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 1sp4_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WPNcPTIKEI RDQGSCGSCW AFGAVEAISD RIcIHSNG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.854 176.870 -0.027 0.000 1.165 1 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 1 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 2 P HA 0.086 nan 4.420 nan 0.000 0.269 2 P C 0.251 177.569 177.300 0.029 0.000 1.215 2 P CA -0.238 62.874 63.100 0.020 0.000 0.780 2 P CB 1.373 33.109 31.700 0.060 0.000 0.898 3 E N 0.175 120.395 120.200 0.032 0.000 2.106 3 E HA -0.055 4.295 4.350 0.000 0.000 0.192 3 E C 0.116 176.748 176.600 0.053 0.000 0.984 3 E CA 0.749 57.169 56.400 0.032 0.000 0.806 3 E CB 0.241 29.955 29.700 0.024 0.000 0.750 3 E HN 0.444 nan 8.360 nan 0.000 0.458 4 S N -1.434 114.311 115.700 0.075 0.000 2.600 4 S HA 0.607 5.077 4.470 0.000 0.000 0.300 4 S C -1.377 173.347 174.600 0.207 0.000 1.087 4 S CA -0.655 57.608 58.200 0.104 0.000 0.965 4 S CB 1.500 64.737 63.200 0.061 0.000 1.089 4 S HN 0.245 nan 8.310 nan 0.000 0.496 5 F N 1.972 121.918 119.950 -0.006 0.000 2.651 5 F HA 0.324 4.851 4.527 -0.000 0.000 0.327 5 F C -2.050 173.755 175.800 0.008 0.000 1.133 5 F CA -0.520 57.474 58.000 -0.011 0.000 1.076 5 F CB 1.253 40.250 39.000 -0.006 0.000 1.315 5 F HN 0.481 nan 8.300 nan 0.000 0.499 6 D N 4.610 124.704 120.400 -0.510 0.000 2.505 6 D HA 0.486 5.126 4.640 0.000 0.000 0.250 6 D C 0.482 176.458 176.300 -0.541 0.000 1.164 6 D CA 0.205 54.004 54.000 -0.334 0.000 0.870 6 D CB 2.177 42.870 40.800 -0.179 0.000 1.160 6 D HN 0.704 nan 8.370 nan 0.000 0.549 7 A N 4.511 127.156 122.820 -0.292 0.000 2.024 7 A HA -0.182 4.138 4.320 0.000 0.000 0.220 7 A C 1.981 179.598 177.584 0.055 0.000 1.164 7 A CA 1.164 53.184 52.037 -0.028 0.000 0.643 7 A CB -0.152 19.041 19.000 0.322 0.000 0.806 7 A HN 0.645 nan 8.150 nan 0.000 0.451 8 R N -0.605 119.886 120.500 -0.015 0.000 2.081 8 R HA -0.130 4.210 4.340 0.000 0.000 0.235 8 R C 2.095 178.378 176.300 -0.030 0.000 1.131 8 R CA 1.691 57.794 56.100 0.005 0.000 0.960 8 R CB -0.273 30.021 30.300 -0.010 0.000 0.856 8 R HN 0.649 nan 8.270 nan 0.000 0.436 9 E N 0.078 120.210 120.200 -0.114 0.000 2.158 9 E HA -0.108 4.242 4.350 0.000 0.000 0.191 9 E C 2.116 178.603 176.600 -0.188 0.000 0.982 9 E CA 0.640 56.959 56.400 -0.136 0.000 0.823 9 E CB 0.261 29.864 29.700 -0.161 0.000 0.766 9 E HN 0.265 nan 8.360 nan 0.000 0.468 10 Q N -0.777 118.827 119.800 -0.326 0.000 2.172 10 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 10 Q C 0.273 176.018 176.000 -0.426 0.000 0.964 10 Q CA 0.751 56.257 55.803 -0.496 0.000 0.855 10 Q CB 0.301 28.499 28.738 -0.900 0.000 0.918 10 Q HN 0.378 nan 8.270 nan 0.000 0.444 11 W N 1.701 122.945 121.300 -0.092 0.000 2.165 11 W HA 0.253 4.913 4.660 0.000 0.000 0.288 11 W C -1.948 174.538 176.519 -0.056 0.000 0.900 11 W CA -1.897 55.413 57.345 -0.059 0.000 1.914 11 W CB 0.805 30.233 29.460 -0.053 0.000 2.091 11 W HN 0.073 nan 8.180 nan 0.000 0.399 12 P HA -0.151 nan 4.420 nan 0.000 0.225 12 P C 0.994 178.330 177.300 0.060 0.000 1.148 12 P CA 1.485 64.619 63.100 0.057 0.000 0.779 12 P CB 0.340 32.049 31.700 0.015 0.000 0.780 13 N N -1.164 117.587 118.700 0.084 0.000 2.449 13 N HA 0.012 4.752 4.740 0.000 0.000 0.191 13 N C -0.405 175.129 175.510 0.040 0.000 1.161 13 N CA 0.321 53.404 53.050 0.055 0.000 0.863 13 N CB -0.082 38.439 38.487 0.058 0.000 0.980 13 N HN 0.151 nan 8.380 nan 0.000 0.458 14 c N 1.278 119.907 118.600 0.049 0.000 2.816 14 c HA 0.268 4.838 4.570 0.000 0.000 0.255 14 c C -1.288 172.807 174.090 0.008 0.000 1.141 14 c CA -1.300 55.033 56.329 0.006 0.000 1.554 14 c CB 1.113 43.600 42.510 -0.039 0.000 1.778 14 c HN 0.174 nan 8.230 nan 0.000 0.429 15 P HA -0.173 nan 4.420 nan 0.000 0.217 15 P C 1.749 179.047 177.300 -0.002 0.000 1.148 15 P CA 1.920 65.022 63.100 0.003 0.000 0.828 15 P CB -0.077 31.622 31.700 -0.000 0.000 0.783 16 T N -2.660 111.886 114.554 -0.014 0.000 2.849 16 T HA -0.154 4.196 4.350 0.000 0.000 0.270 16 T C 1.763 176.458 174.700 -0.009 0.000 1.066 16 T CA 1.018 63.108 62.100 -0.016 0.000 1.130 16 T CB -1.407 67.442 68.868 -0.032 0.000 0.864 16 T HN 0.084 nan 8.240 nan 0.000 0.481 17 I N 0.969 121.535 120.570 -0.007 0.000 2.335 17 I HA -0.147 4.023 4.170 0.000 0.000 0.251 17 I C 2.547 178.675 176.117 0.018 0.000 1.129 17 I CA 1.438 62.743 61.300 0.008 0.000 1.402 17 I CB -0.314 37.705 38.000 0.031 0.000 1.069 17 I HN 0.245 nan 8.210 nan 0.000 0.424 18 K N 0.337 120.746 120.400 0.014 0.000 2.400 18 K HA 0.014 4.334 4.320 0.000 0.000 0.194 18 K C 0.770 177.377 176.600 0.012 0.000 1.033 18 K CA 0.057 56.352 56.287 0.012 0.000 1.021 18 K CB 0.049 32.554 32.500 0.009 0.000 0.808 18 K HN 0.265 nan 8.250 nan 0.000 0.505 19 E N 1.454 121.661 120.200 0.012 0.000 2.354 19 E HA 0.064 4.414 4.350 0.000 0.000 0.269 19 E C -0.721 175.893 176.600 0.023 0.000 1.036 19 E CA -0.165 56.243 56.400 0.014 0.000 0.876 19 E CB 0.604 30.311 29.700 0.012 0.000 1.009 19 E HN -0.050 nan 8.360 nan 0.000 0.416 20 I N 4.559 125.143 120.570 0.023 0.000 2.433 20 I HA 0.333 4.503 4.170 0.000 0.000 0.292 20 I C 0.481 176.621 176.117 0.038 0.000 1.001 20 I CA -0.461 60.856 61.300 0.028 0.000 1.119 20 I CB 1.477 39.485 38.000 0.013 0.000 1.289 20 I HN 0.604 nan 8.210 nan 0.000 0.438 21 R N 2.872 123.411 120.500 0.066 0.000 2.705 21 R HA 0.502 4.842 4.340 0.000 0.000 0.246 21 R C -0.814 175.484 176.300 -0.003 0.000 1.142 21 R CA -0.877 55.283 56.100 0.100 0.000 1.114 21 R CB 1.224 31.699 30.300 0.292 0.000 1.256 21 R HN 0.447 nan 8.270 nan 0.000 0.536 22 D N 0.777 121.152 120.400 -0.042 0.000 2.542 22 D HA 0.025 4.665 4.640 0.000 0.000 0.252 22 D C 0.234 176.292 176.300 -0.403 0.000 1.222 22 D CA -0.280 53.611 54.000 -0.182 0.000 0.895 22 D CB 1.613 42.363 40.800 -0.085 0.000 1.207 22 D HN 0.588 nan 8.370 nan 0.000 0.558 23 Q N 2.780 122.138 119.800 -0.737 0.000 2.436 23 Q HA 0.180 4.520 4.340 0.000 0.000 0.209 23 Q C 1.039 176.810 176.000 -0.383 0.000 0.965 23 Q CA 0.565 55.755 55.803 -1.021 0.000 0.910 23 Q CB 0.032 28.161 28.738 -1.015 0.000 0.980 23 Q HN 0.562 nan 8.270 nan 0.000 0.491 24 G N 1.047 109.708 108.800 -0.233 0.000 2.697 24 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 24 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 24 G C -0.536 174.307 174.900 -0.094 0.000 1.346 24 G CA -0.154 44.878 45.100 -0.114 0.000 0.887 24 G HN 0.310 nan 8.290 nan 0.000 0.569 25 S N 0.023 115.693 115.700 -0.051 0.000 3.919 25 S HA 0.466 4.936 4.470 0.000 0.000 0.245 25 S C 0.046 174.635 174.600 -0.018 0.000 1.344 25 S CA 0.516 58.696 58.200 -0.033 0.000 0.896 25 S CB -0.451 62.739 63.200 -0.018 0.000 1.557 25 S HN 1.634 nan 8.310 nan 0.000 0.468 26 C N 1.279 120.562 119.300 -0.027 0.000 3.199 26 C HA 0.606 5.066 4.460 0.000 0.000 0.392 26 C C 0.742 175.736 174.990 0.007 0.000 1.050 26 C CA -0.734 58.287 59.018 0.005 0.000 1.222 26 C CB 0.409 28.158 27.740 0.015 0.000 1.595 26 C HN 0.690 nan 8.230 nan 0.000 0.560 27 G N 3.657 112.494 108.800 0.062 0.000 3.284 27 G HA2 0.318 4.278 3.960 0.000 0.000 0.251 27 G HA3 0.318 4.278 3.960 0.000 0.000 0.251 27 G C 0.811 175.810 174.900 0.165 0.000 0.913 27 G CA 0.507 45.666 45.100 0.100 0.000 1.947 27 G HN 1.438 nan 8.290 nan 0.000 0.635 28 S N -0.990 114.728 115.700 0.031 0.000 2.583 28 S HA -0.043 4.427 4.470 0.000 0.000 0.239 28 S C 2.202 176.697 174.600 -0.175 0.000 0.966 28 S CA 0.145 58.260 58.200 -0.141 0.000 0.973 28 S CB -0.855 62.322 63.200 -0.040 0.000 0.794 28 S HN 0.777 nan 8.310 nan 0.000 0.463 29 C N 1.566 120.856 119.300 -0.017 0.000 2.391 29 C HA -0.131 4.329 4.460 0.000 0.000 0.276 29 C C 2.701 177.746 174.990 0.092 0.000 1.217 29 C CA 0.798 59.838 59.018 0.037 0.000 1.766 29 C CB -2.053 25.730 27.740 0.071 0.000 2.046 29 C HN 0.885 nan 8.230 nan 0.000 0.475 30 W N 2.389 123.749 121.300 0.101 0.000 2.342 30 W HA -0.014 4.646 4.660 -0.000 0.000 0.297 30 W C 2.191 178.760 176.519 0.085 0.000 1.213 30 W CA 1.523 58.914 57.345 0.078 0.000 1.251 30 W CB -1.485 28.007 29.460 0.053 0.000 1.136 30 W HN 0.510 nan 8.180 nan 0.000 0.526 31 A N 0.333 122.667 122.820 -0.809 0.000 1.930 31 A HA 0.012 4.332 4.320 0.000 0.000 0.215 31 A C 1.829 179.186 177.584 -0.378 0.000 1.176 31 A CA 0.979 52.529 52.037 -0.811 0.000 0.632 31 A CB -1.219 16.985 19.000 -1.327 0.000 0.819 31 A HN 0.186 nan 8.150 nan 0.000 0.445 32 F N 0.468 120.232 119.950 -0.311 0.000 2.163 32 F HA 0.036 4.563 4.527 0.000 0.000 0.297 32 F C 2.622 178.367 175.800 -0.092 0.000 1.094 32 F CA 1.104 59.001 58.000 -0.172 0.000 1.290 32 F CB -0.794 38.122 39.000 -0.142 0.000 1.017 32 F HN 0.276 nan 8.300 nan 0.000 0.483 33 G N -0.503 108.362 108.800 0.108 0.000 2.418 33 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 33 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 33 G C 1.877 176.801 174.900 0.040 0.000 1.158 33 G CA 0.906 46.055 45.100 0.081 0.000 0.771 33 G HN 0.454 nan 8.290 nan 0.000 0.545 34 A N 0.678 123.511 122.820 0.023 0.000 1.841 34 A HA 0.040 4.360 4.320 0.000 0.000 0.214 34 A C 2.736 180.293 177.584 -0.045 0.000 1.195 34 A CA 2.775 54.817 52.037 0.007 0.000 0.611 34 A CB -1.064 17.959 19.000 0.037 0.000 0.835 34 A HN 0.921 nan 8.150 nan 0.000 0.443 35 V N -1.681 118.161 119.914 -0.120 0.000 2.490 35 V HA -0.245 3.875 4.120 0.000 0.000 0.250 35 V C 1.871 177.899 176.094 -0.111 0.000 1.061 35 V CA 2.502 64.713 62.300 -0.149 0.000 1.064 35 V CB -1.100 30.566 31.823 -0.262 0.000 0.670 35 V HN 0.610 nan 8.190 nan 0.000 0.461 36 E N 1.373 121.523 120.200 -0.082 0.000 2.047 36 E HA -0.016 4.334 4.350 0.000 0.000 0.191 36 E C 2.402 178.984 176.600 -0.031 0.000 0.987 36 E CA 1.400 57.776 56.400 -0.039 0.000 0.799 36 E CB -0.446 29.261 29.700 0.012 0.000 0.752 36 E HN 0.699 nan 8.360 nan 0.000 0.449 37 A N 0.784 123.593 122.820 -0.018 0.000 1.968 37 A HA -0.104 4.216 4.320 0.000 0.000 0.217 37 A C 2.119 179.683 177.584 -0.034 0.000 1.169 37 A CA 0.808 52.834 52.037 -0.017 0.000 0.638 37 A CB -0.443 18.560 19.000 0.006 0.000 0.812 37 A HN 0.136 nan 8.150 nan 0.000 0.446 38 I N -0.215 120.334 120.570 -0.035 0.000 2.315 38 I HA -0.195 3.975 4.170 0.000 0.000 0.248 38 I C 2.542 178.629 176.117 -0.050 0.000 1.117 38 I CA 1.238 62.516 61.300 -0.037 0.000 1.404 38 I CB -0.118 37.859 38.000 -0.039 0.000 1.071 38 I HN 0.218 nan 8.210 nan 0.000 0.419 39 S N 0.442 116.107 115.700 -0.060 0.000 2.368 39 S HA -0.175 4.295 4.470 0.000 0.000 0.224 39 S C 1.574 176.126 174.600 -0.079 0.000 1.029 39 S CA 1.324 59.486 58.200 -0.064 0.000 0.988 39 S CB -0.308 62.855 63.200 -0.061 0.000 0.838 39 S HN 0.429 nan 8.310 nan 0.000 0.462 40 D N 1.323 121.670 120.400 -0.088 0.000 2.117 40 D HA -0.064 4.576 4.640 0.000 0.000 0.197 40 D C 2.114 178.290 176.300 -0.206 0.000 0.987 40 D CA 1.008 54.925 54.000 -0.140 0.000 0.829 40 D CB -0.252 40.471 40.800 -0.128 0.000 0.961 40 D HN 0.321 nan 8.370 nan 0.000 0.460 41 R N 0.074 120.488 120.500 -0.142 0.000 2.115 41 R HA 0.042 4.382 4.340 0.000 0.000 0.230 41 R C 2.518 178.786 176.300 -0.053 0.000 1.111 41 R CA 0.442 56.479 56.100 -0.104 0.000 0.976 41 R CB -0.159 30.142 30.300 0.003 0.000 0.870 41 R HN 0.242 nan 8.270 nan 0.000 0.445 42 I N -0.074 120.464 120.570 -0.053 0.000 2.252 42 I HA -0.344 3.826 4.170 0.000 0.000 0.245 42 I C 2.721 178.801 176.117 -0.062 0.000 1.102 42 I CA 0.896 62.177 61.300 -0.031 0.000 1.385 42 I CB -0.264 37.715 38.000 -0.034 0.000 1.064 42 I HN 0.318 nan 8.210 nan 0.000 0.414 43 c N 1.170 119.705 118.600 -0.108 0.000 2.453 43 c HA -0.113 4.457 4.570 0.000 0.000 0.277 43 c C 2.715 176.687 174.090 -0.196 0.000 1.262 43 c CA 0.652 56.907 56.329 -0.123 0.000 1.718 43 c CB -0.816 41.621 42.510 -0.121 0.000 2.031 43 c HN 0.404 nan 8.230 nan 0.000 0.480 44 I N -0.454 119.890 120.570 -0.375 0.000 2.286 44 I HA -0.144 4.026 4.170 0.000 0.000 0.248 44 I C 0.747 176.546 176.117 -0.530 0.000 1.115 44 I CA 1.425 62.333 61.300 -0.653 0.000 1.392 44 I CB -0.389 36.904 38.000 -1.178 0.000 1.065 44 I HN 0.464 nan 8.210 nan 0.000 0.418 45 H N -0.350 118.644 119.070 -0.128 0.000 2.432 45 H HA 0.171 4.727 4.556 -0.000 0.000 0.226 45 H C 0.615 175.921 175.328 -0.038 0.000 1.634 45 H CA -0.301 55.713 56.048 -0.056 0.000 1.253 45 H CB 0.206 29.937 29.762 -0.051 0.000 1.584 45 H HN 0.042 nan 8.280 nan 0.000 0.545 46 S N 2.283 118.001 115.700 0.031 0.000 3.864 46 S HA 0.030 4.500 4.470 0.000 0.000 0.202 46 S C -0.005 174.617 174.600 0.036 0.000 1.402 46 S CA -0.433 57.781 58.200 0.023 0.000 1.072 46 S CB -1.484 61.717 63.200 0.002 0.000 1.383 46 S HN 0.871 nan 8.310 nan 0.000 0.458 47 N N -0.940 117.790 118.700 0.050 0.000 4.433 47 N HA 0.194 4.934 4.740 0.000 0.000 0.336 47 N C -0.006 175.529 175.510 0.042 0.000 1.936 47 N CA 0.358 53.432 53.050 0.040 0.000 2.986 47 N CB -1.263 37.238 38.487 0.023 0.000 0.351 47 N HN 1.347 nan 8.380 nan 0.000 0.817 48 G N 0.000 108.819 108.800 0.032 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.118 45.100 0.030 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925