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 1loa_1_F DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELA 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.053 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 2 T N 1.749 116.272 114.554 -0.051 0.000 2.738 2 T HA 0.532 4.881 4.350 -0.001 0.000 0.298 2 T C 0.075 174.650 174.700 -0.209 0.000 0.962 2 T CA -0.434 61.600 62.100 -0.109 0.000 0.972 2 T CB 0.396 69.252 68.868 -0.020 0.000 0.928 2 T HN 0.448 nan 8.240 nan 0.000 0.474 3 S N 2.775 118.242 115.700 -0.389 0.000 2.648 3 S HA 0.853 5.322 4.470 -0.001 0.000 0.305 3 S C -1.475 172.571 174.600 -0.924 0.000 1.094 3 S CA -0.913 57.045 58.200 -0.404 0.000 0.983 3 S CB 1.204 64.292 63.200 -0.187 0.000 1.101 3 S HN 0.565 nan 8.310 nan 0.000 0.514 4 Y N -0.871 119.434 120.300 0.007 0.000 2.534 4 Y HA 0.690 5.239 4.550 -0.002 0.000 0.345 4 Y C -0.045 175.862 175.900 0.011 0.000 1.031 4 Y CA -0.758 57.346 58.100 0.007 0.000 1.022 4 Y CB 2.518 40.982 38.460 0.006 0.000 1.292 4 Y HN 0.784 nan 8.280 nan 0.000 0.459 5 T N 3.356 117.997 114.554 0.144 0.000 2.933 5 T HA 0.643 4.992 4.350 -0.001 0.000 0.305 5 T C -1.977 172.774 174.700 0.084 0.000 1.092 5 T CA -0.542 61.611 62.100 0.090 0.000 1.008 5 T CB 1.827 70.719 68.868 0.041 0.000 1.102 5 T HN 0.460 nan 8.240 nan 0.000 0.469 6 L N 3.045 124.308 121.223 0.067 0.000 2.455 6 L HA 0.788 5.127 4.340 -0.001 0.000 0.264 6 L C -1.736 175.156 176.870 0.037 0.000 0.968 6 L CA -0.450 54.420 54.840 0.050 0.000 0.827 6 L CB 2.162 44.248 42.059 0.046 0.000 1.317 6 L HN 0.523 nan 8.230 nan 0.000 0.407 7 N N 2.471 121.188 118.700 0.028 0.000 2.295 7 N HA 0.684 5.424 4.740 -0.001 0.000 0.293 7 N C -1.605 173.915 175.510 0.016 0.000 1.040 7 N CA -0.551 52.513 53.050 0.023 0.000 0.840 7 N CB 2.052 40.553 38.487 0.023 0.000 1.468 7 N HN 0.569 nan 8.380 nan 0.000 0.478 8 E N 0.517 120.724 120.200 0.012 0.000 2.383 8 E HA 0.496 4.845 4.350 -0.001 0.000 0.275 8 E C -1.596 175.010 176.600 0.010 0.000 0.918 8 E CA -0.712 55.691 56.400 0.006 0.000 0.764 8 E CB 1.695 31.390 29.700 -0.009 0.000 1.252 8 E HN 0.164 nan 8.360 nan 0.000 0.449 9 V N 3.506 123.430 119.914 0.017 0.000 2.368 9 V HA 0.311 4.431 4.120 -0.001 0.000 0.266 9 V C -0.515 175.602 176.094 0.039 0.000 1.045 9 V CA -0.491 61.828 62.300 0.031 0.000 0.899 9 V CB 1.051 32.897 31.823 0.039 0.000 1.006 9 V HN 0.502 nan 8.190 nan 0.000 0.470 10 V N 8.590 128.529 119.914 0.042 0.000 2.313 10 V HA 0.334 4.454 4.120 -0.001 0.000 0.278 10 V C -2.110 174.095 176.094 0.185 0.000 1.017 10 V CA -1.538 60.787 62.300 0.042 0.000 0.823 10 V CB 1.680 33.474 31.823 -0.048 0.000 1.010 10 V HN 0.788 nan 8.190 nan 0.000 0.443 11 P HA 0.203 nan 4.420 nan 0.000 0.238 11 P C 0.960 178.467 177.300 0.346 0.000 1.794 11 P CA -0.381 62.871 63.100 0.253 0.000 1.088 11 P CB 0.643 32.428 31.700 0.142 0.000 1.923 12 L N 1.950 123.361 121.223 0.312 0.000 2.113 12 L HA -0.292 4.047 4.340 -0.001 0.000 0.221 12 L C 2.111 179.097 176.870 0.193 0.000 1.084 12 L CA 1.986 57.019 54.840 0.322 0.000 0.787 12 L CB -0.675 41.472 42.059 0.147 0.000 0.893 12 L HN 0.224 nan 8.230 nan 0.000 0.440 13 K N -0.710 119.716 120.400 0.043 0.000 2.074 13 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 13 K C 1.557 178.072 176.600 -0.141 0.000 1.048 13 K CA 1.472 57.735 56.287 -0.040 0.000 0.926 13 K CB -0.231 32.232 32.500 -0.061 0.000 0.713 13 K HN 0.397 nan 8.250 nan 0.000 0.444 14 E N -0.252 119.736 120.200 -0.353 0.000 2.516 14 E HA -0.098 4.251 4.350 -0.001 0.000 0.199 14 E C 0.765 176.937 176.600 -0.713 0.000 1.069 14 E CA 0.825 56.855 56.400 -0.616 0.000 0.876 14 E CB -0.023 29.132 29.700 -0.909 0.000 0.843 14 E HN 0.406 nan 8.360 nan 0.000 0.530 15 F N -1.266 118.684 119.950 -0.001 0.000 2.925 15 F HA 0.250 4.776 4.527 -0.002 0.000 0.355 15 F C 0.368 176.169 175.800 0.001 0.000 1.073 15 F CA -0.337 57.664 58.000 0.001 0.000 1.127 15 F CB 1.071 40.072 39.000 0.001 0.000 1.123 15 F HN -0.258 nan 8.300 nan 0.000 0.551 16 V N 2.047 122.044 119.914 0.137 0.000 2.971 16 V HA 0.510 4.630 4.120 -0.001 0.000 0.309 16 V C -2.112 174.013 176.094 0.052 0.000 1.130 16 V CA -1.955 60.404 62.300 0.098 0.000 0.964 16 V CB 2.806 34.695 31.823 0.110 0.000 1.029 16 V HN -0.155 nan 8.190 nan 0.000 0.427 17 P HA 0.208 nan 4.420 nan 0.000 0.271 17 P C 0.590 177.912 177.300 0.036 0.000 1.244 17 P CA -0.033 63.099 63.100 0.053 0.000 0.793 17 P CB 0.775 32.521 31.700 0.076 0.000 0.984 18 E N -0.629 119.599 120.200 0.045 0.000 2.118 18 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 18 E C -0.142 176.346 176.600 -0.187 0.000 0.992 18 E CA 1.398 57.771 56.400 -0.044 0.000 0.804 18 E CB -0.059 29.665 29.700 0.039 0.000 0.741 18 E HN 0.457 nan 8.360 nan 0.000 0.458 19 W N -0.031 121.266 121.300 -0.004 0.000 2.736 19 W HA 0.395 5.056 4.660 0.002 0.000 0.335 19 W C -0.382 176.129 176.519 -0.014 0.000 1.059 19 W CA -0.730 56.609 57.345 -0.010 0.000 1.226 19 W CB 1.436 30.888 29.460 -0.013 0.000 1.416 19 W HN -0.258 nan 8.180 nan 0.000 0.505 20 V N -0.278 119.734 119.914 0.162 0.000 3.112 20 V HA 0.702 4.821 4.120 -0.001 0.000 0.310 20 V C -0.889 175.235 176.094 0.049 0.000 1.364 20 V CA -1.708 60.638 62.300 0.077 0.000 1.058 20 V CB 2.211 34.046 31.823 0.020 0.000 1.079 20 V HN 0.548 nan 8.190 nan 0.000 0.463 21 R N 0.661 121.161 120.500 0.000 0.000 2.744 21 R HA 0.764 5.103 4.340 -0.001 0.000 0.279 21 R C -1.219 175.030 176.300 -0.085 0.000 0.977 21 R CA -0.620 55.455 56.100 -0.041 0.000 0.906 21 R CB 2.371 32.658 30.300 -0.021 0.000 1.197 21 R HN 0.982 nan 8.270 nan 0.000 0.463 22 I N -1.717 118.769 120.570 -0.141 0.000 2.693 22 I HA 0.928 5.097 4.170 -0.001 0.000 0.303 22 I C -0.110 175.943 176.117 -0.106 0.000 1.025 22 I CA -0.607 60.598 61.300 -0.157 0.000 1.086 22 I CB 2.394 40.224 38.000 -0.283 0.000 1.268 22 I HN 0.688 nan 8.210 nan 0.000 0.440 23 G N 3.247 111.899 108.800 -0.246 0.000 2.490 23 G HA2 0.577 4.536 3.960 -0.001 0.000 0.308 23 G HA3 0.577 4.536 3.960 -0.001 0.000 0.308 23 G C -2.014 172.409 174.900 -0.795 0.000 1.286 23 G CA -0.667 44.170 45.100 -0.438 0.000 0.825 23 G HN 0.529 nan 8.290 nan 0.000 0.479 24 F N -0.145 119.678 119.950 -0.212 0.000 2.579 24 F HA 0.873 5.399 4.527 -0.000 0.000 0.324 24 F C 0.543 176.264 175.800 -0.133 0.000 1.058 24 F CA -0.901 56.967 58.000 -0.220 0.000 0.944 24 F CB 2.495 41.318 39.000 -0.295 0.000 1.245 24 F HN 0.537 nan 8.300 nan 0.000 0.477 25 S N 0.590 116.338 115.700 0.080 0.000 2.569 25 S HA 0.936 5.406 4.470 -0.001 0.000 0.280 25 S C -1.541 173.032 174.600 -0.045 0.000 1.111 25 S CA -0.298 57.905 58.200 0.005 0.000 0.887 25 S CB 1.546 64.734 63.200 -0.021 0.000 1.095 25 S HN 1.109 nan 8.310 nan 0.000 0.476 26 A N 1.974 124.729 122.820 -0.108 0.000 2.574 26 A HA 0.863 5.182 4.320 -0.001 0.000 0.297 26 A C -0.548 176.885 177.584 -0.251 0.000 1.062 26 A CA -0.554 51.322 52.037 -0.269 0.000 0.686 26 A CB 1.519 20.278 19.000 -0.402 0.000 1.285 26 A HN 1.261 nan 8.150 nan 0.000 0.403 27 T N -1.024 113.356 114.554 -0.290 0.000 2.900 27 T HA 0.831 5.180 4.350 -0.001 0.000 0.303 27 T C -0.345 174.299 174.700 -0.092 0.000 1.142 27 T CA -0.190 61.824 62.100 -0.143 0.000 1.007 27 T CB 1.527 70.350 68.868 -0.074 0.000 1.156 27 T HN 1.496 nan 8.240 nan 0.000 0.490 28 T N -0.763 113.793 114.554 0.002 0.000 2.887 28 T HA 0.819 5.168 4.350 -0.001 0.000 0.288 28 T C 0.635 175.377 174.700 0.070 0.000 1.021 28 T CA -0.358 61.798 62.100 0.093 0.000 1.000 28 T CB 1.765 70.736 68.868 0.172 0.000 1.034 28 T HN 0.998 nan 8.240 nan 0.000 0.467 29 G N 0.437 109.288 108.800 0.085 0.000 3.434 29 G HA2 0.554 4.514 3.960 -0.001 0.000 0.197 29 G HA3 0.554 4.514 3.960 -0.001 0.000 0.197 29 G C 1.237 176.194 174.900 0.096 0.000 1.559 29 G CA -0.175 44.963 45.100 0.063 0.000 0.852 29 G HN 0.980 nan 8.290 nan 0.000 0.682 30 A N -0.705 122.165 122.820 0.083 0.000 2.119 30 A HA 0.301 4.620 4.320 -0.001 0.000 0.217 30 A C 0.985 178.677 177.584 0.181 0.000 1.153 30 A CA 0.930 53.032 52.037 0.109 0.000 0.692 30 A CB -0.215 18.824 19.000 0.065 0.000 0.799 30 A HN 0.495 nan 8.150 nan 0.000 0.458 31 E N -1.444 118.834 120.200 0.131 0.000 2.263 31 E HA 0.615 4.965 4.350 -0.001 0.000 0.264 31 E C -1.114 175.565 176.600 0.130 0.000 0.923 31 E CA -0.783 55.627 56.400 0.017 0.000 0.802 31 E CB 1.671 31.296 29.700 -0.125 0.000 1.228 31 E HN 0.402 nan 8.360 nan 0.000 0.417 32 F N -0.972 118.995 119.950 0.028 0.000 2.685 32 F HA 0.910 5.437 4.527 -0.001 0.000 0.315 32 F C -1.160 174.661 175.800 0.035 0.000 1.126 32 F CA -1.191 56.840 58.000 0.050 0.000 0.950 32 F CB 1.369 40.392 39.000 0.038 0.000 1.360 32 F HN 0.502 nan 8.300 nan 0.000 0.469 33 A N 0.771 123.757 122.820 0.276 0.000 2.583 33 A HA 0.765 5.085 4.320 -0.001 0.000 0.298 33 A C -1.270 176.356 177.584 0.070 0.000 1.055 33 A CA -0.446 51.627 52.037 0.060 0.000 0.714 33 A CB 0.524 19.429 19.000 -0.159 0.000 1.277 33 A HN 1.923 nan 8.150 nan 0.000 0.406 34 A N 1.752 124.580 122.820 0.013 0.000 2.386 34 A HA 0.668 4.988 4.320 -0.001 0.000 0.248 34 A C -0.140 177.396 177.584 -0.080 0.000 1.082 34 A CA 0.010 52.078 52.037 0.052 0.000 0.789 34 A CB 0.119 19.137 19.000 0.029 0.000 1.025 34 A HN 0.840 nan 8.150 nan 0.000 0.490 35 H N 1.223 120.289 119.070 -0.008 0.000 2.924 35 H HA 0.376 4.931 4.556 -0.001 0.000 0.333 35 H C -1.146 174.149 175.328 -0.056 0.000 0.979 35 H CA -0.394 55.633 56.048 -0.036 0.000 1.326 35 H CB 1.477 31.216 29.762 -0.038 0.000 1.600 35 H HN 0.822 nan 8.280 nan 0.000 0.520 36 E N 1.874 122.075 120.200 0.001 0.000 2.343 36 E HA 0.494 4.843 4.350 -0.001 0.000 0.270 36 E C -0.924 175.609 176.600 -0.112 0.000 0.895 36 E CA -1.021 55.356 56.400 -0.038 0.000 0.767 36 E CB 3.455 33.140 29.700 -0.026 0.000 1.248 36 E HN 0.117 nan 8.360 nan 0.000 0.440 37 V N 2.807 122.630 119.914 -0.152 0.000 2.555 37 V HA 0.155 4.275 4.120 -0.001 0.000 0.302 37 V C -0.057 175.978 176.094 -0.097 0.000 1.038 37 V CA -0.393 61.762 62.300 -0.243 0.000 0.887 37 V CB 1.549 33.066 31.823 -0.509 0.000 0.991 37 V HN 0.622 nan 8.190 nan 0.000 0.434 38 L N 3.131 124.318 121.223 -0.059 0.000 2.388 38 L HA 0.330 4.669 4.340 -0.001 0.000 0.209 38 L C 0.941 177.842 176.870 0.053 0.000 1.061 38 L CA 1.023 55.865 54.840 0.002 0.000 0.834 38 L CB 0.174 42.233 42.059 -0.001 0.000 1.029 38 L HN 0.860 nan 8.230 nan 0.000 0.473 39 S N -2.921 112.825 115.700 0.078 0.000 2.596 39 S HA 0.606 5.075 4.470 -0.001 0.000 0.270 39 S C -1.889 172.893 174.600 0.302 0.000 1.155 39 S CA -0.724 57.580 58.200 0.173 0.000 0.827 39 S CB 2.211 65.498 63.200 0.144 0.000 1.130 39 S HN 0.089 nan 8.310 nan 0.000 0.467 40 W N 1.284 122.693 121.300 0.182 0.000 3.363 40 W HA 0.697 5.357 4.660 -0.000 0.000 0.306 40 W C -2.747 173.960 176.519 0.314 0.000 1.253 40 W CA -1.316 56.191 57.345 0.270 0.000 1.195 40 W CB 1.116 30.783 29.460 0.346 0.000 1.366 40 W HN 0.961 nan 8.180 nan 0.000 0.551 41 Y N 6.409 126.927 120.300 0.362 0.000 2.513 41 Y HA 0.715 5.264 4.550 -0.002 0.000 0.340 41 Y C -2.274 173.706 175.900 0.134 0.000 1.055 41 Y CA -1.943 56.232 58.100 0.125 0.000 1.020 41 Y CB 1.466 40.012 38.460 0.143 0.000 1.301 41 Y HN 0.421 nan 8.280 nan 0.000 0.453 42 F N 5.564 125.022 119.950 -0.819 0.000 2.626 42 F HA 0.676 5.202 4.527 -0.001 0.000 0.311 42 F C -1.951 173.564 175.800 -0.476 0.000 1.088 42 F CA -0.363 57.276 58.000 -0.602 0.000 0.949 42 F CB 1.864 40.599 39.000 -0.441 0.000 1.322 42 F HN 0.805 nan 8.300 nan 0.000 0.461 43 H N 2.086 120.291 119.070 -1.441 0.000 3.086 43 H HA 0.566 5.121 4.556 -0.003 0.000 0.353 43 H C -2.167 172.526 175.328 -1.058 0.000 1.134 43 H CA -0.367 55.137 56.048 -0.907 0.000 1.248 43 H CB 2.069 31.548 29.762 -0.472 0.000 1.878 43 H HN 0.778 nan 8.280 nan 0.000 0.527 44 S N 3.678 118.714 115.700 -1.106 0.000 2.546 44 S HA 0.407 4.877 4.470 -0.001 0.000 0.272 44 S C -0.949 173.339 174.600 -0.520 0.000 1.140 44 S CA -1.042 56.780 58.200 -0.629 0.000 0.920 44 S CB 2.983 66.043 63.200 -0.233 0.000 1.083 44 S HN 0.696 nan 8.310 nan 0.000 0.476 45 E N 1.268 121.276 120.200 -0.320 0.000 2.275 45 E HA 0.569 4.918 4.350 -0.001 0.000 0.270 45 E C -2.086 174.438 176.600 -0.127 0.000 0.882 45 E CA -0.911 55.364 56.400 -0.209 0.000 0.758 45 E CB 1.658 31.280 29.700 -0.131 0.000 1.195 45 E HN 0.589 nan 8.360 nan 0.000 0.419 46 L N 3.998 125.157 121.223 -0.107 0.000 2.342 46 L HA 0.674 5.013 4.340 -0.001 0.000 0.276 46 L C -0.478 176.355 176.870 -0.062 0.000 0.997 46 L CA -0.224 54.561 54.840 -0.091 0.000 0.838 46 L CB 0.985 42.969 42.059 -0.124 0.000 1.224 46 L HN 0.677 nan 8.230 nan 0.000 0.416 47 A N 0.000 122.792 122.820 -0.047 0.000 0.000 47 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 47 A CA 0.000 52.019 52.037 -0.030 0.000 0.000 47 A CB 0.000 18.986 19.000 -0.023 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000