============================================================================= 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 56.821 116.419 124.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q9iS1 GLY 1 HA2 0.03 -0.05 0.13 -0.51 4.01 3.61 2q9iS1 GLY 1 HA3 0.04 -0.09 0.21 -0.51 4.01 3.66 2q9iS1 HIS 2 H 0.12 0.07 0.09 -0.55 8.41 8.14 2q9iS1 HIS 2 HA 0.00 0.11 0.68 -0.75 4.63 4.66 2q9iS1 HIS 2 HB2 0.00 -0.01 0.05 -0.04 3.26 3.26 2q9iS1 HIS 2 HB3 0.00 -0.01 0.07 -0.04 3.20 3.22 2q9iS1 HIS 2 HD2 0.00 -0.01 -0.15 -0.04 6.97 6.77 2q9iS1 HIS 2 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2q9iS1 ARG 3 H -0.33 0.17 0.10 -0.55 8.46 7.84 2q9iS1 ARG 3 HA -0.18 0.21 0.78 -0.75 4.34 4.40 2q9iS1 ARG 3 HB2 -0.09 0.06 0.06 -0.04 1.90 1.89 2q9iS1 ARG 3 HB3 -0.14 -0.05 0.18 -0.04 1.80 1.76 2q9iS1 ARG 3 HG2 -0.07 -0.04 -0.02 -0.04 1.67 1.50 2q9iS1 ARG 3 HG3 -0.08 0.04 0.02 -0.04 1.67 1.61 2q9iS1 ARG 3 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 2q9iS1 ARG 3 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 2q9iS1 PRO 4 HA -0.18 0.09 0.19 -0.51 4.44 4.02 2q9iS1 PRO 4 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 2q9iS1 PRO 4 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 2q9iS1 PRO 4 HG2 -0.06 0.02 0.02 -0.04 2.03 1.97 2q9iS1 PRO 4 HG3 -0.03 0.04 0.04 -0.04 2.03 2.03 2q9iS1 PRO 4 HD2 -0.12 0.11 0.18 -0.04 3.68 3.81 2q9iS1 PRO 4 HD3 -0.13 0.22 0.01 -0.04 3.65 3.70