============================================================================= 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 3.665 -6.893 3.908 -99.200 -91.000 PHE 27 1.000 1.487 -4.297 -0.560 -99.200 -91.000 PHE 33 1.000 -1.281 -0.494 -3.121 -99.200 -91.000 HIS 36 0.900 -11.245 3.154 -1.214 -99.200 -91.000 TRP 43 1.040 -1.801 -1.215 10.344 -99.200 -91.000 TRP6 43 1.020 -1.026 -3.041 9.066 -99.200 -91.000 TRP 45 1.040 -10.550 -0.782 3.618 -99.200 -91.000 TRP6 45 1.020 -10.224 -2.862 4.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqiA16 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 2gqiA16 GLY 1 HA3 0.01 -0.07 0.16 -0.51 4.01 3.60 2gqiA16 SER 2 H 0.01 0.14 0.02 -0.55 8.46 8.08 2gqiA16 SER 2 HA 0.00 0.18 0.92 -0.75 4.49 4.84 2gqiA16 SER 2 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 2gqiA16 SER 2 HB3 0.00 0.06 -0.07 -0.04 3.93 3.88 2gqiA16 SER 3 H 0.01 0.17 0.06 -0.55 8.46 8.15 2gqiA16 SER 3 HA 0.01 -0.01 0.38 -0.75 4.49 4.11 2gqiA16 SER 3 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 2gqiA16 SER 3 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 2gqiA16 GLY 4 H 0.01 0.09 0.12 -0.55 8.43 8.11 2gqiA16 GLY 4 HA2 0.01 0.14 0.57 -0.51 4.01 4.22 2gqiA16 GLY 4 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2gqiA16 SER 5 H 0.01 0.15 0.07 -0.55 8.46 8.14 2gqiA16 SER 5 HA 0.01 0.17 0.61 -0.75 4.49 4.53 2gqiA16 SER 5 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 2gqiA16 SER 5 HB3 0.01 -0.03 0.20 -0.04 3.93 4.06 2gqiA16 SER 6 H 0.01 0.39 0.16 -0.55 8.46 8.47 2gqiA16 SER 6 HA 0.02 0.07 0.68 -0.75 4.49 4.51 2gqiA16 SER 6 HB2 0.02 -0.01 0.05 -0.04 3.95 3.98 2gqiA16 SER 6 HB3 0.02 -0.06 0.00 -0.04 3.93 3.85 2gqiA16 GLY 7 H 0.02 0.09 0.12 -0.55 8.43 8.12 2gqiA16 GLY 7 HA2 -0.02 0.18 0.44 -0.51 4.01 4.11 2gqiA16 GLY 7 HA3 0.00 0.03 0.42 -0.51 4.01 3.95 2gqiA16 ARG 8 H -0.03 0.17 0.10 -0.55 8.46 8.15 2gqiA16 ARG 8 HA -0.01 0.25 0.79 -0.75 4.34 4.62 2gqiA16 ARG 8 HB2 -0.00 0.04 -0.07 -0.04 1.90 1.83 2gqiA16 ARG 8 HB3 -0.01 -0.10 -0.06 -0.04 1.80 1.59 2gqiA16 ARG 8 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 2gqiA16 ARG 8 HG3 -0.00 0.07 0.10 -0.04 1.67 1.79 2gqiA16 ARG 8 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 2gqiA16 ARG 8 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.06 2gqiA16 ARG 9 H -0.01 0.25 0.24 -0.55 8.46 8.39 2gqiA16 ARG 9 HA 0.00 0.16 0.99 -0.75 4.34 4.73 2gqiA16 ARG 9 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 2gqiA16 ARG 9 HB3 -0.01 0.00 0.11 -0.04 1.80 1.87 2gqiA16 ARG 9 HG2 -0.02 0.16 0.25 -0.04 1.67 2.02 2gqiA16 ARG 9 HG3 -0.02 0.01 -0.22 -0.04 1.67 1.40 2gqiA16 ARG 9 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2gqiA16 ARG 9 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 2gqiA16 VAL 10 H 0.08 0.25 0.31 -0.55 8.24 8.34 2gqiA16 VAL 10 HA 0.03 0.22 0.89 -0.75 4.13 4.51 2gqiA16 VAL 10 HB 0.03 -0.00 0.08 -0.04 2.12 2.19 2gqiA16 VAL 10 HG13 -0.01 -0.02 -0.34 -0.04 0.97 0.55 2gqiA16 VAL 10 HG23 0.07 -0.04 -0.16 -0.04 0.95 0.79 2gqiA16 ARG 11 H 0.06 0.36 0.22 -0.55 8.46 8.55 2gqiA16 ARG 11 HA 0.08 0.34 0.87 -0.75 4.34 4.88 2gqiA16 ARG 11 HB2 0.01 0.06 -0.13 -0.04 1.90 1.80 2gqiA16 ARG 11 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 2gqiA16 ARG 11 HG2 0.05 -0.05 -0.54 -0.04 1.67 1.09 2gqiA16 ARG 11 HG3 -0.00 0.25 -0.04 -0.04 1.67 1.84 2gqiA16 ARG 11 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2gqiA16 ARG 11 HD3 0.02 -0.05 -0.11 -0.04 3.22 3.04 2gqiA16 ALA 12 H 0.31 0.56 0.02 -0.55 8.40 8.74 2gqiA16 ALA 12 HA 0.19 0.04 0.45 -0.75 4.34 4.26 2gqiA16 ALA 12 HB3 0.49 0.08 0.01 -0.04 1.41 1.95 2gqiA16 ILE 13 H 0.08 0.27 0.46 -0.55 8.25 8.51 2gqiA16 ILE 13 HA 0.05 -0.00 0.36 -0.75 4.18 3.83 2gqiA16 ILE 13 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 2gqiA16 ILE 13 HG12 0.03 0.07 0.01 -0.04 1.49 1.55 2gqiA16 ILE 13 HG13 0.04 0.03 -0.03 -0.04 1.21 1.20 2gqiA16 ILE 13 HG23 0.02 -0.01 0.03 -0.04 0.93 0.93 2gqiA16 ILE 13 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 2gqiA16 LEU 14 H 0.10 0.20 -0.30 -0.55 8.37 7.83 2gqiA16 LEU 14 HA 0.05 0.15 0.81 -0.75 4.35 4.60 2gqiA16 LEU 14 HB2 0.04 0.01 0.01 -0.04 1.64 1.65 2gqiA16 LEU 14 HB3 0.03 0.08 0.04 -0.04 1.64 1.75 2gqiA16 LEU 14 HG 0.02 0.01 -0.37 -0.04 1.64 1.26 2gqiA16 LEU 14 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 2gqiA16 LEU 14 HD23 0.02 -0.00 0.09 -0.04 0.89 0.95 2gqiA16 PRO 15 HA -0.03 0.06 0.35 -0.51 4.44 4.31 2gqiA16 PRO 15 HB2 -0.05 0.05 0.00 -0.04 2.28 2.24 2gqiA16 PRO 15 HB3 -0.01 -0.08 0.18 -0.04 2.02 2.06 2gqiA16 PRO 15 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 2gqiA16 PRO 15 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 2gqiA16 PRO 15 HD2 0.02 0.13 0.23 -0.04 3.68 4.02 2gqiA16 PRO 15 HD3 0.02 0.13 0.20 -0.04 3.65 3.96 2gqiA16 TYR 16 H -0.33 0.41 0.26 -0.55 8.29 8.07 2gqiA16 TYR 16 HA -0.20 0.15 0.72 -0.75 4.56 4.47 2gqiA16 TYR 16 HB2 -0.35 0.13 -0.23 -0.04 3.06 2.57 2gqiA16 TYR 16 HB3 -1.47 -0.08 0.02 -0.04 2.98 1.41 2gqiA16 TYR 16 HD2 0.00 0.06 -0.03 -0.04 7.15 7.14 2gqiA16 TYR 16 HE2 0.11 -0.00 -0.06 -0.04 6.85 6.86 2gqiA16 THR 17 H -0.59 0.21 0.04 -0.55 8.28 7.38 2gqiA16 THR 17 HA -0.29 0.11 0.91 -0.75 4.39 4.37 2gqiA16 THR 17 HB -0.25 0.01 0.17 -0.04 4.32 4.21 2gqiA16 THR 17 HG23 -0.13 0.05 -0.05 -0.04 1.22 1.05 2gqiA16 LYS 18 H -0.26 0.10 -0.06 -0.55 8.42 7.65 2gqiA16 LYS 18 HA -0.13 -0.03 0.13 -0.75 4.32 3.53 2gqiA16 LYS 18 HB2 0.04 0.05 -0.45 -0.04 1.87 1.47 2gqiA16 LYS 18 HB3 0.02 -0.08 -0.59 -0.04 1.79 1.10 2gqiA16 LYS 18 HG2 -0.04 -0.08 -0.09 -0.04 1.46 1.21 2gqiA16 LYS 18 HG3 -0.04 0.05 -0.44 -0.04 1.46 0.98 2gqiA16 LYS 18 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2gqiA16 LYS 18 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 2gqiA16 LYS 18 HE2 -0.00 -0.11 -0.22 -0.04 2.99 2.62 2gqiA16 LYS 18 HE3 0.02 0.04 -0.17 -0.04 2.99 2.85 2gqiA16 VAL 19 H 0.03 -0.00 0.07 -0.55 8.24 7.79 2gqiA16 VAL 19 HA -0.04 0.20 0.62 -0.75 4.13 4.16 2gqiA16 VAL 19 HB 0.06 -0.11 0.04 -0.04 2.12 2.07 2gqiA16 VAL 19 HG13 0.03 0.06 -0.08 -0.04 0.97 0.94 2gqiA16 VAL 19 HG23 0.09 -0.01 0.01 -0.04 0.95 1.00 2gqiA16 PRO 20 HA -0.00 0.02 0.42 -0.51 4.44 4.36 2gqiA16 PRO 20 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 2gqiA16 PRO 20 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2gqiA16 PRO 20 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2gqiA16 PRO 20 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2gqiA16 PRO 20 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 2gqiA16 PRO 20 HD3 -0.03 0.23 0.22 -0.04 3.65 4.03 2gqiA16 ASP 21 H 0.00 0.11 0.19 -0.55 8.40 8.15 2gqiA16 ASP 21 HA 0.00 0.00 0.37 -0.75 4.63 4.25 2gqiA16 ASP 21 HB2 0.00 -0.07 -0.30 -0.04 2.71 2.30 2gqiA16 ASP 21 HB3 0.00 0.14 0.39 -0.04 2.70 3.19 2gqiA16 THR 22 H 0.01 0.19 0.16 -0.55 8.28 8.09 2gqiA16 THR 22 HA -0.00 0.11 0.48 -0.75 4.39 4.22 2gqiA16 THR 22 HB -0.01 -0.21 0.14 -0.04 4.32 4.19 2gqiA16 THR 22 HG23 -0.00 0.05 -0.13 -0.04 1.22 1.10 2gqiA16 ASP 23 H 0.00 0.16 0.11 -0.55 8.40 8.12 2gqiA16 ASP 23 HA 0.05 0.26 0.82 -0.75 4.63 5.01 2gqiA16 ASP 23 HB2 0.08 -0.03 0.12 -0.04 2.71 2.84 2gqiA16 ASP 23 HB3 0.21 -0.01 0.21 -0.04 2.70 3.07 2gqiA16 GLU 24 H 0.03 0.10 -0.41 -0.55 8.60 7.77 2gqiA16 GLU 24 HA 0.04 -0.04 0.76 -0.75 4.29 4.31 2gqiA16 GLU 24 HB2 0.09 0.04 0.05 -0.04 2.09 2.23 2gqiA16 GLU 24 HB3 0.22 0.05 0.05 -0.04 1.99 2.28 2gqiA16 GLU 24 HG2 0.16 0.24 0.09 -0.04 2.34 2.79 2gqiA16 GLU 24 HG3 -0.02 -0.15 -0.03 -0.04 2.34 2.10 2gqiA16 ILE 25 H 0.12 0.14 0.11 -0.55 8.25 8.07 2gqiA16 ILE 25 HA 0.07 0.22 0.90 -0.75 4.18 4.61 2gqiA16 ILE 25 HB 0.08 0.03 -0.02 -0.04 1.89 1.94 2gqiA16 ILE 25 HG12 -0.05 -0.11 -0.13 -0.04 1.49 1.15 2gqiA16 ILE 25 HG13 0.18 -0.00 -0.33 -0.04 1.21 1.01 2gqiA16 ILE 25 HG23 -0.05 -0.00 -0.36 -0.04 0.93 0.47 2gqiA16 ILE 25 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 2gqiA16 SER 26 H 0.10 0.17 0.14 -0.55 8.46 8.32 2gqiA16 SER 26 HA 0.03 0.12 0.74 -0.75 4.49 4.63 2gqiA16 SER 26 HB2 -0.09 0.17 0.22 -0.04 3.95 4.22 2gqiA16 SER 26 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.95 2gqiA16 PHE 27 H -0.41 0.38 0.32 -0.55 8.34 8.08 2gqiA16 PHE 27 HA 0.11 0.11 0.70 -0.75 4.62 4.79 2gqiA16 PHE 27 HB2 0.33 0.06 0.07 -0.04 3.15 3.58 2gqiA16 PHE 27 HB3 0.40 0.02 -0.07 -0.04 3.06 3.36 2gqiA16 PHE 27 HD2 0.19 0.04 -0.38 -0.04 7.28 7.10 2gqiA16 PHE 27 HE2 0.12 0.11 -0.07 -0.04 7.38 7.50 2gqiA16 PHE 27 HZ -0.11 -0.06 -0.06 -0.04 7.32 7.05 2gqiA16 LEU 28 H 0.23 0.11 0.18 -0.55 8.37 8.34 2gqiA16 LEU 28 HA 0.04 0.18 0.96 -0.75 4.35 4.78 2gqiA16 LEU 28 HB2 0.05 -0.04 0.04 -0.04 1.64 1.66 2gqiA16 LEU 28 HB3 0.04 0.08 0.07 -0.04 1.64 1.79 2gqiA16 LEU 28 HG 0.03 -0.03 -0.27 -0.04 1.64 1.32 2gqiA16 LEU 28 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2gqiA16 LEU 28 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 2gqiA16 LYS 29 H 0.05 0.11 0.09 -0.55 8.42 8.11 2gqiA16 LYS 29 HA 0.10 0.32 0.22 -0.75 4.32 4.21 2gqiA16 LYS 29 HB2 0.04 -0.01 0.05 -0.04 1.87 1.91 2gqiA16 LYS 29 HB3 0.03 -0.07 0.16 -0.04 1.79 1.86 2gqiA16 LYS 29 HG2 0.03 -0.04 -0.33 -0.04 1.46 1.08 2gqiA16 LYS 29 HG3 0.04 0.26 -0.06 -0.04 1.46 1.65 2gqiA16 LYS 29 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 2gqiA16 LYS 29 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.59 2gqiA16 LYS 29 HE2 0.02 0.21 0.09 -0.04 2.99 3.27 2gqiA16 LYS 29 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 2gqiA16 GLY 30 H 0.09 0.74 0.19 -0.55 8.43 8.90 2gqiA16 GLY 30 HA2 0.02 -0.02 0.25 -0.51 4.01 3.75 2gqiA16 GLY 30 HA3 0.01 0.17 0.77 -0.51 4.01 4.44 2gqiA16 ASP 31 H 0.03 0.36 -0.42 -0.55 8.40 7.83 2gqiA16 ASP 31 HA -0.17 -0.04 0.38 -0.75 4.63 4.04 2gqiA16 ASP 31 HB2 0.15 0.18 0.22 -0.04 2.71 3.22 2gqiA16 ASP 31 HB3 -0.33 -0.02 0.06 -0.04 2.70 2.37 2gqiA16 MET 32 H -0.35 0.02 0.28 -0.55 8.47 7.87 2gqiA16 MET 32 HA -0.39 0.37 1.00 -0.75 4.52 4.74 2gqiA16 MET 32 HB2 -0.19 -0.08 0.19 -0.04 2.15 2.03 2gqiA16 MET 32 HB3 -0.16 0.03 0.12 -0.04 2.03 1.98 2gqiA16 MET 32 HG2 -0.08 0.04 0.09 -0.04 2.63 2.64 2gqiA16 MET 32 HG3 -0.11 0.15 0.05 -0.04 2.56 2.60 2gqiA16 MET 32 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.01 2gqiA16 PHE 33 H -0.07 0.37 0.37 -0.55 8.34 8.46 2gqiA16 PHE 33 HA -0.07 0.38 0.75 -0.75 4.62 4.92 2gqiA16 PHE 33 HB2 -0.12 -0.05 -0.12 -0.04 3.15 2.81 2gqiA16 PHE 33 HB3 -0.13 -0.13 -0.19 -0.04 3.06 2.57 2gqiA16 PHE 33 HD2 -0.14 -0.03 -0.30 -0.04 7.28 6.78 2gqiA16 PHE 33 HE2 -0.15 -0.09 -0.13 -0.04 7.38 6.97 2gqiA16 PHE 33 HZ -0.20 -0.01 -0.11 -0.04 7.32 6.96 2gqiA16 ILE 34 H 0.05 0.07 0.17 -0.55 8.25 7.98 2gqiA16 ILE 34 HA -0.08 0.34 1.08 -0.75 4.18 4.77 2gqiA16 ILE 34 HB -0.12 -0.06 0.21 -0.04 1.89 1.87 2gqiA16 ILE 34 HG12 -0.03 0.08 -0.08 -0.04 1.49 1.42 2gqiA16 ILE 34 HG13 -0.01 -0.08 -0.22 -0.04 1.21 0.85 2gqiA16 ILE 34 HG23 -0.21 0.04 -0.08 -0.04 0.93 0.63 2gqiA16 ILE 34 HD13 0.04 0.01 -0.03 -0.04 0.88 0.85 2gqiA16 VAL 35 H -0.07 0.34 0.00 -0.55 8.24 7.96 2gqiA16 VAL 35 HA -0.04 -0.09 0.14 -0.75 4.13 3.38 2gqiA16 VAL 35 HB -0.03 -0.15 0.07 -0.04 2.12 1.97 2gqiA16 VAL 35 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.70 2gqiA16 VAL 35 HG23 -0.02 0.03 -0.34 -0.04 0.95 0.57 2gqiA16 HIS 36 H 0.14 0.43 0.27 -0.55 8.41 8.71 2gqiA16 HIS 36 HA 0.10 0.16 1.00 -0.75 4.63 5.14 2gqiA16 HIS 36 HB2 0.43 0.13 0.27 -0.04 3.26 4.05 2gqiA16 HIS 36 HB3 0.22 -0.07 0.07 -0.04 3.20 3.38 2gqiA16 HIS 36 HD2 0.06 -0.14 -0.10 -0.04 6.97 6.76 2gqiA16 HIS 36 HE1 0.06 -0.04 -0.00 -0.04 7.75 7.72 2gqiA16 ASN 37 H 0.37 0.24 0.29 -0.55 8.53 8.89 2gqiA16 ASN 37 HA 0.11 0.24 0.98 -0.75 4.76 5.34 2gqiA16 ASN 37 HB2 0.12 0.05 0.08 -0.04 2.88 3.10 2gqiA16 ASN 37 HB3 0.23 -0.19 0.13 -0.04 2.79 2.93 2gqiA16 ASN 37 HD21 -0.08 0.03 -0.00 -0.04 7.03 6.93 2gqiA16 ASN 37 HD22 -0.10 0.03 -0.02 -0.04 7.74 7.61 2gqiA16 GLU 38 H 0.07 0.25 0.12 -0.55 8.60 8.49 2gqiA16 GLU 38 HA 0.08 0.11 0.86 -0.75 4.29 4.58 2gqiA16 GLU 38 HB2 0.04 0.01 0.17 -0.04 2.09 2.27 2gqiA16 GLU 38 HB3 0.04 0.05 0.00 -0.04 1.99 2.03 2gqiA16 GLU 38 HG2 0.04 -0.02 -0.14 -0.04 2.34 2.18 2gqiA16 GLU 38 HG3 0.04 0.03 -0.10 -0.04 2.34 2.27 2gqiA16 LEU 39 H 0.10 0.35 0.30 -0.55 8.37 8.57 2gqiA16 LEU 39 HA 0.06 0.22 0.96 -0.75 4.35 4.83 2gqiA16 LEU 39 HB2 0.19 0.03 -0.01 -0.04 1.64 1.81 2gqiA16 LEU 39 HB3 0.12 -0.08 0.08 -0.04 1.64 1.71 2gqiA16 LEU 39 HG 0.08 0.06 -0.38 -0.04 1.64 1.37 2gqiA16 LEU 39 HD13 0.21 0.09 -0.23 -0.04 0.93 0.96 2gqiA16 LEU 39 HD23 0.09 0.01 -0.11 -0.04 0.89 0.84 2gqiA16 GLU 40 H 0.06 0.17 0.20 -0.55 8.60 8.49 2gqiA16 GLU 40 HA 0.04 0.25 0.88 -0.75 4.29 4.70 2gqiA16 GLU 40 HB2 0.04 0.02 0.05 -0.04 2.09 2.15 2gqiA16 GLU 40 HB3 0.03 0.05 0.12 -0.04 1.99 2.15 2gqiA16 GLU 40 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 2gqiA16 GLU 40 HG3 0.03 0.04 -0.19 -0.04 2.34 2.18 2gqiA16 ASP 41 H 0.11 0.00 0.05 -0.55 8.40 8.01 2gqiA16 ASP 41 HA 0.10 0.15 0.40 -0.75 4.63 4.52 2gqiA16 ASP 41 HB2 0.25 -0.04 -0.04 -0.04 2.71 2.83 2gqiA16 ASP 41 HB3 0.20 0.08 0.09 -0.04 2.70 3.02 2gqiA16 GLY 42 H 0.11 -0.06 -0.93 -0.55 8.43 7.00 2gqiA16 GLY 42 HA2 -0.10 0.04 0.21 -0.51 4.01 3.65 2gqiA16 GLY 42 HA3 -0.15 0.21 0.80 -0.51 4.01 4.36 2gqiA16 TRP 43 H 0.16 0.14 0.02 -0.55 7.97 7.75 2gqiA16 TRP 43 HA -0.02 0.36 0.69 -0.75 4.62 4.89 2gqiA16 TRP 43 HB2 0.05 -0.10 -0.19 -0.04 3.23 2.95 2gqiA16 TRP 43 HB3 0.05 -0.09 -0.00 -0.04 3.23 3.14 2gqiA16 TRP 43 HD1 0.02 -0.17 -0.79 -0.04 7.22 6.25 2gqiA16 TRP 43 HE1 0.02 0.04 -0.13 -0.04 10.20 10.09 2gqiA16 TRP 43 HE3 0.00 -0.16 -0.78 -0.04 7.59 6.61 2gqiA16 TRP 43 HZ2 0.03 0.01 -0.06 -0.04 7.44 7.39 2gqiA16 TRP 43 HZ3 0.05 0.20 -0.09 -0.04 7.13 7.25 2gqiA16 TRP 43 HH2 0.08 -0.01 -0.05 -0.04 7.19 7.17 2gqiA16 MET 44 H 0.29 0.29 0.21 -0.55 8.47 8.71 2gqiA16 MET 44 HA 0.17 0.19 0.81 -0.75 4.52 4.94 2gqiA16 MET 44 HB2 -0.02 -0.05 0.01 -0.04 2.15 2.04 2gqiA16 MET 44 HB3 0.04 0.02 -0.02 -0.04 2.03 2.03 2gqiA16 MET 44 HG2 0.05 0.22 0.03 -0.04 2.63 2.89 2gqiA16 MET 44 HG3 -0.01 -0.13 -0.55 -0.04 2.56 1.84 2gqiA16 MET 44 HE3 -0.08 -0.02 -0.19 -0.04 2.10 1.77 2gqiA16 TRP 45 H 0.33 0.42 0.23 -0.55 7.97 8.40 2gqiA16 TRP 45 HA 0.05 0.26 0.58 -0.75 4.62 4.76 2gqiA16 TRP 45 HB2 0.05 0.02 0.16 -0.04 3.23 3.41 2gqiA16 TRP 45 HB3 0.08 -0.24 0.38 -0.04 3.23 3.41 2gqiA16 TRP 45 HD1 0.10 -0.04 0.00 -0.04 7.22 7.24 2gqiA16 TRP 45 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.12 2gqiA16 TRP 45 HE3 -0.00 -0.06 -0.15 -0.04 7.59 7.33 2gqiA16 TRP 45 HZ2 -0.01 0.03 -0.07 -0.04 7.44 7.35 2gqiA16 TRP 45 HZ3 -0.04 -0.02 -0.08 -0.04 7.13 6.94 2gqiA16 TRP 45 HH2 -0.01 0.05 -0.06 -0.04 7.19 7.12 2gqiA16 VAL 46 H -0.20 0.51 0.54 -0.55 8.24 8.54 2gqiA16 VAL 46 HA -0.01 0.23 0.66 -0.75 4.13 4.25 2gqiA16 VAL 46 HB 0.00 -0.16 -0.19 -0.04 2.12 1.74 2gqiA16 VAL 46 HG13 -0.11 -0.01 -0.27 -0.04 0.97 0.54 2gqiA16 VAL 46 HG23 -0.45 0.02 -0.24 -0.04 0.95 0.24 2gqiA16 THR 47 H 0.05 -0.04 0.08 -0.55 8.28 7.82 2gqiA16 THR 47 HA -0.03 0.37 1.00 -0.75 4.39 4.98 2gqiA16 THR 47 HB 0.18 -0.03 0.05 -0.04 4.32 4.48 2gqiA16 THR 47 HG23 0.05 0.06 -0.37 -0.04 1.22 0.91 2gqiA16 ASN 48 H 0.09 0.49 0.19 -0.55 8.53 8.75 2gqiA16 ASN 48 HA 0.06 0.24 0.56 -0.75 4.76 4.86 2gqiA16 ASN 48 HB2 0.22 0.16 0.14 -0.04 2.88 3.35 2gqiA16 ASN 48 HB3 0.08 -0.27 0.20 -0.04 2.79 2.76 2gqiA16 ASN 48 HD21 0.29 0.24 0.08 -0.04 7.03 7.60 2gqiA16 ASN 48 HD22 0.29 -0.11 0.16 -0.04 7.74 8.03 2gqiA16 LEU 49 H -0.21 0.58 0.38 -0.55 8.37 8.56 2gqiA16 LEU 49 HA -0.03 0.16 0.50 -0.75 4.35 4.23 2gqiA16 LEU 49 HB2 -0.15 -0.06 0.16 -0.04 1.64 1.55 2gqiA16 LEU 49 HB3 -0.06 0.03 0.10 -0.04 1.64 1.67 2gqiA16 LEU 49 HG -0.09 0.05 -0.09 -0.04 1.64 1.46 2gqiA16 LEU 49 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.78 2gqiA16 LEU 49 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2gqiA16 ARG 50 H -0.06 -0.05 -0.20 -0.55 8.46 7.59 2gqiA16 ARG 50 HA -0.02 0.24 0.71 -0.75 4.34 4.52 2gqiA16 ARG 50 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.87 2gqiA16 ARG 50 HB3 0.01 -0.06 0.10 -0.04 1.80 1.80 2gqiA16 ARG 50 HG2 -0.00 0.06 0.06 -0.04 1.67 1.75 2gqiA16 ARG 50 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.62 2gqiA16 ARG 50 HD2 0.02 0.07 -0.60 -0.04 3.22 2.67 2gqiA16 ARG 50 HD3 0.01 0.02 -0.09 -0.04 3.22 3.13 2gqiA16 THR 51 H 0.02 -0.09 -0.05 -0.55 8.28 7.62 2gqiA16 THR 51 HA 0.02 0.23 0.72 -0.75 4.39 4.61 2gqiA16 THR 51 HB 0.04 0.05 0.09 -0.04 4.32 4.46 2gqiA16 THR 51 HG23 0.07 0.00 0.01 -0.04 1.22 1.27 2gqiA16 ASP 52 H 0.02 0.18 -0.16 -0.55 8.40 7.88 2gqiA16 ASP 52 HA 0.02 0.13 0.26 -0.75 4.63 4.29 2gqiA16 ASP 52 HB2 0.01 0.20 -0.26 -0.04 2.71 2.63 2gqiA16 ASP 52 HB3 0.02 -0.06 0.18 -0.04 2.70 2.80 2gqiA16 GLU 53 H 0.02 -0.03 -0.21 -0.55 8.60 7.84 2gqiA16 GLU 53 HA 0.01 0.22 0.92 -0.75 4.29 4.68 2gqiA16 GLU 53 HB2 0.01 -0.11 -0.05 -0.04 2.09 1.89 2gqiA16 GLU 53 HB3 -0.01 0.08 0.03 -0.04 1.99 2.04 2gqiA16 GLU 53 HG2 0.02 0.23 -0.42 -0.04 2.34 2.12 2gqiA16 GLU 53 HG3 0.02 -0.04 -0.06 -0.04 2.34 2.21 2gqiA16 GLN 54 H -0.05 0.16 0.16 -0.55 8.47 8.19 2gqiA16 GLN 54 HA -0.35 0.26 0.88 -0.75 4.36 4.39 2gqiA16 GLN 54 HB2 -0.06 -0.00 0.02 -0.04 2.15 2.07 2gqiA16 GLN 54 HB3 -0.88 0.00 0.01 -0.04 2.02 1.11 2gqiA16 GLN 54 HG2 0.02 0.03 -0.11 -0.04 2.40 2.30 2gqiA16 GLN 54 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 2gqiA16 GLN 54 HE21 0.05 0.03 -0.03 -0.04 6.97 6.97 2gqiA16 GLN 54 HE22 0.11 -0.00 -0.01 -0.04 7.69 7.75 2gqiA16 GLY 55 H -1.00 0.48 0.33 -0.55 8.43 7.69 2gqiA16 GLY 55 HA2 -0.65 0.25 0.53 -0.51 4.01 3.63 2gqiA16 GLY 55 HA3 -0.30 -0.03 0.33 -0.51 4.01 3.50 2gqiA16 LEU 56 H -0.08 0.30 0.17 -0.55 8.37 8.21 2gqiA16 LEU 56 HA 0.15 0.09 0.78 -0.75 4.35 4.62 2gqiA16 LEU 56 HB2 -0.17 -0.01 0.10 -0.04 1.64 1.53 2gqiA16 LEU 56 HB3 -0.08 0.02 -0.05 -0.04 1.64 1.48 2gqiA16 LEU 56 HG 0.51 0.00 -0.13 -0.04 1.64 1.98 2gqiA16 LEU 56 HD13 -0.11 0.01 -0.05 -0.04 0.93 0.74 2gqiA16 LEU 56 HD23 0.30 -0.00 -0.12 -0.04 0.89 1.02 2gqiA16 ILE 57 H 0.16 0.27 0.24 -0.55 8.25 8.37 2gqiA16 ILE 57 HA 0.24 0.22 0.92 -0.75 4.18 4.80 2gqiA16 ILE 57 HB -0.38 0.03 -0.01 -0.04 1.89 1.48 2gqiA16 ILE 57 HG12 -0.33 0.10 0.08 -0.04 1.49 1.30 2gqiA16 ILE 57 HG13 -0.19 -0.10 -0.11 -0.04 1.21 0.77 2gqiA16 ILE 57 HG23 -0.53 0.04 -0.23 -0.04 0.93 0.16 2gqiA16 ILE 57 HD13 -0.70 -0.00 -0.20 -0.04 0.88 -0.06 2gqiA16 VAL 58 H -0.30 0.18 0.12 -0.55 8.24 7.69 2gqiA16 VAL 58 HA -0.69 0.29 0.82 -0.75 4.13 3.80 2gqiA16 VAL 58 HB -0.96 0.07 0.06 -0.04 2.12 1.25 2gqiA16 VAL 58 HG13 -0.37 -0.04 -0.09 -0.04 0.97 0.43 2gqiA16 VAL 58 HG23 -0.64 0.02 0.07 -0.04 0.95 0.36 2gqiA16 GLU 59 H -0.30 0.27 0.03 -0.55 8.60 8.06 2gqiA16 GLU 59 HA -0.15 0.06 0.32 -0.75 4.29 3.77 2gqiA16 GLU 59 HB2 -0.09 0.06 0.01 -0.04 2.09 2.04 2gqiA16 GLU 59 HB3 -0.11 0.01 -0.00 -0.04 1.99 1.85 2gqiA16 GLU 59 HG2 -0.16 -0.03 -0.00 -0.04 2.34 2.10 2gqiA16 GLU 59 HG3 -0.13 0.06 -0.23 -0.04 2.34 2.00 2gqiA16 ASP 60 H -0.24 0.03 -0.38 -0.55 8.40 7.26 2gqiA16 ASP 60 HA -0.10 0.16 0.42 -0.75 4.63 4.35 2gqiA16 ASP 60 HB2 -0.17 -0.04 0.05 -0.04 2.71 2.52 2gqiA16 ASP 60 HB3 -0.18 0.01 -0.05 -0.04 2.70 2.44 2gqiA16 LEU 61 H -0.16 0.15 -0.77 -0.55 8.37 7.05 2gqiA16 LEU 61 HA -0.06 0.20 0.86 -0.75 4.35 4.60 2gqiA16 LEU 61 HB2 -0.16 0.12 0.08 -0.04 1.64 1.63 2gqiA16 LEU 61 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.59 2gqiA16 LEU 61 HG -0.27 -0.06 -0.22 -0.04 1.64 1.05 2gqiA16 LEU 61 HD13 -0.82 -0.02 -0.04 -0.04 0.93 0.01 2gqiA16 LEU 61 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.75 2gqiA16 VAL 62 H -0.10 0.07 -0.00 -0.55 8.24 7.66 2gqiA16 VAL 62 HA 0.03 0.05 0.91 -0.75 4.13 4.36 2gqiA16 VAL 62 HB 0.02 -0.11 -0.18 -0.04 2.12 1.81 2gqiA16 VAL 62 HG13 -0.22 -0.00 -0.22 -0.04 0.97 0.49 2gqiA16 VAL 62 HG23 -0.11 0.01 -0.19 -0.04 0.95 0.62 2gqiA16 GLU 63 H 0.02 0.25 0.24 -0.55 8.60 8.56 2gqiA16 GLU 63 HA -0.02 0.25 0.95 -0.75 4.29 4.71 2gqiA16 GLU 63 HB2 -0.00 0.00 0.13 -0.04 2.09 2.18 2gqiA16 GLU 63 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 2gqiA16 GLU 63 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2gqiA16 GLU 63 HG3 0.02 -0.08 0.11 -0.04 2.34 2.36 2gqiA16 GLU 64 H -0.01 0.16 0.16 -0.55 8.60 8.36 2gqiA16 GLU 64 HA -0.00 0.12 0.67 -0.75 4.29 4.32 2gqiA16 GLU 64 HB2 -0.01 0.05 0.02 -0.04 2.09 2.11 2gqiA16 GLU 64 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.03 2gqiA16 GLU 64 HG2 -0.01 -0.04 0.18 -0.04 2.34 2.43 2gqiA16 GLU 64 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.19 2gqiA16 VAL 65 H 0.00 0.38 0.27 -0.55 8.24 8.34 2gqiA16 VAL 65 HA 0.00 0.11 0.80 -0.75 4.13 4.28 2gqiA16 VAL 65 HB 0.00 0.04 -0.00 -0.04 2.12 2.12 2gqiA16 VAL 65 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.78 2gqiA16 VAL 65 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.68 2gqiA16 SER 66 H -0.00 0.16 0.11 -0.55 8.46 8.18 2gqiA16 SER 66 HA -0.00 -0.00 0.41 -0.75 4.49 4.14 2gqiA16 SER 66 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2gqiA16 SER 66 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.92 2gqiA16 GLY 67 H -0.00 0.06 0.20 -0.55 8.43 8.14 2gqiA16 GLY 67 HA2 -0.00 0.14 0.65 -0.51 4.01 4.29 2gqiA16 GLY 67 HA3 -0.00 0.03 0.34 -0.51 4.01 3.87 2gqiA16 PRO 68 HA -0.00 0.04 0.41 -0.51 4.44 4.38 2gqiA16 PRO 68 HB2 -0.00 0.00 -0.08 -0.04 2.28 2.16 2gqiA16 PRO 68 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2gqiA16 PRO 68 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2gqiA16 PRO 68 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 2gqiA16 PRO 68 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 2gqiA16 PRO 68 HD3 -0.00 0.19 0.21 -0.04 3.65 4.00 2gqiA16 SER 69 H -0.00 0.16 0.12 -0.55 8.46 8.19 2gqiA16 SER 69 HA -0.00 0.19 0.93 -0.75 4.49 4.85 2gqiA16 SER 69 HB2 -0.00 0.08 -0.09 -0.04 3.95 3.90 2gqiA16 SER 69 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.96 2gqiA16 SER 70 H 0.00 0.22 0.06 -0.55 8.46 8.20 2gqiA16 SER 70 HA -0.00 0.09 0.78 -0.75 4.49 4.60 2gqiA16 SER 70 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2gqiA16 SER 70 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2gqiA16 GLY 71 H -0.00 0.13 0.08 -0.55 8.43 8.09 2gqiA16 GLY 71 HA2 0.00 0.08 0.10 -0.51 4.01 3.68 2gqiA16 GLY 71 HA3 0.00 0.04 0.19 -0.51 4.01 3.73