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 1lgc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFNSELSVTS DATA SEQUENCE S 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 0.000 176.606 176.600 0.010 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 T N -0.563 113.996 114.554 0.008 0.000 3.094 2 T HA 0.401 4.751 4.350 -0.000 0.000 0.373 2 T C -0.928 173.732 174.700 -0.066 0.000 1.806 2 T CA -0.771 61.297 62.100 -0.054 0.000 1.107 2 T CB 1.659 70.534 68.868 0.011 0.000 1.632 2 T HN 0.163 nan 8.240 nan 0.000 0.488 3 S N 0.505 116.048 115.700 -0.261 0.000 2.541 3 S HA 0.805 5.275 4.470 -0.000 0.000 0.280 3 S C -1.964 172.381 174.600 -0.425 0.000 1.112 3 S CA -0.691 57.410 58.200 -0.164 0.000 0.925 3 S CB 0.843 63.999 63.200 -0.073 0.000 1.067 3 S HN 0.603 nan 8.310 nan 0.000 0.479 4 Y N 1.168 121.477 120.300 0.014 0.000 2.462 4 Y HA 0.680 5.230 4.550 -0.000 0.000 0.346 4 Y C 0.479 176.389 175.900 0.016 0.000 0.976 4 Y CA -0.723 57.385 58.100 0.014 0.000 1.044 4 Y CB 2.329 40.797 38.460 0.014 0.000 1.230 4 Y HN 0.584 nan 8.280 nan 0.000 0.455 5 T N 3.768 118.405 114.554 0.138 0.000 2.952 5 T HA 0.710 5.060 4.350 -0.000 0.000 0.305 5 T C -2.088 172.660 174.700 0.080 0.000 1.064 5 T CA -0.472 61.682 62.100 0.090 0.000 1.008 5 T CB 0.901 69.798 68.868 0.048 0.000 1.078 5 T HN 0.595 nan 8.240 nan 0.000 0.459 6 L N 4.019 125.282 121.223 0.067 0.000 2.424 6 L HA 0.936 5.276 4.340 -0.000 0.000 0.258 6 L C -1.837 175.057 176.870 0.040 0.000 0.995 6 L CA -0.392 54.478 54.840 0.051 0.000 0.821 6 L CB 2.264 44.353 42.059 0.050 0.000 1.383 6 L HN 0.994 nan 8.230 nan 0.000 0.410 7 N N 0.626 119.344 118.700 0.030 0.000 2.635 7 N HA 0.573 5.313 4.740 -0.000 0.000 0.260 7 N C -1.852 173.670 175.510 0.020 0.000 1.078 7 N CA -0.788 52.278 53.050 0.026 0.000 1.012 7 N CB 1.417 39.920 38.487 0.027 0.000 1.677 7 N HN 0.591 nan 8.380 nan 0.000 0.514 8 E N 1.246 121.456 120.200 0.017 0.000 2.293 8 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 8 E C -1.525 175.086 176.600 0.020 0.000 0.879 8 E CA -0.948 55.460 56.400 0.014 0.000 0.756 8 E CB 2.198 31.900 29.700 0.003 0.000 1.208 8 E HN 0.453 nan 8.360 nan 0.000 0.428 9 V N 4.100 124.028 119.914 0.024 0.000 2.403 9 V HA 0.202 4.322 4.120 -0.000 0.000 0.265 9 V C -0.386 175.738 176.094 0.050 0.000 1.034 9 V CA -0.243 62.078 62.300 0.035 0.000 1.036 9 V CB 0.444 32.288 31.823 0.035 0.000 1.032 9 V HN 0.469 nan 8.190 nan 0.000 0.478 10 V N 8.201 128.150 119.914 0.059 0.000 2.350 10 V HA 0.346 4.466 4.120 -0.000 0.000 0.285 10 V C -1.784 174.398 176.094 0.147 0.000 1.014 10 V CA -1.414 60.941 62.300 0.092 0.000 0.831 10 V CB 1.852 33.701 31.823 0.045 0.000 1.000 10 V HN 0.779 nan 8.190 nan 0.000 0.433 11 P HA 0.163 nan 4.420 nan 0.000 0.268 11 P C 0.705 178.135 177.300 0.217 0.000 1.541 11 P CA -0.263 62.933 63.100 0.160 0.000 1.093 11 P CB 1.394 33.161 31.700 0.112 0.000 1.551 12 L N 4.335 125.656 121.223 0.163 0.000 2.079 12 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 12 L C 2.588 179.513 176.870 0.092 0.000 1.081 12 L CA 1.994 56.935 54.840 0.169 0.000 0.752 12 L CB -0.685 41.431 42.059 0.095 0.000 0.896 12 L HN 0.303 nan 8.230 nan 0.000 0.433 13 K N 0.006 120.408 120.400 0.005 0.000 2.103 13 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 13 K C 1.456 177.986 176.600 -0.117 0.000 1.048 13 K CA 1.857 58.115 56.287 -0.048 0.000 0.930 13 K CB -0.614 31.852 32.500 -0.057 0.000 0.716 13 K HN 0.647 nan 8.250 nan 0.000 0.444 14 E N -0.505 119.535 120.200 -0.266 0.000 2.502 14 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 14 E C 0.591 176.802 176.600 -0.649 0.000 1.062 14 E CA 0.120 56.231 56.400 -0.482 0.000 0.867 14 E CB -0.023 29.302 29.700 -0.625 0.000 0.888 14 E HN 0.392 nan 8.360 nan 0.000 0.510 15 F N 0.162 120.113 119.950 0.002 0.000 2.747 15 F HA 0.285 4.812 4.527 0.000 0.000 0.305 15 F C 0.669 176.472 175.800 0.005 0.000 1.065 15 F CA -0.361 57.642 58.000 0.004 0.000 1.230 15 F CB 0.920 39.922 39.000 0.003 0.000 1.027 15 F HN -0.163 nan 8.300 nan 0.000 0.607 16 V N 2.881 122.887 119.914 0.154 0.000 2.581 16 V HA 0.451 4.571 4.120 -0.000 0.000 0.303 16 V C -2.012 174.109 176.094 0.045 0.000 1.041 16 V CA -2.001 60.356 62.300 0.095 0.000 0.907 16 V CB 2.276 34.154 31.823 0.091 0.000 0.994 16 V HN -0.147 nan 8.190 nan 0.000 0.442 17 P HA 0.240 nan 4.420 nan 0.000 0.274 17 P C 0.604 177.916 177.300 0.021 0.000 1.237 17 P CA -0.192 62.936 63.100 0.046 0.000 0.793 17 P CB 1.060 32.806 31.700 0.077 0.000 0.977 18 E N 0.450 120.656 120.200 0.010 0.000 2.108 18 E HA -0.192 4.158 4.350 -0.000 0.000 0.203 18 E C -0.172 176.272 176.600 -0.259 0.000 1.022 18 E CA 1.622 57.964 56.400 -0.097 0.000 0.823 18 E CB -0.074 29.608 29.700 -0.030 0.000 0.744 18 E HN 0.497 nan 8.360 nan 0.000 0.456 19 W N 0.326 121.630 121.300 0.007 0.000 2.433 19 W HA 0.339 4.999 4.660 -0.000 0.000 0.315 19 W C -0.346 176.175 176.519 0.003 0.000 1.087 19 W CA -0.608 56.739 57.345 0.004 0.000 1.205 19 W CB 1.320 30.779 29.460 -0.001 0.000 1.288 19 W HN -0.204 nan 8.180 nan 0.000 0.504 20 V N 1.362 121.374 119.914 0.164 0.000 3.114 20 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 20 V C -1.236 174.908 176.094 0.083 0.000 1.168 20 V CA -1.578 60.782 62.300 0.101 0.000 1.015 20 V CB 2.030 33.874 31.823 0.036 0.000 1.050 20 V HN 0.462 nan 8.190 nan 0.000 0.433 21 R N 1.692 122.217 120.500 0.043 0.000 2.589 21 R HA 0.870 5.210 4.340 -0.000 0.000 0.293 21 R C -0.548 175.730 176.300 -0.038 0.000 0.963 21 R CA -0.361 55.743 56.100 0.006 0.000 0.905 21 R CB 1.556 31.867 30.300 0.018 0.000 1.144 21 R HN 1.053 nan 8.270 nan 0.000 0.459 22 I N -0.195 120.323 120.570 -0.088 0.000 3.067 22 I HA 1.014 5.184 4.170 -0.000 0.000 0.312 22 I C -0.061 176.017 176.117 -0.065 0.000 1.073 22 I CA -0.846 60.386 61.300 -0.113 0.000 1.016 22 I CB 2.478 40.332 38.000 -0.244 0.000 1.227 22 I HN 0.708 nan 8.210 nan 0.000 0.456 23 G N 1.616 110.303 108.800 -0.189 0.000 2.323 23 G HA2 0.392 4.352 3.960 -0.000 0.000 0.291 23 G HA3 0.392 4.352 3.960 -0.000 0.000 0.291 23 G C -2.003 172.490 174.900 -0.679 0.000 1.278 23 G CA -0.836 44.036 45.100 -0.379 0.000 0.860 23 G HN 0.542 nan 8.290 nan 0.000 0.504 24 F N 0.231 120.010 119.950 -0.284 0.000 2.523 24 F HA 0.867 5.394 4.527 0.000 0.000 0.329 24 F C 0.693 176.395 175.800 -0.164 0.000 1.061 24 F CA -0.650 57.191 58.000 -0.264 0.000 0.967 24 F CB 2.486 41.283 39.000 -0.338 0.000 1.218 24 F HN 0.524 nan 8.300 nan 0.000 0.480 25 S N 0.864 116.601 115.700 0.062 0.000 2.536 25 S HA 0.899 5.369 4.470 -0.000 0.000 0.271 25 S C -1.559 172.990 174.600 -0.085 0.000 1.134 25 S CA -0.321 57.870 58.200 -0.016 0.000 0.897 25 S CB 1.322 64.503 63.200 -0.032 0.000 1.094 25 S HN 1.079 nan 8.310 nan 0.000 0.473 26 A N 2.424 125.170 122.820 -0.123 0.000 2.547 26 A HA 0.884 5.204 4.320 -0.000 0.000 0.297 26 A C -0.380 177.112 177.584 -0.154 0.000 1.056 26 A CA -0.453 51.415 52.037 -0.281 0.000 0.688 26 A CB 1.418 20.159 19.000 -0.432 0.000 1.282 26 A HN 1.237 nan 8.150 nan 0.000 0.400 27 T N -1.324 113.142 114.554 -0.147 0.000 2.778 27 T HA 0.938 5.288 4.350 -0.000 0.000 0.293 27 T C -0.264 174.500 174.700 0.106 0.000 1.144 27 T CA -0.119 61.980 62.100 -0.000 0.000 1.010 27 T CB 1.599 70.463 68.868 -0.006 0.000 1.325 27 T HN 1.811 nan 8.240 nan 0.000 0.515 28 T N -2.606 112.017 114.554 0.116 0.000 2.868 28 T HA 0.848 5.198 4.350 -0.000 0.000 0.306 28 T C 0.153 174.930 174.700 0.129 0.000 1.224 28 T CA -0.300 61.902 62.100 0.170 0.000 1.012 28 T CB 1.596 70.602 68.868 0.231 0.000 1.221 28 T HN 1.211 nan 8.240 nan 0.000 0.499 29 G N -0.191 108.689 108.800 0.133 0.000 3.310 29 G HA2 0.617 4.577 3.960 -0.000 0.000 0.174 29 G HA3 0.617 4.577 3.960 -0.000 0.000 0.174 29 G C 1.179 176.142 174.900 0.105 0.000 1.097 29 G CA 0.019 45.173 45.100 0.091 0.000 0.795 29 G HN 1.058 nan 8.290 nan 0.000 0.670 30 A N -0.553 122.287 122.820 0.032 0.000 1.978 30 A HA 0.174 4.494 4.320 -0.000 0.000 0.220 30 A C 1.045 178.546 177.584 -0.139 0.000 1.170 30 A CA 1.453 53.486 52.037 -0.007 0.000 0.636 30 A CB -0.412 18.569 19.000 -0.031 0.000 0.810 30 A HN 0.518 nan 8.150 nan 0.000 0.448 31 E N -1.661 118.423 120.200 -0.194 0.000 2.249 31 E HA 0.613 4.963 4.350 -0.000 0.000 0.263 31 E C -1.133 175.276 176.600 -0.319 0.000 0.950 31 E CA -0.748 55.370 56.400 -0.470 0.000 0.827 31 E CB 1.561 31.092 29.700 -0.281 0.000 1.220 31 E HN 0.390 nan 8.360 nan 0.000 0.411 32 F N -1.347 118.600 119.950 -0.005 0.000 2.741 32 F HA 0.854 5.381 4.527 -0.000 0.000 0.313 32 F C -1.205 174.563 175.800 -0.053 0.000 1.153 32 F CA -1.270 56.724 58.000 -0.009 0.000 0.931 32 F CB 0.926 39.922 39.000 -0.007 0.000 1.335 32 F HN 0.569 nan 8.300 nan 0.000 0.460 33 A N 0.251 123.179 122.820 0.179 0.000 2.601 33 A HA 0.908 5.228 4.320 -0.000 0.000 0.291 33 A C -1.861 175.551 177.584 -0.286 0.000 1.075 33 A CA -0.533 51.469 52.037 -0.058 0.000 0.671 33 A CB 0.950 19.852 19.000 -0.164 0.000 1.277 33 A HN 1.972 nan 8.150 nan 0.000 0.417 34 A N 1.240 123.885 122.820 -0.292 0.000 2.274 34 A HA 0.697 5.017 4.320 -0.000 0.000 0.309 34 A C -0.559 176.795 177.584 -0.383 0.000 1.226 34 A CA -0.421 51.453 52.037 -0.272 0.000 0.853 34 A CB 0.127 19.050 19.000 -0.129 0.000 1.146 34 A HN 0.751 nan 8.150 nan 0.000 0.518 35 H N 2.730 121.775 119.070 -0.041 0.000 2.481 35 H HA 0.438 4.994 4.556 -0.000 0.000 0.333 35 H C -0.865 174.404 175.328 -0.099 0.000 1.066 35 H CA -0.455 55.552 56.048 -0.069 0.000 1.209 35 H CB 1.492 31.211 29.762 -0.072 0.000 1.445 35 H HN 0.807 nan 8.280 nan 0.000 0.488 36 E N 2.197 122.383 120.200 -0.024 0.000 2.292 36 E HA 0.351 4.701 4.350 -0.000 0.000 0.272 36 E C -0.969 175.537 176.600 -0.157 0.000 0.881 36 E CA -1.072 55.277 56.400 -0.085 0.000 0.754 36 E CB 2.740 32.404 29.700 -0.061 0.000 1.201 36 E HN 0.134 nan 8.360 nan 0.000 0.425 37 V N 3.567 123.334 119.914 -0.244 0.000 2.350 37 V HA 0.074 4.194 4.120 -0.000 0.000 0.276 37 V C 0.804 176.808 176.094 -0.151 0.000 1.028 37 V CA -0.388 61.712 62.300 -0.333 0.000 0.860 37 V CB 0.791 32.180 31.823 -0.724 0.000 0.990 37 V HN 0.613 nan 8.190 nan 0.000 0.453 38 L N 4.019 125.192 121.223 -0.084 0.000 2.446 38 L HA 0.200 4.540 4.340 -0.000 0.000 0.219 38 L C 0.973 177.869 176.870 0.044 0.000 1.116 38 L CA 0.838 55.670 54.840 -0.013 0.000 0.844 38 L CB -0.221 41.835 42.059 -0.005 0.000 0.970 38 L HN 0.856 nan 8.230 nan 0.000 0.457 39 S N -3.086 112.659 115.700 0.075 0.000 2.587 39 S HA 0.569 5.039 4.470 -0.000 0.000 0.269 39 S C -2.157 172.646 174.600 0.338 0.000 1.154 39 S CA -0.822 57.488 58.200 0.184 0.000 0.824 39 S CB 1.539 64.835 63.200 0.159 0.000 1.118 39 S HN 0.075 nan 8.310 nan 0.000 0.462 40 W N 1.841 123.250 121.300 0.182 0.000 3.827 40 W HA 0.623 5.283 4.660 -0.000 0.000 0.307 40 W C -2.699 173.982 176.519 0.270 0.000 1.204 40 W CA -1.174 56.331 57.345 0.266 0.000 1.250 40 W CB 0.998 30.653 29.460 0.326 0.000 1.281 40 W HN 0.903 nan 8.180 nan 0.000 0.494 41 Y N 7.183 127.678 120.300 0.325 0.000 2.462 41 Y HA 0.777 5.327 4.550 -0.000 0.000 0.346 41 Y C -2.082 173.845 175.900 0.045 0.000 0.976 41 Y CA -1.786 56.356 58.100 0.071 0.000 1.044 41 Y CB 1.663 40.189 38.460 0.109 0.000 1.230 41 Y HN 0.273 nan 8.280 nan 0.000 0.455 42 F N 5.896 125.098 119.950 -1.247 0.000 2.615 42 F HA 0.469 4.996 4.527 -0.000 0.000 0.312 42 F C -1.906 173.350 175.800 -0.906 0.000 1.119 42 F CA -0.557 56.913 58.000 -0.883 0.000 0.979 42 F CB 1.598 40.182 39.000 -0.694 0.000 1.266 42 F HN 0.682 nan 8.300 nan 0.000 0.444 43 N N 3.291 121.255 118.700 -1.226 0.000 2.397 43 N HA 0.603 5.343 4.740 -0.000 0.000 0.291 43 N C -2.061 172.969 175.510 -0.800 0.000 1.065 43 N CA -0.431 52.180 53.050 -0.731 0.000 0.884 43 N CB 1.728 40.025 38.487 -0.317 0.000 1.551 43 N HN 0.617 nan 8.380 nan 0.000 0.487 44 S N 1.725 117.130 115.700 -0.491 0.000 2.538 44 S HA 0.530 5.000 4.470 -0.000 0.000 0.288 44 S C -1.018 173.495 174.600 -0.144 0.000 1.108 44 S CA -0.821 57.194 58.200 -0.309 0.000 0.971 44 S CB 2.296 65.410 63.200 -0.144 0.000 1.041 44 S HN 0.594 nan 8.310 nan 0.000 0.483 45 E N 0.794 120.924 120.200 -0.116 0.000 2.272 45 E HA 0.665 5.015 4.350 -0.000 0.000 0.269 45 E C -1.771 174.788 176.600 -0.069 0.000 0.877 45 E CA -0.803 55.551 56.400 -0.076 0.000 0.755 45 E CB 2.328 31.990 29.700 -0.063 0.000 1.192 45 E HN 0.525 nan 8.360 nan 0.000 0.422 46 L N 2.073 123.259 121.223 -0.062 0.000 2.470 46 L HA 0.420 4.760 4.340 -0.000 0.000 0.268 46 L C -0.908 175.934 176.870 -0.047 0.000 0.964 46 L CA -0.392 54.411 54.840 -0.063 0.000 0.839 46 L CB 1.962 43.966 42.059 -0.091 0.000 1.276 46 L HN 0.590 nan 8.230 nan 0.000 0.403 47 S N 3.072 118.749 115.700 -0.038 0.000 2.580 47 S HA 0.560 5.030 4.470 -0.000 0.000 0.274 47 S C 0.155 174.740 174.600 -0.025 0.000 1.329 47 S CA -0.172 58.012 58.200 -0.027 0.000 1.036 47 S CB 1.254 64.441 63.200 -0.023 0.000 0.919 47 S HN 1.082 nan 8.310 nan 0.000 0.515 48 V N -0.708 119.196 119.914 -0.016 0.000 2.326 48 V HA 0.656 4.776 4.120 -0.000 0.000 0.254 48 V C -0.417 175.674 176.094 -0.005 0.000 1.022 48 V CA -0.375 61.918 62.300 -0.010 0.000 1.074 48 V CB -0.628 31.194 31.823 -0.003 0.000 1.305 48 V HN 0.951 nan 8.190 nan 0.000 0.506 49 T N 0.355 114.904 114.554 -0.008 0.000 3.486 49 T HA 0.195 4.545 4.350 -0.000 0.000 0.375 49 T C 0.822 175.518 174.700 -0.007 0.000 1.459 49 T CA 0.069 62.166 62.100 -0.005 0.000 1.151 49 T CB 1.708 70.573 68.868 -0.004 0.000 1.336 49 T HN 0.619 nan 8.240 nan 0.000 0.477 50 S N 1.183 116.879 115.700 -0.006 0.000 2.419 50 S HA 0.359 4.829 4.470 -0.000 0.000 0.233 50 S C 1.082 175.677 174.600 -0.007 0.000 1.016 50 S CA 1.089 59.284 58.200 -0.007 0.000 0.974 50 S CB -0.294 62.902 63.200 -0.006 0.000 0.786 50 S HN 1.542 nan 8.310 nan 0.000 0.492 51 S N 0.000 115.697 115.700 -0.006 0.000 2.498 51 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 51 S CA 0.000 nan 58.200 nan 0.000 1.107 51 S CB 0.000 nan 63.200 nan 0.000 0.593 51 S HN 0.000 nan 8.310 nan 0.000 0.517