============================================================================= 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 3.932 -6.705 3.869 -99.200 -91.000 PHE 27 1.000 1.642 -4.113 -0.546 -99.200 -91.000 PHE 33 1.000 -0.990 -0.453 -2.921 -99.200 -91.000 HIS 36 0.900 -11.662 4.225 -1.018 -99.200 -91.000 TRP 43 1.040 -1.270 -1.277 10.197 -99.200 -91.000 TRP6 43 1.020 -0.754 -2.889 8.554 -99.200 -91.000 TRP 45 1.040 -10.709 -0.897 3.444 -99.200 -91.000 TRP6 45 1.020 -10.528 -3.122 4.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqiA3 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 2gqiA3 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.66 2gqiA3 SER 2 H 0.01 0.10 0.10 -0.55 8.46 8.12 2gqiA3 SER 2 HA 0.01 0.21 0.89 -0.75 4.49 4.84 2gqiA3 SER 2 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 2gqiA3 SER 2 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 2gqiA3 SER 3 H 0.01 0.26 0.14 -0.55 8.46 8.32 2gqiA3 SER 3 HA 0.01 0.10 0.80 -0.75 4.49 4.64 2gqiA3 SER 3 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 2gqiA3 SER 3 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.86 2gqiA3 GLY 4 H 0.01 0.11 0.10 -0.55 8.43 8.10 2gqiA3 GLY 4 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2gqiA3 GLY 4 HA3 0.01 0.16 0.66 -0.51 4.01 4.33 2gqiA3 SER 5 H 0.02 0.08 0.11 -0.55 8.46 8.12 2gqiA3 SER 5 HA 0.03 0.21 0.84 -0.75 4.49 4.82 2gqiA3 SER 5 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 2gqiA3 SER 5 HB3 0.03 0.05 -0.03 -0.04 3.93 3.94 2gqiA3 SER 6 H 0.05 0.31 0.18 -0.55 8.46 8.45 2gqiA3 SER 6 HA 0.02 0.09 0.81 -0.75 4.49 4.65 2gqiA3 SER 6 HB2 0.02 -0.04 -0.07 -0.04 3.95 3.82 2gqiA3 SER 6 HB3 0.02 0.02 -0.09 -0.04 3.93 3.84 2gqiA3 GLY 7 H -0.00 0.10 0.01 -0.55 8.43 7.99 2gqiA3 GLY 7 HA2 -0.09 0.47 0.75 -0.51 4.01 4.63 2gqiA3 GLY 7 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.77 2gqiA3 ARG 8 H -0.03 0.14 0.00 -0.55 8.46 8.03 2gqiA3 ARG 8 HA -0.02 0.06 0.46 -0.75 4.34 4.08 2gqiA3 ARG 8 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 2gqiA3 ARG 8 HB3 -0.02 0.00 0.04 -0.04 1.80 1.78 2gqiA3 ARG 8 HG2 -0.02 -0.07 -0.56 -0.04 1.67 0.97 2gqiA3 ARG 8 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.59 2gqiA3 ARG 8 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.05 2gqiA3 ARG 8 HD3 -0.03 -0.02 -0.19 -0.04 3.22 2.94 2gqiA3 ARG 9 H -0.02 0.16 0.22 -0.55 8.46 8.26 2gqiA3 ARG 9 HA -0.01 0.18 1.02 -0.75 4.34 4.78 2gqiA3 ARG 9 HB2 -0.02 0.10 0.06 -0.04 1.90 1.99 2gqiA3 ARG 9 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.84 2gqiA3 ARG 9 HG2 -0.01 -0.08 -0.18 -0.04 1.67 1.36 2gqiA3 ARG 9 HG3 -0.01 0.05 0.16 -0.04 1.67 1.83 2gqiA3 ARG 9 HD2 -0.04 -0.04 0.04 -0.04 3.22 3.14 2gqiA3 ARG 9 HD3 -0.03 0.03 0.04 -0.04 3.22 3.22 2gqiA3 VAL 10 H 0.06 0.22 0.19 -0.55 8.24 8.16 2gqiA3 VAL 10 HA 0.01 0.24 0.96 -0.75 4.13 4.59 2gqiA3 VAL 10 HB -0.00 -0.04 -0.01 -0.04 2.12 2.03 2gqiA3 VAL 10 HG13 -0.03 0.03 -0.35 -0.04 0.97 0.58 2gqiA3 VAL 10 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.69 2gqiA3 ARG 11 H 0.05 0.45 0.27 -0.55 8.46 8.67 2gqiA3 ARG 11 HA 0.07 0.21 0.80 -0.75 4.34 4.66 2gqiA3 ARG 11 HB2 -0.00 0.04 -0.13 -0.04 1.90 1.76 2gqiA3 ARG 11 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.75 2gqiA3 ARG 11 HG2 0.04 -0.03 -0.55 -0.04 1.67 1.10 2gqiA3 ARG 11 HG3 -0.01 0.28 -0.03 -0.04 1.67 1.87 2gqiA3 ARG 11 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 2gqiA3 ARG 11 HD3 0.02 -0.05 -0.17 -0.04 3.22 2.98 2gqiA3 ALA 12 H 0.23 0.55 -0.05 -0.55 8.40 8.58 2gqiA3 ALA 12 HA 0.15 0.09 0.49 -0.75 4.34 4.32 2gqiA3 ALA 12 HB3 0.43 0.07 0.03 -0.04 1.41 1.90 2gqiA3 ILE 13 H 0.07 0.35 0.42 -0.55 8.25 8.53 2gqiA3 ILE 13 HA 0.05 0.00 0.32 -0.75 4.18 3.80 2gqiA3 ILE 13 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 2gqiA3 ILE 13 HG12 0.02 0.21 -0.03 -0.04 1.49 1.65 2gqiA3 ILE 13 HG13 0.04 0.01 -0.13 -0.04 1.21 1.09 2gqiA3 ILE 13 HG23 0.01 -0.00 0.00 -0.04 0.93 0.91 2gqiA3 ILE 13 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 2gqiA3 LEU 14 H 0.13 0.20 -0.32 -0.55 8.37 7.84 2gqiA3 LEU 14 HA 0.07 0.13 0.73 -0.75 4.35 4.52 2gqiA3 LEU 14 HB2 0.06 -0.04 -0.04 -0.04 1.64 1.58 2gqiA3 LEU 14 HB3 0.06 0.11 0.02 -0.04 1.64 1.79 2gqiA3 LEU 14 HG 0.04 0.18 -0.17 -0.04 1.64 1.65 2gqiA3 LEU 14 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2gqiA3 LEU 14 HD23 0.03 -0.01 0.08 -0.04 0.89 0.94 2gqiA3 PRO 15 HA 0.04 0.09 0.38 -0.51 4.44 4.43 2gqiA3 PRO 15 HB2 -0.03 0.06 0.02 -0.04 2.28 2.29 2gqiA3 PRO 15 HB3 0.01 -0.09 0.19 -0.04 2.02 2.08 2gqiA3 PRO 15 HG2 0.01 0.04 0.07 -0.04 2.03 2.12 2gqiA3 PRO 15 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqiA3 PRO 15 HD2 0.04 0.12 0.23 -0.04 3.68 4.04 2gqiA3 PRO 15 HD3 0.04 0.11 0.20 -0.04 3.65 3.97 2gqiA3 TYR 16 H -0.28 0.49 0.32 -0.55 8.29 8.27 2gqiA3 TYR 16 HA -0.19 0.11 0.66 -0.75 4.56 4.39 2gqiA3 TYR 16 HB2 -0.24 0.12 -0.22 -0.04 3.06 2.68 2gqiA3 TYR 16 HB3 -1.49 -0.08 -0.01 -0.04 2.98 1.36 2gqiA3 TYR 16 HD2 -0.10 0.03 -0.01 -0.04 7.15 7.03 2gqiA3 TYR 16 HE2 0.10 -0.05 0.05 -0.04 6.85 6.91 2gqiA3 THR 17 H -1.08 0.18 0.16 -0.55 8.28 7.00 2gqiA3 THR 17 HA -0.29 0.12 0.97 -0.75 4.39 4.44 2gqiA3 THR 17 HB -0.35 -0.01 0.04 -0.04 4.32 3.96 2gqiA3 THR 17 HG23 -0.15 0.06 -0.09 -0.04 1.22 1.01 2gqiA3 LYS 18 H -0.13 0.08 -0.00 -0.55 8.42 7.81 2gqiA3 LYS 18 HA 0.05 0.06 0.45 -0.75 4.32 4.12 2gqiA3 LYS 18 HB2 0.06 -0.06 -0.74 -0.04 1.87 1.09 2gqiA3 LYS 18 HB3 0.02 -0.15 -0.58 -0.04 1.79 1.04 2gqiA3 LYS 18 HG2 -0.02 -0.09 -0.09 -0.04 1.46 1.22 2gqiA3 LYS 18 HG3 0.00 0.13 -0.54 -0.04 1.46 1.01 2gqiA3 LYS 18 HD2 0.03 0.36 -0.08 -0.04 1.69 1.96 2gqiA3 LYS 18 HD3 0.01 -0.10 -0.05 -0.04 1.68 1.50 2gqiA3 LYS 18 HE2 0.00 -0.09 -0.08 -0.04 2.99 2.78 2gqiA3 LYS 18 HE3 0.02 0.11 -0.04 -0.04 2.99 3.04 2gqiA3 VAL 19 H 0.08 0.04 0.12 -0.55 8.24 7.93 2gqiA3 VAL 19 HA -0.01 0.12 0.42 -0.75 4.13 3.90 2gqiA3 VAL 19 HB 0.04 -0.12 0.05 -0.04 2.12 2.05 2gqiA3 VAL 19 HG13 0.02 0.06 -0.10 -0.04 0.97 0.91 2gqiA3 VAL 19 HG23 0.12 0.00 0.06 -0.04 0.95 1.09 2gqiA3 PRO 20 HA -0.00 0.04 0.45 -0.51 4.44 4.41 2gqiA3 PRO 20 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2gqiA3 PRO 20 HB3 -0.01 0.03 0.10 -0.04 2.02 2.11 2gqiA3 PRO 20 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2gqiA3 PRO 20 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 2gqiA3 PRO 20 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2gqiA3 PRO 20 HD3 -0.02 0.20 0.20 -0.04 3.65 3.98 2gqiA3 ASP 21 H 0.00 0.13 0.20 -0.55 8.40 8.18 2gqiA3 ASP 21 HA 0.00 0.01 0.35 -0.75 4.63 4.24 2gqiA3 ASP 21 HB2 0.00 0.23 0.25 -0.04 2.71 3.14 2gqiA3 ASP 21 HB3 0.00 -0.03 0.19 -0.04 2.70 2.82 2gqiA3 THR 22 H 0.01 0.21 0.04 -0.55 8.28 8.00 2gqiA3 THR 22 HA -0.00 0.14 0.62 -0.75 4.39 4.40 2gqiA3 THR 22 HB -0.03 -0.12 0.10 -0.04 4.32 4.23 2gqiA3 THR 22 HG23 -0.01 0.05 -0.46 -0.04 1.22 0.75 2gqiA3 ASP 23 H 0.01 0.16 0.11 -0.55 8.40 8.13 2gqiA3 ASP 23 HA 0.07 0.22 0.67 -0.75 4.63 4.84 2gqiA3 ASP 23 HB2 0.12 -0.04 0.11 -0.04 2.71 2.86 2gqiA3 ASP 23 HB3 0.27 -0.00 0.20 -0.04 2.70 3.13 2gqiA3 GLU 24 H 0.03 0.02 -0.66 -0.55 8.60 7.44 2gqiA3 GLU 24 HA 0.07 0.01 0.59 -0.75 4.29 4.20 2gqiA3 GLU 24 HB2 0.07 0.11 0.07 -0.04 2.09 2.30 2gqiA3 GLU 24 HB3 0.18 0.05 0.18 -0.04 1.99 2.37 2gqiA3 GLU 24 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2gqiA3 GLU 24 HG3 0.16 0.02 0.10 -0.04 2.34 2.58 2gqiA3 ILE 25 H 0.19 0.21 0.20 -0.55 8.25 8.31 2gqiA3 ILE 25 HA 0.08 0.24 0.83 -0.75 4.18 4.57 2gqiA3 ILE 25 HB 0.14 -0.03 -0.03 -0.04 1.89 1.93 2gqiA3 ILE 25 HG12 0.03 -0.04 -0.19 -0.04 1.49 1.25 2gqiA3 ILE 25 HG13 0.31 -0.02 -0.23 -0.04 1.21 1.23 2gqiA3 ILE 25 HG23 -0.02 0.04 -0.48 -0.04 0.93 0.43 2gqiA3 ILE 25 HD13 0.11 0.01 -0.23 -0.04 0.88 0.72 2gqiA3 SER 26 H 0.11 0.21 0.13 -0.55 8.46 8.36 2gqiA3 SER 26 HA -0.09 0.22 0.94 -0.75 4.49 4.80 2gqiA3 SER 26 HB2 -0.09 0.17 0.18 -0.04 3.95 4.17 2gqiA3 SER 26 HB3 -0.03 -0.10 0.06 -0.04 3.93 3.81 2gqiA3 PHE 27 H -0.61 0.32 0.23 -0.55 8.34 7.72 2gqiA3 PHE 27 HA 0.11 0.13 0.95 -0.75 4.62 5.06 2gqiA3 PHE 27 HB2 0.35 0.11 0.09 -0.04 3.15 3.66 2gqiA3 PHE 27 HB3 0.45 -0.03 -0.04 -0.04 3.06 3.40 2gqiA3 PHE 27 HD2 0.21 0.03 -0.30 -0.04 7.28 7.17 2gqiA3 PHE 27 HE2 0.07 0.09 -0.10 -0.04 7.38 7.39 2gqiA3 PHE 27 HZ -0.23 -0.06 -0.04 -0.04 7.32 6.95 2gqiA3 LEU 28 H 0.21 0.08 0.20 -0.55 8.37 8.31 2gqiA3 LEU 28 HA 0.06 0.19 0.95 -0.75 4.35 4.80 2gqiA3 LEU 28 HB2 0.05 0.01 -0.02 -0.04 1.64 1.64 2gqiA3 LEU 28 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 2gqiA3 LEU 28 HG 0.03 0.03 0.09 -0.04 1.64 1.75 2gqiA3 LEU 28 HD13 0.01 0.01 0.09 -0.04 0.93 1.00 2gqiA3 LEU 28 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 2gqiA3 LYS 29 H 0.06 0.12 0.08 -0.55 8.42 8.13 2gqiA3 LYS 29 HA 0.11 0.26 0.18 -0.75 4.32 4.12 2gqiA3 LYS 29 HB2 0.05 -0.04 0.10 -0.04 1.87 1.95 2gqiA3 LYS 29 HB3 0.04 -0.06 0.19 -0.04 1.79 1.91 2gqiA3 LYS 29 HG2 0.04 -0.03 -0.22 -0.04 1.46 1.20 2gqiA3 LYS 29 HG3 0.05 0.37 -0.08 -0.04 1.46 1.75 2gqiA3 LYS 29 HD2 0.02 -0.06 0.07 -0.04 1.69 1.67 2gqiA3 LYS 29 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 2gqiA3 LYS 29 HE2 0.02 -0.08 0.03 -0.04 2.99 2.92 2gqiA3 LYS 29 HE3 0.02 0.08 0.06 -0.04 2.99 3.12 2gqiA3 GLY 30 H 0.10 0.68 0.27 -0.55 8.43 8.94 2gqiA3 GLY 30 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 2gqiA3 GLY 30 HA3 0.00 0.17 0.84 -0.51 4.01 4.51 2gqiA3 ASP 31 H 0.01 0.25 -0.30 -0.55 8.40 7.82 2gqiA3 ASP 31 HA -0.17 -0.05 0.42 -0.75 4.63 4.07 2gqiA3 ASP 31 HB2 0.02 0.05 0.26 -0.04 2.71 3.00 2gqiA3 ASP 31 HB3 -0.23 -0.08 0.18 -0.04 2.70 2.53 2gqiA3 MET 32 H -0.31 0.01 0.28 -0.55 8.47 7.91 2gqiA3 MET 32 HA -0.35 0.23 0.76 -0.75 4.52 4.41 2gqiA3 MET 32 HB2 -0.19 -0.08 0.19 -0.04 2.15 2.03 2gqiA3 MET 32 HB3 -0.15 -0.00 0.23 -0.04 2.03 2.07 2gqiA3 MET 32 HG2 -0.07 -0.01 0.08 -0.04 2.63 2.58 2gqiA3 MET 32 HG3 -0.08 0.11 0.14 -0.04 2.56 2.69 2gqiA3 MET 32 HE3 -0.04 -0.01 -0.00 -0.04 2.10 2.01 2gqiA3 PHE 33 H -0.07 0.40 0.32 -0.55 8.34 8.44 2gqiA3 PHE 33 HA -0.08 0.12 0.41 -0.75 4.62 4.32 2gqiA3 PHE 33 HB2 -0.13 -0.04 -0.18 -0.04 3.15 2.76 2gqiA3 PHE 33 HB3 -0.14 -0.11 -0.11 -0.04 3.06 2.66 2gqiA3 PHE 33 HD2 -0.16 -0.08 -0.28 -0.04 7.28 6.72 2gqiA3 PHE 33 HE2 -0.19 -0.12 -0.10 -0.04 7.38 6.93 2gqiA3 PHE 33 HZ -0.39 -0.05 -0.05 -0.04 7.32 6.79 2gqiA3 ILE 34 H 0.08 -0.04 -0.01 -0.55 8.25 7.72 2gqiA3 ILE 34 HA -0.07 0.30 0.97 -0.75 4.18 4.63 2gqiA3 ILE 34 HB -0.01 -0.07 0.19 -0.04 1.89 1.96 2gqiA3 ILE 34 HG12 -0.03 0.07 -0.13 -0.04 1.49 1.36 2gqiA3 ILE 34 HG13 -0.00 -0.13 -0.33 -0.04 1.21 0.70 2gqiA3 ILE 34 HG23 -0.30 0.05 -0.11 -0.04 0.93 0.53 2gqiA3 ILE 34 HD13 0.06 0.04 -0.04 -0.04 0.88 0.89 2gqiA3 VAL 35 H -0.06 0.45 0.03 -0.55 8.24 8.11 2gqiA3 VAL 35 HA -0.01 -0.06 0.21 -0.75 4.13 3.52 2gqiA3 VAL 35 HB -0.04 -0.04 0.07 -0.04 2.12 2.07 2gqiA3 VAL 35 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 2gqiA3 VAL 35 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.63 2gqiA3 HIS 36 H 0.17 0.36 0.32 -0.55 8.41 8.72 2gqiA3 HIS 36 HA 0.09 0.25 0.96 -0.75 4.63 5.17 2gqiA3 HIS 36 HB2 0.32 0.16 0.28 -0.04 3.26 3.98 2gqiA3 HIS 36 HB3 0.18 -0.06 0.05 -0.04 3.20 3.33 2gqiA3 HIS 36 HD2 0.11 -0.05 0.05 -0.04 6.97 7.03 2gqiA3 HIS 36 HE1 0.05 -0.03 -0.01 -0.04 7.75 7.71 2gqiA3 ASN 37 H 0.33 0.24 0.29 -0.55 8.53 8.84 2gqiA3 ASN 37 HA 0.12 0.25 0.97 -0.75 4.76 5.35 2gqiA3 ASN 37 HB2 0.17 0.07 0.08 -0.04 2.88 3.16 2gqiA3 ASN 37 HB3 0.25 -0.22 0.11 -0.04 2.79 2.89 2gqiA3 ASN 37 HD21 0.05 -0.08 -0.09 -0.04 7.03 6.88 2gqiA3 ASN 37 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.67 2gqiA3 GLU 38 H 0.08 0.24 0.11 -0.55 8.60 8.47 2gqiA3 GLU 38 HA 0.08 0.17 1.03 -0.75 4.29 4.81 2gqiA3 GLU 38 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 2gqiA3 GLU 38 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 2gqiA3 GLU 38 HG2 0.04 0.02 -0.15 -0.04 2.34 2.20 2gqiA3 GLU 38 HG3 0.05 0.01 -0.32 -0.04 2.34 2.04 2gqiA3 LEU 39 H 0.12 0.38 0.24 -0.55 8.37 8.57 2gqiA3 LEU 39 HA 0.07 0.16 0.90 -0.75 4.35 4.73 2gqiA3 LEU 39 HB2 0.20 0.09 -0.09 -0.04 1.64 1.79 2gqiA3 LEU 39 HB3 0.09 -0.05 0.08 -0.04 1.64 1.72 2gqiA3 LEU 39 HG 0.09 -0.01 -0.32 -0.04 1.64 1.35 2gqiA3 LEU 39 HD13 0.21 0.00 -0.22 -0.04 0.93 0.88 2gqiA3 LEU 39 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2gqiA3 GLU 40 H 0.08 0.10 0.12 -0.55 8.60 8.35 2gqiA3 GLU 40 HA 0.07 0.13 0.62 -0.75 4.29 4.35 2gqiA3 GLU 40 HB2 0.06 -0.10 0.19 -0.04 2.09 2.19 2gqiA3 GLU 40 HB3 0.05 0.06 0.10 -0.04 1.99 2.16 2gqiA3 GLU 40 HG2 0.09 0.04 -0.25 -0.04 2.34 2.18 2gqiA3 GLU 40 HG3 0.05 0.03 -0.00 -0.04 2.34 2.38 2gqiA3 ASP 41 H 0.08 0.15 0.14 -0.55 8.40 8.22 2gqiA3 ASP 41 HA 0.10 0.04 0.31 -0.75 4.63 4.32 2gqiA3 ASP 41 HB2 0.36 0.24 -0.14 -0.04 2.71 3.13 2gqiA3 ASP 41 HB3 0.34 0.02 0.16 -0.04 2.70 3.18 2gqiA3 GLY 42 H 0.02 0.01 -0.24 -0.55 8.43 7.67 2gqiA3 GLY 42 HA2 -0.14 0.02 0.30 -0.51 4.01 3.69 2gqiA3 GLY 42 HA3 -0.29 0.01 0.39 -0.51 4.01 3.60 2gqiA3 TRP 43 H 0.08 0.32 -0.07 -0.55 7.97 7.76 2gqiA3 TRP 43 HA -0.03 0.29 0.63 -0.75 4.62 4.75 2gqiA3 TRP 43 HB2 0.02 0.12 -0.23 -0.04 3.23 3.10 2gqiA3 TRP 43 HB3 0.04 -0.11 -0.11 -0.04 3.23 3.00 2gqiA3 TRP 43 HD1 0.01 -0.01 -0.30 -0.04 7.22 6.88 2gqiA3 TRP 43 HE1 0.01 -0.06 0.00 -0.04 10.20 10.11 2gqiA3 TRP 43 HE3 -0.01 -0.12 -0.35 -0.04 7.59 7.07 2gqiA3 TRP 43 HZ2 0.03 -0.00 -0.01 -0.04 7.44 7.42 2gqiA3 TRP 43 HZ3 0.02 0.16 -0.34 -0.04 7.13 6.93 2gqiA3 TRP 43 HH2 0.07 -0.00 -0.01 -0.04 7.19 7.21 2gqiA3 MET 44 H 0.28 0.28 0.22 -0.55 8.47 8.70 2gqiA3 MET 44 HA 0.18 0.09 0.77 -0.75 4.52 4.81 2gqiA3 MET 44 HB2 0.00 -0.08 -0.03 -0.04 2.15 2.00 2gqiA3 MET 44 HB3 0.07 0.18 0.09 -0.04 2.03 2.32 2gqiA3 MET 44 HG2 0.05 0.24 -0.19 -0.04 2.63 2.69 2gqiA3 MET 44 HG3 -0.01 -0.11 -0.54 -0.04 2.56 1.85 2gqiA3 MET 44 HE3 -0.10 -0.01 -0.20 -0.04 2.10 1.75 2gqiA3 TRP 45 H 0.33 0.23 0.17 -0.55 7.97 8.15 2gqiA3 TRP 45 HA 0.07 0.35 0.72 -0.75 4.62 5.00 2gqiA3 TRP 45 HB2 0.05 -0.01 0.12 -0.04 3.23 3.35 2gqiA3 TRP 45 HB3 0.07 -0.14 0.32 -0.04 3.23 3.43 2gqiA3 TRP 45 HD1 0.09 -0.06 -0.01 -0.04 7.22 7.20 2gqiA3 TRP 45 HE1 0.01 0.01 -0.06 -0.04 10.20 10.12 2gqiA3 TRP 45 HE3 0.01 -0.07 -0.19 -0.04 7.59 7.31 2gqiA3 TRP 45 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.34 2gqiA3 TRP 45 HZ3 -0.01 -0.02 -0.09 -0.04 7.13 6.97 2gqiA3 TRP 45 HH2 0.01 0.05 -0.10 -0.04 7.19 7.10 2gqiA3 VAL 46 H -0.24 0.38 0.45 -0.55 8.24 8.29 2gqiA3 VAL 46 HA 0.01 0.39 0.84 -0.75 4.13 4.62 2gqiA3 VAL 46 HB 0.02 -0.24 -0.21 -0.04 2.12 1.66 2gqiA3 VAL 46 HG13 -0.09 0.02 -0.32 -0.04 0.97 0.54 2gqiA3 VAL 46 HG23 -0.23 0.00 -0.26 -0.04 0.95 0.42 2gqiA3 THR 47 H 0.04 0.01 0.08 -0.55 8.28 7.87 2gqiA3 THR 47 HA -0.10 0.32 0.97 -0.75 4.39 4.84 2gqiA3 THR 47 HB 0.10 -0.02 0.12 -0.04 4.32 4.48 2gqiA3 THR 47 HG23 0.03 0.03 -0.30 -0.04 1.22 0.94 2gqiA3 ASN 48 H 0.07 0.32 0.06 -0.55 8.53 8.44 2gqiA3 ASN 48 HA 0.00 0.17 0.42 -0.75 4.76 4.60 2gqiA3 ASN 48 HB2 0.22 0.11 0.10 -0.04 2.88 3.26 2gqiA3 ASN 48 HB3 0.06 -0.20 0.09 -0.04 2.79 2.70 2gqiA3 ASN 48 HD21 0.29 0.17 0.01 -0.04 7.03 7.45 2gqiA3 ASN 48 HD22 0.15 -0.07 0.16 -0.04 7.74 7.94 2gqiA3 LEU 49 H -0.22 0.27 0.17 -0.55 8.37 8.04 2gqiA3 LEU 49 HA -0.04 0.25 0.64 -0.75 4.35 4.45 2gqiA3 LEU 49 HB2 -0.15 -0.11 0.09 -0.04 1.64 1.42 2gqiA3 LEU 49 HB3 -0.07 0.05 0.01 -0.04 1.64 1.60 2gqiA3 LEU 49 HG -0.10 -0.04 -0.19 -0.04 1.64 1.27 2gqiA3 LEU 49 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.77 2gqiA3 LEU 49 HD23 -0.02 0.04 -0.04 -0.04 0.89 0.84 2gqiA3 ARG 50 H -0.10 -0.03 0.05 -0.55 8.46 7.82 2gqiA3 ARG 50 HA -0.03 0.19 0.51 -0.75 4.34 4.25 2gqiA3 ARG 50 HB2 -0.05 0.01 0.12 -0.04 1.90 1.94 2gqiA3 ARG 50 HB3 -0.03 -0.14 0.22 -0.04 1.80 1.81 2gqiA3 ARG 50 HG2 0.00 0.10 -0.34 -0.04 1.67 1.39 2gqiA3 ARG 50 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 2gqiA3 ARG 50 HD2 0.03 -0.08 0.05 -0.04 3.22 3.18 2gqiA3 ARG 50 HD3 0.02 0.06 -0.04 -0.04 3.22 3.21 2gqiA3 THR 51 H 0.01 -0.00 0.02 -0.55 8.28 7.76 2gqiA3 THR 51 HA 0.02 0.13 0.40 -0.75 4.39 4.19 2gqiA3 THR 51 HB 0.04 0.06 0.03 -0.04 4.32 4.41 2gqiA3 THR 51 HG23 0.05 0.03 0.09 -0.04 1.22 1.35 2gqiA3 ASP 52 H 0.01 -0.12 -0.67 -0.55 8.40 7.07 2gqiA3 ASP 52 HA 0.01 0.32 0.17 -0.75 4.63 4.38 2gqiA3 ASP 52 HB2 0.01 0.07 -0.43 -0.04 2.71 2.32 2gqiA3 ASP 52 HB3 0.01 0.08 0.25 -0.04 2.70 3.01 2gqiA3 GLU 53 H 0.02 -0.04 -0.13 -0.55 8.60 7.91 2gqiA3 GLU 53 HA 0.01 0.23 0.90 -0.75 4.29 4.68 2gqiA3 GLU 53 HB2 0.03 -0.14 -0.06 -0.04 2.09 1.88 2gqiA3 GLU 53 HB3 0.00 0.11 -0.03 -0.04 1.99 2.04 2gqiA3 GLU 53 HG2 0.02 0.09 -0.08 -0.04 2.34 2.33 2gqiA3 GLU 53 HG3 0.02 0.07 -0.37 -0.04 2.34 2.03 2gqiA3 GLN 54 H -0.02 0.16 0.15 -0.55 8.47 8.22 2gqiA3 GLN 54 HA -0.36 0.22 0.95 -0.75 4.36 4.42 2gqiA3 GLN 54 HB2 0.13 -0.01 0.05 -0.04 2.15 2.28 2gqiA3 GLN 54 HB3 -0.35 0.03 0.04 -0.04 2.02 1.70 2gqiA3 GLN 54 HG2 0.07 0.03 -0.09 -0.04 2.40 2.36 2gqiA3 GLN 54 HG3 0.04 -0.06 -0.04 -0.04 2.39 2.28 2gqiA3 GLN 54 HE21 0.14 0.01 -0.05 -0.04 6.97 7.04 2gqiA3 GLN 54 HE22 0.15 -0.01 -0.02 -0.04 7.69 7.77 2gqiA3 GLY 55 H -1.18 0.55 0.34 -0.55 8.43 7.58 2gqiA3 GLY 55 HA2 -0.74 0.12 0.42 -0.51 4.01 3.29 2gqiA3 GLY 55 HA3 -0.30 0.07 0.39 -0.51 4.01 3.66 2gqiA3 LEU 56 H -0.03 0.27 0.16 -0.55 8.37 8.23 2gqiA3 LEU 56 HA 0.13 0.20 0.93 -0.75 4.35 4.86 2gqiA3 LEU 56 HB2 -0.09 -0.02 0.02 -0.04 1.64 1.51 2gqiA3 LEU 56 HB3 0.17 0.01 -0.07 -0.04 1.64 1.70 2gqiA3 LEU 56 HG 0.45 -0.01 -0.30 -0.04 1.64 1.73 2gqiA3 LEU 56 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.72 2gqiA3 LEU 56 HD23 0.35 0.01 -0.20 -0.04 0.89 1.01 2gqiA3 ILE 57 H 0.24 0.30 0.24 -0.55 8.25 8.48 2gqiA3 ILE 57 HA 0.28 0.18 0.88 -0.75 4.18 4.77 2gqiA3 ILE 57 HB -0.52 0.04 -0.03 -0.04 1.89 1.34 2gqiA3 ILE 57 HG12 -0.31 0.04 -0.03 -0.04 1.49 1.15 2gqiA3 ILE 57 HG13 -0.24 -0.05 -0.08 -0.04 1.21 0.80 2gqiA3 ILE 57 HG23 -0.35 0.03 -0.37 -0.04 0.93 0.20 2gqiA3 ILE 57 HD13 -0.87 -0.01 -0.22 -0.04 0.88 -0.26 2gqiA3 VAL 58 H -0.47 0.14 0.16 -0.55 8.24 7.52 2gqiA3 VAL 58 HA -1.04 0.48 0.65 -0.75 4.13 3.47 2gqiA3 VAL 58 HB -1.16 0.09 0.17 -0.04 2.12 1.18 2gqiA3 VAL 58 HG13 -0.44 -0.03 0.09 -0.04 0.97 0.55 2gqiA3 VAL 58 HG23 -0.59 0.01 0.12 -0.04 0.95 0.45 2gqiA3 GLU 59 H -0.40 0.27 -0.01 -0.55 8.60 7.92 2gqiA3 GLU 59 HA -0.21 0.10 0.38 -0.75 4.29 3.81 2gqiA3 GLU 59 HB2 -0.12 0.05 0.08 -0.04 2.09 2.06 2gqiA3 GLU 59 HB3 -0.15 0.01 -0.03 -0.04 1.99 1.78 2gqiA3 GLU 59 HG2 -0.19 -0.09 0.00 -0.04 2.34 2.02 2gqiA3 GLU 59 HG3 -0.14 0.08 -0.29 -0.04 2.34 1.95 2gqiA3 ASP 60 H -0.30 -0.05 -0.74 -0.55 8.40 6.75 2gqiA3 ASP 60 HA -0.12 0.24 0.76 -0.75 4.63 4.75 2gqiA3 ASP 60 HB2 -0.19 -0.04 -0.00 -0.04 2.71 2.44 2gqiA3 ASP 60 HB3 -0.20 0.00 -0.04 -0.04 2.70 2.43 2gqiA3 LEU 61 H -0.23 0.11 -0.11 -0.55 8.37 7.59 2gqiA3 LEU 61 HA -0.06 0.19 0.67 -0.75 4.35 4.39 2gqiA3 LEU 61 HB2 -0.19 -0.01 0.09 -0.04 1.64 1.48 2gqiA3 LEU 61 HB3 0.08 0.04 -0.01 -0.04 1.64 1.71 2gqiA3 LEU 61 HG -0.21 -0.06 -0.08 -0.04 1.64 1.25 2gqiA3 LEU 61 HD13 -0.65 -0.01 0.00 -0.04 0.93 0.24 2gqiA3 LEU 61 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 2gqiA3 VAL 62 H -0.16 0.05 -0.25 -0.55 8.24 7.33 2gqiA3 VAL 62 HA -0.03 0.15 0.82 -0.75 4.13 4.33 2gqiA3 VAL 62 HB -0.07 -0.09 -0.17 -0.04 2.12 1.75 2gqiA3 VAL 62 HG13 -0.47 0.02 -0.25 -0.04 0.97 0.23 2gqiA3 VAL 62 HG23 -0.17 -0.02 -0.22 -0.04 0.95 0.50 2gqiA3 GLU 63 H 0.00 0.44 0.29 -0.55 8.60 8.78 2gqiA3 GLU 63 HA -0.03 0.23 0.92 -0.75 4.29 4.66 2gqiA3 GLU 63 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 2gqiA3 GLU 63 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.89 2gqiA3 GLU 63 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 2gqiA3 GLU 63 HG3 0.00 -0.11 -0.23 -0.04 2.34 1.96 2gqiA3 GLU 64 H -0.02 0.18 0.16 -0.55 8.60 8.38 2gqiA3 GLU 64 HA -0.01 0.14 0.74 -0.75 4.29 4.40 2gqiA3 GLU 64 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 2gqiA3 GLU 64 HB3 -0.02 0.02 0.11 -0.04 1.99 2.06 2gqiA3 GLU 64 HG2 -0.02 -0.03 0.18 -0.04 2.34 2.44 2gqiA3 GLU 64 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 2gqiA3 VAL 65 H -0.01 0.32 0.21 -0.55 8.24 8.22 2gqiA3 VAL 65 HA -0.01 0.20 0.74 -0.75 4.13 4.31 2gqiA3 VAL 65 HB -0.01 -0.01 0.17 -0.04 2.12 2.23 2gqiA3 VAL 65 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 2gqiA3 VAL 65 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 2gqiA3 SER 66 H -0.01 0.09 -0.45 -0.55 8.46 7.54 2gqiA3 SER 66 HA -0.01 0.19 0.90 -0.75 4.49 4.81 2gqiA3 SER 66 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.91 2gqiA3 SER 66 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.01 2gqiA3 GLY 67 H -0.01 0.19 -0.00 -0.55 8.43 8.07 2gqiA3 GLY 67 HA2 -0.01 0.20 0.82 -0.51 4.01 4.52 2gqiA3 GLY 67 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.79 2gqiA3 PRO 68 HA -0.00 0.10 0.43 -0.51 4.44 4.46 2gqiA3 PRO 68 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 2gqiA3 PRO 68 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2gqiA3 PRO 68 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.07 2gqiA3 PRO 68 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2gqiA3 PRO 68 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 2gqiA3 PRO 68 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 2gqiA3 SER 69 H -0.00 0.00 -0.13 -0.55 8.46 7.78 2gqiA3 SER 69 HA -0.00 0.01 0.33 -0.75 4.49 4.07 2gqiA3 SER 69 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 2gqiA3 SER 69 HB3 -0.00 -0.00 -0.05 -0.04 3.93 3.83 2gqiA3 SER 70 H -0.00 0.21 0.21 -0.55 8.46 8.33 2gqiA3 SER 70 HA -0.00 0.09 0.65 -0.75 4.49 4.47 2gqiA3 SER 70 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.89 2gqiA3 SER 70 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.82 2gqiA3 GLY 71 H -0.00 0.15 0.05 -0.55 8.43 8.08 2gqiA3 GLY 71 HA2 -0.00 0.05 0.20 -0.51 4.01 3.76 2gqiA3 GLY 71 HA3 -0.00 0.08 0.19 -0.51 4.01 3.77