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 1s0y_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.404 177.300 0.173 0.000 1.155 2 P CA 0.000 63.156 63.100 0.093 0.000 0.800 2 P CB 0.000 31.732 31.700 0.054 0.000 0.726 3 F N 3.781 123.729 119.950 -0.004 0.000 2.434 3 F HA 0.503 5.031 4.527 0.002 0.000 0.367 3 F C -1.246 174.547 175.800 -0.010 0.000 1.093 3 F CA -1.781 56.214 58.000 -0.007 0.000 1.085 3 F CB 0.399 39.396 39.000 -0.004 0.000 1.322 3 F HN 0.106 nan 8.300 nan 0.000 0.452 4 I N 4.415 124.948 120.570 -0.061 0.000 2.325 4 I HA 0.273 4.444 4.170 0.002 0.000 0.291 4 I C -0.056 175.856 176.117 -0.342 0.000 1.019 4 I CA -0.147 61.020 61.300 -0.221 0.000 1.302 4 I CB 1.278 39.231 38.000 -0.080 0.000 1.401 4 I HN 0.538 nan 8.210 nan 0.000 0.485 5 E N 5.980 125.897 120.200 -0.471 0.000 2.145 5 E HA 0.466 4.818 4.350 0.002 0.000 0.270 5 E C -1.559 174.835 176.600 -0.344 0.000 0.906 5 E CA -0.606 55.536 56.400 -0.431 0.000 0.761 5 E CB 1.020 30.401 29.700 -0.531 0.000 1.116 5 E HN 0.669 nan 8.360 nan 0.000 0.408 6 C N 5.183 124.305 119.300 -0.295 0.000 2.264 6 C HA 0.392 4.853 4.460 0.002 0.000 0.324 6 C C -0.436 174.407 174.990 -0.246 0.000 1.267 6 C CA -0.873 58.021 59.018 -0.208 0.000 1.618 6 C CB -0.301 27.378 27.740 -0.102 0.000 2.278 6 C HN 0.679 nan 8.230 nan 0.000 0.499 7 H N 4.368 123.463 119.070 0.043 0.000 2.641 7 H HA 0.526 5.083 4.556 0.002 0.000 0.295 7 H C 0.071 175.466 175.328 0.112 0.000 1.070 7 H CA 0.202 56.330 56.048 0.133 0.000 1.257 7 H CB 0.873 30.754 29.762 0.198 0.000 1.393 7 H HN 0.746 nan 8.280 nan 0.000 0.464 8 I N -0.625 120.045 120.570 0.167 0.000 3.108 8 I HA 0.785 4.956 4.170 0.002 0.000 0.312 8 I C -0.032 176.145 176.117 0.100 0.000 1.095 8 I CA -1.502 59.860 61.300 0.104 0.000 1.000 8 I CB 1.833 39.855 38.000 0.036 0.000 1.229 8 I HN 0.355 nan 8.210 nan 0.000 0.454 9 A N 1.771 124.635 122.820 0.073 0.000 2.407 9 A HA 0.432 4.753 4.320 0.002 0.000 0.248 9 A C 0.363 177.965 177.584 0.030 0.000 1.082 9 A CA -0.006 52.069 52.037 0.063 0.000 0.785 9 A CB 0.316 19.344 19.000 0.047 0.000 1.020 9 A HN 0.840 nan 8.150 nan 0.000 0.489 10 T N 0.032 114.600 114.554 0.024 0.000 2.900 10 T HA 0.473 4.824 4.350 0.002 0.000 0.307 10 T C 1.294 175.998 174.700 0.007 0.000 1.065 10 T CA 1.303 63.405 62.100 0.003 0.000 1.105 10 T CB 0.491 69.361 68.868 0.003 0.000 0.979 10 T HN 2.103 nan 8.240 nan 0.000 0.544 11 G N 2.514 111.314 108.800 0.001 0.000 2.624 11 G HA2 -0.081 3.881 3.960 0.002 0.000 0.190 11 G HA3 -0.081 3.881 3.960 0.002 0.000 0.190 11 G C -0.323 174.577 174.900 0.000 0.000 1.008 11 G CA -0.325 44.777 45.100 0.002 0.000 0.731 11 G HN 0.755 nan 8.290 nan 0.000 0.478 12 L N 2.758 123.980 121.223 -0.002 0.000 2.452 12 L HA 0.585 4.927 4.340 0.002 0.000 0.267 12 L C 1.493 178.360 176.870 -0.005 0.000 1.188 12 L CA 0.541 55.379 54.840 -0.003 0.000 0.821 12 L CB 1.298 43.355 42.059 -0.004 0.000 1.102 12 L HN 0.509 nan 8.230 nan 0.000 0.470 13 S N 1.318 117.016 115.700 -0.004 0.000 2.603 13 S HA 0.156 4.628 4.470 0.002 0.000 0.268 13 S C 1.120 175.717 174.600 -0.005 0.000 1.317 13 S CA -0.142 58.055 58.200 -0.004 0.000 1.012 13 S CB 1.114 64.313 63.200 -0.002 0.000 0.926 13 S HN 0.535 nan 8.310 nan 0.000 0.539 14 V N 2.348 122.259 119.914 -0.005 0.000 2.407 14 V HA -0.089 4.032 4.120 0.002 0.000 0.248 14 V C 2.595 178.686 176.094 -0.005 0.000 1.055 14 V CA 2.604 64.900 62.300 -0.006 0.000 1.049 14 V CB -1.473 30.347 31.823 -0.005 0.000 0.662 14 V HN 1.059 nan 8.190 nan 0.000 0.455 15 A N 0.091 122.909 122.820 -0.004 0.000 1.883 15 A HA -0.209 4.112 4.320 0.002 0.000 0.217 15 A C 2.361 179.943 177.584 -0.003 0.000 1.186 15 A CA 1.811 53.846 52.037 -0.003 0.000 0.624 15 A CB -0.697 18.302 19.000 -0.002 0.000 0.822 15 A HN 0.482 nan 8.150 nan 0.000 0.444 16 R N -0.027 120.471 120.500 -0.003 0.000 2.096 16 R HA -0.057 4.284 4.340 0.002 0.000 0.235 16 R C 1.943 178.240 176.300 -0.005 0.000 1.127 16 R CA 1.685 57.783 56.100 -0.003 0.000 0.968 16 R CB -0.469 29.830 30.300 -0.003 0.000 0.861 16 R HN 0.622 nan 8.270 nan 0.000 0.440 17 K N 0.053 120.449 120.400 -0.006 0.000 2.148 17 K HA -0.086 4.236 4.320 0.002 0.000 0.204 17 K C 2.104 178.699 176.600 -0.007 0.000 1.050 17 K CA 0.924 57.205 56.287 -0.009 0.000 0.942 17 K CB 0.059 32.552 32.500 -0.012 0.000 0.724 17 K HN 0.087 nan 8.250 nan 0.000 0.446 18 Q N 0.388 120.185 119.800 -0.005 0.000 2.167 18 Q HA -0.187 4.155 4.340 0.002 0.000 0.202 18 Q C 2.115 178.113 176.000 -0.003 0.000 0.970 18 Q CA 1.326 57.126 55.803 -0.004 0.000 0.855 18 Q CB -0.001 28.735 28.738 -0.003 0.000 0.911 18 Q HN 0.273 nan 8.270 nan 0.000 0.438 19 Q N 0.851 120.649 119.800 -0.003 0.000 2.083 19 Q HA -0.099 4.243 4.340 0.002 0.000 0.198 19 Q C 1.898 177.896 176.000 -0.002 0.000 0.969 19 Q CA 0.797 56.599 55.803 -0.002 0.000 0.838 19 Q CB -0.348 28.389 28.738 -0.002 0.000 0.900 19 Q HN 0.288 nan 8.270 nan 0.000 0.436 20 L N -0.219 121.002 121.223 -0.004 0.000 2.131 20 L HA -0.107 4.234 4.340 0.002 0.000 0.210 20 L C 1.724 178.591 176.870 -0.005 0.000 1.092 20 L CA 1.479 56.316 54.840 -0.005 0.000 0.759 20 L CB -0.535 41.519 42.059 -0.008 0.000 0.903 20 L HN 0.263 nan 8.230 nan 0.000 0.435 21 I N -0.148 120.420 120.570 -0.004 0.000 2.163 21 I HA -0.250 3.922 4.170 0.002 0.000 0.240 21 I C 2.707 178.825 176.117 0.002 0.000 1.081 21 I CA 1.497 62.796 61.300 -0.001 0.000 1.353 21 I CB -1.250 36.751 38.000 0.001 0.000 1.054 21 I HN 0.408 nan 8.210 nan 0.000 0.407 22 R N 1.005 121.505 120.500 0.001 0.000 2.091 22 R HA -0.209 4.132 4.340 0.002 0.000 0.238 22 R C 1.877 178.178 176.300 0.002 0.000 1.136 22 R CA 1.986 58.088 56.100 0.002 0.000 0.959 22 R CB -0.127 30.174 30.300 0.001 0.000 0.856 22 R HN 0.314 nan 8.270 nan 0.000 0.437 23 D N -0.247 120.153 120.400 0.000 0.000 2.149 23 D HA -0.133 4.508 4.640 0.002 0.000 0.198 23 D C 1.911 178.210 176.300 -0.000 0.000 0.990 23 D CA 1.229 55.228 54.000 -0.000 0.000 0.839 23 D CB -0.094 40.705 40.800 -0.002 0.000 0.948 23 D HN 0.142 nan 8.370 nan 0.000 0.460 24 V N 1.499 121.412 119.914 -0.001 0.000 2.358 24 V HA -0.191 3.931 4.120 0.002 0.000 0.246 24 V C 2.459 178.555 176.094 0.004 0.000 1.047 24 V CA 0.809 63.108 62.300 -0.001 0.000 1.035 24 V CB -0.177 31.643 31.823 -0.005 0.000 0.658 24 V HN 0.137 nan 8.190 nan 0.000 0.452 25 I N 0.792 121.367 120.570 0.007 0.000 2.099 25 I HA -0.274 3.898 4.170 0.002 0.000 0.239 25 I C 2.441 178.562 176.117 0.008 0.000 1.066 25 I CA 2.429 63.735 61.300 0.011 0.000 1.324 25 I CB -1.422 36.584 38.000 0.010 0.000 1.037 25 I HN 0.455 nan 8.210 nan 0.000 0.401 26 D N 1.190 121.593 120.400 0.005 0.000 2.160 26 D HA -0.205 4.436 4.640 0.002 0.000 0.189 26 D C 2.096 178.398 176.300 0.004 0.000 1.003 26 D CA 2.719 56.721 54.000 0.004 0.000 0.846 26 D CB -0.048 40.754 40.800 0.003 0.000 0.949 26 D HN 0.215 nan 8.370 nan 0.000 0.446 27 V N -2.150 117.765 119.914 0.002 0.000 2.759 27 V HA -0.081 4.040 4.120 0.002 0.000 0.256 27 V C 2.080 178.176 176.094 0.003 0.000 1.080 27 V CA 2.042 64.343 62.300 0.002 0.000 1.101 27 V CB -0.932 30.891 31.823 0.000 0.000 0.698 27 V HN 0.185 nan 8.190 nan 0.000 0.477 28 T N 1.526 116.082 114.554 0.004 0.000 2.857 28 T HA -0.107 4.245 4.350 0.002 0.000 0.266 28 T C 1.797 176.502 174.700 0.008 0.000 1.048 28 T CA 2.053 64.157 62.100 0.006 0.000 1.139 28 T CB -0.505 68.369 68.868 0.010 0.000 0.874 28 T HN 0.739 nan 8.240 nan 0.000 0.455 29 N N 0.745 119.450 118.700 0.008 0.000 2.244 29 N HA -0.052 4.689 4.740 0.002 0.000 0.183 29 N C 1.710 177.223 175.510 0.005 0.000 1.016 29 N CA 1.093 54.147 53.050 0.007 0.000 0.866 29 N CB 0.048 38.539 38.487 0.007 0.000 0.980 29 N HN 0.264 nan 8.380 nan 0.000 0.430 30 K N -0.628 119.775 120.400 0.004 0.000 2.137 30 K HA 0.058 4.379 4.320 0.002 0.000 0.202 30 K C 2.046 178.648 176.600 0.003 0.000 1.052 30 K CA 1.215 57.504 56.287 0.003 0.000 0.961 30 K CB 0.106 32.608 32.500 0.003 0.000 0.741 30 K HN 0.273 nan 8.250 nan 0.000 0.452 31 S N 0.153 115.855 115.700 0.003 0.000 2.458 31 S HA 0.076 4.547 4.470 0.002 0.000 0.223 31 S C 1.819 176.421 174.600 0.003 0.000 1.019 31 S CA 0.475 58.676 58.200 0.003 0.000 0.937 31 S CB -0.001 63.200 63.200 0.002 0.000 0.788 31 S HN 0.147 nan 8.310 nan 0.000 0.511 32 I N 0.622 121.194 120.570 0.005 0.000 3.939 32 I HA 0.290 4.461 4.170 0.002 0.000 0.313 32 I C 1.704 177.824 176.117 0.007 0.000 1.274 32 I CA 0.521 61.825 61.300 0.006 0.000 1.301 32 I CB 0.448 38.453 38.000 0.008 0.000 1.105 32 I HN 0.523 nan 8.210 nan 0.000 0.427 33 G N 1.191 109.995 108.800 0.006 0.000 2.143 33 G HA2 -0.242 3.720 3.960 0.002 0.000 0.249 33 G HA3 -0.242 3.720 3.960 0.002 0.000 0.249 33 G C 0.252 175.157 174.900 0.007 0.000 0.981 33 G CA 0.239 45.342 45.100 0.006 0.000 0.665 33 G HN 0.310 nan 8.290 nan 0.000 0.528 34 S N 0.922 116.627 115.700 0.009 0.000 2.531 34 S HA 0.367 4.839 4.470 0.002 0.000 0.279 34 S C 0.265 174.871 174.600 0.010 0.000 1.305 34 S CA -0.297 57.910 58.200 0.011 0.000 1.058 34 S CB 1.482 64.692 63.200 0.016 0.000 0.899 34 S HN 0.414 nan 8.310 nan 0.000 0.493 35 D N 3.758 124.164 120.400 0.009 0.000 2.425 35 D HA 0.042 4.684 4.640 0.002 0.000 0.247 35 D C -1.163 175.142 176.300 0.009 0.000 1.147 35 D CA -1.728 52.276 54.000 0.007 0.000 0.879 35 D CB 1.098 41.901 40.800 0.005 0.000 1.179 35 D HN 0.175 nan 8.370 nan 0.000 0.456 36 P HA -0.207 nan 4.420 nan 0.000 0.217 36 P C 0.849 178.155 177.300 0.009 0.000 1.148 36 P CA 1.285 64.391 63.100 0.010 0.000 0.834 36 P CB 0.226 31.930 31.700 0.007 0.000 0.783 37 K N -0.094 120.309 120.400 0.005 0.000 2.360 37 K HA -0.096 4.225 4.320 0.002 0.000 0.201 37 K C 1.877 178.479 176.600 0.003 0.000 1.046 37 K CA 1.170 57.459 56.287 0.002 0.000 0.940 37 K CB -0.471 32.029 32.500 0.001 0.000 0.748 37 K HN 0.402 nan 8.250 nan 0.000 0.465 38 I N -2.229 118.346 120.570 0.008 0.000 4.009 38 I HA 0.223 4.394 4.170 0.002 0.000 0.331 38 I C -0.390 175.741 176.117 0.023 0.000 1.462 38 I CA -0.516 60.790 61.300 0.011 0.000 1.117 38 I CB 0.498 38.505 38.000 0.011 0.000 1.091 38 I HN -0.219 nan 8.210 nan 0.000 0.410 39 I N 2.586 123.171 120.570 0.026 0.000 2.359 39 I HA 0.437 4.609 4.170 0.002 0.000 0.294 39 I C -0.631 175.517 176.117 0.053 0.000 0.987 39 I CA -0.168 61.159 61.300 0.044 0.000 1.225 39 I CB 1.190 39.211 38.000 0.035 0.000 1.366 39 I HN 0.241 nan 8.210 nan 0.000 0.466 40 N N 5.241 124.003 118.700 0.103 0.000 2.258 40 N HA 0.575 5.317 4.740 0.002 0.000 0.299 40 N C -1.062 174.588 175.510 0.233 0.000 1.047 40 N CA -0.359 52.765 53.050 0.123 0.000 0.814 40 N CB 3.287 41.803 38.487 0.049 0.000 1.413 40 N HN 0.214 nan 8.380 nan 0.000 0.478 41 V N 2.087 122.102 119.914 0.168 0.000 2.656 41 V HA 0.487 4.608 4.120 0.002 0.000 0.307 41 V C -0.390 175.794 176.094 0.151 0.000 1.051 41 V CA -0.762 61.624 62.300 0.143 0.000 0.893 41 V CB 2.696 34.552 31.823 0.055 0.000 0.999 41 V HN 0.478 nan 8.190 nan 0.000 0.426 42 L N 5.388 126.690 121.223 0.132 0.000 2.372 42 L HA 0.584 4.926 4.340 0.002 0.000 0.274 42 L C -1.212 175.637 176.870 -0.036 0.000 0.988 42 L CA -0.494 54.403 54.840 0.095 0.000 0.833 42 L CB 1.596 43.786 42.059 0.219 0.000 1.236 42 L HN 0.582 nan 8.230 nan 0.000 0.410 43 L N 5.694 126.895 121.223 -0.037 0.000 2.264 43 L HA 0.525 4.866 4.340 0.002 0.000 0.289 43 L C -0.750 176.065 176.870 -0.092 0.000 1.044 43 L CA -0.373 54.423 54.840 -0.073 0.000 0.807 43 L CB 1.854 43.886 42.059 -0.045 0.000 1.192 43 L HN 0.441 nan 8.230 nan 0.000 0.425 44 V N 5.291 125.118 119.914 -0.144 0.000 2.531 44 V HA 0.441 4.562 4.120 0.002 0.000 0.301 44 V C -0.561 175.359 176.094 -0.291 0.000 1.034 44 V CA -0.392 61.804 62.300 -0.172 0.000 0.865 44 V CB 2.128 33.893 31.823 -0.098 0.000 0.995 44 V HN 0.818 nan 8.190 nan 0.000 0.424 45 E N 5.986 125.987 120.200 -0.331 0.000 2.231 45 E HA 0.587 4.939 4.350 0.002 0.000 0.277 45 E C -1.169 175.131 176.600 -0.500 0.000 0.999 45 E CA -0.648 55.568 56.400 -0.306 0.000 0.827 45 E CB 1.222 30.845 29.700 -0.129 0.000 1.101 45 E HN 0.776 nan 8.360 nan 0.000 0.393 46 H N -0.185 118.914 119.070 0.048 0.000 2.928 46 H HA 0.421 4.977 4.556 0.000 0.000 0.371 46 H C -0.795 174.545 175.328 0.020 0.000 1.186 46 H CA -0.982 55.086 56.048 0.033 0.000 1.134 46 H CB 1.745 31.524 29.762 0.029 0.000 1.824 46 H HN 0.603 nan 8.280 nan 0.000 0.554 47 A N 1.459 124.367 122.820 0.146 0.000 2.409 47 A HA 0.098 4.420 4.320 0.002 0.000 0.262 47 A C 1.358 178.982 177.584 0.067 0.000 1.113 47 A CA -0.374 51.710 52.037 0.077 0.000 0.790 47 A CB 0.321 19.353 19.000 0.053 0.000 1.046 47 A HN 0.743 nan 8.150 nan 0.000 0.496 48 E N 2.143 122.372 120.200 0.048 0.000 2.164 48 E HA -0.325 4.026 4.350 0.002 0.000 0.206 48 E C 2.185 178.796 176.600 0.020 0.000 1.032 48 E CA 1.896 58.316 56.400 0.034 0.000 0.832 48 E CB -0.456 29.258 29.700 0.023 0.000 0.742 48 E HN 0.846 nan 8.360 nan 0.000 0.460 49 A N 1.315 124.145 122.820 0.017 0.000 2.019 49 A HA -0.160 4.162 4.320 0.002 0.000 0.219 49 A C 1.677 179.257 177.584 -0.006 0.000 1.164 49 A CA 1.247 53.287 52.037 0.005 0.000 0.644 49 A CB -0.261 18.743 19.000 0.007 0.000 0.805 49 A HN 0.116 nan 8.150 nan 0.000 0.449 50 N N -0.580 118.118 118.700 -0.004 0.000 2.383 50 N HA 0.168 4.909 4.740 0.002 0.000 0.192 50 N C -0.307 175.151 175.510 -0.086 0.000 1.141 50 N CA 0.444 53.470 53.050 -0.040 0.000 0.851 50 N CB 0.077 38.546 38.487 -0.030 0.000 0.976 50 N HN 0.524 nan 8.380 nan 0.000 0.465 51 M N -0.457 119.111 119.600 -0.053 0.000 2.259 51 M HA 0.258 4.740 4.480 0.002 0.000 0.304 51 M C -0.572 175.702 176.300 -0.043 0.000 1.019 51 M CA -0.470 54.790 55.300 -0.066 0.000 0.922 51 M CB 2.494 35.074 32.600 -0.033 0.000 1.600 51 M HN -0.265 nan 8.290 nan 0.000 0.433 52 S N 4.356 120.024 115.700 -0.053 0.000 2.659 52 S HA 0.658 5.130 4.470 0.002 0.000 0.312 52 S C -1.031 173.549 174.600 -0.033 0.000 1.114 52 S CA -0.720 57.458 58.200 -0.036 0.000 1.063 52 S CB 0.682 63.860 63.200 -0.037 0.000 0.996 52 S HN 0.598 nan 8.310 nan 0.000 0.478 53 I N 3.775 124.332 120.570 -0.021 0.000 2.377 53 I HA 0.382 4.553 4.170 0.002 0.000 0.293 53 I C 0.755 176.864 176.117 -0.013 0.000 0.987 53 I CA -0.201 61.090 61.300 -0.016 0.000 1.185 53 I CB 0.911 38.907 38.000 -0.007 0.000 1.341 53 I HN 0.862 nan 8.210 nan 0.000 0.455 54 S N 4.362 120.054 115.700 -0.013 0.000 3.641 54 S HA -0.201 4.270 4.470 0.002 0.000 0.346 54 S C 1.294 175.887 174.600 -0.012 0.000 1.074 54 S CA 0.928 59.121 58.200 -0.011 0.000 1.026 54 S CB -1.434 61.761 63.200 -0.008 0.000 0.908 54 S HN 1.404 nan 8.310 nan 0.000 0.479 55 G N -0.185 108.606 108.800 -0.015 0.000 2.175 55 G HA2 -0.366 3.596 3.960 0.002 0.000 0.265 55 G HA3 -0.366 3.596 3.960 0.002 0.000 0.265 55 G C 0.205 175.097 174.900 -0.013 0.000 0.979 55 G CA 0.904 45.995 45.100 -0.015 0.000 0.663 55 G HN 0.734 nan 8.290 nan 0.000 0.533 56 R N 0.000 120.493 120.500 -0.012 0.000 2.786 56 R HA 0.000 4.341 4.340 0.002 0.000 0.208 56 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 56 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 56 R HN 0.000 nan 8.270 nan 0.000 0.535