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 3ms1_1_3 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREV 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 0.000 176.853 176.870 -0.029 0.000 1.165 9 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 9 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 10 L N 5.072 126.275 121.223 -0.034 0.000 2.360 10 L HA 0.338 4.678 4.340 -0.000 0.000 0.276 10 L C -0.138 176.700 176.870 -0.053 0.000 1.121 10 L CA 0.284 55.099 54.840 -0.042 0.000 0.845 10 L CB 1.012 43.044 42.059 -0.044 0.000 1.143 10 L HN 0.468 nan 8.230 nan 0.000 0.452 11 L N 4.780 125.969 121.223 -0.057 0.000 2.330 11 L HA 0.561 4.901 4.340 -0.000 0.000 0.271 11 L C -0.290 176.528 176.870 -0.088 0.000 1.013 11 L CA -0.407 54.393 54.840 -0.066 0.000 0.816 11 L CB 2.143 44.170 42.059 -0.053 0.000 1.287 11 L HN 0.666 nan 8.230 nan 0.000 0.435 12 E N 2.786 122.922 120.200 -0.105 0.000 2.281 12 E HA 0.237 4.587 4.350 -0.000 0.000 0.266 12 E C -1.521 175.024 176.600 -0.092 0.000 0.893 12 E CA -0.514 55.805 56.400 -0.136 0.000 0.798 12 E CB 0.896 30.448 29.700 -0.247 0.000 1.245 12 E HN 0.414 nan 8.360 nan 0.000 0.410 13 C N 2.256 121.531 119.300 -0.042 0.000 2.452 13 C HA 0.635 5.095 4.460 -0.000 0.000 0.379 13 C C 0.848 175.976 174.990 0.230 0.000 1.275 13 C CA -0.118 58.929 59.018 0.047 0.000 2.056 13 C CB 0.915 28.643 27.740 -0.020 0.000 2.506 13 C HN 0.804 nan 8.230 nan 0.000 0.560 14 T N 1.241 115.935 114.554 0.234 0.000 2.948 14 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 14 T C -0.547 174.145 174.700 -0.014 0.000 1.019 14 T CA -0.312 61.944 62.100 0.260 0.000 1.013 14 T CB 1.134 70.138 68.868 0.227 0.000 1.117 14 T HN 0.849 nan 8.240 nan 0.000 0.533 15 E N 0.517 120.603 120.200 -0.189 0.000 2.227 15 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 15 E C -0.821 175.621 176.600 -0.263 0.000 0.990 15 E CA -0.871 55.199 56.400 -0.550 0.000 0.856 15 E CB 0.943 30.436 29.700 -0.344 0.000 1.159 15 E HN 0.680 nan 8.360 nan 0.000 0.401 16 C N 4.116 123.268 119.300 -0.246 0.000 2.585 16 C HA 0.178 4.638 4.460 -0.000 0.000 0.406 16 C C 0.535 175.481 174.990 -0.072 0.000 1.312 16 C CA -0.348 58.603 59.018 -0.111 0.000 1.924 16 C CB -0.146 27.550 27.740 -0.074 0.000 2.578 16 C HN 0.864 nan 8.230 nan 0.000 0.580 17 K N 1.383 121.755 120.400 -0.046 0.000 3.048 17 K HA -0.188 4.132 4.320 -0.000 0.000 0.274 17 K C 0.174 176.754 176.600 -0.034 0.000 1.098 17 K CA 1.267 57.536 56.287 -0.030 0.000 0.807 17 K CB -0.873 31.615 32.500 -0.020 0.000 1.217 17 K HN 0.861 nan 8.250 nan 0.000 0.477 18 R N -0.693 119.776 120.500 -0.050 0.000 2.929 18 R HA 0.416 4.756 4.340 -0.000 0.000 0.259 18 R C -0.368 175.884 176.300 -0.079 0.000 1.141 18 R CA -0.953 55.116 56.100 -0.051 0.000 0.991 18 R CB 1.113 31.392 30.300 -0.037 0.000 1.287 18 R HN 0.125 nan 8.270 nan 0.000 0.450 19 R N 1.250 121.690 120.500 -0.099 0.000 2.585 19 R HA 0.408 4.748 4.340 -0.000 0.000 0.278 19 R C -0.960 175.174 176.300 -0.276 0.000 1.663 19 R CA -0.656 55.330 56.100 -0.190 0.000 1.592 19 R CB 0.546 30.760 30.300 -0.143 0.000 1.200 19 R HN 0.407 nan 8.270 nan 0.000 0.611 20 N N 2.110 120.631 118.700 -0.299 0.000 2.264 20 N HA 0.326 5.066 4.740 -0.000 0.000 0.288 20 N C -1.384 174.022 175.510 -0.173 0.000 1.094 20 N CA -0.329 52.588 53.050 -0.221 0.000 0.817 20 N CB 2.125 40.635 38.487 0.038 0.000 1.604 20 N HN 0.330 nan 8.380 nan 0.000 0.473 21 Y N 0.356 120.696 120.300 0.065 0.000 2.675 21 Y HA 0.811 5.361 4.550 -0.000 0.000 0.328 21 Y C 0.283 176.162 175.900 -0.035 0.000 1.092 21 Y CA -1.112 57.002 58.100 0.024 0.000 1.190 21 Y CB 2.038 40.497 38.460 -0.002 0.000 1.350 21 Y HN 0.634 nan 8.280 nan 0.000 0.525 22 A N 0.205 123.076 122.820 0.085 0.000 2.594 22 A HA 0.479 4.799 4.320 -0.000 0.000 0.296 22 A C -0.804 176.706 177.584 -0.123 0.000 1.061 22 A CA -0.802 51.163 52.037 -0.120 0.000 0.689 22 A CB 0.547 19.248 19.000 -0.499 0.000 1.280 22 A HN 0.669 nan 8.150 nan 0.000 0.406 23 T N 0.240 114.730 114.554 -0.106 0.000 2.916 23 T HA 0.610 4.960 4.350 -0.000 0.000 0.303 23 T C -0.153 174.484 174.700 -0.104 0.000 1.025 23 T CA 0.095 62.146 62.100 -0.082 0.000 1.142 23 T CB 0.763 69.602 68.868 -0.049 0.000 0.947 23 T HN 0.669 nan 8.240 nan 0.000 0.544 24 E N 1.060 121.210 120.200 -0.082 0.000 2.449 24 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 24 E C -1.317 175.251 176.600 -0.053 0.000 1.059 24 E CA -0.878 55.478 56.400 -0.074 0.000 0.854 24 E CB 2.275 31.921 29.700 -0.090 0.000 1.465 24 E HN 0.752 nan 8.360 nan 0.000 0.462 25 K N 1.910 122.285 120.400 -0.042 0.000 2.762 25 K HA 0.263 4.583 4.320 -0.000 0.000 0.272 25 K C -1.087 175.498 176.600 -0.026 0.000 1.093 25 K CA -0.365 55.902 56.287 -0.033 0.000 1.048 25 K CB 0.769 33.253 32.500 -0.026 0.000 1.304 25 K HN 0.388 nan 8.250 nan 0.000 0.511 26 N N 1.784 120.468 118.700 -0.027 0.000 2.364 26 N HA 0.292 5.032 4.740 -0.000 0.000 0.264 26 N C -1.072 174.428 175.510 -0.017 0.000 1.263 26 N CA -0.033 53.005 53.050 -0.020 0.000 0.959 26 N CB 0.710 39.184 38.487 -0.022 0.000 1.204 26 N HN 0.331 nan 8.380 nan 0.000 0.550 27 K N 1.090 121.483 120.400 -0.013 0.000 2.270 27 K HA 0.280 4.600 4.320 -0.000 0.000 0.255 27 K C 0.450 177.044 176.600 -0.010 0.000 0.936 27 K CA -0.598 55.683 56.287 -0.011 0.000 0.809 27 K CB 1.878 34.374 32.500 -0.007 0.000 1.131 27 K HN 0.495 nan 8.250 nan 0.000 0.427 28 R N 2.045 122.539 120.500 -0.010 0.000 2.190 28 R HA -0.065 4.275 4.340 -0.000 0.000 0.209 28 R C 1.580 177.876 176.300 -0.008 0.000 1.100 28 R CA 2.214 58.308 56.100 -0.010 0.000 0.887 28 R CB -0.623 29.671 30.300 -0.010 0.000 0.767 28 R HN 0.837 nan 8.270 nan 0.000 0.466 29 N N -1.154 117.542 118.700 -0.006 0.000 2.300 29 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 29 N C -0.571 174.937 175.510 -0.004 0.000 1.016 29 N CA 0.546 53.593 53.050 -0.005 0.000 0.876 29 N CB 0.104 38.589 38.487 -0.004 0.000 0.979 29 N HN 0.297 nan 8.380 nan 0.000 0.432 30 T N 2.904 117.456 114.554 -0.004 0.000 2.933 30 T HA 0.025 4.375 4.350 -0.000 0.000 0.306 30 T C -2.448 172.251 174.700 -0.002 0.000 1.045 30 T CA -0.714 61.384 62.100 -0.003 0.000 1.143 30 T CB 0.775 69.641 68.868 -0.003 0.000 1.003 30 T HN 0.143 nan 8.240 nan 0.000 0.540 31 P HA 0.053 nan 4.420 nan 0.000 0.237 31 P C -0.353 176.948 177.300 0.001 0.000 1.149 31 P CA 0.574 63.674 63.100 0.000 0.000 1.254 31 P CB -0.180 31.520 31.700 0.001 0.000 1.382 32 N N 2.825 121.525 118.700 -0.000 0.000 3.507 32 N HA 0.022 4.762 4.740 -0.000 0.000 0.212 32 N C 0.293 175.802 175.510 -0.002 0.000 1.340 32 N CA -0.354 52.695 53.050 -0.000 0.000 0.844 32 N CB 0.855 39.341 38.487 -0.002 0.000 1.647 32 N HN -0.041 nan 8.380 nan 0.000 0.694 33 K N -0.046 120.354 120.400 -0.000 0.000 2.225 33 K HA 0.309 4.629 4.320 -0.000 0.000 0.204 33 K C 1.026 177.625 176.600 -0.001 0.000 1.047 33 K CA 0.803 57.089 56.287 -0.002 0.000 0.970 33 K CB 0.282 32.782 32.500 -0.000 0.000 0.939 33 K HN 0.476 nan 8.250 nan 0.000 0.472 34 L N 0.148 121.373 121.223 0.002 0.000 2.335 34 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 34 L C -0.552 176.322 176.870 0.008 0.000 1.016 34 L CA -0.626 54.218 54.840 0.005 0.000 0.805 34 L CB 0.751 42.815 42.059 0.008 0.000 1.311 34 L HN -0.042 nan 8.230 nan 0.000 0.456 35 E N 1.125 121.333 120.200 0.012 0.000 2.502 35 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 35 E C -0.535 176.085 176.600 0.034 0.000 0.974 35 E CA -0.302 56.109 56.400 0.018 0.000 0.795 35 E CB 0.506 30.210 29.700 0.007 0.000 1.385 35 E HN 0.704 nan 8.360 nan 0.000 0.400 36 L N 1.123 122.369 121.223 0.039 0.000 2.984 36 L HA 0.644 4.984 4.340 -0.000 0.000 0.246 36 L C 0.051 176.965 176.870 0.073 0.000 1.268 36 L CA -0.916 53.956 54.840 0.054 0.000 1.054 36 L CB 0.136 42.221 42.059 0.043 0.000 1.393 36 L HN 0.045 nan 8.230 nan 0.000 0.532 37 R N 2.005 122.552 120.500 0.078 0.000 2.438 37 R HA 0.275 4.615 4.340 -0.000 0.000 0.287 37 R C 0.187 176.577 176.300 0.150 0.000 1.077 37 R CA -0.110 56.048 56.100 0.096 0.000 1.034 37 R CB 0.641 30.987 30.300 0.077 0.000 0.993 37 R HN 0.264 nan 8.270 nan 0.000 0.459 38 K N 1.492 121.991 120.400 0.165 0.000 2.230 38 K HA 0.118 4.438 4.320 -0.000 0.000 0.253 38 K C -0.900 175.845 176.600 0.242 0.000 1.008 38 K CA 0.111 56.528 56.287 0.217 0.000 0.910 38 K CB 0.399 33.029 32.500 0.217 0.000 0.994 38 K HN 0.482 nan 8.250 nan 0.000 0.495 39 Y N -0.307 119.985 120.300 -0.013 0.000 2.871 39 Y HA 0.307 4.857 4.550 -0.000 0.000 0.331 39 Y C -1.690 173.989 175.900 -0.369 0.000 1.378 39 Y CA -1.117 56.821 58.100 -0.270 0.000 1.079 39 Y CB 1.376 39.477 38.460 -0.600 0.000 1.441 39 Y HN 0.659 nan 8.280 nan 0.000 0.446 40 C N 5.488 124.343 119.300 -0.742 0.000 2.356 40 C HA 0.728 5.188 4.460 -0.000 0.000 0.324 40 C C -2.629 172.295 174.990 -0.110 0.000 1.167 40 C CA -1.893 56.840 59.018 -0.475 0.000 1.420 40 C CB -0.444 26.930 27.740 -0.610 0.000 2.036 40 C HN 0.554 nan 8.230 nan 0.000 0.435 41 P HA 0.212 nan 4.420 nan 0.000 0.289 41 P C 0.581 178.080 177.300 0.332 0.000 1.299 41 P CA -0.334 62.917 63.100 0.252 0.000 0.766 41 P CB 0.609 32.469 31.700 0.266 0.000 1.226 42 W N -0.491 120.829 121.300 0.033 0.000 2.526 42 W HA 0.023 4.683 4.660 -0.000 0.000 0.294 42 W C -0.018 176.508 176.519 0.012 0.000 1.181 42 W CA -0.061 57.292 57.345 0.013 0.000 1.373 42 W CB 0.067 29.534 29.460 0.011 0.000 1.112 42 W HN 0.080 nan 8.180 nan 0.000 0.545 43 C N 2.863 122.246 119.300 0.138 0.000 2.648 43 C HA 0.250 4.710 4.460 -0.000 0.000 0.419 43 C C 0.713 175.711 174.990 0.013 0.000 1.352 43 C CA -0.141 58.874 59.018 -0.004 0.000 1.816 43 C CB -0.461 27.288 27.740 0.016 0.000 2.598 43 C HN 0.459 nan 8.230 nan 0.000 0.598 44 R N 1.355 121.833 120.500 -0.037 0.000 3.840 44 R HA -0.161 4.179 4.340 -0.000 0.000 0.475 44 R C -0.761 175.559 176.300 0.033 0.000 0.241 44 R CA 0.984 57.080 56.100 -0.006 0.000 1.492 44 R CB -0.437 29.874 30.300 0.019 0.000 1.021 44 R HN 0.728 nan 8.270 nan 0.000 0.556 45 K N 0.948 121.391 120.400 0.071 0.000 2.550 45 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 45 K C -1.393 175.323 176.600 0.194 0.000 0.943 45 K CA -0.544 55.816 56.287 0.122 0.000 0.806 45 K CB 1.657 34.230 32.500 0.120 0.000 1.289 45 K HN 0.700 nan 8.250 nan 0.000 0.435 46 H N 0.433 119.544 119.070 0.067 0.000 3.481 46 H HA -0.133 4.423 4.556 -0.000 0.000 0.291 46 H C -0.703 174.684 175.328 0.099 0.000 0.790 46 H CA 1.631 57.722 56.048 0.072 0.000 0.877 46 H CB -0.291 29.495 29.762 0.039 0.000 1.460 46 H HN 0.799 nan 8.280 nan 0.000 0.317 47 T N -0.637 114.042 114.554 0.208 0.000 2.932 47 T HA 0.514 4.864 4.350 -0.000 0.000 0.318 47 T C 0.413 175.257 174.700 0.240 0.000 1.265 47 T CA -0.549 61.659 62.100 0.181 0.000 1.036 47 T CB 2.086 71.019 68.868 0.107 0.000 1.209 47 T HN 0.552 nan 8.240 nan 0.000 0.484 48 V N 0.423 120.433 119.914 0.161 0.000 2.788 48 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 48 V C -0.505 175.668 176.094 0.132 0.000 1.069 48 V CA -0.015 62.386 62.300 0.167 0.000 1.173 48 V CB -0.650 31.231 31.823 0.096 0.000 0.925 48 V HN 1.013 nan 8.190 nan 0.000 0.492 49 H N 3.751 122.867 119.070 0.077 0.000 2.589 49 H HA 0.651 5.207 4.556 -0.000 0.000 0.335 49 H C 0.097 175.443 175.328 0.030 0.000 1.019 49 H CA -0.543 55.537 56.048 0.053 0.000 1.213 49 H CB 1.083 30.869 29.762 0.040 0.000 1.472 49 H HN 0.658 nan 8.280 nan 0.000 0.508 50 R N 1.553 122.094 120.500 0.069 0.000 2.553 50 R HA 0.127 4.467 4.340 -0.000 0.000 0.263 50 R C 1.326 177.657 176.300 0.052 0.000 1.066 50 R CA -0.447 55.683 56.100 0.050 0.000 1.135 50 R CB 1.010 31.323 30.300 0.022 0.000 1.148 50 R HN 0.824 nan 8.270 nan 0.000 0.558 51 E N 0.865 121.082 120.200 0.029 0.000 1.993 51 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 51 E C -0.050 176.554 176.600 0.007 0.000 0.999 51 E CA 1.118 57.525 56.400 0.010 0.000 0.850 51 E CB -0.032 29.667 29.700 -0.001 0.000 0.796 51 E HN 0.233 nan 8.360 nan 0.000 0.482 52 V N 0.000 119.915 119.914 0.002 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.300 62.300 0.001 0.000 0.000 52 V CB 0.000 31.840 31.823 0.029 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000