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 1log_1_B DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FHSELA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.627 174.700 -0.122 0.000 1.109 2 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 3 S N 1.304 116.847 115.700 -0.262 0.000 2.542 3 S HA 0.827 5.297 4.470 0.001 0.000 0.293 3 S C -1.618 172.756 174.600 -0.376 0.000 1.089 3 S CA -0.893 57.203 58.200 -0.172 0.000 0.961 3 S CB 1.171 64.325 63.200 -0.078 0.000 1.062 3 S HN 0.631 nan 8.310 nan 0.000 0.483 4 Y N 0.800 121.110 120.300 0.016 0.000 2.406 4 Y HA 0.568 5.118 4.550 0.001 0.000 0.340 4 Y C 0.220 176.132 175.900 0.020 0.000 0.975 4 Y CA -0.749 57.361 58.100 0.016 0.000 1.056 4 Y CB 2.243 40.712 38.460 0.015 0.000 1.210 4 Y HN 0.663 nan 8.280 nan 0.000 0.448 5 T N 1.821 116.462 114.554 0.146 0.000 2.881 5 T HA 0.703 5.053 4.350 0.001 0.000 0.290 5 T C -1.565 173.185 174.700 0.083 0.000 1.000 5 T CA -0.698 61.458 62.100 0.094 0.000 0.978 5 T CB 1.931 70.832 68.868 0.055 0.000 0.997 5 T HN 0.414 nan 8.240 nan 0.000 0.443 6 L N 2.265 123.530 121.223 0.070 0.000 2.431 6 L HA 0.733 5.073 4.340 0.001 0.000 0.266 6 L C -1.608 175.290 176.870 0.047 0.000 0.978 6 L CA -0.549 54.324 54.840 0.055 0.000 0.822 6 L CB 2.161 44.252 42.059 0.052 0.000 1.310 6 L HN 0.825 nan 8.230 nan 0.000 0.409 7 N N 2.990 121.713 118.700 0.039 0.000 2.258 7 N HA 0.758 5.498 4.740 0.001 0.000 0.299 7 N C -1.611 173.918 175.510 0.032 0.000 1.047 7 N CA -0.716 52.355 53.050 0.036 0.000 0.814 7 N CB 1.927 40.433 38.487 0.032 0.000 1.413 7 N HN 0.428 nan 8.380 nan 0.000 0.478 8 E N 0.775 120.994 120.200 0.033 0.000 2.354 8 E HA 0.208 4.559 4.350 0.001 0.000 0.283 8 E C -1.216 175.408 176.600 0.039 0.000 0.938 8 E CA -0.621 55.798 56.400 0.031 0.000 0.777 8 E CB 2.329 32.044 29.700 0.024 0.000 1.222 8 E HN 0.194 nan 8.360 nan 0.000 0.423 9 V N 2.557 122.496 119.914 0.042 0.000 2.421 9 V HA 0.138 4.259 4.120 0.001 0.000 0.271 9 V C -0.010 176.129 176.094 0.075 0.000 1.031 9 V CA -0.103 62.228 62.300 0.052 0.000 1.032 9 V CB 0.649 32.500 31.823 0.047 0.000 1.009 9 V HN 0.340 nan 8.190 nan 0.000 0.477 10 V N 8.157 128.126 119.914 0.093 0.000 2.357 10 V HA 0.308 4.429 4.120 0.001 0.000 0.281 10 V C -1.901 174.307 176.094 0.189 0.000 1.015 10 V CA -1.321 61.072 62.300 0.154 0.000 0.827 10 V CB 1.787 33.673 31.823 0.105 0.000 1.018 10 V HN 0.789 nan 8.190 nan 0.000 0.432 11 P HA 0.119 nan 4.420 nan 0.000 0.256 11 P C 0.945 178.267 177.300 0.036 0.000 1.688 11 P CA -0.266 62.880 63.100 0.075 0.000 1.162 11 P CB 1.007 32.707 31.700 -0.001 0.000 1.870 12 L N 2.694 123.981 121.223 0.107 0.000 2.103 12 L HA -0.238 4.103 4.340 0.001 0.000 0.215 12 L C 2.368 179.237 176.870 -0.001 0.000 1.080 12 L CA 1.930 56.844 54.840 0.124 0.000 0.764 12 L CB -0.911 41.199 42.059 0.084 0.000 0.890 12 L HN 0.253 nan 8.230 nan 0.000 0.435 13 K N -0.689 119.666 120.400 -0.075 0.000 2.160 13 K HA -0.189 4.132 4.320 0.001 0.000 0.206 13 K C 1.704 178.188 176.600 -0.194 0.000 1.047 13 K CA 1.244 57.465 56.287 -0.109 0.000 0.930 13 K CB -0.175 32.262 32.500 -0.104 0.000 0.720 13 K HN 0.405 nan 8.250 nan 0.000 0.450 14 E N -0.311 119.651 120.200 -0.397 0.000 2.358 14 E HA -0.074 4.277 4.350 0.001 0.000 0.195 14 E C 1.402 177.612 176.600 -0.649 0.000 1.010 14 E CA 0.898 56.942 56.400 -0.594 0.000 0.856 14 E CB 0.038 29.210 29.700 -0.881 0.000 0.795 14 E HN 0.338 nan 8.360 nan 0.000 0.504 15 F N -0.717 119.233 119.950 0.001 0.000 2.712 15 F HA 0.198 4.725 4.527 0.000 0.000 0.297 15 F C 0.839 176.642 175.800 0.005 0.000 1.114 15 F CA -0.210 57.792 58.000 0.004 0.000 1.305 15 F CB 0.609 39.611 39.000 0.004 0.000 1.086 15 F HN -0.296 nan 8.300 nan 0.000 0.599 16 V N 1.404 121.400 119.914 0.137 0.000 2.769 16 V HA 0.470 4.590 4.120 0.001 0.000 0.312 16 V C -1.959 174.164 176.094 0.049 0.000 1.061 16 V CA -2.112 60.246 62.300 0.097 0.000 0.931 16 V CB 2.174 34.060 31.823 0.106 0.000 1.010 16 V HN -0.132 nan 8.190 nan 0.000 0.433 17 P HA 0.181 nan 4.420 nan 0.000 0.271 17 P C 0.505 177.828 177.300 0.037 0.000 1.238 17 P CA -0.118 63.014 63.100 0.053 0.000 0.794 17 P CB 0.643 32.391 31.700 0.080 0.000 0.959 18 E N -0.823 119.399 120.200 0.035 0.000 2.106 18 E HA -0.104 4.247 4.350 0.001 0.000 0.192 18 E C -0.199 176.313 176.600 -0.146 0.000 0.984 18 E CA 1.133 57.495 56.400 -0.062 0.000 0.806 18 E CB -0.045 29.617 29.700 -0.063 0.000 0.750 18 E HN 0.443 nan 8.360 nan 0.000 0.458 19 W N 0.575 121.871 121.300 -0.006 0.000 2.529 19 W HA 0.391 5.051 4.660 0.000 0.000 0.321 19 W C -0.592 175.920 176.519 -0.011 0.000 1.047 19 W CA -0.856 56.483 57.345 -0.010 0.000 1.216 19 W CB 1.398 30.851 29.460 -0.012 0.000 1.357 19 W HN -0.257 nan 8.180 nan 0.000 0.489 20 V N 0.725 120.766 119.914 0.211 0.000 3.102 20 V HA 0.672 4.792 4.120 0.001 0.000 0.312 20 V C -0.622 175.517 176.094 0.075 0.000 1.135 20 V CA -1.726 60.638 62.300 0.107 0.000 1.022 20 V CB 2.084 33.936 31.823 0.048 0.000 1.056 20 V HN 0.547 nan 8.190 nan 0.000 0.436 21 R N 1.603 122.119 120.500 0.026 0.000 2.589 21 R HA 0.742 5.083 4.340 0.001 0.000 0.293 21 R C -0.704 175.562 176.300 -0.056 0.000 0.963 21 R CA -0.676 55.414 56.100 -0.017 0.000 0.905 21 R CB 1.989 32.284 30.300 -0.008 0.000 1.144 21 R HN 0.954 nan 8.270 nan 0.000 0.459 22 I N -1.218 119.281 120.570 -0.119 0.000 2.607 22 I HA 0.891 5.062 4.170 0.001 0.000 0.305 22 I C 0.108 176.169 176.117 -0.094 0.000 0.995 22 I CA -0.535 60.673 61.300 -0.154 0.000 1.148 22 I CB 2.213 40.007 38.000 -0.344 0.000 1.323 22 I HN 0.679 nan 8.210 nan 0.000 0.461 23 G N 3.416 112.109 108.800 -0.179 0.000 2.427 23 G HA2 0.536 4.497 3.960 0.001 0.000 0.306 23 G HA3 0.536 4.497 3.960 0.001 0.000 0.306 23 G C -1.931 172.646 174.900 -0.540 0.000 1.280 23 G CA -0.752 44.161 45.100 -0.312 0.000 0.837 23 G HN 0.532 nan 8.290 nan 0.000 0.482 24 F N -0.019 119.807 119.950 -0.206 0.000 2.561 24 F HA 0.857 5.384 4.527 0.001 0.000 0.321 24 F C 0.556 176.271 175.800 -0.142 0.000 1.065 24 F CA -0.843 57.029 58.000 -0.214 0.000 0.934 24 F CB 2.595 41.409 39.000 -0.310 0.000 1.215 24 F HN 0.489 nan 8.300 nan 0.000 0.471 25 S N 0.738 116.485 115.700 0.079 0.000 2.549 25 S HA 0.929 5.399 4.470 0.001 0.000 0.280 25 S C -1.483 173.069 174.600 -0.080 0.000 1.109 25 S CA -0.371 57.824 58.200 -0.007 0.000 0.905 25 S CB 1.506 64.692 63.200 -0.023 0.000 1.081 25 S HN 1.023 nan 8.310 nan 0.000 0.477 26 A N 2.071 124.810 122.820 -0.136 0.000 2.547 26 A HA 0.839 5.160 4.320 0.001 0.000 0.297 26 A C -0.453 177.004 177.584 -0.212 0.000 1.056 26 A CA -0.551 51.301 52.037 -0.309 0.000 0.688 26 A CB 1.402 20.126 19.000 -0.461 0.000 1.282 26 A HN 1.073 nan 8.150 nan 0.000 0.400 27 T N -1.239 113.189 114.554 -0.211 0.000 2.865 27 T HA 0.918 5.268 4.350 0.001 0.000 0.294 27 T C -0.161 174.562 174.700 0.037 0.000 1.119 27 T CA -0.099 61.967 62.100 -0.057 0.000 1.007 27 T CB 1.609 70.457 68.868 -0.033 0.000 1.225 27 T HN 1.753 nan 8.240 nan 0.000 0.515 28 T N -2.430 112.175 114.554 0.084 0.000 2.896 28 T HA 0.852 5.203 4.350 0.001 0.000 0.297 28 T C 0.370 175.127 174.700 0.095 0.000 1.108 28 T CA -0.220 61.964 62.100 0.140 0.000 1.004 28 T CB 1.682 70.668 68.868 0.197 0.000 1.159 28 T HN 1.102 nan 8.240 nan 0.000 0.499 29 G N -0.046 108.816 108.800 0.104 0.000 3.088 29 G HA2 0.572 4.533 3.960 0.001 0.000 0.197 29 G HA3 0.572 4.533 3.960 0.001 0.000 0.197 29 G C 1.172 176.136 174.900 0.107 0.000 1.611 29 G CA 0.049 45.196 45.100 0.078 0.000 0.771 29 G HN 1.039 nan 8.290 nan 0.000 0.789 30 A N -0.652 122.218 122.820 0.083 0.000 2.016 30 A HA 0.384 4.705 4.320 0.001 0.000 0.217 30 A C 1.030 178.686 177.584 0.120 0.000 1.162 30 A CA 1.506 53.598 52.037 0.091 0.000 0.662 30 A CB -0.138 18.890 19.000 0.048 0.000 0.812 30 A HN 0.403 nan 8.150 nan 0.000 0.450 31 E N -1.596 118.650 120.200 0.076 0.000 2.249 31 E HA 0.661 5.012 4.350 0.001 0.000 0.263 31 E C -0.753 175.877 176.600 0.050 0.000 0.950 31 E CA -0.560 55.810 56.400 -0.049 0.000 0.827 31 E CB 1.244 30.893 29.700 -0.086 0.000 1.220 31 E HN 0.342 nan 8.360 nan 0.000 0.411 32 F N -0.343 119.608 119.950 0.000 0.000 2.711 32 F HA 0.940 5.467 4.527 0.000 0.000 0.313 32 F C -1.166 174.608 175.800 -0.043 0.000 1.141 32 F CA -1.085 56.915 58.000 0.001 0.000 0.941 32 F CB 0.973 39.972 39.000 -0.001 0.000 1.349 32 F HN 0.511 nan 8.300 nan 0.000 0.464 33 A N 0.588 123.493 122.820 0.141 0.000 2.608 33 A HA 0.880 5.200 4.320 0.001 0.000 0.292 33 A C -1.695 175.787 177.584 -0.169 0.000 1.066 33 A CA -0.533 51.450 52.037 -0.090 0.000 0.676 33 A CB 0.871 19.678 19.000 -0.320 0.000 1.277 33 A HN 1.920 nan 8.150 nan 0.000 0.413 34 A N 1.035 123.748 122.820 -0.178 0.000 2.310 34 A HA 0.711 5.031 4.320 0.001 0.000 0.299 34 A C -0.534 176.882 177.584 -0.280 0.000 1.147 34 A CA -0.338 51.621 52.037 -0.130 0.000 0.818 34 A CB 0.266 19.233 19.000 -0.055 0.000 1.096 34 A HN 0.768 nan 8.150 nan 0.000 0.495 35 H N 1.723 120.777 119.070 -0.026 0.000 2.589 35 H HA 0.416 4.972 4.556 0.001 0.000 0.335 35 H C -0.867 174.409 175.328 -0.087 0.000 1.019 35 H CA -0.219 55.793 56.048 -0.059 0.000 1.213 35 H CB 1.411 31.136 29.762 -0.061 0.000 1.472 35 H HN 0.802 nan 8.280 nan 0.000 0.508 36 E N 1.751 121.943 120.200 -0.014 0.000 2.369 36 E HA 0.527 4.878 4.350 0.001 0.000 0.270 36 E C -0.894 175.620 176.600 -0.145 0.000 0.909 36 E CA -1.082 55.276 56.400 -0.070 0.000 0.775 36 E CB 3.340 33.010 29.700 -0.051 0.000 1.270 36 E HN 0.126 nan 8.360 nan 0.000 0.445 37 V N 2.474 122.270 119.914 -0.196 0.000 2.604 37 V HA 0.163 4.284 4.120 0.001 0.000 0.305 37 V C -0.052 175.966 176.094 -0.127 0.000 1.043 37 V CA -0.450 61.688 62.300 -0.270 0.000 0.888 37 V CB 1.588 33.064 31.823 -0.577 0.000 0.995 37 V HN 0.606 nan 8.190 nan 0.000 0.429 38 L N 3.105 124.283 121.223 -0.075 0.000 2.515 38 L HA 0.343 4.683 4.340 0.001 0.000 0.223 38 L C 0.814 177.713 176.870 0.047 0.000 1.079 38 L CA 0.753 55.588 54.840 -0.008 0.000 0.857 38 L CB 0.352 42.410 42.059 -0.002 0.000 1.050 38 L HN 0.855 nan 8.230 nan 0.000 0.476 39 S N -3.027 112.722 115.700 0.081 0.000 2.567 39 S HA 0.562 5.032 4.470 0.001 0.000 0.270 39 S C -2.081 172.714 174.600 0.325 0.000 1.152 39 S CA -0.786 57.524 58.200 0.184 0.000 0.835 39 S CB 1.736 65.030 63.200 0.158 0.000 1.115 39 S HN 0.051 nan 8.310 nan 0.000 0.459 40 W N 1.689 123.103 121.300 0.190 0.000 3.259 40 W HA 0.680 5.341 4.660 0.001 0.000 0.331 40 W C -2.592 174.094 176.519 0.279 0.000 1.144 40 W CA -1.392 56.113 57.345 0.265 0.000 1.227 40 W CB 1.468 31.110 29.460 0.304 0.000 1.371 40 W HN 0.849 nan 8.180 nan 0.000 0.491 41 Y N 7.076 127.610 120.300 0.390 0.000 2.391 41 Y HA 0.697 5.248 4.550 0.001 0.000 0.341 41 Y C -1.979 173.983 175.900 0.104 0.000 0.965 41 Y CA -1.742 56.444 58.100 0.143 0.000 1.067 41 Y CB 1.350 39.899 38.460 0.150 0.000 1.199 41 Y HN 0.239 nan 8.280 nan 0.000 0.450 42 F N 6.352 125.665 119.950 -1.062 0.000 2.591 42 F HA 0.504 5.031 4.527 0.001 0.000 0.309 42 F C -1.822 173.552 175.800 -0.710 0.000 1.098 42 F CA -0.480 57.070 58.000 -0.751 0.000 0.937 42 F CB 1.414 40.021 39.000 -0.654 0.000 1.250 42 F HN 0.665 nan 8.300 nan 0.000 0.447 43 H N 3.389 121.629 119.070 -1.384 0.000 2.947 43 H HA 0.579 5.136 4.556 0.001 0.000 0.354 43 H C -1.852 172.902 175.328 -0.957 0.000 1.085 43 H CA -0.320 55.198 56.048 -0.882 0.000 1.253 43 H CB 2.098 31.618 29.762 -0.404 0.000 1.757 43 H HN 0.759 nan 8.280 nan 0.000 0.523 44 S N 4.173 119.201 115.700 -1.119 0.000 2.599 44 S HA 0.474 4.945 4.470 0.001 0.000 0.287 44 S C -0.800 173.433 174.600 -0.611 0.000 1.105 44 S CA -0.958 56.836 58.200 -0.677 0.000 0.899 44 S CB 3.174 66.197 63.200 -0.295 0.000 1.100 44 S HN 0.647 nan 8.310 nan 0.000 0.482 45 E N 1.051 121.057 120.200 -0.322 0.000 2.302 45 E HA 0.374 4.724 4.350 0.001 0.000 0.263 45 E C -2.138 174.385 176.600 -0.128 0.000 0.897 45 E CA -0.539 55.746 56.400 -0.193 0.000 0.809 45 E CB 1.743 31.395 29.700 -0.081 0.000 1.270 45 E HN 0.677 nan 8.360 nan 0.000 0.410 46 L N 3.536 124.685 121.223 -0.123 0.000 2.287 46 L HA 0.623 4.964 4.340 0.001 0.000 0.287 46 L C -0.071 176.751 176.870 -0.079 0.000 1.022 46 L CA -0.177 54.597 54.840 -0.110 0.000 0.814 46 L CB 1.097 43.065 42.059 -0.153 0.000 1.217 46 L HN 0.571 nan 8.230 nan 0.000 0.420 47 A N 0.000 122.784 122.820 -0.061 0.000 2.254 47 A HA 0.000 4.320 4.320 0.001 0.000 0.244 47 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 47 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 47 A HN 0.000 nan 8.150 nan 0.000 0.486