============================================================================= 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 11 0.900 12.821 -38.707 7.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4xH1 SER 28 HA 0.00 -0.07 0.14 -0.75 4.49 3.81 2x4xH1 SER 28 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 2x4xH1 SER 28 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2x4xH1 ALA 29 H 0.00 0.02 0.08 -0.55 8.40 7.95 2x4xH1 ALA 29 HA 0.00 0.08 0.59 -0.75 4.34 4.26 2x4xH1 ALA 29 HB3 0.00 -0.01 0.08 -0.04 1.41 1.43 2x4xH1 PRO 30 HA 0.00 0.03 0.41 -0.51 4.44 4.38 2x4xH1 PRO 30 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 2x4xH1 PRO 30 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2x4xH1 PRO 30 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2x4xH1 PRO 30 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2x4xH1 PRO 30 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 2x4xH1 PRO 30 HD3 0.00 0.13 0.24 -0.04 3.65 3.99 2x4xH1 ALA 31 H 0.00 0.05 0.15 -0.55 8.40 8.06 2x4xH1 ALA 31 HA 0.00 0.08 0.58 -0.75 4.34 4.24 2x4xH1 ALA 31 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 2x4xH1 THR 32 H 0.00 0.16 0.21 -0.55 8.28 8.10 2x4xH1 THR 32 HA 0.00 0.16 0.96 -0.75 4.39 4.76 2x4xH1 THR 32 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 2x4xH1 THR 32 HG23 0.00 0.03 -0.18 -0.04 1.22 1.02 2x4xH1 GLY 33 H 0.00 0.10 0.11 -0.55 8.43 8.09 2x4xH1 GLY 33 HA2 0.00 0.10 0.63 -0.51 4.01 4.23 2x4xH1 GLY 33 HA3 0.00 0.03 0.38 -0.51 4.01 3.91 2x4xH1 GLY 34 H 0.00 0.10 0.08 -0.55 8.43 8.07 2x4xH1 GLY 34 HA2 0.00 0.20 0.83 -0.51 4.01 4.53 2x4xH1 GLY 34 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 2x4xH1 VAL 35 H 0.00 0.08 0.08 -0.55 8.24 7.85 2x4xH1 VAL 35 HA 0.00 0.12 0.27 -0.75 4.13 3.78 2x4xH1 VAL 35 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 2x4xH1 VAL 35 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 2x4xH1 VAL 35 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 2x4xH1 LYS 37 HA 0.01 -0.08 0.04 -0.75 4.32 3.54 2x4xH1 LYS 37 HB2 0.01 -0.03 0.09 -0.04 1.87 1.89 2x4xH1 LYS 37 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 2x4xH1 LYS 37 HG2 0.00 -0.03 0.09 -0.04 1.46 1.48 2x4xH1 LYS 37 HG3 0.00 0.02 0.29 -0.04 1.46 1.74 2x4xH1 LYS 37 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2x4xH1 LYS 37 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2x4xH1 LYS 37 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2x4xH1 LYS 37 HE3 0.00 -0.01 0.04 -0.04 2.99 2.99 2x4xH1 PRO 38 HA 0.04 -0.01 0.44 -0.51 4.44 4.40 2x4xH1 PRO 38 HB2 0.01 0.02 -0.03 -0.04 2.28 2.23 2x4xH1 PRO 38 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 2x4xH1 PRO 38 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2x4xH1 PRO 38 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2x4xH1 PRO 38 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 2x4xH1 PRO 38 HD3 0.01 0.12 0.08 -0.04 3.65 3.82 2x4xH1 HIS 39 H 0.12 0.07 0.09 -0.55 8.41 8.15 2x4xH1 HIS 39 HA 0.00 0.23 0.47 -0.75 4.63 4.58 2x4xH1 HIS 39 HB2 0.00 0.05 0.08 -0.04 3.26 3.35 2x4xH1 HIS 39 HB3 0.00 -0.03 0.11 -0.04 3.20 3.24 2x4xH1 HIS 39 HD2 0.00 0.04 0.02 -0.04 6.97 6.99 2x4xH1 HIS 39 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70