============================================================================= 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 -83.792 63.994 1.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wbzP1 SER 1 HA 0.01 -0.11 0.21 -0.75 4.49 3.85 1wbzP1 SER 1 HB2 0.01 -0.03 0.05 -0.04 3.95 3.93 1wbzP1 SER 1 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1wbzP1 SER 2 H 0.02 0.03 0.08 -0.55 8.46 8.05 1wbzP1 SER 2 HA 0.06 0.06 0.42 -0.75 4.49 4.28 1wbzP1 SER 2 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 1wbzP1 SER 2 HB3 0.03 -0.02 0.09 -0.04 3.93 3.99 1wbzP1 TYR 3 H 0.17 0.07 0.17 -0.55 8.29 8.15 1wbzP1 TYR 3 HA 0.00 0.10 0.51 -0.75 4.56 4.41 1wbzP1 TYR 3 HB2 0.00 0.04 0.10 -0.04 3.06 3.16 1wbzP1 TYR 3 HB3 0.00 -0.04 0.12 -0.04 2.98 3.02 1wbzP1 TYR 3 HD2 0.00 0.00 -0.06 -0.04 7.15 7.05 1wbzP1 TYR 3 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.76 1wbzP1 ARG 4 H -0.50 0.18 0.09 -0.55 8.46 7.68 1wbzP1 ARG 4 HA -0.26 0.19 1.01 -0.75 4.34 4.53 1wbzP1 ARG 4 HB2 -0.13 0.04 -0.05 -0.04 1.90 1.72 1wbzP1 ARG 4 HB3 -0.20 -0.02 0.13 -0.04 1.80 1.67 1wbzP1 ARG 4 HG2 -0.16 -0.01 -0.32 -0.04 1.67 1.14 1wbzP1 ARG 4 HG3 -0.13 0.03 -0.10 -0.04 1.67 1.43 1wbzP1 ARG 4 HD2 -0.07 -0.01 -0.04 -0.04 3.22 3.06 1wbzP1 ARG 4 HD3 -0.07 -0.02 -0.04 -0.04 3.22 3.04 1wbzP1 ARG 5 H -0.27 0.16 0.00 -0.55 8.46 7.80 1wbzP1 ARG 5 HA -0.29 0.07 0.42 -0.75 4.34 3.78 1wbzP1 ARG 5 HB2 0.17 -0.02 0.07 -0.04 1.90 2.08 1wbzP1 ARG 5 HB3 -0.02 -0.01 0.14 -0.04 1.80 1.87 1wbzP1 ARG 5 HG2 0.02 0.11 -0.17 -0.04 1.67 1.59 1wbzP1 ARG 5 HG3 0.09 -0.07 0.04 -0.04 1.67 1.70 1wbzP1 ARG 5 HD2 0.05 0.14 -0.03 -0.04 3.22 3.35 1wbzP1 ARG 5 HD3 0.11 -0.05 -0.00 -0.04 3.22 3.23 1wbzP1 PRO 6 HA -0.05 0.15 0.58 -0.51 4.44 4.61 1wbzP1 PRO 6 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.30 1wbzP1 PRO 6 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1wbzP1 PRO 6 HG2 0.02 0.01 -0.03 -0.04 2.03 1.99 1wbzP1 PRO 6 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1wbzP1 PRO 6 HD2 0.06 0.02 0.21 -0.04 3.68 3.93 1wbzP1 PRO 6 HD3 -0.10 0.21 0.30 -0.04 3.65 4.01 1wbzP1 VAL 7 H 0.01 0.11 -0.10 -0.55 8.24 7.72 1wbzP1 VAL 7 HA 0.00 0.17 0.93 -0.75 4.13 4.47 1wbzP1 VAL 7 HB 0.02 -0.00 -0.02 -0.04 2.12 2.07 1wbzP1 VAL 7 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.95 1wbzP1 VAL 7 HG23 0.01 0.06 -0.01 -0.04 0.95 0.97 1wbzP1 GLY 8 H 0.00 0.10 0.10 -0.55 8.43 8.09 1wbzP1 GLY 8 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1wbzP1 GLY 8 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 1wbzP1 ILE 9 H 0.01 0.07 0.06 -0.55 8.25 7.84 1wbzP1 ILE 9 HA 0.01 0.15 0.41 -0.75 4.18 4.00 1wbzP1 ILE 9 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 1wbzP1 ILE 9 HG12 0.01 0.03 0.03 -0.04 1.49 1.52 1wbzP1 ILE 9 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 1wbzP1 ILE 9 HG23 0.01 0.01 0.04 -0.04 0.93 0.94 1wbzP1 ILE 9 HD13 0.01 0.00 0.02 -0.04 0.88 0.87