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 1lof_1_B 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 0.000 176.571 176.600 -0.049 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 T N 2.511 117.033 114.554 -0.054 0.000 2.817 2 T HA 0.406 4.758 4.350 0.005 0.000 0.295 2 T C -0.060 174.525 174.700 -0.191 0.000 0.958 2 T CA 0.326 62.346 62.100 -0.134 0.000 1.157 2 T CB 0.818 69.648 68.868 -0.063 0.000 0.898 2 T HN 0.277 nan 8.240 nan 0.000 0.536 3 S N 2.052 117.549 115.700 -0.339 0.000 2.568 3 S HA 0.747 5.220 4.470 0.005 0.000 0.293 3 S C -1.358 172.912 174.600 -0.549 0.000 1.089 3 S CA -1.038 56.993 58.200 -0.281 0.000 0.945 3 S CB 1.070 64.204 63.200 -0.111 0.000 1.077 3 S HN 0.639 nan 8.310 nan 0.000 0.485 4 Y N -0.223 120.087 120.300 0.016 0.000 2.492 4 Y HA 0.667 5.220 4.550 0.005 0.000 0.346 4 Y C 0.174 176.086 175.900 0.020 0.000 0.997 4 Y CA -0.647 57.463 58.100 0.016 0.000 1.025 4 Y CB 2.640 41.109 38.460 0.015 0.000 1.263 4 Y HN 0.663 nan 8.280 nan 0.000 0.454 5 T N 3.680 118.330 114.554 0.160 0.000 2.903 5 T HA 0.695 5.048 4.350 0.005 0.000 0.299 5 T C -1.912 172.841 174.700 0.089 0.000 1.093 5 T CA -0.623 61.539 62.100 0.103 0.000 1.002 5 T CB 1.939 70.845 68.868 0.062 0.000 1.127 5 T HN 0.421 nan 8.240 nan 0.000 0.488 6 L N 2.567 123.832 121.223 0.070 0.000 2.472 6 L HA 0.730 5.073 4.340 0.005 0.000 0.260 6 L C -1.805 175.093 176.870 0.046 0.000 0.963 6 L CA -0.381 54.490 54.840 0.053 0.000 0.829 6 L CB 2.224 44.312 42.059 0.048 0.000 1.348 6 L HN 0.666 nan 8.230 nan 0.000 0.408 7 N N 2.296 121.019 118.700 0.038 0.000 2.260 7 N HA 0.746 5.488 4.740 0.005 0.000 0.293 7 N C -1.754 173.774 175.510 0.030 0.000 1.058 7 N CA -0.663 52.408 53.050 0.035 0.000 0.824 7 N CB 2.031 40.537 38.487 0.033 0.000 1.551 7 N HN 0.520 nan 8.380 nan 0.000 0.475 8 E N 0.491 120.710 120.200 0.031 0.000 2.392 8 E HA 0.465 4.818 4.350 0.005 0.000 0.279 8 E C -1.728 174.894 176.600 0.037 0.000 0.964 8 E CA -0.691 55.726 56.400 0.028 0.000 0.777 8 E CB 1.779 31.491 29.700 0.019 0.000 1.249 8 E HN 0.195 nan 8.360 nan 0.000 0.449 9 V N 2.825 122.764 119.914 0.042 0.000 2.385 9 V HA 0.397 4.520 4.120 0.005 0.000 0.269 9 V C -0.492 175.650 176.094 0.081 0.000 1.043 9 V CA -0.511 61.822 62.300 0.055 0.000 0.906 9 V CB 1.162 33.014 31.823 0.048 0.000 0.995 9 V HN 0.475 nan 8.190 nan 0.000 0.467 10 V N 8.116 128.090 119.914 0.101 0.000 2.327 10 V HA 0.288 4.410 4.120 0.005 0.000 0.272 10 V C -1.914 174.312 176.094 0.221 0.000 1.019 10 V CA -1.402 60.999 62.300 0.168 0.000 0.814 10 V CB 1.714 33.601 31.823 0.106 0.000 1.040 10 V HN 0.786 nan 8.190 nan 0.000 0.440 11 P HA -0.002 nan 4.420 nan 0.000 0.238 11 P C 1.129 178.465 177.300 0.059 0.000 1.434 11 P CA -0.059 63.096 63.100 0.091 0.000 1.292 11 P CB 0.551 32.246 31.700 -0.007 0.000 1.804 12 L N 2.290 123.600 121.223 0.145 0.000 2.054 12 L HA -0.249 4.093 4.340 0.005 0.000 0.220 12 L C 2.539 179.424 176.870 0.024 0.000 1.081 12 L CA 2.011 56.946 54.840 0.159 0.000 0.780 12 L CB -1.011 41.105 42.059 0.095 0.000 0.893 12 L HN 0.253 nan 8.230 nan 0.000 0.438 13 K N -0.668 119.695 120.400 -0.062 0.000 2.152 13 K HA -0.206 4.117 4.320 0.005 0.000 0.206 13 K C 1.692 178.173 176.600 -0.199 0.000 1.048 13 K CA 1.401 57.625 56.287 -0.104 0.000 0.933 13 K CB 0.047 32.492 32.500 -0.093 0.000 0.721 13 K HN 0.366 nan 8.250 nan 0.000 0.447 14 E N -0.552 119.400 120.200 -0.413 0.000 2.358 14 E HA -0.096 4.256 4.350 0.005 0.000 0.195 14 E C 1.483 177.644 176.600 -0.731 0.000 1.010 14 E CA 0.828 56.839 56.400 -0.649 0.000 0.856 14 E CB 0.009 29.107 29.700 -1.003 0.000 0.795 14 E HN 0.361 nan 8.360 nan 0.000 0.504 15 F N -0.813 119.138 119.950 0.002 0.000 2.592 15 F HA 0.176 4.707 4.527 0.007 0.000 0.280 15 F C 1.006 176.809 175.800 0.006 0.000 1.083 15 F CA -0.228 57.775 58.000 0.004 0.000 1.365 15 F CB 0.185 39.188 39.000 0.005 0.000 1.100 15 F HN -0.268 nan 8.300 nan 0.000 0.633 16 V N 2.520 122.514 119.914 0.133 0.000 2.732 16 V HA 0.482 4.605 4.120 0.005 0.000 0.310 16 V C -1.921 174.203 176.094 0.049 0.000 1.053 16 V CA -2.234 60.123 62.300 0.094 0.000 0.957 16 V CB 1.667 33.551 31.823 0.102 0.000 1.018 16 V HN -0.089 nan 8.190 nan 0.000 0.452 17 P HA 0.141 nan 4.420 nan 0.000 0.270 17 P C 0.471 177.796 177.300 0.041 0.000 1.223 17 P CA -0.014 63.119 63.100 0.054 0.000 0.785 17 P CB 0.687 32.434 31.700 0.079 0.000 0.923 18 E N 0.015 120.234 120.200 0.033 0.000 2.130 18 E HA -0.168 4.184 4.350 0.005 0.000 0.196 18 E C -0.055 176.449 176.600 -0.160 0.000 0.998 18 E CA 1.445 57.807 56.400 -0.063 0.000 0.806 18 E CB -0.106 29.569 29.700 -0.042 0.000 0.738 18 E HN 0.484 nan 8.360 nan 0.000 0.459 19 W N 0.174 121.472 121.300 -0.005 0.000 2.606 19 W HA 0.408 5.066 4.660 -0.004 0.000 0.332 19 W C -0.411 176.101 176.519 -0.010 0.000 1.052 19 W CA -0.800 56.540 57.345 -0.009 0.000 1.223 19 W CB 1.417 30.869 29.460 -0.012 0.000 1.383 19 W HN -0.249 nan 8.180 nan 0.000 0.524 20 V N -0.022 120.017 119.914 0.209 0.000 3.181 20 V HA 0.672 4.795 4.120 0.005 0.000 0.308 20 V C -0.882 175.254 176.094 0.070 0.000 1.214 20 V CA -1.756 60.605 62.300 0.102 0.000 1.053 20 V CB 2.121 33.972 31.823 0.048 0.000 1.069 20 V HN 0.583 nan 8.190 nan 0.000 0.441 21 R N 1.054 121.567 120.500 0.021 0.000 2.637 21 R HA 0.797 5.139 4.340 0.005 0.000 0.291 21 R C -0.925 175.341 176.300 -0.057 0.000 0.963 21 R CA -0.662 55.425 56.100 -0.022 0.000 0.901 21 R CB 2.043 32.336 30.300 -0.012 0.000 1.160 21 R HN 0.953 nan 8.270 nan 0.000 0.457 22 I N -1.296 119.204 120.570 -0.116 0.000 2.797 22 I HA 0.930 5.102 4.170 0.005 0.000 0.307 22 I C 0.125 176.189 176.117 -0.089 0.000 1.033 22 I CA -0.600 60.624 61.300 -0.127 0.000 1.071 22 I CB 2.385 40.238 38.000 -0.245 0.000 1.255 22 I HN 0.700 nan 8.210 nan 0.000 0.445 23 G N 2.410 111.085 108.800 -0.207 0.000 2.335 23 G HA2 0.428 4.391 3.960 0.005 0.000 0.291 23 G HA3 0.428 4.391 3.960 0.005 0.000 0.291 23 G C -2.034 172.422 174.900 -0.739 0.000 1.261 23 G CA -0.794 44.033 45.100 -0.456 0.000 0.871 23 G HN 0.524 nan 8.290 nan 0.000 0.491 24 F N 1.085 120.894 119.950 -0.235 0.000 2.532 24 F HA 0.787 5.318 4.527 0.006 0.000 0.321 24 F C 0.664 176.380 175.800 -0.140 0.000 1.089 24 F CA -0.651 57.214 58.000 -0.226 0.000 0.926 24 F CB 2.556 41.366 39.000 -0.317 0.000 1.168 24 F HN 0.629 nan 8.300 nan 0.000 0.459 25 S N 1.308 117.049 115.700 0.068 0.000 2.568 25 S HA 0.989 5.461 4.470 0.005 0.000 0.293 25 S C -1.059 173.503 174.600 -0.063 0.000 1.089 25 S CA -0.660 57.539 58.200 -0.002 0.000 0.945 25 S CB 2.061 65.247 63.200 -0.022 0.000 1.077 25 S HN 1.150 nan 8.310 nan 0.000 0.485 26 A N 1.432 124.182 122.820 -0.117 0.000 2.520 26 A HA 0.897 5.220 4.320 0.005 0.000 0.298 26 A C -0.252 177.204 177.584 -0.214 0.000 1.051 26 A CA -0.560 51.311 52.037 -0.277 0.000 0.690 26 A CB 1.401 20.157 19.000 -0.407 0.000 1.281 26 A HN 1.612 nan 8.150 nan 0.000 0.402 27 T N -1.239 113.166 114.554 -0.249 0.000 2.901 27 T HA 0.901 5.253 4.350 0.005 0.000 0.293 27 T C -0.181 174.491 174.700 -0.048 0.000 1.084 27 T CA -0.069 61.967 62.100 -0.107 0.000 1.008 27 T CB 1.637 70.466 68.868 -0.064 0.000 1.170 27 T HN 1.689 nan 8.240 nan 0.000 0.509 28 T N -1.987 112.589 114.554 0.037 0.000 2.906 28 T HA 0.832 5.184 4.350 0.005 0.000 0.295 28 T C 0.505 175.240 174.700 0.059 0.000 1.075 28 T CA -0.250 61.911 62.100 0.101 0.000 1.005 28 T CB 1.687 70.676 68.868 0.202 0.000 1.136 28 T HN 1.035 nan 8.240 nan 0.000 0.498 29 G N 0.065 108.887 108.800 0.036 0.000 2.851 29 G HA2 0.556 4.518 3.960 0.005 0.000 0.208 29 G HA3 0.556 4.518 3.960 0.005 0.000 0.208 29 G C 1.210 176.112 174.900 0.002 0.000 1.894 29 G CA 0.063 45.170 45.100 0.012 0.000 0.732 29 G HN 1.019 nan 8.290 nan 0.000 0.802 30 A N -0.475 122.316 122.820 -0.048 0.000 2.021 30 A HA 0.399 4.722 4.320 0.005 0.000 0.216 30 A C 1.053 178.496 177.584 -0.236 0.000 1.163 30 A CA 0.906 52.892 52.037 -0.085 0.000 0.676 30 A CB -0.106 18.846 19.000 -0.079 0.000 0.818 30 A HN 0.446 nan 8.150 nan 0.000 0.453 31 E N -1.648 118.387 120.200 -0.275 0.000 2.264 31 E HA 0.620 4.972 4.350 0.005 0.000 0.260 31 E C -1.033 175.356 176.600 -0.353 0.000 0.961 31 E CA -0.733 55.343 56.400 -0.540 0.000 0.834 31 E CB 1.480 30.979 29.700 -0.334 0.000 1.230 31 E HN 0.380 nan 8.360 nan 0.000 0.412 32 F N -1.126 118.836 119.950 0.020 0.000 2.745 32 F HA 0.895 5.424 4.527 0.004 0.000 0.316 32 F C -1.142 174.663 175.800 0.009 0.000 1.155 32 F CA -1.429 56.592 58.000 0.035 0.000 0.937 32 F CB 0.792 39.806 39.000 0.022 0.000 1.361 32 F HN 0.530 nan 8.300 nan 0.000 0.472 33 A N 0.135 123.132 122.820 0.296 0.000 2.550 33 A HA 0.782 5.105 4.320 0.005 0.000 0.295 33 A C -1.803 175.721 177.584 -0.100 0.000 1.001 33 A CA -0.457 51.596 52.037 0.028 0.000 0.660 33 A CB 0.374 19.271 19.000 -0.171 0.000 1.308 33 A HN 2.094 nan 8.150 nan 0.000 0.426 34 A N 1.441 124.160 122.820 -0.169 0.000 2.331 34 A HA 0.706 5.029 4.320 0.005 0.000 0.283 34 A C -0.379 177.024 177.584 -0.302 0.000 1.142 34 A CA -0.276 51.685 52.037 -0.127 0.000 0.812 34 A CB 0.181 19.132 19.000 -0.082 0.000 1.074 34 A HN 0.774 nan 8.150 nan 0.000 0.497 35 H N 1.859 120.908 119.070 -0.035 0.000 2.646 35 H HA 0.427 4.986 4.556 0.006 0.000 0.328 35 H C -0.981 174.296 175.328 -0.086 0.000 0.998 35 H CA -0.229 55.782 56.048 -0.062 0.000 1.225 35 H CB 1.381 31.106 29.762 -0.061 0.000 1.457 35 H HN 0.793 nan 8.280 nan 0.000 0.505 36 E N 1.967 122.146 120.200 -0.035 0.000 2.314 36 E HA 0.418 4.771 4.350 0.005 0.000 0.272 36 E C -0.948 175.574 176.600 -0.128 0.000 0.884 36 E CA -0.919 55.441 56.400 -0.068 0.000 0.753 36 E CB 3.276 32.946 29.700 -0.051 0.000 1.213 36 E HN 0.168 nan 8.360 nan 0.000 0.432 37 V N 3.533 123.345 119.914 -0.169 0.000 2.459 37 V HA 0.144 4.267 4.120 0.005 0.000 0.295 37 V C 0.207 176.247 176.094 -0.090 0.000 1.029 37 V CA -0.450 61.709 62.300 -0.235 0.000 0.874 37 V CB 1.350 32.868 31.823 -0.508 0.000 0.985 37 V HN 0.640 nan 8.190 nan 0.000 0.438 38 L N 3.222 124.415 121.223 -0.050 0.000 2.253 38 L HA 0.240 4.583 4.340 0.005 0.000 0.205 38 L C 1.040 177.949 176.870 0.065 0.000 1.078 38 L CA 1.079 55.924 54.840 0.009 0.000 0.805 38 L CB -0.180 41.882 42.059 0.005 0.000 0.963 38 L HN 0.889 nan 8.230 nan 0.000 0.459 39 S N -3.349 112.414 115.700 0.104 0.000 2.625 39 S HA 0.602 5.075 4.470 0.005 0.000 0.271 39 S C -1.954 172.855 174.600 0.349 0.000 1.161 39 S CA -0.777 57.542 58.200 0.199 0.000 0.820 39 S CB 2.120 65.420 63.200 0.167 0.000 1.137 39 S HN 0.078 nan 8.310 nan 0.000 0.470 40 W N 1.123 122.538 121.300 0.191 0.000 3.573 40 W HA 0.665 5.327 4.660 0.002 0.000 0.306 40 W C -2.699 173.992 176.519 0.286 0.000 1.227 40 W CA -1.335 56.169 57.345 0.264 0.000 1.212 40 W CB 1.203 30.853 29.460 0.316 0.000 1.331 40 W HN 0.879 nan 8.180 nan 0.000 0.524 41 Y N 6.907 127.412 120.300 0.342 0.000 2.477 41 Y HA 0.766 5.320 4.550 0.006 0.000 0.347 41 Y C -2.118 173.853 175.900 0.118 0.000 0.981 41 Y CA -2.056 56.120 58.100 0.127 0.000 1.033 41 Y CB 1.635 40.181 38.460 0.143 0.000 1.245 41 Y HN 0.292 nan 8.280 nan 0.000 0.455 42 F N 6.262 125.505 119.950 -1.179 0.000 2.608 42 F HA 0.506 5.035 4.527 0.003 0.000 0.309 42 F C -1.970 173.328 175.800 -0.837 0.000 1.103 42 F CA -0.386 57.070 58.000 -0.906 0.000 0.954 42 F CB 1.427 40.045 39.000 -0.638 0.000 1.267 42 F HN 0.741 nan 8.300 nan 0.000 0.444 43 H N 3.340 121.566 119.070 -1.407 0.000 2.954 43 H HA 0.643 5.203 4.556 0.006 0.000 0.361 43 H C -1.930 172.773 175.328 -1.042 0.000 1.122 43 H CA -0.298 55.207 56.048 -0.905 0.000 1.217 43 H CB 2.210 31.759 29.762 -0.354 0.000 1.776 43 H HN 0.786 nan 8.280 nan 0.000 0.533 44 S N 3.433 118.407 115.700 -1.210 0.000 2.595 44 S HA 0.581 5.054 4.470 0.005 0.000 0.281 44 S C -1.127 173.103 174.600 -0.616 0.000 1.117 44 S CA -1.011 56.749 58.200 -0.733 0.000 0.873 44 S CB 2.775 65.762 63.200 -0.354 0.000 1.108 44 S HN 0.738 nan 8.310 nan 0.000 0.477 45 E N 0.538 120.531 120.200 -0.344 0.000 2.321 45 E HA 0.591 4.943 4.350 0.005 0.000 0.281 45 E C -1.943 174.574 176.600 -0.139 0.000 0.910 45 E CA -1.008 55.262 56.400 -0.218 0.000 0.770 45 E CB 1.538 31.159 29.700 -0.132 0.000 1.225 45 E HN 0.419 nan 8.360 nan 0.000 0.417 46 L N 2.443 123.592 121.223 -0.123 0.000 2.319 46 L HA 0.707 5.049 4.340 0.005 0.000 0.281 46 L C -0.198 176.624 176.870 -0.080 0.000 1.005 46 L CA -0.344 54.431 54.840 -0.110 0.000 0.828 46 L CB 1.199 43.169 42.059 -0.148 0.000 1.227 46 L HN 0.871 nan 8.230 nan 0.000 0.415 47 A N 0.000 122.784 122.820 -0.060 0.000 0.000 47 A HA 0.000 4.323 4.320 0.005 0.000 0.000 47 A CA 0.000 52.012 52.037 -0.042 0.000 0.000 47 A CB 0.000 18.980 19.000 -0.033 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000