============================================================================= 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 25.083 31.735 -0.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ltjH1 GLY 1 HA2 0.11 -0.07 0.17 -0.51 4.01 3.72 1ltjH1 GLY 1 HA3 0.04 -0.02 0.16 -0.51 4.01 3.67 1ltjH1 HIS 2 H 0.13 0.10 0.13 -0.55 8.41 8.22 1ltjH1 HIS 2 HA 0.00 0.24 0.94 -0.75 4.63 5.06 1ltjH1 HIS 2 HB2 0.00 -0.03 0.02 -0.04 3.26 3.21 1ltjH1 HIS 2 HB3 0.00 0.03 -0.05 -0.04 3.20 3.13 1ltjH1 HIS 2 HD2 0.00 -0.01 -0.10 -0.04 6.97 6.81 1ltjH1 HIS 2 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 1ltjH1 ARG 3 H 0.05 0.17 0.03 -0.55 8.46 8.16 1ltjH1 ARG 3 HA -0.11 0.21 0.87 -0.75 4.34 4.55 1ltjH1 ARG 3 HB2 0.00 0.00 0.19 -0.04 1.90 2.05 1ltjH1 ARG 3 HB3 -0.02 -0.00 0.14 -0.04 1.80 1.88 1ltjH1 ARG 3 HG2 -0.02 -0.00 -0.21 -0.04 1.67 1.41 1ltjH1 ARG 3 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.60 1ltjH1 ARG 3 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1ltjH1 ARG 3 HD3 -0.07 0.10 -0.06 -0.04 3.22 3.15 1ltjH1 PRO 4 HA 0.09 0.08 0.17 -0.51 4.44 4.27 1ltjH1 PRO 4 HB2 0.06 0.03 0.04 -0.04 2.28 2.38 1ltjH1 PRO 4 HB3 0.24 0.01 0.02 -0.04 2.02 2.25 1ltjH1 PRO 4 HG2 -0.05 0.04 -0.02 -0.04 2.03 1.96 1ltjH1 PRO 4 HG3 -0.06 0.04 0.01 -0.04 2.03 1.97 1ltjH1 PRO 4 HD2 -0.27 0.23 0.07 -0.04 3.68 3.66 1ltjH1 PRO 4 HD3 -0.71 0.05 -0.28 -0.04 3.65 2.67