============================================================================= 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 12.797 -53.291 -10.547 -99.200 -91.000 TYR 13 0.840 20.387 -52.225 -9.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4yN1 SER 28 HA -0.00 -0.03 0.12 -0.75 4.49 3.83 2x4yN1 SER 28 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2x4yN1 SER 28 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 2x4yN1 ALA 29 H -0.00 0.15 0.08 -0.55 8.40 8.08 2x4yN1 ALA 29 HA 0.00 0.04 0.45 -0.75 4.34 4.08 2x4yN1 ALA 29 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 2x4yN1 PRO 30 HA 0.00 0.02 0.39 -0.51 4.44 4.35 2x4yN1 PRO 30 HB2 0.00 0.15 -0.01 -0.04 2.28 2.39 2x4yN1 PRO 30 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 2x4yN1 PRO 30 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 2x4yN1 PRO 30 HG3 0.00 0.01 0.08 -0.04 2.03 2.07 2x4yN1 PRO 30 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 2x4yN1 PRO 30 HD3 0.00 0.16 0.20 -0.04 3.65 3.96 2x4yN1 ALA 31 H -0.00 0.05 0.16 -0.55 8.40 8.06 2x4yN1 ALA 31 HA -0.00 0.07 0.62 -0.75 4.34 4.28 2x4yN1 ALA 31 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2x4yN1 THR 32 H -0.00 0.14 0.21 -0.55 8.28 8.08 2x4yN1 THR 32 HA 0.00 0.22 0.84 -0.75 4.39 4.69 2x4yN1 THR 32 HB 0.00 -0.05 0.12 -0.04 4.32 4.34 2x4yN1 THR 32 HG23 0.00 0.05 -0.16 -0.04 1.22 1.07 2x4yN1 GLY 33 H 0.00 0.19 0.10 -0.55 8.43 8.18 2x4yN1 GLY 33 HA2 -0.00 0.17 0.56 -0.51 4.01 4.23 2x4yN1 GLY 33 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 2x4yN1 GLY 34 H -0.00 0.01 -0.11 -0.55 8.43 7.78 2x4yN1 GLY 34 HA2 -0.00 -0.03 0.30 -0.51 4.01 3.77 2x4yN1 GLY 34 HA3 -0.00 0.14 0.44 -0.51 4.01 4.08 2x4yN1 VAL 35 H -0.00 0.07 0.10 -0.55 8.24 7.86 2x4yN1 VAL 35 HA 0.00 0.09 0.30 -0.75 4.13 3.77 2x4yN1 VAL 35 HB -0.00 0.01 0.11 -0.04 2.12 2.20 2x4yN1 VAL 35 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 2x4yN1 VAL 35 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2x4yN1 LYS 37 HA -0.00 -0.07 0.02 -0.75 4.32 3.51 2x4yN1 LYS 37 HB2 -0.02 0.02 0.06 -0.04 1.87 1.89 2x4yN1 LYS 37 HB3 -0.01 -0.03 0.18 -0.04 1.79 1.88 2x4yN1 LYS 37 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.41 2x4yN1 LYS 37 HG3 -0.01 0.10 -0.17 -0.04 1.46 1.35 2x4yN1 LYS 37 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 2x4yN1 LYS 37 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 2x4yN1 LYS 37 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2x4yN1 LYS 37 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2x4yN1 PRO 38 HA 0.03 -0.00 0.55 -0.51 4.44 4.51 2x4yN1 PRO 38 HB2 0.00 0.17 -0.06 -0.04 2.28 2.35 2x4yN1 PRO 38 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 2x4yN1 PRO 38 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 2x4yN1 PRO 38 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 2x4yN1 PRO 38 HD2 -0.01 0.10 0.12 -0.04 3.68 3.84 2x4yN1 PRO 38 HD3 -0.00 0.10 0.08 -0.04 3.65 3.79 2x4yN1 HIS 39 H 0.13 0.02 0.14 -0.55 8.41 8.15 2x4yN1 HIS 39 HA -0.02 0.14 0.47 -0.75 4.63 4.47 2x4yN1 HIS 39 HB2 0.01 0.07 0.14 -0.04 3.26 3.43 2x4yN1 HIS 39 HB3 0.02 -0.06 0.05 -0.04 3.20 3.17 2x4yN1 HIS 39 HD2 0.01 0.10 0.07 -0.04 6.97 7.09 2x4yN1 HIS 39 HE1 0.07 0.03 0.02 -0.04 7.75 7.82 2x4yN1 ARG 40 H -1.00 0.09 0.12 -0.55 8.46 7.12 2x4yN1 ARG 40 HA -0.32 0.13 0.21 -0.75 4.34 3.60 2x4yN1 ARG 40 HB2 -0.41 0.01 0.14 -0.04 1.90 1.60 2x4yN1 ARG 40 HB3 -0.39 -0.07 0.08 -0.04 1.80 1.37 2x4yN1 ARG 40 HG2 -0.96 0.03 -0.10 -0.04 1.67 0.60 2x4yN1 ARG 40 HG3 -0.34 0.02 0.04 -0.04 1.67 1.35 2x4yN1 ARG 40 HD2 0.10 -0.03 -0.05 -0.04 3.22 3.21 2x4yN1 ARG 40 HD3 -0.09 0.00 -0.02 -0.04 3.22 3.07 2x4yN1 TYR 41 H 0.02 -0.05 -0.32 -0.55 8.29 7.39 2x4yN1 TYR 41 HA -0.00 0.31 0.78 -0.75 4.56 4.90 2x4yN1 TYR 41 HB2 0.05 -0.03 -0.00 -0.04 3.06 3.03 2x4yN1 TYR 41 HB3 0.02 0.02 0.03 -0.04 2.98 3.01 2x4yN1 TYR 41 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 2x4yN1 TYR 41 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.75