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 2kit_1_A DATA FIRST_RESID 1 DATA SEQUENCE NELDVPEQVD KLIQQATSIE RLCQHYIGWC PFW 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 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 1 N C 0.000 175.506 175.510 -0.006 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 2 E N 1.329 121.526 120.200 -0.006 0.000 2.110 2 E HA -0.141 4.205 4.350 -0.006 0.000 0.193 2 E C 0.048 176.644 176.600 -0.007 0.000 0.988 2 E CA 0.591 56.987 56.400 -0.006 0.000 0.804 2 E CB 0.316 30.013 29.700 -0.005 0.000 0.745 2 E HN 0.073 8.430 8.360 -0.005 0.000 0.458 3 L N -0.241 120.978 121.223 -0.007 0.000 2.498 3 L HA -0.270 4.065 4.340 -0.008 0.000 0.293 3 L C -0.090 176.775 176.870 -0.009 0.000 1.271 3 L CA 0.307 55.142 54.840 -0.008 0.000 0.831 3 L CB 0.132 42.185 42.059 -0.008 0.000 1.091 3 L HN -0.541 7.671 8.230 -0.007 0.014 0.535 4 D N -0.458 119.936 120.400 -0.010 0.000 2.346 4 D HA -0.081 4.553 4.640 -0.010 0.000 0.249 4 D C -0.297 175.996 176.300 -0.011 0.000 1.308 4 D CA 0.402 54.396 54.000 -0.011 0.000 0.987 4 D CB 0.797 41.590 40.800 -0.013 0.000 1.114 4 D HN -0.168 8.196 8.370 -0.010 0.000 0.529 5 V N -0.252 119.655 119.914 -0.012 0.000 2.721 5 V HA 0.112 4.225 4.120 -0.011 0.000 0.236 5 V C -0.436 175.649 176.094 -0.014 0.000 1.116 5 V CA 1.356 63.649 62.300 -0.012 0.000 1.148 5 V CB 0.030 31.846 31.823 -0.011 0.000 0.886 5 V HN 0.046 8.228 8.190 -0.012 0.000 0.490 6 P HA 0.185 4.593 4.420 -0.019 0.000 0.244 6 P C -0.394 176.893 177.300 -0.022 0.000 1.632 6 P CA -0.157 62.932 63.100 -0.019 0.000 0.944 6 P CB -0.623 31.064 31.700 -0.020 0.000 1.569 7 E N 0.217 120.405 120.200 -0.019 0.000 2.118 7 E HA -0.346 3.991 4.350 -0.022 0.000 0.195 7 E C 1.746 178.332 176.600 -0.023 0.000 0.992 7 E CA 3.202 59.590 56.400 -0.020 0.000 0.804 7 E CB -0.385 29.305 29.700 -0.017 0.000 0.741 7 E HN 0.587 8.815 8.360 -0.017 0.122 0.458 8 Q N -1.669 118.118 119.800 -0.022 0.000 2.112 8 Q HA -0.392 3.934 4.340 -0.023 0.000 0.206 8 Q C 2.122 178.103 176.000 -0.031 0.000 0.987 8 Q CA 2.849 58.637 55.803 -0.025 0.000 0.858 8 Q CB -0.423 28.301 28.738 -0.023 0.000 0.905 8 Q HN 0.042 8.291 8.270 -0.020 0.009 0.420 9 V N 0.589 120.483 119.914 -0.033 0.000 2.217 9 V HA -0.585 3.507 4.120 -0.047 0.000 0.248 9 V C 1.717 177.783 176.094 -0.047 0.000 1.050 9 V CA 4.021 66.295 62.300 -0.043 0.000 1.007 9 V CB -0.900 30.899 31.823 -0.041 0.000 0.639 9 V HN -0.387 7.695 8.190 -0.029 0.091 0.452 10 D N -1.581 118.794 120.400 -0.042 0.000 2.220 10 D HA -0.391 4.219 4.640 -0.049 0.000 0.198 10 D C 2.405 178.681 176.300 -0.040 0.000 1.001 10 D CA 3.384 57.359 54.000 -0.042 0.000 0.875 10 D CB -0.004 40.776 40.800 -0.033 0.000 0.921 10 D HN -0.477 7.871 8.370 -0.037 0.000 0.454 11 K N -1.280 119.099 120.400 -0.035 0.000 2.137 11 K HA -0.156 4.146 4.320 -0.030 0.000 0.202 11 K C 2.583 179.160 176.600 -0.038 0.000 1.052 11 K CA 2.676 58.944 56.287 -0.032 0.000 0.961 11 K CB 0.183 32.667 32.500 -0.026 0.000 0.741 11 K HN -0.514 7.574 8.250 -0.034 0.141 0.452 12 L N 0.197 121.393 121.223 -0.044 0.000 1.989 12 L HA -0.399 3.914 4.340 -0.045 0.000 0.211 12 L C 2.188 179.019 176.870 -0.065 0.000 1.071 12 L CA 3.483 58.292 54.840 -0.052 0.000 0.749 12 L CB -0.733 41.292 42.059 -0.057 0.000 0.890 12 L HN 0.661 8.639 8.230 -0.042 0.227 0.431 13 I N -1.262 119.261 120.570 -0.079 0.000 2.121 13 I HA -0.680 3.407 4.170 -0.139 0.000 0.243 13 I C 1.868 177.939 176.117 -0.077 0.000 1.047 13 I CA 4.049 65.288 61.300 -0.101 0.000 1.308 13 I CB -0.669 37.274 38.000 -0.095 0.000 1.015 13 I HN 0.481 8.540 8.210 -0.073 0.107 0.410 14 Q N -2.699 117.068 119.800 -0.054 0.000 2.077 14 Q HA -0.509 3.810 4.340 -0.035 0.000 0.206 14 Q C 2.562 178.546 176.000 -0.026 0.000 0.989 14 Q CA 3.481 59.263 55.803 -0.036 0.000 0.853 14 Q CB -0.622 28.100 28.738 -0.027 0.000 0.907 14 Q HN -0.450 7.722 8.270 -0.051 0.067 0.418 15 Q N -0.750 119.033 119.800 -0.028 0.000 2.002 15 Q HA -0.375 3.961 4.340 -0.007 0.000 0.204 15 Q C 2.474 178.472 176.000 -0.003 0.000 0.988 15 Q CA 2.913 58.706 55.803 -0.016 0.000 0.843 15 Q CB -0.483 28.239 28.738 -0.026 0.000 0.908 15 Q HN 0.062 8.217 8.270 -0.036 0.093 0.420 16 A N -0.494 122.311 122.820 -0.025 0.000 1.917 16 A HA -0.415 3.962 4.320 0.095 0.000 0.219 16 A C 2.074 179.681 177.584 0.037 0.000 1.182 16 A CA 3.248 55.285 52.037 0.001 0.000 0.633 16 A CB -0.796 18.104 19.000 -0.166 0.000 0.819 16 A HN 0.232 8.350 8.150 -0.053 0.000 0.448 17 T N 0.584 115.128 114.554 -0.016 0.000 2.720 17 T HA -0.454 3.901 4.350 0.007 0.000 0.268 17 T C 2.043 176.776 174.700 0.056 0.000 1.037 17 T CA 5.206 67.311 62.100 0.008 0.000 1.144 17 T CB -0.086 68.772 68.868 -0.018 0.000 0.864 17 T HN 0.484 8.498 8.240 -0.046 0.198 0.444 18 S N 2.532 118.259 115.700 0.044 0.000 2.356 18 S HA -0.321 4.178 4.470 0.049 0.000 0.223 18 S C 2.022 176.674 174.600 0.086 0.000 1.032 18 S CA 4.000 62.232 58.200 0.053 0.000 1.005 18 S CB -0.147 63.074 63.200 0.034 0.000 0.867 18 S HN -0.345 7.895 8.310 0.024 0.085 0.449 19 I N 3.483 124.114 120.570 0.101 0.000 2.194 19 I HA -0.543 3.676 4.170 0.080 0.000 0.246 19 I C 1.311 177.529 176.117 0.167 0.000 1.093 19 I CA 3.787 65.161 61.300 0.123 0.000 1.355 19 I CB -0.539 37.553 38.000 0.153 0.000 1.046 19 I HN 0.192 8.389 8.210 0.086 0.065 0.413 20 E N -0.650 119.689 120.200 0.232 0.000 2.070 20 E HA -0.551 3.960 4.350 0.268 0.000 0.197 20 E C 2.061 178.757 176.600 0.159 0.000 1.004 20 E CA 4.008 60.553 56.400 0.241 0.000 0.805 20 E CB -0.095 29.755 29.700 0.250 0.000 0.744 20 E HN -0.170 8.236 8.360 0.235 0.095 0.451 21 R N -1.161 119.416 120.500 0.129 0.000 2.073 21 R HA -0.267 4.133 4.340 0.101 0.000 0.234 21 R C 2.915 179.302 176.300 0.145 0.000 1.134 21 R CA 2.682 58.845 56.100 0.106 0.000 0.952 21 R CB -0.617 29.723 30.300 0.066 0.000 0.850 21 R HN -0.613 7.649 8.270 0.120 0.080 0.433 22 L N -0.292 121.036 121.223 0.175 0.000 1.976 22 L HA -0.376 4.189 4.340 0.375 0.000 0.209 22 L C 2.241 179.336 176.870 0.375 0.000 1.071 22 L CA 3.158 58.192 54.840 0.324 0.000 0.746 22 L CB -0.661 41.544 42.059 0.243 0.000 0.890 22 L HN -0.093 8.155 8.230 0.142 0.067 0.432 23 C N -0.973 118.444 119.300 0.194 0.000 2.349 23 C HA -0.605 3.905 4.460 0.083 0.000 0.274 23 C C 2.232 177.293 174.990 0.117 0.000 1.178 23 C CA 5.775 64.843 59.018 0.084 0.000 1.769 23 C CB -0.562 27.131 27.740 -0.079 0.000 2.047 23 C HN 0.762 8.962 8.230 0.138 0.113 0.448 24 Q N -2.569 117.310 119.800 0.132 0.000 2.308 24 Q HA -0.341 4.194 4.340 0.137 -0.113 0.209 24 Q C 2.525 178.637 176.000 0.187 0.000 0.985 24 Q CA 2.787 58.679 55.803 0.149 0.000 0.881 24 Q CB -0.748 28.078 28.738 0.146 0.000 0.917 24 Q HN -0.023 8.325 8.270 0.130 0.000 0.443 25 H N -0.491 118.624 119.070 0.076 0.000 2.334 25 H HA -0.099 4.444 4.556 -0.022 0.000 0.315 25 H C 1.609 176.909 175.328 -0.047 0.000 1.056 25 H CA 1.998 58.038 56.048 -0.014 0.000 1.418 25 H CB 1.502 31.218 29.762 -0.076 0.000 1.464 25 H HN 0.095 8.342 8.280 0.304 0.215 0.587 26 Y N -1.469 118.859 120.300 0.047 0.000 2.034 26 Y HA -0.326 4.180 4.550 -0.073 0.000 0.269 26 Y C 1.615 177.490 175.900 -0.042 0.000 1.125 26 Y CA 3.067 61.149 58.100 -0.030 0.000 1.097 26 Y CB 0.075 38.533 38.460 -0.003 0.000 0.978 26 Y HN 0.277 8.720 8.280 0.452 0.108 0.480 27 I N -4.215 116.440 120.570 0.142 0.000 2.480 27 I HA -0.192 4.042 4.170 0.106 0.000 0.251 27 I C 0.777 176.995 176.117 0.169 0.000 1.124 27 I CA 0.593 61.949 61.300 0.093 0.000 1.444 27 I CB 1.215 39.185 38.000 -0.051 0.000 1.098 27 I HN -0.342 7.962 8.210 0.157 0.000 0.428 28 G N -2.193 106.695 108.800 0.146 0.000 2.436 28 G HA2 -0.185 4.064 3.960 0.137 0.000 0.204 28 G HA3 -0.185 3.914 3.960 0.231 0.000 0.204 28 G C -0.867 174.201 174.900 0.279 0.000 1.026 28 G CA 0.081 45.302 45.100 0.203 0.000 0.658 28 G HN 0.245 8.478 8.290 0.093 0.113 0.499 29 W N -3.110 118.197 121.300 0.011 0.000 3.518 29 W HA 0.662 5.564 4.660 0.037 -0.220 0.331 29 W C -2.165 174.339 176.519 -0.025 0.000 1.205 29 W CA -2.377 54.973 57.345 0.009 0.000 0.956 29 W CB 1.462 30.918 29.460 -0.006 0.000 1.645 29 W HN -0.855 7.483 8.180 0.375 0.066 0.615 30 C N -2.167 116.949 119.300 -0.307 0.000 2.349 30 C HA 0.358 4.422 4.460 -0.660 0.000 0.348 30 C C -0.336 173.678 174.990 -1.627 0.000 1.223 30 C CA -4.101 54.465 59.018 -0.753 0.000 1.746 30 C CB -0.553 26.954 27.740 -0.388 0.000 2.360 30 C HN 0.085 8.459 8.230 0.239 0.000 0.533 31 P HA -0.048 3.113 4.420 -2.098 0.000 0.221 31 P C -0.408 176.255 177.300 -1.062 0.000 1.155 31 P CA 1.423 63.623 63.100 -1.501 0.000 0.812 31 P CB 0.199 31.277 31.700 -1.036 0.000 0.801 32 F N -0.854 118.509 119.950 -0.979 0.000 2.085 32 F HA -0.058 4.244 4.527 -0.375 0.000 0.284 32 F C 1.031 176.611 175.800 -0.366 0.000 1.127 32 F CA 1.207 58.808 58.000 -0.665 0.000 1.164 32 F CB -0.615 37.832 39.000 -0.921 0.000 1.035 32 F HN -0.142 7.523 8.300 -1.057 0.000 0.481 33 W N 0.000 121.385 121.300 0.142 0.000 2.388 33 W HA 0.000 4.731 4.660 0.118 0.000 0.303 33 W CA 0.000 57.410 57.345 0.109 0.000 1.226 33 W CB 0.000 29.510 29.460 0.084 0.000 1.126 33 W HN 0.000 7.186 8.180 -1.656 0.000 0.535