============================================================================= 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 3.207 -8.316 1.440 -99.200 -91.000 TYR 9 0.840 -9.026 2.059 -3.263 -99.200 -91.000 PHE 10 1.000 -1.058 5.031 -4.053 -99.200 -91.000 PHE 19 1.000 0.313 -0.670 2.217 -99.200 -91.000 TYR 20 0.840 -4.586 -4.195 -4.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q71A9 GLY 1 HA2 -0.06 -0.02 0.14 -0.51 4.01 3.55 1q71A9 GLY 1 HA3 -0.04 -0.04 0.18 -0.51 4.01 3.60 1q71A9 GLY 2 H -0.09 0.08 0.20 -0.55 8.43 8.08 1q71A9 GLY 2 HA2 -0.02 0.02 0.40 -0.51 4.01 3.90 1q71A9 GLY 2 HA3 -0.01 0.06 0.57 -0.51 4.01 4.12 1q71A9 ALA 3 H 0.03 0.21 0.09 -0.55 8.40 8.19 1q71A9 ALA 3 HA 0.38 0.06 0.65 -0.75 4.34 4.68 1q71A9 ALA 3 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 1q71A9 GLY 4 H 0.11 0.18 -0.42 -0.55 8.43 7.75 1q71A9 GLY 4 HA2 -0.27 0.09 0.45 -0.51 4.01 3.77 1q71A9 GLY 4 HA3 -0.16 -0.06 -0.19 -0.51 4.01 3.09 1q71A9 HIS 5 H -0.19 0.54 -0.08 -0.55 8.41 8.13 1q71A9 HIS 5 HA -0.22 0.25 0.87 -0.75 4.63 4.78 1q71A9 HIS 5 HB2 0.01 -0.01 0.03 -0.04 3.26 3.26 1q71A9 HIS 5 HB3 -0.04 0.00 0.02 -0.04 3.20 3.14 1q71A9 HIS 5 HD2 0.00 -0.00 0.00 -0.04 6.97 6.93 1q71A9 HIS 5 HE1 -0.04 0.03 -0.07 -0.04 7.75 7.64 1q71A9 VAL 6 H 0.19 0.08 0.09 -0.55 8.24 8.04 1q71A9 VAL 6 HA 0.23 0.25 0.75 -0.75 4.13 4.60 1q71A9 VAL 6 HB 0.12 0.01 0.07 -0.04 2.12 2.28 1q71A9 VAL 6 HG13 0.14 -0.04 0.13 -0.04 0.97 1.15 1q71A9 VAL 6 HG23 0.12 0.06 -0.07 -0.04 0.95 1.03 1q71A9 PRO 7 HA -0.38 0.19 0.46 -0.51 4.44 4.20 1q71A9 PRO 7 HB2 -0.19 0.01 -0.04 -0.04 2.28 2.02 1q71A9 PRO 7 HB3 -0.64 0.02 0.03 -0.04 2.02 1.38 1q71A9 PRO 7 HG2 0.19 0.01 0.08 -0.04 2.03 2.28 1q71A9 PRO 7 HG3 0.25 0.09 0.07 -0.04 2.03 2.40 1q71A9 PRO 7 HD2 0.20 0.05 0.21 -0.04 3.68 4.10 1q71A9 PRO 7 HD3 0.29 0.32 0.34 -0.04 3.65 4.56 1q71A9 GLU 8 H -0.49 0.73 0.13 -0.55 8.60 8.43 1q71A9 GLU 8 HA -0.32 0.13 0.71 -0.75 4.29 4.06 1q71A9 GLU 8 HB2 -0.26 -0.14 -0.13 -0.04 2.09 1.52 1q71A9 GLU 8 HB3 -0.24 -0.00 -0.09 -0.04 1.99 1.62 1q71A9 GLU 8 HG2 -2.12 -0.09 -0.20 -0.04 2.34 -0.10 1q71A9 GLU 8 HG3 -0.70 -0.29 -0.61 -0.04 2.34 0.70 1q71A9 TYR 9 H -0.17 0.15 0.08 -0.55 8.29 7.80 1q71A9 TYR 9 HA -0.03 0.20 0.94 -0.75 4.56 4.91 1q71A9 TYR 9 HB2 -0.15 -0.01 0.00 -0.04 3.06 2.86 1q71A9 TYR 9 HB3 -0.05 0.05 -0.02 -0.04 2.98 2.92 1q71A9 TYR 9 HD2 -0.10 -0.00 -0.05 -0.04 7.15 6.95 1q71A9 TYR 9 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 1q71A9 PHE 10 H 0.35 0.20 0.11 -0.55 8.34 8.45 1q71A9 PHE 10 HA -0.04 0.20 0.72 -0.75 4.62 4.75 1q71A9 PHE 10 HB2 -0.01 -0.03 -0.10 -0.04 3.15 2.97 1q71A9 PHE 10 HB3 -0.01 -0.06 -0.57 -0.04 3.06 2.37 1q71A9 PHE 10 HD2 -0.03 0.10 -0.12 -0.04 7.28 7.19 1q71A9 PHE 10 HE2 -0.02 0.06 -0.08 -0.04 7.38 7.29 1q71A9 PHE 10 HZ 0.00 0.02 -0.08 -0.04 7.32 7.22 1q71A9 VAL 11 H 0.09 0.87 0.24 -0.55 8.24 8.90 1q71A9 VAL 11 HA 0.07 0.03 0.50 -0.75 4.13 3.98 1q71A9 VAL 11 HB 0.04 0.16 -0.22 -0.04 2.12 2.07 1q71A9 VAL 11 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 1q71A9 VAL 11 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 1q71A9 GLY 12 H 0.03 0.21 0.07 -0.55 8.43 8.20 1q71A9 GLY 12 HA2 0.02 0.07 0.42 -0.51 4.01 4.00 1q71A9 GLY 12 HA3 0.02 0.23 0.80 -0.51 4.01 4.55 1q71A9 ILE 13 H 0.04 0.19 -0.34 -0.55 8.25 7.59 1q71A9 ILE 13 HA 0.02 0.16 0.51 -0.75 4.18 4.12 1q71A9 ILE 13 HB 0.02 0.03 0.19 -0.04 1.89 2.09 1q71A9 ILE 13 HG12 0.03 -0.05 -0.18 -0.04 1.49 1.25 1q71A9 ILE 13 HG13 0.04 -0.01 -0.07 -0.04 1.21 1.13 1q71A9 ILE 13 HG23 0.02 0.08 -0.03 -0.04 0.93 0.95 1q71A9 ILE 13 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1q71A9 GLY 14 H 0.05 0.07 -0.16 -0.55 8.43 7.85 1q71A9 GLY 14 HA2 0.06 0.02 0.17 -0.51 4.01 3.75 1q71A9 GLY 14 HA3 0.01 0.16 0.43 -0.51 4.01 4.10 1q71A9 THR 15 H 0.09 -0.18 -0.42 -0.55 8.28 7.23 1q71A9 THR 15 HA 0.16 0.23 0.65 -0.75 4.39 4.68 1q71A9 THR 15 HB 0.04 0.10 -0.07 -0.04 4.32 4.36 1q71A9 THR 15 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 1q71A9 PRO 16 HA -0.50 0.16 0.57 -0.51 4.44 4.15 1q71A9 PRO 16 HB2 -0.85 0.04 0.04 -0.04 2.28 1.47 1q71A9 PRO 16 HB3 -1.14 0.01 -0.01 -0.04 2.02 0.84 1q71A9 PRO 16 HG2 -0.03 0.03 0.15 -0.04 2.03 2.14 1q71A9 PRO 16 HG3 0.03 0.05 0.10 -0.04 2.03 2.16 1q71A9 PRO 16 HD2 0.09 0.07 0.23 -0.04 3.68 4.03 1q71A9 PRO 16 HD3 0.29 0.26 0.26 -0.04 3.65 4.42 1q71A9 ILE 17 H -0.26 0.50 0.34 -0.55 8.25 8.29 1q71A9 ILE 17 HA -0.15 0.20 0.90 -0.75 4.18 4.38 1q71A9 ILE 17 HB -0.09 -0.02 0.14 -0.04 1.89 1.89 1q71A9 ILE 17 HG12 -0.06 0.10 -0.02 -0.04 1.49 1.47 1q71A9 ILE 17 HG13 -0.03 -0.05 -0.01 -0.04 1.21 1.08 1q71A9 ILE 17 HG23 -0.04 -0.01 0.11 -0.04 0.93 0.95 1q71A9 ILE 17 HD13 -0.02 0.03 -0.22 -0.04 0.88 0.63 1q71A9 SER 18 H -0.73 0.19 -0.29 -0.55 8.46 7.07 1q71A9 SER 18 HA -0.18 0.33 0.53 -0.75 4.49 4.42 1q71A9 SER 18 HB2 -0.14 -0.04 0.19 -0.04 3.95 3.91 1q71A9 SER 18 HB3 -0.14 0.24 0.25 -0.04 3.93 4.24 1q71A9 PHE 19 H 0.01 0.51 -0.20 -0.55 8.34 8.10 1q71A9 PHE 19 HA -0.13 0.14 0.68 -0.75 4.62 4.55 1q71A9 PHE 19 HB2 -0.05 -0.19 -0.52 -0.04 3.15 2.35 1q71A9 PHE 19 HB3 -0.00 -0.02 -0.77 -0.04 3.06 2.23 1q71A9 PHE 19 HD2 -0.03 -0.03 -0.45 -0.04 7.28 6.73 1q71A9 PHE 19 HE2 -0.02 0.00 -0.11 -0.04 7.38 7.21 1q71A9 PHE 19 HZ -0.02 0.02 -0.07 -0.04 7.32 7.22 1q71A9 TYR 20 H 0.29 0.74 0.08 -0.55 8.29 8.85 1q71A9 TYR 20 HA 0.02 0.21 0.52 -0.75 4.56 4.56 1q71A9 TYR 20 HB2 0.02 -0.02 0.23 -0.04 3.06 3.24 1q71A9 TYR 20 HB3 0.01 -0.02 0.16 -0.04 2.98 3.08 1q71A9 TYR 20 HD2 0.02 0.09 -0.10 -0.04 7.15 7.12 1q71A9 TYR 20 HE2 -0.03 0.13 -0.04 -0.04 6.85 6.87 1q71A9 GLY 21 H 0.17 0.15 0.09 -0.55 8.43 8.29 1q71A9 GLY 21 HA2 -0.07 0.31 0.66 -0.51 4.01 4.40 1q71A9 GLY 21 HA3 -0.01 0.12 0.20 -0.51 4.01 3.81