============================================================================= 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 -3.142 -3.187 -3.451 -99.200 -91.000 TYR 10 0.840 1.723 -6.562 2.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB1 VAL 11 HA -0.01 -0.05 0.12 -0.75 4.13 3.45 1s7pB1 VAL 11 HB -0.00 0.02 0.11 -0.04 2.12 2.21 1s7pB1 VAL 11 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.96 1s7pB1 VAL 11 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.92 1s7pB1 GLY 12 H -0.01 0.17 -0.02 -0.55 8.43 8.02 1s7pB1 GLY 12 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.85 1s7pB1 GLY 12 HA3 -0.01 0.04 0.47 -0.51 4.01 4.00 1s7pB1 ILE 13 H -0.00 0.62 0.21 -0.55 8.25 8.52 1s7pB1 ILE 13 HA -0.00 -0.01 0.53 -0.75 4.18 3.94 1s7pB1 ILE 13 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 1s7pB1 ILE 13 HG12 -0.00 0.04 -0.23 -0.04 1.49 1.25 1s7pB1 ILE 13 HG13 -0.00 -0.06 0.06 -0.04 1.21 1.17 1s7pB1 ILE 13 HG23 -0.00 0.04 0.05 -0.04 0.93 0.98 1s7pB1 ILE 13 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.83 1s7pB1 GLY 14 H -0.00 0.11 0.19 -0.55 8.43 8.18 1s7pB1 GLY 14 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 1s7pB1 GLY 14 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1s7pB1 THR 15 H -0.00 0.21 -0.23 -0.55 8.28 7.71 1s7pB1 THR 15 HA -0.00 0.23 0.84 -0.75 4.39 4.70 1s7pB1 THR 15 HB -0.01 -0.02 -0.05 -0.04 4.32 4.19 1s7pB1 THR 15 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1s7pB1 PRO 16 HA 0.01 0.09 0.40 -0.51 4.44 4.43 1s7pB1 PRO 16 HB2 0.01 0.02 0.18 -0.04 2.28 2.45 1s7pB1 PRO 16 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1s7pB1 PRO 16 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1s7pB1 PRO 16 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1s7pB1 PRO 16 HD2 -0.00 0.11 0.13 -0.04 3.68 3.88 1s7pB1 PRO 16 HD3 -0.00 0.17 0.09 -0.04 3.65 3.87 1s7pB1 ILE 17 H -0.01 0.64 0.05 -0.55 8.25 8.38 1s7pB1 ILE 17 HA -0.04 -0.01 0.37 -0.75 4.18 3.75 1s7pB1 ILE 17 HB -0.04 -0.01 0.10 -0.04 1.89 1.90 1s7pB1 ILE 17 HG12 -0.04 -0.06 0.01 -0.04 1.49 1.36 1s7pB1 ILE 17 HG13 -0.02 0.27 0.09 -0.04 1.21 1.51 1s7pB1 ILE 17 HG23 -0.14 -0.02 0.03 -0.04 0.93 0.75 1s7pB1 ILE 17 HD13 -0.03 -0.03 0.09 -0.04 0.88 0.87 1s7pB1 SER 18 H -0.10 0.17 0.21 -0.55 8.46 8.19 1s7pB1 SER 18 HA 0.07 0.09 0.49 -0.75 4.49 4.39 1s7pB1 SER 18 HB2 0.12 -0.13 0.22 -0.04 3.95 4.12 1s7pB1 SER 18 HB3 0.08 0.10 0.04 -0.04 3.93 4.11 1s7pB1 PHE 19 H 0.26 0.19 0.19 -0.55 8.34 8.44 1s7pB1 PHE 19 HA -0.03 0.19 0.93 -0.75 4.62 4.96 1s7pB1 PHE 19 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 1s7pB1 PHE 19 HB3 -0.08 0.03 0.11 -0.04 3.06 3.08 1s7pB1 PHE 19 HD2 -0.05 -0.04 -0.07 -0.04 7.28 7.09 1s7pB1 PHE 19 HE2 -0.02 -0.00 -0.05 -0.04 7.38 7.26 1s7pB1 PHE 19 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1s7pB1 TYR 20 H -0.10 0.27 0.22 -0.55 8.29 8.14 1s7pB1 TYR 20 HA 0.07 0.14 0.58 -0.75 4.56 4.60 1s7pB1 TYR 20 HB2 0.03 -0.06 0.10 -0.04 3.06 3.09 1s7pB1 TYR 20 HB3 0.03 0.11 -0.15 -0.04 2.98 2.93 1s7pB1 TYR 20 HD2 0.01 0.00 -0.26 -0.04 7.15 6.86 1s7pB1 TYR 20 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 1s7pB1 GLY 21 H 0.22 0.12 0.06 -0.55 8.43 8.28 1s7pB1 GLY 21 HA2 0.11 0.06 0.21 -0.51 4.01 3.88 1s7pB1 GLY 21 HA3 0.14 0.11 0.22 -0.51 4.01 3.98