============================================================================= 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 73.102 92.340 119.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q9iT1 GLY 1 HA2 0.06 -0.06 0.16 -0.51 4.01 3.67 2q9iT1 GLY 1 HA3 0.12 -0.11 0.24 -0.51 4.01 3.74 2q9iT1 HIS 2 H 0.38 0.04 0.10 -0.55 8.41 8.38 2q9iT1 HIS 2 HA 0.00 0.18 0.77 -0.75 4.63 4.83 2q9iT1 HIS 2 HB2 0.00 -0.06 0.07 -0.04 3.26 3.23 2q9iT1 HIS 2 HB3 0.00 0.00 0.01 -0.04 3.20 3.17 2q9iT1 HIS 2 HD2 0.00 -0.01 -0.12 -0.04 6.97 6.79 2q9iT1 HIS 2 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 2q9iT1 ARG 3 H 0.06 0.14 0.04 -0.55 8.46 8.15 2q9iT1 ARG 3 HA -0.13 0.26 0.88 -0.75 4.34 4.59 2q9iT1 ARG 3 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.96 2q9iT1 ARG 3 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.75 2q9iT1 ARG 3 HG2 -0.03 0.08 -0.45 -0.04 1.67 1.23 2q9iT1 ARG 3 HG3 -0.01 -0.03 -0.06 -0.04 1.67 1.52 2q9iT1 ARG 3 HD2 -0.04 -0.06 -0.01 -0.04 3.22 3.07 2q9iT1 ARG 3 HD3 -0.07 0.13 0.06 -0.04 3.22 3.30 2q9iT1 PRO 4 HA 0.03 0.11 0.29 -0.51 4.44 4.36 2q9iT1 PRO 4 HB2 -0.03 0.03 0.06 -0.04 2.28 2.30 2q9iT1 PRO 4 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2q9iT1 PRO 4 HG2 -0.10 0.05 -0.00 -0.04 2.03 1.94 2q9iT1 PRO 4 HG3 0.05 0.01 -0.07 -0.04 2.03 1.98 2q9iT1 PRO 4 HD2 -0.17 0.14 0.08 -0.04 3.68 3.68 2q9iT1 PRO 4 HD3 -0.46 0.17 -0.29 -0.04 3.65 3.03