============================================================================= 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. HIS 2 0.900 -311.611 -4.174-120.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m1jJ1 GLY 1 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 1m1jJ1 GLY 1 HA3 0.02 -0.05 0.21 -0.51 4.01 3.69 1m1jJ1 HIS 2 H 0.12 0.07 0.09 -0.55 8.41 8.15 1m1jJ1 HIS 2 HA 0.00 0.18 0.78 -0.75 4.63 4.84 1m1jJ1 HIS 2 HB2 0.00 -0.09 0.07 -0.04 3.26 3.20 1m1jJ1 HIS 2 HB3 0.00 0.03 0.02 -0.04 3.20 3.20 1m1jJ1 HIS 2 HD2 0.00 0.07 0.07 -0.04 6.97 7.07 1m1jJ1 HIS 2 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1m1jJ1 ARG 3 H 0.10 0.13 0.03 -0.55 8.46 8.17 1m1jJ1 ARG 3 HA -0.10 0.22 0.84 -0.75 4.34 4.54 1m1jJ1 ARG 3 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 1m1jJ1 ARG 3 HB3 -0.02 0.05 0.05 -0.04 1.80 1.84 1m1jJ1 ARG 3 HG2 -0.02 -0.02 -0.48 -0.04 1.67 1.12 1m1jJ1 ARG 3 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.50 1m1jJ1 ARG 3 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.10 1m1jJ1 ARG 3 HD3 -0.09 0.28 0.02 -0.04 3.22 3.39 1m1jJ1 PRO 4 HA 0.06 0.13 0.35 -0.51 4.44 4.48 1m1jJ1 PRO 4 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 1m1jJ1 PRO 4 HB3 0.07 0.03 0.05 -0.04 2.02 2.14 1m1jJ1 PRO 4 HG2 0.14 0.05 -0.00 -0.04 2.03 2.18 1m1jJ1 PRO 4 HG3 0.36 0.02 -0.07 -0.04 2.03 2.30 1m1jJ1 PRO 4 HD2 -0.08 0.13 0.07 -0.04 3.68 3.76 1m1jJ1 PRO 4 HD3 -0.22 0.14 -0.26 -0.04 3.65 3.26