============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 4.497 -7.814 1.427 -99.200 -91.000 TYR 9 0.840 -8.917 2.422 -3.306 -99.200 -91.000 PHE 10 1.000 -0.674 5.137 -3.437 -99.200 -91.000 PHE 19 1.000 0.362 -0.405 2.369 -99.200 -91.000 TYR 20 0.840 -3.904 -4.398 -4.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q71A16 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 1q71A16 GLY 1 HA3 0.09 -0.02 0.17 -0.51 4.01 3.74 1q71A16 GLY 2 H -0.00 0.12 0.17 -0.55 8.43 8.17 1q71A16 GLY 2 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 1q71A16 GLY 2 HA3 0.06 0.07 0.63 -0.51 4.01 4.26 1q71A16 ALA 3 H 0.07 0.22 0.20 -0.55 8.40 8.34 1q71A16 ALA 3 HA 0.20 0.07 0.87 -0.75 4.34 4.72 1q71A16 ALA 3 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 1q71A16 GLY 4 H 0.09 0.20 -0.09 -0.55 8.43 8.09 1q71A16 GLY 4 HA2 -0.04 0.07 0.25 -0.51 4.01 3.78 1q71A16 GLY 4 HA3 0.10 -0.01 0.20 -0.51 4.01 3.79 1q71A16 HIS 5 H 0.18 0.74 0.29 -0.55 8.41 9.07 1q71A16 HIS 5 HA -0.11 0.20 0.95 -0.75 4.63 4.92 1q71A16 HIS 5 HB2 0.06 -0.03 0.15 -0.04 3.26 3.40 1q71A16 HIS 5 HB3 0.03 0.01 0.01 -0.04 3.20 3.20 1q71A16 HIS 5 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 1q71A16 HIS 5 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.63 1q71A16 VAL 6 H 0.30 0.37 0.29 -0.55 8.24 8.65 1q71A16 VAL 6 HA 0.21 0.21 0.75 -0.75 4.13 4.54 1q71A16 VAL 6 HB 0.57 -0.08 -0.02 -0.04 2.12 2.55 1q71A16 VAL 6 HG13 0.25 0.05 -0.04 -0.04 0.97 1.20 1q71A16 VAL 6 HG23 0.20 -0.04 0.00 -0.04 0.95 1.07 1q71A16 PRO 7 HA -0.65 0.15 0.51 -0.51 4.44 3.94 1q71A16 PRO 7 HB2 -0.84 0.02 -0.16 -0.04 2.28 1.27 1q71A16 PRO 7 HB3 -0.51 0.03 0.08 -0.04 2.02 1.57 1q71A16 PRO 7 HG2 0.17 0.02 0.07 -0.04 2.03 2.25 1q71A16 PRO 7 HG3 0.16 0.04 0.08 -0.04 2.03 2.27 1q71A16 PRO 7 HD2 0.15 0.03 0.26 -0.04 3.68 4.08 1q71A16 PRO 7 HD3 0.24 0.25 0.25 -0.04 3.65 4.35 1q71A16 GLU 8 H -0.65 0.73 0.14 -0.55 8.60 8.28 1q71A16 GLU 8 HA -0.59 0.11 0.58 -0.75 4.29 3.64 1q71A16 GLU 8 HB2 -0.17 -0.17 -0.03 -0.04 2.09 1.68 1q71A16 GLU 8 HB3 0.06 -0.00 -0.08 -0.04 1.99 1.92 1q71A16 GLU 8 HG2 -0.97 -0.08 -0.27 -0.04 2.34 0.98 1q71A16 GLU 8 HG3 -0.49 -0.23 -0.52 -0.04 2.34 1.07 1q71A16 TYR 9 H -0.14 0.14 0.09 -0.55 8.29 7.83 1q71A16 TYR 9 HA 0.03 0.22 0.92 -0.75 4.56 4.97 1q71A16 TYR 9 HB2 -0.11 -0.03 -0.00 -0.04 3.06 2.87 1q71A16 TYR 9 HB3 -0.03 0.06 -0.03 -0.04 2.98 2.94 1q71A16 TYR 9 HD2 -0.05 -0.01 -0.09 -0.04 7.15 6.96 1q71A16 TYR 9 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1q71A16 PHE 10 H 0.36 0.21 0.10 -0.55 8.34 8.46 1q71A16 PHE 10 HA -0.06 0.17 0.64 -0.75 4.62 4.62 1q71A16 PHE 10 HB2 -0.03 0.03 -0.07 -0.04 3.15 3.04 1q71A16 PHE 10 HB3 -0.03 -0.11 -0.40 -0.04 3.06 2.49 1q71A16 PHE 10 HD2 -0.07 0.08 -0.28 -0.04 7.28 6.97 1q71A16 PHE 10 HE2 -0.07 0.08 -0.13 -0.04 7.38 7.22 1q71A16 PHE 10 HZ -0.04 0.01 -0.07 -0.04 7.32 7.18 1q71A16 VAL 11 H 0.09 0.62 0.13 -0.55 8.24 8.53 1q71A16 VAL 11 HA 0.05 0.19 0.58 -0.75 4.13 4.20 1q71A16 VAL 11 HB 0.02 -0.19 0.23 -0.04 2.12 2.14 1q71A16 VAL 11 HG13 0.00 0.05 0.02 -0.04 0.97 0.99 1q71A16 VAL 11 HG23 0.04 -0.06 -0.01 -0.04 0.95 0.88 1q71A16 GLY 12 H 0.03 0.16 0.15 -0.55 8.43 8.22 1q71A16 GLY 12 HA2 0.03 0.14 0.42 -0.51 4.01 4.08 1q71A16 GLY 12 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1q71A16 ILE 13 H 0.03 0.05 -0.17 -0.55 8.25 7.61 1q71A16 ILE 13 HA 0.02 0.21 0.58 -0.75 4.18 4.24 1q71A16 ILE 13 HB 0.03 0.06 0.16 -0.04 1.89 2.10 1q71A16 ILE 13 HG12 0.03 -0.10 0.04 -0.04 1.49 1.42 1q71A16 ILE 13 HG13 0.04 -0.02 -0.10 -0.04 1.21 1.09 1q71A16 ILE 13 HG23 0.02 0.00 -0.02 -0.04 0.93 0.89 1q71A16 ILE 13 HD13 0.02 0.02 0.00 -0.04 0.88 0.88 1q71A16 GLY 14 H 0.05 0.39 -0.96 -0.55 8.43 7.36 1q71A16 GLY 14 HA2 0.09 0.08 0.16 -0.51 4.01 3.82 1q71A16 GLY 14 HA3 0.04 0.04 0.28 -0.51 4.01 3.87 1q71A16 THR 15 H 0.11 -0.07 -0.48 -0.55 8.28 7.28 1q71A16 THR 15 HA 0.12 0.31 0.89 -0.75 4.39 4.95 1q71A16 THR 15 HB 0.03 -0.15 0.02 -0.04 4.32 4.18 1q71A16 THR 15 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 1q71A16 PRO 16 HA -0.64 0.24 0.59 -0.51 4.44 4.13 1q71A16 PRO 16 HB2 -1.13 0.02 0.03 -0.04 2.28 1.16 1q71A16 PRO 16 HB3 -1.52 0.02 -0.03 -0.04 2.02 0.45 1q71A16 PRO 16 HG2 -0.06 0.01 0.14 -0.04 2.03 2.09 1q71A16 PRO 16 HG3 -0.16 0.06 0.08 -0.04 2.03 1.98 1q71A16 PRO 16 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 1q71A16 PRO 16 HD3 0.13 0.28 0.19 -0.04 3.65 4.21 1q71A16 ILE 17 H -0.29 0.55 0.33 -0.55 8.25 8.29 1q71A16 ILE 17 HA -0.12 0.20 0.89 -0.75 4.18 4.39 1q71A16 ILE 17 HB -0.06 -0.01 0.22 -0.04 1.89 2.00 1q71A16 ILE 17 HG12 -0.08 0.03 0.00 -0.04 1.49 1.40 1q71A16 ILE 17 HG13 -0.10 0.03 -0.05 -0.04 1.21 1.05 1q71A16 ILE 17 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1q71A16 ILE 17 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 1q71A16 SER 18 H -0.71 0.19 -0.23 -0.55 8.46 7.16 1q71A16 SER 18 HA -0.10 0.27 0.53 -0.75 4.49 4.44 1q71A16 SER 18 HB2 -0.09 -0.02 0.18 -0.04 3.95 3.98 1q71A16 SER 18 HB3 -0.09 0.21 0.25 -0.04 3.93 4.27 1q71A16 PHE 19 H 0.07 0.73 0.04 -0.55 8.34 8.62 1q71A16 PHE 19 HA -0.29 0.16 0.70 -0.75 4.62 4.44 1q71A16 PHE 19 HB2 -0.02 -0.34 -0.26 -0.04 3.15 2.49 1q71A16 PHE 19 HB3 -0.03 -0.01 -0.49 -0.04 3.06 2.49 1q71A16 PHE 19 HD2 -0.06 0.02 -0.40 -0.04 7.28 6.80 1q71A16 PHE 19 HE2 -0.07 0.02 -0.08 -0.04 7.38 7.20 1q71A16 PHE 19 HZ -0.08 0.05 -0.03 -0.04 7.32 7.22 1q71A16 TYR 20 H 0.18 0.58 0.11 -0.55 8.29 8.60 1q71A16 TYR 20 HA 0.06 0.22 0.25 -0.75 4.56 4.34 1q71A16 TYR 20 HB2 0.03 -0.11 0.12 -0.04 3.06 3.07 1q71A16 TYR 20 HB3 0.05 0.16 -0.19 -0.04 2.98 2.96 1q71A16 TYR 20 HD2 0.05 -0.06 -0.32 -0.04 7.15 6.79 1q71A16 TYR 20 HE2 0.02 -0.04 -0.14 -0.04 6.85 6.66 1q71A16 GLY 21 H 0.11 0.40 0.05 -0.55 8.43 8.44 1q71A16 GLY 21 HA2 0.10 0.10 0.28 -0.51 4.01 3.99 1q71A16 GLY 21 HA3 0.04 0.09 0.26 -0.51 4.01 3.89