REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bbv_1_D DATA FIRST_RESID 364 DATA SEQUENCE ASMWERVKSI IKSSLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 364 A HA 0.000 nan 4.320 nan 0.000 0.244 364 A C 0.000 177.600 177.584 0.027 0.000 1.274 364 A CA 0.000 52.048 52.037 0.019 0.000 0.836 364 A CB 0.000 19.007 19.000 0.011 0.000 0.831 365 S N 0.889 116.613 115.700 0.040 0.000 2.751 365 S HA 0.680 5.150 4.470 0.000 0.000 0.310 365 S C 0.969 175.613 174.600 0.073 0.000 1.128 365 S CA -0.357 57.879 58.200 0.059 0.000 0.931 365 S CB 1.209 64.457 63.200 0.079 0.000 1.177 365 S HN 0.870 nan 8.310 nan 0.000 0.530 366 M N 0.618 120.278 119.600 0.100 0.000 2.074 366 M HA 0.083 4.563 4.480 0.000 0.000 0.259 366 M C 1.813 178.220 176.300 0.178 0.000 1.079 366 M CA 1.526 56.897 55.300 0.118 0.000 1.119 366 M CB -1.357 31.318 32.600 0.126 0.000 1.297 366 M HN 0.951 nan 8.290 nan 0.000 0.416 367 W N 1.325 122.625 121.300 -0.000 0.000 2.290 367 W HA -0.314 4.346 4.660 -0.000 0.000 0.318 367 W C 1.811 178.330 176.519 -0.000 0.000 1.248 367 W CA 1.731 59.076 57.345 -0.000 0.000 1.263 367 W CB -0.336 29.124 29.460 -0.000 0.000 1.147 367 W HN 0.393 nan 8.180 nan 0.000 0.494 368 E N -0.354 119.887 120.200 0.067 0.000 2.219 368 E HA -0.305 4.045 4.350 0.000 0.000 0.198 368 E C 2.119 178.656 176.600 -0.104 0.000 0.998 368 E CA 1.621 57.990 56.400 -0.052 0.000 0.818 368 E CB -0.216 29.495 29.700 0.019 0.000 0.741 368 E HN 0.350 nan 8.360 nan 0.000 0.477 369 R N 0.291 120.752 120.500 -0.065 0.000 2.090 369 R HA -0.042 4.298 4.340 0.000 0.000 0.219 369 R C 2.296 178.526 176.300 -0.116 0.000 1.100 369 R CA 0.872 56.933 56.100 -0.065 0.000 0.991 369 R CB -0.081 30.211 30.300 -0.014 0.000 0.893 369 R HN 0.101 nan 8.270 nan 0.000 0.443 370 V N 0.460 120.282 119.914 -0.153 0.000 2.719 370 V HA -0.008 4.112 4.120 0.000 0.000 0.252 370 V C 1.814 177.669 176.094 -0.397 0.000 1.065 370 V CA 1.544 63.722 62.300 -0.203 0.000 1.086 370 V CB -0.205 31.564 31.823 -0.091 0.000 0.700 370 V HN 0.286 nan 8.190 nan 0.000 0.467 371 K N 0.717 120.744 120.400 -0.623 0.000 2.025 371 K HA -0.099 4.221 4.320 0.000 0.000 0.207 371 K C 2.364 178.768 176.600 -0.326 0.000 1.049 371 K CA 1.930 57.828 56.287 -0.650 0.000 0.933 371 K CB -0.308 31.741 32.500 -0.752 0.000 0.714 371 K HN 0.661 nan 8.250 nan 0.000 0.438 372 S N 1.265 116.820 115.700 -0.242 0.000 2.359 372 S HA -0.229 4.241 4.470 0.000 0.000 0.222 372 S C 1.928 176.455 174.600 -0.121 0.000 1.038 372 S CA 1.654 59.766 58.200 -0.146 0.000 1.051 372 S CB -0.617 62.517 63.200 -0.109 0.000 0.944 372 S HN 0.223 nan 8.310 nan 0.000 0.433 373 I N 1.501 122.000 120.570 -0.119 0.000 2.068 373 I HA -0.254 3.916 4.170 0.000 0.000 0.238 373 I C 2.396 178.461 176.117 -0.086 0.000 1.046 373 I CA 1.743 62.990 61.300 -0.087 0.000 1.306 373 I CB -0.571 37.382 38.000 -0.079 0.000 1.023 373 I HN 0.227 nan 8.210 nan 0.000 0.399 374 I N 0.395 120.896 120.570 -0.114 0.000 2.315 374 I HA -0.324 3.846 4.170 0.000 0.000 0.251 374 I C 2.537 178.605 176.117 -0.082 0.000 1.125 374 I CA 1.490 62.732 61.300 -0.097 0.000 1.392 374 I CB -0.222 37.699 38.000 -0.132 0.000 1.065 374 I HN 0.210 nan 8.210 nan 0.000 0.424 375 K N -0.170 120.172 120.400 -0.097 0.000 2.155 375 K HA -0.133 4.187 4.320 0.000 0.000 0.203 375 K C 2.263 178.832 176.600 -0.052 0.000 1.052 375 K CA 1.377 57.620 56.287 -0.073 0.000 0.948 375 K CB 0.008 32.458 32.500 -0.083 0.000 0.728 375 K HN 0.276 nan 8.250 nan 0.000 0.448 376 S N -0.775 114.894 115.700 -0.053 0.000 2.425 376 S HA 0.000 4.470 4.470 0.000 0.000 0.225 376 S C 1.624 176.205 174.600 -0.031 0.000 1.024 376 S CA 0.988 59.164 58.200 -0.039 0.000 0.951 376 S CB 0.102 63.278 63.200 -0.040 0.000 0.796 376 S HN 0.074 nan 8.310 nan 0.000 0.498 377 S N 0.811 116.491 115.700 -0.032 0.000 2.631 377 S HA 0.410 4.880 4.470 0.000 0.000 0.217 377 S C 0.610 175.199 174.600 -0.019 0.000 0.958 377 S CA -0.080 58.106 58.200 -0.023 0.000 0.920 377 S CB -0.118 63.069 63.200 -0.023 0.000 0.776 377 S HN 0.469 nan 8.310 nan 0.000 0.517 378 L N 1.281 122.490 121.223 -0.022 0.000 3.288 378 L HA 0.534 4.874 4.340 0.000 0.000 0.293 378 L C 0.083 176.943 176.870 -0.016 0.000 1.294 378 L CA -0.023 54.807 54.840 -0.017 0.000 1.006 378 L CB 0.117 42.166 42.059 -0.018 0.000 1.407 378 L HN 0.207 nan 8.230 nan 0.000 0.592 379 A N 0.000 122.810 122.820 -0.016 0.000 2.254 379 A HA 0.000 4.320 4.320 0.000 0.000 0.244 379 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 379 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 379 A HN 0.000 nan 8.150 nan 0.000 0.486