# # Scalar coupling data for Ubq # Column 1: Residue number # Column 2: Four atoms that define the dihedral, each labelled by residue number and atom name # Column 3: Experimental scalar coupling # Column 4: Calculated scalar coupling from ff99SB simulation # Column 5: Calculated scalar coupling from ff99SB-ILDN simulation # 1 1_HA_1_CA_1_CB_1_1HB 4.30 4.08 4.19 3 3_HA_3_CA_3_CB_3_HB 4.70 2.84 3.03 4 4_HA_4_CA_4_CB_4_1HB 11.90 10.57 10.54 4 4_HA_4_CA_4_CB_4_2HB 3.60 3.99 4.09 5 5_HA_5_CA_5_CB_5_HB 9.60 9.42 8.94 6 6_HA_6_CA_6_CB_6_1HB 6.20 6.80 7.41 6 6_HA_6_CA_6_CB_6_2HB 7.00 6.62 6.00 8 8_HA_8_CA_8_CB_8_1HB 8.70 5.87 9.35 8 8_HA_8_CA_8_CB_8_2HB 4.10 7.59 4.50 11 11_HA_11_CA_11_CB_11_1HB 5.70 7.15 6.93 11 11_HA_11_CA_11_CB_11_2HB 6.70 5.21 5.50 13 13_HA_13_CA_13_CB_13_HB 7.70 3.09 4.61 15 15_HA_15_CA_15_CB_15_1HB 8.40 7.32 10.18 15 15_HA_15_CA_15_CB_15_2HB 1.40 5.41 3.68 16 16_HA_16_CA_16_CB_16_1HB 5.50 6.46 6.36 16 16_HA_16_CA_16_CB_16_2HB 8.20 7.18 7.28 17 17_HA_17_CA_17_CB_17_HB 2.70 2.87 2.81 18 18_HA_18_CA_18_CB_18_1HB 9.30 6.86 8.83 18 18_HA_18_CA_18_CB_18_2HB 2.50 6.50 4.40 19 19_HA_19_CA_19_CB_19_1HB 6.80 7.07 8.00 19 19_HA_19_CA_19_CB_19_2HB 7.30 6.78 6.71 20 20_HA_20_CA_20_CB_20_1HB 9.40 6.69 5.51 20 20_HA_20_CA_20_CB_20_2HB 3.00 3.15 3.27 23 23_HA_23_CA_23_CB_23_HB 10.20 7.24 9.93 25 25_HA_25_CA_25_CB_25_1HB 8.40 3.39 4.71 25 25_HA_25_CA_25_CB_25_2HB 5.30 10.33 9.39 26 26_HA_26_CA_26_CB_26_HB 9.90 10.04 10.02 27 27_HA_27_CA_27_CB_27_1HB 10.60 10.68 10.64 27 27_HA_27_CA_27_CB_27_2HB 2.40 2.93 2.85 29 29_HA_29_CA_29_CB_29_1HB 9.20 10.24 10.34 29 29_HA_29_CA_29_CB_29_2HB 1.90 3.07 2.96 30 30_HA_30_CA_30_CB_30_HB 10.50 9.99 10.03 31 31_HA_31_CA_31_CB_31_1HB 3.80 3.29 3.22 31 31_HA_31_CA_31_CB_31_2HB 11.30 10.68 10.65 32 32_HA_32_CA_32_CB_32_1HB 7.40 3.36 4.42 32 32_HA_32_CA_32_CB_32_2HB 5.30 10.60 9.51 33 33_HA_33_CA_33_CB_33_1HB 9.00 8.61 8.54 33 33_HA_33_CA_33_CB_33_2HB 4.00 4.83 4.98 34 34_HA_34_CA_34_CB_34_1HB 10.20 9.69 10.02 34 34_HA_34_CA_34_CB_34_2HB 4.40 3.61 3.39 36 36_HA_36_CA_36_CB_36_HB 8.80 4.19 7.02 37 37_HA_37_CA_37_CB_37_1HB 6.50 5.65 6.81 37 37_HA_37_CA_37_CB_37_2HB 7.00 6.85 6.83 38 38_HA_38_CA_38_CB_38_1HB 7.80 9.11 7.68 38 38_HA_38_CA_38_CB_38_2HB 5.40 6.23 6.46 39 39_HA_39_CA_39_CB_39_1HB 4.70 3.60 4.01 39 39_HA_39_CA_39_CB_39_2HB 4.40 10.33 6.08 40 40_HA_40_CA_40_CB_40_1HB 12.20 9.50 9.17 40 40_HA_40_CA_40_CB_40_2HB 2.00 4.26 4.70 42 42_HA_42_CA_42_CB_42_1HB 8.30 5.57 4.55 42 42_HA_42_CA_42_CB_42_2HB 4.30 7.82 8.95 43 43_HA_43_CA_43_CB_43_1HB 9.90 7.97 10.35 43 43_HA_43_CA_43_CB_43_2HB 1.50 5.47 2.93 44 44_HA_44_CA_44_CB_44_HB 8.00 7.81 9.89 45 45_HA_45_CA_45_CB_45_1HB 3.50 3.46 3.34 45 45_HA_45_CA_45_CB_45_2HB 9.80 10.68 10.75 50 50_HA_50_CA_50_CB_50_1HB 11.40 10.23 10.73 50 50_HA_50_CA_50_CB_50_2HB 3.90 3.87 3.71 51 51_HA_51_CA_51_CB_51_1HB 9.20 9.31 6.61 51 51_HA_51_CA_51_CB_51_2HB 3.20 4.41 7.22 52 52_HA_52_CA_52_CB_52_1HB 10.00 7.05 10.14 52 52_HA_52_CA_52_CB_52_2HB 1.30 5.60 4.69 54 54_HA_54_CA_54_CB_54_1HB 11.30 9.93 10.28 54 54_HA_54_CA_54_CB_54_2HB 1.40 3.69 3.44 55 55_HA_55_CA_55_CB_55_HB 2.40 2.06 2.17 56 56_HA_56_CA_56_CB_56_1HB 9.90 8.38 10.41 56 56_HA_56_CA_56_CB_56_2HB 2.10 4.85 2.90 58 58_HA_58_CA_58_CB_58_1HB 11.40 3.26 6.26 58 58_HA_58_CA_58_CB_58_2HB 2.40 10.41 7.90 59 59_HA_59_CA_59_CB_59_1HB 10.00 10.34 10.52 59 59_HA_59_CA_59_CB_59_2HB 1.80 2.81 2.93 60 60_HA_60_CA_60_CB_60_1HB 6.70 3.08 7.34 60 60_HA_60_CA_60_CB_60_2HB 5.50 10.44 6.62 61 61_HA_61_CA_61_CB_61_HB 9.80 9.73 10.08 62 62_HA_62_CA_62_CB_62_1HB 11.10 9.80 9.48 62 62_HA_62_CA_62_CB_62_2HB 3.10 3.69 3.55 63 63_HA_63_CA_63_CB_63_1HB 3.50 4.33 4.38 63 63_HA_63_CA_63_CB_63_2HB 4.40 4.91 4.50 64 64_HA_64_CA_64_CB_64_1HB 9.90 10.33 10.39 64 64_HA_64_CA_64_CB_64_2HB 1.50 3.43 3.37 65 65_HA_65_CA_65_CB_65_1HB 8.90 7.53 8.16 65 65_HA_65_CA_65_CB_65_2HB 4.20 2.84 2.87 66 66_HA_66_CA_66_CB_66_HB 10.60 9.10 9.03 68 68_HA_68_CA_68_CB_68_1HB 10.10 8.00 8.45 68 68_HA_68_CA_68_CB_68_2HB 2.00 5.28 4.69 69 69_HA_69_CA_69_CB_69_1HB 4.70 3.83 3.96 69 69_HA_69_CA_69_CB_69_2HB 9.50 10.56 10.43 70 70_HA_70_CA_70_CB_70_HB 7.30 4.65 3.23 72 72_HA_72_CA_72_CB_72_1HB 6.40 3.95 3.71 72 72_HA_72_CA_72_CB_72_2HB 6.60 8.44 9.04 73 73_HA_73_CA_73_CB_73_1HB 8.60 6.91 10.08 73 73_HA_73_CA_73_CB_73_2HB 4.50 6.61 3.89