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 2v47_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.852 176.870 -0.030 0.000 1.165 9 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 9 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 10 L N 3.960 125.162 121.223 -0.036 0.000 2.305 10 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 10 L C -0.434 176.403 176.870 -0.055 0.000 1.085 10 L CA -0.246 54.567 54.840 -0.045 0.000 0.813 10 L CB 0.849 42.880 42.059 -0.047 0.000 1.157 10 L HN 0.398 nan 8.230 nan 0.000 0.436 11 L N 3.543 124.730 121.223 -0.060 0.000 2.354 11 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 11 L C -0.152 176.667 176.870 -0.086 0.000 1.008 11 L CA -0.405 54.394 54.840 -0.068 0.000 0.819 11 L CB 2.532 44.560 42.059 -0.051 0.000 1.339 11 L HN 0.660 nan 8.230 nan 0.000 0.420 12 E N 1.536 121.674 120.200 -0.104 0.000 2.316 12 E HA 0.227 4.577 4.350 -0.000 0.000 0.254 12 E C -1.193 175.397 176.600 -0.017 0.000 0.902 12 E CA -0.484 55.847 56.400 -0.114 0.000 0.801 12 E CB 1.039 30.584 29.700 -0.257 0.000 1.270 12 E HN 0.359 nan 8.360 nan 0.000 0.414 13 C N 2.588 121.916 119.300 0.047 0.000 2.629 13 C HA 0.363 4.823 4.460 -0.000 0.000 0.410 13 C C 0.978 176.218 174.990 0.418 0.000 1.339 13 C CA 0.016 59.131 59.018 0.162 0.000 1.810 13 C CB -0.044 27.715 27.740 0.032 0.000 2.549 13 C HN 0.713 nan 8.230 nan 0.000 0.589 14 T N 1.327 116.114 114.554 0.390 0.000 2.875 14 T HA 0.166 4.516 4.350 -0.000 0.000 0.284 14 T C 0.833 175.498 174.700 -0.059 0.000 0.995 14 T CA -0.302 61.951 62.100 0.255 0.000 1.060 14 T CB 0.738 69.767 68.868 0.270 0.000 0.967 14 T HN 0.869 nan 8.240 nan 0.000 0.476 15 E N 2.482 122.505 120.200 -0.295 0.000 2.485 15 E HA 0.072 4.422 4.350 -0.000 0.000 0.194 15 E C 0.341 176.745 176.600 -0.328 0.000 1.098 15 E CA 0.055 56.072 56.400 -0.638 0.000 0.878 15 E CB -1.073 28.381 29.700 -0.410 0.000 0.939 15 E HN 0.950 nan 8.360 nan 0.000 0.503 16 C N 0.484 119.675 119.300 -0.182 0.000 0.917 16 C HA -0.164 4.296 4.460 -0.000 0.000 0.136 16 C C 0.534 175.473 174.990 -0.086 0.000 0.477 16 C CA -0.018 58.941 59.018 -0.097 0.000 2.550 16 C CB -1.272 26.419 27.740 -0.082 0.000 2.654 16 C HN 0.616 nan 8.230 nan 0.000 0.793 17 K N 0.644 121.012 120.400 -0.054 0.000 3.274 17 K HA -0.206 4.114 4.320 -0.000 0.000 0.300 17 K C 0.822 177.389 176.600 -0.054 0.000 1.230 17 K CA 2.029 58.290 56.287 -0.043 0.000 0.884 17 K CB -0.728 31.751 32.500 -0.035 0.000 1.242 17 K HN 0.954 nan 8.250 nan 0.000 0.467 18 R N -0.203 120.249 120.500 -0.080 0.000 2.926 18 R HA 0.474 4.814 4.340 -0.000 0.000 0.106 18 R C 0.819 177.050 176.300 -0.114 0.000 0.788 18 R CA -0.272 55.776 56.100 -0.087 0.000 0.536 18 R CB 0.430 30.668 30.300 -0.103 0.000 0.665 18 R HN 0.296 nan 8.270 nan 0.000 0.348 19 R N 0.349 120.755 120.500 -0.158 0.000 2.844 19 R HA 0.402 4.742 4.340 -0.000 0.000 0.264 19 R C -0.614 175.462 176.300 -0.373 0.000 1.077 19 R CA -0.571 55.386 56.100 -0.238 0.000 0.953 19 R CB 0.968 31.198 30.300 -0.116 0.000 1.272 19 R HN 0.706 nan 8.270 nan 0.000 0.447 20 N N -1.654 116.751 118.700 -0.491 0.000 6.190 20 N HA -0.256 4.484 4.740 -0.000 0.000 0.396 20 N C -1.573 173.459 175.510 -0.796 0.000 1.008 20 N CA 1.114 53.910 53.050 -0.423 0.000 2.116 20 N CB -0.109 38.321 38.487 -0.094 0.000 0.691 20 N HN 0.518 nan 8.380 nan 0.000 0.575 21 Y N -2.005 118.350 120.300 0.093 0.000 2.744 21 Y HA 0.629 5.179 4.550 -0.000 0.000 0.330 21 Y C 0.535 176.443 175.900 0.013 0.000 1.263 21 Y CA -0.110 58.037 58.100 0.078 0.000 1.065 21 Y CB 0.852 39.325 38.460 0.023 0.000 1.306 21 Y HN 0.604 nan 8.280 nan 0.000 0.459 22 A N -0.425 122.398 122.820 0.004 0.000 2.013 22 A HA 0.341 4.661 4.320 -0.000 0.000 0.204 22 A C 0.530 178.001 177.584 -0.189 0.000 1.262 22 A CA 0.851 52.677 52.037 -0.351 0.000 0.800 22 A CB -0.671 17.594 19.000 -1.226 0.000 0.909 22 A HN 1.462 nan 8.150 nan 0.000 0.472 23 T N -0.597 113.886 114.554 -0.117 0.000 1.803 23 T HA -0.108 4.242 4.350 -0.000 0.000 0.613 23 T C -0.256 174.377 174.700 -0.113 0.000 0.923 23 T CA 0.992 63.035 62.100 -0.096 0.000 3.257 23 T CB -1.498 67.334 68.868 -0.061 0.000 1.901 23 T HN 0.559 nan 8.240 nan 0.000 0.423 24 E N 2.637 122.773 120.200 -0.108 0.000 4.092 24 E HA 0.667 5.017 4.350 -0.000 0.000 0.295 24 E C 0.261 176.822 176.600 -0.065 0.000 0.821 24 E CA -0.653 55.692 56.400 -0.091 0.000 1.543 24 E CB 0.608 30.247 29.700 -0.102 0.000 2.143 24 E HN 0.899 nan 8.360 nan 0.000 0.465 25 K N 0.517 120.884 120.400 -0.055 0.000 2.663 25 K HA 0.195 4.515 4.320 -0.000 0.000 0.267 25 K C -1.214 175.366 176.600 -0.033 0.000 1.004 25 K CA -0.309 55.953 56.287 -0.042 0.000 0.947 25 K CB 0.848 33.326 32.500 -0.036 0.000 1.372 25 K HN 0.181 nan 8.250 nan 0.000 0.411 26 N N 1.881 120.563 118.700 -0.029 0.000 2.786 26 N HA 0.472 5.212 4.740 -0.000 0.000 0.315 26 N C -0.340 175.159 175.510 -0.018 0.000 1.359 26 N CA -0.537 52.500 53.050 -0.022 0.000 0.846 26 N CB 0.340 38.816 38.487 -0.020 0.000 1.117 26 N HN 0.508 nan 8.380 nan 0.000 0.541 27 K N 0.015 120.407 120.400 -0.014 0.000 2.702 27 K HA 0.212 4.532 4.320 -0.000 0.000 0.182 27 K C 0.499 177.093 176.600 -0.010 0.000 1.167 27 K CA -0.250 56.030 56.287 -0.012 0.000 1.128 27 K CB 1.204 33.698 32.500 -0.010 0.000 0.838 27 K HN 0.511 nan 8.250 nan 0.000 0.491 28 R N 1.337 121.830 120.500 -0.011 0.000 3.602 28 R HA -0.395 3.945 4.340 -0.000 0.000 0.534 28 R C 1.372 177.668 176.300 -0.007 0.000 0.243 28 R CA 2.494 58.589 56.100 -0.009 0.000 1.577 28 R CB -0.935 29.359 30.300 -0.011 0.000 0.837 28 R HN 0.224 nan 8.270 nan 0.000 0.592 29 N N -0.218 118.478 118.700 -0.007 0.000 2.122 29 N HA -0.152 4.588 4.740 -0.000 0.000 0.199 29 N C 0.090 175.598 175.510 -0.004 0.000 1.007 29 N CA 2.090 55.137 53.050 -0.005 0.000 0.892 29 N CB -0.627 37.856 38.487 -0.005 0.000 1.050 29 N HN 0.462 nan 8.380 nan 0.000 0.468 30 T N 3.772 118.323 114.554 -0.005 0.000 2.759 30 T HA 0.082 4.432 4.350 -0.000 0.000 0.273 30 T C -2.348 172.349 174.700 -0.004 0.000 0.938 30 T CA -0.749 61.348 62.100 -0.004 0.000 1.197 30 T CB 0.314 69.179 68.868 -0.005 0.000 0.887 30 T HN 0.116 nan 8.240 nan 0.000 0.540 31 P HA -0.200 nan 4.420 nan 0.000 0.094 31 P C -0.075 177.224 177.300 -0.001 0.000 0.730 31 P CA 0.723 63.823 63.100 -0.001 0.000 1.053 31 P CB -0.166 31.534 31.700 -0.000 0.000 1.671 32 N N 2.192 120.891 118.700 -0.002 0.000 3.124 32 N HA 0.547 5.287 4.740 -0.000 0.000 0.350 32 N C -0.963 174.547 175.510 -0.001 0.000 1.411 32 N CA -0.478 52.571 53.050 -0.003 0.000 0.729 32 N CB 0.894 39.378 38.487 -0.006 0.000 1.379 32 N HN -0.092 nan 8.380 nan 0.000 0.599 33 K N -0.072 120.327 120.400 -0.001 0.000 6.750 33 K HA -0.147 4.173 4.320 -0.000 0.000 0.600 33 K C -0.717 175.886 176.600 0.005 0.000 2.563 33 K CA 0.455 56.742 56.287 0.001 0.000 2.004 33 K CB -1.158 31.343 32.500 0.001 0.000 2.501 33 K HN 0.808 nan 8.250 nan 0.000 0.183 34 L N -0.853 120.374 121.223 0.007 0.000 3.660 34 L HA -0.263 4.077 4.340 -0.000 0.000 0.440 34 L C 0.514 177.392 176.870 0.014 0.000 1.262 34 L CA 1.030 55.877 54.840 0.011 0.000 0.837 34 L CB -0.937 41.129 42.059 0.011 0.000 1.689 34 L HN 0.681 nan 8.230 nan 0.000 0.890 35 E N 2.477 122.684 120.200 0.013 0.000 2.105 35 E HA 0.545 4.895 4.350 -0.000 0.000 0.285 35 E C -0.408 176.207 176.600 0.025 0.000 1.055 35 E CA -0.411 55.997 56.400 0.014 0.000 0.843 35 E CB 0.660 30.363 29.700 0.005 0.000 1.067 35 E HN 0.366 nan 8.360 nan 0.000 0.398 36 L N 1.941 123.183 121.223 0.032 0.000 2.482 36 L HA 0.768 5.108 4.340 -0.000 0.000 0.269 36 L C -0.855 176.050 176.870 0.058 0.000 0.967 36 L CA -1.033 53.838 54.840 0.051 0.000 0.851 36 L CB 1.756 43.845 42.059 0.051 0.000 1.242 36 L HN 0.251 nan 8.230 nan 0.000 0.404 37 R N 1.823 122.365 120.500 0.071 0.000 2.771 37 R HA 0.494 4.834 4.340 -0.000 0.000 0.274 37 R C -0.961 175.410 176.300 0.119 0.000 0.987 37 R CA -0.787 55.357 56.100 0.075 0.000 0.908 37 R CB 2.384 32.708 30.300 0.041 0.000 1.213 37 R HN 0.660 nan 8.270 nan 0.000 0.468 38 K N 1.506 121.994 120.400 0.146 0.000 2.355 38 K HA 0.140 4.460 4.320 -0.000 0.000 0.270 38 K C -1.149 175.587 176.600 0.227 0.000 1.003 38 K CA 0.312 56.732 56.287 0.222 0.000 0.957 38 K CB 0.455 33.095 32.500 0.234 0.000 0.939 38 K HN 0.502 nan 8.250 nan 0.000 0.482 39 Y N 1.335 121.627 120.300 -0.014 0.000 2.725 39 Y HA 0.331 4.881 4.550 -0.000 0.000 0.333 39 Y C -1.631 174.131 175.900 -0.231 0.000 1.242 39 Y CA -1.305 56.673 58.100 -0.202 0.000 1.059 39 Y CB 1.253 39.301 38.460 -0.688 0.000 1.306 39 Y HN 0.678 nan 8.280 nan 0.000 0.454 40 C N 6.891 125.802 119.300 -0.649 0.000 2.319 40 C HA 0.763 5.223 4.460 -0.000 0.000 0.323 40 C C -2.338 172.449 174.990 -0.338 0.000 1.277 40 C CA -1.668 57.115 59.018 -0.392 0.000 1.517 40 C CB 0.240 27.959 27.740 -0.034 0.000 2.206 40 C HN 0.674 nan 8.230 nan 0.000 0.486 41 P HA 0.230 nan 4.420 nan 0.000 0.338 41 P C 0.240 177.678 177.300 0.230 0.000 1.308 41 P CA -0.189 62.960 63.100 0.083 0.000 0.753 41 P CB 0.800 32.565 31.700 0.109 0.000 1.579 42 W N -1.317 119.968 121.300 -0.025 0.000 3.008 42 W HA 0.266 4.926 4.660 -0.000 0.000 0.355 42 W C -0.300 176.209 176.519 -0.016 0.000 1.095 42 W CA -0.437 56.896 57.345 -0.020 0.000 1.738 42 W CB 0.594 30.046 29.460 -0.013 0.000 1.091 42 W HN 0.059 nan 8.180 nan 0.000 0.574 43 C N 3.042 122.444 119.300 0.170 0.000 2.200 43 C HA 0.405 4.865 4.460 -0.000 0.000 0.328 43 C C 0.287 175.297 174.990 0.034 0.000 1.148 43 C CA -0.478 58.569 59.018 0.049 0.000 1.624 43 C CB -1.271 26.488 27.740 0.033 0.000 2.167 43 C HN 0.238 nan 8.230 nan 0.000 0.484 44 R N 3.589 124.086 120.500 -0.005 0.000 2.079 44 R HA -0.143 4.197 4.340 -0.000 0.000 0.288 44 R C 0.351 176.688 176.300 0.062 0.000 1.129 44 R CA 0.638 56.741 56.100 0.005 0.000 1.110 44 R CB -0.347 29.950 30.300 -0.005 0.000 3.018 44 R HN 0.680 nan 8.270 nan 0.000 0.504 45 K N 3.052 123.505 120.400 0.088 0.000 2.544 45 K HA -0.149 4.171 4.320 -0.000 0.000 0.274 45 K C 1.218 177.944 176.600 0.211 0.000 0.962 45 K CA 0.974 57.364 56.287 0.170 0.000 0.946 45 K CB 0.070 32.641 32.500 0.118 0.000 0.905 45 K HN 0.828 nan 8.250 nan 0.000 0.521 46 H N -1.088 118.001 119.070 0.031 0.000 5.104 46 H HA 0.386 4.942 4.556 -0.000 0.000 0.167 46 H C -0.203 175.140 175.328 0.025 0.000 1.341 46 H CA -0.350 55.717 56.048 0.031 0.000 0.513 46 H CB -0.015 29.778 29.762 0.050 0.000 1.576 46 H HN 0.369 nan 8.280 nan 0.000 0.320 47 T N 1.518 115.946 114.554 -0.209 0.000 2.942 47 T HA 0.349 4.699 4.350 -0.000 0.000 0.289 47 T C 1.522 176.375 174.700 0.254 0.000 1.044 47 T CA -0.023 62.097 62.100 0.033 0.000 1.023 47 T CB 2.248 71.007 68.868 -0.182 0.000 1.123 47 T HN 0.477 nan 8.240 nan 0.000 0.512 48 V N -0.875 119.139 119.914 0.168 0.000 3.078 48 V HA 0.052 4.172 4.120 -0.000 0.000 0.265 48 V C 0.549 176.795 176.094 0.253 0.000 1.122 48 V CA 0.655 63.071 62.300 0.194 0.000 1.141 48 V CB -1.890 29.997 31.823 0.107 0.000 0.735 48 V HN 1.002 nan 8.190 nan 0.000 0.498 49 H N 0.107 119.199 119.070 0.037 0.000 3.159 49 H HA -0.063 4.492 4.556 -0.000 0.000 0.288 49 H C 0.562 175.908 175.328 0.030 0.000 0.857 49 H CA 1.269 57.338 56.048 0.035 0.000 1.028 49 H CB -0.192 29.592 29.762 0.037 0.000 1.021 49 H HN 0.505 nan 8.280 nan 0.000 0.708 50 R N 0.575 121.165 120.500 0.149 0.000 3.121 50 R HA 0.241 4.581 4.340 -0.000 0.000 0.242 50 R C 1.153 177.500 176.300 0.078 0.000 1.402 50 R CA -0.217 55.936 56.100 0.089 0.000 1.042 50 R CB 0.214 30.550 30.300 0.060 0.000 1.410 50 R HN 0.760 nan 8.270 nan 0.000 0.494 51 E N 0.689 120.915 120.200 0.044 0.000 2.110 51 E HA 0.041 4.391 4.350 -0.000 0.000 0.220 51 E C 0.034 176.638 176.600 0.007 0.000 0.893 51 E CA 0.459 56.869 56.400 0.018 0.000 1.027 51 E CB -0.550 29.152 29.700 0.004 0.000 1.017 51 E HN 0.167 nan 8.360 nan 0.000 0.522 52 V N 0.415 120.326 119.914 -0.005 0.000 6.349 52 V HA 0.153 4.273 4.120 -0.000 0.000 0.355 52 V C -0.118 175.934 176.094 -0.070 0.000 0.459 52 V CA 0.986 63.269 62.300 -0.029 0.000 1.047 52 V CB -2.629 29.180 31.823 -0.023 0.000 1.089 52 V HN 1.045 nan 8.190 nan 0.000 0.648 53 K N 0.000 120.369 120.400 -0.052 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543