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 1sqx_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT ASLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE KFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 2.546 123.794 121.223 0.041 0.000 3.573 2 L HA 0.161 4.501 4.340 0.000 0.000 0.335 2 L C 1.442 178.366 176.870 0.090 0.000 1.321 2 L CA 0.364 55.260 54.840 0.093 0.000 1.009 2 L CB 0.945 43.059 42.059 0.092 0.000 1.417 2 L HN 0.803 nan 8.230 nan 0.000 0.619 3 T N -3.959 110.603 114.554 0.013 0.000 3.085 3 T HA -0.112 4.238 4.350 0.000 0.000 0.263 3 T C 1.897 176.545 174.700 -0.086 0.000 1.127 3 T CA 0.251 62.342 62.100 -0.014 0.000 1.103 3 T CB -0.146 68.715 68.868 -0.012 0.000 0.921 3 T HN 0.195 nan 8.240 nan 0.000 0.510 4 R N 0.842 121.226 120.500 -0.194 0.000 2.159 4 R HA -0.145 4.195 4.340 0.000 0.000 0.252 4 R C 0.819 176.749 176.300 -0.617 0.000 1.144 4 R CA 1.694 57.521 56.100 -0.456 0.000 0.961 4 R CB -0.596 29.231 30.300 -0.787 0.000 0.877 4 R HN 0.554 nan 8.270 nan 0.000 0.444 5 F N 0.108 119.828 119.950 -0.384 0.000 2.663 5 F HA 0.264 4.791 4.527 0.000 0.000 0.299 5 F C 0.468 175.982 175.800 -0.478 0.000 1.143 5 F CA 0.016 57.520 58.000 -0.827 0.000 1.387 5 F CB 0.288 38.926 39.000 -0.603 0.000 1.019 5 F HN -0.091 nan 8.300 nan 0.000 0.523 6 L N 1.160 122.350 121.223 -0.054 0.000 2.318 6 L HA 0.775 5.115 4.340 0.000 0.000 0.277 6 L C 0.061 177.034 176.870 0.172 0.000 1.008 6 L CA -0.213 54.681 54.840 0.091 0.000 0.846 6 L CB 0.891 42.984 42.059 0.057 0.000 1.220 6 L HN 0.310 nan 8.230 nan 0.000 0.423 7 G N 3.554 112.510 108.800 0.261 0.000 2.328 7 G HA2 0.212 4.172 3.960 0.000 0.000 0.295 7 G HA3 0.212 4.172 3.960 0.000 0.000 0.295 7 G C -2.822 172.180 174.900 0.170 0.000 1.413 7 G CA -0.523 44.700 45.100 0.205 0.000 0.817 7 G HN 0.285 nan 8.290 nan 0.000 0.546 8 P HA -0.088 nan 4.420 nan 0.000 0.217 8 P C 1.766 179.074 177.300 0.013 0.000 1.148 8 P CA 0.886 64.013 63.100 0.045 0.000 0.828 8 P CB 0.224 31.935 31.700 0.019 0.000 0.783 9 R N -1.351 119.112 120.500 -0.062 0.000 2.073 9 R HA -0.119 4.221 4.340 0.000 0.000 0.229 9 R C 2.182 178.392 176.300 -0.150 0.000 1.120 9 R CA 1.306 57.302 56.100 -0.173 0.000 0.967 9 R CB -0.555 29.537 30.300 -0.346 0.000 0.862 9 R HN 0.183 nan 8.270 nan 0.000 0.436 10 Y N -0.004 120.349 120.300 0.089 0.000 2.293 10 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 10 Y C 2.455 178.416 175.900 0.101 0.000 1.137 10 Y CA 1.046 59.216 58.100 0.117 0.000 1.202 10 Y CB -0.330 38.219 38.460 0.148 0.000 0.990 10 Y HN 0.026 nan 8.280 nan 0.000 0.537 11 R N 0.433 121.058 120.500 0.209 0.000 2.081 11 R HA -0.210 4.130 4.340 0.000 0.000 0.235 11 R C 1.929 178.287 176.300 0.097 0.000 1.131 11 R CA 1.791 57.971 56.100 0.134 0.000 0.960 11 R CB -0.095 30.264 30.300 0.099 0.000 0.856 11 R HN 0.409 nan 8.270 nan 0.000 0.436 12 Q N 0.033 119.874 119.800 0.068 0.000 2.083 12 Q HA -0.112 4.229 4.340 0.000 0.000 0.198 12 Q C 2.154 178.188 176.000 0.056 0.000 0.969 12 Q CA 1.216 57.041 55.803 0.037 0.000 0.838 12 Q CB -0.008 28.732 28.738 0.004 0.000 0.900 12 Q HN 0.279 nan 8.270 nan 0.000 0.436 13 L N 0.042 121.326 121.223 0.101 0.000 2.083 13 L HA -0.193 4.148 4.340 0.000 0.000 0.209 13 L C 2.256 179.296 176.870 0.284 0.000 1.083 13 L CA 1.261 56.216 54.840 0.191 0.000 0.752 13 L CB -0.356 41.849 42.059 0.244 0.000 0.899 13 L HN 0.226 nan 8.230 nan 0.000 0.433 14 A N -0.622 122.338 122.820 0.233 0.000 1.873 14 A HA -0.244 4.076 4.320 0.000 0.000 0.215 14 A C 2.414 180.098 177.584 0.168 0.000 1.186 14 A CA 1.664 53.831 52.037 0.217 0.000 0.616 14 A CB -0.567 18.531 19.000 0.162 0.000 0.823 14 A HN 0.353 nan 8.150 nan 0.000 0.442 15 R N -0.006 120.556 120.500 0.104 0.000 2.105 15 R HA -0.158 4.182 4.340 0.000 0.000 0.239 15 R C 1.902 178.209 176.300 0.012 0.000 1.135 15 R CA 1.841 57.973 56.100 0.054 0.000 0.967 15 R CB -0.417 29.902 30.300 0.031 0.000 0.861 15 R HN 0.758 nan 8.270 nan 0.000 0.442 16 N N -1.038 117.640 118.700 -0.037 0.000 2.188 16 N HA -0.177 4.563 4.740 0.000 0.000 0.184 16 N C 0.956 176.302 175.510 -0.274 0.000 1.018 16 N CA 1.191 54.115 53.050 -0.211 0.000 0.858 16 N CB -0.074 38.202 38.487 -0.352 0.000 0.989 16 N HN 0.318 nan 8.380 nan 0.000 0.426 17 W N 0.376 121.705 121.300 0.049 0.000 3.256 17 W HA 0.178 4.838 4.660 0.000 0.000 0.269 17 W C 1.667 178.224 176.519 0.064 0.000 1.310 17 W CA -0.423 56.959 57.345 0.062 0.000 1.673 17 W CB 0.094 29.593 29.460 0.065 0.000 1.115 17 W HN -0.150 nan 8.180 nan 0.000 0.686 18 V N 1.760 121.794 119.914 0.199 0.000 2.270 18 V HA -0.203 3.917 4.120 0.000 0.000 0.245 18 V C -0.351 175.811 176.094 0.114 0.000 1.043 18 V CA 1.868 64.254 62.300 0.144 0.000 1.014 18 V CB -1.520 30.359 31.823 0.095 0.000 0.645 18 V HN -0.064 nan 8.190 nan 0.000 0.447 19 P HA -0.127 nan 4.420 nan 0.000 0.216 19 P C 1.767 179.102 177.300 0.058 0.000 1.150 19 P CA 1.717 64.840 63.100 0.037 0.000 0.843 19 P CB -0.172 31.524 31.700 -0.006 0.000 0.787 20 T N -0.578 114.057 114.554 0.134 0.000 2.674 20 T HA -0.123 4.227 4.350 0.000 0.000 0.265 20 T C 1.909 176.786 174.700 0.295 0.000 1.039 20 T CA 1.704 63.938 62.100 0.223 0.000 1.150 20 T CB -0.975 68.185 68.868 0.487 0.000 0.864 20 T HN 0.045 nan 8.240 nan 0.000 0.427 21 A N 1.830 124.846 122.820 0.326 0.000 1.972 21 A HA -0.096 4.224 4.320 0.000 0.000 0.219 21 A C 2.571 180.275 177.584 0.200 0.000 1.169 21 A CA 2.076 54.285 52.037 0.288 0.000 0.635 21 A CB -0.839 18.287 19.000 0.210 0.000 0.810 21 A HN 0.610 nan 8.150 nan 0.000 0.446 22 S N 0.224 116.003 115.700 0.132 0.000 2.356 22 S HA -0.114 4.356 4.470 0.000 0.000 0.223 22 S C 1.874 176.503 174.600 0.048 0.000 1.032 22 S CA 1.493 59.740 58.200 0.078 0.000 1.005 22 S CB -0.791 62.439 63.200 0.050 0.000 0.867 22 S HN 0.428 nan 8.310 nan 0.000 0.449 23 L N -0.921 120.298 121.223 -0.006 0.000 2.141 23 L HA 0.029 4.369 4.340 0.000 0.000 0.209 23 L C 2.592 179.373 176.870 -0.148 0.000 1.094 23 L CA 1.237 56.005 54.840 -0.121 0.000 0.763 23 L CB -0.495 41.426 42.059 -0.231 0.000 0.908 23 L HN 0.375 nan 8.230 nan 0.000 0.437 24 W N -0.296 121.030 121.300 0.044 0.000 2.467 24 W HA -0.054 4.606 4.660 0.000 0.000 0.275 24 W C 2.434 178.971 176.519 0.029 0.000 1.239 24 W CA 0.690 58.056 57.345 0.034 0.000 1.266 24 W CB -0.405 29.075 29.460 0.033 0.000 1.112 24 W HN 0.107 nan 8.180 nan 0.000 0.576 25 G N 0.147 109.081 108.800 0.224 0.000 2.404 25 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 25 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 25 G C 1.651 176.615 174.900 0.107 0.000 1.174 25 G CA 1.178 46.365 45.100 0.145 0.000 0.780 25 G HN 0.262 nan 8.290 nan 0.000 0.537 26 A N 0.192 123.053 122.820 0.068 0.000 1.940 26 A HA 0.032 4.352 4.320 0.000 0.000 0.219 26 A C 2.603 180.209 177.584 0.037 0.000 1.176 26 A CA 1.865 53.923 52.037 0.036 0.000 0.631 26 A CB -0.660 18.338 19.000 -0.003 0.000 0.814 26 A HN 0.259 nan 8.150 nan 0.000 0.446 27 V N -0.295 119.640 119.914 0.036 0.000 2.287 27 V HA -0.207 3.913 4.120 0.000 0.000 0.248 27 V C 2.781 178.947 176.094 0.119 0.000 1.053 27 V CA 2.185 64.521 62.300 0.060 0.000 1.027 27 V CB -1.306 30.573 31.823 0.093 0.000 0.646 27 V HN 0.620 nan 8.190 nan 0.000 0.447 28 G N -1.115 107.778 108.800 0.156 0.000 2.421 28 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 28 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 28 G C 1.732 176.710 174.900 0.129 0.000 1.143 28 G CA 0.894 46.081 45.100 0.145 0.000 0.784 28 G HN 0.594 nan 8.290 nan 0.000 0.541 29 A N 0.413 123.308 122.820 0.126 0.000 1.873 29 A HA 0.073 4.393 4.320 0.000 0.000 0.215 29 A C 2.580 180.268 177.584 0.174 0.000 1.186 29 A CA 1.823 53.947 52.037 0.146 0.000 0.616 29 A CB -0.692 18.384 19.000 0.126 0.000 0.823 29 A HN 0.231 nan 8.150 nan 0.000 0.442 30 V N 0.034 120.033 119.914 0.142 0.000 2.343 30 V HA -0.162 3.958 4.120 0.000 0.000 0.247 30 V C 2.808 179.031 176.094 0.216 0.000 1.051 30 V CA 1.894 64.285 62.300 0.153 0.000 1.036 30 V CB -1.515 30.356 31.823 0.081 0.000 0.654 30 V HN 0.613 nan 8.190 nan 0.000 0.451 31 G N -0.349 108.567 108.800 0.193 0.000 2.418 31 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 31 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 31 G C 1.619 176.699 174.900 0.299 0.000 1.158 31 G CA 1.089 46.358 45.100 0.281 0.000 0.771 31 G HN 0.439 nan 8.290 nan 0.000 0.545 32 L N 0.351 121.681 121.223 0.178 0.000 2.017 32 L HA -0.005 4.335 4.340 0.000 0.000 0.208 32 L C 2.979 179.907 176.870 0.096 0.000 1.073 32 L CA 1.115 55.999 54.840 0.075 0.000 0.745 32 L CB -0.258 41.797 42.059 -0.006 0.000 0.894 32 L HN 0.086 nan 8.230 nan 0.000 0.432 33 V N -1.327 118.732 119.914 0.242 0.000 2.343 33 V HA -0.315 3.805 4.120 0.000 0.000 0.247 33 V C 2.049 178.319 176.094 0.295 0.000 1.051 33 V CA 2.149 64.661 62.300 0.353 0.000 1.036 33 V CB -0.757 31.291 31.823 0.376 0.000 0.654 33 V HN 0.794 nan 8.190 nan 0.000 0.451 34 W N 0.965 122.323 121.300 0.098 0.000 2.381 34 W HA -0.118 4.542 4.660 0.000 0.000 0.301 34 W C 2.370 178.914 176.519 0.043 0.000 1.205 34 W CA 1.819 59.205 57.345 0.068 0.000 1.285 34 W CB -0.390 29.104 29.460 0.057 0.000 1.133 34 W HN 0.164 nan 8.180 nan 0.000 0.521 35 A N -0.184 122.557 122.820 -0.131 0.000 1.930 35 A HA -0.159 4.161 4.320 0.000 0.000 0.217 35 A C 1.918 179.321 177.584 -0.301 0.000 1.175 35 A CA 2.471 54.261 52.037 -0.411 0.000 0.627 35 A CB -1.450 17.451 19.000 -0.165 0.000 0.815 35 A HN 0.406 nan 8.150 nan 0.000 0.443 36 T N -3.721 110.731 114.554 -0.170 0.000 3.081 36 T HA 0.116 4.466 4.350 0.000 0.000 0.250 36 T C 0.098 174.753 174.700 -0.076 0.000 1.100 36 T CA 0.430 62.441 62.100 -0.149 0.000 1.038 36 T CB -0.241 68.496 68.868 -0.219 0.000 0.962 36 T HN 0.445 nan 8.240 nan 0.000 0.516 37 D N 0.997 121.367 120.400 -0.050 0.000 2.740 37 D HA -0.142 4.499 4.640 0.000 0.000 0.231 37 D C -0.942 175.458 176.300 0.168 0.000 1.194 37 D CA 0.418 54.441 54.000 0.039 0.000 0.673 37 D CB -1.085 39.707 40.800 -0.013 0.000 0.995 37 D HN 0.522 nan 8.370 nan 0.000 0.411 38 W N 2.033 123.336 121.300 0.004 0.000 2.812 38 W HA 0.017 4.677 4.660 0.000 0.000 0.376 38 W C 1.355 177.895 176.519 0.034 0.000 1.309 38 W CA -0.451 56.903 57.345 0.015 0.000 1.479 38 W CB -0.184 29.288 29.460 0.020 0.000 1.595 38 W HN 0.226 nan 8.180 nan 0.000 0.508 39 R N 3.111 123.767 120.500 0.260 0.000 2.103 39 R HA -0.233 4.107 4.340 0.000 0.000 0.242 39 R C 2.088 178.413 176.300 0.042 0.000 1.142 39 R CA 1.596 57.770 56.100 0.124 0.000 0.960 39 R CB -1.068 29.302 30.300 0.117 0.000 0.858 39 R HN 0.523 nan 8.270 nan 0.000 0.439 40 L N -0.024 121.130 121.223 -0.115 0.000 2.043 40 L HA -0.189 4.151 4.340 0.000 0.000 0.212 40 L C 1.975 178.712 176.870 -0.223 0.000 1.075 40 L CA 1.482 56.185 54.840 -0.228 0.000 0.752 40 L CB -0.139 41.605 42.059 -0.525 0.000 0.891 40 L HN 0.183 nan 8.230 nan 0.000 0.432 41 I N -1.556 118.827 120.570 -0.311 0.000 2.731 41 I HA -0.165 4.005 4.170 0.000 0.000 0.260 41 I C 1.991 178.146 176.117 0.063 0.000 1.138 41 I CA 0.652 61.817 61.300 -0.225 0.000 1.461 41 I CB -0.018 37.811 38.000 -0.286 0.000 1.128 41 I HN 0.045 nan 8.210 nan 0.000 0.438 42 L N 0.290 121.575 121.223 0.102 0.000 2.395 42 L HA -0.099 4.241 4.340 0.000 0.000 0.218 42 L C 1.612 178.580 176.870 0.164 0.000 1.130 42 L CA 0.696 55.623 54.840 0.144 0.000 0.826 42 L CB -0.515 41.623 42.059 0.132 0.000 0.941 42 L HN 0.187 nan 8.230 nan 0.000 0.451 43 D N -0.446 120.076 120.400 0.205 0.000 2.182 43 D HA -0.218 4.422 4.640 0.000 0.000 0.201 43 D C 1.959 178.344 176.300 0.142 0.000 0.986 43 D CA 1.094 55.193 54.000 0.165 0.000 0.847 43 D CB -0.027 40.878 40.800 0.176 0.000 0.942 43 D HN 0.332 nan 8.370 nan 0.000 0.467 44 W N 0.748 122.039 121.300 -0.015 0.000 2.388 44 W HA -0.023 4.637 4.660 0.000 0.000 0.294 44 W C 0.138 176.665 176.519 0.014 0.000 1.212 44 W CA 0.337 57.678 57.345 -0.006 0.000 1.271 44 W CB -0.023 29.424 29.460 -0.021 0.000 1.126 44 W HN -0.239 nan 8.180 nan 0.000 0.535 45 V N 2.810 122.865 119.914 0.235 0.000 2.421 45 V HA -0.054 4.066 4.120 0.000 0.000 0.271 45 V C -1.375 174.796 176.094 0.129 0.000 1.031 45 V CA -0.407 61.993 62.300 0.167 0.000 1.032 45 V CB 0.265 32.178 31.823 0.150 0.000 1.009 45 V HN -0.121 nan 8.190 nan 0.000 0.477 46 P HA -0.098 nan 4.420 nan 0.000 0.231 46 P C 0.591 177.993 177.300 0.171 0.000 1.158 46 P CA 1.060 64.227 63.100 0.111 0.000 0.763 46 P CB 0.075 31.832 31.700 0.096 0.000 0.805 47 Y N -1.074 119.255 120.300 0.047 0.000 2.572 47 Y HA 0.260 4.810 4.550 0.000 0.000 0.274 47 Y C 0.525 176.462 175.900 0.061 0.000 1.135 47 Y CA -0.248 57.881 58.100 0.048 0.000 1.230 47 Y CB 0.467 38.952 38.460 0.042 0.000 1.293 47 Y HN -0.361 nan 8.280 nan 0.000 0.501 48 I N 4.432 124.936 120.570 -0.111 0.000 2.455 48 I HA 0.065 4.235 4.170 0.000 0.000 0.303 48 I C -0.891 175.178 176.117 -0.079 0.000 1.180 48 I CA 0.712 61.921 61.300 -0.152 0.000 1.469 48 I CB -1.300 36.706 38.000 0.011 0.000 1.480 48 I HN 0.378 nan 8.210 nan 0.000 0.669 49 N N 4.773 123.398 118.700 -0.125 0.000 2.640 49 N HA 0.198 4.938 4.740 0.000 0.000 0.262 49 N C 1.089 176.574 175.510 -0.042 0.000 1.174 49 N CA -0.129 52.896 53.050 -0.041 0.000 0.791 49 N CB 2.063 40.551 38.487 0.002 0.000 1.279 49 N HN 0.584 nan 8.380 nan 0.000 0.535 50 G N 1.125 109.892 108.800 -0.054 0.000 2.408 50 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 50 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 50 G C 0.545 175.370 174.900 -0.125 0.000 1.156 50 G CA 0.533 45.577 45.100 -0.092 0.000 0.793 50 G HN 0.263 nan 8.290 nan 0.000 0.535 51 K N 0.949 121.316 120.400 -0.054 0.000 2.379 51 K HA 0.257 4.577 4.320 0.000 0.000 0.284 51 K C -0.499 176.155 176.600 0.090 0.000 1.044 51 K CA -0.469 55.804 56.287 -0.024 0.000 0.974 51 K CB 0.638 33.145 32.500 0.012 0.000 0.962 51 K HN -0.021 nan 8.250 nan 0.000 0.474 52 F N 3.077 123.019 119.950 -0.013 0.000 2.545 52 F HA 0.089 4.616 4.527 0.000 0.000 0.348 52 F C 1.098 176.889 175.800 -0.015 0.000 1.163 52 F CA -0.265 57.727 58.000 -0.013 0.000 1.331 52 F CB 0.053 39.048 39.000 -0.009 0.000 1.138 52 F HN 0.552 nan 8.300 nan 0.000 0.602 53 K N 0.000 120.495 120.400 0.158 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.312 56.287 0.042 0.000 0.000 53 K CB 0.000 32.512 32.500 0.019 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000