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 3kiy_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.093 176.094 -0.002 0.000 1.182 5 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 5 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 6 R N 0.806 121.305 120.500 -0.002 0.000 2.568 6 R HA 0.501 4.841 4.340 -0.000 0.000 0.288 6 R C 0.259 176.559 176.300 -0.000 0.000 1.077 6 R CA 0.808 56.907 56.100 -0.001 0.000 1.102 6 R CB 0.035 30.334 30.300 -0.001 0.000 1.278 6 R HN 0.552 nan 8.270 nan 0.000 0.560 7 I N -1.841 118.729 120.570 0.000 0.000 4.967 7 I HA 0.155 4.325 4.170 -0.000 0.000 0.361 7 I C 0.789 176.906 176.117 0.001 0.000 1.230 7 I CA 0.332 61.633 61.300 0.001 0.000 1.420 7 I CB 0.718 38.719 38.000 0.001 0.000 1.716 7 I HN -0.180 nan 8.210 nan 0.000 0.578 8 K N 1.679 122.079 120.400 0.001 0.000 2.358 8 K HA 0.293 4.613 4.320 -0.000 0.000 0.197 8 K C 0.241 176.841 176.600 0.000 0.000 1.025 8 K CA -0.150 56.137 56.287 0.001 0.000 1.104 8 K CB -0.055 32.445 32.500 -0.000 0.000 0.855 8 K HN 0.236 nan 8.250 nan 0.000 0.531 9 L N 1.920 123.143 121.223 0.000 0.000 4.111 9 L HA -0.160 4.180 4.340 -0.000 0.000 0.508 9 L C -0.403 176.466 176.870 -0.001 0.000 1.131 9 L CA 1.141 55.981 54.840 -0.000 0.000 0.614 9 L CB -1.501 40.559 42.059 0.002 0.000 0.820 9 L HN 0.230 nan 8.230 nan 0.000 0.967 10 L N 4.101 125.322 121.223 -0.004 0.000 2.371 10 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 10 L C 0.367 177.236 176.870 -0.002 0.000 1.124 10 L CA -0.993 53.843 54.840 -0.005 0.000 0.816 10 L CB 1.105 43.158 42.059 -0.011 0.000 1.129 10 L HN 0.809 nan 8.230 nan 0.000 0.448 11 L N -0.004 121.220 121.223 0.002 0.000 2.309 11 L HA 0.754 5.094 4.340 -0.000 0.000 0.240 11 L C -0.748 176.137 176.870 0.026 0.000 1.136 11 L CA -0.714 54.136 54.840 0.015 0.000 0.985 11 L CB 1.386 43.459 42.059 0.023 0.000 1.572 11 L HN 0.825 nan 8.230 nan 0.000 0.426 12 E N -0.780 119.461 120.200 0.067 0.000 2.456 12 E HA 0.672 5.022 4.350 -0.000 0.000 0.276 12 E C -1.645 175.040 176.600 0.141 0.000 0.981 12 E CA -0.643 55.832 56.400 0.126 0.000 0.814 12 E CB 2.353 32.191 29.700 0.229 0.000 1.382 12 E HN 0.642 nan 8.360 nan 0.000 0.459 13 C N 0.835 120.232 119.300 0.161 0.000 2.431 13 C HA 0.574 5.034 4.460 -0.000 0.000 0.321 13 C C -0.172 174.850 174.990 0.053 0.000 1.202 13 C CA -0.652 58.431 59.018 0.109 0.000 1.398 13 C CB 1.196 28.987 27.740 0.085 0.000 2.047 13 C HN 0.604 nan 8.230 nan 0.000 0.465 14 T N 2.793 117.264 114.554 -0.139 0.000 2.809 14 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 14 T C -0.107 174.315 174.700 -0.464 0.000 1.015 14 T CA -0.090 61.755 62.100 -0.425 0.000 0.954 14 T CB 0.279 68.747 68.868 -0.667 0.000 0.950 14 T HN 0.879 nan 8.240 nan 0.000 0.450 15 E N 4.291 124.033 120.200 -0.763 0.000 2.481 15 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 15 E C 0.162 176.539 176.600 -0.372 0.000 0.992 15 E CA -0.189 55.692 56.400 -0.866 0.000 0.938 15 E CB 0.331 29.650 29.700 -0.636 0.000 0.933 15 E HN 0.674 nan 8.360 nan 0.000 0.453 16 C N 3.062 122.224 119.300 -0.230 0.000 2.912 16 C HA -0.013 4.447 4.460 -0.000 0.000 0.285 16 C C 0.616 175.534 174.990 -0.121 0.000 1.422 16 C CA 0.586 59.522 59.018 -0.136 0.000 2.039 16 C CB -0.559 27.137 27.740 -0.073 0.000 2.177 16 C HN 1.054 nan 8.230 nan 0.000 0.703 17 K N -0.463 119.889 120.400 -0.081 0.000 3.167 17 K HA -0.148 4.172 4.320 -0.000 0.000 0.272 17 K C 0.085 176.636 176.600 -0.082 0.000 1.137 17 K CA 0.632 56.881 56.287 -0.065 0.000 0.800 17 K CB -1.606 30.862 32.500 -0.053 0.000 1.253 17 K HN 0.718 nan 8.250 nan 0.000 0.497 18 R N -0.235 120.204 120.500 -0.102 0.000 2.731 18 R HA -0.218 4.122 4.340 -0.000 0.000 0.366 18 R C 0.375 176.587 176.300 -0.147 0.000 0.928 18 R CA 1.661 57.687 56.100 -0.124 0.000 1.075 18 R CB -0.047 30.209 30.300 -0.072 0.000 0.874 18 R HN 0.461 nan 8.270 nan 0.000 0.399 19 R N 0.073 120.454 120.500 -0.199 0.000 3.646 19 R HA -0.225 4.115 4.340 -0.000 0.000 0.562 19 R C -0.486 175.674 176.300 -0.233 0.000 0.241 19 R CA 1.332 57.324 56.100 -0.180 0.000 1.740 19 R CB -0.848 29.466 30.300 0.023 0.000 0.962 19 R HN 1.025 nan 8.270 nan 0.000 0.584 20 N N -1.496 117.226 118.700 0.036 0.000 4.004 20 N HA -0.225 4.515 4.740 -0.000 0.000 0.308 20 N C -0.986 174.554 175.510 0.050 0.000 2.168 20 N CA 1.450 54.579 53.050 0.133 0.000 2.861 20 N CB -0.437 38.086 38.487 0.060 0.000 0.389 20 N HN 0.415 nan 8.380 nan 0.000 0.708 21 Y N 0.415 120.743 120.300 0.047 0.000 3.175 21 Y HA 0.791 5.341 4.550 -0.000 0.000 0.313 21 Y C 1.112 177.049 175.900 0.061 0.000 1.525 21 Y CA 0.163 58.292 58.100 0.048 0.000 0.992 21 Y CB 0.161 38.633 38.460 0.020 0.000 1.347 21 Y HN 0.579 nan 8.280 nan 0.000 0.691 22 A N -1.216 121.741 122.820 0.229 0.000 2.004 22 A HA 0.346 4.666 4.320 -0.000 0.000 0.175 22 A C 0.134 177.718 177.584 0.001 0.000 1.902 22 A CA 0.524 52.593 52.037 0.052 0.000 1.457 22 A CB -0.835 18.116 19.000 -0.082 0.000 1.593 22 A HN 1.364 nan 8.150 nan 0.000 0.363 23 T N -0.591 113.984 114.554 0.035 0.000 0.593 23 T HA -0.036 4.314 4.350 -0.000 0.000 0.768 23 T C -0.643 174.038 174.700 -0.032 0.000 0.991 23 T CA 1.184 63.284 62.100 -0.001 0.000 4.047 23 T CB -1.014 67.843 68.868 -0.019 0.000 2.286 23 T HN 0.743 nan 8.240 nan 0.000 0.395 24 E N 1.802 121.988 120.200 -0.023 0.000 2.437 24 E HA 0.635 4.985 4.350 -0.000 0.000 0.253 24 E C -0.555 176.036 176.600 -0.015 0.000 0.905 24 E CA -1.035 55.347 56.400 -0.029 0.000 0.871 24 E CB 1.738 31.413 29.700 -0.041 0.000 1.649 24 E HN 0.804 nan 8.360 nan 0.000 0.422 25 K N 1.742 122.134 120.400 -0.013 0.000 2.535 25 K HA 0.263 4.583 4.320 -0.000 0.000 0.253 25 K C -0.138 176.461 176.600 -0.002 0.000 0.953 25 K CA -0.356 55.927 56.287 -0.006 0.000 0.863 25 K CB 1.001 33.497 32.500 -0.006 0.000 1.111 25 K HN 0.355 nan 8.250 nan 0.000 0.431 26 N N 2.430 121.130 118.700 0.001 0.000 2.241 26 N HA 0.199 4.939 4.740 -0.000 0.000 0.255 26 N C -0.528 174.984 175.510 0.004 0.000 1.265 26 N CA 0.333 53.386 53.050 0.004 0.000 0.906 26 N CB 0.484 38.975 38.487 0.007 0.000 1.187 26 N HN 0.561 nan 8.380 nan 0.000 0.409 27 K N 0.265 120.668 120.400 0.005 0.000 2.299 27 K HA 0.005 4.325 4.320 -0.000 0.000 0.148 27 K C 0.401 177.004 176.600 0.005 0.000 1.759 27 K CA 0.018 56.307 56.287 0.004 0.000 0.545 27 K CB -1.082 31.420 32.500 0.004 0.000 1.715 27 K HN 0.595 nan 8.250 nan 0.000 0.364 28 R N 0.094 120.597 120.500 0.005 0.000 2.307 28 R HA -0.404 3.936 4.340 -0.000 0.000 0.186 28 R C 1.494 177.798 176.300 0.006 0.000 1.049 28 R CA 3.025 59.129 56.100 0.006 0.000 0.295 28 R CB -1.364 28.939 30.300 0.005 0.000 0.655 28 R HN 0.636 nan 8.270 nan 0.000 0.236 29 N N 0.147 118.850 118.700 0.005 0.000 2.109 29 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 29 N C 0.774 176.287 175.510 0.005 0.000 1.034 29 N CA 1.422 54.475 53.050 0.004 0.000 0.846 29 N CB -0.687 37.802 38.487 0.004 0.000 1.010 29 N HN 0.225 nan 8.380 nan 0.000 0.425 30 T N 1.712 116.268 114.554 0.004 0.000 2.906 30 T HA -0.002 4.348 4.350 -0.000 0.000 0.329 30 T C -2.364 172.339 174.700 0.005 0.000 1.091 30 T CA -0.807 61.295 62.100 0.004 0.000 1.127 30 T CB -0.030 68.841 68.868 0.004 0.000 1.035 30 T HN 0.104 nan 8.240 nan 0.000 0.547 31 P HA -0.105 nan 4.420 nan 0.000 0.067 31 P C -0.914 176.391 177.300 0.008 0.000 0.625 31 P CA 0.897 64.001 63.100 0.006 0.000 1.069 31 P CB -0.474 31.230 31.700 0.006 0.000 1.688 32 N N 1.430 120.134 118.700 0.008 0.000 2.697 32 N HA 0.048 4.788 4.740 -0.000 0.000 0.271 32 N C 0.336 175.852 175.510 0.009 0.000 1.149 32 N CA -0.567 52.489 53.050 0.009 0.000 0.939 32 N CB 1.699 40.192 38.487 0.009 0.000 1.534 32 N HN 0.126 nan 8.380 nan 0.000 0.556 33 K N 2.230 122.636 120.400 0.011 0.000 2.159 33 K HA 0.360 4.680 4.320 -0.000 0.000 0.210 33 K C -0.318 176.289 176.600 0.012 0.000 1.026 33 K CA 0.385 56.678 56.287 0.010 0.000 0.959 33 K CB 0.742 33.248 32.500 0.010 0.000 0.890 33 K HN 0.388 nan 8.250 nan 0.000 0.459 34 L N 2.584 123.816 121.223 0.014 0.000 2.568 34 L HA 0.261 4.601 4.340 -0.000 0.000 0.262 34 L C -1.406 175.476 176.870 0.020 0.000 0.980 34 L CA -0.709 54.141 54.840 0.017 0.000 0.882 34 L CB 1.732 43.800 42.059 0.016 0.000 1.198 34 L HN 0.271 nan 8.230 nan 0.000 0.425 35 E N 3.393 123.607 120.200 0.022 0.000 2.467 35 E HA 0.263 4.613 4.350 -0.000 0.000 0.264 35 E C -1.307 175.315 176.600 0.036 0.000 1.020 35 E CA 0.600 57.016 56.400 0.027 0.000 0.945 35 E CB 0.746 30.461 29.700 0.025 0.000 0.942 35 E HN 0.432 nan 8.360 nan 0.000 0.449 36 L N 4.073 125.323 121.223 0.044 0.000 2.973 36 L HA 0.333 4.673 4.340 -0.000 0.000 0.254 36 L C -1.572 175.340 176.870 0.071 0.000 0.947 36 L CA -0.016 54.860 54.840 0.059 0.000 1.064 36 L CB 0.524 42.611 42.059 0.046 0.000 1.534 36 L HN 0.802 nan 8.230 nan 0.000 0.504 37 R N 2.592 123.154 120.500 0.104 0.000 2.739 37 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 37 R C -1.202 175.195 176.300 0.163 0.000 1.010 37 R CA -1.163 55.005 56.100 0.114 0.000 0.897 37 R CB 1.796 32.167 30.300 0.118 0.000 1.236 37 R HN 0.389 nan 8.270 nan 0.000 0.466 38 K N 1.472 121.927 120.400 0.091 0.000 2.416 38 K HA 0.179 4.499 4.320 -0.000 0.000 0.283 38 K C -1.380 175.162 176.600 -0.096 0.000 1.037 38 K CA 0.438 56.737 56.287 0.020 0.000 0.995 38 K CB 0.330 32.775 32.500 -0.092 0.000 0.938 38 K HN 0.465 nan 8.250 nan 0.000 0.475 39 Y N 0.789 120.946 120.300 -0.238 0.000 2.840 39 Y HA 0.376 4.926 4.550 0.000 0.000 0.324 39 Y C -1.004 174.994 175.900 0.162 0.000 1.378 39 Y CA -0.897 57.035 58.100 -0.279 0.000 1.077 39 Y CB 1.529 39.523 38.460 -0.776 0.000 1.361 39 Y HN 0.602 nan 8.280 nan 0.000 0.459 40 C N 4.909 124.436 119.300 0.379 0.000 2.396 40 C HA 0.757 5.217 4.460 -0.000 0.000 0.321 40 C C -2.780 172.397 174.990 0.311 0.000 1.233 40 C CA -1.797 57.390 59.018 0.283 0.000 1.440 40 C CB 0.373 28.088 27.740 -0.042 0.000 2.110 40 C HN 0.490 nan 8.230 nan 0.000 0.473 41 P HA 0.199 nan 4.420 nan 0.000 0.285 41 P C 0.326 177.823 177.300 0.329 0.000 1.269 41 P CA -0.533 62.745 63.100 0.298 0.000 0.844 41 P CB 0.896 32.722 31.700 0.210 0.000 1.094 42 W N 1.687 123.025 121.300 0.064 0.000 2.982 42 W HA 0.069 4.729 4.660 -0.000 0.000 0.239 42 W C -0.851 175.681 176.519 0.022 0.000 1.303 42 W CA -0.452 56.915 57.345 0.036 0.000 1.448 42 W CB 0.251 29.734 29.460 0.038 0.000 1.133 42 W HN 0.101 nan 8.180 nan 0.000 0.698 43 C N 2.419 121.804 119.300 0.141 0.000 2.437 43 C HA 0.564 5.024 4.460 -0.000 0.000 0.307 43 C C -0.009 174.985 174.990 0.007 0.000 1.093 43 C CA -0.734 58.280 59.018 -0.007 0.000 1.463 43 C CB -0.385 27.358 27.740 0.005 0.000 1.926 43 C HN 0.539 nan 8.230 nan 0.000 0.420 44 R N 1.115 121.596 120.500 -0.033 0.000 4.192 44 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 44 R C -0.524 175.772 176.300 -0.006 0.000 0.241 44 R CA -0.118 55.971 56.100 -0.019 0.000 0.826 44 R CB -0.635 29.664 30.300 -0.001 0.000 1.130 44 R HN 0.597 nan 8.270 nan 0.000 0.493 45 K N 0.598 120.995 120.400 -0.005 0.000 2.502 45 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 45 K C 0.091 176.688 176.600 -0.005 0.000 1.043 45 K CA -0.976 55.285 56.287 -0.044 0.000 0.999 45 K CB 0.174 32.669 32.500 -0.008 0.000 1.343 45 K HN 0.295 nan 8.250 nan 0.000 0.513 46 H N 0.096 119.212 119.070 0.077 0.000 2.830 46 H HA 0.033 4.589 4.556 -0.000 0.000 0.382 46 H C 0.383 175.787 175.328 0.126 0.000 1.423 46 H CA 0.858 56.962 56.048 0.094 0.000 1.464 46 H CB 1.024 30.805 29.762 0.031 0.000 1.495 46 H HN 0.530 nan 8.280 nan 0.000 0.617 47 T N -1.791 112.973 114.554 0.350 0.000 2.648 47 T HA 0.197 4.547 4.350 -0.000 0.000 0.300 47 T C 0.962 175.879 174.700 0.362 0.000 1.751 47 T CA -0.008 62.252 62.100 0.267 0.000 0.959 47 T CB -0.268 68.706 68.868 0.177 0.000 1.888 47 T HN 0.325 nan 8.240 nan 0.000 0.480 48 V N 0.348 120.402 119.914 0.234 0.000 2.293 48 V HA 0.219 4.339 4.120 -0.000 0.000 0.216 48 V C 0.477 176.830 176.094 0.432 0.000 0.956 48 V CA 1.695 64.128 62.300 0.223 0.000 1.011 48 V CB -1.871 30.002 31.823 0.083 0.000 0.661 48 V HN 1.407 nan 8.190 nan 0.000 0.489 49 H N -0.152 118.941 119.070 0.039 0.000 5.610 49 H HA 0.184 4.740 4.556 -0.000 0.000 0.721 49 H C -0.192 175.141 175.328 0.008 0.000 1.623 49 H CA 0.424 56.483 56.048 0.020 0.000 1.265 49 H CB -0.600 29.197 29.762 0.058 0.000 3.661 49 H HN 1.067 nan 8.280 nan 0.000 0.587 50 R N 2.414 122.944 120.500 0.050 0.000 2.670 50 R HA 0.574 4.914 4.340 -0.000 0.000 0.289 50 R C -0.354 175.965 176.300 0.032 0.000 0.965 50 R CA -1.118 55.004 56.100 0.037 0.000 0.899 50 R CB 2.223 32.528 30.300 0.008 0.000 1.173 50 R HN 0.556 nan 8.270 nan 0.000 0.456 51 E N 2.288 122.511 120.200 0.039 0.000 2.437 51 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 51 E C -0.988 175.639 176.600 0.046 0.000 1.030 51 E CA -0.082 56.344 56.400 0.043 0.000 0.934 51 E CB 0.892 30.612 29.700 0.034 0.000 0.943 51 E HN 0.447 nan 8.360 nan 0.000 0.444 52 V N 2.788 122.744 119.914 0.069 0.000 3.249 52 V HA 0.194 4.314 4.120 -0.000 0.000 0.268 52 V C -1.000 175.161 176.094 0.112 0.000 1.840 52 V CA -0.022 62.327 62.300 0.081 0.000 1.002 52 V CB 1.413 33.283 31.823 0.080 0.000 1.310 52 V HN 1.106 nan 8.190 nan 0.000 0.473 53 K N 0.563 121.024 120.400 0.100 0.000 1.850 53 K HA -0.227 4.093 4.320 -0.000 0.000 0.415 53 K C 0.028 176.647 176.600 0.032 0.000 1.767 53 K CA 1.928 58.260 56.287 0.075 0.000 0.759 53 K CB -1.530 31.029 32.500 0.100 0.000 1.141 53 K HN 1.913 nan 8.250 nan 0.000 0.757 54 I N 0.000 120.570 120.570 -0.000 0.000 0.000 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 54 I CA 0.000 61.293 61.300 -0.012 0.000 0.000 54 I CB 0.000 37.979 38.000 -0.036 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000