============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. TYR 7 0.840 -6.130 51.781 12.632 -99.200 -91.000 TYR 11 0.840 -0.738 43.572 13.741 -99.200 -91.000 PHE 25 1.000 -1.291 27.256 3.043 -99.200 -91.000 TRP 51 1.040 5.603 25.796 14.214 -99.200 -91.000 TRP6 51 1.020 5.665 26.106 16.570 -99.200 -91.000 TRP 52 1.040 15.357 24.941 14.275 -99.200 -91.000 TRP6 52 1.020 16.248 24.309 16.370 -99.200 -91.000 TYR 63 0.840 18.376 26.795 6.921 -99.200 -91.000 TRP 65 1.040 13.756 28.996 3.938 -99.200 -91.000 TRP6 65 1.020 13.166 29.547 6.149 -99.200 -91.000 TYR 68 0.840 6.018 28.305 7.813 -99.200 -91.000 PHE 72 1.000 5.785 34.019 5.164 -99.200 -91.000 PHE 88 1.000 15.244 30.064 16.020 -99.200 -91.000 HIS 89 0.900 8.223 28.103 20.446 -99.200 -91.000 TRP 106 1.040 19.095 18.946 12.315 -99.200 -91.000 TRP6 106 1.020 20.793 20.288 13.406 -99.200 -91.000 HIS 115 0.900 20.159 12.437 27.581 -99.200 -91.000 PHE 118 1.000 17.050 17.919 25.010 -99.200 -91.000 TYR 119 0.840 16.241 26.090 29.641 -99.200 -91.000 TYR 130 0.840 14.902 27.917 23.587 -99.200 -91.000 PHE 141 1.000 23.622 22.083 19.759 -99.200 -91.000 HIS 142 0.900 26.160 17.055 13.334 -99.200 -91.000 TYR 150 0.840 18.675 29.277 18.799 -99.200 -91.000 TYR 153 0.840 14.626 29.026 11.215 -99.200 -91.000 PHE 157 1.000 11.508 34.503 7.499 -99.200 -91.000 PHE 164 1.000 6.241 36.285 -0.022 -99.200 -91.000 TYR 185 0.840 16.124 30.139 33.300 -99.200 -91.000 TYR 188 0.840 4.609 28.649 33.095 -99.200 -91.000 TRP 194 1.040 2.943 24.725 37.065 -99.200 -91.000 TRP6 194 1.020 1.280 25.849 35.832 -99.200 -91.000 PHE 196 1.000 -3.471 29.634 37.800 -99.200 -91.000 PHE 202 1.000 14.560 28.834 41.544 -99.200 -91.000 TYR 205 0.840 18.698 22.224 39.904 -99.200 -91.000 TYR 208 0.840 26.951 21.929 28.324 -99.200 -91.000 PHE 213 1.000 25.150 28.812 41.779 -99.200 -91.000 HIS 222 0.900 30.224 33.627 50.205 -99.200 -91.000 TRP 225 1.040 26.995 30.716 49.042 -99.200 -91.000 TRP6 225 1.020 26.960 32.932 48.285 -99.200 -91.000 TYR 234 0.840 8.008 21.075 37.822 -99.200 -91.000 PHE 243 1.000 15.367 30.407 46.506 -99.200 -91.000 PHE 244 1.000 10.450 30.609 45.544 -99.200 -91.000 TYR 250 0.840 12.125 35.663 49.168 -99.200 -91.000 PHE 257 1.000 26.602 35.268 43.095 -99.200 -91.000 PHE 258 1.000 19.297 30.142 41.729 -99.200 -91.000 TRP 261 1.040 24.597 32.207 37.406 -99.200 -91.000 TRP6 261 1.020 23.176 30.318 37.250 -99.200 -91.000 TYR 262 0.840 16.637 30.466 37.178 -99.200 -91.000 HIS 269 0.900 18.732 32.474 25.237 -99.200 -91.000 PHE 281 1.000 14.966 39.066 9.840 -99.200 -91.000 HIS 296 0.900 -2.193 35.329 36.203 -99.200 -91.000 TRP 297 1.040 1.102 31.181 38.579 -99.200 -91.000 TRP6 297 1.020 0.966 31.475 36.222 -99.200 -91.000 TRP 298 1.040 2.082 31.447 43.924 -99.200 -91.000 TRP6 298 1.020 0.692 31.100 45.771 -99.200 -91.000 TYR 299 0.840 2.564 41.896 40.242 -99.200 -91.000 HIS 304 0.900 6.281 39.822 43.322 -99.200 -91.000 TYR 312 0.840 9.933 36.603 32.828 -99.200 -91.000 TYR 313 0.840 16.210 38.791 42.009 -99.200 -91.000 TYR 321 0.840 8.264 41.316 34.772 -99.200 -91.000 HIS 331 0.900 19.497 44.265 20.624 -99.200 -91.000 HIS 332 0.900 17.578 50.801 17.373 -99.200 -91.000 PHE 337 1.000 3.182 41.195 30.293 -99.200 -91.000 TRP 367 1.040 4.095 52.715 26.784 -99.200 -91.000 TRP6 367 1.020 2.032 52.087 27.790 -99.200 -91.000 TYR 382 0.840 -14.094 32.689 21.473 -99.200 -91.000 TYR 387 0.840 -13.361 40.535 22.093 -99.200 -91.000 PHE 410 1.000 4.776 49.667 16.766 -99.200 -91.000 TYR 414 0.840 -9.095 37.155 19.647 -99.200 -91.000 PHE 427 1.000 -15.549 37.798 12.107 -99.200 -91.000 PHE 430 1.000 -11.691 39.786 16.138 -99.200 -91.000 PHE 433 1.000 -10.019 43.533 20.262 -99.200 -91.000 HIS 438 0.900 -8.683 49.131 13.301 -99.200 -91.000 TYR 443 0.840 -7.380 47.986 6.812 -99.200 -91.000 TYR 450 0.840 -2.094 53.019 11.836 -99.200 -91.000 HIS 452 0.900 1.840 51.790 14.692 -99.200 -91.000 PHE 479 1.000 4.129 56.514 32.342 -99.200 -91.000 TRP 481 1.040 -3.903 50.745 32.879 -99.200 -91.000 TRP6 481 1.020 -1.588 51.182 32.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1byaA1 SER 5 HA -0.02 -0.08 0.10 -0.75 4.49 3.74 1byaA1 SER 5 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 1byaA1 SER 5 HB3 -0.02 0.08 0.08 -0.04 3.93 4.03 1byaA1 ASN 6 H -0.02 0.08 0.07 -0.55 8.53 8.11 1byaA1 ASN 6 HA -0.02 0.07 0.55 -0.75 4.76 4.60 1byaA1 ASN 6 HB2 -0.02 0.02 0.14 -0.04 2.88 2.98 1byaA1 ASN 6 HB3 -0.02 0.00 0.08 -0.04 2.79 2.81 1byaA1 ASN 6 HD21 -0.03 0.00 0.03 -0.04 7.03 6.99 1byaA1 ASN 6 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 1byaA1 MET 7 H -0.02 0.14 0.20 -0.55 8.47 8.24 1byaA1 MET 7 HA -0.02 0.23 0.36 -0.75 4.52 4.33 1byaA1 MET 7 HB2 -0.02 -0.12 0.09 -0.04 2.15 2.06 1byaA1 MET 7 HB3 -0.02 0.12 -0.13 -0.04 2.03 1.96 1byaA1 MET 7 HG2 -0.02 0.04 0.11 -0.04 2.63 2.72 1byaA1 MET 7 HG3 -0.02 -0.04 0.05 -0.04 2.56 2.50 1byaA1 MET 7 HE3 -0.03 0.03 0.01 -0.04 2.10 2.08 1byaA1 LEU 8 H -0.02 -0.09 -0.60 -0.55 8.37 7.12 1byaA1 LEU 8 HA -0.01 0.13 0.44 -0.75 4.35 4.16 1byaA1 LEU 8 HB2 -0.04 -0.09 0.05 -0.04 1.64 1.53 1byaA1 LEU 8 HB3 -0.03 0.02 0.02 -0.04 1.64 1.62 1byaA1 LEU 8 HG -0.04 0.07 -0.17 -0.04 1.64 1.46 1byaA1 LEU 8 HD13 -0.15 -0.00 -0.00 -0.04 0.93 0.74 1byaA1 LEU 8 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1byaA1 LEU 9 H -0.01 0.55 -0.31 -0.55 8.37 8.05 1byaA1 LEU 9 HA 0.04 0.01 0.24 -0.75 4.35 3.89 1byaA1 LEU 9 HB2 -0.01 0.26 -0.18 -0.04 1.64 1.67 1byaA1 LEU 9 HB3 -0.01 -0.04 -0.22 -0.04 1.64 1.33 1byaA1 LEU 9 HG -0.00 -0.02 -0.06 -0.04 1.64 1.52 1byaA1 LEU 9 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1byaA1 LEU 9 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.76 1byaA1 ASN 10 H -0.01 0.42 -0.65 -0.55 8.53 7.74 1byaA1 ASN 10 HA -0.03 0.07 0.73 -0.75 4.76 4.77 1byaA1 ASN 10 HB2 -0.04 0.22 0.08 -0.04 2.88 3.10 1byaA1 ASN 10 HB3 -0.05 -0.10 0.10 -0.04 2.79 2.69 1byaA1 ASN 10 HD21 -0.04 0.55 0.16 -0.04 7.03 7.66 1byaA1 ASN 10 HD22 -0.03 0.03 0.16 -0.04 7.74 7.86 1byaA1 TYR 11 H 0.01 0.54 -0.08 -0.55 8.29 8.21 1byaA1 TYR 11 HA -0.23 -0.00 0.40 -0.75 4.56 3.97 1byaA1 TYR 11 HB2 -0.34 -0.01 0.15 -0.04 3.06 2.82 1byaA1 TYR 11 HB3 -0.71 0.01 0.11 -0.04 2.98 2.35 1byaA1 TYR 11 HD2 -0.79 0.05 -0.28 -0.04 7.15 6.08 1byaA1 TYR 11 HE2 -0.69 0.03 -0.10 -0.04 6.85 6.06 1byaA1 VAL 12 H -0.27 0.46 0.20 -0.55 8.24 8.08 1byaA1 VAL 12 HA -0.10 0.28 0.81 -0.75 4.13 4.36 1byaA1 VAL 12 HB -0.12 0.01 0.18 -0.04 2.12 2.16 1byaA1 VAL 12 HG13 0.01 -0.04 -0.19 -0.04 0.97 0.70 1byaA1 VAL 12 HG23 0.01 0.10 -0.05 -0.04 0.95 0.97 1byaA1 PRO 13 HA -0.14 0.07 0.47 -0.51 4.44 4.33 1byaA1 PRO 13 HB2 -0.32 -0.12 -0.23 -0.04 2.28 1.57 1byaA1 PRO 13 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 1byaA1 PRO 13 HG2 0.17 -0.07 0.13 -0.04 2.03 2.22 1byaA1 PRO 13 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 1byaA1 PRO 13 HD2 -0.04 0.22 0.11 -0.04 3.68 3.92 1byaA1 PRO 13 HD3 -0.33 0.24 0.02 -0.04 3.65 3.53 1byaA1 VAL 14 H -0.31 0.15 0.23 -0.55 8.24 7.75 1byaA1 VAL 14 HA -0.15 0.25 1.00 -0.75 4.13 4.48 1byaA1 VAL 14 HB -0.39 -0.03 0.12 -0.04 2.12 1.78 1byaA1 VAL 14 HG13 -0.21 -0.03 -0.16 -0.04 0.97 0.53 1byaA1 VAL 14 HG23 -0.59 0.05 -0.20 -0.04 0.95 0.17 1byaA1 TYR 15 H 0.17 0.52 0.34 -0.55 8.29 8.77 1byaA1 TYR 15 HA 0.11 0.35 0.75 -0.75 4.56 5.02 1byaA1 TYR 15 HB2 0.11 -0.09 -0.17 -0.04 3.06 2.87 1byaA1 TYR 15 HB3 0.10 -0.07 -0.31 -0.04 2.98 2.66 1byaA1 TYR 15 HD2 0.09 -0.07 -0.40 -0.04 7.15 6.73 1byaA1 TYR 15 HE2 0.08 0.09 -0.27 -0.04 6.85 6.70 1byaA1 VAL 16 H 0.25 0.38 0.34 -0.55 8.24 8.66 1byaA1 VAL 16 HA 0.34 0.22 0.99 -0.75 4.13 4.92 1byaA1 VAL 16 HB 0.19 0.04 0.04 -0.04 2.12 2.35 1byaA1 VAL 16 HG13 0.20 -0.00 -0.23 -0.04 0.97 0.90 1byaA1 VAL 16 HG23 0.33 0.00 -0.23 -0.04 0.95 1.01 1byaA1 MET 17 H 0.24 0.29 0.06 -0.55 8.47 8.52 1byaA1 MET 17 HA 0.14 0.11 0.91 -0.75 4.52 4.93 1byaA1 MET 17 HB2 0.12 0.07 0.01 -0.04 2.15 2.30 1byaA1 MET 17 HB3 0.14 -0.14 0.28 -0.04 2.03 2.26 1byaA1 MET 17 HG2 0.10 -0.14 0.02 -0.04 2.63 2.57 1byaA1 MET 17 HG3 0.12 0.28 -0.08 -0.04 2.56 2.83 1byaA1 MET 17 HE3 0.08 -0.02 -0.21 -0.04 2.10 1.92 1byaA1 LEU 18 H 0.12 0.53 0.35 -0.55 8.37 8.82 1byaA1 LEU 18 HA 0.11 0.11 0.56 -0.75 4.35 4.38 1byaA1 LEU 18 HB2 0.12 -0.08 0.09 -0.04 1.64 1.74 1byaA1 LEU 18 HB3 0.11 0.01 0.10 -0.04 1.64 1.82 1byaA1 LEU 18 HG 0.11 0.06 -0.01 -0.04 1.64 1.76 1byaA1 LEU 18 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.90 1byaA1 LEU 18 HD23 0.10 0.01 -0.08 -0.04 0.89 0.88 1byaA1 PRO 19 HA 0.11 -0.03 0.34 -0.51 4.44 4.35 1byaA1 PRO 19 HB2 0.09 0.01 -0.00 -0.04 2.28 2.34 1byaA1 PRO 19 HB3 0.08 -0.00 0.09 -0.04 2.02 2.15 1byaA1 PRO 19 HG2 0.08 -0.01 0.11 -0.04 2.03 2.18 1byaA1 PRO 19 HG3 0.08 0.27 0.16 -0.04 2.03 2.49 1byaA1 PRO 19 HD2 0.10 0.09 0.26 -0.04 3.68 4.10 1byaA1 PRO 19 HD3 0.10 0.23 0.26 -0.04 3.65 4.20 1byaA1 LEU 20 H 0.12 0.07 0.17 -0.55 8.37 8.18 1byaA1 LEU 20 HA 0.24 0.05 0.51 -0.75 4.35 4.40 1byaA1 LEU 20 HB2 0.09 -0.01 0.15 -0.04 1.64 1.83 1byaA1 LEU 20 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.62 1byaA1 LEU 20 HG 0.18 -0.03 0.06 -0.04 1.64 1.82 1byaA1 LEU 20 HD13 0.29 0.02 0.05 -0.04 0.93 1.25 1byaA1 LEU 20 HD23 0.11 -0.00 0.06 -0.04 0.89 1.02 1byaA1 GLY 21 H 0.21 0.11 0.16 -0.55 8.43 8.37 1byaA1 GLY 21 HA2 0.05 0.11 0.29 -0.51 4.01 3.96 1byaA1 GLY 21 HA3 0.04 0.07 0.34 -0.51 4.01 3.94 1byaA1 VAL 22 H 0.14 0.27 -0.22 -0.55 8.24 7.88 1byaA1 VAL 22 HA 0.13 0.02 0.35 -0.75 4.13 3.88 1byaA1 VAL 22 HB 0.11 0.17 0.07 -0.04 2.12 2.44 1byaA1 VAL 22 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 1byaA1 VAL 22 HG23 0.16 -0.01 0.02 -0.04 0.95 1.08 1byaA1 VAL 23 H 0.05 0.08 -0.28 -0.55 8.24 7.53 1byaA1 VAL 23 HA 0.05 0.30 0.82 -0.75 4.13 4.54 1byaA1 VAL 23 HB -0.10 0.03 -0.16 -0.04 2.12 1.86 1byaA1 VAL 23 HG13 -0.73 0.01 -0.23 -0.04 0.97 -0.02 1byaA1 VAL 23 HG23 -0.10 -0.03 -0.16 -0.04 0.95 0.62 1byaA1 ASN 24 H 0.04 0.41 0.18 -0.55 8.53 8.62 1byaA1 ASN 24 HA 0.01 0.19 0.85 -0.75 4.76 5.05 1byaA1 ASN 24 HB2 -0.00 0.00 0.17 -0.04 2.88 3.01 1byaA1 ASN 24 HB3 0.03 0.18 0.13 -0.04 2.79 3.08 1byaA1 ASN 24 HD21 0.01 0.06 -0.02 -0.04 7.03 7.04 1byaA1 ASN 24 HD22 0.01 0.08 0.02 -0.04 7.74 7.82 1byaA1 VAL 25 H -0.03 0.22 0.18 -0.55 8.24 8.06 1byaA1 VAL 25 HA -0.03 0.07 0.18 -0.75 4.13 3.59 1byaA1 VAL 25 HB -0.03 0.03 -0.28 -0.04 2.12 1.81 1byaA1 VAL 25 HG13 -0.06 0.02 0.11 -0.04 0.97 0.99 1byaA1 VAL 25 HG23 -0.07 -0.00 0.13 -0.04 0.95 0.97 1byaA1 ASP 26 H 0.01 -0.08 -0.78 -0.55 8.40 7.00 1byaA1 ASP 26 HA 0.01 0.30 1.02 -0.75 4.63 5.20 1byaA1 ASP 26 HB2 0.01 -0.08 -0.01 -0.04 2.71 2.59 1byaA1 ASP 26 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 1byaA1 ASN 27 H 0.04 0.88 0.03 -0.55 8.53 8.94 1byaA1 ASN 27 HA 0.06 -0.03 0.24 -0.75 4.76 4.28 1byaA1 ASN 27 HB2 0.05 0.09 -0.28 -0.04 2.88 2.70 1byaA1 ASN 27 HB3 0.04 0.09 0.29 -0.04 2.79 3.17 1byaA1 ASN 27 HD21 0.02 0.32 0.16 -0.04 7.03 7.49 1byaA1 ASN 27 HD22 0.03 0.05 0.07 -0.04 7.74 7.85 1byaA1 VAL 28 H 0.04 0.05 -0.06 -0.55 8.24 7.71 1byaA1 VAL 28 HA 0.06 0.23 1.01 -0.75 4.13 4.68 1byaA1 VAL 28 HB 0.03 -0.12 -0.06 -0.04 2.12 1.92 1byaA1 VAL 28 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.71 1byaA1 VAL 28 HG23 0.03 0.07 -0.25 -0.04 0.95 0.76 1byaA1 PHE 29 H 0.15 0.21 0.09 -0.55 8.34 8.24 1byaA1 PHE 29 HA -0.06 0.19 0.89 -0.75 4.62 4.88 1byaA1 PHE 29 HB2 -0.08 0.02 0.12 -0.04 3.15 3.17 1byaA1 PHE 29 HB3 -0.03 0.01 0.23 -0.04 3.06 3.23 1byaA1 PHE 29 HD2 -0.02 0.13 0.02 -0.04 7.28 7.36 1byaA1 PHE 29 HE2 0.01 0.05 -0.11 -0.04 7.38 7.28 1byaA1 PHE 29 HZ 0.02 0.04 -0.07 -0.04 7.32 7.27 1byaA1 GLU 30 H 0.20 0.39 0.26 -0.55 8.60 8.91 1byaA1 GLU 30 HA -0.03 0.03 0.16 -0.75 4.29 3.70 1byaA1 GLU 30 HB2 0.05 -0.00 0.09 -0.04 2.09 2.19 1byaA1 GLU 30 HB3 -0.00 -0.02 -0.14 -0.04 1.99 1.79 1byaA1 GLU 30 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 1byaA1 GLU 30 HG3 0.06 0.11 0.05 -0.04 2.34 2.52 1byaA1 ASP 31 H -0.12 0.15 -0.02 -0.55 8.40 7.86 1byaA1 ASP 31 HA -0.17 0.26 0.78 -0.75 4.63 4.74 1byaA1 ASP 31 HB2 -0.05 0.13 -0.07 -0.04 2.71 2.68 1byaA1 ASP 31 HB3 -0.03 -0.01 0.18 -0.04 2.70 2.81 1byaA1 PRO 32 HA -0.44 0.09 0.15 -0.51 4.44 3.72 1byaA1 PRO 32 HB2 -0.20 0.07 0.00 -0.04 2.28 2.11 1byaA1 PRO 32 HB3 -0.46 0.08 0.05 -0.04 2.02 1.65 1byaA1 PRO 32 HG2 -0.28 0.07 0.04 -0.04 2.03 1.81 1byaA1 PRO 32 HG3 -0.75 0.12 -0.01 -0.04 2.03 1.35 1byaA1 PRO 32 HD2 -0.28 0.23 -0.06 -0.04 3.68 3.54 1byaA1 PRO 32 HD3 -0.63 0.15 -0.53 -0.04 3.65 2.61 1byaA1 ASP 33 H -0.12 0.15 -0.20 -0.55 8.40 7.68 1byaA1 ASP 33 HA -0.03 0.20 0.31 -0.75 4.63 4.35 1byaA1 ASP 33 HB2 -0.04 0.01 -0.02 -0.04 2.71 2.62 1byaA1 ASP 33 HB3 -0.03 0.06 0.07 -0.04 2.70 2.77 1byaA1 GLY 34 H -0.05 0.11 -0.34 -0.55 8.43 7.60 1byaA1 GLY 34 HA2 -0.01 0.11 0.49 -0.51 4.01 4.09 1byaA1 GLY 34 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 1byaA1 LEU 35 H 0.03 0.56 0.07 -0.55 8.37 8.48 1byaA1 LEU 35 HA 0.07 0.03 0.39 -0.75 4.35 4.08 1byaA1 LEU 35 HB2 0.19 -0.01 0.09 -0.04 1.64 1.87 1byaA1 LEU 35 HB3 0.20 0.10 0.01 -0.04 1.64 1.91 1byaA1 LEU 35 HG 0.14 0.03 -0.12 -0.04 1.64 1.65 1byaA1 LEU 35 HD13 0.11 -0.01 0.06 -0.04 0.93 1.05 1byaA1 LEU 35 HD23 0.27 0.00 -0.05 -0.04 0.89 1.07 1byaA1 LYS 36 H 0.04 0.29 -0.53 -0.55 8.42 7.66 1byaA1 LYS 36 HA 0.06 0.06 0.33 -0.75 4.32 4.02 1byaA1 LYS 36 HB2 0.05 0.04 0.10 -0.04 1.87 2.02 1byaA1 LYS 36 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 1byaA1 LYS 36 HG2 0.02 0.01 -0.40 -0.04 1.46 1.04 1byaA1 LYS 36 HG3 0.04 0.01 -0.04 -0.04 1.46 1.42 1byaA1 LYS 36 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 1byaA1 LYS 36 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.58 1byaA1 LYS 36 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 1byaA1 LYS 36 HE3 0.04 0.05 -0.05 -0.04 2.99 2.99 1byaA1 GLU 37 H 0.00 0.38 -0.11 -0.55 8.60 8.33 1byaA1 GLU 37 HA -0.00 0.08 0.52 -0.75 4.29 4.13 1byaA1 GLU 37 HB2 -0.02 -0.00 0.03 -0.04 2.09 2.05 1byaA1 GLU 37 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.00 1byaA1 GLU 37 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.35 1byaA1 GLU 37 HG3 -0.01 0.28 0.29 -0.04 2.34 2.86 1byaA1 GLN 38 H 0.00 0.37 -0.31 -0.55 8.47 7.99 1byaA1 GLN 38 HA -0.05 0.01 0.44 -0.75 4.36 4.01 1byaA1 GLN 38 HB2 0.03 0.13 0.16 -0.04 2.15 2.43 1byaA1 GLN 38 HB3 0.00 -0.04 -0.03 -0.04 2.02 1.91 1byaA1 GLN 38 HG2 -0.04 -0.05 -0.04 -0.04 2.40 2.24 1byaA1 GLN 38 HG3 -0.00 0.23 0.02 -0.04 2.39 2.60 1byaA1 GLN 38 HE21 0.00 -0.10 -0.13 -0.04 6.97 6.70 1byaA1 GLN 38 HE22 -0.04 0.01 -0.16 -0.04 7.69 7.46 1byaA1 LEU 39 H 0.04 0.84 0.04 -0.55 8.37 8.74 1byaA1 LEU 39 HA 0.06 -0.01 0.32 -0.75 4.35 3.96 1byaA1 LEU 39 HB2 0.06 0.07 0.11 -0.04 1.64 1.84 1byaA1 LEU 39 HB3 0.06 0.08 -0.08 -0.04 1.64 1.65 1byaA1 LEU 39 HG 0.07 0.05 -0.06 -0.04 1.64 1.66 1byaA1 LEU 39 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 1byaA1 LEU 39 HD23 0.10 -0.01 -0.22 -0.04 0.89 0.72 1byaA1 LEU 40 H 0.02 0.40 -0.38 -0.55 8.37 7.86 1byaA1 LEU 40 HA 0.02 0.13 0.46 -0.75 4.35 4.21 1byaA1 LEU 40 HB2 0.00 0.05 0.12 -0.04 1.64 1.78 1byaA1 LEU 40 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1byaA1 LEU 40 HG 0.03 0.11 0.05 -0.04 1.64 1.78 1byaA1 LEU 40 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1byaA1 LEU 40 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 1byaA1 GLN 41 H -0.01 0.45 -0.18 -0.55 8.47 8.18 1byaA1 GLN 41 HA 0.01 -0.00 0.54 -0.75 4.36 4.15 1byaA1 GLN 41 HB2 -0.08 0.25 0.28 -0.04 2.15 2.55 1byaA1 GLN 41 HB3 -0.29 -0.08 0.01 -0.04 2.02 1.62 1byaA1 GLN 41 HG2 -0.07 0.12 0.09 -0.04 2.40 2.50 1byaA1 GLN 41 HG3 -0.15 -0.13 -0.01 -0.04 2.39 2.06 1byaA1 GLN 41 HE21 -0.37 -0.00 0.01 -0.04 6.97 6.57 1byaA1 GLN 41 HE22 -0.38 -0.04 0.01 -0.04 7.69 7.24 1byaA1 LEU 42 H 0.07 0.54 -0.19 -0.55 8.37 8.24 1byaA1 LEU 42 HA 0.29 -0.04 0.33 -0.75 4.35 4.17 1byaA1 LEU 42 HB2 0.08 0.18 0.16 -0.04 1.64 2.02 1byaA1 LEU 42 HB3 0.09 0.06 -0.11 -0.04 1.64 1.64 1byaA1 LEU 42 HG 0.15 -0.01 -0.07 -0.04 1.64 1.67 1byaA1 LEU 42 HD13 0.18 -0.02 -0.07 -0.04 0.93 0.97 1byaA1 LEU 42 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.78 1byaA1 ARG 43 H 0.03 0.50 -0.08 -0.55 8.46 8.37 1byaA1 ARG 43 HA -0.11 0.13 0.44 -0.75 4.34 4.04 1byaA1 ARG 43 HB2 -0.03 0.07 0.06 -0.04 1.90 1.95 1byaA1 ARG 43 HB3 -0.00 -0.01 0.21 -0.04 1.80 1.96 1byaA1 ARG 43 HG2 -0.02 0.02 0.09 -0.04 1.67 1.73 1byaA1 ARG 43 HG3 -0.07 -0.13 -0.04 -0.04 1.67 1.39 1byaA1 ARG 43 HD2 -0.06 0.23 0.12 -0.04 3.22 3.47 1byaA1 ARG 43 HD3 -0.04 -0.14 0.09 -0.04 3.22 3.10 1byaA1 ALA 44 H 0.04 0.28 -0.50 -0.55 8.40 7.67 1byaA1 ALA 44 HA -0.02 0.07 0.16 -0.75 4.34 3.80 1byaA1 ALA 44 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 1byaA1 ALA 45 H 0.10 0.30 -0.12 -0.55 8.40 8.13 1byaA1 ALA 45 HA -0.04 -0.01 0.58 -0.75 4.34 4.11 1byaA1 ALA 45 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1byaA1 GLY 46 H -0.08 0.33 -0.42 -0.55 8.43 7.71 1byaA1 GLY 46 HA2 -0.18 0.08 0.20 -0.51 4.01 3.61 1byaA1 GLY 46 HA3 -0.02 0.09 0.58 -0.51 4.01 4.15 1byaA1 VAL 47 H -0.06 0.29 -0.02 -0.55 8.24 7.90 1byaA1 VAL 47 HA -0.09 -0.01 0.45 -0.75 4.13 3.73 1byaA1 VAL 47 HB 0.04 -0.01 -0.18 -0.04 2.12 1.92 1byaA1 VAL 47 HG13 0.06 -0.04 -0.12 -0.04 0.97 0.84 1byaA1 VAL 47 HG23 0.13 -0.03 -0.09 -0.04 0.95 0.93 1byaA1 ASP 48 H -0.07 0.19 0.35 -0.55 8.40 8.32 1byaA1 ASP 48 HA 0.29 0.16 0.54 -0.75 4.63 4.87 1byaA1 ASP 48 HB2 -0.40 -0.08 0.13 -0.04 2.71 2.31 1byaA1 ASP 48 HB3 0.06 0.03 0.06 -0.04 2.70 2.82 1byaA1 GLY 49 H -0.05 0.34 0.15 -0.55 8.43 8.32 1byaA1 GLY 49 HA2 0.15 0.08 0.63 -0.51 4.01 4.36 1byaA1 GLY 49 HA3 0.35 -0.00 0.20 -0.51 4.01 4.05 1byaA1 VAL 50 H 0.19 0.73 0.30 -0.55 8.24 8.92 1byaA1 VAL 50 HA 0.21 0.00 0.91 -0.75 4.13 4.50 1byaA1 VAL 50 HB 0.12 -0.08 0.08 -0.04 2.12 2.20 1byaA1 VAL 50 HG13 0.12 -0.00 -0.21 -0.04 0.97 0.84 1byaA1 VAL 50 HG23 0.08 0.03 -0.14 -0.04 0.95 0.87 1byaA1 MET 51 H 0.13 0.40 0.32 -0.55 8.47 8.77 1byaA1 MET 51 HA 0.02 0.28 0.99 -0.75 4.52 5.06 1byaA1 MET 51 HB2 0.05 0.02 -0.22 -0.04 2.15 1.96 1byaA1 MET 51 HB3 0.09 -0.09 -0.01 -0.04 2.03 1.97 1byaA1 MET 51 HG2 0.00 -0.05 -0.24 -0.04 2.63 2.30 1byaA1 MET 51 HG3 -0.03 0.10 -0.10 -0.04 2.56 2.49 1byaA1 MET 51 HE3 -0.02 0.01 -0.22 -0.04 2.10 1.83 1byaA1 VAL 52 H 0.02 0.65 0.32 -0.55 8.24 8.68 1byaA1 VAL 52 HA 0.09 0.10 0.84 -0.75 4.13 4.40 1byaA1 VAL 52 HB 0.14 0.04 -0.13 -0.04 2.12 2.13 1byaA1 VAL 52 HG13 0.26 0.02 -0.14 -0.04 0.97 1.06 1byaA1 VAL 52 HG23 0.24 0.04 -0.00 -0.04 0.95 1.19 1byaA1 ASP 53 H 0.04 0.11 0.14 -0.55 8.40 8.15 1byaA1 ASP 53 HA -0.35 0.13 0.77 -0.75 4.63 4.42 1byaA1 ASP 53 HB2 -0.19 -0.06 0.15 -0.04 2.71 2.58 1byaA1 ASP 53 HB3 -1.99 -0.03 -0.07 -0.04 2.70 0.56 1byaA1 VAL 54 H -0.42 0.60 0.27 -0.55 8.24 8.14 1byaA1 VAL 54 HA -0.53 0.14 0.94 -0.75 4.13 3.92 1byaA1 VAL 54 HB -0.20 0.04 0.23 -0.04 2.12 2.15 1byaA1 VAL 54 HG13 -0.26 -0.00 -0.07 -0.04 0.97 0.60 1byaA1 VAL 54 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 1byaA1 TRP 55 H -0.02 0.20 -0.07 -0.55 7.97 7.53 1byaA1 TRP 55 HA -0.01 0.14 0.44 -0.75 4.62 4.43 1byaA1 TRP 55 HB2 0.12 -0.02 0.09 -0.04 3.23 3.38 1byaA1 TRP 55 HB3 0.03 -0.00 -0.03 -0.04 3.23 3.18 1byaA1 TRP 55 HD1 0.21 0.05 0.04 -0.04 7.22 7.48 1byaA1 TRP 55 HE1 0.10 -0.08 0.07 -0.04 10.20 10.24 1byaA1 TRP 55 HE3 -0.19 0.16 0.02 -0.04 7.59 7.55 1byaA1 TRP 55 HZ2 0.05 -0.02 0.01 -0.04 7.44 7.44 1byaA1 TRP 55 HZ3 -0.59 0.13 -0.41 -0.04 7.13 6.22 1byaA1 TRP 55 HH2 0.10 0.01 -0.06 -0.04 7.19 7.20 1byaA1 TRP 56 H 0.23 0.74 0.36 -0.55 7.97 8.75 1byaA1 TRP 56 HA 0.06 0.04 0.31 -0.75 4.62 4.28 1byaA1 TRP 56 HB2 -0.45 0.03 -0.00 -0.04 3.23 2.76 1byaA1 TRP 56 HB3 0.00 0.03 0.23 -0.04 3.23 3.45 1byaA1 TRP 56 HD1 0.23 -0.07 0.12 -0.04 7.22 7.46 1byaA1 TRP 56 HE1 0.34 0.01 -0.02 -0.04 10.20 10.50 1byaA1 TRP 56 HE3 0.16 0.01 -0.10 -0.04 7.59 7.62 1byaA1 TRP 56 HZ2 -0.26 0.01 -0.04 -0.04 7.44 7.11 1byaA1 TRP 56 HZ3 -0.02 0.02 -0.01 -0.04 7.13 7.07 1byaA1 TRP 56 HH2 -0.39 -0.02 -0.03 -0.04 7.19 6.71 1byaA1 GLY 57 H 0.27 0.11 -0.36 -0.55 8.43 7.91 1byaA1 GLY 57 HA2 -0.39 0.01 0.20 -0.51 4.01 3.32 1byaA1 GLY 57 HA3 -0.13 0.35 0.26 -0.51 4.01 3.98 1byaA1 ILE 58 H 0.24 0.34 -0.34 -0.55 8.25 7.94 1byaA1 ILE 58 HA 0.06 0.23 0.82 -0.75 4.18 4.54 1byaA1 ILE 58 HB 0.32 0.07 0.09 -0.04 1.89 2.34 1byaA1 ILE 58 HG12 0.06 0.01 -0.12 -0.04 1.49 1.40 1byaA1 ILE 58 HG13 0.12 -0.07 -0.18 -0.04 1.21 1.04 1byaA1 ILE 58 HG23 0.18 -0.00 -0.18 -0.04 0.93 0.89 1byaA1 ILE 58 HD13 0.26 -0.02 -0.17 -0.04 0.88 0.91 1byaA1 ILE 59 H 0.21 0.30 -0.06 -0.55 8.25 8.16 1byaA1 ILE 59 HA -0.03 0.09 0.54 -0.75 4.18 4.03 1byaA1 ILE 59 HB 0.20 0.10 0.05 -0.04 1.89 2.21 1byaA1 ILE 59 HG12 -0.45 0.05 -0.08 -0.04 1.49 0.97 1byaA1 ILE 59 HG13 0.07 -0.06 -0.10 -0.04 1.21 1.08 1byaA1 ILE 59 HG23 -0.86 -0.03 -0.17 -0.04 0.93 -0.16 1byaA1 ILE 59 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.71 1byaA1 GLU 60 H 0.29 0.50 0.00 -0.55 8.60 8.85 1byaA1 GLU 60 HA 0.13 0.36 0.78 -0.75 4.29 4.80 1byaA1 GLU 60 HB2 0.80 -0.03 0.02 -0.04 2.09 2.84 1byaA1 GLU 60 HB3 0.68 0.01 0.11 -0.04 1.99 2.76 1byaA1 GLU 60 HG2 0.50 0.05 0.03 -0.04 2.34 2.88 1byaA1 GLU 60 HG3 -0.11 -0.01 -0.03 -0.04 2.34 2.16 1byaA1 LEU 61 H 0.09 0.28 -0.70 -0.55 8.37 7.49 1byaA1 LEU 61 HA 0.07 -0.04 0.28 -0.75 4.35 3.90 1byaA1 LEU 61 HB2 0.01 0.21 -0.05 -0.04 1.64 1.78 1byaA1 LEU 61 HB3 0.04 0.09 0.03 -0.04 1.64 1.76 1byaA1 LEU 61 HG 0.05 0.01 -0.46 -0.04 1.64 1.19 1byaA1 LEU 61 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.95 1byaA1 LEU 61 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 1byaA1 LYS 62 H 0.05 0.18 -0.03 -0.55 8.42 8.07 1byaA1 LYS 62 HA 0.06 0.05 0.45 -0.75 4.32 4.13 1byaA1 LYS 62 HB2 -0.01 0.04 0.06 -0.04 1.87 1.92 1byaA1 LYS 62 HB3 -0.04 0.02 -0.16 -0.04 1.79 1.57 1byaA1 LYS 62 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 1byaA1 LYS 62 HG3 0.01 -0.01 0.01 -0.04 1.46 1.44 1byaA1 LYS 62 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 1byaA1 LYS 62 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 1byaA1 LYS 62 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1byaA1 LYS 62 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1byaA1 GLY 63 H -0.06 0.27 -0.27 -0.55 8.43 7.84 1byaA1 GLY 63 HA2 -0.66 0.01 0.07 -0.51 4.01 2.92 1byaA1 GLY 63 HA3 -0.35 0.12 0.58 -0.51 4.01 3.85 1byaA1 PRO 64 HA -0.79 -0.01 0.39 -0.51 4.44 3.52 1byaA1 PRO 64 HB2 -0.38 0.06 -0.01 -0.04 2.28 1.90 1byaA1 PRO 64 HB3 -0.60 0.05 0.05 -0.04 2.02 1.48 1byaA1 PRO 64 HG2 -0.58 0.06 0.07 -0.04 2.03 1.55 1byaA1 PRO 64 HG3 -0.91 0.04 0.02 -0.04 2.03 1.14 1byaA1 PRO 64 HD2 -0.66 0.14 0.18 -0.04 3.68 3.30 1byaA1 PRO 64 HD3 -1.43 0.09 0.10 -0.04 3.65 2.38 1byaA1 LYS 65 H -0.25 0.10 0.17 -0.55 8.42 7.89 1byaA1 LYS 65 HA -0.83 -0.02 0.25 -0.75 4.32 2.97 1byaA1 LYS 65 HB2 -0.13 0.16 0.10 -0.04 1.87 1.97 1byaA1 LYS 65 HB3 -0.02 -0.02 0.20 -0.04 1.79 1.91 1byaA1 LYS 65 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.41 1byaA1 LYS 65 HG3 -0.06 0.02 -0.27 -0.04 1.46 1.11 1byaA1 LYS 65 HD2 0.11 0.01 0.01 -0.04 1.69 1.78 1byaA1 LYS 65 HD3 0.16 -0.01 -0.02 -0.04 1.68 1.77 1byaA1 LYS 65 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 1byaA1 LYS 65 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1byaA1 GLN 66 H -0.36 0.48 -0.41 -0.55 8.47 7.64 1byaA1 GLN 66 HA -0.14 0.17 0.70 -0.75 4.36 4.33 1byaA1 GLN 66 HB2 -0.13 -0.15 0.10 -0.04 2.15 1.93 1byaA1 GLN 66 HB3 -0.09 -0.02 -0.01 -0.04 2.02 1.86 1byaA1 GLN 66 HG2 -0.23 0.15 -0.55 -0.04 2.40 1.73 1byaA1 GLN 66 HG3 -0.19 -0.06 -0.36 -0.04 2.39 1.74 1byaA1 GLN 66 HE21 -0.06 -0.02 -0.08 -0.04 6.97 6.77 1byaA1 GLN 66 HE22 -0.08 -0.02 -0.17 -0.04 7.69 7.39 1byaA1 TYR 67 H -0.04 0.26 -0.06 -0.55 8.29 7.89 1byaA1 TYR 67 HA -0.15 0.44 0.96 -0.75 4.56 5.06 1byaA1 TYR 67 HB2 -0.06 -0.01 -0.03 -0.04 3.06 2.92 1byaA1 TYR 67 HB3 -0.89 -0.04 -0.10 -0.04 2.98 1.91 1byaA1 TYR 67 HD2 0.15 0.02 -0.11 -0.04 7.15 7.16 1byaA1 TYR 67 HE2 0.37 0.03 -0.03 -0.04 6.85 7.17 1byaA1 ASP 68 H -0.21 0.44 0.25 -0.55 8.40 8.32 1byaA1 ASP 68 HA -0.02 0.18 1.01 -0.75 4.63 5.04 1byaA1 ASP 68 HB2 -0.00 0.09 -0.01 -0.04 2.71 2.74 1byaA1 ASP 68 HB3 -0.02 0.08 0.19 -0.04 2.70 2.90 1byaA1 TRP 69 H 0.14 0.27 0.04 -0.55 7.97 7.87 1byaA1 TRP 69 HA 0.11 0.12 0.52 -0.75 4.62 4.62 1byaA1 TRP 69 HB2 0.03 0.08 0.04 -0.04 3.23 3.34 1byaA1 TRP 69 HB3 0.00 -0.00 0.09 -0.04 3.23 3.27 1byaA1 TRP 69 HD1 0.04 0.06 -0.06 -0.04 7.22 7.22 1byaA1 TRP 69 HE1 -0.18 0.02 -0.14 -0.04 10.20 9.86 1byaA1 TRP 69 HE3 0.03 -0.08 -0.06 -0.04 7.59 7.44 1byaA1 TRP 69 HZ2 -0.69 0.05 -0.08 -0.04 7.44 6.67 1byaA1 TRP 69 HZ3 0.05 -0.02 -0.09 -0.04 7.13 7.03 1byaA1 TRP 69 HH2 -1.09 0.03 -0.07 -0.04 7.19 6.01 1byaA1 ARG 70 H 0.13 0.14 -0.24 -0.55 8.46 7.94 1byaA1 ARG 70 HA 0.15 0.11 0.06 -0.75 4.34 3.91 1byaA1 ARG 70 HB2 0.08 0.03 0.03 -0.04 1.90 2.00 1byaA1 ARG 70 HB3 0.09 0.03 -0.03 -0.04 1.80 1.85 1byaA1 ARG 70 HG2 0.08 0.06 0.02 -0.04 1.67 1.79 1byaA1 ARG 70 HG3 0.12 -0.04 0.03 -0.04 1.67 1.74 1byaA1 ARG 70 HD2 0.08 0.01 0.05 -0.04 3.22 3.31 1byaA1 ARG 70 HD3 0.07 -0.01 0.05 -0.04 3.22 3.28 1byaA1 ALA 71 H 0.08 0.22 -0.03 -0.55 8.40 8.13 1byaA1 ALA 71 HA 0.07 0.05 0.55 -0.75 4.34 4.26 1byaA1 ALA 71 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 1byaA1 TYR 72 H 0.19 0.14 -0.38 -0.55 8.29 7.69 1byaA1 TYR 72 HA -0.29 0.01 0.33 -0.75 4.56 3.85 1byaA1 TYR 72 HB2 0.07 0.06 0.06 -0.04 3.06 3.21 1byaA1 TYR 72 HB3 -0.57 0.05 -0.04 -0.04 2.98 2.38 1byaA1 TYR 72 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 1byaA1 TYR 72 HE2 0.13 0.05 -0.03 -0.04 6.85 6.95 1byaA1 ARG 73 H 0.05 0.59 -0.04 -0.55 8.46 8.51 1byaA1 ARG 73 HA -0.02 0.01 0.43 -0.75 4.34 4.00 1byaA1 ARG 73 HB2 0.13 0.09 0.14 -0.04 1.90 2.23 1byaA1 ARG 73 HB3 0.24 -0.03 0.03 -0.04 1.80 2.00 1byaA1 ARG 73 HG2 0.24 -0.01 0.05 -0.04 1.67 1.90 1byaA1 ARG 73 HG3 0.18 0.12 0.01 -0.04 1.67 1.94 1byaA1 ARG 73 HD2 0.10 0.18 0.05 -0.04 3.22 3.51 1byaA1 ARG 73 HD3 0.14 -0.09 -0.04 -0.04 3.22 3.19 1byaA1 SER 74 H 0.03 0.47 -0.18 -0.55 8.46 8.24 1byaA1 SER 74 HA 0.14 0.04 0.36 -0.75 4.49 4.27 1byaA1 SER 74 HB2 0.27 0.03 0.14 -0.04 3.95 4.34 1byaA1 SER 74 HB3 0.26 -0.03 0.08 -0.04 3.93 4.19 1byaA1 LEU 75 H -0.27 0.41 -0.21 -0.55 8.37 7.74 1byaA1 LEU 75 HA -0.49 -0.03 0.38 -0.75 4.35 3.46 1byaA1 LEU 75 HB2 -0.90 -0.01 0.07 -0.04 1.64 0.76 1byaA1 LEU 75 HB3 -0.38 0.14 0.13 -0.04 1.64 1.48 1byaA1 LEU 75 HG -0.83 -0.07 -0.06 -0.04 1.64 0.65 1byaA1 LEU 75 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 1byaA1 LEU 75 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.66 1byaA1 PHE 76 H -0.28 0.73 0.00 -0.55 8.34 8.23 1byaA1 PHE 76 HA -0.23 0.01 0.32 -0.75 4.62 3.97 1byaA1 PHE 76 HB2 -1.06 0.06 0.09 -0.04 3.15 2.20 1byaA1 PHE 76 HB3 -1.09 -0.00 0.01 -0.04 3.06 1.93 1byaA1 PHE 76 HD2 -0.24 -0.03 -0.12 -0.04 7.28 6.85 1byaA1 PHE 76 HE2 0.05 -0.02 -0.12 -0.04 7.38 7.26 1byaA1 PHE 76 HZ 0.29 -0.04 -0.12 -0.04 7.32 7.41 1byaA1 GLN 77 H 0.04 0.54 -0.26 -0.55 8.47 8.24 1byaA1 GLN 77 HA 0.24 0.02 0.42 -0.75 4.36 4.30 1byaA1 GLN 77 HB2 0.16 0.16 0.21 -0.04 2.15 2.65 1byaA1 GLN 77 HB3 0.16 -0.03 -0.06 -0.04 2.02 2.04 1byaA1 GLN 77 HG2 0.48 -0.01 0.03 -0.04 2.40 2.85 1byaA1 GLN 77 HG3 0.23 -0.05 -0.01 -0.04 2.39 2.52 1byaA1 GLN 77 HE21 0.10 -0.01 -0.03 -0.04 6.97 7.00 1byaA1 GLN 77 HE22 0.13 -0.03 -0.02 -0.04 7.69 7.72 1byaA1 LEU 78 H 0.12 0.47 -0.10 -0.55 8.37 8.32 1byaA1 LEU 78 HA 0.11 0.02 0.45 -0.75 4.35 4.18 1byaA1 LEU 78 HB2 0.20 -0.04 0.11 -0.04 1.64 1.87 1byaA1 LEU 78 HB3 0.20 0.12 0.19 -0.04 1.64 2.11 1byaA1 LEU 78 HG 0.14 0.04 -0.26 -0.04 1.64 1.51 1byaA1 LEU 78 HD13 0.10 -0.01 0.01 -0.04 0.93 0.98 1byaA1 LEU 78 HD23 0.33 -0.04 -0.02 -0.04 0.89 1.12 1byaA1 VAL 79 H 0.07 0.46 -0.14 -0.55 8.24 8.07 1byaA1 VAL 79 HA 0.07 -0.02 0.30 -0.75 4.13 3.73 1byaA1 VAL 79 HB 0.02 0.07 0.02 -0.04 2.12 2.19 1byaA1 VAL 79 HG13 0.04 0.05 -0.27 -0.04 0.97 0.75 1byaA1 VAL 79 HG23 0.07 0.03 -0.07 -0.04 0.95 0.93 1byaA1 GLN 80 H 0.04 0.55 -0.10 -0.55 8.47 8.42 1byaA1 GLN 80 HA 0.07 0.14 0.58 -0.75 4.36 4.38 1byaA1 GLN 80 HB2 0.10 -0.04 0.14 -0.04 2.15 2.31 1byaA1 GLN 80 HB3 0.14 0.09 0.21 -0.04 2.02 2.42 1byaA1 GLN 80 HG2 0.11 -0.01 -0.21 -0.04 2.40 2.25 1byaA1 GLN 80 HG3 0.11 0.05 0.04 -0.04 2.39 2.55 1byaA1 GLN 80 HE21 0.31 -0.10 -0.03 -0.04 6.97 7.11 1byaA1 GLN 80 HE22 0.21 0.06 -0.00 -0.04 7.69 7.92 1byaA1 GLU 81 H 0.09 0.69 -0.08 -0.55 8.60 8.76 1byaA1 GLU 81 HA 0.07 0.02 0.50 -0.75 4.29 4.11 1byaA1 GLU 81 HB2 0.08 0.07 0.14 -0.04 2.09 2.33 1byaA1 GLU 81 HB3 0.06 -0.09 0.07 -0.04 1.99 1.98 1byaA1 GLU 81 HG2 0.07 -0.06 0.03 -0.04 2.34 2.35 1byaA1 GLU 81 HG3 0.10 0.23 0.07 -0.04 2.34 2.70 1byaA1 CYS 82 H 0.06 0.41 -0.45 -0.55 8.50 7.97 1byaA1 CYS 82 HA 0.04 0.07 0.66 -0.75 4.58 4.60 1byaA1 CYS 82 HB2 0.05 0.03 0.06 -0.04 2.97 3.07 1byaA1 CYS 82 HB3 0.04 -0.05 -0.00 -0.04 2.97 2.92 1byaA1 GLY 83 H 0.05 0.39 -0.26 -0.55 8.43 8.06 1byaA1 GLY 83 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 1byaA1 GLY 83 HA3 0.03 0.02 0.51 -0.51 4.01 4.07 1byaA1 LEU 84 H 0.06 0.28 0.07 -0.55 8.37 8.22 1byaA1 LEU 84 HA 0.07 0.37 1.02 -0.75 4.35 5.06 1byaA1 LEU 84 HB2 0.06 -0.08 -0.07 -0.04 1.64 1.51 1byaA1 LEU 84 HB3 0.08 -0.06 -0.05 -0.04 1.64 1.57 1byaA1 LEU 84 HG 0.03 0.11 -0.60 -0.04 1.64 1.14 1byaA1 LEU 84 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 1byaA1 LEU 84 HD23 0.03 0.02 -0.23 -0.04 0.89 0.66 1byaA1 THR 85 H 0.14 0.38 0.35 -0.55 8.28 8.59 1byaA1 THR 85 HA 0.06 0.23 0.93 -0.75 4.39 4.85 1byaA1 THR 85 HB 0.09 0.00 0.23 -0.04 4.32 4.60 1byaA1 THR 85 HG23 0.09 0.04 0.06 -0.04 1.22 1.37 1byaA1 LEU 86 H -0.00 0.59 0.34 -0.55 8.37 8.75 1byaA1 LEU 86 HA 0.01 0.38 1.00 -0.75 4.35 4.99 1byaA1 LEU 86 HB2 -0.03 0.11 -0.53 -0.04 1.64 1.14 1byaA1 LEU 86 HB3 -0.13 0.07 -0.27 -0.04 1.64 1.28 1byaA1 LEU 86 HG -0.36 -0.04 -0.18 -0.04 1.64 1.01 1byaA1 LEU 86 HD13 -0.39 -0.02 -0.36 -0.04 0.93 0.12 1byaA1 LEU 86 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65 1byaA1 GLN 87 H -0.04 0.73 0.40 -0.55 8.47 9.01 1byaA1 GLN 87 HA -0.13 0.18 0.96 -0.75 4.36 4.61 1byaA1 GLN 87 HB2 -0.10 -0.16 0.04 -0.04 2.15 1.88 1byaA1 GLN 87 HB3 -0.14 0.03 -0.10 -0.04 2.02 1.76 1byaA1 GLN 87 HG2 -0.36 0.08 -0.15 -0.04 2.40 1.93 1byaA1 GLN 87 HG3 -0.30 0.04 -0.21 -0.04 2.39 1.87 1byaA1 GLN 87 HE21 -0.28 -0.04 -0.27 -0.04 6.97 6.34 1byaA1 GLN 87 HE22 -0.43 0.10 -0.24 -0.04 7.69 7.08 1byaA1 ALA 88 H -0.14 0.66 0.25 -0.55 8.40 8.63 1byaA1 ALA 88 HA -0.07 0.18 1.10 -0.75 4.34 4.79 1byaA1 ALA 88 HB3 -0.11 0.01 -0.00 -0.04 1.41 1.26 1byaA1 ILE 89 H -0.14 0.47 0.32 -0.55 8.25 8.34 1byaA1 ILE 89 HA -0.17 0.30 1.09 -0.75 4.18 4.64 1byaA1 ILE 89 HB -0.25 -0.17 0.21 -0.04 1.89 1.64 1byaA1 ILE 89 HG12 -0.09 0.05 -0.16 -0.04 1.49 1.25 1byaA1 ILE 89 HG13 -0.10 0.05 -0.27 -0.04 1.21 0.84 1byaA1 ILE 89 HG23 -0.16 -0.00 -0.28 -0.04 0.93 0.44 1byaA1 ILE 89 HD13 -0.07 -0.02 -0.28 -0.04 0.88 0.47 1byaA1 MET 90 H -0.21 0.83 0.21 -0.55 8.47 8.75 1byaA1 MET 90 HA -0.32 0.10 0.63 -0.75 4.52 4.18 1byaA1 MET 90 HB2 -0.11 -0.08 0.33 -0.04 2.15 2.25 1byaA1 MET 90 HB3 -0.30 0.00 0.13 -0.04 2.03 1.82 1byaA1 MET 90 HG2 -0.17 0.08 -0.11 -0.04 2.63 2.39 1byaA1 MET 90 HG3 0.08 0.05 -0.04 -0.04 2.56 2.60 1byaA1 MET 90 HE3 -0.76 -0.03 -0.33 -0.04 2.10 0.94 1byaA1 SER 91 H -0.47 0.35 0.05 -0.55 8.46 7.83 1byaA1 SER 91 HA -0.26 0.12 0.66 -0.75 4.49 4.26 1byaA1 SER 91 HB2 -0.82 -0.09 -0.02 -0.04 3.95 2.99 1byaA1 SER 91 HB3 -1.11 0.01 -0.05 -0.04 3.93 2.74 1byaA1 PHE 92 H -0.07 0.34 0.08 -0.55 8.34 8.13 1byaA1 PHE 92 HA 0.24 0.06 0.58 -0.75 4.62 4.75 1byaA1 PHE 92 HB2 -0.14 0.08 -0.00 -0.04 3.15 3.05 1byaA1 PHE 92 HB3 -0.34 -0.04 0.16 -0.04 3.06 2.81 1byaA1 PHE 92 HD2 -0.96 0.11 0.03 -0.04 7.28 6.41 1byaA1 PHE 92 HE2 -0.74 0.03 0.00 -0.04 7.38 6.63 1byaA1 PHE 92 HZ -0.01 0.07 0.01 -0.04 7.32 7.34 1byaA1 HIS 93 H 0.10 0.09 -0.55 -0.55 8.41 7.51 1byaA1 HIS 93 HA 0.50 0.29 0.94 -0.75 4.63 5.60 1byaA1 HIS 93 HB2 0.26 -0.03 0.15 -0.04 3.26 3.60 1byaA1 HIS 93 HB3 0.26 0.09 -0.13 -0.04 3.20 3.38 1byaA1 HIS 93 HD2 0.33 0.35 -0.11 -0.04 6.97 7.49 1byaA1 HIS 93 HE1 -0.15 0.08 -0.23 -0.04 7.75 7.39 1byaA1 GLN 94 H 0.38 0.42 0.28 -0.55 8.47 9.00 1byaA1 GLN 94 HA 0.11 0.33 0.62 -0.75 4.36 4.66 1byaA1 GLN 94 HB2 0.05 -0.08 0.06 -0.04 2.15 2.14 1byaA1 GLN 94 HB3 0.14 -0.08 0.20 -0.04 2.02 2.23 1byaA1 GLN 94 HG2 0.02 -0.09 -0.81 -0.04 2.40 1.49 1byaA1 GLN 94 HG3 -0.06 0.06 -0.32 -0.04 2.39 2.04 1byaA1 GLN 94 HE21 -0.02 -0.01 -0.14 -0.04 6.97 6.76 1byaA1 GLN 94 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.52 1byaA1 CYS 95 H -0.29 0.75 0.32 -0.55 8.50 8.73 1byaA1 CYS 95 HA -0.04 0.18 1.08 -0.75 4.58 5.05 1byaA1 CYS 95 HB2 -2.32 0.05 0.09 -0.04 2.97 0.76 1byaA1 CYS 95 HB3 -0.84 -0.11 0.11 -0.04 2.97 2.09 1byaA1 GLY 96 H 0.01 0.16 0.12 -0.55 8.43 8.18 1byaA1 GLY 96 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 1byaA1 GLY 96 HA3 -0.06 0.25 0.58 -0.51 4.01 4.28 1byaA1 GLY 97 H -0.05 0.21 0.22 -0.55 8.43 8.26 1byaA1 GLY 97 HA2 -0.04 0.04 0.31 -0.51 4.01 3.81 1byaA1 GLY 97 HA3 -0.02 0.06 0.25 -0.51 4.01 3.80 1byaA1 ASN 98 H -0.01 0.07 -0.44 -0.55 8.53 7.62 1byaA1 ASN 98 HA -0.00 0.29 0.99 -0.75 4.76 5.29 1byaA1 ASN 98 HB2 0.01 -0.07 0.09 -0.04 2.88 2.87 1byaA1 ASN 98 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 1byaA1 ASN 98 HD21 0.02 0.04 -0.01 -0.04 7.03 7.03 1byaA1 ASN 98 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.60 1byaA1 VAL 99 H 0.00 0.13 0.08 -0.55 8.24 7.90 1byaA1 VAL 99 HA -0.00 0.02 0.34 -0.75 4.13 3.73 1byaA1 VAL 99 HB 0.00 0.03 0.10 -0.04 2.12 2.22 1byaA1 VAL 99 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 1byaA1 VAL 99 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 1byaA1 GLY 100 H -0.00 0.15 0.12 -0.55 8.43 8.15 1byaA1 GLY 100 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 1byaA1 GLY 100 HA3 -0.00 0.05 0.44 -0.51 4.01 3.99 1byaA1 ASP 101 H -0.01 0.11 -0.31 -0.55 8.40 7.64 1byaA1 ASP 101 HA -0.00 -0.01 0.41 -0.75 4.63 4.27 1byaA1 ASP 101 HB2 -0.02 0.32 0.02 -0.04 2.71 2.99 1byaA1 ASP 101 HB3 -0.03 -0.03 -0.24 -0.04 2.70 2.36 1byaA1 ILE 102 H 0.00 0.17 0.19 -0.55 8.25 8.06 1byaA1 ILE 102 HA 0.00 0.06 0.42 -0.75 4.18 3.91 1byaA1 ILE 102 HB 0.01 -0.06 0.13 -0.04 1.89 1.92 1byaA1 ILE 102 HG12 0.01 0.11 0.20 -0.04 1.49 1.77 1byaA1 ILE 102 HG13 -0.00 -0.04 0.13 -0.04 1.21 1.26 1byaA1 ILE 102 HG23 0.02 0.01 0.08 -0.04 0.93 1.00 1byaA1 ILE 102 HD13 0.03 0.00 0.07 -0.04 0.88 0.95 1byaA1 VAL 103 H -0.03 0.08 0.00 -0.55 8.24 7.74 1byaA1 VAL 103 HA -0.06 0.33 0.97 -0.75 4.13 4.62 1byaA1 VAL 103 HB -0.06 0.10 0.00 -0.04 2.12 2.12 1byaA1 VAL 103 HG13 -0.02 -0.01 -0.30 -0.04 0.97 0.60 1byaA1 VAL 103 HG23 -0.20 -0.02 -0.20 -0.04 0.95 0.49 1byaA1 ASN 104 H -0.10 0.25 0.12 -0.55 8.53 8.25 1byaA1 ASN 104 HA -0.14 0.27 1.16 -0.75 4.76 5.31 1byaA1 ASN 104 HB2 -0.07 0.04 0.00 -0.04 2.88 2.81 1byaA1 ASN 104 HB3 -0.09 0.03 0.10 -0.04 2.79 2.80 1byaA1 ASN 104 HD21 -0.06 -0.03 0.02 -0.04 7.03 6.92 1byaA1 ASN 104 HD22 -0.08 0.03 -0.11 -0.04 7.74 7.54 1byaA1 ILE 105 H -0.29 0.69 0.21 -0.55 8.25 8.32 1byaA1 ILE 105 HA -0.21 0.31 1.18 -0.75 4.18 4.71 1byaA1 ILE 105 HB -0.94 -0.13 0.17 -0.04 1.89 0.95 1byaA1 ILE 105 HG12 -0.30 0.06 -0.12 -0.04 1.49 1.08 1byaA1 ILE 105 HG13 -0.41 -0.17 -0.68 -0.04 1.21 -0.09 1byaA1 ILE 105 HG23 -0.25 0.05 -0.13 -0.04 0.93 0.57 1byaA1 ILE 105 HD13 -1.00 -0.02 -0.03 -0.04 0.88 -0.21 1byaA1 PRO 106 HA -0.07 0.01 0.39 -0.51 4.44 4.26 1byaA1 PRO 106 HB2 -0.11 0.24 0.07 -0.04 2.28 2.44 1byaA1 PRO 106 HB3 -0.07 -0.02 0.09 -0.04 2.02 1.98 1byaA1 PRO 106 HG2 -0.09 0.08 0.03 -0.04 2.03 2.01 1byaA1 PRO 106 HG3 -0.07 0.02 0.03 -0.04 2.03 1.96 1byaA1 PRO 106 HD2 -0.12 0.14 0.18 -0.04 3.68 3.84 1byaA1 PRO 106 HD3 -0.11 0.14 -0.08 -0.04 3.65 3.56 1byaA1 ILE 107 H -0.10 0.09 0.08 -0.55 8.25 7.78 1byaA1 ILE 107 HA -0.33 0.08 0.52 -0.75 4.18 3.70 1byaA1 ILE 107 HB -0.85 0.04 0.01 -0.04 1.89 1.05 1byaA1 ILE 107 HG12 -0.09 -0.05 -0.04 -0.04 1.49 1.26 1byaA1 ILE 107 HG13 -0.36 0.05 -0.27 -0.04 1.21 0.60 1byaA1 ILE 107 HG23 0.18 -0.01 -0.25 -0.04 0.93 0.81 1byaA1 ILE 107 HD13 0.13 0.00 -0.15 -0.04 0.88 0.82 1byaA1 PRO 108 HA -0.41 0.13 0.41 -0.51 4.44 4.05 1byaA1 PRO 108 HB2 -1.54 -0.14 0.06 -0.04 2.28 0.63 1byaA1 PRO 108 HB3 -0.75 0.30 0.03 -0.04 2.02 1.55 1byaA1 PRO 108 HG2 -2.22 0.04 -0.04 -0.04 2.03 -0.24 1byaA1 PRO 108 HG3 -0.94 0.16 -0.16 -0.04 2.03 1.05 1byaA1 PRO 108 HD2 -2.50 0.08 0.06 -0.04 3.68 1.29 1byaA1 PRO 108 HD3 -1.23 0.08 -0.10 -0.04 3.65 2.36 1byaA1 GLN 109 H -0.18 0.30 0.22 -0.55 8.47 8.27 1byaA1 GLN 109 HA -0.11 0.05 0.47 -0.75 4.36 4.02 1byaA1 GLN 109 HB2 -0.04 0.06 0.15 -0.04 2.15 2.28 1byaA1 GLN 109 HB3 0.04 0.12 0.06 -0.04 2.02 2.19 1byaA1 GLN 109 HG2 0.03 0.05 -0.03 -0.04 2.40 2.41 1byaA1 GLN 109 HG3 0.05 -0.05 -0.13 -0.04 2.39 2.22 1byaA1 GLN 109 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1byaA1 GLN 109 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 1byaA1 TRP 110 H -0.15 0.20 -0.32 -0.55 7.97 7.15 1byaA1 TRP 110 HA 0.05 0.15 0.64 -0.75 4.62 4.70 1byaA1 TRP 110 HB2 0.09 0.02 0.02 -0.04 3.23 3.32 1byaA1 TRP 110 HB3 0.01 0.12 -0.03 -0.04 3.23 3.29 1byaA1 TRP 110 HD1 -0.04 0.29 -0.20 -0.04 7.22 7.23 1byaA1 TRP 110 HE1 0.01 0.49 0.00 -0.04 10.20 10.65 1byaA1 TRP 110 HE3 0.26 -0.01 -0.36 -0.04 7.59 7.43 1byaA1 TRP 110 HZ2 0.32 -0.01 -0.06 -0.04 7.44 7.65 1byaA1 TRP 110 HZ3 0.31 0.00 -0.15 -0.04 7.13 7.25 1byaA1 TRP 110 HH2 0.18 0.02 -0.05 -0.04 7.19 7.30 1byaA1 VAL 111 H -0.78 0.32 -0.40 -0.55 8.24 6.83 1byaA1 VAL 111 HA -0.15 0.10 0.56 -0.75 4.13 3.89 1byaA1 VAL 111 HB -0.65 0.22 0.11 -0.04 2.12 1.76 1byaA1 VAL 111 HG13 -0.17 -0.01 -0.09 -0.04 0.97 0.66 1byaA1 VAL 111 HG23 -1.57 -0.01 -0.06 -0.04 0.95 -0.73 1byaA1 LEU 112 H -0.19 0.46 -0.01 -0.55 8.37 8.09 1byaA1 LEU 112 HA 0.19 0.00 0.22 -0.75 4.35 4.00 1byaA1 LEU 112 HB2 -0.08 -0.01 0.20 -0.04 1.64 1.71 1byaA1 LEU 112 HB3 0.02 0.07 0.01 -0.04 1.64 1.69 1byaA1 LEU 112 HG 0.03 -0.01 0.00 -0.04 1.64 1.62 1byaA1 LEU 112 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.92 1byaA1 LEU 112 HD23 -0.07 0.04 -0.05 -0.04 0.89 0.77 1byaA1 ASP 113 H 0.05 0.43 -0.55 -0.55 8.40 7.79 1byaA1 ASP 113 HA 0.07 0.00 0.34 -0.75 4.63 4.30 1byaA1 ASP 113 HB2 0.17 0.12 0.12 -0.04 2.71 3.08 1byaA1 ASP 113 HB3 0.11 -0.04 0.05 -0.04 2.70 2.78 1byaA1 ILE 114 H 0.10 0.42 -0.30 -0.55 8.25 7.92 1byaA1 ILE 114 HA 0.02 0.04 0.43 -0.75 4.18 3.91 1byaA1 ILE 114 HB 0.09 0.13 0.19 -0.04 1.89 2.25 1byaA1 ILE 114 HG12 -0.08 -0.04 0.09 -0.04 1.49 1.42 1byaA1 ILE 114 HG13 0.13 0.03 0.05 -0.04 1.21 1.38 1byaA1 ILE 114 HG23 -0.16 -0.01 -0.06 -0.04 0.93 0.66 1byaA1 ILE 114 HD13 0.10 -0.01 0.08 -0.04 0.88 1.00 1byaA1 GLY 115 H 0.07 0.41 -0.44 -0.55 8.43 7.93 1byaA1 GLY 115 HA2 -0.06 0.18 0.35 -0.51 4.01 3.96 1byaA1 GLY 115 HA3 0.19 -0.01 0.18 -0.51 4.01 3.86 1byaA1 GLU 116 H 0.06 0.47 -0.21 -0.55 8.60 8.37 1byaA1 GLU 116 HA 0.11 0.03 0.66 -0.75 4.29 4.34 1byaA1 GLU 116 HB2 0.04 0.07 0.04 -0.04 2.09 2.20 1byaA1 GLU 116 HB3 0.08 -0.06 0.10 -0.04 1.99 2.06 1byaA1 GLU 116 HG2 0.11 0.02 0.04 -0.04 2.34 2.47 1byaA1 GLU 116 HG3 0.07 0.03 0.10 -0.04 2.34 2.50 1byaA1 SER 117 H -0.06 0.31 -0.41 -0.55 8.46 7.75 1byaA1 SER 117 HA -0.09 0.34 1.37 -0.75 4.49 5.35 1byaA1 SER 117 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.97 1byaA1 SER 117 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.83 1byaA1 ASN 118 H -0.17 0.31 -0.05 -0.55 8.53 8.07 1byaA1 ASN 118 HA -0.09 0.14 0.74 -0.75 4.76 4.80 1byaA1 ASN 118 HB2 -0.07 0.10 0.00 -0.04 2.88 2.88 1byaA1 ASN 118 HB3 -0.10 0.05 0.14 -0.04 2.79 2.84 1byaA1 ASN 118 HD21 0.27 -0.04 -0.07 -0.04 7.03 7.15 1byaA1 ASN 118 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 1byaA1 HIS 119 H -0.16 0.24 -0.07 -0.55 8.41 7.88 1byaA1 HIS 119 HA 0.24 0.19 0.48 -0.75 4.63 4.79 1byaA1 HIS 119 HB2 0.11 -0.02 0.04 -0.04 3.26 3.35 1byaA1 HIS 119 HB3 0.18 -0.02 0.04 -0.04 3.20 3.35 1byaA1 HIS 119 HD2 0.07 -0.04 0.00 -0.04 6.97 6.96 1byaA1 HIS 119 HE1 0.10 -0.09 0.08 -0.04 7.75 7.79 1byaA1 ASP 120 H 0.10 0.12 -0.37 -0.55 8.40 7.71 1byaA1 ASP 120 HA 0.19 0.17 0.64 -0.75 4.63 4.87 1byaA1 ASP 120 HB2 -0.01 0.11 0.07 -0.04 2.71 2.83 1byaA1 ASP 120 HB3 -0.00 -0.17 0.20 -0.04 2.70 2.69 1byaA1 ILE 121 H -0.05 0.27 -0.70 -0.55 8.25 7.22 1byaA1 ILE 121 HA -0.03 0.09 0.67 -0.75 4.18 4.15 1byaA1 ILE 121 HB -0.09 -0.08 0.10 -0.04 1.89 1.78 1byaA1 ILE 121 HG12 -0.64 0.15 0.04 -0.04 1.49 1.00 1byaA1 ILE 121 HG13 -1.43 -0.05 -0.30 -0.04 1.21 -0.61 1byaA1 ILE 121 HG23 -0.12 0.06 -0.06 -0.04 0.93 0.77 1byaA1 ILE 121 HD13 -0.16 -0.02 -0.14 -0.04 0.88 0.52 1byaA1 PHE 122 H 0.04 0.39 -0.09 -0.55 8.34 8.12 1byaA1 PHE 122 HA 0.03 0.16 0.95 -0.75 4.62 5.01 1byaA1 PHE 122 HB2 0.15 0.02 0.06 -0.04 3.15 3.34 1byaA1 PHE 122 HB3 0.14 0.38 0.15 -0.04 3.06 3.70 1byaA1 PHE 122 HD2 0.14 0.09 0.08 -0.04 7.28 7.55 1byaA1 PHE 122 HE2 0.09 0.04 -0.09 -0.04 7.38 7.38 1byaA1 PHE 122 HZ 0.04 -0.03 -0.11 -0.04 7.32 7.18 1byaA1 TYR 123 H 0.28 0.23 0.28 -0.55 8.29 8.53 1byaA1 TYR 123 HA 0.26 0.01 0.57 -0.75 4.56 4.65 1byaA1 TYR 123 HB2 0.23 -0.05 0.23 -0.04 3.06 3.43 1byaA1 TYR 123 HB3 0.25 0.04 0.12 -0.04 2.98 3.35 1byaA1 TYR 123 HD2 0.25 0.02 0.13 -0.04 7.15 7.50 1byaA1 TYR 123 HE2 0.14 0.02 0.09 -0.04 6.85 7.06 1byaA1 THR 124 H 0.42 0.12 0.18 -0.55 8.28 8.45 1byaA1 THR 124 HA 0.24 0.52 0.89 -0.75 4.39 5.29 1byaA1 THR 124 HB 0.30 -0.27 -0.05 -0.04 4.32 4.26 1byaA1 THR 124 HG23 0.18 0.07 -0.31 -0.04 1.22 1.12 1byaA1 ASN 125 H 0.18 0.37 0.14 -0.55 8.53 8.67 1byaA1 ASN 125 HA 0.25 0.26 0.76 -0.75 4.76 5.28 1byaA1 ASN 125 HB2 -0.02 -0.02 0.20 -0.04 2.88 2.99 1byaA1 ASN 125 HB3 0.19 0.10 0.09 -0.04 2.79 3.13 1byaA1 ASN 125 HD21 0.05 0.03 0.01 -0.04 7.03 7.09 1byaA1 ASN 125 HD22 -0.03 0.07 0.05 -0.04 7.74 7.79 1byaA1 ARG 126 H -0.34 0.18 0.18 -0.55 8.46 7.93 1byaA1 ARG 126 HA -1.04 0.21 0.37 -0.75 4.34 3.13 1byaA1 ARG 126 HB2 -1.51 0.08 0.11 -0.04 1.90 0.54 1byaA1 ARG 126 HB3 -0.89 -0.01 0.16 -0.04 1.80 1.01 1byaA1 ARG 126 HG2 -0.28 -0.07 -0.09 -0.04 1.67 1.19 1byaA1 ARG 126 HG3 -0.29 0.04 -0.15 -0.04 1.67 1.23 1byaA1 ARG 126 HD2 -0.20 -0.03 0.04 -0.04 3.22 3.00 1byaA1 ARG 126 HD3 -0.14 -0.01 0.01 -0.04 3.22 3.04 1byaA1 SER 127 H -0.15 0.01 -0.13 -0.55 8.46 7.65 1byaA1 SER 127 HA -0.09 0.15 0.49 -0.75 4.49 4.29 1byaA1 SER 127 HB2 -0.01 -0.07 -0.16 -0.04 3.95 3.68 1byaA1 SER 127 HB3 -0.03 0.07 0.08 -0.04 3.93 4.01 1byaA1 GLY 128 H -0.04 0.21 -0.53 -0.55 8.43 7.53 1byaA1 GLY 128 HA2 0.05 0.09 0.13 -0.51 4.01 3.77 1byaA1 GLY 128 HA3 0.02 0.17 0.49 -0.51 4.01 4.18 1byaA1 THR 129 H 0.05 -0.09 -0.13 -0.55 8.28 7.56 1byaA1 THR 129 HA 0.04 0.13 0.60 -0.75 4.39 4.41 1byaA1 THR 129 HB 0.12 -0.13 0.07 -0.04 4.32 4.34 1byaA1 THR 129 HG23 0.06 0.03 -0.14 -0.04 1.22 1.13 1byaA1 ARG 130 H 0.03 0.15 0.18 -0.55 8.46 8.28 1byaA1 ARG 130 HA 0.19 0.21 0.54 -0.75 4.34 4.53 1byaA1 ARG 130 HB2 -0.02 -0.05 0.20 -0.04 1.90 1.98 1byaA1 ARG 130 HB3 -0.03 -0.01 -0.05 -0.04 1.80 1.67 1byaA1 ARG 130 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 1byaA1 ARG 130 HG3 0.35 0.10 0.06 -0.04 1.67 2.14 1byaA1 ARG 130 HD2 0.09 -0.08 -0.18 -0.04 3.22 3.01 1byaA1 ARG 130 HD3 0.03 0.02 0.02 -0.04 3.22 3.24 1byaA1 ASN 131 H 0.25 0.94 0.30 -0.55 8.53 9.47 1byaA1 ASN 131 HA 0.03 0.15 1.00 -0.75 4.76 5.18 1byaA1 ASN 131 HB2 0.17 0.06 0.03 -0.04 2.88 3.10 1byaA1 ASN 131 HB3 0.29 -0.04 0.20 -0.04 2.79 3.21 1byaA1 ASN 131 HD21 0.05 -0.05 0.00 -0.04 7.03 6.99 1byaA1 ASN 131 HD22 0.10 0.11 0.02 -0.04 7.74 7.93 1byaA1 LYS 132 H -0.07 0.19 0.08 -0.55 8.42 8.06 1byaA1 LYS 132 HA -0.41 0.25 0.82 -0.75 4.32 4.22 1byaA1 LYS 132 HB2 -0.19 0.01 -0.00 -0.04 1.87 1.64 1byaA1 LYS 132 HB3 -0.24 -0.02 0.10 -0.04 1.79 1.59 1byaA1 LYS 132 HG2 -1.86 0.04 -0.18 -0.04 1.46 -0.58 1byaA1 LYS 132 HG3 -0.48 0.07 -0.16 -0.04 1.46 0.86 1byaA1 LYS 132 HD2 -0.22 -0.02 -0.03 -0.04 1.69 1.38 1byaA1 LYS 132 HD3 -0.39 -0.02 -0.04 -0.04 1.68 1.19 1byaA1 LYS 132 HE2 -0.18 0.01 -0.04 -0.04 2.99 2.74 1byaA1 LYS 132 HE3 -0.09 0.01 -0.05 -0.04 2.99 2.82 1byaA1 GLU 133 H 0.14 0.08 -0.20 -0.55 8.60 8.08 1byaA1 GLU 133 HA 0.14 0.08 0.52 -0.75 4.29 4.28 1byaA1 GLU 133 HB2 0.18 -0.01 -0.01 -0.04 2.09 2.20 1byaA1 GLU 133 HB3 0.25 0.01 -0.41 -0.04 1.99 1.80 1byaA1 GLU 133 HG2 0.16 0.01 0.09 -0.04 2.34 2.55 1byaA1 GLU 133 HG3 0.08 0.02 0.01 -0.04 2.34 2.41 1byaA1 TYR 134 H 0.37 0.19 -0.48 -0.55 8.29 7.81 1byaA1 TYR 134 HA 0.27 0.12 0.30 -0.75 4.56 4.49 1byaA1 TYR 134 HB2 0.22 0.05 -0.08 -0.04 3.06 3.21 1byaA1 TYR 134 HB3 0.22 -0.07 -0.14 -0.04 2.98 2.95 1byaA1 TYR 134 HD2 0.16 -0.01 -0.18 -0.04 7.15 7.08 1byaA1 TYR 134 HE2 -0.03 -0.02 -0.15 -0.04 6.85 6.62 1byaA1 LEU 135 H -0.44 0.18 0.09 -0.55 8.37 7.65 1byaA1 LEU 135 HA -0.18 0.25 0.65 -0.75 4.35 4.32 1byaA1 LEU 135 HB2 -0.33 -0.02 0.12 -0.04 1.64 1.37 1byaA1 LEU 135 HB3 -0.27 0.04 -0.09 -0.04 1.64 1.28 1byaA1 LEU 135 HG -0.17 0.04 0.01 -0.04 1.64 1.48 1byaA1 LEU 135 HD13 -0.14 0.01 -0.13 -0.04 0.93 0.64 1byaA1 LEU 135 HD23 -0.44 -0.01 -0.02 -0.04 0.89 0.38 1byaA1 THR 136 H -0.27 0.56 0.27 -0.55 8.28 8.29 1byaA1 THR 136 HA -1.22 0.05 0.32 -0.75 4.39 2.79 1byaA1 THR 136 HB -0.34 0.04 -0.19 -0.04 4.32 3.79 1byaA1 THR 136 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.10 1byaA1 VAL 137 H -0.11 0.21 0.22 -0.55 8.24 8.01 1byaA1 VAL 137 HA -0.06 0.10 0.42 -0.75 4.13 3.84 1byaA1 VAL 137 HB -0.49 0.12 0.15 -0.04 2.12 1.87 1byaA1 VAL 137 HG13 0.05 -0.00 0.05 -0.04 0.97 1.03 1byaA1 VAL 137 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 1byaA1 GLY 138 H 0.05 -0.01 -0.52 -0.55 8.43 7.40 1byaA1 GLY 138 HA2 0.10 0.10 0.26 -0.51 4.01 3.96 1byaA1 GLY 138 HA3 0.15 -0.09 0.21 -0.51 4.01 3.77 1byaA1 VAL 139 H -0.09 0.76 -0.31 -0.55 8.24 8.04 1byaA1 VAL 139 HA -0.30 0.31 1.25 -0.75 4.13 4.63 1byaA1 VAL 139 HB 0.01 -0.06 0.19 -0.04 2.12 2.22 1byaA1 VAL 139 HG13 -0.53 -0.00 -0.09 -0.04 0.97 0.31 1byaA1 VAL 139 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 1byaA1 ASP 140 H -0.02 0.52 -0.14 -0.55 8.40 8.21 1byaA1 ASP 140 HA -0.05 -0.06 0.38 -0.75 4.63 4.15 1byaA1 ASP 140 HB2 0.04 0.10 0.11 -0.04 2.71 2.92 1byaA1 ASP 140 HB3 0.03 -0.01 0.04 -0.04 2.70 2.72 1byaA1 ASN 141 H -0.03 0.18 -0.49 -0.55 8.53 7.64 1byaA1 ASN 141 HA -0.02 0.15 1.07 -0.75 4.76 5.20 1byaA1 ASN 141 HB2 0.00 0.05 0.02 -0.04 2.88 2.91 1byaA1 ASN 141 HB3 -0.00 0.03 0.14 -0.04 2.79 2.92 1byaA1 ASN 141 HD21 0.01 0.05 -0.11 -0.04 7.03 6.95 1byaA1 ASN 141 HD22 0.02 0.04 -0.08 -0.04 7.74 7.67 1byaA1 GLU 142 H -0.06 0.56 -0.09 -0.55 8.60 8.47 1byaA1 GLU 142 HA -0.06 0.20 0.68 -0.75 4.29 4.36 1byaA1 GLU 142 HB2 -0.21 0.06 0.29 -0.04 2.09 2.19 1byaA1 GLU 142 HB3 -0.23 -0.02 0.02 -0.04 1.99 1.72 1byaA1 GLU 142 HG2 -0.26 0.05 0.06 -0.04 2.34 2.15 1byaA1 GLU 142 HG3 -0.80 -0.03 0.02 -0.04 2.34 1.49 1byaA1 PRO 143 HA 0.02 0.03 -0.12 -0.51 4.44 3.86 1byaA1 PRO 143 HB2 -0.00 0.02 0.12 -0.04 2.28 2.37 1byaA1 PRO 143 HB3 0.01 0.05 0.00 -0.04 2.02 2.04 1byaA1 PRO 143 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 1byaA1 PRO 143 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1byaA1 PRO 143 HD2 -0.03 0.07 0.07 -0.04 3.68 3.74 1byaA1 PRO 143 HD3 -0.02 0.30 0.27 -0.04 3.65 4.16 1byaA1 ILE 144 H -0.19 0.60 -0.16 -0.55 8.25 7.95 1byaA1 ILE 144 HA -0.18 0.24 0.76 -0.75 4.18 4.24 1byaA1 ILE 144 HB -0.39 -0.00 0.08 -0.04 1.89 1.53 1byaA1 ILE 144 HG12 -0.71 0.19 -0.04 -0.04 1.49 0.89 1byaA1 ILE 144 HG13 -1.70 -0.01 -0.31 -0.04 1.21 -0.85 1byaA1 ILE 144 HG23 -0.15 -0.02 -0.19 -0.04 0.93 0.53 1byaA1 ILE 144 HD13 -0.40 -0.02 -0.06 -0.04 0.88 0.35 1byaA1 PHE 145 H 0.06 0.63 -0.07 -0.55 8.34 8.41 1byaA1 PHE 145 HA -0.02 0.19 0.96 -0.75 4.62 4.98 1byaA1 PHE 145 HB2 0.13 0.10 0.12 -0.04 3.15 3.46 1byaA1 PHE 145 HB3 0.37 -0.03 0.06 -0.04 3.06 3.42 1byaA1 PHE 145 HD2 -0.04 0.10 0.01 -0.04 7.28 7.31 1byaA1 PHE 145 HE2 -0.17 0.02 -0.02 -0.04 7.38 7.17 1byaA1 PHE 145 HZ -0.20 -0.02 -0.03 -0.04 7.32 7.03 1byaA1 HIS 146 H -0.24 0.31 -0.20 -0.55 8.41 7.73 1byaA1 HIS 146 HA 0.04 0.06 0.27 -0.75 4.63 4.24 1byaA1 HIS 146 HB2 0.03 0.11 0.07 -0.04 3.26 3.43 1byaA1 HIS 146 HB3 -0.02 0.02 0.22 -0.04 3.20 3.38 1byaA1 HIS 146 HD2 0.17 -0.02 -0.14 -0.04 6.97 6.93 1byaA1 HIS 146 HE1 0.05 0.01 0.01 -0.04 7.75 7.78 1byaA1 GLY 147 H 0.03 0.13 -0.41 -0.55 8.43 7.63 1byaA1 GLY 147 HA2 0.03 0.07 0.23 -0.51 4.01 3.83 1byaA1 GLY 147 HA3 0.06 0.17 0.49 -0.51 4.01 4.22 1byaA1 ARG 148 H 0.16 0.40 -0.74 -0.55 8.46 7.72 1byaA1 ARG 148 HA 0.07 0.16 0.83 -0.75 4.34 4.64 1byaA1 ARG 148 HB2 0.20 0.17 0.02 -0.04 1.90 2.25 1byaA1 ARG 148 HB3 0.09 -0.00 -0.05 -0.04 1.80 1.79 1byaA1 ARG 148 HG2 0.06 -0.00 -0.09 -0.04 1.67 1.60 1byaA1 ARG 148 HG3 0.08 0.08 -0.15 -0.04 1.67 1.64 1byaA1 ARG 148 HD2 0.08 -0.05 -0.20 -0.04 3.22 3.01 1byaA1 ARG 148 HD3 0.07 0.02 -0.08 -0.04 3.22 3.19 1byaA1 THR 149 H 0.03 0.10 0.12 -0.55 8.28 7.98 1byaA1 THR 149 HA 0.13 0.39 0.57 -0.75 4.39 4.72 1byaA1 THR 149 HB -0.02 0.13 0.07 -0.04 4.32 4.46 1byaA1 THR 149 HG23 0.00 0.02 -0.30 -0.04 1.22 0.90 1byaA1 ALA 150 H -0.05 0.38 0.12 -0.55 8.40 8.31 1byaA1 ALA 150 HA -0.66 0.08 0.53 -0.75 4.34 3.53 1byaA1 ALA 150 HB3 -0.51 0.01 -0.01 -0.04 1.41 0.86 1byaA1 ILE 151 H -0.20 0.55 0.12 -0.55 8.25 8.18 1byaA1 ILE 151 HA -0.22 0.07 0.48 -0.75 4.18 3.76 1byaA1 ILE 151 HB -0.07 0.03 0.13 -0.04 1.89 1.94 1byaA1 ILE 151 HG12 -0.01 0.01 0.05 -0.04 1.49 1.49 1byaA1 ILE 151 HG13 -0.06 -0.03 0.19 -0.04 1.21 1.27 1byaA1 ILE 151 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 1byaA1 ILE 151 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 1byaA1 GLU 152 H -0.12 0.07 -0.29 -0.55 8.60 7.71 1byaA1 GLU 152 HA -0.05 0.08 0.41 -0.75 4.29 3.99 1byaA1 GLU 152 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1byaA1 GLU 152 HB3 0.01 0.05 -0.00 -0.04 1.99 2.01 1byaA1 GLU 152 HG2 -0.00 0.07 0.04 -0.04 2.34 2.40 1byaA1 GLU 152 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 1byaA1 ILE 153 H -0.27 0.44 -0.23 -0.55 8.25 7.64 1byaA1 ILE 153 HA 0.04 0.01 0.45 -0.75 4.18 3.94 1byaA1 ILE 153 HB -0.77 0.16 0.17 -0.04 1.89 1.41 1byaA1 ILE 153 HG12 0.15 -0.04 -0.01 -0.04 1.49 1.55 1byaA1 ILE 153 HG13 -0.15 0.42 0.06 -0.04 1.21 1.50 1byaA1 ILE 153 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 1byaA1 ILE 153 HD13 -0.17 -0.03 -0.05 -0.04 0.88 0.59 1byaA1 TYR 154 H -0.69 0.49 -0.12 -0.55 8.29 7.42 1byaA1 TYR 154 HA -0.88 -0.01 0.47 -0.75 4.56 3.38 1byaA1 TYR 154 HB2 -0.45 0.11 0.15 -0.04 3.06 2.83 1byaA1 TYR 154 HB3 -0.89 -0.02 0.06 -0.04 2.98 2.10 1byaA1 TYR 154 HD2 -1.34 -0.04 -0.01 -0.04 7.15 5.72 1byaA1 TYR 154 HE2 -0.70 -0.04 -0.04 -0.04 6.85 6.02 1byaA1 SER 155 H -0.08 0.75 -0.06 -0.55 8.46 8.52 1byaA1 SER 155 HA 0.03 0.05 0.42 -0.75 4.49 4.24 1byaA1 SER 155 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 1byaA1 SER 155 HB3 -0.01 -0.01 0.18 -0.04 3.93 4.05 1byaA1 ASP 156 H 0.06 0.72 -0.06 -0.55 8.40 8.58 1byaA1 ASP 156 HA 0.09 0.03 0.41 -0.75 4.63 4.40 1byaA1 ASP 156 HB2 0.22 0.12 0.16 -0.04 2.71 3.17 1byaA1 ASP 156 HB3 0.31 -0.08 -0.07 -0.04 2.70 2.83 1byaA1 TYR 157 H 0.30 0.46 -0.35 -0.55 8.29 8.14 1byaA1 TYR 157 HA 0.05 -0.04 0.43 -0.75 4.56 4.25 1byaA1 TYR 157 HB2 0.36 0.04 0.12 -0.04 3.06 3.55 1byaA1 TYR 157 HB3 0.34 0.13 0.16 -0.04 2.98 3.57 1byaA1 TYR 157 HD2 0.50 0.05 -0.12 -0.04 7.15 7.53 1byaA1 TYR 157 HE2 0.14 -0.04 -0.04 -0.04 6.85 6.86 1byaA1 MET 158 H 0.26 0.51 -0.17 -0.55 8.47 8.53 1byaA1 MET 158 HA 0.13 0.00 0.50 -0.75 4.52 4.39 1byaA1 MET 158 HB2 0.09 0.13 0.14 -0.04 2.15 2.47 1byaA1 MET 158 HB3 -0.04 0.04 -0.02 -0.04 2.03 1.97 1byaA1 MET 158 HG2 0.29 -0.05 -0.01 -0.04 2.63 2.81 1byaA1 MET 158 HG3 0.46 -0.02 0.01 -0.04 2.56 2.98 1byaA1 MET 158 HE3 0.08 0.03 -0.20 -0.04 2.10 1.97 1byaA1 LYS 159 H -0.03 0.53 -0.10 -0.55 8.42 8.27 1byaA1 LYS 159 HA -0.21 0.13 0.48 -0.75 4.32 3.97 1byaA1 LYS 159 HB2 -0.01 0.10 0.24 -0.04 1.87 2.16 1byaA1 LYS 159 HB3 -0.04 -0.05 -0.00 -0.04 1.79 1.65 1byaA1 LYS 159 HG2 -0.07 0.01 0.03 -0.04 1.46 1.39 1byaA1 LYS 159 HG3 -0.10 0.00 0.06 -0.04 1.46 1.39 1byaA1 LYS 159 HD2 -0.01 0.04 -0.11 -0.04 1.69 1.58 1byaA1 LYS 159 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1byaA1 LYS 159 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1byaA1 LYS 159 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1byaA1 SER 160 H -0.08 0.69 -0.02 -0.55 8.46 8.50 1byaA1 SER 160 HA -0.10 0.00 0.43 -0.75 4.49 4.07 1byaA1 SER 160 HB2 -0.15 0.02 0.11 -0.04 3.95 3.88 1byaA1 SER 160 HB3 -0.47 0.05 0.12 -0.04 3.93 3.59 1byaA1 PHE 161 H -0.20 0.50 -0.32 -0.55 8.34 7.76 1byaA1 PHE 161 HA -1.63 -0.09 0.28 -0.75 4.62 2.44 1byaA1 PHE 161 HB2 -0.58 0.03 0.10 -0.04 3.15 2.65 1byaA1 PHE 161 HB3 -0.27 0.25 0.14 -0.04 3.06 3.14 1byaA1 PHE 161 HD2 -0.26 0.04 -0.17 -0.04 7.28 6.85 1byaA1 PHE 161 HE2 0.12 -0.01 -0.12 -0.04 7.38 7.32 1byaA1 PHE 161 HZ 0.11 -0.02 -0.12 -0.04 7.32 7.25 1byaA1 ARG 162 H -0.19 0.66 -0.08 -0.55 8.46 8.29 1byaA1 ARG 162 HA -0.06 -0.03 0.39 -0.75 4.34 3.89 1byaA1 ARG 162 HB2 -0.66 0.03 0.09 -0.04 1.90 1.32 1byaA1 ARG 162 HB3 -0.28 0.08 0.18 -0.04 1.80 1.75 1byaA1 ARG 162 HG2 -0.04 -0.16 0.03 -0.04 1.67 1.46 1byaA1 ARG 162 HG3 -0.14 0.06 0.10 -0.04 1.67 1.65 1byaA1 ARG 162 HD2 -0.15 0.24 0.12 -0.04 3.22 3.39 1byaA1 ARG 162 HD3 -0.12 -0.12 -0.18 -0.04 3.22 2.76 1byaA1 GLU 163 H -0.23 0.52 -0.21 -0.55 8.60 8.13 1byaA1 GLU 163 HA -0.13 0.07 0.58 -0.75 4.29 4.06 1byaA1 GLU 163 HB2 -0.13 0.02 0.15 -0.04 2.09 2.09 1byaA1 GLU 163 HB3 -0.08 -0.08 0.02 -0.04 1.99 1.81 1byaA1 GLU 163 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.21 1byaA1 GLU 163 HG3 -0.11 0.12 0.04 -0.04 2.34 2.35 1byaA1 ASN 164 H -0.39 0.72 0.09 -0.55 8.53 8.40 1byaA1 ASN 164 HA -0.16 0.05 0.51 -0.75 4.76 4.40 1byaA1 ASN 164 HB2 -0.94 0.07 0.09 -0.04 2.88 2.07 1byaA1 ASN 164 HB3 -0.18 -0.12 0.16 -0.04 2.79 2.60 1byaA1 ASN 164 HD21 0.13 -0.07 0.06 -0.04 7.03 7.10 1byaA1 ASN 164 HD22 -0.27 0.45 0.14 -0.04 7.74 8.02 1byaA1 MET 165 H -0.37 0.41 -0.69 -0.55 8.47 7.26 1byaA1 MET 165 HA -0.06 0.08 0.87 -0.75 4.52 4.66 1byaA1 MET 165 HB2 -0.55 0.19 -0.04 -0.04 2.15 1.71 1byaA1 MET 165 HB3 0.01 -0.14 0.11 -0.04 2.03 1.97 1byaA1 MET 165 HG2 -0.95 0.04 -0.21 -0.04 2.63 1.46 1byaA1 MET 165 HG3 -1.38 -0.04 -0.09 -0.04 2.56 1.01 1byaA1 MET 165 HE3 -0.05 -0.02 -0.08 -0.04 2.10 1.90 1byaA1 SER 166 H -0.15 0.46 -0.08 -0.55 8.46 8.15 1byaA1 SER 166 HA -0.06 0.13 0.55 -0.75 4.49 4.36 1byaA1 SER 166 HB2 -0.07 -0.06 -0.11 -0.04 3.95 3.67 1byaA1 SER 166 HB3 -0.06 0.06 0.16 -0.04 3.93 4.06 1byaA1 ASP 167 H -0.17 0.12 -0.24 -0.55 8.40 7.57 1byaA1 ASP 167 HA -0.13 0.11 0.59 -0.75 4.63 4.44 1byaA1 ASP 167 HB2 -0.30 0.04 -0.00 -0.04 2.71 2.40 1byaA1 ASP 167 HB3 -0.20 0.02 0.07 -0.04 2.70 2.55 1byaA1 PHE 168 H -0.21 0.17 -0.19 -0.55 8.34 7.55 1byaA1 PHE 168 HA 0.00 0.09 0.43 -0.75 4.62 4.39 1byaA1 PHE 168 HB2 -0.02 0.12 0.06 -0.04 3.15 3.27 1byaA1 PHE 168 HB3 -0.05 -0.04 0.00 -0.04 3.06 2.93 1byaA1 PHE 168 HD2 0.08 0.04 0.02 -0.04 7.28 7.38 1byaA1 PHE 168 HE2 0.10 -0.00 -0.03 -0.04 7.38 7.40 1byaA1 PHE 168 HZ 0.11 0.02 -0.02 -0.04 7.32 7.38 1byaA1 LEU 169 H 0.05 0.39 -0.24 -0.55 8.37 8.01 1byaA1 LEU 169 HA 0.05 0.04 0.57 -0.75 4.35 4.26 1byaA1 LEU 169 HB2 0.02 0.04 0.20 -0.04 1.64 1.86 1byaA1 LEU 169 HB3 0.05 -0.00 0.01 -0.04 1.64 1.66 1byaA1 LEU 169 HG 0.06 -0.06 -0.03 -0.04 1.64 1.57 1byaA1 LEU 169 HD13 0.13 0.01 -0.09 -0.04 0.93 0.93 1byaA1 LEU 169 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.85 1byaA1 GLU 170 H -0.01 0.74 0.11 -0.55 8.60 8.89 1byaA1 GLU 170 HA 0.00 0.03 0.42 -0.75 4.29 3.98 1byaA1 GLU 170 HB2 -0.04 0.11 0.24 -0.04 2.09 2.36 1byaA1 GLU 170 HB3 -0.02 -0.03 -0.09 -0.04 1.99 1.81 1byaA1 GLU 170 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.33 1byaA1 GLU 170 HG3 -0.01 0.00 0.08 -0.04 2.34 2.36 1byaA1 SER 171 H 0.01 0.42 -0.32 -0.55 8.46 8.03 1byaA1 SER 171 HA 0.01 0.09 0.59 -0.75 4.49 4.43 1byaA1 SER 171 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1byaA1 SER 171 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.93 1byaA1 GLY 172 H 0.03 0.48 -0.45 -0.55 8.43 7.95 1byaA1 GLY 172 HA2 0.02 0.13 0.27 -0.51 4.01 3.92 1byaA1 GLY 172 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 1byaA1 LEU 173 H 0.07 0.43 -0.03 -0.55 8.37 8.29 1byaA1 LEU 173 HA 0.04 0.16 0.57 -0.75 4.35 4.36 1byaA1 LEU 173 HB2 0.12 0.01 0.08 -0.04 1.64 1.81 1byaA1 LEU 173 HB3 0.06 -0.05 0.14 -0.04 1.64 1.76 1byaA1 LEU 173 HG -0.15 -0.08 -0.25 -0.04 1.64 1.13 1byaA1 LEU 173 HD13 0.01 -0.00 0.08 -0.04 0.93 0.98 1byaA1 LEU 173 HD23 -0.26 -0.04 -0.02 -0.04 0.89 0.53 1byaA1 ILE 174 H -0.01 0.14 -0.07 -0.55 8.25 7.76 1byaA1 ILE 174 HA -0.11 0.15 0.56 -0.75 4.18 4.03 1byaA1 ILE 174 HB -0.03 0.03 0.04 -0.04 1.89 1.89 1byaA1 ILE 174 HG12 -0.36 -0.04 -0.13 -0.04 1.49 0.93 1byaA1 ILE 174 HG13 -0.21 -0.07 -0.12 -0.04 1.21 0.77 1byaA1 ILE 174 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.59 1byaA1 ILE 174 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.61 1byaA1 ILE 175 H -0.05 0.51 0.40 -0.55 8.25 8.56 1byaA1 ILE 175 HA 0.00 0.23 0.60 -0.75 4.18 4.26 1byaA1 ILE 175 HB -0.01 -0.04 0.07 -0.04 1.89 1.87 1byaA1 ILE 175 HG12 0.12 -0.02 -0.04 -0.04 1.49 1.50 1byaA1 ILE 175 HG13 0.11 0.02 -0.03 -0.04 1.21 1.26 1byaA1 ILE 175 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.57 1byaA1 ILE 175 HD13 0.04 0.03 -0.14 -0.04 0.88 0.77 1byaA1 ASP 176 H -0.10 0.20 0.24 -0.55 8.40 8.19 1byaA1 ASP 176 HA -0.11 0.16 0.44 -0.75 4.63 4.37 1byaA1 ASP 176 HB2 -0.07 0.12 0.02 -0.04 2.71 2.74 1byaA1 ASP 176 HB3 -0.01 0.21 0.06 -0.04 2.70 2.91 1byaA1 ILE 177 H -0.19 0.74 0.22 -0.55 8.25 8.47 1byaA1 ILE 177 HA -0.23 0.16 0.95 -0.75 4.18 4.30 1byaA1 ILE 177 HB -0.47 0.04 0.10 -0.04 1.89 1.52 1byaA1 ILE 177 HG12 -0.39 -0.05 -0.43 -0.04 1.49 0.58 1byaA1 ILE 177 HG13 -1.19 0.07 -0.15 -0.04 1.21 -0.10 1byaA1 ILE 177 HG23 -0.33 -0.03 -0.19 -0.04 0.93 0.34 1byaA1 ILE 177 HD13 -0.27 -0.02 -0.10 -0.04 0.88 0.44 1byaA1 GLU 178 H -0.16 0.98 0.28 -0.55 8.60 9.15 1byaA1 GLU 178 HA -0.09 0.16 0.65 -0.75 4.29 4.25 1byaA1 GLU 178 HB2 -0.10 0.03 -0.18 -0.04 2.09 1.80 1byaA1 GLU 178 HB3 -0.11 -0.18 0.09 -0.04 1.99 1.75 1byaA1 GLU 178 HG2 -0.06 -0.08 -0.23 -0.04 2.34 1.93 1byaA1 GLU 178 HG3 -0.06 0.07 -0.32 -0.04 2.34 1.99 1byaA1 VAL 179 H -0.07 0.84 0.36 -0.55 8.24 8.81 1byaA1 VAL 179 HA -0.06 0.06 1.51 -0.75 4.13 4.88 1byaA1 VAL 179 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 1byaA1 VAL 179 HG13 -0.04 0.04 -0.00 -0.04 0.97 0.92 1byaA1 VAL 179 HG23 0.00 0.01 -0.13 -0.04 0.95 0.78 1byaA1 GLY 180 H -0.07 0.27 0.24 -0.55 8.43 8.33 1byaA1 GLY 180 HA2 -0.03 0.17 0.47 -0.51 4.01 4.11 1byaA1 GLY 180 HA3 0.03 -0.09 0.39 -0.51 4.01 3.83 1byaA1 LEU 181 H -0.08 0.14 -0.16 -0.55 8.37 7.73 1byaA1 LEU 181 HA 0.04 0.18 0.75 -0.75 4.35 4.56 1byaA1 LEU 181 HB2 -0.04 0.06 -0.06 -0.04 1.64 1.56 1byaA1 LEU 181 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 1byaA1 LEU 181 HG -0.05 -0.06 -0.01 -0.04 1.64 1.47 1byaA1 LEU 181 HD13 -0.19 0.03 -0.11 -0.04 0.93 0.62 1byaA1 LEU 181 HD23 -0.06 0.15 0.01 -0.04 0.89 0.94 1byaA1 GLY 182 H -0.34 -0.01 -0.11 -0.55 8.43 7.42 1byaA1 GLY 182 HA2 -2.10 0.03 0.32 -0.51 4.01 1.74 1byaA1 GLY 182 HA3 -0.52 0.29 0.50 -0.51 4.01 3.77 1byaA1 PRO 183 HA -0.04 0.01 0.43 -0.51 4.44 4.33 1byaA1 PRO 183 HB2 -0.15 0.04 -0.15 -0.04 2.28 1.97 1byaA1 PRO 183 HB3 -0.03 -0.04 0.03 -0.04 2.02 1.95 1byaA1 PRO 183 HG2 -0.17 0.11 -0.31 -0.04 2.03 1.61 1byaA1 PRO 183 HG3 -0.05 -0.04 -0.10 -0.04 2.03 1.81 1byaA1 PRO 183 HD2 -0.26 0.36 0.12 -0.04 3.68 3.86 1byaA1 PRO 183 HD3 -0.15 0.13 0.20 -0.04 3.65 3.78 1byaA1 ALA 184 H -0.16 0.17 0.18 -0.55 8.40 8.04 1byaA1 ALA 184 HA -0.25 0.03 0.34 -0.75 4.34 3.70 1byaA1 ALA 184 HB3 -0.09 0.06 0.07 -0.04 1.41 1.41 1byaA1 GLY 185 H -0.96 0.32 -0.24 -0.55 8.43 7.01 1byaA1 GLY 185 HA2 -0.16 -0.08 0.26 -0.51 4.01 3.52 1byaA1 GLY 185 HA3 -0.17 0.06 0.35 -0.51 4.01 3.74 1byaA1 GLU 186 H -0.23 0.43 -0.60 -0.55 8.60 7.64 1byaA1 GLU 186 HA -0.04 0.24 0.52 -0.75 4.29 4.26 1byaA1 GLU 186 HB2 -0.10 0.24 -0.09 -0.04 2.09 2.10 1byaA1 GLU 186 HB3 0.01 -0.04 -0.32 -0.04 1.99 1.60 1byaA1 GLU 186 HG2 0.05 -0.03 -0.49 -0.04 2.34 1.83 1byaA1 GLU 186 HG3 -0.03 0.04 -0.35 -0.04 2.34 1.96 1byaA1 LEU 187 H 0.02 0.69 0.22 -0.55 8.37 8.76 1byaA1 LEU 187 HA -0.05 0.11 0.50 -0.75 4.35 4.15 1byaA1 LEU 187 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 1byaA1 LEU 187 HB3 0.11 -0.01 0.24 -0.04 1.64 1.93 1byaA1 LEU 187 HG 0.06 -0.01 -0.07 -0.04 1.64 1.59 1byaA1 LEU 187 HD13 0.06 0.02 0.02 -0.04 0.93 0.99 1byaA1 LEU 187 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 1byaA1 ARG 188 H -0.19 0.51 0.17 -0.55 8.46 8.39 1byaA1 ARG 188 HA -0.36 0.18 0.42 -0.75 4.34 3.83 1byaA1 ARG 188 HB2 -0.28 -0.00 0.23 -0.04 1.90 1.80 1byaA1 ARG 188 HB3 -0.12 0.08 -0.10 -0.04 1.80 1.63 1byaA1 ARG 188 HG2 -0.03 -0.12 -0.50 -0.04 1.67 0.98 1byaA1 ARG 188 HG3 -0.14 0.03 -0.28 -0.04 1.67 1.23 1byaA1 ARG 188 HD2 0.03 0.04 -0.03 -0.04 3.22 3.23 1byaA1 ARG 188 HD3 0.15 -0.09 -0.12 -0.04 3.22 3.12 1byaA1 TYR 189 H -0.14 0.42 0.33 -0.55 8.29 8.35 1byaA1 TYR 189 HA -0.49 0.12 0.82 -0.75 4.56 4.26 1byaA1 TYR 189 HB2 -0.18 0.11 0.14 -0.04 3.06 3.09 1byaA1 TYR 189 HB3 -0.26 -0.05 0.04 -0.04 2.98 2.66 1byaA1 TYR 189 HD2 -0.68 0.06 -0.19 -0.04 7.15 6.30 1byaA1 TYR 189 HE2 -0.54 0.03 -0.02 -0.04 6.85 6.28 1byaA1 PRO 190 HA -0.18 0.09 0.43 -0.51 4.44 4.27 1byaA1 PRO 190 HB2 0.05 -0.01 0.19 -0.04 2.28 2.46 1byaA1 PRO 190 HB3 0.04 -0.03 0.09 -0.04 2.02 2.09 1byaA1 PRO 190 HG2 0.11 -0.00 0.09 -0.04 2.03 2.18 1byaA1 PRO 190 HG3 0.44 0.01 0.10 -0.04 2.03 2.54 1byaA1 PRO 190 HD2 -0.64 0.11 0.21 -0.04 3.68 3.32 1byaA1 PRO 190 HD3 -0.58 0.21 0.24 -0.04 3.65 3.48 1byaA1 SER 191 H -0.09 0.49 -0.02 -0.55 8.46 8.29 1byaA1 SER 191 HA 0.12 0.24 0.64 -0.75 4.49 4.73 1byaA1 SER 191 HB2 0.09 -0.04 -0.07 -0.04 3.95 3.90 1byaA1 SER 191 HB3 0.09 0.14 -0.21 -0.04 3.93 3.91 1byaA1 TYR 192 H -0.53 0.09 -0.28 -0.55 8.29 7.03 1byaA1 TYR 192 HA -0.58 0.23 0.98 -0.75 4.56 4.43 1byaA1 TYR 192 HB2 -3.29 -0.02 -0.00 -0.04 3.06 -0.29 1byaA1 TYR 192 HB3 -1.29 0.16 -0.13 -0.04 2.98 1.68 1byaA1 TYR 192 HD2 -0.63 -0.01 -0.07 -0.04 7.15 6.40 1byaA1 TYR 192 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 1byaA1 PRO 193 HA -0.15 0.11 0.58 -0.51 4.44 4.48 1byaA1 PRO 193 HB2 -0.11 -0.11 -0.03 -0.04 2.28 2.00 1byaA1 PRO 193 HB3 -0.08 0.07 -0.00 -0.04 2.02 1.96 1byaA1 PRO 193 HG2 -0.39 -0.01 0.03 -0.04 2.03 1.61 1byaA1 PRO 193 HG3 -0.06 0.21 -0.04 -0.04 2.03 2.10 1byaA1 PRO 193 HD2 -0.77 0.05 -0.00 -0.04 3.68 2.91 1byaA1 PRO 193 HD3 -0.13 0.25 -0.71 -0.04 3.65 3.02 1byaA1 GLN 194 H 0.06 0.31 0.20 -0.55 8.47 8.49 1byaA1 GLN 194 HA 0.25 0.34 0.39 -0.75 4.36 4.58 1byaA1 GLN 194 HB2 0.14 0.05 0.15 -0.04 2.15 2.44 1byaA1 GLN 194 HB3 0.07 -0.04 -0.04 -0.04 2.02 1.98 1byaA1 GLN 194 HG2 0.08 -0.03 -0.04 -0.04 2.40 2.38 1byaA1 GLN 194 HG3 0.12 0.08 0.07 -0.04 2.39 2.62 1byaA1 GLN 194 HE21 0.14 0.00 0.01 -0.04 6.97 7.08 1byaA1 GLN 194 HE22 0.10 -0.03 0.00 -0.04 7.69 7.72 1byaA1 SER 195 H 0.01 0.06 -0.35 -0.55 8.46 7.63 1byaA1 SER 195 HA 0.01 0.09 0.39 -0.75 4.49 4.23 1byaA1 SER 195 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 1byaA1 SER 195 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 1byaA1 GLN 196 H -0.03 0.47 -0.70 -0.55 8.47 7.66 1byaA1 GLN 196 HA 0.01 0.23 0.85 -0.75 4.36 4.69 1byaA1 GLN 196 HB2 -0.26 0.05 0.07 -0.04 2.15 1.97 1byaA1 GLN 196 HB3 -0.06 -0.05 0.16 -0.04 2.02 2.02 1byaA1 GLN 196 HG2 0.04 0.08 0.02 -0.04 2.40 2.50 1byaA1 GLN 196 HG3 -0.00 -0.06 -0.28 -0.04 2.39 2.00 1byaA1 GLN 196 HE21 0.15 0.02 -0.15 -0.04 6.97 6.95 1byaA1 GLN 196 HE22 0.05 -0.06 -0.10 -0.04 7.69 7.54 1byaA1 GLY 197 H 0.02 0.40 -0.20 -0.55 8.43 8.11 1byaA1 GLY 197 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1byaA1 GLY 197 HA3 0.05 0.18 0.94 -0.51 4.01 4.67 1byaA1 TRP 198 H 0.03 0.20 -0.29 -0.55 7.97 7.37 1byaA1 TRP 198 HA 0.02 -0.08 0.25 -0.75 4.62 4.06 1byaA1 TRP 198 HB2 -0.27 -0.01 -0.12 -0.04 3.23 2.79 1byaA1 TRP 198 HB3 -0.04 -0.13 -0.70 -0.04 3.23 2.31 1byaA1 TRP 198 HD1 0.26 -0.14 -0.06 -0.04 7.22 7.24 1byaA1 TRP 198 HE1 0.28 0.47 -0.08 -0.04 10.20 10.83 1byaA1 TRP 198 HE3 0.11 -0.12 -0.39 -0.04 7.59 7.15 1byaA1 TRP 198 HZ2 -0.20 0.10 0.05 -0.04 7.44 7.35 1byaA1 TRP 198 HZ3 0.08 -0.07 -0.13 -0.04 7.13 6.97 1byaA1 TRP 198 HH2 -0.30 -0.10 -0.07 -0.04 7.19 6.68 1byaA1 GLU 199 H -0.64 0.10 0.15 -0.55 8.60 7.66 1byaA1 GLU 199 HA -0.56 0.12 0.65 -0.75 4.29 3.75 1byaA1 GLU 199 HB2 -0.32 0.00 0.06 -0.04 2.09 1.78 1byaA1 GLU 199 HB3 -0.34 -0.08 0.03 -0.04 1.99 1.56 1byaA1 GLU 199 HG2 -0.17 -0.04 0.09 -0.04 2.34 2.18 1byaA1 GLU 199 HG3 -0.15 0.24 -0.12 -0.04 2.34 2.27 1byaA1 PHE 200 H -0.48 0.11 0.09 -0.55 8.34 7.50 1byaA1 PHE 200 HA -1.29 0.07 0.16 -0.75 4.62 2.81 1byaA1 PHE 200 HB2 -0.42 0.00 0.12 -0.04 3.15 2.80 1byaA1 PHE 200 HB3 -0.42 0.01 0.21 -0.04 3.06 2.81 1byaA1 PHE 200 HD2 -0.63 0.01 0.02 -0.04 7.28 6.65 1byaA1 PHE 200 HE2 -1.03 -0.04 0.01 -0.04 7.38 6.28 1byaA1 PHE 200 HZ -0.25 -0.06 -0.02 -0.04 7.32 6.95 1byaA1 PRO 201 HA -1.46 -0.03 -0.00 -0.51 4.44 2.44 1byaA1 PRO 201 HB2 -0.28 0.10 0.14 -0.04 2.28 2.20 1byaA1 PRO 201 HB3 -0.70 -0.07 0.13 -0.04 2.02 1.35 1byaA1 PRO 201 HG2 -0.25 0.06 -0.02 -0.04 2.03 1.78 1byaA1 PRO 201 HG3 -0.31 -0.04 0.05 -0.04 2.03 1.69 1byaA1 PRO 201 HD2 -0.37 0.07 -0.04 -0.04 3.68 3.30 1byaA1 PRO 201 HD3 -0.28 0.04 0.20 -0.04 3.65 3.57 1byaA1 ARG 202 H -0.47 3.00 1.04 -0.55 8.46 11.48 1byaA1 ARG 202 HA 0.23 0.15 0.65 -0.75 4.34 4.61 1byaA1 ARG 202 HB2 -0.57 0.38 0.05 -0.04 1.90 1.72 1byaA1 ARG 202 HB3 0.03 0.07 0.07 -0.04 1.80 1.93 1byaA1 ARG 202 HG2 -0.16 -0.14 -0.11 -0.04 1.67 1.21 1byaA1 ARG 202 HG3 -0.01 -0.69 0.33 -0.04 1.67 1.26 1byaA1 ARG 202 HD2 0.09 0.61 -0.43 -0.04 3.22 3.44 1byaA1 ARG 202 HD3 0.11 0.05 -0.66 -0.04 3.22 2.67 1byaA1 ILE 203 H 0.24 0.32 0.21 -0.55 8.25 8.47 1byaA1 ILE 203 HA 0.34 -0.06 0.27 -0.75 4.18 3.97 1byaA1 ILE 203 HB -0.38 -0.08 -0.14 -0.04 1.89 1.25 1byaA1 ILE 203 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.29 1byaA1 ILE 203 HG13 0.00 0.23 -0.14 -0.04 1.21 1.27 1byaA1 ILE 203 HG23 -0.56 0.03 -0.13 -0.04 0.93 0.23 1byaA1 ILE 203 HD13 -0.09 -0.04 -0.13 -0.04 0.88 0.57 1byaA1 GLY 204 H 0.37 0.51 0.09 -0.55 8.43 8.86 1byaA1 GLY 204 HA2 0.64 -0.09 0.39 -0.51 4.01 4.43 1byaA1 GLY 204 HA3 0.25 0.14 0.38 -0.51 4.01 4.27 1byaA1 GLU 205 H 0.32 0.44 0.27 -0.55 8.60 9.08 1byaA1 GLU 205 HA -0.22 0.24 0.99 -0.75 4.29 4.56 1byaA1 GLU 205 HB2 -0.26 -0.00 0.06 -0.04 2.09 1.85 1byaA1 GLU 205 HB3 -0.19 -0.01 0.11 -0.04 1.99 1.86 1byaA1 GLU 205 HG2 -0.34 0.17 -0.44 -0.04 2.34 1.69 1byaA1 GLU 205 HG3 -0.87 -0.11 -0.33 -0.04 2.34 0.98 1byaA1 PHE 206 H -0.17 0.07 0.12 -0.55 8.34 7.81 1byaA1 PHE 206 HA -0.03 0.30 0.58 -0.75 4.62 4.72 1byaA1 PHE 206 HB2 -0.05 -0.06 0.07 -0.04 3.15 3.06 1byaA1 PHE 206 HB3 -0.31 -0.04 -0.05 -0.04 3.06 2.62 1byaA1 PHE 206 HD2 -0.64 0.02 0.02 -0.04 7.28 6.65 1byaA1 PHE 206 HE2 -0.71 0.03 -0.15 -0.04 7.38 6.52 1byaA1 PHE 206 HZ -0.31 0.02 -0.11 -0.04 7.32 6.88 1byaA1 GLN 207 H 0.23 0.25 0.05 -0.55 8.47 8.46 1byaA1 GLN 207 HA 0.30 0.21 0.73 -0.75 4.36 4.84 1byaA1 GLN 207 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 1byaA1 GLN 207 HB3 0.14 -0.13 0.11 -0.04 2.02 2.10 1byaA1 GLN 207 HG2 0.13 0.17 -0.36 -0.04 2.40 2.30 1byaA1 GLN 207 HG3 0.04 -0.07 -0.34 -0.04 2.39 1.98 1byaA1 GLN 207 HE21 0.36 -0.16 -0.09 -0.04 6.97 7.04 1byaA1 GLN 207 HE22 0.26 0.22 -0.15 -0.04 7.69 7.97 1byaA1 CYS 208 H 0.09 0.21 -0.16 -0.55 8.50 8.08 1byaA1 CYS 208 HA 0.30 0.20 1.07 -0.75 4.58 5.40 1byaA1 CYS 208 HB2 0.33 0.01 0.16 -0.04 2.97 3.42 1byaA1 CYS 208 HB3 0.44 0.05 0.01 -0.04 2.97 3.42 1byaA1 TYR 209 H 0.34 0.39 -0.09 -0.55 8.29 8.39 1byaA1 TYR 209 HA 0.12 0.19 0.71 -0.75 4.56 4.82 1byaA1 TYR 209 HB2 0.11 0.25 -0.28 -0.04 3.06 3.09 1byaA1 TYR 209 HB3 0.07 0.02 -0.03 -0.04 2.98 3.00 1byaA1 TYR 209 HD2 0.05 0.08 -0.01 -0.04 7.15 7.23 1byaA1 TYR 209 HE2 -0.04 0.06 -0.05 -0.04 6.85 6.77 1byaA1 ASP 210 H 0.29 0.01 -0.04 -0.55 8.40 8.11 1byaA1 ASP 210 HA 0.19 0.16 0.52 -0.75 4.63 4.75 1byaA1 ASP 210 HB2 0.23 0.04 0.19 -0.04 2.71 3.12 1byaA1 ASP 210 HB3 0.26 0.26 0.14 -0.04 2.70 3.32 1byaA1 LYS 211 H 0.02 0.17 0.18 -0.55 8.42 8.24 1byaA1 LYS 211 HA 0.02 0.12 0.27 -0.75 4.32 3.97 1byaA1 LYS 211 HB2 -0.17 0.05 0.06 -0.04 1.87 1.76 1byaA1 LYS 211 HB3 -0.08 0.06 0.13 -0.04 1.79 1.86 1byaA1 LYS 211 HG2 -0.23 -0.03 0.09 -0.04 1.46 1.25 1byaA1 LYS 211 HG3 -0.83 -0.05 -0.01 -0.04 1.46 0.53 1byaA1 LYS 211 HD2 -0.63 0.03 -0.10 -0.04 1.69 0.94 1byaA1 LYS 211 HD3 -0.23 0.03 -0.01 -0.04 1.68 1.44 1byaA1 LYS 211 HE2 -0.47 0.01 -0.04 -0.04 2.99 2.45 1byaA1 LYS 211 HE3 -0.17 0.05 -0.01 -0.04 2.99 2.82 1byaA1 TYR 212 H 0.11 0.05 -0.44 -0.55 8.29 7.46 1byaA1 TYR 212 HA 0.10 0.17 0.54 -0.75 4.56 4.62 1byaA1 TYR 212 HB2 0.10 -0.11 0.03 -0.04 3.06 3.03 1byaA1 TYR 212 HB3 0.10 0.15 0.03 -0.04 2.98 3.21 1byaA1 TYR 212 HD2 0.05 0.09 -0.02 -0.04 7.15 7.23 1byaA1 TYR 212 HE2 -0.02 -0.01 -0.17 -0.04 6.85 6.61 1byaA1 LEU 213 H 0.31 0.08 -0.09 -0.55 8.37 8.13 1byaA1 LEU 213 HA 0.46 0.07 0.44 -0.75 4.35 4.57 1byaA1 LEU 213 HB2 0.34 0.01 0.05 -0.04 1.64 2.00 1byaA1 LEU 213 HB3 0.62 0.07 0.08 -0.04 1.64 2.37 1byaA1 LEU 213 HG 0.30 -0.14 0.04 -0.04 1.64 1.80 1byaA1 LEU 213 HD13 0.39 0.00 0.09 -0.04 0.93 1.37 1byaA1 LEU 213 HD23 0.20 0.02 -0.04 -0.04 0.89 1.03 1byaA1 LYS 214 H 0.18 0.49 -0.21 -0.55 8.42 8.33 1byaA1 LYS 214 HA 0.07 0.02 0.34 -0.75 4.32 3.99 1byaA1 LYS 214 HB2 0.09 0.14 -0.04 -0.04 1.87 2.02 1byaA1 LYS 214 HB3 0.08 0.03 -0.02 -0.04 1.79 1.83 1byaA1 LYS 214 HG2 0.08 -0.03 -0.04 -0.04 1.46 1.43 1byaA1 LYS 214 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 1byaA1 LYS 214 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.65 1byaA1 LYS 214 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1byaA1 LYS 214 HE2 0.18 -0.01 0.01 -0.04 2.99 3.13 1byaA1 LYS 214 HE3 0.11 0.05 -0.15 -0.04 2.99 2.96 1byaA1 ALA 215 H 0.13 0.42 -0.33 -0.55 8.40 8.08 1byaA1 ALA 215 HA 0.06 0.05 0.49 -0.75 4.34 4.19 1byaA1 ALA 215 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1byaA1 ASP 216 H 0.25 0.34 -0.31 -0.55 8.40 8.12 1byaA1 ASP 216 HA 0.21 0.04 0.50 -0.75 4.63 4.63 1byaA1 ASP 216 HB2 0.36 0.09 0.15 -0.04 2.71 3.27 1byaA1 ASP 216 HB3 0.69 0.05 0.17 -0.04 2.70 3.57 1byaA1 PHE 217 H 0.21 0.68 0.04 -0.55 8.34 8.71 1byaA1 PHE 217 HA -0.85 0.00 0.41 -0.75 4.62 3.43 1byaA1 PHE 217 HB2 -1.37 0.02 0.08 -0.04 3.15 1.84 1byaA1 PHE 217 HB3 -0.37 0.14 0.11 -0.04 3.06 2.90 1byaA1 PHE 217 HD2 -0.85 0.01 -0.08 -0.04 7.28 6.32 1byaA1 PHE 217 HE2 0.06 -0.04 -0.36 -0.04 7.38 7.00 1byaA1 PHE 217 HZ 0.02 0.05 -0.19 -0.04 7.32 7.16 1byaA1 LYS 218 H 0.00 0.55 -0.18 -0.55 8.42 8.23 1byaA1 LYS 218 HA -0.39 0.08 0.57 -0.75 4.32 3.82 1byaA1 LYS 218 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 1byaA1 LYS 218 HB3 -0.07 0.02 0.14 -0.04 1.79 1.84 1byaA1 LYS 218 HG2 0.11 -0.13 -0.02 -0.04 1.46 1.38 1byaA1 LYS 218 HG3 0.08 0.38 0.15 -0.04 1.46 2.04 1byaA1 LYS 218 HD2 0.13 -0.10 0.05 -0.04 1.69 1.72 1byaA1 LYS 218 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 1byaA1 LYS 218 HE2 0.02 -0.07 0.02 -0.04 2.99 2.91 1byaA1 LYS 218 HE3 -0.03 -0.02 0.07 -0.04 2.99 2.97 1byaA1 ALA 219 H -0.03 0.41 -0.35 -0.55 8.40 7.89 1byaA1 ALA 219 HA -0.04 0.03 0.37 -0.75 4.34 3.94 1byaA1 ALA 219 HB3 0.04 0.06 0.11 -0.04 1.41 1.57 1byaA1 ALA 220 H -0.06 0.41 -0.22 -0.55 8.40 7.99 1byaA1 ALA 220 HA 0.08 0.03 0.51 -0.75 4.34 4.21 1byaA1 ALA 220 HB3 0.17 0.02 0.07 -0.04 1.41 1.62 1byaA1 VAL 221 H -0.42 0.70 -0.01 -0.55 8.24 7.97 1byaA1 VAL 221 HA -0.51 0.01 0.48 -0.75 4.13 3.36 1byaA1 VAL 221 HB -0.31 0.05 0.02 -0.04 2.12 1.84 1byaA1 VAL 221 HG13 -0.71 0.02 -0.05 -0.04 0.97 0.19 1byaA1 VAL 221 HG23 -0.42 0.09 0.05 -0.04 0.95 0.63 1byaA1 ALA 222 H -0.21 0.61 -0.30 -0.55 8.40 7.95 1byaA1 ALA 222 HA -0.22 -0.11 0.24 -0.75 4.34 3.49 1byaA1 ALA 222 HB3 -0.11 0.04 0.11 -0.04 1.41 1.41 1byaA1 ARG 223 H -0.08 0.37 -0.35 -0.55 8.46 7.85 1byaA1 ARG 223 HA -0.06 0.04 0.53 -0.75 4.34 4.10 1byaA1 ARG 223 HB2 0.04 0.08 0.15 -0.04 1.90 2.13 1byaA1 ARG 223 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 1byaA1 ARG 223 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1byaA1 ARG 223 HG3 -0.00 0.14 0.05 -0.04 1.67 1.82 1byaA1 ARG 223 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 1byaA1 ARG 223 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 1byaA1 ALA 224 H -0.13 0.36 -0.33 -0.55 8.40 7.75 1byaA1 ALA 224 HA -0.00 0.08 0.59 -0.75 4.34 4.25 1byaA1 ALA 224 HB3 -0.16 -0.02 0.13 -0.04 1.41 1.32 1byaA1 GLY 225 H -0.25 0.27 -0.51 -0.55 8.43 7.39 1byaA1 GLY 225 HA2 -0.30 0.04 0.23 -0.51 4.01 3.46 1byaA1 GLY 225 HA3 -0.39 0.15 0.79 -0.51 4.01 4.05 1byaA1 HIS 226 H -0.50 0.55 -0.06 -0.55 8.41 7.85 1byaA1 HIS 226 HA -0.60 0.16 0.82 -0.75 4.63 4.26 1byaA1 HIS 226 HB2 -2.21 0.03 0.07 -0.04 3.26 1.11 1byaA1 HIS 226 HB3 -2.35 -0.13 0.09 -0.04 3.20 0.76 1byaA1 HIS 226 HD2 -0.84 0.12 -0.33 -0.04 6.97 5.88 1byaA1 HIS 226 HE1 -0.10 -0.04 -0.04 -0.04 7.75 7.52 1byaA1 PRO 227 HA -0.21 0.09 0.20 -0.51 4.44 4.01 1byaA1 PRO 227 HB2 -0.12 0.03 -0.12 -0.04 2.28 2.03 1byaA1 PRO 227 HB3 -0.13 0.04 0.09 -0.04 2.02 1.98 1byaA1 PRO 227 HG2 -0.16 0.02 0.00 -0.04 2.03 1.86 1byaA1 PRO 227 HG3 -0.17 0.09 0.03 -0.04 2.03 1.94 1byaA1 PRO 227 HD2 -0.32 0.15 0.04 -0.04 3.68 3.51 1byaA1 PRO 227 HD3 -0.32 0.15 -0.32 -0.04 3.65 3.11 1byaA1 GLU 228 H -0.21 0.02 -0.70 -0.55 8.60 7.16 1byaA1 GLU 228 HA -0.02 0.12 0.46 -0.75 4.29 4.10 1byaA1 GLU 228 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 1byaA1 GLU 228 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.86 1byaA1 GLU 228 HG2 0.14 0.03 -0.48 -0.04 2.34 1.99 1byaA1 GLU 228 HG3 0.04 -0.02 -0.10 -0.04 2.34 2.22 1byaA1 TRP 229 H -0.06 0.43 -0.22 -0.55 7.97 7.57 1byaA1 TRP 229 HA -0.03 -0.05 0.53 -0.75 4.62 4.32 1byaA1 TRP 229 HB2 -0.20 0.17 0.11 -0.04 3.23 3.27 1byaA1 TRP 229 HB3 -0.04 0.02 -0.05 -0.04 3.23 3.11 1byaA1 TRP 229 HD1 -0.05 -0.01 -0.08 -0.04 7.22 7.04 1byaA1 TRP 229 HE1 -0.17 -0.03 -0.03 -0.04 10.20 9.92 1byaA1 TRP 229 HE3 -0.49 0.00 0.02 -0.04 7.59 7.08 1byaA1 TRP 229 HZ2 -0.79 -0.03 -0.11 -0.04 7.44 6.46 1byaA1 TRP 229 HZ3 -0.89 0.02 0.01 -0.04 7.13 6.23 1byaA1 TRP 229 HH2 -0.42 0.05 -0.11 -0.04 7.19 6.68 1byaA1 GLU 230 H 0.17 0.06 0.16 -0.55 8.60 8.44 1byaA1 GLU 230 HA 0.22 0.16 0.69 -0.75 4.29 4.61 1byaA1 GLU 230 HB2 0.06 -0.05 0.05 -0.04 2.09 2.11 1byaA1 GLU 230 HB3 0.03 0.06 0.04 -0.04 1.99 2.09 1byaA1 GLU 230 HG2 0.07 0.16 -0.20 -0.04 2.34 2.33 1byaA1 GLU 230 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 1byaA1 LEU 231 H -0.03 0.12 0.09 -0.55 8.37 8.00 1byaA1 LEU 231 HA -0.73 0.12 0.63 -0.75 4.35 3.61 1byaA1 LEU 231 HB2 -0.18 0.01 0.00 -0.04 1.64 1.42 1byaA1 LEU 231 HB3 -0.68 -0.01 0.01 -0.04 1.64 0.92 1byaA1 LEU 231 HG -0.29 -0.02 0.02 -0.04 1.64 1.31 1byaA1 LEU 231 HD13 -0.50 -0.01 -0.05 -0.04 0.93 0.33 1byaA1 LEU 231 HD23 -1.16 -0.00 -0.04 -0.04 0.89 -0.36 1byaA1 PRO 232 HA -0.27 -0.04 0.29 -0.51 4.44 3.91 1byaA1 PRO 232 HB2 -0.41 -0.06 0.00 -0.04 2.28 1.78 1byaA1 PRO 232 HB3 -0.74 -0.00 0.09 -0.04 2.02 1.33 1byaA1 PRO 232 HG2 -1.30 0.01 0.05 -0.04 2.03 0.75 1byaA1 PRO 232 HG3 -2.26 0.09 0.07 -0.04 2.03 -0.11 1byaA1 PRO 232 HD2 -0.89 0.09 0.08 -0.04 3.68 2.92 1byaA1 PRO 232 HD3 -1.84 0.19 0.22 -0.04 3.65 2.17 1byaA1 ASP 233 H -0.09 0.05 0.20 -0.55 8.40 8.02 1byaA1 ASP 233 HA -0.06 0.21 0.79 -0.75 4.63 4.81 1byaA1 ASP 233 HB2 -0.04 0.00 0.19 -0.04 2.71 2.83 1byaA1 ASP 233 HB3 -0.03 0.19 0.01 -0.04 2.70 2.83 1byaA1 ASP 234 H -0.04 0.02 0.10 -0.55 8.40 7.94 1byaA1 ASP 234 HA -0.02 0.39 1.19 -0.75 4.63 5.44 1byaA1 ASP 234 HB2 0.02 -0.19 0.26 -0.04 2.71 2.75 1byaA1 ASP 234 HB3 -0.01 0.16 0.04 -0.04 2.70 2.84 1byaA1 ALA 235 H -0.07 0.20 -0.19 -0.55 8.40 7.79 1byaA1 ALA 235 HA -0.01 -0.01 0.69 -0.75 4.34 4.26 1byaA1 ALA 235 HB3 -0.15 0.04 -0.01 -0.04 1.41 1.25 1byaA1 GLY 236 H -0.04 0.05 -0.22 -0.55 8.43 7.68 1byaA1 GLY 236 HA2 -0.03 0.04 0.17 -0.51 4.01 3.68 1byaA1 GLY 236 HA3 -0.01 0.18 0.48 -0.51 4.01 4.16 1byaA1 LYS 237 H -0.03 0.14 0.14 -0.55 8.42 8.11 1byaA1 LYS 237 HA -0.20 0.20 0.72 -0.75 4.32 4.29 1byaA1 LYS 237 HB2 -0.02 0.02 0.04 -0.04 1.87 1.86 1byaA1 LYS 237 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.80 1byaA1 LYS 237 HG2 -0.13 0.01 0.05 -0.04 1.46 1.36 1byaA1 LYS 237 HG3 -0.08 -0.01 -0.56 -0.04 1.46 0.76 1byaA1 LYS 237 HD2 -0.04 0.02 -0.08 -0.04 1.69 1.55 1byaA1 LYS 237 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1byaA1 LYS 237 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1byaA1 LYS 237 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.87 1byaA1 TYR 238 H -0.33 0.17 0.06 -0.55 8.29 7.64 1byaA1 TYR 238 HA 0.19 0.04 0.24 -0.75 4.56 4.28 1byaA1 TYR 238 HB2 0.17 -0.03 0.02 -0.04 3.06 3.18 1byaA1 TYR 238 HB3 0.50 0.04 -0.06 -0.04 2.98 3.41 1byaA1 TYR 238 HD2 0.16 0.03 0.11 -0.04 7.15 7.41 1byaA1 TYR 238 HE2 0.07 0.09 0.06 -0.04 6.85 7.03 1byaA1 ASN 239 H 0.17 0.04 -0.32 -0.55 8.53 7.88 1byaA1 ASN 239 HA 0.05 0.21 0.68 -0.75 4.76 4.94 1byaA1 ASN 239 HB2 0.03 -0.02 0.00 -0.04 2.88 2.85 1byaA1 ASN 239 HB3 -0.04 0.04 0.13 -0.04 2.79 2.88 1byaA1 ASN 239 HD21 -0.05 0.27 -0.22 -0.04 7.03 6.99 1byaA1 ASN 239 HD22 0.06 -0.02 -0.12 -0.04 7.74 7.62 1byaA1 ASP 240 H 0.05 0.50 -0.39 -0.55 8.40 8.01 1byaA1 ASP 240 HA -0.01 0.05 0.46 -0.75 4.63 4.38 1byaA1 ASP 240 HB2 -0.02 0.12 0.02 -0.04 2.71 2.79 1byaA1 ASP 240 HB3 -0.04 0.15 0.12 -0.04 2.70 2.88 1byaA1 VAL 241 H -0.07 0.14 0.24 -0.55 8.24 8.00 1byaA1 VAL 241 HA -0.36 0.27 0.70 -0.75 4.13 3.98 1byaA1 VAL 241 HB -0.01 0.02 -0.01 -0.04 2.12 2.08 1byaA1 VAL 241 HG13 -0.10 -0.05 0.06 -0.04 0.97 0.84 1byaA1 VAL 241 HG23 0.13 0.05 0.09 -0.04 0.95 1.18 1byaA1 PRO 242 HA -0.21 0.17 0.65 -0.51 4.44 4.54 1byaA1 PRO 242 HB2 -0.27 0.10 -0.19 -0.04 2.28 1.88 1byaA1 PRO 242 HB3 -0.56 0.06 0.04 -0.04 2.02 1.52 1byaA1 PRO 242 HG2 -0.73 0.03 0.06 -0.04 2.03 1.34 1byaA1 PRO 242 HG3 -1.31 0.03 0.06 -0.04 2.03 0.77 1byaA1 PRO 242 HD2 -1.42 0.11 0.24 -0.04 3.68 2.57 1byaA1 PRO 242 HD3 -1.94 0.26 0.15 -0.04 3.65 2.08 1byaA1 GLU 243 H -0.22 0.19 -0.07 -0.55 8.60 7.96 1byaA1 GLU 243 HA -0.03 0.09 0.40 -0.75 4.29 4.00 1byaA1 GLU 243 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 1byaA1 GLU 243 HB3 -0.04 0.01 0.11 -0.04 1.99 2.02 1byaA1 GLU 243 HG2 -0.05 0.03 -0.07 -0.04 2.34 2.21 1byaA1 GLU 243 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 1byaA1 SER 244 H -0.09 -0.00 -1.02 -0.55 8.46 6.80 1byaA1 SER 244 HA -0.02 0.15 0.27 -0.75 4.49 4.14 1byaA1 SER 244 HB2 -0.03 0.00 -0.01 -0.04 3.95 3.87 1byaA1 SER 244 HB3 -0.07 0.02 0.02 -0.04 3.93 3.87 1byaA1 THR 245 H 0.01 0.50 -0.34 -0.55 8.28 7.90 1byaA1 THR 245 HA 0.02 0.20 0.95 -0.75 4.39 4.80 1byaA1 THR 245 HB 0.08 0.04 0.01 -0.04 4.32 4.41 1byaA1 THR 245 HG23 0.05 0.09 -0.14 -0.04 1.22 1.18 1byaA1 GLY 246 H 0.02 0.28 0.25 -0.55 8.43 8.44 1byaA1 GLY 246 HA2 0.01 0.15 0.26 -0.51 4.01 3.92 1byaA1 GLY 246 HA3 0.01 0.05 0.38 -0.51 4.01 3.93 1byaA1 PHE 247 H 0.09 0.35 -0.11 -0.55 8.34 8.11 1byaA1 PHE 247 HA -0.14 -0.12 0.49 -0.75 4.62 4.10 1byaA1 PHE 247 HB2 -0.22 -0.12 -0.23 -0.04 3.15 2.53 1byaA1 PHE 247 HB3 -0.53 0.10 0.01 -0.04 3.06 2.59 1byaA1 PHE 247 HD2 -1.06 -0.01 -0.13 -0.04 7.28 6.04 1byaA1 PHE 247 HE2 -0.21 0.08 -0.04 -0.04 7.38 7.17 1byaA1 PHE 247 HZ 0.00 0.12 -0.01 -0.04 7.32 7.40 1byaA1 PHE 248 H 0.13 0.11 -0.14 -0.55 8.34 7.89 1byaA1 PHE 248 HA -0.04 0.16 0.65 -0.75 4.62 4.63 1byaA1 PHE 248 HB2 -0.09 0.07 0.09 -0.04 3.15 3.18 1byaA1 PHE 248 HB3 -0.20 -0.07 0.04 -0.04 3.06 2.79 1byaA1 PHE 248 HD2 -0.17 0.06 -0.00 -0.04 7.28 7.13 1byaA1 PHE 248 HE2 -0.07 0.09 -0.04 -0.04 7.38 7.33 1byaA1 PHE 248 HZ -0.27 0.03 -0.08 -0.04 7.32 6.95 1byaA1 LYS 249 H 0.10 0.29 -0.14 -0.55 8.42 8.11 1byaA1 LYS 249 HA 0.05 -0.03 0.38 -0.75 4.32 3.96 1byaA1 LYS 249 HB2 0.02 -0.05 0.11 -0.04 1.87 1.92 1byaA1 LYS 249 HB3 0.03 0.25 0.10 -0.04 1.79 2.12 1byaA1 LYS 249 HG2 0.02 0.07 -0.01 -0.04 1.46 1.51 1byaA1 LYS 249 HG3 0.04 -0.11 -0.58 -0.04 1.46 0.76 1byaA1 LYS 249 HD2 -0.01 0.00 -0.17 -0.04 1.69 1.47 1byaA1 LYS 249 HD3 0.01 0.08 -0.14 -0.04 1.68 1.59 1byaA1 LYS 249 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 1byaA1 LYS 249 HE3 0.00 -0.11 -0.10 -0.04 2.99 2.74 1byaA1 SER 250 H 0.05 0.09 0.14 -0.55 8.46 8.20 1byaA1 SER 250 HA 0.13 0.01 0.44 -0.75 4.49 4.31 1byaA1 SER 250 HB2 0.05 -0.01 0.13 -0.04 3.95 4.08 1byaA1 SER 250 HB3 0.03 -0.01 0.19 -0.04 3.93 4.10 1byaA1 ASN 251 H 0.02 0.12 0.18 -0.55 8.53 8.30 1byaA1 ASN 251 HA -0.11 0.00 0.30 -0.75 4.76 4.20 1byaA1 ASN 251 HB2 -0.03 0.34 0.32 -0.04 2.88 3.47 1byaA1 ASN 251 HB3 -0.05 -0.02 0.22 -0.04 2.79 2.89 1byaA1 ASN 251 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.88 1byaA1 ASN 251 HD22 -0.01 0.05 -0.10 -0.04 7.74 7.64 1byaA1 GLY 252 H 0.02 0.39 -0.26 -0.55 8.43 8.04 1byaA1 GLY 252 HA2 -0.05 0.10 0.15 -0.51 4.01 3.71 1byaA1 GLY 252 HA3 0.03 0.06 0.09 -0.51 4.01 3.68 1byaA1 THR 253 H -0.22 0.24 0.36 -0.55 8.28 8.11 1byaA1 THR 253 HA -0.28 0.14 0.58 -0.75 4.39 4.08 1byaA1 THR 253 HB -0.53 -0.04 0.11 -0.04 4.32 3.82 1byaA1 THR 253 HG23 -0.24 -0.02 -0.01 -0.04 1.22 0.90 1byaA1 TYR 254 H -0.48 0.61 0.10 -0.55 8.29 7.97 1byaA1 TYR 254 HA -0.91 0.01 0.31 -0.75 4.56 3.22 1byaA1 TYR 254 HB2 -0.21 0.02 0.07 -0.04 3.06 2.90 1byaA1 TYR 254 HB3 -0.88 0.08 0.07 -0.04 2.98 2.21 1byaA1 TYR 254 HD2 -0.03 0.18 0.08 -0.04 7.15 7.34 1byaA1 TYR 254 HE2 0.06 0.08 -0.09 -0.04 6.85 6.86 1byaA1 VAL 255 H -0.55 0.06 -1.06 -0.55 8.24 6.14 1byaA1 VAL 255 HA -0.38 0.21 0.70 -0.75 4.13 3.90 1byaA1 VAL 255 HB -0.68 -0.02 -0.23 -0.04 2.12 1.14 1byaA1 VAL 255 HG13 -0.21 0.00 -0.13 -0.04 0.97 0.59 1byaA1 VAL 255 HG23 -0.55 -0.00 -0.07 -0.04 0.95 0.29 1byaA1 THR 256 H -0.33 0.30 -0.16 -0.55 8.28 7.54 1byaA1 THR 256 HA -0.15 0.20 0.69 -0.75 4.39 4.37 1byaA1 THR 256 HB -0.27 0.26 0.33 -0.04 4.32 4.60 1byaA1 THR 256 HG23 -0.27 -0.13 0.02 -0.04 1.22 0.81 1byaA1 GLU 257 H -0.11 0.25 0.18 -0.55 8.60 8.38 1byaA1 GLU 257 HA -0.02 0.14 0.32 -0.75 4.29 3.97 1byaA1 GLU 257 HB2 0.08 0.08 0.11 -0.04 2.09 2.32 1byaA1 GLU 257 HB3 0.01 0.04 0.15 -0.04 1.99 2.15 1byaA1 GLU 257 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.20 1byaA1 GLU 257 HG3 0.12 0.02 -0.39 -0.04 2.34 2.05 1byaA1 LYS 258 H -0.40 0.00 -0.45 -0.55 8.42 7.02 1byaA1 LYS 258 HA -2.03 0.20 0.64 -0.75 4.32 2.38 1byaA1 LYS 258 HB2 -1.79 0.06 0.04 -0.04 1.87 0.14 1byaA1 LYS 258 HB3 -0.62 -0.05 0.06 -0.04 1.79 1.14 1byaA1 LYS 258 HG2 -0.52 0.01 -0.51 -0.04 1.46 0.40 1byaA1 LYS 258 HG3 -1.13 0.04 0.01 -0.04 1.46 0.34 1byaA1 LYS 258 HD2 -0.44 0.02 -0.01 -0.04 1.69 1.21 1byaA1 LYS 258 HD3 -0.31 -0.04 -0.06 -0.04 1.68 1.23 1byaA1 LYS 258 HE2 -0.24 0.12 0.03 -0.04 2.99 2.86 1byaA1 LYS 258 HE3 -0.12 0.01 0.03 -0.04 2.99 2.87 1byaA1 GLY 259 H -0.30 0.18 -0.17 -0.55 8.43 7.59 1byaA1 GLY 259 HA2 -0.03 0.03 0.52 -0.51 4.01 4.02 1byaA1 GLY 259 HA3 -0.29 0.28 0.31 -0.51 4.01 3.80 1byaA1 LYS 260 H -0.07 0.57 -0.04 -0.55 8.42 8.32 1byaA1 LYS 260 HA 0.13 0.11 0.38 -0.75 4.32 4.18 1byaA1 LYS 260 HB2 0.06 -0.05 -0.11 -0.04 1.87 1.73 1byaA1 LYS 260 HB3 0.15 0.02 -0.18 -0.04 1.79 1.74 1byaA1 LYS 260 HG2 0.08 0.09 -0.15 -0.04 1.46 1.45 1byaA1 LYS 260 HG3 -0.05 0.13 -0.41 -0.04 1.46 1.09 1byaA1 LYS 260 HD2 0.07 -0.01 -0.12 -0.04 1.69 1.59 1byaA1 LYS 260 HD3 0.03 0.02 -0.10 -0.04 1.68 1.59 1byaA1 LYS 260 HE2 -0.05 0.20 -0.17 -0.04 2.99 2.93 1byaA1 LYS 260 HE3 -0.01 -0.12 -0.34 -0.04 2.99 2.48 1byaA1 PHE 261 H 0.14 0.19 -0.41 -0.55 8.34 7.71 1byaA1 PHE 261 HA 0.16 0.12 0.67 -0.75 4.62 4.82 1byaA1 PHE 261 HB2 0.14 0.20 0.17 -0.04 3.15 3.61 1byaA1 PHE 261 HB3 -0.05 0.01 0.07 -0.04 3.06 3.05 1byaA1 PHE 261 HD2 0.30 0.02 -0.23 -0.04 7.28 7.33 1byaA1 PHE 261 HE2 0.10 0.00 -0.10 -0.04 7.38 7.34 1byaA1 PHE 261 HZ 0.12 0.05 -0.20 -0.04 7.32 7.25 1byaA1 PHE 262 H 0.34 0.37 -0.36 -0.55 8.34 8.13 1byaA1 PHE 262 HA 0.36 0.01 0.38 -0.75 4.62 4.62 1byaA1 PHE 262 HB2 -0.04 0.11 0.15 -0.04 3.15 3.33 1byaA1 PHE 262 HB3 -0.03 0.14 0.19 -0.04 3.06 3.32 1byaA1 PHE 262 HD2 -0.43 0.05 -0.03 -0.04 7.28 6.83 1byaA1 PHE 262 HE2 -1.56 0.01 -0.04 -0.04 7.38 5.74 1byaA1 PHE 262 HZ -1.41 -0.07 -0.04 -0.04 7.32 5.76 1byaA1 LEU 263 H 0.08 0.78 -0.04 -0.55 8.37 8.64 1byaA1 LEU 263 HA -0.49 -0.03 0.47 -0.75 4.35 3.55 1byaA1 LEU 263 HB2 -0.53 0.07 0.06 -0.04 1.64 1.19 1byaA1 LEU 263 HB3 -1.40 -0.01 -0.04 -0.04 1.64 0.15 1byaA1 LEU 263 HG 0.27 0.10 0.11 -0.04 1.64 2.08 1byaA1 LEU 263 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.90 1byaA1 LEU 263 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.89 1byaA1 THR 264 H -0.01 0.34 -0.59 -0.55 8.28 7.47 1byaA1 THR 264 HA 0.20 0.08 0.64 -0.75 4.39 4.56 1byaA1 THR 264 HB -0.06 0.07 0.17 -0.04 4.32 4.46 1byaA1 THR 264 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.12 1byaA1 TRP 265 H 0.05 0.53 -0.08 -0.55 7.97 7.93 1byaA1 TRP 265 HA -0.09 0.00 0.29 -0.75 4.62 4.06 1byaA1 TRP 265 HB2 -0.15 0.02 0.08 -0.04 3.23 3.14 1byaA1 TRP 265 HB3 -0.03 0.11 0.24 -0.04 3.23 3.51 1byaA1 TRP 265 HD1 0.11 0.02 -0.05 -0.04 7.22 7.26 1byaA1 TRP 265 HE1 0.19 -0.01 -0.19 -0.04 10.20 10.15 1byaA1 TRP 265 HE3 -0.42 0.09 0.06 -0.04 7.59 7.28 1byaA1 TRP 265 HZ2 0.18 -0.01 0.05 -0.04 7.44 7.63 1byaA1 TRP 265 HZ3 -0.06 -0.06 -0.01 -0.04 7.13 6.96 1byaA1 TRP 265 HH2 0.07 -0.04 -0.03 -0.04 7.19 7.15 1byaA1 TYR 266 H -0.03 0.71 0.02 -0.55 8.29 8.44 1byaA1 TYR 266 HA -0.95 -0.06 0.37 -0.75 4.56 3.17 1byaA1 TYR 266 HB2 -0.91 -0.02 0.09 -0.04 3.06 2.17 1byaA1 TYR 266 HB3 -0.75 0.07 0.11 -0.04 2.98 2.37 1byaA1 TYR 266 HD2 -0.24 0.03 -0.06 -0.04 7.15 6.84 1byaA1 TYR 266 HE2 -0.36 0.03 -0.17 -0.04 6.85 6.31 1byaA1 SER 267 H -0.10 0.50 -0.28 -0.55 8.46 8.03 1byaA1 SER 267 HA -0.08 0.07 0.50 -0.75 4.49 4.23 1byaA1 SER 267 HB2 0.07 -0.03 0.19 -0.04 3.95 4.14 1byaA1 SER 267 HB3 0.09 -0.06 0.11 -0.04 3.93 4.02 1byaA1 ASN 268 H -0.13 0.63 -0.12 -0.55 8.53 8.36 1byaA1 ASN 268 HA -0.06 -0.01 0.50 -0.75 4.76 4.43 1byaA1 ASN 268 HB2 -0.14 0.23 0.18 -0.04 2.88 3.11 1byaA1 ASN 268 HB3 -0.09 -0.12 -0.02 -0.04 2.79 2.52 1byaA1 ASN 268 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 1byaA1 ASN 268 HD22 -0.01 -0.05 -0.09 -0.04 7.74 7.55 1byaA1 LYS 269 H -0.39 0.53 -0.19 -0.55 8.42 7.82 1byaA1 LYS 269 HA -0.18 0.00 0.52 -0.75 4.32 3.90 1byaA1 LYS 269 HB2 -0.31 0.22 0.13 -0.04 1.87 1.87 1byaA1 LYS 269 HB3 -0.22 -0.13 0.02 -0.04 1.79 1.43 1byaA1 LYS 269 HG2 -0.82 0.16 0.02 -0.04 1.46 0.78 1byaA1 LYS 269 HG3 -1.08 -0.05 -0.01 -0.04 1.46 0.28 1byaA1 LYS 269 HD2 -0.21 -0.09 -0.04 -0.04 1.69 1.31 1byaA1 LYS 269 HD3 -0.17 -0.03 0.01 -0.04 1.68 1.45 1byaA1 LYS 269 HE2 -0.43 0.06 -0.07 -0.04 2.99 2.51 1byaA1 LYS 269 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.81 1byaA1 LEU 270 H -0.19 0.39 -0.23 -0.55 8.37 7.80 1byaA1 LEU 270 HA -0.13 -0.01 0.49 -0.75 4.35 3.94 1byaA1 LEU 270 HB2 -0.09 0.21 0.17 -0.04 1.64 1.90 1byaA1 LEU 270 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 1byaA1 LEU 270 HG -0.39 0.06 0.09 -0.04 1.64 1.36 1byaA1 LEU 270 HD13 -0.27 0.08 -0.01 -0.04 0.93 0.68 1byaA1 LEU 270 HD23 -0.74 -0.04 -0.11 -0.04 0.89 -0.04 1byaA1 LEU 271 H -0.05 0.43 -0.01 -0.55 8.37 8.19 1byaA1 LEU 271 HA 0.00 0.02 0.37 -0.75 4.35 3.99 1byaA1 LEU 271 HB2 -0.02 0.08 0.11 -0.04 1.64 1.77 1byaA1 LEU 271 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 1byaA1 LEU 271 HG -0.01 0.14 0.04 -0.04 1.64 1.77 1byaA1 LEU 271 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1byaA1 LEU 271 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1byaA1 ASN 272 H -0.03 0.50 -0.34 -0.55 8.53 8.11 1byaA1 ASN 272 HA 0.01 0.11 0.69 -0.75 4.76 4.81 1byaA1 ASN 272 HB2 -0.02 0.12 0.14 -0.04 2.88 3.08 1byaA1 ASN 272 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 1byaA1 ASN 272 HD21 0.00 -0.07 0.00 -0.04 7.03 6.92 1byaA1 ASN 272 HD22 -0.02 0.10 -0.00 -0.04 7.74 7.77 1byaA1 HIS 273 H 0.07 0.66 -0.04 -0.55 8.41 8.55 1byaA1 HIS 273 HA -0.02 -0.07 0.44 -0.75 4.63 4.22 1byaA1 HIS 273 HB2 -0.05 -0.02 0.20 -0.04 3.26 3.35 1byaA1 HIS 273 HB3 -0.08 0.14 0.35 -0.04 3.20 3.56 1byaA1 HIS 273 HD2 -0.06 0.02 0.05 -0.04 6.97 6.93 1byaA1 HIS 273 HE1 0.15 -0.07 -0.01 -0.04 7.75 7.78 1byaA1 GLY 274 H 0.04 0.82 0.02 -0.55 8.43 8.76 1byaA1 GLY 274 HA2 -0.16 -0.01 0.31 -0.51 4.01 3.63 1byaA1 GLY 274 HA3 -0.04 0.07 0.30 -0.51 4.01 3.83 1byaA1 ASP 275 H -0.01 0.41 -0.39 -0.55 8.40 7.86 1byaA1 ASP 275 HA 0.05 0.05 0.32 -0.75 4.63 4.30 1byaA1 ASP 275 HB2 0.04 0.23 0.20 -0.04 2.71 3.13 1byaA1 ASP 275 HB3 0.03 -0.01 0.16 -0.04 2.70 2.84 1byaA1 GLN 276 H -0.03 0.55 -0.06 -0.55 8.47 8.38 1byaA1 GLN 276 HA 0.01 0.07 0.36 -0.75 4.36 4.04 1byaA1 GLN 276 HB2 -0.04 0.13 0.04 -0.04 2.15 2.23 1byaA1 GLN 276 HB3 -0.03 -0.09 -0.23 -0.04 2.02 1.64 1byaA1 GLN 276 HG2 0.01 -0.02 0.02 -0.04 2.40 2.36 1byaA1 GLN 276 HG3 0.01 0.11 0.05 -0.04 2.39 2.51 1byaA1 GLN 276 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.81 1byaA1 GLN 276 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 1byaA1 ILE 277 H -0.14 0.49 -0.15 -0.55 8.25 7.89 1byaA1 ILE 277 HA -0.07 0.01 0.81 -0.75 4.18 4.19 1byaA1 ILE 277 HB -0.24 0.18 0.19 -0.04 1.89 1.97 1byaA1 ILE 277 HG12 -0.03 -0.09 0.10 -0.04 1.49 1.44 1byaA1 ILE 277 HG13 -0.14 -0.04 0.01 -0.04 1.21 1.01 1byaA1 ILE 277 HG23 -0.14 -0.00 -0.05 -0.04 0.93 0.70 1byaA1 ILE 277 HD13 -0.43 0.01 0.02 -0.04 0.88 0.44 1byaA1 LEU 278 H -0.17 0.65 -0.01 -0.55 8.37 8.30 1byaA1 LEU 278 HA -0.16 -0.03 0.28 -0.75 4.35 3.69 1byaA1 LEU 278 HB2 -0.36 0.36 0.21 -0.04 1.64 1.82 1byaA1 LEU 278 HB3 -1.21 0.05 -0.06 -0.04 1.64 0.38 1byaA1 LEU 278 HG -0.48 0.02 -0.03 -0.04 1.64 1.10 1byaA1 LEU 278 HD13 -0.15 -0.03 -0.01 -0.04 0.93 0.70 1byaA1 LEU 278 HD23 -0.19 0.01 -0.09 -0.04 0.89 0.57 1byaA1 ASP 279 H -0.05 0.24 -0.42 -0.55 8.40 7.62 1byaA1 ASP 279 HA 0.14 0.09 0.53 -0.75 4.63 4.64 1byaA1 ASP 279 HB2 0.02 0.14 0.16 -0.04 2.71 3.00 1byaA1 ASP 279 HB3 0.04 -0.06 -0.19 -0.04 2.70 2.44 1byaA1 GLU 280 H -0.01 0.35 -0.34 -0.55 8.60 8.05 1byaA1 GLU 280 HA 0.01 0.02 0.58 -0.75 4.29 4.14 1byaA1 GLU 280 HB2 -0.01 0.21 0.21 -0.04 2.09 2.46 1byaA1 GLU 280 HB3 0.00 -0.11 0.05 -0.04 1.99 1.89 1byaA1 GLU 280 HG2 -0.01 0.27 0.17 -0.04 2.34 2.73 1byaA1 GLU 280 HG3 -0.02 -0.09 0.06 -0.04 2.34 2.25 1byaA1 ALA 281 H 0.01 0.54 -0.10 -0.55 8.40 8.30 1byaA1 ALA 281 HA 0.13 -0.03 0.40 -0.75 4.34 4.09 1byaA1 ALA 281 HB3 0.08 0.03 -0.02 -0.04 1.41 1.46 1byaA1 ASN 282 H 0.06 0.53 -0.21 -0.55 8.53 8.36 1byaA1 ASN 282 HA 0.13 0.09 0.41 -0.75 4.76 4.64 1byaA1 ASN 282 HB2 0.13 0.17 0.23 -0.04 2.88 3.37 1byaA1 ASN 282 HB3 0.10 -0.03 0.08 -0.04 2.79 2.90 1byaA1 ASN 282 HD21 0.13 0.85 0.15 -0.04 7.03 8.12 1byaA1 ASN 282 HD22 0.09 -0.14 -0.16 -0.04 7.74 7.50 1byaA1 LYS 283 H 0.05 0.33 -0.33 -0.55 8.42 7.92 1byaA1 LYS 283 HA 0.03 0.02 0.36 -0.75 4.32 3.97 1byaA1 LYS 283 HB2 0.01 0.15 0.24 -0.04 1.87 2.23 1byaA1 LYS 283 HB3 -0.00 -0.06 -0.02 -0.04 1.79 1.66 1byaA1 LYS 283 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 1byaA1 LYS 283 HG3 0.03 0.12 0.10 -0.04 1.46 1.68 1byaA1 LYS 283 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 1byaA1 LYS 283 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1byaA1 LYS 283 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1byaA1 LYS 283 HE3 0.02 0.10 -0.00 -0.04 2.99 3.07 1byaA1 ALA 284 H -0.02 0.55 -0.04 -0.55 8.40 8.34 1byaA1 ALA 284 HA -0.16 -0.04 0.32 -0.75 4.34 3.71 1byaA1 ALA 284 HB3 -0.31 -0.00 -0.07 -0.04 1.41 0.99 1byaA1 PHE 285 H 0.11 0.45 -0.50 -0.55 8.34 7.85 1byaA1 PHE 285 HA 0.02 0.15 0.96 -0.75 4.62 5.00 1byaA1 PHE 285 HB2 0.02 0.10 -0.09 -0.04 3.15 3.14 1byaA1 PHE 285 HB3 0.02 -0.07 0.06 -0.04 3.06 3.02 1byaA1 PHE 285 HD2 0.03 0.12 -0.06 -0.04 7.28 7.33 1byaA1 PHE 285 HE2 0.14 -0.07 -0.11 -0.04 7.38 7.30 1byaA1 PHE 285 HZ -0.01 -0.11 -0.09 -0.04 7.32 7.07 1byaA1 LEU 286 H 0.06 0.34 -0.23 -0.55 8.37 7.98 1byaA1 LEU 286 HA 0.07 0.09 0.42 -0.75 4.35 4.18 1byaA1 LEU 286 HB2 0.03 0.18 0.20 -0.04 1.64 2.02 1byaA1 LEU 286 HB3 0.02 -0.10 0.01 -0.04 1.64 1.52 1byaA1 LEU 286 HG 0.05 0.01 -0.10 -0.04 1.64 1.55 1byaA1 LEU 286 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.85 1byaA1 LEU 286 HD23 0.03 0.01 0.06 -0.04 0.89 0.95 1byaA1 GLY 287 H 0.04 0.61 0.23 -0.55 8.43 8.76 1byaA1 GLY 287 HA2 0.02 -0.02 0.39 -0.51 4.01 3.88 1byaA1 GLY 287 HA3 0.02 0.05 0.46 -0.51 4.01 4.03 1byaA1 CYS 288 H 0.09 0.60 -0.40 -0.55 8.50 8.24 1byaA1 CYS 288 HA 0.04 0.03 0.44 -0.75 4.58 4.33 1byaA1 CYS 288 HB2 0.15 0.07 0.02 -0.04 2.97 3.17 1byaA1 CYS 288 HB3 0.09 -0.06 -0.03 -0.04 2.97 2.93 1byaA1 LYS 289 H 0.02 0.13 0.04 -0.55 8.42 8.06 1byaA1 LYS 289 HA 0.01 0.32 0.48 -0.75 4.32 4.37 1byaA1 LYS 289 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 1byaA1 LYS 289 HB3 0.01 0.02 0.10 -0.04 1.79 1.87 1byaA1 LYS 289 HG2 -0.00 0.25 -0.20 -0.04 1.46 1.46 1byaA1 LYS 289 HG3 0.00 -0.02 -0.37 -0.04 1.46 1.03 1byaA1 LYS 289 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1byaA1 LYS 289 HD3 0.00 0.00 0.05 -0.04 1.68 1.70 1byaA1 LYS 289 HE2 -0.00 -0.08 0.04 -0.04 2.99 2.91 1byaA1 LYS 289 HE3 -0.00 0.01 0.05 -0.04 2.99 3.00 1byaA1 VAL 290 H -0.00 0.54 -0.22 -0.55 8.24 8.01 1byaA1 VAL 290 HA -0.03 0.31 0.75 -0.75 4.13 4.40 1byaA1 VAL 290 HB -0.15 -0.09 -0.23 -0.04 2.12 1.60 1byaA1 VAL 290 HG13 -0.06 0.03 -0.35 -0.04 0.97 0.55 1byaA1 VAL 290 HG23 -0.15 -0.03 -0.32 -0.04 0.95 0.41 1byaA1 LYS 291 H -0.05 0.36 0.24 -0.55 8.42 8.42 1byaA1 LYS 291 HA -0.03 0.20 0.83 -0.75 4.32 4.56 1byaA1 LYS 291 HB2 0.03 0.07 0.12 -0.04 1.87 2.05 1byaA1 LYS 291 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.72 1byaA1 LYS 291 HG2 -0.12 0.07 0.11 -0.04 1.46 1.48 1byaA1 LYS 291 HG3 -0.04 0.08 0.11 -0.04 1.46 1.56 1byaA1 LYS 291 HD2 0.09 -0.00 -0.05 -0.04 1.69 1.68 1byaA1 LYS 291 HD3 -0.18 -0.03 -0.02 -0.04 1.68 1.41 1byaA1 LYS 291 HE2 -0.07 0.03 0.02 -0.04 2.99 2.93 1byaA1 LYS 291 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1byaA1 LEU 292 H -0.04 0.29 0.16 -0.55 8.37 8.24 1byaA1 LEU 292 HA -0.12 0.16 0.90 -0.75 4.35 4.54 1byaA1 LEU 292 HB2 -0.01 0.16 0.09 -0.04 1.64 1.84 1byaA1 LEU 292 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.46 1byaA1 LEU 292 HG -0.04 -0.09 -0.00 -0.04 1.64 1.46 1byaA1 LEU 292 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.67 1byaA1 LEU 292 HD23 0.04 0.02 -0.14 -0.04 0.89 0.78 1byaA1 ALA 293 H -0.09 0.39 0.36 -0.55 8.40 8.52 1byaA1 ALA 293 HA -0.05 0.21 0.78 -0.75 4.34 4.52 1byaA1 ALA 293 HB3 -0.05 -0.01 -0.18 -0.04 1.41 1.14 1byaA1 ILE 294 H -0.04 0.62 0.33 -0.55 8.25 8.62 1byaA1 ILE 294 HA -0.04 0.18 0.79 -0.75 4.18 4.35 1byaA1 ILE 294 HB -0.03 -0.01 0.15 -0.04 1.89 1.96 1byaA1 ILE 294 HG12 -0.03 0.08 -0.05 -0.04 1.49 1.45 1byaA1 ILE 294 HG13 -0.01 -0.09 -0.37 -0.04 1.21 0.69 1byaA1 ILE 294 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.74 1byaA1 ILE 294 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1byaA1 LYS 295 H -0.02 0.26 0.15 -0.55 8.42 8.25 1byaA1 LYS 295 HA 0.02 0.44 1.02 -0.75 4.32 5.04 1byaA1 LYS 295 HB2 -0.03 0.06 -0.05 -0.04 1.87 1.82 1byaA1 LYS 295 HB3 0.00 -0.01 -0.17 -0.04 1.79 1.56 1byaA1 LYS 295 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.25 1byaA1 LYS 295 HG3 -0.01 0.05 -0.22 -0.04 1.46 1.24 1byaA1 LYS 295 HD2 -0.04 -0.02 -0.24 -0.04 1.69 1.34 1byaA1 LYS 295 HD3 -0.04 -0.00 -0.17 -0.04 1.68 1.43 1byaA1 LYS 295 HE2 -0.02 0.04 -0.23 -0.04 2.99 2.74 1byaA1 LYS 295 HE3 -0.04 -0.07 -0.20 -0.04 2.99 2.64 1byaA1 VAL 296 H 0.09 0.66 0.19 -0.55 8.24 8.62 1byaA1 VAL 296 HA 0.12 0.08 0.76 -0.75 4.13 4.34 1byaA1 VAL 296 HB 0.06 0.03 -0.05 -0.04 2.12 2.11 1byaA1 VAL 296 HG13 -0.16 0.00 -0.11 -0.04 0.97 0.66 1byaA1 VAL 296 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 1byaA1 SER 297 H 0.31 0.19 0.01 -0.55 8.46 8.42 1byaA1 SER 297 HA 0.07 0.07 0.49 -0.75 4.49 4.37 1byaA1 SER 297 HB2 0.22 0.03 -0.09 -0.04 3.95 4.07 1byaA1 SER 297 HB3 0.46 0.03 -0.03 -0.04 3.93 4.36 1byaA1 GLY 298 H -0.08 0.10 -0.01 -0.55 8.43 7.90 1byaA1 GLY 298 HA2 0.05 0.25 0.75 -0.51 4.01 4.55 1byaA1 GLY 298 HA3 -0.37 -0.03 0.23 -0.51 4.01 3.32 1byaA1 ILE 299 H 0.09 0.34 -0.21 -0.55 8.25 7.92 1byaA1 ILE 299 HA -0.66 0.08 0.83 -0.75 4.18 3.67 1byaA1 ILE 299 HB -0.07 0.05 0.05 -0.04 1.89 1.88 1byaA1 ILE 299 HG12 -0.59 0.01 -0.13 -0.04 1.49 0.74 1byaA1 ILE 299 HG13 -0.01 -0.12 -0.49 -0.04 1.21 0.55 1byaA1 ILE 299 HG23 -1.23 0.02 -0.22 -0.04 0.93 -0.54 1byaA1 ILE 299 HD13 0.09 0.05 -0.12 -0.04 0.88 0.86 1byaA1 HIS 300 H 0.07 0.17 -0.02 -0.55 8.41 8.09 1byaA1 HIS 300 HA 0.00 0.25 0.66 -0.75 4.63 4.79 1byaA1 HIS 300 HB2 0.05 -0.19 -0.04 -0.04 3.26 3.04 1byaA1 HIS 300 HB3 0.00 0.09 -0.08 -0.04 3.20 3.16 1byaA1 HIS 300 HD2 0.33 0.26 0.01 -0.04 6.97 7.52 1byaA1 HIS 300 HE1 0.15 0.03 -0.04 -0.04 7.75 7.85 1byaA1 TRP 301 H -0.29 0.05 -0.03 -0.55 7.97 7.16 1byaA1 TRP 301 HA -0.32 0.06 0.63 -0.75 4.62 4.24 1byaA1 TRP 301 HB2 -0.83 0.20 -0.02 -0.04 3.23 2.54 1byaA1 TRP 301 HB3 -0.43 -0.07 0.02 -0.04 3.23 2.71 1byaA1 TRP 301 HD1 -0.18 0.08 -0.34 -0.04 7.22 6.74 1byaA1 TRP 301 HE1 0.28 0.41 -0.02 -0.04 10.20 10.83 1byaA1 TRP 301 HE3 -1.17 -0.14 0.07 -0.04 7.59 6.30 1byaA1 TRP 301 HZ2 -0.89 0.06 -0.05 -0.04 7.44 6.52 1byaA1 TRP 301 HZ3 0.11 0.08 0.10 -0.04 7.13 7.37 1byaA1 TRP 301 HH2 -0.41 0.02 -0.01 -0.04 7.19 6.75 1byaA1 TRP 302 H -0.29 0.41 0.03 -0.55 7.97 7.56 1byaA1 TRP 302 HA -0.05 0.06 0.35 -0.75 4.62 4.23 1byaA1 TRP 302 HB2 -0.16 -0.07 0.19 -0.04 3.23 3.16 1byaA1 TRP 302 HB3 -0.14 -0.14 0.22 -0.04 3.23 3.14 1byaA1 TRP 302 HD1 0.02 -0.02 -0.22 -0.04 7.22 6.96 1byaA1 TRP 302 HE1 0.07 0.21 -0.20 -0.04 10.20 10.23 1byaA1 TRP 302 HE3 -0.05 -0.08 -0.00 -0.04 7.59 7.41 1byaA1 TRP 302 HZ2 -0.08 0.22 0.16 -0.04 7.44 7.71 1byaA1 TRP 302 HZ3 -0.03 -0.03 -0.07 -0.04 7.13 6.95 1byaA1 TRP 302 HH2 -0.05 -0.00 0.07 -0.04 7.19 7.17 1byaA1 TYR 303 H 0.10 0.27 -0.37 -0.55 8.29 7.73 1byaA1 TYR 303 HA -0.13 0.08 0.27 -0.75 4.56 4.02 1byaA1 TYR 303 HB2 0.04 0.00 0.07 -0.04 3.06 3.13 1byaA1 TYR 303 HB3 0.02 -0.10 0.09 -0.04 2.98 2.96 1byaA1 TYR 303 HD2 0.12 -0.00 -0.08 -0.04 7.15 7.15 1byaA1 TYR 303 HE2 0.11 0.00 -0.07 -0.04 6.85 6.85 1byaA1 LYS 304 H 0.01 0.24 -0.39 -0.55 8.42 7.72 1byaA1 LYS 304 HA -0.09 0.21 0.69 -0.75 4.32 4.38 1byaA1 LYS 304 HB2 0.03 0.06 -0.04 -0.04 1.87 1.89 1byaA1 LYS 304 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 1byaA1 LYS 304 HG2 0.20 0.01 -0.38 -0.04 1.46 1.25 1byaA1 LYS 304 HG3 0.12 0.02 -0.57 -0.04 1.46 0.98 1byaA1 LYS 304 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 1byaA1 LYS 304 HD3 0.12 -0.02 -0.07 -0.04 1.68 1.67 1byaA1 LYS 304 HE2 0.06 0.18 -0.13 -0.04 2.99 3.06 1byaA1 LYS 304 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1byaA1 VAL 305 H -0.11 0.39 -0.13 -0.55 8.24 7.85 1byaA1 VAL 305 HA 0.02 0.16 0.73 -0.75 4.13 4.29 1byaA1 VAL 305 HB 0.04 -0.08 0.13 -0.04 2.12 2.17 1byaA1 VAL 305 HG13 0.18 0.01 -0.00 -0.04 0.97 1.12 1byaA1 VAL 305 HG23 0.19 -0.05 0.11 -0.04 0.95 1.16 1byaA1 GLU 306 H 0.04 0.16 0.10 -0.55 8.60 8.35 1byaA1 GLU 306 HA 0.11 0.11 0.35 -0.75 4.29 4.11 1byaA1 GLU 306 HB2 0.11 -0.07 0.01 -0.04 2.09 2.10 1byaA1 GLU 306 HB3 0.19 0.04 -0.22 -0.04 1.99 1.96 1byaA1 GLU 306 HG2 0.09 0.04 0.05 -0.04 2.34 2.48 1byaA1 GLU 306 HG3 0.07 -0.01 0.07 -0.04 2.34 2.42 1byaA1 ASN 307 H 0.00 -0.05 -0.41 -0.55 8.53 7.53 1byaA1 ASN 307 HA -0.13 0.19 0.73 -0.75 4.76 4.79 1byaA1 ASN 307 HB2 -0.27 -0.01 -0.00 -0.04 2.88 2.55 1byaA1 ASN 307 HB3 -0.38 0.11 0.05 -0.04 2.79 2.53 1byaA1 ASN 307 HD21 -0.10 -0.06 -0.02 -0.04 7.03 6.80 1byaA1 ASN 307 HD22 -0.03 0.05 -0.02 -0.04 7.74 7.69 1byaA1 HIS 308 H -0.07 0.35 -0.15 -0.55 8.41 8.00 1byaA1 HIS 308 HA 0.04 0.22 0.27 -0.75 4.63 4.40 1byaA1 HIS 308 HB2 0.04 0.17 -0.08 -0.04 3.26 3.34 1byaA1 HIS 308 HB3 0.04 -0.13 0.17 -0.04 3.20 3.25 1byaA1 HIS 308 HD2 -0.02 0.06 -0.31 -0.04 6.97 6.66 1byaA1 HIS 308 HE1 -0.81 -0.01 -0.05 -0.04 7.75 6.83 1byaA1 ALA 309 H -0.16 0.03 -0.11 -0.55 8.40 7.61 1byaA1 ALA 309 HA -0.50 0.18 0.35 -0.75 4.34 3.61 1byaA1 ALA 309 HB3 -1.06 -0.00 -0.02 -0.04 1.41 0.29 1byaA1 ALA 310 H -0.01 0.11 -0.07 -0.55 8.40 7.89 1byaA1 ALA 310 HA -0.09 0.50 0.59 -0.75 4.34 4.58 1byaA1 ALA 310 HB3 -0.34 0.02 0.03 -0.04 1.41 1.08 1byaA1 GLU 311 H -0.06 0.10 -0.23 -0.55 8.60 7.87 1byaA1 GLU 311 HA 0.07 -0.04 0.40 -0.75 4.29 3.97 1byaA1 GLU 311 HB2 0.19 0.17 0.12 -0.04 2.09 2.53 1byaA1 GLU 311 HB3 0.22 0.14 0.06 -0.04 1.99 2.37 1byaA1 GLU 311 HG2 0.41 -0.07 0.05 -0.04 2.34 2.69 1byaA1 GLU 311 HG3 0.09 -0.03 0.03 -0.04 2.34 2.40 1byaA1 LEU 312 H 0.07 0.43 -0.13 -0.55 8.37 8.20 1byaA1 LEU 312 HA 0.21 0.08 0.33 -0.75 4.35 4.22 1byaA1 LEU 312 HB2 0.33 0.05 0.11 -0.04 1.64 2.09 1byaA1 LEU 312 HB3 0.43 -0.13 -0.04 -0.04 1.64 1.86 1byaA1 LEU 312 HG 0.21 0.31 0.03 -0.04 1.64 2.15 1byaA1 LEU 312 HD13 0.41 -0.05 -0.04 -0.04 0.93 1.21 1byaA1 LEU 312 HD23 0.25 -0.01 -0.02 -0.04 0.89 1.07 1byaA1 THR 313 H -0.06 0.62 -0.14 -0.55 8.28 8.16 1byaA1 THR 313 HA -0.22 -0.06 0.27 -0.75 4.39 3.64 1byaA1 THR 313 HB -0.25 -0.09 -0.45 -0.04 4.32 3.49 1byaA1 THR 313 HG23 -0.70 0.05 -0.17 -0.04 1.22 0.36 1byaA1 ALA 314 H 0.02 0.39 -0.61 -0.55 8.40 7.66 1byaA1 ALA 314 HA 0.03 -0.04 0.56 -0.75 4.34 4.14 1byaA1 ALA 314 HB3 -0.13 0.01 0.11 -0.04 1.41 1.36 1byaA1 GLY 315 H 0.12 0.49 -0.22 -0.55 8.43 8.27 1byaA1 GLY 315 HA2 0.03 -0.01 0.14 -0.51 4.01 3.66 1byaA1 GLY 315 HA3 -0.07 0.11 0.74 -0.51 4.01 4.28 1byaA1 TYR 316 H -0.09 0.37 -0.02 -0.55 8.29 8.00 1byaA1 TYR 316 HA -0.06 0.21 0.88 -0.75 4.56 4.83 1byaA1 TYR 316 HB2 0.03 -0.06 0.15 -0.04 3.06 3.14 1byaA1 TYR 316 HB3 -0.42 0.01 -0.01 -0.04 2.98 2.52 1byaA1 TYR 316 HD2 0.09 0.02 -0.04 -0.04 7.15 7.18 1byaA1 TYR 316 HE2 0.09 0.04 0.03 -0.04 6.85 6.96 1byaA1 TYR 317 H 0.16 0.30 0.07 -0.55 8.29 8.27 1byaA1 TYR 317 HA 0.07 0.07 0.47 -0.75 4.56 4.41 1byaA1 TYR 317 HB2 0.03 0.05 0.08 -0.04 3.06 3.18 1byaA1 TYR 317 HB3 -0.02 0.01 0.17 -0.04 2.98 3.10 1byaA1 TYR 317 HD2 0.04 0.05 -0.19 -0.04 7.15 7.00 1byaA1 TYR 317 HE2 0.08 0.03 -0.12 -0.04 6.85 6.80 1byaA1 ASN 318 H 0.09 0.59 -0.08 -0.55 8.53 8.59 1byaA1 ASN 318 HA -0.16 0.29 1.05 -0.75 4.76 5.19 1byaA1 ASN 318 HB2 -0.41 -0.08 -0.15 -0.04 2.88 2.19 1byaA1 ASN 318 HB3 -0.01 0.02 0.07 -0.04 2.79 2.82 1byaA1 ASN 318 HD21 0.27 0.02 -0.08 -0.04 7.03 7.21 1byaA1 ASN 318 HD22 0.27 -0.04 -0.08 -0.04 7.74 7.85 1byaA1 LEU 319 H -0.20 0.56 0.27 -0.55 8.37 8.46 1byaA1 LEU 319 HA -0.48 0.24 0.77 -0.75 4.35 4.13 1byaA1 LEU 319 HB2 -0.09 -0.01 -0.01 -0.04 1.64 1.49 1byaA1 LEU 319 HB3 0.01 -0.08 0.10 -0.04 1.64 1.63 1byaA1 LEU 319 HG 0.14 -0.00 -0.32 -0.04 1.64 1.42 1byaA1 LEU 319 HD13 0.26 0.01 -0.06 -0.04 0.93 1.09 1byaA1 LEU 319 HD23 0.20 0.09 -0.11 -0.04 0.89 1.03 1byaA1 ASN 320 H 0.01 0.24 0.16 -0.55 8.53 8.39 1byaA1 ASN 320 HA -0.04 0.16 0.43 -0.75 4.76 4.55 1byaA1 ASN 320 HB2 0.06 -0.03 0.11 -0.04 2.88 2.98 1byaA1 ASN 320 HB3 0.03 0.03 0.14 -0.04 2.79 2.94 1byaA1 ASN 320 HD21 0.06 -0.00 -0.19 -0.04 7.03 6.86 1byaA1 ASN 320 HD22 0.08 -0.05 0.01 -0.04 7.74 7.73 1byaA1 ASP 321 H -0.05 -0.01 -0.49 -0.55 8.40 7.31 1byaA1 ASP 321 HA -0.03 0.26 0.90 -0.75 4.63 5.01 1byaA1 ASP 321 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1byaA1 ASP 321 HB3 -0.00 -0.00 -0.27 -0.04 2.70 2.38 1byaA1 ARG 322 H -0.10 0.33 -0.29 -0.55 8.46 7.84 1byaA1 ARG 322 HA -0.12 0.30 0.67 -0.75 4.34 4.44 1byaA1 ARG 322 HB2 -0.17 -0.01 -0.24 -0.04 1.90 1.43 1byaA1 ARG 322 HB3 -0.25 -0.17 0.10 -0.04 1.80 1.45 1byaA1 ARG 322 HG2 -0.27 0.10 -0.17 -0.04 1.67 1.28 1byaA1 ARG 322 HG3 -0.23 0.04 0.02 -0.04 1.67 1.46 1byaA1 ARG 322 HD2 -0.74 -0.07 -0.08 -0.04 3.22 2.29 1byaA1 ARG 322 HD3 -1.13 0.10 -0.08 -0.04 3.22 2.07 1byaA1 ASP 323 H -0.08 0.86 0.16 -0.55 8.40 8.79 1byaA1 ASP 323 HA -0.06 -0.02 0.59 -0.75 4.63 4.38 1byaA1 ASP 323 HB2 -0.03 0.04 -0.05 -0.04 2.71 2.62 1byaA1 ASP 323 HB3 -0.04 0.22 0.14 -0.04 2.70 2.97 1byaA1 GLY 324 H -0.18 0.10 0.20 -0.55 8.43 8.00 1byaA1 GLY 324 HA2 -0.16 0.21 0.45 -0.51 4.01 4.00 1byaA1 GLY 324 HA3 -0.26 -0.03 -0.19 -0.51 4.01 3.02 1byaA1 TYR 325 H -0.07 0.02 -0.28 -0.55 8.29 7.41 1byaA1 TYR 325 HA -0.11 0.20 0.98 -0.75 4.56 4.87 1byaA1 TYR 325 HB2 -0.16 0.05 -0.05 -0.04 3.06 2.86 1byaA1 TYR 325 HB3 -0.24 0.01 -0.04 -0.04 2.98 2.67 1byaA1 TYR 325 HD2 -0.25 0.02 -0.05 -0.04 7.15 6.83 1byaA1 TYR 325 HE2 -0.45 0.02 -0.04 -0.04 6.85 6.33 1byaA1 ARG 326 H 0.02 0.05 -0.06 -0.55 8.46 7.92 1byaA1 ARG 326 HA -0.01 0.01 0.28 -0.75 4.34 3.86 1byaA1 ARG 326 HB2 0.00 -0.07 0.10 -0.04 1.90 1.89 1byaA1 ARG 326 HB3 -0.01 0.32 0.03 -0.04 1.80 2.10 1byaA1 ARG 326 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.58 1byaA1 ARG 326 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1byaA1 ARG 326 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 1byaA1 ARG 326 HD3 0.01 -0.11 0.05 -0.04 3.22 3.13 1byaA1 PRO 327 HA -0.02 0.19 0.45 -0.51 4.44 4.55 1byaA1 PRO 327 HB2 -0.02 -0.03 -0.13 -0.04 2.28 2.07 1byaA1 PRO 327 HB3 -0.02 0.07 -0.19 -0.04 2.02 1.84 1byaA1 PRO 327 HG2 -0.06 0.03 -0.13 -0.04 2.03 1.82 1byaA1 PRO 327 HG3 -0.04 0.05 -0.23 -0.04 2.03 1.76 1byaA1 PRO 327 HD2 -0.06 -0.13 -0.50 -0.04 3.68 2.95 1byaA1 PRO 327 HD3 -0.04 0.32 -0.42 -0.04 3.65 3.47 1byaA1 ILE 328 H -0.01 0.26 -0.21 -0.55 8.25 7.73 1byaA1 ILE 328 HA 0.00 -0.01 0.38 -0.75 4.18 3.79 1byaA1 ILE 328 HB -0.01 0.07 0.11 -0.04 1.89 2.02 1byaA1 ILE 328 HG12 0.02 -0.06 0.04 -0.04 1.49 1.46 1byaA1 ILE 328 HG13 -0.01 0.09 0.13 -0.04 1.21 1.39 1byaA1 ILE 328 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1byaA1 ILE 328 HD13 0.05 -0.01 0.04 -0.04 0.88 0.92 1byaA1 ALA 329 H -0.02 0.37 -0.18 -0.55 8.40 8.03 1byaA1 ALA 329 HA -0.04 -0.02 0.21 -0.75 4.34 3.73 1byaA1 ALA 329 HB3 -0.04 0.04 -0.07 -0.04 1.41 1.30 1byaA1 ARG 330 H -0.01 0.44 -0.44 -0.55 8.46 7.89 1byaA1 ARG 330 HA -0.01 0.10 0.50 -0.75 4.34 4.17 1byaA1 ARG 330 HB2 -0.01 0.06 0.13 -0.04 1.90 2.04 1byaA1 ARG 330 HB3 -0.01 0.15 0.21 -0.04 1.80 2.10 1byaA1 ARG 330 HG2 -0.01 -0.08 -0.04 -0.04 1.67 1.50 1byaA1 ARG 330 HG3 -0.02 -0.05 -0.15 -0.04 1.67 1.40 1byaA1 ARG 330 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1byaA1 ARG 330 HD3 -0.00 0.04 0.04 -0.04 3.22 3.25 1byaA1 MET 331 H -0.01 0.66 0.01 -0.55 8.47 8.58 1byaA1 MET 331 HA -0.01 -0.03 0.54 -0.75 4.52 4.26 1byaA1 MET 331 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1byaA1 MET 331 HB3 0.02 0.10 0.20 -0.04 2.03 2.31 1byaA1 MET 331 HG2 0.05 -0.04 0.08 -0.04 2.63 2.69 1byaA1 MET 331 HG3 0.03 -0.00 0.05 -0.04 2.56 2.59 1byaA1 MET 331 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 1byaA1 LEU 332 H 0.01 0.52 -0.30 -0.55 8.37 8.05 1byaA1 LEU 332 HA 0.12 -0.07 0.11 -0.75 4.35 3.76 1byaA1 LEU 332 HB2 -0.01 0.26 0.00 -0.04 1.64 1.85 1byaA1 LEU 332 HB3 -0.01 0.00 -0.22 -0.04 1.64 1.38 1byaA1 LEU 332 HG -0.01 0.14 -0.16 -0.04 1.64 1.57 1byaA1 LEU 332 HD13 -0.04 -0.03 -0.33 -0.04 0.93 0.50 1byaA1 LEU 332 HD23 -0.02 -0.04 -0.18 -0.04 0.89 0.61 1byaA1 SER 333 H -0.03 0.39 -0.36 -0.55 8.46 7.93 1byaA1 SER 333 HA -0.06 0.03 0.56 -0.75 4.49 4.27 1byaA1 SER 333 HB2 -0.03 0.07 0.14 -0.04 3.95 4.08 1byaA1 SER 333 HB3 -0.03 0.12 0.20 -0.04 3.93 4.19 1byaA1 ARG 334 H -0.16 0.43 -0.26 -0.55 8.46 7.92 1byaA1 ARG 334 HA -0.31 0.08 0.45 -0.75 4.34 3.81 1byaA1 ARG 334 HB2 -0.28 0.05 0.00 -0.04 1.90 1.63 1byaA1 ARG 334 HB3 -0.20 -0.01 0.04 -0.04 1.80 1.59 1byaA1 ARG 334 HG2 -0.36 0.37 0.11 -0.04 1.67 1.75 1byaA1 ARG 334 HG3 -1.10 -0.06 -0.27 -0.04 1.67 0.20 1byaA1 ARG 334 HD2 -0.16 -0.09 0.01 -0.04 3.22 2.94 1byaA1 ARG 334 HD3 -0.19 -0.11 -0.00 -0.04 3.22 2.87 1byaA1 HIS 335 H -0.13 0.39 -0.33 -0.55 8.41 7.79 1byaA1 HIS 335 HA -0.13 0.13 0.96 -0.75 4.63 4.84 1byaA1 HIS 335 HB2 -0.07 0.03 -0.03 -0.04 3.26 3.15 1byaA1 HIS 335 HB3 -0.03 -0.04 0.08 -0.04 3.20 3.17 1byaA1 HIS 335 HD2 -0.06 0.08 -0.12 -0.04 6.97 6.82 1byaA1 HIS 335 HE1 -0.02 -0.05 -0.11 -0.04 7.75 7.53 1byaA1 HIS 336 H -0.32 0.32 -0.17 -0.55 8.41 7.70 1byaA1 HIS 336 HA -0.02 0.11 0.33 -0.75 4.63 4.30 1byaA1 HIS 336 HB2 -0.01 0.05 0.12 -0.04 3.26 3.39 1byaA1 HIS 336 HB3 -0.03 -0.02 0.17 -0.04 3.20 3.27 1byaA1 HIS 336 HD2 -0.02 0.03 0.04 -0.04 6.97 6.98 1byaA1 HIS 336 HE1 -0.01 0.24 -0.03 -0.04 7.75 7.90 1byaA1 ALA 337 H 0.02 0.31 -0.11 -0.55 8.40 8.08 1byaA1 ALA 337 HA -0.03 0.23 0.63 -0.75 4.34 4.41 1byaA1 ALA 337 HB3 -0.02 -0.04 -0.15 -0.04 1.41 1.16 1byaA1 ILE 338 H -0.06 0.51 0.30 -0.55 8.25 8.45 1byaA1 ILE 338 HA -0.10 0.27 0.83 -0.75 4.18 4.43 1byaA1 ILE 338 HB -0.06 -0.01 0.23 -0.04 1.89 2.01 1byaA1 ILE 338 HG12 -0.37 0.01 -0.08 -0.04 1.49 1.00 1byaA1 ILE 338 HG13 -0.19 0.09 -0.02 -0.04 1.21 1.04 1byaA1 ILE 338 HG23 0.02 -0.04 -0.35 -0.04 0.93 0.51 1byaA1 ILE 338 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 1byaA1 LEU 339 H -0.06 0.69 0.34 -0.55 8.37 8.80 1byaA1 LEU 339 HA -0.03 0.09 0.83 -0.75 4.35 4.49 1byaA1 LEU 339 HB2 -0.08 0.08 0.02 -0.04 1.64 1.62 1byaA1 LEU 339 HB3 -0.11 -0.02 0.14 -0.04 1.64 1.61 1byaA1 LEU 339 HG -0.06 -0.01 -0.10 -0.04 1.64 1.42 1byaA1 LEU 339 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.62 1byaA1 LEU 339 HD23 -0.08 -0.01 -0.25 -0.04 0.89 0.50 1byaA1 ASN 340 H 0.00 0.77 0.27 -0.55 8.53 9.04 1byaA1 ASN 340 HA 0.06 0.19 0.91 -0.75 4.76 5.17 1byaA1 ASN 340 HB2 0.02 -0.02 -0.13 -0.04 2.88 2.71 1byaA1 ASN 340 HB3 0.01 0.02 0.08 -0.04 2.79 2.87 1byaA1 ASN 340 HD21 0.02 -0.04 -0.24 -0.04 7.03 6.73 1byaA1 ASN 340 HD22 -0.00 -0.04 -0.24 -0.04 7.74 7.42 1byaA1 PHE 341 H 0.15 0.92 0.36 -0.55 8.34 9.22 1byaA1 PHE 341 HA -0.07 0.19 0.69 -0.75 4.62 4.68 1byaA1 PHE 341 HB2 -0.12 0.03 -0.04 -0.04 3.15 2.98 1byaA1 PHE 341 HB3 -0.08 0.07 0.02 -0.04 3.06 3.03 1byaA1 PHE 341 HD2 -0.13 0.09 -0.09 -0.04 7.28 7.10 1byaA1 PHE 341 HE2 -0.24 0.18 -0.23 -0.04 7.38 7.05 1byaA1 PHE 341 HZ -0.29 -0.11 -0.08 -0.04 7.32 6.80 1byaA1 THR 342 H -1.54 0.19 0.08 -0.55 8.28 6.47 1byaA1 THR 342 HA -0.19 0.15 0.89 -0.75 4.39 4.48 1byaA1 THR 342 HB -0.32 -0.08 0.04 -0.04 4.32 3.91 1byaA1 THR 342 HG23 -0.11 -0.04 -0.38 -0.04 1.22 0.65 1byaA1 CYS 343 H -0.22 0.10 0.09 -0.55 8.50 7.92 1byaA1 CYS 343 HA -0.19 -0.22 0.45 -0.75 4.58 3.87 1byaA1 CYS 343 HB2 -0.24 0.00 0.27 -0.04 2.97 2.96 1byaA1 CYS 343 HB3 -0.22 -0.01 0.13 -0.04 2.97 2.83 1byaA1 LEU 344 H -0.12 0.31 -0.05 -0.55 8.37 7.96 1byaA1 LEU 344 HA 0.01 0.21 0.17 -0.75 4.35 3.99 1byaA1 LEU 344 HB2 -0.01 -0.08 -0.24 -0.04 1.64 1.26 1byaA1 LEU 344 HB3 0.06 0.07 -0.14 -0.04 1.64 1.59 1byaA1 LEU 344 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 1byaA1 LEU 344 HD13 0.11 0.03 -0.29 -0.04 0.93 0.74 1byaA1 LEU 344 HD23 0.13 0.04 -0.19 -0.04 0.89 0.83 1byaA1 GLU 345 H -0.10 -0.24 -0.36 -0.55 8.60 7.36 1byaA1 GLU 345 HA -0.05 0.25 0.53 -0.75 4.29 4.27 1byaA1 GLU 345 HB2 -0.14 -0.02 0.06 -0.04 2.09 1.95 1byaA1 GLU 345 HB3 -0.13 -0.05 0.02 -0.04 1.99 1.80 1byaA1 GLU 345 HG2 -0.13 0.11 -0.47 -0.04 2.34 1.80 1byaA1 GLU 345 HG3 -0.17 0.04 -0.07 -0.04 2.34 2.09 1byaA1 MET 346 H -0.12 -0.04 -0.21 -0.55 8.47 7.55 1byaA1 MET 346 HA -0.12 -0.03 0.23 -0.75 4.52 3.85 1byaA1 MET 346 HB2 -0.20 0.09 0.00 -0.04 2.15 2.01 1byaA1 MET 346 HB3 -0.20 0.04 -0.01 -0.04 2.03 1.81 1byaA1 MET 346 HG2 -0.17 -0.10 0.05 -0.04 2.63 2.37 1byaA1 MET 346 HG3 -0.22 -0.04 0.12 -0.04 2.56 2.38 1byaA1 MET 346 HE3 -0.14 -0.02 0.01 -0.04 2.10 1.90 1byaA1 ARG 347 H -0.08 0.11 0.18 -0.55 8.46 8.12 1byaA1 ARG 347 HA -0.04 0.25 0.80 -0.75 4.34 4.59 1byaA1 ARG 347 HB2 -0.03 -0.07 0.00 -0.04 1.90 1.76 1byaA1 ARG 347 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.81 1byaA1 ARG 347 HG2 -0.03 0.16 -0.27 -0.04 1.67 1.49 1byaA1 ARG 347 HG3 -0.03 -0.05 -0.04 -0.04 1.67 1.51 1byaA1 ARG 347 HD2 0.01 0.13 -0.03 -0.04 3.22 3.28 1byaA1 ARG 347 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1byaA1 ASP 348 H -0.02 0.28 0.15 -0.55 8.40 8.25 1byaA1 ASP 348 HA 0.00 0.07 0.32 -0.75 4.63 4.27 1byaA1 ASP 348 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 1byaA1 ASP 348 HB3 0.01 0.11 0.04 -0.04 2.70 2.81 1byaA1 SER 349 H -0.01 0.08 -0.20 -0.55 8.46 7.78 1byaA1 SER 349 HA -0.00 0.17 0.38 -0.75 4.49 4.29 1byaA1 SER 349 HB2 -0.00 0.05 0.14 -0.04 3.95 4.09 1byaA1 SER 349 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1byaA1 GLU 350 H -0.02 0.21 -0.82 -0.55 8.60 7.42 1byaA1 GLU 350 HA -0.03 0.17 0.72 -0.75 4.29 4.39 1byaA1 GLU 350 HB2 -0.05 0.19 0.06 -0.04 2.09 2.25 1byaA1 GLU 350 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.87 1byaA1 GLU 350 HG2 -0.05 0.01 0.03 -0.04 2.34 2.28 1byaA1 GLU 350 HG3 -0.04 0.04 -0.14 -0.04 2.34 2.16 1byaA1 GLN 351 H 0.00 0.34 -0.10 -0.55 8.47 8.16 1byaA1 GLN 351 HA 0.01 0.20 1.01 -0.75 4.36 4.82 1byaA1 GLN 351 HB2 0.06 0.08 -0.01 -0.04 2.15 2.23 1byaA1 GLN 351 HB3 0.14 -0.06 0.06 -0.04 2.02 2.12 1byaA1 GLN 351 HG2 0.03 0.04 0.02 -0.04 2.40 2.44 1byaA1 GLN 351 HG3 0.15 -0.09 -0.06 -0.04 2.39 2.35 1byaA1 GLN 351 HE21 -0.11 -0.04 -0.08 -0.04 6.97 6.69 1byaA1 GLN 351 HE22 -0.07 0.20 -0.08 -0.04 7.69 7.70 1byaA1 PRO 352 HA -0.01 0.06 0.42 -0.51 4.44 4.40 1byaA1 PRO 352 HB2 -0.04 -0.08 0.08 -0.04 2.28 2.19 1byaA1 PRO 352 HB3 -0.02 0.07 0.15 -0.04 2.02 2.18 1byaA1 PRO 352 HG2 0.22 0.01 0.12 -0.04 2.03 2.34 1byaA1 PRO 352 HG3 0.04 0.08 0.11 -0.04 2.03 2.23 1byaA1 PRO 352 HD2 0.11 0.06 0.26 -0.04 3.68 4.06 1byaA1 PRO 352 HD3 0.00 0.23 0.17 -0.04 3.65 4.02 1byaA1 SER 353 H -0.02 0.17 0.24 -0.55 8.46 8.31 1byaA1 SER 353 HA -0.02 0.22 0.84 -0.75 4.49 4.78 1byaA1 SER 353 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.10 1byaA1 SER 353 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 1byaA1 ASP 354 H -0.05 0.06 -0.15 -0.55 8.40 7.71 1byaA1 ASP 354 HA -0.02 0.18 0.52 -0.75 4.63 4.56 1byaA1 ASP 354 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 1byaA1 ASP 354 HB3 -0.01 0.02 0.07 -0.04 2.70 2.75 1byaA1 ALA 355 H -0.17 0.26 -0.72 -0.55 8.40 7.22 1byaA1 ALA 355 HA -0.87 0.32 0.94 -0.75 4.34 3.98 1byaA1 ALA 355 HB3 -0.42 0.02 0.07 -0.04 1.41 1.04 1byaA1 LYS 356 H -0.19 0.31 -0.17 -0.55 8.42 7.82 1byaA1 LYS 356 HA -0.06 0.17 0.31 -0.75 4.32 3.99 1byaA1 LYS 356 HB2 -0.20 0.02 0.04 -0.04 1.87 1.70 1byaA1 LYS 356 HB3 0.03 -0.09 0.08 -0.04 1.79 1.78 1byaA1 LYS 356 HG2 -0.01 0.05 -0.09 -0.04 1.46 1.37 1byaA1 LYS 356 HG3 0.32 -0.02 -0.12 -0.04 1.46 1.60 1byaA1 LYS 356 HD2 0.13 -0.01 -0.07 -0.04 1.69 1.69 1byaA1 LYS 356 HD3 0.05 0.04 -0.03 -0.04 1.68 1.70 1byaA1 LYS 356 HE2 0.06 0.01 0.02 -0.04 2.99 3.04 1byaA1 LYS 356 HE3 0.04 0.08 0.06 -0.04 2.99 3.12 1byaA1 SER 357 H -0.04 0.12 -0.16 -0.55 8.46 7.83 1byaA1 SER 357 HA 0.10 0.17 0.41 -0.75 4.49 4.42 1byaA1 SER 357 HB2 0.12 0.07 0.04 -0.04 3.95 4.14 1byaA1 SER 357 HB3 0.28 -0.01 -0.26 -0.04 3.93 3.90 1byaA1 GLY 358 H 0.19 0.38 0.14 -0.55 8.43 8.59 1byaA1 GLY 358 HA2 0.07 0.18 0.81 -0.51 4.01 4.56 1byaA1 GLY 358 HA3 0.19 0.10 0.24 -0.51 4.01 4.03 1byaA1 PRO 359 HA -0.10 0.06 0.37 -0.51 4.44 4.25 1byaA1 PRO 359 HB2 -0.16 0.22 -0.14 -0.04 2.28 2.16 1byaA1 PRO 359 HB3 -0.37 -0.01 0.02 -0.04 2.02 1.62 1byaA1 PRO 359 HG2 -0.06 0.00 -0.41 -0.04 2.03 1.52 1byaA1 PRO 359 HG3 -0.12 0.05 -0.15 -0.04 2.03 1.77 1byaA1 PRO 359 HD2 0.04 0.23 -0.25 -0.04 3.68 3.66 1byaA1 PRO 359 HD3 0.23 -0.02 -0.28 -0.04 3.65 3.54 1byaA1 GLN 360 H -0.08 0.05 -0.17 -0.55 8.47 7.72 1byaA1 GLN 360 HA -0.11 0.17 0.33 -0.75 4.36 3.99 1byaA1 GLN 360 HB2 -0.08 -0.03 0.01 -0.04 2.15 2.00 1byaA1 GLN 360 HB3 -0.12 0.14 0.02 -0.04 2.02 2.03 1byaA1 GLN 360 HG2 -0.04 0.26 0.09 -0.04 2.40 2.67 1byaA1 GLN 360 HG3 -0.05 -0.21 0.06 -0.04 2.39 2.14 1byaA1 GLN 360 HE21 0.01 0.04 0.04 -0.04 6.97 7.02 1byaA1 GLN 360 HE22 -0.02 0.13 0.02 -0.04 7.69 7.78 1byaA1 GLU 361 H -0.14 0.07 -0.28 -0.55 8.60 7.70 1byaA1 GLU 361 HA -0.23 0.18 0.67 -0.75 4.29 4.16 1byaA1 GLU 361 HB2 0.08 0.05 0.05 -0.04 2.09 2.24 1byaA1 GLU 361 HB3 -0.06 0.05 0.05 -0.04 1.99 1.99 1byaA1 GLU 361 HG2 0.11 0.04 0.05 -0.04 2.34 2.50 1byaA1 GLU 361 HG3 0.14 0.05 0.00 -0.04 2.34 2.49 1byaA1 LEU 362 H -0.48 0.53 -0.11 -0.55 8.37 7.77 1byaA1 LEU 362 HA -0.62 0.03 0.35 -0.75 4.35 3.36 1byaA1 LEU 362 HB2 -0.84 -0.03 0.01 -0.04 1.64 0.74 1byaA1 LEU 362 HB3 -0.25 0.04 0.16 -0.04 1.64 1.55 1byaA1 LEU 362 HG 0.04 0.04 -0.18 -0.04 1.64 1.50 1byaA1 LEU 362 HD13 -0.16 0.00 0.00 -0.04 0.93 0.73 1byaA1 LEU 362 HD23 0.07 -0.01 -0.26 -0.04 0.89 0.65 1byaA1 VAL 363 H -0.14 0.73 -0.01 -0.55 8.24 8.27 1byaA1 VAL 363 HA 0.09 -0.05 0.24 -0.75 4.13 3.65 1byaA1 VAL 363 HB -0.05 0.10 0.11 -0.04 2.12 2.23 1byaA1 VAL 363 HG13 0.19 0.01 -0.12 -0.04 0.97 1.01 1byaA1 VAL 363 HG23 0.09 0.01 -0.04 -0.04 0.95 0.96 1byaA1 GLN 364 H -0.34 0.40 -0.29 -0.55 8.47 7.69 1byaA1 GLN 364 HA -0.65 0.06 0.34 -0.75 4.36 3.36 1byaA1 GLN 364 HB2 -0.45 0.00 0.09 -0.04 2.15 1.75 1byaA1 GLN 364 HB3 -0.92 0.04 0.08 -0.04 2.02 1.18 1byaA1 GLN 364 HG2 -2.57 0.00 -0.01 -0.04 2.40 -0.21 1byaA1 GLN 364 HG3 -0.74 0.32 0.15 -0.04 2.39 2.08 1byaA1 GLN 364 HE21 -0.32 -0.04 -0.06 -0.04 6.97 6.51 1byaA1 GLN 364 HE22 -0.64 -0.01 -0.06 -0.04 7.69 6.94 1byaA1 GLN 365 H -0.19 0.52 -0.17 -0.55 8.47 8.08 1byaA1 GLN 365 HA -0.04 0.05 0.52 -0.75 4.36 4.13 1byaA1 GLN 365 HB2 0.05 0.07 0.13 -0.04 2.15 2.35 1byaA1 GLN 365 HB3 -0.05 0.01 0.14 -0.04 2.02 2.09 1byaA1 GLN 365 HG2 0.03 -0.05 -0.07 -0.04 2.40 2.28 1byaA1 GLN 365 HG3 0.06 0.05 0.03 -0.04 2.39 2.50 1byaA1 GLN 365 HE21 0.16 -0.12 0.03 -0.04 6.97 6.99 1byaA1 GLN 365 HE22 0.11 -0.00 -0.02 -0.04 7.69 7.73 1byaA1 VAL 366 H -0.35 0.62 0.02 -0.55 8.24 7.99 1byaA1 VAL 366 HA -0.36 -0.03 0.43 -0.75 4.13 3.41 1byaA1 VAL 366 HB -1.01 0.06 0.06 -0.04 2.12 1.19 1byaA1 VAL 366 HG13 -1.04 -0.01 -0.14 -0.04 0.97 -0.26 1byaA1 VAL 366 HG23 -1.28 0.01 -0.03 -0.04 0.95 -0.40 1byaA1 LEU 367 H -0.24 0.65 -0.04 -0.55 8.37 8.20 1byaA1 LEU 367 HA -0.59 0.01 0.20 -0.75 4.35 3.22 1byaA1 LEU 367 HB2 0.08 0.06 0.03 -0.04 1.64 1.77 1byaA1 LEU 367 HB3 -1.34 0.04 -0.05 -0.04 1.64 0.25 1byaA1 LEU 367 HG 0.02 0.27 0.07 -0.04 1.64 1.97 1byaA1 LEU 367 HD13 0.29 0.00 -0.09 -0.04 0.93 1.08 1byaA1 LEU 367 HD23 -0.14 -0.06 -0.11 -0.04 0.89 0.54 1byaA1 SER 368 H 0.08 0.44 -0.22 -0.55 8.46 8.22 1byaA1 SER 368 HA 0.78 0.03 0.41 -0.75 4.49 4.96 1byaA1 SER 368 HB2 0.14 0.10 0.17 -0.04 3.95 4.33 1byaA1 SER 368 HB3 0.25 -0.00 0.05 -0.04 3.93 4.19 1byaA1 GLY 369 H -0.02 0.44 -0.30 -0.55 8.43 8.00 1byaA1 GLY 369 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 1byaA1 GLY 369 HA3 -0.03 -0.01 0.26 -0.51 4.01 3.72 1byaA1 GLY 370 H -0.19 0.49 -0.21 -0.55 8.43 7.97 1byaA1 GLY 370 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 1byaA1 GLY 370 HA3 -0.22 0.05 0.22 -0.51 4.01 3.54 1byaA1 TRP 371 H -0.10 0.54 -0.03 -0.55 7.97 7.84 1byaA1 TRP 371 HA 0.03 0.12 0.36 -0.75 4.62 4.38 1byaA1 TRP 371 HB2 0.18 0.01 0.16 -0.04 3.23 3.55 1byaA1 TRP 371 HB3 -0.08 0.01 0.08 -0.04 3.23 3.20 1byaA1 TRP 371 HD1 -0.00 0.12 0.05 -0.04 7.22 7.36 1byaA1 TRP 371 HE1 0.02 0.08 0.09 -0.04 10.20 10.35 1byaA1 TRP 371 HE3 0.12 -0.05 -0.14 -0.04 7.59 7.48 1byaA1 TRP 371 HZ2 0.00 0.03 -0.40 -0.04 7.44 7.03 1byaA1 TRP 371 HZ3 -0.10 -0.04 -0.14 -0.04 7.13 6.82 1byaA1 TRP 371 HH2 -0.09 0.16 -0.11 -0.04 7.19 7.11 1byaA1 ARG 372 H 0.36 0.50 -0.37 -0.55 8.46 8.39 1byaA1 ARG 372 HA 0.29 -0.01 0.41 -0.75 4.34 4.27 1byaA1 ARG 372 HB2 0.23 0.15 0.10 -0.04 1.90 2.34 1byaA1 ARG 372 HB3 0.13 0.13 0.14 -0.04 1.80 2.15 1byaA1 ARG 372 HG2 0.04 -0.05 -0.07 -0.04 1.67 1.56 1byaA1 ARG 372 HG3 0.08 -0.00 -0.20 -0.04 1.67 1.51 1byaA1 ARG 372 HD2 0.05 0.00 0.00 -0.04 3.22 3.23 1byaA1 ARG 372 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.05 1byaA1 GLU 373 H 0.09 0.51 -0.11 -0.55 8.60 8.54 1byaA1 GLU 373 HA 0.05 0.02 0.68 -0.75 4.29 4.29 1byaA1 GLU 373 HB2 0.02 0.03 -0.01 -0.04 2.09 2.09 1byaA1 GLU 373 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1byaA1 GLU 373 HG2 0.02 0.14 0.07 -0.04 2.34 2.53 1byaA1 GLU 373 HG3 0.00 -0.10 -0.07 -0.04 2.34 2.13 1byaA1 ASP 374 H 0.14 0.30 -0.61 -0.55 8.40 7.67 1byaA1 ASP 374 HA 0.12 0.11 0.32 -0.75 4.63 4.43 1byaA1 ASP 374 HB2 0.07 0.01 -0.19 -0.04 2.71 2.56 1byaA1 ASP 374 HB3 0.05 0.09 -0.18 -0.04 2.70 2.62 1byaA1 ILE 375 H 0.08 0.30 -0.07 -0.55 8.25 8.00 1byaA1 ILE 375 HA 0.01 0.21 0.81 -0.75 4.18 4.45 1byaA1 ILE 375 HB -0.03 0.09 0.18 -0.04 1.89 2.09 1byaA1 ILE 375 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.43 1byaA1 ILE 375 HG13 -0.05 -0.05 -0.34 -0.04 1.21 0.73 1byaA1 ILE 375 HG23 -0.01 0.04 -0.19 -0.04 0.93 0.74 1byaA1 ILE 375 HD13 -0.06 -0.02 -0.03 -0.04 0.88 0.73 1byaA1 ARG 376 H -0.08 0.27 0.17 -0.55 8.46 8.27 1byaA1 ARG 376 HA 0.07 0.24 0.95 -0.75 4.34 4.85 1byaA1 ARG 376 HB2 -0.33 -0.04 0.05 -0.04 1.90 1.54 1byaA1 ARG 376 HB3 -0.42 -0.03 -0.04 -0.04 1.80 1.28 1byaA1 ARG 376 HG2 -0.21 0.09 -0.03 -0.04 1.67 1.48 1byaA1 ARG 376 HG3 -0.16 -0.01 -0.21 -0.04 1.67 1.25 1byaA1 ARG 376 HD2 -0.71 -0.05 -0.05 -0.04 3.22 2.36 1byaA1 ARG 376 HD3 -1.31 0.04 -0.03 -0.04 3.22 1.88 1byaA1 VAL 377 H 0.20 0.28 0.24 -0.55 8.24 8.40 1byaA1 VAL 377 HA -0.04 0.18 1.03 -0.75 4.13 4.54 1byaA1 VAL 377 HB -0.23 0.07 0.11 -0.04 2.12 2.03 1byaA1 VAL 377 HG13 -0.28 -0.02 -0.15 -0.04 0.97 0.47 1byaA1 VAL 377 HG23 -0.39 0.02 -0.25 -0.04 0.95 0.29 1byaA1 ALA 378 H 0.06 0.83 0.44 -0.55 8.40 9.18 1byaA1 ALA 378 HA 0.19 0.21 1.05 -0.75 4.34 5.04 1byaA1 ALA 378 HB3 0.17 -0.01 -0.12 -0.04 1.41 1.41 1byaA1 GLY 379 H 0.15 0.48 0.38 -0.55 8.43 8.89 1byaA1 GLY 379 HA2 0.08 0.27 0.75 -0.51 4.01 4.60 1byaA1 GLY 379 HA3 0.10 -0.05 0.22 -0.51 4.01 3.77 1byaA1 GLU 380 H -0.02 0.44 0.50 -0.55 8.60 8.97 1byaA1 GLU 380 HA 0.05 0.16 0.74 -0.75 4.29 4.49 1byaA1 GLU 380 HB2 -0.04 -0.09 -0.05 -0.04 2.09 1.86 1byaA1 GLU 380 HB3 -0.00 0.15 0.13 -0.04 1.99 2.23 1byaA1 GLU 380 HG2 0.06 0.05 -0.26 -0.04 2.34 2.15 1byaA1 GLU 380 HG3 0.02 0.03 -0.38 -0.04 2.34 1.97 1byaA1 ASN 381 H -0.08 0.27 0.13 -0.55 8.53 8.30 1byaA1 ASN 381 HA -0.11 -0.13 0.90 -0.75 4.76 4.67 1byaA1 ASN 381 HB2 -0.20 -0.01 0.09 -0.04 2.88 2.71 1byaA1 ASN 381 HB3 -0.15 0.08 0.04 -0.04 2.79 2.72 1byaA1 ASN 381 HD21 -0.50 0.02 -0.12 -0.04 7.03 6.40 1byaA1 ASN 381 HD22 -0.30 0.55 -0.29 -0.04 7.74 7.66 1byaA1 ALA 382 H -0.14 -0.03 0.24 -0.55 8.40 7.92 1byaA1 ALA 382 HA -0.09 0.27 0.70 -0.75 4.34 4.47 1byaA1 ALA 382 HB3 -0.08 -0.01 0.13 -0.04 1.41 1.41 1byaA1 LEU 383 H -0.15 -0.01 0.04 -0.55 8.37 7.70 1byaA1 LEU 383 HA -0.11 0.37 1.21 -0.75 4.35 5.06 1byaA1 LEU 383 HB2 -0.14 -0.08 -0.05 -0.04 1.64 1.33 1byaA1 LEU 383 HB3 -0.12 0.11 0.05 -0.04 1.64 1.63 1byaA1 LEU 383 HG -0.09 -0.12 -0.49 -0.04 1.64 0.90 1byaA1 LEU 383 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.70 1byaA1 LEU 383 HD23 -0.07 0.03 0.01 -0.04 0.89 0.82 1byaA1 PRO 384 HA -0.35 0.13 0.43 -0.51 4.44 4.14 1byaA1 PRO 384 HB2 -0.18 -0.03 0.07 -0.04 2.28 2.11 1byaA1 PRO 384 HB3 -0.17 0.06 0.06 -0.04 2.02 1.92 1byaA1 PRO 384 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 1byaA1 PRO 384 HG3 -0.06 0.05 0.07 -0.04 2.03 2.05 1byaA1 PRO 384 HD2 -0.10 0.07 0.22 -0.04 3.68 3.83 1byaA1 PRO 384 HD3 -0.09 0.22 0.21 -0.04 3.65 3.94 1byaA1 ARG 385 H -0.46 0.34 0.32 -0.55 8.46 8.10 1byaA1 ARG 385 HA -0.35 0.14 0.90 -0.75 4.34 4.28 1byaA1 ARG 385 HB2 -0.34 0.05 0.06 -0.04 1.90 1.63 1byaA1 ARG 385 HB3 -0.31 -0.20 0.10 -0.04 1.80 1.34 1byaA1 ARG 385 HG2 -0.23 0.18 -0.85 -0.04 1.67 0.72 1byaA1 ARG 385 HG3 -0.21 -0.04 -0.13 -0.04 1.67 1.25 1byaA1 ARG 385 HD2 -0.17 -0.16 0.10 -0.04 3.22 2.95 1byaA1 ARG 385 HD3 -0.14 0.11 0.04 -0.04 3.22 3.19 1byaA1 TYR 386 H -0.10 0.07 0.20 -0.55 8.29 7.91 1byaA1 TYR 386 HA 0.03 0.28 0.83 -0.75 4.56 4.94 1byaA1 TYR 386 HB2 0.01 -0.02 0.02 -0.04 3.06 3.03 1byaA1 TYR 386 HB3 0.08 0.05 0.14 -0.04 2.98 3.20 1byaA1 TYR 386 HD2 0.08 0.05 -0.07 -0.04 7.15 7.17 1byaA1 TYR 386 HE2 0.07 0.01 -0.11 -0.04 6.85 6.79 1byaA1 ASP 387 H -0.22 0.01 0.13 -0.55 8.40 7.77 1byaA1 ASP 387 HA 0.02 0.30 0.74 -0.75 4.63 4.94 1byaA1 ASP 387 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 1byaA1 ASP 387 HB3 -0.02 0.09 0.05 -0.04 2.70 2.78 1byaA1 ALA 388 H 0.04 0.24 0.18 -0.55 8.40 8.31 1byaA1 ALA 388 HA 0.18 0.11 0.20 -0.75 4.34 4.09 1byaA1 ALA 388 HB3 0.07 0.02 0.13 -0.04 1.41 1.58 1byaA1 THR 389 H -0.04 -0.01 -0.46 -0.55 8.28 7.22 1byaA1 THR 389 HA -0.01 0.18 0.47 -0.75 4.39 4.28 1byaA1 THR 389 HB -0.01 0.11 0.07 -0.04 4.32 4.44 1byaA1 THR 389 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1byaA1 ALA 390 H -0.17 0.04 -0.05 -0.55 8.40 7.68 1byaA1 ALA 390 HA -0.13 0.17 0.41 -0.75 4.34 4.03 1byaA1 ALA 390 HB3 -0.36 0.00 0.09 -0.04 1.41 1.10 1byaA1 TYR 391 H -0.33 0.38 -0.24 -0.55 8.29 7.55 1byaA1 TYR 391 HA -0.34 0.02 0.10 -0.75 4.56 3.59 1byaA1 TYR 391 HB2 -0.04 -0.05 0.01 -0.04 3.06 2.94 1byaA1 TYR 391 HB3 -0.04 0.07 -0.02 -0.04 2.98 2.94 1byaA1 TYR 391 HD2 -0.39 -0.05 -0.21 -0.04 7.15 6.46 1byaA1 TYR 391 HE2 0.13 0.06 -0.15 -0.04 6.85 6.85 1byaA1 ASN 392 H 0.06 0.71 -0.09 -0.55 8.53 8.67 1byaA1 ASN 392 HA 0.10 0.10 0.59 -0.75 4.76 4.79 1byaA1 ASN 392 HB2 0.04 0.04 0.10 -0.04 2.88 3.02 1byaA1 ASN 392 HB3 0.05 0.02 0.13 -0.04 2.79 2.95 1byaA1 ASN 392 HD21 0.07 -0.41 0.10 -0.04 7.03 6.75 1byaA1 ASN 392 HD22 0.04 0.00 -0.08 -0.04 7.74 7.66 1byaA1 GLN 393 H 0.02 0.47 -0.21 -0.55 8.47 8.21 1byaA1 GLN 393 HA 0.07 0.03 0.56 -0.75 4.36 4.26 1byaA1 GLN 393 HB2 -0.00 -0.05 0.16 -0.04 2.15 2.22 1byaA1 GLN 393 HB3 -0.02 -0.05 0.33 -0.04 2.02 2.25 1byaA1 GLN 393 HG2 -0.01 0.08 -0.40 -0.04 2.40 2.02 1byaA1 GLN 393 HG3 0.03 0.21 -0.15 -0.04 2.39 2.43 1byaA1 GLN 393 HE21 0.10 -0.02 -0.00 -0.04 6.97 7.01 1byaA1 GLN 393 HE22 0.06 0.05 -0.07 -0.04 7.69 7.69 1byaA1 ILE 394 H 0.03 0.43 -0.01 -0.55 8.25 8.15 1byaA1 ILE 394 HA 0.10 0.09 0.22 -0.75 4.18 3.84 1byaA1 ILE 394 HB 0.05 0.16 0.06 -0.04 1.89 2.11 1byaA1 ILE 394 HG12 0.02 -0.10 -0.28 -0.04 1.49 1.09 1byaA1 ILE 394 HG13 -0.04 0.03 -0.15 -0.04 1.21 1.01 1byaA1 ILE 394 HG23 0.30 0.00 -0.30 -0.04 0.93 0.89 1byaA1 ILE 394 HD13 -0.12 -0.04 -0.17 -0.04 0.88 0.51 1byaA1 ILE 395 H 0.14 0.33 -0.31 -0.55 8.25 7.86 1byaA1 ILE 395 HA 0.12 0.09 0.36 -0.75 4.18 4.01 1byaA1 ILE 395 HB 0.09 -0.07 0.08 -0.04 1.89 1.96 1byaA1 ILE 395 HG12 0.05 0.06 -0.06 -0.04 1.49 1.50 1byaA1 ILE 395 HG13 0.36 -0.06 -0.01 -0.04 1.21 1.45 1byaA1 ILE 395 HG23 0.00 0.06 -0.09 -0.04 0.93 0.87 1byaA1 ILE 395 HD13 0.15 -0.00 -0.02 -0.04 0.88 0.97 1byaA1 LEU 396 H 0.10 0.35 -0.39 -0.55 8.37 7.89 1byaA1 LEU 396 HA 0.01 0.07 0.33 -0.75 4.35 4.01 1byaA1 LEU 396 HB2 0.09 -0.12 0.08 -0.04 1.64 1.65 1byaA1 LEU 396 HB3 0.15 0.09 0.17 -0.04 1.64 2.02 1byaA1 LEU 396 HG 0.16 0.02 -0.28 -0.04 1.64 1.50 1byaA1 LEU 396 HD13 0.05 -0.02 -0.31 -0.04 0.93 0.61 1byaA1 LEU 396 HD23 0.25 0.01 -0.14 -0.04 0.89 0.97 1byaA1 ASN 397 H 0.17 0.48 -0.07 -0.55 8.53 8.57 1byaA1 ASN 397 HA 0.37 0.00 0.29 -0.75 4.76 4.67 1byaA1 ASN 397 HB2 0.19 0.13 0.12 -0.04 2.88 3.28 1byaA1 ASN 397 HB3 0.26 -0.07 -0.02 -0.04 2.79 2.92 1byaA1 ASN 397 HD21 0.12 -0.14 -0.06 -0.04 7.03 6.92 1byaA1 ASN 397 HD22 0.12 0.21 0.06 -0.04 7.74 8.09 1byaA1 ALA 398 H 0.11 0.31 -0.46 -0.55 8.40 7.81 1byaA1 ALA 398 HA 0.16 -0.09 0.22 -0.75 4.34 3.88 1byaA1 ALA 398 HB3 0.07 0.04 0.01 -0.04 1.41 1.48 1byaA1 LYS 399 H -0.04 0.30 -0.56 -0.55 8.42 7.57 1byaA1 LYS 399 HA -0.17 0.27 0.78 -0.75 4.32 4.46 1byaA1 LYS 399 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.86 1byaA1 LYS 399 HB3 -0.12 -0.10 0.15 -0.04 1.79 1.67 1byaA1 LYS 399 HG2 -0.10 0.07 0.17 -0.04 1.46 1.56 1byaA1 LYS 399 HG3 -0.06 0.02 -0.12 -0.04 1.46 1.27 1byaA1 LYS 399 HD2 -0.08 -0.13 -0.11 -0.04 1.69 1.33 1byaA1 LYS 399 HD3 -0.07 0.26 0.08 -0.04 1.68 1.91 1byaA1 LYS 399 HE2 -0.07 -0.10 -0.00 -0.04 2.99 2.78 1byaA1 LYS 399 HE3 -0.07 -0.13 -0.01 -0.04 2.99 2.74 1byaA1 PRO 400 HA -0.64 0.14 0.43 -0.51 4.44 3.86 1byaA1 PRO 400 HB2 -1.14 0.04 -0.11 -0.04 2.28 1.02 1byaA1 PRO 400 HB3 -2.90 -0.08 0.01 -0.04 2.02 -0.98 1byaA1 PRO 400 HG2 -0.76 -0.05 -0.11 -0.04 2.03 1.08 1byaA1 PRO 400 HG3 -0.32 0.11 -0.01 -0.04 2.03 1.77 1byaA1 PRO 400 HD2 -0.47 0.30 -0.06 -0.04 3.68 3.41 1byaA1 PRO 400 HD3 -0.17 0.22 -0.39 -0.04 3.65 3.27 1byaA1 GLN 401 H -0.34 0.23 -0.28 -0.55 8.47 7.54 1byaA1 GLN 401 HA -0.13 0.16 1.11 -0.75 4.36 4.74 1byaA1 GLN 401 HB2 -0.24 -0.02 0.09 -0.04 2.15 1.94 1byaA1 GLN 401 HB3 -0.13 -0.05 0.19 -0.04 2.02 2.00 1byaA1 GLN 401 HG2 -0.04 -0.09 0.04 -0.04 2.40 2.26 1byaA1 GLN 401 HG3 -0.10 0.24 -0.08 -0.04 2.39 2.41 1byaA1 GLN 401 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.87 1byaA1 GLN 401 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.58 1byaA1 GLY 402 H -0.14 0.66 -0.19 -0.55 8.43 8.21 1byaA1 GLY 402 HA2 -0.07 -0.04 0.37 -0.51 4.01 3.76 1byaA1 GLY 402 HA3 -0.06 0.03 0.56 -0.51 4.01 4.03 1byaA1 VAL 403 H -0.05 0.03 0.16 -0.55 8.24 7.83 1byaA1 VAL 403 HA -0.07 0.18 0.53 -0.75 4.13 4.01 1byaA1 VAL 403 HB -0.04 -0.09 0.10 -0.04 2.12 2.05 1byaA1 VAL 403 HG13 -0.04 -0.02 -0.50 -0.04 0.97 0.36 1byaA1 VAL 403 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.88 1byaA1 ASN 404 H -0.06 0.28 0.06 -0.55 8.53 8.27 1byaA1 ASN 404 HA -0.05 0.10 0.86 -0.75 4.76 4.91 1byaA1 ASN 404 HB2 -0.07 -0.02 -0.20 -0.04 2.88 2.55 1byaA1 ASN 404 HB3 -0.06 0.18 -0.61 -0.04 2.79 2.26 1byaA1 ASN 404 HD21 -0.04 0.02 -0.39 -0.04 7.03 6.58 1byaA1 ASN 404 HD22 -0.05 0.48 -0.29 -0.04 7.74 7.84 1byaA1 ASN 405 H -0.03 0.21 0.11 -0.55 8.53 8.27 1byaA1 ASN 405 HA -0.03 0.12 0.42 -0.75 4.76 4.52 1byaA1 ASN 405 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.87 1byaA1 ASN 405 HB3 -0.02 -0.02 0.14 -0.04 2.79 2.85 1byaA1 ASN 405 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.98 1byaA1 ASN 405 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 1byaA1 ASN 406 H -0.03 -0.09 -0.78 -0.55 8.53 7.08 1byaA1 ASN 406 HA -0.02 0.21 0.69 -0.75 4.76 4.89 1byaA1 ASN 406 HB2 -0.03 -0.05 -0.09 -0.04 2.88 2.67 1byaA1 ASN 406 HB3 -0.02 0.02 0.07 -0.04 2.79 2.82 1byaA1 ASN 406 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 1byaA1 ASN 406 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1byaA1 GLY 407 H -0.03 0.42 -0.26 -0.55 8.43 8.01 1byaA1 GLY 407 HA2 -0.02 0.07 0.08 -0.51 4.01 3.63 1byaA1 GLY 407 HA3 -0.03 0.08 0.60 -0.51 4.01 4.15 1byaA1 PRO 408 HA -0.03 0.23 0.53 -0.51 4.44 4.66 1byaA1 PRO 408 HB2 -0.04 0.20 -0.09 -0.04 2.28 2.30 1byaA1 PRO 408 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1byaA1 PRO 408 HG2 -0.04 0.02 -0.03 -0.04 2.03 1.93 1byaA1 PRO 408 HG3 -0.02 -0.01 0.04 -0.04 2.03 1.99 1byaA1 PRO 408 HD2 -0.04 0.04 0.17 -0.04 3.68 3.81 1byaA1 PRO 408 HD3 -0.02 0.09 0.17 -0.04 3.65 3.84 1byaA1 PRO 409 HA -0.11 -0.03 0.35 -0.51 4.44 4.14 1byaA1 PRO 409 HB2 -0.20 0.01 -0.25 -0.04 2.28 1.80 1byaA1 PRO 409 HB3 -0.14 0.16 0.13 -0.04 2.02 2.13 1byaA1 PRO 409 HG2 -0.10 0.08 -0.03 -0.04 2.03 1.94 1byaA1 PRO 409 HG3 -0.08 0.03 0.14 -0.04 2.03 2.08 1byaA1 PRO 409 HD2 -0.06 0.16 0.13 -0.04 3.68 3.87 1byaA1 PRO 409 HD3 -0.05 0.22 0.19 -0.04 3.65 3.97 1byaA1 LYS 410 H -0.16 0.08 0.11 -0.55 8.42 7.90 1byaA1 LYS 410 HA -0.18 0.12 0.41 -0.75 4.32 3.93 1byaA1 LYS 410 HB2 -0.13 -0.02 0.10 -0.04 1.87 1.78 1byaA1 LYS 410 HB3 -0.18 -0.04 0.12 -0.04 1.79 1.65 1byaA1 LYS 410 HG2 -0.36 0.01 -0.22 -0.04 1.46 0.85 1byaA1 LYS 410 HG3 -0.22 0.03 0.09 -0.04 1.46 1.32 1byaA1 LYS 410 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.56 1byaA1 LYS 410 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 1byaA1 LYS 410 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 1byaA1 LYS 410 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 1byaA1 LEU 411 H -0.36 0.11 -0.24 -0.55 8.37 7.33 1byaA1 LEU 411 HA -0.90 0.25 0.99 -0.75 4.35 3.93 1byaA1 LEU 411 HB2 -0.61 -0.13 0.00 -0.04 1.64 0.87 1byaA1 LEU 411 HB3 -1.11 0.03 -0.16 -0.04 1.64 0.36 1byaA1 LEU 411 HG -1.45 -0.01 -0.08 -0.04 1.64 0.05 1byaA1 LEU 411 HD13 -1.08 0.02 -0.13 -0.04 0.93 -0.31 1byaA1 LEU 411 HD23 -0.57 -0.03 -0.11 -0.04 0.89 0.14 1byaA1 SER 412 H -0.63 0.26 0.15 -0.55 8.46 7.69 1byaA1 SER 412 HA -0.15 0.22 0.78 -0.75 4.49 4.59 1byaA1 SER 412 HB2 -0.02 0.13 0.15 -0.04 3.95 4.17 1byaA1 SER 412 HB3 -0.13 -0.05 -0.17 -0.04 3.93 3.54 1byaA1 MET 413 H 0.19 0.62 0.35 -0.55 8.47 9.08 1byaA1 MET 413 HA 0.53 0.07 0.84 -0.75 4.52 5.21 1byaA1 MET 413 HB2 0.22 -0.01 0.15 -0.04 2.15 2.47 1byaA1 MET 413 HB3 0.26 -0.08 0.17 -0.04 2.03 2.34 1byaA1 MET 413 HG2 0.29 -0.01 -0.04 -0.04 2.63 2.83 1byaA1 MET 413 HG3 0.49 0.13 -0.05 -0.04 2.56 3.09 1byaA1 MET 413 HE3 0.15 -0.00 -0.30 -0.04 2.10 1.90 1byaA1 PHE 414 H 0.41 0.43 0.32 -0.55 8.34 8.95 1byaA1 PHE 414 HA 0.26 0.21 0.40 -0.75 4.62 4.73 1byaA1 PHE 414 HB2 0.12 -0.07 0.08 -0.04 3.15 3.23 1byaA1 PHE 414 HB3 0.11 -0.11 -0.14 -0.04 3.06 2.88 1byaA1 PHE 414 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.08 1byaA1 PHE 414 HE2 -0.27 0.01 -0.04 -0.04 7.38 7.05 1byaA1 PHE 414 HZ -0.18 0.04 -0.05 -0.04 7.32 7.08 1byaA1 GLY 415 H 0.27 0.16 0.01 -0.55 8.43 8.33 1byaA1 GLY 415 HA2 0.18 0.27 0.27 -0.51 4.01 4.22 1byaA1 GLY 415 HA3 0.33 -0.01 0.29 -0.51 4.01 4.10 1byaA1 VAL 416 H 0.19 0.57 0.20 -0.55 8.24 8.65 1byaA1 VAL 416 HA 0.19 0.21 1.06 -0.75 4.13 4.84 1byaA1 VAL 416 HB 0.16 0.08 0.11 -0.04 2.12 2.43 1byaA1 VAL 416 HG13 0.29 -0.06 -0.33 -0.04 0.97 0.83 1byaA1 VAL 416 HG23 0.17 0.01 -0.19 -0.04 0.95 0.91 1byaA1 THR 417 H 0.18 0.56 0.16 -0.55 8.28 8.63 1byaA1 THR 417 HA 0.33 0.10 0.73 -0.75 4.39 4.79 1byaA1 THR 417 HB 0.12 -0.04 0.06 -0.04 4.32 4.42 1byaA1 THR 417 HG23 0.15 -0.01 -0.30 -0.04 1.22 1.03 1byaA1 TYR 418 H 0.41 0.44 0.14 -0.55 8.29 8.73 1byaA1 TYR 418 HA 0.17 -0.10 0.41 -0.75 4.56 4.28 1byaA1 TYR 418 HB2 0.46 0.07 0.09 -0.04 3.06 3.64 1byaA1 TYR 418 HB3 0.36 0.09 0.12 -0.04 2.98 3.51 1byaA1 TYR 418 HD2 0.19 -0.05 -0.28 -0.04 7.15 6.96 1byaA1 TYR 418 HE2 0.19 0.09 0.02 -0.04 6.85 7.11 1byaA1 LEU 419 H -0.90 0.08 0.16 -0.55 8.37 7.17 1byaA1 LEU 419 HA -0.02 0.09 0.60 -0.75 4.35 4.28 1byaA1 LEU 419 HB2 -0.17 0.12 0.06 -0.04 1.64 1.61 1byaA1 LEU 419 HB3 -0.36 -0.09 0.03 -0.04 1.64 1.19 1byaA1 LEU 419 HG -0.03 -0.02 -0.07 -0.04 1.64 1.48 1byaA1 LEU 419 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.82 1byaA1 LEU 419 HD23 -0.10 -0.04 -0.21 -0.04 0.89 0.50 1byaA1 ARG 420 H 0.13 0.15 0.16 -0.55 8.46 8.34 1byaA1 ARG 420 HA 0.12 0.03 0.30 -0.75 4.34 4.04 1byaA1 ARG 420 HB2 0.02 0.19 -0.60 -0.04 1.90 1.47 1byaA1 ARG 420 HB3 0.12 -0.09 -0.04 -0.04 1.80 1.75 1byaA1 ARG 420 HG2 0.04 0.02 -0.11 -0.04 1.67 1.57 1byaA1 ARG 420 HG3 0.08 -0.06 -0.05 -0.04 1.67 1.60 1byaA1 ARG 420 HD2 0.10 -0.00 -0.08 -0.04 3.22 3.20 1byaA1 ARG 420 HD3 0.09 0.02 -0.01 -0.04 3.22 3.28 1byaA1 LEU 421 H 0.13 0.20 0.00 -0.55 8.37 8.15 1byaA1 LEU 421 HA 0.10 0.16 0.81 -0.75 4.35 4.67 1byaA1 LEU 421 HB2 0.11 0.07 -0.06 -0.04 1.64 1.72 1byaA1 LEU 421 HB3 0.10 -0.01 0.22 -0.04 1.64 1.91 1byaA1 LEU 421 HG 0.06 0.08 -0.08 -0.04 1.64 1.66 1byaA1 LEU 421 HD13 0.06 -0.03 0.03 -0.04 0.93 0.95 1byaA1 LEU 421 HD23 0.01 -0.01 -0.61 -0.04 0.89 0.24 1byaA1 SER 422 H 0.12 0.18 -0.01 -0.55 8.46 8.20 1byaA1 SER 422 HA 0.05 0.25 0.75 -0.75 4.49 4.79 1byaA1 SER 422 HB2 0.06 -0.15 0.14 -0.04 3.95 3.96 1byaA1 SER 422 HB3 0.09 0.10 -0.00 -0.04 3.93 4.07 1byaA1 ASP 423 H 0.01 0.19 0.15 -0.55 8.40 8.21 1byaA1 ASP 423 HA -0.05 0.17 0.40 -0.75 4.63 4.41 1byaA1 ASP 423 HB2 -0.02 -0.05 0.12 -0.04 2.71 2.72 1byaA1 ASP 423 HB3 -0.04 0.06 -0.02 -0.04 2.70 2.66 1byaA1 ASP 424 H -0.01 0.05 -0.14 -0.55 8.40 7.74 1byaA1 ASP 424 HA -0.14 0.09 0.40 -0.75 4.63 4.22 1byaA1 ASP 424 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 1byaA1 ASP 424 HB3 -0.44 0.07 -0.05 -0.04 2.70 2.23 1byaA1 LEU 425 H 0.02 0.06 -0.36 -0.55 8.37 7.54 1byaA1 LEU 425 HA 0.03 0.04 0.24 -0.75 4.35 3.90 1byaA1 LEU 425 HB2 0.25 -0.02 0.09 -0.04 1.64 1.91 1byaA1 LEU 425 HB3 0.03 0.12 0.13 -0.04 1.64 1.89 1byaA1 LEU 425 HG -0.05 0.05 -0.25 -0.04 1.64 1.35 1byaA1 LEU 425 HD13 -0.28 -0.01 0.02 -0.04 0.93 0.62 1byaA1 LEU 425 HD23 -0.41 0.05 0.01 -0.04 0.89 0.51 1byaA1 LEU 426 H -0.08 0.17 -0.45 -0.55 8.37 7.46 1byaA1 LEU 426 HA -0.44 0.11 0.26 -0.75 4.35 3.53 1byaA1 LEU 426 HB2 -0.15 -0.01 0.10 -0.04 1.64 1.54 1byaA1 LEU 426 HB3 -0.24 -0.03 0.02 -0.04 1.64 1.34 1byaA1 LEU 426 HG -0.34 -0.01 -0.01 -0.04 1.64 1.25 1byaA1 LEU 426 HD13 -0.92 0.00 -0.11 -0.04 0.93 -0.13 1byaA1 LEU 426 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.63 1byaA1 GLN 427 H -0.09 0.29 -0.55 -0.55 8.47 7.57 1byaA1 GLN 427 HA -0.07 0.03 0.41 -0.75 4.36 3.97 1byaA1 GLN 427 HB2 -0.08 -0.00 0.12 -0.04 2.15 2.15 1byaA1 GLN 427 HB3 -0.11 0.22 0.15 -0.04 2.02 2.24 1byaA1 GLN 427 HG2 -0.03 -0.14 -0.01 -0.04 2.40 2.18 1byaA1 GLN 427 HG3 -0.05 0.04 0.03 -0.04 2.39 2.37 1byaA1 GLN 427 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 1byaA1 GLN 427 HE22 -0.07 0.06 0.00 -0.04 7.69 7.65 1byaA1 LYS 428 H -0.02 0.10 0.19 -0.55 8.42 8.13 1byaA1 LYS 428 HA 0.05 0.19 0.19 -0.75 4.32 4.00 1byaA1 LYS 428 HB2 0.00 0.07 0.14 -0.04 1.87 2.04 1byaA1 LYS 428 HB3 0.00 -0.07 0.18 -0.04 1.79 1.86 1byaA1 LYS 428 HG2 0.05 0.02 -0.19 -0.04 1.46 1.30 1byaA1 LYS 428 HG3 0.02 0.04 -0.02 -0.04 1.46 1.47 1byaA1 LYS 428 HD2 0.02 -0.17 -0.03 -0.04 1.69 1.47 1byaA1 LYS 428 HD3 0.03 0.02 -0.22 -0.04 1.68 1.47 1byaA1 LYS 428 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1byaA1 LYS 428 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1byaA1 SER 429 H 0.01 0.08 0.06 -0.55 8.46 8.06 1byaA1 SER 429 HA 0.04 0.10 0.49 -0.75 4.49 4.38 1byaA1 SER 429 HB2 0.01 -0.03 0.07 -0.04 3.95 3.97 1byaA1 SER 429 HB3 0.03 0.03 0.07 -0.04 3.93 4.02 1byaA1 ASN 430 H 0.01 0.02 -0.30 -0.55 8.53 7.72 1byaA1 ASN 430 HA 0.10 -0.01 0.46 -0.75 4.76 4.55 1byaA1 ASN 430 HB2 -0.05 0.16 0.11 -0.04 2.88 3.07 1byaA1 ASN 430 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 1byaA1 ASN 430 HD21 -0.44 -0.10 -0.03 -0.04 7.03 6.42 1byaA1 ASN 430 HD22 -0.48 0.35 -0.02 -0.04 7.74 7.55 1byaA1 PHE 431 H 0.20 0.88 0.04 -0.55 8.34 8.90 1byaA1 PHE 431 HA 0.01 -0.02 0.42 -0.75 4.62 4.27 1byaA1 PHE 431 HB2 -0.04 0.16 -0.02 -0.04 3.15 3.21 1byaA1 PHE 431 HB3 -0.00 -0.01 -0.04 -0.04 3.06 2.97 1byaA1 PHE 431 HD2 -0.09 0.05 -0.10 -0.04 7.28 7.10 1byaA1 PHE 431 HE2 -0.11 0.02 -0.08 -0.04 7.38 7.17 1byaA1 PHE 431 HZ 0.01 0.07 -0.30 -0.04 7.32 7.06 1byaA1 ASN 432 H 0.14 0.44 -0.46 -0.55 8.53 8.10 1byaA1 ASN 432 HA 0.02 0.04 0.39 -0.75 4.76 4.46 1byaA1 ASN 432 HB2 0.08 0.21 0.20 -0.04 2.88 3.33 1byaA1 ASN 432 HB3 0.05 0.01 0.04 -0.04 2.79 2.85 1byaA1 ASN 432 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 1byaA1 ASN 432 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 1byaA1 ILE 433 H 0.10 0.50 -0.07 -0.55 8.25 8.22 1byaA1 ILE 433 HA 0.03 0.07 0.66 -0.75 4.18 4.19 1byaA1 ILE 433 HB 0.32 0.09 0.06 -0.04 1.89 2.32 1byaA1 ILE 433 HG12 0.11 -0.13 0.06 -0.04 1.49 1.49 1byaA1 ILE 433 HG13 0.10 0.23 0.20 -0.04 1.21 1.70 1byaA1 ILE 433 HG23 0.19 -0.06 -0.00 -0.04 0.93 1.01 1byaA1 ILE 433 HD13 0.17 -0.03 0.12 -0.04 0.88 1.10 1byaA1 PHE 434 H 0.14 0.52 0.00 -0.55 8.34 8.44 1byaA1 PHE 434 HA -0.49 -0.05 0.42 -0.75 4.62 3.75 1byaA1 PHE 434 HB2 -0.12 0.00 0.11 -0.04 3.15 3.10 1byaA1 PHE 434 HB3 -0.52 0.18 0.18 -0.04 3.06 2.86 1byaA1 PHE 434 HD2 -0.51 0.01 -0.08 -0.04 7.28 6.65 1byaA1 PHE 434 HE2 -0.55 -0.01 -0.08 -0.04 7.38 6.71 1byaA1 PHE 434 HZ -0.12 0.03 -0.11 -0.04 7.32 7.08 1byaA1 LYS 435 H -0.22 0.69 -0.09 -0.55 8.42 8.25 1byaA1 LYS 435 HA -0.35 0.10 0.45 -0.75 4.32 3.76 1byaA1 LYS 435 HB2 -0.15 0.10 0.17 -0.04 1.87 1.95 1byaA1 LYS 435 HB3 -0.15 -0.00 0.09 -0.04 1.79 1.68 1byaA1 LYS 435 HG2 -0.23 0.06 0.14 -0.04 1.46 1.39 1byaA1 LYS 435 HG3 -0.59 -0.05 0.10 -0.04 1.46 0.87 1byaA1 LYS 435 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1byaA1 LYS 435 HD3 -0.13 0.02 -0.14 -0.04 1.68 1.38 1byaA1 LYS 435 HE2 -0.03 0.00 0.03 -0.04 2.99 2.95 1byaA1 LYS 435 HE3 -0.01 0.06 0.02 -0.04 2.99 3.01 1byaA1 LYS 436 H -0.16 0.23 -0.64 -0.55 8.42 7.30 1byaA1 LYS 436 HA -0.16 0.08 0.38 -0.75 4.32 3.87 1byaA1 LYS 436 HB2 -0.07 0.19 0.18 -0.04 1.87 2.12 1byaA1 LYS 436 HB3 -0.06 -0.08 -0.08 -0.04 1.79 1.53 1byaA1 LYS 436 HG2 -0.08 -0.00 -0.02 -0.04 1.46 1.32 1byaA1 LYS 436 HG3 -0.04 0.07 0.11 -0.04 1.46 1.57 1byaA1 LYS 436 HD2 -0.04 0.05 0.06 -0.04 1.69 1.72 1byaA1 LYS 436 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 1byaA1 LYS 436 HE2 -0.00 -0.02 0.06 -0.04 2.99 2.98 1byaA1 LYS 436 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1byaA1 PHE 437 H -0.26 0.52 0.05 -0.55 8.34 8.10 1byaA1 PHE 437 HA -0.30 -0.03 0.56 -0.75 4.62 4.10 1byaA1 PHE 437 HB2 -0.87 -0.17 0.07 -0.04 3.15 2.15 1byaA1 PHE 437 HB3 -1.04 0.09 0.22 -0.04 3.06 2.28 1byaA1 PHE 437 HD2 -0.63 0.00 -0.01 -0.04 7.28 6.60 1byaA1 PHE 437 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 1byaA1 PHE 437 HZ 0.04 -0.00 -0.12 -0.04 7.32 7.20 1byaA1 VAL 438 H -0.72 0.83 -0.10 -0.55 8.24 7.70 1byaA1 VAL 438 HA -1.15 -0.04 0.19 -0.75 4.13 2.38 1byaA1 VAL 438 HB -0.57 0.14 0.11 -0.04 2.12 1.75 1byaA1 VAL 438 HG13 -0.69 -0.01 -0.22 -0.04 0.97 0.01 1byaA1 VAL 438 HG23 -1.01 -0.03 -0.12 -0.04 0.95 -0.25 1byaA1 LEU 439 H -0.37 0.56 -0.02 -0.55 8.37 8.00 1byaA1 LEU 439 HA -0.25 0.12 0.32 -0.75 4.35 3.78 1byaA1 LEU 439 HB2 -0.15 0.04 0.10 -0.04 1.64 1.58 1byaA1 LEU 439 HB3 -0.17 -0.01 0.14 -0.04 1.64 1.57 1byaA1 LEU 439 HG -0.11 -0.06 -0.22 -0.04 1.64 1.20 1byaA1 LEU 439 HD13 -0.05 0.05 -0.12 -0.04 0.93 0.76 1byaA1 LEU 439 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 1byaA1 LYS 440 H -0.29 0.46 -0.33 -0.55 8.42 7.71 1byaA1 LYS 440 HA -0.14 -0.01 0.46 -0.75 4.32 3.87 1byaA1 LYS 440 HB2 -0.11 0.00 0.06 -0.04 1.87 1.78 1byaA1 LYS 440 HB3 -0.08 0.06 -0.05 -0.04 1.79 1.68 1byaA1 LYS 440 HG2 -0.11 0.09 -0.04 -0.04 1.46 1.36 1byaA1 LYS 440 HG3 -0.05 -0.16 -0.35 -0.04 1.46 0.86 1byaA1 LYS 440 HD2 -0.04 -0.09 -0.40 -0.04 1.69 1.12 1byaA1 LYS 440 HD3 -0.07 0.01 -0.16 -0.04 1.68 1.41 1byaA1 LYS 440 HE2 -0.06 -0.03 -0.11 -0.04 2.99 2.75 1byaA1 LYS 440 HE3 -0.04 0.10 -0.12 -0.04 2.99 2.89 1byaA1 MET 441 H -0.47 0.56 0.04 -0.55 8.47 8.05 1byaA1 MET 441 HA -0.24 0.03 0.55 -0.75 4.52 4.10 1byaA1 MET 441 HB2 -0.85 0.09 0.11 -0.04 2.15 1.46 1byaA1 MET 441 HB3 -0.49 0.21 -0.00 -0.04 2.03 1.71 1byaA1 MET 441 HG2 -0.92 0.01 -0.03 -0.04 2.63 1.64 1byaA1 MET 441 HG3 -1.08 -0.11 -0.10 -0.04 2.56 1.23 1byaA1 MET 441 HE3 -0.01 0.01 -0.12 -0.04 2.10 1.94 1byaA1 HIS 442 H -0.46 0.37 -0.44 -0.55 8.41 7.33 1byaA1 HIS 442 HA -0.94 0.02 0.36 -0.75 4.63 3.31 1byaA1 HIS 442 HB2 -0.37 0.09 0.07 -0.04 3.26 3.01 1byaA1 HIS 442 HB3 -0.40 -0.02 0.02 -0.04 3.20 2.74 1byaA1 HIS 442 HD2 -1.17 0.24 -0.23 -0.04 6.97 5.76 1byaA1 HIS 442 HE1 0.00 0.42 0.13 -0.04 7.75 8.26 1byaA1 ALA 443 H -0.18 0.32 -1.15 -0.55 8.40 6.84 1byaA1 ALA 443 HA -0.09 0.08 0.29 -0.75 4.34 3.86 1byaA1 ALA 443 HB3 -0.06 0.06 -0.08 -0.04 1.41 1.29 1byaA1 ASP 444 H -0.10 0.86 -0.00 -0.55 8.40 8.61 1byaA1 ASP 444 HA -0.06 -0.04 0.22 -0.75 4.63 3.99 1byaA1 ASP 444 HB2 -0.04 0.41 0.09 -0.04 2.71 3.12 1byaA1 ASP 444 HB3 -0.03 -0.12 0.19 -0.04 2.70 2.69 1byaA1 GLN 445 H -0.01 0.46 -0.45 -0.55 8.47 7.92 1byaA1 GLN 445 HA 0.00 0.04 0.87 -0.75 4.36 4.51 1byaA1 GLN 445 HB2 0.11 0.13 -0.06 -0.04 2.15 2.29 1byaA1 GLN 445 HB3 0.02 -0.13 0.07 -0.04 2.02 1.94 1byaA1 GLN 445 HG2 0.01 0.31 -0.10 -0.04 2.40 2.58 1byaA1 GLN 445 HG3 0.01 -0.13 -0.09 -0.04 2.39 2.15 1byaA1 GLN 445 HE21 -0.02 -0.07 -0.03 -0.04 6.97 6.82 1byaA1 GLN 445 HE22 -0.02 -0.08 -0.04 -0.04 7.69 7.51 1byaA1 ASP 446 H 0.02 0.01 0.09 -0.55 8.40 7.98 1byaA1 ASP 446 HA 0.07 0.07 0.51 -0.75 4.63 4.53 1byaA1 ASP 446 HB2 0.02 -0.02 0.06 -0.04 2.71 2.73 1byaA1 ASP 446 HB3 0.08 0.03 0.11 -0.04 2.70 2.88 1byaA1 TYR 447 H 0.23 0.06 0.13 -0.55 8.29 8.15 1byaA1 TYR 447 HA -0.02 0.11 0.41 -0.75 4.56 4.30 1byaA1 TYR 447 HB2 0.08 0.10 0.14 -0.04 3.06 3.35 1byaA1 TYR 447 HB3 0.03 -0.10 0.11 -0.04 2.98 2.98 1byaA1 TYR 447 HD2 0.05 -0.00 -0.15 -0.04 7.15 7.01 1byaA1 TYR 447 HE2 0.02 -0.06 -0.08 -0.04 6.85 6.69 1byaA1 CYS 448 H -0.58 0.23 0.08 -0.55 8.50 7.68 1byaA1 CYS 448 HA -0.42 0.05 0.82 -0.75 4.58 4.27 1byaA1 CYS 448 HB2 -0.49 0.16 -0.07 -0.04 2.97 2.53 1byaA1 CYS 448 HB3 -1.08 0.05 0.08 -0.04 2.97 1.97 1byaA1 ALA 449 H -0.36 0.10 0.08 -0.55 8.40 7.68 1byaA1 ALA 449 HA -0.37 0.27 0.74 -0.75 4.34 4.23 1byaA1 ALA 449 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1byaA1 ASN 450 H -0.20 0.04 -0.07 -0.55 8.53 7.75 1byaA1 ASN 450 HA -0.13 0.30 0.89 -0.75 4.76 5.06 1byaA1 ASN 450 HB2 -0.10 0.03 0.04 -0.04 2.88 2.81 1byaA1 ASN 450 HB3 -0.15 -0.04 0.12 -0.04 2.79 2.68 1byaA1 ASN 450 HD21 -0.08 0.03 -0.03 -0.04 7.03 6.90 1byaA1 ASN 450 HD22 -0.08 0.01 -0.02 -0.04 7.74 7.61 1byaA1 PRO 451 HA -1.18 0.16 0.04 -0.51 4.44 2.94 1byaA1 PRO 451 HB2 -0.22 0.12 -0.17 -0.04 2.28 1.96 1byaA1 PRO 451 HB3 -0.40 0.11 -0.01 -0.04 2.02 1.68 1byaA1 PRO 451 HG2 -0.07 0.05 0.06 -0.04 2.03 2.03 1byaA1 PRO 451 HG3 -0.06 0.10 -0.02 -0.04 2.03 2.00 1byaA1 PRO 451 HD2 -0.12 0.10 0.32 -0.04 3.68 3.95 1byaA1 PRO 451 HD3 -0.15 0.44 -0.38 -0.04 3.65 3.51 1byaA1 GLN 452 H -0.23 0.13 -0.37 -0.55 8.47 7.45 1byaA1 GLN 452 HA -0.16 0.01 0.36 -0.75 4.36 3.80 1byaA1 GLN 452 HB2 -0.11 0.03 0.05 -0.04 2.15 2.08 1byaA1 GLN 452 HB3 -0.13 -0.02 -0.06 -0.04 2.02 1.77 1byaA1 GLN 452 HG2 -0.08 0.01 -0.16 -0.04 2.40 2.13 1byaA1 GLN 452 HG3 -0.08 0.00 0.06 -0.04 2.39 2.33 1byaA1 GLN 452 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1byaA1 GLN 452 HE22 -0.05 -0.00 -0.05 -0.04 7.69 7.54 1byaA1 LYS 453 H -0.28 0.34 -0.40 -0.55 8.42 7.53 1byaA1 LYS 453 HA -0.12 0.01 0.36 -0.75 4.32 3.82 1byaA1 LYS 453 HB2 -0.21 0.18 0.01 -0.04 1.87 1.82 1byaA1 LYS 453 HB3 -0.11 -0.03 -0.06 -0.04 1.79 1.55 1byaA1 LYS 453 HG2 -0.10 -0.04 0.02 -0.04 1.46 1.29 1byaA1 LYS 453 HG3 -0.15 -0.05 0.03 -0.04 1.46 1.25 1byaA1 LYS 453 HD2 -0.15 0.04 0.02 -0.04 1.69 1.55 1byaA1 LYS 453 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 1byaA1 LYS 453 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.86 1byaA1 LYS 453 HE3 -0.11 -0.08 0.04 -0.04 2.99 2.80 1byaA1 TYR 454 H -0.62 0.22 -0.48 -0.55 8.29 6.86 1byaA1 TYR 454 HA -0.11 0.16 0.73 -0.75 4.56 4.59 1byaA1 TYR 454 HB2 -0.16 0.20 0.13 -0.04 3.06 3.20 1byaA1 TYR 454 HB3 -0.29 -0.09 -0.10 -0.04 2.98 2.45 1byaA1 TYR 454 HD2 -0.56 0.01 -0.07 -0.04 7.15 6.49 1byaA1 TYR 454 HE2 -0.95 0.05 -0.13 -0.04 6.85 5.78 1byaA1 ASN 455 H -0.12 0.32 -0.43 -0.55 8.53 7.74 1byaA1 ASN 455 HA -0.02 -0.09 0.34 -0.75 4.76 4.23 1byaA1 ASN 455 HB2 0.04 -0.06 -0.29 -0.04 2.88 2.53 1byaA1 ASN 455 HB3 0.12 0.19 -0.04 -0.04 2.79 3.02 1byaA1 ASN 455 HD21 0.02 -0.07 0.01 -0.04 7.03 6.95 1byaA1 ASN 455 HD22 0.03 0.04 -0.00 -0.04 7.74 7.77 1byaA1 HIS 456 H -0.18 0.39 -0.19 -0.55 8.41 7.88 1byaA1 HIS 456 HA 0.06 0.29 1.00 -0.75 4.63 5.22 1byaA1 HIS 456 HB2 -0.45 0.02 -0.08 -0.04 3.26 2.72 1byaA1 HIS 456 HB3 -0.14 -0.12 0.16 -0.04 3.20 3.05 1byaA1 HIS 456 HD2 -0.34 -0.14 0.00 -0.04 6.97 6.44 1byaA1 HIS 456 HE1 -0.03 0.04 0.05 -0.04 7.75 7.77 1byaA1 ALA 457 H -0.01 0.05 -0.14 -0.55 8.40 7.75 1byaA1 ALA 457 HA -0.04 -0.02 0.43 -0.75 4.34 3.95 1byaA1 ALA 457 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1byaA1 ILE 458 H -0.00 0.09 0.14 -0.55 8.25 7.93 1byaA1 ILE 458 HA 0.03 0.29 1.19 -0.75 4.18 4.94 1byaA1 ILE 458 HB 0.02 -0.01 -0.01 -0.04 1.89 1.85 1byaA1 ILE 458 HG12 0.11 0.05 -0.17 -0.04 1.49 1.44 1byaA1 ILE 458 HG13 0.06 -0.04 -0.07 -0.04 1.21 1.12 1byaA1 ILE 458 HG23 0.01 0.02 -0.38 -0.04 0.93 0.55 1byaA1 ILE 458 HD13 0.06 -0.03 0.02 -0.04 0.88 0.89 1byaA1 THR 459 H -0.00 0.21 0.07 -0.55 8.28 8.01 1byaA1 THR 459 HA -0.01 0.13 0.80 -0.75 4.39 4.55 1byaA1 THR 459 HB -0.03 0.09 -0.06 -0.04 4.32 4.28 1byaA1 THR 459 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.17 1byaA1 PRO 460 HA 0.00 0.23 0.09 -0.51 4.44 4.25 1byaA1 PRO 460 HB2 -0.01 -0.06 0.05 -0.04 2.28 2.22 1byaA1 PRO 460 HB3 0.00 0.38 0.11 -0.04 2.02 2.47 1byaA1 PRO 460 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.01 1byaA1 PRO 460 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 1byaA1 PRO 460 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 1byaA1 PRO 460 HD3 -0.01 0.20 0.10 -0.04 3.65 3.91 1byaA1 LEU 461 H 0.02 0.55 0.19 -0.55 8.37 8.58 1byaA1 LEU 461 HA -0.01 0.05 0.55 -0.75 4.35 4.18 1byaA1 LEU 461 HB2 0.05 0.17 0.25 -0.04 1.64 2.06 1byaA1 LEU 461 HB3 0.07 -0.18 -0.01 -0.04 1.64 1.48 1byaA1 LEU 461 HG 0.03 0.11 -0.00 -0.04 1.64 1.73 1byaA1 LEU 461 HD13 0.12 -0.03 -0.18 -0.04 0.93 0.80 1byaA1 LEU 461 HD23 0.06 0.04 0.08 -0.04 0.89 1.04 1byaA1 LYS 462 H -0.06 0.17 0.16 -0.55 8.42 8.14 1byaA1 LYS 462 HA 0.00 0.14 0.99 -0.75 4.32 4.70 1byaA1 LYS 462 HB2 -0.03 0.17 0.00 -0.04 1.87 1.97 1byaA1 LYS 462 HB3 -0.04 -0.08 0.06 -0.04 1.79 1.69 1byaA1 LYS 462 HG2 -0.17 -0.05 0.13 -0.04 1.46 1.33 1byaA1 LYS 462 HG3 -0.43 0.05 -0.03 -0.04 1.46 1.02 1byaA1 LYS 462 HD2 -0.15 0.02 -0.01 -0.04 1.69 1.51 1byaA1 LYS 462 HD3 -0.16 -0.04 -0.01 -0.04 1.68 1.43 1byaA1 LYS 462 HE2 -0.06 -0.07 -0.02 -0.04 2.99 2.80 1byaA1 LYS 462 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.86 1byaA1 PRO 463 HA 0.08 0.02 0.35 -0.51 4.44 4.38 1byaA1 PRO 463 HB2 0.04 0.15 -0.02 -0.04 2.28 2.41 1byaA1 PRO 463 HB3 0.04 -0.05 0.11 -0.04 2.02 2.07 1byaA1 PRO 463 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1byaA1 PRO 463 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 1byaA1 PRO 463 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1byaA1 PRO 463 HD3 0.02 0.12 0.23 -0.04 3.65 3.97 1byaA1 SER 464 H 0.09 -0.03 0.20 -0.55 8.46 8.17 1byaA1 SER 464 HA 0.04 0.18 0.66 -0.75 4.49 4.61 1byaA1 SER 464 HB2 0.03 -0.18 0.12 -0.04 3.95 3.88 1byaA1 SER 464 HB3 -0.14 0.24 -0.07 -0.04 3.93 3.92 1byaA1 ALA 465 H -0.20 0.68 0.42 -0.55 8.40 8.74 1byaA1 ALA 465 HA -0.01 0.06 0.61 -0.75 4.34 4.25 1byaA1 ALA 465 HB3 -0.06 -0.03 0.18 -0.04 1.41 1.46 1byaA1 PRO 466 HA -0.04 0.02 0.34 -0.51 4.44 4.24 1byaA1 PRO 466 HB2 -0.03 0.11 -0.08 -0.04 2.28 2.25 1byaA1 PRO 466 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.01 1byaA1 PRO 466 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 1byaA1 PRO 466 HG3 -0.01 0.01 0.09 -0.04 2.03 2.07 1byaA1 PRO 466 HD2 -0.03 0.10 0.16 -0.04 3.68 3.87 1byaA1 PRO 466 HD3 -0.01 0.14 0.24 -0.04 3.65 3.97 1byaA1 LYS 467 H -0.03 0.02 0.13 -0.55 8.42 7.98 1byaA1 LYS 467 HA -0.06 0.05 0.34 -0.75 4.32 3.90 1byaA1 LYS 467 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.87 1byaA1 LYS 467 HB3 -0.01 -0.03 -0.28 -0.04 1.79 1.42 1byaA1 LYS 467 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 1byaA1 LYS 467 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 1byaA1 LYS 467 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.69 1byaA1 LYS 467 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1byaA1 LYS 467 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1byaA1 LYS 467 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1byaA1 ILE 468 H -0.05 0.15 0.13 -0.55 8.25 7.94 1byaA1 ILE 468 HA -0.03 0.20 0.84 -0.75 4.18 4.44 1byaA1 ILE 468 HB -0.03 -0.04 0.09 -0.04 1.89 1.86 1byaA1 ILE 468 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.36 1byaA1 ILE 468 HG13 -0.07 0.10 -0.10 -0.04 1.21 1.10 1byaA1 ILE 468 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.79 1byaA1 ILE 468 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.76 1byaA1 PRO 469 HA 0.00 0.07 0.52 -0.51 4.44 4.53 1byaA1 PRO 469 HB2 0.00 -0.14 0.02 -0.04 2.28 2.12 1byaA1 PRO 469 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 1byaA1 PRO 469 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 1byaA1 PRO 469 HG3 -0.00 0.09 0.06 -0.04 2.03 2.14 1byaA1 PRO 469 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 1byaA1 PRO 469 HD3 -0.01 0.40 0.16 -0.04 3.65 4.16 1byaA1 ILE 470 H 0.01 0.17 0.17 -0.55 8.25 8.05 1byaA1 ILE 470 HA -0.00 0.14 0.33 -0.75 4.18 3.90 1byaA1 ILE 470 HB 0.01 0.06 0.15 -0.04 1.89 2.07 1byaA1 ILE 470 HG12 0.00 0.00 -0.12 -0.04 1.49 1.34 1byaA1 ILE 470 HG13 -0.00 -0.00 0.09 -0.04 1.21 1.26 1byaA1 ILE 470 HG23 0.02 0.01 -0.03 -0.04 0.93 0.88 1byaA1 ILE 470 HD13 -0.00 0.02 0.00 -0.04 0.88 0.85 1byaA1 GLU 471 H 0.01 0.07 -0.27 -0.55 8.60 7.87 1byaA1 GLU 471 HA 0.01 0.08 0.36 -0.75 4.29 3.98 1byaA1 GLU 471 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 1byaA1 GLU 471 HB3 0.02 -0.02 0.06 -0.04 1.99 2.00 1byaA1 GLU 471 HG2 0.01 0.07 -0.14 -0.04 2.34 2.23 1byaA1 GLU 471 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 1byaA1 VAL 472 H -0.00 0.43 -0.33 -0.55 8.24 7.79 1byaA1 VAL 472 HA -0.00 0.08 0.50 -0.75 4.13 3.96 1byaA1 VAL 472 HB -0.01 0.12 0.04 -0.04 2.12 2.23 1byaA1 VAL 472 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.89 1byaA1 VAL 472 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.85 1byaA1 LEU 473 H -0.01 0.28 -0.15 -0.55 8.37 7.95 1byaA1 LEU 473 HA -0.01 0.12 0.39 -0.75 4.35 4.10 1byaA1 LEU 473 HB2 -0.01 0.00 0.16 -0.04 1.64 1.75 1byaA1 LEU 473 HB3 -0.01 -0.04 -0.15 -0.04 1.64 1.40 1byaA1 LEU 473 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 1byaA1 LEU 473 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 1byaA1 LEU 473 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.69 1byaA1 LEU 474 H -0.01 0.73 -0.06 -0.55 8.37 8.49 1byaA1 LEU 474 HA -0.02 0.02 0.31 -0.75 4.35 3.90 1byaA1 LEU 474 HB2 -0.00 0.08 0.06 -0.04 1.64 1.73 1byaA1 LEU 474 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1byaA1 LEU 474 HG -0.01 -0.01 0.01 -0.04 1.64 1.58 1byaA1 LEU 474 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1byaA1 LEU 474 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1byaA1 GLU 475 H -0.01 0.27 -0.49 -0.55 8.60 7.82 1byaA1 GLU 475 HA -0.01 -0.02 0.40 -0.75 4.29 3.90 1byaA1 GLU 475 HB2 -0.01 0.19 0.01 -0.04 2.09 2.24 1byaA1 GLU 475 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 1byaA1 GLU 475 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.27 1byaA1 GLU 475 HG3 -0.00 0.23 0.19 -0.04 2.34 2.71 1byaA1 ALA 476 H -0.02 0.70 -0.42 -0.55 8.40 8.11 1byaA1 ALA 476 HA -0.01 0.12 0.53 -0.75 4.34 4.21 1byaA1 ALA 476 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 1byaA1 THR 477 H -0.04 0.56 -0.47 -0.55 8.28 7.78 1byaA1 THR 477 HA -0.07 0.24 0.52 -0.75 4.39 4.33 1byaA1 THR 477 HB -0.12 -0.16 0.04 -0.04 4.32 4.04 1byaA1 THR 477 HG23 -0.07 0.04 0.06 -0.04 1.22 1.21 1byaA1 LYS 478 H -0.03 0.38 -0.37 -0.55 8.42 7.85 1byaA1 LYS 478 HA -0.03 0.00 0.46 -0.75 4.32 3.99 1byaA1 LYS 478 HB2 -0.02 0.02 0.16 -0.04 1.87 1.99 1byaA1 LYS 478 HB3 -0.02 0.03 0.11 -0.04 1.79 1.87 1byaA1 LYS 478 HG2 -0.02 0.16 -0.23 -0.04 1.46 1.34 1byaA1 LYS 478 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.38 1byaA1 LYS 478 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.56 1byaA1 LYS 478 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1byaA1 LYS 478 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1byaA1 LYS 478 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1byaA1 PRO 479 HA -0.02 0.03 0.32 -0.51 4.44 4.26 1byaA1 PRO 479 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1byaA1 PRO 479 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 1byaA1 PRO 479 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.02 1byaA1 PRO 479 HG3 -0.03 -0.10 -0.11 -0.04 2.03 1.75 1byaA1 PRO 479 HD2 -0.03 0.02 0.22 -0.04 3.68 3.85 1byaA1 PRO 479 HD3 -0.05 0.29 0.20 -0.04 3.65 4.06 1byaA1 THR 480 H -0.01 0.18 0.20 -0.55 8.28 8.10 1byaA1 THR 480 HA -0.03 0.11 0.71 -0.75 4.39 4.43 1byaA1 THR 480 HB -0.06 0.06 0.05 -0.04 4.32 4.32 1byaA1 THR 480 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.04 1byaA1 LEU 481 H -0.05 0.13 0.13 -0.55 8.37 8.03 1byaA1 LEU 481 HA -0.02 0.17 1.07 -0.75 4.35 4.83 1byaA1 LEU 481 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 1byaA1 LEU 481 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 1byaA1 LEU 481 HG -0.02 -0.05 0.03 -0.04 1.64 1.56 1byaA1 LEU 481 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1byaA1 LEU 481 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.73 1byaA1 PRO 482 HA 0.02 0.04 0.37 -0.51 4.44 4.37 1byaA1 PRO 482 HB2 0.07 0.28 -0.06 -0.04 2.28 2.53 1byaA1 PRO 482 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 1byaA1 PRO 482 HG2 0.02 0.01 -0.11 -0.04 2.03 1.91 1byaA1 PRO 482 HG3 -0.02 -0.03 0.02 -0.04 2.03 1.95 1byaA1 PRO 482 HD2 0.01 0.06 0.08 -0.04 3.68 3.78 1byaA1 PRO 482 HD3 -0.00 0.14 0.26 -0.04 3.65 4.01 1byaA1 PHE 483 H 0.50 0.09 0.17 -0.55 8.34 8.54 1byaA1 PHE 483 HA 0.19 0.14 0.66 -0.75 4.62 4.86 1byaA1 PHE 483 HB2 0.51 -0.05 -0.05 -0.04 3.15 3.52 1byaA1 PHE 483 HB3 0.19 0.08 -0.02 -0.04 3.06 3.27 1byaA1 PHE 483 HD2 0.29 -0.06 0.04 -0.04 7.28 7.51 1byaA1 PHE 483 HE2 0.19 0.04 0.01 -0.04 7.38 7.57 1byaA1 PHE 483 HZ 0.12 0.04 -0.07 -0.04 7.32 7.38 1byaA1 PRO 484 HA 0.31 -0.01 0.28 -0.51 4.44 4.51 1byaA1 PRO 484 HB2 0.16 0.04 -0.06 -0.04 2.28 2.38 1byaA1 PRO 484 HB3 0.16 -0.00 -0.03 -0.04 2.02 2.10 1byaA1 PRO 484 HG2 0.17 0.03 0.06 -0.04 2.03 2.25 1byaA1 PRO 484 HG3 0.15 0.02 0.04 -0.04 2.03 2.20 1byaA1 PRO 484 HD2 0.44 0.12 0.19 -0.04 3.68 4.39 1byaA1 PRO 484 HD3 0.24 0.24 0.24 -0.04 3.65 4.32 1byaA1 TRP 485 H 0.47 0.09 0.16 -0.55 7.97 8.15 1byaA1 TRP 485 HA 0.08 0.23 0.72 -0.75 4.62 4.89 1byaA1 TRP 485 HB2 0.08 -0.12 0.08 -0.04 3.23 3.22 1byaA1 TRP 485 HB3 0.06 0.20 -0.20 -0.04 3.23 3.25 1byaA1 TRP 485 HD1 0.07 0.01 -0.10 -0.04 7.22 7.15 1byaA1 TRP 485 HE1 0.10 -0.08 -0.12 -0.04 10.20 10.06 1byaA1 TRP 485 HE3 0.18 -0.03 -0.42 -0.04 7.59 7.28 1byaA1 TRP 485 HZ2 0.18 -0.02 -0.09 -0.04 7.44 7.47 1byaA1 TRP 485 HZ3 0.39 -0.09 -0.08 -0.04 7.13 7.31 1byaA1 TRP 485 HH2 0.35 -0.07 -0.03 -0.04 7.19 7.40 1byaA1 LEU 486 H 0.06 0.67 0.31 -0.55 8.37 8.85 1byaA1 LEU 486 HA 0.09 0.01 0.43 -0.75 4.35 4.12 1byaA1 LEU 486 HB2 -0.00 0.24 0.16 -0.04 1.64 1.99 1byaA1 LEU 486 HB3 0.05 -0.02 -0.17 -0.04 1.64 1.46 1byaA1 LEU 486 HG 0.02 0.05 0.07 -0.04 1.64 1.73 1byaA1 LEU 486 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1byaA1 LEU 486 HD23 -0.04 -0.03 -0.16 -0.04 0.89 0.62 1byaA1 PRO 487 HA 0.11 0.07 0.46 -0.51 4.44 4.57 1byaA1 PRO 487 HB2 0.05 -0.01 -0.06 -0.04 2.28 2.23 1byaA1 PRO 487 HB3 0.06 -0.03 0.10 -0.04 2.02 2.11 1byaA1 PRO 487 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 1byaA1 PRO 487 HG3 0.05 0.00 0.08 -0.04 2.03 2.13 1byaA1 PRO 487 HD2 0.06 0.15 0.25 -0.04 3.68 4.10 1byaA1 PRO 487 HD3 0.08 0.17 0.21 -0.04 3.65 4.08 1byaA1 GLU 488 H 0.06 0.32 -0.11 -0.55 8.60 8.33 1byaA1 GLU 488 HA 0.07 0.04 0.57 -0.75 4.29 4.22 1byaA1 GLU 488 HB2 0.04 -0.10 -0.19 -0.04 2.09 1.79 1byaA1 GLU 488 HB3 0.03 0.23 -0.16 -0.04 1.99 2.05 1byaA1 GLU 488 HG2 0.04 -0.06 0.07 -0.04 2.34 2.35 1byaA1 GLU 488 HG3 0.04 0.04 -0.09 -0.04 2.34 2.30 1byaA1 THR 489 H 0.05 0.07 0.07 -0.55 8.28 7.92 1byaA1 THR 489 HA 0.01 0.18 0.54 -0.75 4.39 4.36 1byaA1 THR 489 HB 0.03 0.06 -0.06 -0.04 4.32 4.31 1byaA1 THR 489 HG23 -0.01 -0.04 -0.08 -0.04 1.22 1.05 1byaA1 ASP 490 H -0.01 0.18 0.15 -0.55 8.40 8.17 1byaA1 ASP 490 HA -0.00 0.33 0.59 -0.75 4.63 4.79 1byaA1 ASP 490 HB2 -0.02 0.00 0.20 -0.04 2.71 2.86 1byaA1 ASP 490 HB3 -0.02 0.03 0.13 -0.04 2.70 2.80 1byaA1 MET 491 H -0.00 -0.03 -0.71 -0.55 8.47 7.19 1byaA1 MET 491 HA -0.02 0.16 0.60 -0.75 4.52 4.50 1byaA1 MET 491 HB2 -0.03 -0.00 0.02 -0.04 2.15 2.09 1byaA1 MET 491 HB3 -0.04 -0.01 0.03 -0.04 2.03 1.96 1byaA1 MET 491 HG2 -0.03 0.34 -0.01 -0.04 2.63 2.89 1byaA1 MET 491 HG3 -0.04 -0.02 -0.13 -0.04 2.56 2.32 1byaA1 MET 491 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 1byaA1 LYS 492 H -0.00 0.26 -0.15 -0.55 8.42 7.98 1byaA1 LYS 492 HA 0.03 0.04 0.42 -0.75 4.32 4.05 1byaA1 LYS 492 HB2 0.01 0.13 -0.06 -0.04 1.87 1.91 1byaA1 LYS 492 HB3 0.02 -0.17 -0.31 -0.04 1.79 1.29 1byaA1 LYS 492 HG2 0.03 -0.16 -0.02 -0.04 1.46 1.27 1byaA1 LYS 492 HG3 0.02 0.06 -0.13 -0.04 1.46 1.38 1byaA1 LYS 492 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.61 1byaA1 LYS 492 HD3 0.01 0.52 -0.05 -0.04 1.68 2.13 1byaA1 LYS 492 HE2 0.01 -0.12 -0.06 -0.04 2.99 2.78 1byaA1 LYS 492 HE3 0.02 -0.15 -0.04 -0.04 2.99 2.79 1byaA1 VAL 493 H 0.05 0.10 0.10 -0.55 8.24 7.94 1byaA1 VAL 493 HA -0.00 0.25 0.37 -0.75 4.13 4.00 1byaA1 VAL 493 HB 0.11 -0.08 0.16 -0.04 2.12 2.27 1byaA1 VAL 493 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.85 1byaA1 VAL 493 HG23 0.03 0.04 -0.21 -0.04 0.95 0.77 1byaA1 ASP 494 H 0.06 0.07 0.02 -0.55 8.40 8.00 1byaA1 ASP 494 HA 0.04 0.00 0.27 -0.75 4.63 4.19 1byaA1 ASP 494 HB2 0.04 -0.09 0.10 -0.04 2.71 2.73 1byaA1 ASP 494 HB3 0.03 0.05 0.09 -0.04 2.70 2.82 1byaA1 GLY 495 H 0.02 0.23 0.41 -0.55 8.43 8.54 1byaA1 GLY 495 HA2 -0.00 0.04 0.07 -0.51 4.01 3.61 1byaA1 GLY 495 HA3 0.00 -0.07 0.09 -0.51 4.01 3.52