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 2eim_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.573 177.584 -0.019 0.000 1.274 6 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 6 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 7 P HA 0.371 nan 4.420 nan 0.000 0.271 7 P C -0.755 176.509 177.300 -0.060 0.000 1.226 7 P CA 0.250 63.319 63.100 -0.051 0.000 0.765 7 P CB 0.780 32.433 31.700 -0.079 0.000 0.835 8 D N 1.747 122.116 120.400 -0.051 0.000 2.478 8 D HA -0.017 4.623 4.640 -0.000 0.000 0.274 8 D C 1.013 177.262 176.300 -0.086 0.000 1.234 8 D CA -0.737 53.228 54.000 -0.059 0.000 1.069 8 D CB 0.031 40.783 40.800 -0.079 0.000 1.113 8 D HN 0.260 nan 8.370 nan 0.000 0.571 9 F N 0.442 120.246 119.950 -0.243 0.000 2.069 9 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 9 F C 2.391 178.160 175.800 -0.051 0.000 1.113 9 F CA 1.907 59.843 58.000 -0.107 0.000 1.214 9 F CB -0.224 38.686 39.000 -0.151 0.000 0.978 9 F HN 0.273 nan 8.300 nan 0.000 0.474 10 H N -0.023 119.225 119.070 0.296 0.000 2.390 10 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 10 H C 1.901 177.223 175.328 -0.010 0.000 1.106 10 H CA 1.614 57.764 56.048 0.169 0.000 1.297 10 H CB -0.984 28.877 29.762 0.166 0.000 1.375 10 H HN 0.362 nan 8.280 nan 0.000 0.509 11 D N 0.975 121.386 120.400 0.018 0.000 2.097 11 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 11 D C 2.074 178.256 176.300 -0.196 0.000 0.984 11 D CA 0.893 54.856 54.000 -0.063 0.000 0.826 11 D CB -0.002 40.760 40.800 -0.064 0.000 0.973 11 D HN 0.391 nan 8.370 nan 0.000 0.460 12 K N -0.541 119.622 120.400 -0.395 0.000 2.103 12 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 12 K C 1.388 177.517 176.600 -0.785 0.000 1.052 12 K CA 0.924 56.791 56.287 -0.700 0.000 0.945 12 K CB 0.113 31.915 32.500 -1.163 0.000 0.722 12 K HN 0.252 nan 8.250 nan 0.000 0.443 13 Y N -1.301 118.783 120.300 -0.360 0.000 2.423 13 Y HA 0.252 4.802 4.550 -0.000 0.000 0.257 13 Y C 2.182 177.973 175.900 -0.180 0.000 1.087 13 Y CA -0.263 57.617 58.100 -0.367 0.000 1.258 13 Y CB -0.500 37.511 38.460 -0.748 0.000 1.237 13 Y HN 0.004 nan 8.280 nan 0.000 0.517 14 G N 1.530 110.356 108.800 0.043 0.000 2.556 14 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 14 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 14 G C 1.596 176.546 174.900 0.083 0.000 1.156 14 G CA 1.743 46.919 45.100 0.128 0.000 0.766 14 G HN 0.314 nan 8.290 nan 0.000 0.583 15 N N 1.130 119.856 118.700 0.044 0.000 2.166 15 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 15 N C 2.521 178.057 175.510 0.044 0.000 1.019 15 N CA 1.334 54.405 53.050 0.035 0.000 0.856 15 N CB -0.463 38.032 38.487 0.013 0.000 0.993 15 N HN 0.375 nan 8.380 nan 0.000 0.426 16 A N 0.961 123.812 122.820 0.052 0.000 1.872 16 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 16 A C 2.564 180.187 177.584 0.066 0.000 1.187 16 A CA 1.048 53.119 52.037 0.056 0.000 0.614 16 A CB -0.839 18.200 19.000 0.065 0.000 0.826 16 A HN 0.069 nan 8.150 nan 0.000 0.442 17 V N -0.143 119.824 119.914 0.088 0.000 2.282 17 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 17 V C 2.525 178.675 176.094 0.094 0.000 1.057 17 V CA 2.197 64.561 62.300 0.106 0.000 1.032 17 V CB -0.816 31.110 31.823 0.172 0.000 0.645 17 V HN 0.580 nan 8.190 nan 0.000 0.447 18 L N 0.361 121.634 121.223 0.085 0.000 1.994 18 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 18 L C 2.469 179.377 176.870 0.064 0.000 1.071 18 L CA 2.483 57.364 54.840 0.069 0.000 0.745 18 L CB -1.075 41.016 42.059 0.054 0.000 0.892 18 L HN 0.247 nan 8.230 nan 0.000 0.431 19 A N -0.977 121.877 122.820 0.057 0.000 1.841 19 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 19 A C 2.327 179.952 177.584 0.069 0.000 1.199 19 A CA 2.615 54.684 52.037 0.054 0.000 0.621 19 A CB -1.265 17.761 19.000 0.043 0.000 0.835 19 A HN 0.612 nan 8.150 nan 0.000 0.445 20 S N -0.234 115.508 115.700 0.070 0.000 2.453 20 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 20 S C 1.929 176.607 174.600 0.130 0.000 1.005 20 S CA 0.909 59.160 58.200 0.085 0.000 0.949 20 S CB -0.770 62.461 63.200 0.053 0.000 0.774 20 S HN 0.752 nan 8.310 nan 0.000 0.510 21 G N 1.686 110.558 108.800 0.119 0.000 2.402 21 G HA2 0.083 4.043 3.960 -0.000 0.000 0.216 21 G HA3 0.083 4.043 3.960 -0.000 0.000 0.216 21 G C 1.555 176.565 174.900 0.183 0.000 1.162 21 G CA 0.656 45.852 45.100 0.160 0.000 0.777 21 G HN 0.651 nan 8.290 nan 0.000 0.539 22 A N 0.243 123.135 122.820 0.120 0.000 1.897 22 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 22 A C 2.513 180.154 177.584 0.094 0.000 1.181 22 A CA 2.273 54.361 52.037 0.085 0.000 0.620 22 A CB -0.871 18.160 19.000 0.052 0.000 0.821 22 A HN 0.258 nan 8.150 nan 0.000 0.443 23 T N -0.439 114.183 114.554 0.112 0.000 2.720 23 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 23 T C 1.599 176.394 174.700 0.158 0.000 1.037 23 T CA 1.670 63.837 62.100 0.113 0.000 1.144 23 T CB -0.394 68.536 68.868 0.104 0.000 0.864 23 T HN 0.487 nan 8.240 nan 0.000 0.444 24 F N 1.356 121.342 119.950 0.059 0.000 2.051 24 F HA -0.124 4.403 4.527 -0.000 0.000 0.296 24 F C 2.683 178.556 175.800 0.121 0.000 1.122 24 F CA 0.743 58.787 58.000 0.073 0.000 1.201 24 F CB -1.214 37.824 39.000 0.064 0.000 0.978 24 F HN 0.227 nan 8.300 nan 0.000 0.472 25 C N 0.197 119.459 119.300 -0.063 0.000 2.385 25 C HA -0.195 4.265 4.460 -0.000 0.000 0.275 25 C C 2.773 177.757 174.990 -0.010 0.000 1.207 25 C CA 1.777 60.730 59.018 -0.108 0.000 1.760 25 C CB -1.358 26.382 27.740 0.001 0.000 2.051 25 C HN 0.439 nan 8.230 nan 0.000 0.467 26 V N 1.425 121.339 119.914 -0.000 0.000 2.270 26 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 26 V C 2.914 179.048 176.094 0.067 0.000 1.043 26 V CA 2.235 64.554 62.300 0.032 0.000 1.014 26 V CB -1.462 30.373 31.823 0.020 0.000 0.645 26 V HN 0.690 nan 8.190 nan 0.000 0.447 27 A N -0.512 122.331 122.820 0.039 0.000 1.892 27 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 27 A C 2.466 180.081 177.584 0.052 0.000 1.188 27 A CA 2.347 54.416 52.037 0.054 0.000 0.631 27 A CB -0.834 18.203 19.000 0.062 0.000 0.822 27 A HN 0.333 nan 8.150 nan 0.000 0.447 28 V N -2.083 117.793 119.914 -0.063 0.000 2.453 28 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 28 V C 2.085 178.191 176.094 0.021 0.000 1.048 28 V CA 1.692 63.936 62.300 -0.094 0.000 1.049 28 V CB -0.552 31.032 31.823 -0.400 0.000 0.672 28 V HN 0.767 nan 8.190 nan 0.000 0.457 29 W N -0.813 120.441 121.300 -0.076 0.000 2.436 29 W HA -0.012 4.648 4.660 -0.000 0.000 0.284 29 W C 2.386 178.926 176.519 0.035 0.000 1.225 29 W CA 1.385 58.724 57.345 -0.010 0.000 1.271 29 W CB -0.513 28.924 29.460 -0.038 0.000 1.114 29 W HN 0.019 nan 8.180 nan 0.000 0.559 30 V N -0.469 119.589 119.914 0.240 0.000 2.358 30 V HA -0.323 3.796 4.120 -0.000 0.000 0.246 30 V C 1.886 178.071 176.094 0.152 0.000 1.047 30 V CA 1.964 64.360 62.300 0.160 0.000 1.035 30 V CB -0.995 30.898 31.823 0.117 0.000 0.658 30 V HN 0.246 nan 8.190 nan 0.000 0.452 31 Y N -0.111 120.215 120.300 0.043 0.000 2.097 31 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 31 Y C 2.596 178.509 175.900 0.021 0.000 1.152 31 Y CA 2.500 60.614 58.100 0.023 0.000 1.136 31 Y CB -0.182 38.277 38.460 -0.002 0.000 0.975 31 Y HN 0.158 nan 8.280 nan 0.000 0.498 32 M N 0.092 119.750 119.600 0.097 0.000 2.082 32 M HA -0.245 4.235 4.480 -0.000 0.000 0.258 32 M C 2.196 178.509 176.300 0.021 0.000 1.069 32 M CA 2.306 57.590 55.300 -0.027 0.000 1.102 32 M CB -0.549 31.979 32.600 -0.120 0.000 1.336 32 M HN 0.461 nan 8.290 nan 0.000 0.404 33 A N -0.735 122.184 122.820 0.166 0.000 2.067 33 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 33 A C 1.846 179.624 177.584 0.323 0.000 1.158 33 A CA 2.027 54.290 52.037 0.376 0.000 0.661 33 A CB -0.729 18.433 19.000 0.270 0.000 0.801 33 A HN 0.744 nan 8.150 nan 0.000 0.452 34 T N -5.983 108.625 114.554 0.090 0.000 3.009 34 T HA 0.160 4.510 4.350 -0.000 0.000 0.267 34 T C 0.897 175.548 174.700 -0.083 0.000 0.942 34 T CA 0.002 62.126 62.100 0.041 0.000 0.883 34 T CB 0.201 69.086 68.868 0.029 0.000 1.192 34 T HN 0.241 nan 8.240 nan 0.000 0.524 35 Q N 1.093 120.731 119.800 -0.270 0.000 2.155 35 Q HA 0.432 4.772 4.340 -0.000 0.000 0.220 35 Q C 1.176 176.938 176.000 -0.397 0.000 0.819 35 Q CA 0.082 55.658 55.803 -0.379 0.000 1.032 35 Q CB 0.887 29.261 28.738 -0.608 0.000 1.151 35 Q HN 0.864 nan 8.270 nan 0.000 0.487 36 I N -5.353 115.045 120.570 -0.286 0.000 4.225 36 I HA 0.497 4.667 4.170 -0.000 0.000 0.327 36 I C 0.729 176.764 176.117 -0.137 0.000 1.422 36 I CA -0.021 61.157 61.300 -0.204 0.000 1.150 36 I CB 0.845 38.727 38.000 -0.197 0.000 1.192 36 I HN 0.032 nan 8.210 nan 0.000 0.440 37 G N 2.736 111.462 108.800 -0.123 0.000 2.171 37 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.238 37 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.238 37 G C -0.130 174.670 174.900 -0.166 0.000 1.039 37 G CA -0.047 44.985 45.100 -0.113 0.000 0.759 37 G HN 0.456 nan 8.290 nan 0.000 0.501 38 I N 0.108 120.538 120.570 -0.233 0.000 2.428 38 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 38 I C 0.469 176.289 176.117 -0.495 0.000 1.019 38 I CA -0.635 60.412 61.300 -0.423 0.000 1.351 38 I CB 1.462 39.082 38.000 -0.633 0.000 1.412 38 I HN 0.113 nan 8.210 nan 0.000 0.513 39 E N 5.159 125.095 120.200 -0.441 0.000 2.046 39 E HA 0.143 4.493 4.350 -0.000 0.000 0.279 39 E C -0.166 176.225 176.600 -0.349 0.000 0.989 39 E CA -0.154 56.069 56.400 -0.294 0.000 0.798 39 E CB 0.500 30.109 29.700 -0.151 0.000 1.086 39 E HN 0.393 nan 8.360 nan 0.000 0.399 40 W N 3.262 124.556 121.300 -0.011 0.000 2.476 40 W HA 0.052 4.712 4.660 0.000 0.000 0.281 40 W C 0.527 177.044 176.519 -0.004 0.000 1.230 40 W CA 0.228 57.571 57.345 -0.004 0.000 1.287 40 W CB 0.049 29.508 29.460 -0.001 0.000 1.108 40 W HN 0.619 nan 8.180 nan 0.000 0.567 41 N N 0.284 119.091 118.700 0.179 0.000 2.681 41 N HA -0.138 4.602 4.740 -0.000 0.000 0.259 41 N C -2.127 173.451 175.510 0.114 0.000 1.066 41 N CA 0.451 53.563 53.050 0.104 0.000 0.717 41 N CB -0.699 37.820 38.487 0.054 0.000 0.885 41 N HN 0.009 nan 8.380 nan 0.000 0.547 42 P HA 0.153 nan 4.420 nan 0.000 0.286 42 P C -0.153 177.175 177.300 0.047 0.000 1.293 42 P CA -0.478 62.669 63.100 0.079 0.000 0.770 42 P CB 0.542 32.282 31.700 0.066 0.000 1.206 43 S N -0.217 115.500 115.700 0.029 0.000 2.548 43 S HA 0.201 4.671 4.470 -0.000 0.000 0.277 43 S C -1.555 173.055 174.600 0.017 0.000 1.315 43 S CA -1.272 56.939 58.200 0.019 0.000 1.050 43 S CB -0.060 63.146 63.200 0.011 0.000 0.918 43 S HN 0.204 nan 8.310 nan 0.000 0.497 44 P HA -0.002 nan 4.420 nan 0.000 0.221 44 P C -0.144 177.163 177.300 0.011 0.000 1.150 44 P CA 0.273 63.381 63.100 0.013 0.000 0.800 44 P CB -0.036 31.669 31.700 0.009 0.000 0.787 45 V N 0.723 120.642 119.914 0.008 0.000 2.555 45 V HA 0.046 4.166 4.120 -0.000 0.000 0.299 45 V C 1.869 177.967 176.094 0.007 0.000 1.012 45 V CA 1.945 64.249 62.300 0.007 0.000 1.180 45 V CB -1.007 30.818 31.823 0.004 0.000 0.887 45 V HN 0.602 nan 8.190 nan 0.000 0.476 46 G N 5.147 113.951 108.800 0.007 0.000 2.284 46 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.261 46 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.261 46 G C 0.895 175.800 174.900 0.008 0.000 0.997 46 G CA 0.942 46.046 45.100 0.007 0.000 0.621 46 G HN 0.915 nan 8.290 nan 0.000 0.534 47 R N -0.971 119.535 120.500 0.011 0.000 2.287 47 R HA 0.627 4.967 4.340 -0.000 0.000 0.197 47 R C 0.662 176.971 176.300 0.016 0.000 0.900 47 R CA 0.424 56.532 56.100 0.013 0.000 1.052 47 R CB 0.332 30.641 30.300 0.015 0.000 1.117 47 R HN 0.362 nan 8.270 nan 0.000 0.568 48 V N 2.243 122.167 119.914 0.017 0.000 2.472 48 V HA 0.303 4.423 4.120 -0.000 0.000 0.290 48 V C -0.443 175.664 176.094 0.021 0.000 1.037 48 V CA -0.550 61.762 62.300 0.019 0.000 0.908 48 V CB 1.813 33.647 31.823 0.020 0.000 0.985 48 V HN 0.294 nan 8.190 nan 0.000 0.454 49 T N 6.960 121.528 114.554 0.023 0.000 2.747 49 T HA 0.331 4.681 4.350 -0.000 0.000 0.301 49 T C -2.282 172.438 174.700 0.034 0.000 0.952 49 T CA -0.845 61.271 62.100 0.026 0.000 0.983 49 T CB 0.649 69.531 68.868 0.023 0.000 0.930 49 T HN 0.481 nan 8.240 nan 0.000 0.494 50 P HA 0.183 nan 4.420 nan 0.000 0.265 50 P C -0.150 177.191 177.300 0.069 0.000 1.193 50 P CA -0.201 62.934 63.100 0.058 0.000 0.765 50 P CB 0.611 32.349 31.700 0.062 0.000 0.823 51 K N 2.028 122.482 120.400 0.090 0.000 2.208 51 K HA 0.212 4.532 4.320 -0.000 0.000 0.247 51 K C -0.240 176.439 176.600 0.131 0.000 0.953 51 K CA -0.756 55.583 56.287 0.087 0.000 0.837 51 K CB 1.054 33.598 32.500 0.073 0.000 1.131 51 K HN 0.330 nan 8.250 nan 0.000 0.431 52 E N 3.454 123.695 120.200 0.068 0.000 2.417 52 E HA -0.100 4.250 4.350 -0.000 0.000 0.261 52 E C 0.328 176.940 176.600 0.019 0.000 1.000 52 E CA 0.305 56.705 56.400 0.001 0.000 0.919 52 E CB 0.272 29.933 29.700 -0.064 0.000 0.955 52 E HN 0.688 nan 8.360 nan 0.000 0.455 53 W N 4.331 125.632 121.300 0.001 0.000 2.871 53 W HA 0.161 4.821 4.660 -0.000 0.000 0.267 53 W C 0.741 177.261 176.519 0.001 0.000 1.180 53 W CA -0.431 56.914 57.345 0.001 0.000 1.463 53 W CB -0.113 29.347 29.460 0.001 0.000 0.966 53 W HN 0.307 nan 8.180 nan 0.000 0.605 54 R N 0.000 119.635 120.500 -1.442 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.374 56.100 -1.210 0.000 0.921 54 R CB 0.000 29.526 30.300 -1.289 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535