============================================================================= 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 4.305 -7.724 0.823 -99.200 -91.000 TYR 9 0.840 -9.550 2.189 -2.437 -99.200 -91.000 PHE 10 1.000 -1.338 4.596 -4.030 -99.200 -91.000 PHE 19 1.000 0.188 -0.955 2.127 -99.200 -91.000 TYR 20 0.840 -5.083 -4.065 -4.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q71A4 GLY 1 HA2 -0.03 -0.03 0.14 -0.51 4.01 3.57 1q71A4 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 1q71A4 GLY 2 H -0.08 0.07 0.18 -0.55 8.43 8.05 1q71A4 GLY 2 HA2 -0.00 0.01 0.39 -0.51 4.01 3.89 1q71A4 GLY 2 HA3 0.01 0.09 0.53 -0.51 4.01 4.13 1q71A4 ALA 3 H 0.05 0.33 0.11 -0.55 8.40 8.34 1q71A4 ALA 3 HA 0.33 0.02 0.71 -0.75 4.34 4.64 1q71A4 ALA 3 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 1q71A4 GLY 4 H -0.19 0.24 -0.10 -0.55 8.43 7.83 1q71A4 GLY 4 HA2 -0.19 0.19 0.25 -0.51 4.01 3.75 1q71A4 GLY 4 HA3 0.04 -0.21 0.27 -0.51 4.01 3.59 1q71A4 HIS 5 H 0.16 -0.38 0.13 -0.55 8.41 7.78 1q71A4 HIS 5 HA -0.22 0.30 0.94 -0.75 4.63 4.90 1q71A4 HIS 5 HB2 0.01 -0.10 0.11 -0.04 3.26 3.25 1q71A4 HIS 5 HB3 -0.01 0.05 0.03 -0.04 3.20 3.23 1q71A4 HIS 5 HD2 -0.05 0.00 -0.01 -0.04 6.97 6.87 1q71A4 HIS 5 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 1q71A4 VAL 6 H 0.26 -0.26 0.16 -0.55 8.24 7.85 1q71A4 VAL 6 HA 0.25 0.31 0.78 -0.75 4.13 4.71 1q71A4 VAL 6 HB 0.21 0.19 0.01 -0.04 2.12 2.49 1q71A4 VAL 6 HG13 0.10 0.02 0.01 -0.04 0.97 1.06 1q71A4 VAL 6 HG23 0.24 -0.08 0.15 -0.04 0.95 1.22 1q71A4 PRO 7 HA -0.47 0.22 0.56 -0.51 4.44 4.23 1q71A4 PRO 7 HB2 -0.69 0.01 -0.10 -0.04 2.28 1.46 1q71A4 PRO 7 HB3 -0.83 0.03 0.03 -0.04 2.02 1.20 1q71A4 PRO 7 HG2 0.16 0.02 0.07 -0.04 2.03 2.24 1q71A4 PRO 7 HG3 0.19 0.08 0.06 -0.04 2.03 2.32 1q71A4 PRO 7 HD2 0.22 0.07 0.21 -0.04 3.68 4.15 1q71A4 PRO 7 HD3 0.28 0.37 0.41 -0.04 3.65 4.68 1q71A4 GLU 8 H -0.48 0.64 -0.03 -0.55 8.60 8.18 1q71A4 GLU 8 HA -0.29 0.12 0.60 -0.75 4.29 3.96 1q71A4 GLU 8 HB2 -0.23 -0.16 -0.06 -0.04 2.09 1.60 1q71A4 GLU 8 HB3 -0.30 0.00 -0.08 -0.04 1.99 1.57 1q71A4 GLU 8 HG2 -2.19 -0.09 -0.23 -0.04 2.34 -0.21 1q71A4 GLU 8 HG3 -0.77 -0.30 -0.65 -0.04 2.34 0.58 1q71A4 TYR 9 H -0.11 0.12 0.07 -0.55 8.29 7.82 1q71A4 TYR 9 HA 0.04 0.21 0.91 -0.75 4.56 4.96 1q71A4 TYR 9 HB2 -0.13 -0.03 0.01 -0.04 3.06 2.87 1q71A4 TYR 9 HB3 -0.03 0.04 -0.02 -0.04 2.98 2.93 1q71A4 TYR 9 HD2 -0.09 -0.01 -0.04 -0.04 7.15 6.97 1q71A4 TYR 9 HE2 -0.05 0.03 -0.04 -0.04 6.85 6.75 1q71A4 PHE 10 H 0.37 0.22 0.12 -0.55 8.34 8.49 1q71A4 PHE 10 HA -0.04 0.09 0.90 -0.75 4.62 4.81 1q71A4 PHE 10 HB2 -0.00 0.00 -0.06 -0.04 3.15 3.04 1q71A4 PHE 10 HB3 -0.01 0.02 -0.18 -0.04 3.06 2.84 1q71A4 PHE 10 HD2 -0.03 -0.02 -0.15 -0.04 7.28 7.04 1q71A4 PHE 10 HE2 -0.01 0.09 -0.13 -0.04 7.38 7.29 1q71A4 PHE 10 HZ 0.02 0.03 -0.08 -0.04 7.32 7.24 1q71A4 VAL 11 H 0.09 0.82 0.26 -0.55 8.24 8.86 1q71A4 VAL 11 HA 0.05 0.13 0.66 -0.75 4.13 4.21 1q71A4 VAL 11 HB 0.03 0.04 0.10 -0.04 2.12 2.25 1q71A4 VAL 11 HG13 0.02 -0.03 0.06 -0.04 0.97 0.97 1q71A4 VAL 11 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.91 1q71A4 GLY 12 H 0.03 0.19 0.17 -0.55 8.43 8.28 1q71A4 GLY 12 HA2 0.03 0.11 0.37 -0.51 4.01 4.01 1q71A4 GLY 12 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1q71A4 ILE 13 H 0.03 0.01 -0.53 -0.55 8.25 7.21 1q71A4 ILE 13 HA 0.02 0.15 0.50 -0.75 4.18 4.09 1q71A4 ILE 13 HB 0.02 0.02 0.03 -0.04 1.89 1.92 1q71A4 ILE 13 HG12 0.01 0.03 -0.05 -0.04 1.49 1.45 1q71A4 ILE 13 HG13 0.02 -0.13 -0.00 -0.04 1.21 1.06 1q71A4 ILE 13 HG23 0.02 0.02 0.05 -0.04 0.93 0.97 1q71A4 ILE 13 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1q71A4 GLY 14 H 0.04 0.27 -0.96 -0.55 8.43 7.23 1q71A4 GLY 14 HA2 0.06 0.01 0.23 -0.51 4.01 3.80 1q71A4 GLY 14 HA3 0.04 0.02 0.34 -0.51 4.01 3.89 1q71A4 THR 15 H 0.10 0.23 -0.17 -0.55 8.28 7.90 1q71A4 THR 15 HA 0.09 0.21 0.71 -0.75 4.39 4.64 1q71A4 THR 15 HB 0.04 0.17 -0.19 -0.04 4.32 4.31 1q71A4 THR 15 HG23 0.02 -0.03 -0.12 -0.04 1.22 1.05 1q71A4 PRO 16 HA -0.32 0.10 0.83 -0.51 4.44 4.54 1q71A4 PRO 16 HB2 -0.84 0.04 0.03 -0.04 2.28 1.47 1q71A4 PRO 16 HB3 -1.15 0.02 -0.01 -0.04 2.02 0.83 1q71A4 PRO 16 HG2 -0.11 0.04 0.13 -0.04 2.03 2.04 1q71A4 PRO 16 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 1q71A4 PRO 16 HD2 0.03 0.13 0.23 -0.04 3.68 4.02 1q71A4 PRO 16 HD3 0.12 0.17 0.14 -0.04 3.65 4.03 1q71A4 ILE 17 H -0.24 0.38 0.26 -0.55 8.25 8.09 1q71A4 ILE 17 HA -0.15 0.22 0.91 -0.75 4.18 4.41 1q71A4 ILE 17 HB -0.07 0.01 0.22 -0.04 1.89 2.00 1q71A4 ILE 17 HG12 -0.08 -0.02 0.02 -0.04 1.49 1.37 1q71A4 ILE 17 HG13 -0.11 0.03 -0.03 -0.04 1.21 1.06 1q71A4 ILE 17 HG23 -0.05 0.02 -0.13 -0.04 0.93 0.73 1q71A4 ILE 17 HD13 -0.06 -0.01 -0.00 -0.04 0.88 0.77 1q71A4 SER 18 H -0.72 0.19 -0.20 -0.55 8.46 7.19 1q71A4 SER 18 HA -0.18 0.33 0.56 -0.75 4.49 4.45 1q71A4 SER 18 HB2 -0.14 0.02 0.17 -0.04 3.95 3.96 1q71A4 SER 18 HB3 -0.13 0.23 0.18 -0.04 3.93 4.17 1q71A4 PHE 19 H 0.01 0.64 -0.16 -0.55 8.34 8.28 1q71A4 PHE 19 HA -0.14 0.13 0.72 -0.75 4.62 4.58 1q71A4 PHE 19 HB2 -0.04 -0.19 -0.43 -0.04 3.15 2.44 1q71A4 PHE 19 HB3 0.01 -0.10 -0.55 -0.04 3.06 2.38 1q71A4 PHE 19 HD2 -0.05 0.00 -0.46 -0.04 7.28 6.74 1q71A4 PHE 19 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.23 1q71A4 PHE 19 HZ -0.06 0.06 -0.05 -0.04 7.32 7.23 1q71A4 TYR 20 H 0.35 0.52 0.10 -0.55 8.29 8.71 1q71A4 TYR 20 HA 0.07 0.24 0.65 -0.75 4.56 4.77 1q71A4 TYR 20 HB2 0.07 -0.19 0.12 -0.04 3.06 3.03 1q71A4 TYR 20 HB3 0.05 0.04 -0.05 -0.04 2.98 2.98 1q71A4 TYR 20 HD2 0.04 0.06 -0.14 -0.04 7.15 7.08 1q71A4 TYR 20 HE2 -0.01 0.14 -0.10 -0.04 6.85 6.84 1q71A4 GLY 21 H 0.28 -0.09 0.06 -0.55 8.43 8.14 1q71A4 GLY 21 HA2 0.12 0.33 0.33 -0.51 4.01 4.29 1q71A4 GLY 21 HA3 0.14 0.17 0.21 -0.51 4.01 4.01