============================================================================= 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 2.309 -2.194 -3.578 -99.200 -91.000 TYR 10 0.840 -2.507 -6.940 1.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pB14 VAL 11 HA 0.02 -0.09 0.17 -0.75 4.13 3.49 1s7pB14 VAL 11 HB 0.05 0.01 0.07 -0.04 2.12 2.20 1s7pB14 VAL 11 HG13 0.08 0.01 -0.03 -0.04 0.97 0.99 1s7pB14 VAL 11 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 1s7pB14 GLY 12 H 0.02 0.09 0.00 -0.55 8.43 7.99 1s7pB14 GLY 12 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 1s7pB14 GLY 12 HA3 0.02 0.07 0.53 -0.51 4.01 4.12 1s7pB14 ILE 13 H 0.01 0.72 -0.14 -0.55 8.25 8.29 1s7pB14 ILE 13 HA 0.00 0.04 0.58 -0.75 4.18 4.04 1s7pB14 ILE 13 HB -0.01 0.15 0.08 -0.04 1.89 2.07 1s7pB14 ILE 13 HG12 -0.00 0.11 0.11 -0.04 1.49 1.68 1s7pB14 ILE 13 HG13 -0.01 -0.02 0.06 -0.04 1.21 1.19 1s7pB14 ILE 13 HG23 -0.00 -0.09 0.10 -0.04 0.93 0.89 1s7pB14 ILE 13 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 1s7pB14 GLY 14 H 0.00 0.07 0.14 -0.55 8.43 8.10 1s7pB14 GLY 14 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 1s7pB14 GLY 14 HA3 0.00 -0.04 0.31 -0.51 4.01 3.78 1s7pB14 THR 15 H -0.00 -0.07 -0.28 -0.55 8.28 7.37 1s7pB14 THR 15 HA -0.00 0.11 0.47 -0.75 4.39 4.22 1s7pB14 THR 15 HB -0.01 0.04 -0.05 -0.04 4.32 4.26 1s7pB14 THR 15 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.16 1s7pB14 PRO 16 HA 0.01 0.20 0.36 -0.51 4.44 4.50 1s7pB14 PRO 16 HB2 0.01 -0.01 0.20 -0.04 2.28 2.44 1s7pB14 PRO 16 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 1s7pB14 PRO 16 HG2 -0.00 -0.01 0.00 -0.04 2.03 1.98 1s7pB14 PRO 16 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 1s7pB14 PRO 16 HD2 -0.00 0.01 0.14 -0.04 3.68 3.79 1s7pB14 PRO 16 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1s7pB14 ILE 17 H -0.01 0.62 -0.58 -0.55 8.25 7.73 1s7pB14 ILE 17 HA -0.03 -0.09 0.35 -0.75 4.18 3.66 1s7pB14 ILE 17 HB -0.09 -0.04 0.07 -0.04 1.89 1.79 1s7pB14 ILE 17 HG12 -0.01 0.25 0.14 -0.04 1.49 1.83 1s7pB14 ILE 17 HG13 -0.03 0.04 -0.04 -0.04 1.21 1.14 1s7pB14 ILE 17 HG23 -0.03 -0.05 -0.05 -0.04 0.93 0.75 1s7pB14 ILE 17 HD13 -0.03 -0.04 0.06 -0.04 0.88 0.83 1s7pB14 SER 18 H -0.08 0.09 0.18 -0.55 8.46 8.11 1s7pB14 SER 18 HA 0.06 0.12 0.51 -0.75 4.49 4.43 1s7pB14 SER 18 HB2 0.13 -0.20 0.24 -0.04 3.95 4.08 1s7pB14 SER 18 HB3 0.08 0.15 0.04 -0.04 3.93 4.15 1s7pB14 PHE 19 H 0.26 0.19 0.19 -0.55 8.34 8.44 1s7pB14 PHE 19 HA -0.03 0.19 0.92 -0.75 4.62 4.95 1s7pB14 PHE 19 HB2 -0.02 -0.01 0.01 -0.04 3.15 3.10 1s7pB14 PHE 19 HB3 -0.08 0.01 0.11 -0.04 3.06 3.06 1s7pB14 PHE 19 HD2 -0.05 -0.04 -0.07 -0.04 7.28 7.08 1s7pB14 PHE 19 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 1s7pB14 PHE 19 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1s7pB14 TYR 20 H -0.11 0.27 0.22 -0.55 8.29 8.11 1s7pB14 TYR 20 HA 0.07 0.14 0.60 -0.75 4.56 4.62 1s7pB14 TYR 20 HB2 0.03 -0.06 0.10 -0.04 3.06 3.09 1s7pB14 TYR 20 HB3 0.03 0.11 -0.15 -0.04 2.98 2.93 1s7pB14 TYR 20 HD2 0.01 0.01 -0.26 -0.04 7.15 6.87 1s7pB14 TYR 20 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 1s7pB14 GLY 21 H 0.21 0.12 0.06 -0.55 8.43 8.28 1s7pB14 GLY 21 HA2 0.11 0.06 0.21 -0.51 4.01 3.87 1s7pB14 GLY 21 HA3 0.13 0.11 0.23 -0.51 4.01 3.97