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 1ixa_1_A DATA FIRST_RESID 46 DATA SEQUENCE VDGDQcESNP cLNGGScKDD INSYEcWcPF GFEGKNcEL 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 46 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 46 V C 0.000 176.086 176.094 -0.014 0.000 1.182 46 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 46 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 47 D N 1.132 121.523 120.400 -0.014 0.000 2.367 47 D HA 0.083 4.709 4.640 -0.025 0.000 0.207 47 D C 0.034 176.318 176.300 -0.026 0.000 1.034 47 D CA 0.402 54.390 54.000 -0.020 0.000 0.861 47 D CB 0.661 41.451 40.800 -0.016 0.000 0.943 47 D HN 0.203 8.567 8.370 -0.010 0.000 0.515 48 G N -1.012 107.777 108.800 -0.018 0.000 4.125 48 G HA2 0.045 3.991 3.960 -0.024 0.000 0.301 48 G HA3 0.045 4.004 3.960 -0.002 0.000 0.301 48 G C -1.155 173.738 174.900 -0.012 0.000 1.273 48 G CA -0.472 44.620 45.100 -0.014 0.000 1.095 48 G HN -0.397 7.832 8.290 -0.012 0.054 0.582 49 D N -0.051 120.333 120.400 -0.027 0.000 2.590 49 D HA 0.077 4.714 4.640 -0.005 0.000 0.280 49 D C -0.497 175.773 176.300 -0.050 0.000 1.197 49 D CA -0.915 53.072 54.000 -0.022 0.000 0.967 49 D CB -0.669 40.120 40.800 -0.018 0.000 0.987 49 D HN -0.140 8.099 8.370 -0.037 0.109 0.508 50 Q N -0.936 118.828 119.800 -0.059 0.000 2.425 50 Q HA 0.006 4.208 4.340 -0.229 0.000 0.204 50 Q C -0.347 175.635 176.000 -0.030 0.000 0.933 50 Q CA -0.053 55.654 55.803 -0.159 0.000 0.939 50 Q CB 0.064 28.642 28.738 -0.268 0.000 1.044 50 Q HN -0.202 8.002 8.270 -0.022 0.052 0.513 51 c N -1.241 117.377 118.600 0.030 0.000 2.627 51 c HA 0.198 4.823 4.570 0.090 0.000 0.369 51 c C -0.455 173.653 174.090 0.030 0.000 1.246 51 c CA -1.276 55.091 56.329 0.064 0.000 1.663 51 c CB -2.905 39.654 42.510 0.080 0.000 1.778 51 c HN 0.100 8.267 8.230 0.017 0.073 0.516 52 E N 3.481 123.689 120.200 0.014 0.000 2.134 52 E HA -0.011 4.342 4.350 0.006 0.000 0.194 52 E C 0.151 176.758 176.600 0.012 0.000 0.937 52 E CA 1.762 58.164 56.400 0.005 0.000 0.874 52 E CB 0.967 30.660 29.700 -0.012 0.000 0.853 52 E HN -0.108 8.209 8.360 0.010 0.048 0.471 53 S N -0.794 114.915 115.700 0.014 0.000 2.256 53 S HA 0.115 4.595 4.470 0.016 0.000 0.210 53 S C -1.458 173.159 174.600 0.030 0.000 1.329 53 S CA -1.186 57.024 58.200 0.017 0.000 1.267 53 S CB -0.365 62.841 63.200 0.010 0.000 1.086 53 S HN -0.290 8.027 8.310 0.011 0.000 0.468 54 N N 1.418 120.143 118.700 0.041 0.000 2.777 54 N HA -0.212 4.572 4.740 0.074 0.000 0.290 54 N C -1.479 174.069 175.510 0.063 0.000 1.040 54 N CA 0.676 53.759 53.050 0.055 0.000 0.819 54 N CB -1.027 37.481 38.487 0.035 0.000 0.952 54 N HN 0.200 8.603 8.380 0.039 0.000 0.584 55 P HA -0.148 4.318 4.420 0.076 0.000 0.216 55 P C -0.322 177.037 177.300 0.100 0.000 1.150 55 P CA 1.049 64.219 63.100 0.116 0.000 0.837 55 P CB 0.406 32.227 31.700 0.201 0.000 0.786 56 c N -2.801 115.855 118.600 0.095 0.000 2.702 56 c HA -0.128 4.522 4.570 0.031 -0.062 0.411 56 c C 0.677 174.768 174.090 0.003 0.000 1.286 56 c CA 0.203 56.552 56.329 0.034 0.000 1.979 56 c CB -0.495 42.023 42.510 0.013 0.000 2.728 56 c HN -0.008 8.277 8.230 0.124 0.019 0.652 57 L N 2.477 123.688 121.223 -0.019 0.000 2.271 57 L HA 0.207 4.527 4.340 -0.033 0.000 0.265 57 L C -0.325 176.483 176.870 -0.102 0.000 1.013 57 L CA -0.844 53.974 54.840 -0.037 0.000 0.820 57 L CB 2.157 44.212 42.059 -0.007 0.000 1.352 57 L HN 0.099 8.215 8.230 -0.018 0.103 0.443 58 N N -1.874 116.757 118.700 -0.115 0.000 2.723 58 N HA -0.230 4.426 4.740 -0.140 0.000 0.203 58 N C -0.754 174.589 175.510 -0.277 0.000 1.197 58 N CA 1.466 54.379 53.050 -0.229 0.000 1.848 58 N CB -0.438 37.757 38.487 -0.487 0.000 0.911 58 N HN 0.488 8.827 8.380 -0.069 0.000 0.520 59 G N -1.454 107.202 108.800 -0.239 0.000 2.587 59 G HA2 -0.124 3.765 3.960 -0.119 0.000 0.216 59 G HA3 -0.124 3.718 3.960 -0.198 0.000 0.216 59 G C -1.213 173.556 174.900 -0.217 0.000 1.124 59 G CA -0.182 44.804 45.100 -0.190 0.000 0.858 59 G HN -0.038 7.993 8.290 -0.208 0.135 0.523 60 G N 0.264 108.963 108.800 -0.168 0.000 2.820 60 G HA2 0.604 4.435 3.960 -0.216 0.000 0.291 60 G HA3 0.604 4.475 3.960 -0.150 0.000 0.291 60 G C -1.821 173.072 174.900 -0.012 0.000 1.323 60 G CA -1.039 43.975 45.100 -0.143 0.000 1.055 60 G HN -0.507 7.704 8.290 -0.131 0.000 0.520 61 S N -1.166 114.583 115.700 0.083 0.000 2.607 61 S HA 0.384 4.920 4.470 0.110 0.000 0.303 61 S C -1.515 173.177 174.600 0.153 0.000 1.086 61 S CA -2.056 56.241 58.200 0.161 0.000 0.995 61 S CB 2.776 66.158 63.200 0.303 0.000 1.084 61 S HN 0.259 8.617 8.310 0.079 0.000 0.507 62 c N 4.823 123.503 118.600 0.133 0.000 2.298 62 c HA 0.439 5.082 4.570 0.121 0.000 0.323 62 c C -1.399 172.766 174.090 0.125 0.000 1.284 62 c CA -2.121 54.293 56.329 0.142 0.000 1.577 62 c CB 0.380 42.996 42.510 0.177 0.000 2.249 62 c HN 0.747 9.050 8.230 0.120 0.000 0.497 63 K N 8.061 128.527 120.400 0.110 0.000 2.267 63 K HA 0.386 4.740 4.320 0.057 0.000 0.246 63 K C -2.396 174.262 176.600 0.095 0.000 0.954 63 K CA -1.248 55.081 56.287 0.070 0.000 0.824 63 K CB 3.462 35.980 32.500 0.029 0.000 1.167 63 K HN 0.637 8.944 8.250 0.094 0.000 0.431 64 D N 1.078 121.521 120.400 0.072 0.000 2.272 64 D HA 0.100 4.825 4.640 0.142 0.000 0.247 64 D C -1.269 175.065 176.300 0.057 0.000 0.990 64 D CA -0.644 53.409 54.000 0.088 0.000 0.931 64 D CB 2.256 43.095 40.800 0.065 0.000 1.195 64 D HN -0.089 8.307 8.370 0.045 0.000 0.477 65 D N 1.919 122.358 120.400 0.065 0.000 3.061 65 D HA 0.116 4.772 4.640 0.028 0.000 0.243 65 D C 0.249 176.568 176.300 0.033 0.000 1.572 65 D CA 0.835 54.860 54.000 0.042 0.000 1.269 65 D CB 2.190 43.021 40.800 0.051 0.000 1.023 65 D HN -0.040 8.383 8.370 0.087 0.000 0.280 66 I N -3.095 117.498 120.570 0.038 0.000 3.685 66 I HA 0.048 4.231 4.170 0.021 0.000 0.258 66 I C 0.042 176.175 176.117 0.027 0.000 1.135 66 I CA 0.983 62.299 61.300 0.027 0.000 1.436 66 I CB 1.811 39.825 38.000 0.023 0.000 1.670 66 I HN -0.406 7.834 8.210 0.051 0.000 0.424 67 N N -1.780 116.939 118.700 0.032 0.000 2.557 67 N HA 0.191 4.941 4.740 0.016 0.000 0.217 67 N C -0.195 175.334 175.510 0.032 0.000 1.062 67 N CA 0.612 53.677 53.050 0.024 0.000 0.863 67 N CB 2.133 40.633 38.487 0.020 0.000 1.390 67 N HN 0.300 8.704 8.380 0.039 0.000 0.445 68 S N -1.644 114.094 115.700 0.063 0.000 2.768 68 S HA 0.301 4.804 4.470 0.055 0.000 0.300 68 S C -1.574 173.149 174.600 0.205 0.000 1.122 68 S CA -0.946 57.322 58.200 0.113 0.000 0.995 68 S CB 1.967 65.254 63.200 0.144 0.000 1.195 68 S HN -0.025 8.323 8.310 0.063 0.000 0.547 69 Y N -1.725 118.586 120.300 0.018 0.000 2.650 69 Y HA 0.410 4.973 4.550 0.021 0.000 0.331 69 Y C -1.642 174.277 175.900 0.032 0.000 1.082 69 Y CA -3.456 54.658 58.100 0.024 0.000 1.171 69 Y CB 2.300 40.776 38.460 0.026 0.000 1.326 69 Y HN 0.125 8.789 8.280 0.641 0.000 0.513 70 E N -1.047 119.108 120.200 -0.075 0.000 2.275 70 E HA 0.368 4.548 4.350 -0.285 0.000 0.270 70 E C -2.138 174.344 176.600 -0.198 0.000 0.882 70 E CA -1.506 54.783 56.400 -0.185 0.000 0.758 70 E CB 4.228 33.909 29.700 -0.032 0.000 1.195 70 E HN 0.187 8.589 8.360 0.070 0.000 0.419 71 c N 4.860 123.317 118.600 -0.238 0.000 2.366 71 c HA 0.471 5.136 4.570 -0.033 -0.114 0.345 71 c C -0.406 173.735 174.090 0.084 0.000 1.209 71 c CA 0.174 56.448 56.329 -0.092 0.000 2.050 71 c CB 1.095 43.517 42.510 -0.148 0.000 2.359 71 c HN 0.685 8.748 8.230 -0.279 0.000 0.527 72 W N 5.397 126.663 121.300 -0.058 0.000 2.318 72 W HA 0.363 5.013 4.660 -0.016 0.000 0.315 72 W C -2.133 174.375 176.519 -0.018 0.000 1.033 72 W CA -1.643 55.688 57.345 -0.023 0.000 1.275 72 W CB 1.602 31.056 29.460 -0.010 0.000 1.250 72 W HN 0.786 9.091 8.180 0.208 0.000 0.421 73 c N 8.853 127.219 118.600 -0.390 0.000 2.365 73 c HA 0.290 4.637 4.570 -0.371 0.000 0.349 73 c C -1.373 172.324 174.090 -0.654 0.000 1.191 73 c CA -2.920 53.166 56.329 -0.405 0.000 2.114 73 c CB 0.744 43.166 42.510 -0.146 0.000 2.367 73 c HN 0.423 8.494 8.230 -0.264 0.000 0.530 74 P HA -0.088 4.017 4.420 -0.526 0.000 0.271 74 P C -1.011 176.298 177.300 0.015 0.000 1.238 74 P CA -0.836 62.067 63.100 -0.328 0.000 0.794 74 P CB 0.771 32.312 31.700 -0.264 0.000 0.959 75 F N 0.692 120.614 119.950 -0.047 0.000 2.506 75 F HA -0.313 4.212 4.527 -0.003 0.000 0.369 75 F C 0.285 176.129 175.800 0.073 0.000 1.114 75 F CA 1.538 59.549 58.000 0.019 0.000 1.121 75 F CB -0.309 38.699 39.000 0.013 0.000 1.104 75 F HN 0.021 8.428 8.300 0.178 0.000 0.564 76 G N 6.223 114.801 108.800 -0.370 0.000 2.318 76 G HA2 -0.234 3.370 3.960 -0.592 0.000 0.172 76 G HA3 -0.234 3.447 3.960 -0.464 0.000 0.172 76 G C -1.657 172.880 174.900 -0.606 0.000 1.002 76 G CA -0.333 44.471 45.100 -0.493 0.000 0.697 76 G HN -0.010 8.033 8.290 -0.412 0.000 0.483 77 F N 2.323 122.144 119.950 -0.214 0.000 2.508 77 F HA 0.303 4.749 4.527 -0.136 0.000 0.325 77 F C -1.729 173.981 175.800 -0.150 0.000 1.090 77 F CA -1.126 56.780 58.000 -0.158 0.000 0.945 77 F CB 2.674 41.590 39.000 -0.140 0.000 1.156 77 F HN -0.593 7.819 8.300 0.187 0.000 0.463 78 E N -1.285 118.933 120.200 0.030 0.000 2.450 78 E HA 0.142 4.487 4.350 -0.009 0.000 0.272 78 E C -1.352 175.250 176.600 0.004 0.000 0.967 78 E CA -1.364 55.031 56.400 -0.009 0.000 0.818 78 E CB 2.964 32.634 29.700 -0.050 0.000 1.401 78 E HN -0.029 8.347 8.360 0.026 0.000 0.450 79 G N -1.441 107.353 108.800 -0.011 0.000 2.343 79 G HA2 -0.210 3.745 3.960 -0.009 0.000 0.562 79 G HA3 -0.210 3.750 3.960 0.001 0.000 0.562 79 G C -0.434 174.452 174.900 -0.023 0.000 1.269 79 G CA -0.334 44.761 45.100 -0.009 0.000 1.011 79 G HN 0.232 8.512 8.290 -0.017 0.000 0.498 80 K N -0.301 120.088 120.400 -0.018 0.000 2.067 80 K HA -0.068 4.215 4.320 -0.063 0.000 0.203 80 K C -0.571 175.975 176.600 -0.089 0.000 1.048 80 K CA 1.725 57.987 56.287 -0.041 0.000 0.954 80 K CB 0.256 32.763 32.500 0.012 0.000 0.737 80 K HN 0.340 8.588 8.250 -0.002 0.000 0.444 81 N N -5.167 113.518 118.700 -0.025 0.000 2.598 81 N HA 0.161 4.864 4.740 -0.061 0.000 0.309 81 N C -1.243 174.264 175.510 -0.006 0.000 1.645 81 N CA -1.208 51.837 53.050 -0.009 0.000 0.936 81 N CB -1.154 37.378 38.487 0.075 0.000 1.323 81 N HN -0.362 8.019 8.380 0.002 0.000 0.497 82 c N -2.496 116.093 118.600 -0.019 0.000 2.527 82 c HA -0.293 4.373 4.570 0.019 -0.085 0.230 82 c C 0.669 174.776 174.090 0.029 0.000 1.222 82 c CA 0.835 57.166 56.329 0.003 0.000 2.667 82 c CB -2.922 39.564 42.510 -0.040 0.000 1.625 82 c HN 0.447 8.578 8.230 -0.036 0.078 0.361 83 E N 2.651 122.873 120.200 0.038 0.000 2.431 83 E HA 0.028 4.403 4.350 0.041 0.000 0.200 83 E C -0.613 176.022 176.600 0.058 0.000 0.995 83 E CA 0.498 56.923 56.400 0.042 0.000 0.915 83 E CB 1.649 31.365 29.700 0.026 0.000 0.930 83 E HN -0.094 8.282 8.360 0.028 0.000 0.496 84 L N 0.000 121.259 121.223 0.061 0.000 2.949 84 L HA 0.000 4.351 4.340 0.019 0.000 0.249 84 L CA 0.000 54.857 54.840 0.028 0.000 0.813 84 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 84 L HN 0.000 8.264 8.230 0.056 0.000 0.502