============================================================================= 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 9 0.900 15.227 38.017 12.596 -99.200 -91.000 TYR 11 0.840 11.602 30.259 18.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mo8B1 PRO 1 HA 0.00 -0.11 0.22 -0.51 4.44 4.04 3mo8B1 PRO 1 HB2 0.00 0.02 -0.10 -0.04 2.28 2.16 3mo8B1 PRO 1 HB3 0.00 -0.01 0.02 -0.04 2.02 1.98 3mo8B1 PRO 1 HG2 0.00 -0.01 0.01 -0.04 2.03 1.99 3mo8B1 PRO 1 HG3 0.00 -0.02 0.02 -0.04 2.03 2.00 3mo8B1 PRO 1 HD2 0.00 -0.01 0.03 -0.04 3.68 3.66 3mo8B1 PRO 1 HD3 0.00 -0.02 0.03 -0.04 3.65 3.62 3mo8B1 ALA 2 H 0.00 0.06 0.10 -0.55 8.40 8.01 3mo8B1 ALA 2 HA 0.00 0.09 0.57 -0.75 4.34 4.25 3mo8B1 ALA 2 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 3mo8B1 THR 3 H 0.01 0.21 0.26 -0.55 8.28 8.21 3mo8B1 THR 3 HA 0.01 0.15 0.82 -0.75 4.39 4.62 3mo8B1 THR 3 HB 0.01 -0.08 0.13 -0.04 4.32 4.34 3mo8B1 THR 3 HG23 0.01 0.03 -0.22 -0.04 1.22 1.00 3mo8B1 GLY 4 H 0.02 0.08 0.11 -0.55 8.43 8.09 3mo8B1 GLY 4 HA2 0.01 0.12 0.62 -0.51 4.01 4.26 3mo8B1 GLY 4 HA3 0.03 0.02 0.39 -0.51 4.01 3.94 3mo8B1 GLY 5 H 0.03 0.10 0.09 -0.55 8.43 8.11 3mo8B1 GLY 5 HA2 0.02 0.19 0.81 -0.51 4.01 4.52 3mo8B1 GLY 5 HA3 0.02 0.00 0.37 -0.51 4.01 3.90 3mo8B1 VAL 6 H 0.02 0.09 0.08 -0.55 8.24 7.88 3mo8B1 VAL 6 HA 0.00 0.14 0.33 -0.75 4.13 3.85 3mo8B1 VAL 6 HB 0.02 -0.01 0.10 -0.04 2.12 2.20 3mo8B1 VAL 6 HG13 0.01 0.02 0.03 -0.04 0.97 0.98 3mo8B1 VAL 6 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 3mo8B1 LYS 8 HA 0.00 0.00 0.25 -0.75 4.32 3.82 3mo8B1 LYS 8 HB2 -0.10 -0.04 0.08 -0.04 1.87 1.77 3mo8B1 LYS 8 HB3 0.17 -0.06 -0.03 -0.04 1.79 1.83 3mo8B1 LYS 8 HG2 0.06 -0.02 -0.16 -0.04 1.46 1.30 3mo8B1 LYS 8 HG3 0.03 0.14 -1.05 -0.04 1.46 0.55 3mo8B1 LYS 8 HD2 0.24 -0.01 -0.04 -0.04 1.69 1.83 3mo8B1 LYS 8 HD3 0.19 -0.01 -0.05 -0.04 1.68 1.76 3mo8B1 LYS 8 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3mo8B1 LYS 8 HE3 0.06 0.04 -0.02 -0.04 2.99 3.02 3mo8B1 PRO 9 HA 0.03 0.07 0.33 -0.51 4.44 4.37 3mo8B1 PRO 9 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 3mo8B1 PRO 9 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 3mo8B1 PRO 9 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 3mo8B1 PRO 9 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 3mo8B1 PRO 9 HD2 0.08 0.09 0.18 -0.04 3.68 3.98 3mo8B1 PRO 9 HD3 0.00 0.16 0.18 -0.04 3.65 3.96 3mo8B1 HIS 10 H 0.17 0.10 -0.25 -0.55 8.41 7.89 3mo8B1 HIS 10 HA 0.03 0.10 0.28 -0.75 4.63 4.28 3mo8B1 HIS 10 HB2 0.02 0.02 0.07 -0.04 3.26 3.33 3mo8B1 HIS 10 HB3 0.02 -0.03 0.06 -0.04 3.20 3.20 3mo8B1 HIS 10 HD2 0.02 0.01 -0.18 -0.04 6.97 6.77 3mo8B1 HIS 10 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 3mo8B1 ARG 11 H -0.37 0.26 -0.24 -0.55 8.46 7.56 3mo8B1 ARG 11 HA -0.09 0.22 0.93 -0.75 4.34 4.64 3mo8B1 ARG 11 HB2 -0.12 -0.01 0.08 -0.04 1.90 1.81 3mo8B1 ARG 11 HB3 -0.37 -0.05 -0.11 -0.04 1.80 1.22 3mo8B1 ARG 11 HG2 -0.61 -0.03 0.03 -0.04 1.67 1.01 3mo8B1 ARG 11 HG3 -0.13 0.08 -0.19 -0.04 1.67 1.39 3mo8B1 ARG 11 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.07 3mo8B1 ARG 11 HD3 -0.09 -0.07 -0.02 -0.04 3.22 3.01 3mo8B1 TYR 12 H 0.02 0.23 -0.07 -0.55 8.29 7.92 3mo8B1 TYR 12 HA -0.06 0.11 0.45 -0.75 4.56 4.31 3mo8B1 TYR 12 HB2 -0.07 0.20 -0.03 -0.04 3.06 3.13 3mo8B1 TYR 12 HB3 -0.04 -0.02 -0.00 -0.04 2.98 2.87 3mo8B1 TYR 12 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 3mo8B1 TYR 12 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.75