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 1les_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLNEVV PLKDVVPEWV RIGFSATTGA EFAAHEVHSW SFHSQLGH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.033 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 T N 5.089 119.624 114.554 -0.032 0.000 2.824 2 T HA 0.871 5.230 4.350 0.015 0.000 0.282 2 T C -0.338 174.290 174.700 -0.120 0.000 0.993 2 T CA 0.052 62.094 62.100 -0.096 0.000 0.967 2 T CB 1.538 70.380 68.868 -0.044 0.000 0.960 2 T HN 1.569 nan 8.240 nan 0.000 0.441 3 S N 1.977 117.518 115.700 -0.265 0.000 2.627 3 S HA 0.852 5.331 4.470 0.015 0.000 0.283 3 S C -1.899 172.471 174.600 -0.383 0.000 1.127 3 S CA -0.912 57.186 58.200 -0.170 0.000 0.863 3 S CB 1.357 64.529 63.200 -0.046 0.000 1.121 3 S HN 0.590 nan 8.310 nan 0.000 0.479 4 Y N -0.440 119.862 120.300 0.004 0.000 2.470 4 Y HA 0.667 5.226 4.550 0.014 0.000 0.341 4 Y C 0.032 175.937 175.900 0.008 0.000 1.021 4 Y CA -0.623 57.480 58.100 0.005 0.000 1.025 4 Y CB 2.695 41.157 38.460 0.004 0.000 1.266 4 Y HN 0.808 nan 8.280 nan 0.000 0.448 5 T N 3.977 118.615 114.554 0.140 0.000 2.900 5 T HA 0.720 5.079 4.350 0.015 0.000 0.295 5 T C -1.821 172.926 174.700 0.077 0.000 1.044 5 T CA -0.624 61.530 62.100 0.089 0.000 0.995 5 T CB 1.841 70.739 68.868 0.050 0.000 1.072 5 T HN 0.444 nan 8.240 nan 0.000 0.473 6 L N 3.182 124.441 121.223 0.060 0.000 2.472 6 L HA 0.650 4.999 4.340 0.015 0.000 0.260 6 L C -1.654 175.238 176.870 0.036 0.000 0.963 6 L CA -0.439 54.429 54.840 0.046 0.000 0.829 6 L CB 1.983 44.068 42.059 0.044 0.000 1.348 6 L HN 0.811 nan 8.230 nan 0.000 0.408 7 N N 2.703 121.420 118.700 0.029 0.000 2.284 7 N HA 0.716 5.465 4.740 0.015 0.000 0.289 7 N C -1.530 173.992 175.510 0.020 0.000 1.179 7 N CA -0.694 52.370 53.050 0.024 0.000 0.774 7 N CB 2.843 41.343 38.487 0.020 0.000 1.548 7 N HN 0.489 nan 8.380 nan 0.000 0.473 8 E N 0.236 120.446 120.200 0.018 0.000 2.390 8 E HA 0.328 4.687 4.350 0.015 0.000 0.280 8 E C -1.918 174.690 176.600 0.013 0.000 0.992 8 E CA -0.668 55.741 56.400 0.015 0.000 0.790 8 E CB 2.204 31.913 29.700 0.015 0.000 1.248 8 E HN 0.336 nan 8.360 nan 0.000 0.447 9 V N 3.007 122.927 119.914 0.010 0.000 2.432 9 V HA 0.403 4.532 4.120 0.015 0.000 0.271 9 V C -0.510 175.589 176.094 0.009 0.000 1.046 9 V CA -0.378 61.927 62.300 0.008 0.000 0.945 9 V CB 1.090 32.916 31.823 0.006 0.000 0.992 9 V HN 0.496 nan 8.190 nan 0.000 0.471 10 V N 7.967 127.886 119.914 0.009 0.000 2.409 10 V HA 0.355 4.484 4.120 0.015 0.000 0.290 10 V C -1.848 174.250 176.094 0.006 0.000 1.017 10 V CA -1.251 61.055 62.300 0.009 0.000 0.841 10 V CB 2.050 33.880 31.823 0.013 0.000 1.003 10 V HN 0.828 nan 8.190 nan 0.000 0.426 11 P HA 0.126 nan 4.420 nan 0.000 0.237 11 P C 0.920 178.220 177.300 0.000 0.000 1.788 11 P CA -0.286 62.814 63.100 0.001 0.000 1.061 11 P CB 0.962 32.663 31.700 0.001 0.000 1.967 12 L N 2.662 123.885 121.223 0.000 0.000 2.064 12 L HA -0.223 4.126 4.340 0.015 0.000 0.216 12 L C 2.518 179.385 176.870 -0.006 0.000 1.077 12 L CA 1.984 56.823 54.840 -0.001 0.000 0.766 12 L CB -1.166 40.892 42.059 -0.001 0.000 0.890 12 L HN 0.198 nan 8.230 nan 0.000 0.435 13 K N -0.733 119.660 120.400 -0.011 0.000 2.160 13 K HA -0.192 4.137 4.320 0.015 0.000 0.206 13 K C 1.345 177.941 176.600 -0.007 0.000 1.047 13 K CA 1.817 58.095 56.287 -0.014 0.000 0.930 13 K CB -0.044 32.446 32.500 -0.016 0.000 0.720 13 K HN 0.386 nan 8.250 nan 0.000 0.450 14 D N -0.632 119.766 120.400 -0.003 0.000 2.350 14 D HA -0.016 4.633 4.640 0.015 0.000 0.213 14 D C 1.332 177.633 176.300 0.003 0.000 1.031 14 D CA 0.430 54.430 54.000 0.000 0.000 0.861 14 D CB 0.692 41.493 40.800 0.001 0.000 0.926 14 D HN 0.084 nan 8.370 nan 0.000 0.520 15 V N 0.217 120.133 119.914 0.003 0.000 2.743 15 V HA 0.042 4.171 4.120 0.015 0.000 0.237 15 V C 1.053 177.152 176.094 0.008 0.000 1.113 15 V CA 0.289 62.593 62.300 0.006 0.000 1.141 15 V CB 0.624 32.451 31.823 0.007 0.000 0.873 15 V HN 0.022 nan 8.190 nan 0.000 0.486 16 V N -1.317 118.601 119.914 0.007 0.000 2.834 16 V HA 0.655 4.784 4.120 0.015 0.000 0.313 16 V C -2.509 173.592 176.094 0.011 0.000 1.060 16 V CA -2.193 60.114 62.300 0.011 0.000 0.989 16 V CB 0.620 32.449 31.823 0.010 0.000 1.041 16 V HN 0.223 nan 8.190 nan 0.000 0.459 17 P HA 0.311 nan 4.420 nan 0.000 0.273 17 P C 0.576 177.886 177.300 0.017 0.000 1.250 17 P CA -0.291 62.833 63.100 0.040 0.000 0.793 17 P CB 0.539 32.283 31.700 0.073 0.000 1.011 18 E N -0.821 119.389 120.200 0.017 0.000 2.118 18 E HA -0.139 4.220 4.350 0.015 0.000 0.195 18 E C -0.238 176.201 176.600 -0.269 0.000 0.992 18 E CA 1.239 57.574 56.400 -0.109 0.000 0.804 18 E CB -0.073 29.580 29.700 -0.078 0.000 0.741 18 E HN 0.429 nan 8.360 nan 0.000 0.458 19 W N 0.350 121.650 121.300 -0.000 0.000 2.573 19 W HA 0.410 5.077 4.660 0.012 0.000 0.326 19 W C -0.416 176.098 176.519 -0.008 0.000 1.049 19 W CA -0.798 56.544 57.345 -0.005 0.000 1.220 19 W CB 1.354 30.809 29.460 -0.008 0.000 1.373 19 W HN -0.252 nan 8.180 nan 0.000 0.507 20 V N 0.367 120.391 119.914 0.183 0.000 3.181 20 V HA 0.707 4.836 4.120 0.015 0.000 0.308 20 V C -0.922 175.219 176.094 0.079 0.000 1.214 20 V CA -1.871 60.489 62.300 0.100 0.000 1.053 20 V CB 2.182 34.029 31.823 0.039 0.000 1.069 20 V HN 0.563 nan 8.190 nan 0.000 0.441 21 R N 0.958 121.478 120.500 0.034 0.000 2.670 21 R HA 0.809 5.158 4.340 0.015 0.000 0.289 21 R C -0.696 175.585 176.300 -0.031 0.000 0.965 21 R CA -0.640 55.458 56.100 -0.002 0.000 0.899 21 R CB 2.030 32.335 30.300 0.008 0.000 1.173 21 R HN 0.948 nan 8.270 nan 0.000 0.456 22 I N -1.050 119.475 120.570 -0.074 0.000 2.648 22 I HA 0.940 5.119 4.170 0.015 0.000 0.304 22 I C 0.054 176.152 176.117 -0.033 0.000 1.009 22 I CA -0.565 60.689 61.300 -0.078 0.000 1.114 22 I CB 2.253 40.151 38.000 -0.170 0.000 1.293 22 I HN 0.680 nan 8.210 nan 0.000 0.449 23 G N 3.036 111.744 108.800 -0.153 0.000 2.427 23 G HA2 0.558 4.527 3.960 0.015 0.000 0.306 23 G HA3 0.558 4.527 3.960 0.015 0.000 0.306 23 G C -2.045 172.529 174.900 -0.544 0.000 1.280 23 G CA -0.693 44.230 45.100 -0.296 0.000 0.837 23 G HN 0.509 nan 8.290 nan 0.000 0.482 24 F N -0.015 119.818 119.950 -0.195 0.000 2.563 24 F HA 0.857 5.391 4.527 0.010 0.000 0.316 24 F C 0.498 176.218 175.800 -0.134 0.000 1.076 24 F CA -0.853 57.019 58.000 -0.213 0.000 0.921 24 F CB 2.632 41.448 39.000 -0.306 0.000 1.209 24 F HN 0.493 nan 8.300 nan 0.000 0.462 25 S N 0.940 116.689 115.700 0.081 0.000 2.549 25 S HA 0.941 5.420 4.470 0.015 0.000 0.280 25 S C -1.482 173.071 174.600 -0.078 0.000 1.109 25 S CA -0.359 57.840 58.200 -0.002 0.000 0.905 25 S CB 1.529 64.719 63.200 -0.016 0.000 1.081 25 S HN 1.016 nan 8.310 nan 0.000 0.477 26 A N 1.984 124.726 122.820 -0.130 0.000 2.547 26 A HA 0.849 5.178 4.320 0.015 0.000 0.297 26 A C -0.464 176.990 177.584 -0.216 0.000 1.056 26 A CA -0.508 51.339 52.037 -0.317 0.000 0.688 26 A CB 1.404 20.103 19.000 -0.501 0.000 1.282 26 A HN 1.109 nan 8.150 nan 0.000 0.400 27 T N -1.373 113.044 114.554 -0.228 0.000 2.841 27 T HA 0.921 5.280 4.350 0.015 0.000 0.296 27 T C -0.092 174.630 174.700 0.037 0.000 1.166 27 T CA -0.015 62.048 62.100 -0.061 0.000 1.007 27 T CB 1.570 70.419 68.868 -0.033 0.000 1.253 27 T HN 1.900 nan 8.240 nan 0.000 0.511 28 T N -2.702 111.907 114.554 0.091 0.000 2.838 28 T HA 0.909 5.268 4.350 0.015 0.000 0.292 28 T C 0.294 175.057 174.700 0.106 0.000 1.113 28 T CA -0.145 62.048 62.100 0.155 0.000 1.008 28 T CB 1.531 70.531 68.868 0.220 0.000 1.259 28 T HN 1.295 nan 8.240 nan 0.000 0.520 29 G N -0.428 108.447 108.800 0.125 0.000 3.400 29 G HA2 0.570 4.539 3.960 0.015 0.000 0.167 29 G HA3 0.570 4.539 3.960 0.015 0.000 0.167 29 G C 1.068 176.039 174.900 0.119 0.000 1.196 29 G CA 0.180 45.333 45.100 0.089 0.000 1.174 29 G HN 1.089 nan 8.290 nan 0.000 0.681 30 A N -0.404 122.472 122.820 0.092 0.000 2.015 30 A HA 0.334 4.663 4.320 0.015 0.000 0.219 30 A C 1.072 178.744 177.584 0.147 0.000 1.163 30 A CA 1.451 53.551 52.037 0.104 0.000 0.646 30 A CB -0.272 18.762 19.000 0.058 0.000 0.806 30 A HN 0.484 nan 8.150 nan 0.000 0.448 31 E N -2.165 118.095 120.200 0.100 0.000 2.281 31 E HA 0.648 5.007 4.350 0.015 0.000 0.257 31 E C -0.805 175.857 176.600 0.104 0.000 0.971 31 E CA -0.623 55.769 56.400 -0.013 0.000 0.839 31 E CB 1.412 31.045 29.700 -0.111 0.000 1.238 31 E HN 0.431 nan 8.360 nan 0.000 0.412 32 F N -1.626 118.328 119.950 0.006 0.000 2.877 32 F HA 0.845 5.380 4.527 0.014 0.000 0.319 32 F C -1.544 174.236 175.800 -0.033 0.000 1.174 32 F CA -1.007 56.999 58.000 0.010 0.000 0.903 32 F CB 0.794 39.800 39.000 0.010 0.000 1.357 32 F HN 0.558 nan 8.300 nan 0.000 0.472 33 A N 0.406 123.358 122.820 0.220 0.000 2.549 33 A HA 0.826 5.155 4.320 0.015 0.000 0.291 33 A C -1.858 175.636 177.584 -0.150 0.000 1.034 33 A CA -0.535 51.480 52.037 -0.037 0.000 0.655 33 A CB 0.445 19.280 19.000 -0.275 0.000 1.299 33 A HN 2.181 nan 8.150 nan 0.000 0.427 34 A N 0.528 123.235 122.820 -0.188 0.000 2.309 34 A HA 0.699 5.028 4.320 0.015 0.000 0.298 34 A C -0.583 176.819 177.584 -0.303 0.000 1.165 34 A CA -0.128 51.829 52.037 -0.133 0.000 0.821 34 A CB -0.120 18.853 19.000 -0.045 0.000 1.102 34 A HN 0.920 nan 8.150 nan 0.000 0.500 35 H N 1.001 120.066 119.070 -0.009 0.000 2.589 35 H HA 0.530 5.095 4.556 0.014 0.000 0.335 35 H C -0.740 174.553 175.328 -0.058 0.000 1.019 35 H CA -0.281 55.738 56.048 -0.047 0.000 1.213 35 H CB 1.313 31.043 29.762 -0.054 0.000 1.472 35 H HN 0.755 nan 8.280 nan 0.000 0.508 36 E N 1.882 122.097 120.200 0.026 0.000 2.317 36 E HA 0.538 4.897 4.350 0.015 0.000 0.270 36 E C -0.998 175.559 176.600 -0.070 0.000 0.885 36 E CA -1.074 55.341 56.400 0.024 0.000 0.760 36 E CB 3.151 32.945 29.700 0.158 0.000 1.227 36 E HN 0.173 nan 8.360 nan 0.000 0.434 37 V N 2.103 121.984 119.914 -0.055 0.000 2.495 37 V HA 0.213 4.342 4.120 0.015 0.000 0.298 37 V C 0.107 176.306 176.094 0.176 0.000 1.031 37 V CA -0.426 61.772 62.300 -0.170 0.000 0.871 37 V CB 1.353 32.850 31.823 -0.542 0.000 0.988 37 V HN 0.801 nan 8.190 nan 0.000 0.432 38 H N 1.973 120.994 119.070 -0.082 0.000 2.750 38 H HA 0.296 4.862 4.556 0.016 0.000 0.263 38 H C 0.615 175.969 175.328 0.043 0.000 0.964 38 H CA 0.455 56.495 56.048 -0.012 0.000 1.205 38 H CB 1.141 30.898 29.762 -0.009 0.000 1.454 38 H HN 0.697 nan 8.280 nan 0.000 0.503 39 S N -0.633 115.184 115.700 0.196 0.000 2.578 39 S HA 0.312 4.791 4.470 0.015 0.000 0.272 39 S C -2.327 172.483 174.600 0.350 0.000 1.145 39 S CA -1.048 57.290 58.200 0.231 0.000 0.835 39 S CB 2.423 65.733 63.200 0.183 0.000 1.104 39 S HN 0.274 nan 8.310 nan 0.000 0.458 40 W N 2.183 123.577 121.300 0.156 0.000 3.624 40 W HA 0.678 5.347 4.660 0.016 0.000 0.312 40 W C -1.413 175.213 176.519 0.179 0.000 1.203 40 W CA -0.121 57.355 57.345 0.218 0.000 1.225 40 W CB 1.500 31.151 29.460 0.318 0.000 1.321 40 W HN 1.385 nan 8.180 nan 0.000 0.506 41 S N 4.915 120.812 115.700 0.328 0.000 2.570 41 S HA 0.899 5.378 4.470 0.015 0.000 0.286 41 S C -1.630 173.037 174.600 0.111 0.000 1.099 41 S CA -0.575 57.683 58.200 0.095 0.000 0.913 41 S CB 2.683 65.944 63.200 0.102 0.000 1.085 41 S HN 0.668 nan 8.310 nan 0.000 0.480 42 F N 0.982 120.848 119.950 -0.140 0.000 2.631 42 F HA 0.709 5.243 4.527 0.010 0.000 0.308 42 F C -1.461 174.386 175.800 0.079 0.000 1.097 42 F CA -0.344 57.610 58.000 -0.076 0.000 0.952 42 F CB 1.945 40.792 39.000 -0.256 0.000 1.307 42 F HN 0.944 nan 8.300 nan 0.000 0.450 43 H N 1.722 120.155 119.070 -1.062 0.000 2.947 43 H HA 0.646 5.210 4.556 0.012 0.000 0.354 43 H C -1.505 173.286 175.328 -0.894 0.000 1.085 43 H CA -0.466 55.153 56.048 -0.715 0.000 1.253 43 H CB 2.013 31.530 29.762 -0.408 0.000 1.757 43 H HN 0.677 nan 8.280 nan 0.000 0.523 44 S N 3.324 118.663 115.700 -0.601 0.000 2.546 44 S HA 0.687 5.166 4.470 0.015 0.000 0.274 44 S C -1.299 173.124 174.600 -0.296 0.000 1.121 44 S CA -1.128 56.861 58.200 -0.352 0.000 0.887 44 S CB 2.518 65.648 63.200 -0.117 0.000 1.094 44 S HN 0.556 nan 8.310 nan 0.000 0.474 45 Q N 1.199 120.885 119.800 -0.190 0.000 2.304 45 Q HA 0.680 5.029 4.340 0.015 0.000 0.270 45 Q C -1.636 174.301 176.000 -0.105 0.000 1.035 45 Q CA -0.694 55.020 55.803 -0.149 0.000 0.781 45 Q CB 2.246 30.916 28.738 -0.113 0.000 1.261 45 Q HN 0.615 nan 8.270 nan 0.000 0.444 46 L N 2.149 123.313 121.223 -0.099 0.000 2.305 46 L HA 0.847 5.196 4.340 0.015 0.000 0.284 46 L C 0.307 177.134 176.870 -0.072 0.000 1.013 46 L CA 0.964 55.748 54.840 -0.094 0.000 0.819 46 L CB 0.935 42.918 42.059 -0.127 0.000 1.227 46 L HN 0.801 nan 8.230 nan 0.000 0.417 47 G N 1.818 110.583 108.800 -0.059 0.000 2.568 47 G HA2 0.370 4.339 3.960 0.015 0.000 0.222 47 G HA3 0.370 4.339 3.960 0.015 0.000 0.222 47 G C -0.297 174.581 174.900 -0.037 0.000 1.321 47 G CA 0.265 45.339 45.100 -0.044 0.000 0.893 47 G HN 2.247 nan 8.290 nan 0.000 0.569 48 H N 0.000 119.053 119.070 -0.029 0.000 2.539 48 H HA 0.000 4.565 4.556 0.015 0.000 0.296 48 H CA 0.000 nan 56.048 nan 0.000 1.023 48 H CB 0.000 nan 29.762 nan 0.000 1.292 48 H HN 0.000 nan 8.280 nan 0.000 0.496