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 2ein_1_K 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 0.000 177.557 177.584 -0.045 0.000 1.274 6 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 6 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 7 P HA 0.340 nan 4.420 nan 0.000 0.263 7 P C -0.754 176.480 177.300 -0.111 0.000 1.195 7 P CA 0.461 63.511 63.100 -0.084 0.000 0.762 7 P CB 0.608 32.247 31.700 -0.101 0.000 0.799 8 D N 1.272 121.604 120.400 -0.114 0.000 2.529 8 D HA 0.058 4.698 4.640 0.000 0.000 0.273 8 D C 1.035 177.221 176.300 -0.190 0.000 1.197 8 D CA -0.882 53.038 54.000 -0.134 0.000 1.070 8 D CB 0.031 40.745 40.800 -0.144 0.000 1.134 8 D HN 0.261 nan 8.370 nan 0.000 0.590 9 F N 0.190 119.946 119.950 -0.324 0.000 2.087 9 F HA -0.320 4.207 4.527 0.000 0.000 0.299 9 F C 2.214 177.917 175.800 -0.161 0.000 1.100 9 F CA 1.935 59.781 58.000 -0.258 0.000 1.226 9 F CB -0.016 38.885 39.000 -0.165 0.000 0.983 9 F HN 0.302 nan 8.300 nan 0.000 0.479 10 H N -0.234 119.021 119.070 0.309 0.000 2.389 10 H HA -0.117 4.439 4.556 0.000 0.000 0.299 10 H C 1.942 177.296 175.328 0.043 0.000 1.081 10 H CA 1.401 57.578 56.048 0.216 0.000 1.345 10 H CB -0.989 28.873 29.762 0.166 0.000 1.393 10 H HN 0.370 nan 8.280 nan 0.000 0.520 11 D N 1.396 121.815 120.400 0.031 0.000 2.097 11 D HA -0.102 4.538 4.640 0.000 0.000 0.195 11 D C 2.037 178.270 176.300 -0.113 0.000 0.989 11 D CA 0.945 54.928 54.000 -0.029 0.000 0.827 11 D CB 0.063 40.827 40.800 -0.061 0.000 0.966 11 D HN 0.378 nan 8.370 nan 0.000 0.456 12 K N -0.140 120.082 120.400 -0.296 0.000 2.002 12 K HA -0.136 4.184 4.320 0.000 0.000 0.209 12 K C 1.593 177.976 176.600 -0.362 0.000 1.048 12 K CA 1.144 57.127 56.287 -0.507 0.000 0.930 12 K CB -0.086 31.745 32.500 -1.114 0.000 0.714 12 K HN 0.229 nan 8.250 nan 0.000 0.438 13 Y N -0.491 119.680 120.300 -0.215 0.000 2.481 13 Y HA 0.272 4.822 4.550 0.000 0.000 0.247 13 Y C 1.899 177.793 175.900 -0.009 0.000 1.151 13 Y CA -0.521 57.467 58.100 -0.186 0.000 1.238 13 Y CB -0.498 37.685 38.460 -0.461 0.000 1.179 13 Y HN 0.064 nan 8.280 nan 0.000 0.524 14 G N 1.436 110.350 108.800 0.189 0.000 2.587 14 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 14 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 14 G C 1.649 176.624 174.900 0.126 0.000 1.240 14 G CA 1.336 46.548 45.100 0.187 0.000 0.794 14 G HN 0.354 nan 8.290 nan 0.000 0.580 15 N N 1.451 120.204 118.700 0.089 0.000 2.192 15 N HA -0.177 4.563 4.740 0.000 0.000 0.188 15 N C 2.478 178.027 175.510 0.065 0.000 1.013 15 N CA 1.316 54.405 53.050 0.064 0.000 0.863 15 N CB -0.278 38.237 38.487 0.047 0.000 0.990 15 N HN 0.386 nan 8.380 nan 0.000 0.430 16 A N 1.334 124.201 122.820 0.078 0.000 1.841 16 A HA -0.054 4.266 4.320 0.000 0.000 0.214 16 A C 2.592 180.209 177.584 0.055 0.000 1.195 16 A CA 1.147 53.218 52.037 0.057 0.000 0.611 16 A CB -0.951 18.079 19.000 0.050 0.000 0.835 16 A HN 0.081 nan 8.150 nan 0.000 0.443 17 V N -0.165 119.800 119.914 0.085 0.000 2.380 17 V HA -0.251 3.869 4.120 0.000 0.000 0.251 17 V C 2.504 178.642 176.094 0.073 0.000 1.063 17 V CA 2.112 64.464 62.300 0.087 0.000 1.055 17 V CB -0.772 31.146 31.823 0.158 0.000 0.657 17 V HN 0.589 nan 8.190 nan 0.000 0.455 18 L N 0.519 121.787 121.223 0.074 0.000 1.948 18 L HA -0.056 4.284 4.340 0.000 0.000 0.212 18 L C 2.500 179.403 176.870 0.054 0.000 1.074 18 L CA 2.508 57.383 54.840 0.058 0.000 0.753 18 L CB -1.206 40.883 42.059 0.050 0.000 0.888 18 L HN 0.216 nan 8.230 nan 0.000 0.432 19 A N -0.528 122.322 122.820 0.050 0.000 1.859 19 A HA -0.315 4.005 4.320 0.000 0.000 0.218 19 A C 2.431 180.049 177.584 0.056 0.000 1.209 19 A CA 3.186 55.251 52.037 0.047 0.000 0.639 19 A CB -1.596 17.428 19.000 0.040 0.000 0.835 19 A HN 0.714 nan 8.150 nan 0.000 0.450 20 S N -0.714 115.015 115.700 0.048 0.000 2.474 20 S HA 0.098 4.568 4.470 0.000 0.000 0.235 20 S C 1.807 176.454 174.600 0.078 0.000 0.997 20 S CA 1.233 59.463 58.200 0.050 0.000 0.949 20 S CB -0.746 62.460 63.200 0.010 0.000 0.766 20 S HN 0.773 nan 8.310 nan 0.000 0.517 21 G N 1.208 110.056 108.800 0.080 0.000 2.396 21 G HA2 0.255 4.215 3.960 0.000 0.000 0.214 21 G HA3 0.255 4.215 3.960 0.000 0.000 0.214 21 G C 1.610 176.611 174.900 0.168 0.000 1.166 21 G CA 0.470 45.641 45.100 0.117 0.000 0.793 21 G HN 0.698 nan 8.290 nan 0.000 0.533 22 A N 0.577 123.465 122.820 0.113 0.000 1.841 22 A HA 0.002 4.322 4.320 0.000 0.000 0.214 22 A C 2.492 180.148 177.584 0.119 0.000 1.195 22 A CA 2.464 54.557 52.037 0.094 0.000 0.611 22 A CB -1.198 17.836 19.000 0.057 0.000 0.835 22 A HN 0.251 nan 8.150 nan 0.000 0.443 23 T N -0.504 114.122 114.554 0.120 0.000 2.620 23 T HA -0.243 4.107 4.350 0.000 0.000 0.267 23 T C 1.610 176.423 174.700 0.189 0.000 1.044 23 T CA 2.033 64.210 62.100 0.128 0.000 1.161 23 T CB -0.498 68.439 68.868 0.115 0.000 0.862 23 T HN 0.499 nan 8.240 nan 0.000 0.438 24 F N 0.664 120.647 119.950 0.055 0.000 2.134 24 F HA -0.123 4.404 4.527 0.000 0.000 0.299 24 F C 2.658 178.528 175.800 0.117 0.000 1.097 24 F CA 0.808 58.848 58.000 0.068 0.000 1.264 24 F CB -0.879 38.154 39.000 0.054 0.000 1.001 24 F HN 0.236 nan 8.300 nan 0.000 0.479 25 C N -0.179 119.214 119.300 0.155 0.000 2.413 25 C HA -0.155 4.305 4.460 0.000 0.000 0.278 25 C C 2.806 177.879 174.990 0.138 0.000 1.224 25 C CA 1.583 60.666 59.018 0.108 0.000 1.732 25 C CB -1.261 26.542 27.740 0.104 0.000 2.050 25 C HN 0.415 nan 8.230 nan 0.000 0.463 26 V N 1.608 121.579 119.914 0.095 0.000 2.252 26 V HA -0.247 3.873 4.120 0.000 0.000 0.249 26 V C 2.805 178.963 176.094 0.107 0.000 1.056 26 V CA 2.526 64.885 62.300 0.098 0.000 1.022 26 V CB -1.436 30.424 31.823 0.063 0.000 0.641 26 V HN 0.720 nan 8.190 nan 0.000 0.445 27 A N -0.597 122.260 122.820 0.061 0.000 1.859 27 A HA -0.230 4.090 4.320 0.000 0.000 0.217 27 A C 2.469 180.056 177.584 0.005 0.000 1.198 27 A CA 2.410 54.470 52.037 0.039 0.000 0.629 27 A CB -1.007 18.013 19.000 0.033 0.000 0.830 27 A HN 0.393 nan 8.150 nan 0.000 0.446 28 V N -1.855 117.974 119.914 -0.141 0.000 2.515 28 V HA -0.198 3.922 4.120 0.000 0.000 0.250 28 V C 2.079 178.099 176.094 -0.123 0.000 1.058 28 V CA 1.948 64.123 62.300 -0.209 0.000 1.064 28 V CB -0.621 30.892 31.823 -0.518 0.000 0.675 28 V HN 0.723 nan 8.190 nan 0.000 0.461 29 W N -0.453 120.805 121.300 -0.069 0.000 2.407 29 W HA -0.045 4.615 4.660 -0.000 0.000 0.305 29 W C 2.524 179.069 176.519 0.043 0.000 1.196 29 W CA 1.927 59.270 57.345 -0.003 0.000 1.311 29 W CB -0.824 28.626 29.460 -0.017 0.000 1.135 29 W HN 0.019 nan 8.180 nan 0.000 0.514 30 V N -0.280 119.758 119.914 0.206 0.000 2.332 30 V HA -0.347 3.773 4.120 0.000 0.000 0.248 30 V C 1.859 178.023 176.094 0.117 0.000 1.055 30 V CA 2.157 64.538 62.300 0.136 0.000 1.038 30 V CB -1.083 30.805 31.823 0.108 0.000 0.651 30 V HN 0.280 nan 8.190 nan 0.000 0.450 31 Y N -0.167 120.128 120.300 -0.008 0.000 2.133 31 Y HA -0.259 4.291 4.550 0.000 0.000 0.287 31 Y C 2.583 178.463 175.900 -0.032 0.000 1.134 31 Y CA 2.346 60.432 58.100 -0.023 0.000 1.133 31 Y CB -0.246 38.186 38.460 -0.048 0.000 0.987 31 Y HN 0.150 nan 8.280 nan 0.000 0.502 32 M N 0.229 119.885 119.600 0.093 0.000 2.144 32 M HA -0.250 4.230 4.480 0.000 0.000 0.260 32 M C 2.102 178.379 176.300 -0.039 0.000 1.067 32 M CA 2.220 57.487 55.300 -0.054 0.000 1.095 32 M CB -0.563 31.912 32.600 -0.209 0.000 1.365 32 M HN 0.494 nan 8.290 nan 0.000 0.406 33 A N -0.442 122.421 122.820 0.073 0.000 1.930 33 A HA -0.133 4.187 4.320 0.000 0.000 0.217 33 A C 1.995 179.722 177.584 0.238 0.000 1.175 33 A CA 2.210 54.412 52.037 0.275 0.000 0.627 33 A CB -0.829 18.295 19.000 0.207 0.000 0.815 33 A HN 0.719 nan 8.150 nan 0.000 0.443 34 T N -5.252 109.320 114.554 0.030 0.000 2.975 34 T HA 0.151 4.501 4.350 0.000 0.000 0.257 34 T C 1.117 175.733 174.700 -0.141 0.000 1.003 34 T CA 0.171 62.265 62.100 -0.010 0.000 0.932 34 T CB 0.233 69.094 68.868 -0.012 0.000 1.087 34 T HN 0.293 nan 8.240 nan 0.000 0.512 35 Q N 1.047 120.629 119.800 -0.364 0.000 2.219 35 Q HA 0.400 4.740 4.340 0.000 0.000 0.209 35 Q C 1.375 177.126 176.000 -0.415 0.000 0.854 35 Q CA 0.166 55.682 55.803 -0.479 0.000 0.960 35 Q CB 0.644 28.854 28.738 -0.879 0.000 1.116 35 Q HN 0.843 nan 8.270 nan 0.000 0.500 36 I N -4.659 115.728 120.570 -0.305 0.000 4.050 36 I HA 0.500 4.670 4.170 0.000 0.000 0.327 36 I C 0.698 176.738 176.117 -0.128 0.000 1.473 36 I CA -0.113 61.071 61.300 -0.193 0.000 1.124 36 I CB 0.579 38.480 38.000 -0.165 0.000 1.129 36 I HN 0.013 nan 8.210 nan 0.000 0.428 37 G N 2.633 111.364 108.800 -0.115 0.000 2.248 37 G HA2 -0.206 3.754 3.960 0.000 0.000 0.263 37 G HA3 -0.206 3.754 3.960 0.000 0.000 0.263 37 G C -0.177 174.642 174.900 -0.135 0.000 1.082 37 G CA -0.172 44.869 45.100 -0.097 0.000 0.863 37 G HN 0.467 nan 8.290 nan 0.000 0.495 38 I N 0.150 120.610 120.570 -0.183 0.000 2.342 38 I HA 0.289 4.459 4.170 0.000 0.000 0.291 38 I C 0.470 176.355 176.117 -0.386 0.000 1.010 38 I CA -0.672 60.423 61.300 -0.342 0.000 1.308 38 I CB 1.439 39.145 38.000 -0.491 0.000 1.400 38 I HN 0.168 nan 8.210 nan 0.000 0.488 39 E N 5.539 125.531 120.200 -0.347 0.000 2.105 39 E HA 0.091 4.441 4.350 0.000 0.000 0.285 39 E C -0.167 176.252 176.600 -0.301 0.000 1.055 39 E CA 0.013 56.276 56.400 -0.229 0.000 0.843 39 E CB 0.459 30.082 29.700 -0.128 0.000 1.067 39 E HN 0.376 nan 8.360 nan 0.000 0.398 40 W N 3.318 124.607 121.300 -0.018 0.000 2.658 40 W HA 0.090 4.750 4.660 0.000 0.000 0.263 40 W C 0.554 177.067 176.519 -0.009 0.000 1.274 40 W CA 0.228 57.567 57.345 -0.010 0.000 1.343 40 W CB -0.020 29.436 29.460 -0.007 0.000 1.106 40 W HN 0.675 nan 8.180 nan 0.000 0.615 41 N N 0.424 119.219 118.700 0.158 0.000 2.696 41 N HA -0.147 4.593 4.740 0.000 0.000 0.256 41 N C -2.268 173.306 175.510 0.107 0.000 1.031 41 N CA 0.355 53.461 53.050 0.093 0.000 0.730 41 N CB -0.632 37.883 38.487 0.047 0.000 0.894 41 N HN -0.022 nan 8.380 nan 0.000 0.544 42 P HA 0.119 nan 4.420 nan 0.000 0.277 42 P C -0.265 177.061 177.300 0.044 0.000 1.276 42 P CA -0.470 62.676 63.100 0.077 0.000 0.788 42 P CB 0.598 32.335 31.700 0.062 0.000 1.114 43 S N 0.243 115.960 115.700 0.028 0.000 2.516 43 S HA 0.120 4.590 4.470 0.000 0.000 0.282 43 S C -1.472 173.135 174.600 0.013 0.000 1.286 43 S CA -0.979 57.230 58.200 0.016 0.000 1.066 43 S CB -0.398 62.808 63.200 0.009 0.000 0.884 43 S HN 0.177 nan 8.310 nan 0.000 0.491 44 P HA -0.034 nan 4.420 nan 0.000 0.220 44 P C -0.052 177.252 177.300 0.006 0.000 1.148 44 P CA 0.344 63.448 63.100 0.007 0.000 0.803 44 P CB -0.015 31.685 31.700 0.001 0.000 0.782 45 V N 0.249 120.165 119.914 0.004 0.000 2.644 45 V HA 0.084 4.204 4.120 0.000 0.000 0.305 45 V C 1.884 177.980 176.094 0.004 0.000 1.053 45 V CA 1.857 64.160 62.300 0.004 0.000 1.186 45 V CB -0.643 31.181 31.823 0.002 0.000 0.895 45 V HN 0.575 nan 8.190 nan 0.000 0.490 46 G N 4.776 113.579 108.800 0.005 0.000 2.257 46 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 46 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 46 G C 0.988 175.891 174.900 0.005 0.000 0.984 46 G CA 1.176 46.278 45.100 0.004 0.000 0.626 46 G HN 0.935 nan 8.290 nan 0.000 0.540 47 R N -1.153 119.351 120.500 0.007 0.000 2.243 47 R HA 0.590 4.930 4.340 0.000 0.000 0.193 47 R C 0.801 177.107 176.300 0.011 0.000 0.933 47 R CA 0.415 56.520 56.100 0.008 0.000 1.105 47 R CB 0.260 30.565 30.300 0.009 0.000 1.169 47 R HN 0.327 nan 8.270 nan 0.000 0.599 48 V N 2.294 122.215 119.914 0.011 0.000 2.644 48 V HA 0.280 4.400 4.120 0.000 0.000 0.295 48 V C -0.311 175.793 176.094 0.016 0.000 1.053 48 V CA -0.345 61.963 62.300 0.013 0.000 0.987 48 V CB 1.727 33.557 31.823 0.012 0.000 1.006 48 V HN 0.298 nan 8.190 nan 0.000 0.472 49 T N 5.858 120.424 114.554 0.019 0.000 2.743 49 T HA 0.370 4.720 4.350 0.000 0.000 0.292 49 T C -2.385 172.334 174.700 0.032 0.000 0.972 49 T CA -0.889 61.225 62.100 0.023 0.000 0.967 49 T CB 1.012 69.893 68.868 0.021 0.000 0.926 49 T HN 0.507 nan 8.240 nan 0.000 0.459 50 P HA 0.171 nan 4.420 nan 0.000 0.261 50 P C -0.326 177.019 177.300 0.075 0.000 1.203 50 P CA -0.080 63.053 63.100 0.056 0.000 0.767 50 P CB 0.397 32.133 31.700 0.059 0.000 0.785 51 K N 2.623 123.078 120.400 0.092 0.000 2.164 51 K HA 0.193 4.513 4.320 0.000 0.000 0.258 51 K C 0.039 176.743 176.600 0.174 0.000 0.951 51 K CA -0.727 55.621 56.287 0.101 0.000 0.844 51 K CB 0.950 33.497 32.500 0.077 0.000 1.099 51 K HN 0.309 nan 8.250 nan 0.000 0.435 52 E N 3.517 123.792 120.200 0.125 0.000 2.452 52 E HA -0.117 4.233 4.350 0.000 0.000 0.261 52 E C 0.242 176.941 176.600 0.165 0.000 0.987 52 E CA 0.460 56.917 56.400 0.095 0.000 0.926 52 E CB 0.317 30.008 29.700 -0.015 0.000 0.934 52 E HN 0.736 nan 8.360 nan 0.000 0.452 53 W N 2.882 124.182 121.300 0.001 0.000 2.942 53 W HA 0.237 4.897 4.660 0.000 0.000 0.260 53 W C 0.736 177.255 176.519 0.000 0.000 1.101 53 W CA -0.460 56.886 57.345 0.000 0.000 1.436 53 W CB 0.061 29.522 29.460 0.001 0.000 0.883 53 W HN 0.248 nan 8.180 nan 0.000 0.646 54 R N 0.000 120.040 120.500 -0.767 0.000 2.786 54 R HA 0.000 4.340 4.340 0.000 0.000 0.208 54 R CA 0.000 55.678 56.100 -0.704 0.000 0.921 54 R CB 0.000 29.585 30.300 -1.191 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535