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 3ifm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 V N -0.932 118.982 119.914 0.000 0.000 3.280 2 V HA 0.705 4.830 4.120 0.008 0.000 0.281 2 V C -1.726 174.368 176.094 0.000 0.000 1.850 2 V CA -0.583 61.717 62.300 0.000 0.000 0.990 2 V CB 1.652 33.475 31.823 0.000 0.000 1.195 2 V HN 1.124 nan 8.190 nan 0.000 0.483 3 I N 1.931 122.502 120.570 0.000 0.000 2.654 3 I HA 0.277 4.452 4.170 0.008 0.000 0.282 3 I C -1.214 174.903 176.117 0.001 0.000 1.258 3 I CA -0.393 60.907 61.300 0.000 0.000 1.088 3 I CB 1.737 39.738 38.000 0.001 0.000 1.316 3 I HN 0.587 nan 8.210 nan 0.000 0.448 4 D N 5.503 125.903 120.400 0.001 0.000 2.479 4 D HA 0.043 4.687 4.640 0.008 0.000 0.253 4 D C 0.239 176.540 176.300 0.001 0.000 1.278 4 D CA 0.631 54.632 54.000 0.001 0.000 1.145 4 D CB 0.504 41.304 40.800 0.001 0.000 1.118 4 D HN 0.352 nan 8.370 nan 0.000 0.513 5 T N 0.824 115.379 114.554 0.001 0.000 3.379 5 T HA 0.132 4.487 4.350 0.008 0.000 0.274 5 T C 1.260 175.960 174.700 0.001 0.000 1.555 5 T CA -0.246 61.854 62.100 0.001 0.000 1.297 5 T CB 0.268 69.136 68.868 0.001 0.000 1.132 5 T HN 0.062 nan 8.240 nan 0.000 0.722 6 S N 0.574 116.274 115.700 0.001 0.000 2.520 6 S HA 0.219 4.694 4.470 0.008 0.000 0.219 6 S C 2.290 176.891 174.600 0.001 0.000 1.028 6 S CA -0.052 58.149 58.200 0.001 0.000 0.921 6 S CB 0.323 63.523 63.200 0.001 0.000 0.844 6 S HN 0.627 nan 8.310 nan 0.000 0.495 7 A N 1.182 124.003 122.820 0.001 0.000 2.119 7 A HA 0.123 4.448 4.320 0.008 0.000 0.217 7 A C 2.031 179.616 177.584 0.002 0.000 1.153 7 A CA 0.792 52.830 52.037 0.001 0.000 0.692 7 A CB -0.488 18.513 19.000 0.001 0.000 0.799 7 A HN 0.303 nan 8.150 nan 0.000 0.458 8 V N 0.178 120.093 119.914 0.001 0.000 2.255 8 V HA -0.226 3.899 4.120 0.008 0.000 0.243 8 V C 2.164 178.258 176.094 0.001 0.000 1.038 8 V CA 2.089 64.390 62.300 0.001 0.000 1.008 8 V CB -0.785 31.039 31.823 0.001 0.000 0.645 8 V HN 0.673 nan 8.190 nan 0.000 0.449 9 E N 0.691 120.892 120.200 0.001 0.000 2.401 9 E HA -0.239 4.116 4.350 0.008 0.000 0.204 9 E C 2.033 178.634 176.600 0.001 0.000 1.036 9 E CA 1.577 57.977 56.400 0.001 0.000 0.856 9 E CB -0.161 29.539 29.700 0.000 0.000 0.770 9 E HN 0.783 nan 8.360 nan 0.000 0.527 10 S N -0.509 115.192 115.700 0.001 0.000 2.691 10 S HA 0.254 4.728 4.470 0.008 0.000 0.241 10 S C 2.205 176.806 174.600 0.002 0.000 1.077 10 S CA 0.153 58.354 58.200 0.002 0.000 0.900 10 S CB 0.041 63.242 63.200 0.002 0.000 0.805 10 S HN 0.226 nan 8.310 nan 0.000 0.529 11 A N 2.684 125.506 122.820 0.003 0.000 1.917 11 A HA -0.068 4.257 4.320 0.008 0.000 0.219 11 A C 2.196 179.782 177.584 0.003 0.000 1.182 11 A CA 2.067 54.105 52.037 0.003 0.000 0.633 11 A CB -1.093 17.909 19.000 0.003 0.000 0.819 11 A HN 0.858 nan 8.150 nan 0.000 0.448 12 I N -2.657 117.914 120.570 0.003 0.000 2.439 12 I HA -0.051 4.124 4.170 0.008 0.000 0.251 12 I C 1.989 178.107 176.117 0.002 0.000 1.139 12 I CA 2.027 63.329 61.300 0.002 0.000 1.438 12 I CB -1.539 36.462 38.000 0.002 0.000 1.085 12 I HN 0.035 nan 8.210 nan 0.000 0.427 13 T N 1.189 115.744 114.554 0.002 0.000 2.708 13 T HA -0.163 4.192 4.350 0.008 0.000 0.266 13 T C 1.577 176.279 174.700 0.003 0.000 1.037 13 T CA 1.934 64.035 62.100 0.002 0.000 1.146 13 T CB -0.494 68.375 68.868 0.001 0.000 0.865 13 T HN 0.472 nan 8.240 nan 0.000 0.435 14 D N 0.946 121.348 120.400 0.004 0.000 2.106 14 D HA -0.127 4.518 4.640 0.008 0.000 0.191 14 D C 2.348 178.652 176.300 0.008 0.000 0.997 14 D CA 1.551 55.554 54.000 0.007 0.000 0.834 14 D CB -0.695 40.110 40.800 0.007 0.000 0.956 14 D HN 0.472 nan 8.370 nan 0.000 0.448 15 G N 1.153 109.957 108.800 0.007 0.000 2.631 15 G HA2 -0.358 3.607 3.960 0.008 0.000 0.219 15 G HA3 -0.358 3.607 3.960 0.008 0.000 0.219 15 G C 1.542 176.445 174.900 0.006 0.000 1.214 15 G CA 1.272 46.377 45.100 0.007 0.000 0.785 15 G HN 0.348 nan 8.290 nan 0.000 0.596 16 Q N 0.182 119.984 119.800 0.003 0.000 2.133 16 Q HA -0.110 4.235 4.340 0.008 0.000 0.208 16 Q C 2.800 178.799 176.000 -0.000 0.000 0.991 16 Q CA 1.285 57.088 55.803 0.000 0.000 0.867 16 Q CB -0.568 28.169 28.738 -0.002 0.000 0.911 16 Q HN 0.478 nan 8.270 nan 0.000 0.417 17 G N 1.504 110.305 108.800 0.002 0.000 2.552 17 G HA2 -0.303 3.662 3.960 0.008 0.000 0.216 17 G HA3 -0.303 3.662 3.960 0.008 0.000 0.216 17 G C 0.917 175.822 174.900 0.008 0.000 1.240 17 G CA 1.132 46.233 45.100 0.002 0.000 0.796 17 G HN 0.237 nan 8.290 nan 0.000 0.568 18 D N 0.157 120.567 120.400 0.017 0.000 2.203 18 D HA -0.128 4.517 4.640 0.008 0.000 0.199 18 D C 2.483 178.801 176.300 0.031 0.000 0.997 18 D CA 0.914 54.932 54.000 0.030 0.000 0.863 18 D CB -0.215 40.602 40.800 0.028 0.000 0.928 18 D HN 0.312 nan 8.370 nan 0.000 0.458 19 M N 0.129 119.740 119.600 0.017 0.000 2.062 19 M HA -0.146 4.339 4.480 0.008 0.000 0.259 19 M C 2.245 178.547 176.300 0.003 0.000 1.076 19 M CA 1.306 56.614 55.300 0.013 0.000 1.122 19 M CB -0.119 32.485 32.600 0.006 0.000 1.312 19 M HN -0.190 nan 8.290 nan 0.000 0.412 20 K N 0.029 120.422 120.400 -0.011 0.000 2.228 20 K HA -0.199 4.126 4.320 0.008 0.000 0.205 20 K C 1.749 178.312 176.600 -0.062 0.000 1.045 20 K CA 1.383 57.650 56.287 -0.034 0.000 0.931 20 K CB -0.090 32.389 32.500 -0.035 0.000 0.727 20 K HN 0.367 nan 8.250 nan 0.000 0.458 21 A N 1.622 124.421 122.820 -0.035 0.000 1.858 21 A HA -0.162 4.163 4.320 0.008 0.000 0.216 21 A C 2.075 179.645 177.584 -0.023 0.000 1.190 21 A CA 1.670 53.679 52.037 -0.048 0.000 0.617 21 A CB -0.696 18.350 19.000 0.076 0.000 0.827 21 A HN 0.546 nan 8.150 nan 0.000 0.443 22 I N -2.098 118.524 120.570 0.086 0.000 2.394 22 I HA -0.000 4.175 4.170 0.008 0.000 0.251 22 I C 1.973 178.121 176.117 0.051 0.000 1.136 22 I CA 1.597 62.982 61.300 0.143 0.000 1.425 22 I CB -0.801 37.260 38.000 0.101 0.000 1.079 22 I HN 0.178 nan 8.210 nan 0.000 0.425 23 G N 0.584 109.381 108.800 -0.005 0.000 2.653 23 G HA2 0.065 4.030 3.960 0.008 0.000 0.212 23 G HA3 0.065 4.030 3.960 0.008 0.000 0.212 23 G C 1.220 176.079 174.900 -0.067 0.000 1.138 23 G CA 0.597 45.682 45.100 -0.025 0.000 0.782 23 G HN 0.600 nan 8.290 nan 0.000 0.535 24 G N -0.142 108.572 108.800 -0.144 0.000 2.805 24 G HA2 0.101 4.066 3.960 0.008 0.000 0.214 24 G HA3 0.101 4.066 3.960 0.008 0.000 0.214 24 G C 1.296 176.099 174.900 -0.162 0.000 1.220 24 G CA 0.165 45.126 45.100 -0.231 0.000 0.854 24 G HN 0.241 nan 8.290 nan 0.000 0.623 25 Y N 2.404 122.704 120.300 0.000 0.000 2.228 25 Y HA -0.227 4.328 4.550 0.007 0.000 0.285 25 Y C 2.755 178.655 175.900 0.001 0.000 1.178 25 Y CA 1.288 59.388 58.100 0.001 0.000 1.202 25 Y CB -0.765 37.696 38.460 0.001 0.000 0.974 25 Y HN 0.378 nan 8.280 nan 0.000 0.527 26 I N -3.117 117.528 120.570 0.125 0.000 2.142 26 I HA -0.199 3.976 4.170 0.008 0.000 0.240 26 I C 2.071 178.217 176.117 0.048 0.000 1.078 26 I CA 1.424 62.769 61.300 0.074 0.000 1.343 26 I CB -1.280 36.747 38.000 0.045 0.000 1.046 26 I HN -0.035 nan 8.210 nan 0.000 0.405 27 V N 2.368 122.297 119.914 0.025 0.000 2.407 27 V HA -0.173 3.951 4.120 0.008 0.000 0.248 27 V C 2.894 179.002 176.094 0.023 0.000 1.055 27 V CA 2.169 64.475 62.300 0.011 0.000 1.049 27 V CB -1.447 30.369 31.823 -0.012 0.000 0.662 27 V HN 0.671 nan 8.190 nan 0.000 0.455 28 G N -0.401 108.426 108.800 0.043 0.000 2.469 28 G HA2 -0.268 3.696 3.960 0.008 0.000 0.219 28 G HA3 -0.268 3.696 3.960 0.008 0.000 0.219 28 G C 1.714 176.651 174.900 0.061 0.000 1.150 28 G CA 1.246 46.387 45.100 0.068 0.000 0.763 28 G HN 0.624 nan 8.290 nan 0.000 0.561 29 A N 0.414 123.272 122.820 0.063 0.000 1.855 29 A HA 0.236 4.560 4.320 0.008 0.000 0.213 29 A C 2.356 179.958 177.584 0.030 0.000 1.195 29 A CA 1.116 53.181 52.037 0.046 0.000 0.610 29 A CB -0.455 18.572 19.000 0.044 0.000 0.837 29 A HN 0.286 nan 8.150 nan 0.000 0.444 30 L N 0.166 121.404 121.223 0.026 0.000 2.263 30 L HA -0.215 4.130 4.340 0.008 0.000 0.216 30 L C 2.377 179.252 176.870 0.009 0.000 1.111 30 L CA 1.083 55.931 54.840 0.014 0.000 0.773 30 L CB -0.611 41.453 42.059 0.010 0.000 0.906 30 L HN 0.265 nan 8.230 nan 0.000 0.439 31 V N -0.424 119.498 119.914 0.012 0.000 2.307 31 V HA -0.289 3.836 4.120 0.008 0.000 0.245 31 V C 2.308 178.407 176.094 0.007 0.000 1.045 31 V CA 1.873 64.177 62.300 0.006 0.000 1.024 31 V CB -0.485 31.344 31.823 0.009 0.000 0.651 31 V HN 0.317 nan 8.190 nan 0.000 0.449 32 I N 0.122 120.702 120.570 0.016 0.000 2.113 32 I HA -0.321 3.854 4.170 0.008 0.000 0.242 32 I C 2.456 178.582 176.117 0.014 0.000 1.057 32 I CA 1.785 63.097 61.300 0.019 0.000 1.314 32 I CB -0.513 37.502 38.000 0.025 0.000 1.022 32 I HN 0.267 nan 8.210 nan 0.000 0.408 33 L N 0.421 121.651 121.223 0.011 0.000 2.012 33 L HA -0.235 4.110 4.340 0.008 0.000 0.210 33 L C 2.945 179.802 176.870 -0.022 0.000 1.073 33 L CA 1.801 56.643 54.840 0.003 0.000 0.748 33 L CB -1.400 40.661 42.059 0.003 0.000 0.891 33 L HN 0.306 nan 8.230 nan 0.000 0.431 34 A N 0.358 123.165 122.820 -0.022 0.000 1.865 34 A HA -0.162 4.163 4.320 0.008 0.000 0.217 34 A C 2.388 179.945 177.584 -0.046 0.000 1.191 34 A CA 2.102 54.118 52.037 -0.036 0.000 0.623 34 A CB -0.947 18.039 19.000 -0.024 0.000 0.826 34 A HN 0.211 nan 8.150 nan 0.000 0.444 35 V N -0.125 119.774 119.914 -0.025 0.000 2.407 35 V HA -0.236 3.889 4.120 0.008 0.000 0.248 35 V C 2.971 179.052 176.094 -0.023 0.000 1.055 35 V CA 1.855 64.145 62.300 -0.018 0.000 1.049 35 V CB -1.236 30.587 31.823 0.001 0.000 0.662 35 V HN 0.625 nan 8.190 nan 0.000 0.455 36 A N 0.166 122.976 122.820 -0.016 0.000 2.070 36 A HA 0.034 4.359 4.320 0.008 0.000 0.220 36 A C 2.163 179.631 177.584 -0.193 0.000 1.159 36 A CA 1.662 53.704 52.037 0.008 0.000 0.656 36 A CB -0.772 18.264 19.000 0.059 0.000 0.800 36 A HN 0.528 nan 8.150 nan 0.000 0.453 37 G N 0.593 109.247 108.800 -0.244 0.000 2.648 37 G HA2 0.130 4.095 3.960 0.008 0.000 0.217 37 G HA3 0.130 4.095 3.960 0.008 0.000 0.217 37 G C 1.323 176.015 174.900 -0.347 0.000 1.386 37 G CA 0.667 45.516 45.100 -0.419 0.000 0.920 37 G HN 0.636 nan 8.290 nan 0.000 0.540 38 L N 1.156 122.271 121.223 -0.179 0.000 2.113 38 L HA -0.243 4.102 4.340 0.008 0.000 0.221 38 L C 2.659 179.489 176.870 -0.067 0.000 1.084 38 L CA 2.441 57.219 54.840 -0.104 0.000 0.787 38 L CB -1.677 40.345 42.059 -0.061 0.000 0.893 38 L HN 0.466 nan 8.230 nan 0.000 0.440 39 I N -1.723 118.820 120.570 -0.046 0.000 2.286 39 I HA -0.175 3.999 4.170 0.008 0.000 0.245 39 I C 2.553 178.719 176.117 0.083 0.000 1.104 39 I CA 1.337 62.648 61.300 0.019 0.000 1.397 39 I CB -1.106 36.917 38.000 0.037 0.000 1.072 39 I HN 0.351 nan 8.210 nan 0.000 0.417 40 Y N 0.886 121.187 120.300 0.002 0.000 2.546 40 Y HA 0.408 4.958 4.550 0.001 0.000 0.287 40 Y C 0.927 176.828 175.900 0.002 0.000 1.158 40 Y CA -0.516 57.585 58.100 0.002 0.000 1.307 40 Y CB -1.182 37.279 38.460 0.002 0.000 1.036 40 Y HN 0.173 nan 8.280 nan 0.000 0.532 41 S N 1.493 117.214 115.700 0.035 0.000 2.438 41 S HA 0.348 4.823 4.470 0.008 0.000 0.227 41 S C 0.694 175.306 174.600 0.020 0.000 1.265 41 S CA -0.408 57.810 58.200 0.030 0.000 1.265 41 S CB 0.029 63.166 63.200 -0.106 0.000 0.987 41 S HN 0.538 nan 8.310 nan 0.000 0.502 42 M N 0.195 119.828 119.600 0.054 0.000 1.778 42 M HA 0.321 4.806 4.480 0.008 0.000 0.187 42 M C 1.064 177.396 176.300 0.054 0.000 1.383 42 M CA 0.510 55.832 55.300 0.037 0.000 0.883 42 M CB -0.660 31.957 32.600 0.028 0.000 1.599 42 M HN 0.478 nan 8.290 nan 0.000 0.592 43 L N 1.748 123.019 121.223 0.080 0.000 2.353 43 L HA -0.093 4.252 4.340 0.008 0.000 0.220 43 L C 2.182 179.094 176.870 0.069 0.000 1.133 43 L CA 1.371 56.254 54.840 0.071 0.000 0.798 43 L CB -0.418 41.691 42.059 0.083 0.000 0.922 43 L HN 0.233 nan 8.230 nan 0.000 0.445 44 R N -0.097 120.461 120.500 0.098 0.000 2.174 44 R HA -0.233 4.112 4.340 0.008 0.000 0.253 44 R C 1.897 178.225 176.300 0.047 0.000 1.165 44 R CA 2.018 58.170 56.100 0.086 0.000 0.984 44 R CB -0.227 30.128 30.300 0.092 0.000 0.873 44 R HN 0.517 nan 8.270 nan 0.000 0.456 45 K N -3.212 117.210 120.400 0.038 0.000 2.813 45 K HA 0.074 4.399 4.320 0.008 0.000 0.172 45 K C -0.938 175.676 176.600 0.023 0.000 2.133 45 K CA 0.774 57.076 56.287 0.025 0.000 1.411 45 K CB 0.459 32.972 32.500 0.021 0.000 2.404 45 K HN 0.088 nan 8.250 nan 0.000 0.565 46 A N 0.000 122.835 122.820 0.025 0.000 2.254 46 A HA 0.000 4.325 4.320 0.008 0.000 0.244 46 A CA 0.000 52.050 52.037 0.021 0.000 0.836 46 A CB 0.000 19.010 19.000 0.016 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486