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 1iwf_2_A DATA FIRST_RESID 1 DATA SEQUENCE MGKAENYELY QVELGPGPSG DMAAKMSKKK AGRG 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 G N 0.995 109.786 108.800 -0.014 0.000 2.186 2 G HA2 -0.160 3.792 3.960 -0.014 0.000 0.130 2 G HA3 -0.160 3.790 3.960 -0.017 0.000 0.130 2 G C -0.989 173.898 174.900 -0.021 0.000 1.031 2 G CA -0.536 44.554 45.100 -0.016 0.000 0.697 2 G HN 0.112 8.394 8.290 -0.013 0.000 0.494 3 K N -1.363 119.023 120.400 -0.022 0.000 3.619 3 K HA -0.332 3.972 4.320 -0.027 0.000 0.275 3 K C -2.099 174.477 176.600 -0.041 0.000 0.993 3 K CA 0.135 56.405 56.287 -0.028 0.000 0.787 3 K CB -0.521 31.964 32.500 -0.025 0.000 1.431 3 K HN -0.009 8.230 8.250 -0.018 0.000 0.451 4 A N 1.373 124.164 122.820 -0.048 0.000 2.285 4 A HA 0.222 4.499 4.320 -0.072 0.000 0.310 4 A C -0.722 176.799 177.584 -0.105 0.000 1.266 4 A CA -0.445 51.550 52.037 -0.071 0.000 0.832 4 A CB 0.459 19.422 19.000 -0.061 0.000 1.163 4 A HN -0.166 7.960 8.150 -0.040 0.000 0.499 5 E N 2.734 122.851 120.200 -0.138 0.000 2.263 5 E HA 0.188 4.411 4.350 -0.212 0.000 0.264 5 E C -1.882 174.524 176.600 -0.324 0.000 0.923 5 E CA -0.765 55.509 56.400 -0.210 0.000 0.802 5 E CB 1.536 31.137 29.700 -0.165 0.000 1.228 5 E HN 0.085 8.373 8.360 -0.121 0.000 0.417 6 N N 0.260 118.617 118.700 -0.572 0.000 2.509 6 N HA -0.010 4.499 4.740 -0.386 0.000 0.254 6 N C -0.257 174.888 175.510 -0.608 0.000 1.064 6 N CA 0.847 53.509 53.050 -0.645 0.000 0.865 6 N CB 0.988 38.950 38.487 -0.875 0.000 1.659 6 N HN 0.553 8.522 8.380 -0.684 0.000 0.495 7 Y N -1.916 118.302 120.300 -0.136 0.000 2.503 7 Y HA 0.128 4.582 4.550 -0.161 0.000 0.277 7 Y C 0.356 176.025 175.900 -0.385 0.000 1.102 7 Y CA 0.171 58.163 58.100 -0.181 0.000 1.261 7 Y CB -0.465 37.950 38.460 -0.075 0.000 1.096 7 Y HN -0.259 7.066 8.280 -1.592 0.000 0.546 8 E N 1.172 121.263 120.200 -0.181 0.000 2.354 8 E HA 0.029 4.208 4.350 -0.285 0.000 0.260 8 E C -0.486 175.893 176.600 -0.368 0.000 1.405 8 E CA -0.700 55.553 56.400 -0.245 0.000 1.728 8 E CB -1.797 27.864 29.700 -0.064 0.000 1.471 8 E HN 0.554 8.817 8.360 -0.162 0.000 0.441 9 L N -0.102 120.741 121.223 -0.633 0.000 2.418 9 L HA -0.134 4.068 4.340 -0.230 0.000 0.218 9 L C 0.105 176.832 176.870 -0.239 0.000 1.125 9 L CA 1.479 56.087 54.840 -0.387 0.000 0.835 9 L CB 0.487 42.366 42.059 -0.300 0.000 0.953 9 L HN -0.624 6.958 8.230 -0.927 0.092 0.454 10 Y N -6.258 114.051 120.300 0.015 0.000 2.502 10 Y HA -0.141 4.415 4.550 0.009 0.000 0.295 10 Y C 0.002 175.910 175.900 0.013 0.000 1.193 10 Y CA -1.898 56.211 58.100 0.014 0.000 1.295 10 Y CB -1.736 36.735 38.460 0.019 0.000 1.059 10 Y HN -0.341 7.067 8.280 -1.397 0.034 0.514 11 Q N -0.787 119.034 119.800 0.035 0.000 2.244 11 Q HA 0.049 4.426 4.340 0.062 0.000 0.239 11 Q C -0.314 175.699 176.000 0.022 0.000 0.890 11 Q CA -0.147 55.675 55.803 0.032 0.000 0.964 11 Q CB 0.037 28.773 28.738 -0.003 0.000 1.076 11 Q HN -0.624 7.503 8.270 -0.072 0.100 0.447 12 V N 0.517 120.454 119.914 0.038 0.000 2.154 12 V HA 0.070 4.197 4.120 0.012 0.000 0.265 12 V C -1.157 174.956 176.094 0.031 0.000 1.293 12 V CA -1.087 61.228 62.300 0.026 0.000 1.205 12 V CB -1.320 30.520 31.823 0.028 0.000 1.306 12 V HN -0.375 7.733 8.190 0.068 0.122 0.479 13 E N 1.691 121.906 120.200 0.026 0.000 2.297 13 E HA -0.453 3.910 4.350 0.021 0.000 0.228 13 E C -1.001 175.617 176.600 0.030 0.000 1.213 13 E CA 0.385 56.799 56.400 0.023 0.000 0.712 13 E CB -0.955 28.755 29.700 0.017 0.000 1.202 13 E HN -0.103 8.230 8.360 0.022 0.041 0.376 14 L N -1.885 119.363 121.223 0.041 0.000 2.453 14 L HA -0.203 4.166 4.340 0.048 0.000 0.283 14 L C 1.161 178.048 176.870 0.028 0.000 1.284 14 L CA 1.200 56.066 54.840 0.044 0.000 0.822 14 L CB 0.597 42.689 42.059 0.056 0.000 1.081 14 L HN -0.282 7.975 8.230 0.045 0.000 0.562 15 G N -0.648 108.166 108.800 0.022 0.000 2.380 15 G HA2 0.040 4.009 3.960 0.014 0.000 0.242 15 G HA3 0.040 4.110 3.960 0.011 -0.103 0.242 15 G C -1.873 173.035 174.900 0.014 0.000 1.298 15 G CA -1.025 44.084 45.100 0.015 0.000 0.878 15 G HN 0.261 8.565 8.290 0.023 0.000 0.542 16 P HA 0.126 4.553 4.420 0.013 0.000 0.244 16 P C -0.971 176.334 177.300 0.008 0.000 1.769 16 P CA -0.535 62.571 63.100 0.011 0.000 1.102 16 P CB -0.993 30.712 31.700 0.009 0.000 1.937 17 G N 2.938 111.744 108.800 0.009 0.000 2.735 17 G HA2 0.431 4.394 3.960 0.005 0.000 0.301 17 G HA3 0.431 4.394 3.960 0.005 0.000 0.301 17 G C -1.499 173.405 174.900 0.007 0.000 1.279 17 G CA -1.653 43.451 45.100 0.006 0.000 1.019 17 G HN -0.626 7.642 8.290 0.011 0.028 0.497 18 P HA 0.086 4.510 4.420 0.006 0.000 0.214 18 P C -0.805 176.498 177.300 0.005 0.000 1.167 18 P CA 0.200 63.303 63.100 0.005 0.000 0.882 18 P CB 0.646 32.348 31.700 0.003 0.000 0.777 19 S N -1.817 113.885 115.700 0.004 0.000 3.698 19 S HA -0.304 4.167 4.470 0.001 0.000 0.338 19 S C 0.257 174.860 174.600 0.004 0.000 1.089 19 S CA -0.254 57.949 58.200 0.004 0.000 0.991 19 S CB -0.488 62.716 63.200 0.006 0.000 0.909 19 S HN 0.169 8.481 8.310 0.003 0.000 0.485 20 G N 1.959 110.760 108.800 0.003 0.000 2.866 20 G HA2 -0.387 3.575 3.960 0.002 0.000 0.274 20 G HA3 -0.387 3.575 3.960 0.003 0.000 0.274 20 G C -1.560 173.343 174.900 0.004 0.000 1.413 20 G CA 0.065 45.167 45.100 0.003 0.000 0.997 20 G HN -0.056 8.223 8.290 0.002 0.013 0.559 21 D N 1.280 121.683 120.400 0.005 0.000 2.414 21 D HA 0.108 4.751 4.640 0.005 0.000 0.241 21 D C -0.273 176.031 176.300 0.007 0.000 1.008 21 D CA -1.772 52.231 54.000 0.005 0.000 1.001 21 D CB 0.997 41.800 40.800 0.004 0.000 1.277 21 D HN -0.122 8.250 8.370 0.005 0.000 0.538 22 M N 0.720 120.324 119.600 0.007 0.000 2.435 22 M HA -0.218 4.269 4.480 0.010 0.000 0.338 22 M C -0.447 175.859 176.300 0.010 0.000 1.628 22 M CA 1.432 56.737 55.300 0.009 0.000 1.215 22 M CB -0.792 31.813 32.600 0.008 0.000 1.905 22 M HN 0.152 8.445 8.290 0.006 0.000 0.457 23 A N 5.054 127.881 122.820 0.012 0.000 1.558 23 A HA 0.006 4.334 4.320 0.014 0.000 0.243 23 A C -1.806 175.788 177.584 0.017 0.000 1.426 23 A CA -0.218 51.827 52.037 0.013 0.000 1.328 23 A CB 0.192 19.198 19.000 0.010 0.000 0.887 23 A HN 0.269 8.428 8.150 0.014 0.000 0.636 24 A N 1.283 124.117 122.820 0.023 0.000 2.293 24 A HA 0.249 4.585 4.320 0.028 0.000 0.302 24 A C -0.243 177.362 177.584 0.036 0.000 1.119 24 A CA -0.332 51.724 52.037 0.031 0.000 0.823 24 A CB 0.866 19.891 19.000 0.041 0.000 1.097 24 A HN -0.014 8.149 8.150 0.023 0.000 0.491 25 K N 1.984 122.409 120.400 0.042 0.000 2.896 25 K HA 0.145 4.491 4.320 0.043 0.000 0.228 25 K C -0.718 175.919 176.600 0.062 0.000 1.151 25 K CA 0.214 56.526 56.287 0.043 0.000 1.035 25 K CB 0.273 32.788 32.500 0.025 0.000 1.263 25 K HN 0.249 8.524 8.250 0.042 0.000 0.574 26 M N 0.745 120.407 119.600 0.104 0.000 4.047 26 M HA -0.290 4.349 4.480 0.265 0.000 0.157 26 M C -1.788 174.587 176.300 0.125 0.000 1.532 26 M CA 0.516 55.916 55.300 0.166 0.000 1.097 26 M CB 0.641 33.313 32.600 0.119 0.000 1.346 26 M HN -0.020 8.334 8.290 0.106 0.000 0.190 27 S N 5.881 121.660 115.700 0.130 0.000 2.448 27 S HA 0.191 4.642 4.470 -0.031 0.000 0.320 27 S C -0.955 173.541 174.600 -0.172 0.000 1.071 27 S CA -0.302 57.853 58.200 -0.075 0.000 1.113 27 S CB 0.580 63.669 63.200 -0.185 0.000 0.972 27 S HN 0.262 8.770 8.310 0.330 0.000 0.465 28 K N 7.903 128.249 120.400 -0.089 0.000 2.803 28 K HA 0.130 4.371 4.320 -0.131 0.000 0.229 28 K C -1.317 175.248 176.600 -0.057 0.000 1.084 28 K CA 0.853 57.092 56.287 -0.080 0.000 1.063 28 K CB 0.238 32.726 32.500 -0.020 0.000 1.254 28 K HN 0.510 8.728 8.250 -0.053 0.000 0.551 29 K N 2.011 122.369 120.400 -0.071 0.000 3.108 29 K HA 0.032 4.331 4.320 -0.035 0.000 0.270 29 K C -1.353 175.218 176.600 -0.049 0.000 2.640 29 K CA 0.556 56.815 56.287 -0.047 0.000 1.551 29 K CB 0.341 32.819 32.500 -0.037 0.000 2.885 29 K HN 0.261 8.450 8.250 -0.101 0.000 0.433 30 K N 0.765 121.131 120.400 -0.057 0.000 2.482 30 K HA 0.269 4.561 4.320 -0.046 0.000 0.257 30 K C -0.922 175.641 176.600 -0.063 0.000 0.969 30 K CA -0.641 55.616 56.287 -0.050 0.000 0.842 30 K CB 1.756 34.236 32.500 -0.034 0.000 1.359 30 K HN -0.236 7.977 8.250 -0.062 0.000 0.441 31 A N 0.670 123.458 122.820 -0.053 0.000 2.504 31 A HA 0.014 4.291 4.320 -0.073 0.000 0.257 31 A C -0.328 177.227 177.584 -0.049 0.000 1.136 31 A CA 0.655 52.660 52.037 -0.055 0.000 0.823 31 A CB 0.150 19.129 19.000 -0.035 0.000 1.085 31 A HN 0.328 8.452 8.150 -0.042 0.000 0.521 32 G N -2.405 106.370 108.800 -0.041 0.000 3.013 32 G HA2 0.224 4.168 3.960 -0.028 0.000 0.278 32 G HA3 0.224 4.168 3.960 -0.027 0.000 0.278 32 G C -1.785 173.107 174.900 -0.014 0.000 1.353 32 G CA -0.583 44.501 45.100 -0.028 0.000 1.043 32 G HN 0.109 8.375 8.290 -0.039 0.000 0.523 33 R N 0.246 120.742 120.500 -0.006 0.000 2.459 33 R HA 0.142 4.480 4.340 -0.004 0.000 0.281 33 R C 1.110 177.411 176.300 0.003 0.000 1.050 33 R CA -0.019 56.080 56.100 -0.002 0.000 1.055 33 R CB 0.390 30.690 30.300 -0.000 0.000 1.045 33 R HN 0.289 8.556 8.270 -0.005 0.000 0.495 34 G N 0.000 108.802 108.800 0.003 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 34 G CA 0.000 45.104 45.100 0.006 0.000 0.502 34 G HN 0.000 8.291 8.290 0.001 0.000 0.925