============================================================================= 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. PHE 9 1.000 1.387 1.189 -1.034 -99.200 -91.000 TYR 10 0.840 -0.690 -6.613 0.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB7 VAL 11 HA 0.09 0.06 0.19 -0.75 4.13 3.72 1s7pB7 VAL 11 HB 0.02 -0.08 0.00 -0.04 2.12 2.02 1s7pB7 VAL 11 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.78 1s7pB7 VAL 11 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1s7pB7 GLY 12 H 0.01 0.24 -0.16 -0.55 8.43 7.97 1s7pB7 GLY 12 HA2 -0.35 0.07 0.42 -0.51 4.01 3.63 1s7pB7 GLY 12 HA3 -1.17 -0.01 0.32 -0.51 4.01 2.64 1s7pB7 ILE 13 H -0.66 0.21 0.04 -0.55 8.25 7.29 1s7pB7 ILE 13 HA -0.10 0.13 0.53 -0.75 4.18 3.98 1s7pB7 ILE 13 HB 0.12 -0.01 0.24 -0.04 1.89 2.20 1s7pB7 ILE 13 HG12 -0.15 0.03 0.02 -0.04 1.49 1.36 1s7pB7 ILE 13 HG13 -0.40 -0.01 0.09 -0.04 1.21 0.85 1s7pB7 ILE 13 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 1s7pB7 ILE 13 HD13 0.08 0.01 0.04 -0.04 0.88 0.97 1s7pB7 GLY 14 H -0.04 0.71 -0.01 -0.55 8.43 8.54 1s7pB7 GLY 14 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 1s7pB7 GLY 14 HA3 0.02 0.08 0.46 -0.51 4.01 4.06 1s7pB7 THR 15 H 0.11 0.32 -0.96 -0.55 8.28 7.21 1s7pB7 THR 15 HA 0.07 0.09 0.43 -0.75 4.39 4.22 1s7pB7 THR 15 HB 0.10 -0.06 -0.06 -0.04 4.32 4.27 1s7pB7 THR 15 HG23 0.05 -0.00 0.02 -0.04 1.22 1.25 1s7pB7 PRO 16 HA 0.06 0.09 0.40 -0.51 4.44 4.48 1s7pB7 PRO 16 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 1s7pB7 PRO 16 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1s7pB7 PRO 16 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 1s7pB7 PRO 16 HG3 0.03 0.08 0.11 -0.04 2.03 2.20 1s7pB7 PRO 16 HD2 0.04 0.02 0.20 -0.04 3.68 3.90 1s7pB7 PRO 16 HD3 0.04 0.17 0.27 -0.04 3.65 4.09 1s7pB7 ILE 17 H 0.06 -0.07 -0.27 -0.55 8.25 7.42 1s7pB7 ILE 17 HA 0.03 -0.02 0.34 -0.75 4.18 3.78 1s7pB7 ILE 17 HB -0.08 0.03 0.06 -0.04 1.89 1.87 1s7pB7 ILE 17 HG12 0.01 -0.15 -0.10 -0.04 1.49 1.20 1s7pB7 ILE 17 HG13 -0.22 0.15 -0.28 -0.04 1.21 0.81 1s7pB7 ILE 17 HG23 -0.02 -0.03 0.03 -0.04 0.93 0.87 1s7pB7 ILE 17 HD13 -0.17 -0.01 -0.03 -0.04 0.88 0.62 1s7pB7 SER 18 H 0.02 -0.05 0.13 -0.55 8.46 8.02 1s7pB7 SER 18 HA 0.21 0.35 0.53 -0.75 4.49 4.83 1s7pB7 SER 18 HB2 0.11 0.05 0.10 -0.04 3.95 4.16 1s7pB7 SER 18 HB3 0.08 0.05 0.13 -0.04 3.93 4.15 1s7pB7 PHE 19 H 0.28 0.21 0.18 -0.55 8.34 8.46 1s7pB7 PHE 19 HA -0.01 0.14 0.75 -0.75 4.62 4.75 1s7pB7 PHE 19 HB2 -0.01 0.06 -0.00 -0.04 3.15 3.16 1s7pB7 PHE 19 HB3 -0.08 -0.05 0.11 -0.04 3.06 3.00 1s7pB7 PHE 19 HD2 -0.05 0.05 -0.29 -0.04 7.28 6.95 1s7pB7 PHE 19 HE2 -0.03 0.12 -0.15 -0.04 7.38 7.28 1s7pB7 PHE 19 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.19 1s7pB7 TYR 20 H -0.07 0.28 0.20 -0.55 8.29 8.16 1s7pB7 TYR 20 HA 0.07 0.11 0.48 -0.75 4.56 4.47 1s7pB7 TYR 20 HB2 0.03 -0.07 0.10 -0.04 3.06 3.08 1s7pB7 TYR 20 HB3 0.03 0.16 -0.09 -0.04 2.98 3.04 1s7pB7 TYR 20 HD2 0.00 0.01 -0.30 -0.04 7.15 6.82 1s7pB7 TYR 20 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.72 1s7pB7 GLY 21 H 0.21 0.11 0.06 -0.55 8.43 8.26 1s7pB7 GLY 21 HA2 0.10 0.05 0.21 -0.51 4.01 3.86 1s7pB7 GLY 21 HA3 0.10 0.11 0.23 -0.51 4.01 3.94