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 2eil_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.255 175.328 -0.121 0.000 0.993 2 H CA 0.000 55.903 56.048 -0.243 0.000 1.023 2 H CB 0.000 29.682 29.762 -0.133 0.000 1.292 3 Y N 0.826 121.427 120.300 0.501 0.000 2.307 3 Y HA 0.243 4.793 4.550 0.000 0.000 0.324 3 Y C 1.295 177.201 175.900 0.010 0.000 1.238 3 Y CA -0.386 57.815 58.100 0.168 0.000 1.280 3 Y CB 0.498 39.043 38.460 0.142 0.000 1.248 3 Y HN 0.309 nan 8.280 nan 0.000 0.508 4 E N 1.897 122.192 120.200 0.158 0.000 2.392 4 E HA 0.078 4.428 4.350 0.000 0.000 0.264 4 E C -0.739 175.864 176.600 0.004 0.000 1.024 4 E CA 0.063 56.482 56.400 0.032 0.000 0.903 4 E CB 0.677 30.381 29.700 0.006 0.000 0.963 4 E HN 0.666 nan 8.360 nan 0.000 0.432 5 E N -0.126 120.052 120.200 -0.037 0.000 2.320 5 E HA 0.651 5.001 4.350 0.000 0.000 0.264 5 E C -0.179 176.395 176.600 -0.044 0.000 0.923 5 E CA -0.823 55.553 56.400 -0.041 0.000 0.796 5 E CB 1.989 31.653 29.700 -0.060 0.000 1.262 5 E HN 0.638 nan 8.360 nan 0.000 0.428 6 G N 1.311 110.086 108.800 -0.042 0.000 2.603 6 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 6 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 6 G C -2.870 172.000 174.900 -0.050 0.000 1.286 6 G CA -1.372 43.703 45.100 -0.041 0.000 0.871 6 G HN 0.363 nan 8.290 nan 0.000 0.568 7 P HA 0.326 nan 4.420 nan 0.000 0.261 7 P C 1.173 178.433 177.300 -0.066 0.000 1.173 7 P CA 2.361 65.431 63.100 -0.049 0.000 0.760 7 P CB 0.485 32.163 31.700 -0.037 0.000 0.783 8 G N 2.729 111.474 108.800 -0.091 0.000 2.189 8 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 8 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 8 G C 0.969 175.779 174.900 -0.151 0.000 0.975 8 G CA 0.164 45.189 45.100 -0.124 0.000 0.644 8 G HN 0.516 nan 8.290 nan 0.000 0.537 9 K N 0.188 120.510 120.400 -0.129 0.000 2.412 9 K HA 0.115 4.435 4.320 0.000 0.000 0.202 9 K C 1.260 177.778 176.600 -0.136 0.000 1.102 9 K CA 0.657 56.871 56.287 -0.121 0.000 1.027 9 K CB 0.220 32.676 32.500 -0.075 0.000 0.931 9 K HN 0.603 nan 8.250 nan 0.000 0.557 10 N N 1.740 120.354 118.700 -0.144 0.000 2.376 10 N HA 0.069 4.809 4.740 0.000 0.000 0.249 10 N C 0.220 175.615 175.510 -0.191 0.000 1.140 10 N CA -0.273 52.697 53.050 -0.132 0.000 0.870 10 N CB -0.365 38.073 38.487 -0.082 0.000 1.124 10 N HN 0.213 nan 8.380 nan 0.000 0.505 11 I N -4.185 116.209 120.570 -0.295 0.000 2.828 11 I HA 0.521 4.691 4.170 0.000 0.000 0.302 11 I C -1.895 173.964 176.117 -0.430 0.000 1.101 11 I CA -2.141 58.895 61.300 -0.441 0.000 1.031 11 I CB 2.271 39.756 38.000 -0.858 0.000 1.231 11 I HN -0.346 nan 8.210 nan 0.000 0.427 12 P HA 0.074 nan 4.420 nan 0.000 0.241 12 P C -0.174 177.071 177.300 -0.092 0.000 1.191 12 P CA 0.777 63.782 63.100 -0.158 0.000 0.771 12 P CB -0.131 31.544 31.700 -0.042 0.000 0.929 13 F N -1.506 118.377 119.950 -0.112 0.000 2.575 13 F HA 0.736 5.263 4.527 0.000 0.000 0.330 13 F C 0.111 175.864 175.800 -0.078 0.000 1.056 13 F CA -1.793 56.145 58.000 -0.103 0.000 0.964 13 F CB 0.680 39.594 39.000 -0.142 0.000 1.258 13 F HN -0.359 nan 8.300 nan 0.000 0.484 14 S N 0.364 116.120 115.700 0.094 0.000 2.525 14 S HA 0.517 4.987 4.470 0.000 0.000 0.278 14 S C 0.078 174.738 174.600 0.100 0.000 1.234 14 S CA -0.311 57.899 58.200 0.017 0.000 1.058 14 S CB 1.134 64.347 63.200 0.020 0.000 0.983 14 S HN 1.110 nan 8.310 nan 0.000 0.495 15 V N 2.594 122.520 119.914 0.019 0.000 3.006 15 V HA 0.467 4.587 4.120 0.000 0.000 0.357 15 V C 1.243 177.331 176.094 -0.009 0.000 1.377 15 V CA -0.123 62.199 62.300 0.038 0.000 1.198 15 V CB -0.117 31.724 31.823 0.029 0.000 1.216 15 V HN 0.740 nan 8.190 nan 0.000 0.520 16 E N 1.975 122.172 120.200 -0.006 0.000 2.051 16 E HA -0.088 4.262 4.350 0.000 0.000 0.192 16 E C 1.079 177.673 176.600 -0.011 0.000 0.991 16 E CA 1.241 57.635 56.400 -0.010 0.000 0.799 16 E CB 0.055 29.755 29.700 0.001 0.000 0.748 16 E HN 0.757 nan 8.360 nan 0.000 0.449 17 N N -0.206 118.492 118.700 -0.003 0.000 2.443 17 N HA 0.026 4.766 4.740 0.000 0.000 0.269 17 N C 0.348 175.808 175.510 -0.084 0.000 0.985 17 N CA -0.088 52.958 53.050 -0.006 0.000 0.921 17 N CB 0.946 39.470 38.487 0.060 0.000 1.195 17 N HN 0.107 nan 8.380 nan 0.000 0.492 18 K N 2.552 122.799 120.400 -0.256 0.000 2.280 18 K HA -0.082 4.238 4.320 0.000 0.000 0.202 18 K C 0.751 177.015 176.600 -0.560 0.000 1.047 18 K CA 1.023 57.027 56.287 -0.471 0.000 0.942 18 K CB 0.010 32.085 32.500 -0.709 0.000 0.739 18 K HN 0.526 nan 8.250 nan 0.000 0.457 19 W N 1.102 122.415 121.300 0.022 0.000 2.539 19 W HA 0.214 4.874 4.660 0.000 0.000 0.281 19 W C 2.594 179.126 176.519 0.022 0.000 1.220 19 W CA -0.257 57.099 57.345 0.018 0.000 1.332 19 W CB 0.054 29.522 29.460 0.014 0.000 1.095 19 W HN -0.054 nan 8.180 nan 0.000 0.571 20 R N 0.811 121.420 120.500 0.181 0.000 2.092 20 R HA -0.159 4.181 4.340 0.000 0.000 0.231 20 R C 2.126 178.472 176.300 0.077 0.000 1.119 20 R CA 1.372 57.544 56.100 0.121 0.000 0.970 20 R CB -0.693 29.662 30.300 0.093 0.000 0.864 20 R HN 0.207 nan 8.270 nan 0.000 0.440 21 L N 1.225 122.469 121.223 0.035 0.000 2.042 21 L HA -0.173 4.167 4.340 0.000 0.000 0.210 21 L C 2.135 179.006 176.870 0.002 0.000 1.076 21 L CA 1.541 56.388 54.840 0.012 0.000 0.749 21 L CB -0.671 41.380 42.059 -0.014 0.000 0.893 21 L HN 0.208 nan 8.230 nan 0.000 0.432 22 L N -0.197 121.033 121.223 0.010 0.000 2.083 22 L HA -0.088 4.252 4.340 0.000 0.000 0.209 22 L C 2.460 179.381 176.870 0.086 0.000 1.083 22 L CA 1.989 56.858 54.840 0.047 0.000 0.752 22 L CB -1.002 41.123 42.059 0.111 0.000 0.899 22 L HN 0.315 nan 8.230 nan 0.000 0.433 23 A N -0.883 121.997 122.820 0.101 0.000 1.873 23 A HA -0.182 4.138 4.320 0.000 0.000 0.215 23 A C 2.207 179.836 177.584 0.075 0.000 1.186 23 A CA 1.903 53.996 52.037 0.093 0.000 0.616 23 A CB -0.467 18.590 19.000 0.095 0.000 0.823 23 A HN 0.439 nan 8.150 nan 0.000 0.442 24 M N -0.752 118.878 119.600 0.050 0.000 2.065 24 M HA -0.185 4.295 4.480 0.000 0.000 0.259 24 M C 2.431 178.755 176.300 0.039 0.000 1.071 24 M CA 1.828 57.139 55.300 0.019 0.000 1.109 24 M CB -1.224 31.349 32.600 -0.046 0.000 1.313 24 M HN 0.456 nan 8.290 nan 0.000 0.408 25 M N -0.964 118.657 119.600 0.035 0.000 2.108 25 M HA -0.184 4.296 4.480 0.000 0.000 0.261 25 M C 2.148 178.649 176.300 0.335 0.000 1.066 25 M CA 1.665 57.077 55.300 0.188 0.000 1.107 25 M CB -0.925 31.760 32.600 0.143 0.000 1.356 25 M HN 0.304 nan 8.290 nan 0.000 0.406 26 T N 1.346 116.015 114.554 0.191 0.000 2.746 26 T HA -0.078 4.272 4.350 0.000 0.000 0.267 26 T C 1.826 176.625 174.700 0.164 0.000 1.039 26 T CA 1.142 63.342 62.100 0.167 0.000 1.142 26 T CB -0.242 68.690 68.868 0.108 0.000 0.866 26 T HN 0.291 nan 8.240 nan 0.000 0.444 27 L N -0.356 120.948 121.223 0.134 0.000 1.994 27 L HA -0.034 4.306 4.340 0.000 0.000 0.208 27 L C 2.217 179.151 176.870 0.106 0.000 1.071 27 L CA 1.359 56.259 54.840 0.100 0.000 0.745 27 L CB -0.612 41.496 42.059 0.081 0.000 0.892 27 L HN 0.200 nan 8.230 nan 0.000 0.431 28 F N 0.714 120.630 119.950 -0.058 0.000 2.011 28 F HA -0.303 4.224 4.527 0.000 0.000 0.296 28 F C 2.266 177.957 175.800 -0.182 0.000 1.144 28 F CA 1.816 59.701 58.000 -0.193 0.000 1.185 28 F CB -0.614 38.161 39.000 -0.375 0.000 0.961 28 F HN -0.146 nan 8.300 nan 0.000 0.485 29 F N 0.256 120.245 119.950 0.064 0.000 2.186 29 F HA -0.006 4.521 4.527 0.000 0.000 0.299 29 F C 2.652 178.463 175.800 0.019 0.000 1.090 29 F CA 1.158 59.146 58.000 -0.019 0.000 1.307 29 F CB -1.372 37.659 39.000 0.053 0.000 1.019 29 F HN 0.100 nan 8.300 nan 0.000 0.489 30 G N -0.181 108.752 108.800 0.223 0.000 2.418 30 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 30 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 30 G C 1.781 176.772 174.900 0.152 0.000 1.158 30 G CA 1.111 46.326 45.100 0.192 0.000 0.771 30 G HN 0.438 nan 8.290 nan 0.000 0.545 31 S N 0.823 116.548 115.700 0.043 0.000 2.368 31 S HA -0.003 4.467 4.470 0.000 0.000 0.225 31 S C 2.493 177.084 174.600 -0.015 0.000 1.030 31 S CA 1.576 59.765 58.200 -0.020 0.000 0.999 31 S CB -1.001 62.149 63.200 -0.083 0.000 0.844 31 S HN 0.450 nan 8.310 nan 0.000 0.459 32 G N 0.656 109.419 108.800 -0.061 0.000 2.418 32 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 32 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 32 G C 1.214 176.177 174.900 0.105 0.000 1.158 32 G CA 0.800 45.875 45.100 -0.041 0.000 0.771 32 G HN 0.499 nan 8.290 nan 0.000 0.545 33 F N 2.242 122.235 119.950 0.071 0.000 2.234 33 F HA 0.177 4.704 4.527 0.000 0.000 0.299 33 F C 2.704 178.686 175.800 0.304 0.000 1.087 33 F CA 1.056 59.157 58.000 0.169 0.000 1.340 33 F CB -0.060 39.041 39.000 0.168 0.000 1.031 33 F HN 0.218 nan 8.300 nan 0.000 0.500 34 A N 0.036 123.021 122.820 0.274 0.000 1.970 34 A HA 0.102 4.422 4.320 0.000 0.000 0.216 34 A C 2.414 180.223 177.584 0.375 0.000 1.170 34 A CA 1.143 53.397 52.037 0.362 0.000 0.645 34 A CB -1.404 17.762 19.000 0.277 0.000 0.816 34 A HN 0.419 nan 8.150 nan 0.000 0.447 35 A N 0.837 123.749 122.820 0.154 0.000 1.896 35 A HA -0.174 4.146 4.320 0.000 0.000 0.220 35 A C 0.270 177.901 177.584 0.078 0.000 1.206 35 A CA 2.305 54.397 52.037 0.092 0.000 0.647 35 A CB -1.893 17.104 19.000 -0.004 0.000 0.828 35 A HN 0.449 nan 8.150 nan 0.000 0.455 36 P HA -0.114 nan 4.420 nan 0.000 0.216 36 P C 1.088 178.242 177.300 -0.244 0.000 1.150 36 P CA 1.093 64.062 63.100 -0.218 0.000 0.837 36 P CB -0.198 31.242 31.700 -0.432 0.000 0.786 37 F N -2.174 117.738 119.950 -0.063 0.000 2.134 37 F HA -0.148 4.379 4.527 0.000 0.000 0.299 37 F C 2.035 177.732 175.800 -0.171 0.000 1.097 37 F CA 1.277 59.197 58.000 -0.133 0.000 1.264 37 F CB -1.189 37.703 39.000 -0.181 0.000 1.001 37 F HN -0.153 nan 8.300 nan 0.000 0.479 38 F N -0.189 119.836 119.950 0.124 0.000 2.259 38 F HA -0.079 4.448 4.527 0.000 0.000 0.298 38 F C 2.221 178.059 175.800 0.062 0.000 1.088 38 F CA 0.894 58.944 58.000 0.082 0.000 1.358 38 F CB -0.762 38.274 39.000 0.059 0.000 1.040 38 F HN -0.101 nan 8.300 nan 0.000 0.505 39 I N -1.101 119.566 120.570 0.161 0.000 2.353 39 I HA -0.215 3.955 4.170 0.000 0.000 0.248 39 I C 2.192 178.364 176.117 0.092 0.000 1.119 39 I CA 0.629 61.989 61.300 0.099 0.000 1.417 39 I CB -0.454 37.556 38.000 0.017 0.000 1.078 39 I HN -0.093 nan 8.210 nan 0.000 0.421 40 V N 0.975 120.897 119.914 0.013 0.000 2.358 40 V HA -0.264 3.856 4.120 0.000 0.000 0.246 40 V C 2.651 178.747 176.094 0.002 0.000 1.047 40 V CA 1.886 64.174 62.300 -0.019 0.000 1.035 40 V CB -0.732 31.041 31.823 -0.083 0.000 0.658 40 V HN 0.429 nan 8.190 nan 0.000 0.452 41 R N -0.332 120.166 120.500 -0.004 0.000 2.081 41 R HA -0.257 4.083 4.340 0.000 0.000 0.235 41 R C 2.391 178.714 176.300 0.038 0.000 1.131 41 R CA 2.334 58.423 56.100 -0.019 0.000 0.960 41 R CB -0.510 29.734 30.300 -0.094 0.000 0.856 41 R HN 0.718 nan 8.270 nan 0.000 0.436 42 H N 0.262 119.339 119.070 0.012 0.000 2.319 42 H HA -0.115 4.441 4.556 0.000 0.000 0.299 42 H C 1.992 177.323 175.328 0.005 0.000 1.092 42 H CA 2.201 58.263 56.048 0.024 0.000 1.302 42 H CB 0.064 29.851 29.762 0.041 0.000 1.373 42 H HN 0.223 nan 8.280 nan 0.000 0.497 43 Q N 0.113 119.913 119.800 -0.000 0.000 2.167 43 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 43 Q C 2.639 178.583 176.000 -0.092 0.000 0.970 43 Q CA 1.164 56.929 55.803 -0.063 0.000 0.855 43 Q CB -0.087 28.659 28.738 0.014 0.000 0.911 43 Q HN 0.559 nan 8.270 nan 0.000 0.438 44 L N -0.219 120.965 121.223 -0.065 0.000 2.156 44 L HA -0.068 4.272 4.340 0.000 0.000 0.208 44 L C 1.995 178.822 176.870 -0.072 0.000 1.095 44 L CA 0.531 55.336 54.840 -0.058 0.000 0.770 44 L CB -0.245 41.790 42.059 -0.041 0.000 0.914 44 L HN 0.133 nan 8.230 nan 0.000 0.439 45 L N -0.561 120.605 121.223 -0.095 0.000 2.599 45 L HA -0.041 4.299 4.340 0.000 0.000 0.230 45 L C 2.007 178.803 176.870 -0.125 0.000 1.141 45 L CA 0.472 55.256 54.840 -0.092 0.000 0.877 45 L CB -0.179 41.838 42.059 -0.070 0.000 1.009 45 L HN 0.227 nan 8.230 nan 0.000 0.447 46 K N -0.051 120.250 120.400 -0.166 0.000 2.202 46 K HA 0.111 4.431 4.320 0.000 0.000 0.201 46 K C 0.583 177.132 176.600 -0.086 0.000 1.051 46 K CA 0.475 56.670 56.287 -0.153 0.000 0.977 46 K CB 0.615 32.988 32.500 -0.212 0.000 0.792 46 K HN 0.005 nan 8.250 nan 0.000 0.469 47 K N 0.000 120.355 120.400 -0.074 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 47 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543