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 2koe_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVFAFASMLC LLNSTVNPII YALRSKDLRH AFRSMFPSAE 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 T HA 0.000 4.417 4.350 0.112 0.000 0.228 1 T C 0.000 174.797 174.700 0.162 0.000 1.109 1 T CA 0.000 62.169 62.100 0.115 0.000 1.349 1 T CB 0.000 68.939 68.868 0.118 0.000 0.612 2 V N 0.585 120.578 119.914 0.133 0.000 2.453 2 V HA -0.399 3.790 4.120 0.115 0.000 0.252 2 V C 0.760 176.995 176.094 0.235 0.000 1.068 2 V CA 2.581 64.969 62.300 0.147 0.000 1.070 2 V CB -0.625 31.253 31.823 0.091 0.000 0.664 2 V HN 0.041 8.287 8.190 0.095 0.000 0.461 3 F N 1.796 121.792 119.950 0.077 0.000 2.171 3 F HA -0.341 4.225 4.527 0.065 0.000 0.300 3 F C 1.519 177.365 175.800 0.077 0.000 1.090 3 F CA 3.288 61.328 58.000 0.066 0.000 1.293 3 F CB -0.776 38.248 39.000 0.040 0.000 1.013 3 F HN 0.017 8.506 8.300 0.360 0.027 0.486 4 A N 0.231 123.179 122.820 0.214 0.000 1.933 4 A HA -0.337 4.026 4.320 0.071 0.000 0.218 4 A C 1.554 179.181 177.584 0.071 0.000 1.175 4 A CA 3.105 55.212 52.037 0.116 0.000 0.628 4 A CB -1.324 17.759 19.000 0.138 0.000 0.814 4 A HN 0.303 8.488 8.150 0.266 0.125 0.444 5 F N 0.167 120.101 119.950 -0.026 0.000 2.031 5 F HA -0.461 4.041 4.527 -0.042 0.000 0.295 5 F C 1.025 176.768 175.800 -0.094 0.000 1.133 5 F CA 3.794 61.767 58.000 -0.045 0.000 1.188 5 F CB -0.006 38.984 39.000 -0.017 0.000 0.974 5 F HN -0.587 7.809 8.300 0.329 0.101 0.473 6 A N -2.097 120.763 122.820 0.067 0.000 1.958 6 A HA -0.517 3.780 4.320 -0.038 0.000 0.221 6 A C 2.045 179.493 177.584 -0.226 0.000 1.178 6 A CA 3.437 55.408 52.037 -0.109 0.000 0.642 6 A CB -1.048 17.819 19.000 -0.222 0.000 0.816 6 A HN 0.878 9.013 8.150 0.154 0.108 0.453 7 S N -0.324 115.207 115.700 -0.281 0.000 2.335 7 S HA -0.310 4.000 4.470 -0.267 0.000 0.216 7 S C 2.106 176.594 174.600 -0.185 0.000 1.032 7 S CA 4.265 62.316 58.200 -0.247 0.000 1.000 7 S CB -0.263 62.817 63.200 -0.200 0.000 0.928 7 S HN 0.209 8.235 8.310 -0.269 0.123 0.434 8 M N 1.991 121.475 119.600 -0.193 0.000 2.106 8 M HA -0.474 3.890 4.480 -0.193 0.000 0.259 8 M C 2.263 178.414 176.300 -0.248 0.000 1.068 8 M CA 4.114 59.274 55.300 -0.233 0.000 1.100 8 M CB 0.019 32.432 32.600 -0.312 0.000 1.351 8 M HN 0.275 8.349 8.290 -0.171 0.113 0.404 9 L N -0.759 120.299 121.223 -0.274 0.000 1.961 9 L HA -0.338 3.865 4.340 -0.228 0.000 0.210 9 L C 2.327 179.116 176.870 -0.136 0.000 1.072 9 L CA 3.633 58.346 54.840 -0.213 0.000 0.749 9 L CB -1.161 40.794 42.059 -0.173 0.000 0.889 9 L HN 0.709 8.642 8.230 -0.294 0.121 0.432 10 C N -3.808 115.415 119.300 -0.128 0.000 2.398 10 C HA -0.356 4.058 4.460 -0.076 0.000 0.279 10 C C 1.417 176.355 174.990 -0.087 0.000 1.250 10 C CA 3.749 62.708 59.018 -0.098 0.000 1.786 10 C CB -1.067 26.605 27.740 -0.114 0.000 2.018 10 C HN 0.294 8.316 8.230 -0.147 0.120 0.494 11 L N -1.973 119.188 121.223 -0.104 0.000 2.255 11 L HA 0.025 4.326 4.340 -0.064 0.000 0.196 11 L C 1.496 178.316 176.870 -0.083 0.000 1.202 11 L CA 2.444 57.233 54.840 -0.085 0.000 0.819 11 L CB 0.255 42.260 42.059 -0.091 0.000 1.006 11 L HN 0.224 8.163 8.230 -0.130 0.213 0.480 12 L N -1.668 119.485 121.223 -0.117 0.000 2.129 12 L HA -0.555 3.733 4.340 -0.086 0.000 0.212 12 L C 1.774 178.604 176.870 -0.067 0.000 1.087 12 L CA 3.413 58.185 54.840 -0.114 0.000 0.757 12 L CB -0.394 41.541 42.059 -0.207 0.000 0.896 12 L HN -0.063 8.019 8.230 -0.143 0.062 0.434 13 N N -2.103 116.548 118.700 -0.081 0.000 2.176 13 N HA -0.199 4.745 4.740 -0.014 -0.213 0.187 13 N C 2.517 178.014 175.510 -0.021 0.000 1.043 13 N CA 2.696 55.720 53.050 -0.042 0.000 0.851 13 N CB 0.310 38.760 38.487 -0.063 0.000 1.018 13 N HN -0.165 8.019 8.380 -0.113 0.128 0.436 14 S N -0.455 115.224 115.700 -0.034 0.000 2.400 14 S HA -0.188 4.271 4.470 -0.018 0.000 0.232 14 S C 1.688 176.280 174.600 -0.013 0.000 1.025 14 S CA 3.109 61.295 58.200 -0.023 0.000 0.993 14 S CB 0.083 63.264 63.200 -0.031 0.000 0.808 14 S HN -0.136 8.142 8.310 -0.052 0.000 0.478 15 T N 0.402 114.949 114.554 -0.012 0.000 3.057 15 T HA -0.015 4.333 4.350 -0.002 0.000 0.254 15 T C -1.202 173.513 174.700 0.026 0.000 1.094 15 T CA 1.295 63.394 62.100 -0.000 0.000 1.088 15 T CB 1.008 69.871 68.868 -0.009 0.000 0.934 15 T HN 0.086 8.190 8.240 -0.024 0.122 0.497 16 V N -3.125 116.818 119.914 0.048 0.000 2.777 16 V HA 0.346 4.516 4.120 0.082 0.000 0.267 16 V C -2.081 174.119 176.094 0.177 0.000 1.031 16 V CA -1.186 61.188 62.300 0.123 0.000 0.921 16 V CB 0.754 32.698 31.823 0.201 0.000 1.055 16 V HN -0.906 7.164 8.190 0.030 0.138 0.485 17 N N 3.168 121.926 118.700 0.096 0.000 2.439 17 N HA 0.265 5.127 4.740 0.204 0.000 0.318 17 N C -1.925 173.589 175.510 0.007 0.000 0.676 17 N CA 1.962 55.072 53.050 0.100 0.000 0.624 17 N CB 1.182 39.717 38.487 0.080 0.000 2.376 17 N HN 0.128 8.528 8.380 0.034 0.000 1.245 18 P HA 0.027 4.436 4.420 -0.018 0.000 0.269 18 P C -1.359 175.908 177.300 -0.055 0.000 1.376 18 P CA 1.422 64.507 63.100 -0.025 0.000 0.775 18 P CB -1.374 30.316 31.700 -0.018 0.000 1.345 19 I N -3.434 117.077 120.570 -0.098 0.000 3.632 19 I HA -0.019 4.089 4.170 -0.104 0.000 0.246 19 I C 0.567 176.564 176.117 -0.200 0.000 1.125 19 I CA 1.244 62.457 61.300 -0.144 0.000 1.519 19 I CB 0.727 38.621 38.000 -0.176 0.000 1.555 19 I HN -0.317 7.648 8.210 -0.101 0.184 0.452 20 I N -3.069 117.290 120.570 -0.351 0.000 3.664 20 I HA 0.021 4.066 4.170 -0.208 0.000 0.251 20 I C 0.408 176.373 176.117 -0.253 0.000 1.134 20 I CA 0.735 61.819 61.300 -0.360 0.000 1.520 20 I CB 0.175 37.843 38.000 -0.552 0.000 1.638 20 I HN -0.651 7.283 8.210 -0.461 0.000 0.431 21 Y N -0.853 119.444 120.300 -0.005 0.000 2.241 21 Y HA -0.341 4.211 4.550 0.003 0.000 0.286 21 Y C 1.512 177.417 175.900 0.007 0.000 1.166 21 Y CA 1.010 59.112 58.100 0.005 0.000 1.203 21 Y CB -1.225 37.244 38.460 0.016 0.000 0.977 21 Y HN -0.207 7.187 8.280 -1.477 0.000 0.529 22 A N -1.903 120.974 122.820 0.096 0.000 1.285 22 A HA -0.457 3.932 4.320 0.031 -0.051 0.233 22 A C -0.405 177.228 177.584 0.080 0.000 0.551 22 A CA 2.430 54.502 52.037 0.059 0.000 1.094 22 A CB -1.216 17.807 19.000 0.038 0.000 1.471 22 A HN 0.229 8.298 8.150 0.028 0.098 0.723 23 L N -8.371 112.910 121.223 0.096 0.000 2.579 23 L HA -0.085 4.304 4.340 0.082 0.000 0.301 23 L C -1.338 175.585 176.870 0.087 0.000 1.133 23 L CA 0.161 55.050 54.840 0.081 0.000 1.545 23 L CB 1.639 43.733 42.059 0.059 0.000 2.643 23 L HN 0.275 8.522 8.230 0.106 0.047 0.517 24 R N 0.325 120.873 120.500 0.080 0.000 2.694 24 R HA -0.066 4.316 4.340 0.069 0.000 0.268 24 R C 0.490 176.838 176.300 0.081 0.000 1.061 24 R CA 1.568 57.711 56.100 0.072 0.000 1.133 24 R CB 0.562 30.897 30.300 0.057 0.000 1.020 24 R HN -0.272 8.043 8.270 0.075 0.000 0.475 25 S N 0.818 116.554 115.700 0.060 0.000 2.489 25 S HA -0.447 4.036 4.470 0.023 0.000 0.243 25 S C 1.046 175.663 174.600 0.029 0.000 1.283 25 S CA 2.960 61.187 58.200 0.045 0.000 1.635 25 S CB -1.914 61.325 63.200 0.065 0.000 2.140 25 S HN 0.560 8.901 8.310 0.052 0.000 0.658 26 K N 1.146 121.590 120.400 0.073 0.000 2.059 26 K HA -0.467 3.852 4.320 -0.003 0.000 0.212 26 K C 1.376 177.985 176.600 0.015 0.000 1.050 26 K CA 2.791 59.124 56.287 0.076 0.000 0.927 26 K CB -0.463 32.121 32.500 0.140 0.000 0.714 26 K HN -0.017 8.027 8.250 0.100 0.266 0.447 27 D N -1.798 118.635 120.400 0.054 0.000 2.191 27 D HA -0.304 4.488 4.640 0.254 0.000 0.190 27 D C 2.734 178.793 176.300 -0.403 0.000 1.007 27 D CA 3.275 57.255 54.000 -0.032 0.000 0.865 27 D CB -0.086 40.732 40.800 0.030 0.000 0.929 27 D HN -0.360 8.064 8.370 0.087 -0.002 0.447 28 L N -1.829 119.256 121.223 -0.230 0.000 2.127 28 L HA -0.218 3.994 4.340 -0.215 0.000 0.203 28 L C 1.899 178.640 176.870 -0.215 0.000 1.080 28 L CA 2.155 56.875 54.840 -0.201 0.000 0.768 28 L CB -0.117 41.892 42.059 -0.083 0.000 0.924 28 L HN -0.290 7.765 8.230 -0.118 0.104 0.444 29 R N 0.190 120.560 120.500 -0.216 0.000 2.154 29 R HA -0.476 3.755 4.340 -0.182 0.000 0.236 29 R C 2.208 178.367 176.300 -0.235 0.000 1.121 29 R CA 3.513 59.456 56.100 -0.262 0.000 0.915 29 R CB -0.548 29.457 30.300 -0.490 0.000 0.856 29 R HN 0.620 8.619 8.270 -0.170 0.169 0.431 30 H N -2.949 116.033 119.070 -0.147 0.000 2.333 30 H HA -0.143 4.344 4.556 -0.114 0.000 0.302 30 H C 1.379 176.715 175.328 0.013 0.000 1.075 30 H CA 2.141 58.135 56.048 -0.090 0.000 1.348 30 H CB -0.540 29.163 29.762 -0.098 0.000 1.393 30 H HN -0.397 7.662 8.280 -0.368 0.000 0.509 31 A N -0.948 121.572 122.820 -0.500 0.000 1.903 31 A HA -0.400 3.950 4.320 0.050 0.000 0.219 31 A C 2.182 179.796 177.584 0.051 0.000 1.191 31 A CA 2.446 54.408 52.037 -0.125 0.000 0.638 31 A CB -0.787 18.084 19.000 -0.216 0.000 0.823 31 A HN -0.688 6.489 8.150 -1.622 0.000 0.451 32 F N -0.585 119.288 119.950 -0.128 0.000 2.063 32 F HA -0.341 4.244 4.527 0.098 0.000 0.298 32 F C 2.097 177.901 175.800 0.007 0.000 1.109 32 F CA 2.886 60.861 58.000 -0.042 0.000 1.212 32 F CB 0.035 38.925 39.000 -0.184 0.000 0.973 32 F HN 0.658 8.835 8.300 -0.001 0.122 0.480 33 R N -2.815 117.828 120.500 0.237 0.000 2.391 33 R HA -0.054 4.372 4.340 0.144 0.000 0.225 33 R C -0.558 175.817 176.300 0.125 0.000 1.079 33 R CA 0.780 56.958 56.100 0.130 0.000 1.147 33 R CB -0.893 29.425 30.300 0.030 0.000 1.103 33 R HN -0.467 7.814 8.270 0.153 0.081 0.499 34 S N -3.602 112.186 115.700 0.146 0.000 2.775 34 S HA 0.084 4.609 4.470 0.092 0.000 0.227 34 S C -0.984 173.673 174.600 0.094 0.000 0.845 34 S CA 1.119 59.386 58.200 0.111 0.000 1.407 34 S CB 1.747 65.023 63.200 0.127 0.000 1.259 34 S HN 0.272 8.449 8.310 0.185 0.244 0.612 35 M N -2.063 117.601 119.600 0.106 0.000 1.538 35 M HA -0.006 4.494 4.480 0.033 0.000 0.174 35 M C -1.059 175.267 176.300 0.043 0.000 1.189 35 M CA 0.769 56.102 55.300 0.056 0.000 0.763 35 M CB 2.055 34.677 32.600 0.038 0.000 1.633 35 M HN 0.109 8.494 8.290 0.159 0.000 0.618 36 F N 5.460 125.339 119.950 -0.119 0.000 2.549 36 F HA -0.169 4.178 4.527 -0.301 0.000 0.400 36 F C -0.346 175.382 175.800 -0.120 0.000 1.011 36 F CA 0.016 57.854 58.000 -0.270 0.000 1.148 36 F CB 0.509 39.068 39.000 -0.736 0.000 0.993 36 F HN -0.495 7.812 8.300 0.184 0.103 0.540 37 P HA -0.046 4.257 4.420 -0.195 0.000 0.226 37 P C -1.012 176.018 177.300 -0.450 0.000 1.161 37 P CA 0.283 63.143 63.100 -0.399 0.000 0.804 37 P CB 0.455 31.937 31.700 -0.363 0.000 0.829 38 S N -3.012 112.091 115.700 -0.995 0.000 3.561 38 S HA -0.350 3.854 4.470 -0.444 0.000 0.318 38 S C -0.412 174.049 174.600 -0.233 0.000 1.181 38 S CA 0.052 57.993 58.200 -0.431 0.000 0.916 38 S CB -0.290 62.961 63.200 0.085 0.000 0.966 38 S HN -0.191 6.896 8.310 -2.039 0.000 0.550 39 A N -1.448 121.186 122.820 -0.311 0.000 1.873 39 A HA -0.131 4.120 4.320 -0.115 0.000 0.215 39 A C -0.294 177.226 177.584 -0.107 0.000 1.186 39 A CA 1.604 53.541 52.037 -0.165 0.000 0.616 39 A CB 0.208 19.107 19.000 -0.169 0.000 0.823 39 A HN -0.121 7.711 8.150 -0.480 0.030 0.442 40 E N 0.000 120.128 120.200 -0.121 0.000 2.725 40 E HA 0.000 4.335 4.350 -0.024 0.000 0.291 40 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 40 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 40 E HN 0.000 8.239 8.360 -0.201 0.000 0.440