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 2dyr_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.581 177.584 -0.005 0.000 1.274 6 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 7 P HA 0.367 nan 4.420 nan 0.000 0.267 7 P C -0.794 176.486 177.300 -0.034 0.000 1.209 7 P CA 0.361 63.441 63.100 -0.033 0.000 0.763 7 P CB 0.663 32.324 31.700 -0.066 0.000 0.816 8 D N 1.499 121.889 120.400 -0.016 0.000 2.511 8 D HA 0.025 4.665 4.640 -0.000 0.000 0.276 8 D C 1.022 177.288 176.300 -0.055 0.000 1.220 8 D CA -0.792 53.203 54.000 -0.007 0.000 1.077 8 D CB -0.097 40.722 40.800 0.032 0.000 1.126 8 D HN 0.252 nan 8.370 nan 0.000 0.583 9 F N 0.185 120.003 119.950 -0.221 0.000 2.091 9 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 9 F C 2.279 177.964 175.800 -0.191 0.000 1.103 9 F CA 1.885 59.776 58.000 -0.183 0.000 1.228 9 F CB -0.117 38.719 39.000 -0.273 0.000 0.984 9 F HN 0.291 nan 8.300 nan 0.000 0.477 10 H N -0.446 118.771 119.070 0.244 0.000 2.389 10 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 10 H C 1.780 177.101 175.328 -0.013 0.000 1.081 10 H CA 1.452 57.580 56.048 0.134 0.000 1.345 10 H CB -0.731 29.124 29.762 0.154 0.000 1.393 10 H HN 0.351 nan 8.280 nan 0.000 0.520 11 D N 1.187 121.595 120.400 0.014 0.000 2.123 11 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 11 D C 2.078 178.273 176.300 -0.176 0.000 0.976 11 D CA 0.834 54.803 54.000 -0.050 0.000 0.831 11 D CB 0.078 40.850 40.800 -0.047 0.000 0.974 11 D HN 0.371 nan 8.370 nan 0.000 0.469 12 K N -0.309 119.883 120.400 -0.346 0.000 2.007 12 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 12 K C 1.575 177.729 176.600 -0.743 0.000 1.047 12 K CA 0.993 56.894 56.287 -0.644 0.000 0.937 12 K CB -0.048 31.813 32.500 -1.065 0.000 0.718 12 K HN 0.209 nan 8.250 nan 0.000 0.438 13 Y N -0.457 119.616 120.300 -0.379 0.000 2.467 13 Y HA 0.243 4.793 4.550 -0.000 0.000 0.250 13 Y C 2.018 177.803 175.900 -0.193 0.000 1.155 13 Y CA -0.244 57.630 58.100 -0.376 0.000 1.249 13 Y CB -0.252 37.762 38.460 -0.744 0.000 1.146 13 Y HN 0.077 nan 8.280 nan 0.000 0.524 14 G N 1.349 110.160 108.800 0.018 0.000 2.553 14 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 14 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 14 G C 1.642 176.587 174.900 0.076 0.000 1.195 14 G CA 1.496 46.660 45.100 0.107 0.000 0.779 14 G HN 0.319 nan 8.290 nan 0.000 0.577 15 N N 1.397 120.120 118.700 0.038 0.000 2.149 15 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 15 N C 2.496 178.031 175.510 0.041 0.000 1.019 15 N CA 1.436 54.506 53.050 0.032 0.000 0.857 15 N CB -0.463 38.030 38.487 0.011 0.000 0.997 15 N HN 0.370 nan 8.380 nan 0.000 0.426 16 A N 1.117 123.964 122.820 0.045 0.000 1.873 16 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 16 A C 2.604 180.224 177.584 0.060 0.000 1.186 16 A CA 1.141 53.209 52.037 0.052 0.000 0.616 16 A CB -0.804 18.236 19.000 0.066 0.000 0.823 16 A HN 0.093 nan 8.150 nan 0.000 0.442 17 V N -0.203 119.759 119.914 0.080 0.000 2.332 17 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 17 V C 2.518 178.666 176.094 0.089 0.000 1.055 17 V CA 2.038 64.394 62.300 0.094 0.000 1.038 17 V CB -0.755 31.159 31.823 0.151 0.000 0.651 17 V HN 0.593 nan 8.190 nan 0.000 0.450 18 L N 0.587 121.860 121.223 0.084 0.000 2.027 18 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 18 L C 2.424 179.334 176.870 0.067 0.000 1.074 18 L CA 2.359 57.243 54.840 0.073 0.000 0.745 18 L CB -0.960 41.135 42.059 0.061 0.000 0.898 18 L HN 0.211 nan 8.230 nan 0.000 0.433 19 A N -0.729 122.127 122.820 0.059 0.000 1.845 19 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 19 A C 2.422 180.048 177.584 0.071 0.000 1.195 19 A CA 2.291 54.362 52.037 0.056 0.000 0.616 19 A CB -1.251 17.776 19.000 0.044 0.000 0.832 19 A HN 0.635 nan 8.150 nan 0.000 0.443 20 S N -0.669 115.072 115.700 0.069 0.000 2.453 20 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 20 S C 1.883 176.559 174.600 0.125 0.000 1.005 20 S CA 1.048 59.297 58.200 0.082 0.000 0.949 20 S CB -0.686 62.541 63.200 0.045 0.000 0.774 20 S HN 0.668 nan 8.310 nan 0.000 0.510 21 G N 1.610 110.481 108.800 0.119 0.000 2.394 21 G HA2 0.162 4.122 3.960 -0.000 0.000 0.214 21 G HA3 0.162 4.122 3.960 -0.000 0.000 0.214 21 G C 1.655 176.673 174.900 0.197 0.000 1.176 21 G CA 0.562 45.761 45.100 0.165 0.000 0.786 21 G HN 0.701 nan 8.290 nan 0.000 0.533 22 A N 0.372 123.271 122.820 0.132 0.000 1.877 22 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 22 A C 2.517 180.172 177.584 0.118 0.000 1.186 22 A CA 2.496 54.596 52.037 0.104 0.000 0.620 22 A CB -1.062 17.979 19.000 0.068 0.000 0.822 22 A HN 0.285 nan 8.150 nan 0.000 0.443 23 T N -0.709 113.922 114.554 0.129 0.000 2.652 23 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 23 T C 1.625 176.430 174.700 0.174 0.000 1.039 23 T CA 1.727 63.904 62.100 0.128 0.000 1.153 23 T CB -0.431 68.508 68.868 0.117 0.000 0.863 23 T HN 0.493 nan 8.240 nan 0.000 0.428 24 F N 1.127 121.116 119.950 0.064 0.000 2.095 24 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 24 F C 2.668 178.541 175.800 0.122 0.000 1.104 24 F CA 0.871 58.916 58.000 0.073 0.000 1.232 24 F CB -1.065 37.973 39.000 0.063 0.000 0.987 24 F HN 0.237 nan 8.300 nan 0.000 0.475 25 C N -0.125 119.217 119.300 0.071 0.000 2.413 25 C HA -0.168 4.292 4.460 -0.000 0.000 0.278 25 C C 2.820 177.875 174.990 0.109 0.000 1.224 25 C CA 1.657 60.709 59.018 0.057 0.000 1.732 25 C CB -1.319 26.504 27.740 0.138 0.000 2.050 25 C HN 0.417 nan 8.230 nan 0.000 0.463 26 V N 1.503 121.463 119.914 0.076 0.000 2.287 26 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 26 V C 2.839 178.985 176.094 0.087 0.000 1.053 26 V CA 2.360 64.708 62.300 0.080 0.000 1.027 26 V CB -1.372 30.482 31.823 0.052 0.000 0.646 26 V HN 0.717 nan 8.190 nan 0.000 0.447 27 A N -0.543 122.301 122.820 0.040 0.000 1.865 27 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 27 A C 2.473 180.063 177.584 0.011 0.000 1.191 27 A CA 2.263 54.318 52.037 0.030 0.000 0.623 27 A CB -0.916 18.097 19.000 0.022 0.000 0.826 27 A HN 0.357 nan 8.150 nan 0.000 0.444 28 V N -1.786 118.045 119.914 -0.138 0.000 2.427 28 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 28 V C 2.101 178.149 176.094 -0.077 0.000 1.051 28 V CA 1.979 64.165 62.300 -0.190 0.000 1.048 28 V CB -0.596 30.903 31.823 -0.540 0.000 0.666 28 V HN 0.740 nan 8.190 nan 0.000 0.456 29 W N -0.538 120.722 121.300 -0.066 0.000 2.409 29 W HA -0.037 4.623 4.660 -0.000 0.000 0.299 29 W C 2.470 179.015 176.519 0.043 0.000 1.203 29 W CA 1.781 59.127 57.345 0.001 0.000 1.298 29 W CB -0.645 28.806 29.460 -0.015 0.000 1.127 29 W HN 0.027 nan 8.180 nan 0.000 0.528 30 V N -0.322 119.734 119.914 0.238 0.000 2.343 30 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 30 V C 1.833 178.011 176.094 0.140 0.000 1.051 30 V CA 2.077 64.472 62.300 0.158 0.000 1.036 30 V CB -1.112 30.779 31.823 0.115 0.000 0.654 30 V HN 0.280 nan 8.190 nan 0.000 0.451 31 Y N -0.087 120.227 120.300 0.024 0.000 2.163 31 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 31 Y C 2.573 178.475 175.900 0.004 0.000 1.136 31 Y CA 2.341 60.443 58.100 0.004 0.000 1.147 31 Y CB -0.142 38.300 38.460 -0.030 0.000 0.987 31 Y HN 0.166 nan 8.280 nan 0.000 0.509 32 M N 0.002 119.613 119.600 0.018 0.000 2.159 32 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 32 M C 2.083 178.377 176.300 -0.009 0.000 1.063 32 M CA 2.137 57.385 55.300 -0.087 0.000 1.110 32 M CB -0.422 32.085 32.600 -0.155 0.000 1.374 32 M HN 0.439 nan 8.290 nan 0.000 0.411 33 A N -0.492 122.417 122.820 0.148 0.000 2.066 33 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 33 A C 1.888 179.652 177.584 0.300 0.000 1.157 33 A CA 1.876 54.141 52.037 0.380 0.000 0.670 33 A CB -0.681 18.511 19.000 0.319 0.000 0.804 33 A HN 0.718 nan 8.150 nan 0.000 0.453 34 T N -5.768 108.829 114.554 0.071 0.000 2.986 34 T HA 0.152 4.502 4.350 -0.000 0.000 0.264 34 T C 1.101 175.747 174.700 -0.090 0.000 0.964 34 T CA 0.060 62.177 62.100 0.028 0.000 0.895 34 T CB 0.210 69.089 68.868 0.018 0.000 1.163 34 T HN 0.237 nan 8.240 nan 0.000 0.517 35 Q N 1.026 120.656 119.800 -0.284 0.000 2.217 35 Q HA 0.419 4.759 4.340 -0.000 0.000 0.217 35 Q C 1.419 177.198 176.000 -0.368 0.000 0.844 35 Q CA 0.165 55.740 55.803 -0.380 0.000 0.957 35 Q CB 0.916 29.260 28.738 -0.657 0.000 1.127 35 Q HN 0.847 nan 8.270 nan 0.000 0.503 36 I N -4.728 115.665 120.570 -0.295 0.000 4.009 36 I HA 0.515 4.685 4.170 -0.000 0.000 0.331 36 I C 0.760 176.801 176.117 -0.127 0.000 1.462 36 I CA 0.137 61.316 61.300 -0.201 0.000 1.117 36 I CB 0.576 38.457 38.000 -0.198 0.000 1.091 36 I HN 0.054 nan 8.210 nan 0.000 0.410 37 G N 2.293 111.030 108.800 -0.105 0.000 2.132 37 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 37 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 37 G C 0.074 174.900 174.900 -0.124 0.000 0.989 37 G CA -0.024 45.023 45.100 -0.088 0.000 0.676 37 G HN 0.468 nan 8.290 nan 0.000 0.522 38 I N 0.887 121.352 120.570 -0.175 0.000 2.556 38 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 38 I C 0.695 176.594 176.117 -0.363 0.000 1.114 38 I CA -0.138 60.961 61.300 -0.335 0.000 1.418 38 I CB 0.991 38.680 38.000 -0.518 0.000 1.394 38 I HN 0.161 nan 8.210 nan 0.000 0.552 39 E N 6.040 126.039 120.200 -0.336 0.000 2.044 39 E HA 0.097 4.447 4.350 -0.000 0.000 0.282 39 E C -0.213 176.228 176.600 -0.265 0.000 1.031 39 E CA -0.106 56.173 56.400 -0.203 0.000 0.824 39 E CB 0.418 30.050 29.700 -0.113 0.000 1.076 39 E HN 0.383 nan 8.360 nan 0.000 0.395 40 W N 3.278 124.573 121.300 -0.009 0.000 2.658 40 W HA 0.097 4.757 4.660 0.000 0.000 0.263 40 W C 0.509 177.027 176.519 -0.003 0.000 1.274 40 W CA 0.169 57.512 57.345 -0.002 0.000 1.343 40 W CB 0.027 29.487 29.460 0.001 0.000 1.106 40 W HN 0.643 nan 8.180 nan 0.000 0.615 41 N N 0.480 119.287 118.700 0.179 0.000 2.671 41 N HA -0.141 4.599 4.740 -0.000 0.000 0.261 41 N C -2.181 173.396 175.510 0.113 0.000 1.053 41 N CA 0.487 53.600 53.050 0.105 0.000 0.732 41 N CB -0.720 37.803 38.487 0.058 0.000 0.887 41 N HN 0.016 nan 8.380 nan 0.000 0.546 42 P HA 0.144 nan 4.420 nan 0.000 0.275 42 P C -0.139 177.188 177.300 0.045 0.000 1.266 42 P CA -0.469 62.676 63.100 0.075 0.000 0.793 42 P CB 0.712 32.446 31.700 0.057 0.000 1.074 43 S N 0.256 115.973 115.700 0.028 0.000 2.562 43 S HA 0.121 4.591 4.470 -0.000 0.000 0.281 43 S C -1.480 173.129 174.600 0.015 0.000 1.333 43 S CA -0.958 57.252 58.200 0.018 0.000 1.052 43 S CB -0.276 62.930 63.200 0.010 0.000 0.884 43 S HN 0.227 nan 8.310 nan 0.000 0.506 44 P HA 0.024 nan 4.420 nan 0.000 0.222 44 P C -0.191 177.115 177.300 0.010 0.000 1.153 44 P CA 0.205 63.312 63.100 0.012 0.000 0.798 44 P CB -0.060 31.644 31.700 0.008 0.000 0.796 45 V N 0.808 120.727 119.914 0.007 0.000 2.555 45 V HA 0.095 4.215 4.120 -0.000 0.000 0.299 45 V C 1.839 177.936 176.094 0.005 0.000 1.012 45 V CA 1.777 64.080 62.300 0.006 0.000 1.180 45 V CB -1.024 30.801 31.823 0.004 0.000 0.887 45 V HN 0.587 nan 8.190 nan 0.000 0.476 46 G N 5.028 113.832 108.800 0.006 0.000 2.212 46 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.266 46 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.266 46 G C 0.902 175.806 174.900 0.006 0.000 0.978 46 G CA 0.954 46.057 45.100 0.005 0.000 0.632 46 G HN 0.939 nan 8.290 nan 0.000 0.537 47 R N -1.217 119.288 120.500 0.009 0.000 2.383 47 R HA 0.588 4.928 4.340 -0.000 0.000 0.205 47 R C 0.519 176.827 176.300 0.014 0.000 0.875 47 R CA 0.469 56.575 56.100 0.010 0.000 1.039 47 R CB 0.392 30.699 30.300 0.011 0.000 1.267 47 R HN 0.365 nan 8.270 nan 0.000 0.635 48 V N 2.227 122.150 119.914 0.015 0.000 2.472 48 V HA 0.337 4.457 4.120 -0.000 0.000 0.290 48 V C -0.413 175.693 176.094 0.020 0.000 1.037 48 V CA -0.598 61.712 62.300 0.018 0.000 0.908 48 V CB 1.745 33.579 31.823 0.019 0.000 0.985 48 V HN 0.235 nan 8.190 nan 0.000 0.454 49 T N 6.431 120.999 114.554 0.023 0.000 2.738 49 T HA 0.350 4.700 4.350 -0.000 0.000 0.298 49 T C -2.230 172.490 174.700 0.034 0.000 0.962 49 T CA -0.831 61.284 62.100 0.025 0.000 0.972 49 T CB 0.729 69.610 68.868 0.022 0.000 0.928 49 T HN 0.515 nan 8.240 nan 0.000 0.474 50 P HA 0.137 nan 4.420 nan 0.000 0.262 50 P C -0.297 177.046 177.300 0.071 0.000 1.182 50 P CA -0.055 63.081 63.100 0.060 0.000 0.761 50 P CB 0.502 32.240 31.700 0.064 0.000 0.795 51 K N 2.205 122.661 120.400 0.093 0.000 2.259 51 K HA 0.209 4.529 4.320 -0.000 0.000 0.249 51 K C -0.249 176.435 176.600 0.140 0.000 0.942 51 K CA -0.752 55.590 56.287 0.090 0.000 0.816 51 K CB 1.158 33.701 32.500 0.071 0.000 1.155 51 K HN 0.291 nan 8.250 nan 0.000 0.428 52 E N 3.662 123.908 120.200 0.077 0.000 2.529 52 E HA -0.129 4.221 4.350 -0.000 0.000 0.259 52 E C 0.225 176.865 176.600 0.067 0.000 0.966 52 E CA 0.511 56.919 56.400 0.013 0.000 0.937 52 E CB 0.282 29.943 29.700 -0.064 0.000 0.923 52 E HN 0.729 nan 8.360 nan 0.000 0.468 53 W N 3.491 124.792 121.300 0.001 0.000 2.968 53 W HA 0.207 4.867 4.660 -0.000 0.000 0.253 53 W C 0.789 177.308 176.519 0.001 0.000 1.150 53 W CA -0.472 56.874 57.345 0.001 0.000 1.463 53 W CB -0.028 29.433 29.460 0.002 0.000 0.906 53 W HN 0.266 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.856 120.500 -1.073 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.553 56.100 -0.911 0.000 0.921 54 R CB 0.000 29.530 30.300 -1.283 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535