============================================================================= 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 6.530 -1.406 29.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qqsC1 ARG 17 HA 0.04 -0.09 0.11 -0.75 4.34 3.65 2qqsC1 ARG 17 HB2 0.03 0.00 0.05 -0.04 1.90 1.94 2qqsC1 ARG 17 HB3 0.03 0.00 0.17 -0.04 1.80 1.97 2qqsC1 ARG 17 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 2qqsC1 ARG 17 HG3 0.02 -0.01 0.03 -0.04 1.67 1.66 2qqsC1 ARG 17 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 2qqsC1 ARG 17 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 2qqsC1 HIS 18 H 0.07 0.04 0.02 -0.55 8.41 8.00 2qqsC1 HIS 18 HA 0.00 0.06 0.37 -0.75 4.63 4.30 2qqsC1 HIS 18 HB2 0.00 -0.02 0.08 -0.04 3.26 3.28 2qqsC1 HIS 18 HB3 0.00 0.05 0.35 -0.04 3.20 3.55 2qqsC1 HIS 18 HD2 0.00 -0.03 0.02 -0.04 6.97 6.92 2qqsC1 HIS 18 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2qqsC1 ARG 19 H -0.02 0.07 -0.03 -0.55 8.46 7.94 2qqsC1 ARG 19 HA -0.04 0.14 0.12 -0.75 4.34 3.80 2qqsC1 ARG 19 HB2 -0.00 -0.25 0.23 -0.04 1.90 1.84 2qqsC1 ARG 19 HB3 -0.06 0.06 0.11 -0.04 1.80 1.87 2qqsC1 ARG 19 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.60 2qqsC1 ARG 19 HG3 0.01 0.40 -0.15 -0.04 1.67 1.90 2qqsC1 ARG 19 HD2 0.01 0.09 0.01 -0.04 3.22 3.29 2qqsC1 ARG 19 HD3 0.01 -0.15 0.05 -0.04 3.22 3.09 2qqsC1 VAL 21 HA -0.02 0.01 0.06 -0.75 4.13 3.42 2qqsC1 VAL 21 HB -0.02 -0.01 -0.01 -0.04 2.12 2.03 2qqsC1 VAL 21 HG13 -0.01 0.00 0.00 -0.04 0.97 0.93 2qqsC1 VAL 21 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.85