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 3oi1_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 42.054 42.059 -0.009 0.000 0.961 10 L N 2.510 123.723 121.223 -0.017 0.000 2.343 10 L HA 0.681 5.021 4.340 0.000 0.000 0.275 10 L C -0.676 176.182 176.870 -0.020 0.000 1.056 10 L CA -0.764 54.062 54.840 -0.023 0.000 0.804 10 L CB 1.556 43.598 42.059 -0.028 0.000 1.203 10 L HN 0.495 nan 8.230 nan 0.000 0.440 11 L N 1.136 122.346 121.223 -0.022 0.000 2.277 11 L HA 0.645 4.985 4.340 0.000 0.000 0.254 11 L C -0.186 176.680 176.870 -0.008 0.000 1.044 11 L CA -0.400 54.434 54.840 -0.010 0.000 0.842 11 L CB 2.617 44.670 42.059 -0.010 0.000 1.422 11 L HN 0.866 nan 8.230 nan 0.000 0.422 12 E N -0.437 119.784 120.200 0.034 0.000 2.459 12 E HA 0.524 4.874 4.350 0.000 0.000 0.275 12 E C -1.697 174.991 176.600 0.147 0.000 0.987 12 E CA -0.591 55.862 56.400 0.088 0.000 0.828 12 E CB 2.243 32.025 29.700 0.137 0.000 1.428 12 E HN 0.417 nan 8.360 nan 0.000 0.457 13 C N 0.661 120.071 119.300 0.183 0.000 2.431 13 C HA 0.587 5.047 4.460 0.000 0.000 0.321 13 C C -0.136 174.974 174.990 0.201 0.000 1.202 13 C CA -0.430 58.672 59.018 0.141 0.000 1.398 13 C CB 1.202 28.918 27.740 -0.041 0.000 2.047 13 C HN 0.666 nan 8.230 nan 0.000 0.465 14 T N 2.370 117.008 114.554 0.139 0.000 2.794 14 T HA 0.275 4.625 4.350 0.000 0.000 0.280 14 T C 0.069 174.750 174.700 -0.032 0.000 0.987 14 T CA -0.033 62.016 62.100 -0.086 0.000 0.993 14 T CB 0.557 69.294 68.868 -0.218 0.000 0.939 14 T HN 0.842 nan 8.240 nan 0.000 0.449 15 E N 2.127 122.238 120.200 -0.148 0.000 2.521 15 E HA -0.035 4.315 4.350 0.000 0.000 0.269 15 E C -0.645 175.805 176.600 -0.250 0.000 1.182 15 E CA 0.169 56.324 56.400 -0.408 0.000 1.053 15 E CB 0.332 29.928 29.700 -0.174 0.000 1.013 15 E HN 0.605 nan 8.360 nan 0.000 0.470 16 C N 3.533 122.709 119.300 -0.207 0.000 2.251 16 C HA 0.288 4.748 4.460 0.000 0.000 0.323 16 C C -0.428 174.517 174.990 -0.075 0.000 1.241 16 C CA -0.437 58.509 59.018 -0.120 0.000 1.601 16 C CB -0.260 27.419 27.740 -0.102 0.000 2.251 16 C HN 0.725 nan 8.230 nan 0.000 0.488 17 K N 2.427 122.792 120.400 -0.058 0.000 3.338 17 K HA -0.122 4.198 4.320 0.000 0.000 0.281 17 K C 0.151 176.728 176.600 -0.039 0.000 1.286 17 K CA 1.023 57.286 56.287 -0.038 0.000 0.824 17 K CB -1.463 31.019 32.500 -0.031 0.000 1.480 17 K HN 1.050 nan 8.250 nan 0.000 0.522 18 R N -1.569 118.898 120.500 -0.056 0.000 4.167 18 R HA 0.312 4.652 4.340 0.000 0.000 0.251 18 R C 0.554 176.802 176.300 -0.087 0.000 0.942 18 R CA -0.477 55.592 56.100 -0.050 0.000 0.731 18 R CB 0.552 30.828 30.300 -0.040 0.000 1.870 18 R HN -0.013 nan 8.270 nan 0.000 0.379 19 R N 1.360 121.811 120.500 -0.082 0.000 1.616 19 R HA 0.211 4.551 4.340 0.000 0.000 0.123 19 R C 0.699 176.804 176.300 -0.324 0.000 1.531 19 R CA 0.086 56.116 56.100 -0.116 0.000 1.791 19 R CB -1.343 28.965 30.300 0.012 0.000 0.943 19 R HN 0.731 nan 8.270 nan 0.000 0.574 20 N N -0.070 118.554 118.700 -0.125 0.000 5.461 20 N HA -0.304 4.436 4.740 0.000 0.000 0.371 20 N C -1.302 174.002 175.510 -0.344 0.000 0.983 20 N CA 1.663 54.685 53.050 -0.047 0.000 2.323 20 N CB 0.014 38.569 38.487 0.114 0.000 0.645 20 N HN 0.439 nan 8.380 nan 0.000 0.689 21 Y N -2.825 117.580 120.300 0.174 0.000 2.741 21 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 21 Y C 0.389 176.328 175.900 0.064 0.000 1.226 21 Y CA -0.052 58.113 58.100 0.108 0.000 1.072 21 Y CB 1.059 39.553 38.460 0.058 0.000 1.331 21 Y HN 0.643 nan 8.280 nan 0.000 0.453 22 A N -0.395 122.494 122.820 0.115 0.000 1.998 22 A HA 0.413 4.733 4.320 0.000 0.000 0.180 22 A C 0.261 177.773 177.584 -0.121 0.000 1.858 22 A CA 0.575 52.535 52.037 -0.129 0.000 1.403 22 A CB -0.408 18.146 19.000 -0.744 0.000 1.550 22 A HN 1.614 nan 8.150 nan 0.000 0.385 23 T N -0.903 113.614 114.554 -0.062 0.000 0.546 23 T HA -0.017 4.333 4.350 0.000 0.000 0.773 23 T C -0.512 174.137 174.700 -0.085 0.000 0.992 23 T CA 1.295 63.362 62.100 -0.055 0.000 4.073 23 T CB -0.772 68.066 68.868 -0.051 0.000 2.301 23 T HN 0.804 nan 8.240 nan 0.000 0.397 24 E N 2.629 122.789 120.200 -0.066 0.000 2.109 24 E HA 0.618 4.968 4.350 0.000 0.000 0.168 24 E C -0.765 175.807 176.600 -0.046 0.000 1.133 24 E CA -0.775 55.584 56.400 -0.069 0.000 0.857 24 E CB 1.055 30.706 29.700 -0.082 0.000 2.101 24 E HN 0.958 nan 8.360 nan 0.000 0.480 25 K N 1.162 121.538 120.400 -0.040 0.000 2.729 25 K HA 0.457 4.777 4.320 0.000 0.000 0.269 25 K C -0.500 176.087 176.600 -0.022 0.000 1.065 25 K CA -0.722 55.548 56.287 -0.028 0.000 1.000 25 K CB 0.873 33.357 32.500 -0.027 0.000 1.283 25 K HN 0.089 nan 8.250 nan 0.000 0.491 26 N N 2.080 120.770 118.700 -0.016 0.000 2.267 26 N HA 0.027 4.767 4.740 0.000 0.000 0.226 26 N C 0.081 175.584 175.510 -0.010 0.000 1.314 26 N CA 0.126 53.170 53.050 -0.010 0.000 0.887 26 N CB 0.479 38.963 38.487 -0.005 0.000 1.120 26 N HN 0.545 nan 8.380 nan 0.000 0.440 27 K N 1.152 121.548 120.400 -0.008 0.000 2.592 27 K HA 0.169 4.489 4.320 0.000 0.000 0.203 27 K C 0.606 177.203 176.600 -0.005 0.000 1.070 27 K CA -0.347 55.936 56.287 -0.007 0.000 1.062 27 K CB 1.137 33.633 32.500 -0.007 0.000 0.814 27 K HN 0.523 nan 8.250 nan 0.000 0.502 28 R N 0.928 121.426 120.500 -0.003 0.000 3.692 28 R HA -0.374 3.966 4.340 0.000 0.000 0.302 28 R C 1.408 177.707 176.300 -0.001 0.000 0.595 28 R CA 2.384 58.483 56.100 -0.002 0.000 1.154 28 R CB -1.115 29.184 30.300 -0.002 0.000 0.832 28 R HN 0.222 nan 8.270 nan 0.000 0.575 29 N N 0.289 118.988 118.700 -0.001 0.000 2.019 29 N HA -0.112 4.628 4.740 0.000 0.000 0.198 29 N C -0.113 175.397 175.510 -0.001 0.000 1.065 29 N CA 2.159 55.209 53.050 -0.001 0.000 0.881 29 N CB -0.981 37.505 38.487 -0.001 0.000 1.079 29 N HN 0.665 nan 8.380 nan 0.000 0.460 30 T N 2.099 116.652 114.554 -0.001 0.000 2.591 30 T HA -0.042 4.308 4.350 0.000 0.000 0.245 30 T C -2.483 172.216 174.700 -0.001 0.000 1.031 30 T CA -0.771 61.328 62.100 -0.001 0.000 1.187 30 T CB -0.495 68.371 68.868 -0.003 0.000 1.014 30 T HN 0.197 nan 8.240 nan 0.000 0.488 31 P HA -0.155 nan 4.420 nan 0.000 0.181 31 P C -0.135 177.165 177.300 0.001 0.000 0.890 31 P CA 0.906 64.007 63.100 0.001 0.000 1.003 31 P CB -0.268 31.433 31.700 0.001 0.000 1.152 32 N N 2.318 121.019 118.700 0.002 0.000 2.484 32 N HA 0.632 5.372 4.740 0.000 0.000 0.269 32 N C -1.636 173.877 175.510 0.004 0.000 1.237 32 N CA -0.648 52.403 53.050 0.003 0.000 0.838 32 N CB 1.421 39.909 38.487 0.001 0.000 1.593 32 N HN -0.120 nan 8.380 nan 0.000 0.485 33 K N 2.705 123.109 120.400 0.006 0.000 2.733 33 K HA 0.159 4.479 4.320 0.000 0.000 0.603 33 K C -1.546 175.060 176.600 0.010 0.000 1.263 33 K CA -0.351 55.941 56.287 0.008 0.000 1.059 33 K CB -0.878 31.626 32.500 0.007 0.000 1.856 33 K HN 0.829 nan 8.250 nan 0.000 0.392 34 L N 1.293 122.524 121.223 0.013 0.000 2.869 34 L HA -0.153 4.187 4.340 0.000 0.000 0.656 34 L C -0.197 176.684 176.870 0.019 0.000 1.328 34 L CA 0.320 55.170 54.840 0.016 0.000 1.185 34 L CB -0.341 41.726 42.059 0.014 0.000 1.974 34 L HN 0.663 nan 8.230 nan 0.000 0.851 35 E N 3.025 123.237 120.200 0.021 0.000 2.105 35 E HA 0.597 4.947 4.350 0.000 0.000 0.285 35 E C -0.480 176.141 176.600 0.033 0.000 1.055 35 E CA -0.273 56.140 56.400 0.022 0.000 0.843 35 E CB 0.733 30.443 29.700 0.015 0.000 1.067 35 E HN 0.364 nan 8.360 nan 0.000 0.398 36 L N 2.021 123.267 121.223 0.038 0.000 2.562 36 L HA 0.769 5.109 4.340 0.000 0.000 0.266 36 L C -1.046 175.864 176.870 0.067 0.000 0.949 36 L CA -1.040 53.835 54.840 0.058 0.000 0.879 36 L CB 1.748 43.838 42.059 0.051 0.000 1.278 36 L HN 0.266 nan 8.230 nan 0.000 0.404 37 R N 1.743 122.301 120.500 0.098 0.000 2.836 37 R HA 0.530 4.870 4.340 0.000 0.000 0.269 37 R C -1.289 175.129 176.300 0.197 0.000 1.010 37 R CA -0.872 55.293 56.100 0.108 0.000 0.930 37 R CB 2.033 32.370 30.300 0.062 0.000 1.218 37 R HN 0.703 nan 8.270 nan 0.000 0.473 38 K N 1.803 122.323 120.400 0.200 0.000 2.262 38 K HA 0.299 4.619 4.320 0.000 0.000 0.282 38 K C -1.475 175.363 176.600 0.397 0.000 1.066 38 K CA -0.258 56.198 56.287 0.282 0.000 0.901 38 K CB 0.531 33.148 32.500 0.196 0.000 1.089 38 K HN 0.557 nan 8.250 nan 0.000 0.476 39 Y N 3.003 123.496 120.300 0.322 0.000 2.588 39 Y HA 0.383 4.933 4.550 0.000 0.000 0.343 39 Y C -1.382 174.559 175.900 0.067 0.000 1.065 39 Y CA -1.371 56.771 58.100 0.070 0.000 1.038 39 Y CB 1.331 39.631 38.460 -0.266 0.000 1.297 39 Y HN 0.689 nan 8.280 nan 0.000 0.467 40 C N 8.242 126.967 119.300 -0.959 0.000 2.330 40 C HA 0.767 5.227 4.460 0.000 0.000 0.344 40 C C -2.570 172.029 174.990 -0.651 0.000 1.273 40 C CA -1.709 56.824 59.018 -0.808 0.000 1.879 40 C CB 0.186 27.357 27.740 -0.948 0.000 2.376 40 C HN 0.666 nan 8.230 nan 0.000 0.534 41 P HA 0.201 nan 4.420 nan 0.000 0.287 41 P C 0.605 177.985 177.300 0.133 0.000 1.290 41 P CA -0.629 62.456 63.100 -0.024 0.000 0.889 41 P CB 0.891 32.651 31.700 0.101 0.000 1.190 42 W N 0.669 121.928 121.300 -0.069 0.000 2.341 42 W HA -0.118 4.542 4.660 0.000 0.000 0.283 42 W C 0.147 176.649 176.519 -0.027 0.000 1.215 42 W CA 0.148 57.470 57.345 -0.039 0.000 1.211 42 W CB 0.118 29.570 29.460 -0.012 0.000 1.131 42 W HN 0.137 nan 8.180 nan 0.000 0.552 43 C N 2.414 121.820 119.300 0.176 0.000 2.518 43 C HA 0.327 4.787 4.460 0.000 0.000 0.456 43 C C 0.791 175.796 174.990 0.025 0.000 1.016 43 C CA -0.191 58.861 59.018 0.058 0.000 1.210 43 C CB -2.002 25.768 27.740 0.051 0.000 1.542 43 C HN 0.453 nan 8.230 nan 0.000 0.545 44 R N 1.018 121.517 120.500 -0.001 0.000 4.064 44 R HA -0.126 4.214 4.340 0.000 0.000 0.169 44 R C -0.854 175.467 176.300 0.035 0.000 0.303 44 R CA 1.315 57.414 56.100 -0.002 0.000 0.737 44 R CB -0.620 29.679 30.300 -0.002 0.000 0.979 44 R HN 0.477 nan 8.270 nan 0.000 0.566 45 K N -0.141 120.291 120.400 0.054 0.000 2.610 45 K HA 0.242 4.562 4.320 0.000 0.000 0.267 45 K C -1.180 175.518 176.600 0.164 0.000 0.943 45 K CA -0.176 56.173 56.287 0.104 0.000 0.862 45 K CB 0.957 33.525 32.500 0.113 0.000 1.376 45 K HN 0.698 nan 8.250 nan 0.000 0.412 46 H N -0.154 118.916 119.070 0.000 0.000 2.598 46 H HA 0.625 5.181 4.556 0.000 0.000 0.371 46 H C -0.173 175.159 175.328 0.007 0.000 1.468 46 H CA 0.131 56.184 56.048 0.008 0.000 1.454 46 H CB 0.292 30.071 29.762 0.029 0.000 1.579 46 H HN 0.566 nan 8.280 nan 0.000 0.611 47 T N -1.577 113.123 114.554 0.244 0.000 2.618 47 T HA 0.369 4.719 4.350 0.000 0.000 0.293 47 T C 1.137 175.871 174.700 0.056 0.000 1.093 47 T CA -0.069 62.063 62.100 0.053 0.000 1.061 47 T CB 0.508 69.325 68.868 -0.084 0.000 1.498 47 T HN 0.488 nan 8.240 nan 0.000 0.494 48 V N -2.598 117.260 119.914 -0.093 0.000 3.379 48 V HA 0.343 4.463 4.120 0.000 0.000 0.249 48 V C 0.110 176.253 176.094 0.082 0.000 1.184 48 V CA 0.216 62.529 62.300 0.021 0.000 1.106 48 V CB -1.750 30.078 31.823 0.007 0.000 0.826 48 V HN 1.053 nan 8.190 nan 0.000 0.465 49 H N 1.085 120.190 119.070 0.059 0.000 3.477 49 H HA -0.075 4.481 4.556 0.000 0.000 0.272 49 H C 0.289 175.635 175.328 0.029 0.000 0.716 49 H CA 0.580 56.657 56.048 0.049 0.000 0.816 49 H CB -0.116 29.701 29.762 0.092 0.000 1.403 49 H HN 0.473 nan 8.280 nan 0.000 0.299 50 R N 2.348 122.917 120.500 0.116 0.000 2.843 50 R HA 0.242 4.582 4.340 0.000 0.000 0.232 50 R C 1.042 177.392 176.300 0.083 0.000 1.305 50 R CA -0.679 55.468 56.100 0.079 0.000 1.096 50 R CB 0.754 31.082 30.300 0.048 0.000 1.455 50 R HN 0.773 nan 8.270 nan 0.000 0.520 51 E N 0.537 120.774 120.200 0.061 0.000 4.471 51 E HA 0.200 4.550 4.350 0.000 0.000 0.438 51 E C -0.393 176.254 176.600 0.077 0.000 1.497 51 E CA -0.447 55.987 56.400 0.057 0.000 2.657 51 E CB 0.098 29.820 29.700 0.036 0.000 1.488 51 E HN 0.113 nan 8.360 nan 0.000 0.743 52 V N -2.361 117.590 119.914 0.062 0.000 3.074 52 V HA 0.386 4.506 4.120 0.000 0.000 0.446 52 V C -0.323 175.804 176.094 0.054 0.000 0.685 52 V CA 0.252 62.593 62.300 0.068 0.000 1.979 52 V CB -0.735 31.151 31.823 0.106 0.000 2.460 52 V HN 1.368 nan 8.190 nan 0.000 0.491 53 K N 0.000 120.418 120.400 0.030 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