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 3i8f_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 0.000 176.867 176.870 -0.005 0.000 1.165 9 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 10 L N 4.747 125.967 121.223 -0.004 0.000 2.257 10 L HA 0.612 4.952 4.340 -0.000 0.000 0.290 10 L C -0.569 176.299 176.870 -0.004 0.000 1.044 10 L CA 0.086 54.925 54.840 -0.002 0.000 0.810 10 L CB 1.218 43.277 42.059 -0.000 0.000 1.193 10 L HN 0.289 nan 8.230 nan 0.000 0.425 11 L N 3.067 124.289 121.223 -0.001 0.000 2.341 11 L HA 0.676 5.016 4.340 -0.000 0.000 0.254 11 L C -0.370 176.509 176.870 0.016 0.000 1.040 11 L CA -0.704 54.134 54.840 -0.004 0.000 0.837 11 L CB 2.285 44.337 42.059 -0.011 0.000 1.425 11 L HN 0.551 nan 8.230 nan 0.000 0.414 12 E N -0.455 119.758 120.200 0.021 0.000 2.312 12 E HA 0.419 4.769 4.350 -0.000 0.000 0.267 12 E C -0.672 176.000 176.600 0.121 0.000 0.894 12 E CA -0.490 55.959 56.400 0.082 0.000 0.773 12 E CB 1.795 31.562 29.700 0.113 0.000 1.241 12 E HN 0.415 nan 8.360 nan 0.000 0.432 13 C N 0.455 119.904 119.300 0.249 0.000 2.724 13 C HA 0.625 5.085 4.460 -0.000 0.000 0.270 13 C C 0.720 175.958 174.990 0.413 0.000 2.271 13 C CA 0.383 59.606 59.018 0.342 0.000 1.857 13 C CB 0.377 28.453 27.740 0.559 0.000 1.917 13 C HN 0.891 nan 8.230 nan 0.000 0.551 14 T N -1.242 113.578 114.554 0.444 0.000 3.588 14 T HA 0.120 4.470 4.350 -0.000 0.000 0.428 14 T C -0.288 174.381 174.700 -0.051 0.000 1.584 14 T CA -0.293 62.034 62.100 0.379 0.000 1.128 14 T CB 0.560 69.654 68.868 0.376 0.000 1.488 14 T HN 0.822 nan 8.240 nan 0.000 0.460 15 E N 2.269 122.302 120.200 -0.278 0.000 2.016 15 E HA 0.353 4.703 4.350 -0.000 0.000 0.200 15 E C -0.103 176.337 176.600 -0.266 0.000 0.949 15 E CA 1.201 57.198 56.400 -0.672 0.000 0.879 15 E CB 0.237 29.612 29.700 -0.542 0.000 0.846 15 E HN 1.233 nan 8.360 nan 0.000 0.507 16 C N -0.246 118.973 119.300 -0.135 0.000 3.159 16 C HA 0.319 4.779 4.460 -0.000 0.000 0.363 16 C C -1.622 173.340 174.990 -0.046 0.000 1.001 16 C CA -1.299 57.686 59.018 -0.055 0.000 1.398 16 C CB -0.495 27.215 27.740 -0.051 0.000 1.752 16 C HN 0.573 nan 8.230 nan 0.000 0.450 17 K N 2.317 122.705 120.400 -0.020 0.000 4.846 17 K HA -0.077 4.243 4.320 -0.000 0.000 0.925 17 K C 0.573 177.161 176.600 -0.020 0.000 1.867 17 K CA 1.201 57.479 56.287 -0.016 0.000 1.424 17 K CB -0.643 31.846 32.500 -0.018 0.000 2.897 17 K HN 1.778 nan 8.250 nan 0.000 0.179 18 R N 1.811 122.304 120.500 -0.013 0.000 3.198 18 R HA -0.200 4.140 4.340 -0.000 0.000 0.451 18 R C -0.354 175.931 176.300 -0.025 0.000 0.521 18 R CA 1.871 57.963 56.100 -0.013 0.000 1.453 18 R CB -0.775 29.525 30.300 -0.000 0.000 2.060 18 R HN 0.762 nan 8.270 nan 0.000 0.347 19 R N 1.719 122.211 120.500 -0.014 0.000 2.719 19 R HA -0.210 4.130 4.340 -0.000 0.000 0.213 19 R C -0.131 176.117 176.300 -0.087 0.000 0.770 19 R CA 1.265 57.372 56.100 0.012 0.000 0.522 19 R CB -1.754 28.582 30.300 0.060 0.000 1.198 19 R HN 0.511 nan 8.270 nan 0.000 0.516 20 N N 0.763 119.429 118.700 -0.057 0.000 2.509 20 N HA 0.100 4.840 4.740 -0.000 0.000 0.287 20 N C -0.358 175.233 175.510 0.135 0.000 1.121 20 N CA -0.308 52.629 53.050 -0.189 0.000 0.977 20 N CB 0.794 39.284 38.487 0.005 0.000 1.167 20 N HN 0.183 nan 8.380 nan 0.000 0.476 21 Y N -0.201 120.218 120.300 0.199 0.000 2.480 21 Y HA 0.728 5.278 4.550 0.000 0.000 0.323 21 Y C 0.548 176.475 175.900 0.044 0.000 1.267 21 Y CA -1.387 56.841 58.100 0.213 0.000 1.336 21 Y CB 1.314 39.839 38.460 0.108 0.000 1.361 21 Y HN 0.816 nan 8.280 nan 0.000 0.518 22 A N 0.127 123.096 122.820 0.247 0.000 2.573 22 A HA 0.438 4.758 4.320 -0.000 0.000 0.299 22 A C -0.349 177.296 177.584 0.102 0.000 1.060 22 A CA -0.631 51.359 52.037 -0.079 0.000 0.736 22 A CB -0.077 18.386 19.000 -0.895 0.000 1.280 22 A HN 1.047 nan 8.150 nan 0.000 0.401 23 T N 0.002 114.565 114.554 0.015 0.000 2.326 23 T HA 0.235 4.585 4.350 -0.000 0.000 0.179 23 T C -0.170 174.578 174.700 0.080 0.000 1.021 23 T CA 1.725 63.851 62.100 0.044 0.000 1.223 23 T CB -0.248 68.631 68.868 0.018 0.000 0.968 23 T HN 1.904 nan 8.240 nan 0.000 0.417 24 E N 1.599 121.826 120.200 0.044 0.000 2.650 24 E HA 0.247 4.597 4.350 -0.000 0.000 0.297 24 E C -0.978 175.625 176.600 0.005 0.000 1.131 24 E CA -0.804 55.605 56.400 0.015 0.000 0.913 24 E CB 1.065 30.762 29.700 -0.004 0.000 1.181 24 E HN 0.907 nan 8.360 nan 0.000 0.440 25 K N 2.374 122.769 120.400 -0.008 0.000 2.109 25 K HA 0.548 4.868 4.320 -0.000 0.000 0.243 25 K C 0.324 176.917 176.600 -0.011 0.000 1.006 25 K CA -0.784 55.499 56.287 -0.007 0.000 0.917 25 K CB 1.490 33.986 32.500 -0.006 0.000 1.081 25 K HN 0.465 nan 8.250 nan 0.000 0.468 26 N N 0.282 118.976 118.700 -0.008 0.000 3.411 26 N HA -0.045 4.695 4.740 -0.000 0.000 0.236 26 N C -0.571 174.935 175.510 -0.008 0.000 1.053 26 N CA 0.342 53.387 53.050 -0.009 0.000 1.133 26 N CB 0.335 38.817 38.487 -0.008 0.000 1.460 26 N HN 0.544 nan 8.380 nan 0.000 0.724 27 K N 0.505 120.901 120.400 -0.006 0.000 3.048 27 K HA -0.166 4.154 4.320 -0.000 0.000 0.274 27 K C -0.656 175.941 176.600 -0.006 0.000 1.098 27 K CA 0.740 57.024 56.287 -0.005 0.000 0.807 27 K CB -1.212 31.285 32.500 -0.005 0.000 1.217 27 K HN 0.302 nan 8.250 nan 0.000 0.477 28 R N 0.452 120.948 120.500 -0.006 0.000 2.346 28 R HA 0.289 4.629 4.340 -0.000 0.000 0.311 28 R C 0.253 176.550 176.300 -0.006 0.000 0.983 28 R CA -0.384 55.712 56.100 -0.006 0.000 0.880 28 R CB 0.669 30.965 30.300 -0.007 0.000 1.100 28 R HN 0.373 nan 8.270 nan 0.000 0.453 29 N N -0.360 118.337 118.700 -0.005 0.000 2.200 29 N HA 0.015 4.755 4.740 -0.000 0.000 0.224 29 N C -0.480 175.028 175.510 -0.004 0.000 1.179 29 N CA -0.114 52.933 53.050 -0.005 0.000 0.877 29 N CB 1.279 39.763 38.487 -0.004 0.000 1.072 29 N HN 0.430 nan 8.380 nan 0.000 0.519 30 T N 0.437 114.989 114.554 -0.005 0.000 3.291 30 T HA 0.188 4.538 4.350 -0.000 0.000 0.344 30 T C -2.726 171.971 174.700 -0.005 0.000 1.293 30 T CA -1.206 60.892 62.100 -0.004 0.000 1.108 30 T CB 1.821 70.686 68.868 -0.004 0.000 1.231 30 T HN -0.177 nan 8.240 nan 0.000 0.474 31 P HA 0.204 nan 4.420 nan 0.000 0.257 31 P C 0.508 177.805 177.300 -0.004 0.000 1.281 31 P CA 0.202 63.300 63.100 -0.004 0.000 0.826 31 P CB -0.476 31.222 31.700 -0.003 0.000 1.237 32 N N -1.354 117.343 118.700 -0.005 0.000 2.857 32 N HA -0.142 4.598 4.740 -0.000 0.000 0.242 32 N C 0.244 175.751 175.510 -0.005 0.000 0.983 32 N CA 0.646 53.693 53.050 -0.005 0.000 0.934 32 N CB -0.574 37.910 38.487 -0.005 0.000 1.115 32 N HN 0.235 nan 8.380 nan 0.000 0.593 33 K N 1.184 121.581 120.400 -0.004 0.000 2.202 33 K HA 0.084 4.404 4.320 -0.000 0.000 0.238 33 K C 1.394 177.992 176.600 -0.003 0.000 1.070 33 K CA 0.004 56.290 56.287 -0.003 0.000 0.859 33 K CB 0.019 32.518 32.500 -0.002 0.000 1.140 33 K HN 0.306 nan 8.250 nan 0.000 0.515 34 L N -0.955 120.267 121.223 -0.001 0.000 2.779 34 L HA 0.120 4.460 4.340 -0.000 0.000 0.239 34 L C 0.500 177.373 176.870 0.006 0.000 1.245 34 L CA 0.077 54.917 54.840 -0.000 0.000 1.064 34 L CB -0.105 41.955 42.059 0.001 0.000 1.350 34 L HN 0.420 nan 8.230 nan 0.000 0.455 35 E N 0.861 121.063 120.200 0.004 0.000 3.673 35 E HA -0.380 3.970 4.350 -0.000 0.000 0.332 35 E C 1.194 177.801 176.600 0.013 0.000 1.360 35 E CA 2.721 59.124 56.400 0.006 0.000 1.757 35 E CB -1.013 28.692 29.700 0.008 0.000 1.646 35 E HN 0.640 nan 8.360 nan 0.000 0.353 36 L N -3.049 118.190 121.223 0.027 0.000 3.014 36 L HA -0.226 4.114 4.340 -0.000 0.000 0.435 36 L C 0.753 177.653 176.870 0.049 0.000 0.715 36 L CA 1.040 55.903 54.840 0.038 0.000 2.878 36 L CB -1.061 41.013 42.059 0.025 0.000 0.884 36 L HN 0.307 nan 8.230 nan 0.000 0.685 37 R N 3.182 123.699 120.500 0.028 0.000 2.489 37 R HA -0.064 4.276 4.340 -0.000 0.000 0.287 37 R C 0.539 176.871 176.300 0.054 0.000 0.902 37 R CA 1.028 57.138 56.100 0.018 0.000 1.136 37 R CB 0.353 30.637 30.300 -0.026 0.000 0.872 37 R HN 0.296 nan 8.270 nan 0.000 0.421 38 K N 5.394 125.832 120.400 0.062 0.000 2.312 38 K HA 0.062 4.382 4.320 -0.000 0.000 0.287 38 K C -0.821 175.854 176.600 0.124 0.000 1.062 38 K CA -0.384 55.968 56.287 0.108 0.000 0.934 38 K CB 0.857 33.409 32.500 0.087 0.000 1.027 38 K HN 0.572 nan 8.250 nan 0.000 0.478 39 Y N 1.614 121.805 120.300 -0.182 0.000 2.698 39 Y HA 0.392 4.942 4.550 0.000 0.000 0.349 39 Y C -0.452 175.169 175.900 -0.465 0.000 1.242 39 Y CA -1.443 56.416 58.100 -0.401 0.000 1.341 39 Y CB 1.822 39.825 38.460 -0.762 0.000 1.558 39 Y HN 0.749 nan 8.280 nan 0.000 0.649 40 C N 5.121 123.925 119.300 -0.827 0.000 2.322 40 C HA 0.475 4.935 4.460 -0.000 0.000 0.324 40 C C -2.631 171.726 174.990 -1.055 0.000 1.249 40 C CA -2.580 55.888 59.018 -0.917 0.000 1.453 40 C CB 0.506 27.665 27.740 -0.967 0.000 2.145 40 C HN 0.371 nan 8.230 nan 0.000 0.466 41 P HA 0.004 nan 4.420 nan 0.000 0.261 41 P C 0.676 177.681 177.300 -0.491 0.000 1.203 41 P CA 0.428 63.182 63.100 -0.577 0.000 0.767 41 P CB 0.304 31.868 31.700 -0.226 0.000 0.785 42 W N 1.614 122.872 121.300 -0.070 0.000 2.747 42 W HA 0.011 4.671 4.660 -0.000 0.000 0.244 42 W C 0.940 177.422 176.519 -0.061 0.000 1.270 42 W CA -0.000 57.289 57.345 -0.092 0.000 1.333 42 W CB -0.901 28.515 29.460 -0.072 0.000 1.139 42 W HN 0.345 nan 8.180 nan 0.000 0.662 43 C N 1.672 121.009 119.300 0.062 0.000 3.151 43 C HA 0.398 4.858 4.460 -0.000 0.000 0.249 43 C C 0.569 175.553 174.990 -0.010 0.000 2.249 43 C CA -0.286 58.755 59.018 0.039 0.000 1.517 43 C CB -1.389 26.390 27.740 0.066 0.000 2.989 43 C HN 0.495 nan 8.230 nan 0.000 0.476 44 R N -0.436 120.039 120.500 -0.042 0.000 3.744 44 R HA 0.107 4.447 4.340 -0.000 0.000 0.256 44 R C -0.616 175.636 176.300 -0.082 0.000 0.862 44 R CA -0.633 55.439 56.100 -0.047 0.000 0.748 44 R CB -0.363 29.916 30.300 -0.036 0.000 1.713 44 R HN 0.054 nan 8.270 nan 0.000 0.445 45 K N 0.970 121.331 120.400 -0.065 0.000 2.916 45 K HA 0.291 4.611 4.320 -0.000 0.000 0.183 45 K C -0.013 176.499 176.600 -0.148 0.000 1.138 45 K CA 0.479 56.721 56.287 -0.076 0.000 1.346 45 K CB -0.568 31.932 32.500 0.000 0.000 1.866 45 K HN 0.547 nan 8.250 nan 0.000 0.503 46 H N -1.345 117.679 119.070 -0.076 0.000 2.589 46 H HA 0.330 4.886 4.556 -0.000 0.000 0.335 46 H C -0.604 174.704 175.328 -0.033 0.000 1.019 46 H CA -0.240 55.761 56.048 -0.078 0.000 1.213 46 H CB 1.838 31.566 29.762 -0.057 0.000 1.472 46 H HN 0.646 nan 8.280 nan 0.000 0.508 47 T N 1.486 116.134 114.554 0.156 0.000 2.310 47 T HA 0.228 4.578 4.350 -0.000 0.000 0.157 47 T C 0.030 174.835 174.700 0.175 0.000 0.772 47 T CA 0.729 62.907 62.100 0.130 0.000 0.860 47 T CB 0.092 69.007 68.868 0.079 0.000 2.770 47 T HN 0.275 nan 8.240 nan 0.000 0.373 48 V N -0.549 119.516 119.914 0.252 0.000 4.822 48 V HA 0.581 4.701 4.120 -0.000 0.000 0.163 48 V C -1.185 175.187 176.094 0.462 0.000 0.972 48 V CA 0.964 63.409 62.300 0.241 0.000 1.430 48 V CB 0.124 32.005 31.823 0.097 0.000 2.168 48 V HN 1.109 nan 8.190 nan 0.000 0.434 49 H N 1.464 120.559 119.070 0.042 0.000 5.320 49 H HA 0.243 4.799 4.556 -0.000 0.000 0.672 49 H C -0.441 174.929 175.328 0.070 0.000 1.651 49 H CA 0.300 56.395 56.048 0.079 0.000 1.510 49 H CB -0.538 29.304 29.762 0.133 0.000 3.640 49 H HN 0.873 nan 8.280 nan 0.000 0.570 50 R N 0.613 121.219 120.500 0.176 0.000 2.774 50 R HA 0.392 4.732 4.340 -0.000 0.000 0.279 50 R C -0.979 175.365 176.300 0.073 0.000 1.022 50 R CA -1.151 55.009 56.100 0.100 0.000 0.855 50 R CB 1.221 31.556 30.300 0.059 0.000 1.279 50 R HN 0.553 nan 8.270 nan 0.000 0.485 51 E N 0.285 120.505 120.200 0.034 0.000 2.521 51 E HA 0.155 4.505 4.350 -0.000 0.000 0.270 51 E C -0.488 176.086 176.600 -0.043 0.000 1.082 51 E CA 0.731 57.132 56.400 0.001 0.000 0.997 51 E CB 0.652 30.346 29.700 -0.010 0.000 0.990 51 E HN 0.302 nan 8.360 nan 0.000 0.458 52 V N 0.908 120.765 119.914 -0.096 0.000 3.304 52 V HA 0.060 4.180 4.120 -0.000 0.000 0.287 52 V C -1.086 174.878 176.094 -0.216 0.000 1.640 52 V CA -0.829 61.346 62.300 -0.210 0.000 1.051 52 V CB 1.927 33.501 31.823 -0.415 0.000 1.175 52 V HN 0.909 nan 8.190 nan 0.000 0.475 53 K N 0.000 120.234 120.400 -0.277 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 53 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543