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 3i3c_1_A DATA FIRST_RESID 13 DATA SEQUENCE NDIARGFERG LEPEKIIGAT DXXXDLMFLM KWKDTDEADL VLAKEANVKC DATA SEQUENCE PQIVIAFYEE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.509 175.510 -0.002 0.000 1.280 13 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 13 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 14 D N 1.194 121.595 120.400 0.001 0.000 2.292 14 D HA -0.116 4.524 4.640 0.001 0.000 0.205 14 D C 1.499 177.800 176.300 0.001 0.000 0.994 14 D CA 0.846 54.849 54.000 0.004 0.000 0.897 14 D CB 0.146 40.948 40.800 0.003 0.000 0.907 14 D HN 0.373 nan 8.370 nan 0.000 0.467 15 I N -0.262 120.304 120.570 -0.006 0.000 3.111 15 I HA -0.094 4.076 4.170 0.001 0.000 0.272 15 I C 0.694 176.803 176.117 -0.013 0.000 1.268 15 I CA 0.421 61.715 61.300 -0.009 0.000 1.467 15 I CB 0.226 38.217 38.000 -0.015 0.000 1.087 15 I HN -0.147 nan 8.210 nan 0.000 0.467 16 A N 0.790 123.602 122.820 -0.014 0.000 3.258 16 A HA 0.467 4.788 4.320 0.001 0.000 0.318 16 A C 0.410 177.992 177.584 -0.004 0.000 0.990 16 A CA -0.592 51.430 52.037 -0.025 0.000 0.885 16 A CB -0.180 18.793 19.000 -0.045 0.000 1.090 16 A HN 0.273 nan 8.150 nan 0.000 0.479 17 R N 0.396 120.903 120.500 0.012 0.000 2.609 17 R HA 0.167 4.508 4.340 0.001 0.000 0.326 17 R C 1.772 178.097 176.300 0.042 0.000 1.090 17 R CA 0.340 56.463 56.100 0.039 0.000 1.072 17 R CB 0.496 30.819 30.300 0.039 0.000 1.330 17 R HN 0.627 nan 8.270 nan 0.000 0.572 18 G N 1.100 109.916 108.800 0.026 0.000 2.547 18 G HA2 -0.302 3.659 3.960 0.001 0.000 0.221 18 G HA3 -0.302 3.659 3.960 0.001 0.000 0.221 18 G C 1.071 176.009 174.900 0.062 0.000 1.140 18 G CA 0.816 46.011 45.100 0.158 0.000 0.760 18 G HN 0.330 nan 8.290 nan 0.000 0.583 19 F N 0.803 120.871 119.950 0.197 0.000 2.307 19 F HA -0.028 4.500 4.527 0.001 0.000 0.301 19 F C 2.668 178.403 175.800 -0.109 0.000 1.076 19 F CA 1.088 59.105 58.000 0.028 0.000 1.383 19 F CB 0.016 39.078 39.000 0.104 0.000 1.055 19 F HN 0.227 nan 8.300 nan 0.000 0.526 20 E N -0.064 120.190 120.200 0.090 0.000 2.478 20 E HA -0.097 4.253 4.350 0.001 0.000 0.198 20 E C 1.938 178.501 176.600 -0.061 0.000 1.046 20 E CA 0.110 56.523 56.400 0.023 0.000 0.870 20 E CB -0.025 29.691 29.700 0.027 0.000 0.818 20 E HN 0.443 nan 8.360 nan 0.000 0.527 21 R N -0.297 120.111 120.500 -0.153 0.000 2.189 21 R HA -0.012 4.328 4.340 0.001 0.000 0.218 21 R C 1.255 177.409 176.300 -0.244 0.000 1.074 21 R CA 0.657 56.618 56.100 -0.232 0.000 0.991 21 R CB 0.049 30.123 30.300 -0.377 0.000 0.883 21 R HN 0.184 nan 8.270 nan 0.000 0.457 22 G N 1.280 109.942 108.800 -0.229 0.000 2.198 22 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 22 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 22 G C -0.068 174.701 174.900 -0.218 0.000 1.042 22 G CA -0.038 44.964 45.100 -0.164 0.000 0.791 22 G HN 0.132 nan 8.290 nan 0.000 0.502 23 L N -0.956 120.019 121.223 -0.413 0.000 2.331 23 L HA 0.641 4.982 4.340 0.001 0.000 0.268 23 L C 0.639 177.429 176.870 -0.134 0.000 1.015 23 L CA -1.129 53.506 54.840 -0.343 0.000 0.807 23 L CB 1.144 42.856 42.059 -0.579 0.000 1.293 23 L HN 0.140 nan 8.230 nan 0.000 0.451 24 E N 1.954 122.212 120.200 0.096 0.000 2.227 24 E HA 0.258 4.609 4.350 0.001 0.000 0.282 24 E C -2.323 174.583 176.600 0.510 0.000 1.015 24 E CA -1.841 54.701 56.400 0.237 0.000 0.823 24 E CB 1.043 30.829 29.700 0.142 0.000 1.081 24 E HN 0.253 nan 8.360 nan 0.000 0.396 25 P HA -0.027 nan 4.420 nan 0.000 0.272 25 P C -0.108 177.311 177.300 0.199 0.000 1.223 25 P CA 0.301 63.678 63.100 0.463 0.000 0.784 25 P CB 1.254 33.187 31.700 0.388 0.000 0.923 26 E N 1.266 121.498 120.200 0.055 0.000 2.357 26 E HA 0.123 4.473 4.350 0.001 0.000 0.202 26 E C -0.059 176.508 176.600 -0.054 0.000 0.855 26 E CA 0.040 56.448 56.400 0.015 0.000 1.048 26 E CB 0.530 30.241 29.700 0.018 0.000 1.037 26 E HN 0.351 nan 8.360 nan 0.000 0.499 27 K N 0.673 120.988 120.400 -0.142 0.000 2.569 27 K HA 0.299 4.620 4.320 0.001 0.000 0.259 27 K C -1.724 174.717 176.600 -0.265 0.000 0.932 27 K CA -0.472 55.720 56.287 -0.159 0.000 0.833 27 K CB 1.249 33.685 32.500 -0.108 0.000 1.340 27 K HN 0.021 nan 8.250 nan 0.000 0.429 28 I N 6.340 126.716 120.570 -0.323 0.000 2.371 28 I HA 0.202 4.372 4.170 0.001 0.000 0.290 28 I C 1.156 177.042 176.117 -0.386 0.000 1.028 28 I CA -0.308 60.683 61.300 -0.515 0.000 1.345 28 I CB 0.940 38.339 38.000 -1.001 0.000 1.407 28 I HN 0.630 nan 8.210 nan 0.000 0.501 29 I N 2.380 122.749 120.570 -0.335 0.000 4.025 29 I HA 0.620 4.790 4.170 0.001 0.000 0.336 29 I C 0.519 176.558 176.117 -0.129 0.000 1.390 29 I CA -0.182 61.014 61.300 -0.173 0.000 1.099 29 I CB 0.330 38.246 38.000 -0.140 0.000 1.049 29 I HN 0.603 nan 8.210 nan 0.000 0.394 30 G N 0.801 109.448 108.800 -0.255 0.000 2.328 30 G HA2 0.673 4.633 3.960 0.001 0.000 0.295 30 G HA3 0.673 4.633 3.960 0.001 0.000 0.295 30 G C -2.050 172.772 174.900 -0.129 0.000 1.413 30 G CA -0.127 44.910 45.100 -0.104 0.000 0.817 30 G HN 0.515 nan 8.290 nan 0.000 0.546 31 A N -1.148 121.688 122.820 0.025 0.000 2.610 31 A HA 1.030 5.351 4.320 0.001 0.000 0.291 31 A C -0.486 177.122 177.584 0.039 0.000 1.086 31 A CA 0.196 52.272 52.037 0.066 0.000 0.677 31 A CB 1.737 20.879 19.000 0.237 0.000 1.278 31 A HN 2.159 nan 8.150 nan 0.000 0.414 32 T N -0.238 114.313 114.554 -0.005 0.000 2.831 32 T HA 0.492 4.842 4.350 0.001 0.000 0.333 32 T C -1.867 172.811 174.700 -0.037 0.000 1.684 32 T CA -0.493 61.601 62.100 -0.009 0.000 1.049 32 T CB 1.154 70.013 68.868 -0.016 0.000 1.518 32 T HN 0.678 nan 8.240 nan 0.000 0.491 38 L N 1.861 123.022 121.223 -0.103 0.000 2.640 38 L HA 0.187 4.527 4.340 0.001 0.000 0.280 38 L C -0.722 175.962 176.870 -0.309 0.000 1.229 38 L CA 1.109 55.840 54.840 -0.181 0.000 0.919 38 L CB -0.199 41.751 42.059 -0.181 0.000 1.168 38 L HN 0.479 nan 8.230 nan 0.000 0.496 39 M N 4.917 124.324 119.600 -0.323 0.000 2.591 39 M HA 0.475 4.955 4.480 0.001 0.000 0.306 39 M C -1.274 174.774 176.300 -0.420 0.000 1.190 39 M CA -0.416 54.663 55.300 -0.368 0.000 0.889 39 M CB 2.014 34.504 32.600 -0.183 0.000 1.728 39 M HN 0.293 nan 8.290 nan 0.000 0.458 40 F N 1.877 121.716 119.950 -0.184 0.000 2.458 40 F HA 0.464 4.991 4.527 0.000 0.000 0.336 40 F C -0.356 175.252 175.800 -0.321 0.000 1.114 40 F CA -1.085 56.728 58.000 -0.311 0.000 0.987 40 F CB 1.031 39.803 39.000 -0.379 0.000 1.130 40 F HN 0.280 nan 8.300 nan 0.000 0.458 41 L N 4.797 125.947 121.223 -0.121 0.000 2.385 41 L HA 0.306 4.646 4.340 0.001 0.000 0.281 41 L C -0.317 176.350 176.870 -0.338 0.000 1.106 41 L CA 0.025 54.740 54.840 -0.209 0.000 0.856 41 L CB 0.042 41.997 42.059 -0.174 0.000 1.186 41 L HN 0.646 nan 8.230 nan 0.000 0.453 42 M N 5.718 125.028 119.600 -0.482 0.000 2.238 42 M HA 0.358 4.839 4.480 0.001 0.000 0.350 42 M C -0.548 175.149 176.300 -1.006 0.000 1.138 42 M CA -0.178 54.670 55.300 -0.754 0.000 1.040 42 M CB 0.870 32.841 32.600 -1.048 0.000 1.639 42 M HN 0.510 nan 8.290 nan 0.000 0.451 43 K N 4.420 124.373 120.400 -0.744 0.000 2.172 43 K HA 0.365 4.685 4.320 0.001 0.000 0.276 43 K C -1.663 174.593 176.600 -0.573 0.000 1.013 43 K CA -0.401 55.524 56.287 -0.603 0.000 0.913 43 K CB 0.760 33.090 32.500 -0.284 0.000 1.055 43 K HN 0.757 nan 8.250 nan 0.000 0.461 44 W N 3.543 124.829 121.300 -0.022 0.000 2.381 44 W HA 0.267 4.927 4.660 0.000 0.000 0.329 44 W C 0.095 176.615 176.519 0.003 0.000 1.157 44 W CA -0.972 56.373 57.345 -0.000 0.000 1.240 44 W CB 0.692 30.153 29.460 0.002 0.000 1.199 44 W HN 0.462 nan 8.180 nan 0.000 0.579 45 K N 2.885 123.453 120.400 0.279 0.000 2.472 45 K HA -0.121 4.199 4.320 0.001 0.000 0.280 45 K C 0.172 176.844 176.600 0.120 0.000 1.028 45 K CA 0.819 57.197 56.287 0.152 0.000 1.045 45 K CB 0.263 32.843 32.500 0.132 0.000 0.902 45 K HN 0.660 nan 8.250 nan 0.000 0.478 46 D N 0.564 121.012 120.400 0.080 0.000 2.758 46 D HA -0.190 4.451 4.640 0.001 0.000 0.191 46 D C -0.112 176.225 176.300 0.062 0.000 1.036 46 D CA 2.128 56.163 54.000 0.059 0.000 1.030 46 D CB -1.347 39.482 40.800 0.048 0.000 1.109 46 D HN 0.808 nan 8.370 nan 0.000 0.430 47 T N -2.062 112.546 114.554 0.091 0.000 2.952 47 T HA 0.523 4.874 4.350 0.001 0.000 0.286 47 T C -0.081 174.667 174.700 0.081 0.000 1.024 47 T CA -0.807 61.345 62.100 0.087 0.000 1.029 47 T CB 2.148 71.081 68.868 0.109 0.000 1.094 47 T HN -0.239 nan 8.240 nan 0.000 0.515 48 D N 1.692 122.129 120.400 0.061 0.000 2.767 48 D HA 0.345 4.985 4.640 0.001 0.000 0.241 48 D C -0.208 176.125 176.300 0.055 0.000 1.187 48 D CA 0.069 54.094 54.000 0.041 0.000 0.999 48 D CB 0.123 40.938 40.800 0.026 0.000 1.042 48 D HN 0.575 nan 8.370 nan 0.000 0.510 49 E N -0.055 120.197 120.200 0.087 0.000 2.366 49 E HA 0.721 5.072 4.350 0.001 0.000 0.278 49 E C -1.262 175.384 176.600 0.077 0.000 0.923 49 E CA -0.963 55.513 56.400 0.127 0.000 0.761 49 E CB 2.453 32.290 29.700 0.227 0.000 1.231 49 E HN 0.184 nan 8.360 nan 0.000 0.443 50 A N 2.386 125.214 122.820 0.013 0.000 2.515 50 A HA 0.745 5.066 4.320 0.001 0.000 0.298 50 A C -1.583 175.976 177.584 -0.041 0.000 1.059 50 A CA -0.651 51.279 52.037 -0.178 0.000 0.698 50 A CB 1.469 20.352 19.000 -0.195 0.000 1.289 50 A HN 0.600 nan 8.150 nan 0.000 0.404 51 D N 0.018 120.361 120.400 -0.096 0.000 2.602 51 D HA 0.496 5.136 4.640 0.001 0.000 0.236 51 D C -0.821 175.419 176.300 -0.102 0.000 1.209 51 D CA -0.469 53.545 54.000 0.024 0.000 0.831 51 D CB 1.299 42.235 40.800 0.226 0.000 1.478 51 D HN 0.491 nan 8.370 nan 0.000 0.438 52 L N 1.189 122.367 121.223 -0.076 0.000 2.416 52 L HA 0.512 4.852 4.340 0.001 0.000 0.272 52 L C -0.099 176.693 176.870 -0.130 0.000 1.161 52 L CA -0.279 54.495 54.840 -0.110 0.000 0.845 52 L CB 0.275 42.288 42.059 -0.077 0.000 1.119 52 L HN 0.274 nan 8.230 nan 0.000 0.464 53 V N 1.303 121.104 119.914 -0.188 0.000 3.078 53 V HA 0.507 4.628 4.120 0.001 0.000 0.311 53 V C -0.456 175.565 176.094 -0.121 0.000 1.138 53 V CA -1.106 61.063 62.300 -0.218 0.000 1.007 53 V CB 1.966 33.433 31.823 -0.594 0.000 1.045 53 V HN 0.522 nan 8.190 nan 0.000 0.432 54 L N 2.757 123.962 121.223 -0.030 0.000 2.367 54 L HA 0.495 4.836 4.340 0.001 0.000 0.275 54 L C 1.914 178.752 176.870 -0.053 0.000 1.129 54 L CA 0.333 55.138 54.840 -0.058 0.000 0.839 54 L CB 1.447 43.511 42.059 0.007 0.000 1.133 54 L HN 1.027 nan 8.230 nan 0.000 0.453 55 A N 3.754 126.389 122.820 -0.310 0.000 1.903 55 A HA -0.263 4.057 4.320 0.001 0.000 0.219 55 A C 2.254 179.871 177.584 0.056 0.000 1.191 55 A CA 2.166 54.012 52.037 -0.318 0.000 0.638 55 A CB -0.401 18.148 19.000 -0.752 0.000 0.823 55 A HN 0.893 nan 8.150 nan 0.000 0.451 56 K N -0.496 119.918 120.400 0.023 0.000 2.089 56 K HA -0.242 4.079 4.320 0.001 0.000 0.210 56 K C 2.079 178.746 176.600 0.112 0.000 1.048 56 K CA 2.072 58.400 56.287 0.069 0.000 0.926 56 K CB -0.150 32.373 32.500 0.039 0.000 0.714 56 K HN 0.683 nan 8.250 nan 0.000 0.448 57 E N -1.030 119.260 120.200 0.149 0.000 2.086 57 E HA -0.070 4.280 4.350 0.001 0.000 0.190 57 E C 1.761 178.513 176.600 0.253 0.000 0.975 57 E CA 0.686 57.200 56.400 0.190 0.000 0.813 57 E CB -0.044 29.817 29.700 0.270 0.000 0.768 57 E HN 0.416 nan 8.360 nan 0.000 0.457 58 A N 1.306 124.374 122.820 0.414 0.000 1.972 58 A HA -0.193 4.127 4.320 0.001 0.000 0.219 58 A C 1.821 179.564 177.584 0.266 0.000 1.169 58 A CA 1.349 53.663 52.037 0.461 0.000 0.635 58 A CB -0.568 18.779 19.000 0.578 0.000 0.810 58 A HN 0.235 nan 8.150 nan 0.000 0.446 59 N N 0.173 119.024 118.700 0.251 0.000 2.137 59 N HA -0.139 4.602 4.740 0.001 0.000 0.190 59 N C 1.591 177.169 175.510 0.114 0.000 1.017 59 N CA 1.737 54.902 53.050 0.192 0.000 0.859 59 N CB -0.444 38.151 38.487 0.180 0.000 1.002 59 N HN 0.314 nan 8.380 nan 0.000 0.428 60 V N 0.603 120.566 119.914 0.081 0.000 2.446 60 V HA -0.057 4.063 4.120 0.001 0.000 0.244 60 V C 2.292 178.377 176.094 -0.015 0.000 1.039 60 V CA 1.157 63.474 62.300 0.029 0.000 1.045 60 V CB -0.253 31.580 31.823 0.016 0.000 0.681 60 V HN 0.283 nan 8.190 nan 0.000 0.459 61 K N 0.490 120.850 120.400 -0.067 0.000 2.137 61 K HA -0.063 4.257 4.320 0.001 0.000 0.202 61 K C 0.803 177.355 176.600 -0.081 0.000 1.052 61 K CA 1.458 57.640 56.287 -0.174 0.000 0.961 61 K CB 0.209 32.394 32.500 -0.526 0.000 0.741 61 K HN 0.661 nan 8.250 nan 0.000 0.452 62 C N -0.292 119.014 119.300 0.010 0.000 3.493 62 C HA 0.498 4.958 4.460 0.001 0.000 0.228 62 C C -1.796 173.237 174.990 0.072 0.000 1.227 62 C CA -1.898 57.153 59.018 0.054 0.000 1.291 62 C CB 0.774 28.577 27.740 0.106 0.000 1.820 62 C HN 0.148 nan 8.230 nan 0.000 0.547 63 P HA -0.158 nan 4.420 nan 0.000 0.216 63 P C 1.678 179.020 177.300 0.069 0.000 1.153 63 P CA 1.802 64.950 63.100 0.079 0.000 0.848 63 P CB 0.223 31.962 31.700 0.065 0.000 0.787 64 Q N -0.375 119.454 119.800 0.049 0.000 2.124 64 Q HA -0.063 4.277 4.340 0.001 0.000 0.202 64 Q C 2.420 178.437 176.000 0.029 0.000 0.977 64 Q CA 1.086 56.913 55.803 0.040 0.000 0.850 64 Q CB -0.916 27.841 28.738 0.030 0.000 0.901 64 Q HN 0.382 nan 8.270 nan 0.000 0.429 65 I N -0.296 120.284 120.570 0.017 0.000 2.353 65 I HA -0.203 3.967 4.170 0.001 0.000 0.248 65 I C 2.185 178.259 176.117 -0.072 0.000 1.119 65 I CA 0.442 61.728 61.300 -0.023 0.000 1.417 65 I CB -0.111 37.876 38.000 -0.023 0.000 1.078 65 I HN -0.044 nan 8.210 nan 0.000 0.421 66 V N 1.084 120.969 119.914 -0.049 0.000 2.332 66 V HA -0.300 3.820 4.120 0.001 0.000 0.248 66 V C 2.278 178.374 176.094 0.004 0.000 1.055 66 V CA 1.972 64.206 62.300 -0.111 0.000 1.038 66 V CB -0.369 31.511 31.823 0.095 0.000 0.651 66 V HN 0.336 nan 8.190 nan 0.000 0.450 67 I N 0.186 120.820 120.570 0.106 0.000 2.315 67 I HA -0.202 3.968 4.170 0.001 0.000 0.248 67 I C 2.562 178.742 176.117 0.106 0.000 1.117 67 I CA 1.315 62.718 61.300 0.171 0.000 1.404 67 I CB -0.467 37.606 38.000 0.121 0.000 1.071 67 I HN 0.280 nan 8.210 nan 0.000 0.419 68 A N 0.354 123.200 122.820 0.043 0.000 1.969 68 A HA -0.243 4.077 4.320 0.001 0.000 0.218 68 A C 2.178 179.770 177.584 0.012 0.000 1.169 68 A CA 1.197 53.247 52.037 0.021 0.000 0.635 68 A CB -0.857 18.147 19.000 0.006 0.000 0.810 68 A HN 0.453 nan 8.150 nan 0.000 0.445 69 F N -0.643 119.180 119.950 -0.211 0.000 2.171 69 F HA -0.143 4.384 4.527 0.000 0.000 0.300 69 F C 1.927 177.571 175.800 -0.261 0.000 1.090 69 F CA 1.294 59.099 58.000 -0.325 0.000 1.293 69 F CB -0.361 38.268 39.000 -0.619 0.000 1.013 69 F HN 0.312 nan 8.300 nan 0.000 0.486 70 Y N 0.631 120.849 120.300 -0.138 0.000 2.286 70 Y HA -0.053 4.497 4.550 0.001 0.000 0.293 70 Y C 2.128 177.916 175.900 -0.188 0.000 1.124 70 Y CA 1.354 59.330 58.100 -0.208 0.000 1.178 70 Y CB -0.977 37.453 38.460 -0.051 0.000 1.010 70 Y HN 0.108 nan 8.280 nan 0.000 0.536 71 E N 0.738 120.961 120.200 0.038 0.000 2.527 71 E HA -0.092 4.258 4.350 0.001 0.000 0.204 71 E C 0.173 176.737 176.600 -0.060 0.000 1.132 71 E CA 0.197 56.594 56.400 -0.006 0.000 0.905 71 E CB -0.205 29.500 29.700 0.008 0.000 0.875 71 E HN 0.575 nan 8.360 nan 0.000 0.548 72 E N 0.000 120.117 120.200 -0.138 0.000 2.725 72 E HA 0.000 4.350 4.350 0.001 0.000 0.291 72 E CA 0.000 56.302 56.400 -0.163 0.000 0.976 72 E CB 0.000 29.532 29.700 -0.280 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440