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 2cs7_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRYTTDDGYI FNASDIIEDT GDAYIVPHGD HYHYIPKNEL SASELAAAEA DATA SEQUENCE FLSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 R N -0.924 119.589 120.500 0.021 0.000 2.778 2 R HA 0.475 4.814 4.340 -0.002 0.000 0.277 2 R C -1.342 174.990 176.300 0.053 0.000 0.977 2 R CA -0.779 55.353 56.100 0.054 0.000 0.950 2 R CB 2.445 32.770 30.300 0.041 0.000 1.165 2 R HN 0.574 nan 8.270 nan 0.000 0.474 3 Y N 1.785 122.080 120.300 -0.008 0.000 2.377 3 Y HA 0.152 4.701 4.550 -0.002 0.000 0.330 3 Y C -0.146 175.758 175.900 0.008 0.000 1.108 3 Y CA 0.522 58.617 58.100 -0.009 0.000 1.308 3 Y CB 0.825 39.257 38.460 -0.047 0.000 1.216 3 Y HN 0.670 nan 8.280 nan 0.000 0.518 4 T N 1.795 115.959 114.554 -0.650 0.000 2.864 4 T HA 0.702 5.051 4.350 -0.002 0.000 0.299 4 T C -0.426 173.947 174.700 -0.544 0.000 1.166 4 T CA -0.555 61.285 62.100 -0.434 0.000 1.007 4 T CB 1.491 70.216 68.868 -0.238 0.000 1.219 4 T HN 0.735 nan 8.240 nan 0.000 0.506 5 T N -1.768 112.627 114.554 -0.265 0.000 2.930 5 T HA 0.475 4.824 4.350 -0.002 0.000 0.290 5 T C 0.220 174.887 174.700 -0.055 0.000 1.052 5 T CA -0.770 61.235 62.100 -0.157 0.000 1.017 5 T CB 1.736 70.536 68.868 -0.113 0.000 1.137 5 T HN 0.539 nan 8.240 nan 0.000 0.511 6 D N 0.517 120.917 120.400 -0.001 0.000 2.310 6 D HA -0.086 4.553 4.640 -0.002 0.000 0.212 6 D C 0.979 177.322 176.300 0.071 0.000 0.965 6 D CA 1.105 55.121 54.000 0.026 0.000 0.879 6 D CB 0.148 40.965 40.800 0.028 0.000 0.921 6 D HN 0.795 nan 8.370 nan 0.000 0.510 7 D N -1.180 119.300 120.400 0.133 0.000 2.388 7 D HA 0.109 4.748 4.640 -0.002 0.000 0.221 7 D C 1.258 177.730 176.300 0.288 0.000 1.133 7 D CA 0.226 54.356 54.000 0.216 0.000 0.831 7 D CB 0.247 41.226 40.800 0.298 0.000 0.962 7 D HN 0.144 nan 8.370 nan 0.000 0.502 8 G N 0.349 109.238 108.800 0.149 0.000 2.141 8 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.231 8 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.231 8 G C -0.233 174.681 174.900 0.023 0.000 0.984 8 G CA 0.039 45.203 45.100 0.106 0.000 0.660 8 G HN 0.479 nan 8.290 nan 0.000 0.525 9 Y N 1.694 121.835 120.300 -0.265 0.000 2.359 9 Y HA 0.615 5.165 4.550 -0.001 0.000 0.330 9 Y C 0.574 176.346 175.900 -0.214 0.000 1.143 9 Y CA -0.841 56.964 58.100 -0.492 0.000 1.318 9 Y CB 0.439 38.405 38.460 -0.824 0.000 1.234 9 Y HN 0.248 nan 8.280 nan 0.000 0.522 10 I N 7.254 127.222 120.570 -1.003 0.000 2.465 10 I HA 0.206 4.374 4.170 -0.002 0.000 0.291 10 I C -0.812 174.781 176.117 -0.873 0.000 1.014 10 I CA -1.081 59.832 61.300 -0.645 0.000 1.093 10 I CB 1.400 39.203 38.000 -0.328 0.000 1.267 10 I HN 0.521 nan 8.210 nan 0.000 0.431 11 F N 5.998 125.709 119.950 -0.400 0.000 2.578 11 F HA 0.129 4.655 4.527 -0.002 0.000 0.376 11 F C 0.284 175.993 175.800 -0.151 0.000 1.085 11 F CA 0.493 58.426 58.000 -0.110 0.000 1.260 11 F CB 0.251 39.336 39.000 0.141 0.000 1.095 11 F HN 0.616 nan 8.300 nan 0.000 0.573 12 N N 4.480 122.682 118.700 -0.829 0.000 2.410 12 N HA 0.462 5.201 4.740 -0.002 0.000 0.287 12 N C 0.224 175.042 175.510 -1.154 0.000 1.044 12 N CA -0.162 52.433 53.050 -0.759 0.000 0.881 12 N CB 1.706 39.943 38.487 -0.416 0.000 1.405 12 N HN 0.778 nan 8.380 nan 0.000 0.490 13 A N 2.051 124.250 122.820 -1.035 0.000 1.978 13 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 13 A C 1.889 178.867 177.584 -1.010 0.000 1.170 13 A CA 1.961 53.493 52.037 -0.842 0.000 0.636 13 A CB -0.573 18.240 19.000 -0.313 0.000 0.810 13 A HN 0.756 nan 8.150 nan 0.000 0.448 14 S N -0.551 114.502 115.700 -1.077 0.000 2.607 14 S HA -0.025 4.444 4.470 -0.002 0.000 0.224 14 S C 0.581 174.644 174.600 -0.894 0.000 0.969 14 S CA 0.790 58.014 58.200 -1.627 0.000 0.927 14 S CB -0.227 62.464 63.200 -0.849 0.000 0.772 14 S HN 0.476 nan 8.310 nan 0.000 0.533 15 D N 1.433 121.491 120.400 -0.570 0.000 2.355 15 D HA 0.231 4.870 4.640 -0.002 0.000 0.218 15 D C 0.349 176.574 176.300 -0.125 0.000 1.004 15 D CA 0.100 53.954 54.000 -0.243 0.000 0.880 15 D CB -0.099 40.641 40.800 -0.101 0.000 0.911 15 D HN 0.488 nan 8.370 nan 0.000 0.528 16 I N 2.002 122.467 120.570 -0.175 0.000 2.533 16 I HA 0.010 4.179 4.170 -0.002 0.000 0.284 16 I C 1.748 177.967 176.117 0.171 0.000 1.109 16 I CA 0.052 61.372 61.300 0.034 0.000 1.412 16 I CB 0.887 38.875 38.000 -0.020 0.000 1.396 16 I HN -0.068 nan 8.210 nan 0.000 0.543 17 I N 1.956 122.619 120.570 0.155 0.000 4.070 17 I HA 0.426 4.595 4.170 -0.002 0.000 0.328 17 I C 0.453 176.646 176.117 0.126 0.000 1.298 17 I CA 0.139 61.528 61.300 0.147 0.000 1.173 17 I CB 0.429 38.513 38.000 0.140 0.000 1.051 17 I HN 0.594 nan 8.210 nan 0.000 0.409 18 E N 1.149 121.438 120.200 0.149 0.000 2.375 18 E HA 0.249 4.598 4.350 -0.002 0.000 0.280 18 E C -1.895 174.832 176.600 0.211 0.000 0.972 18 E CA -0.636 55.846 56.400 0.136 0.000 0.782 18 E CB 2.078 31.830 29.700 0.087 0.000 1.229 18 E HN 0.144 nan 8.360 nan 0.000 0.439 19 D N 1.997 122.511 120.400 0.189 0.000 2.471 19 D HA 0.157 4.795 4.640 -0.002 0.000 0.245 19 D C 0.499 176.836 176.300 0.063 0.000 1.116 19 D CA -0.337 53.786 54.000 0.206 0.000 0.853 19 D CB 1.714 42.677 40.800 0.272 0.000 1.123 19 D HN 0.456 nan 8.370 nan 0.000 0.540 20 T N 0.704 115.251 114.554 -0.011 0.000 3.113 20 T HA 0.298 4.647 4.350 -0.002 0.000 0.256 20 T C 1.447 176.125 174.700 -0.037 0.000 1.131 20 T CA 0.878 62.974 62.100 -0.007 0.000 1.074 20 T CB 0.103 68.984 68.868 0.022 0.000 0.944 20 T HN 0.646 nan 8.240 nan 0.000 0.516 21 G N 1.143 109.893 108.800 -0.083 0.000 2.345 21 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 21 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 21 G C 0.607 175.416 174.900 -0.152 0.000 1.058 21 G CA 0.313 45.362 45.100 -0.086 0.000 0.632 21 G HN 0.533 nan 8.290 nan 0.000 0.508 22 D N 0.949 121.238 120.400 -0.185 0.000 2.500 22 D HA 0.565 5.204 4.640 -0.002 0.000 0.217 22 D C 0.797 176.873 176.300 -0.374 0.000 1.159 22 D CA 1.065 54.934 54.000 -0.219 0.000 0.828 22 D CB 1.274 42.011 40.800 -0.104 0.000 1.039 22 D HN 1.007 nan 8.370 nan 0.000 0.512 23 A N 0.089 122.602 122.820 -0.511 0.000 2.612 23 A HA 0.627 4.945 4.320 -0.002 0.000 0.293 23 A C -1.899 175.301 177.584 -0.639 0.000 1.075 23 A CA -0.649 50.963 52.037 -0.709 0.000 0.680 23 A CB 1.042 19.374 19.000 -1.115 0.000 1.279 23 A HN 0.017 nan 8.150 nan 0.000 0.411 24 Y N 0.787 120.929 120.300 -0.264 0.000 2.446 24 Y HA 0.623 5.172 4.550 -0.001 0.000 0.338 24 Y C 0.125 175.991 175.900 -0.058 0.000 1.055 24 Y CA -1.126 56.922 58.100 -0.085 0.000 1.101 24 Y CB 1.761 40.237 38.460 0.027 0.000 1.221 24 Y HN 0.417 nan 8.280 nan 0.000 0.460 25 I N 4.100 124.801 120.570 0.218 0.000 2.377 25 I HA 0.449 4.618 4.170 -0.002 0.000 0.293 25 I C -0.355 175.873 176.117 0.185 0.000 0.987 25 I CA -0.980 60.431 61.300 0.185 0.000 1.185 25 I CB 1.147 39.236 38.000 0.149 0.000 1.341 25 I HN 0.376 nan 8.210 nan 0.000 0.455 26 V N 4.658 124.672 119.914 0.168 0.000 2.876 26 V HA 0.757 4.876 4.120 -0.002 0.000 0.312 26 V C -2.801 173.368 176.094 0.126 0.000 1.085 26 V CA -2.039 60.317 62.300 0.095 0.000 0.945 26 V CB 2.242 34.030 31.823 -0.058 0.000 1.017 26 V HN 0.557 nan 8.190 nan 0.000 0.428 27 P HA 0.382 nan 4.420 nan 0.000 0.281 27 P C -1.178 176.055 177.300 -0.112 0.000 1.249 27 P CA 0.145 63.174 63.100 -0.119 0.000 0.810 27 P CB 0.749 32.384 31.700 -0.108 0.000 1.008 28 H N 0.188 118.995 119.070 -0.438 0.000 3.128 28 H HA 0.338 4.893 4.556 -0.002 0.000 0.336 28 H C 0.592 175.517 175.328 -0.671 0.000 1.026 28 H CA 0.207 56.039 56.048 -0.360 0.000 1.376 28 H CB 1.087 30.780 29.762 -0.115 0.000 1.882 28 H HN 0.802 nan 8.280 nan 0.000 0.479 29 G N 4.652 113.100 108.800 -0.586 0.000 2.611 29 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.301 29 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.301 29 G C 0.689 175.342 174.900 -0.411 0.000 1.233 29 G CA 0.824 45.627 45.100 -0.495 0.000 0.993 29 G HN 0.803 nan 8.290 nan 0.000 0.553 30 D N 1.294 121.525 120.400 -0.281 0.000 2.319 30 D HA 0.124 4.763 4.640 -0.002 0.000 0.230 30 D C 0.987 177.174 176.300 -0.190 0.000 1.094 30 D CA 1.446 55.346 54.000 -0.166 0.000 0.856 30 D CB -0.545 40.240 40.800 -0.024 0.000 0.915 30 D HN 1.041 nan 8.370 nan 0.000 0.517 31 H N -2.741 116.123 119.070 -0.342 0.000 3.161 31 H HA 0.502 5.057 4.556 -0.002 0.000 0.285 31 H C -1.354 173.597 175.328 -0.628 0.000 1.588 31 H CA -0.905 54.932 56.048 -0.351 0.000 1.218 31 H CB 0.337 30.001 29.762 -0.164 0.000 1.841 31 H HN -0.116 nan 8.280 nan 0.000 0.623 32 Y N -0.655 119.667 120.300 0.035 0.000 2.534 32 Y HA 0.415 4.964 4.550 -0.001 0.000 0.345 32 Y C -0.144 175.688 175.900 -0.113 0.000 1.031 32 Y CA -0.880 57.204 58.100 -0.027 0.000 1.022 32 Y CB 2.034 40.504 38.460 0.016 0.000 1.292 32 Y HN 0.487 nan 8.280 nan 0.000 0.459 33 H N 0.988 120.196 119.070 0.229 0.000 2.492 33 H HA 0.216 4.771 4.556 -0.002 0.000 0.345 33 H C -1.578 173.876 175.328 0.210 0.000 1.136 33 H CA -0.830 55.331 56.048 0.188 0.000 1.202 33 H CB 2.354 32.144 29.762 0.047 0.000 1.524 33 H HN 0.794 nan 8.280 nan 0.000 0.506 34 Y N 3.042 123.454 120.300 0.187 0.000 2.328 34 Y HA 0.394 4.944 4.550 -0.001 0.000 0.337 34 Y C -0.806 175.137 175.900 0.071 0.000 1.008 34 Y CA -0.576 57.587 58.100 0.105 0.000 1.129 34 Y CB 0.460 38.961 38.460 0.068 0.000 1.185 34 Y HN 0.438 nan 8.280 nan 0.000 0.476 35 I N 9.610 130.017 120.570 -0.271 0.000 2.437 35 I HA 0.323 4.492 4.170 -0.002 0.000 0.279 35 I C -2.484 173.302 176.117 -0.553 0.000 1.028 35 I CA -2.337 58.718 61.300 -0.409 0.000 1.142 35 I CB 1.453 39.171 38.000 -0.470 0.000 1.266 35 I HN 0.514 nan 8.210 nan 0.000 0.461 36 P HA 0.098 nan 4.420 nan 0.000 0.268 36 P C 0.249 177.348 177.300 -0.333 0.000 1.204 36 P CA -0.140 62.734 63.100 -0.376 0.000 0.768 36 P CB 0.744 32.373 31.700 -0.119 0.000 0.842 37 K N 2.270 122.464 120.400 -0.343 0.000 2.209 37 K HA -0.148 4.171 4.320 -0.002 0.000 0.204 37 K C 1.362 177.862 176.600 -0.167 0.000 1.048 37 K CA 1.357 57.475 56.287 -0.282 0.000 0.940 37 K CB -0.344 31.971 32.500 -0.307 0.000 0.729 37 K HN 0.540 nan 8.250 nan 0.000 0.451 38 N N 0.920 119.545 118.700 -0.125 0.000 2.571 38 N HA -0.137 4.602 4.740 -0.002 0.000 0.189 38 N C 0.434 175.920 175.510 -0.039 0.000 1.154 38 N CA 0.873 53.884 53.050 -0.065 0.000 0.907 38 N CB 0.058 38.521 38.487 -0.039 0.000 0.977 38 N HN 0.305 nan 8.380 nan 0.000 0.449 39 E N -0.359 119.808 120.200 -0.054 0.000 2.498 39 E HA 0.253 4.602 4.350 -0.002 0.000 0.203 39 E C -0.209 176.399 176.600 0.014 0.000 1.013 39 E CA -0.215 56.203 56.400 0.029 0.000 0.927 39 E CB 0.637 30.424 29.700 0.146 0.000 1.012 39 E HN 0.315 nan 8.360 nan 0.000 0.482 40 L N 1.449 122.610 121.223 -0.104 0.000 2.334 40 L HA 0.282 4.621 4.340 -0.002 0.000 0.275 40 L C 0.728 177.555 176.870 -0.072 0.000 1.036 40 L CA -0.776 53.972 54.840 -0.154 0.000 0.807 40 L CB 1.513 43.397 42.059 -0.293 0.000 1.231 40 L HN 0.020 nan 8.230 nan 0.000 0.438 41 S N 1.127 116.797 115.700 -0.048 0.000 2.624 41 S HA 0.326 4.795 4.470 -0.002 0.000 0.263 41 S C 1.132 175.728 174.600 -0.007 0.000 1.287 41 S CA -0.072 58.121 58.200 -0.013 0.000 0.990 41 S CB 1.440 64.645 63.200 0.008 0.000 0.950 41 S HN 0.711 nan 8.310 nan 0.000 0.561 42 A N 1.287 124.110 122.820 0.005 0.000 1.892 42 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 42 A C 2.489 180.090 177.584 0.028 0.000 1.188 42 A CA 2.261 54.307 52.037 0.014 0.000 0.631 42 A CB -1.690 17.318 19.000 0.014 0.000 0.822 42 A HN 0.927 nan 8.150 nan 0.000 0.447 43 S N -0.809 114.910 115.700 0.032 0.000 2.368 43 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 43 S C 1.930 176.576 174.600 0.076 0.000 1.030 43 S CA 1.676 59.905 58.200 0.048 0.000 0.999 43 S CB -0.350 62.877 63.200 0.045 0.000 0.844 43 S HN 0.668 nan 8.310 nan 0.000 0.459 44 E N 0.456 120.701 120.200 0.074 0.000 2.077 44 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 44 E C 2.121 178.785 176.600 0.108 0.000 0.989 44 E CA 1.226 57.699 56.400 0.121 0.000 0.800 44 E CB -0.225 29.439 29.700 -0.060 0.000 0.746 44 E HN 0.463 nan 8.360 nan 0.000 0.452 45 L N 0.534 121.787 121.223 0.049 0.000 2.046 45 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 45 L C 2.567 179.503 176.870 0.109 0.000 1.077 45 L CA 0.963 55.860 54.840 0.095 0.000 0.747 45 L CB -0.426 41.668 42.059 0.058 0.000 0.896 45 L HN 0.148 nan 8.230 nan 0.000 0.432 46 A N 0.030 122.899 122.820 0.082 0.000 1.877 46 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 46 A C 2.530 180.166 177.584 0.087 0.000 1.186 46 A CA 1.720 53.801 52.037 0.074 0.000 0.620 46 A CB -0.738 18.295 19.000 0.055 0.000 0.822 46 A HN 0.390 nan 8.150 nan 0.000 0.443 47 A N -0.168 122.713 122.820 0.102 0.000 1.933 47 A HA 0.165 4.484 4.320 -0.002 0.000 0.218 47 A C 2.493 180.145 177.584 0.113 0.000 1.175 47 A CA 2.063 54.161 52.037 0.102 0.000 0.628 47 A CB -0.986 18.076 19.000 0.104 0.000 0.814 47 A HN 1.044 nan 8.150 nan 0.000 0.444 48 A N -0.115 122.781 122.820 0.126 0.000 1.877 48 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 48 A C 1.998 179.616 177.584 0.056 0.000 1.186 48 A CA 2.225 54.277 52.037 0.026 0.000 0.620 48 A CB -0.509 18.404 19.000 -0.145 0.000 0.822 48 A HN 0.545 nan 8.150 nan 0.000 0.443 49 E N 0.397 120.653 120.200 0.092 0.000 2.077 49 E HA -0.063 4.286 4.350 -0.002 0.000 0.193 49 E C 1.997 178.638 176.600 0.069 0.000 0.989 49 E CA 1.751 58.205 56.400 0.090 0.000 0.800 49 E CB -0.572 29.182 29.700 0.090 0.000 0.746 49 E HN 0.443 nan 8.360 nan 0.000 0.452 50 A N -0.011 122.856 122.820 0.079 0.000 1.908 50 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 50 A C 2.248 179.879 177.584 0.078 0.000 1.181 50 A CA 1.551 53.628 52.037 0.067 0.000 0.627 50 A CB -1.035 18.007 19.000 0.070 0.000 0.818 50 A HN 0.469 nan 8.150 nan 0.000 0.445 51 F N 0.507 120.438 119.950 -0.033 0.000 2.075 51 F HA -0.106 4.419 4.527 -0.002 0.000 0.297 51 F C 1.895 177.671 175.800 -0.041 0.000 1.113 51 F CA 1.783 59.755 58.000 -0.048 0.000 1.218 51 F CB -0.350 38.601 39.000 -0.081 0.000 0.984 51 F HN 0.130 nan 8.300 nan 0.000 0.472 52 L N -0.036 121.125 121.223 -0.104 0.000 2.109 52 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 52 L C 2.695 179.468 176.870 -0.162 0.000 1.086 52 L CA 1.349 56.077 54.840 -0.186 0.000 0.760 52 L CB -0.921 41.135 42.059 -0.004 0.000 0.910 52 L HN 0.324 nan 8.230 nan 0.000 0.437 53 S N -0.533 115.115 115.700 -0.086 0.000 2.428 53 S HA 0.005 4.474 4.470 -0.002 0.000 0.230 53 S C 1.211 175.755 174.600 -0.093 0.000 1.014 53 S CA 0.367 58.530 58.200 -0.061 0.000 0.957 53 S CB -0.712 62.476 63.200 -0.020 0.000 0.784 53 S HN 0.315 nan 8.310 nan 0.000 0.499 54 G N 0.000 108.720 108.800 -0.134 0.000 5.446 54 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 54 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 54 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 54 G HN 0.000 nan 8.290 nan 0.000 0.925