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_J 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 0.000 177.394 177.300 0.157 0.000 1.155 2 P CA 0.000 63.152 63.100 0.086 0.000 0.800 2 P CB 0.000 31.727 31.700 0.045 0.000 0.726 3 F N 4.389 124.340 119.950 0.000 0.000 2.375 3 F HA 0.598 5.125 4.527 -0.000 0.000 0.361 3 F C -0.963 174.835 175.800 -0.002 0.000 1.117 3 F CA -1.578 56.421 58.000 -0.001 0.000 1.037 3 F CB 0.656 39.657 39.000 0.002 0.000 1.192 3 F HN 0.188 nan 8.300 nan 0.000 0.452 4 I N 5.337 125.757 120.570 -0.250 0.000 2.378 4 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 4 I C -0.555 175.272 176.117 -0.485 0.000 0.992 4 I CA -0.649 60.439 61.300 -0.353 0.000 1.154 4 I CB 1.858 39.774 38.000 -0.140 0.000 1.315 4 I HN 0.552 nan 8.210 nan 0.000 0.448 5 E N 5.500 125.384 120.200 -0.527 0.000 2.176 5 E HA 0.465 4.814 4.350 -0.000 0.000 0.267 5 E C -1.616 174.772 176.600 -0.354 0.000 0.893 5 E CA -0.597 55.529 56.400 -0.456 0.000 0.761 5 E CB 1.480 30.886 29.700 -0.490 0.000 1.133 5 E HN 0.631 nan 8.360 nan 0.000 0.409 6 C N 4.785 123.886 119.300 -0.332 0.000 2.281 6 C HA 0.406 4.866 4.460 -0.000 0.000 0.323 6 C C -0.538 174.279 174.990 -0.289 0.000 1.270 6 C CA -0.882 57.993 59.018 -0.237 0.000 1.559 6 C CB -0.112 27.557 27.740 -0.118 0.000 2.239 6 C HN 0.669 nan 8.230 nan 0.000 0.488 7 H N 4.451 123.556 119.070 0.059 0.000 2.597 7 H HA 0.559 5.115 4.556 -0.000 0.000 0.303 7 H C 0.027 175.434 175.328 0.132 0.000 1.057 7 H CA 0.192 56.341 56.048 0.168 0.000 1.261 7 H CB 0.971 30.789 29.762 0.093 0.000 1.397 7 H HN 0.750 nan 8.280 nan 0.000 0.461 8 I N -0.671 120.033 120.570 0.223 0.000 3.108 8 I HA 0.806 4.976 4.170 -0.000 0.000 0.312 8 I C -0.160 176.041 176.117 0.140 0.000 1.095 8 I CA -1.467 59.913 61.300 0.133 0.000 1.000 8 I CB 1.921 39.955 38.000 0.058 0.000 1.229 8 I HN 0.374 nan 8.210 nan 0.000 0.454 9 A N 1.583 124.456 122.820 0.089 0.000 2.332 9 A HA 0.486 4.806 4.320 -0.000 0.000 0.258 9 A C 0.266 177.876 177.584 0.043 0.000 1.087 9 A CA -0.097 51.984 52.037 0.073 0.000 0.802 9 A CB 0.524 19.554 19.000 0.050 0.000 1.042 9 A HN 0.829 nan 8.150 nan 0.000 0.489 10 T N -0.690 113.883 114.554 0.032 0.000 2.899 10 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 10 T C 1.109 175.816 174.700 0.011 0.000 1.033 10 T CA 1.080 63.188 62.100 0.012 0.000 1.084 10 T CB 0.625 69.497 68.868 0.005 0.000 0.979 10 T HN 2.063 nan 8.240 nan 0.000 0.532 11 G N 0.350 109.153 108.800 0.005 0.000 2.613 11 G HA2 0.180 4.140 3.960 -0.000 0.000 0.199 11 G HA3 0.180 4.140 3.960 -0.000 0.000 0.199 11 G C 0.084 174.986 174.900 0.003 0.000 0.991 11 G CA -0.040 45.063 45.100 0.005 0.000 0.756 11 G HN 1.209 nan 8.290 nan 0.000 0.515 12 L N 1.813 123.037 121.223 0.001 0.000 2.395 12 L HA 0.897 5.237 4.340 -0.000 0.000 0.269 12 L C 1.222 178.090 176.870 -0.002 0.000 1.133 12 L CA 0.091 54.931 54.840 -0.000 0.000 0.812 12 L CB 0.634 42.693 42.059 -0.001 0.000 1.125 12 L HN 1.332 nan 8.230 nan 0.000 0.452 13 S N 1.099 116.798 115.700 -0.002 0.000 2.608 13 S HA 0.329 4.798 4.470 -0.000 0.000 0.261 13 S C 1.204 175.802 174.600 -0.003 0.000 1.314 13 S CA 0.189 58.388 58.200 -0.002 0.000 0.992 13 S CB 0.964 64.163 63.200 -0.001 0.000 0.935 13 S HN 1.001 nan 8.310 nan 0.000 0.564 14 V N 1.506 121.418 119.914 -0.003 0.000 2.594 14 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 14 V C 2.735 178.827 176.094 -0.003 0.000 1.069 14 V CA 2.213 64.511 62.300 -0.004 0.000 1.082 14 V CB -1.789 30.032 31.823 -0.003 0.000 0.680 14 V HN 0.981 nan 8.190 nan 0.000 0.469 15 A N 0.379 123.198 122.820 -0.003 0.000 1.840 15 A HA -0.145 4.174 4.320 -0.000 0.000 0.214 15 A C 2.576 180.159 177.584 -0.002 0.000 1.198 15 A CA 2.297 54.333 52.037 -0.002 0.000 0.608 15 A CB -0.882 18.117 19.000 -0.001 0.000 0.839 15 A HN 0.444 nan 8.150 nan 0.000 0.443 16 R N 0.381 120.880 120.500 -0.002 0.000 2.133 16 R HA -0.250 4.090 4.340 -0.000 0.000 0.245 16 R C 2.169 178.467 176.300 -0.003 0.000 1.137 16 R CA 2.454 58.552 56.100 -0.002 0.000 0.947 16 R CB -1.538 28.761 30.300 -0.002 0.000 0.865 16 R HN 0.736 nan 8.270 nan 0.000 0.437 17 K N -0.062 120.335 120.400 -0.005 0.000 2.032 17 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 17 K C 2.498 179.095 176.600 -0.006 0.000 1.048 17 K CA 1.482 57.765 56.287 -0.007 0.000 0.927 17 K CB -0.090 32.404 32.500 -0.009 0.000 0.712 17 K HN 0.453 nan 8.250 nan 0.000 0.441 18 Q N 0.796 120.594 119.800 -0.004 0.000 2.112 18 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 18 Q C 2.204 178.203 176.000 -0.002 0.000 0.987 18 Q CA 1.669 57.471 55.803 -0.003 0.000 0.858 18 Q CB -0.246 28.491 28.738 -0.002 0.000 0.905 18 Q HN 0.299 nan 8.270 nan 0.000 0.420 19 Q N 0.606 120.404 119.800 -0.002 0.000 2.079 19 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 19 Q C 1.956 177.954 176.000 -0.003 0.000 0.974 19 Q CA 0.875 56.676 55.803 -0.002 0.000 0.840 19 Q CB -0.459 28.278 28.738 -0.002 0.000 0.898 19 Q HN 0.318 nan 8.270 nan 0.000 0.430 20 L N -0.190 121.030 121.223 -0.005 0.000 2.042 20 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 20 L C 1.721 178.586 176.870 -0.008 0.000 1.076 20 L CA 1.689 56.525 54.840 -0.007 0.000 0.749 20 L CB -0.626 41.427 42.059 -0.009 0.000 0.893 20 L HN 0.266 nan 8.230 nan 0.000 0.432 21 I N -0.449 120.116 120.570 -0.007 0.000 2.394 21 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 21 I C 2.699 178.815 176.117 -0.001 0.000 1.136 21 I CA 1.165 62.462 61.300 -0.005 0.000 1.425 21 I CB -1.373 36.627 38.000 -0.001 0.000 1.079 21 I HN 0.363 nan 8.210 nan 0.000 0.425 22 R N 1.010 121.509 120.500 -0.001 0.000 2.092 22 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 22 R C 1.865 178.165 176.300 -0.000 0.000 1.119 22 R CA 1.378 57.478 56.100 0.001 0.000 0.970 22 R CB 0.001 30.301 30.300 0.000 0.000 0.864 22 R HN 0.275 nan 8.270 nan 0.000 0.440 23 D N -0.396 120.002 120.400 -0.002 0.000 2.123 23 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 23 D C 1.947 178.245 176.300 -0.004 0.000 0.976 23 D CA 1.629 55.627 54.000 -0.003 0.000 0.831 23 D CB -0.275 40.523 40.800 -0.004 0.000 0.974 23 D HN 0.250 nan 8.370 nan 0.000 0.469 24 V N -0.238 119.672 119.914 -0.007 0.000 2.343 24 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 24 V C 2.312 178.404 176.094 -0.004 0.000 1.051 24 V CA 1.022 63.317 62.300 -0.009 0.000 1.036 24 V CB -0.661 31.151 31.823 -0.017 0.000 0.654 24 V HN 0.039 nan 8.190 nan 0.000 0.451 25 I N 1.137 121.707 120.570 0.001 0.000 2.163 25 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 25 I C 2.646 178.766 176.117 0.005 0.000 1.085 25 I CA 2.615 63.918 61.300 0.006 0.000 1.347 25 I CB -1.296 36.709 38.000 0.008 0.000 1.044 25 I HN 0.546 nan 8.210 nan 0.000 0.408 26 D N 0.849 121.251 120.400 0.003 0.000 2.078 26 D HA -0.167 4.472 4.640 -0.000 0.000 0.193 26 D C 2.335 178.636 176.300 0.001 0.000 0.990 26 D CA 1.593 55.594 54.000 0.002 0.000 0.827 26 D CB -0.004 40.797 40.800 0.001 0.000 0.975 26 D HN 0.121 nan 8.370 nan 0.000 0.451 27 V N 0.795 120.709 119.914 -0.001 0.000 2.324 27 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 27 V C 2.382 178.476 176.094 -0.001 0.000 1.060 27 V CA 2.714 65.013 62.300 -0.001 0.000 1.042 27 V CB -0.742 31.079 31.823 -0.004 0.000 0.650 27 V HN 0.306 nan 8.190 nan 0.000 0.450 28 T N 0.799 115.353 114.554 -0.000 0.000 2.674 28 T HA -0.207 4.143 4.350 -0.000 0.000 0.265 28 T C 1.887 176.590 174.700 0.005 0.000 1.039 28 T CA 1.867 63.968 62.100 0.002 0.000 1.150 28 T CB -0.578 68.293 68.868 0.004 0.000 0.864 28 T HN 0.706 nan 8.240 nan 0.000 0.427 29 N N 1.444 120.148 118.700 0.006 0.000 2.043 29 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 29 N C 2.218 177.731 175.510 0.005 0.000 1.037 29 N CA 2.335 55.389 53.050 0.006 0.000 0.851 29 N CB -0.308 38.183 38.487 0.006 0.000 1.027 29 N HN 0.450 nan 8.380 nan 0.000 0.422 30 K N 0.756 121.158 120.400 0.003 0.000 2.063 30 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 30 K C 2.364 178.965 176.600 0.002 0.000 1.048 30 K CA 2.088 58.376 56.287 0.002 0.000 0.928 30 K CB -1.250 31.251 32.500 0.001 0.000 0.713 30 K HN 0.695 nan 8.250 nan 0.000 0.442 31 S N -0.491 115.210 115.700 0.002 0.000 2.439 31 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 31 S C 1.858 176.460 174.600 0.003 0.000 1.029 31 S CA 0.866 59.067 58.200 0.001 0.000 0.946 31 S CB 0.184 63.384 63.200 0.000 0.000 0.797 31 S HN 0.341 nan 8.310 nan 0.000 0.504 32 I N 1.250 121.823 120.570 0.004 0.000 3.526 32 I HA 0.295 4.465 4.170 -0.000 0.000 0.294 32 I C 2.044 178.164 176.117 0.006 0.000 1.229 32 I CA 1.139 62.443 61.300 0.006 0.000 1.408 32 I CB -1.178 36.827 38.000 0.007 0.000 1.127 32 I HN 0.552 nan 8.210 nan 0.000 0.439 33 G N 1.076 109.879 108.800 0.006 0.000 2.157 33 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 33 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 33 G C 0.404 175.309 174.900 0.008 0.000 0.979 33 G CA 0.357 45.461 45.100 0.006 0.000 0.650 33 G HN 0.338 nan 8.290 nan 0.000 0.529 34 S N 1.088 116.794 115.700 0.010 0.000 2.531 34 S HA 0.394 4.864 4.470 -0.000 0.000 0.279 34 S C 0.236 174.843 174.600 0.011 0.000 1.305 34 S CA -0.102 58.105 58.200 0.012 0.000 1.058 34 S CB 1.478 64.688 63.200 0.016 0.000 0.899 34 S HN 0.461 nan 8.310 nan 0.000 0.493 35 D N 3.633 124.040 120.400 0.011 0.000 2.389 35 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 35 D C -1.251 175.056 176.300 0.012 0.000 1.128 35 D CA -1.929 52.077 54.000 0.009 0.000 0.884 35 D CB 1.085 41.889 40.800 0.008 0.000 1.194 35 D HN 0.161 nan 8.370 nan 0.000 0.441 36 P HA -0.171 nan 4.420 nan 0.000 0.222 36 P C 0.904 178.212 177.300 0.014 0.000 1.142 36 P CA 1.353 64.461 63.100 0.013 0.000 0.788 36 P CB -0.064 31.642 31.700 0.010 0.000 0.767 37 K N 0.868 121.274 120.400 0.011 0.000 2.365 37 K HA -0.023 4.297 4.320 -0.000 0.000 0.199 37 K C 1.776 178.382 176.600 0.010 0.000 1.045 37 K CA 1.322 57.614 56.287 0.009 0.000 0.962 37 K CB -1.097 31.407 32.500 0.005 0.000 0.759 37 K HN 0.542 nan 8.250 nan 0.000 0.469 38 I N -3.551 117.029 120.570 0.015 0.000 3.856 38 I HA 0.465 4.635 4.170 -0.000 0.000 0.330 38 I C -0.207 175.930 176.117 0.034 0.000 1.546 38 I CA -0.554 60.757 61.300 0.019 0.000 1.132 38 I CB 0.457 38.467 38.000 0.017 0.000 1.157 38 I HN -0.059 nan 8.210 nan 0.000 0.440 39 I N 2.518 123.110 120.570 0.036 0.000 2.354 39 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 39 I C -0.697 175.461 176.117 0.068 0.000 0.989 39 I CA -0.341 60.991 61.300 0.053 0.000 1.188 39 I CB 1.347 39.370 38.000 0.037 0.000 1.342 39 I HN 0.230 nan 8.210 nan 0.000 0.457 40 N N 5.883 124.656 118.700 0.121 0.000 2.296 40 N HA 0.539 5.279 4.740 -0.000 0.000 0.294 40 N C -1.182 174.469 175.510 0.236 0.000 1.033 40 N CA -0.401 52.745 53.050 0.160 0.000 0.839 40 N CB 3.093 41.668 38.487 0.146 0.000 1.395 40 N HN 0.141 nan 8.380 nan 0.000 0.479 41 V N 2.151 122.163 119.914 0.163 0.000 2.656 41 V HA 0.506 4.626 4.120 -0.000 0.000 0.307 41 V C -0.238 175.930 176.094 0.123 0.000 1.051 41 V CA -0.788 61.578 62.300 0.109 0.000 0.893 41 V CB 2.604 34.447 31.823 0.034 0.000 0.999 41 V HN 0.480 nan 8.190 nan 0.000 0.426 42 L N 4.979 126.248 121.223 0.077 0.000 2.349 42 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 42 L C -1.555 175.281 176.870 -0.056 0.000 0.996 42 L CA -0.795 54.086 54.840 0.068 0.000 0.825 42 L CB 1.738 43.907 42.059 0.183 0.000 1.243 42 L HN 0.579 nan 8.230 nan 0.000 0.412 43 L N 6.256 127.452 121.223 -0.044 0.000 2.298 43 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 43 L C -1.026 175.795 176.870 -0.081 0.000 1.013 43 L CA -0.239 54.556 54.840 -0.075 0.000 0.824 43 L CB 1.707 43.740 42.059 -0.044 0.000 1.221 43 L HN 0.353 nan 8.230 nan 0.000 0.418 44 V N 5.341 125.182 119.914 -0.122 0.000 2.577 44 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 44 V C -0.470 175.515 176.094 -0.182 0.000 1.042 44 V CA -0.327 61.894 62.300 -0.132 0.000 0.872 44 V CB 1.881 33.657 31.823 -0.078 0.000 0.998 44 V HN 0.879 nan 8.190 nan 0.000 0.423 45 E N 5.914 125.969 120.200 -0.242 0.000 2.277 45 E HA 0.578 4.928 4.350 -0.000 0.000 0.274 45 E C -1.054 175.273 176.600 -0.455 0.000 1.022 45 E CA -0.585 55.691 56.400 -0.207 0.000 0.853 45 E CB 1.091 30.736 29.700 -0.092 0.000 1.086 45 E HN 0.793 nan 8.360 nan 0.000 0.397 46 H N -0.491 118.609 119.070 0.050 0.000 2.980 46 H HA 0.420 4.976 4.556 -0.000 0.000 0.367 46 H C -0.858 174.485 175.328 0.024 0.000 1.206 46 H CA -0.965 55.107 56.048 0.039 0.000 1.126 46 H CB 1.714 31.502 29.762 0.043 0.000 1.838 46 H HN 0.607 nan 8.280 nan 0.000 0.552 47 A N 1.214 124.119 122.820 0.141 0.000 2.388 47 A HA 0.107 4.427 4.320 -0.000 0.000 0.257 47 A C 1.324 178.952 177.584 0.073 0.000 1.095 47 A CA -0.406 51.678 52.037 0.079 0.000 0.791 47 A CB 0.436 19.468 19.000 0.053 0.000 1.029 47 A HN 0.756 nan 8.150 nan 0.000 0.489 48 E N 1.864 122.094 120.200 0.049 0.000 2.136 48 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 48 E C 2.197 178.809 176.600 0.019 0.000 1.019 48 E CA 1.846 58.266 56.400 0.033 0.000 0.819 48 E CB -0.598 29.116 29.700 0.022 0.000 0.739 48 E HN 0.829 nan 8.360 nan 0.000 0.458 49 A N 1.607 124.438 122.820 0.018 0.000 2.076 49 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 49 A C 1.720 179.304 177.584 0.000 0.000 1.160 49 A CA 1.288 53.330 52.037 0.008 0.000 0.653 49 A CB -0.315 18.691 19.000 0.010 0.000 0.801 49 A HN 0.128 nan 8.150 nan 0.000 0.455 50 N N -0.725 117.979 118.700 0.007 0.000 2.398 50 N HA 0.126 4.866 4.740 -0.000 0.000 0.188 50 N C -0.092 175.376 175.510 -0.070 0.000 1.122 50 N CA 0.461 53.502 53.050 -0.016 0.000 0.866 50 N CB 0.059 38.558 38.487 0.019 0.000 0.970 50 N HN 0.532 nan 8.380 nan 0.000 0.462 51 M N -0.293 119.273 119.600 -0.057 0.000 2.243 51 M HA 0.242 4.722 4.480 -0.000 0.000 0.324 51 M C -0.370 175.897 176.300 -0.055 0.000 1.031 51 M CA -0.380 54.868 55.300 -0.086 0.000 0.949 51 M CB 2.378 34.936 32.600 -0.070 0.000 1.615 51 M HN -0.285 nan 8.290 nan 0.000 0.430 52 S N 3.912 119.574 115.700 -0.063 0.000 2.718 52 S HA 0.609 5.079 4.470 -0.000 0.000 0.294 52 S C -1.050 173.525 174.600 -0.041 0.000 1.157 52 S CA -0.611 57.563 58.200 -0.043 0.000 1.121 52 S CB 0.251 63.427 63.200 -0.040 0.000 1.015 52 S HN 0.531 nan 8.310 nan 0.000 0.479 53 I N 3.591 124.143 120.570 -0.030 0.000 2.353 53 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 53 I C 0.936 177.042 176.117 -0.020 0.000 0.992 53 I CA 0.360 61.645 61.300 -0.026 0.000 1.268 53 I CB 1.460 39.449 38.000 -0.018 0.000 1.387 53 I HN 0.750 nan 8.210 nan 0.000 0.478 54 S N 4.549 120.238 115.700 -0.019 0.000 3.614 54 S HA -0.187 4.283 4.470 -0.000 0.000 0.360 54 S C 1.365 175.956 174.600 -0.015 0.000 1.023 54 S CA 0.840 59.031 58.200 -0.015 0.000 1.114 54 S CB -1.680 61.513 63.200 -0.011 0.000 0.907 54 S HN 1.493 nan 8.310 nan 0.000 0.470 55 G N -0.449 108.340 108.800 -0.018 0.000 2.228 55 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.270 55 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.270 55 G C 0.284 175.176 174.900 -0.015 0.000 0.976 55 G CA 1.094 46.184 45.100 -0.017 0.000 0.636 55 G HN 0.748 nan 8.290 nan 0.000 0.542 56 R N 0.000 120.492 120.500 -0.014 0.000 2.786 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 56 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 56 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 56 R HN 0.000 nan 8.270 nan 0.000 0.535