============================================================================= 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 2.821 -2.299 -3.508 -99.200 -91.000 TYR 10 0.840 -2.597 -5.873 2.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB4 VAL 11 HA -0.01 -0.07 0.16 -0.75 4.13 3.46 1s7pB4 VAL 11 HB -0.00 -0.04 -0.03 -0.04 2.12 2.00 1s7pB4 VAL 11 HG13 -0.00 -0.00 0.02 -0.04 0.97 0.95 1s7pB4 VAL 11 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 1s7pB4 GLY 12 H -0.01 0.09 0.02 -0.55 8.43 7.99 1s7pB4 GLY 12 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.78 1s7pB4 GLY 12 HA3 -0.01 0.09 0.73 -0.51 4.01 4.32 1s7pB4 ILE 13 H -0.01 0.18 0.15 -0.55 8.25 8.02 1s7pB4 ILE 13 HA -0.01 -0.03 0.44 -0.75 4.18 3.82 1s7pB4 ILE 13 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 1s7pB4 ILE 13 HG12 -0.01 -0.07 -0.25 -0.04 1.49 1.12 1s7pB4 ILE 13 HG13 -0.01 -0.04 0.06 -0.04 1.21 1.18 1s7pB4 ILE 13 HG23 -0.01 0.04 0.02 -0.04 0.93 0.94 1s7pB4 ILE 13 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 1s7pB4 GLY 14 H -0.01 0.05 0.18 -0.55 8.43 8.11 1s7pB4 GLY 14 HA2 -0.02 0.11 0.39 -0.51 4.01 3.97 1s7pB4 GLY 14 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1s7pB4 THR 15 H -0.02 -0.07 -0.13 -0.55 8.28 7.51 1s7pB4 THR 15 HA -0.02 -0.00 0.31 -0.75 4.39 3.92 1s7pB4 THR 15 HB -0.05 0.24 0.22 -0.04 4.32 4.69 1s7pB4 THR 15 HG23 -0.03 -0.03 -0.11 -0.04 1.22 1.01 1s7pB4 PRO 16 HA -0.03 0.12 0.40 -0.51 4.44 4.42 1s7pB4 PRO 16 HB2 -0.01 0.01 0.22 -0.04 2.28 2.46 1s7pB4 PRO 16 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1s7pB4 PRO 16 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1s7pB4 PRO 16 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1s7pB4 PRO 16 HD2 -0.02 0.13 0.07 -0.04 3.68 3.82 1s7pB4 PRO 16 HD3 -0.02 0.02 0.17 -0.04 3.65 3.79 1s7pB4 ILE 17 H -0.11 0.75 -0.13 -0.55 8.25 8.21 1s7pB4 ILE 17 HA -0.09 0.00 0.52 -0.75 4.18 3.86 1s7pB4 ILE 17 HB -0.20 0.04 0.06 -0.04 1.89 1.74 1s7pB4 ILE 17 HG12 -0.15 -0.00 0.08 -0.04 1.49 1.38 1s7pB4 ILE 17 HG13 -0.14 0.35 0.18 -0.04 1.21 1.55 1s7pB4 ILE 17 HG23 -0.08 -0.03 -0.04 -0.04 0.93 0.74 1s7pB4 ILE 17 HD13 -0.41 -0.03 -0.04 -0.04 0.88 0.37 1s7pB4 SER 18 H -0.12 0.03 0.13 -0.55 8.46 7.96 1s7pB4 SER 18 HA -0.06 0.16 0.63 -0.75 4.49 4.46 1s7pB4 SER 18 HB2 0.05 -0.04 0.23 -0.04 3.95 4.15 1s7pB4 SER 18 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 1s7pB4 PHE 19 H 0.18 0.13 0.17 -0.55 8.34 8.28 1s7pB4 PHE 19 HA -0.26 0.22 0.83 -0.75 4.62 4.66 1s7pB4 PHE 19 HB2 -0.05 -0.02 -0.02 -0.04 3.15 3.02 1s7pB4 PHE 19 HB3 -0.13 -0.02 0.14 -0.04 3.06 3.02 1s7pB4 PHE 19 HD2 -0.08 -0.06 -0.04 -0.04 7.28 7.06 1s7pB4 PHE 19 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 1s7pB4 PHE 19 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.19 1s7pB4 TYR 20 H -0.08 0.30 0.21 -0.55 8.29 8.17 1s7pB4 TYR 20 HA 0.07 0.11 0.51 -0.75 4.56 4.50 1s7pB4 TYR 20 HB2 0.03 -0.06 0.09 -0.04 3.06 3.08 1s7pB4 TYR 20 HB3 0.04 0.13 -0.05 -0.04 2.98 3.06 1s7pB4 TYR 20 HD2 0.03 0.02 -0.34 -0.04 7.15 6.82 1s7pB4 TYR 20 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1s7pB4 GLY 21 H 0.20 0.12 0.06 -0.55 8.43 8.25 1s7pB4 GLY 21 HA2 0.10 0.05 0.21 -0.51 4.01 3.86 1s7pB4 GLY 21 HA3 0.19 0.12 0.23 -0.51 4.01 4.03