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 2om1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 I N 0.457 120.980 120.570 -0.077 0.000 2.361 2 I HA -0.113 4.057 4.170 0.000 0.000 0.251 2 I C 2.451 178.462 176.117 -0.177 0.000 1.133 2 I CA 1.394 62.518 61.300 -0.293 0.000 1.413 2 I CB -0.053 37.490 38.000 -0.762 0.000 1.073 2 I HN 0.204 nan 8.210 nan 0.000 0.424 3 V N 0.872 120.717 119.914 -0.115 0.000 2.358 3 V HA -0.239 3.881 4.120 0.000 0.000 0.246 3 V C 2.312 178.377 176.094 -0.047 0.000 1.047 3 V CA 1.845 64.097 62.300 -0.079 0.000 1.035 3 V CB -0.694 31.093 31.823 -0.059 0.000 0.658 3 V HN 0.393 nan 8.190 nan 0.000 0.452 4 E N -0.184 119.998 120.200 -0.029 0.000 2.077 4 E HA -0.185 4.165 4.350 0.000 0.000 0.193 4 E C 2.364 178.963 176.600 -0.002 0.000 0.989 4 E CA 1.006 57.400 56.400 -0.010 0.000 0.800 4 E CB -0.309 29.392 29.700 0.001 0.000 0.746 4 E HN 0.480 nan 8.360 nan 0.000 0.452 5 Q N -0.784 119.019 119.800 0.006 0.000 2.079 5 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 5 Q C 1.893 177.898 176.000 0.009 0.000 0.974 5 Q CA 1.167 56.986 55.803 0.027 0.000 0.840 5 Q CB -0.229 28.558 28.738 0.082 0.000 0.898 5 Q HN 0.350 nan 8.270 nan 0.000 0.430 6 c N -1.791 116.794 118.600 -0.025 0.000 3.228 6 c HA 0.213 4.784 4.570 0.000 0.000 0.290 6 c C 2.181 176.252 174.090 -0.031 0.000 1.301 6 c CA -0.659 55.652 56.329 -0.030 0.000 1.703 6 c CB -0.269 42.199 42.510 -0.071 0.000 2.141 6 c HN 0.478 nan 8.230 nan 0.000 0.656 7 C N 0.402 119.682 119.300 -0.032 0.000 2.912 7 C HA 0.059 4.519 4.460 0.000 0.000 0.274 7 C C 2.528 177.509 174.990 -0.014 0.000 1.248 7 C CA 0.685 59.688 59.018 -0.025 0.000 1.694 7 C CB -1.192 26.529 27.740 -0.032 0.000 2.024 7 C HN 0.669 nan 8.230 nan 0.000 0.605 8 T N 0.950 115.499 114.554 -0.009 0.000 2.852 8 T HA 0.015 4.365 4.350 0.000 0.000 0.256 8 T C 0.858 175.559 174.700 0.000 0.000 1.038 8 T CA 1.225 63.323 62.100 -0.003 0.000 1.141 8 T CB -0.018 68.850 68.868 -0.000 0.000 0.869 8 T HN 0.613 nan 8.240 nan 0.000 0.439 9 S N 0.197 115.899 115.700 0.003 0.000 2.599 9 S HA 0.676 5.146 4.470 0.000 0.000 0.287 9 S C -0.595 174.010 174.600 0.008 0.000 1.105 9 S CA -1.085 57.119 58.200 0.007 0.000 0.899 9 S CB 1.327 64.534 63.200 0.012 0.000 1.100 9 S HN 0.259 nan 8.310 nan 0.000 0.482 10 I N 1.175 121.752 120.570 0.011 0.000 2.556 10 I HA 0.137 4.307 4.170 0.000 0.000 0.284 10 I C -0.008 176.123 176.117 0.022 0.000 1.114 10 I CA -0.330 60.977 61.300 0.012 0.000 1.418 10 I CB 0.030 38.038 38.000 0.013 0.000 1.394 10 I HN 0.569 nan 8.210 nan 0.000 0.552 11 c N 5.434 124.048 118.600 0.023 0.000 2.452 11 c HA 0.328 4.898 4.570 0.000 0.000 0.379 11 c C 1.009 175.127 174.090 0.047 0.000 1.275 11 c CA -0.648 55.706 56.329 0.040 0.000 2.056 11 c CB 0.380 42.918 42.510 0.046 0.000 2.506 11 c HN 0.914 nan 8.230 nan 0.000 0.560 12 S N 3.451 119.189 115.700 0.064 0.000 2.608 12 S HA 0.245 4.715 4.470 0.000 0.000 0.261 12 S C 1.057 175.707 174.600 0.084 0.000 1.314 12 S CA -0.492 57.755 58.200 0.078 0.000 0.992 12 S CB 0.313 63.580 63.200 0.111 0.000 0.935 12 S HN 0.638 nan 8.310 nan 0.000 0.564 13 L N -0.017 121.260 121.223 0.090 0.000 2.083 13 L HA -0.103 4.237 4.340 0.000 0.000 0.209 13 L C 2.465 179.407 176.870 0.120 0.000 1.083 13 L CA 1.823 56.717 54.840 0.089 0.000 0.752 13 L CB -0.787 41.319 42.059 0.079 0.000 0.899 13 L HN 0.845 nan 8.230 nan 0.000 0.433 14 Y N 1.157 121.474 120.300 0.027 0.000 2.165 14 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 14 Y C 2.663 178.579 175.900 0.027 0.000 1.155 14 Y CA 1.675 59.787 58.100 0.021 0.000 1.164 14 Y CB -0.326 38.141 38.460 0.011 0.000 0.978 14 Y HN 0.192 nan 8.280 nan 0.000 0.513 15 Q N -0.194 119.554 119.800 -0.088 0.000 2.079 15 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 15 Q C 2.361 178.345 176.000 -0.026 0.000 0.974 15 Q CA 1.869 57.591 55.803 -0.136 0.000 0.840 15 Q CB -0.277 28.469 28.738 0.014 0.000 0.898 15 Q HN 0.498 nan 8.270 nan 0.000 0.430 16 L N 0.610 121.873 121.223 0.066 0.000 2.081 16 L HA -0.252 4.088 4.340 0.000 0.000 0.212 16 L C 2.423 179.370 176.870 0.129 0.000 1.080 16 L CA 1.418 56.351 54.840 0.156 0.000 0.754 16 L CB -0.455 41.654 42.059 0.084 0.000 0.893 16 L HN 0.352 nan 8.230 nan 0.000 0.433 17 E N 0.589 120.786 120.200 -0.005 0.000 2.265 17 E HA -0.283 4.067 4.350 0.000 0.000 0.196 17 E C 1.823 178.348 176.600 -0.125 0.000 0.996 17 E CA 1.118 57.495 56.400 -0.038 0.000 0.832 17 E CB -0.024 29.659 29.700 -0.027 0.000 0.756 17 E HN 0.383 nan 8.360 nan 0.000 0.491 18 N N -0.533 118.005 118.700 -0.269 0.000 2.184 18 N HA -0.229 4.511 4.740 0.000 0.000 0.190 18 N C 0.748 175.981 175.510 -0.463 0.000 1.011 18 N CA 1.496 54.281 53.050 -0.442 0.000 0.867 18 N CB -0.162 37.916 38.487 -0.683 0.000 0.993 18 N HN 0.303 nan 8.380 nan 0.000 0.433 19 Y N -0.718 119.539 120.300 -0.072 0.000 2.457 19 Y HA 0.315 4.865 4.550 0.000 0.000 0.263 19 Y C 0.750 176.629 175.900 -0.034 0.000 1.164 19 Y CA -0.669 57.403 58.100 -0.047 0.000 1.274 19 Y CB -0.290 38.145 38.460 -0.041 0.000 1.097 19 Y HN 0.010 nan 8.280 nan 0.000 0.523 20 C N 2.000 121.334 119.300 0.055 0.000 2.652 20 C HA 0.086 4.546 4.460 0.000 0.000 0.412 20 C C 0.940 175.939 174.990 0.015 0.000 1.294 20 C CA -1.097 57.942 59.018 0.036 0.000 2.127 20 C CB -0.326 27.425 27.740 0.019 0.000 2.691 20 C HN 0.401 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.711 118.700 0.019 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.056 53.050 0.010 0.000 0.885 21 N CB 0.000 38.494 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667