============================================================================= 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 4.010 -7.958 0.559 -99.200 -91.000 TYR 9 0.840 -9.598 2.266 -1.938 -99.200 -91.000 PHE 10 1.000 -1.642 4.642 -3.978 -99.200 -91.000 PHE 19 1.000 0.204 -0.948 2.081 -99.200 -91.000 TYR 20 0.840 -4.892 -4.140 -4.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q71A10 GLY 1 HA2 -0.06 -0.04 0.13 -0.51 4.01 3.53 1q71A10 GLY 1 HA3 -0.03 -0.03 0.18 -0.51 4.01 3.63 1q71A10 GLY 2 H -0.09 0.07 0.16 -0.55 8.43 8.02 1q71A10 GLY 2 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.84 1q71A10 GLY 2 HA3 -0.02 0.10 0.56 -0.51 4.01 4.15 1q71A10 ALA 3 H 0.03 0.33 0.09 -0.55 8.40 8.30 1q71A10 ALA 3 HA 0.32 0.02 0.68 -0.75 4.34 4.61 1q71A10 ALA 3 HB3 0.04 0.01 -0.07 -0.04 1.41 1.35 1q71A10 GLY 4 H -0.17 0.25 -0.09 -0.55 8.43 7.87 1q71A10 GLY 4 HA2 -0.35 0.10 0.25 -0.51 4.01 3.50 1q71A10 GLY 4 HA3 -0.20 -0.16 0.32 -0.51 4.01 3.46 1q71A10 HIS 5 H -0.21 0.52 0.14 -0.55 8.41 8.31 1q71A10 HIS 5 HA -0.22 0.23 0.94 -0.75 4.63 4.82 1q71A10 HIS 5 HB2 0.02 0.05 0.06 -0.04 3.26 3.35 1q71A10 HIS 5 HB3 -0.02 0.02 0.06 -0.04 3.20 3.21 1q71A10 HIS 5 HD2 -0.13 0.14 -0.20 -0.04 6.97 6.73 1q71A10 HIS 5 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 1q71A10 VAL 6 H 0.20 0.14 0.16 -0.55 8.24 8.19 1q71A10 VAL 6 HA 0.25 0.24 0.74 -0.75 4.13 4.61 1q71A10 VAL 6 HB 0.28 -0.17 0.18 -0.04 2.12 2.37 1q71A10 VAL 6 HG13 0.13 0.04 -0.03 -0.04 0.97 1.07 1q71A10 VAL 6 HG23 0.10 0.01 0.03 -0.04 0.95 1.06 1q71A10 PRO 7 HA -0.45 0.18 0.52 -0.51 4.44 4.18 1q71A10 PRO 7 HB2 -0.96 0.03 -0.16 -0.04 2.28 1.15 1q71A10 PRO 7 HB3 -0.38 0.03 0.06 -0.04 2.02 1.69 1q71A10 PRO 7 HG2 0.32 0.02 0.07 -0.04 2.03 2.39 1q71A10 PRO 7 HG3 0.25 0.04 0.07 -0.04 2.03 2.35 1q71A10 PRO 7 HD2 0.24 0.03 0.28 -0.04 3.68 4.19 1q71A10 PRO 7 HD3 0.34 0.34 0.27 -0.04 3.65 4.55 1q71A10 GLU 8 H -0.50 0.69 0.07 -0.55 8.60 8.32 1q71A10 GLU 8 HA -0.24 0.14 0.67 -0.75 4.29 4.10 1q71A10 GLU 8 HB2 -0.21 -0.17 -0.08 -0.04 2.09 1.59 1q71A10 GLU 8 HB3 -0.23 -0.01 -0.08 -0.04 1.99 1.63 1q71A10 GLU 8 HG2 -1.92 -0.08 -0.24 -0.04 2.34 0.07 1q71A10 GLU 8 HG3 -0.70 -0.27 -0.62 -0.04 2.34 0.70 1q71A10 TYR 9 H -0.11 0.11 0.08 -0.55 8.29 7.82 1q71A10 TYR 9 HA -0.02 0.20 0.87 -0.75 4.56 4.85 1q71A10 TYR 9 HB2 -0.17 -0.03 0.02 -0.04 3.06 2.84 1q71A10 TYR 9 HB3 -0.06 0.03 -0.02 -0.04 2.98 2.90 1q71A10 TYR 9 HD2 -0.11 -0.02 -0.03 -0.04 7.15 6.95 1q71A10 TYR 9 HE2 -0.07 0.04 -0.03 -0.04 6.85 6.74 1q71A10 PHE 10 H 0.31 0.23 0.14 -0.55 8.34 8.46 1q71A10 PHE 10 HA -0.03 0.14 0.92 -0.75 4.62 4.89 1q71A10 PHE 10 HB2 -0.01 0.00 -0.07 -0.04 3.15 3.03 1q71A10 PHE 10 HB3 -0.01 -0.01 -0.18 -0.04 3.06 2.82 1q71A10 PHE 10 HD2 -0.03 -0.03 -0.16 -0.04 7.28 7.02 1q71A10 PHE 10 HE2 -0.01 0.08 -0.13 -0.04 7.38 7.28 1q71A10 PHE 10 HZ 0.02 0.04 -0.11 -0.04 7.32 7.23 1q71A10 VAL 11 H 0.10 0.89 0.29 -0.55 8.24 8.97 1q71A10 VAL 11 HA 0.06 0.13 0.65 -0.75 4.13 4.22 1q71A10 VAL 11 HB 0.04 -0.00 0.06 -0.04 2.12 2.18 1q71A10 VAL 11 HG13 0.02 -0.06 0.07 -0.04 0.97 0.97 1q71A10 VAL 11 HG23 0.00 0.00 0.01 -0.04 0.95 0.92 1q71A10 GLY 12 H 0.04 0.18 0.17 -0.55 8.43 8.27 1q71A10 GLY 12 HA2 0.03 0.11 0.37 -0.51 4.01 4.01 1q71A10 GLY 12 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1q71A10 ILE 13 H 0.03 0.01 -0.47 -0.55 8.25 7.27 1q71A10 ILE 13 HA 0.02 0.16 0.51 -0.75 4.18 4.11 1q71A10 ILE 13 HB 0.02 0.06 0.14 -0.04 1.89 2.07 1q71A10 ILE 13 HG12 0.02 -0.12 -0.04 -0.04 1.49 1.31 1q71A10 ILE 13 HG13 0.03 0.05 -0.19 -0.04 1.21 1.06 1q71A10 ILE 13 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.87 1q71A10 ILE 13 HD13 0.02 0.01 -0.02 -0.04 0.88 0.84 1q71A10 GLY 14 H 0.04 0.28 -0.90 -0.55 8.43 7.30 1q71A10 GLY 14 HA2 0.05 0.01 0.23 -0.51 4.01 3.80 1q71A10 GLY 14 HA3 0.04 0.02 0.35 -0.51 4.01 3.91 1q71A10 THR 15 H 0.11 0.21 -0.09 -0.55 8.28 7.96 1q71A10 THR 15 HA 0.10 0.22 0.70 -0.75 4.39 4.66 1q71A10 THR 15 HB 0.05 0.17 -0.23 -0.04 4.32 4.27 1q71A10 THR 15 HG23 0.03 -0.06 -0.14 -0.04 1.22 1.01 1q71A10 PRO 16 HA -0.34 0.19 0.87 -0.51 4.44 4.65 1q71A10 PRO 16 HB2 -0.84 0.03 0.05 -0.04 2.28 1.49 1q71A10 PRO 16 HB3 -0.97 0.02 -0.01 -0.04 2.02 1.02 1q71A10 PRO 16 HG2 -0.07 0.03 0.13 -0.04 2.03 2.08 1q71A10 PRO 16 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 1q71A10 PRO 16 HD2 0.05 0.12 0.22 -0.04 3.68 4.04 1q71A10 PRO 16 HD3 0.14 0.16 0.13 -0.04 3.65 4.05 1q71A10 ILE 17 H -0.24 0.41 0.25 -0.55 8.25 8.12 1q71A10 ILE 17 HA -0.13 0.22 0.90 -0.75 4.18 4.42 1q71A10 ILE 17 HB -0.07 0.00 0.19 -0.04 1.89 1.97 1q71A10 ILE 17 HG12 -0.13 0.03 -0.03 -0.04 1.49 1.32 1q71A10 ILE 17 HG13 -0.08 -0.03 0.01 -0.04 1.21 1.08 1q71A10 ILE 17 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1q71A10 ILE 17 HD13 -0.06 0.03 -0.10 -0.04 0.88 0.71 1q71A10 SER 18 H -0.68 0.20 -0.22 -0.55 8.46 7.21 1q71A10 SER 18 HA -0.16 0.31 0.55 -0.75 4.49 4.44 1q71A10 SER 18 HB2 -0.14 -0.03 0.17 -0.04 3.95 3.92 1q71A10 SER 18 HB3 -0.15 0.23 0.19 -0.04 3.93 4.16 1q71A10 PHE 19 H 0.02 0.60 -0.23 -0.55 8.34 8.18 1q71A10 PHE 19 HA -0.12 0.16 0.72 -0.75 4.62 4.62 1q71A10 PHE 19 HB2 -0.06 -0.24 -0.42 -0.04 3.15 2.40 1q71A10 PHE 19 HB3 0.00 -0.02 -0.52 -0.04 3.06 2.48 1q71A10 PHE 19 HD2 -0.02 -0.00 -0.49 -0.04 7.28 6.73 1q71A10 PHE 19 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 1q71A10 PHE 19 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 1q71A10 TYR 20 H 0.34 0.58 0.11 -0.55 8.29 8.76 1q71A10 TYR 20 HA 0.04 0.20 0.59 -0.75 4.56 4.64 1q71A10 TYR 20 HB2 0.04 -0.11 0.13 -0.04 3.06 3.09 1q71A10 TYR 20 HB3 0.02 -0.00 -0.05 -0.04 2.98 2.92 1q71A10 TYR 20 HD2 0.04 0.08 -0.13 -0.04 7.15 7.10 1q71A10 TYR 20 HE2 0.00 0.13 -0.11 -0.04 6.85 6.83 1q71A10 GLY 21 H 0.16 0.10 0.05 -0.55 8.43 8.19 1q71A10 GLY 21 HA2 -0.09 0.36 0.31 -0.51 4.01 4.08 1q71A10 GLY 21 HA3 -0.01 0.17 0.22 -0.51 4.01 3.89