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 2iln_1_I DATA FIRST_RESID 8 DATA SEQUENCE CcDFcPcTRS IPPQcQcTDV REKcHSAcKS cLcTRSFPPQ cRcYDITDFc DATA SEQUENCE YPS 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 8 C HA 0.000 nan 4.460 nan 0.000 0.325 8 C C 0.000 175.003 174.990 0.022 0.000 1.270 8 C CA 0.000 58.977 59.018 -0.069 0.000 1.963 8 C CB 0.000 27.710 27.740 -0.050 0.000 2.134 9 c N 5.127 123.773 118.600 0.077 0.000 3.146 9 c HA 0.547 5.116 4.570 -0.002 0.000 0.405 9 c C 0.376 174.471 174.090 0.008 0.000 1.012 9 c CA -0.111 56.271 56.329 0.089 0.000 1.217 9 c CB 1.022 43.656 42.510 0.205 0.000 1.599 9 c HN 1.028 nan 8.230 nan 0.000 0.567 10 D N 1.918 122.252 120.400 -0.109 0.000 2.290 10 D HA 0.259 4.898 4.640 -0.002 0.000 0.224 10 D C -0.099 176.049 176.300 -0.254 0.000 0.967 10 D CA 1.479 55.298 54.000 -0.303 0.000 0.893 10 D CB 0.092 40.497 40.800 -0.659 0.000 1.037 10 D HN 0.465 nan 8.370 nan 0.000 0.477 11 F N 0.480 120.465 119.950 0.058 0.000 2.361 11 F HA 0.363 4.889 4.527 -0.001 0.000 0.364 11 F C -0.182 175.649 175.800 0.053 0.000 1.117 11 F CA -1.450 56.580 58.000 0.049 0.000 1.071 11 F CB 1.343 40.367 39.000 0.041 0.000 1.188 11 F HN -0.143 nan 8.300 nan 0.000 0.464 12 c N 7.456 126.192 118.600 0.226 0.000 2.654 12 c HA 0.613 5.182 4.570 -0.002 0.000 0.315 12 c C -2.461 171.689 174.090 0.100 0.000 1.054 12 c CA -1.563 54.849 56.329 0.138 0.000 1.419 12 c CB -0.340 42.237 42.510 0.112 0.000 1.889 12 c HN 0.645 nan 8.230 nan 0.000 0.447 13 P HA 0.601 nan 4.420 nan 0.000 0.284 13 P C -0.999 176.316 177.300 0.024 0.000 1.258 13 P CA -0.312 62.815 63.100 0.045 0.000 0.824 13 P CB 0.996 32.716 31.700 0.033 0.000 1.038 14 c N 0.439 119.048 118.600 0.015 0.000 2.609 14 c HA 0.509 5.077 4.570 -0.002 0.000 0.313 14 c C 0.662 174.751 174.090 -0.002 0.000 1.175 14 c CA -0.278 56.051 56.329 0.000 0.000 1.434 14 c CB 1.559 44.069 42.510 -0.000 0.000 2.005 14 c HN 0.781 nan 8.230 nan 0.000 0.471 15 T N 0.215 114.764 114.554 -0.009 0.000 2.855 15 T HA 0.197 4.546 4.350 -0.002 0.000 0.314 15 T C 0.343 175.039 174.700 -0.006 0.000 1.077 15 T CA -0.043 62.053 62.100 -0.008 0.000 1.095 15 T CB 0.428 69.289 68.868 -0.011 0.000 0.987 15 T HN 0.732 nan 8.240 nan 0.000 0.546 16 R N 1.389 121.886 120.500 -0.004 0.000 3.311 16 R HA 0.284 4.622 4.340 -0.002 0.000 0.332 16 R C 0.280 176.578 176.300 -0.003 0.000 1.317 16 R CA -0.414 55.685 56.100 -0.002 0.000 1.192 16 R CB 0.116 30.416 30.300 0.000 0.000 1.454 16 R HN 0.837 nan 8.270 nan 0.000 0.605 17 S N -0.501 115.196 115.700 -0.006 0.000 2.739 17 S HA 0.565 5.034 4.470 -0.002 0.000 0.306 17 S C 0.039 174.635 174.600 -0.006 0.000 1.115 17 S CA -0.864 57.332 58.200 -0.006 0.000 0.985 17 S CB 1.788 64.983 63.200 -0.009 0.000 1.133 17 S HN 0.011 nan 8.310 nan 0.000 0.541 18 I N 2.356 122.923 120.570 -0.006 0.000 2.382 18 I HA 0.408 4.577 4.170 -0.002 0.000 0.285 18 I C -2.259 173.854 176.117 -0.007 0.000 1.007 18 I CA -1.804 59.493 61.300 -0.005 0.000 1.142 18 I CB 0.372 38.371 38.000 -0.001 0.000 1.289 18 I HN 0.594 nan 8.210 nan 0.000 0.453 19 P HA 0.404 nan 4.420 nan 0.000 0.274 19 P C -2.615 174.673 177.300 -0.020 0.000 1.246 19 P CA -1.122 61.971 63.100 -0.013 0.000 0.795 19 P CB -0.217 31.472 31.700 -0.018 0.000 1.006 20 P HA 0.147 nan 4.420 nan 0.000 0.274 20 P C -0.994 176.278 177.300 -0.048 0.000 1.231 20 P CA -0.244 62.840 63.100 -0.027 0.000 0.790 20 P CB 0.758 32.446 31.700 -0.020 0.000 0.951 21 Q N 0.755 120.528 119.800 -0.044 0.000 2.372 21 Q HA 0.436 4.774 4.340 -0.002 0.000 0.259 21 Q C -0.909 175.058 176.000 -0.056 0.000 0.993 21 Q CA -0.349 55.419 55.803 -0.059 0.000 0.854 21 Q CB 0.917 29.630 28.738 -0.042 0.000 1.231 21 Q HN 0.442 nan 8.270 nan 0.000 0.462 22 c N 2.591 121.139 118.600 -0.087 0.000 2.561 22 c HA 0.644 5.213 4.570 -0.002 0.000 0.319 22 c C -0.339 173.708 174.090 -0.071 0.000 1.198 22 c CA -0.645 55.642 56.329 -0.071 0.000 1.665 22 c CB 1.269 43.726 42.510 -0.089 0.000 2.258 22 c HN 0.883 nan 8.230 nan 0.000 0.493 23 Q N 0.583 120.372 119.800 -0.019 0.000 2.495 23 Q HA 0.648 4.987 4.340 -0.002 0.000 0.287 23 Q C -1.348 174.684 176.000 0.054 0.000 1.078 23 Q CA -0.552 55.254 55.803 0.005 0.000 0.793 23 Q CB 1.397 30.151 28.738 0.026 0.000 1.459 23 Q HN 0.662 nan 8.270 nan 0.000 0.422 24 c N 2.365 121.013 118.600 0.080 0.000 2.285 24 c HA 0.510 5.079 4.570 -0.002 0.000 0.335 24 c C 1.101 175.271 174.090 0.133 0.000 1.267 24 c CA 0.356 56.759 56.329 0.124 0.000 1.762 24 c CB -0.148 42.447 42.510 0.143 0.000 2.365 24 c HN 0.849 nan 8.230 nan 0.000 0.527 25 T N 0.702 115.355 114.554 0.165 0.000 3.264 25 T HA 0.194 4.542 4.350 -0.002 0.000 0.257 25 T C -0.196 174.638 174.700 0.223 0.000 0.976 25 T CA -0.333 61.866 62.100 0.164 0.000 0.908 25 T CB -0.569 68.371 68.868 0.120 0.000 1.082 25 T HN 0.663 nan 8.240 nan 0.000 0.567 26 D N 1.833 122.359 120.400 0.210 0.000 2.351 26 D HA 0.278 4.917 4.640 -0.002 0.000 0.251 26 D C -0.149 176.243 176.300 0.154 0.000 1.137 26 D CA -0.267 53.847 54.000 0.191 0.000 0.879 26 D CB 1.568 42.433 40.800 0.108 0.000 1.181 26 D HN 0.126 nan 8.370 nan 0.000 0.448 27 V N 4.665 124.667 119.914 0.147 0.000 2.406 27 V HA 0.369 4.488 4.120 -0.002 0.000 0.272 27 V C 0.817 176.964 176.094 0.088 0.000 1.043 27 V CA -0.309 62.058 62.300 0.111 0.000 0.915 27 V CB 0.780 32.662 31.823 0.099 0.000 0.988 27 V HN 0.365 nan 8.190 nan 0.000 0.466 28 R N 2.638 123.187 120.500 0.080 0.000 3.076 28 R HA 0.482 4.821 4.340 -0.002 0.000 0.239 28 R C 0.683 177.011 176.300 0.047 0.000 1.392 28 R CA -0.778 55.354 56.100 0.053 0.000 1.044 28 R CB 1.813 32.139 30.300 0.043 0.000 1.389 28 R HN 0.715 nan 8.270 nan 0.000 0.498 29 E N 0.877 121.092 120.200 0.024 0.000 2.206 29 E HA 0.037 4.386 4.350 -0.002 0.000 0.195 29 E C -0.232 176.376 176.600 0.013 0.000 0.935 29 E CA 0.314 56.730 56.400 0.025 0.000 0.875 29 E CB 0.495 30.206 29.700 0.017 0.000 0.841 29 E HN 0.115 nan 8.360 nan 0.000 0.477 30 K N 0.383 120.766 120.400 -0.028 0.000 2.270 30 K HA 0.171 4.490 4.320 -0.002 0.000 0.276 30 K C -1.342 175.230 176.600 -0.047 0.000 1.023 30 K CA 0.027 56.273 56.287 -0.068 0.000 0.955 30 K CB 1.400 33.806 32.500 -0.157 0.000 0.975 30 K HN 0.170 nan 8.250 nan 0.000 0.471 31 c N 5.056 123.657 118.600 0.002 0.000 3.044 31 c HA 0.495 5.064 4.570 -0.002 0.000 0.382 31 c C -2.074 172.085 174.090 0.115 0.000 1.071 31 c CA -0.414 55.986 56.329 0.119 0.000 1.296 31 c CB -1.066 41.507 42.510 0.104 0.000 1.730 31 c HN 1.037 nan 8.230 nan 0.000 0.513 32 H N 3.267 122.334 119.070 -0.004 0.000 3.249 32 H HA 0.187 4.742 4.556 -0.002 0.000 0.327 32 H C 0.402 175.719 175.328 -0.017 0.000 1.498 32 H CA 0.261 56.301 56.048 -0.013 0.000 1.637 32 H CB 1.165 30.919 29.762 -0.013 0.000 2.475 32 H HN 0.466 nan 8.280 nan 0.000 0.370 33 S N 2.788 118.658 115.700 0.284 0.000 2.343 33 S HA -0.156 4.313 4.470 -0.002 0.000 0.219 33 S C 2.254 176.907 174.600 0.088 0.000 1.033 33 S CA 1.411 59.694 58.200 0.138 0.000 1.014 33 S CB -0.314 62.938 63.200 0.087 0.000 0.915 33 S HN 0.681 nan 8.310 nan 0.000 0.435 34 A N 0.055 122.932 122.820 0.095 0.000 1.940 34 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 34 A C 1.540 179.081 177.584 -0.071 0.000 1.176 34 A CA 0.977 53.014 52.037 0.000 0.000 0.631 34 A CB -1.053 17.922 19.000 -0.041 0.000 0.814 34 A HN 0.587 nan 8.150 nan 0.000 0.446 35 c N 0.167 118.622 118.600 -0.241 0.000 2.601 35 c HA 0.475 5.044 4.570 -0.002 0.000 0.409 35 c C 1.508 175.520 174.090 -0.130 0.000 1.293 35 c CA -0.508 55.680 56.329 -0.236 0.000 2.101 35 c CB 0.136 42.413 42.510 -0.388 0.000 2.639 35 c HN 0.502 nan 8.230 nan 0.000 0.592 36 K N 2.241 122.556 120.400 -0.141 0.000 2.287 36 K HA 0.177 4.496 4.320 -0.002 0.000 0.199 36 K C 0.537 177.017 176.600 -0.200 0.000 1.061 36 K CA 0.556 56.768 56.287 -0.126 0.000 0.976 36 K CB -0.099 32.344 32.500 -0.095 0.000 0.898 36 K HN 0.580 nan 8.250 nan 0.000 0.492 37 S N 0.818 116.296 115.700 -0.370 0.000 2.520 37 S HA 0.260 4.729 4.470 -0.002 0.000 0.324 37 S C -0.912 173.152 174.600 -0.895 0.000 1.069 37 S CA -0.682 57.069 58.200 -0.749 0.000 1.121 37 S CB 0.911 63.423 63.200 -1.147 0.000 0.971 37 S HN 0.245 nan 8.310 nan 0.000 0.463 38 c N 6.578 124.956 118.600 -0.369 0.000 2.383 38 c HA 0.664 5.233 4.570 -0.002 0.000 0.330 38 c C -0.664 173.560 174.090 0.224 0.000 1.168 38 c CA -1.029 55.281 56.329 -0.030 0.000 1.374 38 c CB -1.212 41.300 42.510 0.003 0.000 2.014 38 c HN 0.874 nan 8.230 nan 0.000 0.439 39 L N 5.211 126.679 121.223 0.408 0.000 2.312 39 L HA 0.910 5.249 4.340 -0.002 0.000 0.281 39 L C -0.377 176.583 176.870 0.149 0.000 1.070 39 L CA 0.150 55.151 54.840 0.269 0.000 0.805 39 L CB 0.641 42.802 42.059 0.169 0.000 1.174 39 L HN 0.590 nan 8.230 nan 0.000 0.434 40 c N 1.677 120.337 118.600 0.100 0.000 2.626 40 c HA 0.732 5.301 4.570 -0.002 0.000 0.310 40 c C 0.712 174.826 174.090 0.041 0.000 1.191 40 c CA -0.228 56.144 56.329 0.071 0.000 1.517 40 c CB 1.652 44.204 42.510 0.069 0.000 2.102 40 c HN 1.064 nan 8.230 nan 0.000 0.479 41 T N 0.062 114.633 114.554 0.028 0.000 2.855 41 T HA 0.201 4.550 4.350 -0.002 0.000 0.314 41 T C 0.356 175.049 174.700 -0.011 0.000 1.077 41 T CA -0.099 62.003 62.100 0.003 0.000 1.095 41 T CB 0.433 69.301 68.868 -0.001 0.000 0.987 41 T HN 0.706 nan 8.240 nan 0.000 0.546 42 R N 1.102 121.575 120.500 -0.044 0.000 2.893 42 R HA 0.268 4.607 4.340 -0.002 0.000 0.317 42 R C 0.428 176.615 176.300 -0.188 0.000 1.239 42 R CA -0.372 55.678 56.100 -0.083 0.000 1.128 42 R CB 0.027 30.284 30.300 -0.073 0.000 1.377 42 R HN 0.839 nan 8.270 nan 0.000 0.583 43 S N -0.908 114.696 115.700 -0.162 0.000 2.745 43 S HA 0.489 4.957 4.470 -0.002 0.000 0.292 43 S C -0.203 174.277 174.600 -0.199 0.000 1.133 43 S CA -0.786 57.271 58.200 -0.238 0.000 0.998 43 S CB 0.998 64.140 63.200 -0.096 0.000 1.087 43 S HN 0.134 nan 8.310 nan 0.000 0.551 44 F N 1.808 121.763 119.950 0.009 0.000 2.411 44 F HA 0.451 4.977 4.527 -0.002 0.000 0.352 44 F C -1.608 174.197 175.800 0.007 0.000 1.123 44 F CA -1.863 56.141 58.000 0.008 0.000 1.044 44 F CB 0.939 39.943 39.000 0.006 0.000 1.135 44 F HN 0.457 nan 8.300 nan 0.000 0.461 45 P HA 0.216 nan 4.420 nan 0.000 0.272 45 P C -2.766 174.607 177.300 0.122 0.000 1.230 45 P CA -1.301 61.899 63.100 0.167 0.000 0.788 45 P CB 0.057 31.813 31.700 0.092 0.000 0.949 46 P HA 0.180 nan 4.420 nan 0.000 0.274 46 P C -0.866 176.469 177.300 0.058 0.000 1.237 46 P CA -0.184 62.958 63.100 0.071 0.000 0.793 46 P CB 0.728 32.475 31.700 0.078 0.000 0.977 47 Q N 0.497 120.325 119.800 0.048 0.000 2.394 47 Q HA 0.409 4.748 4.340 -0.002 0.000 0.259 47 Q C -0.932 175.105 176.000 0.062 0.000 1.021 47 Q CA -0.354 55.479 55.803 0.051 0.000 0.805 47 Q CB 0.815 29.578 28.738 0.042 0.000 1.226 47 Q HN 0.439 nan 8.270 nan 0.000 0.476 48 c N 2.175 120.819 118.600 0.075 0.000 2.435 48 c HA 0.648 5.216 4.570 -0.002 0.000 0.333 48 c C 0.055 174.214 174.090 0.115 0.000 1.202 48 c CA -0.765 55.621 56.329 0.095 0.000 1.830 48 c CB 1.177 43.745 42.510 0.097 0.000 2.326 48 c HN 0.772 nan 8.230 nan 0.000 0.507 49 R N 0.417 121.001 120.500 0.140 0.000 2.686 49 R HA 0.496 4.835 4.340 -0.002 0.000 0.283 49 R C -1.362 175.042 176.300 0.173 0.000 0.978 49 R CA -0.380 55.814 56.100 0.157 0.000 0.897 49 R CB 1.829 32.223 30.300 0.157 0.000 1.192 49 R HN 0.837 nan 8.270 nan 0.000 0.457 50 c N 4.700 123.373 118.600 0.122 0.000 2.246 50 c HA 0.328 4.897 4.570 -0.002 0.000 0.329 50 c C 0.726 174.862 174.090 0.077 0.000 1.221 50 c CA -0.624 55.720 56.329 0.025 0.000 1.697 50 c CB -1.062 41.413 42.510 -0.058 0.000 2.312 50 c HN 0.903 nan 8.230 nan 0.000 0.509 51 Y N 2.074 122.379 120.300 0.008 0.000 2.583 51 Y HA 0.437 4.985 4.550 -0.003 0.000 0.294 51 Y C 0.258 176.151 175.900 -0.011 0.000 1.170 51 Y CA -1.218 56.884 58.100 0.003 0.000 1.265 51 Y CB -0.943 37.520 38.460 0.005 0.000 1.119 51 Y HN 0.431 nan 8.280 nan 0.000 0.522 52 D N 1.865 122.194 120.400 -0.119 0.000 2.382 52 D HA 0.233 4.872 4.640 -0.002 0.000 0.245 52 D C -0.527 175.738 176.300 -0.058 0.000 1.120 52 D CA 0.352 54.286 54.000 -0.110 0.000 0.890 52 D CB 1.488 42.209 40.800 -0.131 0.000 1.201 52 D HN 0.227 nan 8.370 nan 0.000 0.433 53 I N 1.327 121.856 120.570 -0.068 0.000 2.378 53 I HA 0.274 4.443 4.170 -0.002 0.000 0.291 53 I C 0.757 176.776 176.117 -0.163 0.000 0.992 53 I CA -0.173 61.074 61.300 -0.088 0.000 1.154 53 I CB 1.753 39.723 38.000 -0.049 0.000 1.315 53 I HN 0.367 nan 8.210 nan 0.000 0.448 54 T N -0.403 114.001 114.554 -0.250 0.000 2.693 54 T HA 0.465 4.814 4.350 -0.002 0.000 0.278 54 T C 0.312 174.763 174.700 -0.415 0.000 0.994 54 T CA -0.537 61.305 62.100 -0.429 0.000 1.033 54 T CB 1.125 69.528 68.868 -0.775 0.000 1.342 54 T HN 0.375 nan 8.240 nan 0.000 0.538 55 D N -0.255 119.805 120.400 -0.566 0.000 2.110 55 D HA 0.208 4.847 4.640 -0.002 0.000 0.202 55 D C 0.764 176.908 176.300 -0.259 0.000 0.975 55 D CA 1.246 55.053 54.000 -0.321 0.000 0.839 55 D CB -0.105 40.603 40.800 -0.153 0.000 0.996 55 D HN 0.555 nan 8.370 nan 0.000 0.464 56 F N -1.372 118.481 119.950 -0.162 0.000 2.390 56 F HA 0.435 4.962 4.527 -0.001 0.000 0.314 56 F C 1.241 176.905 175.800 -0.226 0.000 1.012 56 F CA -1.112 56.776 58.000 -0.187 0.000 1.122 56 F CB -0.424 38.437 39.000 -0.231 0.000 1.829 56 F HN -0.192 nan 8.300 nan 0.000 0.557 57 c N -2.040 116.612 118.600 0.087 0.000 2.654 57 c HA 0.324 4.893 4.570 -0.002 0.000 0.288 57 c C 0.893 175.067 174.090 0.140 0.000 1.578 57 c CA -0.041 56.316 56.329 0.047 0.000 1.941 57 c CB -0.392 42.173 42.510 0.091 0.000 1.856 57 c HN 0.633 nan 8.230 nan 0.000 0.706 58 Y N 1.653 122.041 120.300 0.147 0.000 2.684 58 Y HA 0.430 4.980 4.550 -0.001 0.000 0.373 58 Y C -1.737 174.207 175.900 0.073 0.000 1.291 58 Y CA -1.983 56.205 58.100 0.146 0.000 1.472 58 Y CB -1.387 37.144 38.460 0.118 0.000 1.618 58 Y HN 0.145 nan 8.280 nan 0.000 0.674 59 P HA 0.235 nan 4.420 nan 0.000 0.276 59 P C -0.982 176.360 177.300 0.070 0.000 1.261 59 P CA -0.364 62.804 63.100 0.113 0.000 0.800 59 P CB 1.441 33.188 31.700 0.077 0.000 1.066 60 S N 0.000 115.716 115.700 0.027 0.000 0.000 60 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 60 S CA 0.000 58.192 58.200 -0.013 0.000 0.000 60 S CB 0.000 63.171 63.200 -0.048 0.000 0.000 60 S HN 0.000 nan 8.310 nan 0.000 0.000