============================================================================= 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 12 0.900 -33.027 -13.667 32.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4yD1 LYS 27 HA 0.00 -0.09 0.21 -0.75 4.32 3.69 2x4yD1 LYS 27 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 2x4yD1 LYS 27 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 2x4yD1 LYS 27 HG2 0.00 0.07 -0.18 -0.04 1.46 1.32 2x4yD1 LYS 27 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 2x4yD1 LYS 27 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2x4yD1 LYS 27 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2x4yD1 LYS 27 HE2 0.00 0.02 -0.08 -0.04 2.99 2.90 2x4yD1 LYS 27 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 2x4yD1 SER 28 H 0.00 0.08 0.08 -0.55 8.46 8.08 2x4yD1 SER 28 HA 0.00 0.17 0.95 -0.75 4.49 4.85 2x4yD1 SER 28 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 2x4yD1 SER 28 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2x4yD1 ALA 29 H 0.00 0.07 0.13 -0.55 8.40 8.05 2x4yD1 ALA 29 HA 0.00 0.04 0.30 -0.75 4.34 3.93 2x4yD1 ALA 29 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 2x4yD1 PRO 30 HA 0.00 0.00 0.55 -0.51 4.44 4.49 2x4yD1 PRO 30 HB2 0.00 0.07 -0.04 -0.04 2.28 2.27 2x4yD1 PRO 30 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 2x4yD1 PRO 30 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2x4yD1 PRO 30 HG3 0.00 0.03 0.10 -0.04 2.03 2.11 2x4yD1 PRO 30 HD2 0.00 0.05 0.20 -0.04 3.68 3.88 2x4yD1 PRO 30 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 2x4yD1 ALA 31 H 0.00 0.05 0.18 -0.55 8.40 8.08 2x4yD1 ALA 31 HA 0.00 0.07 0.60 -0.75 4.34 4.25 2x4yD1 ALA 31 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 2x4yD1 THR 32 H 0.00 0.17 0.21 -0.55 8.28 8.11 2x4yD1 THR 32 HA 0.00 0.16 0.90 -0.75 4.39 4.70 2x4yD1 THR 32 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 2x4yD1 THR 32 HG23 0.00 0.02 -0.20 -0.04 1.22 1.01 2x4yD1 GLY 33 H 0.00 0.10 0.09 -0.55 8.43 8.07 2x4yD1 GLY 33 HA2 0.00 0.10 0.57 -0.51 4.01 4.17 2x4yD1 GLY 33 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 2x4yD1 GLY 34 H 0.00 0.12 0.01 -0.55 8.43 8.02 2x4yD1 GLY 34 HA2 0.00 0.25 0.92 -0.51 4.01 4.67 2x4yD1 GLY 34 HA3 0.00 -0.02 0.39 -0.51 4.01 3.87 2x4yD1 VAL 35 H 0.00 0.12 0.09 -0.55 8.24 7.90 2x4yD1 VAL 35 HA 0.00 0.16 0.26 -0.75 4.13 3.80 2x4yD1 VAL 35 HB 0.00 0.00 0.12 -0.04 2.12 2.20 2x4yD1 VAL 35 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 2x4yD1 VAL 35 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 2x4yD1 LYS 37 HA 0.01 -0.06 0.02 -0.75 4.32 3.54 2x4yD1 LYS 37 HB2 0.01 0.04 -0.12 -0.04 1.87 1.76 2x4yD1 LYS 37 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2x4yD1 LYS 37 HG2 0.00 0.01 0.18 -0.04 1.46 1.62 2x4yD1 LYS 37 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2x4yD1 LYS 37 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2x4yD1 LYS 37 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 2x4yD1 LYS 37 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2x4yD1 LYS 37 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2x4yD1 PRO 38 HA 0.04 0.03 0.43 -0.51 4.44 4.43 2x4yD1 PRO 38 HB2 0.02 0.07 -0.02 -0.04 2.28 2.30 2x4yD1 PRO 38 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 2x4yD1 PRO 38 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 2x4yD1 PRO 38 HG3 0.02 0.02 0.02 -0.04 2.03 2.04 2x4yD1 PRO 38 HD2 0.01 0.09 0.13 -0.04 3.68 3.87 2x4yD1 PRO 38 HD3 0.01 0.11 0.10 -0.04 3.65 3.83 2x4yD1 HIS 39 H 0.13 0.05 0.15 -0.55 8.41 8.21 2x4yD1 HIS 39 HA 0.00 0.03 0.38 -0.75 4.63 4.29 2x4yD1 HIS 39 HB2 0.00 0.02 0.16 -0.04 3.26 3.40 2x4yD1 HIS 39 HB3 0.00 -0.02 0.14 -0.04 3.20 3.27 2x4yD1 HIS 39 HD2 0.00 0.01 0.05 -0.04 6.97 6.99 2x4yD1 HIS 39 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2x4yD1 ARG 40 H -0.17 0.12 0.11 -0.55 8.46 7.96 2x4yD1 ARG 40 HA -0.16 0.02 0.21 -0.75 4.34 3.65 2x4yD1 ARG 40 HB2 -0.29 0.13 -0.35 -0.04 1.90 1.36 2x4yD1 ARG 40 HB3 -0.16 -0.00 0.03 -0.04 1.80 1.63 2x4yD1 ARG 40 HG2 -0.27 0.01 0.01 -0.04 1.67 1.37 2x4yD1 ARG 40 HG3 -1.07 -0.05 -0.10 -0.04 1.67 0.41 2x4yD1 ARG 40 HD2 -0.21 0.01 -0.07 -0.04 3.22 2.91 2x4yD1 ARG 40 HD3 -0.13 0.01 -0.02 -0.04 3.22 3.03