============================================================================= 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 3.022 -8.502 1.629 -99.200 -91.000 TYR 9 0.840 -8.801 2.274 -3.778 -99.200 -91.000 PHE 10 1.000 -0.809 4.983 -4.158 -99.200 -91.000 PHE 19 1.000 0.206 -0.319 2.307 -99.200 -91.000 TYR 20 0.840 -3.917 -4.433 -4.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q71A12 GLY 1 HA2 0.00 0.00 0.14 -0.51 4.01 3.64 1q71A12 GLY 1 HA3 0.09 -0.02 0.18 -0.51 4.01 3.75 1q71A12 GLY 2 H -0.03 0.11 0.21 -0.55 8.43 8.17 1q71A12 GLY 2 HA2 0.03 0.05 0.37 -0.51 4.01 3.94 1q71A12 GLY 2 HA3 0.06 0.03 0.58 -0.51 4.01 4.17 1q71A12 ALA 3 H 0.07 0.14 0.07 -0.55 8.40 8.14 1q71A12 ALA 3 HA 0.30 0.11 0.70 -0.75 4.34 4.69 1q71A12 ALA 3 HB3 0.04 0.03 0.06 -0.04 1.41 1.49 1q71A12 GLY 4 H 0.15 0.36 -0.70 -0.55 8.43 7.70 1q71A12 GLY 4 HA2 -0.02 0.15 0.33 -0.51 4.01 3.96 1q71A12 GLY 4 HA3 0.15 -0.28 -0.11 -0.51 4.01 3.26 1q71A12 HIS 5 H 0.25 0.32 -0.09 -0.55 8.41 8.35 1q71A12 HIS 5 HA -0.13 0.24 0.89 -0.75 4.63 4.88 1q71A12 HIS 5 HB2 0.05 0.12 0.12 -0.04 3.26 3.51 1q71A12 HIS 5 HB3 -0.00 -0.02 0.02 -0.04 3.20 3.15 1q71A12 HIS 5 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.85 1q71A12 HIS 5 HE1 0.00 -0.05 -0.08 -0.04 7.75 7.59 1q71A12 VAL 6 H 0.30 0.50 0.36 -0.55 8.24 8.85 1q71A12 VAL 6 HA 0.18 0.20 0.76 -0.75 4.13 4.51 1q71A12 VAL 6 HB 0.56 -0.07 0.11 -0.04 2.12 2.68 1q71A12 VAL 6 HG13 0.24 0.03 0.00 -0.04 0.97 1.20 1q71A12 VAL 6 HG23 0.18 -0.03 0.02 -0.04 0.95 1.08 1q71A12 PRO 7 HA -0.43 0.15 0.47 -0.51 4.44 4.12 1q71A12 PRO 7 HB2 -0.29 0.02 -0.02 -0.04 2.28 1.94 1q71A12 PRO 7 HB3 -0.62 0.01 0.04 -0.04 2.02 1.40 1q71A12 PRO 7 HG2 0.17 0.02 0.09 -0.04 2.03 2.27 1q71A12 PRO 7 HG3 0.26 0.07 0.09 -0.04 2.03 2.41 1q71A12 PRO 7 HD2 0.13 0.06 0.23 -0.04 3.68 4.05 1q71A12 PRO 7 HD3 0.19 0.29 0.35 -0.04 3.65 4.44 1q71A12 GLU 8 H -0.67 0.72 0.18 -0.55 8.60 8.29 1q71A12 GLU 8 HA -0.67 0.13 0.67 -0.75 4.29 3.67 1q71A12 GLU 8 HB2 -0.23 -0.16 -0.03 -0.04 2.09 1.63 1q71A12 GLU 8 HB3 -0.04 -0.00 -0.07 -0.04 1.99 1.84 1q71A12 GLU 8 HG2 -1.07 -0.06 -0.22 -0.04 2.34 0.94 1q71A12 GLU 8 HG3 -0.55 -0.26 -0.44 -0.04 2.34 1.05 1q71A12 TYR 9 H -0.22 0.15 0.10 -0.55 8.29 7.77 1q71A12 TYR 9 HA -0.09 0.22 0.93 -0.75 4.56 4.87 1q71A12 TYR 9 HB2 -0.15 -0.02 0.00 -0.04 3.06 2.85 1q71A12 TYR 9 HB3 -0.05 0.04 -0.04 -0.04 2.98 2.89 1q71A12 TYR 9 HD2 -0.07 -0.01 -0.07 -0.04 7.15 6.96 1q71A12 TYR 9 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1q71A12 PHE 10 H 0.33 0.21 0.09 -0.55 8.34 8.43 1q71A12 PHE 10 HA -0.06 0.20 0.66 -0.75 4.62 4.67 1q71A12 PHE 10 HB2 -0.02 -0.03 -0.08 -0.04 3.15 2.98 1q71A12 PHE 10 HB3 -0.03 0.01 -0.66 -0.04 3.06 2.34 1q71A12 PHE 10 HD2 -0.05 0.06 -0.07 -0.04 7.28 7.18 1q71A12 PHE 10 HE2 -0.06 0.05 -0.07 -0.04 7.38 7.27 1q71A12 PHE 10 HZ -0.04 0.02 -0.07 -0.04 7.32 7.19 1q71A12 VAL 11 H 0.07 0.85 0.27 -0.55 8.24 8.88 1q71A12 VAL 11 HA 0.06 0.12 0.60 -0.75 4.13 4.16 1q71A12 VAL 11 HB 0.01 -0.12 0.15 -0.04 2.12 2.12 1q71A12 VAL 11 HG13 0.04 0.12 -0.11 -0.04 0.97 0.98 1q71A12 VAL 11 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.78 1q71A12 GLY 12 H 0.02 0.21 0.11 -0.55 8.43 8.22 1q71A12 GLY 12 HA2 0.01 0.06 0.43 -0.51 4.01 4.00 1q71A12 GLY 12 HA3 0.01 0.15 0.49 -0.51 4.01 4.16 1q71A12 ILE 13 H 0.04 0.50 -0.41 -0.55 8.25 7.82 1q71A12 ILE 13 HA 0.02 0.09 0.32 -0.75 4.18 3.86 1q71A12 ILE 13 HB 0.02 0.18 -0.09 -0.04 1.89 1.96 1q71A12 ILE 13 HG12 0.01 -0.00 0.15 -0.04 1.49 1.61 1q71A12 ILE 13 HG13 0.01 0.01 0.10 -0.04 1.21 1.29 1q71A12 ILE 13 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.83 1q71A12 ILE 13 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 1q71A12 GLY 14 H 0.05 0.03 -0.18 -0.55 8.43 7.79 1q71A12 GLY 14 HA2 0.06 0.01 0.16 -0.51 4.01 3.74 1q71A12 GLY 14 HA3 0.01 0.15 0.47 -0.51 4.01 4.13 1q71A12 THR 15 H 0.09 0.05 -0.18 -0.55 8.28 7.69 1q71A12 THR 15 HA 0.18 0.25 0.82 -0.75 4.39 4.88 1q71A12 THR 15 HB 0.06 0.02 -0.04 -0.04 4.32 4.32 1q71A12 THR 15 HG23 0.03 -0.03 0.04 -0.04 1.22 1.23 1q71A12 PRO 16 HA -0.51 0.20 0.56 -0.51 4.44 4.19 1q71A12 PRO 16 HB2 -0.96 0.03 0.04 -0.04 2.28 1.35 1q71A12 PRO 16 HB3 -1.14 0.01 -0.02 -0.04 2.02 0.84 1q71A12 PRO 16 HG2 0.06 0.03 0.15 -0.04 2.03 2.22 1q71A12 PRO 16 HG3 0.05 0.06 0.10 -0.04 2.03 2.19 1q71A12 PRO 16 HD2 0.11 0.08 0.24 -0.04 3.68 4.07 1q71A12 PRO 16 HD3 0.35 0.23 0.23 -0.04 3.65 4.42 1q71A12 ILE 17 H -0.29 0.49 0.34 -0.55 8.25 8.25 1q71A12 ILE 17 HA -0.16 0.21 0.89 -0.75 4.18 4.36 1q71A12 ILE 17 HB -0.10 -0.02 0.15 -0.04 1.89 1.88 1q71A12 ILE 17 HG12 -0.07 0.10 -0.05 -0.04 1.49 1.43 1q71A12 ILE 17 HG13 -0.04 -0.07 -0.06 -0.04 1.21 1.00 1q71A12 ILE 17 HG23 -0.05 -0.01 0.09 -0.04 0.93 0.93 1q71A12 ILE 17 HD13 -0.02 0.04 -0.22 -0.04 0.88 0.64 1q71A12 SER 18 H -0.87 0.19 -0.31 -0.55 8.46 6.93 1q71A12 SER 18 HA -0.21 0.36 0.54 -0.75 4.49 4.43 1q71A12 SER 18 HB2 -0.13 -0.01 0.19 -0.04 3.95 3.96 1q71A12 SER 18 HB3 -0.14 0.23 0.27 -0.04 3.93 4.25 1q71A12 PHE 19 H -0.01 0.51 -0.14 -0.55 8.34 8.14 1q71A12 PHE 19 HA -0.34 0.23 0.65 -0.75 4.62 4.40 1q71A12 PHE 19 HB2 -0.09 -0.14 -0.60 -0.04 3.15 2.28 1q71A12 PHE 19 HB3 -0.10 0.04 -0.74 -0.04 3.06 2.21 1q71A12 PHE 19 HD2 -0.11 -0.00 -0.33 -0.04 7.28 6.80 1q71A12 PHE 19 HE2 -0.08 0.01 -0.09 -0.04 7.38 7.18 1q71A12 PHE 19 HZ -0.06 0.05 -0.04 -0.04 7.32 7.23 1q71A12 TYR 20 H 0.06 0.85 0.21 -0.55 8.29 8.87 1q71A12 TYR 20 HA 0.09 0.08 0.70 -0.75 4.56 4.67 1q71A12 TYR 20 HB2 0.05 -0.08 0.08 -0.04 3.06 3.07 1q71A12 TYR 20 HB3 0.05 0.14 -0.12 -0.04 2.98 3.02 1q71A12 TYR 20 HD2 0.05 -0.08 -0.13 -0.04 7.15 6.96 1q71A12 TYR 20 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.70 1q71A12 GLY 21 H 0.21 0.23 0.08 -0.55 8.43 8.40 1q71A12 GLY 21 HA2 0.10 0.12 0.23 -0.51 4.01 3.95 1q71A12 GLY 21 HA3 0.13 0.15 0.28 -0.51 4.01 4.07