============================================================================= 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 2 0.900 12.429 12.218 -5.569 -99.200 -91.000 HIS 9 0.900 12.920 -4.926 6.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2zB1 SER 63 HA 0.04 -0.05 0.18 -0.75 4.49 3.90 1l2zB1 SER 63 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 1l2zB1 SER 63 HB3 0.02 0.07 -0.01 -0.04 3.93 3.96 1l2zB1 HIS 64 H 0.10 0.11 0.03 -0.55 8.41 8.11 1l2zB1 HIS 64 HA 0.00 0.24 0.86 -0.75 4.63 4.98 1l2zB1 HIS 64 HB2 0.00 -0.00 0.00 -0.04 3.26 3.23 1l2zB1 HIS 64 HB3 0.00 -0.02 0.13 -0.04 3.20 3.27 1l2zB1 HIS 64 HD2 0.00 0.04 0.04 -0.04 6.97 7.01 1l2zB1 HIS 64 HE1 0.00 -0.02 0.04 -0.04 7.75 7.72 1l2zB1 ARG 65 H -0.01 0.25 -0.34 -0.55 8.46 7.81 1l2zB1 ARG 65 HA -0.13 0.12 0.60 -0.75 4.34 4.18 1l2zB1 ARG 65 HB2 -0.05 0.06 -0.05 -0.04 1.90 1.82 1l2zB1 ARG 65 HB3 -0.01 -0.11 -0.06 -0.04 1.80 1.57 1l2zB1 ARG 65 HG2 -0.03 0.24 -0.06 -0.04 1.67 1.78 1l2zB1 ARG 65 HG3 -0.03 -0.08 0.01 -0.04 1.67 1.53 1l2zB1 ARG 65 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.11 1l2zB1 ARG 65 HD3 -0.00 -0.11 -0.06 -0.04 3.22 3.00 1l2zB1 PRO 66 HA -0.01 0.12 0.53 -0.51 4.44 4.57 1l2zB1 PRO 66 HB2 -0.01 0.13 0.03 -0.04 2.28 2.38 1l2zB1 PRO 66 HB3 -0.02 -0.01 0.05 -0.04 2.02 1.99 1l2zB1 PRO 66 HG2 -0.03 0.04 -0.10 -0.04 2.03 1.90 1l2zB1 PRO 66 HG3 -0.04 0.01 0.01 -0.04 2.03 1.96 1l2zB1 PRO 66 HD2 -0.06 0.08 0.15 -0.04 3.68 3.82 1l2zB1 PRO 66 HD3 -0.10 0.12 0.11 -0.04 3.65 3.75 1l2zB1 PRO 67 HA 0.01 0.13 0.60 -0.51 4.44 4.67 1l2zB1 PRO 67 HB2 0.04 0.09 0.01 -0.04 2.28 2.38 1l2zB1 PRO 67 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 1l2zB1 PRO 67 HG2 0.03 0.02 0.11 -0.04 2.03 2.14 1l2zB1 PRO 67 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1l2zB1 PRO 67 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1l2zB1 PRO 67 HD3 0.00 0.11 0.21 -0.04 3.65 3.93 1l2zB1 PRO 68 HA -0.00 0.05 0.40 -0.51 4.44 4.38 1l2zB1 PRO 68 HB2 0.00 0.08 0.07 -0.04 2.28 2.38 1l2zB1 PRO 68 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 1l2zB1 PRO 68 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1l2zB1 PRO 68 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1l2zB1 PRO 68 HD2 0.02 0.03 0.25 -0.04 3.68 3.94 1l2zB1 PRO 68 HD3 0.01 0.25 0.25 -0.04 3.65 4.11 1l2zB1 PRO 69 HA -0.05 0.10 0.34 -0.51 4.44 4.33 1l2zB1 PRO 69 HB2 -0.05 -0.00 0.08 -0.04 2.28 2.26 1l2zB1 PRO 69 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 1l2zB1 PRO 69 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 1l2zB1 PRO 69 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1l2zB1 PRO 69 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1l2zB1 PRO 69 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 1l2zB1 GLY 70 H -0.16 0.10 0.08 -0.55 8.43 7.90 1l2zB1 GLY 70 HA2 -0.17 -0.02 0.41 -0.51 4.01 3.72 1l2zB1 GLY 70 HA3 -0.08 0.08 0.46 -0.51 4.01 3.95 1l2zB1 HIS 71 H 0.01 0.67 0.08 -0.55 8.41 8.62 1l2zB1 HIS 71 HA -0.00 0.03 0.28 -0.75 4.63 4.18 1l2zB1 HIS 71 HB2 -0.00 -0.11 0.08 -0.04 3.26 3.19 1l2zB1 HIS 71 HB3 -0.00 0.17 -0.16 -0.04 3.20 3.17 1l2zB1 HIS 71 HD2 -0.00 0.04 -0.16 -0.04 6.97 6.80 1l2zB1 HIS 71 HE1 -0.00 -0.07 -0.07 -0.04 7.75 7.57 1l2zB1 ARG 72 H 0.09 0.13 0.05 -0.55 8.46 8.18 1l2zB1 ARG 72 HA 0.19 0.03 0.42 -0.75 4.34 4.23 1l2zB1 ARG 72 HB2 0.06 -0.08 -0.36 -0.04 1.90 1.48 1l2zB1 ARG 72 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.72 1l2zB1 ARG 72 HG2 0.04 -0.07 0.06 -0.04 1.67 1.66 1l2zB1 ARG 72 HG3 0.09 0.18 0.31 -0.04 1.67 2.22 1l2zB1 ARG 72 HD2 0.04 0.14 -0.06 -0.04 3.22 3.30 1l2zB1 ARG 72 HD3 0.03 -0.10 -0.07 -0.04 3.22 3.04 1l2zB1 VAL 73 H 0.01 0.16 0.05 -0.55 8.24 7.90 1l2zB1 VAL 73 HA -0.06 0.25 0.70 -0.75 4.13 4.27 1l2zB1 VAL 73 HB -0.05 0.03 0.07 -0.04 2.12 2.13 1l2zB1 VAL 73 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.63 1l2zB1 VAL 73 HG23 -0.02 0.01 0.06 -0.04 0.95 0.95