============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 16 0.840 3.334 -6.843 3.807 -99.200 -91.000 PHE 27 1.000 1.694 -4.047 -0.319 -99.200 -91.000 PHE 33 1.000 -1.028 -0.444 -3.150 -99.200 -91.000 HIS 36 0.900 -11.276 3.724 -1.186 -99.200 -91.000 TRP 43 1.040 -1.306 -1.177 10.125 -99.200 -91.000 TRP6 43 1.020 -0.558 -3.049 8.899 -99.200 -91.000 TRP 45 1.040 -10.590 -0.949 3.406 -99.200 -91.000 TRP6 45 1.020 -10.820 -3.029 4.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqiA9 GLY 1 HA2 -0.02 -0.02 0.12 -0.51 4.01 3.58 2gqiA9 GLY 1 HA3 -0.01 -0.06 0.14 -0.51 4.01 3.57 2gqiA9 SER 2 H -0.00 0.13 -0.02 -0.55 8.46 8.02 2gqiA9 SER 2 HA 0.00 0.18 0.91 -0.75 4.49 4.83 2gqiA9 SER 2 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2gqiA9 SER 2 HB3 0.01 0.08 -0.03 -0.04 3.93 3.96 2gqiA9 SER 3 H 0.00 0.17 0.02 -0.55 8.46 8.11 2gqiA9 SER 3 HA 0.00 -0.05 0.41 -0.75 4.49 4.10 2gqiA9 SER 3 HB2 0.00 -0.00 0.05 -0.04 3.95 3.95 2gqiA9 SER 3 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 2gqiA9 GLY 4 H 0.01 0.06 0.24 -0.55 8.43 8.18 2gqiA9 GLY 4 HA2 0.01 -0.05 0.45 -0.51 4.01 3.90 2gqiA9 GLY 4 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 2gqiA9 SER 5 H 0.02 0.17 0.15 -0.55 8.46 8.25 2gqiA9 SER 5 HA 0.02 0.14 0.85 -0.75 4.49 4.75 2gqiA9 SER 5 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 2gqiA9 SER 5 HB3 0.05 0.00 -0.03 -0.04 3.93 3.91 2gqiA9 SER 6 H 0.02 0.07 0.12 -0.55 8.46 8.13 2gqiA9 SER 6 HA 0.02 0.21 0.88 -0.75 4.49 4.84 2gqiA9 SER 6 HB2 0.01 0.07 -0.04 -0.04 3.95 3.95 2gqiA9 SER 6 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 2gqiA9 GLY 7 H 0.03 -0.06 0.08 -0.55 8.43 7.93 2gqiA9 GLY 7 HA2 0.02 0.16 0.39 -0.51 4.01 4.07 2gqiA9 GLY 7 HA3 0.03 0.20 0.73 -0.51 4.01 4.45 2gqiA9 ARG 8 H 0.00 0.17 0.15 -0.55 8.46 8.23 2gqiA9 ARG 8 HA -0.01 0.12 0.61 -0.75 4.34 4.31 2gqiA9 ARG 8 HB2 -0.00 -0.00 0.06 -0.04 1.90 1.91 2gqiA9 ARG 8 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.81 2gqiA9 ARG 8 HG2 -0.01 0.09 -0.36 -0.04 1.67 1.35 2gqiA9 ARG 8 HG3 -0.01 0.00 0.01 -0.04 1.67 1.64 2gqiA9 ARG 8 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.01 2gqiA9 ARG 8 HD3 -0.02 -0.01 -0.18 -0.04 3.22 2.97 2gqiA9 ARG 9 H -0.01 0.17 0.21 -0.55 8.46 8.28 2gqiA9 ARG 9 HA -0.01 0.18 1.05 -0.75 4.34 4.80 2gqiA9 ARG 9 HB2 -0.02 0.05 0.05 -0.04 1.90 1.94 2gqiA9 ARG 9 HB3 -0.02 0.04 0.16 -0.04 1.80 1.94 2gqiA9 ARG 9 HG2 -0.03 -0.03 -0.11 -0.04 1.67 1.47 2gqiA9 ARG 9 HG3 -0.03 0.08 0.22 -0.04 1.67 1.90 2gqiA9 ARG 9 HD2 -0.05 -0.07 0.02 -0.04 3.22 3.09 2gqiA9 ARG 9 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 2gqiA9 VAL 10 H 0.04 0.33 0.25 -0.55 8.24 8.31 2gqiA9 VAL 10 HA 0.01 0.17 0.83 -0.75 4.13 4.39 2gqiA9 VAL 10 HB 0.00 -0.04 -0.08 -0.04 2.12 1.96 2gqiA9 VAL 10 HG13 -0.02 0.05 -0.37 -0.04 0.97 0.59 2gqiA9 VAL 10 HG23 0.05 -0.02 -0.23 -0.04 0.95 0.72 2gqiA9 ARG 11 H 0.04 0.34 0.24 -0.55 8.46 8.53 2gqiA9 ARG 11 HA 0.01 0.31 0.85 -0.75 4.34 4.76 2gqiA9 ARG 11 HB2 -0.06 0.04 -0.15 -0.04 1.90 1.69 2gqiA9 ARG 11 HB3 -0.01 0.03 -0.07 -0.04 1.80 1.72 2gqiA9 ARG 11 HG2 0.02 -0.04 -0.62 -0.04 1.67 0.99 2gqiA9 ARG 11 HG3 -0.05 0.02 -0.34 -0.04 1.67 1.26 2gqiA9 ARG 11 HD2 -0.03 0.07 -0.08 -0.04 3.22 3.14 2gqiA9 ARG 11 HD3 -0.01 -0.03 -0.13 -0.04 3.22 3.01 2gqiA9 ALA 12 H 0.16 0.67 0.19 -0.55 8.40 8.87 2gqiA9 ALA 12 HA 0.06 0.15 0.65 -0.75 4.34 4.45 2gqiA9 ALA 12 HB3 0.28 0.03 0.01 -0.04 1.41 1.68 2gqiA9 ILE 13 H 0.04 0.51 0.40 -0.55 8.25 8.65 2gqiA9 ILE 13 HA 0.04 0.03 0.46 -0.75 4.18 3.95 2gqiA9 ILE 13 HB 0.02 -0.02 0.08 -0.04 1.89 1.92 2gqiA9 ILE 13 HG12 0.00 0.07 -0.20 -0.04 1.49 1.32 2gqiA9 ILE 13 HG13 0.03 0.02 -0.07 -0.04 1.21 1.15 2gqiA9 ILE 13 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.84 2gqiA9 ILE 13 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 2gqiA9 LEU 14 H 0.13 0.18 -0.26 -0.55 8.37 7.87 2gqiA9 LEU 14 HA 0.07 0.12 0.63 -0.75 4.35 4.42 2gqiA9 LEU 14 HB2 0.07 -0.04 -0.06 -0.04 1.64 1.57 2gqiA9 LEU 14 HB3 0.07 0.09 0.01 -0.04 1.64 1.78 2gqiA9 LEU 14 HG 0.04 0.12 -0.29 -0.04 1.64 1.47 2gqiA9 LEU 14 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 2gqiA9 LEU 14 HD23 0.03 -0.01 0.13 -0.04 0.89 1.00 2gqiA9 PRO 15 HA 0.10 0.09 0.52 -0.51 4.44 4.63 2gqiA9 PRO 15 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2gqiA9 PRO 15 HB3 0.03 -0.07 0.18 -0.04 2.02 2.12 2gqiA9 PRO 15 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 2gqiA9 PRO 15 HG3 0.02 0.04 0.11 -0.04 2.03 2.17 2gqiA9 PRO 15 HD2 0.05 0.14 0.24 -0.04 3.68 4.07 2gqiA9 PRO 15 HD3 0.05 0.11 0.20 -0.04 3.65 3.97 2gqiA9 TYR 16 H -0.15 0.49 0.33 -0.55 8.29 8.41 2gqiA9 TYR 16 HA -0.15 0.15 0.83 -0.75 4.56 4.63 2gqiA9 TYR 16 HB2 -0.10 0.09 -0.14 -0.04 3.06 2.87 2gqiA9 TYR 16 HB3 -1.34 -0.06 0.07 -0.04 2.98 1.61 2gqiA9 TYR 16 HD2 -0.40 0.01 -0.08 -0.04 7.15 6.64 2gqiA9 TYR 16 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.72 2gqiA9 THR 17 H -0.70 0.20 0.11 -0.55 8.28 7.34 2gqiA9 THR 17 HA -0.34 0.06 0.90 -0.75 4.39 4.26 2gqiA9 THR 17 HB -0.31 0.00 0.15 -0.04 4.32 4.12 2gqiA9 THR 17 HG23 -0.16 0.06 -0.06 -0.04 1.22 1.02 2gqiA9 LYS 18 H -0.24 0.05 0.05 -0.55 8.42 7.73 2gqiA9 LYS 18 HA -0.01 0.05 0.20 -0.75 4.32 3.81 2gqiA9 LYS 18 HB2 0.04 0.11 -0.34 -0.04 1.87 1.64 2gqiA9 LYS 18 HB3 -0.00 -0.11 -0.61 -0.04 1.79 1.03 2gqiA9 LYS 18 HG2 -0.06 -0.09 -0.06 -0.04 1.46 1.21 2gqiA9 LYS 18 HG3 -0.04 0.02 -0.50 -0.04 1.46 0.89 2gqiA9 LYS 18 HD2 0.01 -0.07 0.09 -0.04 1.69 1.68 2gqiA9 LYS 18 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2gqiA9 LYS 18 HE2 -0.01 -0.14 -0.15 -0.04 2.99 2.64 2gqiA9 LYS 18 HE3 0.01 0.10 0.01 -0.04 2.99 3.06 2gqiA9 VAL 19 H 0.04 0.05 0.07 -0.55 8.24 7.85 2gqiA9 VAL 19 HA -0.04 0.24 0.83 -0.75 4.13 4.42 2gqiA9 VAL 19 HB 0.03 -0.12 0.04 -0.04 2.12 2.03 2gqiA9 VAL 19 HG13 0.00 0.06 -0.10 -0.04 0.97 0.89 2gqiA9 VAL 19 HG23 0.05 0.02 -0.09 -0.04 0.95 0.90 2gqiA9 PRO 20 HA -0.01 0.03 0.46 -0.51 4.44 4.41 2gqiA9 PRO 20 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2gqiA9 PRO 20 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2gqiA9 PRO 20 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 2gqiA9 PRO 20 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2gqiA9 PRO 20 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 2gqiA9 PRO 20 HD3 -0.03 0.22 0.19 -0.04 3.65 3.98 2gqiA9 ASP 21 H -0.00 0.14 0.22 -0.55 8.40 8.21 2gqiA9 ASP 21 HA 0.00 0.01 0.34 -0.75 4.63 4.23 2gqiA9 ASP 21 HB2 -0.00 -0.07 -0.30 -0.04 2.71 2.30 2gqiA9 ASP 21 HB3 -0.00 0.15 0.32 -0.04 2.70 3.12 2gqiA9 THR 22 H -0.00 0.19 0.04 -0.55 8.28 7.96 2gqiA9 THR 22 HA -0.01 0.18 0.79 -0.75 4.39 4.59 2gqiA9 THR 22 HB -0.03 -0.08 0.07 -0.04 4.32 4.24 2gqiA9 THR 22 HG23 -0.01 0.08 -0.54 -0.04 1.22 0.72 2gqiA9 ASP 23 H -0.02 0.16 0.09 -0.55 8.40 8.09 2gqiA9 ASP 23 HA 0.02 0.23 0.65 -0.75 4.63 4.76 2gqiA9 ASP 23 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 2gqiA9 ASP 23 HB3 0.11 0.01 0.18 -0.04 2.70 2.96 2gqiA9 GLU 24 H -0.00 0.15 -0.73 -0.55 8.60 7.47 2gqiA9 GLU 24 HA 0.02 -0.11 0.96 -0.75 4.29 4.40 2gqiA9 GLU 24 HB2 0.10 -0.12 0.07 -0.04 2.09 2.11 2gqiA9 GLU 24 HB3 0.23 0.16 0.12 -0.04 1.99 2.46 2gqiA9 GLU 24 HG2 -0.06 0.03 -0.07 -0.04 2.34 2.20 2gqiA9 GLU 24 HG3 -0.04 -0.16 -0.10 -0.04 2.34 1.99 2gqiA9 ILE 25 H 0.10 0.20 0.22 -0.55 8.25 8.23 2gqiA9 ILE 25 HA 0.04 0.22 0.91 -0.75 4.18 4.60 2gqiA9 ILE 25 HB 0.10 0.04 0.01 -0.04 1.89 2.00 2gqiA9 ILE 25 HG12 -0.07 -0.10 -0.16 -0.04 1.49 1.13 2gqiA9 ILE 25 HG13 0.17 0.02 -0.14 -0.04 1.21 1.21 2gqiA9 ILE 25 HG23 -0.04 0.04 -0.29 -0.04 0.93 0.59 2gqiA9 ILE 25 HD13 0.05 0.01 -0.22 -0.04 0.88 0.68 2gqiA9 SER 26 H 0.06 0.15 0.17 -0.55 8.46 8.29 2gqiA9 SER 26 HA -0.20 0.23 0.87 -0.75 4.49 4.64 2gqiA9 SER 26 HB2 -0.07 -0.06 0.13 -0.04 3.95 3.91 2gqiA9 SER 26 HB3 -0.03 0.00 0.05 -0.04 3.93 3.92 2gqiA9 PHE 27 H -0.52 0.47 0.34 -0.55 8.34 8.08 2gqiA9 PHE 27 HA 0.14 0.08 0.68 -0.75 4.62 4.77 2gqiA9 PHE 27 HB2 0.40 0.06 0.06 -0.04 3.15 3.62 2gqiA9 PHE 27 HB3 0.41 0.03 -0.06 -0.04 3.06 3.41 2gqiA9 PHE 27 HD2 0.10 0.05 -0.37 -0.04 7.28 7.02 2gqiA9 PHE 27 HE2 -0.06 0.09 -0.06 -0.04 7.38 7.31 2gqiA9 PHE 27 HZ -0.47 -0.08 -0.03 -0.04 7.32 6.71 2gqiA9 LEU 28 H 0.25 0.11 0.19 -0.55 8.37 8.37 2gqiA9 LEU 28 HA 0.11 0.17 0.95 -0.75 4.35 4.83 2gqiA9 LEU 28 HB2 0.07 -0.01 0.01 -0.04 1.64 1.67 2gqiA9 LEU 28 HB3 0.06 0.05 0.08 -0.04 1.64 1.79 2gqiA9 LEU 28 HG 0.03 0.05 -0.04 -0.04 1.64 1.64 2gqiA9 LEU 28 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 2gqiA9 LEU 28 HD23 0.06 0.02 -0.34 -0.04 0.89 0.59 2gqiA9 LYS 29 H 0.08 0.12 0.06 -0.55 8.42 8.12 2gqiA9 LYS 29 HA 0.11 0.27 0.25 -0.75 4.32 4.20 2gqiA9 LYS 29 HB2 0.06 -0.04 0.05 -0.04 1.87 1.90 2gqiA9 LYS 29 HB3 0.04 -0.03 0.13 -0.04 1.79 1.88 2gqiA9 LYS 29 HG2 0.03 -0.02 -0.17 -0.04 1.46 1.27 2gqiA9 LYS 29 HG3 0.05 0.18 -0.27 -0.04 1.46 1.38 2gqiA9 LYS 29 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 2gqiA9 LYS 29 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 2gqiA9 LYS 29 HE2 0.03 0.30 0.11 -0.04 2.99 3.39 2gqiA9 LYS 29 HE3 0.02 -0.05 0.06 -0.04 2.99 2.97 2gqiA9 GLY 30 H 0.06 0.74 0.36 -0.55 8.43 9.05 2gqiA9 GLY 30 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 2gqiA9 GLY 30 HA3 -0.00 0.17 0.83 -0.51 4.01 4.50 2gqiA9 ASP 31 H 0.04 0.57 0.05 -0.55 8.40 8.50 2gqiA9 ASP 31 HA -0.18 0.01 0.52 -0.75 4.63 4.22 2gqiA9 ASP 31 HB2 0.18 0.21 0.29 -0.04 2.71 3.35 2gqiA9 ASP 31 HB3 -0.30 0.03 0.08 -0.04 2.70 2.47 2gqiA9 MET 32 H -0.41 0.04 0.29 -0.55 8.47 7.85 2gqiA9 MET 32 HA -0.49 0.32 0.93 -0.75 4.52 4.52 2gqiA9 MET 32 HB2 -0.23 -0.08 0.18 -0.04 2.15 1.98 2gqiA9 MET 32 HB3 -0.20 0.03 0.14 -0.04 2.03 1.96 2gqiA9 MET 32 HG2 -0.12 0.05 0.05 -0.04 2.63 2.57 2gqiA9 MET 32 HG3 -0.16 0.07 -0.03 -0.04 2.56 2.39 2gqiA9 MET 32 HE3 -0.05 0.00 -0.02 -0.04 2.10 1.99 2gqiA9 PHE 33 H -0.16 0.47 0.33 -0.55 8.34 8.44 2gqiA9 PHE 33 HA -0.07 0.13 0.47 -0.75 4.62 4.39 2gqiA9 PHE 33 HB2 -0.13 -0.02 -0.20 -0.04 3.15 2.75 2gqiA9 PHE 33 HB3 -0.12 -0.12 -0.12 -0.04 3.06 2.65 2gqiA9 PHE 33 HD2 -0.14 -0.07 -0.32 -0.04 7.28 6.71 2gqiA9 PHE 33 HE2 -0.14 -0.07 -0.15 -0.04 7.38 6.99 2gqiA9 PHE 33 HZ -0.23 -0.04 -0.09 -0.04 7.32 6.92 2gqiA9 ILE 34 H 0.04 -0.00 0.04 -0.55 8.25 7.77 2gqiA9 ILE 34 HA -0.09 0.28 0.95 -0.75 4.18 4.57 2gqiA9 ILE 34 HB -0.38 -0.05 0.19 -0.04 1.89 1.61 2gqiA9 ILE 34 HG12 0.01 0.06 -0.05 -0.04 1.49 1.47 2gqiA9 ILE 34 HG13 -0.03 -0.01 -0.34 -0.04 1.21 0.79 2gqiA9 ILE 34 HG23 -0.15 0.04 -0.13 -0.04 0.93 0.65 2gqiA9 ILE 34 HD13 0.04 -0.09 0.04 -0.04 0.88 0.83 2gqiA9 VAL 35 H -0.06 0.41 0.04 -0.55 8.24 8.08 2gqiA9 VAL 35 HA -0.02 -0.06 0.18 -0.75 4.13 3.47 2gqiA9 VAL 35 HB -0.02 0.01 0.17 -0.04 2.12 2.24 2gqiA9 VAL 35 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 2gqiA9 VAL 35 HG23 -0.02 -0.06 -0.21 -0.04 0.95 0.62 2gqiA9 HIS 36 H 0.11 0.36 0.36 -0.55 8.41 8.70 2gqiA9 HIS 36 HA 0.09 0.10 0.70 -0.75 4.63 4.77 2gqiA9 HIS 36 HB2 0.33 0.17 0.28 -0.04 3.26 4.00 2gqiA9 HIS 36 HB3 0.13 -0.06 0.04 -0.04 3.20 3.26 2gqiA9 HIS 36 HD2 0.25 -0.07 -0.03 -0.04 6.97 7.08 2gqiA9 HIS 36 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.71 2gqiA9 ASN 37 H 0.30 0.28 0.22 -0.55 8.53 8.78 2gqiA9 ASN 37 HA 0.10 0.25 0.95 -0.75 4.76 5.30 2gqiA9 ASN 37 HB2 0.09 0.06 0.01 -0.04 2.88 3.00 2gqiA9 ASN 37 HB3 0.20 -0.18 0.08 -0.04 2.79 2.84 2gqiA9 ASN 37 HD21 0.04 -0.09 -0.08 -0.04 7.03 6.86 2gqiA9 ASN 37 HD22 -0.00 0.06 -0.07 -0.04 7.74 7.68 2gqiA9 GLU 38 H 0.07 0.25 0.09 -0.55 8.60 8.46 2gqiA9 GLU 38 HA 0.08 0.14 1.05 -0.75 4.29 4.80 2gqiA9 GLU 38 HB2 0.04 0.01 0.18 -0.04 2.09 2.28 2gqiA9 GLU 38 HB3 0.04 0.09 0.05 -0.04 1.99 2.13 2gqiA9 GLU 38 HG2 0.03 0.01 -0.12 -0.04 2.34 2.22 2gqiA9 GLU 38 HG3 0.05 -0.06 -0.36 -0.04 2.34 1.93 2gqiA9 LEU 39 H 0.13 0.37 0.24 -0.55 8.37 8.56 2gqiA9 LEU 39 HA 0.08 0.13 0.53 -0.75 4.35 4.33 2gqiA9 LEU 39 HB2 0.22 0.03 0.08 -0.04 1.64 1.93 2gqiA9 LEU 39 HB3 0.13 -0.18 0.15 -0.04 1.64 1.71 2gqiA9 LEU 39 HG 0.14 0.00 -0.06 -0.04 1.64 1.67 2gqiA9 LEU 39 HD13 0.07 0.02 -0.05 -0.04 0.93 0.92 2gqiA9 LEU 39 HD23 0.21 0.06 -0.29 -0.04 0.89 0.82 2gqiA9 GLU 40 H 0.08 0.07 0.21 -0.55 8.60 8.41 2gqiA9 GLU 40 HA 0.05 0.28 0.82 -0.75 4.29 4.69 2gqiA9 GLU 40 HB2 0.05 -0.05 0.13 -0.04 2.09 2.18 2gqiA9 GLU 40 HB3 0.04 0.06 0.04 -0.04 1.99 2.09 2gqiA9 GLU 40 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2gqiA9 GLU 40 HG3 0.03 0.10 -0.05 -0.04 2.34 2.38 2gqiA9 ASP 41 H 0.11 0.01 0.13 -0.55 8.40 8.10 2gqiA9 ASP 41 HA 0.12 0.11 0.35 -0.75 4.63 4.45 2gqiA9 ASP 41 HB2 0.33 -0.05 -0.06 -0.04 2.71 2.89 2gqiA9 ASP 41 HB3 0.19 0.08 0.06 -0.04 2.70 2.98 2gqiA9 GLY 42 H 0.21 -0.17 -0.76 -0.55 8.43 7.16 2gqiA9 GLY 42 HA2 -0.01 0.11 0.16 -0.51 4.01 3.77 2gqiA9 GLY 42 HA3 -0.05 0.21 0.92 -0.51 4.01 4.58 2gqiA9 TRP 43 H 0.30 -0.06 -0.01 -0.55 7.97 7.65 2gqiA9 TRP 43 HA -0.04 0.37 0.96 -0.75 4.62 5.15 2gqiA9 TRP 43 HB2 0.03 -0.08 -0.07 -0.04 3.23 3.07 2gqiA9 TRP 43 HB3 -0.00 -0.07 0.07 -0.04 3.23 3.18 2gqiA9 TRP 43 HD1 0.01 -0.20 -0.58 -0.04 7.22 6.41 2gqiA9 TRP 43 HE1 0.00 0.07 -0.22 -0.04 10.20 10.02 2gqiA9 TRP 43 HE3 -0.05 -0.12 -0.41 -0.04 7.59 6.97 2gqiA9 TRP 43 HZ2 0.01 0.04 -0.10 -0.04 7.44 7.35 2gqiA9 TRP 43 HZ3 -0.05 0.10 -0.28 -0.04 7.13 6.87 2gqiA9 TRP 43 HH2 0.02 0.04 -0.10 -0.04 7.19 7.10 2gqiA9 MET 44 H 0.21 0.31 0.23 -0.55 8.47 8.68 2gqiA9 MET 44 HA 0.17 0.10 0.87 -0.75 4.52 4.90 2gqiA9 MET 44 HB2 -0.01 -0.08 -0.02 -0.04 2.15 2.01 2gqiA9 MET 44 HB3 0.06 0.16 0.05 -0.04 2.03 2.26 2gqiA9 MET 44 HG2 0.04 0.21 -0.35 -0.04 2.63 2.49 2gqiA9 MET 44 HG3 -0.03 -0.08 -0.47 -0.04 2.56 1.95 2gqiA9 MET 44 HE3 -0.10 -0.02 -0.18 -0.04 2.10 1.76 2gqiA9 TRP 45 H 0.33 0.23 0.17 -0.55 7.97 8.15 2gqiA9 TRP 45 HA 0.07 0.34 0.71 -0.75 4.62 4.99 2gqiA9 TRP 45 HB2 0.05 -0.02 0.17 -0.04 3.23 3.39 2gqiA9 TRP 45 HB3 0.08 -0.12 0.31 -0.04 3.23 3.45 2gqiA9 TRP 45 HD1 0.16 -0.08 -0.07 -0.04 7.22 7.19 2gqiA9 TRP 45 HE1 0.05 0.01 -0.06 -0.04 10.20 10.16 2gqiA9 TRP 45 HE3 0.02 -0.07 -0.03 -0.04 7.59 7.46 2gqiA9 TRP 45 HZ2 0.02 0.00 -0.05 -0.04 7.44 7.37 2gqiA9 TRP 45 HZ3 -0.01 -0.03 -0.05 -0.04 7.13 7.00 2gqiA9 TRP 45 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 2gqiA9 VAL 46 H -0.19 0.26 0.36 -0.55 8.24 8.12 2gqiA9 VAL 46 HA 0.03 0.31 0.80 -0.75 4.13 4.51 2gqiA9 VAL 46 HB 0.01 -0.22 -0.18 -0.04 2.12 1.69 2gqiA9 VAL 46 HG13 -0.09 -0.00 -0.33 -0.04 0.97 0.50 2gqiA9 VAL 46 HG23 -0.26 -0.00 -0.26 -0.04 0.95 0.39 2gqiA9 THR 47 H 0.04 -0.03 0.08 -0.55 8.28 7.82 2gqiA9 THR 47 HA 0.01 0.39 1.03 -0.75 4.39 5.06 2gqiA9 THR 47 HB 0.19 -0.04 0.11 -0.04 4.32 4.53 2gqiA9 THR 47 HG23 0.11 0.06 -0.31 -0.04 1.22 1.03 2gqiA9 ASN 48 H 0.10 0.31 0.09 -0.55 8.53 8.49 2gqiA9 ASN 48 HA 0.21 0.16 0.48 -0.75 4.76 4.85 2gqiA9 ASN 48 HB2 0.26 0.11 0.11 -0.04 2.88 3.32 2gqiA9 ASN 48 HB3 0.11 -0.13 0.13 -0.04 2.79 2.87 2gqiA9 ASN 48 HD21 0.49 0.14 0.06 -0.04 7.03 7.68 2gqiA9 ASN 48 HD22 0.24 -0.07 0.15 -0.04 7.74 8.02 2gqiA9 LEU 49 H -0.10 0.28 0.24 -0.55 8.37 8.25 2gqiA9 LEU 49 HA 0.00 0.20 0.52 -0.75 4.35 4.32 2gqiA9 LEU 49 HB2 -0.11 -0.09 0.14 -0.04 1.64 1.54 2gqiA9 LEU 49 HB3 -0.04 0.06 0.03 -0.04 1.64 1.65 2gqiA9 LEU 49 HG -0.06 -0.01 -0.07 -0.04 1.64 1.46 2gqiA9 LEU 49 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 2gqiA9 LEU 49 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 2gqiA9 ARG 50 H -0.04 -0.01 -0.01 -0.55 8.46 7.85 2gqiA9 ARG 50 HA -0.01 0.17 0.49 -0.75 4.34 4.25 2gqiA9 ARG 50 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2gqiA9 ARG 50 HB3 0.02 -0.12 0.17 -0.04 1.80 1.83 2gqiA9 ARG 50 HG2 0.02 0.08 -0.29 -0.04 1.67 1.44 2gqiA9 ARG 50 HG3 0.00 0.03 -0.00 -0.04 1.67 1.66 2gqiA9 ARG 50 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 2gqiA9 ARG 50 HD3 0.03 0.04 -0.06 -0.04 3.22 3.18 2gqiA9 THR 51 H 0.05 -0.02 -0.05 -0.55 8.28 7.72 2gqiA9 THR 51 HA 0.03 0.15 0.45 -0.75 4.39 4.27 2gqiA9 THR 51 HB 0.04 0.05 0.06 -0.04 4.32 4.44 2gqiA9 THR 51 HG23 0.07 -0.01 0.05 -0.04 1.22 1.29 2gqiA9 ASP 52 H 0.04 -0.01 -0.64 -0.55 8.40 7.24 2gqiA9 ASP 52 HA 0.04 0.20 0.25 -0.75 4.63 4.37 2gqiA9 ASP 52 HB2 0.03 0.07 -0.29 -0.04 2.71 2.48 2gqiA9 ASP 52 HB3 0.03 0.10 0.13 -0.04 2.70 2.92 2gqiA9 GLU 53 H 0.05 -0.00 -0.18 -0.55 8.60 7.92 2gqiA9 GLU 53 HA 0.04 0.23 0.87 -0.75 4.29 4.68 2gqiA9 GLU 53 HB2 0.03 -0.12 -0.09 -0.04 2.09 1.86 2gqiA9 GLU 53 HB3 0.01 0.06 0.05 -0.04 1.99 2.06 2gqiA9 GLU 53 HG2 0.03 0.07 -0.04 -0.04 2.34 2.36 2gqiA9 GLU 53 HG3 0.03 0.21 -0.31 -0.04 2.34 2.23 2gqiA9 GLN 54 H -0.00 0.17 0.17 -0.55 8.47 8.26 2gqiA9 GLN 54 HA -0.26 0.31 1.10 -0.75 4.36 4.75 2gqiA9 GLN 54 HB2 0.16 -0.02 0.06 -0.04 2.15 2.31 2gqiA9 GLN 54 HB3 -0.63 0.02 0.07 -0.04 2.02 1.44 2gqiA9 GLN 54 HG2 0.53 0.01 -0.08 -0.04 2.40 2.82 2gqiA9 GLN 54 HG3 0.14 0.02 -0.21 -0.04 2.39 2.29 2gqiA9 GLN 54 HE21 0.25 -0.00 -0.04 -0.04 6.97 7.13 2gqiA9 GLN 54 HE22 0.13 0.03 -0.02 -0.04 7.69 7.79 2gqiA9 GLY 55 H -1.10 0.40 0.28 -0.55 8.43 7.46 2gqiA9 GLY 55 HA2 -0.72 0.18 0.44 -0.51 4.01 3.40 2gqiA9 GLY 55 HA3 -0.32 -0.05 0.42 -0.51 4.01 3.55 2gqiA9 LEU 56 H -0.10 0.18 0.39 -0.55 8.37 8.29 2gqiA9 LEU 56 HA 0.05 0.15 0.94 -0.75 4.35 4.74 2gqiA9 LEU 56 HB2 -0.09 -0.01 -0.02 -0.04 1.64 1.48 2gqiA9 LEU 56 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.55 2gqiA9 LEU 56 HG 0.08 0.06 -0.33 -0.04 1.64 1.41 2gqiA9 LEU 56 HD13 -0.20 -0.00 -0.10 -0.04 0.93 0.59 2gqiA9 LEU 56 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.94 2gqiA9 ILE 57 H 0.27 0.17 0.20 -0.55 8.25 8.34 2gqiA9 ILE 57 HA 0.13 0.18 0.77 -0.75 4.18 4.51 2gqiA9 ILE 57 HB -0.46 0.04 0.00 -0.04 1.89 1.43 2gqiA9 ILE 57 HG12 -0.26 0.08 -0.03 -0.04 1.49 1.24 2gqiA9 ILE 57 HG13 -0.22 -0.08 -0.20 -0.04 1.21 0.68 2gqiA9 ILE 57 HG23 -0.26 0.06 -0.30 -0.04 0.93 0.39 2gqiA9 ILE 57 HD13 -0.67 -0.01 -0.23 -0.04 0.88 -0.06 2gqiA9 VAL 58 H -0.49 0.17 0.13 -0.55 8.24 7.50 2gqiA9 VAL 58 HA -0.94 0.35 0.87 -0.75 4.13 3.66 2gqiA9 VAL 58 HB -1.20 0.06 0.07 -0.04 2.12 1.01 2gqiA9 VAL 58 HG13 -0.39 -0.02 -0.00 -0.04 0.97 0.52 2gqiA9 VAL 58 HG23 -0.57 0.01 0.11 -0.04 0.95 0.46 2gqiA9 GLU 59 H -0.37 0.43 0.20 -0.55 8.60 8.31 2gqiA9 GLU 59 HA -0.20 0.08 0.46 -0.75 4.29 3.89 2gqiA9 GLU 59 HB2 -0.11 0.04 0.07 -0.04 2.09 2.05 2gqiA9 GLU 59 HB3 -0.14 0.01 0.00 -0.04 1.99 1.82 2gqiA9 GLU 59 HG2 -0.17 0.03 0.03 -0.04 2.34 2.18 2gqiA9 GLU 59 HG3 -0.13 0.05 -0.36 -0.04 2.34 1.86 2gqiA9 ASP 60 H -0.27 0.01 -0.33 -0.55 8.40 7.26 2gqiA9 ASP 60 HA -0.11 0.20 0.56 -0.75 4.63 4.53 2gqiA9 ASP 60 HB2 -0.18 -0.04 -0.00 -0.04 2.71 2.45 2gqiA9 ASP 60 HB3 -0.10 0.05 0.10 -0.04 2.70 2.71 2gqiA9 LEU 61 H -0.20 0.13 -0.47 -0.55 8.37 7.29 2gqiA9 LEU 61 HA -0.03 0.23 0.83 -0.75 4.35 4.62 2gqiA9 LEU 61 HB2 -0.17 0.03 0.04 -0.04 1.64 1.50 2gqiA9 LEU 61 HB3 0.10 0.01 -0.01 -0.04 1.64 1.70 2gqiA9 LEU 61 HG -0.13 -0.07 -0.23 -0.04 1.64 1.17 2gqiA9 LEU 61 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.58 2gqiA9 LEU 61 HD23 0.07 0.05 -0.07 -0.04 0.89 0.89 2gqiA9 VAL 62 H -0.16 0.04 -0.12 -0.55 8.24 7.45 2gqiA9 VAL 62 HA -0.05 0.22 1.03 -0.75 4.13 4.58 2gqiA9 VAL 62 HB -0.07 -0.09 -0.09 -0.04 2.12 1.83 2gqiA9 VAL 62 HG13 -0.44 0.00 -0.31 -0.04 0.97 0.18 2gqiA9 VAL 62 HG23 -0.19 0.04 -0.08 -0.04 0.95 0.68 2gqiA9 GLU 63 H -0.01 0.60 0.36 -0.55 8.60 9.00 2gqiA9 GLU 63 HA -0.03 0.18 0.87 -0.75 4.29 4.55 2gqiA9 GLU 63 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 2gqiA9 GLU 63 HB3 -0.01 0.01 -0.18 -0.04 1.99 1.76 2gqiA9 GLU 63 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 2gqiA9 GLU 63 HG3 -0.01 0.15 -0.45 -0.04 2.34 1.99 2gqiA9 GLU 64 H -0.02 0.15 0.14 -0.55 8.60 8.33 2gqiA9 GLU 64 HA -0.01 0.13 0.52 -0.75 4.29 4.17 2gqiA9 GLU 64 HB2 -0.01 0.00 0.17 -0.04 2.09 2.21 2gqiA9 GLU 64 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.86 2gqiA9 GLU 64 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 2gqiA9 GLU 64 HG3 -0.01 0.09 0.07 -0.04 2.34 2.44 2gqiA9 VAL 65 H -0.01 0.35 0.22 -0.55 8.24 8.26 2gqiA9 VAL 65 HA -0.01 0.14 0.95 -0.75 4.13 4.45 2gqiA9 VAL 65 HB -0.02 0.05 -0.12 -0.04 2.12 2.00 2gqiA9 VAL 65 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 2gqiA9 VAL 65 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 2gqiA9 SER 66 H -0.01 0.16 0.11 -0.55 8.46 8.17 2gqiA9 SER 66 HA -0.01 -0.03 0.31 -0.75 4.49 4.00 2gqiA9 SER 66 HB2 -0.01 -0.06 -0.12 -0.04 3.95 3.71 2gqiA9 SER 66 HB3 -0.01 0.13 0.11 -0.04 3.93 4.12 2gqiA9 GLY 67 H -0.01 -0.03 -0.56 -0.55 8.43 7.29 2gqiA9 GLY 67 HA2 -0.01 0.20 0.45 -0.51 4.01 4.15 2gqiA9 GLY 67 HA3 -0.01 -0.01 0.23 -0.51 4.01 3.71 2gqiA9 PRO 68 HA -0.00 0.13 0.37 -0.51 4.44 4.42 2gqiA9 PRO 68 HB2 -0.00 0.04 0.07 -0.04 2.28 2.34 2gqiA9 PRO 68 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2gqiA9 PRO 68 HG2 -0.00 0.04 -0.04 -0.04 2.03 1.99 2gqiA9 PRO 68 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2gqiA9 PRO 68 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 2gqiA9 PRO 68 HD3 -0.00 0.16 0.15 -0.04 3.65 3.91 2gqiA9 SER 69 H -0.01 -0.02 -1.00 -0.55 8.46 6.89 2gqiA9 SER 69 HA -0.00 0.21 0.83 -0.75 4.49 4.78 2gqiA9 SER 69 HB2 -0.01 -0.01 -0.16 -0.04 3.95 3.73 2gqiA9 SER 69 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 2gqiA9 SER 70 H -0.00 0.20 -0.14 -0.55 8.46 7.97 2gqiA9 SER 70 HA -0.01 -0.04 0.27 -0.75 4.49 3.96 2gqiA9 SER 70 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 2gqiA9 SER 70 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.88 2gqiA9 GLY 71 H -0.01 0.01 0.12 -0.55 8.43 8.01 2gqiA9 GLY 71 HA2 -0.01 0.20 0.47 -0.51 4.01 4.16 2gqiA9 GLY 71 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75