============================================================================= 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 28.489 30.097 106.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1re3G1 GLY 1 HA2 0.04 -0.08 0.16 -0.51 4.01 3.62 1re3G1 GLY 1 HA3 0.03 -0.02 0.15 -0.51 4.01 3.66 1re3G1 HIS 2 H 0.12 0.06 0.10 -0.55 8.41 8.14 1re3G1 HIS 2 HA 0.00 0.13 0.67 -0.75 4.63 4.68 1re3G1 HIS 2 HB2 0.00 -0.00 0.03 -0.04 3.26 3.26 1re3G1 HIS 2 HB3 0.00 -0.03 0.07 -0.04 3.20 3.20 1re3G1 HIS 2 HD2 0.00 -0.02 -0.14 -0.04 6.97 6.76 1re3G1 HIS 2 HE1 0.00 0.02 -0.05 -0.04 7.75 7.67 1re3G1 ARG 3 H -0.36 0.18 0.09 -0.55 8.46 7.81 1re3G1 ARG 3 HA -0.20 0.19 0.85 -0.75 4.34 4.42 1re3G1 ARG 3 HB2 -0.09 0.01 0.02 -0.04 1.90 1.80 1re3G1 ARG 3 HB3 -0.13 -0.01 0.17 -0.04 1.80 1.79 1re3G1 ARG 3 HG2 -0.07 -0.02 -0.02 -0.04 1.67 1.53 1re3G1 ARG 3 HG3 -0.09 0.03 0.03 -0.04 1.67 1.60 1re3G1 ARG 3 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.09 1re3G1 ARG 3 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1re3G1 PRO 4 HA -0.16 0.07 0.15 -0.51 4.44 3.99 1re3G1 PRO 4 HB2 -0.03 0.03 0.05 -0.04 2.28 2.29 1re3G1 PRO 4 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1re3G1 PRO 4 HG2 -0.07 0.03 -0.00 -0.04 2.03 1.94 1re3G1 PRO 4 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 1re3G1 PRO 4 HD2 -0.13 0.12 0.18 -0.04 3.68 3.80 1re3G1 PRO 4 HD3 -0.14 0.16 0.02 -0.04 3.65 3.66