. Author manuscript; available in PMC: 2011 Jun 16.

Published in final edited form as: J Am Chem Soc. 2010 Jun 16;132(23):8115–8128. doi: 10.1021/ja101428m

Table 4.

Comparison between the Experimentally Derived Distance Restraints (d_low), (d_upp) and Calculated (d_rMD) Interproton Distances of Compound 28 as obtained from Restrained MD Calculation. Violations of Upper Bounds (positive sign) and of Lower Bounds (negative sign) are Given in the Last Column (d_viol)

interproton distance		d_low [Å]	d_upp [Å]	d_MD [Å]	d_viol [Å]
Asp⁵ H^β_proR	Asp⁵ H^α	2.32	2.84	2.629
Asp⁵ H^β_proS	Asp⁵ H^α	2.58	3.15	3.050
Asp⁵ H^α	NMe-His⁶ H^Me	2.08	3.19	2.758
Asp⁵ H^β_proR	NMe-His⁶ H^α	4.13	5.05	4.635
Asp⁵ H^β_proR	NMe-His⁶ H^Me	2.52	3.68	3.286
Asp⁵ H^β_proS	NMe-His⁶ H^α	4.73	5.78	5.248
Asp⁵ H^α	NMe-His⁶ H^α	4.15	5.07	4.608
Asp⁵ H^β_proR	DPhe⁷ H^N	3.15	3.85	3.520
Asp⁵ H^β_proS	DPhe⁷ H^N	3.43	4.19	4.100
Asp⁵ H^β_proR	NMe-Trp⁹ H^Me	2.62	3.78	2.716
Asp⁵ H^α	NMe-Lys¹⁰ H^ζ	3.06	3.74	4.014	+0.27
Asp⁵ H^β_proR	NMe-Lys¹⁰ H^ζ	2.77	3.38	3.054
NMe-His⁶ H^Me	NMe-His⁶ H^α	3.21	4.43	3.913
NMe-His⁶ H^α	DPhe⁷ H^N	2.05	2.51	2.390
NMe-His⁶ H^β	DPhe⁷ H^N	3.71	5.23	4.326
NMe-His⁶ H^Me	DPhe⁷ H^N	3.4	4.64	4.334
NMe-His⁶ H^α	DPhe⁷ H^α	3.78	4.62	4.500
NMe-His⁶ H^Me	NMe-Trp⁹ H^Me	3.24	4.97	3.689
NMe-His⁶ H^Me	NMe-Trp⁹ H^δ1	3.4	4.64	3.660
DPhe⁷ H^N	DPhe⁷ H^α	2.53	3.09	3.053
DPhe⁷ H^β	DPhe⁷ H^N	2.32	3.53	3.187
DPhe⁷ H^N	NMe-Arg⁸ H^α	3.77	4.61	4.748	+0.14
DPhe⁷ H^α	NMe-Arg⁸ H^Me	2.11	3.22	2.679
DPhe⁷ H^β	NMe-Arg⁸ H^β	3.08	5.16	4.752
DPhe⁷ H^β	NMe-Arg⁸ H^Me	2.65	4.52	4.450
DPhe⁷ H^α	NMe-Trp⁹ H^ε1	4.37	5.34	4.472
NMe-Arg⁸ H^Me	NMe-Arg⁸ H^α	3.17	4.39	3.872
NMe-Arg⁸ H^α	NMe-Trp⁹ H^Me	2.08	3.18	2.779
NMe-Arg⁸ H^β	NMe-Trp⁹ H^α	4.23	5.87	5.526
NMe-Arg⁸ H^Me	NMe-Trp⁹ H^α	3.98	5.29	5.034
NMe-Arg⁸ H^Me	NMe-Trp⁹ H^Me	3.34	5.06	4.816
NMe-Arg⁸ H^α	NMe-Trp⁹ H^α	3.75	4.59	4.579
NMe-Arg⁸ H^Me	NMe-Trp⁹ H^δ1	3.3	4.53	4.760	+0.23
NMe-Arg⁸ H^Me	NMe-Trp⁹ H^ε1	3.27	4.5	4.184
NMe-Arg⁸ H^Me	NMe-Trp⁹ H^ε3	3.63	4.9	4.359
NMe-Arg⁸ H^Me	NMe-Trp⁹ H^η2	3.6	4.86	4.123
NMe-Arg⁸ H^Me	NMe-Trp⁹ Hζ²	3.45	4.7	3.806
NMe-Arg⁸ H^Me	NMe-Trp⁹ Hζ³	2.89	4.08	4.327	+0.25
NMe-Arg⁸ H^α	NMe-Lys¹⁰ H^Me	3.32	4.56	4.472
NMe-Arg⁸ H^β	NMe-Lys¹⁰ H^Me	3.26	5.19	5.333	+0.14
NMe-Trp⁹ H^Me	NMe-Trp⁹ H^α	3.15	4.37	3.905
NMe-Trp⁹ H^α	NMe-Lys¹⁰ H^Me	2.23	3.35	2.996
NMe-Trp⁹ H^Me	NMe-Lys¹⁰ H^α	3.56	4.83	4.889	+0.06
NMe-Trp⁹ H^Me	NMe-Lys¹⁰ H^ζ	3.34	4.58	4.504
NMe-Trp⁹ H^Me	NMe-Lys¹⁰ H^δ	3.63	5.59	5.450
NMe-Trp⁹ H^Me	NMe-Lys¹⁰ H^γ1	2.85	4.04	3.964
NMe-Trp⁹ H^Me	NMe-Lys¹⁰ H^γ2	2.85	4.04	3.057
NMe-Trp⁹ H^α	NMe-Lys¹⁰ H^α	3.78	4.62	4.620
NMe-Trp⁹ H^α	Amide¹¹ H^N	3.95	5.52	5.457
NMe-Lys¹⁰ H^β	NMe-Lys¹⁰ H^Me	2.31	4.14	3.617
NMe-Lys¹⁰ H^δ	NMe-Lys¹⁰ H^α	2.57	3.84	4.258	+0.42
NMe-Lys¹⁰ H^δ	NMe-Lys¹⁰ H^ζ	2.83	4.16	3.447
NMe-Lys¹⁰ H^δ	NMe-Lys¹⁰ H^β	2.42	4.36	2.532
NMe-Lys¹⁰ H^δ1	NMe-Lys¹⁰ H^Me	4.33	5.66	5.053
NMe-Lys¹⁰ H^δ2	NMe-Lys¹⁰ H^Me	4.33	5.66	5.731	+0.07
NMe-Lys¹⁰ H^ε	NMe-Lys¹⁰ H^γ	2.99	5.06	3.218
NMe-Lys¹⁰ H^γ	NMe-Lys¹⁰ H^α	2.57	3.85	2.597
NMe-Lys¹⁰ H^γ	NMe-Lys¹⁰ H^ζ	2.88	4.22	3.798
NMe-Lys¹⁰ H^γ	NMe-Lys¹⁰ H^Me	2.96	4.87	4.133
NMe-Lys¹⁰ H^Me	NMe-Lys¹⁰ H^α	3.22	4.44	3.897
NMe-Lys¹⁰ H^α	Amide¹¹ H^N	2.87	4.21	3.349
NMe-Lys¹⁰ H^β	Amide¹¹ H^N	2.94	4.99	3.889
NMe-Lys¹⁰ H^Me	Amide¹¹ H^N	3.43	5.38	4.116