============================================================================= 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 3.976 -7.880 1.245 -99.200 -91.000 TYR 9 0.840 -8.818 2.423 -4.000 -99.200 -91.000 PHE 10 1.000 -1.017 5.116 -4.159 -99.200 -91.000 PHE 19 1.000 0.242 -0.775 2.041 -99.200 -91.000 TYR 20 0.840 -4.770 -4.089 -4.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q71A15 GLY 1 HA2 -0.09 -0.03 0.12 -0.51 4.01 3.49 1q71A15 GLY 1 HA3 -0.08 -0.03 0.17 -0.51 4.01 3.56 1q71A15 GLY 2 H -0.11 0.06 0.14 -0.55 8.43 7.97 1q71A15 GLY 2 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 1q71A15 GLY 2 HA3 -0.02 0.09 0.50 -0.51 4.01 4.07 1q71A15 ALA 3 H 0.02 0.33 0.09 -0.55 8.40 8.30 1q71A15 ALA 3 HA 0.28 0.03 0.71 -0.75 4.34 4.61 1q71A15 ALA 3 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 1q71A15 GLY 4 H -0.15 0.25 -0.08 -0.55 8.43 7.91 1q71A15 GLY 4 HA2 -0.37 0.11 0.26 -0.51 4.01 3.50 1q71A15 GLY 4 HA3 -0.20 -0.15 0.31 -0.51 4.01 3.46 1q71A15 HIS 5 H -0.19 0.48 0.16 -0.55 8.41 8.30 1q71A15 HIS 5 HA -0.24 0.23 0.94 -0.75 4.63 4.80 1q71A15 HIS 5 HB2 0.01 0.06 0.05 -0.04 3.26 3.34 1q71A15 HIS 5 HB3 -0.03 0.02 0.07 -0.04 3.20 3.21 1q71A15 HIS 5 HD2 -0.14 0.15 -0.18 -0.04 6.97 6.75 1q71A15 HIS 5 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 1q71A15 VAL 6 H 0.18 0.17 0.17 -0.55 8.24 8.22 1q71A15 VAL 6 HA 0.23 0.24 0.74 -0.75 4.13 4.59 1q71A15 VAL 6 HB 0.28 -0.19 0.18 -0.04 2.12 2.35 1q71A15 VAL 6 HG13 0.09 0.04 -0.03 -0.04 0.97 1.03 1q71A15 VAL 6 HG23 0.09 0.02 0.04 -0.04 0.95 1.06 1q71A15 PRO 7 HA -0.40 0.12 0.44 -0.51 4.44 4.09 1q71A15 PRO 7 HB2 -0.60 0.03 -0.15 -0.04 2.28 1.52 1q71A15 PRO 7 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 1q71A15 PRO 7 HG2 0.17 0.02 0.10 -0.04 2.03 2.28 1q71A15 PRO 7 HG3 0.23 0.05 0.09 -0.04 2.03 2.36 1q71A15 PRO 7 HD2 0.20 0.03 0.29 -0.04 3.68 4.15 1q71A15 PRO 7 HD3 0.30 0.32 0.27 -0.04 3.65 4.50 1q71A15 GLU 8 H -0.52 0.73 0.23 -0.55 8.60 8.49 1q71A15 GLU 8 HA -0.37 0.11 0.61 -0.75 4.29 3.89 1q71A15 GLU 8 HB2 -0.31 -0.11 -0.14 -0.04 2.09 1.49 1q71A15 GLU 8 HB3 -0.12 -0.01 -0.10 -0.04 1.99 1.72 1q71A15 GLU 8 HG2 -1.97 -0.09 -0.22 -0.04 2.34 0.02 1q71A15 GLU 8 HG3 -0.77 -0.29 -0.64 -0.04 2.34 0.60 1q71A15 TYR 9 H -0.25 0.18 0.11 -0.55 8.29 7.77 1q71A15 TYR 9 HA -0.19 0.21 0.87 -0.75 4.56 4.69 1q71A15 TYR 9 HB2 -0.17 -0.02 -0.02 -0.04 3.06 2.81 1q71A15 TYR 9 HB3 -0.07 0.03 -0.04 -0.04 2.98 2.85 1q71A15 TYR 9 HD2 -0.11 -0.01 -0.10 -0.04 7.15 6.89 1q71A15 TYR 9 HE2 -0.05 0.01 -0.06 -0.04 6.85 6.70 1q71A15 PHE 10 H 0.26 0.21 0.08 -0.55 8.34 8.34 1q71A15 PHE 10 HA -0.03 0.27 0.69 -0.75 4.62 4.79 1q71A15 PHE 10 HB2 -0.00 -0.03 -0.10 -0.04 3.15 2.98 1q71A15 PHE 10 HB3 -0.02 -0.10 -0.72 -0.04 3.06 2.19 1q71A15 PHE 10 HD2 -0.03 0.03 -0.16 -0.04 7.28 7.08 1q71A15 PHE 10 HE2 -0.03 0.04 -0.07 -0.04 7.38 7.28 1q71A15 PHE 10 HZ -0.01 0.03 -0.08 -0.04 7.32 7.21 1q71A15 VAL 11 H 0.08 0.72 0.29 -0.55 8.24 8.78 1q71A15 VAL 11 HA 0.07 0.11 0.73 -0.75 4.13 4.28 1q71A15 VAL 11 HB 0.01 0.04 0.00 -0.04 2.12 2.12 1q71A15 VAL 11 HG13 0.01 0.01 -0.03 -0.04 0.97 0.91 1q71A15 VAL 11 HG23 0.03 0.06 -0.39 -0.04 0.95 0.60 1q71A15 GLY 12 H 0.03 0.22 0.08 -0.55 8.43 8.21 1q71A15 GLY 12 HA2 0.02 0.07 0.42 -0.51 4.01 4.00 1q71A15 GLY 12 HA3 0.02 0.22 0.78 -0.51 4.01 4.53 1q71A15 ILE 13 H 0.04 0.21 -0.36 -0.55 8.25 7.60 1q71A15 ILE 13 HA 0.02 0.17 0.55 -0.75 4.18 4.16 1q71A15 ILE 13 HB 0.02 0.03 0.17 -0.04 1.89 2.07 1q71A15 ILE 13 HG12 0.03 -0.04 -0.13 -0.04 1.49 1.31 1q71A15 ILE 13 HG13 0.04 -0.01 -0.09 -0.04 1.21 1.11 1q71A15 ILE 13 HG23 0.01 0.04 -0.10 -0.04 0.93 0.85 1q71A15 ILE 13 HD13 0.02 0.01 -0.03 -0.04 0.88 0.85 1q71A15 GLY 14 H 0.05 0.07 -0.20 -0.55 8.43 7.80 1q71A15 GLY 14 HA2 0.04 0.02 0.15 -0.51 4.01 3.71 1q71A15 GLY 14 HA3 -0.03 0.14 0.38 -0.51 4.01 3.98 1q71A15 THR 15 H 0.11 -0.11 -0.34 -0.55 8.28 7.40 1q71A15 THR 15 HA 0.19 0.29 0.84 -0.75 4.39 4.96 1q71A15 THR 15 HB 0.07 0.05 -0.09 -0.04 4.32 4.31 1q71A15 THR 15 HG23 0.05 -0.04 0.01 -0.04 1.22 1.20 1q71A15 PRO 16 HA -0.41 0.27 0.60 -0.51 4.44 4.40 1q71A15 PRO 16 HB2 -0.93 0.03 0.05 -0.04 2.28 1.39 1q71A15 PRO 16 HB3 -0.89 0.01 -0.04 -0.04 2.02 1.05 1q71A15 PRO 16 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 1q71A15 PRO 16 HG3 0.09 0.06 0.08 -0.04 2.03 2.22 1q71A15 PRO 16 HD2 0.13 0.08 0.22 -0.04 3.68 4.07 1q71A15 PRO 16 HD3 0.37 0.24 0.22 -0.04 3.65 4.44 1q71A15 ILE 17 H -0.21 0.41 0.36 -0.55 8.25 8.25 1q71A15 ILE 17 HA -0.10 0.19 0.84 -0.75 4.18 4.35 1q71A15 ILE 17 HB -0.05 -0.01 0.21 -0.04 1.89 2.01 1q71A15 ILE 17 HG12 -0.09 0.03 -0.04 -0.04 1.49 1.34 1q71A15 ILE 17 HG13 -0.05 -0.04 0.04 -0.04 1.21 1.12 1q71A15 ILE 17 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.84 1q71A15 ILE 17 HD13 -0.06 -0.02 0.04 -0.04 0.88 0.81 1q71A15 SER 18 H -0.63 0.16 -0.46 -0.55 8.46 6.98 1q71A15 SER 18 HA -0.13 0.33 0.54 -0.75 4.49 4.48 1q71A15 SER 18 HB2 -0.16 -0.09 0.16 -0.04 3.95 3.82 1q71A15 SER 18 HB3 -0.13 0.21 0.16 -0.04 3.93 4.13 1q71A15 PHE 19 H 0.03 0.55 -0.29 -0.55 8.34 8.08 1q71A15 PHE 19 HA -0.15 0.16 0.78 -0.75 4.62 4.65 1q71A15 PHE 19 HB2 -0.06 -0.24 -0.39 -0.04 3.15 2.41 1q71A15 PHE 19 HB3 -0.01 -0.02 -0.44 -0.04 3.06 2.56 1q71A15 PHE 19 HD2 -0.02 -0.01 -0.52 -0.04 7.28 6.69 1q71A15 PHE 19 HE2 0.00 0.03 -0.09 -0.04 7.38 7.28 1q71A15 PHE 19 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 1q71A15 TYR 20 H 0.30 0.59 0.12 -0.55 8.29 8.75 1q71A15 TYR 20 HA 0.03 0.20 0.61 -0.75 4.56 4.65 1q71A15 TYR 20 HB2 0.03 -0.10 0.13 -0.04 3.06 3.08 1q71A15 TYR 20 HB3 0.01 0.00 -0.04 -0.04 2.98 2.91 1q71A15 TYR 20 HD2 0.01 0.05 -0.15 -0.04 7.15 7.02 1q71A15 TYR 20 HE2 -0.04 0.15 -0.09 -0.04 6.85 6.82 1q71A15 GLY 21 H 0.16 0.11 0.06 -0.55 8.43 8.22 1q71A15 GLY 21 HA2 -0.08 0.35 0.32 -0.51 4.01 4.09 1q71A15 GLY 21 HA3 0.00 0.17 0.22 -0.51 4.01 3.89