============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 10 1.000 27.737 -5.129 38.181 -99.200 -91.000 TYR 12 0.840 29.044 -4.619 48.430 -99.200 -91.000 PHE 13 1.000 32.417 0.394 42.926 -99.200 -91.000 PHE 15 1.000 25.581 4.030 46.231 -99.200 -91.000 HIS 28 0.900 1.036 -1.076 28.329 -99.200 -91.000 PHE 32 1.000 9.654 -2.086 23.602 -99.200 -91.000 TYR 35 0.840 15.131 -4.770 22.064 -99.200 -91.000 TYR 40 0.840 25.216 -14.151 24.428 -99.200 -91.000 TYR 42 0.840 27.110 -10.203 20.843 -99.200 -91.000 HIS 43 0.900 21.924 -7.793 11.697 -99.200 -91.000 TYR 46 0.840 19.065 -6.820 17.581 -99.200 -91.000 TYR 48 0.840 16.638 2.196 13.249 -99.200 -91.000 TYR 53 0.840 14.220 -1.534 25.229 -99.200 -91.000 PHE 74 1.000 22.287 17.133 22.497 -99.200 -91.000 TYR 76 0.840 21.147 7.675 21.618 -99.200 -91.000 PHE 80 1.000 25.270 1.077 10.901 -99.200 -91.000 TYR 85 0.840 27.818 -4.803 8.241 -99.200 -91.000 PHE 86 1.000 24.168 0.058 1.411 -99.200 -91.000 PHE 95 1.000 10.445 0.187 -2.484 -99.200 -91.000 TRP 105 1.040 18.709 17.905 -6.924 -99.200 -91.000 TRP6 105 1.020 18.059 18.369 -4.690 -99.200 -91.000 PHE 106 1.000 21.927 16.096 -1.191 -99.200 -91.000 TRP 124 1.040 15.444 17.393 -0.864 -99.200 -91.000 TRP6 124 1.020 16.257 18.939 0.749 -99.200 -91.000 PHE 132 1.000 9.184 23.932 4.615 -99.200 -91.000 PHE 139 1.000 6.591 36.239 3.216 -99.200 -91.000 HIS 140 0.900 9.511 39.079 -2.775 -99.200 -91.000 TYR 150 0.840 21.940 18.529 2.986 -99.200 -91.000 PHE 152 1.000 24.958 28.175 -3.893 -99.200 -91.000 TRP 154 1.040 27.837 18.671 0.205 -99.200 -91.000 TRP6 154 1.020 27.266 16.447 -0.311 -99.200 -91.000 HIS 156 0.900 28.706 26.298 -7.268 -99.200 -91.000 PHE 157 1.000 30.514 27.443 3.372 -99.200 -91.000 TYR 161 0.840 20.157 29.893 -4.376 -99.200 -91.000 TYR 165 0.840 14.897 27.844 -13.291 -99.200 -91.000 TYR 168 0.840 24.256 29.852 -8.351 -99.200 -91.000 TRP 197 1.040 25.085 25.235 10.933 -99.200 -91.000 TRP6 197 1.020 22.822 24.622 11.256 -99.200 -91.000 HIS 211 0.900 21.462 14.086 6.495 -99.200 -91.000 PHE 216 1.000 34.595 11.798 3.402 -99.200 -91.000 TYR 217 0.840 41.596 7.436 10.485 -99.200 -91.000 PHE 219 1.000 46.647 2.532 9.169 -99.200 -91.000 TYR 228 0.840 26.758 16.530 15.312 -99.200 -91.000 PHE 240 1.000 14.006 5.997 3.348 -99.200 -91.000 TYR 245 0.840 25.551 11.786 4.421 -99.200 -91.000 PHE 248 1.000 29.353 11.824 -0.415 -99.200 -91.000 HIS 250 0.900 30.276 0.785 -0.457 -99.200 -91.000 PHE 263 1.000 27.420 6.635 7.888 -99.200 -91.000 HIS 265 0.900 23.663 8.518 11.300 -99.200 -91.000 HIS 271 0.900 13.759 14.187 16.353 -99.200 -91.000 TYR 273 0.840 8.605 13.616 14.630 -99.200 -91.000 HIS 276 0.900 6.950 8.035 12.654 -99.200 -91.000 TYR 289 0.840 14.795 -11.934 7.488 -99.200 -91.000 PHE 291 1.000 22.750 -4.751 8.101 -99.200 -91.000 PHE 306 1.000 30.174 6.790 -8.768 -99.200 -91.000 PHE 311 1.000 25.072 4.626 -7.269 -99.200 -91.000 TYR 316 0.840 16.528 -4.808 1.473 -99.200 -91.000 HIS 318 0.900 12.135 -6.702 2.087 -99.200 -91.000 HIS 319 0.900 11.587 -9.481 9.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3iD1 ASP 281 HA -0.00 -0.04 0.13 -0.75 4.63 3.96 1j3iD1 ASP 281 HB2 -0.00 0.00 0.06 -0.04 2.71 2.73 1j3iD1 ASP 281 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.80 1j3iD1 ASP 282 H -0.01 0.15 0.08 -0.55 8.40 8.07 1j3iD1 ASP 282 HA -0.01 0.15 0.85 -0.75 4.63 4.87 1j3iD1 ASP 282 HB2 -0.01 -0.02 0.00 -0.04 2.71 2.64 1j3iD1 ASP 282 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 1j3iD1 ASP 283 H -0.01 0.32 0.14 -0.55 8.40 8.30 1j3iD1 ASP 283 HA -0.01 0.11 0.85 -0.75 4.63 4.83 1j3iD1 ASP 283 HB2 -0.02 0.04 0.01 -0.04 2.71 2.70 1j3iD1 ASP 283 HB3 -0.01 -0.10 -0.04 -0.04 2.70 2.51 1j3iD1 ASP 284 H -0.01 0.17 0.12 -0.55 8.40 8.13 1j3iD1 ASP 284 HA -0.02 0.20 0.59 -0.75 4.63 4.65 1j3iD1 ASP 284 HB2 -0.01 0.07 0.12 -0.04 2.71 2.84 1j3iD1 ASP 284 HB3 -0.01 -0.10 0.21 -0.04 2.70 2.76 1j3iD1 GLU 285 H -0.02 0.17 0.11 -0.55 8.60 8.31 1j3iD1 GLU 285 HA -0.04 0.12 0.55 -0.75 4.29 4.16 1j3iD1 GLU 285 HB2 -0.01 0.03 0.17 -0.04 2.09 2.23 1j3iD1 GLU 285 HB3 -0.01 0.08 0.15 -0.04 1.99 2.16 1j3iD1 GLU 285 HG2 -0.01 -0.11 0.16 -0.04 2.34 2.34 1j3iD1 GLU 285 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.34 1j3iD1 GLU 286 H -0.03 0.26 -0.88 -0.55 8.60 7.40 1j3iD1 GLU 286 HA -0.06 0.08 0.45 -0.75 4.29 4.01 1j3iD1 GLU 286 HB2 -0.03 0.18 -0.04 -0.04 2.09 2.16 1j3iD1 GLU 286 HB3 -0.03 0.04 0.10 -0.04 1.99 2.05 1j3iD1 GLU 286 HG2 -0.02 -0.03 -0.10 -0.04 2.34 2.14 1j3iD1 GLU 286 HG3 -0.02 -0.10 -0.13 -0.04 2.34 2.05 1j3iD1 GLU 287 H -0.06 0.15 -0.51 -0.55 8.60 7.63 1j3iD1 GLU 287 HA -0.04 0.14 0.52 -0.75 4.29 4.15 1j3iD1 GLU 287 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 1j3iD1 GLU 287 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.92 1j3iD1 GLU 287 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.28 1j3iD1 GLU 287 HG3 -0.05 0.09 0.13 -0.04 2.34 2.47 1j3iD1 ASP 288 H -0.13 0.24 -0.17 -0.55 8.40 7.79 1j3iD1 ASP 288 HA -0.27 0.08 0.44 -0.75 4.63 4.12 1j3iD1 ASP 288 HB2 -0.21 0.24 0.19 -0.04 2.71 2.89 1j3iD1 ASP 288 HB3 -0.54 -0.00 0.03 -0.04 2.70 2.15 1j3iD1 ASP 289 H -0.24 0.17 -0.40 -0.55 8.40 7.39 1j3iD1 ASP 289 HA -0.36 0.04 0.37 -0.75 4.63 3.93 1j3iD1 ASP 289 HB2 -0.15 0.24 0.07 -0.04 2.71 2.83 1j3iD1 ASP 289 HB3 -0.33 0.02 0.00 -0.04 2.70 2.35 1j3iD1 PHE 290 H -0.02 0.23 -0.53 -0.55 8.34 7.47 1j3iD1 PHE 290 HA -0.06 0.04 0.37 -0.75 4.62 4.21 1j3iD1 PHE 290 HB2 -0.07 -0.00 0.13 -0.04 3.15 3.17 1j3iD1 PHE 290 HB3 -0.09 0.22 0.16 -0.04 3.06 3.31 1j3iD1 PHE 290 HD2 0.00 -0.00 -0.07 -0.04 7.28 7.17 1j3iD1 PHE 290 HE2 0.03 0.00 -0.04 -0.04 7.38 7.34 1j3iD1 PHE 290 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 1j3iD1 VAL 291 H -0.08 0.28 -0.15 -0.55 8.24 7.74 1j3iD1 VAL 291 HA -0.04 0.05 0.34 -0.75 4.13 3.72 1j3iD1 VAL 291 HB -0.22 0.10 0.15 -0.04 2.12 2.12 1j3iD1 VAL 291 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.89 1j3iD1 VAL 291 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 1j3iD1 TYR 292 H -0.35 0.45 -0.26 -0.55 8.29 7.58 1j3iD1 TYR 292 HA 0.03 0.02 0.41 -0.75 4.56 4.27 1j3iD1 TYR 292 HB2 -0.16 0.13 0.14 -0.04 3.06 3.13 1j3iD1 TYR 292 HB3 -0.05 -0.05 0.04 -0.04 2.98 2.87 1j3iD1 TYR 292 HD2 -0.08 -0.02 -0.04 -0.04 7.15 6.97 1j3iD1 TYR 292 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 1j3iD1 PHE 293 H 0.07 0.51 -0.11 -0.55 8.34 8.26 1j3iD1 PHE 293 HA 0.13 0.01 0.43 -0.75 4.62 4.43 1j3iD1 PHE 293 HB2 -0.11 0.12 0.15 -0.04 3.15 3.27 1j3iD1 PHE 293 HB3 -0.04 -0.04 0.12 -0.04 3.06 3.06 1j3iD1 PHE 293 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.20 1j3iD1 PHE 293 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.32 1j3iD1 PHE 293 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 1j3iD1 ASN 294 H 0.11 0.39 -0.79 -0.55 8.53 7.68 1j3iD1 ASN 294 HA -0.01 0.12 0.85 -0.75 4.76 4.97 1j3iD1 ASN 294 HB2 -0.08 0.15 0.10 -0.04 2.88 3.00 1j3iD1 ASN 294 HB3 -0.04 -0.07 0.15 -0.04 2.79 2.78 1j3iD1 ASN 294 HD21 -1.46 -0.10 -0.08 -0.04 7.03 5.35 1j3iD1 ASN 294 HD22 -0.77 0.31 -0.07 -0.04 7.74 7.16 1j3iD1 PHE 295 H 0.53 0.52 -0.09 -0.55 8.34 8.74 1j3iD1 PHE 295 HA 0.03 0.04 0.37 -0.75 4.62 4.30 1j3iD1 PHE 295 HB2 0.03 -0.07 0.13 -0.04 3.15 3.20 1j3iD1 PHE 295 HB3 0.07 0.14 0.23 -0.04 3.06 3.46 1j3iD1 PHE 295 HD2 0.04 0.04 -0.06 -0.04 7.28 7.25 1j3iD1 PHE 295 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.28 1j3iD1 PHE 295 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.20 1j3iD1 ASN 296 H -0.55 0.09 -0.58 -0.55 8.53 6.94 1j3iD1 ASN 296 HA -0.41 0.24 0.97 -0.75 4.76 4.80 1j3iD1 ASN 296 HB2 -1.57 -0.04 -0.03 -0.04 2.88 1.19 1j3iD1 ASN 296 HB3 -0.49 0.01 0.05 -0.04 2.79 2.32 1j3iD1 ASN 296 HD21 -0.15 -0.04 0.04 -0.04 7.03 6.84 1j3iD1 ASN 296 HD22 -0.21 0.00 0.06 -0.04 7.74 7.55 1j3iD1 LYS 297 H -0.12 0.45 -0.14 -0.55 8.42 8.05 1j3iD1 LYS 297 HA -0.08 0.02 0.65 -0.75 4.32 4.15 1j3iD1 LYS 297 HB2 -0.03 0.05 0.10 -0.04 1.87 1.95 1j3iD1 LYS 297 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 1j3iD1 LYS 297 HG2 -0.06 0.21 0.17 -0.04 1.46 1.73 1j3iD1 LYS 297 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.42 1j3iD1 LYS 297 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 1j3iD1 LYS 297 HD3 -0.08 -0.00 -0.12 -0.04 1.68 1.43 1j3iD1 LYS 297 HE2 -0.07 0.03 0.04 -0.04 2.99 2.96 1j3iD1 LYS 297 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 1j3iD1 GLU 298 H -0.04 0.06 0.17 -0.55 8.60 8.24 1j3iD1 GLU 298 HA -0.04 0.06 0.40 -0.75 4.29 3.96 1j3iD1 GLU 298 HB2 -0.02 0.04 0.01 -0.04 2.09 2.08 1j3iD1 GLU 298 HB3 -0.02 -0.13 0.14 -0.04 1.99 1.94 1j3iD1 GLU 298 HG2 -0.04 0.02 0.09 -0.04 2.34 2.38 1j3iD1 GLU 298 HG3 -0.04 -0.00 0.17 -0.04 2.34 2.44 1j3iD1 LYS 299 H -0.02 -0.00 0.19 -0.55 8.42 8.03 1j3iD1 LYS 299 HA -0.00 0.26 0.87 -0.75 4.32 4.69 1j3iD1 LYS 299 HB2 0.00 -0.00 0.16 -0.04 1.87 1.98 1j3iD1 LYS 299 HB3 -0.00 0.11 -0.12 -0.04 1.79 1.74 1j3iD1 LYS 299 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.41 1j3iD1 LYS 299 HG3 -0.01 -0.03 -0.25 -0.04 1.46 1.14 1j3iD1 LYS 299 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1j3iD1 LYS 299 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1j3iD1 LYS 299 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1j3iD1 LYS 299 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.84 1j3iD1 GLU 300 H -0.01 -0.04 0.08 -0.55 8.60 8.08 1j3iD1 GLU 300 HA -0.01 0.06 0.37 -0.75 4.29 3.96 1j3iD1 GLU 300 HB2 -0.01 0.03 0.07 -0.04 2.09 2.13 1j3iD1 GLU 300 HB3 -0.01 -0.08 0.11 -0.04 1.99 1.97 1j3iD1 GLU 300 HG2 -0.01 0.01 0.09 -0.04 2.34 2.38 1j3iD1 GLU 300 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.33 1j3iD1 GLU 301 H -0.01 -0.01 0.14 -0.55 8.60 8.16 1j3iD1 GLU 301 HA -0.01 0.33 1.02 -0.75 4.29 4.87 1j3iD1 GLU 301 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 1j3iD1 GLU 301 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1j3iD1 GLU 301 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 1j3iD1 GLU 301 HG3 -0.02 0.02 -0.25 -0.04 2.34 2.06 1j3iD1 LYS 302 H -0.02 0.01 0.06 -0.55 8.42 7.91 1j3iD1 LYS 302 HA -0.04 0.08 0.55 -0.75 4.32 4.15 1j3iD1 LYS 302 HB2 -0.03 0.12 0.04 -0.04 1.87 1.96 1j3iD1 LYS 302 HB3 -0.02 -0.06 0.11 -0.04 1.79 1.78 1j3iD1 LYS 302 HG2 -0.02 -0.09 0.10 -0.04 1.46 1.41 1j3iD1 LYS 302 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 1j3iD1 LYS 302 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.62 1j3iD1 LYS 302 HD3 -0.02 0.22 0.06 -0.04 1.68 1.89 1j3iD1 LYS 302 HE2 -0.02 -0.07 0.05 -0.04 2.99 2.91 1j3iD1 LYS 302 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 1j3iD1 ASN 303 H -0.03 0.19 0.10 -0.55 8.53 8.24 1j3iD1 ASN 303 HA -0.02 0.04 0.37 -0.75 4.76 4.40 1j3iD1 ASN 303 HB2 -0.01 0.03 0.12 -0.04 2.88 2.97 1j3iD1 ASN 303 HB3 -0.03 -0.00 0.03 -0.04 2.79 2.74 1j3iD1 ASN 303 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1j3iD1 ASN 303 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 1j3iD1 LYS 304 H -0.02 0.10 0.08 -0.55 8.42 8.03 1j3iD1 LYS 304 HA -0.02 -0.01 0.32 -0.75 4.32 3.86 1j3iD1 LYS 304 HB2 -0.03 0.08 0.06 -0.04 1.87 1.94 1j3iD1 LYS 304 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.69 1j3iD1 LYS 304 HG2 -0.02 -0.07 0.11 -0.04 1.46 1.44 1j3iD1 LYS 304 HG3 -0.02 -0.04 0.18 -0.04 1.46 1.53 1j3iD1 LYS 304 HD2 -0.02 -0.03 0.10 -0.04 1.69 1.71 1j3iD1 LYS 304 HD3 -0.02 0.18 -0.04 -0.04 1.68 1.76 1j3iD1 LYS 304 HE2 -0.02 -0.11 0.06 -0.04 2.99 2.88 1j3iD1 LYS 304 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 1j3iD1 ASN 305 H -0.03 0.22 -0.20 -0.55 8.53 7.97 1j3iD1 ASN 305 HA -0.02 0.19 0.93 -0.75 4.76 5.10 1j3iD1 ASN 305 HB2 -0.02 0.11 0.09 -0.04 2.88 3.03 1j3iD1 ASN 305 HB3 -0.01 -0.09 0.11 -0.04 2.79 2.76 1j3iD1 ASN 305 HD21 -0.03 0.03 -0.31 -0.04 7.03 6.69 1j3iD1 ASN 305 HD22 -0.04 0.75 0.03 -0.04 7.74 8.44 1j3iD1 SER 306 H -0.04 0.34 -0.13 -0.55 8.46 8.08 1j3iD1 SER 306 HA -0.10 0.00 0.32 -0.75 4.49 3.96 1j3iD1 SER 306 HB2 -0.06 -0.06 0.17 -0.04 3.95 3.97 1j3iD1 SER 306 HB3 -0.04 -0.02 0.02 -0.04 3.93 3.85 1j3iD1 ILE 307 H -0.08 0.15 -0.06 -0.55 8.25 7.71 1j3iD1 ILE 307 HA -0.03 0.16 0.90 -0.75 4.18 4.46 1j3iD1 ILE 307 HB 0.01 -0.01 -0.05 -0.04 1.89 1.81 1j3iD1 ILE 307 HG12 0.04 -0.02 -0.09 -0.04 1.49 1.38 1j3iD1 ILE 307 HG13 0.02 0.12 -0.38 -0.04 1.21 0.92 1j3iD1 ILE 307 HG23 0.13 -0.02 -0.30 -0.04 0.93 0.69 1j3iD1 ILE 307 HD13 0.17 0.00 -0.23 -0.04 0.88 0.78 1j3iD1 HIS 308 H 0.16 0.14 0.14 -0.55 8.41 8.31 1j3iD1 HIS 308 HA -0.01 0.22 0.64 -0.75 4.63 4.74 1j3iD1 HIS 308 HB2 -0.06 -0.07 0.10 -0.04 3.26 3.19 1j3iD1 HIS 308 HB3 -0.03 0.00 0.05 -0.04 3.20 3.18 1j3iD1 HIS 308 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1j3iD1 HIS 308 HE1 -0.02 0.07 0.02 -0.04 7.75 7.78 1j3iD1 PRO 309 HA 0.10 0.11 0.34 -0.51 4.44 4.48 1j3iD1 PRO 309 HB2 0.05 -0.01 0.03 -0.04 2.28 2.30 1j3iD1 PRO 309 HB3 0.06 0.07 0.09 -0.04 2.02 2.19 1j3iD1 PRO 309 HG2 0.03 0.04 0.09 -0.04 2.03 2.16 1j3iD1 PRO 309 HG3 0.03 0.11 0.12 -0.04 2.03 2.25 1j3iD1 PRO 309 HD2 0.08 0.06 0.19 -0.04 3.68 3.97 1j3iD1 PRO 309 HD3 0.00 0.25 0.31 -0.04 3.65 4.17 1j3iD1 ASN 310 H 0.06 0.06 -0.47 -0.55 8.53 7.63 1j3iD1 ASN 310 HA 0.04 0.24 0.84 -0.75 4.76 5.14 1j3iD1 ASN 310 HB2 -0.00 0.01 -0.01 -0.04 2.88 2.83 1j3iD1 ASN 310 HB3 0.00 0.00 0.13 -0.04 2.79 2.88 1j3iD1 ASN 310 HD21 0.02 0.03 -0.05 -0.04 7.03 6.99 1j3iD1 ASN 310 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.67 1j3iD1 ASP 311 H -0.06 0.71 -0.12 -0.55 8.40 8.39 1j3iD1 ASP 311 HA -0.21 0.06 0.46 -0.75 4.63 4.19 1j3iD1 ASP 311 HB2 -0.58 0.11 0.06 -0.04 2.71 2.25 1j3iD1 ASP 311 HB3 -0.76 -0.01 0.03 -0.04 2.70 1.93 1j3iD1 PHE 312 H 0.03 0.19 -0.40 -0.55 8.34 7.61 1j3iD1 PHE 312 HA 0.08 0.22 0.78 -0.75 4.62 4.94 1j3iD1 PHE 312 HB2 0.23 0.08 0.03 -0.04 3.15 3.44 1j3iD1 PHE 312 HB3 0.19 -0.03 0.08 -0.04 3.06 3.26 1j3iD1 PHE 312 HD2 0.09 0.05 -0.10 -0.04 7.28 7.29 1j3iD1 PHE 312 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.16 1j3iD1 PHE 312 HZ -0.06 -0.01 -0.12 -0.04 7.32 7.08 1j3iD1 GLN 313 H 0.06 0.36 -0.36 -0.55 8.47 7.99 1j3iD1 GLN 313 HA 0.08 0.13 0.36 -0.75 4.36 4.17 1j3iD1 GLN 313 HB2 0.03 0.17 0.13 -0.04 2.15 2.43 1j3iD1 GLN 313 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1j3iD1 GLN 313 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 1j3iD1 GLN 313 HG3 0.03 0.02 0.03 -0.04 2.39 2.43 1j3iD1 GLN 313 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1j3iD1 GLN 313 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1j3iD1 ILE 314 H 0.07 0.14 -0.05 -0.55 8.25 7.86 1j3iD1 ILE 314 HA 0.02 0.08 0.47 -0.75 4.18 4.00 1j3iD1 ILE 314 HB 0.06 -0.00 0.17 -0.04 1.89 2.08 1j3iD1 ILE 314 HG12 0.01 -0.01 0.03 -0.04 1.49 1.47 1j3iD1 ILE 314 HG13 0.02 -0.09 0.07 -0.04 1.21 1.17 1j3iD1 ILE 314 HG23 0.02 0.04 -0.12 -0.04 0.93 0.82 1j3iD1 ILE 314 HD13 0.01 0.02 0.07 -0.04 0.88 0.94 1j3iD1 TYR 315 H 0.23 0.04 -0.22 -0.55 8.29 7.79 1j3iD1 TYR 315 HA 0.00 0.07 0.32 -0.75 4.56 4.19 1j3iD1 TYR 315 HB2 0.08 0.23 -0.01 -0.04 3.06 3.32 1j3iD1 TYR 315 HB3 0.10 -0.04 0.01 -0.04 2.98 3.01 1j3iD1 TYR 315 HD2 -0.16 0.11 -0.05 -0.04 7.15 7.01 1j3iD1 TYR 315 HE2 -0.75 -0.05 -0.09 -0.04 6.85 5.91 1j3iD1 ASN 316 H 0.16 0.53 -0.27 -0.55 8.53 8.41 1j3iD1 ASN 316 HA -0.25 0.10 0.59 -0.75 4.76 4.44 1j3iD1 ASN 316 HB2 0.11 0.15 0.09 -0.04 2.88 3.19 1j3iD1 ASN 316 HB3 0.01 -0.05 0.05 -0.04 2.79 2.76 1j3iD1 ASN 316 HD21 0.39 -0.08 -0.04 -0.04 7.03 7.25 1j3iD1 ASN 316 HD22 0.33 0.07 -0.03 -0.04 7.74 8.06 1j3iD1 SER 317 H -0.04 0.30 -0.39 -0.55 8.46 7.78 1j3iD1 SER 317 HA -0.07 0.01 0.48 -0.75 4.49 4.16 1j3iD1 SER 317 HB2 -0.04 -0.13 0.08 -0.04 3.95 3.82 1j3iD1 SER 317 HB3 -0.02 0.17 0.17 -0.04 3.93 4.22 1j3iD1 LEU 318 H -0.18 0.31 -0.20 -0.55 8.37 7.76 1j3iD1 LEU 318 HA -0.16 -0.07 0.37 -0.75 4.35 3.74 1j3iD1 LEU 318 HB2 -0.35 0.13 -0.06 -0.04 1.64 1.32 1j3iD1 LEU 318 HB3 -0.26 -0.11 -0.12 -0.04 1.64 1.12 1j3iD1 LEU 318 HG -0.12 0.20 0.01 -0.04 1.64 1.69 1j3iD1 LEU 318 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1j3iD1 LEU 318 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.71 1j3iD1 LYS 319 H -0.24 -0.01 0.15 -0.55 8.42 7.76 1j3iD1 LYS 319 HA -0.37 0.24 0.70 -0.75 4.32 4.13 1j3iD1 LYS 319 HB2 -0.32 0.06 0.09 -0.04 1.87 1.67 1j3iD1 LYS 319 HB3 -0.42 -0.11 0.19 -0.04 1.79 1.41 1j3iD1 LYS 319 HG2 -0.70 -0.04 -0.00 -0.04 1.46 0.68 1j3iD1 LYS 319 HG3 -2.03 -0.02 -0.24 -0.04 1.46 -0.87 1j3iD1 LYS 319 HD2 -0.46 0.08 0.09 -0.04 1.69 1.35 1j3iD1 LYS 319 HD3 -0.33 0.02 0.02 -0.04 1.68 1.35 1j3iD1 LYS 319 HE2 -0.30 -0.03 -0.01 -0.04 2.99 2.61 1j3iD1 LYS 319 HE3 -0.56 -0.03 -0.04 -0.04 2.99 2.33 1j3iD1 TYR 320 H -0.28 0.09 0.11 -0.55 8.29 7.65 1j3iD1 TYR 320 HA -0.51 0.22 0.90 -0.75 4.56 4.41 1j3iD1 TYR 320 HB2 -0.38 -0.03 0.16 -0.04 3.06 2.77 1j3iD1 TYR 320 HB3 -1.13 -0.01 -0.01 -0.04 2.98 1.80 1j3iD1 TYR 320 HD2 -0.20 0.02 -0.01 -0.04 7.15 6.92 1j3iD1 TYR 320 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1j3iD1 LYS 321 H -0.40 0.29 -0.05 -0.55 8.42 7.71 1j3iD1 LYS 321 HA -0.38 0.12 0.83 -0.75 4.32 4.13 1j3iD1 LYS 321 HB2 -0.62 0.05 0.12 -0.04 1.87 1.39 1j3iD1 LYS 321 HB3 -1.82 -0.05 0.10 -0.04 1.79 -0.02 1j3iD1 LYS 321 HG2 -0.90 -0.00 -0.07 -0.04 1.46 0.45 1j3iD1 LYS 321 HG3 -0.56 -0.06 -0.49 -0.04 1.46 0.31 1j3iD1 LYS 321 HD2 -1.18 -0.08 -0.01 -0.04 1.69 0.38 1j3iD1 LYS 321 HD3 -0.72 0.20 -0.01 -0.04 1.68 1.11 1j3iD1 LYS 321 HE2 -0.52 0.04 -0.16 -0.04 2.99 2.31 1j3iD1 LYS 321 HE3 -0.59 -0.11 -0.03 -0.04 2.99 2.23 1j3iD1 TYR 322 H -0.06 0.21 -0.11 -0.55 8.29 7.78 1j3iD1 TYR 322 HA 0.04 0.26 0.83 -0.75 4.56 4.94 1j3iD1 TYR 322 HB2 0.02 0.01 -0.01 -0.04 3.06 3.04 1j3iD1 TYR 322 HB3 0.02 0.02 0.08 -0.04 2.98 3.05 1j3iD1 TYR 322 HD2 -0.03 0.08 -0.16 -0.04 7.15 7.00 1j3iD1 TYR 322 HE2 -0.13 0.03 -0.05 -0.04 6.85 6.66 1j3iD1 HIS 323 H 0.34 0.05 -0.13 -0.55 8.41 8.13 1j3iD1 HIS 323 HA 0.04 0.15 0.43 -0.75 4.63 4.49 1j3iD1 HIS 323 HB2 0.07 0.08 0.07 -0.04 3.26 3.44 1j3iD1 HIS 323 HB3 0.19 -0.04 0.06 -0.04 3.20 3.36 1j3iD1 HIS 323 HD2 -0.14 0.07 -0.19 -0.04 6.97 6.66 1j3iD1 HIS 323 HE1 -1.99 0.00 -0.01 -0.04 7.75 5.71 1j3iD1 PRO 324 HA 0.20 0.13 0.44 -0.51 4.44 4.69 1j3iD1 PRO 324 HB2 0.52 -0.01 0.02 -0.04 2.28 2.77 1j3iD1 PRO 324 HB3 0.40 0.05 0.15 -0.04 2.02 2.58 1j3iD1 PRO 324 HG2 -0.56 0.05 0.09 -0.04 2.03 1.57 1j3iD1 PRO 324 HG3 0.06 0.11 0.15 -0.04 2.03 2.31 1j3iD1 PRO 324 HD2 -1.07 0.07 0.19 -0.04 3.68 2.83 1j3iD1 PRO 324 HD3 -0.33 0.19 0.28 -0.04 3.65 3.75 1j3iD1 GLU 325 H 0.61 0.15 -0.34 -0.55 8.60 8.48 1j3iD1 GLU 325 HA 0.41 0.05 0.39 -0.75 4.29 4.37 1j3iD1 GLU 325 HB2 -0.03 0.05 0.06 -0.04 2.09 2.13 1j3iD1 GLU 325 HB3 -0.32 0.09 -0.01 -0.04 1.99 1.71 1j3iD1 GLU 325 HG2 -0.07 0.05 -0.03 -0.04 2.34 2.25 1j3iD1 GLU 325 HG3 0.12 -0.03 0.11 -0.04 2.34 2.50 1j3iD1 TYR 326 H 0.23 0.61 -0.39 -0.55 8.29 8.20 1j3iD1 TYR 326 HA 0.11 -0.01 0.42 -0.75 4.56 4.33 1j3iD1 TYR 326 HB2 0.10 0.29 0.01 -0.04 3.06 3.42 1j3iD1 TYR 326 HB3 0.06 0.01 0.02 -0.04 2.98 3.03 1j3iD1 TYR 326 HD2 0.09 -0.05 -0.02 -0.04 7.15 7.12 1j3iD1 TYR 326 HE2 -0.01 0.04 0.02 -0.04 6.85 6.87 1j3iD1 GLN 327 H 0.23 0.54 -0.36 -0.55 8.47 8.34 1j3iD1 GLN 327 HA 0.09 0.10 0.41 -0.75 4.36 4.20 1j3iD1 GLN 327 HB2 0.12 0.05 0.13 -0.04 2.15 2.41 1j3iD1 GLN 327 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 1j3iD1 GLN 327 HG2 0.02 0.01 0.08 -0.04 2.40 2.47 1j3iD1 GLN 327 HG3 0.09 0.08 0.13 -0.04 2.39 2.65 1j3iD1 GLN 327 HE21 -0.54 0.58 0.22 -0.04 6.97 7.19 1j3iD1 GLN 327 HE22 -0.07 0.03 0.18 -0.04 7.69 7.79 1j3iD1 TYR 328 H 0.31 0.29 -0.18 -0.55 8.29 8.15 1j3iD1 TYR 328 HA 0.01 0.03 0.44 -0.75 4.56 4.28 1j3iD1 TYR 328 HB2 0.16 -0.02 0.05 -0.04 3.06 3.21 1j3iD1 TYR 328 HB3 0.09 0.19 0.20 -0.04 2.98 3.42 1j3iD1 TYR 328 HD2 -0.00 -0.00 -0.07 -0.04 7.15 7.04 1j3iD1 TYR 328 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 1j3iD1 LEU 329 H 0.13 0.50 0.06 -0.55 8.37 8.51 1j3iD1 LEU 329 HA -0.26 -0.01 0.32 -0.75 4.35 3.65 1j3iD1 LEU 329 HB2 0.09 0.01 0.10 -0.04 1.64 1.81 1j3iD1 LEU 329 HB3 0.06 0.05 0.02 -0.04 1.64 1.74 1j3iD1 LEU 329 HG 0.04 0.03 0.01 -0.04 1.64 1.68 1j3iD1 LEU 329 HD13 -0.38 0.02 -0.03 -0.04 0.93 0.50 1j3iD1 LEU 329 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1j3iD1 ASN 330 H 0.11 0.85 -0.21 -0.55 8.53 8.73 1j3iD1 ASN 330 HA 0.14 0.03 0.42 -0.75 4.76 4.59 1j3iD1 ASN 330 HB2 0.07 0.10 0.11 -0.04 2.88 3.12 1j3iD1 ASN 330 HB3 0.08 -0.06 -0.00 -0.04 2.79 2.77 1j3iD1 ASN 330 HD21 0.07 0.00 -0.03 -0.04 7.03 7.03 1j3iD1 ASN 330 HD22 0.10 -0.04 -0.07 -0.04 7.74 7.69 1j3iD1 ILE 331 H -0.14 0.37 -0.41 -0.55 8.25 7.52 1j3iD1 ILE 331 HA -0.33 0.05 0.45 -0.75 4.18 3.59 1j3iD1 ILE 331 HB -0.33 0.15 0.17 -0.04 1.89 1.85 1j3iD1 ILE 331 HG12 -1.00 -0.05 0.00 -0.04 1.49 0.40 1j3iD1 ILE 331 HG13 -0.24 0.15 0.06 -0.04 1.21 1.14 1j3iD1 ILE 331 HG23 -0.68 -0.04 -0.21 -0.04 0.93 -0.04 1j3iD1 ILE 331 HD13 -0.25 -0.03 -0.09 -0.04 0.88 0.47 1j3iD1 ILE 332 H -0.31 0.50 -0.21 -0.55 8.25 7.68 1j3iD1 ILE 332 HA -0.20 -0.06 0.31 -0.75 4.18 3.47 1j3iD1 ILE 332 HB -0.30 0.19 0.12 -0.04 1.89 1.87 1j3iD1 ILE 332 HG12 -0.29 -0.14 -0.11 -0.04 1.49 0.91 1j3iD1 ILE 332 HG13 -0.67 0.15 -0.05 -0.04 1.21 0.60 1j3iD1 ILE 332 HG23 -0.12 -0.02 -0.19 -0.04 0.93 0.57 1j3iD1 ILE 332 HD13 -0.54 0.01 -0.15 -0.04 0.88 0.16 1j3iD1 TYR 333 H -0.11 0.61 -0.13 -0.55 8.29 8.10 1j3iD1 TYR 333 HA -0.45 -0.01 0.30 -0.75 4.56 3.64 1j3iD1 TYR 333 HB2 -0.70 0.05 0.08 -0.04 3.06 2.44 1j3iD1 TYR 333 HB3 -0.21 0.12 0.11 -0.04 2.98 2.96 1j3iD1 TYR 333 HD2 -0.90 0.01 -0.12 -0.04 7.15 6.10 1j3iD1 TYR 333 HE2 -0.43 -0.01 -0.08 -0.04 6.85 6.29 1j3iD1 ASP 334 H -0.02 0.59 -0.30 -0.55 8.40 8.13 1j3iD1 ASP 334 HA -0.05 0.02 0.38 -0.75 4.63 4.22 1j3iD1 ASP 334 HB2 0.07 0.10 0.10 -0.04 2.71 2.95 1j3iD1 ASP 334 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 1j3iD1 ILE 335 H -0.09 0.58 -0.21 -0.55 8.25 7.98 1j3iD1 ILE 335 HA 0.01 0.02 0.32 -0.75 4.18 3.78 1j3iD1 ILE 335 HB -0.07 0.08 0.08 -0.04 1.89 1.93 1j3iD1 ILE 335 HG12 0.11 -0.06 -0.12 -0.04 1.49 1.38 1j3iD1 ILE 335 HG13 -0.01 0.16 -0.04 -0.04 1.21 1.28 1j3iD1 ILE 335 HG23 -0.01 -0.05 -0.29 -0.04 0.93 0.55 1j3iD1 ILE 335 HD13 -0.06 -0.04 -0.25 -0.04 0.88 0.49 1j3iD1 MET 336 H -0.13 0.69 -0.10 -0.55 8.47 8.39 1j3iD1 MET 336 HA -0.04 -0.04 0.30 -0.75 4.52 3.99 1j3iD1 MET 336 HB2 -0.19 0.13 0.11 -0.04 2.15 2.15 1j3iD1 MET 336 HB3 0.01 -0.01 -0.09 -0.04 2.03 1.89 1j3iD1 MET 336 HG2 0.03 -0.05 -0.02 -0.04 2.63 2.55 1j3iD1 MET 336 HG3 -0.02 -0.03 -0.02 -0.04 2.56 2.44 1j3iD1 MET 336 HE3 0.06 -0.00 -0.09 -0.04 2.10 2.03 1j3iD1 MET 337 H -0.31 0.58 -0.21 -0.55 8.47 7.98 1j3iD1 MET 337 HA -0.13 0.01 0.45 -0.75 4.52 4.09 1j3iD1 MET 337 HB2 -0.29 0.06 0.06 -0.04 2.15 1.94 1j3iD1 MET 337 HB3 -0.18 -0.06 -0.02 -0.04 2.03 1.72 1j3iD1 MET 337 HG2 -1.17 0.15 0.03 -0.04 2.63 1.60 1j3iD1 MET 337 HG3 -1.04 -0.03 -0.06 -0.04 2.56 1.40 1j3iD1 MET 337 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 1j3iD1 ASN 338 H -0.08 0.61 -0.05 -0.55 8.53 8.46 1j3iD1 ASN 338 HA -0.03 0.13 1.00 -0.75 4.76 5.10 1j3iD1 ASN 338 HB2 -0.00 0.05 0.02 -0.04 2.88 2.91 1j3iD1 ASN 338 HB3 -0.01 -0.07 0.14 -0.04 2.79 2.81 1j3iD1 ASN 338 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 1j3iD1 ASN 338 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 1j3iD1 GLY 339 H -0.03 0.80 0.06 -0.55 8.43 8.72 1j3iD1 GLY 339 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 1j3iD1 GLY 339 HA3 -0.01 -0.07 0.28 -0.51 4.01 3.71 1j3iD1 ASN 340 H 0.00 0.51 0.43 -0.55 8.53 8.93 1j3iD1 ASN 340 HA -0.02 0.16 0.87 -0.75 4.76 5.02 1j3iD1 ASN 340 HB2 -0.02 -0.06 0.15 -0.04 2.88 2.91 1j3iD1 ASN 340 HB3 -0.02 0.01 0.06 -0.04 2.79 2.80 1j3iD1 ASN 340 HD21 -0.01 -0.04 0.08 -0.04 7.03 7.02 1j3iD1 ASN 340 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.73 1j3iD1 LYS 341 H -0.02 0.16 0.18 -0.55 8.42 8.19 1j3iD1 LYS 341 HA -0.02 0.23 0.75 -0.75 4.32 4.53 1j3iD1 LYS 341 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.96 1j3iD1 LYS 341 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1j3iD1 LYS 341 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 1j3iD1 LYS 341 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1j3iD1 LYS 341 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1j3iD1 LYS 341 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1j3iD1 LYS 341 HE2 -0.01 0.04 -0.14 -0.04 2.99 2.83 1j3iD1 LYS 341 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1j3iD1 GLN 342 H -0.03 0.53 0.40 -0.55 8.47 8.82 1j3iD1 GLN 342 HA -0.03 0.13 0.74 -0.75 4.36 4.45 1j3iD1 GLN 342 HB2 -0.05 -0.07 -0.08 -0.04 2.15 1.91 1j3iD1 GLN 342 HB3 -0.04 0.04 0.08 -0.04 2.02 2.05 1j3iD1 GLN 342 HG2 -0.03 0.13 -0.12 -0.04 2.40 2.34 1j3iD1 GLN 342 HG3 -0.03 0.02 -0.72 -0.04 2.39 1.61 1j3iD1 GLN 342 HE21 -0.07 -0.02 -0.05 -0.04 6.97 6.79 1j3iD1 GLN 342 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.60 1j3iD1 SER 343 H -0.02 0.18 0.17 -0.55 8.46 8.23 1j3iD1 SER 343 HA -0.01 0.04 0.66 -0.75 4.49 4.43 1j3iD1 SER 343 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 1j3iD1 SER 343 HB3 -0.01 0.06 0.08 -0.04 3.93 4.02 1j3iD1 ASP 344 H 0.01 0.08 0.25 -0.55 8.40 8.19 1j3iD1 ASP 344 HA -0.02 0.33 0.74 -0.75 4.63 4.92 1j3iD1 ASP 344 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 1j3iD1 ASP 344 HB3 -0.05 0.15 -0.32 -0.04 2.70 2.44 1j3iD1 ARG 345 H 0.01 0.23 0.13 -0.55 8.46 8.27 1j3iD1 ARG 345 HA 0.00 0.14 0.37 -0.75 4.34 4.10 1j3iD1 ARG 345 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 1j3iD1 ARG 345 HB3 0.04 -0.06 0.06 -0.04 1.80 1.80 1j3iD1 ARG 345 HG2 0.01 0.02 -0.07 -0.04 1.67 1.59 1j3iD1 ARG 345 HG3 -0.00 0.05 0.08 -0.04 1.67 1.75 1j3iD1 ARG 345 HD2 0.01 0.09 -0.01 -0.04 3.22 3.26 1j3iD1 ARG 345 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1j3iD1 THR 346 H 0.04 -0.14 -0.58 -0.55 8.28 7.05 1j3iD1 THR 346 HA 0.00 0.27 0.68 -0.75 4.39 4.59 1j3iD1 THR 346 HB -0.04 0.09 0.05 -0.04 4.32 4.37 1j3iD1 THR 346 HG23 0.01 0.00 -0.08 -0.04 1.22 1.10 1j3iD1 GLY 347 H 0.02 0.54 0.00 -0.55 8.43 8.45 1j3iD1 GLY 347 HA2 0.01 -0.05 0.37 -0.51 4.01 3.83 1j3iD1 GLY 347 HA3 0.00 0.16 0.40 -0.51 4.01 4.06 1j3iD1 VAL 348 H 0.05 -0.17 -0.17 -0.55 8.24 7.40 1j3iD1 VAL 348 HA 0.01 0.25 0.76 -0.75 4.13 4.40 1j3iD1 VAL 348 HB 0.13 -0.11 0.01 -0.04 2.12 2.12 1j3iD1 VAL 348 HG13 0.02 0.02 -0.00 -0.04 0.97 0.97 1j3iD1 VAL 348 HG23 -0.11 0.02 -0.11 -0.04 0.95 0.71 1j3iD1 GLY 349 H 0.07 -0.22 0.06 -0.55 8.43 7.79 1j3iD1 GLY 349 HA2 0.01 0.18 0.53 -0.51 4.01 4.22 1j3iD1 GLY 349 HA3 0.02 0.20 0.61 -0.51 4.01 4.34 1j3iD1 VAL 350 H -0.03 0.64 0.37 -0.55 8.24 8.68 1j3iD1 VAL 350 HA -0.06 0.10 0.91 -0.75 4.13 4.33 1j3iD1 VAL 350 HB -0.20 0.03 -0.06 -0.04 2.12 1.86 1j3iD1 VAL 350 HG13 -0.59 -0.08 -0.38 -0.04 0.97 -0.12 1j3iD1 VAL 350 HG23 -0.14 0.02 -0.37 -0.04 0.95 0.43 1j3iD1 LEU 351 H -0.04 0.43 0.34 -0.55 8.37 8.55 1j3iD1 LEU 351 HA -0.02 0.29 0.57 -0.75 4.35 4.43 1j3iD1 LEU 351 HB2 -0.01 -0.13 0.07 -0.04 1.64 1.53 1j3iD1 LEU 351 HB3 -0.01 0.12 -0.10 -0.04 1.64 1.61 1j3iD1 LEU 351 HG -0.00 -0.12 -0.23 -0.04 1.64 1.24 1j3iD1 LEU 351 HD13 -0.00 0.04 -0.07 -0.04 0.93 0.86 1j3iD1 LEU 351 HD23 -0.01 0.05 -0.23 -0.04 0.89 0.66 1j3iD1 SER 352 H 0.00 0.50 0.36 -0.55 8.46 8.78 1j3iD1 SER 352 HA 0.06 0.23 1.12 -0.75 4.49 5.15 1j3iD1 SER 352 HB2 0.09 0.06 -0.02 -0.04 3.95 4.05 1j3iD1 SER 352 HB3 0.03 -0.12 -0.27 -0.04 3.93 3.52 1j3iD1 LYS 353 H 0.12 0.74 0.44 -0.55 8.42 9.17 1j3iD1 LYS 353 HA 0.06 0.17 0.79 -0.75 4.32 4.58 1j3iD1 LYS 353 HB2 0.34 -0.04 -0.02 -0.04 1.87 2.11 1j3iD1 LYS 353 HB3 0.00 0.05 0.01 -0.04 1.79 1.80 1j3iD1 LYS 353 HG2 0.10 -0.12 -0.30 -0.04 1.46 1.09 1j3iD1 LYS 353 HG3 0.21 0.03 -0.22 -0.04 1.46 1.43 1j3iD1 LYS 353 HD2 0.03 0.09 0.13 -0.04 1.69 1.90 1j3iD1 LYS 353 HD3 0.03 0.12 -0.37 -0.04 1.68 1.42 1j3iD1 LYS 353 HE2 -0.03 -0.07 0.06 -0.04 2.99 2.91 1j3iD1 LYS 353 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1j3iD1 PHE 354 H 0.04 0.24 0.15 -0.55 8.34 8.22 1j3iD1 PHE 354 HA -0.06 0.27 1.11 -0.75 4.62 5.18 1j3iD1 PHE 354 HB2 -0.04 -0.05 -0.11 -0.04 3.15 2.91 1j3iD1 PHE 354 HB3 -0.08 0.03 0.15 -0.04 3.06 3.11 1j3iD1 PHE 354 HD2 -0.02 0.03 -0.16 -0.04 7.28 7.09 1j3iD1 PHE 354 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.26 1j3iD1 PHE 354 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1j3iD1 GLY 355 H -0.25 0.56 0.27 -0.55 8.43 8.46 1j3iD1 GLY 355 HA2 -0.34 0.17 0.60 -0.51 4.01 3.93 1j3iD1 GLY 355 HA3 -0.38 0.07 0.70 -0.51 4.01 3.88 1j3iD1 TYR 356 H -0.08 0.43 0.39 -0.55 8.29 8.48 1j3iD1 TYR 356 HA -0.08 0.21 0.80 -0.75 4.56 4.74 1j3iD1 TYR 356 HB2 -0.12 -0.12 -0.03 -0.04 3.06 2.76 1j3iD1 TYR 356 HB3 -0.08 0.04 0.02 -0.04 2.98 2.92 1j3iD1 TYR 356 HD2 -0.06 -0.03 -0.09 -0.04 7.15 6.93 1j3iD1 TYR 356 HE2 -0.02 -0.01 -0.11 -0.04 6.85 6.66 1j3iD1 ILE 357 H 0.07 0.32 0.20 -0.55 8.25 8.29 1j3iD1 ILE 357 HA -0.05 0.33 1.02 -0.75 4.18 4.73 1j3iD1 ILE 357 HB -0.05 0.00 -0.11 -0.04 1.89 1.70 1j3iD1 ILE 357 HG12 -0.09 -0.02 -0.31 -0.04 1.49 1.03 1j3iD1 ILE 357 HG13 -0.08 0.03 -0.08 -0.04 1.21 1.04 1j3iD1 ILE 357 HG23 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1j3iD1 ILE 357 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1j3iD1 MET 358 H -0.09 0.60 0.36 -0.55 8.47 8.79 1j3iD1 MET 358 HA -0.16 0.18 0.84 -0.75 4.52 4.63 1j3iD1 MET 358 HB2 -0.03 -0.06 0.04 -0.04 2.15 2.06 1j3iD1 MET 358 HB3 -0.37 0.02 0.01 -0.04 2.03 1.64 1j3iD1 MET 358 HG2 -0.04 0.12 -0.16 -0.04 2.63 2.51 1j3iD1 MET 358 HG3 -0.06 -0.04 -0.28 -0.04 2.56 2.14 1j3iD1 MET 358 HE3 0.10 -0.01 -0.12 -0.04 2.10 2.03 1j3iD1 LYS 359 H -0.40 0.29 0.18 -0.55 8.42 7.93 1j3iD1 LYS 359 HA -0.23 0.25 1.06 -0.75 4.32 4.65 1j3iD1 LYS 359 HB2 -0.13 0.00 0.06 -0.04 1.87 1.76 1j3iD1 LYS 359 HB3 -0.09 0.01 -0.05 -0.04 1.79 1.62 1j3iD1 LYS 359 HG2 -0.13 0.04 -0.17 -0.04 1.46 1.16 1j3iD1 LYS 359 HG3 -0.12 -0.03 -0.30 -0.04 1.46 0.97 1j3iD1 LYS 359 HD2 -0.07 0.01 -0.08 -0.04 1.69 1.51 1j3iD1 LYS 359 HD3 -0.07 0.00 -0.10 -0.04 1.68 1.47 1j3iD1 LYS 359 HE2 -0.09 -0.02 -0.12 -0.04 2.99 2.73 1j3iD1 LYS 359 HE3 -0.07 0.01 -0.11 -0.04 2.99 2.78 1j3iD1 PHE 360 H 0.07 0.66 0.36 -0.55 8.34 8.87 1j3iD1 PHE 360 HA 0.24 0.13 0.92 -0.75 4.62 5.16 1j3iD1 PHE 360 HB2 0.20 0.01 0.16 -0.04 3.15 3.48 1j3iD1 PHE 360 HB3 0.20 0.05 -0.02 -0.04 3.06 3.25 1j3iD1 PHE 360 HD2 0.28 0.03 -0.05 -0.04 7.28 7.49 1j3iD1 PHE 360 HE2 0.21 -0.00 -0.16 -0.04 7.38 7.39 1j3iD1 PHE 360 HZ 0.15 -0.06 -0.09 -0.04 7.32 7.29 1j3iD1 ASP 361 H 0.22 0.19 0.11 -0.55 8.40 8.37 1j3iD1 ASP 361 HA -0.01 0.15 0.65 -0.75 4.63 4.66 1j3iD1 ASP 361 HB2 0.05 0.03 0.09 -0.04 2.71 2.84 1j3iD1 ASP 361 HB3 -0.20 -0.01 0.25 -0.04 2.70 2.70 1j3iD1 LEU 362 H 0.00 0.58 0.41 -0.55 8.37 8.81 1j3iD1 LEU 362 HA -0.09 0.24 0.47 -0.75 4.35 4.22 1j3iD1 LEU 362 HB2 -0.04 0.09 -0.11 -0.04 1.64 1.53 1j3iD1 LEU 362 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1j3iD1 LEU 362 HG 0.14 0.01 0.08 -0.04 1.64 1.82 1j3iD1 LEU 362 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1j3iD1 LEU 362 HD23 0.14 -0.03 -0.00 -0.04 0.89 0.96 1j3iD1 SER 363 H -0.07 0.02 -0.34 -0.55 8.46 7.52 1j3iD1 SER 363 HA -0.01 0.16 0.53 -0.75 4.49 4.42 1j3iD1 SER 363 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 1j3iD1 SER 363 HB3 -0.01 0.12 0.17 -0.04 3.93 4.16 1j3iD1 GLN 364 H -0.23 0.33 -0.21 -0.55 8.47 7.81 1j3iD1 GLN 364 HA 0.04 0.20 0.90 -0.75 4.36 4.75 1j3iD1 GLN 364 HB2 -0.17 0.03 0.09 -0.04 2.15 2.06 1j3iD1 GLN 364 HB3 0.22 -0.03 0.06 -0.04 2.02 2.23 1j3iD1 GLN 364 HG2 -0.00 -0.08 -0.10 -0.04 2.40 2.18 1j3iD1 GLN 364 HG3 0.09 -0.04 -0.00 -0.04 2.39 2.40 1j3iD1 GLN 364 HE21 0.04 0.01 -0.06 -0.04 6.97 6.91 1j3iD1 GLN 364 HE22 0.02 -0.07 -0.26 -0.04 7.69 7.35 1j3iD1 TYR 365 H -0.39 0.35 0.08 -0.55 8.29 7.78 1j3iD1 TYR 365 HA 0.16 0.14 0.37 -0.75 4.56 4.48 1j3iD1 TYR 365 HB2 0.25 0.00 0.03 -0.04 3.06 3.30 1j3iD1 TYR 365 HB3 0.22 0.19 0.01 -0.04 2.98 3.36 1j3iD1 TYR 365 HD2 -0.04 0.05 -0.45 -0.04 7.15 6.67 1j3iD1 TYR 365 HE2 0.18 -0.03 -0.04 -0.04 6.85 6.93 1j3iD1 PHE 366 H 0.32 0.77 0.16 -0.55 8.34 9.04 1j3iD1 PHE 366 HA -0.01 0.20 0.80 -0.75 4.62 4.86 1j3iD1 PHE 366 HB2 -0.03 -0.10 -0.12 -0.04 3.15 2.85 1j3iD1 PHE 366 HB3 -0.04 0.01 -0.20 -0.04 3.06 2.78 1j3iD1 PHE 366 HD2 -0.12 0.04 -0.13 -0.04 7.28 7.03 1j3iD1 PHE 366 HE2 -0.13 -0.05 -0.21 -0.04 7.38 6.95 1j3iD1 PHE 366 HZ -0.13 0.05 -0.05 -0.04 7.32 7.16 1j3iD1 PRO 367 HA -2.01 0.13 0.25 -0.51 4.44 2.30 1j3iD1 PRO 367 HB2 -1.21 -0.03 0.07 -0.04 2.28 1.06 1j3iD1 PRO 367 HB3 -0.56 0.00 -0.04 -0.04 2.02 1.39 1j3iD1 PRO 367 HG2 -0.82 0.01 -0.11 -0.04 2.03 1.07 1j3iD1 PRO 367 HG3 -0.44 0.02 -0.03 -0.04 2.03 1.54 1j3iD1 PRO 367 HD2 -0.93 0.08 0.02 -0.04 3.68 2.81 1j3iD1 PRO 367 HD3 -0.21 0.24 0.02 -0.04 3.65 3.66 1j3iD1 LEU 368 H -0.44 0.70 0.17 -0.55 8.37 8.26 1j3iD1 LEU 368 HA -0.31 0.02 0.56 -0.75 4.35 3.87 1j3iD1 LEU 368 HB2 0.06 -0.05 -0.04 -0.04 1.64 1.57 1j3iD1 LEU 368 HB3 -0.09 0.06 0.13 -0.04 1.64 1.70 1j3iD1 LEU 368 HG -0.32 0.18 -0.14 -0.04 1.64 1.32 1j3iD1 LEU 368 HD13 -0.10 -0.04 -0.08 -0.04 0.93 0.67 1j3iD1 LEU 368 HD23 -0.96 -0.00 -0.06 -0.04 0.89 -0.18 1j3iD1 LEU 369 H -0.17 0.11 0.11 -0.55 8.37 7.88 1j3iD1 LEU 369 HA 0.24 -0.03 0.31 -0.75 4.35 4.11 1j3iD1 LEU 369 HB2 -0.13 0.03 0.01 -0.04 1.64 1.51 1j3iD1 LEU 369 HB3 -0.07 -0.11 0.04 -0.04 1.64 1.46 1j3iD1 LEU 369 HG -0.33 0.02 0.10 -0.04 1.64 1.39 1j3iD1 LEU 369 HD13 -0.78 0.00 -0.03 -0.04 0.93 0.08 1j3iD1 LEU 369 HD23 -0.17 0.01 -0.01 -0.04 0.89 0.68 1j3iD1 THR 370 H 0.14 0.02 0.23 -0.55 8.28 8.11 1j3iD1 THR 370 HA 0.31 0.31 1.03 -0.75 4.39 5.28 1j3iD1 THR 370 HB 0.30 0.13 0.32 -0.04 4.32 5.03 1j3iD1 THR 370 HG23 0.37 0.06 -0.01 -0.04 1.22 1.60 1j3iD1 THR 371 H 0.03 0.01 0.01 -0.55 8.28 7.78 1j3iD1 THR 371 HA 0.05 0.17 0.60 -0.75 4.39 4.46 1j3iD1 THR 371 HB -0.12 0.12 0.14 -0.04 4.32 4.42 1j3iD1 THR 371 HG23 -0.21 -0.01 -0.16 -0.04 1.22 0.80 1j3iD1 LYS 372 H 0.08 0.34 -0.56 -0.55 8.42 7.72 1j3iD1 LYS 372 HA 0.05 0.32 0.18 -0.75 4.32 4.11 1j3iD1 LYS 372 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.82 1j3iD1 LYS 372 HB3 -0.01 0.08 -0.31 -0.04 1.79 1.51 1j3iD1 LYS 372 HG2 -0.08 -0.12 -0.28 -0.04 1.46 0.94 1j3iD1 LYS 372 HG3 -0.10 0.15 -0.40 -0.04 1.46 1.07 1j3iD1 LYS 372 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.58 1j3iD1 LYS 372 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.49 1j3iD1 LYS 372 HE2 -0.19 -0.07 -0.08 -0.04 2.99 2.60 1j3iD1 LYS 372 HE3 -0.17 0.02 -0.02 -0.04 2.99 2.77 1j3iD1 LYS 373 H -0.07 0.03 -0.12 -0.55 8.42 7.70 1j3iD1 LYS 373 HA -0.32 0.19 0.67 -0.75 4.32 4.11 1j3iD1 LYS 373 HB2 -0.29 0.13 -0.01 -0.04 1.87 1.66 1j3iD1 LYS 373 HB3 -0.29 -0.13 0.07 -0.04 1.79 1.40 1j3iD1 LYS 373 HG2 -0.71 -0.01 -0.22 -0.04 1.46 0.48 1j3iD1 LYS 373 HG3 -1.10 0.08 -0.02 -0.04 1.46 0.38 1j3iD1 LYS 373 HD2 -0.19 -0.01 -0.01 -0.04 1.69 1.43 1j3iD1 LYS 373 HD3 -0.48 -0.07 -0.07 -0.04 1.68 1.02 1j3iD1 LYS 373 HE2 -0.53 -0.03 -0.07 -0.04 2.99 2.31 1j3iD1 LYS 373 HE3 -0.12 0.06 -0.03 -0.04 2.99 2.86 1j3iD1 LEU 374 H -0.03 0.32 0.16 -0.55 8.37 8.28 1j3iD1 LEU 374 HA -0.17 0.11 0.85 -0.75 4.35 4.38 1j3iD1 LEU 374 HB2 -0.11 0.06 0.00 -0.04 1.64 1.54 1j3iD1 LEU 374 HB3 -0.16 -0.02 -0.06 -0.04 1.64 1.36 1j3iD1 LEU 374 HG -0.15 0.11 -0.42 -0.04 1.64 1.14 1j3iD1 LEU 374 HD13 -0.27 -0.01 -0.08 -0.04 0.93 0.54 1j3iD1 LEU 374 HD23 -0.61 0.03 -0.05 -0.04 0.89 0.21 1j3iD1 PHE 375 H 0.27 0.17 0.17 -0.55 8.34 8.40 1j3iD1 PHE 375 HA 0.04 0.21 0.84 -0.75 4.62 4.96 1j3iD1 PHE 375 HB2 0.09 -0.01 0.10 -0.04 3.15 3.29 1j3iD1 PHE 375 HB3 0.02 -0.12 0.05 -0.04 3.06 2.97 1j3iD1 PHE 375 HD2 0.04 0.00 0.02 -0.04 7.28 7.31 1j3iD1 PHE 375 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 1j3iD1 PHE 375 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 1j3iD1 LEU 376 H 0.14 0.17 0.17 -0.55 8.37 8.30 1j3iD1 LEU 376 HA 0.08 0.21 1.14 -0.75 4.35 5.02 1j3iD1 LEU 376 HB2 -0.03 0.07 -0.01 -0.04 1.64 1.64 1j3iD1 LEU 376 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.57 1j3iD1 LEU 376 HG 0.01 0.01 -0.42 -0.04 1.64 1.21 1j3iD1 LEU 376 HD13 0.01 0.03 -0.12 -0.04 0.93 0.81 1j3iD1 LEU 376 HD23 0.11 0.06 -0.11 -0.04 0.89 0.91 1j3iD1 ARG 377 H -0.02 0.13 0.11 -0.55 8.46 8.12 1j3iD1 ARG 377 HA -0.11 0.14 0.42 -0.75 4.34 4.04 1j3iD1 ARG 377 HB2 -0.08 0.05 0.16 -0.04 1.90 1.98 1j3iD1 ARG 377 HB3 -0.11 -0.02 0.12 -0.04 1.80 1.75 1j3iD1 ARG 377 HG2 -0.09 -0.03 -0.09 -0.04 1.67 1.42 1j3iD1 ARG 377 HG3 -0.07 0.03 0.07 -0.04 1.67 1.66 1j3iD1 ARG 377 HD2 -0.07 0.04 0.01 -0.04 3.22 3.16 1j3iD1 ARG 377 HD3 -0.08 0.01 0.03 -0.04 3.22 3.13 1j3iD1 GLY 378 H -0.09 0.09 -0.18 -0.55 8.43 7.71 1j3iD1 GLY 378 HA2 -0.15 0.11 0.36 -0.51 4.01 3.83 1j3iD1 GLY 378 HA3 -0.15 0.04 0.26 -0.51 4.01 3.66 1j3iD1 ILE 379 H -0.11 0.14 -0.19 -0.55 8.25 7.54 1j3iD1 ILE 379 HA -0.17 0.03 0.41 -0.75 4.18 3.70 1j3iD1 ILE 379 HB -0.07 0.01 0.05 -0.04 1.89 1.84 1j3iD1 ILE 379 HG12 0.08 0.05 0.04 -0.04 1.49 1.62 1j3iD1 ILE 379 HG13 -0.05 0.08 0.11 -0.04 1.21 1.30 1j3iD1 ILE 379 HG23 -0.10 -0.00 0.03 -0.04 0.93 0.82 1j3iD1 ILE 379 HD13 -0.07 0.01 -0.30 -0.04 0.88 0.47 1j3iD1 ILE 380 H -0.18 0.50 -0.27 -0.55 8.25 7.75 1j3iD1 ILE 380 HA -0.31 0.07 0.42 -0.75 4.18 3.60 1j3iD1 ILE 380 HB -0.31 0.09 0.14 -0.04 1.89 1.76 1j3iD1 ILE 380 HG12 -0.50 -0.02 -0.05 -0.04 1.49 0.88 1j3iD1 ILE 380 HG13 -0.26 0.14 0.04 -0.04 1.21 1.09 1j3iD1 ILE 380 HG23 -0.92 0.00 -0.15 -0.04 0.93 -0.18 1j3iD1 ILE 380 HD13 -0.47 -0.01 -0.10 -0.04 0.88 0.26 1j3iD1 GLU 381 H -0.17 0.59 -0.01 -0.55 8.60 8.46 1j3iD1 GLU 381 HA -0.08 0.03 0.38 -0.75 4.29 3.86 1j3iD1 GLU 381 HB2 -0.16 0.07 0.15 -0.04 2.09 2.11 1j3iD1 GLU 381 HB3 -0.14 -0.03 0.00 -0.04 1.99 1.78 1j3iD1 GLU 381 HG2 -0.11 0.10 0.10 -0.04 2.34 2.39 1j3iD1 GLU 381 HG3 -0.10 0.02 -0.00 -0.04 2.34 2.22 1j3iD1 GLU 382 H -0.20 0.48 -0.29 -0.55 8.60 8.05 1j3iD1 GLU 382 HA -0.21 -0.01 0.34 -0.75 4.29 3.66 1j3iD1 GLU 382 HB2 -0.18 -0.05 0.06 -0.04 2.09 1.88 1j3iD1 GLU 382 HB3 -0.26 0.17 0.12 -0.04 1.99 1.98 1j3iD1 GLU 382 HG2 -1.19 0.02 -0.26 -0.04 2.34 0.87 1j3iD1 GLU 382 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 1j3iD1 LEU 383 H -0.24 0.43 -0.29 -0.55 8.37 7.72 1j3iD1 LEU 383 HA -0.27 -0.03 0.36 -0.75 4.35 3.66 1j3iD1 LEU 383 HB2 -0.18 0.14 0.22 -0.04 1.64 1.77 1j3iD1 LEU 383 HB3 -0.08 0.10 0.04 -0.04 1.64 1.65 1j3iD1 LEU 383 HG 0.08 0.00 -0.03 -0.04 1.64 1.64 1j3iD1 LEU 383 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.64 1j3iD1 LEU 383 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 1j3iD1 LEU 384 H -0.04 0.56 -0.14 -0.55 8.37 8.20 1j3iD1 LEU 384 HA 0.16 0.08 0.39 -0.75 4.35 4.23 1j3iD1 LEU 384 HB2 0.06 0.02 0.10 -0.04 1.64 1.78 1j3iD1 LEU 384 HB3 0.13 0.04 -0.00 -0.04 1.64 1.77 1j3iD1 LEU 384 HG -0.03 0.21 -0.08 -0.04 1.64 1.70 1j3iD1 LEU 384 HD13 0.11 -0.01 -0.24 -0.04 0.93 0.75 1j3iD1 LEU 384 HD23 0.27 0.04 -0.19 -0.04 0.89 0.97 1j3iD1 TRP 385 H 0.17 0.55 -0.24 -0.55 7.97 7.90 1j3iD1 TRP 385 HA -0.01 0.00 0.37 -0.75 4.62 4.23 1j3iD1 TRP 385 HB2 -0.10 0.02 0.05 -0.04 3.23 3.16 1j3iD1 TRP 385 HB3 -0.23 0.17 0.18 -0.04 3.23 3.31 1j3iD1 TRP 385 HD1 -0.04 0.02 -0.02 -0.04 7.22 7.14 1j3iD1 TRP 385 HE1 -0.10 0.12 -0.11 -0.04 10.20 10.07 1j3iD1 TRP 385 HE3 -0.43 0.17 -0.02 -0.04 7.59 7.27 1j3iD1 TRP 385 HZ2 -0.31 -0.07 -0.65 -0.04 7.44 6.36 1j3iD1 TRP 385 HZ3 -0.66 -0.04 -0.08 -0.04 7.13 6.32 1j3iD1 TRP 385 HH2 -1.37 -0.01 -0.13 -0.04 7.19 5.65 1j3iD1 PHE 386 H 0.07 0.56 -0.18 -0.55 8.34 8.24 1j3iD1 PHE 386 HA -0.48 -0.08 0.37 -0.75 4.62 3.68 1j3iD1 PHE 386 HB2 -0.17 0.22 0.15 -0.04 3.15 3.30 1j3iD1 PHE 386 HB3 -0.81 -0.04 -0.12 -0.04 3.06 2.05 1j3iD1 PHE 386 HD2 -0.52 0.01 -0.05 -0.04 7.28 6.68 1j3iD1 PHE 386 HE2 -0.09 -0.03 -0.06 -0.04 7.38 7.16 1j3iD1 PHE 386 HZ 0.13 -0.04 -0.05 -0.04 7.32 7.31 1j3iD1 ILE 387 H 0.25 0.59 -0.11 -0.55 8.25 8.43 1j3iD1 ILE 387 HA 0.37 -0.01 0.40 -0.75 4.18 4.19 1j3iD1 ILE 387 HB 0.24 0.10 0.11 -0.04 1.89 2.31 1j3iD1 ILE 387 HG12 0.47 -0.07 -0.02 -0.04 1.49 1.82 1j3iD1 ILE 387 HG13 0.45 -0.01 0.04 -0.04 1.21 1.65 1j3iD1 ILE 387 HG23 0.23 0.02 -0.17 -0.04 0.93 0.97 1j3iD1 ILE 387 HD13 0.35 0.00 -0.09 -0.04 0.88 1.10 1j3iD1 ARG 388 H 0.12 0.38 -0.34 -0.55 8.46 8.07 1j3iD1 ARG 388 HA 0.10 0.08 0.52 -0.75 4.34 4.28 1j3iD1 ARG 388 HB2 0.08 0.00 0.10 -0.04 1.90 2.04 1j3iD1 ARG 388 HB3 0.09 -0.07 0.10 -0.04 1.80 1.88 1j3iD1 ARG 388 HG2 0.11 0.02 0.03 -0.04 1.67 1.78 1j3iD1 ARG 388 HG3 0.14 0.24 0.04 -0.04 1.67 2.04 1j3iD1 ARG 388 HD2 0.10 -0.04 0.01 -0.04 3.22 3.26 1j3iD1 ARG 388 HD3 0.11 0.01 -0.01 -0.04 3.22 3.28 1j3iD1 GLY 389 H 0.01 0.40 -0.55 -0.55 8.43 7.75 1j3iD1 GLY 389 HA2 -0.04 0.13 0.23 -0.51 4.01 3.81 1j3iD1 GLY 389 HA3 0.05 0.07 0.42 -0.51 4.01 4.04 1j3iD1 GLU 390 H -0.27 0.36 -0.10 -0.55 8.60 8.05 1j3iD1 GLU 390 HA -0.12 0.17 0.50 -0.75 4.29 4.09 1j3iD1 GLU 390 HB2 -0.92 0.07 0.04 -0.04 2.09 1.23 1j3iD1 GLU 390 HB3 -0.17 -0.24 0.05 -0.04 1.99 1.58 1j3iD1 GLU 390 HG2 0.04 0.06 -0.02 -0.04 2.34 2.37 1j3iD1 GLU 390 HG3 0.01 0.09 -0.05 -0.04 2.34 2.35 1j3iD1 THR 391 H -0.11 0.12 0.23 -0.55 8.28 7.97 1j3iD1 THR 391 HA -0.50 0.15 0.74 -0.75 4.39 4.02 1j3iD1 THR 391 HB -0.18 0.03 0.17 -0.04 4.32 4.31 1j3iD1 THR 391 HG23 -0.15 0.01 -0.21 -0.04 1.22 0.83 1j3iD1 ASN 392 H 0.08 0.07 0.14 -0.55 8.53 8.27 1j3iD1 ASN 392 HA 0.04 0.19 0.83 -0.75 4.76 5.07 1j3iD1 ASN 392 HB2 -0.04 0.16 0.17 -0.04 2.88 3.13 1j3iD1 ASN 392 HB3 0.16 -0.00 0.24 -0.04 2.79 3.14 1j3iD1 ASN 392 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.97 1j3iD1 ASN 392 HD22 -0.13 0.13 -0.00 -0.04 7.74 7.69 1j3iD1 GLY 393 H 0.09 0.86 0.46 -0.55 8.43 9.30 1j3iD1 GLY 393 HA2 -0.08 0.01 0.37 -0.51 4.01 3.80 1j3iD1 GLY 393 HA3 0.02 0.10 0.37 -0.51 4.01 3.99 1j3iD1 ASN 394 H 0.02 0.18 -0.18 -0.55 8.53 8.00 1j3iD1 ASN 394 HA -0.02 0.04 0.38 -0.75 4.76 4.41 1j3iD1 ASN 394 HB2 0.04 0.02 -0.02 -0.04 2.88 2.89 1j3iD1 ASN 394 HB3 0.03 0.05 -0.01 -0.04 2.79 2.81 1j3iD1 ASN 394 HD21 0.07 0.10 -0.02 -0.04 7.03 7.13 1j3iD1 ASN 394 HD22 0.08 0.00 -0.02 -0.04 7.74 7.76 1j3iD1 THR 395 H 0.04 0.27 -0.33 -0.55 8.28 7.71 1j3iD1 THR 395 HA 0.01 0.08 0.35 -0.75 4.39 4.06 1j3iD1 THR 395 HB 0.05 0.06 0.06 -0.04 4.32 4.44 1j3iD1 THR 395 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 1j3iD1 LEU 396 H -0.36 0.24 -0.23 -0.55 8.37 7.48 1j3iD1 LEU 396 HA -0.30 0.08 0.46 -0.75 4.35 3.84 1j3iD1 LEU 396 HB2 -0.46 0.07 0.13 -0.04 1.64 1.33 1j3iD1 LEU 396 HB3 -0.38 -0.02 0.04 -0.04 1.64 1.23 1j3iD1 LEU 396 HG -1.82 0.04 -0.03 -0.04 1.64 -0.21 1j3iD1 LEU 396 HD13 -1.28 -0.03 -0.06 -0.04 0.93 -0.47 1j3iD1 LEU 396 HD23 -0.63 0.01 -0.16 -0.04 0.89 0.07 1j3iD1 LEU 397 H -0.15 0.44 -0.02 -0.55 8.37 8.10 1j3iD1 LEU 397 HA -0.09 0.00 0.32 -0.75 4.35 3.83 1j3iD1 LEU 397 HB2 -0.05 0.07 0.13 -0.04 1.64 1.75 1j3iD1 LEU 397 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.55 1j3iD1 LEU 397 HG -0.06 0.14 -0.05 -0.04 1.64 1.63 1j3iD1 LEU 397 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 1j3iD1 LEU 397 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1j3iD1 ASN 398 H -0.06 0.59 -0.26 -0.55 8.53 8.25 1j3iD1 ASN 398 HA -0.03 0.04 0.43 -0.75 4.76 4.45 1j3iD1 ASN 398 HB2 -0.02 0.11 0.06 -0.04 2.88 2.99 1j3iD1 ASN 398 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.80 1j3iD1 ASN 398 HD21 0.02 -0.07 -0.06 -0.04 7.03 6.89 1j3iD1 ASN 398 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.66 1j3iD1 LYS 399 H -0.09 0.41 -0.53 -0.55 8.42 7.67 1j3iD1 LYS 399 HA -0.05 0.16 0.76 -0.75 4.32 4.44 1j3iD1 LYS 399 HB2 -0.11 0.03 0.07 -0.04 1.87 1.83 1j3iD1 LYS 399 HB3 -0.07 -0.07 0.15 -0.04 1.79 1.75 1j3iD1 LYS 399 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1j3iD1 LYS 399 HG3 -0.05 0.10 -0.08 -0.04 1.46 1.39 1j3iD1 LYS 399 HD2 -0.10 -0.01 -0.02 -0.04 1.69 1.53 1j3iD1 LYS 399 HD3 -0.06 -0.08 0.01 -0.04 1.68 1.51 1j3iD1 LYS 399 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1j3iD1 LYS 399 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1j3iD1 ASN 400 H -0.07 0.43 -0.35 -0.55 8.53 7.99 1j3iD1 ASN 400 HA -0.07 0.07 0.29 -0.75 4.76 4.31 1j3iD1 ASN 400 HB2 -0.07 0.13 -0.29 -0.04 2.88 2.61 1j3iD1 ASN 400 HB3 -0.07 -0.09 0.22 -0.04 2.79 2.80 1j3iD1 ASN 400 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 1j3iD1 ASN 400 HD22 -0.04 0.02 -0.18 -0.04 7.74 7.50 1j3iD1 VAL 401 H -0.12 0.58 -0.17 -0.55 8.24 7.98 1j3iD1 VAL 401 HA -0.13 0.07 0.71 -0.75 4.13 4.03 1j3iD1 VAL 401 HB -0.21 0.03 0.10 -0.04 2.12 2.00 1j3iD1 VAL 401 HG13 -0.19 -0.07 -0.07 -0.04 0.97 0.60 1j3iD1 VAL 401 HG23 -0.14 0.04 -0.15 -0.04 0.95 0.65 1j3iD1 ARG 402 H -0.11 0.24 -0.03 -0.55 8.46 8.01 1j3iD1 ARG 402 HA -0.09 0.17 0.84 -0.75 4.34 4.51 1j3iD1 ARG 402 HB2 -0.07 0.06 0.04 -0.04 1.90 1.89 1j3iD1 ARG 402 HB3 -0.06 -0.03 0.13 -0.04 1.80 1.79 1j3iD1 ARG 402 HG2 -0.06 0.04 -0.23 -0.04 1.67 1.38 1j3iD1 ARG 402 HG3 -0.08 -0.03 -0.46 -0.04 1.67 1.06 1j3iD1 ARG 402 HD2 -0.05 0.03 -0.06 -0.04 3.22 3.10 1j3iD1 ARG 402 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1j3iD1 ILE 403 H -0.13 0.16 -0.28 -0.55 8.25 7.45 1j3iD1 ILE 403 HA -0.21 0.11 0.35 -0.75 4.18 3.68 1j3iD1 ILE 403 HB -0.09 0.00 -0.00 -0.04 1.89 1.76 1j3iD1 ILE 403 HG12 -0.28 0.05 -0.03 -0.04 1.49 1.19 1j3iD1 ILE 403 HG13 -0.19 -0.11 -0.03 -0.04 1.21 0.84 1j3iD1 ILE 403 HG23 -0.46 0.02 -0.14 -0.04 0.93 0.31 1j3iD1 ILE 403 HD13 -0.21 0.01 -0.17 -0.04 0.88 0.47 1j3iD1 TRP 404 H 0.08 0.11 -0.22 -0.55 7.97 7.39 1j3iD1 TRP 404 HA -0.09 0.23 0.75 -0.75 4.62 4.75 1j3iD1 TRP 404 HB2 -0.22 0.01 -0.02 -0.04 3.23 2.96 1j3iD1 TRP 404 HB3 -0.03 0.03 0.04 -0.04 3.23 3.23 1j3iD1 TRP 404 HD1 -0.34 -0.05 -0.09 -0.04 7.22 6.69 1j3iD1 TRP 404 HE1 0.21 0.02 -0.08 -0.04 10.20 10.31 1j3iD1 TRP 404 HE3 0.05 -0.01 -0.02 -0.04 7.59 7.56 1j3iD1 TRP 404 HZ2 0.67 -0.02 -0.04 -0.04 7.44 8.01 1j3iD1 TRP 404 HZ3 0.08 0.09 -0.03 -0.04 7.13 7.23 1j3iD1 TRP 404 HH2 0.33 0.01 -0.02 -0.04 7.19 7.46 1j3iD1 GLU 405 H -0.02 0.21 -0.41 -0.55 8.60 7.83 1j3iD1 GLU 405 HA 0.01 0.06 0.32 -0.75 4.29 3.91 1j3iD1 GLU 405 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.07 1j3iD1 GLU 405 HB3 -0.04 0.09 0.09 -0.04 1.99 2.08 1j3iD1 GLU 405 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.08 1j3iD1 GLU 405 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1j3iD1 ALA 406 H -0.08 0.21 -0.14 -0.55 8.40 7.83 1j3iD1 ALA 406 HA -0.04 0.05 0.40 -0.75 4.34 3.99 1j3iD1 ALA 406 HB3 -0.08 0.03 0.04 -0.04 1.41 1.35 1j3iD1 ASN 407 H -0.20 0.12 -0.45 -0.55 8.53 7.46 1j3iD1 ASN 407 HA -1.65 0.14 0.49 -0.75 4.76 2.99 1j3iD1 ASN 407 HB2 0.08 0.05 0.02 -0.04 2.88 2.99 1j3iD1 ASN 407 HB3 -0.25 0.05 0.04 -0.04 2.79 2.59 1j3iD1 ASN 407 HD21 -0.43 -0.01 -0.02 -0.04 7.03 6.52 1j3iD1 ASN 407 HD22 -0.39 -0.04 0.01 -0.04 7.74 7.28 1j3iD1 GLY 408 H -0.05 0.40 -0.43 -0.55 8.43 7.81 1j3iD1 GLY 408 HA2 0.06 0.29 0.86 -0.51 4.01 4.71 1j3iD1 GLY 408 HA3 0.05 -0.11 0.32 -0.51 4.01 3.75 1j3iD1 THR 409 H 0.05 0.28 -0.12 -0.55 8.28 7.94 1j3iD1 THR 409 HA 0.05 0.11 0.58 -0.75 4.39 4.37 1j3iD1 THR 409 HB 0.06 -0.07 0.16 -0.04 4.32 4.42 1j3iD1 THR 409 HG23 0.03 0.06 0.07 -0.04 1.22 1.34 1j3iD1 ARG 410 H 0.05 0.15 0.20 -0.55 8.46 8.31 1j3iD1 ARG 410 HA 0.05 0.18 0.37 -0.75 4.34 4.19 1j3iD1 ARG 410 HB2 0.04 0.02 0.18 -0.04 1.90 2.10 1j3iD1 ARG 410 HB3 0.04 -0.07 0.17 -0.04 1.80 1.90 1j3iD1 ARG 410 HG2 0.04 0.01 0.01 -0.04 1.67 1.69 1j3iD1 ARG 410 HG3 0.04 0.01 -0.18 -0.04 1.67 1.50 1j3iD1 ARG 410 HD2 0.04 -0.03 0.07 -0.04 3.22 3.26 1j3iD1 ARG 410 HD3 0.04 0.04 0.03 -0.04 3.22 3.29 1j3iD1 GLU 411 H 0.06 0.03 -0.14 -0.55 8.60 8.00 1j3iD1 GLU 411 HA 0.03 0.11 0.37 -0.75 4.29 4.05 1j3iD1 GLU 411 HB2 0.07 -0.06 0.06 -0.04 2.09 2.12 1j3iD1 GLU 411 HB3 0.04 0.08 -0.03 -0.04 1.99 2.04 1j3iD1 GLU 411 HG2 0.03 0.05 0.02 -0.04 2.34 2.41 1j3iD1 GLU 411 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 1j3iD1 PHE 412 H 0.19 0.00 -0.19 -0.55 8.34 7.79 1j3iD1 PHE 412 HA -0.01 0.05 0.40 -0.75 4.62 4.30 1j3iD1 PHE 412 HB2 0.01 -0.01 0.16 -0.04 3.15 3.27 1j3iD1 PHE 412 HB3 0.01 0.01 -0.03 -0.04 3.06 3.02 1j3iD1 PHE 412 HD2 0.01 0.01 -0.16 -0.04 7.28 7.10 1j3iD1 PHE 412 HE2 0.01 0.21 -0.01 -0.04 7.38 7.56 1j3iD1 PHE 412 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.24 1j3iD1 LEU 413 H 0.15 0.58 -0.26 -0.55 8.37 8.29 1j3iD1 LEU 413 HA 0.05 0.13 0.35 -0.75 4.35 4.13 1j3iD1 LEU 413 HB2 0.02 0.02 0.01 -0.04 1.64 1.66 1j3iD1 LEU 413 HB3 -0.01 0.09 -0.04 -0.04 1.64 1.64 1j3iD1 LEU 413 HG 0.14 0.05 -0.19 -0.04 1.64 1.60 1j3iD1 LEU 413 HD13 0.05 -0.06 -0.25 -0.04 0.93 0.63 1j3iD1 LEU 413 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.93 1j3iD1 ASP 414 H -0.04 0.54 -0.14 -0.55 8.40 8.22 1j3iD1 ASP 414 HA -0.38 -0.05 0.28 -0.75 4.63 3.73 1j3iD1 ASP 414 HB2 0.01 0.05 0.18 -0.04 2.71 2.91 1j3iD1 ASP 414 HB3 0.09 -0.05 -0.02 -0.04 2.70 2.68 1j3iD1 ASN 415 H -0.14 0.64 -0.18 -0.55 8.53 8.30 1j3iD1 ASN 415 HA -0.12 -0.02 0.40 -0.75 4.76 4.27 1j3iD1 ASN 415 HB2 -0.13 -0.07 0.11 -0.04 2.88 2.75 1j3iD1 ASN 415 HB3 -0.34 0.16 0.14 -0.04 2.79 2.71 1j3iD1 ASN 415 HD21 -0.21 -0.06 -0.04 -0.04 7.03 6.67 1j3iD1 ASN 415 HD22 -0.50 0.07 -0.09 -0.04 7.74 7.19 1j3iD1 ARG 416 H -0.27 0.31 -0.54 -0.55 8.46 7.40 1j3iD1 ARG 416 HA -0.21 0.04 0.63 -0.75 4.34 4.05 1j3iD1 ARG 416 HB2 -0.16 0.03 0.17 -0.04 1.90 1.90 1j3iD1 ARG 416 HB3 -0.13 0.03 0.09 -0.04 1.80 1.76 1j3iD1 ARG 416 HG2 -0.51 -0.11 0.03 -0.04 1.67 1.04 1j3iD1 ARG 416 HG3 -0.02 0.19 0.14 -0.04 1.67 1.94 1j3iD1 ARG 416 HD2 -0.13 -0.06 0.11 -0.04 3.22 3.11 1j3iD1 ARG 416 HD3 -0.11 -0.16 0.06 -0.04 3.22 2.97 1j3iD1 LYS 417 H -0.42 0.47 -0.49 -0.55 8.42 7.43 1j3iD1 LYS 417 HA -1.15 0.01 0.35 -0.75 4.32 2.78 1j3iD1 LYS 417 HB2 -0.15 0.29 -0.19 -0.04 1.87 1.77 1j3iD1 LYS 417 HB3 -0.11 -0.10 0.30 -0.04 1.79 1.83 1j3iD1 LYS 417 HG2 0.04 -0.07 0.02 -0.04 1.46 1.41 1j3iD1 LYS 417 HG3 0.04 -0.04 0.06 -0.04 1.46 1.48 1j3iD1 LYS 417 HD2 -0.13 0.13 -0.24 -0.04 1.69 1.41 1j3iD1 LYS 417 HD3 -0.06 0.00 -0.13 -0.04 1.68 1.45 1j3iD1 LYS 417 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1j3iD1 LYS 417 HE3 0.05 -0.07 0.00 -0.04 2.99 2.93 1j3iD1 LEU 418 H -0.42 0.71 -0.18 -0.55 8.37 7.93 1j3iD1 LEU 418 HA -0.11 0.13 0.71 -0.75 4.35 4.33 1j3iD1 LEU 418 HB2 -0.10 -0.02 0.06 -0.04 1.64 1.54 1j3iD1 LEU 418 HB3 -0.05 -0.10 0.07 -0.04 1.64 1.52 1j3iD1 LEU 418 HG -0.13 0.15 -0.32 -0.04 1.64 1.30 1j3iD1 LEU 418 HD13 -0.04 0.03 -0.23 -0.04 0.93 0.65 1j3iD1 LEU 418 HD23 -0.07 0.05 -0.04 -0.04 0.89 0.79 1j3iD1 PHE 419 H -0.39 0.29 -0.49 -0.55 8.34 7.20 1j3iD1 PHE 419 HA -0.09 0.05 0.33 -0.75 4.62 4.15 1j3iD1 PHE 419 HB2 -0.22 0.01 -0.00 -0.04 3.15 2.90 1j3iD1 PHE 419 HB3 -0.25 -0.02 0.03 -0.04 3.06 2.78 1j3iD1 PHE 419 HD2 -0.03 0.00 0.01 -0.04 7.28 7.23 1j3iD1 PHE 419 HE2 -0.02 0.00 0.03 -0.04 7.38 7.35 1j3iD1 PHE 419 HZ -0.02 0.01 0.04 -0.04 7.32 7.31 1j3iD1 HIS 420 H 0.13 0.11 -0.32 -0.55 8.41 7.79 1j3iD1 HIS 420 HA 0.09 0.18 0.74 -0.75 4.63 4.88 1j3iD1 HIS 420 HB2 0.07 0.03 0.05 -0.04 3.26 3.37 1j3iD1 HIS 420 HB3 0.06 -0.01 0.16 -0.04 3.20 3.36 1j3iD1 HIS 420 HD2 0.13 0.03 -0.03 -0.04 6.97 7.06 1j3iD1 HIS 420 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 1j3iD1 ARG 421 H 0.04 0.45 -0.46 -0.55 8.46 7.93 1j3iD1 ARG 421 HA 0.08 0.06 0.82 -0.75 4.34 4.55 1j3iD1 ARG 421 HB2 0.03 -0.03 -0.04 -0.04 1.90 1.81 1j3iD1 ARG 421 HB3 0.01 0.16 0.06 -0.04 1.80 2.00 1j3iD1 ARG 421 HG2 0.01 0.07 0.00 -0.04 1.67 1.71 1j3iD1 ARG 421 HG3 0.04 0.11 -0.12 -0.04 1.67 1.66 1j3iD1 ARG 421 HD2 0.04 -0.04 0.08 -0.04 3.22 3.25 1j3iD1 ARG 421 HD3 0.08 -0.16 0.16 -0.04 3.22 3.25 1j3iD1 GLU 422 H 0.07 0.06 0.16 -0.55 8.60 8.34 1j3iD1 GLU 422 HA 0.06 0.08 0.47 -0.75 4.29 4.15 1j3iD1 GLU 422 HB2 0.10 0.02 0.11 -0.04 2.09 2.28 1j3iD1 GLU 422 HB3 0.08 -0.09 0.10 -0.04 1.99 2.04 1j3iD1 GLU 422 HG2 0.08 0.20 -0.00 -0.04 2.34 2.57 1j3iD1 GLU 422 HG3 0.08 -0.02 0.09 -0.04 2.34 2.45 1j3iD1 VAL 423 H 0.05 0.07 0.17 -0.55 8.24 7.99 1j3iD1 VAL 423 HA 0.05 0.19 0.40 -0.75 4.13 4.01 1j3iD1 VAL 423 HB 0.04 -0.04 0.14 -0.04 2.12 2.23 1j3iD1 VAL 423 HG13 0.04 0.02 0.00 -0.04 0.97 0.99 1j3iD1 VAL 423 HG23 0.04 -0.01 0.11 -0.04 0.95 1.05 1j3iD1 ASN 424 H 0.05 0.66 0.32 -0.55 8.53 9.01 1j3iD1 ASN 424 HA 0.04 0.00 0.36 -0.75 4.76 4.42 1j3iD1 ASN 424 HB2 0.03 0.28 0.02 -0.04 2.88 3.16 1j3iD1 ASN 424 HB3 0.02 -0.33 0.19 -0.04 2.79 2.63 1j3iD1 ASN 424 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 1j3iD1 ASN 424 HD22 0.02 0.03 -0.15 -0.04 7.74 7.60 1j3iD1 ASP 425 H 0.03 0.71 -0.36 -0.55 8.40 8.23 1j3iD1 ASP 425 HA -0.01 -0.01 0.81 -0.75 4.63 4.68 1j3iD1 ASP 425 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 1j3iD1 ASP 425 HB3 0.04 0.18 0.25 -0.04 2.70 3.12 1j3iD1 LEU 426 H -0.01 0.42 0.14 -0.55 8.37 8.37 1j3iD1 LEU 426 HA -0.01 0.15 0.47 -0.75 4.35 4.21 1j3iD1 LEU 426 HB2 -0.16 0.07 0.13 -0.04 1.64 1.65 1j3iD1 LEU 426 HB3 -0.11 -0.07 0.12 -0.04 1.64 1.54 1j3iD1 LEU 426 HG 0.05 -0.02 -0.11 -0.04 1.64 1.52 1j3iD1 LEU 426 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1j3iD1 LEU 426 HD23 0.21 0.03 -0.16 -0.04 0.89 0.93 1j3iD1 GLY 427 H -0.19 -0.07 -0.32 -0.55 8.43 7.30 1j3iD1 GLY 427 HA2 -0.96 0.03 0.24 -0.51 4.01 2.82 1j3iD1 GLY 427 HA3 -0.46 0.44 0.72 -0.51 4.01 4.20 1j3iD1 PRO 428 HA -0.71 0.05 0.43 -0.51 4.44 3.71 1j3iD1 PRO 428 HB2 -0.25 0.00 0.11 -0.04 2.28 2.11 1j3iD1 PRO 428 HB3 -1.00 0.00 0.01 -0.04 2.02 0.98 1j3iD1 PRO 428 HG2 -0.36 0.08 0.00 -0.04 2.03 1.72 1j3iD1 PRO 428 HG3 -0.41 0.02 0.04 -0.04 2.03 1.65 1j3iD1 PRO 428 HD2 -0.48 0.24 -0.40 -0.04 3.68 3.00 1j3iD1 PRO 428 HD3 -0.93 0.12 0.05 -0.04 3.65 2.85 1j3iD1 ILE 429 H -0.38 0.49 0.01 -0.55 8.25 7.81 1j3iD1 ILE 429 HA -0.31 0.22 0.52 -0.75 4.18 3.86 1j3iD1 ILE 429 HB -0.31 -0.22 0.17 -0.04 1.89 1.48 1j3iD1 ILE 429 HG12 -0.40 0.24 -0.02 -0.04 1.49 1.26 1j3iD1 ILE 429 HG13 -0.49 -0.10 -0.11 -0.04 1.21 0.46 1j3iD1 ILE 429 HG23 -0.15 0.07 -0.07 -0.04 0.93 0.74 1j3iD1 ILE 429 HD13 -0.80 -0.02 -0.02 -0.04 0.88 0.00 1j3iD1 TYR 430 H -0.58 0.14 0.11 -0.55 8.29 7.40 1j3iD1 TYR 430 HA -0.53 0.08 0.35 -0.75 4.56 3.71 1j3iD1 TYR 430 HB2 -1.44 -0.07 0.11 -0.04 3.06 1.63 1j3iD1 TYR 430 HB3 -2.12 0.07 -0.05 -0.04 2.98 0.84 1j3iD1 TYR 430 HD2 -0.09 0.02 0.02 -0.04 7.15 7.07 1j3iD1 TYR 430 HE2 0.44 0.16 0.03 -0.04 6.85 7.45 1j3iD1 GLY 431 H -0.63 0.11 -0.09 -0.55 8.43 7.27 1j3iD1 GLY 431 HA2 -0.34 0.19 0.47 -0.51 4.01 3.82 1j3iD1 GLY 431 HA3 -0.39 0.15 0.24 -0.51 4.01 3.50 1j3iD1 PHE 432 H -0.12 0.16 -0.34 -0.55 8.34 7.49 1j3iD1 PHE 432 HA 0.00 0.13 0.33 -0.75 4.62 4.33 1j3iD1 PHE 432 HB2 -0.18 -0.04 -0.05 -0.04 3.15 2.84 1j3iD1 PHE 432 HB3 -0.21 0.10 -0.16 -0.04 3.06 2.75 1j3iD1 PHE 432 HD2 -0.24 0.04 -0.20 -0.04 7.28 6.85 1j3iD1 PHE 432 HE2 -1.23 0.05 -0.15 -0.04 7.38 6.00 1j3iD1 PHE 432 HZ -0.29 0.02 -0.49 -0.04 7.32 6.52 1j3iD1 GLN 433 H -0.02 0.44 -0.24 -0.55 8.47 8.10 1j3iD1 GLN 433 HA 0.04 -0.01 0.41 -0.75 4.36 4.05 1j3iD1 GLN 433 HB2 0.12 0.00 0.07 -0.04 2.15 2.30 1j3iD1 GLN 433 HB3 0.29 0.03 0.10 -0.04 2.02 2.40 1j3iD1 GLN 433 HG2 -0.08 0.15 -0.15 -0.04 2.40 2.28 1j3iD1 GLN 433 HG3 -0.07 0.11 0.07 -0.04 2.39 2.46 1j3iD1 GLN 433 HE21 -0.15 -0.12 0.02 -0.04 6.97 6.68 1j3iD1 GLN 433 HE22 -0.16 0.62 0.11 -0.04 7.69 8.22 1j3iD1 TRP 434 H 0.18 0.67 -0.06 -0.55 7.97 8.22 1j3iD1 TRP 434 HA 0.06 -0.01 0.48 -0.75 4.62 4.40 1j3iD1 TRP 434 HB2 -0.03 0.19 0.10 -0.04 3.23 3.45 1j3iD1 TRP 434 HB3 0.03 -0.10 -0.00 -0.04 3.23 3.12 1j3iD1 TRP 434 HD1 0.10 0.02 -0.23 -0.04 7.22 7.07 1j3iD1 TRP 434 HE1 0.20 -0.01 -0.22 -0.04 10.20 10.13 1j3iD1 TRP 434 HE3 0.04 0.08 -0.21 -0.04 7.59 7.46 1j3iD1 TRP 434 HZ2 0.04 -0.01 -0.12 -0.04 7.44 7.31 1j3iD1 TRP 434 HZ3 -0.28 0.03 -0.10 -0.04 7.13 6.74 1j3iD1 TRP 434 HH2 -0.76 -0.02 -0.10 -0.04 7.19 6.28 1j3iD1 ARG 435 H -0.01 0.42 -0.20 -0.55 8.46 8.12 1j3iD1 ARG 435 HA -0.12 -0.01 1.14 -0.75 4.34 4.59 1j3iD1 ARG 435 HB2 -0.60 0.09 -0.02 -0.04 1.90 1.33 1j3iD1 ARG 435 HB3 -0.42 -0.07 0.09 -0.04 1.80 1.35 1j3iD1 ARG 435 HG2 0.02 0.22 0.06 -0.04 1.67 1.92 1j3iD1 ARG 435 HG3 -0.01 0.06 -0.19 -0.04 1.67 1.48 1j3iD1 ARG 435 HD2 0.16 -0.19 -0.51 -0.04 3.22 2.64 1j3iD1 ARG 435 HD3 0.17 0.15 -0.05 -0.04 3.22 3.45 1j3iD1 HIS 436 H -0.26 0.43 -0.01 -0.55 8.41 8.02 1j3iD1 HIS 436 HA -0.14 0.21 0.55 -0.75 4.63 4.50 1j3iD1 HIS 436 HB2 -1.58 -0.01 0.04 -0.04 3.26 1.68 1j3iD1 HIS 436 HB3 -0.52 -0.09 0.06 -0.04 3.20 2.61 1j3iD1 HIS 436 HD2 -0.38 -0.00 -0.06 -0.04 6.97 6.48 1j3iD1 HIS 436 HE1 0.04 -0.20 -0.16 -0.04 7.75 7.38 1j3iD1 PHE 437 H 0.11 0.46 0.14 -0.55 8.34 8.50 1j3iD1 PHE 437 HA -0.01 -0.03 0.48 -0.75 4.62 4.31 1j3iD1 PHE 437 HB2 0.04 0.40 0.34 -0.04 3.15 3.89 1j3iD1 PHE 437 HB3 0.01 -0.08 0.23 -0.04 3.06 3.19 1j3iD1 PHE 437 HD2 0.07 0.10 -0.21 -0.04 7.28 7.19 1j3iD1 PHE 437 HE2 0.07 -0.01 -0.15 -0.04 7.38 7.25 1j3iD1 PHE 437 HZ 0.06 -0.06 0.01 -0.04 7.32 7.29 1j3iD1 GLY 438 H -0.22 0.13 0.22 -0.55 8.43 8.01 1j3iD1 GLY 438 HA2 0.06 -0.04 0.37 -0.51 4.01 3.89 1j3iD1 GLY 438 HA3 0.21 0.09 0.61 -0.51 4.01 4.42 1j3iD1 ALA 439 H 0.03 0.65 -0.22 -0.55 8.40 8.32 1j3iD1 ALA 439 HA 0.11 -0.00 0.47 -0.75 4.34 4.15 1j3iD1 ALA 439 HB3 0.04 0.01 -0.16 -0.04 1.41 1.26 1j3iD1 GLU 440 H 0.15 0.09 0.12 -0.55 8.60 8.41 1j3iD1 GLU 440 HA 0.11 0.07 0.50 -0.75 4.29 4.22 1j3iD1 GLU 440 HB2 0.09 -0.01 0.14 -0.04 2.09 2.26 1j3iD1 GLU 440 HB3 0.10 -0.03 0.06 -0.04 1.99 2.08 1j3iD1 GLU 440 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.30 1j3iD1 GLU 440 HG3 0.06 0.09 -0.09 -0.04 2.34 2.36 1j3iD1 TYR 441 H 0.11 0.15 0.12 -0.55 8.29 8.11 1j3iD1 TYR 441 HA -0.13 0.07 0.53 -0.75 4.56 4.28 1j3iD1 TYR 441 HB2 -0.61 0.03 0.01 -0.04 3.06 2.45 1j3iD1 TYR 441 HB3 -0.25 0.03 0.07 -0.04 2.98 2.79 1j3iD1 TYR 441 HD2 -1.26 0.10 -0.28 -0.04 7.15 5.66 1j3iD1 TYR 441 HE2 -0.35 0.02 -0.22 -0.04 6.85 6.26 1j3iD1 THR 442 H -0.31 0.08 0.03 -0.55 8.28 7.53 1j3iD1 THR 442 HA -0.03 0.24 0.86 -0.75 4.39 4.70 1j3iD1 THR 442 HB -0.07 0.00 0.07 -0.04 4.32 4.28 1j3iD1 THR 442 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.10 1j3iD1 ASN 443 H -0.24 0.20 0.24 -0.55 8.53 8.18 1j3iD1 ASN 443 HA -0.01 0.24 0.77 -0.75 4.76 5.01 1j3iD1 ASN 443 HB2 0.07 -0.02 0.13 -0.04 2.88 3.01 1j3iD1 ASN 443 HB3 0.02 0.17 -0.13 -0.04 2.79 2.81 1j3iD1 ASN 443 HD21 -0.01 0.04 -0.03 -0.04 7.03 7.00 1j3iD1 ASN 443 HD22 -0.00 0.10 -0.07 -0.04 7.74 7.72 1j3iD1 MET 444 H -0.01 0.19 0.13 -0.55 8.47 8.23 1j3iD1 MET 444 HA 0.01 0.12 0.34 -0.75 4.52 4.24 1j3iD1 MET 444 HB2 -0.14 -0.08 0.06 -0.04 2.15 1.95 1j3iD1 MET 444 HB3 -0.03 0.01 0.08 -0.04 2.03 2.05 1j3iD1 MET 444 HG2 -0.37 -0.03 0.05 -0.04 2.63 2.23 1j3iD1 MET 444 HG3 -1.10 0.06 -0.23 -0.04 2.56 1.25 1j3iD1 MET 444 HE3 -0.11 0.05 -0.07 -0.04 2.10 1.93 1j3iD1 TYR 445 H 0.02 -0.02 -0.55 -0.55 8.29 7.19 1j3iD1 TYR 445 HA 0.01 0.23 0.92 -0.75 4.56 4.97 1j3iD1 TYR 445 HB2 -0.03 -0.02 -0.04 -0.04 3.06 2.92 1j3iD1 TYR 445 HB3 -0.02 0.04 0.07 -0.04 2.98 3.03 1j3iD1 TYR 445 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 1j3iD1 TYR 445 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1j3iD1 ASP 446 H -0.09 0.28 0.02 -0.55 8.40 8.06 1j3iD1 ASP 446 HA -0.17 0.07 0.44 -0.75 4.63 4.21 1j3iD1 ASP 446 HB2 -0.28 -0.14 0.19 -0.04 2.71 2.44 1j3iD1 ASP 446 HB3 -1.03 0.04 0.01 -0.04 2.70 1.68 1j3iD1 ASN 447 H -0.30 0.14 0.15 -0.55 8.53 7.97 1j3iD1 ASN 447 HA -0.15 0.16 0.86 -0.75 4.76 4.88 1j3iD1 ASN 447 HB2 -0.09 0.04 0.09 -0.04 2.88 2.88 1j3iD1 ASN 447 HB3 -0.12 0.01 0.21 -0.04 2.79 2.84 1j3iD1 ASN 447 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1j3iD1 ASN 447 HD22 -0.02 0.02 0.03 -0.04 7.74 7.72 1j3iD1 TYR 448 H -0.05 0.23 0.08 -0.55 8.29 8.00 1j3iD1 TYR 448 HA -0.13 0.22 0.78 -0.75 4.56 4.68 1j3iD1 TYR 448 HB2 -0.69 0.05 -0.00 -0.04 3.06 2.37 1j3iD1 TYR 448 HB3 -0.91 0.05 0.08 -0.04 2.98 2.17 1j3iD1 TYR 448 HD2 -0.03 0.06 -0.11 -0.04 7.15 7.03 1j3iD1 TYR 448 HE2 -0.13 0.11 -0.05 -0.04 6.85 6.74 1j3iD1 GLU 449 H 0.02 0.01 -0.18 -0.55 8.60 7.89 1j3iD1 GLU 449 HA 0.16 0.01 0.36 -0.75 4.29 4.07 1j3iD1 GLU 449 HB2 0.03 -0.00 0.08 -0.04 2.09 2.15 1j3iD1 GLU 449 HB3 0.05 0.05 -0.04 -0.04 1.99 2.00 1j3iD1 GLU 449 HG2 0.08 0.04 0.05 -0.04 2.34 2.47 1j3iD1 GLU 449 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 1j3iD1 ASN 450 H 0.16 0.12 0.23 -0.55 8.53 8.49 1j3iD1 ASN 450 HA 0.09 0.02 0.36 -0.75 4.76 4.47 1j3iD1 ASN 450 HB2 0.05 0.18 0.16 -0.04 2.88 3.23 1j3iD1 ASN 450 HB3 0.05 -0.03 0.21 -0.04 2.79 2.98 1j3iD1 ASN 450 HD21 0.03 -0.04 -0.09 -0.04 7.03 6.89 1j3iD1 ASN 450 HD22 0.03 0.08 -0.14 -0.04 7.74 7.67 1j3iD1 LYS 451 H 0.19 0.56 -0.02 -0.55 8.42 8.60 1j3iD1 LYS 451 HA 0.08 0.10 0.90 -0.75 4.32 4.65 1j3iD1 LYS 451 HB2 0.08 0.07 0.08 -0.04 1.87 2.06 1j3iD1 LYS 451 HB3 0.10 -0.12 0.04 -0.04 1.79 1.76 1j3iD1 LYS 451 HG2 0.06 0.02 -0.14 -0.04 1.46 1.35 1j3iD1 LYS 451 HG3 0.05 0.07 -0.33 -0.04 1.46 1.21 1j3iD1 LYS 451 HD2 0.09 0.01 0.02 -0.04 1.69 1.76 1j3iD1 LYS 451 HD3 0.10 -0.08 0.02 -0.04 1.68 1.67 1j3iD1 LYS 451 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 1j3iD1 LYS 451 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1j3iD1 GLY 452 H 0.08 0.05 0.07 -0.55 8.43 8.08 1j3iD1 GLY 452 HA2 0.09 0.02 0.17 -0.51 4.01 3.77 1j3iD1 GLY 452 HA3 0.05 0.13 0.22 -0.51 4.01 3.91 1j3iD1 VAL 453 H 0.12 0.66 0.02 -0.55 8.24 8.49 1j3iD1 VAL 453 HA 0.02 0.15 0.79 -0.75 4.13 4.35 1j3iD1 VAL 453 HB 0.04 -0.04 0.14 -0.04 2.12 2.21 1j3iD1 VAL 453 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.68 1j3iD1 VAL 453 HG23 0.04 0.02 -0.06 -0.04 0.95 0.90 1j3iD1 ASP 454 H -0.01 0.19 0.05 -0.55 8.40 8.09 1j3iD1 ASP 454 HA -0.08 0.17 0.57 -0.75 4.63 4.54 1j3iD1 ASP 454 HB2 -0.05 0.15 0.15 -0.04 2.71 2.92 1j3iD1 ASP 454 HB3 -0.02 -0.08 0.26 -0.04 2.70 2.83 1j3iD1 GLN 455 H 0.02 0.53 0.15 -0.55 8.47 8.63 1j3iD1 GLN 455 HA -0.02 0.01 0.40 -0.75 4.36 4.00 1j3iD1 GLN 455 HB2 0.04 0.11 0.29 -0.04 2.15 2.55 1j3iD1 GLN 455 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.95 1j3iD1 GLN 455 HG2 -0.05 -0.04 0.10 -0.04 2.40 2.37 1j3iD1 GLN 455 HG3 0.04 0.15 0.14 -0.04 2.39 2.67 1j3iD1 GLN 455 HE21 0.37 0.58 0.14 -0.04 6.97 8.02 1j3iD1 GLN 455 HE22 0.32 0.47 0.16 -0.04 7.69 8.60 1j3iD1 LEU 456 H 0.01 0.58 0.08 -0.55 8.37 8.50 1j3iD1 LEU 456 HA -0.08 0.04 0.43 -0.75 4.35 3.98 1j3iD1 LEU 456 HB2 0.07 0.03 0.06 -0.04 1.64 1.76 1j3iD1 LEU 456 HB3 0.06 -0.00 0.05 -0.04 1.64 1.70 1j3iD1 LEU 456 HG 0.05 -0.02 -0.20 -0.04 1.64 1.43 1j3iD1 LEU 456 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 1j3iD1 LEU 456 HD23 0.25 0.02 -0.05 -0.04 0.89 1.07 1j3iD1 LYS 457 H -0.00 0.15 -0.23 -0.55 8.42 7.78 1j3iD1 LYS 457 HA -0.01 0.03 0.37 -0.75 4.32 3.96 1j3iD1 LYS 457 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1j3iD1 LYS 457 HB3 -0.01 0.17 0.15 -0.04 1.79 2.06 1j3iD1 LYS 457 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 1j3iD1 LYS 457 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1j3iD1 LYS 457 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1j3iD1 LYS 457 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 1j3iD1 LYS 457 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1j3iD1 LYS 457 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1j3iD1 ASN 458 H -0.02 0.43 -0.15 -0.55 8.53 8.24 1j3iD1 ASN 458 HA -0.02 0.01 0.41 -0.75 4.76 4.40 1j3iD1 ASN 458 HB2 -0.02 0.09 0.17 -0.04 2.88 3.07 1j3iD1 ASN 458 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.70 1j3iD1 ASN 458 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.86 1j3iD1 ASN 458 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 1j3iD1 ILE 459 H -0.05 0.68 -0.03 -0.55 8.25 8.30 1j3iD1 ILE 459 HA -0.03 0.01 0.45 -0.75 4.18 3.86 1j3iD1 ILE 459 HB -0.09 -0.04 -0.07 -0.04 1.89 1.64 1j3iD1 ILE 459 HG12 -0.08 -0.03 0.02 -0.04 1.49 1.36 1j3iD1 ILE 459 HG13 -0.13 0.13 0.08 -0.04 1.21 1.25 1j3iD1 ILE 459 HG23 0.04 0.01 -0.12 -0.04 0.93 0.81 1j3iD1 ILE 459 HD13 -0.34 -0.03 -0.17 -0.04 0.88 0.30 1j3iD1 ILE 460 H -0.09 0.50 -0.20 -0.55 8.25 7.92 1j3iD1 ILE 460 HA -0.16 0.06 0.44 -0.75 4.18 3.76 1j3iD1 ILE 460 HB -0.06 0.10 0.16 -0.04 1.89 2.05 1j3iD1 ILE 460 HG12 -0.15 0.04 -0.02 -0.04 1.49 1.32 1j3iD1 ILE 460 HG13 -0.15 0.00 0.00 -0.04 1.21 1.02 1j3iD1 ILE 460 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.71 1j3iD1 ILE 460 HD13 -0.03 -0.04 -0.06 -0.04 0.88 0.71 1j3iD1 ASN 461 H -0.05 0.49 -0.12 -0.55 8.53 8.30 1j3iD1 ASN 461 HA -0.04 0.06 0.45 -0.75 4.76 4.48 1j3iD1 ASN 461 HB2 -0.03 0.08 0.13 -0.04 2.88 3.03 1j3iD1 ASN 461 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 1j3iD1 ASN 461 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.88 1j3iD1 ASN 461 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 1j3iD1 LEU 462 H -0.04 0.53 -0.19 -0.55 8.37 8.12 1j3iD1 LEU 462 HA -0.02 -0.02 0.40 -0.75 4.35 3.96 1j3iD1 LEU 462 HB2 -0.03 0.07 0.16 -0.04 1.64 1.80 1j3iD1 LEU 462 HB3 -0.01 -0.03 -0.09 -0.04 1.64 1.47 1j3iD1 LEU 462 HG -0.02 0.08 0.02 -0.04 1.64 1.68 1j3iD1 LEU 462 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.73 1j3iD1 LEU 462 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1j3iD1 ILE 463 H -0.08 0.60 -0.21 -0.55 8.25 8.01 1j3iD1 ILE 463 HA -0.05 -0.01 0.26 -0.75 4.18 3.63 1j3iD1 ILE 463 HB -0.14 0.12 0.11 -0.04 1.89 1.93 1j3iD1 ILE 463 HG12 -0.09 -0.05 -0.07 -0.04 1.49 1.24 1j3iD1 ILE 463 HG13 -0.14 0.08 0.02 -0.04 1.21 1.13 1j3iD1 ILE 463 HG23 -0.11 -0.00 -0.19 -0.04 0.93 0.59 1j3iD1 ILE 463 HD13 -0.54 -0.03 -0.15 -0.04 0.88 0.12 1j3iD1 LYS 464 H -0.06 0.33 -0.33 -0.55 8.42 7.81 1j3iD1 LYS 464 HA -0.05 0.16 0.62 -0.75 4.32 4.30 1j3iD1 LYS 464 HB2 -0.04 -0.01 0.17 -0.04 1.87 1.95 1j3iD1 LYS 464 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.67 1j3iD1 LYS 464 HG2 -0.05 0.06 0.07 -0.04 1.46 1.50 1j3iD1 LYS 464 HG3 -0.06 0.08 0.06 -0.04 1.46 1.49 1j3iD1 LYS 464 HD2 -0.04 -0.08 -0.03 -0.04 1.69 1.50 1j3iD1 LYS 464 HD3 -0.04 -0.06 0.02 -0.04 1.68 1.56 1j3iD1 LYS 464 HE2 -0.04 0.14 0.13 -0.04 2.99 3.17 1j3iD1 LYS 464 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1j3iD1 ASN 465 H -0.03 0.57 0.02 -0.55 8.53 8.54 1j3iD1 ASN 465 HA -0.03 0.19 0.99 -0.75 4.76 5.16 1j3iD1 ASN 465 HB2 -0.02 0.03 0.03 -0.04 2.88 2.88 1j3iD1 ASN 465 HB3 -0.02 -0.08 0.11 -0.04 2.79 2.76 1j3iD1 ASN 465 HD21 -0.02 -0.07 0.03 -0.04 7.03 6.93 1j3iD1 ASN 465 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.70 1j3iD1 ASP 466 H -0.03 0.68 -0.03 -0.55 8.40 8.48 1j3iD1 ASP 466 HA -0.02 0.10 0.70 -0.75 4.63 4.66 1j3iD1 ASP 466 HB2 -0.01 0.03 -0.14 -0.04 2.71 2.55 1j3iD1 ASP 466 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.81 1j3iD1 PRO 467 HA -0.03 0.08 0.36 -0.51 4.44 4.34 1j3iD1 PRO 467 HB2 -0.06 -0.05 -0.01 -0.04 2.28 2.12 1j3iD1 PRO 467 HB3 -0.05 0.28 0.12 -0.04 2.02 2.33 1j3iD1 PRO 467 HG2 -0.03 -0.08 -0.02 -0.04 2.03 1.86 1j3iD1 PRO 467 HG3 -0.04 0.08 -0.01 -0.04 2.03 2.01 1j3iD1 PRO 467 HD2 -0.03 0.10 -0.20 -0.04 3.68 3.51 1j3iD1 PRO 467 HD3 -0.03 0.26 -0.34 -0.04 3.65 3.50 1j3iD1 THR 468 H -0.02 0.08 -0.35 -0.55 8.28 7.44 1j3iD1 THR 468 HA -0.04 0.19 0.68 -0.75 4.39 4.47 1j3iD1 THR 468 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1j3iD1 THR 468 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 1j3iD1 SER 469 H -0.00 0.56 -0.21 -0.55 8.46 8.25 1j3iD1 SER 469 HA 0.01 -0.03 0.44 -0.75 4.49 4.16 1j3iD1 SER 469 HB2 0.00 0.09 0.17 -0.04 3.95 4.17 1j3iD1 SER 469 HB3 0.01 0.10 0.05 -0.04 3.93 4.05 1j3iD1 ARG 470 H 0.03 0.12 0.18 -0.55 8.46 8.23 1j3iD1 ARG 470 HA 0.07 0.25 0.78 -0.75 4.34 4.69 1j3iD1 ARG 470 HB2 0.03 -0.04 0.12 -0.04 1.90 1.97 1j3iD1 ARG 470 HB3 0.04 -0.02 0.19 -0.04 1.80 1.96 1j3iD1 ARG 470 HG2 0.07 0.07 -0.03 -0.04 1.67 1.74 1j3iD1 ARG 470 HG3 0.04 0.12 -0.04 -0.04 1.67 1.75 1j3iD1 ARG 470 HD2 0.03 -0.04 0.03 -0.04 3.22 3.20 1j3iD1 ARG 470 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1j3iD1 ARG 471 H 0.03 0.08 -0.31 -0.55 8.46 7.71 1j3iD1 ARG 471 HA 0.03 0.24 0.86 -0.75 4.34 4.72 1j3iD1 ARG 471 HB2 0.01 0.02 0.04 -0.04 1.90 1.92 1j3iD1 ARG 471 HB3 0.01 0.01 0.17 -0.04 1.80 1.95 1j3iD1 ARG 471 HG2 0.01 0.08 -0.11 -0.04 1.67 1.61 1j3iD1 ARG 471 HG3 0.02 -0.17 -0.23 -0.04 1.67 1.24 1j3iD1 ARG 471 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 1j3iD1 ARG 471 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1j3iD1 ILE 472 H 0.07 0.26 -0.27 -0.55 8.25 7.76 1j3iD1 ILE 472 HA 0.07 0.13 0.69 -0.75 4.18 4.32 1j3iD1 ILE 472 HB 0.18 0.07 0.21 -0.04 1.89 2.30 1j3iD1 ILE 472 HG12 0.03 -0.05 -0.17 -0.04 1.49 1.27 1j3iD1 ILE 472 HG13 0.06 -0.01 -0.13 -0.04 1.21 1.09 1j3iD1 ILE 472 HG23 0.13 -0.01 -0.04 -0.04 0.93 0.97 1j3iD1 ILE 472 HD13 0.02 0.05 -0.20 -0.04 0.88 0.71 1j3iD1 LEU 473 H 0.06 0.42 0.18 -0.55 8.37 8.48 1j3iD1 LEU 473 HA 0.09 0.38 1.06 -0.75 4.35 5.13 1j3iD1 LEU 473 HB2 0.03 -0.01 -0.04 -0.04 1.64 1.58 1j3iD1 LEU 473 HB3 0.05 -0.06 -0.13 -0.04 1.64 1.46 1j3iD1 LEU 473 HG 0.03 0.03 -0.09 -0.04 1.64 1.56 1j3iD1 LEU 473 HD13 0.04 -0.02 -0.50 -0.04 0.93 0.41 1j3iD1 LEU 473 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.73 1j3iD1 LEU 474 H 0.08 0.57 0.30 -0.55 8.37 8.78 1j3iD1 LEU 474 HA 0.00 0.12 0.76 -0.75 4.35 4.48 1j3iD1 LEU 474 HB2 0.04 0.04 -0.08 -0.04 1.64 1.60 1j3iD1 LEU 474 HB3 0.03 -0.06 0.18 -0.04 1.64 1.76 1j3iD1 LEU 474 HG -0.76 -0.01 -0.17 -0.04 1.64 0.66 1j3iD1 LEU 474 HD13 -0.37 0.01 -0.09 -0.04 0.93 0.45 1j3iD1 LEU 474 HD23 -0.82 -0.00 -0.08 -0.04 0.89 -0.06 1j3iD1 CYS 475 H 0.11 0.24 0.12 -0.55 8.50 8.42 1j3iD1 CYS 475 HA 0.26 0.24 1.13 -0.75 4.58 5.46 1j3iD1 CYS 475 HB2 0.11 0.00 -0.08 -0.04 2.97 2.96 1j3iD1 CYS 475 HB3 0.12 0.02 0.05 -0.04 2.97 3.13 1j3iD1 ALA 476 H 0.39 0.64 0.35 -0.55 8.40 9.23 1j3iD1 ALA 476 HA 0.34 0.18 0.84 -0.75 4.34 4.94 1j3iD1 ALA 476 HB3 0.27 0.01 0.04 -0.04 1.41 1.69 1j3iD1 TRP 477 H 0.45 0.15 0.08 -0.55 7.97 8.10 1j3iD1 TRP 477 HA 0.04 0.12 0.54 -0.75 4.62 4.57 1j3iD1 TRP 477 HB2 0.11 0.00 0.12 -0.04 3.23 3.42 1j3iD1 TRP 477 HB3 0.11 -0.01 0.21 -0.04 3.23 3.50 1j3iD1 TRP 477 HD1 0.07 -0.04 -0.00 -0.04 7.22 7.20 1j3iD1 TRP 477 HE1 0.04 0.01 -0.03 -0.04 10.20 10.18 1j3iD1 TRP 477 HE3 0.06 0.01 -0.06 -0.04 7.59 7.55 1j3iD1 TRP 477 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.42 1j3iD1 TRP 477 HZ3 0.05 0.12 -0.12 -0.04 7.13 7.15 1j3iD1 TRP 477 HH2 0.05 0.01 -0.04 -0.04 7.19 7.17 1j3iD1 ASN 478 H -0.15 0.46 0.12 -0.55 8.53 8.42 1j3iD1 ASN 478 HA 0.07 0.11 0.65 -0.75 4.76 4.84 1j3iD1 ASN 478 HB2 -0.51 0.11 0.02 -0.04 2.88 2.47 1j3iD1 ASN 478 HB3 -0.34 0.03 0.18 -0.04 2.79 2.62 1j3iD1 ASN 478 HD21 -0.85 -0.02 0.07 -0.04 7.03 6.19 1j3iD1 ASN 478 HD22 -1.14 0.07 0.07 -0.04 7.74 6.70 1j3iD1 VAL 479 H 0.02 0.30 0.08 -0.55 8.24 8.09 1j3iD1 VAL 479 HA -0.36 0.06 0.30 -0.75 4.13 3.37 1j3iD1 VAL 479 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 1j3iD1 VAL 479 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 1j3iD1 VAL 479 HG23 0.25 0.03 0.05 -0.04 0.95 1.24 1j3iD1 LYS 480 H -0.07 0.06 -0.20 -0.55 8.42 7.66 1j3iD1 LYS 480 HA -0.06 0.11 0.42 -0.75 4.32 4.03 1j3iD1 LYS 480 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.89 1j3iD1 LYS 480 HB3 -0.08 -0.02 0.02 -0.04 1.79 1.68 1j3iD1 LYS 480 HG2 -0.05 0.04 -0.13 -0.04 1.46 1.28 1j3iD1 LYS 480 HG3 -0.02 0.00 0.08 -0.04 1.46 1.48 1j3iD1 LYS 480 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1j3iD1 LYS 480 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1j3iD1 LYS 480 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1j3iD1 LYS 480 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1j3iD1 ASP 481 H -0.22 0.23 -0.28 -0.55 8.40 7.59 1j3iD1 ASP 481 HA -0.15 0.19 0.86 -0.75 4.63 4.77 1j3iD1 ASP 481 HB2 -0.26 0.05 0.07 -0.04 2.71 2.53 1j3iD1 ASP 481 HB3 -0.24 0.01 0.11 -0.04 2.70 2.54 1j3iD1 LEU 482 H -0.30 0.33 -0.13 -0.55 8.37 7.73 1j3iD1 LEU 482 HA -0.35 0.01 0.34 -0.75 4.35 3.60 1j3iD1 LEU 482 HB2 -0.28 0.01 0.11 -0.04 1.64 1.44 1j3iD1 LEU 482 HB3 -0.39 -0.01 0.00 -0.04 1.64 1.20 1j3iD1 LEU 482 HG -0.58 0.11 0.01 -0.04 1.64 1.14 1j3iD1 LEU 482 HD13 -0.64 -0.01 -0.01 -0.04 0.93 0.23 1j3iD1 LEU 482 HD23 -1.38 -0.03 -0.09 -0.04 0.89 -0.66 1j3iD1 ASP 483 H -0.15 0.12 -0.18 -0.55 8.40 7.65 1j3iD1 ASP 483 HA -0.10 0.11 0.34 -0.75 4.63 4.23 1j3iD1 ASP 483 HB2 -0.08 -0.01 0.02 -0.04 2.71 2.60 1j3iD1 ASP 483 HB3 -0.07 0.07 0.04 -0.04 2.70 2.70 1j3iD1 GLN 484 H -0.16 0.24 -0.42 -0.55 8.47 7.58 1j3iD1 GLN 484 HA -0.11 0.12 0.58 -0.75 4.36 4.19 1j3iD1 GLN 484 HB2 -0.22 0.08 0.08 -0.04 2.15 2.05 1j3iD1 GLN 484 HB3 -0.20 -0.08 0.10 -0.04 2.02 1.80 1j3iD1 GLN 484 HG2 -0.07 0.01 0.01 -0.04 2.40 2.31 1j3iD1 GLN 484 HG3 -0.09 -0.05 -0.04 -0.04 2.39 2.16 1j3iD1 GLN 484 HE21 -0.06 -0.05 0.01 -0.04 6.97 6.83 1j3iD1 GLN 484 HE22 -0.08 0.07 0.08 -0.04 7.69 7.72 1j3iD1 MET 485 H -0.17 0.43 -0.29 -0.55 8.47 7.89 1j3iD1 MET 485 HA -0.22 0.05 0.59 -0.75 4.52 4.19 1j3iD1 MET 485 HB2 -0.14 0.12 -0.16 -0.04 2.15 1.94 1j3iD1 MET 485 HB3 -0.11 -0.11 -0.13 -0.04 2.03 1.64 1j3iD1 MET 485 HG2 -0.28 -0.09 -0.46 -0.04 2.63 1.75 1j3iD1 MET 485 HG3 -0.25 0.25 -0.12 -0.04 2.56 2.40 1j3iD1 MET 485 HE3 -0.27 -0.04 0.03 -0.04 2.10 1.78 1j3iD1 ALA 486 H -0.03 0.51 0.27 -0.55 8.40 8.60 1j3iD1 ALA 486 HA 0.16 0.06 0.34 -0.75 4.34 4.14 1j3iD1 ALA 486 HB3 0.17 -0.02 0.15 -0.04 1.41 1.66 1j3iD1 LEU 487 H 0.13 0.08 -0.29 -0.55 8.37 7.75 1j3iD1 LEU 487 HA 0.12 0.24 0.41 -0.75 4.35 4.36 1j3iD1 LEU 487 HB2 0.20 0.00 0.06 -0.04 1.64 1.86 1j3iD1 LEU 487 HB3 0.33 0.07 -0.26 -0.04 1.64 1.74 1j3iD1 LEU 487 HG 0.16 0.07 -0.35 -0.04 1.64 1.48 1j3iD1 LEU 487 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.82 1j3iD1 LEU 487 HD23 0.21 -0.04 -0.11 -0.04 0.89 0.90 1j3iD1 PRO 488 HA -0.14 0.09 0.44 -0.51 4.44 4.33 1j3iD1 PRO 488 HB2 0.29 -0.01 -0.05 -0.04 2.28 2.46 1j3iD1 PRO 488 HB3 -0.29 -0.00 0.05 -0.04 2.02 1.73 1j3iD1 PRO 488 HG2 0.08 -0.01 0.02 -0.04 2.03 2.09 1j3iD1 PRO 488 HG3 -0.08 0.11 -0.00 -0.04 2.03 2.01 1j3iD1 PRO 488 HD2 0.11 0.02 0.12 -0.04 3.68 3.89 1j3iD1 PRO 488 HD3 0.05 0.26 0.13 -0.04 3.65 4.05 1j3iD1 PRO 489 HA 0.08 0.01 0.34 -0.51 4.44 4.36 1j3iD1 PRO 489 HB2 0.10 0.03 -0.19 -0.04 2.28 2.18 1j3iD1 PRO 489 HB3 -0.72 -0.03 0.06 -0.04 2.02 1.30 1j3iD1 PRO 489 HG2 0.54 -0.03 -0.14 -0.04 2.03 2.37 1j3iD1 PRO 489 HG3 0.04 0.16 -0.27 -0.04 2.03 1.92 1j3iD1 PRO 489 HD2 -0.15 0.05 0.13 -0.04 3.68 3.67 1j3iD1 PRO 489 HD3 -0.18 0.19 0.17 -0.04 3.65 3.79 1j3iD1 CYS 490 H 0.20 0.06 0.15 -0.55 8.50 8.36 1j3iD1 CYS 490 HA 0.12 0.14 0.70 -0.75 4.58 4.79 1j3iD1 CYS 490 HB2 -0.26 -0.05 0.16 -0.04 2.97 2.78 1j3iD1 CYS 490 HB3 -0.09 0.04 0.11 -0.04 2.97 2.99 1j3iD1 HIS 491 H 0.19 0.04 0.00 -0.55 8.41 8.09 1j3iD1 HIS 491 HA 0.17 0.16 0.64 -0.75 4.63 4.85 1j3iD1 HIS 491 HB2 0.46 -0.02 0.14 -0.04 3.26 3.80 1j3iD1 HIS 491 HB3 0.05 0.09 -0.02 -0.04 3.20 3.28 1j3iD1 HIS 491 HD2 0.12 0.06 -0.17 -0.04 6.97 6.93 1j3iD1 HIS 491 HE1 0.20 -0.00 -0.03 -0.04 7.75 7.87 1j3iD1 ILE 492 H 0.27 0.38 0.30 -0.55 8.25 8.64 1j3iD1 ILE 492 HA 0.34 -0.03 0.31 -0.75 4.18 4.04 1j3iD1 ILE 492 HB 0.28 0.04 0.17 -0.04 1.89 2.34 1j3iD1 ILE 492 HG12 0.21 0.00 0.11 -0.04 1.49 1.78 1j3iD1 ILE 492 HG13 0.01 -0.01 -0.00 -0.04 1.21 1.17 1j3iD1 ILE 492 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 1j3iD1 ILE 492 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 1j3iD1 LEU 493 H 0.22 0.26 0.20 -0.55 8.37 8.51 1j3iD1 LEU 493 HA 0.25 0.28 0.82 -0.75 4.35 4.95 1j3iD1 LEU 493 HB2 0.10 0.07 0.03 -0.04 1.64 1.80 1j3iD1 LEU 493 HB3 0.14 -0.02 -0.18 -0.04 1.64 1.54 1j3iD1 LEU 493 HG 0.12 -0.14 0.00 -0.04 1.64 1.58 1j3iD1 LEU 493 HD13 0.05 0.03 -0.51 -0.04 0.93 0.46 1j3iD1 LEU 493 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.73 1j3iD1 CYS 494 H 0.10 0.52 0.34 -0.55 8.50 8.91 1j3iD1 CYS 494 HA -0.03 0.37 1.11 -0.75 4.58 5.27 1j3iD1 CYS 494 HB2 0.12 -0.05 0.18 -0.04 2.97 3.17 1j3iD1 CYS 494 HB3 -0.31 0.06 -0.05 -0.04 2.97 2.63 1j3iD1 GLN 495 H -0.17 0.54 0.41 -0.55 8.47 8.71 1j3iD1 GLN 495 HA -0.04 0.33 1.19 -0.75 4.36 5.09 1j3iD1 GLN 495 HB2 -0.01 -0.08 -0.02 -0.04 2.15 1.99 1j3iD1 GLN 495 HB3 -0.04 -0.10 0.08 -0.04 2.02 1.92 1j3iD1 GLN 495 HG2 0.05 0.14 -0.10 -0.04 2.40 2.45 1j3iD1 GLN 495 HG3 0.04 0.12 0.02 -0.04 2.39 2.53 1j3iD1 GLN 495 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.93 1j3iD1 GLN 495 HE22 0.07 0.05 -0.06 -0.04 7.69 7.71 1j3iD1 PHE 496 H 0.16 0.61 0.32 -0.55 8.34 8.87 1j3iD1 PHE 496 HA 0.09 0.29 1.19 -0.75 4.62 5.45 1j3iD1 PHE 496 HB2 0.02 -0.02 0.06 -0.04 3.15 3.16 1j3iD1 PHE 496 HB3 0.03 0.05 0.03 -0.04 3.06 3.13 1j3iD1 PHE 496 HD2 0.01 0.08 -0.17 -0.04 7.28 7.16 1j3iD1 PHE 496 HE2 -0.03 -0.04 -0.17 -0.04 7.38 7.11 1j3iD1 PHE 496 HZ -0.03 -0.05 -0.16 -0.04 7.32 7.05 1j3iD1 TYR 497 H 0.31 0.64 0.40 -0.55 8.29 9.08 1j3iD1 TYR 497 HA 0.08 0.20 0.83 -0.75 4.56 4.91 1j3iD1 TYR 497 HB2 0.04 0.00 -0.18 -0.04 3.06 2.89 1j3iD1 TYR 497 HB3 0.06 -0.11 0.06 -0.04 2.98 2.95 1j3iD1 TYR 497 HD2 0.05 -0.01 -0.08 -0.04 7.15 7.07 1j3iD1 TYR 497 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.72 1j3iD1 VAL 498 H -0.36 0.34 0.24 -0.55 8.24 7.91 1j3iD1 VAL 498 HA -0.04 0.43 1.28 -0.75 4.13 5.04 1j3iD1 VAL 498 HB -0.10 0.10 0.15 -0.04 2.12 2.23 1j3iD1 VAL 498 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 1j3iD1 VAL 498 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 1j3iD1 PHE 499 H -0.00 0.64 0.29 -0.55 8.34 8.72 1j3iD1 PHE 499 HA -0.14 0.09 0.63 -0.75 4.62 4.44 1j3iD1 PHE 499 HB2 -0.25 0.11 -0.09 -0.04 3.15 2.88 1j3iD1 PHE 499 HB3 0.00 -0.01 -0.04 -0.04 3.06 2.97 1j3iD1 PHE 499 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.24 1j3iD1 PHE 499 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1j3iD1 PHE 499 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 1j3iD1 ASP 500 H -0.90 0.16 0.14 -0.55 8.40 7.26 1j3iD1 ASP 500 HA -0.46 0.04 0.36 -0.75 4.63 3.82 1j3iD1 ASP 500 HB2 -1.22 -0.04 -0.02 -0.04 2.71 1.38 1j3iD1 ASP 500 HB3 -0.29 0.11 0.00 -0.04 2.70 2.49 1j3iD1 GLY 501 H -0.17 0.05 -0.16 -0.55 8.43 7.61 1j3iD1 GLY 501 HA2 -0.08 0.08 0.30 -0.51 4.01 3.79 1j3iD1 GLY 501 HA3 -0.08 0.07 0.46 -0.51 4.01 3.95 1j3iD1 LYS 502 H -0.06 0.30 -0.30 -0.55 8.42 7.80 1j3iD1 LYS 502 HA -0.01 0.25 1.10 -0.75 4.32 4.90 1j3iD1 LYS 502 HB2 0.06 0.11 0.07 -0.04 1.87 2.07 1j3iD1 LYS 502 HB3 0.05 -0.10 -0.06 -0.04 1.79 1.64 1j3iD1 LYS 502 HG2 0.00 0.03 -0.08 -0.04 1.46 1.37 1j3iD1 LYS 502 HG3 -0.02 0.11 -0.38 -0.04 1.46 1.12 1j3iD1 LYS 502 HD2 0.05 -0.09 -0.06 -0.04 1.69 1.55 1j3iD1 LYS 502 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1j3iD1 LYS 502 HE2 -0.02 0.24 0.02 -0.04 2.99 3.19 1j3iD1 LYS 502 HE3 0.12 -0.06 -0.05 -0.04 2.99 2.96 1j3iD1 LEU 503 H 0.02 0.74 0.30 -0.55 8.37 8.88 1j3iD1 LEU 503 HA 0.08 0.38 1.31 -0.75 4.35 5.37 1j3iD1 LEU 503 HB2 -0.00 0.03 -0.12 -0.04 1.64 1.51 1j3iD1 LEU 503 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1j3iD1 LEU 503 HG 0.22 0.01 -0.32 -0.04 1.64 1.51 1j3iD1 LEU 503 HD13 0.07 0.04 -0.07 -0.04 0.93 0.93 1j3iD1 LEU 503 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.61 1j3iD1 SER 504 H 0.21 0.81 0.48 -0.55 8.46 9.42 1j3iD1 SER 504 HA 0.15 0.21 1.07 -0.75 4.49 5.16 1j3iD1 SER 504 HB2 0.29 0.04 0.10 -0.04 3.95 4.35 1j3iD1 SER 504 HB3 0.11 0.01 0.05 -0.04 3.93 4.06 1j3iD1 CYS 505 H 0.15 0.68 0.45 -0.55 8.50 9.23 1j3iD1 CYS 505 HA -0.10 0.38 1.10 -0.75 4.58 5.20 1j3iD1 CYS 505 HB2 0.16 0.03 -0.11 -0.04 2.97 3.01 1j3iD1 CYS 505 HB3 0.28 -0.04 0.14 -0.04 2.97 3.31 1j3iD1 ILE 506 H -0.14 0.70 0.41 -0.55 8.25 8.68 1j3iD1 ILE 506 HA -0.11 0.29 1.12 -0.75 4.18 4.72 1j3iD1 ILE 506 HB -0.05 -0.04 0.16 -0.04 1.89 1.91 1j3iD1 ILE 506 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.33 1j3iD1 ILE 506 HG13 -0.06 -0.02 -0.19 -0.04 1.21 0.90 1j3iD1 ILE 506 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1j3iD1 ILE 506 HD13 -0.06 0.00 -0.09 -0.04 0.88 0.70 1j3iD1 MET 507 H -0.11 0.66 0.41 -0.55 8.47 8.89 1j3iD1 MET 507 HA -0.01 0.38 1.18 -0.75 4.52 5.32 1j3iD1 MET 507 HB2 0.02 0.01 -0.06 -0.04 2.15 2.08 1j3iD1 MET 507 HB3 -0.03 -0.06 0.11 -0.04 2.03 2.01 1j3iD1 MET 507 HG2 -0.26 0.20 -0.01 -0.04 2.63 2.53 1j3iD1 MET 507 HG3 -1.50 -0.07 -0.08 -0.04 2.56 0.86 1j3iD1 MET 507 HE3 -0.42 -0.02 -0.15 -0.04 2.10 1.48 1j3iD1 TYR 508 H 0.14 0.44 0.22 -0.55 8.29 8.54 1j3iD1 TYR 508 HA 0.03 0.21 0.92 -0.75 4.56 4.97 1j3iD1 TYR 508 HB2 -0.02 0.04 0.01 -0.04 3.06 3.05 1j3iD1 TYR 508 HB3 0.01 -0.11 0.16 -0.04 2.98 2.99 1j3iD1 TYR 508 HD2 -0.04 -0.07 -0.18 -0.04 7.15 6.82 1j3iD1 TYR 508 HE2 -0.11 -0.00 -0.14 -0.04 6.85 6.55 1j3iD1 GLN 509 H -0.36 0.81 0.34 -0.55 8.47 8.71 1j3iD1 GLN 509 HA 0.11 0.23 1.05 -0.75 4.36 4.99 1j3iD1 GLN 509 HB2 0.31 -0.00 -0.12 -0.04 2.15 2.29 1j3iD1 GLN 509 HB3 0.11 0.03 0.10 -0.04 2.02 2.22 1j3iD1 GLN 509 HG2 0.09 -0.08 -0.40 -0.04 2.40 1.96 1j3iD1 GLN 509 HG3 0.14 0.04 -0.14 -0.04 2.39 2.40 1j3iD1 GLN 509 HE21 0.29 -0.13 -0.06 -0.04 6.97 7.02 1j3iD1 GLN 509 HE22 0.13 0.45 0.15 -0.04 7.69 8.38 1j3iD1 ARG 510 H 0.08 0.56 0.32 -0.55 8.46 8.87 1j3iD1 ARG 510 HA 0.02 0.03 0.63 -0.75 4.34 4.26 1j3iD1 ARG 510 HB2 0.04 -0.01 0.14 -0.04 1.90 2.03 1j3iD1 ARG 510 HB3 0.04 0.01 0.14 -0.04 1.80 1.94 1j3iD1 ARG 510 HG2 0.10 0.14 0.27 -0.04 1.67 2.13 1j3iD1 ARG 510 HG3 0.10 -0.04 -0.11 -0.04 1.67 1.58 1j3iD1 ARG 510 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 1j3iD1 ARG 510 HD3 -0.26 -0.02 0.01 -0.04 3.22 2.91 1j3iD1 SER 511 H 0.07 0.21 -0.05 -0.55 8.46 8.15 1j3iD1 SER 511 HA 0.15 0.28 0.89 -0.75 4.49 5.06 1j3iD1 SER 511 HB2 0.16 0.08 -0.13 -0.04 3.95 4.02 1j3iD1 SER 511 HB3 0.15 -0.04 0.08 -0.04 3.93 4.07 1j3iD1 CYS 512 H -0.14 0.80 0.27 -0.55 8.50 8.88 1j3iD1 CYS 512 HA 0.01 0.11 1.03 -0.75 4.58 4.98 1j3iD1 CYS 512 HB2 -0.12 -0.04 0.06 -0.04 2.97 2.82 1j3iD1 CYS 512 HB3 -0.01 -0.01 -0.10 -0.04 2.97 2.81 1j3iD1 ASP 513 H 0.05 0.19 0.09 -0.55 8.40 8.19 1j3iD1 ASP 513 HA -0.08 0.25 0.67 -0.75 4.63 4.71 1j3iD1 ASP 513 HB2 0.43 0.13 0.09 -0.04 2.71 3.31 1j3iD1 ASP 513 HB3 0.22 -0.03 0.26 -0.04 2.70 3.11 1j3iD1 LEU 514 H -0.10 0.76 0.30 -0.55 8.37 8.79 1j3iD1 LEU 514 HA 0.11 -0.02 0.27 -0.75 4.35 3.96 1j3iD1 LEU 514 HB2 -0.04 0.09 0.01 -0.04 1.64 1.65 1j3iD1 LEU 514 HB3 -0.07 0.05 -0.15 -0.04 1.64 1.43 1j3iD1 LEU 514 HG -0.17 0.06 -0.19 -0.04 1.64 1.30 1j3iD1 LEU 514 HD13 -0.13 -0.00 -0.08 -0.04 0.93 0.68 1j3iD1 LEU 514 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 1j3iD1 GLY 515 H 0.23 0.02 -0.11 -0.55 8.43 8.02 1j3iD1 GLY 515 HA2 0.15 0.17 0.41 -0.51 4.01 4.23 1j3iD1 GLY 515 HA3 0.27 -0.02 0.27 -0.51 4.01 4.03 1j3iD1 LEU 516 H 0.27 -0.07 -0.11 -0.55 8.37 7.91 1j3iD1 LEU 516 HA 0.07 0.35 1.12 -0.75 4.35 5.14 1j3iD1 LEU 516 HB2 0.31 -0.09 0.05 -0.04 1.64 1.87 1j3iD1 LEU 516 HB3 0.20 0.03 -0.10 -0.04 1.64 1.73 1j3iD1 LEU 516 HG -0.08 0.03 -0.15 -0.04 1.64 1.40 1j3iD1 LEU 516 HD13 0.18 -0.02 -0.06 -0.04 0.93 1.00 1j3iD1 LEU 516 HD23 0.14 0.01 0.05 -0.04 0.89 1.05 1j3iD1 GLY 517 H 0.21 0.08 0.16 -0.55 8.43 8.33 1j3iD1 GLY 517 HA2 0.26 0.09 0.54 -0.51 4.01 4.40 1j3iD1 GLY 517 HA3 0.19 -0.02 0.39 -0.51 4.01 4.06 1j3iD1 VAL 518 H 0.16 0.45 -0.02 -0.55 8.24 8.28 1j3iD1 VAL 518 HA 0.24 -0.04 0.30 -0.75 4.13 3.88 1j3iD1 VAL 518 HB 0.23 0.20 0.02 -0.04 2.12 2.53 1j3iD1 VAL 518 HG13 0.19 0.01 -0.17 -0.04 0.97 0.97 1j3iD1 VAL 518 HG23 0.09 -0.02 -0.22 -0.04 0.95 0.76 1j3iD1 PRO 519 HA -0.30 0.05 0.36 -0.51 4.44 4.04 1j3iD1 PRO 519 HB2 -0.53 0.05 -0.03 -0.04 2.28 1.73 1j3iD1 PRO 519 HB3 -0.42 0.01 0.01 -0.04 2.02 1.58 1j3iD1 PRO 519 HG2 -0.17 0.18 -0.08 -0.04 2.03 1.92 1j3iD1 PRO 519 HG3 -0.56 0.02 -0.05 -0.04 2.03 1.40 1j3iD1 PRO 519 HD2 0.00 0.11 -0.73 -0.04 3.68 3.03 1j3iD1 PRO 519 HD3 0.11 0.22 -0.16 -0.04 3.65 3.78 1j3iD1 PHE 520 H -0.01 0.36 -0.22 -0.55 8.34 7.91 1j3iD1 PHE 520 HA -0.04 0.06 0.49 -0.75 4.62 4.38 1j3iD1 PHE 520 HB2 0.03 0.16 0.18 -0.04 3.15 3.48 1j3iD1 PHE 520 HB3 -0.00 -0.09 0.02 -0.04 3.06 2.94 1j3iD1 PHE 520 HD2 -0.00 0.09 0.12 -0.04 7.28 7.44 1j3iD1 PHE 520 HE2 0.01 0.04 0.11 -0.04 7.38 7.49 1j3iD1 PHE 520 HZ 0.01 -0.02 0.08 -0.04 7.32 7.35 1j3iD1 ASN 521 H 0.22 0.52 -0.06 -0.55 8.53 8.66 1j3iD1 ASN 521 HA 0.14 -0.03 0.33 -0.75 4.76 4.45 1j3iD1 ASN 521 HB2 0.32 0.09 0.08 -0.04 2.88 3.33 1j3iD1 ASN 521 HB3 0.20 -0.01 -0.08 -0.04 2.79 2.87 1j3iD1 ASN 521 HD21 0.35 -0.04 -0.05 -0.04 7.03 7.25 1j3iD1 ASN 521 HD22 0.27 -0.06 -0.08 -0.04 7.74 7.83 1j3iD1 ILE 522 H 0.12 0.63 -0.15 -0.55 8.25 8.31 1j3iD1 ILE 522 HA 0.23 -0.01 0.29 -0.75 4.18 3.93 1j3iD1 ILE 522 HB -0.12 0.14 0.10 -0.04 1.89 1.97 1j3iD1 ILE 522 HG12 0.57 -0.04 -0.04 -0.04 1.49 1.94 1j3iD1 ILE 522 HG13 0.36 0.01 0.01 -0.04 1.21 1.55 1j3iD1 ILE 522 HG23 -0.44 0.00 -0.16 -0.04 0.93 0.30 1j3iD1 ILE 522 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 1j3iD1 ALA 523 H -0.09 0.33 -0.33 -0.55 8.40 7.76 1j3iD1 ALA 523 HA -0.27 0.03 0.30 -0.75 4.34 3.65 1j3iD1 ALA 523 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1j3iD1 SER 524 H 0.00 0.69 -0.01 -0.55 8.46 8.60 1j3iD1 SER 524 HA -0.07 -0.01 0.34 -0.75 4.49 4.00 1j3iD1 SER 524 HB2 -0.03 0.08 0.14 -0.04 3.95 4.11 1j3iD1 SER 524 HB3 -0.29 -0.03 -0.09 -0.04 3.93 3.48 1j3iD1 TYR 525 H -0.05 0.57 -0.07 -0.55 8.29 8.19 1j3iD1 TYR 525 HA 0.03 0.02 0.53 -0.75 4.56 4.39 1j3iD1 TYR 525 HB2 -0.66 0.12 0.02 -0.04 3.06 2.49 1j3iD1 TYR 525 HB3 -0.42 0.01 -0.03 -0.04 2.98 2.50 1j3iD1 TYR 525 HD2 -0.02 0.08 -0.03 -0.04 7.15 7.14 1j3iD1 TYR 525 HE2 -0.19 -0.02 -0.09 -0.04 6.85 6.50 1j3iD1 SER 526 H -0.29 0.41 -0.39 -0.55 8.46 7.64 1j3iD1 SER 526 HA -0.12 0.04 0.46 -0.75 4.49 4.11 1j3iD1 SER 526 HB2 -0.21 0.08 0.12 -0.04 3.95 3.90 1j3iD1 SER 526 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 1j3iD1 ILE 527 H 0.12 0.61 -0.08 -0.55 8.25 8.35 1j3iD1 ILE 527 HA 0.13 0.04 0.34 -0.75 4.18 3.93 1j3iD1 ILE 527 HB 0.02 0.12 0.17 -0.04 1.89 2.16 1j3iD1 ILE 527 HG12 -0.19 -0.03 -0.05 -0.04 1.49 1.18 1j3iD1 ILE 527 HG13 0.29 0.06 0.01 -0.04 1.21 1.53 1j3iD1 ILE 527 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1j3iD1 ILE 527 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.59 1j3iD1 PHE 528 H 0.13 0.66 -0.07 -0.55 8.34 8.50 1j3iD1 PHE 528 HA -0.00 -0.01 0.29 -0.75 4.62 4.14 1j3iD1 PHE 528 HB2 -0.15 0.05 0.06 -0.04 3.15 3.07 1j3iD1 PHE 528 HB3 -0.05 0.07 0.05 -0.04 3.06 3.09 1j3iD1 PHE 528 HD2 0.14 0.01 -0.07 -0.04 7.28 7.32 1j3iD1 PHE 528 HE2 0.07 0.01 -0.09 -0.04 7.38 7.33 1j3iD1 PHE 528 HZ -0.38 -0.00 -0.08 -0.04 7.32 6.81 1j3iD1 THR 529 H 0.14 0.50 -0.43 -0.55 8.28 7.94 1j3iD1 THR 529 HA 0.05 -0.02 0.30 -0.75 4.39 3.96 1j3iD1 THR 529 HB 0.11 0.12 0.08 -0.04 4.32 4.59 1j3iD1 THR 529 HG23 0.14 -0.02 -0.14 -0.04 1.22 1.15 1j3iD1 HIS 530 H 0.22 0.47 -0.24 -0.55 8.41 8.32 1j3iD1 HIS 530 HA 0.01 0.02 0.37 -0.75 4.63 4.27 1j3iD1 HIS 530 HB2 0.02 0.16 0.20 -0.04 3.26 3.60 1j3iD1 HIS 530 HB3 -0.02 -0.05 -0.08 -0.04 3.20 3.01 1j3iD1 HIS 530 HD2 0.16 0.23 -0.04 -0.04 6.97 7.26 1j3iD1 HIS 530 HE1 0.05 0.08 0.04 -0.04 7.75 7.87 1j3iD1 MET 531 H 0.01 0.54 -0.14 -0.55 8.47 8.33 1j3iD1 MET 531 HA -0.14 0.02 0.35 -0.75 4.52 4.00 1j3iD1 MET 531 HB2 -0.13 0.10 0.11 -0.04 2.15 2.19 1j3iD1 MET 531 HB3 -0.29 -0.05 -0.06 -0.04 2.03 1.59 1j3iD1 MET 531 HG2 -0.89 -0.03 -0.06 -0.04 2.63 1.61 1j3iD1 MET 531 HG3 -0.07 0.16 -0.07 -0.04 2.56 2.55 1j3iD1 MET 531 HE3 -0.13 -0.01 -0.09 -0.04 2.10 1.84 1j3iD1 ILE 532 H -0.28 0.62 -0.10 -0.55 8.25 7.93 1j3iD1 ILE 532 HA -0.19 -0.03 0.29 -0.75 4.18 3.50 1j3iD1 ILE 532 HB -0.35 0.08 0.00 -0.04 1.89 1.58 1j3iD1 ILE 532 HG12 -0.98 0.23 0.03 -0.04 1.49 0.72 1j3iD1 ILE 532 HG13 -0.93 -0.06 -0.11 -0.04 1.21 0.07 1j3iD1 ILE 532 HG23 -0.55 -0.01 -0.18 -0.04 0.93 0.14 1j3iD1 ILE 532 HD13 -0.47 -0.03 -0.08 -0.04 0.88 0.25 1j3iD1 ALA 533 H -0.10 0.56 -0.26 -0.55 8.40 8.05 1j3iD1 ALA 533 HA -0.08 -0.02 0.22 -0.75 4.34 3.70 1j3iD1 ALA 533 HB3 -0.05 0.02 -0.15 -0.04 1.41 1.19 1j3iD1 GLN 534 H 0.01 0.59 -0.09 -0.55 8.47 8.43 1j3iD1 GLN 534 HA 0.01 0.05 0.41 -0.75 4.36 4.07 1j3iD1 GLN 534 HB2 0.08 -0.01 0.12 -0.04 2.15 2.30 1j3iD1 GLN 534 HB3 0.17 0.04 0.12 -0.04 2.02 2.31 1j3iD1 GLN 534 HG2 0.05 0.13 -0.21 -0.04 2.40 2.33 1j3iD1 GLN 534 HG3 0.03 -0.05 0.05 -0.04 2.39 2.37 1j3iD1 GLN 534 HE21 0.02 0.24 -0.07 -0.04 6.97 7.12 1j3iD1 GLN 534 HE22 -0.03 0.46 -0.01 -0.04 7.69 8.07 1j3iD1 VAL 535 H 0.06 0.48 -0.20 -0.55 8.24 8.03 1j3iD1 VAL 535 HA -0.01 0.10 0.39 -0.75 4.13 3.85 1j3iD1 VAL 535 HB 0.00 0.00 0.00 -0.04 2.12 2.08 1j3iD1 VAL 535 HG13 0.15 -0.02 -0.43 -0.04 0.97 0.64 1j3iD1 VAL 535 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.82 1j3iD1 CYS 536 H -0.04 0.46 -0.59 -0.55 8.50 7.78 1j3iD1 CYS 536 HA -0.05 0.12 0.89 -0.75 4.58 4.78 1j3iD1 CYS 536 HB2 -0.09 0.05 -0.01 -0.04 2.97 2.89 1j3iD1 CYS 536 HB3 -0.08 -0.04 0.02 -0.04 2.97 2.82 1j3iD1 ASN 537 H -0.03 0.45 -0.17 -0.55 8.53 8.24 1j3iD1 ASN 537 HA -0.03 0.04 0.36 -0.75 4.76 4.39 1j3iD1 ASN 537 HB2 -0.04 0.17 0.07 -0.04 2.88 3.03 1j3iD1 ASN 537 HB3 -0.03 -0.10 0.21 -0.04 2.79 2.82 1j3iD1 ASN 537 HD21 -0.03 -0.04 -0.08 -0.04 7.03 6.84 1j3iD1 ASN 537 HD22 -0.03 0.05 -0.22 -0.04 7.74 7.50 1j3iD1 LEU 538 H -0.03 0.52 -0.06 -0.55 8.37 8.25 1j3iD1 LEU 538 HA -0.04 0.22 0.86 -0.75 4.35 4.63 1j3iD1 LEU 538 HB2 -0.05 -0.08 -0.15 -0.04 1.64 1.32 1j3iD1 LEU 538 HB3 -0.04 -0.07 -0.15 -0.04 1.64 1.34 1j3iD1 LEU 538 HG -0.05 0.26 -0.53 -0.04 1.64 1.27 1j3iD1 LEU 538 HD13 -0.06 -0.02 -0.20 -0.04 0.93 0.61 1j3iD1 LEU 538 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1j3iD1 GLN 539 H -0.03 0.58 0.34 -0.55 8.47 8.82 1j3iD1 GLN 539 HA -0.03 0.21 0.95 -0.75 4.36 4.73 1j3iD1 GLN 539 HB2 -0.02 0.01 0.16 -0.04 2.15 2.27 1j3iD1 GLN 539 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 1j3iD1 GLN 539 HG2 -0.02 0.03 -0.06 -0.04 2.40 2.31 1j3iD1 GLN 539 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1j3iD1 GLN 539 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.81 1j3iD1 GLN 539 HE22 -0.02 -0.00 -0.26 -0.04 7.69 7.37 1j3iD1 PRO 540 HA -0.05 0.13 0.63 -0.51 4.44 4.64 1j3iD1 PRO 540 HB2 -0.28 -0.01 -0.11 -0.04 2.28 1.84 1j3iD1 PRO 540 HB3 -0.30 0.02 -0.05 -0.04 2.02 1.65 1j3iD1 PRO 540 HG2 -0.19 0.05 0.02 -0.04 2.03 1.88 1j3iD1 PRO 540 HG3 -0.64 0.03 0.06 -0.04 2.03 1.43 1j3iD1 PRO 540 HD2 -0.06 0.10 0.26 -0.04 3.68 3.94 1j3iD1 PRO 540 HD3 -0.11 0.17 0.14 -0.04 3.65 3.81 1j3iD1 ALA 541 H 0.03 0.67 0.23 -0.55 8.40 8.79 1j3iD1 ALA 541 HA 0.01 0.14 0.88 -0.75 4.34 4.62 1j3iD1 ALA 541 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.40 1j3iD1 GLN 542 H 0.08 0.15 0.18 -0.55 8.47 8.34 1j3iD1 GLN 542 HA 0.08 0.32 1.43 -0.75 4.36 5.44 1j3iD1 GLN 542 HB2 0.04 -0.03 0.09 -0.04 2.15 2.21 1j3iD1 GLN 542 HB3 0.02 0.02 -0.10 -0.04 2.02 1.92 1j3iD1 GLN 542 HG2 0.03 0.02 -0.18 -0.04 2.40 2.22 1j3iD1 GLN 542 HG3 0.04 -0.03 -0.13 -0.04 2.39 2.22 1j3iD1 GLN 542 HE21 -0.03 0.02 -0.10 -0.04 6.97 6.82 1j3iD1 GLN 542 HE22 -0.00 -0.01 -0.16 -0.04 7.69 7.48 1j3iD1 PHE 543 H 0.22 0.58 0.42 -0.55 8.34 9.01 1j3iD1 PHE 543 HA 0.08 0.21 0.98 -0.75 4.62 5.14 1j3iD1 PHE 543 HB2 0.12 0.04 0.06 -0.04 3.15 3.34 1j3iD1 PHE 543 HB3 0.20 -0.06 0.22 -0.04 3.06 3.38 1j3iD1 PHE 543 HD2 0.17 0.02 -0.05 -0.04 7.28 7.38 1j3iD1 PHE 543 HE2 0.00 -0.06 -0.14 -0.04 7.38 7.14 1j3iD1 PHE 543 HZ -0.45 -0.06 -0.14 -0.04 7.32 6.63 1j3iD1 ILE 544 H -0.23 1.04 0.43 -0.55 8.25 8.94 1j3iD1 ILE 544 HA -0.30 0.22 1.07 -0.75 4.18 4.42 1j3iD1 ILE 544 HB -0.14 -0.03 0.15 -0.04 1.89 1.83 1j3iD1 ILE 544 HG12 -0.11 -0.00 -0.12 -0.04 1.49 1.22 1j3iD1 ILE 544 HG13 -0.07 -0.07 -0.39 -0.04 1.21 0.64 1j3iD1 ILE 544 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.64 1j3iD1 ILE 544 HD13 -0.08 0.00 -0.13 -0.04 0.88 0.63 1j3iD1 HIS 545 H -0.26 0.68 0.31 -0.55 8.41 8.60 1j3iD1 HIS 545 HA -0.30 0.19 0.98 -0.75 4.63 4.75 1j3iD1 HIS 545 HB2 -0.27 0.01 -0.03 -0.04 3.26 2.92 1j3iD1 HIS 545 HB3 -0.05 -0.08 0.15 -0.04 3.20 3.18 1j3iD1 HIS 545 HD2 -0.04 0.23 -0.12 -0.04 6.97 7.00 1j3iD1 HIS 545 HE1 0.18 -0.09 -0.13 -0.04 7.75 7.68 1j3iD1 VAL 546 H 0.05 0.63 0.34 -0.55 8.24 8.72 1j3iD1 VAL 546 HA -0.07 0.29 1.04 -0.75 4.13 4.63 1j3iD1 VAL 546 HB -0.01 -0.10 0.14 -0.04 2.12 2.10 1j3iD1 VAL 546 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 1j3iD1 VAL 546 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.79 1j3iD1 LEU 547 H -0.12 0.75 0.32 -0.55 8.37 8.78 1j3iD1 LEU 547 HA -0.22 0.15 0.90 -0.75 4.35 4.43 1j3iD1 LEU 547 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 1j3iD1 LEU 547 HB3 -0.07 -0.02 -0.18 -0.04 1.64 1.33 1j3iD1 LEU 547 HG -0.26 0.08 -0.28 -0.04 1.64 1.14 1j3iD1 LEU 547 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.56 1j3iD1 LEU 547 HD23 -0.54 0.00 -0.26 -0.04 0.89 0.05 1j3iD1 GLY 548 H -0.24 0.65 0.16 -0.55 8.43 8.44 1j3iD1 GLY 548 HA2 -0.34 0.10 0.71 -0.51 4.01 3.97 1j3iD1 GLY 548 HA3 -0.07 0.04 0.44 -0.51 4.01 3.92 1j3iD1 ASN 549 H 0.17 0.56 0.19 -0.55 8.53 8.91 1j3iD1 ASN 549 HA 0.36 0.18 0.65 -0.75 4.76 5.19 1j3iD1 ASN 549 HB2 0.21 0.03 0.19 -0.04 2.88 3.26 1j3iD1 ASN 549 HB3 0.20 -0.02 0.38 -0.04 2.79 3.31 1j3iD1 ASN 549 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.92 1j3iD1 ASN 549 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 1j3iD1 ALA 550 H 0.17 0.71 0.38 -0.55 8.40 9.11 1j3iD1 ALA 550 HA -0.11 0.04 0.86 -0.75 4.34 4.37 1j3iD1 ALA 550 HB3 0.15 -0.00 -0.05 -0.04 1.41 1.46 1j3iD1 HIS 551 H -0.56 0.62 0.39 -0.55 8.41 8.32 1j3iD1 HIS 551 HA -0.05 0.34 1.21 -0.75 4.63 5.38 1j3iD1 HIS 551 HB2 -0.24 -0.01 -0.11 -0.04 3.26 2.86 1j3iD1 HIS 551 HB3 -0.09 0.05 -0.22 -0.04 3.20 2.89 1j3iD1 HIS 551 HD2 -0.57 -0.13 -0.22 -0.04 6.97 6.00 1j3iD1 HIS 551 HE1 0.03 -0.01 -0.13 -0.04 7.75 7.60 1j3iD1 VAL 552 H -0.01 0.76 0.37 -0.55 8.24 8.81 1j3iD1 VAL 552 HA 0.03 -0.06 0.91 -0.75 4.13 4.25 1j3iD1 VAL 552 HB -0.01 0.08 0.10 -0.04 2.12 2.25 1j3iD1 VAL 552 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 1j3iD1 VAL 552 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.76 1j3iD1 TYR 553 H 0.09 0.03 0.13 -0.55 8.29 7.98 1j3iD1 TYR 553 HA -0.04 0.27 0.75 -0.75 4.56 4.78 1j3iD1 TYR 553 HB2 -0.66 -0.05 0.10 -0.04 3.06 2.42 1j3iD1 TYR 553 HB3 -0.27 -0.02 0.01 -0.04 2.98 2.65 1j3iD1 TYR 553 HD2 -0.06 0.05 -0.02 -0.04 7.15 7.07 1j3iD1 TYR 553 HE2 0.03 -0.08 -0.08 -0.04 6.85 6.69 1j3iD1 ASN 554 H 0.09 0.68 0.22 -0.55 8.53 8.97 1j3iD1 ASN 554 HA 0.05 0.08 0.36 -0.75 4.76 4.50 1j3iD1 ASN 554 HB2 0.05 0.17 0.14 -0.04 2.88 3.20 1j3iD1 ASN 554 HB3 0.04 -0.04 0.06 -0.04 2.79 2.81 1j3iD1 ASN 554 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.87 1j3iD1 ASN 554 HD22 0.03 0.27 0.14 -0.04 7.74 8.13 1j3iD1 ASN 555 H 0.04 0.11 -0.31 -0.55 8.53 7.83 1j3iD1 ASN 555 HA 0.06 -0.09 0.50 -0.75 4.76 4.48 1j3iD1 ASN 555 HB2 0.06 0.04 -0.05 -0.04 2.88 2.89 1j3iD1 ASN 555 HB3 0.02 0.04 0.06 -0.04 2.79 2.86 1j3iD1 ASN 555 HD21 -0.10 -0.06 -0.09 -0.04 7.03 6.74 1j3iD1 ASN 555 HD22 0.02 0.12 -0.11 -0.04 7.74 7.74 1j3iD1 HIS 556 H 0.14 0.65 -0.47 -0.55 8.41 8.18 1j3iD1 HIS 556 HA 0.06 0.36 0.86 -0.75 4.63 5.16 1j3iD1 HIS 556 HB2 0.12 0.08 0.07 -0.04 3.26 3.49 1j3iD1 HIS 556 HB3 0.09 -0.04 0.06 -0.04 3.20 3.26 1j3iD1 HIS 556 HD2 0.19 -0.20 0.03 -0.04 6.97 6.95 1j3iD1 HIS 556 HE1 0.03 0.00 -0.26 -0.04 7.75 7.48 1j3iD1 ILE 557 H 0.12 0.33 -0.11 -0.55 8.25 8.03 1j3iD1 ILE 557 HA 0.09 0.00 0.31 -0.75 4.18 3.83 1j3iD1 ILE 557 HB 0.05 0.08 0.15 -0.04 1.89 2.13 1j3iD1 ILE 557 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.43 1j3iD1 ILE 557 HG13 0.07 -0.02 0.01 -0.04 1.21 1.22 1j3iD1 ILE 557 HG23 0.04 0.02 -0.15 -0.04 0.93 0.81 1j3iD1 ILE 557 HD13 0.03 0.02 -0.01 -0.04 0.88 0.89 1j3iD1 ASP 558 H 0.06 0.17 -0.20 -0.55 8.40 7.88 1j3iD1 ASP 558 HA 0.01 0.09 0.42 -0.75 4.63 4.40 1j3iD1 ASP 558 HB2 0.03 0.08 0.05 -0.04 2.71 2.83 1j3iD1 ASP 558 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 1j3iD1 SER 559 H 0.05 0.20 -0.15 -0.55 8.46 8.01 1j3iD1 SER 559 HA 0.01 0.05 0.43 -0.75 4.49 4.23 1j3iD1 SER 559 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 1j3iD1 SER 559 HB3 -0.01 -0.05 -0.03 -0.04 3.93 3.80 1j3iD1 LEU 560 H 0.05 0.50 -0.23 -0.55 8.37 8.14 1j3iD1 LEU 560 HA 0.03 0.02 0.44 -0.75 4.35 4.09 1j3iD1 LEU 560 HB2 0.06 0.12 0.02 -0.04 1.64 1.81 1j3iD1 LEU 560 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.57 1j3iD1 LEU 560 HG 0.06 0.08 -0.02 -0.04 1.64 1.72 1j3iD1 LEU 560 HD13 0.08 -0.05 -0.13 -0.04 0.93 0.79 1j3iD1 LEU 560 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1j3iD1 LYS 561 H 0.04 0.42 -0.25 -0.55 8.42 8.07 1j3iD1 LYS 561 HA 0.16 0.02 0.39 -0.75 4.32 4.13 1j3iD1 LYS 561 HB2 -0.03 0.16 0.23 -0.04 1.87 2.18 1j3iD1 LYS 561 HB3 -0.12 0.03 0.05 -0.04 1.79 1.71 1j3iD1 LYS 561 HG2 -0.24 -0.04 -0.01 -0.04 1.46 1.13 1j3iD1 LYS 561 HG3 0.02 0.14 0.04 -0.04 1.46 1.61 1j3iD1 LYS 561 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 1j3iD1 LYS 561 HD3 -0.20 -0.02 0.03 -0.04 1.68 1.46 1j3iD1 LYS 561 HE2 -0.29 -0.04 -0.02 -0.04 2.99 2.59 1j3iD1 LYS 561 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 1j3iD1 ILE 562 H 0.00 0.36 -0.13 -0.55 8.25 7.93 1j3iD1 ILE 562 HA -0.01 0.02 0.38 -0.75 4.18 3.82 1j3iD1 ILE 562 HB -0.00 0.17 0.21 -0.04 1.89 2.23 1j3iD1 ILE 562 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.45 1j3iD1 ILE 562 HG13 -0.01 0.05 0.11 -0.04 1.21 1.32 1j3iD1 ILE 562 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 1j3iD1 ILE 562 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1j3iD1 GLN 563 H 0.00 0.46 -0.11 -0.55 8.47 8.27 1j3iD1 GLN 563 HA -0.06 0.07 0.37 -0.75 4.36 4.00 1j3iD1 GLN 563 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 1j3iD1 GLN 563 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1j3iD1 GLN 563 HG2 0.01 -0.04 -0.16 -0.04 2.40 2.17 1j3iD1 GLN 563 HG3 -0.03 0.20 -0.01 -0.04 2.39 2.51 1j3iD1 GLN 563 HE21 0.06 -0.02 -0.13 -0.04 6.97 6.84 1j3iD1 GLN 563 HE22 0.04 -0.12 -0.17 -0.04 7.69 7.40 1j3iD1 LEU 564 H 0.04 0.62 -0.17 -0.55 8.37 8.31 1j3iD1 LEU 564 HA 0.01 0.01 0.48 -0.75 4.35 4.09 1j3iD1 LEU 564 HB2 0.12 0.17 0.16 -0.04 1.64 2.05 1j3iD1 LEU 564 HB3 -0.07 -0.07 0.03 -0.04 1.64 1.50 1j3iD1 LEU 564 HG -0.25 -0.04 0.06 -0.04 1.64 1.37 1j3iD1 LEU 564 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.80 1j3iD1 LEU 564 HD23 -0.36 -0.02 -0.07 -0.04 0.89 0.40 1j3iD1 ASN 565 H 0.04 0.49 -0.46 -0.55 8.53 8.05 1j3iD1 ASN 565 HA 0.13 0.01 0.75 -0.75 4.76 4.89 1j3iD1 ASN 565 HB2 0.02 0.21 0.14 -0.04 2.88 3.22 1j3iD1 ASN 565 HB3 0.04 -0.13 0.22 -0.04 2.79 2.88 1j3iD1 ASN 565 HD21 0.04 0.34 0.25 -0.04 7.03 7.61 1j3iD1 ASN 565 HD22 0.03 0.19 0.09 -0.04 7.74 8.01 1j3iD1 ARG 566 H -0.06 0.41 -0.37 -0.55 8.46 7.88 1j3iD1 ARG 566 HA -0.19 0.07 0.80 -0.75 4.34 4.26 1j3iD1 ARG 566 HB2 -0.33 0.15 0.15 -0.04 1.90 1.84 1j3iD1 ARG 566 HB3 -1.02 -0.06 0.02 -0.04 1.80 0.70 1j3iD1 ARG 566 HG2 -0.20 -0.05 -0.06 -0.04 1.67 1.32 1j3iD1 ARG 566 HG3 -0.14 0.22 -0.03 -0.04 1.67 1.69 1j3iD1 ARG 566 HD2 -0.18 0.12 0.07 -0.04 3.22 3.20 1j3iD1 ARG 566 HD3 -0.52 -0.08 0.02 -0.04 3.22 2.60 1j3iD1 ILE 567 H -0.14 0.13 0.09 -0.55 8.25 7.79 1j3iD1 ILE 567 HA -0.09 0.20 0.85 -0.75 4.18 4.38 1j3iD1 ILE 567 HB -0.09 -0.04 0.10 -0.04 1.89 1.83 1j3iD1 ILE 567 HG12 0.01 0.05 -0.14 -0.04 1.49 1.36 1j3iD1 ILE 567 HG13 -0.03 -0.04 -0.26 -0.04 1.21 0.84 1j3iD1 ILE 567 HG23 -0.05 0.04 -0.06 -0.04 0.93 0.82 1j3iD1 ILE 567 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1j3iD1 PRO 568 HA -0.31 -0.00 0.29 -0.51 4.44 3.91 1j3iD1 PRO 568 HB2 -1.30 0.00 -0.06 -0.04 2.28 0.88 1j3iD1 PRO 568 HB3 -0.87 -0.06 0.07 -0.04 2.02 1.11 1j3iD1 PRO 568 HG2 -0.83 -0.07 0.01 -0.04 2.03 1.10 1j3iD1 PRO 568 HG3 -0.52 0.03 0.01 -0.04 2.03 1.52 1j3iD1 PRO 568 HD2 -0.17 0.06 0.16 -0.04 3.68 3.69 1j3iD1 PRO 568 HD3 -0.27 0.37 0.30 -0.04 3.65 4.02 1j3iD1 TYR 569 H -0.10 0.09 0.15 -0.55 8.29 7.88 1j3iD1 TYR 569 HA -0.03 0.14 0.70 -0.75 4.56 4.61 1j3iD1 TYR 569 HB2 -0.03 0.12 0.03 -0.04 3.06 3.14 1j3iD1 TYR 569 HB3 -0.03 0.05 0.09 -0.04 2.98 3.05 1j3iD1 TYR 569 HD2 -0.10 0.03 -0.07 -0.04 7.15 6.97 1j3iD1 TYR 569 HE2 -0.59 -0.05 -0.21 -0.04 6.85 5.96 1j3iD1 PRO 570 HA 0.09 -0.07 0.49 -0.51 4.44 4.44 1j3iD1 PRO 570 HB2 0.13 0.16 0.06 -0.04 2.28 2.59 1j3iD1 PRO 570 HB3 0.09 -0.03 0.14 -0.04 2.02 2.18 1j3iD1 PRO 570 HG2 0.11 0.07 0.12 -0.04 2.03 2.30 1j3iD1 PRO 570 HG3 0.09 0.01 0.10 -0.04 2.03 2.19 1j3iD1 PRO 570 HD2 0.20 0.06 0.23 -0.04 3.68 4.14 1j3iD1 PRO 570 HD3 0.13 0.10 0.17 -0.04 3.65 4.01 1j3iD1 PHE 571 H 0.08 -0.04 0.21 -0.55 8.34 8.04 1j3iD1 PHE 571 HA 0.20 0.11 0.48 -0.75 4.62 4.66 1j3iD1 PHE 571 HB2 0.08 -0.07 0.11 -0.04 3.15 3.23 1j3iD1 PHE 571 HB3 0.19 0.22 0.10 -0.04 3.06 3.53 1j3iD1 PHE 571 HD2 -0.43 0.14 0.00 -0.04 7.28 6.95 1j3iD1 PHE 571 HE2 -0.15 -0.07 -0.22 -0.04 7.38 6.90 1j3iD1 PHE 571 HZ 0.07 -0.07 -0.18 -0.04 7.32 7.10 1j3iD1 PRO 572 HA 0.23 0.25 0.60 -0.51 4.44 5.00 1j3iD1 PRO 572 HB2 0.16 -0.01 0.07 -0.04 2.28 2.47 1j3iD1 PRO 572 HB3 0.32 -0.06 -0.24 -0.04 2.02 2.00 1j3iD1 PRO 572 HG2 0.26 -0.03 -0.01 -0.04 2.03 2.21 1j3iD1 PRO 572 HG3 0.07 -0.04 0.04 -0.04 2.03 2.06 1j3iD1 PRO 572 HD2 0.41 0.09 0.35 -0.04 3.68 4.49 1j3iD1 PRO 572 HD3 0.52 0.17 0.23 -0.04 3.65 4.53 1j3iD1 THR 573 H 0.12 0.49 0.35 -0.55 8.28 8.69 1j3iD1 THR 573 HA 0.18 0.10 0.78 -0.75 4.39 4.71 1j3iD1 THR 573 HB 0.09 0.06 0.05 -0.04 4.32 4.48 1j3iD1 THR 573 HG23 0.14 0.03 -0.18 -0.04 1.22 1.18 1j3iD1 LEU 574 H -0.03 0.27 0.12 -0.55 8.37 8.18 1j3iD1 LEU 574 HA -0.26 0.23 1.12 -0.75 4.35 4.68 1j3iD1 LEU 574 HB2 -1.17 -0.06 -0.05 -0.04 1.64 0.32 1j3iD1 LEU 574 HB3 -0.61 0.04 0.07 -0.04 1.64 1.10 1j3iD1 LEU 574 HG -0.35 0.05 -0.53 -0.04 1.64 0.76 1j3iD1 LEU 574 HD13 -0.33 0.01 -0.10 -0.04 0.93 0.48 1j3iD1 LEU 574 HD23 -0.72 -0.01 -0.10 -0.04 0.89 0.02 1j3iD1 LYS 575 H -0.12 0.72 0.37 -0.55 8.42 8.84 1j3iD1 LYS 575 HA -0.05 0.21 1.01 -0.75 4.32 4.75 1j3iD1 LYS 575 HB2 -0.02 -0.00 -0.09 -0.04 1.87 1.72 1j3iD1 LYS 575 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.75 1j3iD1 LYS 575 HG2 -0.03 0.06 -0.37 -0.04 1.46 1.08 1j3iD1 LYS 575 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1j3iD1 LYS 575 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 1j3iD1 LYS 575 HD3 -0.01 -0.06 -0.11 -0.04 1.68 1.46 1j3iD1 LYS 575 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 1j3iD1 LYS 575 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1j3iD1 LEU 576 H -0.04 0.24 0.17 -0.55 8.37 8.19 1j3iD1 LEU 576 HA -0.20 0.34 1.06 -0.75 4.35 4.80 1j3iD1 LEU 576 HB2 -0.00 0.02 -0.01 -0.04 1.64 1.61 1j3iD1 LEU 576 HB3 -0.02 0.06 0.00 -0.04 1.64 1.64 1j3iD1 LEU 576 HG -0.10 -0.04 -0.19 -0.04 1.64 1.28 1j3iD1 LEU 576 HD13 -0.02 0.00 -0.20 -0.04 0.93 0.66 1j3iD1 LEU 576 HD23 -0.44 -0.01 -0.10 -0.04 0.89 0.31 1j3iD1 ASN 577 H -0.11 0.44 0.28 -0.55 8.53 8.58 1j3iD1 ASN 577 HA -0.04 0.08 0.46 -0.75 4.76 4.51 1j3iD1 ASN 577 HB2 -0.05 0.06 0.16 -0.04 2.88 3.01 1j3iD1 ASN 577 HB3 -0.08 -0.04 0.25 -0.04 2.79 2.88 1j3iD1 ASN 577 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.93 1j3iD1 ASN 577 HD22 -0.04 0.01 -0.00 -0.04 7.74 7.66 1j3iD1 PRO 578 HA -0.02 0.16 0.36 -0.51 4.44 4.43 1j3iD1 PRO 578 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.17 1j3iD1 PRO 578 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 1j3iD1 PRO 578 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.05 1j3iD1 PRO 578 HG3 -0.01 0.12 0.14 -0.04 2.03 2.24 1j3iD1 PRO 578 HD2 -0.03 0.01 0.19 -0.04 3.68 3.81 1j3iD1 PRO 578 HD3 -0.03 0.16 0.34 -0.04 3.65 4.08 1j3iD1 ASP 579 H -0.06 -0.01 -0.40 -0.55 8.40 7.39 1j3iD1 ASP 579 HA -0.06 0.16 0.52 -0.75 4.63 4.49 1j3iD1 ASP 579 HB2 -0.07 -0.03 -0.01 -0.04 2.71 2.55 1j3iD1 ASP 579 HB3 -0.06 -0.00 0.02 -0.04 2.70 2.61 1j3iD1 ILE 580 H -0.17 0.26 -0.24 -0.55 8.25 7.56 1j3iD1 ILE 580 HA -0.28 -0.05 0.39 -0.75 4.18 3.49 1j3iD1 ILE 580 HB -0.74 0.11 0.05 -0.04 1.89 1.27 1j3iD1 ILE 580 HG12 -0.23 0.09 0.08 -0.04 1.49 1.39 1j3iD1 ILE 580 HG13 -0.44 -0.07 0.01 -0.04 1.21 0.67 1j3iD1 ILE 580 HG23 -1.42 -0.03 -0.23 -0.04 0.93 -0.79 1j3iD1 ILE 580 HD13 -0.20 0.00 -0.12 -0.04 0.88 0.52 1j3iD1 LYS 581 H -0.17 0.05 0.23 -0.55 8.42 7.97 1j3iD1 LYS 581 HA -0.09 0.29 0.77 -0.75 4.32 4.53 1j3iD1 LYS 581 HB2 -0.07 -0.09 0.02 -0.04 1.87 1.69 1j3iD1 LYS 581 HB3 -0.06 0.04 0.12 -0.04 1.79 1.85 1j3iD1 LYS 581 HG2 -0.09 0.30 0.01 -0.04 1.46 1.64 1j3iD1 LYS 581 HG3 -0.06 -0.08 0.01 -0.04 1.46 1.29 1j3iD1 LYS 581 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1j3iD1 LYS 581 HD3 -0.07 0.13 -0.40 -0.04 1.68 1.30 1j3iD1 LYS 581 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1j3iD1 LYS 581 HE3 -0.04 -0.11 -0.01 -0.04 2.99 2.79 1j3iD1 ASN 582 H -0.19 0.06 0.04 -0.55 8.53 7.90 1j3iD1 ASN 582 HA -0.02 0.30 0.93 -0.75 4.76 5.21 1j3iD1 ASN 582 HB2 -0.05 -0.07 0.08 -0.04 2.88 2.79 1j3iD1 ASN 582 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.76 1j3iD1 ASN 582 HD21 -0.04 0.07 -0.08 -0.04 7.03 6.94 1j3iD1 ASN 582 HD22 -0.05 -0.06 -0.04 -0.04 7.74 7.55 1j3iD1 ILE 583 H 0.05 0.26 0.08 -0.55 8.25 8.09 1j3iD1 ILE 583 HA 0.38 0.11 0.27 -0.75 4.18 4.18 1j3iD1 ILE 583 HB 0.08 0.08 0.05 -0.04 1.89 2.07 1j3iD1 ILE 583 HG12 0.16 -0.00 -0.07 -0.04 1.49 1.54 1j3iD1 ILE 583 HG13 0.26 -0.00 -0.10 -0.04 1.21 1.33 1j3iD1 ILE 583 HG23 0.09 0.00 -0.10 -0.04 0.93 0.89 1j3iD1 ILE 583 HD13 0.19 0.01 -0.10 -0.04 0.88 0.93 1j3iD1 GLU 584 H 0.08 0.02 -0.41 -0.55 8.60 7.74 1j3iD1 GLU 584 HA 0.16 0.17 0.51 -0.75 4.29 4.38 1j3iD1 GLU 584 HB2 0.05 -0.05 0.01 -0.04 2.09 2.06 1j3iD1 GLU 584 HB3 0.07 0.03 0.00 -0.04 1.99 2.05 1j3iD1 GLU 584 HG2 0.09 0.06 -0.01 -0.04 2.34 2.44 1j3iD1 GLU 584 HG3 0.11 -0.01 -0.11 -0.04 2.34 2.29 1j3iD1 ASP 585 H -0.03 0.49 -0.24 -0.55 8.40 8.07 1j3iD1 ASP 585 HA 0.01 0.22 0.76 -0.75 4.63 4.87 1j3iD1 ASP 585 HB2 -0.23 -0.01 0.04 -0.04 2.71 2.47 1j3iD1 ASP 585 HB3 -0.10 -0.02 0.11 -0.04 2.70 2.65 1j3iD1 PHE 586 H 0.23 0.21 -0.25 -0.55 8.34 7.97 1j3iD1 PHE 586 HA 0.01 0.01 0.49 -0.75 4.62 4.37 1j3iD1 PHE 586 HB2 0.18 0.05 0.02 -0.04 3.15 3.36 1j3iD1 PHE 586 HB3 0.24 -0.02 -0.07 -0.04 3.06 3.18 1j3iD1 PHE 586 HD2 -0.15 0.09 0.01 -0.04 7.28 7.18 1j3iD1 PHE 586 HE2 -0.12 0.02 -0.12 -0.04 7.38 7.12 1j3iD1 PHE 586 HZ -0.06 0.12 -0.08 -0.04 7.32 7.26 1j3iD1 THR 587 H 0.22 0.16 0.24 -0.55 8.28 8.35 1j3iD1 THR 587 HA 0.17 0.23 0.75 -0.75 4.39 4.79 1j3iD1 THR 587 HB 0.09 -0.06 0.13 -0.04 4.32 4.43 1j3iD1 THR 587 HG23 0.06 0.09 -0.15 -0.04 1.22 1.19 1j3iD1 ILE 588 H 0.11 0.19 0.11 -0.55 8.25 8.12 1j3iD1 ILE 588 HA 0.15 0.08 0.32 -0.75 4.18 3.97 1j3iD1 ILE 588 HB 0.02 0.02 0.13 -0.04 1.89 2.02 1j3iD1 ILE 588 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 1j3iD1 ILE 588 HG13 0.02 0.05 -0.06 -0.04 1.21 1.18 1j3iD1 ILE 588 HG23 0.04 0.02 0.01 -0.04 0.93 0.95 1j3iD1 ILE 588 HD13 -0.10 -0.02 0.08 -0.04 0.88 0.80 1j3iD1 SER 589 H 0.10 0.06 -0.25 -0.55 8.46 7.83 1j3iD1 SER 589 HA 0.09 0.18 0.52 -0.75 4.49 4.52 1j3iD1 SER 589 HB2 0.04 0.05 0.13 -0.04 3.95 4.13 1j3iD1 SER 589 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 1j3iD1 ASP 590 H 0.19 0.48 -0.34 -0.55 8.40 8.18 1j3iD1 ASP 590 HA -0.02 0.11 0.61 -0.75 4.63 4.58 1j3iD1 ASP 590 HB2 -0.01 0.13 0.17 -0.04 2.71 2.96 1j3iD1 ASP 590 HB3 -0.11 -0.05 0.26 -0.04 2.70 2.75 1j3iD1 PHE 591 H 0.27 0.26 -0.41 -0.55 8.34 7.90 1j3iD1 PHE 591 HA -0.05 0.34 1.17 -0.75 4.62 5.33 1j3iD1 PHE 591 HB2 -0.06 0.00 0.04 -0.04 3.15 3.09 1j3iD1 PHE 591 HB3 -0.13 -0.04 -0.06 -0.04 3.06 2.79 1j3iD1 PHE 591 HD2 -0.09 0.05 -0.09 -0.04 7.28 7.11 1j3iD1 PHE 591 HE2 -0.09 0.01 -0.20 -0.04 7.38 7.06 1j3iD1 PHE 591 HZ -0.29 0.01 -0.14 -0.04 7.32 6.86 1j3iD1 THR 592 H -0.01 0.56 0.29 -0.55 8.28 8.57 1j3iD1 THR 592 HA 0.02 0.12 0.92 -0.75 4.39 4.69 1j3iD1 THR 592 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 1j3iD1 THR 592 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 1j3iD1 ILE 593 H -0.02 0.17 0.16 -0.55 8.25 8.01 1j3iD1 ILE 593 HA -0.13 0.26 0.96 -0.75 4.18 4.51 1j3iD1 ILE 593 HB -0.03 -0.06 0.18 -0.04 1.89 1.94 1j3iD1 ILE 593 HG12 -0.17 -0.07 -0.13 -0.04 1.49 1.08 1j3iD1 ILE 593 HG13 -0.16 -0.05 -0.05 -0.04 1.21 0.91 1j3iD1 ILE 593 HG23 -0.07 0.00 -0.14 -0.04 0.93 0.69 1j3iD1 ILE 593 HD13 -0.52 0.04 -0.08 -0.04 0.88 0.28 1j3iD1 GLN 594 H 0.01 0.76 0.34 -0.55 8.47 9.03 1j3iD1 GLN 594 HA 0.06 0.17 1.17 -0.75 4.36 5.02 1j3iD1 GLN 594 HB2 0.04 0.03 0.05 -0.04 2.15 2.22 1j3iD1 GLN 594 HB3 0.05 0.00 0.01 -0.04 2.02 2.04 1j3iD1 GLN 594 HG2 0.03 0.01 -0.14 -0.04 2.40 2.25 1j3iD1 GLN 594 HG3 0.01 -0.03 -0.39 -0.04 2.39 1.93 1j3iD1 GLN 594 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 1j3iD1 GLN 594 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.57 1j3iD1 ASN 595 H 0.08 0.14 0.17 -0.55 8.53 8.38 1j3iD1 ASN 595 HA 0.08 0.03 0.30 -0.75 4.76 4.41 1j3iD1 ASN 595 HB2 0.11 0.14 -0.11 -0.04 2.88 2.98 1j3iD1 ASN 595 HB3 0.09 0.06 0.19 -0.04 2.79 3.09 1j3iD1 ASN 595 HD21 0.05 0.00 -0.05 -0.04 7.03 6.99 1j3iD1 ASN 595 HD22 0.07 0.04 -0.17 -0.04 7.74 7.64 1j3iD1 TYR 596 H 0.23 0.04 -0.14 -0.55 8.29 7.87 1j3iD1 TYR 596 HA 0.13 0.18 0.55 -0.75 4.56 4.67 1j3iD1 TYR 596 HB2 0.11 -0.03 -0.06 -0.04 3.06 3.03 1j3iD1 TYR 596 HB3 0.11 -0.05 0.11 -0.04 2.98 3.10 1j3iD1 TYR 596 HD2 0.13 0.00 0.01 -0.04 7.15 7.26 1j3iD1 TYR 596 HE2 -0.03 0.10 -0.02 -0.04 6.85 6.85 1j3iD1 VAL 597 H 0.12 0.40 0.23 -0.55 8.24 8.43 1j3iD1 VAL 597 HA -0.36 0.07 0.79 -0.75 4.13 3.88 1j3iD1 VAL 597 HB -0.12 0.10 0.13 -0.04 2.12 2.19 1j3iD1 VAL 597 HG13 -0.83 -0.01 -0.08 -0.04 0.97 0.01 1j3iD1 VAL 597 HG23 -0.11 0.02 -0.16 -0.04 0.95 0.67 1j3iD1 HIS 598 H -0.87 0.21 0.14 -0.55 8.41 7.35 1j3iD1 HIS 598 HA 0.06 0.19 0.84 -0.75 4.63 4.96 1j3iD1 HIS 598 HB2 -0.13 0.07 -0.07 -0.04 3.26 3.09 1j3iD1 HIS 598 HB3 -0.77 0.02 -0.22 -0.04 3.20 2.19 1j3iD1 HIS 598 HD2 -1.05 0.03 -0.23 -0.04 6.97 5.67 1j3iD1 HIS 598 HE1 -0.12 -0.10 -0.10 -0.04 7.75 7.39 1j3iD1 HIS 599 H 0.32 0.51 0.09 -0.55 8.41 8.79 1j3iD1 HIS 599 HA 0.11 0.06 0.48 -0.75 4.63 4.52 1j3iD1 HIS 599 HB2 0.06 -0.01 -0.28 -0.04 3.26 2.99 1j3iD1 HIS 599 HB3 0.05 -0.02 0.03 -0.04 3.20 3.21 1j3iD1 HIS 599 HD2 -0.07 0.11 -0.10 -0.04 6.97 6.86 1j3iD1 HIS 599 HE1 -0.10 -0.05 0.03 -0.04 7.75 7.59 1j3iD1 GLU 600 H 0.15 0.10 0.09 -0.55 8.60 8.39 1j3iD1 GLU 600 HA 0.12 0.08 0.47 -0.75 4.29 4.20 1j3iD1 GLU 600 HB2 0.05 -0.05 0.13 -0.04 2.09 2.17 1j3iD1 GLU 600 HB3 0.05 -0.00 0.11 -0.04 1.99 2.10 1j3iD1 GLU 600 HG2 0.07 -0.03 0.05 -0.04 2.34 2.39 1j3iD1 GLU 600 HG3 0.04 0.18 -0.19 -0.04 2.34 2.33 1j3iD1 LYS 601 H 0.02 0.08 0.15 -0.55 8.42 8.12 1j3iD1 LYS 601 HA -0.04 -0.17 0.49 -0.75 4.32 3.85 1j3iD1 LYS 601 HB2 -0.07 0.04 0.10 -0.04 1.87 1.90 1j3iD1 LYS 601 HB3 -0.05 -0.00 0.15 -0.04 1.79 1.84 1j3iD1 LYS 601 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 1j3iD1 LYS 601 HG3 0.01 0.01 -0.26 -0.04 1.46 1.18 1j3iD1 LYS 601 HD2 -0.00 -0.00 -0.48 -0.04 1.69 1.16 1j3iD1 LYS 601 HD3 0.01 0.00 -0.11 -0.04 1.68 1.54 1j3iD1 LYS 601 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 1j3iD1 LYS 601 HE3 0.02 -0.02 -0.15 -0.04 2.99 2.80 1j3iD1 ILE 602 H -0.03 0.22 0.23 -0.55 8.25 8.12 1j3iD1 ILE 602 HA -0.00 0.19 0.84 -0.75 4.18 4.45 1j3iD1 ILE 602 HB -0.02 -0.05 0.07 -0.04 1.89 1.84 1j3iD1 ILE 602 HG12 0.00 0.05 -0.08 -0.04 1.49 1.41 1j3iD1 ILE 602 HG13 0.00 0.07 -0.22 -0.04 1.21 1.02 1j3iD1 ILE 602 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 1j3iD1 ILE 602 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.84 1j3iD1 SER 603 H -0.00 0.25 0.10 -0.55 8.46 8.26 1j3iD1 SER 603 HA -0.00 0.09 0.78 -0.75 4.49 4.61 1j3iD1 SER 603 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 1j3iD1 SER 603 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 1j3iD1 MET 604 H -0.06 0.17 0.11 -0.55 8.47 8.14 1j3iD1 MET 604 HA -0.08 0.21 0.67 -0.75 4.52 4.57 1j3iD1 MET 604 HB2 -0.60 -0.06 -0.09 -0.04 2.15 1.37 1j3iD1 MET 604 HB3 -0.69 -0.02 0.03 -0.04 2.03 1.31 1j3iD1 MET 604 HG2 -0.11 0.01 0.06 -0.04 2.63 2.54 1j3iD1 MET 604 HG3 -0.22 0.04 -0.11 -0.04 2.56 2.23 1j3iD1 MET 604 HE3 -0.13 -0.03 -0.04 -0.04 2.10 1.86 1j3iD1 ASP 605 H 0.02 0.04 -0.10 -0.55 8.40 7.82 1j3iD1 ASP 605 HA 0.21 0.14 0.39 -0.75 4.63 4.62 1j3iD1 ASP 605 HB2 0.05 0.00 0.07 -0.04 2.71 2.79 1j3iD1 ASP 605 HB3 0.05 0.04 0.17 -0.04 2.70 2.92 1j3iD1 MET 606 H 0.06 0.28 -0.58 -0.55 8.47 7.68 1j3iD1 MET 606 HA 0.04 0.06 0.75 -0.75 4.52 4.61 1j3iD1 MET 606 HB2 0.03 0.07 0.07 -0.04 2.15 2.27 1j3iD1 MET 606 HB3 0.02 -0.02 0.03 -0.04 2.03 2.03 1j3iD1 MET 606 HG2 0.02 -0.10 -0.10 -0.04 2.63 2.41 1j3iD1 MET 606 HG3 0.03 0.02 -0.06 -0.04 2.56 2.51 1j3iD1 MET 606 HE3 0.02 0.00 0.06 -0.04 2.10 2.14 1j3iD1 ALA 607 H 0.04 0.09 0.13 -0.55 8.40 8.11 1j3iD1 ALA 607 HA 0.06 0.24 0.66 -0.75 4.34 4.55 1j3iD1 ALA 607 HB3 0.03 -0.04 0.08 -0.04 1.41 1.44 1j3iD1 ALA 608 H 0.04 0.06 0.04 -0.55 8.40 7.99 1j3iD1 ALA 608 HA 0.02 0.07 0.17 -0.75 4.34 3.85 1j3iD1 ALA 608 HB3 0.02 0.08 0.10 -0.04 1.41 1.57