============================================================================= 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 4.269 -7.883 0.941 -99.200 -91.000 TYR 9 0.840 -9.262 2.236 -3.033 -99.200 -91.000 PHE 10 1.000 -1.421 5.003 -4.071 -99.200 -91.000 PHE 19 1.000 0.085 -0.647 2.150 -99.200 -91.000 TYR 20 0.840 -4.631 -4.195 -4.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q71A8 GLY 1 HA2 -0.06 -0.03 0.13 -0.51 4.01 3.53 1q71A8 GLY 1 HA3 -0.04 -0.03 0.18 -0.51 4.01 3.61 1q71A8 GLY 2 H -0.09 0.07 0.16 -0.55 8.43 8.02 1q71A8 GLY 2 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.87 1q71A8 GLY 2 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 1q71A8 ALA 3 H 0.04 0.33 0.12 -0.55 8.40 8.35 1q71A8 ALA 3 HA 0.34 0.03 0.70 -0.75 4.34 4.65 1q71A8 ALA 3 HB3 0.06 0.03 -0.06 -0.04 1.41 1.39 1q71A8 GLY 4 H -0.10 0.25 -0.08 -0.55 8.43 7.96 1q71A8 GLY 4 HA2 -0.10 0.10 0.23 -0.51 4.01 3.74 1q71A8 GLY 4 HA3 -0.04 -0.10 0.24 -0.51 4.01 3.60 1q71A8 HIS 5 H -0.05 0.26 0.14 -0.55 8.41 8.22 1q71A8 HIS 5 HA -0.18 0.22 0.88 -0.75 4.63 4.80 1q71A8 HIS 5 HB2 0.02 0.12 0.11 -0.04 3.26 3.47 1q71A8 HIS 5 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 1q71A8 HIS 5 HD2 -0.12 0.12 -0.53 -0.04 6.97 6.39 1q71A8 HIS 5 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1q71A8 VAL 6 H 0.21 0.20 0.16 -0.55 8.24 8.26 1q71A8 VAL 6 HA 0.24 0.24 0.74 -0.75 4.13 4.59 1q71A8 VAL 6 HB 0.27 -0.17 0.17 -0.04 2.12 2.36 1q71A8 VAL 6 HG13 0.12 0.06 -0.06 -0.04 0.97 1.05 1q71A8 VAL 6 HG23 0.09 -0.01 0.02 -0.04 0.95 1.01 1q71A8 PRO 7 HA -0.43 0.16 0.51 -0.51 4.44 4.17 1q71A8 PRO 7 HB2 -0.73 0.03 -0.15 -0.04 2.28 1.38 1q71A8 PRO 7 HB3 -0.25 0.02 0.08 -0.04 2.02 1.82 1q71A8 PRO 7 HG2 0.22 0.02 0.09 -0.04 2.03 2.31 1q71A8 PRO 7 HG3 0.26 0.05 0.09 -0.04 2.03 2.38 1q71A8 PRO 7 HD2 0.21 0.03 0.28 -0.04 3.68 4.16 1q71A8 PRO 7 HD3 0.32 0.31 0.27 -0.04 3.65 4.52 1q71A8 GLU 8 H -0.53 0.72 0.13 -0.55 8.60 8.37 1q71A8 GLU 8 HA -0.33 0.13 0.66 -0.75 4.29 4.00 1q71A8 GLU 8 HB2 -0.26 -0.17 -0.09 -0.04 2.09 1.53 1q71A8 GLU 8 HB3 -0.26 -0.00 -0.09 -0.04 1.99 1.59 1q71A8 GLU 8 HG2 -2.02 -0.08 -0.24 -0.04 2.34 -0.04 1q71A8 GLU 8 HG3 -0.75 -0.28 -0.60 -0.04 2.34 0.67 1q71A8 TYR 9 H -0.22 0.14 0.09 -0.55 8.29 7.75 1q71A8 TYR 9 HA -0.17 0.21 0.91 -0.75 4.56 4.76 1q71A8 TYR 9 HB2 -0.18 -0.01 -0.01 -0.04 3.06 2.81 1q71A8 TYR 9 HB3 -0.08 0.04 -0.04 -0.04 2.98 2.86 1q71A8 TYR 9 HD2 -0.12 -0.01 -0.06 -0.04 7.15 6.92 1q71A8 TYR 9 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 1q71A8 PHE 10 H 0.25 0.22 0.10 -0.55 8.34 8.35 1q71A8 PHE 10 HA -0.04 0.24 0.79 -0.75 4.62 4.86 1q71A8 PHE 10 HB2 -0.01 -0.04 -0.09 -0.04 3.15 2.97 1q71A8 PHE 10 HB3 -0.02 -0.10 -0.64 -0.04 3.06 2.26 1q71A8 PHE 10 HD2 -0.03 0.06 -0.18 -0.04 7.28 7.08 1q71A8 PHE 10 HE2 -0.02 0.05 -0.08 -0.04 7.38 7.28 1q71A8 PHE 10 HZ -0.00 0.03 -0.10 -0.04 7.32 7.21 1q71A8 VAL 11 H 0.08 0.87 0.26 -0.55 8.24 8.90 1q71A8 VAL 11 HA 0.07 0.09 0.76 -0.75 4.13 4.29 1q71A8 VAL 11 HB 0.01 0.04 0.01 -0.04 2.12 2.15 1q71A8 VAL 11 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 1q71A8 VAL 11 HG23 0.02 0.01 -0.43 -0.04 0.95 0.51 1q71A8 GLY 12 H 0.04 0.22 0.05 -0.55 8.43 8.19 1q71A8 GLY 12 HA2 0.02 0.07 0.40 -0.51 4.01 3.99 1q71A8 GLY 12 HA3 0.03 0.24 0.90 -0.51 4.01 4.67 1q71A8 ILE 13 H 0.04 0.12 -0.26 -0.55 8.25 7.60 1q71A8 ILE 13 HA 0.01 0.16 0.52 -0.75 4.18 4.12 1q71A8 ILE 13 HB 0.01 0.03 0.18 -0.04 1.89 2.07 1q71A8 ILE 13 HG12 0.03 -0.06 -0.19 -0.04 1.49 1.23 1q71A8 ILE 13 HG13 0.03 0.01 -0.08 -0.04 1.21 1.13 1q71A8 ILE 13 HG23 0.01 0.09 -0.04 -0.04 0.93 0.95 1q71A8 ILE 13 HD13 0.02 0.01 -0.03 -0.04 0.88 0.85 1q71A8 GLY 14 H 0.05 0.10 -0.16 -0.55 8.43 7.87 1q71A8 GLY 14 HA2 -0.01 0.03 0.17 -0.51 4.01 3.70 1q71A8 GLY 14 HA3 -0.05 0.16 0.45 -0.51 4.01 4.06 1q71A8 THR 15 H 0.10 -0.21 -0.39 -0.55 8.28 7.23 1q71A8 THR 15 HA 0.15 0.24 0.64 -0.75 4.39 4.66 1q71A8 THR 15 HB 0.06 0.11 -0.05 -0.04 4.32 4.40 1q71A8 THR 15 HG23 0.06 0.02 -0.06 -0.04 1.22 1.20 1q71A8 PRO 16 HA -0.45 0.14 0.46 -0.51 4.44 4.09 1q71A8 PRO 16 HB2 -0.53 -0.00 0.07 -0.04 2.28 1.79 1q71A8 PRO 16 HB3 -0.69 0.02 0.07 -0.04 2.02 1.38 1q71A8 PRO 16 HG2 0.18 0.04 0.10 -0.04 2.03 2.31 1q71A8 PRO 16 HG3 0.23 0.07 0.06 -0.04 2.03 2.36 1q71A8 PRO 16 HD2 0.12 0.08 0.22 -0.04 3.68 4.06 1q71A8 PRO 16 HD3 0.24 0.29 0.35 -0.04 3.65 4.48 1q71A8 ILE 17 H -0.29 0.71 0.43 -0.55 8.25 8.55 1q71A8 ILE 17 HA -0.11 0.19 0.92 -0.75 4.18 4.44 1q71A8 ILE 17 HB -0.05 0.03 0.01 -0.04 1.89 1.85 1q71A8 ILE 17 HG12 -0.03 -0.04 0.06 -0.04 1.49 1.43 1q71A8 ILE 17 HG13 -0.05 0.00 0.22 -0.04 1.21 1.34 1q71A8 ILE 17 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.77 1q71A8 ILE 17 HD13 -0.01 0.00 0.05 -0.04 0.88 0.89 1q71A8 SER 18 H -0.68 0.16 -0.11 -0.55 8.46 7.28 1q71A8 SER 18 HA -0.13 0.33 0.53 -0.75 4.49 4.47 1q71A8 SER 18 HB2 -0.14 -0.06 0.18 -0.04 3.95 3.89 1q71A8 SER 18 HB3 -0.12 0.24 0.25 -0.04 3.93 4.26 1q71A8 PHE 19 H 0.04 0.57 -0.28 -0.55 8.34 8.12 1q71A8 PHE 19 HA -0.14 0.16 0.72 -0.75 4.62 4.60 1q71A8 PHE 19 HB2 -0.01 -0.23 -0.42 -0.04 3.15 2.44 1q71A8 PHE 19 HB3 0.03 -0.01 -0.53 -0.04 3.06 2.51 1q71A8 PHE 19 HD2 0.00 0.00 -0.48 -0.04 7.28 6.76 1q71A8 PHE 19 HE2 0.01 0.04 -0.10 -0.04 7.38 7.28 1q71A8 PHE 19 HZ 0.01 0.05 -0.06 -0.04 7.32 7.28 1q71A8 TYR 20 H 0.32 0.58 0.10 -0.55 8.29 8.74 1q71A8 TYR 20 HA 0.04 0.21 0.62 -0.75 4.56 4.67 1q71A8 TYR 20 HB2 0.03 -0.11 0.14 -0.04 3.06 3.07 1q71A8 TYR 20 HB3 0.01 0.00 -0.04 -0.04 2.98 2.91 1q71A8 TYR 20 HD2 0.02 0.06 -0.13 -0.04 7.15 7.06 1q71A8 TYR 20 HE2 -0.04 0.14 -0.12 -0.04 6.85 6.79 1q71A8 GLY 21 H 0.16 0.12 0.08 -0.55 8.43 8.25 1q71A8 GLY 21 HA2 -0.09 0.31 0.34 -0.51 4.01 4.07 1q71A8 GLY 21 HA3 -0.06 0.18 0.23 -0.51 4.01 3.86