============================================================================= 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 -6.605 -38.769 -1.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n73G1 GLY 1 HA2 0.04 -0.08 0.15 -0.51 4.01 3.61 1n73G1 GLY 1 HA3 0.04 -0.03 0.19 -0.51 4.01 3.70 1n73G1 HIS 2 H 0.12 0.03 0.11 -0.55 8.41 8.14 1n73G1 HIS 2 HA 0.00 0.13 0.67 -0.75 4.63 4.68 1n73G1 HIS 2 HB2 0.00 -0.00 0.09 -0.04 3.26 3.31 1n73G1 HIS 2 HB3 0.00 0.00 0.06 -0.04 3.20 3.22 1n73G1 HIS 2 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1n73G1 HIS 2 HE1 0.00 0.03 0.01 -0.04 7.75 7.74 1n73G1 ARG 3 H -0.63 0.07 0.11 -0.55 8.46 7.45 1n73G1 ARG 3 HA -0.13 0.29 0.93 -0.75 4.34 4.68 1n73G1 ARG 3 HB2 -0.07 0.05 -0.04 -0.04 1.90 1.79 1n73G1 ARG 3 HB3 -0.14 -0.05 0.11 -0.04 1.80 1.68 1n73G1 ARG 3 HG2 -0.06 -0.04 0.08 -0.04 1.67 1.61 1n73G1 ARG 3 HG3 -0.07 0.04 0.11 -0.04 1.67 1.71 1n73G1 ARG 3 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1n73G1 ARG 3 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1n73G1 PRO 4 HA -0.21 0.04 0.10 -0.51 4.44 3.86 1n73G1 PRO 4 HB2 -0.06 0.06 -0.05 -0.04 2.28 2.19 1n73G1 PRO 4 HB3 -0.02 0.03 0.04 -0.04 2.02 2.02 1n73G1 PRO 4 HG2 0.03 0.05 -0.04 -0.04 2.03 2.03 1n73G1 PRO 4 HG3 0.13 0.01 0.02 -0.04 2.03 2.15 1n73G1 PRO 4 HD2 -0.12 0.27 -0.38 -0.04 3.68 3.41 1n73G1 PRO 4 HD3 -0.41 -0.11 -0.33 -0.04 3.65 2.75