============================================================================= 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 3.773 -8.542 1.407 -99.200 -91.000 TYR 9 0.840 -8.985 2.250 -3.330 -99.200 -91.000 PHE 10 1.000 -0.733 4.891 -3.618 -99.200 -91.000 PHE 19 1.000 0.205 -0.536 2.612 -99.200 -91.000 TYR 20 0.840 -4.357 -4.359 -4.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q71A19 GLY 1 HA2 -0.03 -0.00 0.22 -0.51 4.01 3.69 1q71A19 GLY 1 HA3 0.04 -0.05 0.13 -0.51 4.01 3.62 1q71A19 GLY 2 H 0.02 0.24 0.11 -0.55 8.43 8.26 1q71A19 GLY 2 HA2 0.02 0.25 0.98 -0.51 4.01 4.76 1q71A19 GLY 2 HA3 0.06 -0.10 0.44 -0.51 4.01 3.89 1q71A19 ALA 3 H 0.08 0.12 0.06 -0.55 8.40 8.12 1q71A19 ALA 3 HA 0.37 0.13 0.78 -0.75 4.34 4.87 1q71A19 ALA 3 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 1q71A19 GLY 4 H 0.21 0.31 -0.70 -0.55 8.43 7.70 1q71A19 GLY 4 HA2 -0.00 0.11 0.38 -0.51 4.01 3.98 1q71A19 GLY 4 HA3 0.11 -0.14 0.15 -0.51 4.01 3.62 1q71A19 HIS 5 H 0.18 0.68 0.26 -0.55 8.41 8.98 1q71A19 HIS 5 HA -0.11 0.24 0.92 -0.75 4.63 4.93 1q71A19 HIS 5 HB2 0.05 -0.02 0.18 -0.04 3.26 3.43 1q71A19 HIS 5 HB3 0.01 -0.00 0.01 -0.04 3.20 3.18 1q71A19 HIS 5 HD2 -0.07 0.37 -0.18 -0.04 6.97 7.04 1q71A19 HIS 5 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 1q71A19 VAL 6 H 0.28 0.32 0.26 -0.55 8.24 8.55 1q71A19 VAL 6 HA 0.22 0.23 0.77 -0.75 4.13 4.60 1q71A19 VAL 6 HB 0.25 0.12 0.00 -0.04 2.12 2.45 1q71A19 VAL 6 HG13 0.14 0.01 0.00 -0.04 0.97 1.08 1q71A19 VAL 6 HG23 0.33 0.03 -0.06 -0.04 0.95 1.22 1q71A19 PRO 7 HA -0.44 0.26 0.57 -0.51 4.44 4.32 1q71A19 PRO 7 HB2 -0.92 0.01 -0.17 -0.04 2.28 1.16 1q71A19 PRO 7 HB3 -0.50 0.02 0.08 -0.04 2.02 1.58 1q71A19 PRO 7 HG2 0.19 0.01 0.06 -0.04 2.03 2.25 1q71A19 PRO 7 HG3 0.14 0.05 0.06 -0.04 2.03 2.24 1q71A19 PRO 7 HD2 0.19 0.04 0.26 -0.04 3.68 4.12 1q71A19 PRO 7 HD3 0.29 0.24 0.22 -0.04 3.65 4.36 1q71A19 GLU 8 H -0.59 0.68 0.02 -0.55 8.60 8.17 1q71A19 GLU 8 HA -0.72 0.11 0.62 -0.75 4.29 3.55 1q71A19 GLU 8 HB2 -0.21 -0.11 -0.00 -0.04 2.09 1.72 1q71A19 GLU 8 HB3 -0.17 -0.02 -0.06 -0.04 1.99 1.71 1q71A19 GLU 8 HG2 -1.84 -0.10 -0.22 -0.04 2.34 0.14 1q71A19 GLU 8 HG3 -0.56 -0.24 -0.45 -0.04 2.34 1.05 1q71A19 TYR 9 H -0.18 0.15 0.08 -0.55 8.29 7.80 1q71A19 TYR 9 HA 0.01 0.21 0.90 -0.75 4.56 4.92 1q71A19 TYR 9 HB2 -0.14 0.00 -0.01 -0.04 3.06 2.87 1q71A19 TYR 9 HB3 -0.04 0.05 -0.03 -0.04 2.98 2.92 1q71A19 TYR 9 HD2 -0.09 -0.01 -0.09 -0.04 7.15 6.92 1q71A19 TYR 9 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1q71A19 PHE 10 H 0.35 0.21 0.10 -0.55 8.34 8.45 1q71A19 PHE 10 HA -0.05 0.10 0.87 -0.75 4.62 4.78 1q71A19 PHE 10 HB2 -0.02 0.01 -0.08 -0.04 3.15 3.02 1q71A19 PHE 10 HB3 -0.02 -0.01 -0.23 -0.04 3.06 2.75 1q71A19 PHE 10 HD2 -0.05 -0.02 -0.19 -0.04 7.28 6.97 1q71A19 PHE 10 HE2 -0.04 0.08 -0.14 -0.04 7.38 7.23 1q71A19 PHE 10 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 1q71A19 VAL 11 H 0.08 0.92 0.24 -0.55 8.24 8.94 1q71A19 VAL 11 HA 0.05 0.11 0.54 -0.75 4.13 4.07 1q71A19 VAL 11 HB 0.04 -0.01 0.06 -0.04 2.12 2.16 1q71A19 VAL 11 HG13 0.02 -0.05 0.05 -0.04 0.97 0.94 1q71A19 VAL 11 HG23 -0.01 0.07 -0.01 -0.04 0.95 0.96 1q71A19 GLY 12 H 0.03 0.18 0.16 -0.55 8.43 8.26 1q71A19 GLY 12 HA2 0.03 0.11 0.37 -0.51 4.01 4.01 1q71A19 GLY 12 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 1q71A19 ILE 13 H 0.03 0.01 -0.52 -0.55 8.25 7.22 1q71A19 ILE 13 HA 0.02 0.16 0.52 -0.75 4.18 4.12 1q71A19 ILE 13 HB 0.02 0.02 0.01 -0.04 1.89 1.90 1q71A19 ILE 13 HG12 0.01 0.03 -0.06 -0.04 1.49 1.43 1q71A19 ILE 13 HG13 0.02 -0.12 -0.01 -0.04 1.21 1.05 1q71A19 ILE 13 HG23 0.02 0.01 0.05 -0.04 0.93 0.97 1q71A19 ILE 13 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1q71A19 GLY 14 H 0.04 0.27 -0.92 -0.55 8.43 7.27 1q71A19 GLY 14 HA2 0.04 0.01 0.22 -0.51 4.01 3.77 1q71A19 GLY 14 HA3 0.03 0.02 0.33 -0.51 4.01 3.88 1q71A19 THR 15 H 0.12 0.21 -0.15 -0.55 8.28 7.91 1q71A19 THR 15 HA 0.12 0.23 0.78 -0.75 4.39 4.77 1q71A19 THR 15 HB 0.04 -0.15 -0.05 -0.04 4.32 4.11 1q71A19 THR 15 HG23 0.04 0.05 -0.07 -0.04 1.22 1.20 1q71A19 PRO 16 HA -0.54 0.08 0.57 -0.51 4.44 4.04 1q71A19 PRO 16 HB2 -0.73 0.03 0.01 -0.04 2.28 1.55 1q71A19 PRO 16 HB3 -1.02 0.02 0.04 -0.04 2.02 1.02 1q71A19 PRO 16 HG2 0.06 0.04 0.11 -0.04 2.03 2.20 1q71A19 PRO 16 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1q71A19 PRO 16 HD2 0.09 0.13 0.23 -0.04 3.68 4.09 1q71A19 PRO 16 HD3 0.24 0.14 0.08 -0.04 3.65 4.08 1q71A19 ILE 17 H -0.36 0.60 0.36 -0.55 8.25 8.30 1q71A19 ILE 17 HA -0.17 0.20 0.86 -0.75 4.18 4.31 1q71A19 ILE 17 HB -0.08 0.00 -0.09 -0.04 1.89 1.68 1q71A19 ILE 17 HG12 -0.07 0.02 0.19 -0.04 1.49 1.58 1q71A19 ILE 17 HG13 -0.04 0.03 0.09 -0.04 1.21 1.24 1q71A19 ILE 17 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 1q71A19 ILE 17 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.80 1q71A19 SER 18 H -0.88 0.16 -0.02 -0.55 8.46 7.17 1q71A19 SER 18 HA -0.24 0.31 0.45 -0.75 4.49 4.25 1q71A19 SER 18 HB2 -0.17 0.18 0.02 -0.04 3.95 3.94 1q71A19 SER 18 HB3 -0.15 0.25 0.16 -0.04 3.93 4.14 1q71A19 PHE 19 H -0.01 0.80 0.05 -0.55 8.34 8.62 1q71A19 PHE 19 HA -0.21 0.18 0.65 -0.75 4.62 4.48 1q71A19 PHE 19 HB2 0.01 -0.13 -0.56 -0.04 3.15 2.43 1q71A19 PHE 19 HB3 0.02 0.02 -0.77 -0.04 3.06 2.29 1q71A19 PHE 19 HD2 -0.04 0.01 -0.31 -0.04 7.28 6.90 1q71A19 PHE 19 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.17 1q71A19 PHE 19 HZ -0.05 0.05 -0.11 -0.04 7.32 7.16 1q71A19 TYR 20 H 0.34 0.82 0.15 -0.55 8.29 9.05 1q71A19 TYR 20 HA 0.05 0.06 0.56 -0.75 4.56 4.47 1q71A19 TYR 20 HB2 0.03 -0.19 0.21 -0.04 3.06 3.06 1q71A19 TYR 20 HB3 0.04 0.12 -0.03 -0.04 2.98 3.07 1q71A19 TYR 20 HD2 0.05 -0.01 -0.15 -0.04 7.15 7.00 1q71A19 TYR 20 HE2 0.02 0.03 -0.12 -0.04 6.85 6.73 1q71A19 GLY 21 H -0.01 0.17 0.08 -0.55 8.43 8.12 1q71A19 GLY 21 HA2 -0.01 0.12 0.28 -0.51 4.01 3.89 1q71A19 GLY 21 HA3 -0.02 0.11 0.28 -0.51 4.01 3.88