============================================================================= 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 11.166 34.337 40.567 -99.200 -91.000 TYR 2 0.840 15.195 22.922 37.760 -99.200 -91.000 TYR 3 0.840 5.193 25.876 32.573 -99.200 -91.000 TYR 4 0.840 14.913 31.892 29.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1unoB1 TYR 1 HA 0.02 0.06 0.07 -0.75 4.56 3.96 1unoB1 TYR 1 HB2 0.01 -0.05 0.04 -0.04 3.06 3.01 1unoB1 TYR 1 HB3 0.01 -0.01 0.03 -0.04 2.98 2.97 1unoB1 TYR 1 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 1unoB1 TYR 1 HE2 0.02 -0.02 0.01 -0.04 6.85 6.81 1unoB1 TYR 3 HA -0.01 0.02 0.09 -0.75 4.56 3.91 1unoB1 TYR 3 HB2 -0.02 -0.02 0.04 -0.04 3.06 3.02 1unoB1 TYR 3 HB3 -0.05 0.00 0.04 -0.04 2.98 2.94 1unoB1 TYR 3 HD2 -0.01 0.03 0.05 -0.04 7.15 7.18 1unoB1 TYR 3 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.81 1unoB1 TYR 5 HA -0.00 0.05 0.13 -0.75 4.56 3.99 1unoB1 TYR 5 HB2 -0.03 -0.03 0.09 -0.04 3.06 3.05 1unoB1 TYR 5 HB3 -0.03 -0.02 0.06 -0.04 2.98 2.94 1unoB1 TYR 5 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 1unoB1 TYR 5 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1unoB1 TYR 7 HA 0.02 -0.03 0.11 -0.75 4.56 3.91 1unoB1 TYR 7 HB2 -0.00 0.02 0.05 -0.04 3.06 3.09 1unoB1 TYR 7 HB3 0.00 -0.02 0.05 -0.04 2.98 2.97 1unoB1 TYR 7 HD2 0.01 0.02 0.04 -0.04 7.15 7.18 1unoB1 TYR 7 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1unoB1 LYS 9 HA 0.03 -0.02 0.08 -0.75 4.32 3.66 1unoB1 LYS 9 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 1unoB1 LYS 9 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 1unoB1 LYS 9 HG2 0.02 0.04 0.06 -0.04 1.46 1.53 1unoB1 LYS 9 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1unoB1 LYS 9 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 1unoB1 LYS 9 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1unoB1 LYS 9 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1unoB1 LYS 9 HE3 0.01 0.02 0.01 -0.04 2.99 3.00