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 1nql_1_B DATA FIRST_RESID 3 DATA SEQUENCE DSEcPLSHDG YcLHDGVcMY IEALDKYAcN cVVGYIGERc QYRDLKWW 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.351 176.300 0.084 0.000 2.045 3 D CA 0.000 54.006 54.000 0.009 0.000 0.868 3 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 4 S N -0.082 115.677 115.700 0.100 0.000 2.456 4 S HA 0.368 4.840 4.470 0.004 0.000 0.316 4 S C -0.070 174.565 174.600 0.059 0.000 1.089 4 S CA -0.740 57.512 58.200 0.086 0.000 1.101 4 S CB 1.841 65.060 63.200 0.032 0.000 0.995 4 S HN 0.398 nan 8.310 nan 0.000 0.468 5 E N 1.709 121.888 120.200 -0.034 0.000 2.729 5 E HA 0.004 4.356 4.350 0.004 0.000 0.246 5 E C -0.999 175.423 176.600 -0.297 0.000 0.984 5 E CA 0.169 56.323 56.400 -0.411 0.000 0.951 5 E CB 0.047 29.555 29.700 -0.321 0.000 0.914 5 E HN 0.709 nan 8.360 nan 0.000 0.509 6 c N 8.117 126.517 118.600 -0.332 0.000 2.381 6 c HA 0.406 4.978 4.570 0.004 0.000 0.328 6 c C -2.331 171.618 174.090 -0.236 0.000 1.190 6 c CA -2.002 54.202 56.329 -0.207 0.000 1.369 6 c CB 1.007 43.472 42.510 -0.075 0.000 2.029 6 c HN 0.616 nan 8.230 nan 0.000 0.448 7 P HA 0.127 nan 4.420 nan 0.000 0.231 7 P C -0.281 176.916 177.300 -0.172 0.000 1.756 7 P CA 0.506 63.391 63.100 -0.359 0.000 0.990 7 P CB -0.427 30.869 31.700 -0.673 0.000 1.973 8 L N -0.912 120.277 121.223 -0.057 0.000 2.490 8 L HA 0.286 4.628 4.340 0.004 0.000 0.245 8 L C 2.127 179.024 176.870 0.045 0.000 1.185 8 L CA -0.703 54.162 54.840 0.041 0.000 0.813 8 L CB -0.697 41.395 42.059 0.056 0.000 1.233 8 L HN -0.125 nan 8.230 nan 0.000 0.489 9 S N -1.353 114.400 115.700 0.090 0.000 2.389 9 S HA -0.234 4.238 4.470 0.004 0.000 0.231 9 S C 1.183 175.884 174.600 0.168 0.000 1.052 9 S CA 1.765 60.040 58.200 0.125 0.000 1.053 9 S CB -0.404 62.886 63.200 0.149 0.000 0.886 9 S HN 0.579 nan 8.310 nan 0.000 0.456 10 H N 0.128 119.193 119.070 -0.007 0.000 2.469 10 H HA 0.289 4.847 4.556 0.003 0.000 0.286 10 H C -0.483 174.828 175.328 -0.029 0.000 1.106 10 H CA -0.683 55.358 56.048 -0.011 0.000 1.055 10 H CB -0.202 29.561 29.762 0.002 0.000 1.618 10 H HN 0.042 nan 8.280 nan 0.000 0.559 11 D N 0.101 120.500 120.400 -0.001 0.000 2.720 11 D HA -0.167 4.475 4.640 0.004 0.000 0.229 11 D C 1.127 177.368 176.300 -0.099 0.000 1.198 11 D CA 1.202 55.149 54.000 -0.088 0.000 0.639 11 D CB -0.788 39.943 40.800 -0.115 0.000 1.003 11 D HN 0.692 nan 8.370 nan 0.000 0.411 12 G N -1.153 107.615 108.800 -0.053 0.000 2.829 12 G HA2 0.529 4.491 3.960 0.004 0.000 0.173 12 G HA3 0.529 4.491 3.960 0.004 0.000 0.173 12 G C -0.684 174.135 174.900 -0.136 0.000 1.476 12 G CA -0.429 44.676 45.100 0.009 0.000 1.072 12 G HN 0.188 nan 8.290 nan 0.000 0.577 13 Y N -1.604 118.666 120.300 -0.049 0.000 2.457 13 Y HA 0.363 4.916 4.550 0.005 0.000 0.343 13 Y C -0.045 175.815 175.900 -0.067 0.000 0.994 13 Y CA -1.090 56.975 58.100 -0.059 0.000 1.031 13 Y CB 1.631 40.049 38.460 -0.071 0.000 1.246 13 Y HN 0.468 nan 8.280 nan 0.000 0.449 14 c N 5.132 123.778 118.600 0.076 0.000 2.627 14 c HA 0.458 5.031 4.570 0.004 0.000 0.404 14 c C 0.593 174.676 174.090 -0.012 0.000 1.340 14 c CA -0.703 55.638 56.329 0.020 0.000 1.758 14 c CB -2.102 40.415 42.510 0.012 0.000 2.501 14 c HN 0.582 nan 8.230 nan 0.000 0.588 15 L N 2.845 124.015 121.223 -0.088 0.000 2.491 15 L HA 0.581 4.923 4.340 0.004 0.000 0.264 15 L C 0.757 177.489 176.870 -0.231 0.000 1.053 15 L CA -0.841 53.877 54.840 -0.204 0.000 0.858 15 L CB -0.114 41.741 42.059 -0.340 0.000 1.519 15 L HN 0.550 nan 8.230 nan 0.000 0.508 16 H N 1.188 120.088 119.070 -0.283 0.000 2.626 16 H HA -0.221 4.338 4.556 0.004 0.000 0.317 16 H C 0.069 175.149 175.328 -0.413 0.000 1.140 16 H CA 1.008 56.755 56.048 -0.502 0.000 1.134 16 H CB -1.307 27.802 29.762 -1.088 0.000 1.486 16 H HN 0.831 nan 8.280 nan 0.000 0.417 17 D N -2.933 117.390 120.400 -0.128 0.000 2.911 17 D HA -0.124 4.518 4.640 0.004 0.000 0.199 17 D C 1.176 177.445 176.300 -0.051 0.000 1.041 17 D CA 1.487 55.445 54.000 -0.071 0.000 1.013 17 D CB -1.040 39.732 40.800 -0.047 0.000 1.093 17 D HN 0.730 nan 8.370 nan 0.000 0.431 18 G N -0.121 108.640 108.800 -0.064 0.000 2.651 18 G HA2 0.494 4.456 3.960 0.004 0.000 0.260 18 G HA3 0.494 4.456 3.960 0.004 0.000 0.260 18 G C 0.264 175.159 174.900 -0.007 0.000 1.216 18 G CA 0.269 45.351 45.100 -0.030 0.000 0.913 18 G HN 0.693 nan 8.290 nan 0.000 0.535 19 V N -2.820 117.098 119.914 0.008 0.000 3.007 19 V HA 0.639 4.761 4.120 0.004 0.000 0.311 19 V C -0.062 176.054 176.094 0.037 0.000 1.120 19 V CA -1.488 60.824 62.300 0.021 0.000 0.980 19 V CB 1.032 32.868 31.823 0.022 0.000 1.033 19 V HN 0.925 nan 8.190 nan 0.000 0.429 20 c N 6.762 125.391 118.600 0.049 0.000 2.527 20 c HA 0.837 5.409 4.570 0.004 0.000 0.396 20 c C 0.235 174.392 174.090 0.112 0.000 1.289 20 c CA -0.155 56.224 56.329 0.084 0.000 2.047 20 c CB -0.464 42.093 42.510 0.078 0.000 2.568 20 c HN 1.156 nan 8.230 nan 0.000 0.573 21 M N 5.163 124.848 119.600 0.141 0.000 2.618 21 M HA 0.551 5.033 4.480 0.004 0.000 0.281 21 M C -1.766 174.624 176.300 0.151 0.000 1.267 21 M CA -0.796 54.583 55.300 0.130 0.000 0.845 21 M CB 2.073 34.711 32.600 0.063 0.000 1.732 21 M HN 0.616 nan 8.290 nan 0.000 0.461 22 Y N 1.504 121.739 120.300 -0.108 0.000 2.331 22 Y HA 0.669 5.219 4.550 0.000 0.000 0.334 22 Y C -1.615 174.152 175.900 -0.222 0.000 0.960 22 Y CA -1.183 56.717 58.100 -0.334 0.000 1.130 22 Y CB 1.222 39.410 38.460 -0.452 0.000 1.164 22 Y HN 0.717 nan 8.280 nan 0.000 0.458 23 I N 6.555 126.718 120.570 -0.678 0.000 2.363 23 I HA 0.146 4.318 4.170 0.004 0.000 0.292 23 I C 0.855 176.395 176.117 -0.962 0.000 1.075 23 I CA 0.493 61.447 61.300 -0.577 0.000 1.333 23 I CB 1.163 38.955 38.000 -0.347 0.000 1.415 23 I HN 0.709 nan 8.210 nan 0.000 0.502 24 E N 4.480 124.305 120.200 -0.624 0.000 2.107 24 E HA -0.142 4.210 4.350 0.004 0.000 0.191 24 E C 2.194 178.629 176.600 -0.276 0.000 0.982 24 E CA 1.115 57.243 56.400 -0.452 0.000 0.809 24 E CB -0.034 29.608 29.700 -0.097 0.000 0.756 24 E HN 0.827 nan 8.360 nan 0.000 0.459 25 A N 1.875 124.568 122.820 -0.212 0.000 1.852 25 A HA -0.172 4.150 4.320 0.004 0.000 0.217 25 A C 1.400 178.904 177.584 -0.134 0.000 1.215 25 A CA 1.132 53.087 52.037 -0.135 0.000 0.641 25 A CB -1.012 17.922 19.000 -0.111 0.000 0.838 25 A HN 0.095 nan 8.150 nan 0.000 0.450 26 L N -1.217 119.907 121.223 -0.165 0.000 2.425 26 L HA 0.235 4.577 4.340 0.004 0.000 0.225 26 L C 0.256 177.002 176.870 -0.207 0.000 1.222 26 L CA 0.298 55.052 54.840 -0.143 0.000 0.832 26 L CB -0.037 41.941 42.059 -0.136 0.000 1.238 26 L HN 0.548 nan 8.230 nan 0.000 0.533 27 D N 0.361 120.679 120.400 -0.136 0.000 2.441 27 D HA 0.294 4.936 4.640 0.004 0.000 0.287 27 D C -0.991 175.295 176.300 -0.023 0.000 1.198 27 D CA -0.433 53.504 54.000 -0.105 0.000 0.894 27 D CB 0.408 41.245 40.800 0.061 0.000 1.070 27 D HN 0.178 nan 8.370 nan 0.000 0.499 28 K N 1.797 122.057 120.400 -0.233 0.000 2.527 28 K HA 0.282 4.604 4.320 0.004 0.000 0.260 28 K C -1.340 175.166 176.600 -0.158 0.000 0.937 28 K CA -0.675 55.582 56.287 -0.050 0.000 0.826 28 K CB 1.640 34.109 32.500 -0.052 0.000 1.359 28 K HN 0.193 nan 8.250 nan 0.000 0.434 29 Y N 0.001 120.361 120.300 0.099 0.000 2.453 29 Y HA 0.659 5.210 4.550 0.001 0.000 0.326 29 Y C 0.503 176.429 175.900 0.043 0.000 1.186 29 Y CA -0.118 58.053 58.100 0.118 0.000 1.200 29 Y CB 1.975 40.508 38.460 0.121 0.000 1.247 29 Y HN 0.745 nan 8.280 nan 0.000 0.482 30 A N -0.052 122.877 122.820 0.181 0.000 2.515 30 A HA 0.725 5.047 4.320 0.004 0.000 0.299 30 A C -1.678 175.960 177.584 0.090 0.000 1.179 30 A CA -0.721 51.377 52.037 0.102 0.000 0.656 30 A CB 0.369 19.395 19.000 0.044 0.000 1.306 30 A HN 0.721 nan 8.150 nan 0.000 0.459 31 c N 0.378 119.012 118.600 0.056 0.000 2.365 31 c HA 0.696 5.269 4.570 0.004 0.000 0.349 31 c C 0.269 174.377 174.090 0.031 0.000 1.191 31 c CA -0.455 55.901 56.329 0.044 0.000 2.114 31 c CB 0.984 43.512 42.510 0.031 0.000 2.367 31 c HN 0.749 nan 8.230 nan 0.000 0.530 32 N N 1.021 119.737 118.700 0.026 0.000 2.699 32 N HA 0.309 5.051 4.740 0.004 0.000 0.232 32 N C -0.622 174.895 175.510 0.010 0.000 1.027 32 N CA -0.219 52.841 53.050 0.016 0.000 0.920 32 N CB 0.183 38.680 38.487 0.016 0.000 1.148 32 N HN 0.691 nan 8.380 nan 0.000 0.509 33 c N 1.858 120.465 118.600 0.011 0.000 2.662 33 c HA 0.187 4.759 4.570 0.004 0.000 0.420 33 c C 1.023 175.119 174.090 0.010 0.000 1.314 33 c CA -1.045 55.292 56.329 0.014 0.000 1.963 33 c CB -0.404 42.129 42.510 0.039 0.000 2.686 33 c HN 0.376 nan 8.230 nan 0.000 0.609 34 V N 4.755 124.682 119.914 0.022 0.000 2.999 34 V HA 0.100 4.222 4.120 0.004 0.000 0.307 34 V C 0.695 176.793 176.094 0.006 0.000 1.084 34 V CA -0.183 62.137 62.300 0.034 0.000 1.155 34 V CB 0.346 32.209 31.823 0.066 0.000 0.975 34 V HN 0.835 nan 8.190 nan 0.000 0.490 35 V N 2.054 121.894 119.914 -0.123 0.000 2.720 35 V HA 0.487 4.609 4.120 0.004 0.000 0.307 35 V C 1.205 176.831 176.094 -0.779 0.000 1.071 35 V CA 0.435 62.492 62.300 -0.405 0.000 1.199 35 V CB -0.180 31.425 31.823 -0.363 0.000 0.900 35 V HN 1.961 nan 8.190 nan 0.000 0.494 36 G N 2.747 110.869 108.800 -1.129 0.000 2.131 36 G HA2 -0.217 3.745 3.960 0.004 0.000 0.223 36 G HA3 -0.217 3.745 3.960 0.004 0.000 0.223 36 G C -0.477 173.917 174.900 -0.844 0.000 0.990 36 G CA 0.327 44.637 45.100 -1.316 0.000 0.671 36 G HN 1.325 nan 8.290 nan 0.000 0.521 37 Y N -0.575 119.563 120.300 -0.270 0.000 2.492 37 Y HA 0.674 5.226 4.550 0.004 0.000 0.346 37 Y C 0.543 176.411 175.900 -0.052 0.000 0.997 37 Y CA -0.959 57.073 58.100 -0.114 0.000 1.025 37 Y CB 1.633 40.040 38.460 -0.088 0.000 1.263 37 Y HN 0.360 nan 8.280 nan 0.000 0.454 38 I N -0.264 120.418 120.570 0.187 0.000 3.067 38 I HA 1.080 5.252 4.170 0.004 0.000 0.312 38 I C 0.299 176.524 176.117 0.180 0.000 1.073 38 I CA -1.093 60.293 61.300 0.144 0.000 1.016 38 I CB 2.151 40.219 38.000 0.114 0.000 1.227 38 I HN 0.734 nan 8.210 nan 0.000 0.456 39 G N 1.491 110.374 108.800 0.139 0.000 2.662 39 G HA2 -0.166 3.796 3.960 0.004 0.000 0.686 39 G HA3 -0.166 3.796 3.960 0.004 0.000 0.686 39 G C 0.004 174.943 174.900 0.066 0.000 1.271 39 G CA 0.203 45.380 45.100 0.129 0.000 0.816 39 G HN 1.106 nan 8.290 nan 0.000 0.608 40 E N -0.103 120.126 120.200 0.048 0.000 2.058 40 E HA -0.146 4.206 4.350 0.004 0.000 0.194 40 E C 2.163 178.776 176.600 0.021 0.000 0.997 40 E CA 1.407 57.827 56.400 0.032 0.000 0.801 40 E CB -0.041 29.676 29.700 0.028 0.000 0.746 40 E HN 0.528 nan 8.360 nan 0.000 0.450 41 R N -1.022 119.478 120.500 0.000 0.000 2.426 41 R HA 0.190 4.532 4.340 0.004 0.000 0.263 41 R C 0.368 176.650 176.300 -0.030 0.000 0.961 41 R CA 0.317 56.409 56.100 -0.014 0.000 1.086 41 R CB -0.056 30.230 30.300 -0.024 0.000 1.186 41 R HN 0.205 nan 8.270 nan 0.000 0.537 42 c N 1.810 120.410 118.600 -0.000 0.000 4.417 42 c HA -0.125 4.447 4.570 0.004 0.000 0.284 42 c C 2.065 176.194 174.090 0.065 0.000 1.379 42 c CA 1.064 57.416 56.329 0.039 0.000 1.918 42 c CB -2.143 40.368 42.510 0.002 0.000 1.280 42 c HN 0.649 nan 8.230 nan 0.000 0.783 43 Q N -0.788 118.968 119.800 -0.074 0.000 2.444 43 Q HA 0.062 4.404 4.340 0.004 0.000 0.206 43 Q C 0.027 175.893 176.000 -0.223 0.000 0.948 43 Q CA 1.162 56.815 55.803 -0.249 0.000 0.946 43 Q CB 0.115 28.531 28.738 -0.538 0.000 1.027 43 Q HN 0.846 nan 8.270 nan 0.000 0.513 44 Y N 0.216 120.659 120.300 0.240 0.000 2.442 44 Y HA 0.459 5.011 4.550 0.004 0.000 0.344 44 Y C -0.098 175.913 175.900 0.185 0.000 0.976 44 Y CA -1.382 56.833 58.100 0.192 0.000 1.040 44 Y CB 1.867 40.392 38.460 0.109 0.000 1.228 44 Y HN -0.137 nan 8.280 nan 0.000 0.451 45 R N 1.879 122.558 120.500 0.298 0.000 2.570 45 R HA -0.067 4.275 4.340 0.004 0.000 0.277 45 R C 1.000 177.332 176.300 0.052 0.000 1.039 45 R CA 0.309 56.447 56.100 0.063 0.000 1.065 45 R CB 0.271 30.588 30.300 0.029 0.000 0.964 45 R HN 0.789 nan 8.270 nan 0.000 0.428 46 D N 3.017 123.404 120.400 -0.022 0.000 2.357 46 D HA -0.169 4.473 4.640 0.004 0.000 0.216 46 D C 0.670 176.997 176.300 0.045 0.000 0.973 46 D CA 1.125 55.140 54.000 0.025 0.000 0.912 46 D CB 0.296 41.116 40.800 0.035 0.000 0.900 46 D HN 0.518 nan 8.370 nan 0.000 0.501 47 L N -3.150 118.094 121.223 0.035 0.000 5.060 47 L HA -0.361 3.981 4.340 0.004 0.000 0.408 47 L C 1.710 178.595 176.870 0.026 0.000 0.917 47 L CA 2.002 56.854 54.840 0.020 0.000 1.627 47 L CB -1.513 40.548 42.059 0.002 0.000 1.732 47 L HN 0.200 nan 8.230 nan 0.000 0.611 48 K N -1.860 118.572 120.400 0.055 0.000 2.826 48 K HA 0.197 4.519 4.320 0.004 0.000 0.195 48 K C -0.018 176.618 176.600 0.060 0.000 1.516 48 K CA 0.358 56.672 56.287 0.045 0.000 1.213 48 K CB -0.299 32.230 32.500 0.049 0.000 1.762 48 K HN 0.215 nan 8.250 nan 0.000 0.583 49 W N 0.443 121.698 121.300 -0.075 0.000 2.585 49 W HA 0.391 5.054 4.660 0.005 0.000 0.337 49 W C 0.052 176.488 176.519 -0.139 0.000 1.226 49 W CA 0.440 57.727 57.345 -0.097 0.000 1.463 49 W CB -0.312 29.085 29.460 -0.105 0.000 1.458 49 W HN 0.605 nan 8.180 nan 0.000 0.458 50 W N 0.000 121.303 121.300 0.004 0.000 2.388 50 W HA 0.000 4.662 4.660 0.004 0.000 0.303 50 W CA 0.000 57.354 57.345 0.014 0.000 1.226 50 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 50 W HN 0.000 nan 8.180 nan 0.000 0.535