============================================================================= 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 -1.067 -4.124 -3.775 -99.200 -91.000 TYR 10 0.840 0.992 -4.343 4.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB13 VAL 11 HA 0.03 -0.09 0.14 -0.75 4.13 3.46 1s7pB13 VAL 11 HB 0.02 -0.03 0.06 -0.04 2.12 2.13 1s7pB13 VAL 11 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 1s7pB13 VAL 11 HG23 0.03 -0.00 0.02 -0.04 0.95 0.95 1s7pB13 GLY 12 H 0.03 0.13 -0.03 -0.55 8.43 8.01 1s7pB13 GLY 12 HA2 0.02 0.01 0.37 -0.51 4.01 3.89 1s7pB13 GLY 12 HA3 0.01 0.00 0.46 -0.51 4.01 3.97 1s7pB13 ILE 13 H 0.01 0.37 0.32 -0.55 8.25 8.40 1s7pB13 ILE 13 HA 0.01 -0.04 0.52 -0.75 4.18 3.92 1s7pB13 ILE 13 HB 0.01 0.09 0.14 -0.04 1.89 2.09 1s7pB13 ILE 13 HG12 0.01 0.01 0.12 -0.04 1.49 1.58 1s7pB13 ILE 13 HG13 0.00 -0.01 0.05 -0.04 1.21 1.21 1s7pB13 ILE 13 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.83 1s7pB13 ILE 13 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1s7pB13 GLY 14 H 0.01 0.08 0.17 -0.55 8.43 8.14 1s7pB13 GLY 14 HA2 0.01 -0.05 0.29 -0.51 4.01 3.74 1s7pB13 GLY 14 HA3 0.01 0.07 0.41 -0.51 4.01 3.99 1s7pB13 THR 15 H 0.01 0.19 -0.19 -0.55 8.28 7.75 1s7pB13 THR 15 HA 0.01 0.10 0.55 -0.75 4.39 4.29 1s7pB13 THR 15 HB 0.02 -0.15 -0.22 -0.04 4.32 3.93 1s7pB13 THR 15 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1s7pB13 PRO 16 HA -0.01 0.10 0.50 -0.51 4.44 4.51 1s7pB13 PRO 16 HB2 -0.01 -0.30 0.26 -0.04 2.28 2.19 1s7pB13 PRO 16 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1s7pB13 PRO 16 HG2 0.00 0.15 0.02 -0.04 2.03 2.16 1s7pB13 PRO 16 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1s7pB13 PRO 16 HD2 0.01 0.16 0.07 -0.04 3.68 3.87 1s7pB13 PRO 16 HD3 0.01 0.11 0.03 -0.04 3.65 3.76 1s7pB13 ILE 17 H -0.03 0.05 0.13 -0.55 8.25 7.85 1s7pB13 ILE 17 HA -0.07 0.03 0.43 -0.75 4.18 3.81 1s7pB13 ILE 17 HB -0.14 0.05 0.06 -0.04 1.89 1.82 1s7pB13 ILE 17 HG12 -0.03 -0.06 0.14 -0.04 1.49 1.50 1s7pB13 ILE 17 HG13 -0.04 0.04 0.02 -0.04 1.21 1.18 1s7pB13 ILE 17 HG23 -0.06 -0.01 0.08 -0.04 0.93 0.90 1s7pB13 ILE 17 HD13 -0.04 0.00 0.01 -0.04 0.88 0.81 1s7pB13 SER 18 H -0.16 0.16 0.22 -0.55 8.46 8.13 1s7pB13 SER 18 HA -0.06 0.08 0.48 -0.75 4.49 4.24 1s7pB13 SER 18 HB2 0.08 -0.14 0.21 -0.04 3.95 4.05 1s7pB13 SER 18 HB3 0.04 0.11 -0.02 -0.04 3.93 4.03 1s7pB13 PHE 19 H 0.21 0.18 0.17 -0.55 8.34 8.35 1s7pB13 PHE 19 HA -0.24 0.19 0.92 -0.75 4.62 4.74 1s7pB13 PHE 19 HB2 -0.05 0.01 -0.01 -0.04 3.15 3.06 1s7pB13 PHE 19 HB3 -0.14 -0.01 0.15 -0.04 3.06 3.03 1s7pB13 PHE 19 HD2 -0.08 -0.02 -0.04 -0.04 7.28 7.10 1s7pB13 PHE 19 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.24 1s7pB13 PHE 19 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 1s7pB13 TYR 20 H -0.11 0.28 0.22 -0.55 8.29 8.13 1s7pB13 TYR 20 HA 0.07 0.14 0.54 -0.75 4.56 4.55 1s7pB13 TYR 20 HB2 0.03 -0.06 0.08 -0.04 3.06 3.08 1s7pB13 TYR 20 HB3 0.04 0.14 -0.07 -0.04 2.98 3.04 1s7pB13 TYR 20 HD2 0.02 0.03 -0.35 -0.04 7.15 6.81 1s7pB13 TYR 20 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 1s7pB13 GLY 21 H 0.20 0.13 0.06 -0.55 8.43 8.27 1s7pB13 GLY 21 HA2 0.10 0.06 0.21 -0.51 4.01 3.87 1s7pB13 GLY 21 HA3 0.20 0.11 0.22 -0.51 4.01 4.02