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 2sge_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTEEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.147 176.094 0.089 0.000 1.182 6 V CA 0.000 62.368 62.300 0.113 0.000 1.235 6 V CB 0.000 31.872 31.823 0.081 0.000 1.184 7 D N 5.059 125.513 120.400 0.090 0.000 2.408 7 D HA 0.586 5.226 4.640 -0.000 0.000 0.243 7 D C 0.094 176.456 176.300 0.104 0.000 1.075 7 D CA -0.220 53.831 54.000 0.085 0.000 0.832 7 D CB 1.927 42.776 40.800 0.081 0.000 1.162 7 D HN 0.754 nan 8.370 nan 0.000 0.515 8 c N 3.194 121.833 118.600 0.065 0.000 2.492 8 c HA 0.176 4.745 4.570 -0.000 0.000 0.317 8 c C 2.064 176.269 174.090 0.191 0.000 1.347 8 c CA 0.039 56.397 56.329 0.048 0.000 1.759 8 c CB -1.809 40.599 42.510 -0.170 0.000 2.127 8 c HN 0.759 nan 8.230 nan 0.000 0.579 9 S N 1.195 116.996 115.700 0.168 0.000 2.461 9 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 9 S C 1.026 175.697 174.600 0.119 0.000 1.005 9 S CA 1.045 59.317 58.200 0.120 0.000 0.942 9 S CB -0.256 62.986 63.200 0.069 0.000 0.776 9 S HN 0.664 nan 8.310 nan 0.000 0.514 10 E N 0.230 120.519 120.200 0.149 0.000 2.445 10 E HA 0.276 4.625 4.350 -0.000 0.000 0.189 10 E C -0.767 175.739 176.600 -0.158 0.000 1.069 10 E CA -0.118 56.272 56.400 -0.016 0.000 0.871 10 E CB -0.373 29.279 29.700 -0.081 0.000 0.991 10 E HN 0.642 nan 8.360 nan 0.000 0.481 11 Y N 1.044 121.337 120.300 -0.012 0.000 2.453 11 Y HA 0.401 4.950 4.550 -0.000 0.000 0.326 11 Y C -1.738 174.146 175.900 -0.027 0.000 1.186 11 Y CA -2.781 55.306 58.100 -0.022 0.000 1.200 11 Y CB 0.647 39.085 38.460 -0.037 0.000 1.247 11 Y HN -0.055 nan 8.280 nan 0.000 0.482 12 P HA 0.395 nan 4.420 nan 0.000 0.279 12 P C -1.655 175.614 177.300 -0.052 0.000 1.276 12 P CA -0.797 62.375 63.100 0.121 0.000 0.801 12 P CB 1.233 32.977 31.700 0.073 0.000 1.127 13 K N 0.081 120.464 120.400 -0.029 0.000 2.468 13 K HA 0.352 4.672 4.320 -0.000 0.000 0.252 13 K C -1.921 174.678 176.600 -0.002 0.000 0.932 13 K CA -1.418 54.815 56.287 -0.090 0.000 0.794 13 K CB 1.876 34.255 32.500 -0.202 0.000 1.241 13 K HN 0.182 nan 8.250 nan 0.000 0.428 14 P HA -0.033 nan 4.420 nan 0.000 0.226 14 P C -0.650 176.661 177.300 0.018 0.000 1.153 14 P CA 0.569 63.672 63.100 0.005 0.000 0.777 14 P CB 0.437 32.134 31.700 -0.005 0.000 0.794 15 A N -1.519 121.313 122.820 0.020 0.000 2.612 15 A HA 0.616 4.936 4.320 -0.000 0.000 0.293 15 A C -1.442 176.173 177.584 0.052 0.000 1.075 15 A CA -0.440 51.618 52.037 0.034 0.000 0.680 15 A CB 0.951 19.964 19.000 0.022 0.000 1.279 15 A HN 0.057 nan 8.150 nan 0.000 0.411 16 c N 1.063 119.703 118.600 0.065 0.000 2.698 16 c HA 0.791 5.361 4.570 -0.000 0.000 0.309 16 c C 0.837 174.970 174.090 0.072 0.000 1.186 16 c CA -0.129 56.251 56.329 0.085 0.000 1.474 16 c CB 1.349 43.929 42.510 0.117 0.000 2.020 16 c HN 1.116 nan 8.230 nan 0.000 0.474 17 T N -0.236 114.360 114.554 0.071 0.000 2.802 17 T HA 0.203 4.553 4.350 -0.000 0.000 0.305 17 T C 0.278 175.024 174.700 0.077 0.000 1.053 17 T CA 0.040 62.178 62.100 0.064 0.000 1.058 17 T CB 0.609 69.512 68.868 0.057 0.000 0.988 17 T HN 0.660 nan 8.240 nan 0.000 0.539 18 E N 1.216 121.459 120.200 0.073 0.000 2.511 18 E HA 0.118 4.468 4.350 -0.000 0.000 0.214 18 E C 0.515 177.176 176.600 0.102 0.000 1.062 18 E CA -0.274 56.177 56.400 0.085 0.000 1.213 18 E CB -0.001 29.737 29.700 0.064 0.000 1.214 18 E HN 0.784 nan 8.360 nan 0.000 0.441 19 E N 0.259 120.523 120.200 0.107 0.000 2.283 19 E HA 0.083 4.433 4.350 -0.000 0.000 0.271 19 E C -0.866 175.844 176.600 0.184 0.000 1.031 19 E CA -0.838 55.637 56.400 0.125 0.000 0.868 19 E CB 1.144 30.898 29.700 0.090 0.000 1.094 19 E HN -0.007 nan 8.360 nan 0.000 0.401 20 Y N 1.911 122.234 120.300 0.038 0.000 2.369 20 Y HA 0.404 4.954 4.550 -0.001 0.000 0.337 20 Y C -0.671 175.253 175.900 0.040 0.000 0.961 20 Y CA -0.730 57.393 58.100 0.039 0.000 1.186 20 Y CB 0.853 39.331 38.460 0.030 0.000 1.139 20 Y HN 0.503 nan 8.280 nan 0.000 0.494 21 R N 6.828 127.120 120.500 -0.347 0.000 2.850 21 R HA 0.263 4.603 4.340 -0.000 0.000 0.266 21 R C -2.948 173.140 176.300 -0.354 0.000 1.782 21 R CA -1.782 54.142 56.100 -0.294 0.000 1.310 21 R CB 0.961 31.204 30.300 -0.095 0.000 1.337 21 R HN 0.423 nan 8.270 nan 0.000 0.546 22 P HA 0.077 nan 4.420 nan 0.000 0.268 22 P C -0.514 176.679 177.300 -0.177 0.000 1.205 22 P CA 0.090 62.959 63.100 -0.383 0.000 0.771 22 P CB 0.979 32.438 31.700 -0.402 0.000 0.858 23 L N 1.972 123.102 121.223 -0.155 0.000 2.362 23 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 23 L C 0.006 176.720 176.870 -0.259 0.000 1.002 23 L CA -0.923 53.752 54.840 -0.276 0.000 0.818 23 L CB 2.348 44.137 42.059 -0.450 0.000 1.298 23 L HN 0.432 nan 8.230 nan 0.000 0.420 24 c N 2.199 120.518 118.600 -0.469 0.000 2.281 24 c HA 0.784 5.354 4.570 -0.000 0.000 0.325 24 c C 0.795 174.714 174.090 -0.285 0.000 1.282 24 c CA -0.342 55.752 56.329 -0.392 0.000 1.640 24 c CB 0.100 42.131 42.510 -0.798 0.000 2.288 24 c HN 0.926 nan 8.230 nan 0.000 0.507 25 G N 3.476 112.321 108.800 0.074 0.000 2.528 25 G HA2 0.393 4.353 3.960 -0.000 0.000 0.289 25 G HA3 0.393 4.353 3.960 -0.000 0.000 0.289 25 G C 0.893 175.853 174.900 0.100 0.000 1.192 25 G CA 0.296 45.520 45.100 0.206 0.000 0.921 25 G HN 1.232 nan 8.290 nan 0.000 0.512 26 S N -0.830 114.931 115.700 0.103 0.000 2.515 26 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 26 S C 1.275 175.916 174.600 0.069 0.000 0.987 26 S CA 1.325 59.561 58.200 0.060 0.000 0.936 26 S CB -0.064 63.162 63.200 0.043 0.000 0.766 26 S HN 0.632 nan 8.310 nan 0.000 0.528 27 D N 1.217 121.681 120.400 0.107 0.000 2.328 27 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 27 D C 0.279 176.623 176.300 0.073 0.000 1.066 27 D CA -0.056 53.998 54.000 0.090 0.000 0.861 27 D CB -0.865 40.008 40.800 0.121 0.000 0.912 27 D HN 0.329 nan 8.370 nan 0.000 0.521 28 N N -0.525 118.218 118.700 0.072 0.000 2.878 28 N HA -0.218 4.522 4.740 -0.000 0.000 0.247 28 N C -0.138 175.383 175.510 0.019 0.000 1.021 28 N CA 0.817 53.893 53.050 0.042 0.000 0.873 28 N CB -1.414 37.093 38.487 0.033 0.000 1.128 28 N HN 0.490 nan 8.380 nan 0.000 0.571 29 K N 1.439 121.861 120.400 0.036 0.000 2.201 29 K HA 0.268 4.588 4.320 -0.000 0.000 0.278 29 K C -0.417 176.112 176.600 -0.119 0.000 1.027 29 K CA -0.129 56.093 56.287 -0.109 0.000 0.909 29 K CB 0.765 33.096 32.500 -0.281 0.000 1.062 29 K HN -0.099 nan 8.250 nan 0.000 0.465 30 T N 4.471 118.946 114.554 -0.132 0.000 2.769 30 T HA 0.079 4.429 4.350 -0.000 0.000 0.293 30 T C -0.728 173.872 174.700 -0.167 0.000 0.931 30 T CA 0.221 62.273 62.100 -0.080 0.000 1.139 30 T CB -0.247 68.611 68.868 -0.016 0.000 0.881 30 T HN 0.292 nan 8.240 nan 0.000 0.532 31 Y N 1.411 121.720 120.300 0.014 0.000 2.316 31 Y HA 0.403 4.952 4.550 -0.000 0.000 0.331 31 Y C 1.617 177.532 175.900 0.025 0.000 1.083 31 Y CA -0.558 57.579 58.100 0.063 0.000 1.206 31 Y CB 0.943 39.500 38.460 0.161 0.000 1.195 31 Y HN 0.769 nan 8.280 nan 0.000 0.497 32 G N 2.340 111.252 108.800 0.187 0.000 2.448 32 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 32 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 32 G C -0.010 174.912 174.900 0.038 0.000 1.127 32 G CA 0.965 46.160 45.100 0.158 0.000 0.766 32 G HN 0.756 nan 8.290 nan 0.000 0.552 33 N N -2.731 116.028 118.700 0.099 0.000 3.046 33 N HA 0.124 4.864 4.740 -0.000 0.000 0.243 33 N C 0.453 176.027 175.510 0.107 0.000 1.452 33 N CA -0.418 52.670 53.050 0.064 0.000 0.882 33 N CB 0.920 39.452 38.487 0.076 0.000 1.425 33 N HN -0.071 nan 8.380 nan 0.000 0.517 34 K N -0.418 120.030 120.400 0.080 0.000 2.147 34 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 34 K C 1.253 177.894 176.600 0.068 0.000 1.049 34 K CA 1.468 57.807 56.287 0.087 0.000 0.936 34 K CB -0.487 32.056 32.500 0.072 0.000 0.722 34 K HN 0.573 nan 8.250 nan 0.000 0.446 35 c N 1.621 120.302 118.600 0.135 0.000 2.429 35 c HA -0.045 4.525 4.570 -0.000 0.000 0.277 35 c C 2.438 176.602 174.090 0.124 0.000 1.262 35 c CA 1.017 57.475 56.329 0.215 0.000 1.733 35 c CB -1.293 41.376 42.510 0.265 0.000 2.010 35 c HN 0.563 nan 8.230 nan 0.000 0.483 36 N N -0.304 118.476 118.700 0.134 0.000 2.106 36 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 36 N C 1.676 177.224 175.510 0.063 0.000 1.029 36 N CA 1.755 54.894 53.050 0.148 0.000 0.848 36 N CB -0.651 37.972 38.487 0.226 0.000 1.007 36 N HN 0.678 nan 8.380 nan 0.000 0.423 37 F N 1.977 121.857 119.950 -0.116 0.000 2.126 37 F HA -0.213 4.314 4.527 0.001 0.000 0.299 37 F C 2.480 177.987 175.800 -0.488 0.000 1.096 37 F CA 1.268 59.003 58.000 -0.442 0.000 1.255 37 F CB -0.449 38.320 39.000 -0.385 0.000 0.997 37 F HN 0.012 nan 8.300 nan 0.000 0.479 38 c N 0.758 119.039 118.600 -0.532 0.000 2.446 38 c HA -0.099 4.471 4.570 -0.000 0.000 0.279 38 c C 2.558 176.279 174.090 -0.615 0.000 1.366 38 c CA 0.961 56.783 56.329 -0.845 0.000 1.763 38 c CB -1.503 40.042 42.510 -1.608 0.000 1.929 38 c HN 0.537 nan 8.230 nan 0.000 0.509 39 N N 1.246 119.750 118.700 -0.326 0.000 2.216 39 N HA -0.032 4.708 4.740 -0.000 0.000 0.183 39 N C 1.892 177.293 175.510 -0.183 0.000 1.017 39 N CA 1.457 54.453 53.050 -0.091 0.000 0.861 39 N CB -0.437 38.081 38.487 0.051 0.000 0.986 39 N HN 0.503 nan 8.380 nan 0.000 0.428 40 A N 0.706 123.348 122.820 -0.297 0.000 1.940 40 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 40 A C 2.457 179.807 177.584 -0.390 0.000 1.176 40 A CA 1.215 53.069 52.037 -0.304 0.000 0.631 40 A CB -0.684 18.073 19.000 -0.405 0.000 0.814 40 A HN 0.100 nan 8.150 nan 0.000 0.446 41 V N -0.567 118.988 119.914 -0.599 0.000 2.295 41 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 41 V C 2.560 178.495 176.094 -0.264 0.000 1.049 41 V CA 1.966 63.968 62.300 -0.496 0.000 1.024 41 V CB -0.802 30.655 31.823 -0.610 0.000 0.648 41 V HN 0.374 nan 8.190 nan 0.000 0.447 42 V N -0.043 119.746 119.914 -0.209 0.000 2.261 42 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 42 V C 2.489 178.534 176.094 -0.081 0.000 1.047 42 V CA 2.410 64.650 62.300 -0.101 0.000 1.015 42 V CB -0.586 31.213 31.823 -0.040 0.000 0.642 42 V HN 0.672 nan 8.190 nan 0.000 0.446 43 E N 0.484 120.633 120.200 -0.084 0.000 2.160 43 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 43 E C 2.136 178.702 176.600 -0.056 0.000 0.991 43 E CA 1.475 57.842 56.400 -0.054 0.000 0.810 43 E CB -0.146 29.530 29.700 -0.040 0.000 0.742 43 E HN 0.705 nan 8.360 nan 0.000 0.466 44 S N 0.191 115.839 115.700 -0.087 0.000 2.607 44 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 44 S C 0.812 175.374 174.600 -0.063 0.000 0.969 44 S CA 0.768 58.923 58.200 -0.074 0.000 0.927 44 S CB -0.197 62.943 63.200 -0.100 0.000 0.772 44 S HN 0.482 nan 8.310 nan 0.000 0.533 45 N N 0.386 119.048 118.700 -0.063 0.000 2.741 45 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 45 N C 0.682 176.162 175.510 -0.050 0.000 1.115 45 N CA 1.376 54.398 53.050 -0.047 0.000 0.724 45 N CB -1.617 36.852 38.487 -0.031 0.000 1.090 45 N HN 1.260 nan 8.380 nan 0.000 0.558 46 G N -2.905 105.851 108.800 -0.073 0.000 2.141 46 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.231 46 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.231 46 G C 0.822 175.684 174.900 -0.063 0.000 0.984 46 G CA 1.096 46.154 45.100 -0.071 0.000 0.660 46 G HN 1.156 nan 8.290 nan 0.000 0.525 47 T N -2.273 112.241 114.554 -0.066 0.000 3.044 47 T HA 0.468 4.818 4.350 -0.000 0.000 0.255 47 T C 1.154 175.825 174.700 -0.048 0.000 1.073 47 T CA 0.765 62.838 62.100 -0.046 0.000 1.125 47 T CB 0.448 69.296 68.868 -0.032 0.000 0.908 47 T HN 1.023 nan 8.240 nan 0.000 0.480 48 L N 3.977 125.149 121.223 -0.085 0.000 2.367 48 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 48 L C 0.080 176.917 176.870 -0.056 0.000 1.129 48 L CA 0.220 55.007 54.840 -0.088 0.000 0.839 48 L CB 0.754 42.698 42.059 -0.192 0.000 1.133 48 L HN 0.468 nan 8.230 nan 0.000 0.453 49 T N 2.272 116.849 114.554 0.039 0.000 2.888 49 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 49 T C -0.488 174.314 174.700 0.171 0.000 1.063 49 T CA -0.989 61.171 62.100 0.101 0.000 1.010 49 T CB 0.940 69.829 68.868 0.035 0.000 1.214 49 T HN 0.632 nan 8.240 nan 0.000 0.533 50 L N 1.907 123.168 121.223 0.064 0.000 2.319 50 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 50 L C 1.453 178.196 176.870 -0.211 0.000 1.099 50 L CA 0.476 55.165 54.840 -0.252 0.000 0.828 50 L CB 1.237 42.989 42.059 -0.511 0.000 1.150 50 L HN 0.946 nan 8.230 nan 0.000 0.442 51 S N 3.330 118.878 115.700 -0.253 0.000 2.384 51 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 51 S C 0.145 174.676 174.600 -0.114 0.000 1.041 51 S CA 0.940 59.065 58.200 -0.125 0.000 0.948 51 S CB -0.161 62.997 63.200 -0.070 0.000 0.872 51 S HN 0.931 nan 8.310 nan 0.000 0.512 52 H N -2.623 116.257 119.070 -0.317 0.000 2.967 52 H HA 0.549 5.105 4.556 -0.000 0.000 0.318 52 H C -1.478 173.538 175.328 -0.519 0.000 1.375 52 H CA -1.185 54.648 56.048 -0.358 0.000 1.132 52 H CB -0.234 29.458 29.762 -0.116 0.000 1.848 52 H HN 0.130 nan 8.280 nan 0.000 0.524 53 F N 0.941 120.889 119.950 -0.003 0.000 2.389 53 F HA 0.570 5.098 4.527 0.000 0.000 0.337 53 F C 1.474 177.283 175.800 0.015 0.000 1.112 53 F CA 1.161 59.117 58.000 -0.072 0.000 1.192 53 F CB 1.198 40.162 39.000 -0.060 0.000 1.185 53 F HN 1.157 nan 8.300 nan 0.000 0.552 54 G N 1.886 110.739 108.800 0.088 0.000 2.655 54 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.680 54 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.680 54 G C -1.037 173.863 174.900 -0.000 0.000 1.302 54 G CA -1.298 43.842 45.100 0.067 0.000 0.872 54 G HN 0.616 nan 8.290 nan 0.000 0.540 55 K N -0.575 119.855 120.400 0.051 0.000 2.414 55 K HA 0.337 4.657 4.320 -0.000 0.000 0.272 55 K C 1.014 177.677 176.600 0.105 0.000 0.993 55 K CA -0.000 56.321 56.287 0.056 0.000 0.964 55 K CB 0.418 32.975 32.500 0.095 0.000 0.925 55 K HN 0.603 nan 8.250 nan 0.000 0.487 56 c N 0.000 118.625 118.600 0.041 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.381 56.329 0.087 0.000 1.963 56 c CB 0.000 42.526 42.510 0.026 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568