============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 6 1.000 -1.197 48.043 -23.048 -99.200 -91.000 PHE 15 1.000 -1.918 26.571 -14.594 -99.200 -91.000 HIS 19 0.900 -18.218 26.660 6.051 -99.200 -91.000 TRP 20 1.040 -21.943 29.571 7.240 -99.200 -91.000 TRP6 20 1.020 -23.363 30.670 5.694 -99.200 -91.000 TRP 33 1.040 -37.720 16.532 -5.388 -99.200 -91.000 TRP6 33 1.020 -36.541 18.125 -6.676 -99.200 -91.000 TYR 36 0.840 -30.976 14.736 -4.158 -99.200 -91.000 TRP 43 1.040 -28.867 20.714 -3.673 -99.200 -91.000 TRP6 43 1.020 -28.111 22.539 -4.974 -99.200 -91.000 PHE 51 1.000 -12.476 28.788 -15.003 -99.200 -91.000 PHE 64 1.000 -2.789 36.129 -10.905 -99.200 -91.000 PHE 68 1.000 -16.930 28.801 -6.670 -99.200 -91.000 TRP 75 1.040 -12.838 20.020 -23.514 -99.200 -91.000 TRP6 75 1.020 -14.226 20.707 -25.302 -99.200 -91.000 HIS 78 0.900 -6.354 26.077 -22.688 -99.200 -91.000 HIS 80 0.900 -16.599 28.669 -28.948 -99.200 -91.000 PHE 81 1.000 -15.486 30.878 -24.879 -99.200 -91.000 PHE 84 1.000 -13.388 33.753 -30.863 -99.200 -91.000 PHE 97 1.000 -19.274 40.101 -23.106 -99.200 -91.000 TYR 100 0.840 -23.677 36.971 -24.997 -99.200 -91.000 PHE 104 1.000 -22.435 26.593 -30.986 -99.200 -91.000 TYR 105 0.840 -20.873 26.712 -26.315 -99.200 -91.000 TRP 123 1.040 -11.351 44.588 -17.709 -99.200 -91.000 TRP6 123 1.020 -11.082 46.918 -17.977 -99.200 -91.000 TYR 135 0.840 -9.009 52.444 -7.195 -99.200 -91.000 PHE 148 1.000 -16.527 45.010 1.830 -99.200 -91.000 TYR 149 0.840 -24.958 42.617 1.953 -99.200 -91.000 PHE 162 1.000 -18.354 42.391 7.856 -99.200 -91.000 TRP 163 1.040 -23.658 48.306 5.285 -99.200 -91.000 TRP6 163 1.020 -25.946 48.014 4.757 -99.200 -91.000 PHE 171 1.000 -37.013 24.952 8.518 -99.200 -91.000 HIS 177 0.900 -50.143 26.931 5.324 -99.200 -91.000 PHE 186 1.000 -32.861 31.382 10.400 -99.200 -91.000 HIS 190 0.900 -30.664 34.891 12.802 -99.200 -91.000 PHE 198 1.000 -26.380 44.583 12.172 -99.200 -91.000 TYR 204 0.840 -28.615 28.972 -3.762 -99.200 -91.000 TYR 210 0.840 -43.078 29.682 1.771 -99.200 -91.000 TRP 225 1.040 -31.504 42.699 0.339 -99.200 -91.000 TRP6 225 1.020 -29.813 44.305 0.687 -99.200 -91.000 TRP 226 1.040 -38.246 40.063 2.517 -99.200 -91.000 TRP6 226 1.020 -38.572 38.107 3.811 -99.200 -91.000 PHE 238 1.000 -38.438 39.091 -7.822 -99.200 -91.000 HIS 245 0.900 -46.118 41.774 1.178 -99.200 -91.000 PHE 250 1.000 -40.183 41.667 -2.212 -99.200 -91.000 HIS 255 0.900 -27.692 31.970 -8.672 -99.200 -91.000 TYR 257 0.840 -25.901 33.200 -15.874 -99.200 -91.000 TYR 260 0.840 -27.985 41.508 -25.515 -99.200 -91.000 PHE 262 1.000 -27.536 40.948 -14.439 -99.200 -91.000 TRP 279 1.040 -22.652 32.105 -12.203 -99.200 -91.000 TRP6 279 1.020 -20.908 30.547 -11.840 -99.200 -91.000 TYR 296 0.840 -34.633 53.062 -16.954 -99.200 -91.000 HIS 303 0.900 -21.972 35.807 -4.783 -99.200 -91.000 TYR 308 0.840 -11.177 38.534 -9.560 -99.200 -91.000 TYR 310 0.840 -13.482 43.303 -2.229 -99.200 -91.000 HIS 311 0.900 -9.408 46.790 -7.913 -99.200 -91.000 PHE 312 1.000 -19.635 47.317 -10.825 -99.200 -91.000 PHE 321 1.000 -25.706 48.889 0.139 -99.200 -91.000 TYR 324 0.840 -15.362 39.085 3.005 -99.200 -91.000 PHE 338 1.000 -11.339 34.762 -5.075 -99.200 -91.000 PHE 342 1.000 -5.779 34.710 -5.862 -99.200 -91.000 TYR 352 0.840 -12.839 50.665 7.683 -99.200 -91.000 PHE 363 1.000 -9.844 42.821 -11.407 -99.200 -91.000 TYR 380 0.840 -7.426 16.491 -16.102 -99.200 -91.000 PHE 382 1.000 -7.864 20.769 -23.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0iB1 SER 2 HA 0.01 0.01 0.21 -0.75 4.49 3.97 2p0iB1 SER 2 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 2p0iB1 SER 2 HB3 0.01 -0.09 0.09 -0.04 3.93 3.89 2p0iB1 SER 3 H 0.01 0.12 0.09 -0.55 8.46 8.13 2p0iB1 SER 3 HA 0.01 0.09 0.61 -0.75 4.49 4.44 2p0iB1 SER 3 HB2 0.00 0.00 0.01 -0.04 3.95 3.93 2p0iB1 SER 3 HB3 0.00 -0.01 0.12 -0.04 3.93 4.01 2p0iB1 VAL 4 H 0.01 0.23 -0.32 -0.55 8.24 7.62 2p0iB1 VAL 4 HA 0.02 0.19 0.88 -0.75 4.13 4.46 2p0iB1 VAL 4 HB 0.02 0.01 0.02 -0.04 2.12 2.12 2p0iB1 VAL 4 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2p0iB1 VAL 4 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2p0iB1 LYS 5 H 0.04 0.09 0.09 -0.55 8.42 8.09 2p0iB1 LYS 5 HA 0.03 0.00 0.34 -0.75 4.32 3.94 2p0iB1 LYS 5 HB2 0.07 0.00 0.10 -0.04 1.87 2.00 2p0iB1 LYS 5 HB3 0.15 0.00 0.01 -0.04 1.79 1.91 2p0iB1 LYS 5 HG2 0.04 0.00 -0.33 -0.04 1.46 1.13 2p0iB1 LYS 5 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 2p0iB1 LYS 5 HD2 0.09 0.00 -0.03 -0.04 1.69 1.71 2p0iB1 LYS 5 HD3 0.20 -0.05 -0.11 -0.04 1.68 1.68 2p0iB1 LYS 5 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 2p0iB1 LYS 5 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 2p0iB1 ASP 6 H 0.03 0.17 0.15 -0.55 8.40 8.20 2p0iB1 ASP 6 HA 0.06 0.11 0.78 -0.75 4.63 4.83 2p0iB1 ASP 6 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 2p0iB1 ASP 6 HB3 0.01 -0.04 0.18 -0.04 2.70 2.81 2p0iB1 PHE 7 H 0.20 0.19 0.01 -0.55 8.34 8.19 2p0iB1 PHE 7 HA -0.02 0.13 0.53 -0.75 4.62 4.50 2p0iB1 PHE 7 HB2 -0.03 0.00 0.07 -0.04 3.15 3.16 2p0iB1 PHE 7 HB3 -0.03 -0.01 -0.04 -0.04 3.06 2.94 2p0iB1 PHE 7 HD2 -0.03 0.06 -0.04 -0.04 7.28 7.22 2p0iB1 PHE 7 HE2 -0.05 -0.00 -0.05 -0.04 7.38 7.24 2p0iB1 PHE 7 HZ -0.06 0.07 0.00 -0.04 7.32 7.30 2p0iB1 PRO 8 HA -0.00 0.06 0.58 -0.51 4.44 4.56 2p0iB1 PRO 8 HB2 -0.04 -0.08 0.07 -0.04 2.28 2.19 2p0iB1 PRO 8 HB3 -0.07 -0.01 0.14 -0.04 2.02 2.04 2p0iB1 PRO 8 HG2 -0.25 0.03 0.11 -0.04 2.03 1.88 2p0iB1 PRO 8 HG3 -0.24 0.05 0.11 -0.04 2.03 1.91 2p0iB1 PRO 8 HD2 -1.07 0.08 0.24 -0.04 3.68 2.89 2p0iB1 PRO 8 HD3 -0.32 0.23 0.21 -0.04 3.65 3.73 2p0iB1 LYS 9 H 0.03 0.09 0.18 -0.55 8.42 8.17 2p0iB1 LYS 9 HA 0.07 0.20 0.75 -0.75 4.32 4.58 2p0iB1 LYS 9 HB2 0.03 -0.04 -0.09 -0.04 1.87 1.73 2p0iB1 LYS 9 HB3 0.03 0.14 -0.31 -0.04 1.79 1.61 2p0iB1 LYS 9 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 2p0iB1 LYS 9 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 2p0iB1 LYS 9 HD2 0.03 0.12 -0.22 -0.04 1.69 1.58 2p0iB1 LYS 9 HD3 0.04 -0.05 -0.11 -0.04 1.68 1.52 2p0iB1 LYS 9 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 2p0iB1 LYS 9 HE3 0.02 0.06 0.03 -0.04 2.99 3.05 2p0iB1 ILE 10 H 0.04 0.73 0.20 -0.55 8.25 8.67 2p0iB1 ILE 10 HA 0.04 0.02 0.54 -0.75 4.18 4.03 2p0iB1 ILE 10 HB 0.03 0.11 0.23 -0.04 1.89 2.23 2p0iB1 ILE 10 HG12 0.03 -0.06 -0.05 -0.04 1.49 1.37 2p0iB1 ILE 10 HG13 0.03 0.11 0.07 -0.04 1.21 1.38 2p0iB1 ILE 10 HG23 0.04 -0.03 -0.26 -0.04 0.93 0.64 2p0iB1 ILE 10 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2p0iB1 LYS 11 H 0.03 0.57 0.46 -0.55 8.42 8.93 2p0iB1 LYS 11 HA 0.02 0.09 0.70 -0.75 4.32 4.37 2p0iB1 LYS 11 HB2 0.02 -0.07 -0.20 -0.04 1.87 1.58 2p0iB1 LYS 11 HB3 0.03 0.07 -0.08 -0.04 1.79 1.77 2p0iB1 LYS 11 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.19 2p0iB1 LYS 11 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 2p0iB1 LYS 11 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 2p0iB1 LYS 11 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.54 2p0iB1 LYS 11 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.89 2p0iB1 LYS 11 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2p0iB1 ALA 12 H 0.04 0.42 0.27 -0.55 8.40 8.59 2p0iB1 ALA 12 HA 0.03 0.18 0.82 -0.75 4.34 4.63 2p0iB1 ALA 12 HB3 0.04 0.01 -0.10 -0.04 1.41 1.32 2p0iB1 ILE 13 H 0.06 0.26 0.17 -0.55 8.25 8.19 2p0iB1 ILE 13 HA 0.09 0.26 0.76 -0.75 4.18 4.54 2p0iB1 ILE 13 HB 0.06 0.05 0.01 -0.04 1.89 1.96 2p0iB1 ILE 13 HG12 -0.01 -0.09 -0.25 -0.04 1.49 1.10 2p0iB1 ILE 13 HG13 0.08 0.21 0.06 -0.04 1.21 1.52 2p0iB1 ILE 13 HG23 0.05 -0.01 -0.01 -0.04 0.93 0.92 2p0iB1 ILE 13 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.77 2p0iB1 ARG 14 H 0.13 0.71 0.32 -0.55 8.46 9.07 2p0iB1 ARG 14 HA 0.13 0.00 0.97 -0.75 4.34 4.69 2p0iB1 ARG 14 HB2 0.18 0.00 0.02 -0.04 1.90 2.06 2p0iB1 ARG 14 HB3 -0.02 0.00 -0.05 -0.04 1.80 1.68 2p0iB1 ARG 14 HG2 -0.07 -0.01 0.06 -0.04 1.67 1.61 2p0iB1 ARG 14 HG3 0.05 0.05 -0.17 -0.04 1.67 1.56 2p0iB1 ARG 14 HD2 0.27 0.00 -0.07 -0.04 3.22 3.38 2p0iB1 ARG 14 HD3 0.10 0.01 -0.04 -0.04 3.22 3.25 2p0iB1 SER 15 H 0.02 0.20 0.22 -0.55 8.46 8.37 2p0iB1 SER 15 HA 0.15 0.37 1.08 -0.75 4.49 5.33 2p0iB1 SER 15 HB2 0.29 0.03 0.08 -0.04 3.95 4.32 2p0iB1 SER 15 HB3 0.15 0.02 -0.07 -0.04 3.93 4.00 2p0iB1 PHE 16 H 0.31 0.56 0.35 -0.55 8.34 9.01 2p0iB1 PHE 16 HA 0.15 0.19 0.91 -0.75 4.62 5.12 2p0iB1 PHE 16 HB2 0.06 -0.07 -0.07 -0.04 3.15 3.03 2p0iB1 PHE 16 HB3 0.07 0.07 -0.24 -0.04 3.06 2.92 2p0iB1 PHE 16 HD2 0.07 0.05 -0.46 -0.04 7.28 6.90 2p0iB1 PHE 16 HE2 0.05 -0.00 -0.14 -0.04 7.38 7.25 2p0iB1 PHE 16 HZ 0.05 0.00 -0.09 -0.04 7.32 7.23 2p0iB1 ILE 17 H 0.26 0.61 0.24 -0.55 8.25 8.81 2p0iB1 ILE 17 HA 0.26 0.14 1.00 -0.75 4.18 4.82 2p0iB1 ILE 17 HB 0.20 0.00 0.12 -0.04 1.89 2.17 2p0iB1 ILE 17 HG12 0.19 0.01 -0.05 -0.04 1.49 1.59 2p0iB1 ILE 17 HG13 0.22 -0.05 -0.18 -0.04 1.21 1.16 2p0iB1 ILE 17 HG23 0.16 0.05 -0.02 -0.04 0.93 1.08 2p0iB1 ILE 17 HD13 0.27 0.01 -0.07 -0.04 0.88 1.05 2p0iB1 ILE 18 H 0.17 0.35 0.10 -0.55 8.25 8.32 2p0iB1 ILE 18 HA 0.06 0.10 0.62 -0.75 4.18 4.20 2p0iB1 ILE 18 HB 0.10 -0.08 0.09 -0.04 1.89 1.96 2p0iB1 ILE 18 HG12 -0.05 0.00 -0.10 -0.04 1.49 1.30 2p0iB1 ILE 18 HG13 0.01 0.02 -0.20 -0.04 1.21 1.00 2p0iB1 ILE 18 HG23 0.03 0.02 -0.15 -0.04 0.93 0.79 2p0iB1 ILE 18 HD13 0.03 -0.02 -0.28 -0.04 0.88 0.58 2p0iB1 GLY 19 H 0.04 0.42 0.15 -0.55 8.43 8.48 2p0iB1 GLY 19 HA2 0.04 0.18 0.67 -0.51 4.01 4.40 2p0iB1 GLY 19 HA3 0.03 0.10 0.21 -0.51 4.01 3.84 2p0iB1 HIS 34 HA 0.05 0.01 0.30 -0.75 4.63 4.24 2p0iB1 HIS 34 HB2 -0.06 0.05 0.09 -0.04 3.26 3.30 2p0iB1 HIS 34 HB3 -0.14 -0.18 -0.03 -0.04 3.20 2.81 2p0iB1 HIS 34 HD2 -0.03 0.01 0.04 -0.04 6.97 6.95 2p0iB1 HIS 34 HE1 -0.12 0.09 -0.22 -0.04 7.75 7.45 2p0iB1 TRP 35 H 0.18 0.35 0.21 -0.55 7.97 8.17 2p0iB1 TRP 35 HA 0.04 0.06 0.63 -0.75 4.62 4.59 2p0iB1 TRP 35 HB2 0.03 0.01 0.09 -0.04 3.23 3.32 2p0iB1 TRP 35 HB3 -0.01 0.13 0.13 -0.04 3.23 3.44 2p0iB1 TRP 35 HD1 -0.14 0.10 -0.00 -0.04 7.22 7.13 2p0iB1 TRP 35 HE1 0.06 0.39 0.23 -0.04 10.20 10.84 2p0iB1 TRP 35 HE3 0.02 0.01 -0.21 -0.04 7.59 7.37 2p0iB1 TRP 35 HZ2 -0.01 0.11 -0.00 -0.04 7.44 7.50 2p0iB1 TRP 35 HZ3 -0.01 0.03 -0.10 -0.04 7.13 7.01 2p0iB1 TRP 35 HH2 -0.02 -0.03 -0.15 -0.04 7.19 6.95 2p0iB1 LEU 36 H -0.37 0.08 -0.14 -0.55 8.37 7.40 2p0iB1 LEU 36 HA -1.01 0.15 0.22 -0.75 4.35 2.95 2p0iB1 LEU 36 HB2 -0.79 -0.05 0.03 -0.04 1.64 0.79 2p0iB1 LEU 36 HB3 -0.60 0.01 -0.07 -0.04 1.64 0.93 2p0iB1 LEU 36 HG -2.18 0.03 -0.02 -0.04 1.64 -0.57 2p0iB1 LEU 36 HD13 -0.50 -0.00 -0.04 -0.04 0.93 0.35 2p0iB1 LEU 36 HD23 -0.68 0.01 -0.04 -0.04 0.89 0.15 2p0iB1 ILE 37 H -0.16 0.06 -0.38 -0.55 8.25 7.21 2p0iB1 ILE 37 HA -0.18 0.19 0.95 -0.75 4.18 4.38 2p0iB1 ILE 37 HB -0.15 -0.19 0.09 -0.04 1.89 1.60 2p0iB1 ILE 37 HG12 -0.16 -0.04 -0.04 -0.04 1.49 1.21 2p0iB1 ILE 37 HG13 -0.06 0.19 -0.08 -0.04 1.21 1.22 2p0iB1 ILE 37 HG23 -0.27 -0.00 -0.20 -0.04 0.93 0.41 2p0iB1 ILE 37 HD13 -0.09 -0.00 -0.04 -0.04 0.88 0.71 2p0iB1 ASP 38 H -0.01 0.14 -0.00 -0.55 8.40 7.99 2p0iB1 ASP 38 HA 0.01 0.20 1.05 -0.75 4.63 5.14 2p0iB1 ASP 38 HB2 0.04 0.31 0.13 -0.04 2.71 3.15 2p0iB1 ASP 38 HB3 0.03 -0.05 0.12 -0.04 2.70 2.77 2p0iB1 SER 39 H 0.09 0.09 0.11 -0.55 8.46 8.20 2p0iB1 SER 39 HA 0.08 0.13 0.89 -0.75 4.49 4.83 2p0iB1 SER 39 HB2 0.14 -0.07 0.18 -0.04 3.95 4.16 2p0iB1 SER 39 HB3 0.21 -0.09 0.17 -0.04 3.93 4.17 2p0iB1 ASP 40 H 0.02 0.05 0.11 -0.55 8.40 8.03 2p0iB1 ASP 40 HA -0.06 0.16 0.48 -0.75 4.63 4.45 2p0iB1 ASP 40 HB2 -0.21 -0.05 0.19 -0.04 2.71 2.60 2p0iB1 ASP 40 HB3 -0.49 0.05 0.02 -0.04 2.70 2.24 2p0iB1 ILE 41 H -0.02 0.32 0.16 -0.55 8.25 8.17 2p0iB1 ILE 41 HA -0.07 0.16 0.52 -0.75 4.18 4.05 2p0iB1 ILE 41 HB 0.03 -0.05 -0.07 -0.04 1.89 1.76 2p0iB1 ILE 41 HG12 0.14 0.00 -0.18 -0.04 1.49 1.41 2p0iB1 ILE 41 HG13 0.08 -0.04 -0.77 -0.04 1.21 0.44 2p0iB1 ILE 41 HG23 0.03 0.02 -0.16 -0.04 0.93 0.79 2p0iB1 ILE 41 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.73 2p0iB1 SER 42 H -0.04 0.83 0.10 -0.55 8.46 8.80 2p0iB1 SER 42 HA -0.00 -0.07 0.55 -0.75 4.49 4.21 2p0iB1 SER 42 HB2 -0.01 -0.09 -0.63 -0.04 3.95 3.17 2p0iB1 SER 42 HB3 0.06 0.07 -0.13 -0.04 3.93 3.88 2p0iB1 THR 43 H -0.00 0.08 0.19 -0.55 8.28 8.00 2p0iB1 THR 43 HA 0.22 0.43 0.80 -0.75 4.39 5.09 2p0iB1 THR 43 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 2p0iB1 THR 43 HG23 0.39 0.07 -0.29 -0.04 1.22 1.35 2p0iB1 PRO 44 HA -0.24 0.13 0.66 -0.51 4.44 4.48 2p0iB1 PRO 44 HB2 -0.34 -0.01 0.06 -0.04 2.28 1.94 2p0iB1 PRO 44 HB3 -0.20 -0.01 0.14 -0.04 2.02 1.90 2p0iB1 PRO 44 HG2 -0.32 -0.02 0.10 -0.04 2.03 1.75 2p0iB1 PRO 44 HG3 -0.23 0.11 0.06 -0.04 2.03 1.94 2p0iB1 PRO 44 HD2 -0.29 0.01 0.27 -0.04 3.68 3.62 2p0iB1 PRO 44 HD3 -0.16 0.64 0.39 -0.04 3.65 4.48 2p0iB1 ALA 45 H -0.67 0.17 -0.22 -0.55 8.40 7.13 2p0iB1 ALA 45 HA -0.16 0.12 0.73 -0.75 4.34 4.28 2p0iB1 ALA 45 HB3 -0.72 0.02 0.10 -0.04 1.41 0.77 2p0iB1 SER 46 H -0.23 0.47 -0.36 -0.55 8.46 7.79 2p0iB1 SER 46 HA 0.01 0.16 0.46 -0.75 4.49 4.36 2p0iB1 SER 46 HB2 -0.11 0.11 0.13 -0.04 3.95 4.03 2p0iB1 SER 46 HB3 -0.03 -0.06 0.14 -0.04 3.93 3.93 2p0iB1 LYS 47 H -0.61 0.23 -0.40 -0.55 8.42 7.08 2p0iB1 LYS 47 HA -0.45 -0.02 0.48 -0.75 4.32 3.57 2p0iB1 LYS 47 HB2 -2.53 0.04 0.03 -0.04 1.87 -0.63 2p0iB1 LYS 47 HB3 -1.24 -0.05 0.03 -0.04 1.79 0.49 2p0iB1 LYS 47 HG2 -0.48 -0.10 0.06 -0.04 1.46 0.90 2p0iB1 LYS 47 HG3 -0.65 0.22 0.11 -0.04 1.46 1.09 2p0iB1 LYS 47 HD2 -0.38 0.05 0.08 -0.04 1.69 1.40 2p0iB1 LYS 47 HD3 -0.79 -0.01 0.05 -0.04 1.68 0.89 2p0iB1 LYS 47 HE2 -0.14 -0.02 0.02 -0.04 2.99 2.81 2p0iB1 LYS 47 HE3 -0.32 -0.03 0.03 -0.04 2.99 2.63 2p0iB1 TRP 48 H -0.09 0.39 -0.42 -0.55 7.97 7.30 2p0iB1 TRP 48 HA 0.02 0.16 0.85 -0.75 4.62 4.89 2p0iB1 TRP 48 HB2 0.21 0.06 0.03 -0.04 3.23 3.49 2p0iB1 TRP 48 HB3 0.05 -0.06 0.02 -0.04 3.23 3.19 2p0iB1 TRP 48 HD1 0.02 0.01 -0.07 -0.04 7.22 7.14 2p0iB1 TRP 48 HE1 0.00 0.00 -0.05 -0.04 10.20 10.12 2p0iB1 TRP 48 HE3 0.09 0.12 0.08 -0.04 7.59 7.83 2p0iB1 TRP 48 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.36 2p0iB1 TRP 48 HZ3 -0.16 -0.01 0.02 -0.04 7.13 6.94 2p0iB1 TRP 48 HH2 -0.08 0.01 0.00 -0.04 7.19 7.08 2p0iB1 GLU 49 H 0.16 0.18 0.15 -0.55 8.60 8.54 2p0iB1 GLU 49 HA 0.07 0.13 0.16 -0.75 4.29 3.89 2p0iB1 GLU 49 HB2 0.06 0.04 0.15 -0.04 2.09 2.29 2p0iB1 GLU 49 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 2p0iB1 GLU 49 HG2 0.03 0.00 0.00 -0.04 2.34 2.33 2p0iB1 GLU 49 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 2p0iB1 GLN 50 H -0.03 0.07 -0.20 -0.55 8.47 7.76 2p0iB1 GLN 50 HA -0.07 0.12 0.45 -0.75 4.36 4.10 2p0iB1 GLN 50 HB2 -0.29 0.04 0.11 -0.04 2.15 1.97 2p0iB1 GLN 50 HB3 -0.16 -0.03 0.06 -0.04 2.02 1.85 2p0iB1 GLN 50 HG2 -1.26 0.08 -0.22 -0.04 2.40 0.96 2p0iB1 GLN 50 HG3 -0.83 0.04 -0.06 -0.04 2.39 1.50 2p0iB1 GLN 50 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.83 2p0iB1 GLN 50 HE22 -0.18 0.05 -0.03 -0.04 7.69 7.49 2p0iB1 TYR 51 H 0.15 0.49 -0.30 -0.55 8.29 8.08 2p0iB1 TYR 51 HA 0.25 0.13 0.91 -0.75 4.56 5.09 2p0iB1 TYR 51 HB2 0.35 0.18 0.11 -0.04 3.06 3.66 2p0iB1 TYR 51 HB3 0.44 -0.05 0.15 -0.04 2.98 3.49 2p0iB1 TYR 51 HD2 0.25 -0.03 -0.13 -0.04 7.15 7.20 2p0iB1 TYR 51 HE2 -0.01 0.05 -0.09 -0.04 6.85 6.76 2p0iB1 LYS 52 H 0.17 0.13 -0.09 -0.55 8.42 8.07 2p0iB1 LYS 52 HA 0.20 0.25 0.79 -0.75 4.32 4.81 2p0iB1 LYS 52 HB2 0.08 -0.00 0.11 -0.04 1.87 2.01 2p0iB1 LYS 52 HB3 0.10 0.08 -0.05 -0.04 1.79 1.88 2p0iB1 LYS 52 HG2 0.09 0.01 -0.04 -0.04 1.46 1.48 2p0iB1 LYS 52 HG3 0.09 -0.01 -0.14 -0.04 1.46 1.36 2p0iB1 LYS 52 HD2 0.07 -0.05 -0.24 -0.04 1.69 1.43 2p0iB1 LYS 52 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.61 2p0iB1 LYS 52 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 2p0iB1 LYS 52 HE3 0.01 0.12 -0.13 -0.04 2.99 2.95 2p0iB1 LYS 53 H 0.12 0.01 0.01 -0.55 8.42 8.00 2p0iB1 LYS 53 HA 0.07 0.14 0.58 -0.75 4.32 4.36 2p0iB1 LYS 53 HB2 0.07 -0.05 0.12 -0.04 1.87 1.98 2p0iB1 LYS 53 HB3 0.06 0.02 -0.04 -0.04 1.79 1.79 2p0iB1 LYS 53 HG2 0.07 0.03 0.02 -0.04 1.46 1.53 2p0iB1 LYS 53 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 2p0iB1 LYS 53 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 2p0iB1 LYS 53 HD3 0.04 -0.01 0.00 -0.04 1.68 1.68 2p0iB1 LYS 53 HE2 0.05 0.04 0.04 -0.04 2.99 3.08 2p0iB1 LYS 53 HE3 0.05 0.09 0.06 -0.04 2.99 3.15 2p0iB1 SER 54 H 0.14 0.03 -0.17 -0.55 8.46 7.91 2p0iB1 SER 54 HA 0.03 0.47 0.96 -0.75 4.49 5.19 2p0iB1 SER 54 HB2 0.03 0.07 -0.04 -0.04 3.95 3.97 2p0iB1 SER 54 HB3 0.07 -0.06 0.07 -0.04 3.93 3.96 2p0iB1 ARG 55 H -0.07 0.68 0.31 -0.55 8.46 8.83 2p0iB1 ARG 55 HA -0.08 0.21 0.81 -0.75 4.34 4.53 2p0iB1 ARG 55 HB2 -0.10 0.18 0.18 -0.04 1.90 2.12 2p0iB1 ARG 55 HB3 -0.29 -0.09 0.09 -0.04 1.80 1.46 2p0iB1 ARG 55 HG2 -0.21 -0.11 0.05 -0.04 1.67 1.36 2p0iB1 ARG 55 HG3 0.31 -0.02 0.09 -0.04 1.67 2.01 2p0iB1 ARG 55 HD2 0.04 -0.00 -0.06 -0.04 3.22 3.15 2p0iB1 ARG 55 HD3 -0.00 0.09 -0.05 -0.04 3.22 3.22 2p0iB1 THR 56 H -0.21 0.23 0.10 -0.55 8.28 7.85 2p0iB1 THR 56 HA -0.39 -0.08 0.63 -0.75 4.39 3.79 2p0iB1 THR 56 HB -0.14 0.05 0.01 -0.04 4.32 4.20 2p0iB1 THR 56 HG23 -0.18 0.00 0.02 -0.04 1.22 1.02 2p0iB1 SER 57 H -0.10 0.10 -0.40 -0.55 8.46 7.52 2p0iB1 SER 57 HA 0.06 0.06 0.34 -0.75 4.49 4.20 2p0iB1 SER 57 HB2 0.31 0.09 0.09 -0.04 3.95 4.40 2p0iB1 SER 57 HB3 0.13 -0.07 0.09 -0.04 3.93 4.04 2p0iB1 TRP 58 H -0.13 0.20 -0.21 -0.55 7.97 7.27 2p0iB1 TRP 58 HA -0.35 0.16 0.75 -0.75 4.62 4.43 2p0iB1 TRP 58 HB2 -0.23 -0.02 0.12 -0.04 3.23 3.06 2p0iB1 TRP 58 HB3 -0.43 -0.00 0.08 -0.04 3.23 2.83 2p0iB1 TRP 58 HD1 0.15 0.24 0.15 -0.04 7.22 7.72 2p0iB1 TRP 58 HE1 0.06 0.10 0.08 -0.04 10.20 10.40 2p0iB1 TRP 58 HE3 -0.02 0.02 -0.29 -0.04 7.59 7.26 2p0iB1 TRP 58 HZ2 0.13 0.07 0.03 -0.04 7.44 7.63 2p0iB1 TRP 58 HZ3 0.05 0.01 -0.10 -0.04 7.13 7.05 2p0iB1 TRP 58 HH2 0.25 0.02 0.02 -0.04 7.19 7.44 2p0iB1 GLY 59 H -0.58 0.03 -0.45 -0.55 8.43 6.87 2p0iB1 GLY 59 HA2 -0.25 0.07 0.26 -0.51 4.01 3.58 2p0iB1 GLY 59 HA3 -0.11 0.12 0.18 -0.51 4.01 3.69 2p0iB1 ILE 60 H -1.09 0.43 0.18 -0.55 8.25 7.22 2p0iB1 ILE 60 HA -0.35 0.12 0.64 -0.75 4.18 3.84 2p0iB1 ILE 60 HB -1.21 0.12 0.11 -0.04 1.89 0.87 2p0iB1 ILE 60 HG12 -0.18 -0.04 0.08 -0.04 1.49 1.30 2p0iB1 ILE 60 HG13 0.08 0.01 0.09 -0.04 1.21 1.35 2p0iB1 ILE 60 HG23 -0.44 -0.01 -0.24 -0.04 0.93 0.20 2p0iB1 ILE 60 HD13 -0.18 0.01 -0.00 -0.04 0.88 0.67 2p0iB1 ASN 61 H -0.30 0.07 -0.22 -0.55 8.53 7.53 2p0iB1 ASN 61 HA -0.23 0.17 0.59 -0.75 4.76 4.53 2p0iB1 ASN 61 HB2 -0.13 0.02 0.09 -0.04 2.88 2.82 2p0iB1 ASN 61 HB3 -0.22 -0.01 -0.04 -0.04 2.79 2.49 2p0iB1 ASN 61 HD21 -0.09 0.03 -0.05 -0.04 7.03 6.88 2p0iB1 ASN 61 HD22 -0.08 0.00 -0.03 -0.04 7.74 7.59 2p0iB1 VAL 62 H -0.11 0.37 -0.53 -0.55 8.24 7.42 2p0iB1 VAL 62 HA -0.04 0.05 0.11 -0.75 4.13 3.49 2p0iB1 VAL 62 HB -0.04 0.04 0.12 -0.04 2.12 2.20 2p0iB1 VAL 62 HG13 0.03 0.02 0.03 -0.04 0.97 1.01 2p0iB1 VAL 62 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 2p0iB1 LEU 63 H 0.01 0.08 -0.19 -0.55 8.37 7.73 2p0iB1 LEU 63 HA 0.06 0.10 0.14 -0.75 4.35 3.89 2p0iB1 LEU 63 HB2 0.18 0.01 0.05 -0.04 1.64 1.83 2p0iB1 LEU 63 HB3 0.17 -0.01 -0.07 -0.04 1.64 1.68 2p0iB1 LEU 63 HG 0.12 -0.01 0.03 -0.04 1.64 1.73 2p0iB1 LEU 63 HD13 0.30 -0.00 -0.02 -0.04 0.93 1.17 2p0iB1 LEU 63 HD23 0.07 0.02 -0.02 -0.04 0.89 0.91 2p0iB1 GLY 64 H 0.06 0.06 -0.16 -0.55 8.43 7.85 2p0iB1 GLY 64 HA2 0.15 0.07 0.32 -0.51 4.01 4.04 2p0iB1 GLY 64 HA3 0.15 0.18 0.69 -0.51 4.01 4.52 2p0iB1 SER 65 H 0.23 0.29 0.29 -0.55 8.46 8.72 2p0iB1 SER 65 HA 0.44 0.16 1.15 -0.75 4.49 5.49 2p0iB1 SER 65 HB2 0.17 -0.01 0.11 -0.04 3.95 4.17 2p0iB1 SER 65 HB3 0.12 0.07 0.07 -0.04 3.93 4.14 2p0iB1 PHE 66 H 0.41 0.85 0.44 -0.55 8.34 9.48 2p0iB1 PHE 66 HA 0.14 0.19 0.83 -0.75 4.62 5.03 2p0iB1 PHE 66 HB2 0.15 0.07 0.09 -0.04 3.15 3.42 2p0iB1 PHE 66 HB3 0.15 -0.08 -0.08 -0.04 3.06 3.02 2p0iB1 PHE 66 HD2 0.16 -0.03 -0.29 -0.04 7.28 7.07 2p0iB1 PHE 66 HE2 0.14 0.16 -0.29 -0.04 7.38 7.35 2p0iB1 PHE 66 HZ 0.09 0.08 -0.17 -0.04 7.32 7.29 2p0iB1 LEU 67 H 0.23 0.66 0.38 -0.55 8.37 9.09 2p0iB1 LEU 67 HA -0.16 0.21 1.05 -0.75 4.35 4.70 2p0iB1 LEU 67 HB2 -0.02 -0.03 -0.16 -0.04 1.64 1.40 2p0iB1 LEU 67 HB3 0.13 -0.02 0.01 -0.04 1.64 1.72 2p0iB1 LEU 67 HG 0.08 0.12 -0.15 -0.04 1.64 1.65 2p0iB1 LEU 67 HD13 -0.12 -0.01 -0.18 -0.04 0.93 0.58 2p0iB1 LEU 67 HD23 0.00 -0.02 -0.31 -0.04 0.89 0.52 2p0iB1 VAL 68 H -0.03 0.68 0.34 -0.55 8.24 8.68 2p0iB1 VAL 68 HA 0.18 0.24 1.13 -0.75 4.13 4.93 2p0iB1 VAL 68 HB 0.03 -0.01 0.03 -0.04 2.12 2.14 2p0iB1 VAL 68 HG13 0.10 -0.00 -0.22 -0.04 0.97 0.81 2p0iB1 VAL 68 HG23 0.16 -0.02 -0.19 -0.04 0.95 0.86 2p0iB1 GLU 69 H 0.24 0.59 0.30 -0.55 8.60 9.18 2p0iB1 GLU 69 HA 0.26 0.27 1.08 -0.75 4.29 5.14 2p0iB1 GLU 69 HB2 0.27 -0.11 0.08 -0.04 2.09 2.29 2p0iB1 GLU 69 HB3 0.21 0.04 -0.07 -0.04 1.99 2.13 2p0iB1 GLU 69 HG2 0.19 0.03 -0.11 -0.04 2.34 2.41 2p0iB1 GLU 69 HG3 0.25 -0.05 -0.21 -0.04 2.34 2.29 2p0iB1 ILE 70 H 0.16 1.00 0.36 -0.55 8.25 9.21 2p0iB1 ILE 70 HA 0.09 0.21 1.01 -0.75 4.18 4.74 2p0iB1 ILE 70 HB 0.08 -0.01 0.06 -0.04 1.89 1.97 2p0iB1 ILE 70 HG12 0.07 0.04 -0.03 -0.04 1.49 1.53 2p0iB1 ILE 70 HG13 0.09 -0.08 -0.47 -0.04 1.21 0.71 2p0iB1 ILE 70 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 2p0iB1 ILE 70 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.71 2p0iB1 GLU 71 H 0.08 0.51 0.23 -0.55 8.60 8.87 2p0iB1 GLU 71 HA 0.07 0.29 1.00 -0.75 4.29 4.89 2p0iB1 GLU 71 HB2 0.09 -0.04 -0.09 -0.04 2.09 2.00 2p0iB1 GLU 71 HB3 0.06 -0.10 0.08 -0.04 1.99 1.99 2p0iB1 GLU 71 HG2 0.04 0.17 -0.16 -0.04 2.34 2.35 2p0iB1 GLU 71 HG3 0.05 0.07 -0.19 -0.04 2.34 2.24 2p0iB1 ALA 72 H 0.03 0.72 0.28 -0.55 8.40 8.89 2p0iB1 ALA 72 HA 0.03 0.15 0.78 -0.75 4.34 4.54 2p0iB1 ALA 72 HB3 0.00 -0.01 0.04 -0.04 1.41 1.39 2p0iB1 THR 73 H 0.01 0.56 0.24 -0.55 8.28 8.54 2p0iB1 THR 73 HA 0.01 0.09 0.41 -0.75 4.39 4.15 2p0iB1 THR 73 HB 0.00 0.03 0.12 -0.04 4.32 4.43 2p0iB1 THR 73 HG23 0.01 0.07 -0.02 -0.04 1.22 1.25 2p0iB1 ASP 74 H -0.03 0.03 -0.25 -0.55 8.40 7.61 2p0iB1 ASP 74 HA -0.02 0.23 0.82 -0.75 4.63 4.91 2p0iB1 ASP 74 HB2 -0.05 0.06 0.18 -0.04 2.71 2.86 2p0iB1 ASP 74 HB3 -0.06 0.01 0.09 -0.04 2.70 2.69 2p0iB1 GLY 75 H 0.00 0.51 -0.38 -0.55 8.43 8.01 2p0iB1 GLY 75 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 2p0iB1 GLY 75 HA3 0.01 0.08 0.38 -0.51 4.01 3.98 2p0iB1 THR 76 H -0.01 0.01 -0.52 -0.55 8.28 7.21 2p0iB1 THR 76 HA 0.02 0.11 0.61 -0.75 4.39 4.37 2p0iB1 THR 76 HB -0.02 -0.11 0.03 -0.04 4.32 4.17 2p0iB1 THR 76 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 2p0iB1 VAL 77 H 0.07 0.21 0.16 -0.55 8.24 8.14 2p0iB1 VAL 77 HA 0.09 0.24 1.03 -0.75 4.13 4.74 2p0iB1 VAL 77 HB 0.17 -0.02 0.10 -0.04 2.12 2.33 2p0iB1 VAL 77 HG13 0.23 -0.03 -0.24 -0.04 0.97 0.89 2p0iB1 VAL 77 HG23 0.09 0.04 -0.15 -0.04 0.95 0.89 2p0iB1 GLY 78 H 0.08 0.73 0.35 -0.55 8.43 9.05 2p0iB1 GLY 78 HA2 -0.08 0.11 0.85 -0.51 4.01 4.38 2p0iB1 GLY 78 HA3 0.02 0.05 0.44 -0.51 4.01 4.02 2p0iB1 PHE 79 H -0.41 0.20 0.25 -0.55 8.34 7.83 2p0iB1 PHE 79 HA 0.08 0.30 0.92 -0.75 4.62 5.16 2p0iB1 PHE 79 HB2 0.10 0.02 0.04 -0.04 3.15 3.26 2p0iB1 PHE 79 HB3 0.10 -0.01 -0.05 -0.04 3.06 3.06 2p0iB1 PHE 79 HD2 0.12 -0.01 -0.32 -0.04 7.28 7.03 2p0iB1 PHE 79 HE2 0.07 -0.02 -0.13 -0.04 7.38 7.26 2p0iB1 PHE 79 HZ 0.10 0.07 -0.07 -0.04 7.32 7.38 2p0iB1 ALA 80 H 0.18 0.61 0.38 -0.55 8.40 9.03 2p0iB1 ALA 80 HA 0.16 0.05 0.40 -0.75 4.34 4.19 2p0iB1 ALA 80 HB3 -0.25 0.08 0.01 -0.04 1.41 1.20 2p0iB1 THR 81 H -0.02 0.19 0.20 -0.55 8.28 8.10 2p0iB1 THR 81 HA -0.23 0.24 1.18 -0.75 4.39 4.82 2p0iB1 THR 81 HB -0.01 -0.06 -0.06 -0.04 4.32 4.15 2p0iB1 THR 81 HG23 -0.41 -0.02 -0.05 -0.04 1.22 0.70 2p0iB1 GLY 82 H -0.38 0.64 0.37 -0.55 8.43 8.51 2p0iB1 GLY 82 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 2p0iB1 GLY 82 HA3 0.09 0.11 0.45 -0.51 4.01 4.15 2p0iB1 PHE 83 H 0.23 0.14 0.15 -0.55 8.34 8.31 2p0iB1 PHE 83 HA 0.36 0.17 0.98 -0.75 4.62 5.37 2p0iB1 PHE 83 HB2 0.48 -0.01 0.13 -0.04 3.15 3.71 2p0iB1 PHE 83 HB3 0.39 0.04 0.09 -0.04 3.06 3.53 2p0iB1 PHE 83 HD2 0.02 0.08 -0.04 -0.04 7.28 7.29 2p0iB1 PHE 83 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 2p0iB1 PHE 83 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 2p0iB1 GLY 84 H 0.48 0.57 0.02 -0.55 8.43 8.95 2p0iB1 GLY 84 HA2 0.18 -0.00 0.25 -0.51 4.01 3.93 2p0iB1 GLY 84 HA3 0.02 0.11 0.52 -0.51 4.01 4.15 2p0iB1 GLY 85 H 0.34 0.03 -0.32 -0.55 8.43 7.95 2p0iB1 GLY 85 HA2 0.22 0.15 0.03 -0.51 4.01 3.90 2p0iB1 GLY 85 HA3 0.14 0.55 0.19 -0.51 4.01 4.38 2p0iB1 PRO 86 HA 0.04 -0.04 0.45 -0.51 4.44 4.38 2p0iB1 PRO 86 HB2 0.01 0.08 0.10 -0.04 2.28 2.44 2p0iB1 PRO 86 HB3 0.02 -0.01 0.10 -0.04 2.02 2.10 2p0iB1 PRO 86 HG2 0.10 0.08 0.12 -0.04 2.03 2.28 2p0iB1 PRO 86 HG3 0.16 -0.02 0.11 -0.04 2.03 2.25 2p0iB1 PRO 86 HD2 0.07 0.29 0.29 -0.04 3.68 4.29 2p0iB1 PRO 86 HD3 0.12 0.09 0.28 -0.04 3.65 4.10 2p0iB1 PRO 87 HA -0.01 0.08 0.59 -0.51 4.44 4.59 2p0iB1 PRO 87 HB2 -0.05 0.01 -0.04 -0.04 2.28 2.16 2p0iB1 PRO 87 HB3 -0.10 0.03 0.09 -0.04 2.02 2.00 2p0iB1 PRO 87 HG2 -0.02 0.13 0.07 -0.04 2.03 2.17 2p0iB1 PRO 87 HG3 -0.03 0.02 0.06 -0.04 2.03 2.05 2p0iB1 PRO 87 HD2 0.01 0.27 0.10 -0.04 3.68 4.02 2p0iB1 PRO 87 HD3 -0.02 0.09 0.14 -0.04 3.65 3.82 2p0iB1 ALA 88 H -0.13 0.43 -0.43 -0.55 8.40 7.72 2p0iB1 ALA 88 HA -0.10 0.05 0.45 -0.75 4.34 3.99 2p0iB1 ALA 88 HB3 -0.87 0.04 -0.18 -0.04 1.41 0.36 2p0iB1 CYS 89 H -0.15 0.56 -0.13 -0.55 8.50 8.23 2p0iB1 CYS 89 HA 0.14 -0.02 0.34 -0.75 4.58 4.29 2p0iB1 CYS 89 HB2 0.08 0.16 0.08 -0.04 2.97 3.25 2p0iB1 CYS 89 HB3 0.19 -0.06 -0.08 -0.04 2.97 2.98 2p0iB1 TRP 90 H 0.21 0.54 -0.23 -0.55 7.97 7.94 2p0iB1 TRP 90 HA 0.16 -0.00 0.30 -0.75 4.62 4.32 2p0iB1 TRP 90 HB2 -0.15 0.10 0.15 -0.04 3.23 3.30 2p0iB1 TRP 90 HB3 -0.05 0.14 0.12 -0.04 3.23 3.41 2p0iB1 TRP 90 HD1 -0.43 0.02 -0.01 -0.04 7.22 6.75 2p0iB1 TRP 90 HE1 -0.01 0.09 0.02 -0.04 10.20 10.26 2p0iB1 TRP 90 HE3 -0.04 0.04 -0.25 -0.04 7.59 7.30 2p0iB1 TRP 90 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 2p0iB1 TRP 90 HZ3 -0.15 0.01 -0.07 -0.04 7.13 6.88 2p0iB1 TRP 90 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.05 2p0iB1 LEU 91 H 0.30 0.43 -0.37 -0.55 8.37 8.18 2p0iB1 LEU 91 HA 0.16 -0.02 0.32 -0.75 4.35 4.06 2p0iB1 LEU 91 HB2 0.21 0.17 0.15 -0.04 1.64 2.13 2p0iB1 LEU 91 HB3 0.22 -0.06 -0.00 -0.04 1.64 1.76 2p0iB1 LEU 91 HG 0.30 0.15 0.07 -0.04 1.64 2.12 2p0iB1 LEU 91 HD13 0.22 -0.02 -0.05 -0.04 0.93 1.04 2p0iB1 LEU 91 HD23 0.22 -0.01 -0.01 -0.04 0.89 1.05 2p0iB1 VAL 92 H 0.13 0.49 -0.21 -0.55 8.24 8.10 2p0iB1 VAL 92 HA 0.24 -0.01 0.34 -0.75 4.13 3.95 2p0iB1 VAL 92 HB -0.15 0.18 0.12 -0.04 2.12 2.23 2p0iB1 VAL 92 HG13 -0.29 -0.02 -0.24 -0.04 0.97 0.38 2p0iB1 VAL 92 HG23 0.21 0.05 -0.08 -0.04 0.95 1.09 2p0iB1 HIS 93 H -0.02 0.43 -0.16 -0.55 8.41 8.11 2p0iB1 HIS 93 HA -0.12 0.04 0.43 -0.75 4.63 4.22 2p0iB1 HIS 93 HB2 -0.49 0.09 0.05 -0.04 3.26 2.88 2p0iB1 HIS 93 HB3 -0.48 0.00 -0.00 -0.04 3.20 2.67 2p0iB1 HIS 93 HD2 0.25 0.14 -0.07 -0.04 6.97 7.24 2p0iB1 HIS 93 HE1 -0.03 0.12 -0.08 -0.04 7.75 7.71 2p0iB1 GLN 94 H -0.31 0.50 0.03 -0.55 8.47 8.15 2p0iB1 GLN 94 HA -0.41 0.07 0.47 -0.75 4.36 3.74 2p0iB1 GLN 94 HB2 -0.93 0.02 0.08 -0.04 2.15 1.28 2p0iB1 GLN 94 HB3 -0.72 -0.02 -0.01 -0.04 2.02 1.24 2p0iB1 GLN 94 HG2 -1.03 0.05 0.07 -0.04 2.40 1.45 2p0iB1 GLN 94 HG3 -2.86 -0.03 -0.00 -0.04 2.39 -0.54 2p0iB1 GLN 94 HE21 -0.23 -0.02 0.01 -0.04 6.97 6.70 2p0iB1 GLN 94 HE22 -0.38 -0.00 0.01 -0.04 7.69 7.28 2p0iB1 HIS 95 H -0.18 0.42 -0.03 -0.55 8.41 8.08 2p0iB1 HIS 95 HA -0.19 0.19 0.86 -0.75 4.63 4.74 2p0iB1 HIS 95 HB2 -0.32 -0.07 0.04 -0.04 3.26 2.88 2p0iB1 HIS 95 HB3 -1.23 0.03 0.07 -0.04 3.20 2.04 2p0iB1 HIS 95 HD2 0.04 -0.01 0.05 -0.04 6.97 7.00 2p0iB1 HIS 95 HE1 0.38 0.17 -0.32 -0.04 7.75 7.93 2p0iB1 PHE 96 H -0.04 0.39 0.06 -0.55 8.34 8.20 2p0iB1 PHE 96 HA 0.26 0.10 -0.01 -0.75 4.62 4.22 2p0iB1 PHE 96 HB2 0.05 0.05 0.08 -0.04 3.15 3.28 2p0iB1 PHE 96 HB3 0.09 -0.03 -0.00 -0.04 3.06 3.08 2p0iB1 PHE 96 HD2 0.02 -0.00 -0.22 -0.04 7.28 7.03 2p0iB1 PHE 96 HE2 -0.13 -0.02 -0.11 -0.04 7.38 7.07 2p0iB1 PHE 96 HZ -0.09 -0.02 -0.05 -0.04 7.32 7.12 2p0iB1 GLU 97 H 0.02 0.34 -0.07 -0.55 8.60 8.34 2p0iB1 GLU 97 HA 0.05 -0.02 0.37 -0.75 4.29 3.93 2p0iB1 GLU 97 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 2p0iB1 GLU 97 HB3 -0.05 0.22 0.14 -0.04 1.99 2.26 2p0iB1 GLU 97 HG2 -0.04 0.04 -0.19 -0.04 2.34 2.11 2p0iB1 GLU 97 HG3 0.01 -0.11 0.03 -0.04 2.34 2.23 2p0iB1 ARG 98 H -0.14 0.29 -0.27 -0.55 8.46 7.78 2p0iB1 ARG 98 HA -0.14 0.03 0.37 -0.75 4.34 3.84 2p0iB1 ARG 98 HB2 -0.28 -0.04 0.08 -0.04 1.90 1.62 2p0iB1 ARG 98 HB3 -0.24 0.05 0.07 -0.04 1.80 1.64 2p0iB1 ARG 98 HG2 -0.88 0.14 0.01 -0.04 1.67 0.90 2p0iB1 ARG 98 HG3 -1.39 -0.04 -0.28 -0.04 1.67 -0.08 2p0iB1 ARG 98 HD2 -0.54 -0.04 -0.01 -0.04 3.22 2.59 2p0iB1 ARG 98 HD3 -0.31 -0.09 0.00 -0.04 3.22 2.78 2p0iB1 PHE 99 H -0.05 0.38 -0.42 -0.55 8.34 7.70 2p0iB1 PHE 99 HA 0.03 0.12 0.60 -0.75 4.62 4.61 2p0iB1 PHE 99 HB2 0.04 0.11 0.03 -0.04 3.15 3.29 2p0iB1 PHE 99 HB3 0.02 -0.06 0.10 -0.04 3.06 3.08 2p0iB1 PHE 99 HD2 0.08 0.04 -0.00 -0.04 7.28 7.36 2p0iB1 PHE 99 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 2p0iB1 PHE 99 HZ 0.09 -0.01 -0.02 -0.04 7.32 7.35 2p0iB1 LEU 100 H 0.06 0.41 -0.25 -0.55 8.37 8.04 2p0iB1 LEU 100 HA 0.08 0.13 0.53 -0.75 4.35 4.33 2p0iB1 LEU 100 HB2 0.06 0.07 0.06 -0.04 1.64 1.79 2p0iB1 LEU 100 HB3 0.06 -0.09 -0.10 -0.04 1.64 1.47 2p0iB1 LEU 100 HG 0.16 0.07 -0.16 -0.04 1.64 1.68 2p0iB1 LEU 100 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.80 2p0iB1 LEU 100 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.76 2p0iB1 ILE 101 H 0.02 0.33 0.06 -0.55 8.25 8.10 2p0iB1 ILE 101 HA 0.02 0.01 0.24 -0.75 4.18 3.70 2p0iB1 ILE 101 HB -0.01 0.01 0.10 -0.04 1.89 1.95 2p0iB1 ILE 101 HG12 0.00 0.19 0.08 -0.04 1.49 1.72 2p0iB1 ILE 101 HG13 -0.01 -0.03 0.00 -0.04 1.21 1.14 2p0iB1 ILE 101 HG23 0.00 0.04 -0.07 -0.04 0.93 0.86 2p0iB1 ILE 101 HD13 0.03 0.01 -0.16 -0.04 0.88 0.72 2p0iB1 GLY 102 H 0.02 0.62 0.32 -0.55 8.43 8.85 2p0iB1 GLY 102 HA2 0.02 -0.02 0.35 -0.51 4.01 3.84 2p0iB1 GLY 102 HA3 0.01 0.09 0.59 -0.51 4.01 4.19 2p0iB1 ALA 103 H 0.03 0.47 -0.16 -0.55 8.40 8.20 2p0iB1 ALA 103 HA 0.02 0.07 0.57 -0.75 4.34 4.24 2p0iB1 ALA 103 HB3 0.03 0.05 0.01 -0.04 1.41 1.47 2p0iB1 ASP 104 H 0.00 0.14 0.18 -0.55 8.40 8.17 2p0iB1 ASP 104 HA 0.03 0.20 0.71 -0.75 4.63 4.82 2p0iB1 ASP 104 HB2 -0.01 0.08 0.17 -0.04 2.71 2.90 2p0iB1 ASP 104 HB3 -0.05 -0.09 0.16 -0.04 2.70 2.68 2p0iB1 PRO 105 HA -0.07 0.12 0.34 -0.51 4.44 4.33 2p0iB1 PRO 105 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.21 2p0iB1 PRO 105 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 2p0iB1 PRO 105 HG2 0.21 -0.01 0.01 -0.04 2.03 2.20 2p0iB1 PRO 105 HG3 0.17 0.06 0.00 -0.04 2.03 2.22 2p0iB1 PRO 105 HD2 0.13 0.12 0.28 -0.04 3.68 4.17 2p0iB1 PRO 105 HD3 0.07 0.16 0.33 -0.04 3.65 4.17 2p0iB1 ARG 106 H -0.23 0.11 -0.33 -0.55 8.46 7.45 2p0iB1 ARG 106 HA -0.39 0.13 0.56 -0.75 4.34 3.90 2p0iB1 ARG 106 HB2 -0.33 -0.01 -0.01 -0.04 1.90 1.51 2p0iB1 ARG 106 HB3 -0.32 0.01 0.06 -0.04 1.80 1.51 2p0iB1 ARG 106 HG2 -0.67 0.05 0.02 -0.04 1.67 1.03 2p0iB1 ARG 106 HG3 -1.07 -0.02 -0.01 -0.04 1.67 0.53 2p0iB1 ARG 106 HD2 -0.49 0.01 0.01 -0.04 3.22 2.70 2p0iB1 ARG 106 HD3 -1.52 0.03 -0.01 -0.04 3.22 1.69 2p0iB1 ASN 107 H -0.13 0.44 -0.39 -0.55 8.53 7.90 2p0iB1 ASN 107 HA -0.09 0.07 0.62 -0.75 4.76 4.60 2p0iB1 ASN 107 HB2 -0.05 0.27 0.21 -0.04 2.88 3.27 2p0iB1 ASN 107 HB3 -0.03 -0.13 0.18 -0.04 2.79 2.77 2p0iB1 ASN 107 HD21 -0.03 0.01 0.05 -0.04 7.03 7.03 2p0iB1 ASN 107 HD22 -0.02 0.04 0.09 -0.04 7.74 7.81 2p0iB1 THR 108 H -0.15 0.50 -0.06 -0.55 8.28 8.02 2p0iB1 THR 108 HA -0.11 0.13 0.15 -0.75 4.39 3.81 2p0iB1 THR 108 HB 0.01 -0.08 -0.03 -0.04 4.32 4.19 2p0iB1 THR 108 HG23 -0.82 0.04 -0.02 -0.04 1.22 0.37 2p0iB1 ASN 109 H -0.01 0.12 -0.04 -0.55 8.53 8.05 2p0iB1 ASN 109 HA 0.07 0.09 0.49 -0.75 4.76 4.65 2p0iB1 ASN 109 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 2p0iB1 ASN 109 HB3 0.03 0.05 -0.02 -0.04 2.79 2.81 2p0iB1 ASN 109 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 2p0iB1 ASN 109 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2p0iB1 LEU 110 H 0.00 0.08 -0.26 -0.55 8.37 7.65 2p0iB1 LEU 110 HA 0.02 0.06 0.32 -0.75 4.35 4.00 2p0iB1 LEU 110 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 2p0iB1 LEU 110 HB3 -0.00 0.07 0.10 -0.04 1.64 1.76 2p0iB1 LEU 110 HG 0.01 0.07 -0.23 -0.04 1.64 1.45 2p0iB1 LEU 110 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 2p0iB1 LEU 110 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2p0iB1 LEU 111 H 0.01 0.38 -0.18 -0.55 8.37 8.04 2p0iB1 LEU 111 HA -0.02 0.07 0.31 -0.75 4.35 3.96 2p0iB1 LEU 111 HB2 0.01 0.01 0.05 -0.04 1.64 1.66 2p0iB1 LEU 111 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 2p0iB1 LEU 111 HG -0.00 0.05 0.08 -0.04 1.64 1.73 2p0iB1 LEU 111 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2p0iB1 LEU 111 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 2p0iB1 PHE 112 H 0.15 0.33 -0.23 -0.55 8.34 8.04 2p0iB1 PHE 112 HA -0.06 0.08 0.58 -0.75 4.62 4.47 2p0iB1 PHE 112 HB2 0.00 -0.04 0.12 -0.04 3.15 3.19 2p0iB1 PHE 112 HB3 -0.01 0.05 0.13 -0.04 3.06 3.19 2p0iB1 PHE 112 HD2 -0.03 0.05 -0.06 -0.04 7.28 7.20 2p0iB1 PHE 112 HE2 -0.13 -0.01 0.05 -0.04 7.38 7.25 2p0iB1 PHE 112 HZ -0.14 -0.05 0.07 -0.04 7.32 7.16 2p0iB1 GLU 113 H 0.11 0.41 -0.10 -0.55 8.60 8.47 2p0iB1 GLU 113 HA -0.05 -0.03 0.34 -0.75 4.29 3.79 2p0iB1 GLU 113 HB2 0.02 0.08 0.13 -0.04 2.09 2.27 2p0iB1 GLU 113 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.91 2p0iB1 GLU 113 HG2 0.13 0.21 0.08 -0.04 2.34 2.72 2p0iB1 GLU 113 HG3 0.07 -0.06 -0.01 -0.04 2.34 2.30 2p0iB1 GLN 114 H -0.12 0.53 -0.19 -0.55 8.47 8.14 2p0iB1 GLN 114 HA -0.22 -0.02 0.32 -0.75 4.36 3.69 2p0iB1 GLN 114 HB2 -0.32 0.15 0.11 -0.04 2.15 2.05 2p0iB1 GLN 114 HB3 -0.77 -0.05 0.09 -0.04 2.02 1.25 2p0iB1 GLN 114 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.24 2p0iB1 GLN 114 HG3 -0.06 0.14 0.06 -0.04 2.39 2.49 2p0iB1 GLN 114 HE21 0.10 -0.00 -0.01 -0.04 6.97 7.01 2p0iB1 GLN 114 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.65 2p0iB1 TYR 116 HA -0.34 -0.13 0.35 -0.75 4.56 3.68 2p0iB1 TYR 116 HB2 -1.12 0.03 0.11 -0.04 3.06 2.03 2p0iB1 TYR 116 HB3 -0.38 0.02 0.07 -0.04 2.98 2.65 2p0iB1 TYR 116 HD2 -0.10 0.04 -0.08 -0.04 7.15 6.97 2p0iB1 TYR 116 HE2 0.09 0.06 -0.01 -0.04 6.85 6.95 2p0iB1 ARG 117 H -0.07 0.72 -0.41 -0.55 8.46 8.15 2p0iB1 ARG 117 HA -0.03 0.01 0.47 -0.75 4.34 4.04 2p0iB1 ARG 117 HB2 -0.01 0.13 0.10 -0.04 1.90 2.08 2p0iB1 ARG 117 HB3 0.03 -0.08 0.07 -0.04 1.80 1.78 2p0iB1 ARG 117 HG2 0.14 -0.07 -0.00 -0.04 1.67 1.69 2p0iB1 ARG 117 HG3 0.14 0.06 0.04 -0.04 1.67 1.88 2p0iB1 ARG 117 HD2 0.09 -0.07 -0.01 -0.04 3.22 3.19 2p0iB1 ARG 117 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 2p0iB1 ALA 118 H -0.12 0.63 0.25 -0.55 8.40 8.60 2p0iB1 ALA 118 HA 0.17 0.03 0.60 -0.75 4.34 4.38 2p0iB1 ALA 118 HB3 0.12 -0.01 0.06 -0.04 1.41 1.53 2p0iB1 SER 119 H -0.10 0.22 -0.39 -0.55 8.46 7.65 2p0iB1 SER 119 HA 0.08 0.18 0.53 -0.75 4.49 4.52 2p0iB1 SER 119 HB2 -0.67 -0.10 0.04 -0.04 3.95 3.18 2p0iB1 SER 119 HB3 0.06 0.01 -0.08 -0.04 3.93 3.88 2p0iB1 PHE 121 HA -0.01 -0.05 0.30 -0.75 4.62 4.10 2p0iB1 PHE 121 HB2 0.05 -0.04 0.07 -0.04 3.15 3.18 2p0iB1 PHE 121 HB3 0.04 0.01 0.09 -0.04 3.06 3.15 2p0iB1 PHE 121 HD2 0.10 0.02 -0.09 -0.04 7.28 7.27 2p0iB1 PHE 121 HE2 0.12 0.09 -0.00 -0.04 7.38 7.54 2p0iB1 PHE 121 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.17 2p0iB1 TYR 122 H -0.68 0.42 -0.14 -0.55 8.29 7.34 2p0iB1 TYR 122 HA -0.19 0.15 0.88 -0.75 4.56 4.64 2p0iB1 TYR 122 HB2 -0.25 -0.06 0.19 -0.04 3.06 2.90 2p0iB1 TYR 122 HB3 -0.55 -0.01 -0.10 -0.04 2.98 2.28 2p0iB1 TYR 122 HD2 -1.24 -0.03 -0.07 -0.04 7.15 5.77 2p0iB1 TYR 122 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2p0iB1 GLY 123 H -0.40 0.16 0.11 -0.55 8.43 7.75 2p0iB1 GLY 123 HA2 -0.37 0.13 0.71 -0.51 4.01 3.97 2p0iB1 GLY 123 HA3 -0.53 0.01 0.35 -0.51 4.01 3.32 2p0iB1 ARG 124 H -0.49 0.18 0.04 -0.55 8.46 7.64 2p0iB1 ARG 124 HA -0.27 0.00 0.35 -0.75 4.34 3.66 2p0iB1 ARG 124 HB2 -0.08 0.15 0.12 -0.04 1.90 2.05 2p0iB1 ARG 124 HB3 0.05 -0.07 -0.00 -0.04 1.80 1.75 2p0iB1 ARG 124 HG2 -0.25 0.02 -0.08 -0.04 1.67 1.31 2p0iB1 ARG 124 HG3 -0.18 0.00 -0.43 -0.04 1.67 1.02 2p0iB1 ARG 124 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 2p0iB1 ARG 124 HD3 -0.05 0.03 -0.10 -0.04 3.22 3.06 2p0iB1 LYS 125 H -0.19 0.71 -0.23 -0.55 8.42 8.15 2p0iB1 LYS 125 HA -0.41 0.11 0.61 -0.75 4.32 3.87 2p0iB1 LYS 125 HB2 -0.20 0.03 -0.05 -0.04 1.87 1.60 2p0iB1 LYS 125 HB3 -0.30 -0.04 0.07 -0.04 1.79 1.49 2p0iB1 LYS 125 HG2 -0.00 -0.06 -0.37 -0.04 1.46 0.98 2p0iB1 LYS 125 HG3 0.02 0.00 -0.06 -0.04 1.46 1.39 2p0iB1 LYS 125 HD2 0.32 -0.04 0.04 -0.04 1.69 1.97 2p0iB1 LYS 125 HD3 0.22 0.16 -0.00 -0.04 1.68 2.01 2p0iB1 LYS 125 HE2 0.09 -0.00 -0.07 -0.04 2.99 2.97 2p0iB1 LYS 125 HE3 0.10 0.00 0.00 -0.04 2.99 3.05 2p0iB1 GLY 126 H -2.55 0.16 0.03 -0.55 8.43 5.52 2p0iB1 GLY 126 HA2 -0.55 0.07 0.26 -0.51 4.01 3.28 2p0iB1 GLY 126 HA3 -0.36 0.10 0.20 -0.51 4.01 3.44 2p0iB1 LEU 127 H -0.19 0.19 0.19 -0.55 8.37 8.01 2p0iB1 LEU 127 HA -0.33 0.02 0.29 -0.75 4.35 3.58 2p0iB1 LEU 127 HB2 -0.08 -0.00 0.14 -0.04 1.64 1.66 2p0iB1 LEU 127 HB3 -0.07 0.09 0.18 -0.04 1.64 1.80 2p0iB1 LEU 127 HG -0.03 0.02 -0.21 -0.04 1.64 1.38 2p0iB1 LEU 127 HD13 -0.07 -0.02 -0.00 -0.04 0.93 0.79 2p0iB1 LEU 127 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.81 2p0iB1 PRO 128 HA 0.12 0.04 0.39 -0.51 4.44 4.48 2p0iB1 PRO 128 HB2 -0.18 0.01 -0.09 -0.04 2.28 1.97 2p0iB1 PRO 128 HB3 0.11 0.04 0.05 -0.04 2.02 2.17 2p0iB1 PRO 128 HG2 -0.17 0.30 0.05 -0.04 2.03 2.16 2p0iB1 PRO 128 HG3 0.19 0.01 0.05 -0.04 2.03 2.25 2p0iB1 PRO 128 HD2 -0.19 0.29 -0.05 -0.04 3.68 3.69 2p0iB1 PRO 128 HD3 -0.07 0.02 0.20 -0.04 3.65 3.75 2p0iB1 ILE 129 H -0.20 0.34 -0.56 -0.55 8.25 7.28 2p0iB1 ILE 129 HA -0.05 0.07 0.53 -0.75 4.18 3.98 2p0iB1 ILE 129 HB -0.09 0.18 -0.12 -0.04 1.89 1.82 2p0iB1 ILE 129 HG12 -0.23 0.07 -0.57 -0.04 1.49 0.73 2p0iB1 ILE 129 HG13 -0.04 0.11 -0.63 -0.04 1.21 0.61 2p0iB1 ILE 129 HG23 0.25 -0.02 -0.23 -0.04 0.93 0.88 2p0iB1 ILE 129 HD13 -0.12 -0.06 -0.18 -0.04 0.88 0.47 2p0iB1 ALA 130 H -0.29 0.40 -0.02 -0.55 8.40 7.95 2p0iB1 ALA 130 HA 0.01 0.04 0.59 -0.75 4.34 4.23 2p0iB1 ALA 130 HB3 -0.53 0.06 0.11 -0.04 1.41 1.01 2p0iB1 VAL 131 H -0.01 0.40 -0.28 -0.55 8.24 7.81 2p0iB1 VAL 131 HA 0.31 -0.01 0.38 -0.75 4.13 4.05 2p0iB1 VAL 131 HB 0.18 0.22 0.07 -0.04 2.12 2.55 2p0iB1 VAL 131 HG13 0.28 -0.03 -0.15 -0.04 0.97 1.03 2p0iB1 VAL 131 HG23 0.04 0.05 0.02 -0.04 0.95 1.02 2p0iB1 ILE 132 H -0.10 0.40 -0.20 -0.55 8.25 7.80 2p0iB1 ILE 132 HA -0.29 0.01 0.33 -0.75 4.18 3.48 2p0iB1 ILE 132 HB -0.05 0.06 0.20 -0.04 1.89 2.06 2p0iB1 ILE 132 HG12 -0.95 -0.01 0.02 -0.04 1.49 0.52 2p0iB1 ILE 132 HG13 -0.60 0.15 0.12 -0.04 1.21 0.84 2p0iB1 ILE 132 HG23 -0.07 0.03 0.02 -0.04 0.93 0.87 2p0iB1 ILE 132 HD13 -0.29 -0.01 0.01 -0.04 0.88 0.55 2p0iB1 SER 133 H 0.07 0.58 -0.30 -0.55 8.46 8.26 2p0iB1 SER 133 HA 0.09 0.06 -0.08 -0.75 4.49 3.80 2p0iB1 SER 133 HB2 0.13 0.17 0.03 -0.04 3.95 4.23 2p0iB1 SER 133 HB3 0.08 0.14 0.07 -0.04 3.93 4.18 2p0iB1 VAL 134 H 0.10 0.50 -0.29 -0.55 8.24 8.01 2p0iB1 VAL 134 HA -0.12 -0.01 0.28 -0.75 4.13 3.53 2p0iB1 VAL 134 HB 0.12 0.13 -0.00 -0.04 2.12 2.33 2p0iB1 VAL 134 HG13 -0.41 -0.05 -0.35 -0.04 0.97 0.13 2p0iB1 VAL 134 HG23 -0.02 0.06 -0.15 -0.04 0.95 0.80 2p0iB1 ILE 135 H 0.07 0.54 -0.17 -0.55 8.25 8.13 2p0iB1 ILE 135 HA 0.05 -0.01 0.42 -0.75 4.18 3.89 2p0iB1 ILE 135 HB -0.02 0.19 0.10 -0.04 1.89 2.12 2p0iB1 ILE 135 HG12 0.10 -0.11 -0.05 -0.04 1.49 1.39 2p0iB1 ILE 135 HG13 0.09 0.31 -0.00 -0.04 1.21 1.57 2p0iB1 ILE 135 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 2p0iB1 ILE 135 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.81 2p0iB1 ASP 136 H 0.06 0.64 -0.20 -0.55 8.40 8.36 2p0iB1 ASP 136 HA 0.11 0.04 0.37 -0.75 4.63 4.39 2p0iB1 ASP 136 HB2 0.16 0.18 0.16 -0.04 2.71 3.17 2p0iB1 ASP 136 HB3 0.13 0.09 0.28 -0.04 2.70 3.16 2p0iB1 LEU 137 H 0.03 0.61 -0.09 -0.55 8.37 8.38 2p0iB1 LEU 137 HA 0.29 -0.04 0.52 -0.75 4.35 4.36 2p0iB1 LEU 137 HB2 -0.28 0.13 0.18 -0.04 1.64 1.62 2p0iB1 LEU 137 HB3 -0.57 -0.06 0.08 -0.04 1.64 1.05 2p0iB1 LEU 137 HG -0.11 0.06 0.14 -0.04 1.64 1.69 2p0iB1 LEU 137 HD13 -0.51 -0.01 -0.06 -0.04 0.93 0.31 2p0iB1 LEU 137 HD23 -0.29 -0.03 0.08 -0.04 0.89 0.60 2p0iB1 ALA 138 H 0.03 0.60 -0.25 -0.55 8.40 8.24 2p0iB1 ALA 138 HA 0.09 0.06 0.17 -0.75 4.34 3.90 2p0iB1 ALA 138 HB3 0.07 0.05 -0.07 -0.04 1.41 1.43 2p0iB1 LEU 139 H 0.08 0.49 -0.25 -0.55 8.37 8.14 2p0iB1 LEU 139 HA -0.01 0.01 0.49 -0.75 4.35 4.09 2p0iB1 LEU 139 HB2 -0.02 0.16 0.18 -0.04 1.64 1.92 2p0iB1 LEU 139 HB3 -0.20 0.03 0.00 -0.04 1.64 1.43 2p0iB1 LEU 139 HG 0.02 0.05 -0.01 -0.04 1.64 1.66 2p0iB1 LEU 139 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2p0iB1 LEU 139 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 2p0iB1 TRP 140 H 0.30 0.40 -0.19 -0.55 7.97 7.93 2p0iB1 TRP 140 HA -0.04 0.06 0.48 -0.75 4.62 4.37 2p0iB1 TRP 140 HB2 0.20 0.12 0.23 -0.04 3.23 3.74 2p0iB1 TRP 140 HB3 -0.17 -0.05 0.01 -0.04 3.23 2.98 2p0iB1 TRP 140 HD1 0.05 0.20 0.02 -0.04 7.22 7.44 2p0iB1 TRP 140 HE1 -0.02 -0.14 -0.01 -0.04 10.20 10.00 2p0iB1 TRP 140 HE3 -0.11 -0.06 0.03 -0.04 7.59 7.42 2p0iB1 TRP 140 HZ2 -0.03 -0.04 -0.04 -0.04 7.44 7.29 2p0iB1 TRP 140 HZ3 -0.05 0.06 -0.07 -0.04 7.13 7.03 2p0iB1 TRP 140 HH2 -0.03 0.09 -0.04 -0.04 7.19 7.17 2p0iB1 ASP 141 H 0.27 0.59 -0.03 -0.55 8.40 8.69 2p0iB1 ASP 141 HA -0.08 -0.15 0.68 -0.75 4.63 4.33 2p0iB1 ASP 141 HB2 0.25 0.17 0.29 -0.04 2.71 3.38 2p0iB1 ASP 141 HB3 0.01 0.09 0.30 -0.04 2.70 3.06 2p0iB1 LEU 142 H 0.03 0.60 -0.07 -0.55 8.37 8.38 2p0iB1 LEU 142 HA -0.00 -0.00 0.37 -0.75 4.35 3.96 2p0iB1 LEU 142 HB2 0.03 0.00 0.19 -0.04 1.64 1.82 2p0iB1 LEU 142 HB3 0.01 0.22 0.18 -0.04 1.64 2.00 2p0iB1 LEU 142 HG 0.05 -0.01 -0.23 -0.04 1.64 1.40 2p0iB1 LEU 142 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 2p0iB1 LEU 142 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 2p0iB1 LEU 143 H -0.02 0.47 -0.19 -0.55 8.37 8.08 2p0iB1 LEU 143 HA 0.14 -0.01 0.32 -0.75 4.35 4.05 2p0iB1 LEU 143 HB2 -0.10 0.06 0.17 -0.04 1.64 1.72 2p0iB1 LEU 143 HB3 -0.09 -0.02 -0.01 -0.04 1.64 1.48 2p0iB1 LEU 143 HG -0.21 0.25 0.02 -0.04 1.64 1.67 2p0iB1 LEU 143 HD13 -0.86 0.03 -0.06 -0.04 0.93 0.01 2p0iB1 LEU 143 HD23 -0.16 -0.05 -0.30 -0.04 0.89 0.34 2p0iB1 GLY 144 H 0.01 0.53 -0.04 -0.55 8.43 8.38 2p0iB1 GLY 144 HA2 0.01 0.07 0.50 -0.51 4.01 4.08 2p0iB1 GLY 144 HA3 -0.04 -0.04 0.45 -0.51 4.01 3.86 2p0iB1 LYS 145 H -0.02 0.54 -0.13 -0.55 8.42 8.25 2p0iB1 LYS 145 HA -0.02 -0.00 0.45 -0.75 4.32 4.00 2p0iB1 LYS 145 HB2 -0.02 0.09 0.12 -0.04 1.87 2.01 2p0iB1 LYS 145 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.63 2p0iB1 LYS 145 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2p0iB1 LYS 145 HG3 -0.05 -0.04 -0.20 -0.04 1.46 1.13 2p0iB1 LYS 145 HD2 -0.09 -0.06 -0.07 -0.04 1.69 1.43 2p0iB1 LYS 145 HD3 -0.02 0.06 0.05 -0.04 1.68 1.73 2p0iB1 LYS 145 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 2p0iB1 LYS 145 HE3 -0.15 -0.08 0.07 -0.04 2.99 2.79 2p0iB1 VAL 146 H -0.01 0.64 -0.04 -0.55 8.24 8.28 2p0iB1 VAL 146 HA -0.10 0.01 0.55 -0.75 4.13 3.84 2p0iB1 VAL 146 HB -0.05 0.11 0.10 -0.04 2.12 2.23 2p0iB1 VAL 146 HG13 -0.71 -0.02 -0.00 -0.04 0.97 0.19 2p0iB1 VAL 146 HG23 -0.10 0.05 0.03 -0.04 0.95 0.89 2p0iB1 ARG 147 H 0.03 0.33 -0.32 -0.55 8.46 7.94 2p0iB1 ARG 147 HA 0.01 0.08 0.54 -0.75 4.34 4.22 2p0iB1 ARG 147 HB2 0.05 0.08 0.11 -0.04 1.90 2.10 2p0iB1 ARG 147 HB3 0.05 -0.04 0.07 -0.04 1.80 1.84 2p0iB1 ARG 147 HG2 0.21 -0.06 -0.08 -0.04 1.67 1.70 2p0iB1 ARG 147 HG3 0.24 0.15 0.04 -0.04 1.67 2.06 2p0iB1 ARG 147 HD2 0.07 0.01 -0.03 -0.04 3.22 3.23 2p0iB1 ARG 147 HD3 0.08 -0.01 0.00 -0.04 3.22 3.25 2p0iB1 ASN 148 H -0.01 0.18 -0.53 -0.55 8.53 7.62 2p0iB1 ASN 148 HA -0.00 -0.02 0.32 -0.75 4.76 4.30 2p0iB1 ASN 148 HB2 -0.01 0.02 -0.03 -0.04 2.88 2.81 2p0iB1 ASN 148 HB3 -0.00 0.09 0.09 -0.04 2.79 2.92 2p0iB1 ASN 148 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2p0iB1 ASN 148 HD22 0.00 0.04 0.06 -0.04 7.74 7.81 2p0iB1 GLU 149 H -0.00 0.61 0.10 -0.55 8.60 8.76 2p0iB1 GLU 149 HA -0.02 0.18 0.77 -0.75 4.29 4.47 2p0iB1 GLU 149 HB2 -0.00 -0.07 -0.15 -0.04 2.09 1.83 2p0iB1 GLU 149 HB3 -0.04 0.04 -0.09 -0.04 1.99 1.86 2p0iB1 GLU 149 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 2p0iB1 GLU 149 HG3 -0.01 0.23 -0.34 -0.04 2.34 2.18 2p0iB1 PRO 150 HA 0.04 0.33 0.88 -0.51 4.44 5.18 2p0iB1 PRO 150 HB2 0.07 -0.26 0.02 -0.04 2.28 2.07 2p0iB1 PRO 150 HB3 0.36 0.41 0.29 -0.04 2.02 3.04 2p0iB1 PRO 150 HG2 -0.06 -0.01 0.03 -0.04 2.03 1.94 2p0iB1 PRO 150 HG3 0.10 0.05 0.02 -0.04 2.03 2.16 2p0iB1 PRO 150 HD2 -0.15 0.03 0.18 -0.04 3.68 3.70 2p0iB1 PRO 150 HD3 -0.02 0.19 0.11 -0.04 3.65 3.89 2p0iB1 VAL 151 H -0.19 0.58 0.23 -0.55 8.24 8.31 2p0iB1 VAL 151 HA -0.06 0.06 0.38 -0.75 4.13 3.77 2p0iB1 VAL 151 HB -0.84 0.04 0.04 -0.04 2.12 1.33 2p0iB1 VAL 151 HG13 -0.36 0.01 -0.17 -0.04 0.97 0.40 2p0iB1 VAL 151 HG23 -0.81 -0.02 -0.10 -0.04 0.95 -0.02 2p0iB1 TYR 152 H 0.70 0.15 -0.17 -0.55 8.29 8.41 2p0iB1 TYR 152 HA 0.04 0.15 0.36 -0.75 4.56 4.35 2p0iB1 TYR 152 HB2 0.01 0.21 0.03 -0.04 3.06 3.27 2p0iB1 TYR 152 HB3 0.06 -0.11 0.10 -0.04 2.98 3.00 2p0iB1 TYR 152 HD2 0.00 0.07 -0.28 -0.04 7.15 6.90 2p0iB1 TYR 152 HE2 -0.00 0.03 -0.20 -0.04 6.85 6.64 2p0iB1 ARG 153 H -0.44 0.30 -0.37 -0.55 8.46 7.40 2p0iB1 ARG 153 HA -0.26 0.04 0.64 -0.75 4.34 4.00 2p0iB1 ARG 153 HB2 -0.24 0.19 0.05 -0.04 1.90 1.86 2p0iB1 ARG 153 HB3 -0.17 -0.01 0.08 -0.04 1.80 1.66 2p0iB1 ARG 153 HG2 -1.08 -0.05 -0.03 -0.04 1.67 0.47 2p0iB1 ARG 153 HG3 -0.29 0.03 0.03 -0.04 1.67 1.40 2p0iB1 ARG 153 HD2 -0.16 0.01 0.04 -0.04 3.22 3.07 2p0iB1 ARG 153 HD3 -0.35 -0.04 -0.04 -0.04 3.22 2.75 2p0iB1 LEU 154 H -0.03 0.46 -0.36 -0.55 8.37 7.90 2p0iB1 LEU 154 HA 0.04 0.14 0.73 -0.75 4.35 4.51 2p0iB1 LEU 154 HB2 0.21 0.11 0.07 -0.04 1.64 1.99 2p0iB1 LEU 154 HB3 0.25 -0.07 0.08 -0.04 1.64 1.86 2p0iB1 LEU 154 HG 0.02 0.14 -0.15 -0.04 1.64 1.61 2p0iB1 LEU 154 HD13 0.13 -0.03 -0.15 -0.04 0.93 0.84 2p0iB1 LEU 154 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 2p0iB1 ILE 155 H -0.01 0.21 -0.19 -0.55 8.25 7.71 2p0iB1 ILE 155 HA 0.02 0.18 0.86 -0.75 4.18 4.49 2p0iB1 ILE 155 HB -0.11 -0.01 0.14 -0.04 1.89 1.87 2p0iB1 ILE 155 HG12 -0.04 0.09 -0.05 -0.04 1.49 1.45 2p0iB1 ILE 155 HG13 -0.00 0.15 -0.09 -0.04 1.21 1.22 2p0iB1 ILE 155 HG23 -0.48 -0.02 -0.15 -0.04 0.93 0.24 2p0iB1 ILE 155 HD13 -0.04 0.01 -0.17 -0.04 0.88 0.64 2p0iB1 GLY 156 H 0.00 0.05 -0.22 -0.55 8.43 7.71 2p0iB1 GLY 156 HA2 -0.00 -0.06 0.20 -0.51 4.01 3.63 2p0iB1 GLY 156 HA3 -0.01 0.27 0.87 -0.51 4.01 4.63 2p0iB1 GLY 157 H 0.01 0.23 0.15 -0.55 8.43 8.27 2p0iB1 GLY 157 HA2 -0.01 -0.08 0.29 -0.51 4.01 3.70 2p0iB1 GLY 157 HA3 0.02 0.08 0.42 -0.51 4.01 4.02 2p0iB1 ALA 158 H 0.11 0.05 0.11 -0.55 8.40 8.12 2p0iB1 ALA 158 HA 0.07 0.29 0.79 -0.75 4.34 4.74 2p0iB1 ALA 158 HB3 0.10 0.03 0.05 -0.04 1.41 1.55 2p0iB1 THR 159 H -0.03 0.72 0.29 -0.55 8.28 8.71 2p0iB1 THR 159 HA -0.02 0.10 0.81 -0.75 4.39 4.53 2p0iB1 THR 159 HB -0.05 -0.07 -0.04 -0.04 4.32 4.11 2p0iB1 THR 159 HG23 -0.05 -0.01 -0.36 -0.04 1.22 0.76 2p0iB1 LYS 160 H -0.05 0.29 0.14 -0.55 8.42 8.25 2p0iB1 LYS 160 HA -0.04 0.13 0.62 -0.75 4.32 4.27 2p0iB1 LYS 160 HB2 -0.04 -0.15 0.14 -0.04 1.87 1.77 2p0iB1 LYS 160 HB3 -0.05 0.14 -0.01 -0.04 1.79 1.82 2p0iB1 LYS 160 HG2 -0.07 0.01 0.02 -0.04 1.46 1.38 2p0iB1 LYS 160 HG3 -0.06 -0.11 -0.28 -0.04 1.46 0.96 2p0iB1 LYS 160 HD2 -0.08 -0.00 -0.08 -0.04 1.69 1.49 2p0iB1 LYS 160 HD3 -0.05 0.04 0.03 -0.04 1.68 1.65 2p0iB1 LYS 160 HE2 -0.09 -0.01 -0.08 -0.04 2.99 2.77 2p0iB1 LYS 160 HE3 -0.07 -0.10 -0.18 -0.04 2.99 2.59 2p0iB1 GLU 161 H -0.03 0.18 0.14 -0.55 8.60 8.35 2p0iB1 GLU 161 HA -0.03 0.13 0.82 -0.75 4.29 4.46 2p0iB1 GLU 161 HB2 -0.01 -0.08 0.14 -0.04 2.09 2.09 2p0iB1 GLU 161 HB3 -0.01 0.04 0.07 -0.04 1.99 2.04 2p0iB1 GLU 161 HG2 -0.03 0.02 0.11 -0.04 2.34 2.41 2p0iB1 GLU 161 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.29 2p0iB1 ARG 162 H -0.03 0.19 -0.07 -0.55 8.46 7.99 2p0iB1 ARG 162 HA 0.04 0.28 0.95 -0.75 4.34 4.85 2p0iB1 ARG 162 HB2 -0.03 -0.10 -0.14 -0.04 1.90 1.59 2p0iB1 ARG 162 HB3 -0.02 0.03 0.06 -0.04 1.80 1.82 2p0iB1 ARG 162 HG2 0.06 0.05 -0.26 -0.04 1.67 1.48 2p0iB1 ARG 162 HG3 0.08 0.01 -0.07 -0.04 1.67 1.64 2p0iB1 ARG 162 HD2 -0.22 -0.05 -0.07 -0.04 3.22 2.83 2p0iB1 ARG 162 HD3 -0.10 -0.02 -0.05 -0.04 3.22 3.01 2p0iB1 LEU 163 H 0.05 0.43 0.14 -0.55 8.37 8.44 2p0iB1 LEU 163 HA -0.03 0.24 0.86 -0.75 4.35 4.66 2p0iB1 LEU 163 HB2 0.02 -0.15 0.06 -0.04 1.64 1.53 2p0iB1 LEU 163 HB3 -0.30 0.05 -0.13 -0.04 1.64 1.22 2p0iB1 LEU 163 HG -0.09 0.09 -0.27 -0.04 1.64 1.33 2p0iB1 LEU 163 HD13 -0.09 -0.01 -0.27 -0.04 0.93 0.51 2p0iB1 LEU 163 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.67 2p0iB1 ASP 164 H 0.07 0.29 0.14 -0.55 8.40 8.36 2p0iB1 ASP 164 HA 0.32 0.16 0.85 -0.75 4.63 5.20 2p0iB1 ASP 164 HB2 0.13 0.04 0.19 -0.04 2.71 3.03 2p0iB1 ASP 164 HB3 0.34 0.07 0.07 -0.04 2.70 3.14 2p0iB1 PHE 165 H 0.57 0.57 0.36 -0.55 8.34 9.29 2p0iB1 PHE 165 HA 0.31 0.26 0.99 -0.75 4.62 5.43 2p0iB1 PHE 165 HB2 0.24 0.12 0.02 -0.04 3.15 3.50 2p0iB1 PHE 165 HB3 0.36 0.02 -0.08 -0.04 3.06 3.32 2p0iB1 PHE 165 HD2 0.13 0.09 -0.37 -0.04 7.28 7.09 2p0iB1 PHE 165 HE2 0.04 -0.07 -0.19 -0.04 7.38 7.11 2p0iB1 PHE 165 HZ -0.93 -0.07 -0.19 -0.04 7.32 6.09 2p0iB1 TYR 166 H 0.08 0.51 0.29 -0.55 8.29 8.62 2p0iB1 TYR 166 HA -0.45 0.18 0.84 -0.75 4.56 4.37 2p0iB1 TYR 166 HB2 -0.90 0.03 -0.13 -0.04 3.06 2.02 2p0iB1 TYR 166 HB3 -1.61 0.02 -0.03 -0.04 2.98 1.32 2p0iB1 TYR 166 HD2 -0.07 0.07 -0.34 -0.04 7.15 6.77 2p0iB1 TYR 166 HE2 0.29 -0.01 -0.31 -0.04 6.85 6.78 2p0iB1 CYS 167 H -0.20 0.63 0.26 -0.55 8.50 8.63 2p0iB1 CYS 167 HA -0.44 0.29 1.06 -0.75 4.58 4.74 2p0iB1 CYS 167 HB2 -1.69 0.04 -0.07 -0.04 2.97 1.21 2p0iB1 CYS 167 HB3 -0.45 0.01 0.11 -0.04 2.97 2.61 2p0iB1 THR 168 H -0.18 0.67 0.47 -0.55 8.28 8.69 2p0iB1 THR 168 HA -0.05 0.23 1.02 -0.75 4.39 4.84 2p0iB1 THR 168 HB 0.02 -0.12 0.14 -0.04 4.32 4.32 2p0iB1 THR 168 HG23 0.20 0.01 -0.11 -0.04 1.22 1.27 2p0iB1 GLY 169 H -0.22 0.91 0.43 -0.55 8.43 9.00 2p0iB1 GLY 169 HA2 -1.33 0.03 0.41 -0.51 4.01 2.61 2p0iB1 GLY 169 HA3 -0.60 0.07 0.58 -0.51 4.01 3.56 2p0iB1 PRO 170 HA -0.28 0.14 0.49 -0.51 4.44 4.27 2p0iB1 PRO 170 HB2 -0.15 0.02 0.11 -0.04 2.28 2.22 2p0iB1 PRO 170 HB3 -0.21 0.04 0.12 -0.04 2.02 1.93 2p0iB1 PRO 170 HG2 -0.53 0.17 -0.00 -0.04 2.03 1.62 2p0iB1 PRO 170 HG3 -0.89 -0.03 0.04 -0.04 2.03 1.12 2p0iB1 PRO 170 HD2 -1.01 0.13 0.27 -0.04 3.68 3.03 2p0iB1 PRO 170 HD3 -3.10 0.10 0.26 -0.04 3.65 0.87 2p0iB1 GLU 171 H -0.39 0.14 -0.33 -0.55 8.60 7.48 2p0iB1 GLU 171 HA -0.15 0.23 0.99 -0.75 4.29 4.61 2p0iB1 GLU 171 HB2 -0.18 0.22 0.12 -0.04 2.09 2.20 2p0iB1 GLU 171 HB3 -0.12 -0.17 0.11 -0.04 1.99 1.76 2p0iB1 GLU 171 HG2 -0.19 -0.01 -0.26 -0.04 2.34 1.84 2p0iB1 GLU 171 HG3 -0.12 0.00 -0.09 -0.04 2.34 2.09 2p0iB1 PRO 172 HA -0.13 0.07 0.49 -0.51 4.44 4.36 2p0iB1 PRO 172 HB2 -0.02 0.13 -0.05 -0.04 2.28 2.30 2p0iB1 PRO 172 HB3 -0.15 0.02 -0.01 -0.04 2.02 1.84 2p0iB1 PRO 172 HG2 -0.14 0.05 0.01 -0.04 2.03 1.90 2p0iB1 PRO 172 HG3 -0.48 0.06 -0.02 -0.04 2.03 1.55 2p0iB1 PRO 172 HD2 -0.23 0.15 0.11 -0.04 3.68 3.67 2p0iB1 PRO 172 HD3 -0.49 0.19 -0.25 -0.04 3.65 3.06 2p0iB1 THR 173 H -0.13 0.09 -0.26 -0.55 8.28 7.44 2p0iB1 THR 173 HA -0.25 0.20 0.64 -0.75 4.39 4.22 2p0iB1 THR 173 HB -0.12 0.03 -0.02 -0.04 4.32 4.18 2p0iB1 THR 173 HG23 -0.10 0.03 -0.08 -0.04 1.22 1.03 2p0iB1 ALA 174 H -0.12 0.11 -0.19 -0.55 8.40 7.66 2p0iB1 ALA 174 HA -0.06 0.05 0.52 -0.75 4.34 4.09 2p0iB1 ALA 174 HB3 -0.07 0.07 0.12 -0.04 1.41 1.48 2p0iB1 ALA 175 H -0.10 0.32 -0.08 -0.55 8.40 8.00 2p0iB1 ALA 175 HA 0.14 -0.02 0.39 -0.75 4.34 4.09 2p0iB1 ALA 175 HB3 -0.04 0.03 0.01 -0.04 1.41 1.36 2p0iB1 LYS 176 H -0.23 0.33 -0.35 -0.55 8.42 7.62 2p0iB1 LYS 176 HA -0.13 0.17 0.33 -0.75 4.32 3.94 2p0iB1 LYS 176 HB2 -1.24 0.08 0.13 -0.04 1.87 0.80 2p0iB1 LYS 176 HB3 -0.40 0.00 0.14 -0.04 1.79 1.49 2p0iB1 LYS 176 HG2 -0.26 -0.04 -0.15 -0.04 1.46 0.97 2p0iB1 LYS 176 HG3 -0.58 0.03 0.01 -0.04 1.46 0.88 2p0iB1 LYS 176 HD2 -0.86 0.03 0.04 -0.04 1.69 0.86 2p0iB1 LYS 176 HD3 -0.40 -0.05 0.05 -0.04 1.68 1.24 2p0iB1 LYS 176 HE2 -0.13 -0.06 -0.03 -0.04 2.99 2.73 2p0iB1 LYS 176 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.84 2p0iB1 ALA 177 H -0.11 0.42 -0.22 -0.55 8.40 7.94 2p0iB1 ALA 177 HA -0.05 -0.03 0.22 -0.75 4.34 3.73 2p0iB1 ALA 177 HB3 -0.05 -0.02 0.14 -0.04 1.41 1.43 2p0iB1 GLY 179 HA2 0.02 -0.05 0.18 -0.51 4.01 3.65 2p0iB1 GLY 179 HA3 -0.07 -0.03 0.20 -0.51 4.01 3.59 2p0iB1 PHE 180 H 0.14 0.40 0.17 -0.55 8.34 8.50 2p0iB1 PHE 180 HA 0.12 0.08 0.75 -0.75 4.62 4.82 2p0iB1 PHE 180 HB2 0.05 0.07 0.03 -0.04 3.15 3.26 2p0iB1 PHE 180 HB3 -0.05 -0.10 0.11 -0.04 3.06 2.99 2p0iB1 PHE 180 HD2 0.03 0.18 -0.11 -0.04 7.28 7.34 2p0iB1 PHE 180 HE2 -0.13 -0.07 -0.13 -0.04 7.38 7.01 2p0iB1 PHE 180 HZ -0.28 -0.11 -0.13 -0.04 7.32 6.76 2p0iB1 TRP 181 H 0.21 0.41 0.36 -0.55 7.97 8.40 2p0iB1 TRP 181 HA 0.11 0.16 0.54 -0.75 4.62 4.67 2p0iB1 TRP 181 HB2 -0.05 -0.03 0.12 -0.04 3.23 3.22 2p0iB1 TRP 181 HB3 0.03 0.01 0.11 -0.04 3.23 3.34 2p0iB1 TRP 181 HD1 0.10 -0.03 -0.15 -0.04 7.22 7.10 2p0iB1 TRP 181 HE1 0.00 0.02 -0.37 -0.04 10.20 9.81 2p0iB1 TRP 181 HE3 -0.28 0.06 -0.20 -0.04 7.59 7.12 2p0iB1 TRP 181 HZ2 -1.81 -0.03 -0.19 -0.04 7.44 5.36 2p0iB1 TRP 181 HZ3 -0.37 -0.00 -0.08 -0.04 7.13 6.64 2p0iB1 TRP 181 HH2 -0.51 -0.01 -0.15 -0.04 7.19 6.47 2p0iB1 GLY 182 H -0.49 0.14 0.04 -0.55 8.43 7.57 2p0iB1 GLY 182 HA2 -1.30 0.30 0.69 -0.51 4.01 3.19 2p0iB1 GLY 182 HA3 -1.21 -0.05 0.26 -0.51 4.01 2.49 2p0iB1 GLY 183 H -0.58 0.75 0.31 -0.55 8.43 8.36 2p0iB1 GLY 183 HA2 -0.18 0.19 1.04 -0.51 4.01 4.56 2p0iB1 GLY 183 HA3 -0.06 -0.01 0.33 -0.51 4.01 3.76 2p0iB1 LYS 184 H -0.15 0.80 0.43 -0.55 8.42 8.94 2p0iB1 LYS 184 HA -0.31 0.15 1.04 -0.75 4.32 4.44 2p0iB1 LYS 184 HB2 -0.12 0.00 -0.15 -0.04 1.87 1.57 2p0iB1 LYS 184 HB3 0.07 -0.11 0.09 -0.04 1.79 1.81 2p0iB1 LYS 184 HG2 0.04 -0.06 -0.25 -0.04 1.46 1.15 2p0iB1 LYS 184 HG3 -0.16 0.16 -0.04 -0.04 1.46 1.38 2p0iB1 LYS 184 HD2 0.26 0.03 -0.22 -0.04 1.69 1.73 2p0iB1 LYS 184 HD3 0.35 0.01 -0.20 -0.04 1.68 1.80 2p0iB1 LYS 184 HE2 0.23 -0.04 -0.12 -0.04 2.99 3.02 2p0iB1 LYS 184 HE3 0.26 -0.04 -0.12 -0.04 2.99 3.04 2p0iB1 VAL 185 H -0.20 0.20 0.24 -0.55 8.24 7.93 2p0iB1 VAL 185 HA -0.15 0.30 0.85 -0.75 4.13 4.38 2p0iB1 VAL 185 HB 0.08 0.10 0.03 -0.04 2.12 2.29 2p0iB1 VAL 185 HG13 -0.68 0.02 -0.06 -0.04 0.97 0.21 2p0iB1 VAL 185 HG23 -0.07 -0.02 0.01 -0.04 0.95 0.83 2p0iB1 PRO 186 HA 0.12 0.14 0.82 -0.51 4.44 5.00 2p0iB1 PRO 186 HB2 0.10 0.12 -0.07 -0.04 2.28 2.39 2p0iB1 PRO 186 HB3 0.23 -0.03 0.04 -0.04 2.02 2.21 2p0iB1 PRO 186 HG2 0.17 0.08 0.05 -0.04 2.03 2.29 2p0iB1 PRO 186 HG3 0.42 -0.01 -0.02 -0.04 2.03 2.37 2p0iB1 PRO 186 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 2p0iB1 PRO 186 HD3 -0.08 0.09 0.03 -0.04 3.65 3.65 2p0iB1 LEU 187 H 0.09 0.68 0.26 -0.55 8.37 8.85 2p0iB1 LEU 187 HA -0.09 0.08 0.60 -0.75 4.35 4.18 2p0iB1 LEU 187 HB2 0.17 0.02 -0.02 -0.04 1.64 1.77 2p0iB1 LEU 187 HB3 0.12 0.03 0.12 -0.04 1.64 1.87 2p0iB1 LEU 187 HG 0.10 -0.10 -0.11 -0.04 1.64 1.49 2p0iB1 LEU 187 HD13 0.30 -0.01 -0.04 -0.04 0.93 1.15 2p0iB1 LEU 187 HD23 0.26 -0.01 -0.08 -0.04 0.89 1.01 2p0iB1 PRO 188 HA -0.40 0.20 0.07 -0.51 4.44 3.80 2p0iB1 PRO 188 HB2 -1.54 -0.07 -0.09 -0.04 2.28 0.53 2p0iB1 PRO 188 HB3 -0.75 0.12 0.07 -0.04 2.02 1.43 2p0iB1 PRO 188 HG2 -0.32 -0.06 0.05 -0.04 2.03 1.66 2p0iB1 PRO 188 HG3 -1.42 0.05 0.11 -0.04 2.03 0.72 2p0iB1 PRO 188 HD2 -0.27 0.01 0.23 -0.04 3.68 3.61 2p0iB1 PRO 188 HD3 -1.22 0.34 0.32 -0.04 3.65 3.05 2p0iB1 PHE 189 H -0.04 0.15 -0.10 -0.55 8.34 7.79 2p0iB1 PHE 189 HA -0.02 0.21 0.81 -0.75 4.62 4.85 2p0iB1 PHE 189 HB2 0.04 0.05 -0.04 -0.04 3.15 3.16 2p0iB1 PHE 189 HB3 0.00 -0.06 -0.02 -0.04 3.06 2.94 2p0iB1 PHE 189 HD2 0.00 0.01 -0.11 -0.04 7.28 7.14 2p0iB1 PHE 189 HE2 0.02 0.03 -0.09 -0.04 7.38 7.29 2p0iB1 PHE 189 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 2p0iB1 CYS 190 H 0.07 0.10 0.10 -0.55 8.50 8.22 2p0iB1 CYS 190 HA -0.16 0.29 0.57 -0.75 4.58 4.52 2p0iB1 CYS 190 HB2 -0.18 0.19 0.07 -0.04 2.97 3.01 2p0iB1 CYS 190 HB3 -0.08 0.04 0.02 -0.04 2.97 2.90 2p0iB1 PRO 191 HA -0.72 0.09 0.43 -0.51 4.44 3.73 2p0iB1 PRO 191 HB2 -0.26 0.06 -0.01 -0.04 2.28 2.03 2p0iB1 PRO 191 HB3 -0.35 -0.06 0.10 -0.04 2.02 1.67 2p0iB1 PRO 191 HG2 -0.30 0.09 0.10 -0.04 2.03 1.88 2p0iB1 PRO 191 HG3 -0.87 -0.03 0.07 -0.04 2.03 1.16 2p0iB1 PRO 191 HD2 -0.29 0.20 0.17 -0.04 3.68 3.72 2p0iB1 PRO 191 HD3 -0.37 0.23 0.08 -0.04 3.65 3.56 2p0iB1 ASP 192 H -0.21 0.17 -0.30 -0.55 8.40 7.51 2p0iB1 ASP 192 HA -0.11 0.12 0.73 -0.75 4.63 4.62 2p0iB1 ASP 192 HB2 -0.19 0.05 0.03 -0.04 2.71 2.56 2p0iB1 ASP 192 HB3 -0.12 0.06 0.11 -0.04 2.70 2.71 2p0iB1 ASP 193 H -0.07 0.38 -0.30 -0.55 8.40 7.86 2p0iB1 ASP 193 HA -0.03 0.16 0.71 -0.75 4.63 4.72 2p0iB1 ASP 193 HB2 0.03 0.19 0.05 -0.04 2.71 2.94 2p0iB1 ASP 193 HB3 -0.07 -0.13 0.11 -0.04 2.70 2.57 2p0iB1 GLY 194 H -0.04 0.31 -0.48 -0.55 8.43 7.68 2p0iB1 GLY 194 HA2 -0.06 0.15 0.26 -0.51 4.01 3.85 2p0iB1 GLY 194 HA3 -0.00 0.02 0.23 -0.51 4.01 3.75 2p0iB1 HIS 195 H 0.11 0.18 0.18 -0.55 8.41 8.34 2p0iB1 HIS 195 HA 0.04 0.11 0.43 -0.75 4.63 4.45 2p0iB1 HIS 195 HB2 0.00 0.01 0.12 -0.04 3.26 3.36 2p0iB1 HIS 195 HB3 0.00 0.05 0.06 -0.04 3.20 3.26 2p0iB1 HIS 195 HD2 0.01 0.00 0.06 -0.04 6.97 7.00 2p0iB1 HIS 195 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 2p0iB1 GLU 196 H 0.06 0.13 -0.02 -0.55 8.60 8.23 2p0iB1 GLU 196 HA 0.00 0.07 0.57 -0.75 4.29 4.18 2p0iB1 GLU 196 HB2 -0.01 0.03 0.15 -0.04 2.09 2.21 2p0iB1 GLU 196 HB3 -0.08 0.08 -0.03 -0.04 1.99 1.91 2p0iB1 GLU 196 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2p0iB1 GLU 196 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 2p0iB1 GLY 197 H -0.04 0.47 -0.36 -0.55 8.43 7.95 2p0iB1 GLY 197 HA2 -0.37 0.04 0.29 -0.51 4.01 3.46 2p0iB1 GLY 197 HA3 -0.03 0.10 0.06 -0.51 4.01 3.63 2p0iB1 LEU 198 H 0.08 0.33 -0.35 -0.55 8.37 7.89 2p0iB1 LEU 198 HA 0.16 0.08 0.34 -0.75 4.35 4.18 2p0iB1 LEU 198 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 2p0iB1 LEU 198 HB3 0.02 0.07 0.07 -0.04 1.64 1.76 2p0iB1 LEU 198 HG -0.16 -0.01 -0.00 -0.04 1.64 1.43 2p0iB1 LEU 198 HD13 -0.58 -0.01 -0.10 -0.04 0.93 0.20 2p0iB1 LEU 198 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 2p0iB1 ARG 199 H 0.04 0.52 -0.14 -0.55 8.46 8.33 2p0iB1 ARG 199 HA 0.05 0.00 0.49 -0.75 4.34 4.12 2p0iB1 ARG 199 HB2 0.01 0.00 0.23 -0.04 1.90 2.10 2p0iB1 ARG 199 HB3 0.02 0.00 0.04 -0.04 1.80 1.82 2p0iB1 ARG 199 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 2p0iB1 ARG 199 HG3 0.05 0.12 0.10 -0.04 1.67 1.89 2p0iB1 ARG 199 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2p0iB1 ARG 199 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 2p0iB1 LYS 200 H -0.02 0.58 -0.21 -0.55 8.42 8.22 2p0iB1 LYS 200 HA 0.07 0.02 0.46 -0.75 4.32 4.12 2p0iB1 LYS 200 HB2 -0.36 0.08 0.12 -0.04 1.87 1.67 2p0iB1 LYS 200 HB3 -0.04 0.00 -0.02 -0.04 1.79 1.69 2p0iB1 LYS 200 HG2 -0.07 -0.01 0.00 -0.04 1.46 1.35 2p0iB1 LYS 200 HG3 -0.07 -0.05 -0.02 -0.04 1.46 1.28 2p0iB1 LYS 200 HD2 -0.17 -0.06 -0.08 -0.04 1.69 1.34 2p0iB1 LYS 200 HD3 -0.41 0.03 -0.26 -0.04 1.68 1.01 2p0iB1 LYS 200 HE2 -0.59 0.03 -0.05 -0.04 2.99 2.34 2p0iB1 LYS 200 HE3 -0.19 -0.01 -0.05 -0.04 2.99 2.70 2p0iB1 ASN 201 H 0.19 0.56 -0.13 -0.55 8.53 8.60 2p0iB1 ASN 201 HA 0.29 0.03 0.60 -0.75 4.76 4.93 2p0iB1 ASN 201 HB2 0.23 0.08 0.21 -0.04 2.88 3.36 2p0iB1 ASN 201 HB3 0.26 0.00 -0.04 -0.04 2.79 2.98 2p0iB1 ASN 201 HD21 0.29 0.51 -0.02 -0.04 7.03 7.77 2p0iB1 ASN 201 HD22 0.42 -0.09 -0.13 -0.04 7.74 7.90 2p0iB1 VAL 202 H 0.15 0.61 -0.01 -0.55 8.24 8.44 2p0iB1 VAL 202 HA 0.17 0.05 0.47 -0.75 4.13 4.07 2p0iB1 VAL 202 HB 0.09 0.09 0.18 -0.04 2.12 2.44 2p0iB1 VAL 202 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 2p0iB1 VAL 202 HG23 0.08 0.05 0.01 -0.04 0.95 1.06 2p0iB1 GLU 203 H 0.13 0.42 -0.25 -0.55 8.60 8.35 2p0iB1 GLU 203 HA 0.06 -0.00 0.40 -0.75 4.29 3.99 2p0iB1 GLU 203 HB2 0.11 0.09 0.20 -0.04 2.09 2.45 2p0iB1 GLU 203 HB3 0.08 -0.02 -0.02 -0.04 1.99 1.98 2p0iB1 GLU 203 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 2p0iB1 GLU 203 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 2p0iB1 PHE 204 H 0.30 0.56 -0.08 -0.55 8.34 8.57 2p0iB1 PHE 204 HA -0.04 -0.01 0.53 -0.75 4.62 4.34 2p0iB1 PHE 204 HB2 0.13 0.02 0.21 -0.04 3.15 3.47 2p0iB1 PHE 204 HB3 0.12 0.16 0.27 -0.04 3.06 3.57 2p0iB1 PHE 204 HD2 0.07 -0.03 -0.03 -0.04 7.28 7.26 2p0iB1 PHE 204 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.36 2p0iB1 PHE 204 HZ 0.12 0.00 0.08 -0.04 7.32 7.48 2p0iB1 LEU 205 H 0.26 0.49 -0.18 -0.55 8.37 8.38 2p0iB1 LEU 205 HA 0.06 0.08 0.54 -0.75 4.35 4.28 2p0iB1 LEU 205 HB2 0.15 0.05 0.11 -0.04 1.64 1.91 2p0iB1 LEU 205 HB3 0.05 0.01 0.03 -0.04 1.64 1.69 2p0iB1 LEU 205 HG 0.38 0.16 0.08 -0.04 1.64 2.21 2p0iB1 LEU 205 HD13 0.23 -0.02 -0.09 -0.04 0.93 1.01 2p0iB1 LEU 205 HD23 0.20 0.00 -0.08 -0.04 0.89 0.97 2p0iB1 ARG 206 H 0.05 0.64 0.02 -0.55 8.46 8.62 2p0iB1 ARG 206 HA 0.00 0.00 0.52 -0.75 4.34 4.11 2p0iB1 ARG 206 HB2 0.03 0.00 0.13 -0.04 1.90 2.03 2p0iB1 ARG 206 HB3 0.01 0.00 0.13 -0.04 1.80 1.89 2p0iB1 ARG 206 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 2p0iB1 ARG 206 HG3 0.01 -0.01 0.02 -0.04 1.67 1.66 2p0iB1 ARG 206 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2p0iB1 ARG 206 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 2p0iB1 LYS 207 H -0.11 0.50 -0.26 -0.55 8.42 8.00 2p0iB1 LYS 207 HA -0.11 -0.01 0.36 -0.75 4.32 3.80 2p0iB1 LYS 207 HB2 -0.14 -0.05 0.13 -0.04 1.87 1.76 2p0iB1 LYS 207 HB3 -0.31 0.22 0.23 -0.04 1.79 1.88 2p0iB1 LYS 207 HG2 -0.61 0.07 -0.16 -0.04 1.46 0.73 2p0iB1 LYS 207 HG3 -0.22 -0.07 -0.02 -0.04 1.46 1.10 2p0iB1 LYS 207 HD2 -0.19 -0.04 0.01 -0.04 1.69 1.44 2p0iB1 LYS 207 HD3 -0.14 -0.05 0.03 -0.04 1.68 1.48 2p0iB1 LYS 207 HE2 -0.42 0.09 0.11 -0.04 2.99 2.73 2p0iB1 LYS 207 HE3 -0.48 0.03 0.05 -0.04 2.99 2.56 2p0iB1 HIS 208 H -0.29 0.37 -0.17 -0.55 8.41 7.78 2p0iB1 HIS 208 HA -0.17 -0.00 0.57 -0.75 4.63 4.27 2p0iB1 HIS 208 HB2 -0.23 0.11 0.19 -0.04 3.26 3.30 2p0iB1 HIS 208 HB3 -0.17 0.01 0.00 -0.04 3.20 3.00 2p0iB1 HIS 208 HD2 -0.75 -0.01 -0.03 -0.04 6.97 6.13 2p0iB1 HIS 208 HE1 -0.29 0.19 0.16 -0.04 7.75 7.77 2p0iB1 ARG 209 H -0.01 0.49 -0.07 -0.55 8.46 8.31 2p0iB1 ARG 209 HA -0.00 0.16 0.51 -0.75 4.34 4.25 2p0iB1 ARG 209 HB2 -0.02 0.06 0.12 -0.04 1.90 2.03 2p0iB1 ARG 209 HB3 -0.01 -0.05 0.19 -0.04 1.80 1.90 2p0iB1 ARG 209 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 2p0iB1 ARG 209 HG3 -0.00 -0.10 -0.20 -0.04 1.67 1.32 2p0iB1 ARG 209 HD2 0.00 -0.13 -0.11 -0.04 3.22 2.94 2p0iB1 ARG 209 HD3 0.00 0.09 0.03 -0.04 3.22 3.30 2p0iB1 GLU 210 H -0.04 0.42 -0.23 -0.55 8.60 8.21 2p0iB1 GLU 210 HA -0.02 0.04 0.32 -0.75 4.29 3.88 2p0iB1 GLU 210 HB2 -0.04 0.07 0.14 -0.04 2.09 2.21 2p0iB1 GLU 210 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 2p0iB1 GLU 210 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.21 2p0iB1 GLU 210 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.33 2p0iB1 ALA 211 H -0.05 0.43 -0.11 -0.55 8.40 8.12 2p0iB1 ALA 211 HA -0.05 -0.01 0.48 -0.75 4.34 4.01 2p0iB1 ALA 211 HB3 -0.06 -0.01 0.12 -0.04 1.41 1.43 2p0iB1 VAL 212 H -0.03 0.41 -0.23 -0.55 8.24 7.85 2p0iB1 VAL 212 HA -0.12 0.09 0.69 -0.75 4.13 4.03 2p0iB1 VAL 212 HB -0.22 -0.04 0.05 -0.04 2.12 1.88 2p0iB1 VAL 212 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 2p0iB1 VAL 212 HG23 0.12 0.08 -0.07 -0.04 0.95 1.04 2p0iB1 GLY 213 H -0.01 0.23 -0.27 -0.55 8.43 7.84 2p0iB1 GLY 213 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 2p0iB1 GLY 213 HA3 0.00 0.04 0.61 -0.51 4.01 4.14 2p0iB1 PRO 214 HA 0.01 0.17 0.17 -0.51 4.44 4.28 2p0iB1 PRO 214 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2p0iB1 PRO 214 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2p0iB1 PRO 214 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 2p0iB1 PRO 214 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 2p0iB1 PRO 214 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2p0iB1 PRO 214 HD3 0.00 0.09 0.22 -0.04 3.65 3.92 2p0iB1 ASP 215 H 0.05 0.05 -0.33 -0.55 8.40 7.62 2p0iB1 ASP 215 HA 0.02 0.19 0.63 -0.75 4.63 4.73 2p0iB1 ASP 215 HB2 0.05 -0.02 0.02 -0.04 2.71 2.71 2p0iB1 ASP 215 HB3 0.05 0.02 0.01 -0.04 2.70 2.73 2p0iB1 PHE 216 H 0.17 0.09 -0.13 -0.55 8.34 7.91 2p0iB1 PHE 216 HA 0.00 0.16 0.67 -0.75 4.62 4.70 2p0iB1 PHE 216 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.13 2p0iB1 PHE 216 HB3 -0.05 0.01 0.01 -0.04 3.06 2.99 2p0iB1 PHE 216 HD2 -0.05 -0.07 -0.12 -0.04 7.28 7.00 2p0iB1 PHE 216 HE2 -0.07 0.05 -0.14 -0.04 7.38 7.18 2p0iB1 PHE 216 HZ -0.07 -0.06 -0.48 -0.04 7.32 6.67 2p0iB1 PRO 217 HA -0.24 0.07 0.47 -0.51 4.44 4.23 2p0iB1 PRO 217 HB2 -0.49 -0.14 0.17 -0.04 2.28 1.79 2p0iB1 PRO 217 HB3 -0.15 -0.01 0.10 -0.04 2.02 1.91 2p0iB1 PRO 217 HG2 0.21 0.05 0.14 -0.04 2.03 2.38 2p0iB1 PRO 217 HG3 -0.03 0.04 0.14 -0.04 2.03 2.14 2p0iB1 PRO 217 HD2 -0.75 0.32 0.40 -0.04 3.68 3.60 2p0iB1 PRO 217 HD3 -0.12 0.25 0.45 -0.04 3.65 4.18 2p0iB1 ILE 218 H -0.27 0.27 0.24 -0.55 8.25 7.94 2p0iB1 ILE 218 HA -0.41 0.45 0.88 -0.75 4.18 4.36 2p0iB1 ILE 218 HB -0.23 -0.02 0.14 -0.04 1.89 1.75 2p0iB1 ILE 218 HG12 -0.07 -0.06 -0.07 -0.04 1.49 1.25 2p0iB1 ILE 218 HG13 -0.08 0.14 -0.36 -0.04 1.21 0.87 2p0iB1 ILE 218 HG23 -0.27 -0.01 0.09 -0.04 0.93 0.70 2p0iB1 ILE 218 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 2p0iB1 VAL 220 HA -0.17 0.04 0.38 -0.75 4.13 3.63 2p0iB1 VAL 220 HB -0.69 -0.07 0.15 -0.04 2.12 1.47 2p0iB1 VAL 220 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.76 2p0iB1 VAL 220 HG23 -0.67 0.00 -0.12 -0.04 0.95 0.13 2p0iB1 ASP 221 H 0.05 0.55 0.20 -0.55 8.40 8.64 2p0iB1 ASP 221 HA 0.24 0.06 0.88 -0.75 4.63 5.05 2p0iB1 ASP 221 HB2 0.18 0.01 -0.02 -0.04 2.71 2.84 2p0iB1 ASP 221 HB3 0.18 -0.01 0.07 -0.04 2.70 2.89 2p0iB1 CYS 222 H 0.28 0.66 0.26 -0.55 8.50 9.15 2p0iB1 CYS 222 HA 0.21 0.13 0.78 -0.75 4.58 4.95 2p0iB1 CYS 222 HB2 0.28 0.09 -0.26 -0.04 2.97 3.04 2p0iB1 CYS 222 HB3 0.22 -0.04 0.08 -0.04 2.97 3.19 2p0iB1 TYR 223 H 0.31 -0.06 -0.09 -0.55 8.29 7.89 2p0iB1 TYR 223 HA 0.15 -0.10 0.23 -0.75 4.56 4.09 2p0iB1 TYR 223 HB2 0.13 -0.06 -0.12 -0.04 3.06 2.98 2p0iB1 TYR 223 HB3 0.09 0.41 -0.07 -0.04 2.98 3.36 2p0iB1 TYR 223 HD2 0.14 -0.00 0.08 -0.04 7.15 7.33 2p0iB1 TYR 223 HE2 0.30 -0.05 0.03 -0.04 6.85 7.08 2p0iB1 SER 225 HA -0.11 -0.17 0.31 -0.75 4.49 3.77 2p0iB1 SER 225 HB2 -0.07 -0.16 -0.25 -0.04 3.95 3.42 2p0iB1 SER 225 HB3 0.01 0.06 -0.72 -0.04 3.93 3.24 2p0iB1 LEU 226 H -0.00 0.57 0.24 -0.55 8.37 8.63 2p0iB1 LEU 226 HA -0.14 0.04 0.59 -0.75 4.35 4.09 2p0iB1 LEU 226 HB2 0.06 0.11 0.12 -0.04 1.64 1.89 2p0iB1 LEU 226 HB3 0.09 -0.29 0.16 -0.04 1.64 1.56 2p0iB1 LEU 226 HG 0.11 0.22 0.07 -0.04 1.64 2.00 2p0iB1 LEU 226 HD13 0.27 -0.03 -0.04 -0.04 0.93 1.09 2p0iB1 LEU 226 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 2p0iB1 ASN 227 H 0.00 0.05 0.20 -0.55 8.53 8.24 2p0iB1 ASN 227 HA -0.08 0.22 0.69 -0.75 4.76 4.83 2p0iB1 ASN 227 HB2 -0.05 -0.10 0.20 -0.04 2.88 2.88 2p0iB1 ASN 227 HB3 -0.07 0.18 0.02 -0.04 2.79 2.88 2p0iB1 ASN 227 HD21 -0.05 0.02 0.01 -0.04 7.03 6.97 2p0iB1 ASN 227 HD22 -0.10 0.14 -0.04 -0.04 7.74 7.70 2p0iB1 VAL 228 H -0.08 0.18 0.15 -0.55 8.24 7.94 2p0iB1 VAL 228 HA -0.14 0.17 0.35 -0.75 4.13 3.75 2p0iB1 VAL 228 HB -0.08 -0.04 0.16 -0.04 2.12 2.12 2p0iB1 VAL 228 HG13 -0.11 0.03 -0.12 -0.04 0.97 0.74 2p0iB1 VAL 228 HG23 -0.17 0.02 0.03 -0.04 0.95 0.79 2p0iB1 SER 229 H -0.03 0.08 0.01 -0.55 8.46 7.97 2p0iB1 SER 229 HA -0.03 0.15 0.33 -0.75 4.49 4.19 2p0iB1 SER 229 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 2p0iB1 SER 229 HB3 -0.00 0.07 -0.02 -0.04 3.93 3.93 2p0iB1 TYR 230 H 0.09 0.02 -0.24 -0.55 8.29 7.61 2p0iB1 TYR 230 HA -0.05 0.09 0.46 -0.75 4.56 4.31 2p0iB1 TYR 230 HB2 -0.07 -0.01 0.08 -0.04 3.06 3.02 2p0iB1 TYR 230 HB3 -0.05 -0.07 0.09 -0.04 2.98 2.91 2p0iB1 TYR 230 HD2 -0.06 0.02 -0.14 -0.04 7.15 6.93 2p0iB1 TYR 230 HE2 -0.01 0.09 -0.12 -0.04 6.85 6.76 2p0iB1 THR 231 H 0.07 0.41 -0.15 -0.55 8.28 8.06 2p0iB1 THR 231 HA -0.03 0.05 0.40 -0.75 4.39 4.05 2p0iB1 THR 231 HB -0.09 0.08 0.12 -0.04 4.32 4.39 2p0iB1 THR 231 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.01 2p0iB1 ILE 232 H -0.05 0.50 -0.12 -0.55 8.25 8.03 2p0iB1 ILE 232 HA 0.14 0.08 0.42 -0.75 4.18 4.07 2p0iB1 ILE 232 HB -0.03 0.02 0.14 -0.04 1.89 1.98 2p0iB1 ILE 232 HG12 -0.02 0.06 0.06 -0.04 1.49 1.55 2p0iB1 ILE 232 HG13 -0.06 0.09 0.07 -0.04 1.21 1.26 2p0iB1 ILE 232 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.74 2p0iB1 ILE 232 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.62 2p0iB1 GLU 233 H -0.10 0.39 -0.23 -0.55 8.60 8.12 2p0iB1 GLU 233 HA -0.03 0.05 0.47 -0.75 4.29 4.03 2p0iB1 GLU 233 HB2 -0.09 0.11 0.15 -0.04 2.09 2.21 2p0iB1 GLU 233 HB3 -0.26 0.01 0.09 -0.04 1.99 1.79 2p0iB1 GLU 233 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 2p0iB1 GLU 233 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 2p0iB1 LEU 234 H -0.32 0.72 0.02 -0.55 8.37 8.25 2p0iB1 LEU 234 HA -0.16 -0.02 0.43 -0.75 4.35 3.84 2p0iB1 LEU 234 HB2 -0.44 -0.07 0.06 -0.04 1.64 1.15 2p0iB1 LEU 234 HB3 -0.27 0.10 0.15 -0.04 1.64 1.57 2p0iB1 LEU 234 HG -0.13 0.06 -0.30 -0.04 1.64 1.22 2p0iB1 LEU 234 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 2p0iB1 LEU 234 HD23 0.31 -0.00 -0.09 -0.04 0.89 1.07 2p0iB1 VAL 235 H -0.36 0.63 -0.14 -0.55 8.24 7.83 2p0iB1 VAL 235 HA -0.53 0.03 0.31 -0.75 4.13 3.19 2p0iB1 VAL 235 HB -0.63 0.07 0.08 -0.04 2.12 1.59 2p0iB1 VAL 235 HG13 -0.61 0.00 -0.14 -0.04 0.97 0.18 2p0iB1 VAL 235 HG23 -1.39 0.01 -0.02 -0.04 0.95 -0.49 2p0iB1 LYS 236 H -0.06 0.43 -0.25 -0.55 8.42 7.98 2p0iB1 LYS 236 HA 0.12 0.03 0.41 -0.75 4.32 4.12 2p0iB1 LYS 236 HB2 0.16 0.13 0.17 -0.04 1.87 2.29 2p0iB1 LYS 236 HB3 0.03 0.13 0.15 -0.04 1.79 2.06 2p0iB1 LYS 236 HG2 0.05 -0.05 -0.12 -0.04 1.46 1.31 2p0iB1 LYS 236 HG3 0.10 -0.00 0.06 -0.04 1.46 1.58 2p0iB1 LYS 236 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2p0iB1 LYS 236 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2p0iB1 LYS 236 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.93 2p0iB1 LYS 236 HE3 0.03 0.03 0.01 -0.04 2.99 3.03 2p0iB1 ALA 237 H -0.02 0.40 -0.32 -0.55 8.40 7.91 2p0iB1 ALA 237 HA 0.03 0.00 0.32 -0.75 4.34 3.95 2p0iB1 ALA 237 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 2p0iB1 CYS 238 H 0.06 0.42 -0.40 -0.55 8.50 8.03 2p0iB1 CYS 238 HA 0.11 0.10 0.76 -0.75 4.58 4.79 2p0iB1 CYS 238 HB2 0.39 0.13 0.05 -0.04 2.97 3.50 2p0iB1 CYS 238 HB3 0.27 -0.07 0.14 -0.04 2.97 3.27 2p0iB1 LEU 239 H 0.07 0.35 -0.30 -0.55 8.37 7.95 2p0iB1 LEU 239 HA 0.10 0.12 0.19 -0.75 4.35 4.01 2p0iB1 LEU 239 HB2 0.06 0.06 0.14 -0.04 1.64 1.86 2p0iB1 LEU 239 HB3 0.07 -0.04 0.03 -0.04 1.64 1.65 2p0iB1 LEU 239 HG 0.03 0.22 0.09 -0.04 1.64 1.95 2p0iB1 LEU 239 HD13 0.13 -0.00 0.06 -0.04 0.93 1.07 2p0iB1 LEU 239 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 2p0iB1 ASP 240 H 0.06 0.11 -0.22 -0.55 8.40 7.80 2p0iB1 ASP 240 HA 0.04 0.00 0.59 -0.75 4.63 4.51 2p0iB1 ASP 240 HB2 0.04 0.00 0.04 -0.04 2.71 2.75 2p0iB1 ASP 240 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 2p0iB1 LEU 241 H 0.07 0.41 -0.38 -0.55 8.37 7.92 2p0iB1 LEU 241 HA 0.02 0.14 0.53 -0.75 4.35 4.28 2p0iB1 LEU 241 HB2 0.06 0.13 0.02 -0.04 1.64 1.81 2p0iB1 LEU 241 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 2p0iB1 LEU 241 HG 0.07 -0.10 -0.03 -0.04 1.64 1.54 2p0iB1 LEU 241 HD13 0.08 0.01 -0.11 -0.04 0.93 0.86 2p0iB1 LEU 241 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 2p0iB1 ASN 242 H 0.05 0.14 -0.39 -0.55 8.53 7.77 2p0iB1 ASN 242 HA 0.04 0.04 0.28 -0.75 4.76 4.37 2p0iB1 ASN 242 HB2 0.00 0.07 -0.24 -0.04 2.88 2.68 2p0iB1 ASN 242 HB3 -0.00 0.02 0.14 -0.04 2.79 2.91 2p0iB1 ASN 242 HD21 0.03 -0.08 0.02 -0.04 7.03 6.95 2p0iB1 ASN 242 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2p0iB1 ILE 243 H 0.03 -0.01 -0.18 -0.55 8.25 7.54 2p0iB1 ILE 243 HA -0.24 0.11 0.57 -0.75 4.18 3.87 2p0iB1 ILE 243 HB -0.06 -0.07 0.01 -0.04 1.89 1.73 2p0iB1 ILE 243 HG12 -0.00 -0.04 -0.08 -0.04 1.49 1.33 2p0iB1 ILE 243 HG13 -0.36 -0.07 -0.05 -0.04 1.21 0.69 2p0iB1 ILE 243 HG23 -1.18 -0.02 -0.11 -0.04 0.93 -0.42 2p0iB1 ILE 243 HD13 -0.24 0.02 -0.08 -0.04 0.88 0.54 2p0iB1 ASN 244 H -0.34 0.76 0.31 -0.55 8.53 8.72 2p0iB1 ASN 244 HA -0.06 0.07 0.47 -0.75 4.76 4.49 2p0iB1 ASN 244 HB2 -0.26 -0.03 0.17 -0.04 2.88 2.72 2p0iB1 ASN 244 HB3 -0.55 -0.07 0.08 -0.04 2.79 2.21 2p0iB1 ASN 244 HD21 0.24 -0.02 -0.11 -0.04 7.03 7.10 2p0iB1 ASN 244 HD22 -0.46 -0.05 -0.14 -0.04 7.74 7.05 2p0iB1 TRP 245 H -0.57 0.24 0.01 -0.55 7.97 7.10 2p0iB1 TRP 245 HA -0.11 0.19 0.10 -0.75 4.62 4.05 2p0iB1 TRP 245 HB2 -0.02 -0.06 -0.15 -0.04 3.23 2.96 2p0iB1 TRP 245 HB3 -0.04 0.11 -0.11 -0.04 3.23 3.16 2p0iB1 TRP 245 HD1 0.00 -0.04 -0.82 -0.04 7.22 6.32 2p0iB1 TRP 245 HE1 -0.01 -0.09 -0.30 -0.04 10.20 9.76 2p0iB1 TRP 245 HE3 0.02 0.09 -0.30 -0.04 7.59 7.36 2p0iB1 TRP 245 HZ2 -0.36 -0.06 -0.25 -0.04 7.44 6.73 2p0iB1 TRP 245 HZ3 0.20 0.04 -0.19 -0.04 7.13 7.13 2p0iB1 TRP 245 HH2 -0.18 -0.01 -0.24 -0.04 7.19 6.73 2p0iB1 TRP 246 H 0.39 0.46 0.22 -0.55 7.97 8.49 2p0iB1 TRP 246 HA 0.17 0.33 0.90 -0.75 4.62 5.27 2p0iB1 TRP 246 HB2 -0.09 -0.00 0.17 -0.04 3.23 3.27 2p0iB1 TRP 246 HB3 0.24 -0.08 -0.01 -0.04 3.23 3.33 2p0iB1 TRP 246 HD1 -0.39 0.14 -0.12 -0.04 7.22 6.81 2p0iB1 TRP 246 HE1 -0.11 0.04 -0.12 -0.04 10.20 9.97 2p0iB1 TRP 246 HE3 0.15 -0.01 -0.06 -0.04 7.59 7.62 2p0iB1 TRP 246 HZ2 -0.01 0.02 -0.08 -0.04 7.44 7.33 2p0iB1 TRP 246 HZ3 0.11 -0.05 -0.11 -0.04 7.13 7.04 2p0iB1 TRP 246 HH2 0.05 -0.03 -0.14 -0.04 7.19 7.03 2p0iB1 GLU 247 H 0.41 0.81 0.34 -0.55 8.60 9.60 2p0iB1 GLU 247 HA 0.33 0.08 0.65 -0.75 4.29 4.60 2p0iB1 GLU 247 HB2 0.64 0.07 -0.22 -0.04 2.09 2.54 2p0iB1 GLU 247 HB3 0.36 0.08 0.09 -0.04 1.99 2.47 2p0iB1 GLU 247 HG2 0.30 -0.11 -0.23 -0.04 2.34 2.26 2p0iB1 GLU 247 HG3 0.25 -0.06 -0.17 -0.04 2.34 2.32 2p0iB1 GLU 248 H 0.27 0.67 0.32 -0.55 8.60 9.32 2p0iB1 GLU 248 HA 0.28 0.00 0.43 -0.75 4.29 4.25 2p0iB1 GLU 248 HB2 0.25 -0.03 -0.33 -0.04 2.09 1.94 2p0iB1 GLU 248 HB3 0.19 0.03 0.17 -0.04 1.99 2.34 2p0iB1 GLU 248 HG2 0.18 0.04 0.11 -0.04 2.34 2.63 2p0iB1 GLU 248 HG3 0.17 -0.10 0.04 -0.04 2.34 2.41 2p0iB1 CYS 249 H 0.47 0.13 -0.08 -0.55 8.50 8.48 2p0iB1 CYS 249 HA 0.24 0.13 0.32 -0.75 4.58 4.52 2p0iB1 CYS 249 HB2 0.26 -0.03 -0.01 -0.04 2.97 3.15 2p0iB1 CYS 249 HB3 0.12 -0.06 -0.08 -0.04 2.97 2.91 2p0iB1 LEU 250 H 0.20 0.00 -0.22 -0.55 8.37 7.80 2p0iB1 LEU 250 HA -0.06 0.24 0.61 -0.75 4.35 4.38 2p0iB1 LEU 250 HB2 -0.16 0.00 -0.14 -0.04 1.64 1.31 2p0iB1 LEU 250 HB3 -0.16 -0.00 0.00 -0.04 1.64 1.44 2p0iB1 LEU 250 HG -0.68 -0.06 -0.22 -0.04 1.64 0.64 2p0iB1 LEU 250 HD13 -0.76 0.01 -0.12 -0.04 0.93 0.01 2p0iB1 LEU 250 HD23 -0.20 0.02 -0.46 -0.04 0.89 0.21 2p0iB1 SER 251 H -0.05 0.16 0.09 -0.55 8.46 8.11 2p0iB1 SER 251 HA -0.04 0.21 0.56 -0.75 4.49 4.47 2p0iB1 SER 251 HB2 -0.06 0.15 0.13 -0.04 3.95 4.13 2p0iB1 SER 251 HB3 -0.04 -0.08 0.10 -0.04 3.93 3.87 2p0iB1 PRO 252 HA 0.07 0.07 0.40 -0.51 4.44 4.47 2p0iB1 PRO 252 HB2 0.08 0.08 -0.03 -0.04 2.28 2.37 2p0iB1 PRO 252 HB3 0.06 0.00 -0.00 -0.04 2.02 2.04 2p0iB1 PRO 252 HG2 0.08 0.10 0.08 -0.04 2.03 2.25 2p0iB1 PRO 252 HG3 0.10 -0.04 0.04 -0.04 2.03 2.08 2p0iB1 PRO 252 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 2p0iB1 PRO 252 HD3 -0.03 0.25 0.22 -0.04 3.65 4.05 2p0iB1 ASP 253 H 0.01 0.06 -0.45 -0.55 8.40 7.48 2p0iB1 ASP 253 HA 0.02 0.16 0.61 -0.75 4.63 4.67 2p0iB1 ASP 253 HB2 -0.01 -0.03 -0.01 -0.04 2.71 2.63 2p0iB1 ASP 253 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 2p0iB1 ASP 254 H 0.01 0.56 -0.45 -0.55 8.40 7.97 2p0iB1 ASP 254 HA -0.01 0.18 0.86 -0.75 4.63 4.91 2p0iB1 ASP 254 HB2 -0.04 0.03 -0.10 -0.04 2.71 2.55 2p0iB1 ASP 254 HB3 -0.07 0.04 0.13 -0.04 2.70 2.76 2p0iB1 THR 255 H 0.05 0.30 -0.23 -0.55 8.28 7.85 2p0iB1 THR 255 HA 0.31 0.10 0.54 -0.75 4.39 4.59 2p0iB1 THR 255 HB 0.07 0.03 -0.00 -0.04 4.32 4.38 2p0iB1 THR 255 HG23 0.12 0.02 -0.12 -0.04 1.22 1.20 2p0iB1 ASP 256 H 0.03 0.13 -0.13 -0.55 8.40 7.88 2p0iB1 ASP 256 HA 0.04 0.14 0.38 -0.75 4.63 4.43 2p0iB1 ASP 256 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 2p0iB1 ASP 256 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 2p0iB1 GLY 257 H -0.07 0.29 -0.62 -0.55 8.43 7.48 2p0iB1 GLY 257 HA2 -0.10 0.01 0.35 -0.51 4.01 3.76 2p0iB1 GLY 257 HA3 -0.21 0.06 0.24 -0.51 4.01 3.59 2p0iB1 PHE 258 H -0.01 0.57 -0.26 -0.55 8.34 8.09 2p0iB1 PHE 258 HA -0.16 -0.02 0.52 -0.75 4.62 4.21 2p0iB1 PHE 258 HB2 -0.03 0.17 0.05 -0.04 3.15 3.30 2p0iB1 PHE 258 HB3 -0.05 0.16 -0.02 -0.04 3.06 3.10 2p0iB1 PHE 258 HD2 -0.13 0.10 0.06 -0.04 7.28 7.27 2p0iB1 PHE 258 HE2 0.08 -0.01 -0.06 -0.04 7.38 7.35 2p0iB1 PHE 258 HZ 0.10 -0.21 0.01 -0.04 7.32 7.18 2p0iB1 ALA 259 H 0.05 0.33 -0.24 -0.55 8.40 7.99 2p0iB1 ALA 259 HA 0.03 0.14 0.48 -0.75 4.34 4.23 2p0iB1 ALA 259 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2p0iB1 LEU 260 H -0.05 0.22 -0.26 -0.55 8.37 7.73 2p0iB1 LEU 260 HA -0.05 0.08 0.45 -0.75 4.35 4.08 2p0iB1 LEU 260 HB2 -0.10 0.15 0.17 -0.04 1.64 1.81 2p0iB1 LEU 260 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.50 2p0iB1 LEU 260 HG -0.04 0.01 -0.00 -0.04 1.64 1.57 2p0iB1 LEU 260 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.81 2p0iB1 LEU 260 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 2p0iB1 ILE 261 H -0.14 0.42 -0.03 -0.55 8.25 7.95 2p0iB1 ILE 261 HA -0.14 -0.00 0.48 -0.75 4.18 3.77 2p0iB1 ILE 261 HB -0.31 0.07 0.15 -0.04 1.89 1.76 2p0iB1 ILE 261 HG12 -0.23 -0.01 0.01 -0.04 1.49 1.22 2p0iB1 ILE 261 HG13 -0.27 0.04 0.00 -0.04 1.21 0.94 2p0iB1 ILE 261 HG23 -0.86 0.02 -0.17 -0.04 0.93 -0.13 2p0iB1 ILE 261 HD13 -0.51 -0.02 -0.15 -0.04 0.88 0.16 2p0iB1 LYS 262 H -0.06 0.69 -0.08 -0.55 8.42 8.42 2p0iB1 LYS 262 HA 0.08 0.14 0.34 -0.75 4.32 4.13 2p0iB1 LYS 262 HB2 0.04 0.04 0.13 -0.04 1.87 2.03 2p0iB1 LYS 262 HB3 0.07 -0.01 -0.04 -0.04 1.79 1.77 2p0iB1 LYS 262 HG2 0.08 -0.11 0.07 -0.04 1.46 1.45 2p0iB1 LYS 262 HG3 0.10 0.00 0.11 -0.04 1.46 1.63 2p0iB1 LYS 262 HD2 0.13 -0.00 0.05 -0.04 1.69 1.83 2p0iB1 LYS 262 HD3 0.21 0.00 0.07 -0.04 1.68 1.92 2p0iB1 LYS 262 HE2 0.61 -0.10 0.08 -0.04 2.99 3.53 2p0iB1 LYS 262 HE3 0.21 0.11 -0.02 -0.04 2.99 3.25 2p0iB1 ARG 263 H -0.02 0.29 -0.42 -0.55 8.46 7.75 2p0iB1 ARG 263 HA -0.00 0.03 0.49 -0.75 4.34 4.10 2p0iB1 ARG 263 HB2 -0.02 0.03 0.13 -0.04 1.90 1.99 2p0iB1 ARG 263 HB3 -0.04 0.12 0.16 -0.04 1.80 2.00 2p0iB1 ARG 263 HG2 -0.04 0.00 -0.23 -0.04 1.67 1.37 2p0iB1 ARG 263 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.63 2p0iB1 ARG 263 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2p0iB1 ARG 263 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2p0iB1 ALA 264 H -0.08 0.29 -0.29 -0.55 8.40 7.78 2p0iB1 ALA 264 HA -0.16 0.01 0.45 -0.75 4.34 3.88 2p0iB1 ALA 264 HB3 -0.24 -0.01 0.11 -0.04 1.41 1.23 2p0iB1 HIS 265 H 0.03 0.46 -0.14 -0.55 8.41 8.21 2p0iB1 HIS 265 HA 0.08 0.14 0.88 -0.75 4.63 4.98 2p0iB1 HIS 265 HB2 0.24 0.07 0.08 -0.04 3.26 3.61 2p0iB1 HIS 265 HB3 0.22 -0.07 0.08 -0.04 3.20 3.39 2p0iB1 HIS 265 HD2 -0.02 -0.05 -0.04 -0.04 6.97 6.81 2p0iB1 HIS 265 HE1 0.00 -0.05 -0.06 -0.04 7.75 7.60 2p0iB1 PRO 266 HA 0.16 0.15 0.50 -0.51 4.44 4.74 2p0iB1 PRO 266 HB2 0.07 -0.05 0.04 -0.04 2.28 2.31 2p0iB1 PRO 266 HB3 0.07 0.11 0.13 -0.04 2.02 2.28 2p0iB1 PRO 266 HG2 0.06 -0.07 0.02 -0.04 2.03 2.00 2p0iB1 PRO 266 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 2p0iB1 PRO 266 HD2 0.06 0.03 0.04 -0.04 3.68 3.77 2p0iB1 PRO 266 HD3 0.02 0.28 -0.40 -0.04 3.65 3.52 2p0iB1 THR 267 H 0.15 0.05 -0.30 -0.55 8.28 7.64 2p0iB1 THR 267 HA 0.10 0.20 0.76 -0.75 4.39 4.70 2p0iB1 THR 267 HB 0.08 0.01 0.14 -0.04 4.32 4.51 2p0iB1 THR 267 HG23 0.07 -0.01 -0.03 -0.04 1.22 1.21 2p0iB1 VAL 268 H 0.22 0.37 -0.31 -0.55 8.24 7.97 2p0iB1 VAL 268 HA 0.09 0.19 0.76 -0.75 4.13 4.41 2p0iB1 VAL 268 HB 0.24 0.07 0.02 -0.04 2.12 2.41 2p0iB1 VAL 268 HG13 -0.19 0.02 -0.14 -0.04 0.97 0.61 2p0iB1 VAL 268 HG23 0.08 -0.03 -0.15 -0.04 0.95 0.81 2p0iB1 LYS 269 H 0.03 0.24 0.14 -0.55 8.42 8.28 2p0iB1 LYS 269 HA 0.10 0.13 0.55 -0.75 4.32 4.34 2p0iB1 LYS 269 HB2 0.17 0.32 0.29 -0.04 1.87 2.61 2p0iB1 LYS 269 HB3 0.16 -0.11 -0.01 -0.04 1.79 1.79 2p0iB1 LYS 269 HG2 0.10 -0.04 -0.01 -0.04 1.46 1.47 2p0iB1 LYS 269 HG3 0.10 0.01 -0.13 -0.04 1.46 1.41 2p0iB1 LYS 269 HD2 0.11 -0.03 0.00 -0.04 1.69 1.73 2p0iB1 LYS 269 HD3 0.14 0.22 0.12 -0.04 1.68 2.12 2p0iB1 LYS 269 HE2 0.32 -0.04 -0.07 -0.04 2.99 3.16 2p0iB1 LYS 269 HE3 0.16 -0.03 -0.04 -0.04 2.99 3.03 2p0iB1 PHE 270 H 0.19 0.22 0.30 -0.55 8.34 8.49 2p0iB1 PHE 270 HA 0.27 0.24 1.06 -0.75 4.62 5.44 2p0iB1 PHE 270 HB2 0.07 0.13 0.18 -0.04 3.15 3.49 2p0iB1 PHE 270 HB3 0.14 -0.09 0.09 -0.04 3.06 3.16 2p0iB1 PHE 270 HD2 0.27 0.06 -0.04 -0.04 7.28 7.52 2p0iB1 PHE 270 HE2 -0.03 0.07 -0.10 -0.04 7.38 7.28 2p0iB1 PHE 270 HZ -0.19 -0.04 -0.13 -0.04 7.32 6.92 2p0iB1 THR 271 H 0.19 0.58 0.41 -0.55 8.28 8.91 2p0iB1 THR 271 HA -0.15 0.31 1.05 -0.75 4.39 4.84 2p0iB1 THR 271 HB -0.29 0.12 0.00 -0.04 4.32 4.11 2p0iB1 THR 271 HG23 -0.88 0.02 -0.31 -0.04 1.22 0.01 2p0iB1 THR 272 H -0.09 0.59 0.32 -0.55 8.28 8.55 2p0iB1 THR 272 HA 0.07 -0.03 0.43 -0.75 4.39 4.10 2p0iB1 THR 272 HB -0.14 0.11 -0.08 -0.04 4.32 4.17 2p0iB1 THR 272 HG23 -0.11 0.03 -0.16 -0.04 1.22 0.93 2p0iB1 GLY 273 H 0.05 0.06 0.15 -0.55 8.43 8.15 2p0iB1 GLY 273 HA2 -0.09 0.04 0.13 -0.51 4.01 3.58 2p0iB1 GLY 273 HA3 0.17 0.16 0.61 -0.51 4.01 4.44 2p0iB1 GLU 274 H 0.02 0.02 0.07 -0.55 8.60 8.16 2p0iB1 GLU 274 HA -0.11 0.15 0.56 -0.75 4.29 4.14 2p0iB1 GLU 274 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.10 2p0iB1 GLU 274 HB3 -0.44 -0.01 -0.01 -0.04 1.99 1.49 2p0iB1 GLU 274 HG2 -0.79 0.01 -0.02 -0.04 2.34 1.49 2p0iB1 GLU 274 HG3 -0.39 0.00 0.07 -0.04 2.34 1.98 2p0iB1 HIS 275 H -0.02 -0.02 -0.26 -0.55 8.41 7.56 2p0iB1 HIS 275 HA 0.01 0.24 0.82 -0.75 4.63 4.95 2p0iB1 HIS 275 HB2 0.02 -0.04 0.10 -0.04 3.26 3.31 2p0iB1 HIS 275 HB3 0.17 0.01 0.17 -0.04 3.20 3.52 2p0iB1 HIS 275 HD2 0.22 0.02 -0.00 -0.04 6.97 7.16 2p0iB1 HIS 275 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2p0iB1 GLU 276 H -0.22 0.38 -0.36 -0.55 8.60 7.86 2p0iB1 GLU 276 HA -0.16 0.16 0.64 -0.75 4.29 4.18 2p0iB1 GLU 276 HB2 -0.32 -0.08 -0.05 -0.04 2.09 1.59 2p0iB1 GLU 276 HB3 -1.05 0.08 -0.05 -0.04 1.99 0.93 2p0iB1 GLU 276 HG2 -0.53 0.07 -0.19 -0.04 2.34 1.65 2p0iB1 GLU 276 HG3 -0.80 -0.04 -0.21 -0.04 2.34 1.25 2p0iB1 TYR 277 H -0.02 0.24 0.16 -0.55 8.29 8.12 2p0iB1 TYR 277 HA 0.28 0.11 0.83 -0.75 4.56 5.03 2p0iB1 TYR 277 HB2 0.11 0.05 0.16 -0.04 3.06 3.34 2p0iB1 TYR 277 HB3 0.15 0.12 0.02 -0.04 2.98 3.23 2p0iB1 TYR 277 HD2 0.05 0.18 -0.12 -0.04 7.15 7.21 2p0iB1 TYR 277 HE2 -0.24 0.12 -0.08 -0.04 6.85 6.61 2p0iB1 SER 278 H 0.34 0.41 0.28 -0.55 8.46 8.95 2p0iB1 SER 278 HA 0.14 0.10 0.43 -0.75 4.49 4.41 2p0iB1 SER 278 HB2 -0.03 -0.02 0.17 -0.04 3.95 4.03 2p0iB1 SER 278 HB3 0.38 0.18 -0.14 -0.04 3.93 4.30 2p0iB1 ARG 279 H -0.17 0.20 0.16 -0.55 8.46 8.10 2p0iB1 ARG 279 HA -0.03 0.09 0.37 -0.75 4.34 4.03 2p0iB1 ARG 279 HB2 -0.21 0.07 0.02 -0.04 1.90 1.74 2p0iB1 ARG 279 HB3 -0.23 0.02 0.07 -0.04 1.80 1.62 2p0iB1 ARG 279 HG2 -0.70 -0.05 0.08 -0.04 1.67 0.96 2p0iB1 ARG 279 HG3 -1.06 0.04 -0.16 -0.04 1.67 0.45 2p0iB1 ARG 279 HD2 -0.26 0.04 -0.05 -0.04 3.22 2.91 2p0iB1 ARG 279 HD3 -0.24 -0.00 -0.00 -0.04 3.22 2.93 2p0iB1 TYR 280 H -0.14 0.07 -0.18 -0.55 8.29 7.49 2p0iB1 TYR 280 HA 0.05 0.12 0.53 -0.75 4.56 4.51 2p0iB1 TYR 280 HB2 0.09 0.05 0.03 -0.04 3.06 3.19 2p0iB1 TYR 280 HB3 0.06 0.04 0.02 -0.04 2.98 3.06 2p0iB1 TYR 280 HD2 0.02 0.03 0.01 -0.04 7.15 7.16 2p0iB1 TYR 280 HE2 -0.06 0.04 -0.02 -0.04 6.85 6.76 2p0iB1 GLY 281 H 0.20 0.25 -0.08 -0.55 8.43 8.26 2p0iB1 GLY 281 HA2 0.06 0.05 0.53 -0.51 4.01 4.14 2p0iB1 GLY 281 HA3 0.02 0.17 0.38 -0.51 4.01 4.07 2p0iB1 PHE 282 H 0.25 0.45 -0.21 -0.55 8.34 8.27 2p0iB1 PHE 282 HA 0.00 0.04 0.31 -0.75 4.62 4.23 2p0iB1 PHE 282 HB2 -0.03 0.06 0.01 -0.04 3.15 3.15 2p0iB1 PHE 282 HB3 -0.03 0.04 -0.03 -0.04 3.06 3.00 2p0iB1 PHE 282 HD2 -0.02 0.21 -0.16 -0.04 7.28 7.27 2p0iB1 PHE 282 HE2 -0.03 -0.06 -0.24 -0.04 7.38 7.01 2p0iB1 PHE 282 HZ -0.07 0.16 -0.05 -0.04 7.32 7.32 2p0iB1 ARG 283 H 0.10 0.27 -0.48 -0.55 8.46 7.80 2p0iB1 ARG 283 HA 0.04 0.08 0.31 -0.75 4.34 4.02 2p0iB1 ARG 283 HB2 0.04 -0.03 0.07 -0.04 1.90 1.95 2p0iB1 ARG 283 HB3 0.06 0.19 0.15 -0.04 1.80 2.15 2p0iB1 ARG 283 HG2 0.09 0.26 0.07 -0.04 1.67 2.05 2p0iB1 ARG 283 HG3 0.05 -0.04 -0.31 -0.04 1.67 1.33 2p0iB1 ARG 283 HD2 0.08 -0.03 -0.02 -0.04 3.22 3.21 2p0iB1 ARG 283 HD3 0.16 -0.03 0.04 -0.04 3.22 3.34 2p0iB1 LYS 284 H 0.03 0.31 -0.29 -0.55 8.42 7.91 2p0iB1 LYS 284 HA 0.01 0.03 0.41 -0.75 4.32 4.02 2p0iB1 LYS 284 HB2 0.01 0.23 0.14 -0.04 1.87 2.21 2p0iB1 LYS 284 HB3 0.00 -0.02 -0.10 -0.04 1.79 1.63 2p0iB1 LYS 284 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2p0iB1 LYS 284 HG3 0.02 -0.02 0.05 -0.04 1.46 1.46 2p0iB1 LYS 284 HD2 0.05 0.13 0.07 -0.04 1.69 1.90 2p0iB1 LYS 284 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 2p0iB1 LYS 284 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2p0iB1 LYS 284 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 2p0iB1 LEU 285 H 0.00 0.22 -0.44 -0.55 8.37 7.60 2p0iB1 LEU 285 HA -0.02 0.03 0.32 -0.75 4.35 3.92 2p0iB1 LEU 285 HB2 0.04 0.19 0.08 -0.04 1.64 1.90 2p0iB1 LEU 285 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.58 2p0iB1 LEU 285 HG -0.06 -0.03 -0.07 -0.04 1.64 1.43 2p0iB1 LEU 285 HD13 -0.09 0.04 -0.09 -0.04 0.93 0.74 2p0iB1 LEU 285 HD23 -0.20 -0.02 -0.13 -0.04 0.89 0.50 2p0iB1 VAL 286 H -0.01 0.14 -0.39 -0.55 8.24 7.42 2p0iB1 VAL 286 HA -0.07 0.15 0.65 -0.75 4.13 4.11 2p0iB1 VAL 286 HB -0.07 0.02 0.06 -0.04 2.12 2.09 2p0iB1 VAL 286 HG13 -0.22 0.00 -0.12 -0.04 0.97 0.59 2p0iB1 VAL 286 HG23 0.03 0.03 -0.09 -0.04 0.95 0.87 2p0iB1 GLU 287 H -0.09 0.48 0.01 -0.55 8.60 8.46 2p0iB1 GLU 287 HA -0.18 -0.02 0.51 -0.75 4.29 3.84 2p0iB1 GLU 287 HB2 -0.03 0.08 0.17 -0.04 2.09 2.26 2p0iB1 GLU 287 HB3 -0.04 -0.05 -0.03 -0.04 1.99 1.83 2p0iB1 GLU 287 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.24 2p0iB1 GLU 287 HG3 -0.07 0.11 0.06 -0.04 2.34 2.40 2p0iB1 GLY 288 H -0.09 0.15 0.14 -0.55 8.43 8.08 2p0iB1 GLY 288 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.77 2p0iB1 GLY 288 HA3 -0.01 0.11 0.50 -0.51 4.01 4.10 2p0iB1 ARG 289 H -0.07 0.39 -0.68 -0.55 8.46 7.54 2p0iB1 ARG 289 HA -0.03 0.12 0.28 -0.75 4.34 3.95 2p0iB1 ARG 289 HB2 0.01 -0.00 -0.11 -0.04 1.90 1.75 2p0iB1 ARG 289 HB3 0.02 0.04 0.19 -0.04 1.80 2.01 2p0iB1 ARG 289 HG2 0.00 0.08 0.07 -0.04 1.67 1.78 2p0iB1 ARG 289 HG3 -0.12 0.13 0.08 -0.04 1.67 1.72 2p0iB1 ARG 289 HD2 0.15 -0.05 0.01 -0.04 3.22 3.28 2p0iB1 ARG 289 HD3 0.06 -0.09 -0.05 -0.04 3.22 3.10 2p0iB1 ASN 290 H -0.01 0.13 -0.28 -0.55 8.53 7.82 2p0iB1 ASN 290 HA 0.05 0.22 0.65 -0.75 4.76 4.93 2p0iB1 ASN 290 HB2 0.04 -0.01 -0.14 -0.04 2.88 2.74 2p0iB1 ASN 290 HB3 0.09 -0.04 -0.15 -0.04 2.79 2.65 2p0iB1 ASN 290 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.92 2p0iB1 ASN 290 HD22 0.05 -0.01 -0.11 -0.04 7.74 7.63 2p0iB1 LEU 291 H -0.03 0.16 -0.20 -0.55 8.37 7.76 2p0iB1 LEU 291 HA -0.06 0.17 0.96 -0.75 4.35 4.67 2p0iB1 LEU 291 HB2 -0.11 0.12 0.02 -0.04 1.64 1.63 2p0iB1 LEU 291 HB3 -0.16 0.07 -0.03 -0.04 1.64 1.48 2p0iB1 LEU 291 HG -0.33 -0.01 -0.55 -0.04 1.64 0.71 2p0iB1 LEU 291 HD13 -0.25 -0.01 -0.08 -0.04 0.93 0.55 2p0iB1 LEU 291 HD23 -1.03 -0.05 -0.29 -0.04 0.89 -0.51 2p0iB1 ASP 292 H -0.01 0.55 0.35 -0.55 8.40 8.74 2p0iB1 ASP 292 HA -0.00 0.14 0.44 -0.75 4.63 4.45 2p0iB1 ASP 292 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.67 2p0iB1 ASP 292 HB3 0.01 0.03 0.03 -0.04 2.70 2.72 2p0iB1 ILE 293 H -0.16 0.17 0.10 -0.55 8.25 7.81 2p0iB1 ILE 293 HA -0.13 0.37 0.70 -0.75 4.18 4.37 2p0iB1 ILE 293 HB -0.50 -0.16 -0.07 -0.04 1.89 1.12 2p0iB1 ILE 293 HG12 -0.22 0.05 -0.10 -0.04 1.49 1.18 2p0iB1 ILE 293 HG13 -0.21 0.05 -0.60 -0.04 1.21 0.41 2p0iB1 ILE 293 HG23 -0.22 -0.01 -0.29 -0.04 0.93 0.36 2p0iB1 ILE 293 HD13 -0.73 -0.02 -0.21 -0.04 0.88 -0.12 2p0iB1 ILE 294 H -0.06 0.68 0.21 -0.55 8.25 8.52 2p0iB1 ILE 294 HA -0.01 0.22 0.91 -0.75 4.18 4.55 2p0iB1 ILE 294 HB 0.19 -0.12 0.03 -0.04 1.89 1.95 2p0iB1 ILE 294 HG12 0.00 0.18 -0.07 -0.04 1.49 1.56 2p0iB1 ILE 294 HG13 -0.01 -0.08 -0.01 -0.04 1.21 1.06 2p0iB1 ILE 294 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 2p0iB1 ILE 294 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 2p0iB1 GLN 295 H 0.11 0.36 0.11 -0.55 8.47 8.50 2p0iB1 GLN 295 HA 0.05 0.32 0.65 -0.75 4.36 4.63 2p0iB1 GLN 295 HB2 0.08 -0.25 -0.20 -0.04 2.15 1.74 2p0iB1 GLN 295 HB3 0.13 -0.03 -0.11 -0.04 2.02 1.97 2p0iB1 GLN 295 HG2 0.04 0.37 -0.21 -0.04 2.40 2.56 2p0iB1 GLN 295 HG3 -0.06 -0.08 -0.67 -0.04 2.39 1.54 2p0iB1 GLN 295 HE21 0.24 -0.03 -0.23 -0.04 6.97 6.91 2p0iB1 GLN 295 HE22 0.08 0.12 -0.23 -0.04 7.69 7.62 2p0iB1 PRO 296 HA 0.22 0.27 0.29 -0.51 4.44 4.71 2p0iB1 PRO 296 HB2 -0.27 -0.05 -0.20 -0.04 2.28 1.72 2p0iB1 PRO 296 HB3 -0.60 0.04 -0.07 -0.04 2.02 1.34 2p0iB1 PRO 296 HG2 -0.39 0.06 -0.12 -0.04 2.03 1.53 2p0iB1 PRO 296 HG3 -0.61 0.04 -0.16 -0.04 2.03 1.26 2p0iB1 PRO 296 HD2 -0.06 0.06 -0.10 -0.04 3.68 3.55 2p0iB1 PRO 296 HD3 -0.03 0.29 -0.47 -0.04 3.65 3.39 2p0iB1 ASP 297 H 0.09 0.31 0.22 -0.55 8.40 8.48 2p0iB1 ASP 297 HA 0.09 0.11 0.90 -0.75 4.63 4.97 2p0iB1 ASP 297 HB2 -0.13 0.05 0.22 -0.04 2.71 2.80 2p0iB1 ASP 297 HB3 0.13 0.04 0.31 -0.04 2.70 3.14 2p0iB1 VAL 298 H 0.02 0.24 -0.06 -0.55 8.24 7.89 2p0iB1 VAL 298 HA -0.06 0.02 0.15 -0.75 4.13 3.49 2p0iB1 VAL 298 HB -0.14 0.08 -0.04 -0.04 2.12 1.98 2p0iB1 VAL 298 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2p0iB1 VAL 298 HG23 -0.14 0.03 -0.14 -0.04 0.95 0.66 2p0iB1 TRP 300 HA 0.23 -0.07 0.31 -0.75 4.62 4.34 2p0iB1 TRP 300 HB2 0.08 -0.10 0.19 -0.04 3.23 3.36 2p0iB1 TRP 300 HB3 0.02 0.10 0.12 -0.04 3.23 3.43 2p0iB1 TRP 300 HD1 -0.06 0.08 0.07 -0.04 7.22 7.27 2p0iB1 TRP 300 HE1 0.41 -0.01 0.02 -0.04 10.20 10.57 2p0iB1 TRP 300 HE3 0.23 -0.03 0.08 -0.04 7.59 7.83 2p0iB1 TRP 300 HZ2 0.22 0.01 -0.01 -0.04 7.44 7.62 2p0iB1 TRP 300 HZ3 0.38 0.04 0.03 -0.04 7.13 7.54 2p0iB1 TRP 300 HH2 0.25 -0.03 -0.09 -0.04 7.19 7.28 2p0iB1 LEU 301 H 0.24 0.73 -0.01 -0.55 8.37 8.78 2p0iB1 LEU 301 HA 0.33 0.07 0.33 -0.75 4.35 4.32 2p0iB1 LEU 301 HB2 0.31 -0.12 0.11 -0.04 1.64 1.90 2p0iB1 LEU 301 HB3 0.15 0.12 0.07 -0.04 1.64 1.94 2p0iB1 LEU 301 HG 0.00 -0.12 -0.26 -0.04 1.64 1.23 2p0iB1 LEU 301 HD13 -0.17 -0.04 -0.31 -0.04 0.93 0.37 2p0iB1 LEU 301 HD23 -0.19 0.04 -0.33 -0.04 0.89 0.37 2p0iB1 GLY 302 H 0.16 0.21 -0.26 -0.55 8.43 7.99 2p0iB1 GLY 302 HA2 0.31 0.10 0.38 -0.51 4.01 4.30 2p0iB1 GLY 302 HA3 0.22 0.05 0.56 -0.51 4.01 4.33 2p0iB1 GLY 303 H 0.02 0.16 0.10 -0.55 8.43 8.17 2p0iB1 GLY 303 HA2 -0.01 0.28 0.43 -0.51 4.01 4.20 2p0iB1 GLY 303 HA3 0.04 0.17 0.94 -0.51 4.01 4.65 2p0iB1 LEU 304 H 0.00 0.20 0.12 -0.55 8.37 8.15 2p0iB1 LEU 304 HA -0.23 0.11 0.49 -0.75 4.35 3.96 2p0iB1 LEU 304 HB2 -0.16 0.04 0.10 -0.04 1.64 1.59 2p0iB1 LEU 304 HB3 -0.47 0.01 0.09 -0.04 1.64 1.22 2p0iB1 LEU 304 HG -0.68 0.02 -0.19 -0.04 1.64 0.74 2p0iB1 LEU 304 HD13 -0.13 0.02 0.02 -0.04 0.93 0.80 2p0iB1 LEU 304 HD23 -0.85 0.02 -0.05 -0.04 0.89 -0.03 2p0iB1 THR 305 H 0.12 0.12 -0.06 -0.55 8.28 7.91 2p0iB1 THR 305 HA 0.09 0.12 0.33 -0.75 4.39 4.17 2p0iB1 THR 305 HB -0.09 0.01 0.02 -0.04 4.32 4.22 2p0iB1 THR 305 HG23 0.00 0.04 -0.21 -0.04 1.22 1.01 2p0iB1 GLU 306 H -0.41 0.12 -0.45 -0.55 8.60 7.31 2p0iB1 GLU 306 HA -0.40 0.09 0.48 -0.75 4.29 3.70 2p0iB1 GLU 306 HB2 -1.24 0.08 -0.06 -0.04 2.09 0.83 2p0iB1 GLU 306 HB3 -0.35 0.04 -0.21 -0.04 1.99 1.43 2p0iB1 GLU 306 HG2 -0.12 0.06 -0.01 -0.04 2.34 2.24 2p0iB1 GLU 306 HG3 -0.23 -0.03 -0.12 -0.04 2.34 1.91 2p0iB1 LEU 307 H -0.26 0.40 -0.28 -0.55 8.37 7.68 2p0iB1 LEU 307 HA -0.36 -0.02 0.35 -0.75 4.35 3.57 2p0iB1 LEU 307 HB2 -0.37 0.03 0.05 -0.04 1.64 1.31 2p0iB1 LEU 307 HB3 -0.43 0.06 0.15 -0.04 1.64 1.39 2p0iB1 LEU 307 HG -1.38 0.06 -0.25 -0.04 1.64 0.03 2p0iB1 LEU 307 HD13 -0.54 -0.02 -0.08 -0.04 0.93 0.24 2p0iB1 LEU 307 HD23 -0.96 -0.01 -0.08 -0.04 0.89 -0.20 2p0iB1 LEU 308 H -0.18 0.62 -0.15 -0.55 8.37 8.12 2p0iB1 LEU 308 HA 0.09 0.06 0.40 -0.75 4.35 4.15 2p0iB1 LEU 308 HB2 -0.06 0.13 0.10 -0.04 1.64 1.77 2p0iB1 LEU 308 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.59 2p0iB1 LEU 308 HG -0.10 0.02 0.04 -0.04 1.64 1.55 2p0iB1 LEU 308 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 2p0iB1 LEU 308 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 2p0iB1 LYS 309 H -0.13 0.27 -0.33 -0.55 8.42 7.67 2p0iB1 LYS 309 HA -0.06 0.07 0.58 -0.75 4.32 4.16 2p0iB1 LYS 309 HB2 -0.17 0.10 0.15 -0.04 1.87 1.91 2p0iB1 LYS 309 HB3 -0.12 -0.05 0.00 -0.04 1.79 1.58 2p0iB1 LYS 309 HG2 -0.06 -0.00 0.02 -0.04 1.46 1.37 2p0iB1 LYS 309 HG3 -0.10 0.14 0.06 -0.04 1.46 1.52 2p0iB1 LYS 309 HD2 -0.17 -0.04 -0.01 -0.04 1.69 1.43 2p0iB1 LYS 309 HD3 -0.11 -0.03 -0.00 -0.04 1.68 1.50 2p0iB1 LYS 309 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2p0iB1 LYS 309 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2p0iB1 VAL 310 H -0.18 0.55 -0.03 -0.55 8.24 8.03 2p0iB1 VAL 310 HA -0.10 -0.01 0.49 -0.75 4.13 3.76 2p0iB1 VAL 310 HB -0.34 0.12 0.13 -0.04 2.12 1.99 2p0iB1 VAL 310 HG13 -0.51 -0.00 -0.19 -0.04 0.97 0.23 2p0iB1 VAL 310 HG23 -0.26 -0.01 -0.13 -0.04 0.95 0.52 2p0iB1 ALA 311 H -0.07 0.63 -0.21 -0.55 8.40 8.20 2p0iB1 ALA 311 HA 0.02 0.04 0.25 -0.75 4.34 3.90 2p0iB1 ALA 311 HB3 0.20 0.03 0.03 -0.04 1.41 1.63 2p0iB1 ALA 312 H -0.01 0.29 -0.32 -0.55 8.40 7.80 2p0iB1 ALA 312 HA -0.01 0.06 0.40 -0.75 4.34 4.04 2p0iB1 ALA 312 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2p0iB1 LEU 313 H -0.01 0.51 -0.06 -0.55 8.37 8.26 2p0iB1 LEU 313 HA 0.06 -0.00 0.49 -0.75 4.35 4.14 2p0iB1 LEU 313 HB2 0.01 -0.04 0.13 -0.04 1.64 1.70 2p0iB1 LEU 313 HB3 0.01 0.15 0.20 -0.04 1.64 1.95 2p0iB1 LEU 313 HG 0.09 0.03 -0.28 -0.04 1.64 1.44 2p0iB1 LEU 313 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 2p0iB1 LEU 313 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2p0iB1 ALA 314 H 0.03 0.59 -0.13 -0.55 8.40 8.34 2p0iB1 ALA 314 HA 0.10 -0.03 0.35 -0.75 4.34 4.01 2p0iB1 ALA 314 HB3 0.01 0.06 0.01 -0.04 1.41 1.45 2p0iB1 ALA 315 H 0.02 0.30 -0.50 -0.55 8.40 7.68 2p0iB1 ALA 315 HA -0.00 0.07 0.40 -0.75 4.34 4.05 2p0iB1 ALA 315 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 2p0iB1 ALA 316 H 0.01 0.47 -0.10 -0.55 8.40 8.24 2p0iB1 ALA 316 HA -0.12 0.02 0.59 -0.75 4.34 4.08 2p0iB1 ALA 316 HB3 -0.14 0.02 0.13 -0.04 1.41 1.38 2p0iB1 TYR 317 H 0.13 0.29 -0.45 -0.55 8.29 7.70 2p0iB1 TYR 317 HA -0.00 0.14 0.79 -0.75 4.56 4.73 2p0iB1 TYR 317 HB2 -0.00 0.05 0.05 -0.04 3.06 3.12 2p0iB1 TYR 317 HB3 0.00 0.01 0.14 -0.04 2.98 3.09 2p0iB1 TYR 317 HD2 0.00 0.11 -0.04 -0.04 7.15 7.18 2p0iB1 TYR 317 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.71 2p0iB1 ASP 318 H 0.02 0.19 -0.30 -0.55 8.40 7.77 2p0iB1 ASP 318 HA -0.00 0.01 0.30 -0.75 4.63 4.18 2p0iB1 ASP 318 HB2 0.02 0.11 -0.04 -0.04 2.71 2.76 2p0iB1 ASP 318 HB3 -0.01 -0.04 0.17 -0.04 2.70 2.78 2p0iB1 VAL 319 H 0.06 0.36 -0.25 -0.55 8.24 7.86 2p0iB1 VAL 319 HA -0.00 0.21 0.71 -0.75 4.13 4.30 2p0iB1 VAL 319 HB 0.02 -0.16 0.04 -0.04 2.12 1.98 2p0iB1 VAL 319 HG13 -0.02 0.06 -0.19 -0.04 0.97 0.77 2p0iB1 VAL 319 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.92 2p0iB1 PRO 320 HA -0.10 0.25 0.66 -0.51 4.44 4.74 2p0iB1 PRO 320 HB2 -0.17 -0.11 0.04 -0.04 2.28 2.00 2p0iB1 PRO 320 HB3 -0.21 0.00 0.05 -0.04 2.02 1.82 2p0iB1 PRO 320 HG2 -0.07 0.02 0.12 -0.04 2.03 2.06 2p0iB1 PRO 320 HG3 -0.08 0.01 0.09 -0.04 2.03 2.00 2p0iB1 PRO 320 HD2 -0.05 0.42 0.41 -0.04 3.68 4.41 2p0iB1 PRO 320 HD3 -0.03 0.32 0.36 -0.04 3.65 4.25 2p0iB1 VAL 321 H -0.07 0.60 0.32 -0.55 8.24 8.53 2p0iB1 VAL 321 HA -0.03 0.20 0.81 -0.75 4.13 4.36 2p0iB1 VAL 321 HB 0.08 0.01 0.12 -0.04 2.12 2.29 2p0iB1 VAL 321 HG13 0.07 -0.04 -0.16 -0.04 0.97 0.80 2p0iB1 VAL 321 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 2p0iB1 VAL 322 H -0.02 0.64 0.08 -0.55 8.24 8.39 2p0iB1 VAL 322 HA 0.03 0.26 0.88 -0.75 4.13 4.54 2p0iB1 VAL 322 HB -0.00 -0.07 -0.03 -0.04 2.12 1.98 2p0iB1 VAL 322 HG13 0.45 0.03 -0.22 -0.04 0.97 1.19 2p0iB1 VAL 322 HG23 -0.31 0.01 -0.25 -0.04 0.95 0.35 2p0iB1 PRO 323 HA 0.08 0.07 0.21 -0.51 4.44 4.28 2p0iB1 PRO 323 HB2 0.08 0.06 0.04 -0.04 2.28 2.42 2p0iB1 PRO 323 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2p0iB1 PRO 323 HG2 0.17 -0.04 0.01 -0.04 2.03 2.13 2p0iB1 PRO 323 HG3 0.33 -0.01 0.03 -0.04 2.03 2.34 2p0iB1 PRO 323 HD2 0.14 0.19 0.18 -0.04 3.68 4.14 2p0iB1 PRO 323 HD3 0.23 0.19 -0.08 -0.04 3.65 3.96 2p0iB1 HIS 324 H 0.17 0.34 -0.05 -0.55 8.41 8.33 2p0iB1 HIS 324 HA 0.07 0.03 0.56 -0.75 4.63 4.54 2p0iB1 HIS 324 HB2 0.00 0.05 0.01 -0.04 3.26 3.28 2p0iB1 HIS 324 HB3 -0.00 -0.10 0.04 -0.04 3.20 3.09 2p0iB1 HIS 324 HD2 0.06 0.01 0.01 -0.04 6.97 7.00 2p0iB1 HIS 324 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 2p0iB1 ALA 325 H -0.50 0.10 0.08 -0.55 8.40 7.53 2p0iB1 ALA 325 HA -0.05 0.11 0.53 -0.75 4.34 4.17 2p0iB1 ALA 325 HB3 -0.32 -0.00 0.03 -0.04 1.41 1.07 2p0iB1 SER 326 H -0.07 0.17 0.26 -0.55 8.46 8.28 2p0iB1 SER 326 HA -0.03 0.21 0.79 -0.75 4.49 4.71 2p0iB1 SER 326 HB2 0.04 -0.06 0.06 -0.04 3.95 3.94 2p0iB1 SER 326 HB3 0.18 -0.06 0.16 -0.04 3.93 4.17 2p0iB1 GLY 327 H -0.23 0.12 0.08 -0.55 8.43 7.86 2p0iB1 GLY 327 HA2 -0.38 0.14 0.37 -0.51 4.01 3.62 2p0iB1 GLY 327 HA3 -0.29 0.10 0.60 -0.51 4.01 3.92 2p0iB1 PRO 328 HA -0.09 0.04 0.41 -0.51 4.44 4.28 2p0iB1 PRO 328 HB2 -0.30 -0.04 0.12 -0.04 2.28 2.02 2p0iB1 PRO 328 HB3 0.23 0.23 0.22 -0.04 2.02 2.66 2p0iB1 PRO 328 HG2 -0.14 0.04 0.10 -0.04 2.03 2.00 2p0iB1 PRO 328 HG3 0.08 0.12 0.16 -0.04 2.03 2.35 2p0iB1 PRO 328 HD2 -0.32 0.11 0.28 -0.04 3.68 3.72 2p0iB1 PRO 328 HD3 -0.10 0.08 0.30 -0.04 3.65 3.88 2p0iB1 TYR 329 H -0.64 0.31 -0.30 -0.55 8.29 7.10 2p0iB1 TYR 329 HA -0.71 0.06 0.42 -0.75 4.56 3.58 2p0iB1 TYR 329 HB2 -0.19 0.07 0.09 -0.04 3.06 2.99 2p0iB1 TYR 329 HB3 -0.36 -0.04 0.09 -0.04 2.98 2.62 2p0iB1 TYR 329 HD2 -1.22 0.04 0.08 -0.04 7.15 6.01 2p0iB1 TYR 329 HE2 -0.41 0.04 0.10 -0.04 6.85 6.54 2p0iB1 SER 330 H -0.10 0.25 -0.26 -0.55 8.46 7.81 2p0iB1 SER 330 HA 0.17 0.14 0.85 -0.75 4.49 4.88 2p0iB1 SER 330 HB2 0.17 0.07 0.01 -0.04 3.95 4.16 2p0iB1 SER 330 HB3 0.07 0.00 0.05 -0.04 3.93 4.01 2p0iB1 TYR 331 H -0.08 0.26 -0.15 -0.55 8.29 7.77 2p0iB1 TYR 331 HA 0.07 0.09 0.31 -0.75 4.56 4.27 2p0iB1 TYR 331 HB2 0.11 0.04 0.04 -0.04 3.06 3.20 2p0iB1 TYR 331 HB3 0.03 0.02 -0.07 -0.04 2.98 2.93 2p0iB1 TYR 331 HD2 0.14 0.02 -0.15 -0.04 7.15 7.12 2p0iB1 TYR 331 HE2 0.29 0.12 -0.04 -0.04 6.85 7.18 2p0iB1 HIS 332 H 0.46 0.47 -0.16 -0.55 8.41 8.64 2p0iB1 HIS 332 HA 0.14 0.06 0.27 -0.75 4.63 4.35 2p0iB1 HIS 332 HB2 0.42 0.11 0.07 -0.04 3.26 3.82 2p0iB1 HIS 332 HB3 0.17 -0.06 -0.11 -0.04 3.20 3.17 2p0iB1 HIS 332 HD2 0.31 0.29 0.22 -0.04 6.97 7.75 2p0iB1 HIS 332 HE1 0.19 0.29 0.19 -0.04 7.75 8.38 2p0iB1 PHE 333 H 0.37 0.12 -0.41 -0.55 8.34 7.86 2p0iB1 PHE 333 HA 0.00 0.10 0.58 -0.75 4.62 4.55 2p0iB1 PHE 333 HB2 -0.00 -0.03 0.09 -0.04 3.15 3.17 2p0iB1 PHE 333 HB3 0.04 0.08 0.15 -0.04 3.06 3.28 2p0iB1 PHE 333 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.15 2p0iB1 PHE 333 HE2 -0.08 0.04 -0.15 -0.04 7.38 7.14 2p0iB1 PHE 333 HZ -0.10 0.01 -0.12 -0.04 7.32 7.08 2p0iB1 GLN 334 H 0.15 0.65 -0.05 -0.55 8.47 8.67 2p0iB1 GLN 334 HA -0.34 0.00 0.21 -0.75 4.36 3.48 2p0iB1 GLN 334 HB2 0.10 0.00 0.06 -0.04 2.15 2.27 2p0iB1 GLN 334 HB3 0.01 0.00 -0.01 -0.04 2.02 1.98 2p0iB1 GLN 334 HG2 -0.11 0.00 -0.03 -0.04 2.40 2.22 2p0iB1 GLN 334 HG3 -0.00 0.00 -0.25 -0.04 2.39 2.10 2p0iB1 GLN 334 HE21 -0.08 -0.10 -0.17 -0.04 6.97 6.58 2p0iB1 GLN 334 HE22 -0.11 0.12 -0.35 -0.04 7.69 7.31 2p0iB1 ILE 335 H -0.07 0.40 -0.38 -0.55 8.25 7.65 2p0iB1 ILE 335 HA -0.12 0.09 0.35 -0.75 4.18 3.75 2p0iB1 ILE 335 HB -0.17 0.01 -0.04 -0.04 1.89 1.65 2p0iB1 ILE 335 HG12 -0.37 -0.08 -0.08 -0.04 1.49 0.92 2p0iB1 ILE 335 HG13 -0.13 -0.03 0.13 -0.04 1.21 1.13 2p0iB1 ILE 335 HG23 -0.28 0.02 -0.15 -0.04 0.93 0.49 2p0iB1 ILE 335 HD13 -0.13 -0.00 -0.38 -0.04 0.88 0.33 2p0iB1 SER 336 H -0.17 0.46 -0.44 -0.55 8.46 7.76 2p0iB1 SER 336 HA -0.01 0.31 0.48 -0.75 4.49 4.51 2p0iB1 SER 336 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.82 2p0iB1 SER 336 HB3 0.05 0.02 0.07 -0.04 3.93 4.02 2p0iB1 GLN 337 H -0.24 0.24 -0.15 -0.55 8.47 7.77 2p0iB1 GLN 337 HA -0.14 0.27 0.81 -0.75 4.36 4.55 2p0iB1 GLN 337 HB2 -0.43 -0.00 -0.06 -0.04 2.15 1.62 2p0iB1 GLN 337 HB3 -0.20 -0.06 0.01 -0.04 2.02 1.72 2p0iB1 GLN 337 HG2 -0.56 0.13 -0.13 -0.04 2.40 1.80 2p0iB1 GLN 337 HG3 -0.68 -0.09 -0.10 -0.04 2.39 1.47 2p0iB1 GLN 337 HE21 -0.04 0.09 0.02 -0.04 6.97 7.01 2p0iB1 GLN 337 HE22 -0.10 -0.04 -0.13 -0.04 7.69 7.38 2p0iB1 PRO 338 HA -0.08 0.13 0.52 -0.51 4.44 4.49 2p0iB1 PRO 338 HB2 -0.06 0.05 -0.02 -0.04 2.28 2.21 2p0iB1 PRO 338 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 2p0iB1 PRO 338 HG2 -0.06 0.00 0.09 -0.04 2.03 2.02 2p0iB1 PRO 338 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 2p0iB1 PRO 338 HD2 -0.09 0.06 0.22 -0.04 3.68 3.83 2p0iB1 PRO 338 HD3 -0.07 0.22 0.18 -0.04 3.65 3.94 2p0iB1 ASN 339 H -0.11 0.08 -0.19 -0.55 8.53 7.77 2p0iB1 ASN 339 HA -0.09 0.22 0.64 -0.75 4.76 4.77 2p0iB1 ASN 339 HB2 -0.06 0.12 0.03 -0.04 2.88 2.92 2p0iB1 ASN 339 HB3 -0.05 -0.02 -0.04 -0.04 2.79 2.63 2p0iB1 ASN 339 HD21 -0.00 0.14 0.07 -0.04 7.03 7.19 2p0iB1 ASN 339 HD22 -0.02 0.35 -0.08 -0.04 7.74 7.95 2p0iB1 THR 340 H -0.16 0.33 -0.60 -0.55 8.28 7.30 2p0iB1 THR 340 HA -0.19 0.33 1.03 -0.75 4.39 4.82 2p0iB1 THR 340 HB -0.25 -0.07 0.16 -0.04 4.32 4.13 2p0iB1 THR 340 HG23 -0.41 0.01 -0.17 -0.04 1.22 0.62 2p0iB1 PRO 341 HA -0.14 0.08 0.14 -0.51 4.44 4.02 2p0iB1 PRO 341 HB2 -0.20 -0.00 -0.04 -0.04 2.28 2.00 2p0iB1 PRO 341 HB3 -0.18 0.02 0.03 -0.04 2.02 1.86 2p0iB1 PRO 341 HG2 -1.46 -0.00 -0.02 -0.04 2.03 0.50 2p0iB1 PRO 341 HG3 -0.42 0.05 -0.01 -0.04 2.03 1.60 2p0iB1 PRO 341 HD2 -0.40 0.19 0.09 -0.04 3.68 3.52 2p0iB1 PRO 341 HD3 -0.25 0.16 -0.21 -0.04 3.65 3.31 2p0iB1 PHE 342 H -0.42 0.31 -0.01 -0.55 8.34 7.66 2p0iB1 PHE 342 HA 0.02 0.04 0.54 -0.75 4.62 4.46 2p0iB1 PHE 342 HB2 0.56 0.08 0.13 -0.04 3.15 3.87 2p0iB1 PHE 342 HB3 0.14 0.05 0.07 -0.04 3.06 3.28 2p0iB1 PHE 342 HD2 0.23 0.03 -0.35 -0.04 7.28 7.16 2p0iB1 PHE 342 HE2 0.20 -0.01 -0.16 -0.04 7.38 7.37 2p0iB1 PHE 342 HZ 0.28 0.02 -0.14 -0.04 7.32 7.44 2p0iB1 GLN 343 H 0.18 0.50 0.22 -0.55 8.47 8.82 2p0iB1 GLN 343 HA 0.39 0.12 0.11 -0.75 4.36 4.22 2p0iB1 GLN 343 HB2 0.13 0.01 0.13 -0.04 2.15 2.38 2p0iB1 GLN 343 HB3 0.07 0.13 -0.09 -0.04 2.02 2.08 2p0iB1 GLN 343 HG2 -0.29 -0.03 -0.23 -0.04 2.40 1.81 2p0iB1 GLN 343 HG3 -0.17 0.07 -0.35 -0.04 2.39 1.91 2p0iB1 GLN 343 HE21 0.23 -0.24 -0.04 -0.04 6.97 6.88 2p0iB1 GLN 343 HE22 0.27 0.31 -0.00 -0.04 7.69 8.22 2p0iB1 GLU 344 H 0.06 0.25 0.05 -0.55 8.60 8.42 2p0iB1 GLU 344 HA -0.95 0.20 0.55 -0.75 4.29 3.34 2p0iB1 GLU 344 HB2 -0.22 0.07 -0.07 -0.04 2.09 1.82 2p0iB1 GLU 344 HB3 -0.06 0.00 0.09 -0.04 1.99 1.98 2p0iB1 GLU 344 HG2 -0.21 -0.14 -0.41 -0.04 2.34 1.53 2p0iB1 GLU 344 HG3 -0.35 0.10 -0.17 -0.04 2.34 1.88 2p0iB1 TYR 345 H -0.08 1.02 0.42 -0.55 8.29 9.10 2p0iB1 TYR 345 HA 0.04 0.03 0.50 -0.75 4.56 4.37 2p0iB1 TYR 345 HB2 0.21 0.04 0.02 -0.04 3.06 3.28 2p0iB1 TYR 345 HB3 -0.13 0.03 -0.00 -0.04 2.98 2.84 2p0iB1 TYR 345 HD2 0.03 0.00 -0.15 -0.04 7.15 6.99 2p0iB1 TYR 345 HE2 0.05 -0.04 0.03 -0.04 6.85 6.84 2p0iB1 LEU 346 H -0.64 0.10 0.08 -0.55 8.37 7.36 2p0iB1 LEU 346 HA -0.07 0.16 0.88 -0.75 4.35 4.57 2p0iB1 LEU 346 HB2 -0.18 -0.03 0.06 -0.04 1.64 1.44 2p0iB1 LEU 346 HB3 -0.29 -0.05 0.14 -0.04 1.64 1.40 2p0iB1 LEU 346 HG 0.06 -0.01 -0.38 -0.04 1.64 1.27 2p0iB1 LEU 346 HD13 0.24 0.06 -0.05 -0.04 0.93 1.13 2p0iB1 LEU 346 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 2p0iB1 ALA 347 H 0.01 0.66 0.31 -0.55 8.40 8.83 2p0iB1 ALA 347 HA 0.12 0.01 0.72 -0.75 4.34 4.43 2p0iB1 ALA 347 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 2p0iB1 ASN 348 H 0.14 0.24 0.17 -0.55 8.53 8.53 2p0iB1 ASN 348 HA 0.37 0.20 0.69 -0.75 4.76 5.27 2p0iB1 ASN 348 HB2 0.03 -0.03 0.14 -0.04 2.88 2.99 2p0iB1 ASN 348 HB3 0.01 0.00 -0.06 -0.04 2.79 2.70 2p0iB1 ASN 348 HD21 0.00 0.35 -0.15 -0.04 7.03 7.19 2p0iB1 ASN 348 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 2p0iB1 SER 349 H 0.19 0.18 -0.18 -0.55 8.46 8.10 2p0iB1 SER 349 HA 0.10 0.20 0.77 -0.75 4.49 4.80 2p0iB1 SER 349 HB2 0.04 0.04 0.06 -0.04 3.95 4.04 2p0iB1 SER 349 HB3 0.07 0.12 -0.04 -0.04 3.93 4.04 2p0iB1 PRO 350 HA -1.15 -0.02 0.45 -0.51 4.44 3.21 2p0iB1 PRO 350 HB2 -0.07 -0.01 0.07 -0.04 2.28 2.23 2p0iB1 PRO 350 HB3 -0.13 0.13 0.10 -0.04 2.02 2.08 2p0iB1 PRO 350 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 2p0iB1 PRO 350 HG3 -0.03 0.09 0.11 -0.04 2.03 2.16 2p0iB1 PRO 350 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2p0iB1 PRO 350 HD3 0.03 0.24 0.24 -0.04 3.65 4.12 2p0iB1 ASP 351 H -0.03 0.06 -0.15 -0.55 8.40 7.74 2p0iB1 ASP 351 HA 0.01 0.21 0.70 -0.75 4.63 4.80 2p0iB1 ASP 351 HB2 -0.03 0.07 0.06 -0.04 2.71 2.77 2p0iB1 ASP 351 HB3 -0.01 0.04 0.04 -0.04 2.70 2.72 2p0iB1 GLY 352 H 0.07 0.31 -0.44 -0.55 8.43 7.82 2p0iB1 GLY 352 HA2 -0.03 0.16 0.32 -0.51 4.01 3.95 2p0iB1 GLY 352 HA3 -0.47 0.06 0.56 -0.51 4.01 3.66 2p0iB1 LYS 353 H -0.03 -0.11 -0.20 -0.55 8.42 7.53 2p0iB1 LYS 353 HA -0.07 0.24 0.69 -0.75 4.32 4.42 2p0iB1 LYS 353 HB2 -0.03 -0.12 -0.07 -0.04 1.87 1.61 2p0iB1 LYS 353 HB3 -0.03 0.04 0.04 -0.04 1.79 1.80 2p0iB1 LYS 353 HG2 -0.07 0.03 -0.08 -0.04 1.46 1.29 2p0iB1 LYS 353 HG3 -0.07 0.14 -0.28 -0.04 1.46 1.21 2p0iB1 LYS 353 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 2p0iB1 LYS 353 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 2p0iB1 LYS 353 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.87 2p0iB1 LYS 353 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.92 2p0iB1 SER 354 H 0.01 -0.03 -0.01 -0.55 8.46 7.89 2p0iB1 SER 354 HA 0.03 0.29 0.48 -0.75 4.49 4.53 2p0iB1 SER 354 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 2p0iB1 SER 354 HB3 0.01 0.09 -0.14 -0.04 3.93 3.86 2p0iB1 VAL 355 H 0.06 0.25 0.05 -0.55 8.24 8.05 2p0iB1 VAL 355 HA 0.16 0.05 1.08 -0.75 4.13 4.66 2p0iB1 VAL 355 HB 0.19 0.08 -0.09 -0.04 2.12 2.26 2p0iB1 VAL 355 HG13 0.22 0.01 -0.23 -0.04 0.97 0.93 2p0iB1 VAL 355 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.80 2p0iB1 LEU 356 H 0.15 0.03 0.06 -0.55 8.37 8.06 2p0iB1 LEU 356 HA 0.08 0.18 0.70 -0.75 4.35 4.55 2p0iB1 LEU 356 HB2 0.09 0.03 -0.08 -0.04 1.64 1.63 2p0iB1 LEU 356 HB3 0.07 0.05 0.10 -0.04 1.64 1.82 2p0iB1 LEU 356 HG 0.10 -0.12 -0.27 -0.04 1.64 1.31 2p0iB1 LEU 356 HD13 0.09 0.04 -0.00 -0.04 0.93 1.01 2p0iB1 LEU 356 HD23 0.06 0.00 -0.19 -0.04 0.89 0.71 2p0iB1 PRO 357 HA 0.15 0.11 0.65 -0.51 4.44 4.84 2p0iB1 PRO 357 HB2 0.11 -0.05 0.01 -0.04 2.28 2.30 2p0iB1 PRO 357 HB3 0.13 0.00 0.08 -0.04 2.02 2.19 2p0iB1 PRO 357 HG2 0.08 0.17 0.07 -0.04 2.03 2.31 2p0iB1 PRO 357 HG3 0.08 0.08 0.04 -0.04 2.03 2.19 2p0iB1 PRO 357 HD2 0.07 0.05 0.18 -0.04 3.68 3.93 2p0iB1 PRO 357 HD3 0.06 0.16 0.15 -0.04 3.65 3.98 2p0iB1 VAL 358 H -0.01 0.15 0.13 -0.55 8.24 7.97 2p0iB1 VAL 358 HA -0.21 0.16 0.35 -0.75 4.13 3.68 2p0iB1 VAL 358 HB -0.49 0.05 0.04 -0.04 2.12 1.68 2p0iB1 VAL 358 HG13 -0.17 -0.01 0.12 -0.04 0.97 0.87 2p0iB1 VAL 358 HG23 -1.60 -0.04 -0.25 -0.04 0.95 -0.98 2p0iB1 PHE 359 H -0.01 0.06 -0.14 -0.55 8.34 7.69 2p0iB1 PHE 359 HA 0.01 0.24 0.61 -0.75 4.62 4.72 2p0iB1 PHE 359 HB2 0.27 -0.04 -0.01 -0.04 3.15 3.34 2p0iB1 PHE 359 HB3 0.03 -0.01 0.09 -0.04 3.06 3.13 2p0iB1 PHE 359 HD2 0.09 0.02 -0.07 -0.04 7.28 7.29 2p0iB1 PHE 359 HE2 -0.18 0.01 -0.04 -0.04 7.38 7.14 2p0iB1 PHE 359 HZ 0.02 0.15 -0.05 -0.04 7.32 7.40 2p0iB1 GLY 360 H 0.07 0.31 -0.74 -0.55 8.43 7.52 2p0iB1 GLY 360 HA2 0.06 0.14 0.25 -0.51 4.01 3.94 2p0iB1 GLY 360 HA3 0.05 0.02 0.35 -0.51 4.01 3.91 2p0iB1 ASP 361 H 0.01 0.17 0.18 -0.55 8.40 8.22 2p0iB1 ASP 361 HA 0.03 0.28 0.77 -0.75 4.63 4.96 2p0iB1 ASP 361 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 2p0iB1 ASP 361 HB3 0.02 -0.00 0.00 -0.04 2.70 2.67 2p0iB1 LEU 362 H -0.07 0.35 -0.23 -0.55 8.37 7.87 2p0iB1 LEU 362 HA -0.23 0.07 0.42 -0.75 4.35 3.86 2p0iB1 LEU 362 HB2 -0.26 0.04 0.07 -0.04 1.64 1.45 2p0iB1 LEU 362 HB3 -0.54 0.02 0.05 -0.04 1.64 1.12 2p0iB1 LEU 362 HG -1.55 -0.05 -0.28 -0.04 1.64 -0.28 2p0iB1 LEU 362 HD13 -0.33 -0.00 -0.05 -0.04 0.93 0.50 2p0iB1 LEU 362 HD23 -0.44 -0.01 -0.09 -0.04 0.89 0.31 2p0iB1 PHE 363 H -0.04 0.14 -0.14 -0.55 8.34 7.75 2p0iB1 PHE 363 HA 0.03 0.13 1.04 -0.75 4.62 5.07 2p0iB1 PHE 363 HB2 0.11 -0.03 -0.03 -0.04 3.15 3.16 2p0iB1 PHE 363 HB3 0.10 -0.03 0.04 -0.04 3.06 3.13 2p0iB1 PHE 363 HD2 0.15 -0.00 -0.35 -0.04 7.28 7.03 2p0iB1 PHE 363 HE2 -0.36 0.02 -0.17 -0.04 7.38 6.83 2p0iB1 PHE 363 HZ -0.13 -0.02 -0.15 -0.04 7.32 6.99 2p0iB1 ILE 364 H 0.20 0.54 0.19 -0.55 8.25 8.64 2p0iB1 ILE 364 HA 0.09 0.18 0.69 -0.75 4.18 4.39 2p0iB1 ILE 364 HB 0.07 0.04 0.05 -0.04 1.89 2.01 2p0iB1 ILE 364 HG12 0.08 0.02 -0.14 -0.04 1.49 1.41 2p0iB1 ILE 364 HG13 0.14 0.13 0.04 -0.04 1.21 1.47 2p0iB1 ILE 364 HG23 0.05 -0.02 0.02 -0.04 0.93 0.93 2p0iB1 ILE 364 HD13 0.08 0.01 -0.12 -0.04 0.88 0.81 2p0iB1 ASP 365 H 0.18 -0.04 -0.13 -0.55 8.40 7.87 2p0iB1 ASP 365 HA 0.08 0.28 0.84 -0.75 4.63 5.07 2p0iB1 ASP 365 HB2 0.07 0.10 0.14 -0.04 2.71 2.97 2p0iB1 ASP 365 HB3 0.07 0.01 -0.17 -0.04 2.70 2.57 2p0iB1 GLU 366 H 0.15 0.06 -0.14 -0.55 8.60 8.13 2p0iB1 GLU 366 HA 0.11 0.11 0.53 -0.75 4.29 4.28 2p0iB1 GLU 366 HB2 0.17 0.02 0.06 -0.04 2.09 2.30 2p0iB1 GLU 366 HB3 0.14 0.06 -0.12 -0.04 1.99 2.03 2p0iB1 GLU 366 HG2 0.18 0.10 0.08 -0.04 2.34 2.66 2p0iB1 GLU 366 HG3 0.36 -0.08 -0.00 -0.04 2.34 2.58 2p0iB1 PRO 367 HA 0.00 0.09 0.74 -0.51 4.44 4.76 2p0iB1 PRO 367 HB2 0.01 -0.05 -0.05 -0.04 2.28 2.15 2p0iB1 PRO 367 HB3 0.03 0.14 0.12 -0.04 2.02 2.28 2p0iB1 PRO 367 HG2 0.32 -0.11 0.09 -0.04 2.03 2.29 2p0iB1 PRO 367 HG3 0.16 0.19 0.09 -0.04 2.03 2.43 2p0iB1 PRO 367 HD2 0.15 -0.10 0.28 -0.04 3.68 3.96 2p0iB1 PRO 367 HD3 0.10 0.38 0.29 -0.04 3.65 4.37 2p0iB1 ILE 368 H -0.11 0.26 0.14 -0.55 8.25 7.99 2p0iB1 ILE 368 HA -0.23 0.16 0.74 -0.75 4.18 4.10 2p0iB1 ILE 368 HB -0.09 -0.00 0.02 -0.04 1.89 1.78 2p0iB1 ILE 368 HG12 0.09 -0.01 -0.19 -0.04 1.49 1.34 2p0iB1 ILE 368 HG13 0.05 -0.03 -0.78 -0.04 1.21 0.41 2p0iB1 ILE 368 HG23 -0.20 0.00 -0.29 -0.04 0.93 0.40 2p0iB1 ILE 368 HD13 0.04 0.00 -0.14 -0.04 0.88 0.74 2p0iB1 PRO 369 HA -0.50 0.23 0.59 -0.51 4.44 4.25 2p0iB1 PRO 369 HB2 -0.76 -0.06 -0.01 -0.04 2.28 1.41 2p0iB1 PRO 369 HB3 -0.97 0.07 -0.28 -0.04 2.02 0.81 2p0iB1 PRO 369 HG2 -0.91 0.06 -0.03 -0.04 2.03 1.10 2p0iB1 PRO 369 HG3 -1.98 0.05 -0.10 -0.04 2.03 -0.03 2p0iB1 PRO 369 HD2 -1.27 0.10 0.03 -0.04 3.68 2.50 2p0iB1 PRO 369 HD3 -0.79 0.14 0.08 -0.04 3.65 3.03 2p0iB1 THR 370 H -0.30 0.44 0.04 -0.55 8.28 7.91 2p0iB1 THR 370 HA -0.19 0.06 0.23 -0.75 4.39 3.74 2p0iB1 THR 370 HB -0.11 0.04 0.04 -0.04 4.32 4.24 2p0iB1 THR 370 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.07 2p0iB1 LYS 371 H -0.35 0.00 -0.21 -0.55 8.42 7.30 2p0iB1 LYS 371 HA -0.18 0.33 0.84 -0.75 4.32 4.56 2p0iB1 LYS 371 HB2 -0.26 -0.08 0.05 -0.04 1.87 1.53 2p0iB1 LYS 371 HB3 0.03 0.07 0.17 -0.04 1.79 2.02 2p0iB1 LYS 371 HG2 -0.06 0.11 0.02 -0.04 1.46 1.49 2p0iB1 LYS 371 HG3 -0.13 -0.10 -0.18 -0.04 1.46 1.01 2p0iB1 LYS 371 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.57 2p0iB1 LYS 371 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2p0iB1 LYS 371 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 2p0iB1 LYS 371 HE3 -0.09 -0.04 -0.02 -0.04 2.99 2.80 2p0iB1 GLY 372 H -0.58 0.35 -0.41 -0.55 8.43 7.24 2p0iB1 GLY 372 HA2 -1.40 0.01 0.18 -0.51 4.01 2.29 2p0iB1 GLY 372 HA3 -0.51 0.28 -0.03 -0.51 4.01 3.24 2p0iB1 TYR 373 H -0.37 0.03 -0.17 -0.55 8.29 7.23 2p0iB1 TYR 373 HA 0.27 0.29 0.79 -0.75 4.56 5.15 2p0iB1 TYR 373 HB2 0.05 0.02 0.03 -0.04 3.06 3.12 2p0iB1 TYR 373 HB3 0.04 0.13 -0.18 -0.04 2.98 2.93 2p0iB1 TYR 373 HD2 -0.05 0.17 -0.30 -0.04 7.15 6.93 2p0iB1 TYR 373 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.65 2p0iB1 LEU 374 H 0.28 0.52 0.27 -0.55 8.37 8.89 2p0iB1 LEU 374 HA -0.18 0.11 0.44 -0.75 4.35 3.97 2p0iB1 LEU 374 HB2 0.05 0.01 -0.01 -0.04 1.64 1.64 2p0iB1 LEU 374 HB3 -0.09 0.02 0.05 -0.04 1.64 1.58 2p0iB1 LEU 374 HG -0.37 0.01 -0.42 -0.04 1.64 0.81 2p0iB1 LEU 374 HD13 -0.41 0.01 -0.23 -0.04 0.93 0.25 2p0iB1 LEU 374 HD23 -0.26 0.00 -0.14 -0.04 0.89 0.46 2p0iB1 THR 375 H -0.04 0.08 0.15 -0.55 8.28 7.92 2p0iB1 THR 375 HA 0.03 0.47 1.12 -0.75 4.39 5.25 2p0iB1 THR 375 HB 0.02 -0.04 0.22 -0.04 4.32 4.47 2p0iB1 THR 375 HG23 0.15 0.03 -0.10 -0.04 1.22 1.26 2p0iB1 THR 376 H -0.05 0.46 0.25 -0.55 8.28 8.39 2p0iB1 THR 376 HA -0.28 0.12 0.57 -0.75 4.39 4.04 2p0iB1 THR 376 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 2p0iB1 THR 376 HG23 -0.23 0.03 0.04 -0.04 1.22 1.02 2p0iB1 ALA 377 H -0.00 0.10 -0.12 -0.55 8.40 7.83 2p0iB1 ALA 377 HA 0.04 0.13 0.44 -0.75 4.34 4.20 2p0iB1 ALA 377 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2p0iB1 ASP 378 H -0.03 0.06 -0.29 -0.55 8.40 7.59 2p0iB1 ASP 378 HA -0.00 0.11 0.48 -0.75 4.63 4.47 2p0iB1 ASP 378 HB2 -0.06 0.12 0.09 -0.04 2.71 2.82 2p0iB1 ASP 378 HB3 -0.04 0.02 0.08 -0.04 2.70 2.71 2p0iB1 LEU 379 H -0.04 0.29 -0.54 -0.55 8.37 7.53 2p0iB1 LEU 379 HA 0.07 0.16 0.67 -0.75 4.35 4.50 2p0iB1 LEU 379 HB2 -0.35 0.10 0.03 -0.04 1.64 1.37 2p0iB1 LEU 379 HB3 -0.42 -0.09 0.11 -0.04 1.64 1.19 2p0iB1 LEU 379 HG -0.20 0.16 -0.07 -0.04 1.64 1.48 2p0iB1 LEU 379 HD13 -0.50 -0.02 -0.20 -0.04 0.93 0.17 2p0iB1 LEU 379 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 2p0iB1 ASP 380 H 0.08 0.28 -0.39 -0.55 8.40 7.82 2p0iB1 ASP 380 HA 0.21 0.06 0.51 -0.75 4.63 4.65 2p0iB1 ASP 380 HB2 0.08 0.13 0.22 -0.04 2.71 3.10 2p0iB1 ASP 380 HB3 0.08 -0.03 0.18 -0.04 2.70 2.89 2p0iB1 LYS 381 H 0.18 0.57 -0.18 -0.55 8.42 8.43 2p0iB1 LYS 381 HA 0.06 0.13 0.46 -0.75 4.32 4.22 2p0iB1 LYS 381 HB2 0.11 0.01 -0.10 -0.04 1.87 1.85 2p0iB1 LYS 381 HB3 0.06 -0.03 -0.01 -0.04 1.79 1.77 2p0iB1 LYS 381 HG2 0.05 -0.06 0.03 -0.04 1.46 1.45 2p0iB1 LYS 381 HG3 0.06 0.16 -0.20 -0.04 1.46 1.44 2p0iB1 LYS 381 HD2 0.08 0.06 -0.06 -0.04 1.69 1.73 2p0iB1 LYS 381 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.68 2p0iB1 LYS 381 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.90 2p0iB1 LYS 381 HE3 0.05 0.03 -0.10 -0.04 2.99 2.93 2p0iB1 PRO 382 HA 0.01 0.13 -0.03 -0.51 4.44 4.04 2p0iB1 PRO 382 HB2 -0.00 -0.05 -0.03 -0.04 2.28 2.16 2p0iB1 PRO 382 HB3 -0.00 0.07 -0.04 -0.04 2.02 2.01 2p0iB1 PRO 382 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 2p0iB1 PRO 382 HG3 0.02 0.10 -0.08 -0.04 2.03 2.03 2p0iB1 PRO 382 HD2 0.03 0.06 0.10 -0.04 3.68 3.82 2p0iB1 PRO 382 HD3 0.04 0.16 0.10 -0.04 3.65 3.91 2p0iB1 GLY 383 H -0.05 0.60 0.22 -0.55 8.43 8.65 2p0iB1 GLY 383 HA2 -0.19 0.04 0.53 -0.51 4.01 3.88 2p0iB1 GLY 383 HA3 -0.13 0.05 0.75 -0.51 4.01 4.18 2p0iB1 PHE 384 H -0.06 0.11 0.29 -0.55 8.34 8.13 2p0iB1 PHE 384 HA -0.53 0.14 0.71 -0.75 4.62 4.19 2p0iB1 PHE 384 HB2 -0.09 0.02 0.18 -0.04 3.15 3.22 2p0iB1 PHE 384 HB3 -0.19 -0.04 0.11 -0.04 3.06 2.90 2p0iB1 PHE 384 HD2 -0.15 0.07 0.02 -0.04 7.28 7.18 2p0iB1 PHE 384 HE2 0.06 0.11 0.09 -0.04 7.38 7.60 2p0iB1 PHE 384 HZ -0.09 -0.02 0.04 -0.04 7.32 7.21 2p0iB1 GLY 385 H -0.02 0.27 -0.15 -0.55 8.43 7.98 2p0iB1 GLY 385 HA2 0.04 0.09 0.06 -0.51 4.01 3.69 2p0iB1 GLY 385 HA3 0.11 0.12 0.08 -0.51 4.01 3.81 2p0iB1 LEU 386 H -0.09 -0.00 -0.22 -0.55 8.37 7.52 2p0iB1 LEU 386 HA -0.07 0.15 0.73 -0.75 4.35 4.41 2p0iB1 LEU 386 HB2 -0.38 -0.03 -0.02 -0.04 1.64 1.17 2p0iB1 LEU 386 HB3 -1.09 -0.06 -0.13 -0.04 1.64 0.33 2p0iB1 LEU 386 HG -0.27 0.16 -0.19 -0.04 1.64 1.30 2p0iB1 LEU 386 HD13 -0.90 -0.02 -0.02 -0.04 0.93 -0.06 2p0iB1 LEU 386 HD23 -0.21 0.02 -0.08 -0.04 0.89 0.58 2p0iB1 THR 387 H 0.16 0.12 0.11 -0.55 8.28 8.13 2p0iB1 THR 387 HA 0.38 0.20 0.85 -0.75 4.39 5.07 2p0iB1 THR 387 HB 0.14 -0.09 0.02 -0.04 4.32 4.35 2p0iB1 THR 387 HG23 0.13 0.05 -0.03 -0.04 1.22 1.32 2p0iB1 ILE 388 H 0.18 0.18 0.05 -0.55 8.25 8.10 2p0iB1 ILE 388 HA 0.12 0.13 0.53 -0.75 4.18 4.21 2p0iB1 ILE 388 HB -0.14 -0.02 0.03 -0.04 1.89 1.72 2p0iB1 ILE 388 HG12 -0.32 0.01 -0.12 -0.04 1.49 1.02 2p0iB1 ILE 388 HG13 -0.62 -0.06 -0.04 -0.04 1.21 0.46 2p0iB1 ILE 388 HG23 -0.22 0.04 -0.18 -0.04 0.93 0.53 2p0iB1 ILE 388 HD13 -0.73 0.01 -0.10 -0.04 0.88 0.01 2p0iB1 ASN 389 H -0.00 0.44 0.32 -0.55 8.53 8.74 2p0iB1 ASN 389 HA 0.02 0.10 0.62 -0.75 4.76 4.75 2p0iB1 ASN 389 HB2 0.00 0.00 -0.33 -0.04 2.88 2.52 2p0iB1 ASN 389 HB3 -0.06 -0.00 0.14 -0.04 2.79 2.83 2p0iB1 ASN 389 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 2p0iB1 ASN 389 HD22 0.00 0.30 -0.04 -0.04 7.74 7.96 2p0iB1 PRO 390 HA -0.05 0.09 0.44 -0.51 4.44 4.41 2p0iB1 PRO 390 HB2 -0.01 0.03 0.03 -0.04 2.28 2.28 2p0iB1 PRO 390 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 2p0iB1 PRO 390 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 2p0iB1 PRO 390 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 2p0iB1 PRO 390 HD2 0.01 0.04 0.23 -0.04 3.68 3.93 2p0iB1 PRO 390 HD3 0.01 0.36 0.31 -0.04 3.65 4.30 2p0iB1 ALA 391 H -0.02 0.13 -0.22 -0.55 8.40 7.75 2p0iB1 ALA 391 HA -0.02 0.15 0.74 -0.75 4.34 4.45 2p0iB1 ALA 391 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2p0iB1 ALA 392 H -0.05 0.29 -0.25 -0.55 8.40 7.84 2p0iB1 ALA 392 HA -0.05 0.10 0.63 -0.75 4.34 4.26 2p0iB1 ALA 392 HB3 -0.09 0.07 0.09 -0.04 1.41 1.43 2p0iB1 ARG 393 H -0.07 0.15 -0.54 -0.55 8.46 7.44 2p0iB1 ARG 393 HA -0.16 0.07 0.39 -0.75 4.34 3.89 2p0iB1 ARG 393 HB2 -0.09 -0.02 0.07 -0.04 1.90 1.82 2p0iB1 ARG 393 HB3 -0.07 0.07 -0.04 -0.04 1.80 1.71 2p0iB1 ARG 393 HG2 -0.16 0.02 0.01 -0.04 1.67 1.50 2p0iB1 ARG 393 HG3 -0.21 -0.03 -0.01 -0.04 1.67 1.38 2p0iB1 ARG 393 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 2p0iB1 ARG 393 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.09 2p0iB1 ALA 394 H -0.05 0.18 -0.31 -0.55 8.40 7.67 2p0iB1 ALA 394 HA -0.02 0.15 0.57 -0.75 4.34 4.28 2p0iB1 ALA 394 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 2p0iB1 LYS 395 H -0.04 0.15 -0.36 -0.55 8.42 7.61 2p0iB1 LYS 395 HA -0.01 0.05 0.51 -0.75 4.32 4.12 2p0iB1 LYS 395 HB2 -0.05 0.29 0.10 -0.04 1.87 2.16 2p0iB1 LYS 395 HB3 -0.01 -0.15 0.04 -0.04 1.79 1.62 2p0iB1 LYS 395 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.40 2p0iB1 LYS 395 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 2p0iB1 LYS 395 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 2p0iB1 LYS 395 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2p0iB1 LYS 395 HE2 -0.05 0.06 0.02 -0.04 2.99 2.98 2p0iB1 LYS 395 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2p0iB1 LEU 396 H -0.07 0.20 -0.49 -0.55 8.37 7.46 2p0iB1 LEU 396 HA 0.04 0.07 0.46 -0.75 4.35 4.17 2p0iB1 LEU 396 HB2 -0.24 0.23 0.14 -0.04 1.64 1.72 2p0iB1 LEU 396 HB3 -0.39 -0.08 -0.11 -0.04 1.64 1.02 2p0iB1 LEU 396 HG -0.21 0.07 0.02 -0.04 1.64 1.47 2p0iB1 LEU 396 HD13 -0.57 -0.02 -0.09 -0.04 0.93 0.21 2p0iB1 LEU 396 HD23 -0.12 -0.03 -0.19 -0.04 0.89 0.51 2p0iB1 ILE 397 H 0.14 0.63 0.36 -0.55 8.25 8.82 2p0iB1 ILE 397 HA 0.13 0.15 0.73 -0.75 4.18 4.43 2p0iB1 ILE 397 HB 0.14 -0.08 0.21 -0.04 1.89 2.12 2p0iB1 ILE 397 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 2p0iB1 ILE 397 HG13 0.05 0.12 -0.04 -0.04 1.21 1.30 2p0iB1 ILE 397 HG23 0.02 0.03 -0.04 -0.04 0.93 0.90 2p0iB1 ILE 397 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2p0iB1 PRO 398 HA -0.09 0.16 0.65 -0.51 4.44 4.64 2p0iB1 PRO 398 HB2 0.09 -0.11 0.09 -0.04 2.28 2.32 2p0iB1 PRO 398 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 2p0iB1 PRO 398 HG2 0.14 0.02 0.11 -0.04 2.03 2.27 2p0iB1 PRO 398 HG3 0.35 0.09 0.09 -0.04 2.03 2.52 2p0iB1 PRO 398 HD2 0.13 0.04 0.26 -0.04 3.68 4.07 2p0iB1 PRO 398 HD3 0.20 0.46 0.36 -0.04 3.65 4.62 2p0iB1 SER 399 H -0.10 0.41 0.29 -0.55 8.46 8.52 2p0iB1 SER 399 HA 0.11 0.12 0.32 -0.75 4.49 4.29 2p0iB1 SER 399 HB2 0.05 -0.01 0.05 -0.04 3.95 3.99 2p0iB1 SER 399 HB3 0.11 -0.01 -0.10 -0.04 3.93 3.89 2p0iB1 ASP 400 H 0.08 0.15 -0.67 -0.55 8.40 7.42 2p0iB1 ASP 400 HA 0.17 0.08 0.11 -0.75 4.63 4.24 2p0iB1 ASP 400 HB2 0.08 0.05 -0.02 -0.04 2.71 2.78 2p0iB1 ASP 400 HB3 0.06 0.04 0.03 -0.04 2.70 2.79 2p0iB1 TYR 401 H 0.28 0.21 -0.23 -0.55 8.29 8.00 2p0iB1 TYR 401 HA 0.00 0.08 0.48 -0.75 4.56 4.37 2p0iB1 TYR 401 HB2 -0.00 0.03 0.10 -0.04 3.06 3.14 2p0iB1 TYR 401 HB3 0.00 0.00 0.09 -0.04 2.98 3.03 2p0iB1 TYR 401 HD2 -0.01 0.06 -0.07 -0.04 7.15 7.09 2p0iB1 TYR 401 HE2 0.00 0.00 -0.05 -0.04 6.85 6.76 2p0iB1 LEU 402 H -0.65 0.42 -0.27 -0.55 8.37 7.33 2p0iB1 LEU 402 HA -0.47 0.10 0.41 -0.75 4.35 3.63 2p0iB1 LEU 402 HB2 -0.97 0.15 0.08 -0.04 1.64 0.86 2p0iB1 LEU 402 HB3 -0.40 -0.01 0.08 -0.04 1.64 1.26 2p0iB1 LEU 402 HG -1.64 -0.08 -0.01 -0.04 1.64 -0.14 2p0iB1 LEU 402 HD13 -0.24 0.01 0.07 -0.04 0.93 0.73 2p0iB1 LEU 402 HD23 -0.33 0.00 -0.01 -0.04 0.89 0.51 2p0iB1 PHE 403 H -0.19 0.28 -0.36 -0.55 8.34 7.52 2p0iB1 PHE 403 HA 0.04 0.20 0.82 -0.75 4.62 4.92 2p0iB1 PHE 403 HB2 -0.09 0.05 0.01 -0.04 3.15 3.08 2p0iB1 PHE 403 HB3 -0.09 -0.01 0.12 -0.04 3.06 3.04 2p0iB1 PHE 403 HD2 -0.23 0.02 -0.06 -0.04 7.28 6.97 2p0iB1 PHE 403 HE2 -0.71 -0.02 -0.08 -0.04 7.38 6.53 2p0iB1 PHE 403 HZ -0.05 0.02 -0.09 -0.04 7.32 7.15 2p0iB1 LYS 404 H 0.03 0.20 -0.27 -0.55 8.42 7.82 2p0iB1 LYS 404 HA 0.06 0.07 0.66 -0.75 4.32 4.36 2p0iB1 LYS 404 HB2 0.07 0.07 0.21 -0.04 1.87 2.17 2p0iB1 LYS 404 HB3 0.05 -0.03 0.17 -0.04 1.79 1.95 2p0iB1 LYS 404 HG2 0.05 -0.05 0.00 -0.04 1.46 1.43 2p0iB1 LYS 404 HG3 0.05 0.02 0.01 -0.04 1.46 1.50 2p0iB1 LYS 404 HD2 0.08 0.18 -0.05 -0.04 1.69 1.86 2p0iB1 LYS 404 HD3 0.08 -0.07 -0.06 -0.04 1.68 1.59 2p0iB1 LYS 404 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2p0iB1 LYS 404 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 2p0iB1 VAL 405 H 0.06 0.35 0.04 -0.55 8.24 8.14 2p0iB1 VAL 405 HA 0.04 0.15 0.63 -0.75 4.13 4.19 2p0iB1 VAL 405 HB 0.08 -0.00 -0.06 -0.04 2.12 2.09 2p0iB1 VAL 405 HG13 0.07 0.04 0.08 -0.04 0.97 1.12 2p0iB1 VAL 405 HG23 0.04 0.03 -0.06 -0.04 0.95 0.92 2p0iB1 PRO 406 HA 0.02 0.07 0.49 -0.51 4.44 4.51 2p0iB1 PRO 406 HB2 0.01 -0.06 0.02 -0.04 2.28 2.21 2p0iB1 PRO 406 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 2p0iB1 PRO 406 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 2p0iB1 PRO 406 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2p0iB1 PRO 406 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 2p0iB1 PRO 406 HD3 0.02 0.29 0.23 -0.04 3.65 4.16 2p0iB1 GLU 407 H 0.01 0.09 0.05 -0.55 8.60 8.21 2p0iB1 GLU 407 HA 0.01 0.27 0.62 -0.75 4.29 4.44 2p0iB1 GLU 407 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 2p0iB1 GLU 407 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 2p0iB1 GLU 407 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 2p0iB1 GLU 407 HG3 0.01 0.11 -0.13 -0.04 2.34 2.29