============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 1 0.840 18.577 24.423 23.109 -99.200 -91.000 TYR 2 0.840 12.555 32.495 24.270 -99.200 -91.000 TYR 3 0.840 8.207 21.728 31.891 -99.200 -91.000 TYR 4 0.840 16.894 24.857 33.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1unoA1 TYR 1 HA 0.02 0.05 0.06 -0.75 4.56 3.94 1unoA1 TYR 1 HB2 0.01 -0.03 0.02 -0.04 3.06 3.02 1unoA1 TYR 1 HB3 0.01 -0.05 0.04 -0.04 2.98 2.94 1unoA1 TYR 1 HD2 0.00 -0.00 0.01 -0.04 7.15 7.12 1unoA1 TYR 1 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 1unoA1 TYR 3 HA -0.03 0.03 0.10 -0.75 4.56 3.90 1unoA1 TYR 3 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.03 1unoA1 TYR 3 HB3 -0.00 0.01 0.04 -0.04 2.98 2.98 1unoA1 TYR 3 HD2 -0.01 0.03 0.06 -0.04 7.15 7.19 1unoA1 TYR 3 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.81 1unoA1 TYR 5 HA -0.02 0.04 0.13 -0.75 4.56 3.96 1unoA1 TYR 5 HB2 -0.01 -0.03 0.05 -0.04 3.06 3.03 1unoA1 TYR 5 HB3 -0.02 -0.02 0.09 -0.04 2.98 2.99 1unoA1 TYR 5 HD2 -0.03 0.01 0.02 -0.04 7.15 7.11 1unoA1 TYR 5 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.73 1unoA1 TYR 7 HA -0.10 -0.03 0.12 -0.75 4.56 3.79 1unoA1 TYR 7 HB2 -0.09 0.02 0.05 -0.04 3.06 3.00 1unoA1 TYR 7 HB3 -0.07 -0.02 0.05 -0.04 2.98 2.90 1unoA1 TYR 7 HD2 -0.09 0.02 0.04 -0.04 7.15 7.08 1unoA1 TYR 7 HE2 -0.05 -0.01 0.02 -0.04 6.85 6.77 1unoA1 LYS 9 HA 0.02 -0.02 0.08 -0.75 4.32 3.64 1unoA1 LYS 9 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 1unoA1 LYS 9 HB3 0.02 -0.01 0.03 -0.04 1.79 1.80 1unoA1 LYS 9 HG2 0.03 0.04 0.06 -0.04 1.46 1.55 1unoA1 LYS 9 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 1unoA1 LYS 9 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1unoA1 LYS 9 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1unoA1 LYS 9 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1unoA1 LYS 9 HE3 0.02 0.03 0.01 -0.04 2.99 3.01