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 3ohk_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 0.000 176.861 176.870 -0.015 0.000 1.165 9 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 9 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 10 L N 2.133 123.345 121.223 -0.020 0.000 2.352 10 L HA 0.754 5.094 4.340 0.000 0.000 0.269 10 L C -1.019 175.833 176.870 -0.030 0.000 1.034 10 L CA -0.885 53.940 54.840 -0.026 0.000 0.806 10 L CB 1.873 43.913 42.059 -0.031 0.000 1.244 10 L HN 0.508 nan 8.230 nan 0.000 0.447 11 L N 0.659 121.861 121.223 -0.035 0.000 2.403 11 L HA 0.618 4.958 4.340 0.000 0.000 0.253 11 L C -0.607 176.238 176.870 -0.041 0.000 1.045 11 L CA -0.268 54.554 54.840 -0.030 0.000 0.845 11 L CB 2.657 44.704 42.059 -0.020 0.000 1.447 11 L HN 0.951 nan 8.230 nan 0.000 0.411 12 E N -0.242 119.950 120.200 -0.013 0.000 2.445 12 E HA 0.525 4.875 4.350 0.000 0.000 0.279 12 E C -1.733 174.951 176.600 0.140 0.000 1.018 12 E CA -0.711 55.709 56.400 0.032 0.000 0.816 12 E CB 2.091 31.768 29.700 -0.039 0.000 1.356 12 E HN 0.374 nan 8.360 nan 0.000 0.462 13 C N 1.036 120.437 119.300 0.168 0.000 2.345 13 C HA 0.691 5.151 4.460 0.000 0.000 0.323 13 C C -0.106 174.995 174.990 0.184 0.000 1.276 13 C CA -0.383 58.706 59.018 0.117 0.000 1.543 13 C CB 1.052 28.723 27.740 -0.115 0.000 2.211 13 C HN 0.668 nan 8.230 nan 0.000 0.493 14 T N 2.228 116.817 114.554 0.058 0.000 2.786 14 T HA 0.278 4.628 4.350 0.000 0.000 0.283 14 T C -0.309 174.178 174.700 -0.354 0.000 0.992 14 T CA -0.235 61.725 62.100 -0.233 0.000 0.954 14 T CB 0.685 69.373 68.868 -0.300 0.000 0.934 14 T HN 0.851 nan 8.240 nan 0.000 0.440 15 E N 4.598 124.474 120.200 -0.541 0.000 2.383 15 E HA 0.031 4.381 4.350 0.000 0.000 0.257 15 E C -0.325 176.084 176.600 -0.318 0.000 1.079 15 E CA -0.514 55.488 56.400 -0.664 0.000 0.934 15 E CB -0.140 29.331 29.700 -0.381 0.000 0.978 15 E HN 0.732 nan 8.360 nan 0.000 0.462 16 C N 7.043 126.189 119.300 -0.257 0.000 2.421 16 C HA -0.005 4.455 4.460 0.000 0.000 0.401 16 C C 0.846 175.779 174.990 -0.095 0.000 1.493 16 C CA 0.102 59.038 59.018 -0.137 0.000 1.416 16 C CB -1.308 26.380 27.740 -0.088 0.000 2.451 16 C HN 0.872 nan 8.230 nan 0.000 0.624 17 K N 1.619 121.969 120.400 -0.085 0.000 3.115 17 K HA -0.091 4.229 4.320 0.000 0.000 0.241 17 K C 0.402 176.963 176.600 -0.064 0.000 1.362 17 K CA 0.889 57.140 56.287 -0.059 0.000 0.754 17 K CB -0.913 31.561 32.500 -0.043 0.000 2.065 17 K HN 1.002 nan 8.250 nan 0.000 0.543 18 R N -1.288 119.155 120.500 -0.093 0.000 4.463 18 R HA 0.253 4.593 4.340 0.000 0.000 0.244 18 R C 0.548 176.757 176.300 -0.153 0.000 0.918 18 R CA -0.503 55.542 56.100 -0.091 0.000 0.668 18 R CB 0.360 30.619 30.300 -0.068 0.000 1.969 18 R HN -0.005 nan 8.270 nan 0.000 0.368 19 R N 1.761 122.178 120.500 -0.139 0.000 0.619 19 R HA 0.196 4.536 4.340 0.000 0.000 0.051 19 R C 0.480 176.563 176.300 -0.361 0.000 0.553 19 R CA 0.206 56.197 56.100 -0.181 0.000 2.162 19 R CB -1.140 29.132 30.300 -0.047 0.000 0.537 19 R HN 0.756 nan 8.270 nan 0.000 0.796 20 N N -1.003 117.591 118.700 -0.176 0.000 5.358 20 N HA -0.292 4.448 4.740 0.000 0.000 0.365 20 N C -1.434 173.857 175.510 -0.365 0.000 1.010 20 N CA 1.480 54.473 53.050 -0.095 0.000 2.672 20 N CB -0.027 38.499 38.487 0.065 0.000 0.537 20 N HN 0.480 nan 8.380 nan 0.000 0.770 21 Y N -1.852 118.503 120.300 0.091 0.000 2.853 21 Y HA 0.590 5.140 4.550 0.000 0.000 0.326 21 Y C 0.552 176.410 175.900 -0.069 0.000 1.384 21 Y CA 0.058 58.172 58.100 0.025 0.000 1.077 21 Y CB 1.025 39.486 38.460 0.001 0.000 1.395 21 Y HN 0.661 nan 8.280 nan 0.000 0.451 22 A N -0.639 122.187 122.820 0.010 0.000 1.857 22 A HA 0.405 4.725 4.320 0.000 0.000 0.198 22 A C 0.269 177.800 177.584 -0.089 0.000 1.775 22 A CA 0.642 52.566 52.037 -0.187 0.000 1.281 22 A CB -0.476 18.019 19.000 -0.841 0.000 1.355 22 A HN 1.462 nan 8.150 nan 0.000 0.417 23 T N -0.984 113.535 114.554 -0.060 0.000 0.547 23 T HA 0.026 4.376 4.350 0.000 0.000 0.773 23 T C -0.606 174.059 174.700 -0.057 0.000 0.992 23 T CA 1.254 63.320 62.100 -0.056 0.000 4.073 23 T CB -0.743 68.089 68.868 -0.060 0.000 2.301 23 T HN 0.923 nan 8.240 nan 0.000 0.397 24 E N 2.181 122.352 120.200 -0.048 0.000 2.221 24 E HA 0.583 4.933 4.350 0.000 0.000 0.242 24 E C -1.094 175.489 176.600 -0.029 0.000 1.218 24 E CA -0.701 55.675 56.400 -0.040 0.000 0.912 24 E CB 1.244 30.915 29.700 -0.048 0.000 1.771 24 E HN 0.990 nan 8.360 nan 0.000 0.490 25 K N 1.284 121.671 120.400 -0.022 0.000 2.731 25 K HA 0.486 4.806 4.320 0.000 0.000 0.257 25 K C -0.500 176.094 176.600 -0.010 0.000 1.032 25 K CA -0.787 55.490 56.287 -0.016 0.000 0.983 25 K CB 0.903 33.394 32.500 -0.015 0.000 1.248 25 K HN 0.120 nan 8.250 nan 0.000 0.484 26 N N 2.097 120.792 118.700 -0.008 0.000 2.267 26 N HA 0.047 4.787 4.740 0.000 0.000 0.226 26 N C 0.000 175.508 175.510 -0.004 0.000 1.314 26 N CA 0.001 53.048 53.050 -0.004 0.000 0.887 26 N CB 0.468 38.954 38.487 -0.002 0.000 1.120 26 N HN 0.544 nan 8.380 nan 0.000 0.440 27 K N 1.046 121.445 120.400 -0.002 0.000 2.676 27 K HA 0.205 4.525 4.320 0.000 0.000 0.205 27 K C 0.506 177.105 176.600 -0.001 0.000 1.084 27 K CA -0.370 55.916 56.287 -0.002 0.000 1.057 27 K CB 1.162 33.661 32.500 -0.002 0.000 0.791 27 K HN 0.492 nan 8.250 nan 0.000 0.484 28 R N 0.790 121.290 120.500 -0.001 0.000 2.921 28 R HA -0.366 3.974 4.340 0.000 0.000 0.193 28 R C 1.238 177.538 176.300 0.001 0.000 0.860 28 R CA 2.488 58.588 56.100 -0.000 0.000 1.474 28 R CB -1.131 29.168 30.300 -0.002 0.000 0.643 28 R HN 0.270 nan 8.270 nan 0.000 0.634 29 N N 0.448 119.148 118.700 0.000 0.000 1.997 29 N HA -0.094 4.646 4.740 0.000 0.000 0.198 29 N C 0.044 175.554 175.510 0.001 0.000 1.070 29 N CA 2.084 55.134 53.050 0.001 0.000 0.864 29 N CB -0.855 37.632 38.487 0.000 0.000 1.066 29 N HN 0.653 nan 8.380 nan 0.000 0.425 30 T N 1.547 116.101 114.554 0.001 0.000 2.656 30 T HA -0.009 4.341 4.350 0.000 0.000 0.258 30 T C -2.521 172.181 174.700 0.002 0.000 1.020 30 T CA -0.875 61.226 62.100 0.001 0.000 1.191 30 T CB -0.374 68.494 68.868 0.001 0.000 1.004 30 T HN 0.151 nan 8.240 nan 0.000 0.498 31 P HA -0.161 nan 4.420 nan 0.000 0.181 31 P C -0.211 177.092 177.300 0.005 0.000 0.890 31 P CA 0.873 63.975 63.100 0.004 0.000 1.003 31 P CB -0.274 31.429 31.700 0.005 0.000 1.152 32 N N 2.509 121.212 118.700 0.004 0.000 2.329 32 N HA 0.682 5.422 4.740 0.000 0.000 0.282 32 N C -1.418 174.095 175.510 0.006 0.000 1.198 32 N CA -0.573 52.480 53.050 0.005 0.000 0.790 32 N CB 1.448 39.937 38.487 0.003 0.000 1.579 32 N HN -0.085 nan 8.380 nan 0.000 0.475 33 K N 1.904 122.308 120.400 0.007 0.000 5.574 33 K HA 0.081 4.401 4.320 0.000 0.000 0.709 33 K C -1.045 175.562 176.600 0.011 0.000 1.185 33 K CA -0.515 55.777 56.287 0.008 0.000 0.941 33 K CB -0.552 31.952 32.500 0.007 0.000 1.145 33 K HN 0.809 nan 8.250 nan 0.000 0.480 34 L N 0.766 121.997 121.223 0.012 0.000 3.597 34 L HA -0.253 4.087 4.340 0.000 0.000 0.440 34 L C 0.262 177.142 176.870 0.018 0.000 1.277 34 L CA 1.039 55.888 54.840 0.015 0.000 0.852 34 L CB -0.580 41.487 42.059 0.013 0.000 1.708 34 L HN 0.674 nan 8.230 nan 0.000 0.885 35 E N 2.126 122.337 120.200 0.018 0.000 2.290 35 E HA 0.516 4.866 4.350 0.000 0.000 0.277 35 E C -0.223 176.394 176.600 0.029 0.000 1.035 35 E CA -0.386 56.026 56.400 0.020 0.000 0.873 35 E CB 0.861 30.570 29.700 0.015 0.000 1.029 35 E HN 0.364 nan 8.360 nan 0.000 0.419 36 L N 1.776 123.020 121.223 0.035 0.000 2.661 36 L HA 0.669 5.009 4.340 0.000 0.000 0.263 36 L C -1.195 175.714 176.870 0.065 0.000 0.956 36 L CA -1.022 53.850 54.840 0.053 0.000 0.918 36 L CB 1.485 43.574 42.059 0.049 0.000 1.280 36 L HN 0.307 nan 8.230 nan 0.000 0.416 37 R N 1.903 122.452 120.500 0.081 0.000 2.923 37 R HA 0.626 4.966 4.340 0.000 0.000 0.252 37 R C -0.837 175.562 176.300 0.164 0.000 1.130 37 R CA -0.882 55.276 56.100 0.096 0.000 1.043 37 R CB 1.455 31.799 30.300 0.072 0.000 1.205 37 R HN 0.679 nan 8.270 nan 0.000 0.495 38 K N 0.504 121.012 120.400 0.180 0.000 2.118 38 K HA 0.398 4.718 4.320 0.000 0.000 0.267 38 K C -1.457 175.344 176.600 0.336 0.000 0.991 38 K CA -0.330 56.114 56.287 0.262 0.000 0.916 38 K CB 0.731 33.349 32.500 0.197 0.000 1.041 38 K HN 0.585 nan 8.250 nan 0.000 0.455 39 Y N 1.598 122.029 120.300 0.219 0.000 2.583 39 Y HA 0.190 4.740 4.550 0.000 0.000 0.330 39 Y C -1.572 174.260 175.900 -0.114 0.000 1.185 39 Y CA -1.133 56.909 58.100 -0.097 0.000 1.107 39 Y CB 0.915 39.052 38.460 -0.538 0.000 1.344 39 Y HN 0.752 nan 8.280 nan 0.000 0.463 40 C N 8.434 127.211 119.300 -0.871 0.000 2.435 40 C HA 0.738 5.198 4.460 0.000 0.000 0.375 40 C C -2.502 172.379 174.990 -0.181 0.000 1.281 40 C CA -1.539 57.120 59.018 -0.599 0.000 1.963 40 C CB 0.160 27.412 27.740 -0.813 0.000 2.490 40 C HN 0.560 nan 8.230 nan 0.000 0.557 41 P HA 0.184 nan 4.420 nan 0.000 0.289 41 P C 0.558 178.041 177.300 0.305 0.000 1.293 41 P CA -0.647 62.615 63.100 0.270 0.000 0.897 41 P CB 0.945 32.819 31.700 0.289 0.000 1.166 42 W N 1.223 122.549 121.300 0.043 0.000 2.359 42 W HA -0.150 4.510 4.660 -0.000 0.000 0.275 42 W C 1.061 177.594 176.519 0.024 0.000 1.217 42 W CA 0.132 57.491 57.345 0.024 0.000 1.196 42 W CB 0.147 29.624 29.460 0.029 0.000 1.129 42 W HN 0.290 nan 8.180 nan 0.000 0.566 43 C N 4.040 123.468 119.300 0.214 0.000 2.996 43 C HA 0.209 4.669 4.460 0.000 0.000 0.419 43 C C 1.179 176.203 174.990 0.057 0.000 1.081 43 C CA -0.065 59.004 59.018 0.085 0.000 1.160 43 C CB -2.038 25.745 27.740 0.072 0.000 1.687 43 C HN 0.539 nan 8.230 nan 0.000 0.575 44 R N 1.247 121.749 120.500 0.004 0.000 4.022 44 R HA -0.141 4.199 4.340 0.000 0.000 0.233 44 R C -0.575 175.759 176.300 0.058 0.000 0.305 44 R CA 1.913 58.016 56.100 0.004 0.000 0.879 44 R CB -0.921 29.388 30.300 0.014 0.000 0.973 44 R HN 0.737 nan 8.270 nan 0.000 0.570 45 K N -0.286 120.170 120.400 0.092 0.000 2.610 45 K HA 0.208 4.528 4.320 0.000 0.000 0.267 45 K C -1.104 175.620 176.600 0.207 0.000 0.943 45 K CA -0.162 56.212 56.287 0.146 0.000 0.862 45 K CB 0.970 33.549 32.500 0.131 0.000 1.376 45 K HN 0.702 nan 8.250 nan 0.000 0.412 46 H N 0.137 119.247 119.070 0.066 0.000 2.598 46 H HA 0.614 5.170 4.556 0.000 0.000 0.371 46 H C -0.272 175.080 175.328 0.041 0.000 1.468 46 H CA 0.195 56.283 56.048 0.067 0.000 1.454 46 H CB 0.375 30.193 29.762 0.092 0.000 1.579 46 H HN 0.574 nan 8.280 nan 0.000 0.611 47 T N -1.969 112.811 114.554 0.378 0.000 2.731 47 T HA 0.314 4.665 4.350 0.000 0.000 0.300 47 T C 0.533 175.418 174.700 0.307 0.000 1.283 47 T CA -0.177 62.058 62.100 0.224 0.000 1.005 47 T CB 0.837 69.754 68.868 0.083 0.000 1.420 47 T HN 0.562 nan 8.240 nan 0.000 0.503 48 V N -0.807 119.191 119.914 0.140 0.000 3.643 48 V HA 0.257 4.377 4.120 0.000 0.000 0.280 48 V C -0.062 176.140 176.094 0.179 0.000 1.351 48 V CA 0.397 62.795 62.300 0.164 0.000 1.073 48 V CB -1.900 29.971 31.823 0.080 0.000 0.863 48 V HN 0.985 nan 8.190 nan 0.000 0.436 49 H N 1.678 120.772 119.070 0.040 0.000 2.839 49 H HA -0.114 4.442 4.556 0.000 0.000 0.260 49 H C 0.167 175.490 175.328 -0.009 0.000 0.699 49 H CA 1.238 57.282 56.048 -0.006 0.000 0.823 49 H CB -0.125 29.609 29.762 -0.046 0.000 1.403 49 H HN 0.480 nan 8.280 nan 0.000 0.266 50 R N 2.808 123.351 120.500 0.070 0.000 2.664 50 R HA 0.189 4.529 4.340 0.000 0.000 0.286 50 R C 0.435 176.772 176.300 0.061 0.000 0.967 50 R CA -1.002 55.130 56.100 0.052 0.000 0.933 50 R CB 1.581 31.896 30.300 0.026 0.000 1.146 50 R HN 0.787 nan 8.270 nan 0.000 0.468 51 E N 1.705 121.933 120.200 0.047 0.000 2.458 51 E HA 0.079 4.429 4.350 0.000 0.000 0.264 51 E C -0.824 175.810 176.600 0.057 0.000 1.097 51 E CA 0.041 56.467 56.400 0.043 0.000 0.973 51 E CB 0.846 30.561 29.700 0.025 0.000 0.963 51 E HN 0.194 nan 8.360 nan 0.000 0.451 52 V N 0.640 120.588 119.914 0.058 0.000 2.848 52 V HA 0.566 4.686 4.120 0.000 0.000 0.252 52 V C -0.835 175.280 176.094 0.036 0.000 1.760 52 V CA 0.329 62.670 62.300 0.069 0.000 0.901 52 V CB 0.971 32.877 31.823 0.139 0.000 1.324 52 V HN 1.337 nan 8.190 nan 0.000 0.464 53 K N 0.000 120.406 120.400 0.010 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