============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 3 0.840 16.635 9.833 -6.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d9pZ1 PRO -1 HA 0.01 -0.11 0.24 -0.51 4.44 4.06 3d9pZ1 PRO -1 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 3d9pZ1 PRO -1 HB3 0.00 0.00 0.00 -0.04 2.02 1.99 3d9pZ1 PRO -1 HG2 0.01 -0.01 0.03 -0.04 2.03 2.01 3d9pZ1 PRO -1 HG3 0.00 -0.01 0.03 -0.04 2.03 2.02 3d9pZ1 PRO -1 HD2 0.01 -0.01 0.03 -0.04 3.68 3.67 3d9pZ1 PRO -1 HD3 0.01 -0.01 0.02 -0.04 3.65 3.63 3d9pZ1 SER 0 H 0.01 0.07 0.10 -0.55 8.46 8.10 3d9pZ1 SER 0 HA 0.05 0.08 0.49 -0.75 4.49 4.35 3d9pZ1 SER 0 HB2 0.05 0.07 0.05 -0.04 3.95 4.08 3d9pZ1 SER 0 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 3d9pZ1 TYR 1 H 0.16 0.09 0.11 -0.55 8.29 8.09 3d9pZ1 TYR 1 HA 0.00 0.14 0.32 -0.75 4.56 4.27 3d9pZ1 TYR 1 HB2 0.00 0.03 0.10 -0.04 3.06 3.15 3d9pZ1 TYR 1 HB3 0.00 -0.01 0.09 -0.04 2.98 3.02 3d9pZ1 TYR 1 HD2 0.00 -0.00 -0.10 -0.04 7.15 7.00 3d9pZ1 TYR 1 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 3d9pZ1 PRO 3 HA -0.09 -0.02 0.24 -0.51 4.44 4.06 3d9pZ1 PRO 3 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 3d9pZ1 PRO 3 HB3 0.10 -0.00 0.06 -0.04 2.02 2.13 3d9pZ1 PRO 3 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 3d9pZ1 PRO 3 HG3 0.03 0.01 0.05 -0.04 2.03 2.09 3d9pZ1 PRO 3 HD2 -0.05 0.02 0.35 -0.04 3.68 3.95 3d9pZ1 PRO 3 HD3 0.05 0.04 0.15 -0.04 3.65 3.85 3d9pZ1 THR 4 H -0.11 0.18 0.03 -0.55 8.28 7.84 3d9pZ1 THR 4 HA -0.04 0.15 0.40 -0.75 4.39 4.15 3d9pZ1 THR 4 HB -0.04 0.02 0.09 -0.04 4.32 4.35 3d9pZ1 THR 4 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16 3d9pZ1 PRO 6 HA -0.01 0.02 -0.03 -0.51 4.44 3.90 3d9pZ1 PRO 6 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 3d9pZ1 PRO 6 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.00 3d9pZ1 PRO 6 HG2 -0.01 -0.02 0.04 -0.04 2.03 1.99 3d9pZ1 PRO 6 HG3 -0.01 0.02 0.15 -0.04 2.03 2.15 3d9pZ1 PRO 6 HD2 -0.03 -0.03 -0.08 -0.04 3.68 3.50 3d9pZ1 PRO 6 HD3 -0.03 0.08 -0.62 -0.04 3.65 3.03