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 1ds3_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTXDYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.135 176.094 0.068 0.000 1.182 6 V CA 0.000 62.343 62.300 0.071 0.000 1.235 6 V CB 0.000 31.886 31.823 0.105 0.000 1.184 7 D N 2.204 122.650 120.400 0.076 0.000 2.500 7 D HA 0.318 5.008 4.640 0.084 0.000 0.219 7 D C 0.518 176.885 176.300 0.112 0.000 1.137 7 D CA -0.036 54.014 54.000 0.083 0.000 0.946 7 D CB 0.773 41.623 40.800 0.083 0.000 1.022 7 D HN 0.532 nan 8.370 nan 0.000 0.518 8 c N 2.080 120.736 118.600 0.094 0.000 2.563 8 c HA 0.087 4.707 4.570 0.084 0.000 0.307 8 c C 2.278 176.518 174.090 0.249 0.000 1.371 8 c CA -0.069 56.341 56.329 0.136 0.000 1.772 8 c CB -1.601 40.865 42.510 -0.073 0.000 2.283 8 c HN 0.644 nan 8.230 nan 0.000 0.570 9 S N 1.295 117.095 115.700 0.166 0.000 2.400 9 S HA -0.161 4.359 4.470 0.084 0.000 0.232 9 S C 1.122 175.775 174.600 0.089 0.000 1.025 9 S CA 1.341 59.604 58.200 0.106 0.000 0.993 9 S CB -0.331 62.907 63.200 0.063 0.000 0.808 9 S HN 0.755 nan 8.310 nan 0.000 0.478 10 E N 0.311 120.565 120.200 0.090 0.000 2.359 10 E HA 0.191 4.591 4.350 0.084 0.000 0.187 10 E C -0.953 175.441 176.600 -0.344 0.000 1.081 10 E CA -0.086 56.247 56.400 -0.111 0.000 0.929 10 E CB 0.035 29.625 29.700 -0.182 0.000 1.086 10 E HN 0.636 nan 8.360 nan 0.000 0.462 11 Y N 0.780 121.072 120.300 -0.014 0.000 2.587 11 Y HA 0.327 4.936 4.550 0.099 0.000 0.337 11 Y C -1.714 174.170 175.900 -0.028 0.000 1.065 11 Y CA -2.426 55.661 58.100 -0.023 0.000 1.126 11 Y CB 0.688 39.126 38.460 -0.037 0.000 1.279 11 Y HN -0.026 nan 8.280 nan 0.000 0.489 12 P HA 0.360 nan 4.420 nan 0.000 0.278 12 P C -1.648 175.666 177.300 0.023 0.000 1.266 12 P CA -0.705 62.500 63.100 0.174 0.000 0.807 12 P CB 1.367 33.127 31.700 0.100 0.000 1.094 13 K N 0.582 121.024 120.400 0.071 0.000 2.371 13 K HA 0.317 4.687 4.320 0.084 0.000 0.251 13 K C -1.717 174.904 176.600 0.035 0.000 0.934 13 K CA -1.639 54.631 56.287 -0.029 0.000 0.798 13 K CB 2.088 34.524 32.500 -0.107 0.000 1.204 13 K HN 0.265 nan 8.250 nan 0.000 0.427 14 P HA -0.093 nan 4.420 nan 0.000 0.222 14 P C -0.392 176.928 177.300 0.033 0.000 1.147 14 P CA 0.787 63.900 63.100 0.021 0.000 0.790 14 P CB 0.415 32.119 31.700 0.007 0.000 0.780 15 A N -1.552 121.292 122.820 0.040 0.000 2.606 15 A HA 0.600 4.971 4.320 0.084 0.000 0.293 15 A C -1.270 176.356 177.584 0.071 0.000 1.082 15 A CA -0.475 51.592 52.037 0.050 0.000 0.685 15 A CB 0.972 19.993 19.000 0.036 0.000 1.284 15 A HN 0.096 nan 8.150 nan 0.000 0.408 16 c N 0.735 119.383 118.600 0.080 0.000 2.707 16 c HA 0.857 5.478 4.570 0.084 0.000 0.313 16 c C 1.075 175.212 174.090 0.079 0.000 1.209 16 c CA -0.000 56.387 56.329 0.097 0.000 1.635 16 c CB 1.537 44.117 42.510 0.117 0.000 2.206 16 c HN 1.104 nan 8.230 nan 0.000 0.485 20 Y N 0.605 120.929 120.300 0.040 0.000 2.376 20 Y HA 0.572 5.175 4.550 0.088 0.000 0.326 20 Y C -0.609 175.318 175.900 0.045 0.000 0.970 20 Y CA -0.463 57.662 58.100 0.042 0.000 1.248 20 Y CB 1.114 39.594 38.460 0.033 0.000 1.117 20 Y HN 0.375 nan 8.280 nan 0.000 0.476 21 R N 7.193 127.520 120.500 -0.289 0.000 2.629 21 R HA 0.276 4.667 4.340 0.084 0.000 0.275 21 R C -2.859 173.259 176.300 -0.303 0.000 1.719 21 R CA -1.914 54.057 56.100 -0.215 0.000 1.472 21 R CB 0.977 31.242 30.300 -0.057 0.000 1.237 21 R HN 0.420 nan 8.270 nan 0.000 0.589 22 P HA 0.015 nan 4.420 nan 0.000 0.266 22 P C -0.665 176.540 177.300 -0.158 0.000 1.195 22 P CA 0.288 63.157 63.100 -0.385 0.000 0.768 22 P CB 1.011 32.467 31.700 -0.406 0.000 0.838 23 L N 2.353 123.490 121.223 -0.142 0.000 2.408 23 L HA 0.423 4.814 4.340 0.084 0.000 0.268 23 L C 0.031 176.783 176.870 -0.196 0.000 0.986 23 L CA -0.964 53.728 54.840 -0.248 0.000 0.820 23 L CB 2.333 44.127 42.059 -0.442 0.000 1.303 23 L HN 0.415 nan 8.230 nan 0.000 0.411 24 c N 2.791 121.165 118.600 -0.377 0.000 2.246 24 c HA 0.719 5.339 4.570 0.084 0.000 0.329 24 c C 0.978 174.920 174.090 -0.246 0.000 1.221 24 c CA -0.472 55.647 56.329 -0.351 0.000 1.697 24 c CB -0.494 41.538 42.510 -0.796 0.000 2.312 24 c HN 0.903 nan 8.230 nan 0.000 0.509 25 G N 3.974 112.826 108.800 0.086 0.000 2.507 25 G HA2 0.354 4.365 3.960 0.084 0.000 0.271 25 G HA3 0.354 4.365 3.960 0.084 0.000 0.271 25 G C 0.969 175.930 174.900 0.102 0.000 1.189 25 G CA 0.324 45.555 45.100 0.219 0.000 0.859 25 G HN 1.243 nan 8.290 nan 0.000 0.542 26 S N -0.339 115.418 115.700 0.095 0.000 2.493 26 S HA -0.159 4.362 4.470 0.084 0.000 0.243 26 S C 1.303 175.940 174.600 0.060 0.000 0.991 26 S CA 1.560 59.792 58.200 0.054 0.000 0.957 26 S CB -0.144 63.081 63.200 0.042 0.000 0.756 26 S HN 0.651 nan 8.310 nan 0.000 0.521 27 D N 0.339 120.797 120.400 0.096 0.000 2.328 27 D HA 0.105 4.796 4.640 0.084 0.000 0.221 27 D C 0.233 176.566 176.300 0.055 0.000 1.072 27 D CA -0.212 53.834 54.000 0.077 0.000 0.850 27 D CB -0.892 39.970 40.800 0.103 0.000 0.922 27 D HN 0.210 nan 8.370 nan 0.000 0.516 28 N N -0.067 118.663 118.700 0.051 0.000 2.776 28 N HA -0.204 4.587 4.740 0.084 0.000 0.250 28 N C -0.534 174.972 175.510 -0.007 0.000 1.112 28 N CA 0.768 53.831 53.050 0.022 0.000 0.733 28 N CB -1.174 37.325 38.487 0.020 0.000 1.097 28 N HN 0.563 nan 8.380 nan 0.000 0.558 29 K N 0.127 120.521 120.400 -0.011 0.000 2.164 29 K HA 0.402 4.773 4.320 0.084 0.000 0.258 29 K C -0.633 175.845 176.600 -0.204 0.000 0.951 29 K CA -0.320 55.867 56.287 -0.166 0.000 0.844 29 K CB 0.931 33.231 32.500 -0.333 0.000 1.099 29 K HN -0.096 nan 8.250 nan 0.000 0.435 30 T N 4.015 118.441 114.554 -0.213 0.000 2.727 30 T HA 0.223 4.623 4.350 0.084 0.000 0.298 30 T C -0.973 173.602 174.700 -0.208 0.000 0.942 30 T CA -0.140 61.886 62.100 -0.124 0.000 0.997 30 T CB -0.150 68.698 68.868 -0.032 0.000 0.917 30 T HN 0.313 nan 8.240 nan 0.000 0.487 31 Y N 1.234 121.525 120.300 -0.015 0.000 2.304 31 Y HA 0.405 4.960 4.550 0.008 0.000 0.328 31 Y C 1.686 177.558 175.900 -0.048 0.000 1.123 31 Y CA -0.431 57.679 58.100 0.017 0.000 1.218 31 Y CB 0.896 39.413 38.460 0.096 0.000 1.207 31 Y HN 0.766 nan 8.280 nan 0.000 0.495 32 G N 2.223 111.094 108.800 0.118 0.000 2.442 32 G HA2 -0.203 3.808 3.960 0.084 0.000 0.219 32 G HA3 -0.203 3.808 3.960 0.084 0.000 0.219 32 G C 0.076 174.929 174.900 -0.079 0.000 1.141 32 G CA 1.344 46.469 45.100 0.042 0.000 0.763 32 G HN 0.766 nan 8.290 nan 0.000 0.554 33 N N -2.983 115.736 118.700 0.032 0.000 3.261 33 N HA 0.102 4.892 4.740 0.084 0.000 0.248 33 N C 0.419 175.965 175.510 0.059 0.000 1.498 33 N CA -0.292 52.766 53.050 0.013 0.000 0.884 33 N CB 0.798 39.308 38.487 0.039 0.000 1.428 33 N HN -0.055 nan 8.380 nan 0.000 0.517 34 K N -0.498 119.930 120.400 0.046 0.000 2.063 34 K HA -0.150 4.221 4.320 0.084 0.000 0.208 34 K C 1.610 178.213 176.600 0.005 0.000 1.048 34 K CA 1.829 58.144 56.287 0.045 0.000 0.928 34 K CB -0.506 32.032 32.500 0.063 0.000 0.713 34 K HN 0.557 nan 8.250 nan 0.000 0.442 35 c N 1.586 120.233 118.600 0.079 0.000 2.413 35 c HA -0.090 4.530 4.570 0.084 0.000 0.276 35 c C 2.437 176.539 174.090 0.021 0.000 1.236 35 c CA 1.295 57.699 56.329 0.126 0.000 1.735 35 c CB -1.297 41.363 42.510 0.249 0.000 2.031 35 c HN 0.574 nan 8.230 nan 0.000 0.474 36 N N -0.231 118.518 118.700 0.080 0.000 2.188 36 N HA -0.112 4.679 4.740 0.084 0.000 0.184 36 N C 1.573 177.089 175.510 0.010 0.000 1.018 36 N CA 1.660 54.775 53.050 0.109 0.000 0.858 36 N CB -0.716 37.896 38.487 0.209 0.000 0.989 36 N HN 0.700 nan 8.380 nan 0.000 0.426 37 F N 1.801 121.618 119.950 -0.222 0.000 2.075 37 F HA -0.161 4.360 4.527 -0.010 0.000 0.297 37 F C 2.439 177.922 175.800 -0.529 0.000 1.113 37 F CA 1.134 58.787 58.000 -0.578 0.000 1.218 37 F CB -0.590 38.130 39.000 -0.466 0.000 0.984 37 F HN -0.013 nan 8.300 nan 0.000 0.472 38 c N 0.978 119.246 118.600 -0.552 0.000 2.429 38 c HA -0.182 4.439 4.570 0.084 0.000 0.277 38 c C 2.589 176.323 174.090 -0.593 0.000 1.262 38 c CA 1.345 57.195 56.329 -0.798 0.000 1.733 38 c CB -1.518 40.163 42.510 -1.382 0.000 2.010 38 c HN 0.547 nan 8.230 nan 0.000 0.483 39 N N 1.160 119.631 118.700 -0.383 0.000 2.149 39 N HA -0.091 4.700 4.740 0.084 0.000 0.188 39 N C 1.786 177.183 175.510 -0.188 0.000 1.019 39 N CA 1.701 54.672 53.050 -0.131 0.000 0.857 39 N CB -0.479 38.011 38.487 0.005 0.000 0.997 39 N HN 0.571 nan 8.380 nan 0.000 0.426 40 A N 0.286 122.927 122.820 -0.299 0.000 1.929 40 A HA -0.023 4.348 4.320 0.084 0.000 0.216 40 A C 2.475 179.830 177.584 -0.381 0.000 1.176 40 A CA 0.903 52.768 52.037 -0.286 0.000 0.628 40 A CB -0.581 18.226 19.000 -0.321 0.000 0.816 40 A HN 0.093 nan 8.150 nan 0.000 0.444 41 V N -0.259 119.299 119.914 -0.594 0.000 2.295 41 V HA -0.237 3.933 4.120 0.084 0.000 0.246 41 V C 2.588 178.517 176.094 -0.275 0.000 1.049 41 V CA 2.099 64.091 62.300 -0.514 0.000 1.024 41 V CB -0.703 30.729 31.823 -0.652 0.000 0.648 41 V HN 0.382 nan 8.190 nan 0.000 0.447 42 V N -0.246 119.538 119.914 -0.217 0.000 2.343 42 V HA -0.252 3.919 4.120 0.084 0.000 0.247 42 V C 2.314 178.355 176.094 -0.088 0.000 1.051 42 V CA 1.982 64.215 62.300 -0.112 0.000 1.036 42 V CB -0.682 31.109 31.823 -0.054 0.000 0.654 42 V HN 0.616 nan 8.190 nan 0.000 0.451 43 E N 0.517 120.661 120.200 -0.093 0.000 2.338 43 E HA -0.129 4.272 4.350 0.084 0.000 0.197 43 E C 2.148 178.711 176.600 -0.061 0.000 1.007 43 E CA 1.225 57.589 56.400 -0.060 0.000 0.849 43 E CB -0.108 29.564 29.700 -0.046 0.000 0.774 43 E HN 0.734 nan 8.360 nan 0.000 0.506 44 S N -0.000 115.646 115.700 -0.090 0.000 2.593 44 S HA -0.018 4.502 4.470 0.084 0.000 0.217 44 S C 0.224 174.786 174.600 -0.063 0.000 0.966 44 S CA 0.004 58.158 58.200 -0.076 0.000 0.914 44 S CB -0.263 62.875 63.200 -0.103 0.000 0.776 44 S HN 0.245 nan 8.310 nan 0.000 0.523 45 N N 1.211 119.873 118.700 -0.063 0.000 2.708 45 N HA -0.132 4.659 4.740 0.084 0.000 0.255 45 N C 0.676 176.155 175.510 -0.051 0.000 1.046 45 N CA 0.367 53.388 53.050 -0.048 0.000 0.715 45 N CB -1.557 36.910 38.487 -0.033 0.000 0.895 45 N HN 0.816 nan 8.380 nan 0.000 0.545 46 G N -1.607 107.151 108.800 -0.070 0.000 2.189 46 G HA2 -0.429 3.581 3.960 0.084 0.000 0.267 46 G HA3 -0.429 3.581 3.960 0.084 0.000 0.267 46 G C 1.108 175.972 174.900 -0.061 0.000 0.975 46 G CA 1.564 46.624 45.100 -0.065 0.000 0.644 46 G HN 0.852 nan 8.290 nan 0.000 0.537 47 T N -2.133 112.385 114.554 -0.060 0.000 2.951 47 T HA 0.353 4.753 4.350 0.084 0.000 0.268 47 T C 1.178 175.847 174.700 -0.051 0.000 1.073 47 T CA 1.149 63.222 62.100 -0.045 0.000 1.134 47 T CB 0.284 69.132 68.868 -0.032 0.000 0.884 47 T HN 0.841 nan 8.240 nan 0.000 0.479 48 L N 3.386 124.552 121.223 -0.095 0.000 2.305 48 L HA 0.552 4.943 4.340 0.084 0.000 0.281 48 L C 0.101 176.911 176.870 -0.098 0.000 1.085 48 L CA 0.141 54.914 54.840 -0.112 0.000 0.813 48 L CB 1.073 42.993 42.059 -0.233 0.000 1.157 48 L HN 0.490 nan 8.230 nan 0.000 0.436 49 T N 2.097 116.661 114.554 0.015 0.000 2.887 49 T HA 0.530 4.931 4.350 0.084 0.000 0.292 49 T C -0.700 174.128 174.700 0.213 0.000 1.087 49 T CA -0.927 61.233 62.100 0.100 0.000 1.009 49 T CB 1.066 69.956 68.868 0.037 0.000 1.203 49 T HN 0.544 nan 8.240 nan 0.000 0.518 50 L N 2.084 123.388 121.223 0.134 0.000 2.283 50 L HA 0.485 4.876 4.340 0.084 0.000 0.287 50 L C 1.272 178.026 176.870 -0.193 0.000 1.073 50 L CA 0.454 55.171 54.840 -0.205 0.000 0.822 50 L CB 0.474 42.213 42.059 -0.534 0.000 1.186 50 L HN 0.875 nan 8.230 nan 0.000 0.436 51 S N 3.050 118.634 115.700 -0.192 0.000 2.335 51 S HA -0.003 4.518 4.470 0.084 0.000 0.217 51 S C -0.178 174.372 174.600 -0.083 0.000 1.032 51 S CA 1.508 59.643 58.200 -0.108 0.000 0.985 51 S CB -0.306 62.840 63.200 -0.091 0.000 0.896 51 S HN 0.923 nan 8.310 nan 0.000 0.445 52 H N -2.836 116.105 119.070 -0.215 0.000 2.950 52 H HA 0.518 5.144 4.556 0.117 0.000 0.307 52 H C -1.469 173.677 175.328 -0.303 0.000 1.403 52 H CA -1.260 54.656 56.048 -0.220 0.000 1.145 52 H CB -0.366 29.358 29.762 -0.062 0.000 1.844 52 H HN 0.007 nan 8.280 nan 0.000 0.515 53 F N 1.257 121.255 119.950 0.080 0.000 2.418 53 F HA 0.502 5.100 4.527 0.120 0.000 0.341 53 F C 1.609 177.482 175.800 0.122 0.000 1.120 53 F CA 1.850 59.850 58.000 -0.001 0.000 1.232 53 F CB 0.966 39.954 39.000 -0.019 0.000 1.175 53 F HN 1.155 nan 8.300 nan 0.000 0.569 54 G N 2.008 110.923 108.800 0.192 0.000 2.655 54 G HA2 -0.108 3.903 3.960 0.084 0.000 0.680 54 G HA3 -0.108 3.903 3.960 0.084 0.000 0.680 54 G C -0.990 173.958 174.900 0.080 0.000 1.302 54 G CA -0.803 44.384 45.100 0.145 0.000 0.872 54 G HN 0.857 nan 8.290 nan 0.000 0.540 55 K N -0.719 119.742 120.400 0.101 0.000 2.258 55 K HA 0.568 4.938 4.320 0.084 0.000 0.264 55 K C 0.865 177.552 176.600 0.144 0.000 1.007 55 K CA -0.271 56.063 56.287 0.079 0.000 0.941 55 K CB 0.516 33.077 32.500 0.101 0.000 0.966 55 K HN 0.640 nan 8.250 nan 0.000 0.480 56 c N 0.000 118.636 118.600 0.060 0.000 2.653 56 c HA 0.000 4.621 4.570 0.084 0.000 0.325 56 c CA 0.000 56.392 56.329 0.105 0.000 1.963 56 c CB 0.000 42.526 42.510 0.027 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568