Table 1.

Effect of environment on the excitation wavelength in nanometers and index of the lowest energy states involving metal/corrin to Ade, metal to σ^∗ and metal to corrin transitions

Time (ns)	Type of transition	Solvent	Protein
24a	metal/corrin to Ade	387.2, S20	445.3, S8
	metal to σ∗	481.3, S7	491.0, S4
	metal to corrin	568.6, S2	540.7, S2
44a	metal/corrin to Ade	399.0, S20	519.8, S4
	metal to σ∗	493.9, S6	488.0, S7
	metal to corrin	621.8, S3	600.0, S2
52a	metal/corrin to Ade	423.4, S14	579.6, S3
	metal to σ∗	475.0, S9	486.5, S8
	metal to corrin	619.3, S2	595.2, S2
96a	metal/corrin to Ade	473.5, S10	596.9, S4
	metal to σ∗	601.2, S2	601.9, S3
	metal to corrin	593.6, S3	572.7, S6
108b	metal/corrin to Ade	453.8, S14	476.9, S10
	metal to σ∗	511.2, S8	516.4, S6
	metal to corrin	624.2, S2	604.8, S2
115b	metal/corrin to Ade	439.1, S14	627.0, S2
	metal to σ∗	544.7, S4	545.0, S5
	metal to corrin	590.8, S2	699.3, S1
125b	metal/corrin to Ade	483.2, S11	493.2, S8
	metal to σ∗	559.4, S5	559.9, S4
	metal to corrin	638.9, S3	640.5, S3
137b	metal/corrin to Ade	468.0, S14	661.6, S3
	metal to σ∗	703.8, S2	695.3, S2
	metal to corrin	612.7, S3	594.7, S4
146b	metal/corrin to Ade	458.6, S11	565.3, S5
	metal to σ∗	558.5, S4	567.3, S4
	metal to corrin	598.6, S2	681.9, S3
154b	metal/corrin to Ade	399.7, S23	475.9, S10
	metal to σ∗	562.1, S4	559.1, S3
	metal to corrin	712.1, S1	668.1, S1

The Def2SVP basis set was used for all calculations. S_n indicates the n^th excited singlet state.

^aStructures from traj. 1 (Detailed data for the other structures are provided in the Supporting materials and methods).

^bStructures from traj. 3.