============================================================================= 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 15.141 -2.817 -12.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4wB1 SER 28 HA -0.00 -0.09 0.19 -0.75 4.49 3.83 2x4wB1 SER 28 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.91 2x4wB1 SER 28 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.88 2x4wB1 ALA 29 H -0.00 0.02 0.07 -0.55 8.40 7.94 2x4wB1 ALA 29 HA -0.00 0.09 0.31 -0.75 4.34 3.98 2x4wB1 ALA 29 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 2x4wB1 PRO 30 HA -0.00 0.02 0.52 -0.51 4.44 4.46 2x4wB1 PRO 30 HB2 -0.00 0.14 0.02 -0.04 2.28 2.40 2x4wB1 PRO 30 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.11 2x4wB1 PRO 30 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2x4wB1 PRO 30 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 2x4wB1 PRO 30 HD2 -0.00 0.02 0.23 -0.04 3.68 3.88 2x4wB1 PRO 30 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 2x4wB1 ALA 31 H -0.00 0.04 0.17 -0.55 8.40 8.06 2x4wB1 ALA 31 HA -0.00 0.08 0.54 -0.75 4.34 4.20 2x4wB1 ALA 31 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 2x4wB1 THR 32 H -0.00 0.16 0.20 -0.55 8.28 8.09 2x4wB1 THR 32 HA -0.00 0.19 0.90 -0.75 4.39 4.72 2x4wB1 THR 32 HB -0.00 -0.05 0.12 -0.04 4.32 4.34 2x4wB1 THR 32 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.03 2x4wB1 GLY 33 H -0.01 0.10 0.09 -0.55 8.43 8.07 2x4wB1 GLY 33 HA2 -0.01 0.14 0.75 -0.51 4.01 4.38 2x4wB1 GLY 33 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2x4wB1 GLY 34 H -0.01 0.10 0.10 -0.55 8.43 8.07 2x4wB1 GLY 34 HA2 -0.00 0.21 0.83 -0.51 4.01 4.53 2x4wB1 GLY 34 HA3 -0.00 -0.00 0.39 -0.51 4.01 3.89 2x4wB1 VAL 35 H 0.00 0.09 0.08 -0.55 8.24 7.86 2x4wB1 VAL 35 HA -0.00 0.14 0.39 -0.75 4.13 3.90 2x4wB1 VAL 35 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 2x4wB1 VAL 35 HG13 0.01 0.02 0.04 -0.04 0.97 0.99 2x4wB1 VAL 35 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 2x4wB1 LYS 37 HA -0.00 -0.02 0.25 -0.75 4.32 3.79 2x4wB1 LYS 37 HB2 -0.24 -0.04 0.04 -0.04 1.87 1.60 2x4wB1 LYS 37 HB3 0.08 -0.08 -0.02 -0.04 1.79 1.73 2x4wB1 LYS 37 HG2 0.06 -0.01 -0.10 -0.04 1.46 1.36 2x4wB1 LYS 37 HG3 0.00 0.03 -0.81 -0.04 1.46 0.64 2x4wB1 LYS 37 HD2 0.05 0.04 -0.07 -0.04 1.69 1.67 2x4wB1 LYS 37 HD3 0.34 -0.03 -0.05 -0.04 1.68 1.89 2x4wB1 LYS 37 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.98 2x4wB1 LYS 37 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 2x4wB1 PRO 38 HA -0.01 0.12 0.35 -0.51 4.44 4.39 2x4wB1 PRO 38 HB2 0.06 -0.00 0.00 -0.04 2.28 2.30 2x4wB1 PRO 38 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2x4wB1 PRO 38 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 2x4wB1 PRO 38 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 2x4wB1 PRO 38 HD2 0.09 0.06 0.17 -0.04 3.68 3.96 2x4wB1 PRO 38 HD3 0.02 0.14 0.17 -0.04 3.65 3.95 2x4wB1 HIS 39 H 0.14 0.05 -0.22 -0.55 8.41 7.83 2x4wB1 HIS 39 HA 0.00 0.10 0.40 -0.75 4.63 4.37 2x4wB1 HIS 39 HB2 0.00 -0.00 0.06 -0.04 3.26 3.28 2x4wB1 HIS 39 HB3 0.00 -0.04 0.05 -0.04 3.20 3.17 2x4wB1 HIS 39 HD2 0.00 -0.05 -0.02 -0.04 6.97 6.86 2x4wB1 HIS 39 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2x4wB1 ARG 40 H -0.45 0.28 -0.43 -0.55 8.46 7.31 2x4wB1 ARG 40 HA -0.16 0.05 0.21 -0.75 4.34 3.69 2x4wB1 ARG 40 HB2 -0.19 0.23 0.08 -0.04 1.90 1.97 2x4wB1 ARG 40 HB3 -0.14 -0.05 0.05 -0.04 1.80 1.62 2x4wB1 ARG 40 HG2 -0.55 -0.08 -0.06 -0.04 1.67 0.94 2x4wB1 ARG 40 HG3 -0.59 0.01 0.05 -0.04 1.67 1.10 2x4wB1 ARG 40 HD2 -0.11 0.02 0.03 -0.04 3.22 3.13 2x4wB1 ARG 40 HD3 -0.08 -0.07 0.01 -0.04 3.22 3.03