============================================================================= 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. TYR 3 0.840 -16.150 6.209 8.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u38B1 PRO -3 HA -0.04 -0.08 0.17 -0.51 4.44 3.98 1u38B1 PRO -3 HB2 -0.22 0.06 -0.07 -0.04 2.28 2.01 1u38B1 PRO -3 HB3 -0.09 -0.03 0.04 -0.04 2.02 1.91 1u38B1 PRO -3 HG2 -0.51 0.02 -0.11 -0.04 2.03 1.38 1u38B1 PRO -3 HG3 -0.11 -0.01 -0.02 -0.04 2.03 1.85 1u38B1 PRO -3 HD2 0.23 -0.01 0.02 -0.04 3.68 3.87 1u38B1 PRO -3 HD3 0.04 -0.01 0.02 -0.04 3.65 3.65 1u38B1 VAL -2 H -0.08 0.07 0.06 -0.55 8.24 7.74 1u38B1 VAL -2 HA 0.00 0.02 0.42 -0.75 4.13 3.82 1u38B1 VAL -2 HB -0.02 0.05 -0.02 -0.04 2.12 2.08 1u38B1 VAL -2 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.96 1u38B1 VAL -2 HG23 -0.07 -0.01 0.06 -0.04 0.95 0.89 1u38B1 TYR -1 H 0.12 0.13 0.26 -0.55 8.29 8.25 1u38B1 TYR -1 HA 0.00 0.14 0.90 -0.75 4.56 4.85 1u38B1 TYR -1 HB2 0.00 -0.02 0.14 -0.04 3.06 3.14 1u38B1 TYR -1 HB3 0.00 0.04 -0.02 -0.04 2.98 2.96 1u38B1 TYR -1 HD2 0.00 0.05 0.04 -0.04 7.15 7.20 1u38B1 TYR -1 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 1u38B1 ILE 0 H 0.13 0.17 0.05 -0.55 8.25 8.06 1u38B1 ILE 0 HA 0.06 0.25 0.74 -0.75 4.18 4.47 1u38B1 ILE 0 HB 0.03 0.02 0.05 -0.04 1.89 1.94 1u38B1 ILE 0 HG12 0.01 0.02 -0.00 -0.04 1.49 1.48 1u38B1 ILE 0 HG13 0.03 -0.01 0.05 -0.04 1.21 1.24 1u38B1 ILE 0 HG23 0.01 0.05 -0.22 -0.04 0.93 0.73 1u38B1 ILE 0 HD13 0.04 0.00 0.04 -0.04 0.88 0.92