============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 1 0.900 18.244 35.445 17.743 -99.200 -91.000 PHE 13 1.000 21.231 44.916 7.063 -99.200 -91.000 PHE 23 1.000 13.170 31.863 11.373 -99.200 -91.000 TYR 24 0.840 6.956 35.385 2.830 -99.200 -91.000 HIS 25 0.900 2.952 34.757 4.310 -99.200 -91.000 HIS 27 0.900 9.268 27.781 4.839 -99.200 -91.000 HIS 28 0.900 0.319 29.066 9.697 -99.200 -91.000 TYR 30 0.840 -5.825 28.740 6.622 -99.200 -91.000 HIS 31 0.900 1.684 28.539 0.865 -99.200 -91.000 HIS 35 0.900 2.245 24.464 -3.084 -99.200 -91.000 TRP 47 1.040 -5.168 33.075 2.750 -99.200 -91.000 TRP6 47 1.020 -4.764 33.827 0.573 -99.200 -91.000 PHE 52 1.000 -10.937 44.055 0.125 -99.200 -91.000 TYR 53 0.840 -8.306 44.947 8.880 -99.200 -91.000 TYR 54 0.840 -0.669 42.302 4.690 -99.200 -91.000 TRP 78 1.040 6.518 54.074 0.709 -99.200 -91.000 TRP6 78 1.020 8.280 52.544 0.921 -99.200 -91.000 HIS 85 0.900 -1.486 47.128 -2.759 -99.200 -91.000 HIS 89 0.900 -6.713 56.152 -15.252 -99.200 -91.000 TRP 98 1.040 -7.691 39.913 -1.848 -99.200 -91.000 TRP6 98 1.020 -5.619 38.831 -1.826 -99.200 -91.000 HIS 117 0.900 -17.812 36.992 6.083 -99.200 -91.000 PHE 124 1.000 -7.544 42.518 18.161 -99.200 -91.000 TYR 129 0.840 3.289 46.367 7.508 -99.200 -91.000 PHE 132 1.000 7.794 49.363 13.023 -99.200 -91.000 TRP 138 1.040 12.104 58.778 6.438 -99.200 -91.000 TRP6 138 1.020 13.126 57.686 4.610 -99.200 -91.000 PHE 150 1.000 12.090 36.875 2.607 -99.200 -91.000 HIS 155 0.900 1.921 37.228 -4.389 -99.200 -91.000 TRP 162 1.040 -3.951 28.218 -4.497 -99.200 -91.000 TRP6 162 1.020 -5.057 30.145 -3.744 -99.200 -91.000 HIS 165 0.900 -3.618 20.303 -5.532 -99.200 -91.000 TYR 166 0.840 -7.594 24.250 -3.699 -99.200 -91.000 TRP 168 1.040 -13.354 24.623 -6.409 -99.200 -91.000 TRP6 168 1.020 -13.061 26.394 -4.871 -99.200 -91.000 TYR 174 0.840 -5.761 31.199 -10.327 -99.200 -91.000 PHE 175 1.000 -4.876 41.883 -13.240 -99.200 -91.000 TYR 176 0.840 -2.767 41.264 -5.214 -99.200 -91.000 PHE 177 1.000 -2.976 34.793 -5.358 -99.200 -91.000 HIS 190 0.900 12.385 53.595 -2.719 -99.200 -91.000 TYR 198 0.840 17.921 53.921 9.318 -99.200 -91.000 PHE 214 1.000 5.985 44.753 13.930 -99.200 -91.000 TRP 220 1.040 3.519 31.286 12.121 -99.200 -91.000 TRP6 220 1.020 4.804 30.048 10.574 -99.200 -91.000 TYR 230 0.840 -12.171 31.156 8.252 -99.200 -91.000 TYR 237 0.840 -16.024 36.315 21.528 -99.200 -91.000 HIS 238 0.900 -14.713 27.279 20.507 -99.200 -91.000 TRP 246 1.040 -15.680 38.756 13.922 -99.200 -91.000 TRP6 246 1.020 -16.091 36.443 13.681 -99.200 -91.000 HIS 247 0.900 -12.961 44.807 17.007 -99.200 -91.000 HIS 255 0.900 -19.516 57.231 15.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otwA1 HIS 0 HA 0.07 -0.04 0.13 -0.75 4.63 4.03 1otwA1 HIS 0 HB2 0.05 -0.19 0.17 -0.04 3.26 3.25 1otwA1 HIS 0 HB3 0.01 0.00 0.06 -0.04 3.20 3.23 1otwA1 HIS 0 HD2 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1otwA1 HIS 0 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.63 1otwA1 MET 1 H 0.30 0.13 0.12 -0.55 8.47 8.48 1otwA1 MET 1 HA 0.01 0.19 0.78 -0.75 4.52 4.74 1otwA1 MET 1 HB2 0.07 -0.03 0.01 -0.04 2.15 2.16 1otwA1 MET 1 HB3 0.07 0.03 -0.08 -0.04 2.03 2.02 1otwA1 MET 1 HG2 0.16 -0.02 0.03 -0.04 2.63 2.76 1otwA1 MET 1 HG3 0.14 -0.02 -0.23 -0.04 2.56 2.41 1otwA1 MET 1 HE3 0.10 -0.02 -0.14 -0.04 2.10 2.00 1otwA1 LEU 2 H 0.03 0.27 0.17 -0.55 8.37 8.30 1otwA1 LEU 2 HA 0.10 0.13 0.65 -0.75 4.35 4.47 1otwA1 LEU 2 HB2 0.02 0.10 -0.26 -0.04 1.64 1.45 1otwA1 LEU 2 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.51 1otwA1 LEU 2 HG 0.05 -0.09 0.07 -0.04 1.64 1.63 1otwA1 LEU 2 HD13 0.07 0.02 -0.02 -0.04 0.93 0.95 1otwA1 LEU 2 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.63 1otwA1 ILE 3 H 0.06 0.21 0.10 -0.55 8.25 8.07 1otwA1 ILE 3 HA 0.04 0.13 0.74 -0.75 4.18 4.34 1otwA1 ILE 3 HB 0.04 0.01 0.07 -0.04 1.89 1.97 1otwA1 ILE 3 HG12 0.09 0.06 -0.12 -0.04 1.49 1.48 1otwA1 ILE 3 HG13 0.10 -0.00 -0.13 -0.04 1.21 1.14 1otwA1 ILE 3 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.63 1otwA1 ILE 3 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.88 1otwA1 THR 4 H 0.01 0.13 0.15 -0.55 8.28 8.03 1otwA1 THR 4 HA 0.00 0.25 1.03 -0.75 4.39 4.92 1otwA1 THR 4 HB -0.00 0.02 -0.09 -0.04 4.32 4.21 1otwA1 THR 4 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 1otwA1 ASP 5 H 0.00 0.05 0.04 -0.55 8.40 7.95 1otwA1 ASP 5 HA -0.01 0.15 0.86 -0.75 4.63 4.87 1otwA1 ASP 5 HB2 0.00 -0.06 0.04 -0.04 2.71 2.65 1otwA1 ASP 5 HB3 -0.00 0.07 0.02 -0.04 2.70 2.75 1otwA1 THR 6 H -0.03 0.10 0.02 -0.55 8.28 7.82 1otwA1 THR 6 HA -0.07 -0.09 0.11 -0.75 4.39 3.59 1otwA1 THR 6 HB -0.04 0.01 0.09 -0.04 4.32 4.33 1otwA1 THR 6 HG23 -0.09 0.09 -0.32 -0.04 1.22 0.86 1otwA1 LEU 7 H -0.04 -0.00 0.03 -0.55 8.37 7.81 1otwA1 LEU 7 HA 0.02 0.09 0.51 -0.75 4.35 4.22 1otwA1 LEU 7 HB2 0.10 0.02 0.01 -0.04 1.64 1.73 1otwA1 LEU 7 HB3 0.10 -0.08 -0.05 -0.04 1.64 1.58 1otwA1 LEU 7 HG 0.06 -0.08 -0.01 -0.04 1.64 1.57 1otwA1 LEU 7 HD13 0.19 0.02 -0.11 -0.04 0.93 0.98 1otwA1 LEU 7 HD23 0.05 0.03 -0.00 -0.04 0.89 0.92 1otwA1 SER 8 H 0.03 0.05 0.17 -0.55 8.46 8.17 1otwA1 SER 8 HA 0.02 0.22 0.54 -0.75 4.49 4.51 1otwA1 SER 8 HB2 0.03 0.06 0.18 -0.04 3.95 4.18 1otwA1 SER 8 HB3 0.02 0.10 0.17 -0.04 3.93 4.19 1otwA1 PRO 9 HA 0.15 0.18 0.53 -0.51 4.44 4.79 1otwA1 PRO 9 HB2 0.06 -0.06 0.07 -0.04 2.28 2.31 1otwA1 PRO 9 HB3 0.08 0.09 0.06 -0.04 2.02 2.21 1otwA1 PRO 9 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 1otwA1 PRO 9 HG3 0.04 0.19 0.10 -0.04 2.03 2.31 1otwA1 PRO 9 HD2 0.03 0.03 0.26 -0.04 3.68 3.95 1otwA1 PRO 9 HD3 0.02 0.25 0.18 -0.04 3.65 4.06 1otwA1 GLN 10 H 0.06 0.12 -0.17 -0.55 8.47 7.93 1otwA1 GLN 10 HA 0.05 0.12 0.31 -0.75 4.36 4.09 1otwA1 GLN 10 HB2 0.03 0.06 0.03 -0.04 2.15 2.23 1otwA1 GLN 10 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 1otwA1 GLN 10 HG2 0.04 -0.08 0.03 -0.04 2.40 2.35 1otwA1 GLN 10 HG3 0.03 0.08 0.01 -0.04 2.39 2.46 1otwA1 GLN 10 HE21 0.03 0.05 0.06 -0.04 6.97 7.06 1otwA1 GLN 10 HE22 0.03 0.03 0.04 -0.04 7.69 7.74 1otwA1 ALA 11 H 0.07 0.04 -0.17 -0.55 8.40 7.80 1otwA1 ALA 11 HA 0.05 0.08 0.42 -0.75 4.34 4.13 1otwA1 ALA 11 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1otwA1 PHE 12 H 0.20 0.52 -0.52 -0.55 8.34 7.99 1otwA1 PHE 12 HA 0.03 -0.03 0.41 -0.75 4.62 4.28 1otwA1 PHE 12 HB2 0.02 0.07 -0.01 -0.04 3.15 3.18 1otwA1 PHE 12 HB3 0.02 0.17 0.13 -0.04 3.06 3.34 1otwA1 PHE 12 HD2 0.03 -0.02 -0.05 -0.04 7.28 7.20 1otwA1 PHE 12 HE2 0.04 0.03 -0.02 -0.04 7.38 7.39 1otwA1 PHE 12 HZ 0.05 -0.03 0.04 -0.04 7.32 7.34 1otwA1 GLU 13 H 0.07 0.52 -0.07 -0.55 8.60 8.58 1otwA1 GLU 13 HA -0.19 0.03 0.39 -0.75 4.29 3.76 1otwA1 GLU 13 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1otwA1 GLU 13 HB3 0.01 0.13 0.18 -0.04 1.99 2.27 1otwA1 GLU 13 HG2 -0.02 0.00 -0.30 -0.04 2.34 1.98 1otwA1 GLU 13 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 1otwA1 GLU 14 H 0.00 0.35 -0.42 -0.55 8.60 7.98 1otwA1 GLU 14 HA -0.00 0.04 0.46 -0.75 4.29 4.03 1otwA1 GLU 14 HB2 0.02 0.11 0.07 -0.04 2.09 2.25 1otwA1 GLU 14 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1otwA1 GLU 14 HG2 0.02 0.22 0.08 -0.04 2.34 2.61 1otwA1 GLU 14 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1otwA1 ALA 15 H -0.02 0.40 -0.15 -0.55 8.40 8.08 1otwA1 ALA 15 HA 0.02 0.03 0.53 -0.75 4.34 4.17 1otwA1 ALA 15 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1otwA1 LEU 16 H -0.21 0.47 -0.37 -0.55 8.37 7.70 1otwA1 LEU 16 HA -0.07 0.03 0.44 -0.75 4.35 3.99 1otwA1 LEU 16 HB2 -0.18 0.18 0.15 -0.04 1.64 1.74 1otwA1 LEU 16 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.45 1otwA1 LEU 16 HG -0.93 0.14 -0.01 -0.04 1.64 0.80 1otwA1 LEU 16 HD13 -0.33 -0.02 -0.03 -0.04 0.93 0.51 1otwA1 LEU 16 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.56 1otwA1 ARG 17 H -0.01 0.33 -0.20 -0.55 8.46 8.04 1otwA1 ARG 17 HA 0.31 0.04 0.33 -0.75 4.34 4.27 1otwA1 ARG 17 HB2 0.04 0.05 0.16 -0.04 1.90 2.11 1otwA1 ARG 17 HB3 0.11 -0.03 0.07 -0.04 1.80 1.91 1otwA1 ARG 17 HG2 0.02 -0.04 0.01 -0.04 1.67 1.62 1otwA1 ARG 17 HG3 -0.01 0.41 0.14 -0.04 1.67 2.17 1otwA1 ARG 17 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.05 1otwA1 ARG 17 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.12 1otwA1 ALA 18 H 0.02 0.46 -0.24 -0.55 8.40 8.09 1otwA1 ALA 18 HA -0.05 0.02 0.44 -0.75 4.34 4.00 1otwA1 ALA 18 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1otwA1 LYS 19 H 0.07 0.40 -0.43 -0.55 8.42 7.90 1otwA1 LYS 19 HA 0.11 0.04 0.56 -0.75 4.32 4.28 1otwA1 LYS 19 HB2 0.19 0.32 0.09 -0.04 1.87 2.43 1otwA1 LYS 19 HB3 0.18 -0.08 0.01 -0.04 1.79 1.86 1otwA1 LYS 19 HG2 0.10 0.09 0.05 -0.04 1.46 1.66 1otwA1 LYS 19 HG3 0.11 -0.03 0.04 -0.04 1.46 1.54 1otwA1 LYS 19 HD2 0.22 -0.04 0.04 -0.04 1.69 1.87 1otwA1 LYS 19 HD3 0.23 -0.01 0.00 -0.04 1.68 1.86 1otwA1 LYS 19 HE2 0.08 -0.04 -0.01 -0.04 2.99 2.98 1otwA1 LYS 19 HE3 0.06 0.15 0.05 -0.04 2.99 3.22 1otwA1 GLY 20 H -0.29 0.57 -0.43 -0.55 8.43 7.74 1otwA1 GLY 20 HA2 -1.60 -0.03 0.42 -0.51 4.01 2.29 1otwA1 GLY 20 HA3 -1.12 0.12 0.29 -0.51 4.01 2.79 1otwA1 ASP 21 H -0.30 0.42 -0.41 -0.55 8.40 7.56 1otwA1 ASP 21 HA -0.17 0.04 0.51 -0.75 4.63 4.25 1otwA1 ASP 21 HB2 -0.81 0.07 0.04 -0.04 2.71 1.97 1otwA1 ASP 21 HB3 -0.62 -0.03 0.03 -0.04 2.70 2.04 1otwA1 PHE 22 H -0.10 0.52 -0.37 -0.55 8.34 7.84 1otwA1 PHE 22 HA 0.03 0.20 0.78 -0.75 4.62 4.88 1otwA1 PHE 22 HB2 -0.02 0.10 0.08 -0.04 3.15 3.27 1otwA1 PHE 22 HB3 -0.09 -0.06 0.13 -0.04 3.06 3.01 1otwA1 PHE 22 HD2 -0.11 0.03 0.00 -0.04 7.28 7.17 1otwA1 PHE 22 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.23 1otwA1 PHE 22 HZ -0.04 0.00 -0.03 -0.04 7.32 7.22 1otwA1 TYR 23 H 0.23 0.36 -0.36 -0.55 8.29 7.96 1otwA1 TYR 23 HA 0.20 0.05 0.46 -0.75 4.56 4.52 1otwA1 TYR 23 HB2 -0.19 0.15 0.19 -0.04 3.06 3.17 1otwA1 TYR 23 HB3 -0.05 -0.05 0.04 -0.04 2.98 2.88 1otwA1 TYR 23 HD2 0.10 0.05 0.06 -0.04 7.15 7.32 1otwA1 TYR 23 HE2 0.10 0.03 -0.07 -0.04 6.85 6.86 1otwA1 HIS 24 H -0.10 0.15 0.16 -0.55 8.41 8.07 1otwA1 HIS 24 HA 0.10 0.14 0.44 -0.75 4.63 4.55 1otwA1 HIS 24 HB2 -0.24 -0.02 0.10 -0.04 3.26 3.07 1otwA1 HIS 24 HB3 -0.04 0.05 -0.02 -0.04 3.20 3.15 1otwA1 HIS 24 HD2 -0.17 0.06 -0.00 -0.04 6.97 6.80 1otwA1 HIS 24 HE1 -0.42 0.01 -0.05 -0.04 7.75 7.25 1otwA1 ILE 25 H -0.32 0.09 -0.37 -0.55 8.25 7.10 1otwA1 ILE 25 HA -0.85 0.07 0.52 -0.75 4.18 3.15 1otwA1 ILE 25 HB -0.28 -0.06 0.05 -0.04 1.89 1.56 1otwA1 ILE 25 HG12 -0.27 0.05 -0.09 -0.04 1.49 1.13 1otwA1 ILE 25 HG13 -0.62 0.00 0.06 -0.04 1.21 0.60 1otwA1 ILE 25 HG23 -0.52 0.01 -0.20 -0.04 0.93 0.18 1otwA1 ILE 25 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.57 1otwA1 HIS 26 H 0.06 0.39 -0.41 -0.55 8.41 7.90 1otwA1 HIS 26 HA 0.12 0.15 0.65 -0.75 4.63 4.79 1otwA1 HIS 26 HB2 0.44 0.13 -0.02 -0.04 3.26 3.77 1otwA1 HIS 26 HB3 0.24 -0.05 0.11 -0.04 3.20 3.45 1otwA1 HIS 26 HD2 0.12 0.06 -0.17 -0.04 6.97 6.93 1otwA1 HIS 26 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.62 1otwA1 HIS 27 H -0.07 0.31 -0.34 -0.55 8.41 7.76 1otwA1 HIS 27 HA -0.65 0.19 0.68 -0.75 4.63 4.10 1otwA1 HIS 27 HB2 -1.09 0.03 0.17 -0.04 3.26 2.33 1otwA1 HIS 27 HB3 -0.37 -0.09 0.14 -0.04 3.20 2.83 1otwA1 HIS 27 HD2 -2.59 0.04 0.11 -0.04 6.97 4.49 1otwA1 HIS 27 HE1 -0.05 0.04 -0.06 -0.04 7.75 7.64 1otwA1 PRO 28 HA 0.05 0.09 0.37 -0.51 4.44 4.44 1otwA1 PRO 28 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 1otwA1 PRO 28 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 1otwA1 PRO 28 HG2 -0.06 0.05 0.08 -0.04 2.03 2.06 1otwA1 PRO 28 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 1otwA1 PRO 28 HD2 -1.09 0.03 0.20 -0.04 3.68 2.78 1otwA1 PRO 28 HD3 -0.35 0.26 0.28 -0.04 3.65 3.81 1otwA1 TYR 29 H 0.76 0.12 -0.27 -0.55 8.29 8.34 1otwA1 TYR 29 HA 0.02 0.09 0.37 -0.75 4.56 4.28 1otwA1 TYR 29 HB2 -0.03 0.02 0.06 -0.04 3.06 3.06 1otwA1 TYR 29 HB3 -0.18 0.00 0.02 -0.04 2.98 2.79 1otwA1 TYR 29 HD2 -0.04 -0.00 -0.17 -0.04 7.15 6.90 1otwA1 TYR 29 HE2 0.08 0.09 -0.21 -0.04 6.85 6.78 1otwA1 HIS 30 H 0.16 0.19 -0.22 -0.55 8.41 8.00 1otwA1 HIS 30 HA -0.06 0.03 0.46 -0.75 4.63 4.31 1otwA1 HIS 30 HB2 -0.17 -0.06 0.06 -0.04 3.26 3.04 1otwA1 HIS 30 HB3 -0.11 0.21 0.08 -0.04 3.20 3.34 1otwA1 HIS 30 HD2 -0.21 -0.04 -0.01 -0.04 6.97 6.67 1otwA1 HIS 30 HE1 -0.35 0.02 -0.03 -0.04 7.75 7.35 1otwA1 ILE 31 H 0.08 0.38 -0.22 -0.55 8.25 7.94 1otwA1 ILE 31 HA 0.05 0.09 0.41 -0.75 4.18 3.97 1otwA1 ILE 31 HB 0.05 0.00 0.09 -0.04 1.89 1.99 1otwA1 ILE 31 HG12 0.14 -0.00 -0.02 -0.04 1.49 1.57 1otwA1 ILE 31 HG13 0.15 0.13 -0.13 -0.04 1.21 1.32 1otwA1 ILE 31 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1otwA1 ILE 31 HD13 0.12 -0.03 -0.20 -0.04 0.88 0.73 1otwA1 ALA 32 H -0.05 0.65 -0.11 -0.55 8.40 8.34 1otwA1 ALA 32 HA -0.08 0.03 0.40 -0.75 4.34 3.94 1otwA1 ALA 32 HB3 -0.15 0.04 -0.04 -0.04 1.41 1.22 1otwA1 MET 33 H -0.17 0.40 -0.24 -0.55 8.47 7.91 1otwA1 MET 33 HA -0.14 -0.07 0.34 -0.75 4.52 3.90 1otwA1 MET 33 HB2 -0.18 0.07 0.13 -0.04 2.15 2.13 1otwA1 MET 33 HB3 -0.19 0.00 -0.04 -0.04 2.03 1.76 1otwA1 MET 33 HG2 -0.41 -0.06 -0.03 -0.04 2.63 2.08 1otwA1 MET 33 HG3 -0.30 0.13 0.02 -0.04 2.56 2.37 1otwA1 MET 33 HE3 -0.54 0.01 -0.10 -0.04 2.10 1.42 1otwA1 HIS 34 H -0.13 0.60 -0.23 -0.55 8.41 8.11 1otwA1 HIS 34 HA 0.12 -0.02 0.34 -0.75 4.63 4.33 1otwA1 HIS 34 HB2 -0.52 0.01 0.10 -0.04 3.26 2.80 1otwA1 HIS 34 HB3 -0.15 0.09 0.16 -0.04 3.20 3.25 1otwA1 HIS 34 HD2 0.03 -0.02 -0.06 -0.04 6.97 6.88 1otwA1 HIS 34 HE1 0.01 0.01 0.02 -0.04 7.75 7.76 1otwA1 ASN 35 H -0.08 0.46 -0.21 -0.55 8.53 8.15 1otwA1 ASN 35 HA -0.19 0.08 0.50 -0.75 4.76 4.39 1otwA1 ASN 35 HB2 -0.11 0.01 0.11 -0.04 2.88 2.84 1otwA1 ASN 35 HB3 -0.15 -0.05 0.06 -0.04 2.79 2.60 1otwA1 ASN 35 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 1otwA1 ASN 35 HD22 -0.03 -0.05 -0.10 -0.04 7.74 7.51 1otwA1 GLY 36 H -0.23 0.33 -0.30 -0.55 8.43 7.68 1otwA1 GLY 36 HA2 -0.71 0.03 0.31 -0.51 4.01 3.13 1otwA1 GLY 36 HA3 -1.22 0.15 0.84 -0.51 4.01 3.28 1otwA1 ASP 37 H -0.14 0.48 0.08 -0.55 8.40 8.27 1otwA1 ASP 37 HA -0.08 0.24 0.78 -0.75 4.63 4.81 1otwA1 ASP 37 HB2 -0.10 -0.06 0.03 -0.04 2.71 2.55 1otwA1 ASP 37 HB3 -0.08 -0.04 0.12 -0.04 2.70 2.66 1otwA1 ALA 38 H 0.01 0.16 -0.20 -0.55 8.40 7.82 1otwA1 ALA 38 HA -0.17 0.06 0.69 -0.75 4.34 4.17 1otwA1 ALA 38 HB3 -0.27 -0.00 -0.08 -0.04 1.41 1.01 1otwA1 THR 39 H -0.12 0.10 0.15 -0.55 8.28 7.86 1otwA1 THR 39 HA -0.03 0.30 0.79 -0.75 4.39 4.70 1otwA1 THR 39 HB -0.06 -0.04 0.21 -0.04 4.32 4.39 1otwA1 THR 39 HG23 -0.05 0.06 0.06 -0.04 1.22 1.25 1otwA1 ARG 40 H -0.11 0.23 0.19 -0.55 8.46 8.22 1otwA1 ARG 40 HA 0.03 0.14 0.50 -0.75 4.34 4.25 1otwA1 ARG 40 HB2 -0.59 0.09 0.17 -0.04 1.90 1.52 1otwA1 ARG 40 HB3 -0.29 -0.05 0.16 -0.04 1.80 1.58 1otwA1 ARG 40 HG2 -0.28 -0.02 -0.12 -0.04 1.67 1.21 1otwA1 ARG 40 HG3 -0.41 0.04 0.09 -0.04 1.67 1.35 1otwA1 ARG 40 HD2 -1.33 -0.01 0.04 -0.04 3.22 1.89 1otwA1 ARG 40 HD3 -0.51 -0.03 0.02 -0.04 3.22 2.66 1otwA1 LYS 41 H -0.11 0.12 -0.05 -0.55 8.42 7.83 1otwA1 LYS 41 HA -0.10 0.09 0.41 -0.75 4.32 3.96 1otwA1 LYS 41 HB2 -0.05 0.02 0.13 -0.04 1.87 1.93 1otwA1 LYS 41 HB3 -0.03 0.02 0.08 -0.04 1.79 1.82 1otwA1 LYS 41 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 1otwA1 LYS 41 HG3 0.01 0.00 0.05 -0.04 1.46 1.49 1otwA1 LYS 41 HD2 0.05 -0.00 0.03 -0.04 1.69 1.73 1otwA1 LYS 41 HD3 0.10 0.07 0.02 -0.04 1.68 1.83 1otwA1 LYS 41 HE2 0.14 0.03 0.02 -0.04 2.99 3.14 1otwA1 LYS 41 HE3 0.30 0.05 0.00 -0.04 2.99 3.30 1otwA1 GLN 42 H -0.09 0.02 -0.41 -0.55 8.47 7.44 1otwA1 GLN 42 HA -0.12 0.05 0.39 -0.75 4.36 3.92 1otwA1 GLN 42 HB2 -0.16 -0.01 0.15 -0.04 2.15 2.09 1otwA1 GLN 42 HB3 -0.21 0.00 -0.05 -0.04 2.02 1.72 1otwA1 GLN 42 HG2 -0.00 -0.04 -0.11 -0.04 2.40 2.21 1otwA1 GLN 42 HG3 0.03 0.06 0.01 -0.04 2.39 2.45 1otwA1 GLN 42 HE21 -0.06 0.02 0.14 -0.04 6.97 7.02 1otwA1 GLN 42 HE22 0.01 0.54 0.22 -0.04 7.69 8.41 1otwA1 ILE 43 H -0.13 0.58 -0.09 -0.55 8.25 8.05 1otwA1 ILE 43 HA -0.08 0.00 0.49 -0.75 4.18 3.84 1otwA1 ILE 43 HB -0.07 0.08 0.17 -0.04 1.89 2.04 1otwA1 ILE 43 HG12 -1.01 -0.02 -0.02 -0.04 1.49 0.40 1otwA1 ILE 43 HG13 -0.49 -0.08 -0.07 -0.04 1.21 0.54 1otwA1 ILE 43 HG23 -0.32 -0.00 -0.09 -0.04 0.93 0.48 1otwA1 ILE 43 HD13 -1.05 0.01 -0.18 -0.04 0.88 -0.38 1otwA1 GLN 44 H -0.04 0.75 -0.02 -0.55 8.47 8.61 1otwA1 GLN 44 HA 0.04 0.02 0.41 -0.75 4.36 4.08 1otwA1 GLN 44 HB2 -0.10 0.06 0.14 -0.04 2.15 2.21 1otwA1 GLN 44 HB3 -0.08 -0.09 -0.03 -0.04 2.02 1.78 1otwA1 GLN 44 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 1otwA1 GLN 44 HG3 -0.01 0.11 0.08 -0.04 2.39 2.53 1otwA1 GLN 44 HE21 -0.08 -0.06 -0.00 -0.04 6.97 6.78 1otwA1 GLN 44 HE22 -0.03 0.66 0.21 -0.04 7.69 8.50 1otwA1 GLY 45 H -0.28 0.65 -0.14 -0.55 8.43 8.12 1otwA1 GLY 45 HA2 -0.21 0.00 0.35 -0.51 4.01 3.65 1otwA1 GLY 45 HA3 -1.14 0.08 0.31 -0.51 4.01 2.76 1otwA1 TRP 46 H 0.19 0.50 -0.31 -0.55 7.97 7.80 1otwA1 TRP 46 HA 0.04 -0.04 0.39 -0.75 4.62 4.26 1otwA1 TRP 46 HB2 0.20 0.07 0.12 -0.04 3.23 3.58 1otwA1 TRP 46 HB3 0.14 0.19 0.17 -0.04 3.23 3.69 1otwA1 TRP 46 HD1 -0.13 -0.03 -0.03 -0.04 7.22 6.99 1otwA1 TRP 46 HE1 0.06 -0.03 -0.06 -0.04 10.20 10.13 1otwA1 TRP 46 HE3 0.37 0.12 -0.17 -0.04 7.59 7.87 1otwA1 TRP 46 HZ2 0.23 -0.02 -0.06 -0.04 7.44 7.55 1otwA1 TRP 46 HZ3 0.63 0.02 -0.08 -0.04 7.13 7.66 1otwA1 TRP 46 HH2 0.59 -0.02 -0.07 -0.04 7.19 7.65 1otwA1 VAL 47 H 0.36 0.65 -0.13 -0.55 8.24 8.57 1otwA1 VAL 47 HA 0.36 -0.02 0.36 -0.75 4.13 4.07 1otwA1 VAL 47 HB 0.16 0.11 0.15 -0.04 2.12 2.49 1otwA1 VAL 47 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1otwA1 VAL 47 HG23 0.40 0.07 -0.01 -0.04 0.95 1.36 1otwA1 ALA 48 H 0.11 0.57 -0.26 -0.55 8.40 8.27 1otwA1 ALA 48 HA 0.15 -0.01 0.20 -0.75 4.34 3.94 1otwA1 ALA 48 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 1otwA1 ASN 49 H 0.07 0.66 -0.11 -0.55 8.53 8.60 1otwA1 ASN 49 HA 0.04 0.01 0.44 -0.75 4.76 4.50 1otwA1 ASN 49 HB2 -0.02 0.15 0.18 -0.04 2.88 3.15 1otwA1 ASN 49 HB3 -0.09 -0.09 -0.00 -0.04 2.79 2.56 1otwA1 ASN 49 HD21 0.23 0.07 0.11 -0.04 7.03 7.40 1otwA1 ASN 49 HD22 0.20 0.57 0.17 -0.04 7.74 8.63 1otwA1 ARG 50 H -0.19 0.75 -0.07 -0.55 8.46 8.39 1otwA1 ARG 50 HA -0.27 -0.02 0.53 -0.75 4.34 3.82 1otwA1 ARG 50 HB2 -0.53 0.26 0.13 -0.04 1.90 1.71 1otwA1 ARG 50 HB3 -0.78 -0.07 0.01 -0.04 1.80 0.92 1otwA1 ARG 50 HG2 -0.61 -0.02 0.01 -0.04 1.67 1.01 1otwA1 ARG 50 HG3 -1.13 0.02 -0.01 -0.04 1.67 0.51 1otwA1 ARG 50 HD2 -0.37 -0.06 0.06 -0.04 3.22 2.81 1otwA1 ARG 50 HD3 -0.27 0.01 -0.01 -0.04 3.22 2.91 1otwA1 PHE 51 H 0.12 0.49 -0.40 -0.55 8.34 7.99 1otwA1 PHE 51 HA -0.68 -0.05 0.38 -0.75 4.62 3.52 1otwA1 PHE 51 HB2 0.17 0.10 0.09 -0.04 3.15 3.46 1otwA1 PHE 51 HB3 0.05 0.22 0.07 -0.04 3.06 3.35 1otwA1 PHE 51 HD2 0.06 0.07 -0.10 -0.04 7.28 7.27 1otwA1 PHE 51 HE2 0.07 0.09 -0.07 -0.04 7.38 7.43 1otwA1 PHE 51 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.24 1otwA1 TYR 52 H 0.10 0.43 -0.35 -0.55 8.29 7.92 1otwA1 TYR 52 HA -0.15 0.06 0.40 -0.75 4.56 4.12 1otwA1 TYR 52 HB2 -0.03 0.03 0.10 -0.04 3.06 3.12 1otwA1 TYR 52 HB3 -0.07 0.08 0.02 -0.04 2.98 2.97 1otwA1 TYR 52 HD2 -0.02 0.03 -0.12 -0.04 7.15 6.99 1otwA1 TYR 52 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1otwA1 TYR 53 H -0.05 0.29 -0.30 -0.55 8.29 7.68 1otwA1 TYR 53 HA -0.21 0.04 0.56 -0.75 4.56 4.20 1otwA1 TYR 53 HB2 -0.16 -0.02 0.11 -0.04 3.06 2.95 1otwA1 TYR 53 HB3 -0.33 0.19 0.20 -0.04 2.98 2.99 1otwA1 TYR 53 HD2 -0.12 0.01 -0.03 -0.04 7.15 6.96 1otwA1 TYR 53 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 1otwA1 GLN 54 H -0.48 0.56 0.03 -0.55 8.47 8.03 1otwA1 GLN 54 HA -0.48 -0.01 0.33 -0.75 4.36 3.44 1otwA1 GLN 54 HB2 -0.70 0.11 0.08 -0.04 2.15 1.60 1otwA1 GLN 54 HB3 -0.36 -0.08 -0.04 -0.04 2.02 1.51 1otwA1 GLN 54 HG2 -1.38 0.18 -0.08 -0.04 2.40 1.08 1otwA1 GLN 54 HG3 -1.31 -0.03 -0.05 -0.04 2.39 0.96 1otwA1 GLN 54 HE21 0.23 -0.02 -0.05 -0.04 6.97 7.09 1otwA1 GLN 54 HE22 -0.08 -0.03 -0.04 -0.04 7.69 7.50 1otwA1 THR 55 H -0.63 0.55 -0.23 -0.55 8.28 7.43 1otwA1 THR 55 HA -0.37 0.07 0.60 -0.75 4.39 3.93 1otwA1 THR 55 HB -0.32 -0.04 0.11 -0.04 4.32 4.03 1otwA1 THR 55 HG23 -1.00 0.03 0.00 -0.04 1.22 0.21 1otwA1 THR 56 H -0.46 0.35 -0.40 -0.55 8.28 7.22 1otwA1 THR 56 HA -0.29 0.07 0.83 -0.75 4.39 4.24 1otwA1 THR 56 HB -0.34 0.09 0.11 -0.04 4.32 4.13 1otwA1 THR 56 HG23 -0.18 -0.03 0.00 -0.04 1.22 0.97 1otwA1 ILE 57 H -0.49 0.42 -0.13 -0.55 8.25 7.51 1otwA1 ILE 57 HA -0.36 -0.01 0.31 -0.75 4.18 3.37 1otwA1 ILE 57 HB -0.75 0.19 0.16 -0.04 1.89 1.45 1otwA1 ILE 57 HG12 -0.69 0.20 0.04 -0.04 1.49 1.00 1otwA1 ILE 57 HG13 -0.48 -0.07 -0.01 -0.04 1.21 0.61 1otwA1 ILE 57 HG23 -0.37 -0.03 -0.10 -0.04 0.93 0.38 1otwA1 ILE 57 HD13 -0.68 -0.04 -0.03 -0.04 0.88 0.09 1otwA1 PRO 58 HA -0.08 -0.00 0.49 -0.51 4.44 4.33 1otwA1 PRO 58 HB2 -0.07 0.06 -0.09 -0.04 2.28 2.15 1otwA1 PRO 58 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1otwA1 PRO 58 HG2 -0.16 0.19 -0.04 -0.04 2.03 1.98 1otwA1 PRO 58 HG3 -0.10 0.01 0.00 -0.04 2.03 1.90 1otwA1 PRO 58 HD2 -0.35 0.18 -0.16 -0.04 3.68 3.30 1otwA1 PRO 58 HD3 -0.40 0.07 0.09 -0.04 3.65 3.36 1otwA1 LEU 59 H -0.17 0.30 -0.37 -0.55 8.37 7.59 1otwA1 LEU 59 HA -0.07 0.05 0.55 -0.75 4.35 4.13 1otwA1 LEU 59 HB2 -0.15 0.14 0.19 -0.04 1.64 1.78 1otwA1 LEU 59 HB3 -0.08 -0.03 0.04 -0.04 1.64 1.52 1otwA1 LEU 59 HG -0.15 0.23 0.16 -0.04 1.64 1.84 1otwA1 LEU 59 HD13 -0.12 -0.02 0.02 -0.04 0.93 0.77 1otwA1 LEU 59 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.77 1otwA1 LYS 60 H -0.17 0.69 -0.06 -0.55 8.42 8.33 1otwA1 LYS 60 HA -0.12 0.03 0.34 -0.75 4.32 3.82 1otwA1 LYS 60 HB2 -0.32 -0.04 0.02 -0.04 1.87 1.49 1otwA1 LYS 60 HB3 -0.28 0.19 0.16 -0.04 1.79 1.82 1otwA1 LYS 60 HG2 -0.33 -0.02 -0.04 -0.04 1.46 1.03 1otwA1 LYS 60 HG3 -1.17 -0.03 -0.15 -0.04 1.46 0.07 1otwA1 LYS 60 HD2 -0.02 -0.00 -0.55 -0.04 1.69 1.07 1otwA1 LYS 60 HD3 -0.18 0.02 -0.16 -0.04 1.68 1.32 1otwA1 LYS 60 HE2 -0.29 -0.03 -0.07 -0.04 2.99 2.56 1otwA1 LYS 60 HE3 -0.21 0.09 0.01 -0.04 2.99 2.84 1otwA1 ASP 61 H -0.04 0.45 -0.17 -0.55 8.40 8.09 1otwA1 ASP 61 HA 0.34 0.05 0.37 -0.75 4.63 4.63 1otwA1 ASP 61 HB2 0.03 0.04 0.10 -0.04 2.71 2.83 1otwA1 ASP 61 HB3 0.21 -0.04 -0.06 -0.04 2.70 2.77 1otwA1 ALA 62 H 0.01 0.62 -0.19 -0.55 8.40 8.29 1otwA1 ALA 62 HA 0.04 -0.03 0.54 -0.75 4.34 4.13 1otwA1 ALA 62 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 1otwA1 ALA 63 H -0.03 0.53 -0.26 -0.55 8.40 8.10 1otwA1 ALA 63 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 1otwA1 ALA 63 HB3 -0.04 0.05 -0.07 -0.04 1.41 1.30 1otwA1 ILE 64 H -0.02 0.35 -0.31 -0.55 8.25 7.71 1otwA1 ILE 64 HA -0.10 0.12 0.35 -0.75 4.18 3.80 1otwA1 ILE 64 HB -0.15 0.10 0.17 -0.04 1.89 1.96 1otwA1 ILE 64 HG12 -0.09 -0.07 -0.09 -0.04 1.49 1.19 1otwA1 ILE 64 HG13 -0.04 0.21 0.01 -0.04 1.21 1.34 1otwA1 ILE 64 HG23 -0.67 -0.04 -0.10 -0.04 0.93 0.08 1otwA1 ILE 64 HD13 0.12 -0.03 -0.19 -0.04 0.88 0.73 1otwA1 MET 65 H -0.05 0.52 -0.13 -0.55 8.47 8.25 1otwA1 MET 65 HA -0.21 -0.05 0.39 -0.75 4.52 3.89 1otwA1 MET 65 HB2 0.01 0.15 0.19 -0.04 2.15 2.46 1otwA1 MET 65 HB3 -0.04 -0.03 -0.00 -0.04 2.03 1.92 1otwA1 MET 65 HG2 0.00 -0.09 0.05 -0.04 2.63 2.55 1otwA1 MET 65 HG3 0.13 0.03 0.01 -0.04 2.56 2.70 1otwA1 MET 65 HE3 0.02 0.01 0.00 -0.04 2.10 2.10 1otwA1 ALA 66 H -0.06 0.56 -0.17 -0.55 8.40 8.19 1otwA1 ALA 66 HA -0.06 -0.03 0.48 -0.75 4.34 3.98 1otwA1 ALA 66 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1otwA1 ASN 67 H -0.09 0.43 -0.55 -0.55 8.53 7.78 1otwA1 ASN 67 HA -0.03 0.08 0.68 -0.75 4.76 4.74 1otwA1 ASN 67 HB2 -0.04 0.20 0.17 -0.04 2.88 3.18 1otwA1 ASN 67 HB3 0.04 -0.26 0.16 -0.04 2.79 2.69 1otwA1 ASN 67 HD21 -0.06 0.45 0.01 -0.04 7.03 7.39 1otwA1 ASN 67 HD22 -0.07 0.07 -0.07 -0.04 7.74 7.63 1otwA1 CYS 68 H -0.19 0.44 -0.28 -0.55 8.50 7.92 1otwA1 CYS 68 HA -0.63 0.11 0.95 -0.75 4.58 4.26 1otwA1 CYS 68 HB2 -0.65 0.11 -0.02 -0.04 2.97 2.37 1otwA1 CYS 68 HB3 -0.46 0.09 0.24 -0.04 2.97 2.80 1otwA1 PRO 69 HA -0.12 0.16 0.30 -0.51 4.44 4.27 1otwA1 PRO 69 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.23 1otwA1 PRO 69 HB3 -0.03 0.04 0.13 -0.04 2.02 2.11 1otwA1 PRO 69 HG2 0.05 0.00 0.07 -0.04 2.03 2.11 1otwA1 PRO 69 HG3 -0.01 0.11 0.01 -0.04 2.03 2.10 1otwA1 PRO 69 HD2 -0.04 -0.00 0.16 -0.04 3.68 3.76 1otwA1 PRO 69 HD3 -0.03 0.46 0.28 -0.04 3.65 4.32 1otwA1 ASP 70 H -0.41 0.21 -0.58 -0.55 8.40 7.06 1otwA1 ASP 70 HA -0.09 0.14 0.87 -0.75 4.63 4.80 1otwA1 ASP 70 HB2 -0.11 0.09 -0.00 -0.04 2.71 2.65 1otwA1 ASP 70 HB3 -0.47 -0.00 0.14 -0.04 2.70 2.33 1otwA1 ALA 71 H -0.07 0.27 0.16 -0.55 8.40 8.22 1otwA1 ALA 71 HA -0.08 0.14 0.28 -0.75 4.34 3.93 1otwA1 ALA 71 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1otwA1 GLN 72 H -0.04 0.07 -0.20 -0.55 8.47 7.75 1otwA1 GLN 72 HA -0.02 0.12 0.37 -0.75 4.36 4.08 1otwA1 GLN 72 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 1otwA1 GLN 72 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 1otwA1 GLN 72 HG2 0.01 0.03 0.00 -0.04 2.40 2.40 1otwA1 GLN 72 HG3 0.01 0.02 -0.07 -0.04 2.39 2.30 1otwA1 GLN 72 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 1otwA1 GLN 72 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.66 1otwA1 THR 73 H -0.10 0.13 -0.27 -0.55 8.28 7.49 1otwA1 THR 73 HA 0.12 0.07 0.47 -0.75 4.39 4.30 1otwA1 THR 73 HB -0.46 0.16 0.11 -0.04 4.32 4.08 1otwA1 THR 73 HG23 -0.28 0.00 -0.08 -0.04 1.22 0.82 1otwA1 ARG 74 H -0.13 0.47 -0.09 -0.55 8.46 8.15 1otwA1 ARG 74 HA 0.04 0.01 0.49 -0.75 4.34 4.11 1otwA1 ARG 74 HB2 -0.06 0.06 0.10 -0.04 1.90 1.96 1otwA1 ARG 74 HB3 -0.03 -0.02 -0.00 -0.04 1.80 1.70 1otwA1 ARG 74 HG2 -0.19 -0.06 0.07 -0.04 1.67 1.44 1otwA1 ARG 74 HG3 -0.21 0.12 -0.02 -0.04 1.67 1.52 1otwA1 ARG 74 HD2 -0.08 -0.08 0.01 -0.04 3.22 3.03 1otwA1 ARG 74 HD3 -0.15 0.33 0.08 -0.04 3.22 3.44 1otwA1 ARG 75 H -0.01 0.47 -0.24 -0.55 8.46 8.13 1otwA1 ARG 75 HA 0.01 0.03 0.45 -0.75 4.34 4.07 1otwA1 ARG 75 HB2 -0.01 0.11 0.14 -0.04 1.90 2.10 1otwA1 ARG 75 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1otwA1 ARG 75 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1otwA1 ARG 75 HG3 -0.01 0.19 0.09 -0.04 1.67 1.89 1otwA1 ARG 75 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1otwA1 ARG 75 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1otwA1 LYS 76 H 0.06 0.27 -0.37 -0.55 8.42 7.83 1otwA1 LYS 76 HA -0.01 0.08 0.56 -0.75 4.32 4.20 1otwA1 LYS 76 HB2 0.02 0.11 0.21 -0.04 1.87 2.17 1otwA1 LYS 76 HB3 -0.17 -0.04 0.03 -0.04 1.79 1.57 1otwA1 LYS 76 HG2 -0.16 -0.03 0.00 -0.04 1.46 1.24 1otwA1 LYS 76 HG3 -0.07 -0.03 -0.08 -0.04 1.46 1.23 1otwA1 LYS 76 HD2 -0.10 -0.00 -0.00 -0.04 1.69 1.54 1otwA1 LYS 76 HD3 -0.25 0.02 0.03 -0.04 1.68 1.44 1otwA1 LYS 76 HE2 -0.64 -0.01 -0.00 -0.04 2.99 2.29 1otwA1 LYS 76 HE3 -0.21 -0.01 -0.01 -0.04 2.99 2.71 1otwA1 TRP 77 H 0.39 0.63 0.15 -0.55 7.97 8.59 1otwA1 TRP 77 HA 0.10 -0.00 0.26 -0.75 4.62 4.22 1otwA1 TRP 77 HB2 0.03 0.12 0.12 -0.04 3.23 3.45 1otwA1 TRP 77 HB3 -0.02 0.04 0.03 -0.04 3.23 3.23 1otwA1 TRP 77 HD1 -0.02 0.05 -0.09 -0.04 7.22 7.12 1otwA1 TRP 77 HE1 -0.01 -0.02 0.03 -0.04 10.20 10.16 1otwA1 TRP 77 HE3 0.02 -0.01 -0.01 -0.04 7.59 7.55 1otwA1 TRP 77 HZ2 0.04 0.05 0.02 -0.04 7.44 7.52 1otwA1 TRP 77 HZ3 -0.24 -0.02 -0.08 -0.04 7.13 6.75 1otwA1 TRP 77 HH2 0.02 0.18 0.07 -0.04 7.19 7.42 1otwA1 VAL 78 H 0.13 0.52 -0.36 -0.55 8.24 7.98 1otwA1 VAL 78 HA 0.07 0.01 0.31 -0.75 4.13 3.77 1otwA1 VAL 78 HB 0.06 0.16 0.12 -0.04 2.12 2.41 1otwA1 VAL 78 HG13 0.01 0.03 -0.08 -0.04 0.97 0.90 1otwA1 VAL 78 HG23 0.02 -0.03 0.04 -0.04 0.95 0.94 1otwA1 GLN 79 H -0.02 0.54 -0.33 -0.55 8.47 8.11 1otwA1 GLN 79 HA -0.04 -0.02 0.40 -0.75 4.36 3.94 1otwA1 GLN 79 HB2 -0.04 0.07 0.13 -0.04 2.15 2.28 1otwA1 GLN 79 HB3 -0.08 0.14 0.07 -0.04 2.02 2.10 1otwA1 GLN 79 HG2 -0.06 0.01 -0.02 -0.04 2.40 2.29 1otwA1 GLN 79 HG3 -0.08 -0.07 -0.15 -0.04 2.39 2.06 1otwA1 GLN 79 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 1otwA1 GLN 79 HE22 -0.06 -0.08 0.03 -0.04 7.69 7.54 1otwA1 ARG 80 H -0.20 0.55 -0.23 -0.55 8.46 8.02 1otwA1 ARG 80 HA -0.11 -0.00 0.54 -0.75 4.34 4.01 1otwA1 ARG 80 HB2 -0.34 0.20 0.12 -0.04 1.90 1.84 1otwA1 ARG 80 HB3 -0.17 -0.06 -0.01 -0.04 1.80 1.53 1otwA1 ARG 80 HG2 -0.34 -0.06 0.04 -0.04 1.67 1.27 1otwA1 ARG 80 HG3 -0.51 0.00 0.07 -0.04 1.67 1.20 1otwA1 ARG 80 HD2 -2.12 0.07 0.07 -0.04 3.22 1.20 1otwA1 ARG 80 HD3 -0.71 -0.02 0.01 -0.04 3.22 2.46 1otwA1 ILE 81 H -0.04 0.44 -0.22 -0.55 8.25 7.88 1otwA1 ILE 81 HA 0.03 0.01 0.44 -0.75 4.18 3.90 1otwA1 ILE 81 HB 0.01 0.19 0.20 -0.04 1.89 2.25 1otwA1 ILE 81 HG12 0.00 -0.04 0.06 -0.04 1.49 1.47 1otwA1 ILE 81 HG13 0.02 -0.03 -0.03 -0.04 1.21 1.14 1otwA1 ILE 81 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 1otwA1 ILE 81 HD13 0.04 0.00 -0.06 -0.04 0.88 0.83 1otwA1 LEU 82 H -0.02 0.43 0.01 -0.55 8.37 8.24 1otwA1 LEU 82 HA -0.02 0.16 0.45 -0.75 4.35 4.19 1otwA1 LEU 82 HB2 -0.04 0.05 0.09 -0.04 1.64 1.71 1otwA1 LEU 82 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.47 1otwA1 LEU 82 HG -0.02 0.15 -0.01 -0.04 1.64 1.72 1otwA1 LEU 82 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 1otwA1 LEU 82 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1otwA1 ASP 83 H -0.05 0.59 -0.24 -0.55 8.40 8.16 1otwA1 ASP 83 HA -0.07 -0.02 0.34 -0.75 4.63 4.13 1otwA1 ASP 83 HB2 -0.12 0.20 0.16 -0.04 2.71 2.91 1otwA1 ASP 83 HB3 -0.21 -0.09 -0.03 -0.04 2.70 2.32 1otwA1 HIS 84 H 0.04 0.45 -0.14 -0.55 8.41 8.21 1otwA1 HIS 84 HA 0.06 -0.17 0.85 -0.75 4.63 4.62 1otwA1 HIS 84 HB2 -0.04 0.13 0.17 -0.04 3.26 3.48 1otwA1 HIS 84 HB3 -0.05 0.04 0.03 -0.04 3.20 3.17 1otwA1 HIS 84 HD2 -0.05 0.25 0.05 -0.04 6.97 7.16 1otwA1 HIS 84 HE1 0.20 -0.01 -0.03 -0.04 7.75 7.86 1otwA1 ASP 85 H 0.05 0.75 0.08 -0.55 8.40 8.74 1otwA1 ASP 85 HA 0.04 0.04 0.70 -0.75 4.63 4.65 1otwA1 ASP 85 HB2 0.01 0.18 0.18 -0.04 2.71 3.04 1otwA1 ASP 85 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1otwA1 GLY 86 H 0.00 0.31 -0.23 -0.55 8.43 7.96 1otwA1 GLY 86 HA2 -0.03 -0.07 0.22 -0.51 4.01 3.61 1otwA1 GLY 86 HA3 -0.01 0.15 0.29 -0.51 4.01 3.93 1otwA1 SER 87 H -0.16 -0.05 0.03 -0.55 8.46 7.73 1otwA1 SER 87 HA -0.10 0.25 0.79 -0.75 4.49 4.67 1otwA1 SER 87 HB2 -1.03 -0.09 0.19 -0.04 3.95 2.97 1otwA1 SER 87 HB3 -0.35 0.05 0.08 -0.04 3.93 3.68 1otwA1 HIS 88 H -0.20 -0.01 0.09 -0.55 8.41 7.74 1otwA1 HIS 88 HA 0.01 0.19 -0.23 -0.75 4.63 3.85 1otwA1 HIS 88 HB2 0.01 -0.04 0.03 -0.04 3.26 3.22 1otwA1 HIS 88 HB3 0.01 0.06 0.10 -0.04 3.20 3.32 1otwA1 HIS 88 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 1otwA1 HIS 88 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 1otwA1 GLY 89 H 0.04 0.05 -0.16 -0.55 8.43 7.81 1otwA1 GLY 89 HA2 0.04 0.12 0.30 -0.51 4.01 3.97 1otwA1 GLY 89 HA3 0.05 0.15 0.83 -0.51 4.01 4.53 1otwA1 GLU 90 H 0.03 0.16 -0.02 -0.55 8.60 8.22 1otwA1 GLU 90 HA 0.02 0.25 0.85 -0.75 4.29 4.66 1otwA1 GLU 90 HB2 -0.02 -0.01 0.21 -0.04 2.09 2.23 1otwA1 GLU 90 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 1otwA1 GLU 90 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1otwA1 GLU 90 HG3 0.02 -0.10 0.02 -0.04 2.34 2.24 1otwA1 ASP 91 H 0.02 0.10 -0.33 -0.55 8.40 7.64 1otwA1 ASP 91 HA -0.00 0.23 0.75 -0.75 4.63 4.85 1otwA1 ASP 91 HB2 0.02 0.01 0.14 -0.04 2.71 2.85 1otwA1 ASP 91 HB3 0.02 -0.00 -0.06 -0.04 2.70 2.61 1otwA1 GLY 92 H 0.07 0.08 0.10 -0.55 8.43 8.13 1otwA1 GLY 92 HA2 0.04 0.19 0.38 -0.51 4.01 4.12 1otwA1 GLY 92 HA3 0.05 0.29 0.46 -0.51 4.01 4.30 1otwA1 GLY 93 H 0.05 0.56 0.48 -0.55 8.43 8.97 1otwA1 GLY 93 HA2 0.40 -0.02 0.37 -0.51 4.01 4.25 1otwA1 GLY 93 HA3 0.23 0.06 0.37 -0.51 4.01 4.16 1otwA1 ILE 94 H 0.16 0.57 0.03 -0.55 8.25 8.46 1otwA1 ILE 94 HA 0.20 0.03 0.36 -0.75 4.18 4.01 1otwA1 ILE 94 HB 0.10 0.18 0.13 -0.04 1.89 2.26 1otwA1 ILE 94 HG12 -0.16 -0.05 -0.14 -0.04 1.49 1.10 1otwA1 ILE 94 HG13 0.08 -0.07 -0.00 -0.04 1.21 1.18 1otwA1 ILE 94 HG23 0.20 0.00 -0.17 -0.04 0.93 0.92 1otwA1 ILE 94 HD13 -0.09 0.03 -0.05 -0.04 0.88 0.73 1otwA1 GLU 95 H 0.14 0.26 -0.27 -0.55 8.60 8.19 1otwA1 GLU 95 HA 0.12 0.04 0.47 -0.75 4.29 4.17 1otwA1 GLU 95 HB2 0.07 0.11 -0.31 -0.04 2.09 1.92 1otwA1 GLU 95 HB3 0.03 0.00 -0.24 -0.04 1.99 1.75 1otwA1 GLU 95 HG2 0.08 0.05 -0.01 -0.04 2.34 2.42 1otwA1 GLU 95 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.26 1otwA1 ALA 96 H 0.16 0.50 -0.22 -0.55 8.40 8.29 1otwA1 ALA 96 HA 0.06 0.01 0.47 -0.75 4.34 4.12 1otwA1 ALA 96 HB3 0.41 0.02 0.05 -0.04 1.41 1.84 1otwA1 TRP 97 H 0.31 0.67 -0.20 -0.55 7.97 8.21 1otwA1 TRP 97 HA -0.09 -0.00 0.53 -0.75 4.62 4.30 1otwA1 TRP 97 HB2 -0.25 0.04 0.10 -0.04 3.23 3.08 1otwA1 TRP 97 HB3 0.22 0.11 0.06 -0.04 3.23 3.58 1otwA1 TRP 97 HD1 0.15 0.01 -0.19 -0.04 7.22 7.15 1otwA1 TRP 97 HE1 0.00 0.37 0.06 -0.04 10.20 10.59 1otwA1 TRP 97 HE3 -1.23 -0.01 -0.05 -0.04 7.59 6.25 1otwA1 TRP 97 HZ2 -0.54 0.03 -0.04 -0.04 7.44 6.86 1otwA1 TRP 97 HZ3 0.42 -0.02 -0.08 -0.04 7.13 7.41 1otwA1 TRP 97 HH2 0.15 0.00 -0.06 -0.04 7.19 7.24 1otwA1 LEU 98 H 0.23 0.52 -0.17 -0.55 8.37 8.39 1otwA1 LEU 98 HA -0.11 0.00 0.65 -0.75 4.35 4.14 1otwA1 LEU 98 HB2 0.05 0.20 0.29 -0.04 1.64 2.13 1otwA1 LEU 98 HB3 -0.05 -0.12 0.05 -0.04 1.64 1.48 1otwA1 LEU 98 HG 0.01 0.12 0.06 -0.04 1.64 1.79 1otwA1 LEU 98 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 1otwA1 LEU 98 HD23 -0.41 -0.04 0.07 -0.04 0.89 0.46 1otwA1 ARG 99 H -0.01 0.60 -0.02 -0.55 8.46 8.48 1otwA1 ARG 99 HA -0.06 -0.03 0.47 -0.75 4.34 3.97 1otwA1 ARG 99 HB2 -0.05 0.15 0.17 -0.04 1.90 2.13 1otwA1 ARG 99 HB3 -0.07 -0.06 -0.04 -0.04 1.80 1.60 1otwA1 ARG 99 HG2 -0.06 -0.05 0.01 -0.04 1.67 1.53 1otwA1 ARG 99 HG3 -0.04 0.11 -0.02 -0.04 1.67 1.68 1otwA1 ARG 99 HD2 -0.15 0.01 -0.00 -0.04 3.22 3.04 1otwA1 ARG 99 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.03 1otwA1 LEU 100 H -0.20 0.48 -0.22 -0.55 8.37 7.88 1otwA1 LEU 100 HA -0.24 -0.05 0.62 -0.75 4.35 3.93 1otwA1 LEU 100 HB2 -0.53 0.12 0.21 -0.04 1.64 1.40 1otwA1 LEU 100 HB3 -0.79 0.10 0.21 -0.04 1.64 1.12 1otwA1 LEU 100 HG -0.39 -0.00 -0.31 -0.04 1.64 0.90 1otwA1 LEU 100 HD13 -0.20 0.01 -0.01 -0.04 0.93 0.70 1otwA1 LEU 100 HD23 -1.27 -0.02 -0.02 -0.04 0.89 -0.45 1otwA1 GLY 101 H -0.20 0.51 -0.17 -0.55 8.43 8.02 1otwA1 GLY 101 HA2 -0.07 0.00 0.46 -0.51 4.01 3.90 1otwA1 GLY 101 HA3 -0.09 0.05 0.25 -0.51 4.01 3.72 1otwA1 GLU 102 H -0.07 0.51 -0.07 -0.55 8.60 8.42 1otwA1 GLU 102 HA -0.03 0.31 0.55 -0.75 4.29 4.38 1otwA1 GLU 102 HB2 -0.05 0.08 0.18 -0.04 2.09 2.26 1otwA1 GLU 102 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 1otwA1 GLU 102 HG2 -0.03 0.03 0.11 -0.04 2.34 2.41 1otwA1 GLU 102 HG3 -0.05 0.04 0.01 -0.04 2.34 2.31 1otwA1 ALA 103 H -0.08 0.53 -0.22 -0.55 8.40 8.09 1otwA1 ALA 103 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1otwA1 ALA 103 HB3 -0.12 0.01 0.17 -0.04 1.41 1.43 1otwA1 VAL 104 H -0.01 0.42 -0.42 -0.55 8.24 7.68 1otwA1 VAL 104 HA 0.23 0.18 0.95 -0.75 4.13 4.74 1otwA1 VAL 104 HB 0.20 -0.08 0.13 -0.04 2.12 2.32 1otwA1 VAL 104 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.88 1otwA1 VAL 104 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 1otwA1 GLY 105 H 0.04 0.40 -0.17 -0.55 8.43 8.15 1otwA1 GLY 105 HA2 0.02 0.03 0.26 -0.51 4.01 3.82 1otwA1 GLY 105 HA3 0.02 0.08 0.47 -0.51 4.01 4.06 1otwA1 LEU 106 H -0.01 0.48 0.04 -0.55 8.37 8.34 1otwA1 LEU 106 HA -0.03 0.13 0.84 -0.75 4.35 4.54 1otwA1 LEU 106 HB2 -0.03 0.03 -0.14 -0.04 1.64 1.46 1otwA1 LEU 106 HB3 -0.04 -0.08 -0.01 -0.04 1.64 1.47 1otwA1 LEU 106 HG -0.02 0.07 -0.22 -0.04 1.64 1.42 1otwA1 LEU 106 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1otwA1 LEU 106 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.71 1otwA1 SER 107 H -0.01 0.07 0.13 -0.55 8.46 8.10 1otwA1 SER 107 HA -0.02 0.25 0.73 -0.75 4.49 4.69 1otwA1 SER 107 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.02 1otwA1 SER 107 HB3 -0.00 0.15 0.06 -0.04 3.93 4.10 1otwA1 ARG 108 H -0.02 0.21 0.15 -0.55 8.46 8.25 1otwA1 ARG 108 HA -0.09 0.14 0.40 -0.75 4.34 4.04 1otwA1 ARG 108 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 1otwA1 ARG 108 HB3 -0.04 0.05 0.06 -0.04 1.80 1.83 1otwA1 ARG 108 HG2 -0.04 0.05 0.04 -0.04 1.67 1.68 1otwA1 ARG 108 HG3 -0.02 -0.03 0.12 -0.04 1.67 1.70 1otwA1 ARG 108 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 1otwA1 ARG 108 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 1otwA1 ASP 109 H -0.01 0.07 -0.23 -0.55 8.40 7.68 1otwA1 ASP 109 HA 0.01 0.10 0.30 -0.75 4.63 4.29 1otwA1 ASP 109 HB2 0.02 0.04 0.04 -0.04 2.71 2.77 1otwA1 ASP 109 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 1otwA1 ASP 110 H 0.02 0.05 -0.22 -0.55 8.40 7.71 1otwA1 ASP 110 HA 0.16 0.05 0.46 -0.75 4.63 4.54 1otwA1 ASP 110 HB2 -0.01 0.17 0.07 -0.04 2.71 2.90 1otwA1 ASP 110 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 1otwA1 LEU 111 H -0.05 0.30 -0.34 -0.55 8.37 7.73 1otwA1 LEU 111 HA 0.04 0.07 0.56 -0.75 4.35 4.27 1otwA1 LEU 111 HB2 -0.30 0.11 0.17 -0.04 1.64 1.58 1otwA1 LEU 111 HB3 -0.95 0.01 -0.04 -0.04 1.64 0.62 1otwA1 LEU 111 HG -0.05 0.04 0.00 -0.04 1.64 1.59 1otwA1 LEU 111 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1otwA1 LEU 111 HD23 -0.23 -0.01 -0.04 -0.04 0.89 0.57 1otwA1 LEU 112 H -0.04 0.47 0.12 -0.55 8.37 8.37 1otwA1 LEU 112 HA 0.23 0.07 0.23 -0.75 4.35 4.12 1otwA1 LEU 112 HB2 0.04 -0.06 0.04 -0.04 1.64 1.62 1otwA1 LEU 112 HB3 0.10 0.01 0.01 -0.04 1.64 1.71 1otwA1 LEU 112 HG -0.06 0.05 0.04 -0.04 1.64 1.63 1otwA1 LEU 112 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.78 1otwA1 LEU 112 HD23 0.21 0.00 -0.02 -0.04 0.89 1.04 1otwA1 SER 113 H 0.08 0.48 -0.25 -0.55 8.46 8.23 1otwA1 SER 113 HA 0.08 0.08 0.54 -0.75 4.49 4.43 1otwA1 SER 113 HB2 0.05 -0.02 0.04 -0.04 3.95 3.97 1otwA1 SER 113 HB3 0.06 -0.04 0.08 -0.04 3.93 3.98 1otwA1 GLU 114 H 0.16 0.33 -0.39 -0.55 8.60 8.15 1otwA1 GLU 114 HA 0.19 0.02 0.27 -0.75 4.29 4.01 1otwA1 GLU 114 HB2 0.14 0.24 -0.01 -0.04 2.09 2.42 1otwA1 GLU 114 HB3 0.14 -0.11 0.14 -0.04 1.99 2.13 1otwA1 GLU 114 HG2 0.30 -0.01 -0.03 -0.04 2.34 2.56 1otwA1 GLU 114 HG3 0.22 0.13 -0.31 -0.04 2.34 2.34 1otwA1 ARG 115 H 0.09 0.08 -0.31 -0.55 8.46 7.76 1otwA1 ARG 115 HA 0.06 0.16 0.24 -0.75 4.34 4.05 1otwA1 ARG 115 HB2 -0.12 -0.04 0.04 -0.04 1.90 1.73 1otwA1 ARG 115 HB3 -0.24 -0.01 -0.03 -0.04 1.80 1.48 1otwA1 ARG 115 HG2 -0.05 0.04 -0.02 -0.04 1.67 1.60 1otwA1 ARG 115 HG3 -0.00 0.09 -0.08 -0.04 1.67 1.64 1otwA1 ARG 115 HD2 -0.05 -0.05 -0.02 -0.04 3.22 3.07 1otwA1 ARG 115 HD3 -0.09 -0.00 -0.02 -0.04 3.22 3.07 1otwA1 HIS 116 H 0.20 0.08 -0.24 -0.55 8.41 7.90 1otwA1 HIS 116 HA 0.49 0.16 0.56 -0.75 4.63 5.09 1otwA1 HIS 116 HB2 0.15 0.02 -0.08 -0.04 3.26 3.31 1otwA1 HIS 116 HB3 0.23 -0.02 0.07 -0.04 3.20 3.44 1otwA1 HIS 116 HD2 0.24 0.02 -0.04 -0.04 6.97 7.15 1otwA1 HIS 116 HE1 0.06 -0.05 0.01 -0.04 7.75 7.73 1otwA1 VAL 117 H 0.13 0.36 -0.49 -0.55 8.24 7.68 1otwA1 VAL 117 HA -0.08 -0.04 0.45 -0.75 4.13 3.70 1otwA1 VAL 117 HB -0.19 0.18 0.11 -0.04 2.12 2.18 1otwA1 VAL 117 HG13 -0.59 -0.01 -0.13 -0.04 0.97 0.20 1otwA1 VAL 117 HG23 0.07 -0.03 0.01 -0.04 0.95 0.97 1otwA1 LEU 118 H -0.33 0.07 0.23 -0.55 8.37 7.80 1otwA1 LEU 118 HA -1.28 0.20 0.41 -0.75 4.35 2.93 1otwA1 LEU 118 HB2 -0.39 -0.16 0.13 -0.04 1.64 1.19 1otwA1 LEU 118 HB3 -0.56 -0.05 0.12 -0.04 1.64 1.11 1otwA1 LEU 118 HG -0.40 0.20 0.12 -0.04 1.64 1.51 1otwA1 LEU 118 HD13 -0.39 0.02 -0.04 -0.04 0.93 0.48 1otwA1 LEU 118 HD23 -0.99 0.01 0.06 -0.04 0.89 -0.07 1otwA1 PRO 119 HA -0.81 0.13 0.47 -0.51 4.44 3.72 1otwA1 PRO 119 HB2 -0.37 0.03 0.04 -0.04 2.28 1.94 1otwA1 PRO 119 HB3 -0.36 0.08 0.17 -0.04 2.02 1.88 1otwA1 PRO 119 HG2 -0.29 -0.02 0.18 -0.04 2.03 1.86 1otwA1 PRO 119 HG3 -0.08 0.06 0.17 -0.04 2.03 2.14 1otwA1 PRO 119 HD2 -0.92 0.08 0.31 -0.04 3.68 3.10 1otwA1 PRO 119 HD3 -1.04 0.30 0.24 -0.04 3.65 3.12 1otwA1 GLY 120 H -0.34 0.16 -0.11 -0.55 8.43 7.60 1otwA1 GLY 120 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 1otwA1 GLY 120 HA3 -0.13 0.07 0.27 -0.51 4.01 3.71 1otwA1 VAL 121 H -0.29 0.15 -0.28 -0.55 8.24 7.28 1otwA1 VAL 121 HA -0.11 0.06 0.55 -0.75 4.13 3.88 1otwA1 VAL 121 HB -0.26 0.17 0.14 -0.04 2.12 2.13 1otwA1 VAL 121 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.74 1otwA1 VAL 121 HG23 -0.17 -0.01 0.08 -0.04 0.95 0.81 1otwA1 ARG 122 H -0.41 0.51 -0.12 -0.55 8.46 7.88 1otwA1 ARG 122 HA -0.25 0.01 0.26 -0.75 4.34 3.61 1otwA1 ARG 122 HB2 -0.80 0.04 -0.03 -0.04 1.90 1.07 1otwA1 ARG 122 HB3 -0.63 0.09 0.12 -0.04 1.80 1.33 1otwA1 ARG 122 HG2 -0.10 -0.00 -0.27 -0.04 1.67 1.26 1otwA1 ARG 122 HG3 -0.09 -0.07 -0.03 -0.04 1.67 1.43 1otwA1 ARG 122 HD2 -0.16 -0.02 -0.07 -0.04 3.22 2.93 1otwA1 ARG 122 HD3 0.12 -0.06 -0.10 -0.04 3.22 3.14 1otwA1 PHE 123 H -0.17 0.45 -0.26 -0.55 8.34 7.80 1otwA1 PHE 123 HA 0.07 0.04 0.37 -0.75 4.62 4.35 1otwA1 PHE 123 HB2 0.01 0.06 0.10 -0.04 3.15 3.28 1otwA1 PHE 123 HB3 0.05 -0.02 -0.01 -0.04 3.06 3.04 1otwA1 PHE 123 HD2 0.05 -0.03 -0.10 -0.04 7.28 7.16 1otwA1 PHE 123 HE2 0.15 -0.02 -0.04 -0.04 7.38 7.43 1otwA1 PHE 123 HZ 0.21 -0.01 0.01 -0.04 7.32 7.48 1otwA1 ALA 124 H 0.11 0.38 -0.18 -0.55 8.40 8.16 1otwA1 ALA 124 HA 0.10 0.04 0.59 -0.75 4.34 4.31 1otwA1 ALA 124 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1otwA1 VAL 125 H 0.14 0.72 -0.08 -0.55 8.24 8.46 1otwA1 VAL 125 HA 0.23 0.02 0.38 -0.75 4.13 4.00 1otwA1 VAL 125 HB 0.41 0.06 0.05 -0.04 2.12 2.60 1otwA1 VAL 125 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 1otwA1 VAL 125 HG23 0.25 0.01 -0.04 -0.04 0.95 1.12 1otwA1 ASP 126 H 0.25 0.65 -0.17 -0.55 8.40 8.59 1otwA1 ASP 126 HA 0.17 -0.03 0.44 -0.75 4.63 4.46 1otwA1 ASP 126 HB2 0.27 0.13 0.20 -0.04 2.71 3.27 1otwA1 ASP 126 HB3 0.20 -0.09 0.03 -0.04 2.70 2.79 1otwA1 ALA 127 H 0.20 0.43 -0.43 -0.55 8.40 8.05 1otwA1 ALA 127 HA 0.22 -0.01 0.39 -0.75 4.34 4.19 1otwA1 ALA 127 HB3 0.24 0.04 0.10 -0.04 1.41 1.75 1otwA1 TYR 128 H 0.28 0.38 -0.22 -0.55 8.29 8.19 1otwA1 TYR 128 HA 0.27 0.03 0.56 -0.75 4.56 4.67 1otwA1 TYR 128 HB2 0.04 0.03 0.15 -0.04 3.06 3.24 1otwA1 TYR 128 HB3 0.08 0.13 0.13 -0.04 2.98 3.28 1otwA1 TYR 128 HD2 0.15 -0.01 0.02 -0.04 7.15 7.26 1otwA1 TYR 128 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.80 1otwA1 LEU 129 H 0.15 0.41 -0.07 -0.55 8.37 8.31 1otwA1 LEU 129 HA -0.08 0.01 0.48 -0.75 4.35 4.01 1otwA1 LEU 129 HB2 -0.03 0.00 0.10 -0.04 1.64 1.68 1otwA1 LEU 129 HB3 0.06 0.13 0.14 -0.04 1.64 1.94 1otwA1 LEU 129 HG 0.01 0.01 -0.30 -0.04 1.64 1.32 1otwA1 LEU 129 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1otwA1 LEU 129 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1otwA1 ASN 130 H 0.16 0.61 -0.12 -0.55 8.53 8.63 1otwA1 ASN 130 HA 0.07 0.03 0.40 -0.75 4.76 4.50 1otwA1 ASN 130 HB2 0.16 0.07 0.13 -0.04 2.88 3.19 1otwA1 ASN 130 HB3 0.10 -0.04 0.02 -0.04 2.79 2.83 1otwA1 ASN 130 HD21 0.10 -0.07 -0.04 -0.04 7.03 6.98 1otwA1 ASN 130 HD22 0.12 -0.01 -0.11 -0.04 7.74 7.70 1otwA1 PHE 131 H 0.37 0.54 -0.21 -0.55 8.34 8.49 1otwA1 PHE 131 HA 0.02 -0.03 0.50 -0.75 4.62 4.36 1otwA1 PHE 131 HB2 0.12 0.02 0.14 -0.04 3.15 3.39 1otwA1 PHE 131 HB3 0.37 0.16 0.18 -0.04 3.06 3.72 1otwA1 PHE 131 HD2 0.03 0.04 -0.07 -0.04 7.28 7.25 1otwA1 PHE 131 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.26 1otwA1 PHE 131 HZ -0.00 -0.05 -0.11 -0.04 7.32 7.12 1otwA1 ALA 132 H 0.17 0.48 -0.19 -0.55 8.40 8.31 1otwA1 ALA 132 HA -0.10 -0.05 0.41 -0.75 4.34 3.85 1otwA1 ALA 132 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1otwA1 ARG 133 H -0.01 0.47 -0.22 -0.55 8.46 8.15 1otwA1 ARG 133 HA -0.05 0.05 0.47 -0.75 4.34 4.06 1otwA1 ARG 133 HB2 -0.00 0.11 0.14 -0.04 1.90 2.10 1otwA1 ARG 133 HB3 -0.02 -0.07 -0.00 -0.04 1.80 1.67 1otwA1 ARG 133 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.55 1otwA1 ARG 133 HG3 -0.01 0.25 -0.02 -0.04 1.67 1.85 1otwA1 ARG 133 HD2 -0.00 -0.06 -0.09 -0.04 3.22 3.03 1otwA1 ARG 133 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.05 1otwA1 ARG 134 H -0.10 0.24 -0.22 -0.55 8.46 7.82 1otwA1 ARG 134 HA -0.07 0.17 0.73 -0.75 4.34 4.41 1otwA1 ARG 134 HB2 -0.08 -0.03 0.06 -0.04 1.90 1.81 1otwA1 ARG 134 HB3 -0.06 -0.09 0.02 -0.04 1.80 1.63 1otwA1 ARG 134 HG2 -0.03 0.01 -0.21 -0.04 1.67 1.40 1otwA1 ARG 134 HG3 -0.01 0.26 0.04 -0.04 1.67 1.91 1otwA1 ARG 134 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1otwA1 ARG 134 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1otwA1 ALA 135 H -0.39 0.49 0.07 -0.55 8.40 8.03 1otwA1 ALA 135 HA -0.25 -0.03 0.45 -0.75 4.34 3.75 1otwA1 ALA 135 HB3 -0.85 -0.03 0.07 -0.04 1.41 0.56 1otwA1 CYS 136 H -0.20 0.00 0.17 -0.55 8.50 7.92 1otwA1 CYS 136 HA -0.10 0.26 0.53 -0.75 4.58 4.51 1otwA1 CYS 136 HB2 -0.23 0.00 0.17 -0.04 2.97 2.87 1otwA1 CYS 136 HB3 -0.13 0.09 0.16 -0.04 2.97 3.04 1otwA1 TRP 137 H 0.06 0.26 0.19 -0.55 7.97 7.93 1otwA1 TRP 137 HA -0.25 0.18 0.19 -0.75 4.62 3.99 1otwA1 TRP 137 HB2 -0.30 0.01 -0.02 -0.04 3.23 2.87 1otwA1 TRP 137 HB3 -0.20 0.27 -0.11 -0.04 3.23 3.15 1otwA1 TRP 137 HD1 -0.13 0.28 0.22 -0.04 7.22 7.55 1otwA1 TRP 137 HE1 -0.09 0.01 0.06 -0.04 10.20 10.13 1otwA1 TRP 137 HE3 -0.41 -0.01 -0.39 -0.04 7.59 6.74 1otwA1 TRP 137 HZ2 -0.06 0.00 -0.00 -0.04 7.44 7.34 1otwA1 TRP 137 HZ3 -0.23 0.01 -0.06 -0.04 7.13 6.80 1otwA1 TRP 137 HH2 -0.05 0.00 -0.02 -0.04 7.19 7.08 1otwA1 GLN 138 H -1.30 0.08 -0.19 -0.55 8.47 6.52 1otwA1 GLN 138 HA -0.83 0.07 0.35 -0.75 4.36 3.19 1otwA1 GLN 138 HB2 -1.57 -0.04 0.04 -0.04 2.15 0.55 1otwA1 GLN 138 HB3 -1.25 0.05 -0.04 -0.04 2.02 0.74 1otwA1 GLN 138 HG2 -1.14 0.06 0.01 -0.04 2.40 1.29 1otwA1 GLN 138 HG3 -2.94 -0.01 0.01 -0.04 2.39 -0.58 1otwA1 GLN 138 HE21 -0.33 0.03 0.03 -0.04 6.97 6.65 1otwA1 GLN 138 HE22 -0.41 0.03 0.01 -0.04 7.69 7.27 1otwA1 GLU 139 H -0.46 0.13 -0.19 -0.55 8.60 7.53 1otwA1 GLU 139 HA -0.04 0.03 0.35 -0.75 4.29 3.88 1otwA1 GLU 139 HB2 -0.15 0.06 0.07 -0.04 2.09 2.03 1otwA1 GLU 139 HB3 0.17 0.03 -0.07 -0.04 1.99 2.08 1otwA1 GLU 139 HG2 0.11 0.01 -0.01 -0.04 2.34 2.40 1otwA1 GLU 139 HG3 -0.11 -0.07 0.02 -0.04 2.34 2.13 1otwA1 ALA 140 H -0.16 0.52 -0.27 -0.55 8.40 7.94 1otwA1 ALA 140 HA 0.32 0.03 0.43 -0.75 4.34 4.35 1otwA1 ALA 140 HB3 -0.12 0.04 -0.02 -0.04 1.41 1.27 1otwA1 ALA 141 H -0.12 0.78 -0.02 -0.55 8.40 8.49 1otwA1 ALA 141 HA -0.01 0.02 0.49 -0.75 4.34 4.08 1otwA1 ALA 141 HB3 -0.46 -0.00 0.07 -0.04 1.41 0.97 1otwA1 CYS 142 H 0.04 0.44 -0.40 -0.55 8.50 8.02 1otwA1 CYS 142 HA 0.14 0.03 0.33 -0.75 4.58 4.32 1otwA1 CYS 142 HB2 0.09 0.11 0.12 -0.04 2.97 3.25 1otwA1 CYS 142 HB3 0.12 -0.07 0.05 -0.04 2.97 3.03 1otwA1 SER 143 H 0.26 0.42 -0.35 -0.55 8.46 8.25 1otwA1 SER 143 HA 0.17 -0.00 0.39 -0.75 4.49 4.29 1otwA1 SER 143 HB2 0.25 -0.07 0.08 -0.04 3.95 4.17 1otwA1 SER 143 HB3 0.37 0.03 0.08 -0.04 3.93 4.36 1otwA1 SER 144 H 0.29 0.44 -0.61 -0.55 8.46 8.03 1otwA1 SER 144 HA 0.27 0.08 0.62 -0.75 4.49 4.70 1otwA1 SER 144 HB2 0.17 -0.11 0.08 -0.04 3.95 4.06 1otwA1 SER 144 HB3 0.39 0.06 0.10 -0.04 3.93 4.43 1otwA1 LEU 145 H 0.10 0.58 -0.30 -0.55 8.37 8.21 1otwA1 LEU 145 HA -0.03 0.00 0.17 -0.75 4.35 3.73 1otwA1 LEU 145 HB2 0.01 0.18 0.12 -0.04 1.64 1.91 1otwA1 LEU 145 HB3 -0.10 -0.05 0.12 -0.04 1.64 1.57 1otwA1 LEU 145 HG 0.08 0.02 0.02 -0.04 1.64 1.71 1otwA1 LEU 145 HD13 0.03 0.04 -0.04 -0.04 0.93 0.92 1otwA1 LEU 145 HD23 -0.01 -0.05 -0.07 -0.04 0.89 0.72 1otwA1 THR 146 H 0.02 0.29 -0.43 -0.55 8.28 7.60 1otwA1 THR 146 HA -0.24 0.11 0.66 -0.75 4.39 4.17 1otwA1 THR 146 HB 0.33 -0.07 0.09 -0.04 4.32 4.62 1otwA1 THR 146 HG23 0.17 0.02 -0.02 -0.04 1.22 1.35 1otwA1 GLU 147 H -0.05 0.62 -0.11 -0.55 8.60 8.52 1otwA1 GLU 147 HA 0.04 -0.01 0.49 -0.75 4.29 4.06 1otwA1 GLU 147 HB2 -0.02 0.07 0.05 -0.04 2.09 2.14 1otwA1 GLU 147 HB3 -0.01 0.02 0.05 -0.04 1.99 2.00 1otwA1 GLU 147 HG2 0.12 -0.09 0.06 -0.04 2.34 2.39 1otwA1 GLU 147 HG3 0.10 0.16 0.12 -0.04 2.34 2.68 1otwA1 LEU 148 H -0.44 0.54 -0.47 -0.55 8.37 7.46 1otwA1 LEU 148 HA -0.24 0.02 0.41 -0.75 4.35 3.78 1otwA1 LEU 148 HB2 -1.59 0.06 0.05 -0.04 1.64 0.11 1otwA1 LEU 148 HB3 -0.51 -0.04 0.00 -0.04 1.64 1.04 1otwA1 LEU 148 HG -0.30 0.02 0.13 -0.04 1.64 1.45 1otwA1 LEU 148 HD13 -0.26 -0.00 -0.04 -0.04 0.93 0.58 1otwA1 LEU 148 HD23 -0.13 -0.02 0.03 -0.04 0.89 0.72 1otwA1 PHE 149 H -0.60 0.49 -0.51 -0.55 8.34 7.17 1otwA1 PHE 149 HA -0.19 0.14 0.62 -0.75 4.62 4.44 1otwA1 PHE 149 HB2 -1.85 0.05 0.06 -0.04 3.15 1.38 1otwA1 PHE 149 HB3 -0.67 -0.03 0.15 -0.04 3.06 2.46 1otwA1 PHE 149 HD2 -0.37 0.02 -0.05 -0.04 7.28 6.84 1otwA1 PHE 149 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.25 1otwA1 PHE 149 HZ -0.06 0.21 -0.04 -0.04 7.32 7.39 1otwA1 ALA 150 H -0.03 0.44 -0.23 -0.55 8.40 8.03 1otwA1 ALA 150 HA 0.31 0.01 0.28 -0.75 4.34 4.18 1otwA1 ALA 150 HB3 0.28 0.04 0.08 -0.04 1.41 1.76 1otwA1 PRO 151 HA 0.16 0.03 0.47 -0.51 4.44 4.59 1otwA1 PRO 151 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 1otwA1 PRO 151 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1otwA1 PRO 151 HG2 0.00 0.08 0.02 -0.04 2.03 2.09 1otwA1 PRO 151 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 1otwA1 PRO 151 HD2 0.02 0.18 -0.14 -0.04 3.68 3.70 1otwA1 PRO 151 HD3 0.07 0.16 0.13 -0.04 3.65 3.98 1otwA1 GLN 152 H 0.06 0.24 -0.44 -0.55 8.47 7.78 1otwA1 GLN 152 HA 0.01 0.06 0.42 -0.75 4.36 4.10 1otwA1 GLN 152 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 1otwA1 GLN 152 HB3 0.04 0.15 0.09 -0.04 2.02 2.26 1otwA1 GLN 152 HG2 -0.03 -0.02 -0.12 -0.04 2.40 2.19 1otwA1 GLN 152 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 1otwA1 GLN 152 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1otwA1 GLN 152 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1otwA1 ILE 153 H 0.06 0.32 -0.04 -0.55 8.25 8.04 1otwA1 ILE 153 HA -0.18 0.07 0.41 -0.75 4.18 3.72 1otwA1 ILE 153 HB 0.01 0.02 0.12 -0.04 1.89 2.00 1otwA1 ILE 153 HG12 -0.41 -0.00 -0.02 -0.04 1.49 1.01 1otwA1 ILE 153 HG13 -0.67 0.03 0.06 -0.04 1.21 0.59 1otwA1 ILE 153 HG23 -0.15 0.03 0.04 -0.04 0.93 0.81 1otwA1 ILE 153 HD13 -0.83 -0.02 -0.10 -0.04 0.88 -0.12 1otwA1 HIS 154 H -0.01 0.52 -0.16 -0.55 8.41 8.22 1otwA1 HIS 154 HA -0.36 0.01 0.37 -0.75 4.63 3.90 1otwA1 HIS 154 HB2 -0.01 0.07 0.12 -0.04 3.26 3.40 1otwA1 HIS 154 HB3 0.01 0.04 0.01 -0.04 3.20 3.22 1otwA1 HIS 154 HD2 0.09 -0.03 -0.57 -0.04 6.97 6.42 1otwA1 HIS 154 HE1 0.64 -0.02 -0.08 -0.04 7.75 8.25 1otwA1 GLN 155 H 0.03 0.57 -0.11 -0.55 8.47 8.41 1otwA1 GLN 155 HA -0.03 -0.01 0.46 -0.75 4.36 4.02 1otwA1 GLN 155 HB2 -0.00 0.07 0.16 -0.04 2.15 2.33 1otwA1 GLN 155 HB3 -0.02 0.11 0.13 -0.04 2.02 2.19 1otwA1 GLN 155 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.31 1otwA1 GLN 155 HG3 -0.03 -0.01 -0.10 -0.04 2.39 2.21 1otwA1 GLN 155 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 1otwA1 GLN 155 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.60 1otwA1 SER 156 H -0.11 0.50 -0.29 -0.55 8.46 8.01 1otwA1 SER 156 HA -0.06 0.02 0.35 -0.75 4.49 4.04 1otwA1 SER 156 HB2 -0.41 -0.03 0.06 -0.04 3.95 3.53 1otwA1 SER 156 HB3 -0.16 0.07 0.11 -0.04 3.93 3.91 1otwA1 ARG 157 H -0.33 0.40 -0.19 -0.55 8.46 7.78 1otwA1 ARG 157 HA -0.63 0.06 0.52 -0.75 4.34 3.53 1otwA1 ARG 157 HB2 -0.98 0.12 0.15 -0.04 1.90 1.15 1otwA1 ARG 157 HB3 -1.88 -0.05 -0.01 -0.04 1.80 -0.17 1otwA1 ARG 157 HG2 -0.94 -0.03 -0.00 -0.04 1.67 0.66 1otwA1 ARG 157 HG3 -0.52 0.18 0.09 -0.04 1.67 1.37 1otwA1 ARG 157 HD2 -1.55 -0.02 -0.00 -0.04 3.22 1.60 1otwA1 ARG 157 HD3 -1.80 -0.03 -0.03 -0.04 3.22 1.32 1otwA1 LEU 158 H -0.22 0.47 -0.06 -0.55 8.37 8.02 1otwA1 LEU 158 HA -0.21 -0.01 0.45 -0.75 4.35 3.82 1otwA1 LEU 158 HB2 -0.08 0.13 0.18 -0.04 1.64 1.84 1otwA1 LEU 158 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.47 1otwA1 LEU 158 HG 0.07 0.08 0.03 -0.04 1.64 1.79 1otwA1 LEU 158 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.71 1otwA1 LEU 158 HD23 0.06 -0.00 0.02 -0.04 0.89 0.93 1otwA1 ASP 159 H -0.08 0.45 -0.33 -0.55 8.40 7.89 1otwA1 ASP 159 HA -0.07 0.03 0.50 -0.75 4.63 4.34 1otwA1 ASP 159 HB2 0.02 0.08 0.13 -0.04 2.71 2.89 1otwA1 ASP 159 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1otwA1 SER 160 H 0.03 0.24 -0.15 -0.55 8.46 8.04 1otwA1 SER 160 HA -0.10 0.14 0.85 -0.75 4.49 4.62 1otwA1 SER 160 HB2 -0.05 0.14 0.16 -0.04 3.95 4.15 1otwA1 SER 160 HB3 0.20 -0.07 0.04 -0.04 3.93 4.06 1otwA1 TRP 161 H 0.27 0.53 0.16 -0.55 7.97 8.38 1otwA1 TRP 161 HA 0.09 0.05 0.32 -0.75 4.62 4.33 1otwA1 TRP 161 HB2 0.27 0.15 0.11 -0.04 3.23 3.72 1otwA1 TRP 161 HB3 0.28 -0.03 -0.03 -0.04 3.23 3.40 1otwA1 TRP 161 HD1 0.12 0.01 -0.08 -0.04 7.22 7.24 1otwA1 TRP 161 HE1 -0.11 -0.04 -0.19 -0.04 10.20 9.82 1otwA1 TRP 161 HE3 0.15 0.04 -0.08 -0.04 7.59 7.66 1otwA1 TRP 161 HZ2 -0.62 -0.04 -0.05 -0.04 7.44 6.69 1otwA1 TRP 161 HZ3 0.17 -0.00 -0.07 -0.04 7.13 7.18 1otwA1 TRP 161 HH2 -0.23 -0.04 -0.05 -0.04 7.19 6.83 1otwA1 PRO 162 HA 0.07 0.10 0.26 -0.51 4.44 4.37 1otwA1 PRO 162 HB2 -0.09 0.02 -0.05 -0.04 2.28 2.12 1otwA1 PRO 162 HB3 -0.07 -0.02 0.03 -0.04 2.02 1.92 1otwA1 PRO 162 HG2 -0.24 0.14 0.05 -0.04 2.03 1.93 1otwA1 PRO 162 HG3 -0.50 -0.04 0.03 -0.04 2.03 1.49 1otwA1 PRO 162 HD2 -0.05 0.12 -0.41 -0.04 3.68 3.30 1otwA1 PRO 162 HD3 -0.01 0.12 0.09 -0.04 3.65 3.80 1otwA1 GLN 163 H -0.15 0.21 -0.38 -0.55 8.47 7.60 1otwA1 GLN 163 HA -0.12 0.01 0.36 -0.75 4.36 3.86 1otwA1 GLN 163 HB2 -0.19 -0.05 0.07 -0.04 2.15 1.95 1otwA1 GLN 163 HB3 -0.45 0.14 0.11 -0.04 2.02 1.78 1otwA1 GLN 163 HG2 -0.19 0.04 -0.15 -0.04 2.40 2.05 1otwA1 GLN 163 HG3 -0.12 -0.07 0.05 -0.04 2.39 2.21 1otwA1 GLN 163 HE21 -0.07 -0.04 0.01 -0.04 6.97 6.83 1otwA1 GLN 163 HE22 -0.08 -0.04 0.02 -0.04 7.69 7.55 1otwA1 HIS 164 H -0.36 0.35 -0.08 -0.55 8.41 7.77 1otwA1 HIS 164 HA -0.30 0.07 0.52 -0.75 4.63 4.16 1otwA1 HIS 164 HB2 -1.04 0.05 0.10 -0.04 3.26 2.33 1otwA1 HIS 164 HB3 -1.11 -0.07 0.10 -0.04 3.20 2.08 1otwA1 HIS 164 HD2 -0.23 0.10 -0.18 -0.04 6.97 6.62 1otwA1 HIS 164 HE1 -0.14 -0.10 0.01 -0.04 7.75 7.47 1otwA1 TYR 165 H -0.23 0.70 -0.15 -0.55 8.29 8.06 1otwA1 TYR 165 HA -0.33 0.12 0.92 -0.75 4.56 4.51 1otwA1 TYR 165 HB2 -0.68 0.00 0.19 -0.04 3.06 2.54 1otwA1 TYR 165 HB3 -1.56 -0.11 0.12 -0.04 2.98 1.39 1otwA1 TYR 165 HD2 -0.20 -0.01 -0.01 -0.04 7.15 6.89 1otwA1 TYR 165 HE2 -0.40 0.15 -0.04 -0.04 6.85 6.52 1otwA1 PRO 166 HA -0.04 0.16 0.51 -0.51 4.44 4.56 1otwA1 PRO 166 HB2 0.04 -0.08 0.06 -0.04 2.28 2.26 1otwA1 PRO 166 HB3 -0.01 0.17 0.14 -0.04 2.02 2.28 1otwA1 PRO 166 HG2 0.12 -0.08 0.00 -0.04 2.03 2.04 1otwA1 PRO 166 HG3 0.04 0.06 0.04 -0.04 2.03 2.12 1otwA1 PRO 166 HD2 0.08 0.09 0.02 -0.04 3.68 3.82 1otwA1 PRO 166 HD3 -0.05 0.31 -0.42 -0.04 3.65 3.45 1otwA1 TRP 167 H -0.25 0.08 -0.36 -0.55 7.97 6.89 1otwA1 TRP 167 HA 0.03 0.06 0.57 -0.75 4.62 4.53 1otwA1 TRP 167 HB2 0.01 -0.00 0.04 -0.04 3.23 3.23 1otwA1 TRP 167 HB3 0.02 -0.02 0.07 -0.04 3.23 3.25 1otwA1 TRP 167 HD1 0.05 0.02 0.03 -0.04 7.22 7.28 1otwA1 TRP 167 HE1 0.13 0.11 0.08 -0.04 10.20 10.47 1otwA1 TRP 167 HE3 -0.03 0.04 -0.29 -0.04 7.59 7.26 1otwA1 TRP 167 HZ2 -0.22 0.02 -0.03 -0.04 7.44 7.16 1otwA1 TRP 167 HZ3 -0.12 0.08 0.06 -0.04 7.13 7.10 1otwA1 TRP 167 HH2 -0.30 -0.07 0.04 -0.04 7.19 6.82 1otwA1 ILE 168 H -0.60 0.42 -0.24 -0.55 8.25 7.28 1otwA1 ILE 168 HA -0.06 0.29 0.77 -0.75 4.18 4.43 1otwA1 ILE 168 HB -0.20 0.14 0.09 -0.04 1.89 1.88 1otwA1 ILE 168 HG12 -0.73 0.00 0.01 -0.04 1.49 0.73 1otwA1 ILE 168 HG13 -1.84 -0.03 0.04 -0.04 1.21 -0.66 1otwA1 ILE 168 HG23 -0.22 -0.02 -0.21 -0.04 0.93 0.44 1otwA1 ILE 168 HD13 -0.57 -0.02 -0.02 -0.04 0.88 0.22 1otwA1 LYS 169 H -0.00 0.43 0.31 -0.55 8.42 8.60 1otwA1 LYS 169 HA 0.05 0.11 0.45 -0.75 4.32 4.18 1otwA1 LYS 169 HB2 -0.01 -0.07 0.20 -0.04 1.87 1.95 1otwA1 LYS 169 HB3 0.02 -0.15 0.09 -0.04 1.79 1.70 1otwA1 LYS 169 HG2 0.06 0.04 0.05 -0.04 1.46 1.56 1otwA1 LYS 169 HG3 0.06 0.26 0.19 -0.04 1.46 1.94 1otwA1 LYS 169 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1otwA1 LYS 169 HD3 0.03 -0.08 0.04 -0.04 1.68 1.62 1otwA1 LYS 169 HE2 0.04 -0.06 0.02 -0.04 2.99 2.95 1otwA1 LYS 169 HE3 0.06 0.10 0.05 -0.04 2.99 3.16 1otwA1 GLU 170 H 0.08 0.18 0.19 -0.55 8.60 8.51 1otwA1 GLU 170 HA 0.34 0.15 0.32 -0.75 4.29 4.34 1otwA1 GLU 170 HB2 0.10 0.09 0.17 -0.04 2.09 2.41 1otwA1 GLU 170 HB3 0.08 -0.06 0.14 -0.04 1.99 2.11 1otwA1 GLU 170 HG2 0.07 0.00 -0.00 -0.04 2.34 2.37 1otwA1 GLU 170 HG3 0.13 -0.05 -0.16 -0.04 2.34 2.22 1otwA1 GLU 171 H 0.03 0.09 -0.30 -0.55 8.60 7.87 1otwA1 GLU 171 HA 0.09 0.07 0.21 -0.75 4.29 3.90 1otwA1 GLU 171 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 1otwA1 GLU 171 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1otwA1 GLU 171 HG2 -0.02 0.05 -0.07 -0.04 2.34 2.26 1otwA1 GLU 171 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.27 1otwA1 GLY 172 H -0.11 0.45 -0.36 -0.55 8.43 7.87 1otwA1 GLY 172 HA2 -0.17 0.01 0.25 -0.51 4.01 3.59 1otwA1 GLY 172 HA3 -0.29 0.12 0.27 -0.51 4.01 3.60 1otwA1 TYR 173 H 0.00 0.56 -0.32 -0.55 8.29 7.98 1otwA1 TYR 173 HA -0.11 0.06 0.43 -0.75 4.56 4.19 1otwA1 TYR 173 HB2 0.04 0.18 0.09 -0.04 3.06 3.33 1otwA1 TYR 173 HB3 0.05 -0.08 0.08 -0.04 2.98 2.99 1otwA1 TYR 173 HD2 0.12 0.00 0.01 -0.04 7.15 7.24 1otwA1 TYR 173 HE2 0.18 0.05 -0.17 -0.04 6.85 6.87 1otwA1 PHE 174 H 0.18 0.42 -0.42 -0.55 8.34 7.96 1otwA1 PHE 174 HA 0.03 0.04 0.24 -0.75 4.62 4.17 1otwA1 PHE 174 HB2 0.01 0.11 0.14 -0.04 3.15 3.36 1otwA1 PHE 174 HB3 -0.00 0.02 0.10 -0.04 3.06 3.14 1otwA1 PHE 174 HD2 0.04 0.00 -0.09 -0.04 7.28 7.19 1otwA1 PHE 174 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1otwA1 PHE 174 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26 1otwA1 TYR 175 H 0.15 0.27 -0.25 -0.55 8.29 7.92 1otwA1 TYR 175 HA 0.03 0.01 0.26 -0.75 4.56 4.11 1otwA1 TYR 175 HB2 0.09 0.01 -0.11 -0.04 3.06 3.02 1otwA1 TYR 175 HB3 -0.27 0.07 0.01 -0.04 2.98 2.76 1otwA1 TYR 175 HD2 0.36 0.00 -0.10 -0.04 7.15 7.37 1otwA1 TYR 175 HE2 0.43 -0.03 -0.05 -0.04 6.85 7.16 1otwA1 PHE 176 H -0.17 0.22 -0.19 -0.55 8.34 7.65 1otwA1 PHE 176 HA -0.03 -0.01 0.27 -0.75 4.62 4.10 1otwA1 PHE 176 HB2 0.07 0.12 0.08 -0.04 3.15 3.37 1otwA1 PHE 176 HB3 0.10 0.03 0.04 -0.04 3.06 3.18 1otwA1 PHE 176 HD2 0.34 -0.01 -0.05 -0.04 7.28 7.51 1otwA1 PHE 176 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 1otwA1 PHE 176 HZ 0.28 0.01 -0.05 -0.04 7.32 7.52 1otwA1 ARG 177 H -0.03 0.50 -0.35 -0.55 8.46 8.03 1otwA1 ARG 177 HA -0.07 0.02 0.37 -0.75 4.34 3.90 1otwA1 ARG 177 HB2 -0.03 0.10 0.06 -0.04 1.90 1.98 1otwA1 ARG 177 HB3 -0.23 0.08 0.10 -0.04 1.80 1.71 1otwA1 ARG 177 HG2 -0.12 -0.05 -0.05 -0.04 1.67 1.41 1otwA1 ARG 177 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.58 1otwA1 ARG 177 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1otwA1 ARG 177 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.09 1otwA1 SER 178 H -0.40 0.58 -0.03 -0.55 8.46 8.06 1otwA1 SER 178 HA -0.32 -0.00 0.30 -0.75 4.49 3.71 1otwA1 SER 178 HB2 -0.29 -0.09 0.08 -0.04 3.95 3.61 1otwA1 SER 178 HB3 -0.70 0.05 0.09 -0.04 3.93 3.33 1otwA1 ARG 179 H -0.43 0.51 -0.38 -0.55 8.46 7.62 1otwA1 ARG 179 HA -0.26 -0.06 0.50 -0.75 4.34 3.77 1otwA1 ARG 179 HB2 -0.84 0.19 0.02 -0.04 1.90 1.23 1otwA1 ARG 179 HB3 -0.36 -0.08 0.01 -0.04 1.80 1.33 1otwA1 ARG 179 HG2 -1.03 0.22 -0.01 -0.04 1.67 0.81 1otwA1 ARG 179 HG3 -0.48 -0.01 -0.06 -0.04 1.67 1.08 1otwA1 ARG 179 HD2 -0.30 -0.06 -0.13 -0.04 3.22 2.70 1otwA1 ARG 179 HD3 -0.30 0.00 -0.07 -0.04 3.22 2.81 1otwA1 LEU 180 H -0.19 0.52 -0.23 -0.55 8.37 7.92 1otwA1 LEU 180 HA -0.06 -0.00 0.45 -0.75 4.35 3.98 1otwA1 LEU 180 HB2 -0.09 0.08 0.13 -0.04 1.64 1.72 1otwA1 LEU 180 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1otwA1 LEU 180 HG -0.09 0.17 0.18 -0.04 1.64 1.87 1otwA1 LEU 180 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1otwA1 LEU 180 HD23 -0.00 -0.04 0.06 -0.04 0.89 0.86 1otwA1 SER 181 H -0.12 0.26 -0.32 -0.55 8.46 7.74 1otwA1 SER 181 HA -0.06 0.15 0.77 -0.75 4.49 4.60 1otwA1 SER 181 HB2 -0.06 -0.03 0.03 -0.04 3.95 3.86 1otwA1 SER 181 HB3 -0.07 0.03 0.01 -0.04 3.93 3.86 1otwA1 GLN 182 H -0.12 0.43 0.16 -0.55 8.47 8.39 1otwA1 GLN 182 HA -0.08 0.02 0.47 -0.75 4.36 4.01 1otwA1 GLN 182 HB2 -0.14 0.02 0.11 -0.04 2.15 2.09 1otwA1 GLN 182 HB3 -0.11 -0.01 0.03 -0.04 2.02 1.89 1otwA1 GLN 182 HG2 -0.10 -0.03 0.06 -0.04 2.40 2.29 1otwA1 GLN 182 HG3 -0.12 0.10 0.13 -0.04 2.39 2.45 1otwA1 GLN 182 HE21 -0.08 -0.00 0.02 -0.04 6.97 6.86 1otwA1 GLN 182 HE22 -0.08 -0.00 0.02 -0.04 7.69 7.59 1otwA1 ALA 183 H -0.08 0.68 -0.19 -0.55 8.40 8.27 1otwA1 ALA 183 HA -0.02 -0.01 0.32 -0.75 4.34 3.87 1otwA1 ALA 183 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1otwA1 ASN 184 H -0.04 0.25 -0.45 -0.55 8.53 7.74 1otwA1 ASN 184 HA -0.03 0.05 0.49 -0.75 4.76 4.52 1otwA1 ASN 184 HB2 -0.03 0.11 0.24 -0.04 2.88 3.16 1otwA1 ASN 184 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.68 1otwA1 ASN 184 HD21 -0.02 -0.07 0.06 -0.04 7.03 6.97 1otwA1 ASN 184 HD22 -0.03 0.05 0.13 -0.04 7.74 7.85 1otwA1 ARG 185 H -0.04 0.62 0.10 -0.55 8.46 8.59 1otwA1 ARG 185 HA -0.02 -0.00 0.54 -0.75 4.34 4.10 1otwA1 ARG 185 HB2 -0.03 -0.03 0.09 -0.04 1.90 1.89 1otwA1 ARG 185 HB3 -0.05 0.08 0.15 -0.04 1.80 1.94 1otwA1 ARG 185 HG2 -0.07 0.04 -0.08 -0.04 1.67 1.52 1otwA1 ARG 185 HG3 -0.04 -0.05 -0.33 -0.04 1.67 1.21 1otwA1 ARG 185 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.07 1otwA1 ARG 185 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1otwA1 ASP 186 H -0.05 0.69 -0.22 -0.55 8.40 8.27 1otwA1 ASP 186 HA -0.08 -0.04 0.23 -0.75 4.63 3.98 1otwA1 ASP 186 HB2 -0.04 0.20 0.16 -0.04 2.71 2.99 1otwA1 ASP 186 HB3 -0.08 -0.07 -0.00 -0.04 2.70 2.51 1otwA1 VAL 187 H -0.01 0.43 -0.46 -0.55 8.24 7.65 1otwA1 VAL 187 HA 0.01 -0.08 0.13 -0.75 4.13 3.44 1otwA1 VAL 187 HB -0.03 0.40 0.17 -0.04 2.12 2.62 1otwA1 VAL 187 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 1otwA1 VAL 187 HG23 -0.08 -0.03 -0.15 -0.04 0.95 0.65 1otwA1 GLU 188 H 0.02 0.51 -0.13 -0.55 8.60 8.46 1otwA1 GLU 188 HA 0.05 -0.00 0.45 -0.75 4.29 4.03 1otwA1 GLU 188 HB2 0.04 0.20 0.22 -0.04 2.09 2.50 1otwA1 GLU 188 HB3 0.04 -0.07 0.04 -0.04 1.99 1.96 1otwA1 GLU 188 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1otwA1 GLU 188 HG3 0.01 0.29 0.12 -0.04 2.34 2.72 1otwA1 HIS 189 H 0.17 0.42 -0.08 -0.55 8.41 8.37 1otwA1 HIS 189 HA 0.10 0.00 0.54 -0.75 4.63 4.52 1otwA1 HIS 189 HB2 0.06 0.01 0.10 -0.04 3.26 3.39 1otwA1 HIS 189 HB3 0.10 0.19 0.11 -0.04 3.20 3.56 1otwA1 HIS 189 HD2 0.17 -0.05 0.07 -0.04 6.97 7.11 1otwA1 HIS 189 HE1 0.38 0.05 0.08 -0.04 7.75 8.21 1otwA1 GLY 190 H 0.14 0.48 -0.06 -0.55 8.43 8.43 1otwA1 GLY 190 HA2 0.14 0.01 0.31 -0.51 4.01 3.96 1otwA1 GLY 190 HA3 0.12 0.06 0.26 -0.51 4.01 3.94 1otwA1 LEU 191 H 0.07 0.82 -0.06 -0.55 8.37 8.65 1otwA1 LEU 191 HA 0.05 -0.02 0.50 -0.75 4.35 4.14 1otwA1 LEU 191 HB2 0.05 0.21 0.19 -0.04 1.64 2.05 1otwA1 LEU 191 HB3 0.05 -0.07 -0.02 -0.04 1.64 1.55 1otwA1 LEU 191 HG -0.01 0.03 0.08 -0.04 1.64 1.71 1otwA1 LEU 191 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1otwA1 LEU 191 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.83 1otwA1 ALA 192 H 0.12 0.52 -0.12 -0.55 8.40 8.38 1otwA1 ALA 192 HA 0.11 -0.02 0.48 -0.75 4.34 4.15 1otwA1 ALA 192 HB3 0.17 0.03 0.15 -0.04 1.41 1.72 1otwA1 LEU 193 H 0.14 0.63 -0.18 -0.55 8.37 8.41 1otwA1 LEU 193 HA 0.14 -0.01 0.39 -0.75 4.35 4.11 1otwA1 LEU 193 HB2 0.07 0.19 0.15 -0.04 1.64 2.01 1otwA1 LEU 193 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.50 1otwA1 LEU 193 HG 0.02 0.13 0.02 -0.04 1.64 1.78 1otwA1 LEU 193 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1otwA1 LEU 193 HD23 0.32 -0.03 -0.01 -0.04 0.89 1.12 1otwA1 ALA 194 H 0.12 0.64 -0.01 -0.55 8.40 8.61 1otwA1 ALA 194 HA 0.20 -0.03 0.50 -0.75 4.34 4.26 1otwA1 ALA 194 HB3 0.19 0.02 0.11 -0.04 1.41 1.69 1otwA1 LYS 195 H 0.15 0.59 -0.22 -0.55 8.42 8.38 1otwA1 LYS 195 HA 0.24 0.05 0.31 -0.75 4.32 4.17 1otwA1 LYS 195 HB2 0.11 0.14 0.14 -0.04 1.87 2.22 1otwA1 LYS 195 HB3 0.11 -0.09 -0.03 -0.04 1.79 1.73 1otwA1 LYS 195 HG2 0.17 -0.02 0.03 -0.04 1.46 1.60 1otwA1 LYS 195 HG3 0.14 0.03 0.02 -0.04 1.46 1.61 1otwA1 LYS 195 HD2 0.08 0.06 -0.19 -0.04 1.69 1.60 1otwA1 LYS 195 HD3 0.08 -0.07 -0.08 -0.04 1.68 1.57 1otwA1 LYS 195 HE2 0.07 -0.01 -0.17 -0.04 2.99 2.83 1otwA1 LYS 195 HE3 0.05 0.00 -0.05 -0.04 2.99 2.95 1otwA1 ALA 196 H 0.11 0.45 -0.15 -0.55 8.40 8.26 1otwA1 ALA 196 HA 0.05 0.05 0.61 -0.75 4.34 4.30 1otwA1 ALA 196 HB3 0.10 -0.01 0.09 -0.04 1.41 1.55 1otwA1 TYR 197 H 0.16 0.45 -0.18 -0.55 8.29 8.17 1otwA1 TYR 197 HA -0.07 0.06 0.49 -0.75 4.56 4.29 1otwA1 TYR 197 HB2 -0.16 -0.04 0.07 -0.04 3.06 2.90 1otwA1 TYR 197 HB3 -0.08 0.12 0.13 -0.04 2.98 3.11 1otwA1 TYR 197 HD2 -0.14 0.05 -0.07 -0.04 7.15 6.95 1otwA1 TYR 197 HE2 -0.14 0.01 -0.04 -0.04 6.85 6.64 1otwA1 CYS 198 H 0.04 0.70 -0.04 -0.55 8.50 8.65 1otwA1 CYS 198 HA -0.37 -0.04 0.64 -0.75 4.58 4.06 1otwA1 CYS 198 HB2 -0.30 0.15 0.19 -0.04 2.97 2.97 1otwA1 CYS 198 HB3 -0.48 -0.14 -0.05 -0.04 2.97 2.25 1otwA1 ASP 199 H -0.28 0.34 -0.08 -0.55 8.40 7.83 1otwA1 ASP 199 HA -0.16 0.24 0.46 -0.75 4.63 4.41 1otwA1 ASP 199 HB2 -0.08 -0.05 0.13 -0.04 2.71 2.67 1otwA1 ASP 199 HB3 -0.09 0.18 -0.12 -0.04 2.70 2.63 1otwA1 SER 200 H -0.23 0.09 -0.13 -0.55 8.46 7.65 1otwA1 SER 200 HA -0.11 0.25 0.68 -0.75 4.49 4.55 1otwA1 SER 200 HB2 -0.09 -0.05 0.18 -0.04 3.95 3.95 1otwA1 SER 200 HB3 -0.12 0.16 -0.01 -0.04 3.93 3.92 1otwA1 ALA 201 H -0.08 0.22 0.15 -0.55 8.40 8.14 1otwA1 ALA 201 HA -0.09 0.10 0.35 -0.75 4.34 3.95 1otwA1 ALA 201 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.30 1otwA1 GLU 202 H -0.07 0.12 -0.00 -0.55 8.60 8.10 1otwA1 GLU 202 HA -0.03 0.13 0.41 -0.75 4.29 4.05 1otwA1 GLU 202 HB2 -0.07 -0.04 0.05 -0.04 2.09 2.00 1otwA1 GLU 202 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.98 1otwA1 GLU 202 HG2 -0.04 -0.07 0.09 -0.04 2.34 2.28 1otwA1 GLU 202 HG3 -0.04 0.06 0.04 -0.04 2.34 2.36 1otwA1 LYS 203 H -0.13 0.04 -0.41 -0.55 8.42 7.37 1otwA1 LYS 203 HA -0.07 0.09 0.34 -0.75 4.32 3.93 1otwA1 LYS 203 HB2 -0.26 -0.06 0.06 -0.04 1.87 1.57 1otwA1 LYS 203 HB3 -0.27 0.07 0.03 -0.04 1.79 1.59 1otwA1 LYS 203 HG2 -0.16 0.01 -0.03 -0.04 1.46 1.24 1otwA1 LYS 203 HG3 -0.20 -0.08 0.02 -0.04 1.46 1.16 1otwA1 LYS 203 HD2 -0.54 0.13 0.13 -0.04 1.69 1.36 1otwA1 LYS 203 HD3 -0.78 0.01 0.01 -0.04 1.68 0.88 1otwA1 LYS 203 HE2 -0.28 0.01 0.02 -0.04 2.99 2.70 1otwA1 LYS 203 HE3 -0.16 -0.04 0.00 -0.04 2.99 2.75 1otwA1 GLN 204 H -0.19 0.37 -0.17 -0.55 8.47 7.93 1otwA1 GLN 204 HA -0.23 0.07 0.48 -0.75 4.36 3.93 1otwA1 GLN 204 HB2 -0.17 -0.01 0.14 -0.04 2.15 2.07 1otwA1 GLN 204 HB3 -0.15 -0.04 0.03 -0.04 2.02 1.82 1otwA1 GLN 204 HG2 -1.91 0.04 0.05 -0.04 2.40 0.54 1otwA1 GLN 204 HG3 -0.54 0.08 -0.00 -0.04 2.39 1.88 1otwA1 GLN 204 HE21 -0.19 0.37 -0.03 -0.04 6.97 7.08 1otwA1 GLN 204 HE22 -0.51 0.41 0.07 -0.04 7.69 7.62 1otwA1 ASN 205 H -0.01 0.56 -0.10 -0.55 8.53 8.44 1otwA1 ASN 205 HA 0.09 0.04 0.50 -0.75 4.76 4.64 1otwA1 ASN 205 HB2 0.02 0.09 0.14 -0.04 2.88 3.08 1otwA1 ASN 205 HB3 0.04 0.00 0.03 -0.04 2.79 2.82 1otwA1 ASN 205 HD21 0.02 0.42 0.14 -0.04 7.03 7.57 1otwA1 ASN 205 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1otwA1 ARG 206 H 0.02 0.47 -0.15 -0.55 8.46 8.25 1otwA1 ARG 206 HA 0.04 0.05 0.48 -0.75 4.34 4.16 1otwA1 ARG 206 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 1otwA1 ARG 206 HB3 0.04 0.05 0.14 -0.04 1.80 1.99 1otwA1 ARG 206 HG2 0.08 -0.02 -0.13 -0.04 1.67 1.56 1otwA1 ARG 206 HG3 0.04 -0.01 0.05 -0.04 1.67 1.71 1otwA1 ARG 206 HD2 0.02 0.00 -0.01 -0.04 3.22 3.20 1otwA1 ARG 206 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 1otwA1 MET 207 H 0.11 0.58 -0.19 -0.55 8.47 8.43 1otwA1 MET 207 HA 0.15 -0.00 0.44 -0.75 4.52 4.35 1otwA1 MET 207 HB2 0.23 0.06 0.14 -0.04 2.15 2.53 1otwA1 MET 207 HB3 0.42 0.12 0.16 -0.04 2.03 2.70 1otwA1 MET 207 HG2 0.35 0.00 0.02 -0.04 2.63 2.96 1otwA1 MET 207 HG3 0.21 -0.01 -0.08 -0.04 2.56 2.64 1otwA1 MET 207 HE3 0.18 -0.00 -0.01 -0.04 2.10 2.22 1otwA1 LEU 208 H 0.15 0.41 -0.26 -0.55 8.37 8.12 1otwA1 LEU 208 HA 0.10 0.02 0.25 -0.75 4.35 3.96 1otwA1 LEU 208 HB2 0.10 0.08 0.16 -0.04 1.64 1.95 1otwA1 LEU 208 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 1otwA1 LEU 208 HG 0.25 0.09 0.04 -0.04 1.64 1.97 1otwA1 LEU 208 HD13 0.17 -0.03 -0.09 -0.04 0.93 0.94 1otwA1 LEU 208 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.75 1otwA1 GLU 209 H 0.05 0.46 -0.24 -0.55 8.60 8.33 1otwA1 GLU 209 HA -0.02 0.03 0.60 -0.75 4.29 4.15 1otwA1 GLU 209 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1otwA1 GLU 209 HB3 0.01 0.13 0.16 -0.04 1.99 2.25 1otwA1 GLU 209 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1otwA1 GLU 209 HG3 -0.02 -0.04 -0.09 -0.04 2.34 2.15 1otwA1 ILE 210 H 0.06 0.45 -0.20 -0.55 8.25 8.01 1otwA1 ILE 210 HA -0.02 0.02 0.60 -0.75 4.18 4.03 1otwA1 ILE 210 HB 0.12 0.11 0.26 -0.04 1.89 2.33 1otwA1 ILE 210 HG12 0.08 -0.04 0.02 -0.04 1.49 1.51 1otwA1 ILE 210 HG13 0.06 0.05 0.03 -0.04 1.21 1.31 1otwA1 ILE 210 HG23 0.13 0.00 -0.10 -0.04 0.93 0.91 1otwA1 ILE 210 HD13 0.20 -0.02 -0.08 -0.04 0.88 0.93 1otwA1 LEU 211 H 0.09 0.75 0.02 -0.55 8.37 8.68 1otwA1 LEU 211 HA 0.07 -0.00 0.45 -0.75 4.35 4.11 1otwA1 LEU 211 HB2 0.08 0.08 0.11 -0.04 1.64 1.86 1otwA1 LEU 211 HB3 0.09 0.12 0.07 -0.04 1.64 1.87 1otwA1 LEU 211 HG 0.15 -0.03 -0.05 -0.04 1.64 1.66 1otwA1 LEU 211 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 1otwA1 LEU 211 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 1otwA1 GLN 212 H 0.04 0.42 -0.30 -0.55 8.47 8.09 1otwA1 GLN 212 HA -0.00 0.02 0.48 -0.75 4.36 4.11 1otwA1 GLN 212 HB2 -0.05 0.12 0.17 -0.04 2.15 2.36 1otwA1 GLN 212 HB3 -0.03 0.11 0.16 -0.04 2.02 2.22 1otwA1 GLN 212 HG2 -0.18 0.00 0.01 -0.04 2.40 2.19 1otwA1 GLN 212 HG3 -0.12 -0.04 -0.13 -0.04 2.39 2.07 1otwA1 GLN 212 HE21 -0.36 0.04 0.01 -0.04 6.97 6.62 1otwA1 GLN 212 HE22 -0.22 -0.04 -0.00 -0.04 7.69 7.38 1otwA1 PHE 213 H 0.11 0.60 -0.10 -0.55 8.34 8.39 1otwA1 PHE 213 HA -0.09 -0.03 0.54 -0.75 4.62 4.29 1otwA1 PHE 213 HB2 -0.14 -0.03 0.16 -0.04 3.15 3.10 1otwA1 PHE 213 HB3 -0.19 0.21 0.30 -0.04 3.06 3.34 1otwA1 PHE 213 HD2 -0.29 0.04 0.03 -0.04 7.28 7.02 1otwA1 PHE 213 HE2 -0.24 -0.01 -0.05 -0.04 7.38 7.04 1otwA1 PHE 213 HZ 0.05 0.16 -0.22 -0.04 7.32 7.27 1otwA1 LYS 214 H -0.07 0.56 -0.11 -0.55 8.42 8.24 1otwA1 LYS 214 HA -0.63 -0.01 0.40 -0.75 4.32 3.33 1otwA1 LYS 214 HB2 -0.15 0.04 0.19 -0.04 1.87 1.91 1otwA1 LYS 214 HB3 -0.05 0.16 0.21 -0.04 1.79 2.07 1otwA1 LYS 214 HG2 -0.06 -0.02 0.06 -0.04 1.46 1.39 1otwA1 LYS 214 HG3 -0.14 -0.10 -0.18 -0.04 1.46 1.00 1otwA1 LYS 214 HD2 -0.69 -0.09 0.10 -0.04 1.69 0.97 1otwA1 LYS 214 HD3 -0.63 0.10 0.05 -0.04 1.68 1.16 1otwA1 LYS 214 HE2 -0.13 -0.09 -0.01 -0.04 2.99 2.72 1otwA1 LYS 214 HE3 -0.52 -0.03 -0.00 -0.04 2.99 2.39 1otwA1 LEU 215 H -0.04 0.51 -0.22 -0.55 8.37 8.07 1otwA1 LEU 215 HA 0.05 -0.08 0.41 -0.75 4.35 3.97 1otwA1 LEU 215 HB2 0.02 0.14 0.21 -0.04 1.64 1.97 1otwA1 LEU 215 HB3 0.12 0.05 -0.01 -0.04 1.64 1.75 1otwA1 LEU 215 HG 0.14 0.07 0.06 -0.04 1.64 1.87 1otwA1 LEU 215 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 1otwA1 LEU 215 HD23 0.34 -0.02 -0.15 -0.04 0.89 1.02 1otwA1 ASP 216 H -0.08 0.71 -0.05 -0.55 8.40 8.43 1otwA1 ASP 216 HA 0.03 0.00 0.58 -0.75 4.63 4.49 1otwA1 ASP 216 HB2 -0.07 0.14 0.16 -0.04 2.71 2.90 1otwA1 ASP 216 HB3 -0.02 -0.09 0.05 -0.04 2.70 2.60 1otwA1 ILE 217 H -0.26 0.58 -0.18 -0.55 8.25 7.84 1otwA1 ILE 217 HA -0.10 0.00 0.58 -0.75 4.18 3.91 1otwA1 ILE 217 HB -0.38 0.28 0.25 -0.04 1.89 2.01 1otwA1 ILE 217 HG12 -0.15 0.13 0.12 -0.04 1.49 1.54 1otwA1 ILE 217 HG13 -0.41 -0.01 0.06 -0.04 1.21 0.80 1otwA1 ILE 217 HG23 -0.14 -0.05 -0.21 -0.04 0.93 0.48 1otwA1 ILE 217 HD13 -0.79 -0.02 -0.07 -0.04 0.88 -0.05 1otwA1 LEU 218 H -0.16 0.48 -0.08 -0.55 8.37 8.07 1otwA1 LEU 218 HA -0.30 0.01 0.26 -0.75 4.35 3.57 1otwA1 LEU 218 HB2 -0.20 0.18 0.16 -0.04 1.64 1.74 1otwA1 LEU 218 HB3 -0.76 -0.10 0.06 -0.04 1.64 0.80 1otwA1 LEU 218 HG -0.27 0.23 0.12 -0.04 1.64 1.69 1otwA1 LEU 218 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.63 1otwA1 LEU 218 HD23 -0.54 -0.02 -0.00 -0.04 0.89 0.29 1otwA1 TRP 219 H 0.18 0.43 -0.24 -0.55 7.97 7.79 1otwA1 TRP 219 HA 0.09 -0.01 0.56 -0.75 4.62 4.51 1otwA1 TRP 219 HB2 0.05 0.19 0.15 -0.04 3.23 3.57 1otwA1 TRP 219 HB3 0.02 0.06 0.13 -0.04 3.23 3.40 1otwA1 TRP 219 HD1 0.11 -0.02 -0.15 -0.04 7.22 7.12 1otwA1 TRP 219 HE1 -0.01 -0.01 0.00 -0.04 10.20 10.14 1otwA1 TRP 219 HE3 0.16 0.04 -0.15 -0.04 7.59 7.59 1otwA1 TRP 219 HZ2 -0.13 -0.00 0.01 -0.04 7.44 7.28 1otwA1 TRP 219 HZ3 0.20 0.17 -0.27 -0.04 7.13 7.19 1otwA1 TRP 219 HH2 0.07 0.23 -0.29 -0.04 7.19 7.16 1otwA1 SER 220 H 0.13 0.68 -0.08 -0.55 8.46 8.64 1otwA1 SER 220 HA 0.15 -0.00 0.54 -0.75 4.49 4.42 1otwA1 SER 220 HB2 0.03 0.06 0.12 -0.04 3.95 4.13 1otwA1 SER 220 HB3 0.07 -0.08 0.12 -0.04 3.93 4.00 1otwA1 MET 221 H -0.07 0.52 -0.25 -0.55 8.47 8.13 1otwA1 MET 221 HA -0.11 -0.02 0.43 -0.75 4.52 4.07 1otwA1 MET 221 HB2 -0.18 0.19 0.11 -0.04 2.15 2.24 1otwA1 MET 221 HB3 -0.17 -0.08 0.01 -0.04 2.03 1.75 1otwA1 MET 221 HG2 -0.09 -0.06 0.09 -0.04 2.63 2.53 1otwA1 MET 221 HG3 -0.15 0.37 0.03 -0.04 2.56 2.76 1otwA1 MET 221 HE3 -0.66 -0.00 -0.10 -0.04 2.10 1.29 1otwA1 LEU 222 H -0.23 0.37 -0.29 -0.55 8.37 7.67 1otwA1 LEU 222 HA -0.40 0.04 0.48 -0.75 4.35 3.71 1otwA1 LEU 222 HB2 -0.99 0.16 0.20 -0.04 1.64 0.97 1otwA1 LEU 222 HB3 -1.13 -0.13 0.09 -0.04 1.64 0.43 1otwA1 LEU 222 HG -0.16 0.16 0.08 -0.04 1.64 1.68 1otwA1 LEU 222 HD13 -0.24 -0.04 0.04 -0.04 0.93 0.65 1otwA1 LEU 222 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1otwA1 ASP 223 H -0.11 0.48 -0.14 -0.55 8.40 8.09 1otwA1 ASP 223 HA 0.11 0.01 0.41 -0.75 4.63 4.40 1otwA1 ASP 223 HB2 0.07 0.13 0.21 -0.04 2.71 3.08 1otwA1 ASP 223 HB3 0.09 -0.03 0.00 -0.04 2.70 2.72 1otwA1 ALA 224 H -0.08 0.55 -0.21 -0.55 8.40 8.12 1otwA1 ALA 224 HA -0.10 0.03 0.44 -0.75 4.34 3.96 1otwA1 ALA 224 HB3 -0.15 0.04 0.05 -0.04 1.41 1.31 1otwA1 MET 225 H -0.19 0.38 -0.28 -0.55 8.47 7.83 1otwA1 MET 225 HA -0.10 0.02 0.43 -0.75 4.52 4.12 1otwA1 MET 225 HB2 -0.61 0.07 0.14 -0.04 2.15 1.71 1otwA1 MET 225 HB3 -0.36 -0.03 0.01 -0.04 2.03 1.61 1otwA1 MET 225 HG2 0.06 -0.03 -0.01 -0.04 2.63 2.61 1otwA1 MET 225 HG3 -0.16 0.17 0.06 -0.04 2.56 2.59 1otwA1 MET 225 HE3 -0.21 -0.01 -0.14 -0.04 2.10 1.70 1otwA1 THR 226 H -0.03 0.60 -0.15 -0.55 8.28 8.14 1otwA1 THR 226 HA 0.35 -0.02 0.48 -0.75 4.39 4.44 1otwA1 THR 226 HB 0.10 0.23 0.25 -0.04 4.32 4.86 1otwA1 THR 226 HG23 0.13 -0.01 -0.10 -0.04 1.22 1.19 1otwA1 MET 227 H -0.01 0.58 -0.06 -0.55 8.47 8.44 1otwA1 MET 227 HA -0.02 0.02 0.28 -0.75 4.52 4.05 1otwA1 MET 227 HB2 -0.08 0.04 0.14 -0.04 2.15 2.21 1otwA1 MET 227 HB3 -0.06 0.18 -0.04 -0.04 2.03 2.06 1otwA1 MET 227 HG2 0.01 0.05 0.07 -0.04 2.63 2.71 1otwA1 MET 227 HG3 -0.01 -0.05 0.02 -0.04 2.56 2.47 1otwA1 MET 227 HE3 0.00 0.04 0.02 -0.04 2.10 2.12 1otwA1 ALA 228 H -0.16 0.39 -0.34 -0.55 8.40 7.74 1otwA1 ALA 228 HA -0.18 0.01 0.25 -0.75 4.34 3.66 1otwA1 ALA 228 HB3 -0.62 0.00 0.09 -0.04 1.41 0.85 1otwA1 TYR 229 H 0.03 0.64 0.04 -0.55 8.29 8.45 1otwA1 TYR 229 HA 0.05 0.18 0.58 -0.75 4.56 4.62 1otwA1 TYR 229 HB2 0.25 0.10 0.07 -0.04 3.06 3.43 1otwA1 TYR 229 HB3 0.10 -0.10 0.03 -0.04 2.98 2.97 1otwA1 TYR 229 HD2 0.10 0.03 -0.01 -0.04 7.15 7.23 1otwA1 TYR 229 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 1otwA1 ALA 230 H 0.13 0.44 0.09 -0.55 8.40 8.51 1otwA1 ALA 230 HA 0.03 0.18 1.01 -0.75 4.34 4.81 1otwA1 ALA 230 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1otwA1 LEU 231 H 0.02 0.32 0.00 -0.55 8.37 8.16 1otwA1 LEU 231 HA -0.01 0.18 0.71 -0.75 4.35 4.48 1otwA1 LEU 231 HB2 -0.03 0.09 0.05 -0.04 1.64 1.71 1otwA1 LEU 231 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.67 1otwA1 LEU 231 HG 0.03 -0.02 -0.21 -0.04 1.64 1.41 1otwA1 LEU 231 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 1otwA1 LEU 231 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 1otwA1 GLN 232 H -0.01 0.04 -0.38 -0.55 8.47 7.58 1otwA1 GLN 232 HA -0.02 0.09 0.31 -0.75 4.36 3.99 1otwA1 GLN 232 HB2 -0.05 0.05 0.21 -0.04 2.15 2.33 1otwA1 GLN 232 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.06 1otwA1 GLN 232 HG2 -0.01 0.03 -0.39 -0.04 2.40 1.98 1otwA1 GLN 232 HG3 0.00 -0.04 -0.07 -0.04 2.39 2.25 1otwA1 GLN 232 HE21 0.01 0.02 -0.09 -0.04 6.97 6.86 1otwA1 GLN 232 HE22 0.00 -0.01 -0.09 -0.04 7.69 7.55 1otwA1 ARG 233 H -0.11 0.37 0.01 -0.55 8.46 8.18 1otwA1 ARG 233 HA -0.69 0.09 0.74 -0.75 4.34 3.73 1otwA1 ARG 233 HB2 -0.13 0.07 0.01 -0.04 1.90 1.81 1otwA1 ARG 233 HB3 -0.16 -0.15 0.16 -0.04 1.80 1.61 1otwA1 ARG 233 HG2 -0.47 0.21 -0.14 -0.04 1.67 1.23 1otwA1 ARG 233 HG3 -0.15 0.09 -0.11 -0.04 1.67 1.46 1otwA1 ARG 233 HD2 -0.05 -0.09 0.03 -0.04 3.22 3.07 1otwA1 ARG 233 HD3 -0.17 -0.03 0.02 -0.04 3.22 3.00 1otwA1 PRO 234 HA -0.12 0.00 0.33 -0.51 4.44 4.13 1otwA1 PRO 234 HB2 0.22 0.07 0.07 -0.04 2.28 2.60 1otwA1 PRO 234 HB3 -0.05 -0.02 0.13 -0.04 2.02 2.04 1otwA1 PRO 234 HG2 0.18 0.06 -0.13 -0.04 2.03 2.10 1otwA1 PRO 234 HG3 0.12 0.06 -0.00 -0.04 2.03 2.17 1otwA1 PRO 234 HD2 -0.02 0.19 -0.19 -0.04 3.68 3.62 1otwA1 PRO 234 HD3 -0.03 0.15 0.08 -0.04 3.65 3.81 1otwA1 PRO 235 HA -0.22 0.01 0.51 -0.51 4.44 4.22 1otwA1 PRO 235 HB2 0.29 0.00 0.10 -0.04 2.28 2.63 1otwA1 PRO 235 HB3 -0.42 0.02 0.13 -0.04 2.02 1.70 1otwA1 PRO 235 HG2 -0.28 0.01 0.18 -0.04 2.03 1.90 1otwA1 PRO 235 HG3 -0.22 0.01 0.16 -0.04 2.03 1.94 1otwA1 PRO 235 HD2 -0.08 0.13 0.23 -0.04 3.68 3.91 1otwA1 PRO 235 HD3 -0.26 0.10 0.25 -0.04 3.65 3.70 1otwA1 TYR 236 H -0.29 0.10 0.21 -0.55 8.29 7.76 1otwA1 TYR 236 HA -0.01 -0.04 0.35 -0.75 4.56 4.11 1otwA1 TYR 236 HB2 0.08 0.27 0.01 -0.04 3.06 3.38 1otwA1 TYR 236 HB3 0.03 -0.05 0.15 -0.04 2.98 3.06 1otwA1 TYR 236 HD2 0.11 0.04 -0.13 -0.04 7.15 7.13 1otwA1 TYR 236 HE2 0.14 -0.01 -0.07 -0.04 6.85 6.87 1otwA1 HIS 237 H 0.14 0.28 -0.15 -0.55 8.41 8.13 1otwA1 HIS 237 HA 0.09 0.26 0.35 -0.75 4.63 4.57 1otwA1 HIS 237 HB2 0.05 0.03 0.05 -0.04 3.26 3.35 1otwA1 HIS 237 HB3 0.05 0.11 -0.02 -0.04 3.20 3.29 1otwA1 HIS 237 HD2 -0.01 0.20 -0.06 -0.04 6.97 7.06 1otwA1 HIS 237 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1otwA1 THR 238 H -0.53 -0.02 -0.26 -0.55 8.28 6.92 1otwA1 THR 238 HA -0.06 0.18 0.64 -0.75 4.39 4.39 1otwA1 THR 238 HB -0.08 0.02 0.11 -0.04 4.32 4.33 1otwA1 THR 238 HG23 -0.36 0.00 0.01 -0.04 1.22 0.83 1otwA1 VAL 239 H 0.01 0.41 -0.31 -0.55 8.24 7.80 1otwA1 VAL 239 HA 0.00 0.17 0.92 -0.75 4.13 4.47 1otwA1 VAL 239 HB 0.06 0.06 0.12 -0.04 2.12 2.31 1otwA1 VAL 239 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 1otwA1 VAL 239 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.76 1otwA1 THR 240 H 0.06 0.65 0.28 -0.55 8.28 8.72 1otwA1 THR 240 HA 0.02 0.10 0.67 -0.75 4.39 4.43 1otwA1 THR 240 HB 0.00 -0.21 -0.02 -0.04 4.32 4.06 1otwA1 THR 240 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1otwA1 ASP 241 H 0.02 0.11 0.10 -0.55 8.40 8.08 1otwA1 ASP 241 HA 0.08 0.30 0.89 -0.75 4.63 5.14 1otwA1 ASP 241 HB2 0.06 -0.00 0.17 -0.04 2.71 2.90 1otwA1 ASP 241 HB3 0.06 0.08 0.02 -0.04 2.70 2.81 1otwA1 LYS 242 H -0.00 -0.04 -0.10 -0.55 8.42 7.72 1otwA1 LYS 242 HA -0.05 0.11 0.75 -0.75 4.32 4.38 1otwA1 LYS 242 HB2 -0.06 -0.03 0.00 -0.04 1.87 1.74 1otwA1 LYS 242 HB3 -0.10 0.12 -0.04 -0.04 1.79 1.72 1otwA1 LYS 242 HG2 -0.04 0.03 0.03 -0.04 1.46 1.44 1otwA1 LYS 242 HG3 -0.02 -0.08 -0.02 -0.04 1.46 1.29 1otwA1 LYS 242 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1otwA1 LYS 242 HD3 -0.05 0.01 0.00 -0.04 1.68 1.61 1otwA1 LYS 242 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1otwA1 LYS 242 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1otwA1 ALA 243 H -0.20 0.10 0.08 -0.55 8.40 7.84 1otwA1 ALA 243 HA -0.73 0.08 0.57 -0.75 4.34 3.51 1otwA1 ALA 243 HB3 -0.80 0.02 0.09 -0.04 1.41 0.67 1otwA1 ALA 244 H -0.41 0.13 0.14 -0.55 8.40 7.71 1otwA1 ALA 244 HA -0.30 0.25 0.92 -0.75 4.34 4.46 1otwA1 ALA 244 HB3 -0.14 -0.01 -0.07 -0.04 1.41 1.15 1otwA1 TRP 245 H -0.86 0.03 0.03 -0.55 7.97 6.62 1otwA1 TRP 245 HA 0.18 0.01 0.43 -0.75 4.62 4.50 1otwA1 TRP 245 HB2 -0.09 0.06 0.16 -0.04 3.23 3.31 1otwA1 TRP 245 HB3 0.07 -0.09 0.15 -0.04 3.23 3.31 1otwA1 TRP 245 HD1 -0.16 0.29 -0.27 -0.04 7.22 7.04 1otwA1 TRP 245 HE1 -0.10 0.44 -0.06 -0.04 10.20 10.44 1otwA1 TRP 245 HE3 0.05 -0.02 0.10 -0.04 7.59 7.69 1otwA1 TRP 245 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 1otwA1 TRP 245 HZ3 0.01 0.10 0.04 -0.04 7.13 7.24 1otwA1 TRP 245 HH2 0.02 0.01 -0.00 -0.04 7.19 7.18 1otwA1 HIS 246 H 0.37 0.02 0.19 -0.55 8.41 8.45 1otwA1 HIS 246 HA 0.07 0.10 0.66 -0.75 4.63 4.70 1otwA1 HIS 246 HB2 0.08 -0.02 0.15 -0.04 3.26 3.43 1otwA1 HIS 246 HB3 0.11 0.01 0.18 -0.04 3.20 3.46 1otwA1 HIS 246 HD2 0.07 -0.01 -0.04 -0.04 6.97 6.94 1otwA1 HIS 246 HE1 0.24 -0.02 0.01 -0.04 7.75 7.94 1otwA1 THR 247 H 0.16 0.07 0.12 -0.55 8.28 8.08 1otwA1 THR 247 HA 0.05 0.27 0.80 -0.75 4.39 4.76 1otwA1 THR 247 HB 0.07 0.06 0.04 -0.04 4.32 4.46 1otwA1 THR 247 HG23 0.03 0.05 -0.20 -0.04 1.22 1.06 1otwA1 THR 248 H 0.29 0.14 -0.02 -0.55 8.28 8.15 1otwA1 THR 248 HA 0.12 0.26 0.94 -0.75 4.39 4.96 1otwA1 THR 248 HB 0.08 0.07 -0.15 -0.04 4.32 4.28 1otwA1 THR 248 HG23 0.08 0.01 -0.22 -0.04 1.22 1.04 1otwA1 ARG 249 H 0.12 0.25 0.07 -0.55 8.46 8.34 1otwA1 ARG 249 HA 0.18 0.10 0.66 -0.75 4.34 4.52 1otwA1 ARG 249 HB2 0.09 -0.03 0.24 -0.04 1.90 2.16 1otwA1 ARG 249 HB3 0.12 -0.01 0.10 -0.04 1.80 1.96 1otwA1 ARG 249 HG2 0.29 0.03 -0.01 -0.04 1.67 1.95 1otwA1 ARG 249 HG3 0.17 0.06 0.06 -0.04 1.67 1.91 1otwA1 ARG 249 HD2 0.05 -0.01 0.02 -0.04 3.22 3.23 1otwA1 ARG 249 HD3 0.06 -0.01 0.00 -0.04 3.22 3.23 1otwA1 LEU 250 H 0.10 0.29 0.16 -0.55 8.37 8.37 1otwA1 LEU 250 HA 0.01 0.15 0.08 -0.75 4.35 3.83 1otwA1 LEU 250 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 1otwA1 LEU 250 HB3 -0.03 0.02 0.01 -0.04 1.64 1.61 1otwA1 LEU 250 HG 0.03 0.16 0.04 -0.04 1.64 1.83 1otwA1 LEU 250 HD13 -0.16 -0.01 0.04 -0.04 0.93 0.76 1otwA1 LEU 250 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.82 1otwA1 VAL 251 H 0.05 0.03 -0.27 -0.55 8.24 7.50 1otwA1 VAL 251 HA 0.00 0.22 0.68 -0.75 4.13 4.29 1otwA1 VAL 251 HB 0.02 0.04 0.09 -0.04 2.12 2.23 1otwA1 VAL 251 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1otwA1 VAL 251 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.88 1otwA1 LEU 252 H 0.04 0.25 -0.18 -0.55 8.37 7.93 1otwA1 LEU 252 HA 0.02 0.18 0.75 -0.75 4.35 4.54 1otwA1 LEU 252 HB2 0.04 0.03 0.09 -0.04 1.64 1.75 1otwA1 LEU 252 HB3 0.02 0.00 0.04 -0.04 1.64 1.66 1otwA1 LEU 252 HG 0.04 -0.14 -0.12 -0.04 1.64 1.38 1otwA1 LEU 252 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1otwA1 LEU 252 HD23 0.01 0.05 -0.19 -0.04 0.89 0.72 1otwA1 GLU 253 H 0.03 0.37 0.06 -0.55 8.60 8.51 1otwA1 GLU 253 HA 0.06 0.15 0.82 -0.75 4.29 4.57 1otwA1 GLU 253 HB2 0.06 0.00 0.02 -0.04 2.09 2.14 1otwA1 GLU 253 HB3 0.05 -0.00 -0.23 -0.04 1.99 1.76 1otwA1 GLU 253 HG2 0.06 0.14 0.01 -0.04 2.34 2.50 1otwA1 GLU 253 HG3 0.06 0.05 -0.25 -0.04 2.34 2.16 1otwA1 HIS 254 H 0.14 0.14 0.02 -0.55 8.41 8.16 1otwA1 HIS 254 HA 0.03 0.24 0.50 -0.75 4.63 4.64 1otwA1 HIS 254 HB2 0.02 0.00 0.06 -0.04 3.26 3.30 1otwA1 HIS 254 HB3 0.02 0.00 0.06 -0.04 3.20 3.24 1otwA1 HIS 254 HD2 0.01 0.01 -0.05 -0.04 6.97 6.90 1otwA1 HIS 254 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70