============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 11 1.040 27.385 -19.377 20.177 -99.200 -91.000 TRP6 11 1.020 26.672 -18.215 22.108 -99.200 -91.000 HIS 16 0.900 23.302 -14.604 21.057 -99.200 -91.000 TYR 22 0.840 26.657 5.160 8.355 -99.200 -91.000 HIS 41 0.900 18.523 -14.770 19.639 -99.200 -91.000 HIS 47 0.900 17.635 -18.165 22.831 -99.200 -91.000 HIS 48 0.900 12.268 -13.135 24.956 -99.200 -91.000 TYR 51 0.840 18.149 -3.947 26.104 -99.200 -91.000 TYR 55 0.840 24.239 3.616 24.313 -99.200 -91.000 PHE 56 1.000 27.289 10.768 16.536 -99.200 -91.000 PHE 63 1.000 31.577 14.361 29.066 -99.200 -91.000 TYR 65 0.840 25.832 13.911 23.207 -99.200 -91.000 PHE 72 1.000 13.925 -5.283 19.114 -99.200 -91.000 HIS 75 0.900 10.008 -11.239 23.000 -99.200 -91.000 TYR 88 0.840 6.161 -15.558 18.315 -99.200 -91.000 TYR 94 0.840 15.237 3.266 9.498 -99.200 -91.000 PHE 95 1.000 17.765 2.965 17.111 -99.200 -91.000 TYR 106 0.840 30.714 3.571 20.698 -99.200 -91.000 TYR 110 0.840 19.425 -9.013 28.733 -99.200 -91.000 HIS 114 0.900 22.231 -17.567 24.428 -99.200 -91.000 TRP 117 1.040 25.241 -11.059 22.887 -99.200 -91.000 TRP6 117 1.020 26.918 -12.478 22.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqiA1 MET 1 HA -0.02 -0.05 0.22 -0.75 4.52 3.92 1dqiA1 MET 1 HB2 -0.02 -0.06 -0.01 -0.04 2.15 2.01 1dqiA1 MET 1 HB3 -0.03 -0.04 0.03 -0.04 2.03 1.96 1dqiA1 MET 1 HG2 -0.02 0.02 0.04 -0.04 2.63 2.63 1dqiA1 MET 1 HG3 -0.02 0.03 0.04 -0.04 2.56 2.57 1dqiA1 MET 1 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.04 1dqiA1 ILE 2 H -0.03 0.15 0.09 -0.55 8.25 7.92 1dqiA1 ILE 2 HA -0.02 0.14 0.38 -0.75 4.18 3.93 1dqiA1 ILE 2 HB -0.02 0.02 0.11 -0.04 1.89 1.96 1dqiA1 ILE 2 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.36 1dqiA1 ILE 2 HG13 -0.01 0.03 0.08 -0.04 1.21 1.26 1dqiA1 ILE 2 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.75 1dqiA1 ILE 2 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.81 1dqiA1 SER 3 H -0.03 0.06 -0.33 -0.55 8.46 7.61 1dqiA1 SER 3 HA -0.04 0.06 0.32 -0.75 4.49 4.07 1dqiA1 SER 3 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 1dqiA1 SER 3 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.86 1dqiA1 GLU 4 H -0.03 0.46 -0.53 -0.55 8.60 7.96 1dqiA1 GLU 4 HA -0.04 0.06 0.42 -0.75 4.29 3.98 1dqiA1 GLU 4 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.10 1dqiA1 GLU 4 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 1dqiA1 GLU 4 HG2 -0.02 0.07 -0.05 -0.04 2.34 2.30 1dqiA1 GLU 4 HG3 -0.02 -0.07 -0.20 -0.04 2.34 2.01 1dqiA1 THR 5 H -0.04 0.46 -0.44 -0.55 8.28 7.71 1dqiA1 THR 5 HA -0.06 0.18 0.88 -0.75 4.39 4.64 1dqiA1 THR 5 HB -0.02 -0.08 0.16 -0.04 4.32 4.34 1dqiA1 THR 5 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.08 1dqiA1 ILE 6 H -0.08 0.37 -0.15 -0.55 8.25 7.84 1dqiA1 ILE 6 HA -0.20 0.23 0.89 -0.75 4.18 4.35 1dqiA1 ILE 6 HB -0.06 0.02 0.09 -0.04 1.89 1.90 1dqiA1 ILE 6 HG12 -0.02 -0.00 -0.17 -0.04 1.49 1.25 1dqiA1 ILE 6 HG13 -0.04 0.04 -0.13 -0.04 1.21 1.04 1dqiA1 ILE 6 HG23 -0.03 -0.01 -0.31 -0.04 0.93 0.54 1dqiA1 ILE 6 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 1dqiA1 ARG 7 H -0.63 0.66 0.33 -0.55 8.46 8.27 1dqiA1 ARG 7 HA -0.24 0.13 0.84 -0.75 4.34 4.32 1dqiA1 ARG 7 HB2 -2.16 0.10 0.17 -0.04 1.90 -0.02 1dqiA1 ARG 7 HB3 -0.68 -0.08 0.09 -0.04 1.80 1.09 1dqiA1 ARG 7 HG2 -0.28 -0.02 -0.02 -0.04 1.67 1.31 1dqiA1 ARG 7 HG3 -0.51 0.07 -0.14 -0.04 1.67 1.05 1dqiA1 ARG 7 HD2 -0.76 0.09 0.02 -0.04 3.22 2.53 1dqiA1 ARG 7 HD3 -0.25 -0.02 0.02 -0.04 3.22 2.93 1dqiA1 SER 8 H -0.01 0.10 0.24 -0.55 8.46 8.24 1dqiA1 SER 8 HA 0.17 0.28 1.03 -0.75 4.49 5.22 1dqiA1 SER 8 HB2 0.09 0.00 0.14 -0.04 3.95 4.14 1dqiA1 SER 8 HB3 0.05 0.02 -0.08 -0.04 3.93 3.88 1dqiA1 GLY 9 H 0.17 0.09 0.15 -0.55 8.43 8.29 1dqiA1 GLY 9 HA2 0.16 0.16 1.03 -0.51 4.01 4.85 1dqiA1 GLY 9 HA3 0.15 0.04 0.34 -0.51 4.01 4.04 1dqiA1 ASP 10 H 0.12 0.10 0.16 -0.55 8.40 8.23 1dqiA1 ASP 10 HA 0.02 0.07 0.50 -0.75 4.63 4.46 1dqiA1 ASP 10 HB2 -0.03 -0.02 0.12 -0.04 2.71 2.73 1dqiA1 ASP 10 HB3 -0.17 0.19 0.00 -0.04 2.70 2.68 1dqiA1 TRP 11 H -0.33 0.23 0.25 -0.55 7.97 7.57 1dqiA1 TRP 11 HA 0.07 0.14 0.82 -0.75 4.62 4.90 1dqiA1 TRP 11 HB2 0.06 0.01 0.10 -0.04 3.23 3.36 1dqiA1 TRP 11 HB3 0.12 0.04 0.06 -0.04 3.23 3.41 1dqiA1 TRP 11 HD1 0.02 0.27 -0.59 -0.04 7.22 6.87 1dqiA1 TRP 11 HE1 -0.01 -0.00 -0.15 -0.04 10.20 9.99 1dqiA1 TRP 11 HE3 0.28 0.02 0.02 -0.04 7.59 7.87 1dqiA1 TRP 11 HZ2 -0.26 -0.01 -0.06 -0.04 7.44 7.07 1dqiA1 TRP 11 HZ3 0.26 0.06 0.01 -0.04 7.13 7.42 1dqiA1 TRP 11 HH2 -0.67 0.01 -0.02 -0.04 7.19 6.47 1dqiA1 LYS 12 H 0.24 0.13 0.10 -0.55 8.42 8.34 1dqiA1 LYS 12 HA 0.06 -0.01 0.42 -0.75 4.32 4.04 1dqiA1 LYS 12 HB2 0.12 0.01 0.15 -0.04 1.87 2.11 1dqiA1 LYS 12 HB3 0.08 0.03 0.00 -0.04 1.79 1.86 1dqiA1 LYS 12 HG2 0.06 -0.00 0.00 -0.04 1.46 1.48 1dqiA1 LYS 12 HG3 0.09 0.01 0.07 -0.04 1.46 1.59 1dqiA1 LYS 12 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 1dqiA1 LYS 12 HD3 0.03 0.00 0.00 -0.04 1.68 1.68 1dqiA1 LYS 12 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1dqiA1 LYS 12 HE3 0.03 0.00 0.00 -0.04 2.99 2.99 1dqiA1 GLY 13 H 0.01 0.09 0.13 -0.55 8.43 8.11 1dqiA1 GLY 13 HA2 0.06 -0.01 0.33 -0.51 4.01 3.88 1dqiA1 GLY 13 HA3 0.20 0.23 0.88 -0.51 4.01 4.81 1dqiA1 GLU 14 H -0.23 0.43 0.01 -0.55 8.60 8.25 1dqiA1 GLU 14 HA -0.24 0.15 0.67 -0.75 4.29 4.12 1dqiA1 GLU 14 HB2 0.01 0.08 -0.19 -0.04 2.09 1.95 1dqiA1 GLU 14 HB3 -0.51 -0.03 -0.02 -0.04 1.99 1.38 1dqiA1 GLU 14 HG2 -1.01 -0.02 -0.32 -0.04 2.34 0.94 1dqiA1 GLU 14 HG3 -0.45 0.04 0.04 -0.04 2.34 1.93 1dqiA1 LYS 15 H -0.33 0.28 0.07 -0.55 8.42 7.89 1dqiA1 LYS 15 HA -0.41 0.03 0.76 -0.75 4.32 3.94 1dqiA1 LYS 15 HB2 -0.22 0.13 0.14 -0.04 1.87 1.89 1dqiA1 LYS 15 HB3 -0.22 -0.09 0.04 -0.04 1.79 1.49 1dqiA1 LYS 15 HG2 -0.18 -0.06 -0.08 -0.04 1.46 1.10 1dqiA1 LYS 15 HG3 -0.14 0.14 0.05 -0.04 1.46 1.48 1dqiA1 LYS 15 HD2 -0.16 -0.00 0.03 -0.04 1.69 1.52 1dqiA1 LYS 15 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.50 1dqiA1 LYS 15 HE2 -0.10 -0.09 0.02 -0.04 2.99 2.77 1dqiA1 LYS 15 HE3 -0.07 0.06 0.01 -0.04 2.99 2.94 1dqiA1 HIS 16 H -0.60 -0.03 0.23 -0.55 8.41 7.46 1dqiA1 HIS 16 HA -0.67 0.21 0.86 -0.75 4.63 4.27 1dqiA1 HIS 16 HB2 -2.56 -0.04 0.01 -0.04 3.26 0.63 1dqiA1 HIS 16 HB3 -3.08 0.05 -0.14 -0.04 3.20 -0.01 1dqiA1 HIS 16 HD2 -0.57 -0.03 -0.06 -0.04 6.97 6.26 1dqiA1 HIS 16 HE1 -0.73 0.00 -0.10 -0.04 7.75 6.88 1dqiA1 VAL 17 H -0.34 -0.11 0.11 -0.55 8.24 7.35 1dqiA1 VAL 17 HA 0.13 0.16 0.31 -0.75 4.13 3.97 1dqiA1 VAL 17 HB -0.03 -0.13 0.11 -0.04 2.12 2.03 1dqiA1 VAL 17 HG13 0.09 0.07 -0.18 -0.04 0.97 0.91 1dqiA1 VAL 17 HG23 0.18 0.00 -0.09 -0.04 0.95 1.00 1dqiA1 PRO 18 HA 0.03 0.14 0.37 -0.51 4.44 4.47 1dqiA1 PRO 18 HB2 0.13 -0.02 -0.20 -0.04 2.28 2.15 1dqiA1 PRO 18 HB3 0.12 0.02 -0.13 -0.04 2.02 1.99 1dqiA1 PRO 18 HG2 0.15 -0.02 -0.12 -0.04 2.03 1.99 1dqiA1 PRO 18 HG3 0.18 0.03 -0.27 -0.04 2.03 1.93 1dqiA1 PRO 18 HD2 0.19 0.16 -0.10 -0.04 3.68 3.88 1dqiA1 PRO 18 HD3 0.19 0.19 0.01 -0.04 3.65 3.99 1dqiA1 VAL 19 H 0.02 0.68 0.36 -0.55 8.24 8.75 1dqiA1 VAL 19 HA 0.04 0.07 0.64 -0.75 4.13 4.13 1dqiA1 VAL 19 HB 0.01 -0.01 0.17 -0.04 2.12 2.25 1dqiA1 VAL 19 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 1dqiA1 VAL 19 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1dqiA1 ILE 20 H 0.05 0.16 0.15 -0.55 8.25 8.06 1dqiA1 ILE 20 HA 0.08 0.31 1.01 -0.75 4.18 4.83 1dqiA1 ILE 20 HB 0.07 -0.05 -0.04 -0.04 1.89 1.84 1dqiA1 ILE 20 HG12 0.09 0.01 -0.28 -0.04 1.49 1.27 1dqiA1 ILE 20 HG13 0.08 0.07 -0.26 -0.04 1.21 1.07 1dqiA1 ILE 20 HG23 0.09 -0.01 -0.25 -0.04 0.93 0.72 1dqiA1 ILE 20 HD13 0.08 -0.03 -0.34 -0.04 0.88 0.55 1dqiA1 GLU 21 H 0.07 0.73 0.37 -0.55 8.60 9.23 1dqiA1 GLU 21 HA -0.02 0.12 0.81 -0.75 4.29 4.44 1dqiA1 GLU 21 HB2 0.03 -0.00 0.04 -0.04 2.09 2.11 1dqiA1 GLU 21 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 1dqiA1 GLU 21 HG2 -0.02 0.05 -0.09 -0.04 2.34 2.24 1dqiA1 GLU 21 HG3 0.02 -0.05 -0.57 -0.04 2.34 1.70 1dqiA1 TYR 22 H -0.29 0.24 0.21 -0.55 8.29 7.90 1dqiA1 TYR 22 HA -0.04 0.31 0.92 -0.75 4.56 5.00 1dqiA1 TYR 22 HB2 -0.07 0.03 -0.08 -0.04 3.06 2.90 1dqiA1 TYR 22 HB3 -0.06 -0.02 -0.29 -0.04 2.98 2.57 1dqiA1 TYR 22 HD2 -0.04 -0.03 -0.36 -0.04 7.15 6.68 1dqiA1 TYR 22 HE2 -0.03 0.07 -0.08 -0.04 6.85 6.78 1dqiA1 GLU 23 H 0.15 0.57 0.27 -0.55 8.60 9.04 1dqiA1 GLU 23 HA 0.04 0.11 0.81 -0.75 4.29 4.49 1dqiA1 GLU 23 HB2 0.03 0.03 -0.12 -0.04 2.09 1.99 1dqiA1 GLU 23 HB3 0.07 -0.04 0.11 -0.04 1.99 2.09 1dqiA1 GLU 23 HG2 0.05 -0.02 -0.22 -0.04 2.34 2.11 1dqiA1 GLU 23 HG3 0.03 0.02 0.03 -0.04 2.34 2.37 1dqiA1 ARG 24 H 0.11 0.17 0.13 -0.55 8.46 8.32 1dqiA1 ARG 24 HA 0.05 0.23 0.93 -0.75 4.34 4.79 1dqiA1 ARG 24 HB2 0.13 -0.01 0.03 -0.04 1.90 2.01 1dqiA1 ARG 24 HB3 0.07 -0.06 0.17 -0.04 1.80 1.95 1dqiA1 ARG 24 HG2 0.03 -0.07 -0.12 -0.04 1.67 1.47 1dqiA1 ARG 24 HG3 0.01 0.15 -0.12 -0.04 1.67 1.66 1dqiA1 ARG 24 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 1dqiA1 ARG 24 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.06 1dqiA1 GLU 25 H 0.03 0.86 0.24 -0.55 8.60 9.19 1dqiA1 GLU 25 HA 0.03 0.12 0.93 -0.75 4.29 4.61 1dqiA1 GLU 25 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 1dqiA1 GLU 25 HB3 0.03 -0.05 0.09 -0.04 1.99 2.01 1dqiA1 GLU 25 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.29 1dqiA1 GLU 25 HG3 0.03 0.09 -0.07 -0.04 2.34 2.35 1dqiA1 GLY 26 H 0.02 0.19 0.04 -0.55 8.43 8.13 1dqiA1 GLY 26 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1dqiA1 GLY 26 HA3 0.01 0.00 0.53 -0.51 4.01 4.04 1dqiA1 GLU 27 H 0.01 0.12 0.23 -0.55 8.60 8.41 1dqiA1 GLU 27 HA 0.00 0.21 0.60 -0.75 4.29 4.35 1dqiA1 GLU 27 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 1dqiA1 GLU 27 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 1dqiA1 GLU 27 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1dqiA1 GLU 27 HG3 0.00 0.02 -0.23 -0.04 2.34 2.09 1dqiA1 LEU 28 H 0.01 0.41 -0.19 -0.55 8.37 8.05 1dqiA1 LEU 28 HA -0.01 0.23 0.99 -0.75 4.35 4.81 1dqiA1 LEU 28 HB2 0.02 0.13 0.15 -0.04 1.64 1.90 1dqiA1 LEU 28 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 1dqiA1 LEU 28 HG 0.01 -0.09 -0.06 -0.04 1.64 1.46 1dqiA1 LEU 28 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 1dqiA1 LEU 28 HD23 0.01 0.02 -0.18 -0.04 0.89 0.69 1dqiA1 VAL 29 H -0.04 0.81 0.31 -0.55 8.24 8.78 1dqiA1 VAL 29 HA -0.01 0.17 0.95 -0.75 4.13 4.48 1dqiA1 VAL 29 HB -0.16 -0.00 0.16 -0.04 2.12 2.08 1dqiA1 VAL 29 HG13 -0.22 -0.03 -0.25 -0.04 0.97 0.42 1dqiA1 VAL 29 HG23 -0.14 0.02 -0.20 -0.04 0.95 0.58 1dqiA1 LYS 30 H 0.02 0.66 0.28 -0.55 8.42 8.83 1dqiA1 LYS 30 HA -0.13 0.18 0.90 -0.75 4.32 4.52 1dqiA1 LYS 30 HB2 0.07 0.03 0.22 -0.04 1.87 2.15 1dqiA1 LYS 30 HB3 0.02 0.01 -0.01 -0.04 1.79 1.76 1dqiA1 LYS 30 HG2 0.31 0.01 -0.04 -0.04 1.46 1.70 1dqiA1 LYS 30 HG3 0.08 -0.06 -0.11 -0.04 1.46 1.33 1dqiA1 LYS 30 HD2 0.09 0.04 -0.03 -0.04 1.69 1.75 1dqiA1 LYS 30 HD3 0.18 -0.00 -0.04 -0.04 1.68 1.77 1dqiA1 LYS 30 HE2 0.10 -0.02 -0.07 -0.04 2.99 2.96 1dqiA1 LYS 30 HE3 0.06 0.01 -0.05 -0.04 2.99 2.98 1dqiA1 VAL 31 H -0.27 0.77 0.41 -0.55 8.24 8.60 1dqiA1 VAL 31 HA -0.02 0.26 1.20 -0.75 4.13 4.82 1dqiA1 VAL 31 HB 0.06 -0.08 0.06 -0.04 2.12 2.12 1dqiA1 VAL 31 HG13 0.04 0.01 -0.23 -0.04 0.97 0.75 1dqiA1 VAL 31 HG23 -0.10 0.02 -0.24 -0.04 0.95 0.60 1dqiA1 LYS 32 H 0.02 0.79 0.38 -0.55 8.42 9.05 1dqiA1 LYS 32 HA 0.07 0.30 1.10 -0.75 4.32 5.05 1dqiA1 LYS 32 HB2 0.18 -0.05 -0.06 -0.04 1.87 1.90 1dqiA1 LYS 32 HB3 0.08 -0.05 0.09 -0.04 1.79 1.88 1dqiA1 LYS 32 HG2 0.10 0.02 -0.33 -0.04 1.46 1.21 1dqiA1 LYS 32 HG3 0.19 0.03 -0.08 -0.04 1.46 1.56 1dqiA1 LYS 32 HD2 0.14 -0.02 -0.11 -0.04 1.69 1.66 1dqiA1 LYS 32 HD3 0.07 -0.04 -0.12 -0.04 1.68 1.55 1dqiA1 LYS 32 HE2 0.04 -0.01 -0.17 -0.04 2.99 2.82 1dqiA1 LYS 32 HE3 0.07 0.01 -0.14 -0.04 2.99 2.89 1dqiA1 VAL 33 H 0.19 0.85 0.34 -0.55 8.24 9.07 1dqiA1 VAL 33 HA 0.12 0.45 1.02 -0.75 4.13 4.96 1dqiA1 VAL 33 HB 0.34 -0.07 -0.05 -0.04 2.12 2.29 1dqiA1 VAL 33 HG13 0.16 -0.00 -0.31 -0.04 0.97 0.78 1dqiA1 VAL 33 HG23 0.20 -0.01 -0.34 -0.04 0.95 0.76 1dqiA1 GLN 34 H 0.07 0.48 0.24 -0.55 8.47 8.72 1dqiA1 GLN 34 HA 0.04 0.27 0.75 -0.75 4.36 4.67 1dqiA1 GLN 34 HB2 -0.02 0.14 0.09 -0.04 2.15 2.31 1dqiA1 GLN 34 HB3 0.03 -0.05 -0.36 -0.04 2.02 1.60 1dqiA1 GLN 34 HG2 0.00 -0.06 -0.10 -0.04 2.40 2.20 1dqiA1 GLN 34 HG3 -0.03 -0.04 -0.54 -0.04 2.39 1.74 1dqiA1 GLN 34 HE21 -0.02 0.03 -0.12 -0.04 6.97 6.81 1dqiA1 GLN 34 HE22 -0.04 0.11 -0.29 -0.04 7.69 7.43 1dqiA1 VAL 35 H -0.08 0.62 0.22 -0.55 8.24 8.45 1dqiA1 VAL 35 HA -0.09 0.15 0.75 -0.75 4.13 4.18 1dqiA1 VAL 35 HB -0.16 0.01 0.14 -0.04 2.12 2.07 1dqiA1 VAL 35 HG13 -0.30 -0.03 -0.19 -0.04 0.97 0.41 1dqiA1 VAL 35 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 1dqiA1 GLY 36 H -0.13 0.11 -0.01 -0.55 8.43 7.86 1dqiA1 GLY 36 HA2 -0.12 0.06 0.20 -0.51 4.01 3.64 1dqiA1 GLY 36 HA3 -0.10 0.01 0.48 -0.51 4.01 3.89 1dqiA1 LYS 37 H -0.07 0.04 -0.14 -0.55 8.42 7.70 1dqiA1 LYS 37 HA -0.04 0.10 0.14 -0.75 4.32 3.77 1dqiA1 LYS 37 HB2 -0.03 0.02 0.02 -0.04 1.87 1.84 1dqiA1 LYS 37 HB3 -0.04 -0.14 0.06 -0.04 1.79 1.63 1dqiA1 LYS 37 HG2 -0.02 -0.00 -0.19 -0.04 1.46 1.21 1dqiA1 LYS 37 HG3 -0.02 0.04 -0.09 -0.04 1.46 1.34 1dqiA1 LYS 37 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.57 1dqiA1 LYS 37 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1dqiA1 LYS 37 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1dqiA1 LYS 37 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.85 1dqiA1 GLU 38 H -0.05 -0.04 -0.12 -0.55 8.60 7.84 1dqiA1 GLU 38 HA -0.04 0.19 0.68 -0.75 4.29 4.37 1dqiA1 GLU 38 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 1dqiA1 GLU 38 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.87 1dqiA1 GLU 38 HG2 -0.03 0.03 -0.15 -0.04 2.34 2.15 1dqiA1 GLU 38 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1dqiA1 ILE 39 H -0.07 -0.05 -0.13 -0.55 8.25 7.46 1dqiA1 ILE 39 HA -0.06 0.23 0.77 -0.75 4.18 4.36 1dqiA1 ILE 39 HB -0.09 -0.13 0.11 -0.04 1.89 1.74 1dqiA1 ILE 39 HG12 -0.05 -0.13 -0.09 -0.04 1.49 1.18 1dqiA1 ILE 39 HG13 -0.05 -0.02 -0.04 -0.04 1.21 1.06 1dqiA1 ILE 39 HG23 -0.07 0.04 -0.08 -0.04 0.93 0.77 1dqiA1 ILE 39 HD13 -0.04 0.06 -0.15 -0.04 0.88 0.71 1dqiA1 PRO 40 HA -0.09 0.09 0.48 -0.51 4.44 4.41 1dqiA1 PRO 40 HB2 -0.09 0.07 -0.08 -0.04 2.28 2.14 1dqiA1 PRO 40 HB3 -0.08 0.05 0.07 -0.04 2.02 2.03 1dqiA1 PRO 40 HG2 -0.08 -0.04 0.03 -0.04 2.03 1.90 1dqiA1 PRO 40 HG3 -0.07 0.02 0.03 -0.04 2.03 1.98 1dqiA1 PRO 40 HD2 -0.06 0.01 0.22 -0.04 3.68 3.80 1dqiA1 PRO 40 HD3 -0.06 0.33 -0.08 -0.04 3.65 3.80 1dqiA1 HIS 41 H -0.05 0.15 0.17 -0.55 8.41 8.14 1dqiA1 HIS 41 HA -0.26 0.03 0.62 -0.75 4.63 4.26 1dqiA1 HIS 41 HB2 -0.33 0.14 0.12 -0.04 3.26 3.15 1dqiA1 HIS 41 HB3 -0.22 -0.02 0.08 -0.04 3.20 3.00 1dqiA1 HIS 41 HD2 -0.97 0.09 -0.07 -0.04 6.97 5.96 1dqiA1 HIS 41 HE1 -0.36 -0.17 -0.23 -0.04 7.75 6.94 1dqiA1 PRO 42 HA -0.18 0.04 0.40 -0.51 4.44 4.19 1dqiA1 PRO 42 HB2 -0.61 0.02 -0.03 -0.04 2.28 1.63 1dqiA1 PRO 42 HB3 -0.17 -0.02 0.08 -0.04 2.02 1.86 1dqiA1 PRO 42 HG2 -0.33 -0.00 0.04 -0.04 2.03 1.70 1dqiA1 PRO 42 HG3 -0.23 0.08 0.07 -0.04 2.03 1.90 1dqiA1 PRO 42 HD2 -1.91 0.04 0.14 -0.04 3.68 1.91 1dqiA1 PRO 42 HD3 -0.59 0.15 0.24 -0.04 3.65 3.41 1dqiA1 ASN 43 H -0.07 0.11 0.02 -0.55 8.53 8.04 1dqiA1 ASN 43 HA 0.16 0.15 0.86 -0.75 4.76 5.18 1dqiA1 ASN 43 HB2 0.03 0.11 -0.06 -0.04 2.88 2.93 1dqiA1 ASN 43 HB3 -0.04 -0.07 0.17 -0.04 2.79 2.82 1dqiA1 ASN 43 HD21 0.18 0.14 -0.13 -0.04 7.03 7.17 1dqiA1 ASN 43 HD22 0.06 -0.07 -0.18 -0.04 7.74 7.52 1dqiA1 THR 44 H 0.15 0.76 0.13 -0.55 8.28 8.77 1dqiA1 THR 44 HA 0.28 0.21 0.88 -0.75 4.39 5.01 1dqiA1 THR 44 HB 0.13 -0.06 0.16 -0.04 4.32 4.51 1dqiA1 THR 44 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 1dqiA1 THR 45 H 0.20 0.09 0.20 -0.55 8.28 8.22 1dqiA1 THR 45 HA 0.19 0.14 0.45 -0.75 4.39 4.42 1dqiA1 THR 45 HB 0.11 -0.02 0.13 -0.04 4.32 4.50 1dqiA1 THR 45 HG23 0.10 0.01 -0.02 -0.04 1.22 1.27 1dqiA1 GLU 46 H 0.15 -0.02 -0.23 -0.55 8.60 7.96 1dqiA1 GLU 46 HA 0.09 0.18 0.58 -0.75 4.29 4.39 1dqiA1 GLU 46 HB2 0.09 -0.02 -0.01 -0.04 2.09 2.11 1dqiA1 GLU 46 HB3 0.05 0.04 0.02 -0.04 1.99 2.06 1dqiA1 GLU 46 HG2 0.05 0.05 -0.01 -0.04 2.34 2.39 1dqiA1 GLU 46 HG3 0.07 0.03 -0.06 -0.04 2.34 2.33 1dqiA1 HIS 47 H 0.21 0.09 -0.33 -0.55 8.41 7.83 1dqiA1 HIS 47 HA -0.15 0.08 0.74 -0.75 4.63 4.55 1dqiA1 HIS 47 HB2 -0.02 0.06 -0.28 -0.04 3.26 2.97 1dqiA1 HIS 47 HB3 0.00 -0.08 0.02 -0.04 3.20 3.10 1dqiA1 HIS 47 HD2 0.02 -0.11 -0.02 -0.04 6.97 6.82 1dqiA1 HIS 47 HE1 0.13 0.03 -0.05 -0.04 7.75 7.81 1dqiA1 HIS 48 H -0.25 0.13 0.17 -0.55 8.41 7.92 1dqiA1 HIS 48 HA 0.05 0.36 0.65 -0.75 4.63 4.94 1dqiA1 HIS 48 HB2 -0.12 0.10 0.05 -0.04 3.26 3.26 1dqiA1 HIS 48 HB3 -0.03 0.07 -0.16 -0.04 3.20 3.04 1dqiA1 HIS 48 HD2 -0.31 0.05 -0.54 -0.04 6.97 6.13 1dqiA1 HIS 48 HE1 -0.03 0.12 -0.04 -0.04 7.75 7.76 1dqiA1 ILE 49 H 0.09 0.27 0.21 -0.55 8.25 8.27 1dqiA1 ILE 49 HA -0.07 0.08 0.83 -0.75 4.18 4.27 1dqiA1 ILE 49 HB -0.02 0.03 0.19 -0.04 1.89 2.04 1dqiA1 ILE 49 HG12 -0.52 0.04 0.07 -0.04 1.49 1.04 1dqiA1 ILE 49 HG13 -0.35 0.02 0.04 -0.04 1.21 0.89 1dqiA1 ILE 49 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.90 1dqiA1 ILE 49 HD13 -0.63 -0.01 -0.07 -0.04 0.88 0.13 1dqiA1 ARG 50 H 0.10 0.62 0.44 -0.55 8.46 9.06 1dqiA1 ARG 50 HA 0.41 0.23 0.67 -0.75 4.34 4.90 1dqiA1 ARG 50 HB2 0.36 0.00 0.12 -0.04 1.90 2.34 1dqiA1 ARG 50 HB3 0.44 -0.04 0.01 -0.04 1.80 2.16 1dqiA1 ARG 50 HG2 0.20 -0.01 -0.03 -0.04 1.67 1.79 1dqiA1 ARG 50 HG3 0.42 -0.02 -0.06 -0.04 1.67 1.98 1dqiA1 ARG 50 HD2 0.34 -0.03 -0.01 -0.04 3.22 3.48 1dqiA1 ARG 50 HD3 0.40 0.07 -0.03 -0.04 3.22 3.63 1dqiA1 TYR 51 H -0.01 0.20 0.25 -0.55 8.29 8.17 1dqiA1 TYR 51 HA -0.42 0.15 0.65 -0.75 4.56 4.18 1dqiA1 TYR 51 HB2 -0.08 0.08 0.04 -0.04 3.06 3.06 1dqiA1 TYR 51 HB3 -0.01 0.08 -0.19 -0.04 2.98 2.81 1dqiA1 TYR 51 HD2 0.12 0.03 -0.41 -0.04 7.15 6.85 1dqiA1 TYR 51 HE2 0.00 0.02 -0.18 -0.04 6.85 6.65 1dqiA1 ILE 52 H 0.08 0.60 0.34 -0.55 8.25 8.73 1dqiA1 ILE 52 HA 0.29 0.25 0.96 -0.75 4.18 4.92 1dqiA1 ILE 52 HB 0.39 -0.03 -0.01 -0.04 1.89 2.19 1dqiA1 ILE 52 HG12 0.25 0.03 -0.08 -0.04 1.49 1.64 1dqiA1 ILE 52 HG13 0.49 -0.04 -0.44 -0.04 1.21 1.18 1dqiA1 ILE 52 HG23 0.32 -0.02 -0.29 -0.04 0.93 0.90 1dqiA1 ILE 52 HD13 0.29 -0.02 -0.32 -0.04 0.88 0.79 1dqiA1 GLU 53 H 0.29 0.71 0.40 -0.55 8.60 9.45 1dqiA1 GLU 53 HA 0.07 0.19 1.09 -0.75 4.29 4.88 1dqiA1 GLU 53 HB2 0.31 -0.02 0.16 -0.04 2.09 2.49 1dqiA1 GLU 53 HB3 -0.17 0.02 0.05 -0.04 1.99 1.85 1dqiA1 GLU 53 HG2 -0.03 0.00 0.01 -0.04 2.34 2.28 1dqiA1 GLU 53 HG3 0.21 -0.04 -0.25 -0.04 2.34 2.22 1dqiA1 LEU 54 H -0.38 0.60 0.34 -0.55 8.37 8.38 1dqiA1 LEU 54 HA -0.10 0.35 1.15 -0.75 4.35 5.00 1dqiA1 LEU 54 HB2 -1.02 0.01 -0.15 -0.04 1.64 0.45 1dqiA1 LEU 54 HB3 -1.11 -0.10 0.06 -0.04 1.64 0.45 1dqiA1 LEU 54 HG -0.23 0.03 -0.22 -0.04 1.64 1.18 1dqiA1 LEU 54 HD13 -0.09 0.06 -0.08 -0.04 0.93 0.77 1dqiA1 LEU 54 HD23 -0.46 -0.01 -0.17 -0.04 0.89 0.21 1dqiA1 TYR 55 H 0.21 0.78 0.43 -0.55 8.29 9.16 1dqiA1 TYR 55 HA 0.08 0.17 1.14 -0.75 4.56 5.20 1dqiA1 TYR 55 HB2 0.17 -0.05 0.03 -0.04 3.06 3.17 1dqiA1 TYR 55 HB3 0.08 0.00 -0.03 -0.04 2.98 2.99 1dqiA1 TYR 55 HD2 0.04 0.05 -0.32 -0.04 7.15 6.88 1dqiA1 TYR 55 HE2 0.03 0.00 -0.14 -0.04 6.85 6.71 1dqiA1 PHE 56 H 0.35 0.72 0.35 -0.55 8.34 9.20 1dqiA1 PHE 56 HA 0.14 0.29 0.99 -0.75 4.62 5.29 1dqiA1 PHE 56 HB2 0.03 0.01 -0.18 -0.04 3.15 2.97 1dqiA1 PHE 56 HB3 0.12 -0.00 0.04 -0.04 3.06 3.18 1dqiA1 PHE 56 HD2 0.04 0.10 -0.18 -0.04 7.28 7.21 1dqiA1 PHE 56 HE2 0.00 -0.10 -0.36 -0.04 7.38 6.89 1dqiA1 PHE 56 HZ -0.00 -0.02 -0.60 -0.04 7.32 6.67 1dqiA1 LEU 57 H 0.18 0.69 0.22 -0.55 8.37 8.91 1dqiA1 LEU 57 HA -0.22 0.21 0.89 -0.75 4.35 4.47 1dqiA1 LEU 57 HB2 0.15 -0.06 -0.05 -0.04 1.64 1.64 1dqiA1 LEU 57 HB3 0.19 -0.05 0.15 -0.04 1.64 1.90 1dqiA1 LEU 57 HG -0.08 0.09 -0.27 -0.04 1.64 1.35 1dqiA1 LEU 57 HD13 -0.16 0.04 -0.38 -0.04 0.93 0.39 1dqiA1 LEU 57 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 1dqiA1 PRO 58 HA -0.40 0.14 0.49 -0.51 4.44 4.16 1dqiA1 PRO 58 HB2 -0.11 0.01 -0.02 -0.04 2.28 2.11 1dqiA1 PRO 58 HB3 -0.11 0.02 0.08 -0.04 2.02 1.96 1dqiA1 PRO 58 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1dqiA1 PRO 58 HG3 -0.58 0.02 -0.04 -0.04 2.03 1.40 1dqiA1 PRO 58 HD2 -0.28 0.11 0.13 -0.04 3.68 3.60 1dqiA1 PRO 58 HD3 -0.48 0.31 0.03 -0.04 3.65 3.47 1dqiA1 GLU 59 H -0.00 0.70 0.47 -0.55 8.60 9.23 1dqiA1 GLU 59 HA -0.03 -0.01 0.45 -0.75 4.29 3.95 1dqiA1 GLU 59 HB2 0.03 -0.02 -0.01 -0.04 2.09 2.04 1dqiA1 GLU 59 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1dqiA1 GLU 59 HG2 -0.00 0.04 -0.19 -0.04 2.34 2.14 1dqiA1 GLU 59 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1dqiA1 GLY 60 H -0.04 0.12 0.19 -0.55 8.43 8.16 1dqiA1 GLY 60 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.79 1dqiA1 GLY 60 HA3 -0.03 0.07 0.46 -0.51 4.01 4.01 1dqiA1 GLU 61 H -0.09 0.49 -0.31 -0.55 8.60 8.15 1dqiA1 GLU 61 HA -0.09 0.14 0.79 -0.75 4.29 4.37 1dqiA1 GLU 61 HB2 -0.13 0.11 -0.01 -0.04 2.09 2.01 1dqiA1 GLU 61 HB3 -0.09 -0.13 0.10 -0.04 1.99 1.83 1dqiA1 GLU 61 HG2 -0.03 0.02 -0.19 -0.04 2.34 2.11 1dqiA1 GLU 61 HG3 -0.05 0.10 -0.31 -0.04 2.34 2.04 1dqiA1 ASN 62 H -0.27 0.10 0.15 -0.55 8.53 7.97 1dqiA1 ASN 62 HA -0.33 0.24 0.87 -0.75 4.76 4.79 1dqiA1 ASN 62 HB2 -0.91 -0.01 0.07 -0.04 2.88 1.99 1dqiA1 ASN 62 HB3 -0.89 0.00 0.09 -0.04 2.79 1.95 1dqiA1 ASN 62 HD21 -0.14 0.02 -0.02 -0.04 7.03 6.85 1dqiA1 ASN 62 HD22 -0.23 -0.01 0.01 -0.04 7.74 7.46 1dqiA1 PHE 63 H -0.25 0.09 -0.02 -0.55 8.34 7.62 1dqiA1 PHE 63 HA -0.18 0.17 1.07 -0.75 4.62 4.93 1dqiA1 PHE 63 HB2 -0.28 -0.03 0.09 -0.04 3.15 2.89 1dqiA1 PHE 63 HB3 -0.21 0.10 0.01 -0.04 3.06 2.91 1dqiA1 PHE 63 HD2 -0.08 0.01 0.00 -0.04 7.28 7.17 1dqiA1 PHE 63 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 1dqiA1 PHE 63 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 1dqiA1 VAL 64 H -0.08 0.12 0.09 -0.55 8.24 7.82 1dqiA1 VAL 64 HA -0.18 0.12 0.47 -0.75 4.13 3.79 1dqiA1 VAL 64 HB -0.14 0.00 0.01 -0.04 2.12 1.95 1dqiA1 VAL 64 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 1dqiA1 VAL 64 HG23 0.04 0.01 -0.23 -0.04 0.95 0.72 1dqiA1 TYR 65 H 0.08 0.62 0.33 -0.55 8.29 8.77 1dqiA1 TYR 65 HA 0.08 0.17 0.97 -0.75 4.56 5.03 1dqiA1 TYR 65 HB2 0.10 0.02 0.16 -0.04 3.06 3.30 1dqiA1 TYR 65 HB3 0.07 0.06 -0.03 -0.04 2.98 3.04 1dqiA1 TYR 65 HD2 -0.01 -0.01 0.04 -0.04 7.15 7.13 1dqiA1 TYR 65 HE2 -0.00 -0.05 0.00 -0.04 6.85 6.76 1dqiA1 GLN 66 H 0.19 0.18 0.14 -0.55 8.47 8.43 1dqiA1 GLN 66 HA -0.21 0.10 0.79 -0.75 4.36 4.28 1dqiA1 GLN 66 HB2 0.08 -0.01 0.06 -0.04 2.15 2.24 1dqiA1 GLN 66 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1dqiA1 GLN 66 HG2 -0.20 -0.02 -0.22 -0.04 2.40 1.91 1dqiA1 GLN 66 HG3 -0.74 0.06 0.03 -0.04 2.39 1.70 1dqiA1 GLN 66 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.83 1dqiA1 GLN 66 HE22 -0.04 0.01 -0.10 -0.04 7.69 7.52 1dqiA1 VAL 67 H -0.19 0.62 0.40 -0.55 8.24 8.52 1dqiA1 VAL 67 HA -0.00 0.10 0.59 -0.75 4.13 4.06 1dqiA1 VAL 67 HB -0.27 0.01 -0.04 -0.04 2.12 1.78 1dqiA1 VAL 67 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1dqiA1 VAL 67 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.76 1dqiA1 GLY 68 H -0.27 0.36 0.28 -0.55 8.43 8.25 1dqiA1 GLY 68 HA2 0.03 0.11 0.40 -0.51 4.01 4.04 1dqiA1 GLY 68 HA3 0.23 0.07 0.35 -0.51 4.01 4.15 1dqiA1 ARG 69 H 0.13 0.32 0.20 -0.55 8.46 8.56 1dqiA1 ARG 69 HA 0.12 0.21 0.93 -0.75 4.34 4.84 1dqiA1 ARG 69 HB2 -0.06 0.02 -0.08 -0.04 1.90 1.73 1dqiA1 ARG 69 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 1dqiA1 ARG 69 HG2 -0.08 -0.03 -0.34 -0.04 1.67 1.19 1dqiA1 ARG 69 HG3 -0.11 0.04 -0.11 -0.04 1.67 1.45 1dqiA1 ARG 69 HD2 -0.19 -0.00 -0.09 -0.04 3.22 2.89 1dqiA1 ARG 69 HD3 -0.10 -0.02 -0.07 -0.04 3.22 2.99 1dqiA1 VAL 70 H 0.09 0.72 0.31 -0.55 8.24 8.82 1dqiA1 VAL 70 HA -0.10 0.16 1.01 -0.75 4.13 4.45 1dqiA1 VAL 70 HB -0.10 -0.03 0.12 -0.04 2.12 2.06 1dqiA1 VAL 70 HG13 -0.18 0.02 -0.11 -0.04 0.97 0.66 1dqiA1 VAL 70 HG23 -0.25 -0.02 -0.12 -0.04 0.95 0.51 1dqiA1 GLU 71 H -0.15 0.19 0.14 -0.55 8.60 8.23 1dqiA1 GLU 71 HA -0.19 0.23 1.01 -0.75 4.29 4.59 1dqiA1 GLU 71 HB2 -0.04 -0.05 0.11 -0.04 2.09 2.07 1dqiA1 GLU 71 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 1dqiA1 GLU 71 HG2 -0.05 0.04 -0.12 -0.04 2.34 2.17 1dqiA1 GLU 71 HG3 -0.08 -0.07 -0.17 -0.04 2.34 1.98 1dqiA1 PHE 72 H -0.14 0.67 0.18 -0.55 8.34 8.49 1dqiA1 PHE 72 HA 0.03 0.00 0.70 -0.75 4.62 4.60 1dqiA1 PHE 72 HB2 0.22 0.20 0.15 -0.04 3.15 3.67 1dqiA1 PHE 72 HB3 0.08 0.07 -0.07 -0.04 3.06 3.09 1dqiA1 PHE 72 HD2 0.09 0.05 -0.32 -0.04 7.28 7.05 1dqiA1 PHE 72 HE2 0.06 0.06 -0.29 -0.04 7.38 7.18 1dqiA1 PHE 72 HZ 0.09 -0.03 -0.36 -0.04 7.32 6.98 1dqiA1 THR 73 H 0.04 0.13 0.09 -0.55 8.28 7.99 1dqiA1 THR 73 HA 0.09 0.31 0.88 -0.75 4.39 4.91 1dqiA1 THR 73 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 1dqiA1 THR 73 HG23 0.04 0.02 -0.20 -0.04 1.22 1.05 1dqiA1 ALA 74 H -0.27 0.10 -0.00 -0.55 8.40 7.68 1dqiA1 ALA 74 HA -0.25 0.16 0.91 -0.75 4.34 4.41 1dqiA1 ALA 74 HB3 -0.16 0.02 -0.11 -0.04 1.41 1.12 1dqiA1 HIS 75 H -0.22 0.09 0.13 -0.55 8.41 7.86 1dqiA1 HIS 75 HA -0.02 0.22 0.77 -0.75 4.63 4.85 1dqiA1 HIS 75 HB2 -0.20 -0.05 -0.01 -0.04 3.26 2.96 1dqiA1 HIS 75 HB3 -0.05 0.09 -0.22 -0.04 3.20 2.98 1dqiA1 HIS 75 HD2 -0.33 -0.00 -0.21 -0.04 6.97 6.38 1dqiA1 HIS 75 HE1 0.13 0.19 -0.04 -0.04 7.75 7.99 1dqiA1 GLY 76 H -0.60 0.54 0.12 -0.55 8.43 7.95 1dqiA1 GLY 76 HA2 -0.68 -0.09 0.35 -0.51 4.01 3.08 1dqiA1 GLY 76 HA3 -0.35 0.09 0.52 -0.51 4.01 3.76 1dqiA1 GLU 77 H -0.08 0.08 -0.34 -0.55 8.60 7.72 1dqiA1 GLU 77 HA -0.00 0.02 0.50 -0.75 4.29 4.06 1dqiA1 GLU 77 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1dqiA1 GLU 77 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 1dqiA1 GLU 77 HG2 -0.04 0.00 -0.03 -0.04 2.34 2.24 1dqiA1 GLU 77 HG3 0.01 0.09 -0.01 -0.04 2.34 2.38 1dqiA1 SER 78 H -0.00 0.39 0.21 -0.55 8.46 8.51 1dqiA1 SER 78 HA -0.02 0.12 0.46 -0.75 4.49 4.30 1dqiA1 SER 78 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 1dqiA1 SER 78 HB3 -0.03 0.03 -0.39 -0.04 3.93 3.49 1dqiA1 VAL 79 H -0.00 0.21 0.14 -0.55 8.24 8.03 1dqiA1 VAL 79 HA 0.01 0.10 0.42 -0.75 4.13 3.90 1dqiA1 VAL 79 HB 0.00 0.04 0.12 -0.04 2.12 2.24 1dqiA1 VAL 79 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1dqiA1 VAL 79 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.89 1dqiA1 ASN 80 H 0.00 -0.00 -0.55 -0.55 8.53 7.44 1dqiA1 ASN 80 HA 0.01 0.19 0.73 -0.75 4.76 4.92 1dqiA1 ASN 80 HB2 0.00 -0.02 -0.02 -0.04 2.88 2.80 1dqiA1 ASN 80 HB3 0.01 0.05 0.13 -0.04 2.79 2.93 1dqiA1 ASN 80 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.96 1dqiA1 ASN 80 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 1dqiA1 GLY 81 H 0.01 0.37 -0.39 -0.55 8.43 7.88 1dqiA1 GLY 81 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1dqiA1 GLY 81 HA3 0.02 0.25 0.79 -0.51 4.01 4.56 1dqiA1 PRO 82 HA 0.04 -0.06 0.52 -0.51 4.44 4.43 1dqiA1 PRO 82 HB2 0.07 -0.02 0.02 -0.04 2.28 2.30 1dqiA1 PRO 82 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 1dqiA1 PRO 82 HG2 0.04 0.07 0.08 -0.04 2.03 2.19 1dqiA1 PRO 82 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1dqiA1 PRO 82 HD2 0.03 0.16 0.22 -0.04 3.68 4.05 1dqiA1 PRO 82 HD3 0.03 0.11 0.17 -0.04 3.65 3.92 1dqiA1 ASN 83 H 0.06 0.03 -0.02 -0.55 8.53 8.06 1dqiA1 ASN 83 HA 0.18 -0.07 0.39 -0.75 4.76 4.51 1dqiA1 ASN 83 HB2 0.09 0.25 0.03 -0.04 2.88 3.21 1dqiA1 ASN 83 HB3 0.16 0.02 0.21 -0.04 2.79 3.15 1dqiA1 ASN 83 HD21 0.10 -0.13 0.01 -0.04 7.03 6.98 1dqiA1 ASN 83 HD22 0.08 0.17 -0.16 -0.04 7.74 7.79 1dqiA1 THR 84 H 0.01 0.42 0.03 -0.55 8.28 8.20 1dqiA1 THR 84 HA 0.05 0.23 0.96 -0.75 4.39 4.88 1dqiA1 THR 84 HB 0.02 -0.05 -0.02 -0.04 4.32 4.22 1dqiA1 THR 84 HG23 0.03 0.12 -0.39 -0.04 1.22 0.94 1dqiA1 SER 85 H -0.07 0.44 0.14 -0.55 8.46 8.43 1dqiA1 SER 85 HA -0.03 0.14 0.49 -0.75 4.49 4.33 1dqiA1 SER 85 HB2 -0.09 0.01 0.06 -0.04 3.95 3.89 1dqiA1 SER 85 HB3 -0.09 0.22 -0.19 -0.04 3.93 3.84 1dqiA1 ASP 86 H -0.00 0.06 -0.28 -0.55 8.40 7.63 1dqiA1 ASP 86 HA 0.25 0.02 0.17 -0.75 4.63 4.32 1dqiA1 ASP 86 HB2 0.06 0.03 -0.19 -0.04 2.71 2.56 1dqiA1 ASP 86 HB3 0.03 0.20 0.12 -0.04 2.70 3.01 1dqiA1 VAL 87 H -0.32 -0.03 -0.39 -0.55 8.24 6.96 1dqiA1 VAL 87 HA -0.02 0.23 0.80 -0.75 4.13 4.39 1dqiA1 VAL 87 HB -0.17 -0.11 0.03 -0.04 2.12 1.82 1dqiA1 VAL 87 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 1dqiA1 VAL 87 HG23 -0.05 0.10 -0.20 -0.04 0.95 0.76 1dqiA1 TYR 88 H 0.12 0.33 0.03 -0.55 8.29 8.22 1dqiA1 TYR 88 HA -0.09 0.18 0.61 -0.75 4.56 4.51 1dqiA1 TYR 88 HB2 -0.02 -0.00 -0.05 -0.04 3.06 2.95 1dqiA1 TYR 88 HB3 -0.01 0.13 -0.10 -0.04 2.98 2.97 1dqiA1 TYR 88 HD2 0.03 0.07 -0.29 -0.04 7.15 6.91 1dqiA1 TYR 88 HE2 0.03 -0.01 -0.17 -0.04 6.85 6.66 1dqiA1 THR 89 H -0.08 0.71 0.23 -0.55 8.28 8.60 1dqiA1 THR 89 HA 0.02 0.11 0.91 -0.75 4.39 4.68 1dqiA1 THR 89 HB 0.05 0.02 0.13 -0.04 4.32 4.48 1dqiA1 THR 89 HG23 0.17 0.06 0.03 -0.04 1.22 1.44 1dqiA1 GLU 90 H -0.03 0.12 0.16 -0.55 8.60 8.30 1dqiA1 GLU 90 HA -0.12 0.16 0.50 -0.75 4.29 4.09 1dqiA1 GLU 90 HB2 -0.08 -0.05 0.10 -0.04 2.09 2.02 1dqiA1 GLU 90 HB3 -0.12 0.06 -0.04 -0.04 1.99 1.85 1dqiA1 GLU 90 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.25 1dqiA1 GLU 90 HG3 -0.05 -0.00 0.00 -0.04 2.34 2.25 1dqiA1 PRO 91 HA -2.45 0.11 0.41 -0.51 4.44 2.00 1dqiA1 PRO 91 HB2 -0.27 -0.12 0.23 -0.04 2.28 2.08 1dqiA1 PRO 91 HB3 -0.40 0.05 0.10 -0.04 2.02 1.73 1dqiA1 PRO 91 HG2 -0.19 0.21 0.19 -0.04 2.03 2.20 1dqiA1 PRO 91 HG3 -0.17 0.02 0.14 -0.04 2.03 1.97 1dqiA1 PRO 91 HD2 -0.17 0.10 0.15 -0.04 3.68 3.71 1dqiA1 PRO 91 HD3 -0.16 0.18 0.25 -0.04 3.65 3.88 1dqiA1 ILE 92 H -0.40 0.65 0.04 -0.55 8.25 7.99 1dqiA1 ILE 92 HA -0.01 0.18 0.97 -0.75 4.18 4.56 1dqiA1 ILE 92 HB -0.04 -0.01 0.03 -0.04 1.89 1.84 1dqiA1 ILE 92 HG12 -0.04 0.01 -0.15 -0.04 1.49 1.28 1dqiA1 ILE 92 HG13 -0.12 -0.07 -0.58 -0.04 1.21 0.40 1dqiA1 ILE 92 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1dqiA1 ILE 92 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.68 1dqiA1 ALA 93 H 0.16 0.95 0.34 -0.55 8.40 9.30 1dqiA1 ALA 93 HA 0.07 0.16 0.99 -0.75 4.34 4.82 1dqiA1 ALA 93 HB3 0.15 -0.01 -0.07 -0.04 1.41 1.44 1dqiA1 TYR 94 H -0.18 0.25 0.18 -0.55 8.29 7.99 1dqiA1 TYR 94 HA -0.01 0.38 1.08 -0.75 4.56 5.26 1dqiA1 TYR 94 HB2 -0.05 -0.02 -0.12 -0.04 3.06 2.84 1dqiA1 TYR 94 HB3 -0.10 -0.03 0.03 -0.04 2.98 2.85 1dqiA1 TYR 94 HD2 -0.00 -0.03 -0.21 -0.04 7.15 6.88 1dqiA1 TYR 94 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.66 1dqiA1 PHE 95 H -0.20 0.72 0.34 -0.55 8.34 8.64 1dqiA1 PHE 95 HA 0.02 0.16 0.87 -0.75 4.62 4.92 1dqiA1 PHE 95 HB2 -0.10 -0.04 0.00 -0.04 3.15 2.98 1dqiA1 PHE 95 HB3 -0.04 0.04 -0.11 -0.04 3.06 2.90 1dqiA1 PHE 95 HD2 -0.03 0.09 -0.23 -0.04 7.28 7.08 1dqiA1 PHE 95 HE2 0.03 -0.05 -0.41 -0.04 7.38 6.90 1dqiA1 PHE 95 HZ 0.05 0.07 -0.33 -0.04 7.32 7.06 1dqiA1 VAL 96 H 0.12 0.23 0.09 -0.55 8.24 8.13 1dqiA1 VAL 96 HA 0.02 0.17 0.92 -0.75 4.13 4.48 1dqiA1 VAL 96 HB 0.08 0.00 0.17 -0.04 2.12 2.33 1dqiA1 VAL 96 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1dqiA1 VAL 96 HG23 0.20 -0.00 -0.10 -0.04 0.95 1.01 1dqiA1 LEU 97 H -0.03 0.78 0.24 -0.55 8.37 8.82 1dqiA1 LEU 97 HA -0.01 0.14 0.89 -0.75 4.35 4.62 1dqiA1 LEU 97 HB2 -0.07 -0.02 -0.08 -0.04 1.64 1.43 1dqiA1 LEU 97 HB3 -0.11 0.13 0.13 -0.04 1.64 1.74 1dqiA1 LEU 97 HG -0.16 -0.02 -0.40 -0.04 1.64 1.02 1dqiA1 LEU 97 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.73 1dqiA1 LEU 97 HD23 -0.43 -0.01 -0.16 -0.04 0.89 0.25 1dqiA1 LYS 98 H -0.01 0.20 0.15 -0.55 8.42 8.20 1dqiA1 LYS 98 HA -0.02 0.27 0.97 -0.75 4.32 4.79 1dqiA1 LYS 98 HB2 0.00 -0.03 0.02 -0.04 1.87 1.83 1dqiA1 LYS 98 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.93 1dqiA1 LYS 98 HG2 -0.00 -0.03 -0.18 -0.04 1.46 1.21 1dqiA1 LYS 98 HG3 -0.00 0.07 -0.07 -0.04 1.46 1.42 1dqiA1 LYS 98 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1dqiA1 LYS 98 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1dqiA1 LYS 98 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1dqiA1 LYS 98 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1dqiA1 THR 99 H -0.03 0.69 0.30 -0.55 8.28 8.68 1dqiA1 THR 99 HA 0.01 0.03 0.54 -0.75 4.39 4.23 1dqiA1 THR 99 HB 0.02 0.12 -0.22 -0.04 4.32 4.20 1dqiA1 THR 99 HG23 -0.19 0.03 -0.27 -0.04 1.22 0.75 1dqiA1 LYS 100 H 0.04 0.09 0.16 -0.55 8.42 8.16 1dqiA1 LYS 100 HA 0.01 0.27 0.84 -0.75 4.32 4.68 1dqiA1 LYS 100 HB2 0.03 -0.03 0.05 -0.04 1.87 1.87 1dqiA1 LYS 100 HB3 0.02 0.01 0.14 -0.04 1.79 1.91 1dqiA1 LYS 100 HG2 0.01 0.11 -0.10 -0.04 1.46 1.43 1dqiA1 LYS 100 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.29 1dqiA1 LYS 100 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1dqiA1 LYS 100 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1dqiA1 LYS 100 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1dqiA1 LYS 100 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1dqiA1 LYS 101 H 0.09 -0.06 -0.01 -0.55 8.42 7.88 1dqiA1 LYS 101 HA 0.09 0.13 0.62 -0.75 4.32 4.41 1dqiA1 LYS 101 HB2 0.32 -0.02 0.02 -0.04 1.87 2.15 1dqiA1 LYS 101 HB3 0.21 0.08 0.11 -0.04 1.79 2.15 1dqiA1 LYS 101 HG2 0.08 0.05 0.03 -0.04 1.46 1.58 1dqiA1 LYS 101 HG3 0.09 -0.11 0.02 -0.04 1.46 1.42 1dqiA1 LYS 101 HD2 0.13 0.00 0.02 -0.04 1.69 1.80 1dqiA1 LYS 101 HD3 0.07 0.03 0.03 -0.04 1.68 1.76 1dqiA1 LYS 101 HE2 0.05 0.02 0.00 -0.04 2.99 3.03 1dqiA1 LYS 101 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 1dqiA1 LYS 102 H 0.12 0.14 0.24 -0.55 8.42 8.36 1dqiA1 LYS 102 HA 0.08 0.26 0.77 -0.75 4.32 4.67 1dqiA1 LYS 102 HB2 0.06 -0.07 0.09 -0.04 1.87 1.90 1dqiA1 LYS 102 HB3 0.05 0.15 0.24 -0.04 1.79 2.19 1dqiA1 LYS 102 HG2 0.02 0.11 -0.16 -0.04 1.46 1.39 1dqiA1 LYS 102 HG3 0.04 0.00 -0.14 -0.04 1.46 1.33 1dqiA1 LYS 102 HD2 0.03 -0.08 0.05 -0.04 1.69 1.65 1dqiA1 LYS 102 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 1dqiA1 LYS 102 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1dqiA1 LYS 102 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1dqiA1 GLY 103 H 0.12 0.65 0.30 -0.55 8.43 8.95 1dqiA1 GLY 103 HA2 0.07 -0.02 0.38 -0.51 4.01 3.93 1dqiA1 GLY 103 HA3 0.17 0.15 0.67 -0.51 4.01 4.49 1dqiA1 LYS 104 H 0.09 0.60 0.23 -0.55 8.42 8.79 1dqiA1 LYS 104 HA -0.05 0.15 1.14 -0.75 4.32 4.82 1dqiA1 LYS 104 HB2 -0.10 -0.01 -0.07 -0.04 1.87 1.65 1dqiA1 LYS 104 HB3 -0.13 -0.00 0.09 -0.04 1.79 1.71 1dqiA1 LYS 104 HG2 -1.40 -0.04 -0.23 -0.04 1.46 -0.25 1dqiA1 LYS 104 HG3 -0.50 0.14 -0.08 -0.04 1.46 0.99 1dqiA1 LYS 104 HD2 -0.26 -0.00 -0.14 -0.04 1.69 1.25 1dqiA1 LYS 104 HD3 -0.14 -0.03 -0.14 -0.04 1.68 1.33 1dqiA1 LYS 104 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1dqiA1 LYS 104 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.82 1dqiA1 LEU 105 H -0.11 0.71 0.37 -0.55 8.37 8.79 1dqiA1 LEU 105 HA 0.13 0.31 1.07 -0.75 4.35 5.11 1dqiA1 LEU 105 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.64 1dqiA1 LEU 105 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 1dqiA1 LEU 105 HG -0.18 -0.10 -0.23 -0.04 1.64 1.09 1dqiA1 LEU 105 HD13 -0.28 0.00 -0.19 -0.04 0.93 0.42 1dqiA1 LEU 105 HD23 -0.18 0.02 -0.09 -0.04 0.89 0.60 1dqiA1 TYR 106 H 0.34 0.56 0.33 -0.55 8.29 8.97 1dqiA1 TYR 106 HA 0.09 0.28 1.21 -0.75 4.56 5.39 1dqiA1 TYR 106 HB2 0.15 -0.10 -0.01 -0.04 3.06 3.06 1dqiA1 TYR 106 HB3 0.07 0.08 0.06 -0.04 2.98 3.15 1dqiA1 TYR 106 HD2 0.07 0.02 -0.17 -0.04 7.15 7.03 1dqiA1 TYR 106 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 1dqiA1 ALA 107 H 0.22 0.69 0.41 -0.55 8.40 9.17 1dqiA1 ALA 107 HA 0.21 0.37 1.14 -0.75 4.34 5.30 1dqiA1 ALA 107 HB3 0.15 -0.01 -0.06 -0.04 1.41 1.44 1dqiA1 LEU 108 H 0.27 0.52 0.34 -0.55 8.37 8.96 1dqiA1 LEU 108 HA 0.21 0.38 1.13 -0.75 4.35 5.33 1dqiA1 LEU 108 HB2 0.25 -0.05 -0.07 -0.04 1.64 1.73 1dqiA1 LEU 108 HB3 0.39 -0.09 0.12 -0.04 1.64 2.02 1dqiA1 LEU 108 HG 0.26 0.01 -0.11 -0.04 1.64 1.77 1dqiA1 LEU 108 HD13 0.11 0.09 0.03 -0.04 0.93 1.12 1dqiA1 LEU 108 HD23 0.12 -0.02 -0.08 -0.04 0.89 0.87 1dqiA1 SER 109 H 0.23 0.72 0.43 -0.55 8.46 9.30 1dqiA1 SER 109 HA 0.06 0.26 1.07 -0.75 4.49 5.13 1dqiA1 SER 109 HB2 0.08 0.02 0.14 -0.04 3.95 4.16 1dqiA1 SER 109 HB3 0.16 -0.07 -0.05 -0.04 3.93 3.92 1dqiA1 TYR 110 H -0.22 0.34 0.30 -0.55 8.29 8.17 1dqiA1 TYR 110 HA 0.06 0.35 1.04 -0.75 4.56 5.25 1dqiA1 TYR 110 HB2 -0.28 0.01 -0.21 -0.04 3.06 2.55 1dqiA1 TYR 110 HB3 -0.93 -0.10 0.07 -0.04 2.98 1.99 1dqiA1 TYR 110 HD2 0.05 -0.06 -0.23 -0.04 7.15 6.86 1dqiA1 TYR 110 HE2 0.08 -0.04 -0.07 -0.04 6.85 6.77 1dqiA1 CYS 111 H -0.13 0.72 0.21 -0.55 8.50 8.75 1dqiA1 CYS 111 HA -0.16 0.18 0.87 -0.75 4.58 4.72 1dqiA1 CYS 111 HB2 0.08 0.09 0.01 -0.04 2.97 3.11 1dqiA1 CYS 111 HB3 0.12 0.02 0.05 -0.04 2.97 3.12 1dqiA1 ASN 112 H -0.25 0.64 0.34 -0.55 8.53 8.71 1dqiA1 ASN 112 HA -0.38 0.07 0.34 -0.75 4.76 4.04 1dqiA1 ASN 112 HB2 -0.12 0.02 0.13 -0.04 2.88 2.86 1dqiA1 ASN 112 HB3 -0.37 0.06 0.14 -0.04 2.79 2.57 1dqiA1 ASN 112 HD21 -0.20 0.29 -0.37 -0.04 7.03 6.71 1dqiA1 ASN 112 HD22 -0.19 -0.01 -0.05 -0.04 7.74 7.44 1dqiA1 ILE 113 H -0.18 -0.07 -0.29 -0.55 8.25 7.16 1dqiA1 ILE 113 HA -0.13 0.27 1.01 -0.75 4.18 4.58 1dqiA1 ILE 113 HB -0.28 0.01 0.14 -0.04 1.89 1.73 1dqiA1 ILE 113 HG12 -0.50 -0.12 0.01 -0.04 1.49 0.83 1dqiA1 ILE 113 HG13 -1.25 0.04 -0.28 -0.04 1.21 -0.32 1dqiA1 ILE 113 HG23 -0.17 0.00 -0.08 -0.04 0.93 0.65 1dqiA1 ILE 113 HD13 -0.84 0.02 -0.04 -0.04 0.88 -0.02 1dqiA1 HIS 114 H -0.05 0.03 -0.11 -0.55 8.41 7.73 1dqiA1 HIS 114 HA 0.15 0.26 0.97 -0.75 4.63 5.25 1dqiA1 HIS 114 HB2 0.09 -0.06 0.04 -0.04 3.26 3.29 1dqiA1 HIS 114 HB3 0.20 0.04 0.15 -0.04 3.20 3.55 1dqiA1 HIS 114 HD2 0.29 0.09 -0.02 -0.04 6.97 7.29 1dqiA1 HIS 114 HE1 0.28 0.00 -0.07 -0.04 7.75 7.91 1dqiA1 GLY 115 H -0.03 0.12 -0.14 -0.55 8.43 7.84 1dqiA1 GLY 115 HA2 0.18 0.01 0.34 -0.51 4.01 4.03 1dqiA1 GLY 115 HA3 0.04 0.12 0.41 -0.51 4.01 4.07 1dqiA1 LEU 116 H 0.00 0.23 0.29 -0.55 8.37 8.35 1dqiA1 LEU 116 HA 0.25 0.24 0.94 -0.75 4.35 5.02 1dqiA1 LEU 116 HB2 -0.02 0.10 0.09 -0.04 1.64 1.77 1dqiA1 LEU 116 HB3 0.07 -0.00 0.05 -0.04 1.64 1.71 1dqiA1 LEU 116 HG 0.22 -0.08 -0.02 -0.04 1.64 1.73 1dqiA1 LEU 116 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1dqiA1 LEU 116 HD23 0.22 0.01 -0.07 -0.04 0.89 1.01 1dqiA1 TRP 117 H 0.28 0.60 0.49 -0.55 7.97 8.79 1dqiA1 TRP 117 HA 0.03 0.29 0.99 -0.75 4.62 5.18 1dqiA1 TRP 117 HB2 0.02 -0.03 -0.01 -0.04 3.23 3.16 1dqiA1 TRP 117 HB3 0.02 -0.02 -0.06 -0.04 3.23 3.13 1dqiA1 TRP 117 HD1 -0.08 0.05 -0.26 -0.04 7.22 6.89 1dqiA1 TRP 117 HE1 -0.39 0.18 -0.16 -0.04 10.20 9.79 1dqiA1 TRP 117 HE3 -0.01 0.04 -0.28 -0.04 7.59 7.30 1dqiA1 TRP 117 HZ2 -0.42 0.02 -0.00 -0.04 7.44 6.99 1dqiA1 TRP 117 HZ3 -0.03 0.11 -0.46 -0.04 7.13 6.72 1dqiA1 TRP 117 HH2 -0.10 -0.01 0.01 -0.04 7.19 7.06 1dqiA1 GLU 118 H 0.23 0.55 0.42 -0.55 8.60 9.26 1dqiA1 GLU 118 HA 0.19 0.36 1.13 -0.75 4.29 5.22 1dqiA1 GLU 118 HB2 0.13 -0.00 0.19 -0.04 2.09 2.36 1dqiA1 GLU 118 HB3 0.09 -0.06 -0.13 -0.04 1.99 1.85 1dqiA1 GLU 118 HG2 0.06 0.06 -0.21 -0.04 2.34 2.21 1dqiA1 GLU 118 HG3 0.11 -0.01 -0.27 -0.04 2.34 2.13 1dqiA1 ASN 119 H 0.17 0.49 0.49 -0.55 8.53 9.13 1dqiA1 ASN 119 HA 0.11 0.08 0.60 -0.75 4.76 4.79 1dqiA1 ASN 119 HB2 0.12 0.05 -0.13 -0.04 2.88 2.87 1dqiA1 ASN 119 HB3 0.10 -0.01 0.04 -0.04 2.79 2.88 1dqiA1 ASN 119 HD21 0.05 -0.08 0.07 -0.04 7.03 7.03 1dqiA1 ASN 119 HD22 0.06 0.35 0.03 -0.04 7.74 8.14 1dqiA1 GLU 120 H 0.06 0.32 0.30 -0.55 8.60 8.73 1dqiA1 GLU 120 HA -0.00 0.26 0.87 -0.75 4.29 4.67 1dqiA1 GLU 120 HB2 -0.32 0.06 0.09 -0.04 2.09 1.87 1dqiA1 GLU 120 HB3 0.06 -0.00 -0.15 -0.04 1.99 1.86 1dqiA1 GLU 120 HG2 0.03 -0.05 0.03 -0.04 2.34 2.30 1dqiA1 GLU 120 HG3 -0.05 -0.01 -0.23 -0.04 2.34 2.01 1dqiA1 VAL 121 H -0.07 0.62 0.39 -0.55 8.24 8.63 1dqiA1 VAL 121 HA 0.01 0.12 0.78 -0.75 4.13 4.29 1dqiA1 VAL 121 HB 0.06 0.05 -0.10 -0.04 2.12 2.09 1dqiA1 VAL 121 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 1dqiA1 VAL 121 HG23 0.11 0.05 0.06 -0.04 0.95 1.13 1dqiA1 THR 122 H 0.04 0.15 0.17 -0.55 8.28 8.10 1dqiA1 THR 122 HA -0.01 0.13 0.81 -0.75 4.39 4.57 1dqiA1 THR 122 HB 0.05 -0.03 0.15 -0.04 4.32 4.45 1dqiA1 THR 122 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1dqiA1 LEU 123 H -0.02 0.65 0.29 -0.55 8.37 8.75 1dqiA1 LEU 123 HA -0.39 0.11 0.67 -0.75 4.35 3.98 1dqiA1 LEU 123 HB2 -0.39 -0.00 -0.11 -0.04 1.64 1.09 1dqiA1 LEU 123 HB3 -0.09 -0.12 -0.04 -0.04 1.64 1.34 1dqiA1 LEU 123 HG -0.22 0.02 -0.22 -0.04 1.64 1.18 1dqiA1 LEU 123 HD13 -0.78 0.00 -0.13 -0.04 0.93 -0.01 1dqiA1 LEU 123 HD23 -0.65 -0.01 -0.21 -0.04 0.89 -0.01 1dqiA1 GLU 124 H 0.16 0.19 0.01 -0.55 8.60 8.41 1dqiA1 GLU 124 HA 0.04 0.16 0.53 -0.75 4.29 4.27 1dqiA1 GLU 124 HB2 0.12 0.02 0.08 -0.04 2.09 2.27 1dqiA1 GLU 124 HB3 0.06 0.02 0.05 -0.04 1.99 2.08 1dqiA1 GLU 124 HG2 0.05 0.00 -0.13 -0.04 2.34 2.23 1dqiA1 GLU 124 HG3 0.11 0.08 -0.14 -0.04 2.34 2.35