============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 11 0.900 -1.172 -24.027 29.113 -99.200 -91.000 TYR 13 0.840 -5.681 -27.100 23.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4xB1 SER 28 HA 0.00 -0.06 0.13 -0.75 4.49 3.80 2x4xB1 SER 28 HB2 0.00 -0.13 0.12 -0.04 3.95 3.90 2x4xB1 SER 28 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2x4xB1 ALA 29 H 0.00 0.01 0.07 -0.55 8.40 7.93 2x4xB1 ALA 29 HA 0.00 0.07 0.40 -0.75 4.34 4.05 2x4xB1 ALA 29 HB3 0.00 -0.01 0.08 -0.04 1.41 1.43 2x4xB1 PRO 30 HA 0.00 0.01 0.48 -0.51 4.44 4.42 2x4xB1 PRO 30 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 2x4xB1 PRO 30 HB3 0.00 0.01 0.13 -0.04 2.02 2.11 2x4xB1 PRO 30 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 2x4xB1 PRO 30 HG3 0.00 0.05 0.12 -0.04 2.03 2.15 2x4xB1 PRO 30 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 2x4xB1 PRO 30 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 2x4xB1 ALA 31 H 0.00 0.04 0.17 -0.55 8.40 8.07 2x4xB1 ALA 31 HA 0.00 0.07 0.54 -0.75 4.34 4.19 2x4xB1 ALA 31 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2x4xB1 THR 32 H 0.00 0.14 0.20 -0.55 8.28 8.07 2x4xB1 THR 32 HA 0.00 0.23 0.85 -0.75 4.39 4.72 2x4xB1 THR 32 HB 0.00 -0.05 0.11 -0.04 4.32 4.35 2x4xB1 THR 32 HG23 0.00 0.05 -0.18 -0.04 1.22 1.05 2x4xB1 GLY 33 H 0.00 0.19 0.09 -0.55 8.43 8.17 2x4xB1 GLY 33 HA2 0.00 0.19 0.71 -0.51 4.01 4.40 2x4xB1 GLY 33 HA3 0.00 0.04 0.27 -0.51 4.01 3.81 2x4xB1 GLY 34 H 0.00 0.03 -0.09 -0.55 8.43 7.83 2x4xB1 GLY 34 HA2 0.00 -0.02 0.32 -0.51 4.01 3.79 2x4xB1 GLY 34 HA3 0.00 0.14 0.48 -0.51 4.01 4.12 2x4xB1 VAL 35 H 0.00 0.09 0.10 -0.55 8.24 7.88 2x4xB1 VAL 35 HA 0.01 0.12 0.31 -0.75 4.13 3.82 2x4xB1 VAL 35 HB 0.01 0.02 0.12 -0.04 2.12 2.22 2x4xB1 VAL 35 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 2x4xB1 VAL 35 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2x4xB1 LYS 37 HA 0.01 -0.06 0.05 -0.75 4.32 3.57 2x4xB1 LYS 37 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 2x4xB1 LYS 37 HB3 0.00 0.06 0.01 -0.04 1.79 1.82 2x4xB1 LYS 37 HG2 0.00 -0.01 0.16 -0.04 1.46 1.57 2x4xB1 LYS 37 HG3 0.00 0.02 0.13 -0.04 1.46 1.57 2x4xB1 LYS 37 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2x4xB1 LYS 37 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2x4xB1 LYS 37 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 2x4xB1 LYS 37 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2x4xB1 PRO 38 HA 0.05 0.00 0.47 -0.51 4.44 4.45 2x4xB1 PRO 38 HB2 0.02 0.05 -0.01 -0.04 2.28 2.31 2x4xB1 PRO 38 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 2x4xB1 PRO 38 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 2x4xB1 PRO 38 HG3 0.02 0.01 0.02 -0.04 2.03 2.04 2x4xB1 PRO 38 HD2 0.01 0.08 0.14 -0.04 3.68 3.86 2x4xB1 PRO 38 HD3 0.01 0.12 0.10 -0.04 3.65 3.84 2x4xB1 HIS 39 H 0.14 0.03 0.18 -0.55 8.41 8.21 2x4xB1 HIS 39 HA 0.02 0.09 0.45 -0.75 4.63 4.44 2x4xB1 HIS 39 HB2 0.02 0.03 0.12 -0.04 3.26 3.39 2x4xB1 HIS 39 HB3 0.02 -0.05 0.10 -0.04 3.20 3.23 2x4xB1 HIS 39 HD2 0.02 0.03 0.01 -0.04 6.97 6.99 2x4xB1 HIS 39 HE1 0.13 -0.08 -0.22 -0.04 7.75 7.54 2x4xB1 ARG 40 H -0.59 0.19 0.15 -0.55 8.46 7.65 2x4xB1 ARG 40 HA -0.09 0.15 0.96 -0.75 4.34 4.60 2x4xB1 ARG 40 HB2 -0.14 -0.02 0.08 -0.04 1.90 1.78 2x4xB1 ARG 40 HB3 -0.06 -0.01 0.03 -0.04 1.80 1.72 2x4xB1 ARG 40 HG2 -0.06 0.17 -0.64 -0.04 1.67 1.11 2x4xB1 ARG 40 HG3 -0.08 0.01 -0.05 -0.04 1.67 1.51 2x4xB1 ARG 40 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.07 2x4xB1 ARG 40 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.07 2x4xB1 TYR 41 H 0.11 0.13 0.01 -0.55 8.29 7.99 2x4xB1 TYR 41 HA 0.06 0.09 0.09 -0.75 4.56 4.04 2x4xB1 TYR 41 HB2 0.07 0.02 0.05 -0.04 3.06 3.16 2x4xB1 TYR 41 HB3 0.01 0.01 0.08 -0.04 2.98 3.04 2x4xB1 TYR 41 HD2 0.04 0.00 0.02 -0.04 7.15 7.17 2x4xB1 TYR 41 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83