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 2c1m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKRVAEKEL TDRNWDEEDE VEEMGTFSVA SEEVMKNRAV KKAKRR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 1.207 124.027 122.820 -0.000 0.000 2.470 2 A HA 0.296 4.616 4.320 0.000 0.000 0.251 2 A C 0.481 178.066 177.584 0.001 0.000 1.245 2 A CA -0.018 52.019 52.037 -0.000 0.000 0.932 2 A CB 0.272 19.272 19.000 -0.001 0.000 1.037 2 A HN 0.669 nan 8.150 nan 0.000 0.522 3 K N 1.326 121.726 120.400 0.001 0.000 2.382 3 K HA 0.342 4.662 4.320 0.000 0.000 0.275 3 K C -0.387 176.214 176.600 0.002 0.000 1.009 3 K CA 0.355 56.643 56.287 0.002 0.000 0.970 3 K CB 0.410 32.911 32.500 0.001 0.000 0.934 3 K HN 0.495 nan 8.250 nan 0.000 0.479 4 R N 0.562 121.064 120.500 0.003 0.000 2.584 4 R HA 0.275 4.615 4.340 0.000 0.000 0.276 4 R C -0.380 175.923 176.300 0.005 0.000 1.046 4 R CA -1.003 55.099 56.100 0.004 0.000 0.906 4 R CB 0.764 31.067 30.300 0.005 0.000 1.215 4 R HN 0.388 nan 8.270 nan 0.000 0.449 5 V N -0.150 119.767 119.914 0.005 0.000 3.319 5 V HA 0.626 4.746 4.120 0.000 0.000 0.303 5 V C 0.931 177.030 176.094 0.008 0.000 1.094 5 V CA -0.637 61.667 62.300 0.006 0.000 1.106 5 V CB 0.681 32.507 31.823 0.006 0.000 1.099 5 V HN 0.931 nan 8.190 nan 0.000 0.476 6 A N 0.787 123.613 122.820 0.010 0.000 2.507 6 A HA 0.160 4.480 4.320 0.000 0.000 0.235 6 A C 1.239 178.831 177.584 0.014 0.000 1.070 6 A CA 0.659 52.704 52.037 0.013 0.000 0.768 6 A CB -0.297 18.713 19.000 0.016 0.000 1.011 6 A HN 1.119 nan 8.150 nan 0.000 0.502 7 E N 0.507 120.716 120.200 0.015 0.000 2.072 7 E HA -0.137 4.213 4.350 0.000 0.000 0.191 7 E C 0.469 177.078 176.600 0.015 0.000 0.985 7 E CA 1.555 57.963 56.400 0.014 0.000 0.801 7 E CB -0.041 29.668 29.700 0.014 0.000 0.750 7 E HN 0.683 nan 8.360 nan 0.000 0.452 8 K N -0.081 120.330 120.400 0.019 0.000 2.375 8 K HA 0.319 4.639 4.320 0.000 0.000 0.249 8 K C -1.123 175.492 176.600 0.025 0.000 0.942 8 K CA -0.772 55.528 56.287 0.021 0.000 0.806 8 K CB 1.733 34.247 32.500 0.023 0.000 1.227 8 K HN -0.215 nan 8.250 nan 0.000 0.430 9 E N 2.423 122.638 120.200 0.025 0.000 2.220 9 E HA 0.037 4.387 4.350 0.000 0.000 0.272 9 E C -0.729 175.895 176.600 0.039 0.000 1.099 9 E CA -0.473 55.943 56.400 0.027 0.000 0.907 9 E CB 0.601 30.315 29.700 0.023 0.000 1.022 9 E HN 0.319 nan 8.360 nan 0.000 0.428 10 L N 3.610 124.860 121.223 0.045 0.000 2.326 10 L HA 0.264 4.604 4.340 0.000 0.000 0.278 10 L C 0.056 176.968 176.870 0.070 0.000 1.092 10 L CA 0.616 55.498 54.840 0.070 0.000 0.810 10 L CB 1.607 43.709 42.059 0.073 0.000 1.153 10 L HN 0.422 nan 8.230 nan 0.000 0.439 11 T N 0.825 115.441 114.554 0.103 0.000 2.865 11 T HA 0.271 4.621 4.350 0.000 0.000 0.294 11 T C 0.197 174.994 174.700 0.162 0.000 1.119 11 T CA 0.021 62.178 62.100 0.094 0.000 1.007 11 T CB 1.224 70.136 68.868 0.074 0.000 1.225 11 T HN 0.740 nan 8.240 nan 0.000 0.515 12 D N 0.244 120.716 120.400 0.119 0.000 2.392 12 D HA -0.024 4.617 4.640 0.000 0.000 0.228 12 D C 1.135 177.620 176.300 0.307 0.000 1.003 12 D CA 0.605 54.705 54.000 0.167 0.000 0.917 12 D CB -0.017 40.816 40.800 0.054 0.000 0.890 12 D HN 0.542 nan 8.370 nan 0.000 0.532 13 R N -0.540 120.091 120.500 0.219 0.000 2.508 13 R HA 0.250 4.590 4.340 0.000 0.000 0.300 13 R C 0.356 176.711 176.300 0.091 0.000 0.970 13 R CA -0.044 56.145 56.100 0.147 0.000 1.102 13 R CB -0.334 30.016 30.300 0.083 0.000 1.246 13 R HN 0.160 nan 8.270 nan 0.000 0.539 14 N N 0.266 119.043 118.700 0.130 0.000 2.036 14 N HA -0.076 4.664 4.740 0.000 0.000 0.228 14 N C 1.170 176.712 175.510 0.053 0.000 1.368 14 N CA -0.603 52.472 53.050 0.043 0.000 0.846 14 N CB -0.578 37.937 38.487 0.048 0.000 1.145 14 N HN 0.366 nan 8.380 nan 0.000 0.502 15 W N 0.442 121.742 121.300 0.001 0.000 2.363 15 W HA 0.144 4.804 4.660 0.000 0.000 0.296 15 W C -0.756 175.764 176.519 0.001 0.000 1.212 15 W CA 0.496 57.842 57.345 0.001 0.000 1.260 15 W CB -0.848 28.612 29.460 0.001 0.000 1.131 15 W HN -0.113 nan 8.180 nan 0.000 0.530 16 D N 2.348 122.167 120.400 -0.968 0.000 2.453 16 D HA 0.248 4.888 4.640 0.000 0.000 0.223 16 D C -0.756 175.295 176.300 -0.415 0.000 1.183 16 D CA 0.498 53.946 54.000 -0.920 0.000 0.933 16 D CB 0.207 40.214 40.800 -1.321 0.000 1.038 16 D HN 0.264 nan 8.370 nan 0.000 0.513 17 E N 1.001 121.066 120.200 -0.225 0.000 2.392 17 E HA 0.201 4.551 4.350 0.000 0.000 0.279 17 E C -0.862 175.690 176.600 -0.080 0.000 0.964 17 E CA -0.775 55.545 56.400 -0.133 0.000 0.777 17 E CB 1.847 31.494 29.700 -0.090 0.000 1.249 17 E HN 0.158 nan 8.360 nan 0.000 0.449 18 E N 0.996 121.158 120.200 -0.064 0.000 2.259 18 E HA 0.134 4.484 4.350 0.000 0.000 0.281 18 E C -0.907 175.678 176.600 -0.026 0.000 1.027 18 E CA -0.084 56.292 56.400 -0.040 0.000 0.838 18 E CB 0.601 30.278 29.700 -0.038 0.000 1.066 18 E HN 0.288 nan 8.360 nan 0.000 0.401 19 D N 3.194 123.585 120.400 -0.014 0.000 2.690 19 D HA -0.044 4.596 4.640 0.000 0.000 0.236 19 D C 0.597 176.895 176.300 -0.004 0.000 1.218 19 D CA 0.202 54.199 54.000 -0.006 0.000 0.829 19 D CB -0.139 40.662 40.800 0.002 0.000 1.009 19 D HN 0.684 nan 8.370 nan 0.000 0.482 20 E N -1.069 119.127 120.200 -0.008 0.000 4.145 20 E HA -0.353 3.997 4.350 0.000 0.000 0.296 20 E C 0.080 176.678 176.600 -0.003 0.000 0.666 20 E CA 1.165 57.562 56.400 -0.006 0.000 1.214 20 E CB -1.334 28.364 29.700 -0.003 0.000 1.679 20 E HN 0.134 nan 8.360 nan 0.000 0.406 21 V N 1.329 121.242 119.914 -0.001 0.000 5.842 21 V HA -0.265 3.856 4.120 0.000 0.000 0.251 21 V C 0.445 176.540 176.094 0.003 0.000 0.667 21 V CA 1.962 64.262 62.300 0.001 0.000 0.844 21 V CB -1.667 30.155 31.823 -0.001 0.000 0.924 21 V HN 0.589 nan 8.190 nan 0.000 0.443 22 E N 2.842 123.045 120.200 0.005 0.000 2.404 22 E HA 0.253 4.603 4.350 0.000 0.000 0.261 22 E C 0.327 176.931 176.600 0.008 0.000 1.074 22 E CA -0.399 56.005 56.400 0.006 0.000 0.917 22 E CB 0.715 30.420 29.700 0.008 0.000 0.965 22 E HN 0.753 nan 8.360 nan 0.000 0.433 23 E N 3.633 123.837 120.200 0.008 0.000 2.204 23 E HA 0.102 4.452 4.350 0.000 0.000 0.276 23 E C 0.544 177.153 176.600 0.014 0.000 0.974 23 E CA -0.383 56.022 56.400 0.009 0.000 0.815 23 E CB 1.538 31.242 29.700 0.006 0.000 1.119 23 E HN 0.607 nan 8.360 nan 0.000 0.393 24 M N 2.074 121.685 119.600 0.017 0.000 2.080 24 M HA -0.110 4.370 4.480 0.000 0.000 0.260 24 M C 0.902 177.221 176.300 0.031 0.000 1.068 24 M CA 2.424 57.739 55.300 0.025 0.000 1.109 24 M CB -0.234 32.383 32.600 0.028 0.000 1.342 24 M HN 0.856 nan 8.290 nan 0.000 0.405 25 G N -0.333 108.481 108.800 0.023 0.000 2.598 25 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 25 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 25 G C -0.478 174.438 174.900 0.027 0.000 1.302 25 G CA -0.151 44.960 45.100 0.017 0.000 0.903 25 G HN 0.546 nan 8.290 nan 0.000 0.575 26 T N 0.642 115.200 114.554 0.008 0.000 2.900 26 T HA 0.606 4.956 4.350 0.000 0.000 0.295 26 T C 0.034 174.732 174.700 -0.002 0.000 1.044 26 T CA 0.226 62.318 62.100 -0.014 0.000 0.995 26 T CB 1.506 70.297 68.868 -0.128 0.000 1.072 26 T HN 1.224 nan 8.240 nan 0.000 0.473 27 F N 0.531 120.482 119.950 0.001 0.000 2.450 27 F HA 0.652 5.180 4.527 0.000 0.000 0.339 27 F C 0.393 176.193 175.800 0.001 0.000 1.146 27 F CA -0.844 57.157 58.000 0.001 0.000 1.267 27 F CB 0.122 39.122 39.000 0.001 0.000 1.178 27 F HN 0.334 nan 8.300 nan 0.000 0.585 28 S N 1.684 117.470 115.700 0.143 0.000 2.528 28 S HA 0.412 4.882 4.470 0.000 0.000 0.277 28 S C -0.208 174.467 174.600 0.125 0.000 1.297 28 S CA -0.821 57.403 58.200 0.039 0.000 1.052 28 S CB 1.144 64.380 63.200 0.061 0.000 0.917 28 S HN 0.546 nan 8.310 nan 0.000 0.492 29 V N 2.909 122.817 119.914 -0.010 0.000 2.607 29 V HA 0.484 4.604 4.120 0.000 0.000 0.289 29 V C 0.737 176.873 176.094 0.069 0.000 1.053 29 V CA -0.888 61.448 62.300 0.060 0.000 0.996 29 V CB 1.121 32.921 31.823 -0.039 0.000 0.995 29 V HN 1.014 nan 8.190 nan 0.000 0.476 30 A N 3.904 126.780 122.820 0.092 0.000 2.483 30 A HA 0.448 4.768 4.320 0.000 0.000 0.238 30 A C 0.863 178.468 177.584 0.035 0.000 1.070 30 A CA 0.280 52.352 52.037 0.059 0.000 0.770 30 A CB 0.030 19.064 19.000 0.057 0.000 1.008 30 A HN 1.182 nan 8.150 nan 0.000 0.497 31 S N 0.528 116.243 115.700 0.025 0.000 2.606 31 S HA 0.080 4.551 4.470 0.000 0.000 0.257 31 S C 1.034 175.643 174.600 0.015 0.000 1.327 31 S CA 0.449 58.658 58.200 0.015 0.000 0.984 31 S CB 0.637 63.844 63.200 0.012 0.000 0.941 31 S HN 0.841 nan 8.310 nan 0.000 0.576 32 E N 0.433 120.639 120.200 0.010 0.000 2.077 32 E HA -0.250 4.100 4.350 0.000 0.000 0.193 32 E C 1.917 178.523 176.600 0.009 0.000 0.989 32 E CA 1.423 57.828 56.400 0.009 0.000 0.800 32 E CB -0.290 29.413 29.700 0.006 0.000 0.746 32 E HN 0.891 nan 8.360 nan 0.000 0.452 33 E N 0.091 120.296 120.200 0.009 0.000 2.085 33 E HA -0.178 4.172 4.350 0.000 0.000 0.194 33 E C 2.083 178.689 176.600 0.010 0.000 0.994 33 E CA 1.470 57.875 56.400 0.008 0.000 0.801 33 E CB 0.117 29.822 29.700 0.007 0.000 0.743 33 E HN 0.165 nan 8.360 nan 0.000 0.453 34 V N 0.625 120.546 119.914 0.012 0.000 2.323 34 V HA -0.228 3.892 4.120 0.000 0.000 0.244 34 V C 2.414 178.517 176.094 0.015 0.000 1.041 34 V CA 1.730 64.038 62.300 0.014 0.000 1.025 34 V CB -0.388 31.447 31.823 0.019 0.000 0.656 34 V HN 0.337 nan 8.190 nan 0.000 0.451 35 M N 0.727 120.337 119.600 0.017 0.000 2.213 35 M HA -0.171 4.309 4.480 0.000 0.000 0.263 35 M C 2.133 178.440 176.300 0.013 0.000 1.062 35 M CA 1.697 57.007 55.300 0.017 0.000 1.105 35 M CB -0.735 31.877 32.600 0.020 0.000 1.385 35 M HN 0.486 nan 8.290 nan 0.000 0.417 36 K N -1.513 118.893 120.400 0.011 0.000 2.211 36 K HA -0.149 4.171 4.320 0.000 0.000 0.204 36 K C 0.989 177.593 176.600 0.008 0.000 1.047 36 K CA 1.617 57.910 56.287 0.008 0.000 0.935 36 K CB -0.429 32.076 32.500 0.007 0.000 0.728 36 K HN 0.340 nan 8.250 nan 0.000 0.452 37 N N 0.353 119.058 118.700 0.008 0.000 2.220 37 N HA 0.064 4.804 4.740 0.000 0.000 0.195 37 N C -0.322 175.192 175.510 0.007 0.000 1.123 37 N CA -0.020 53.034 53.050 0.007 0.000 0.874 37 N CB 0.535 39.026 38.487 0.006 0.000 0.995 37 N HN 0.145 nan 8.380 nan 0.000 0.498 38 R N 1.032 121.537 120.500 0.009 0.000 2.340 38 R HA 0.399 4.739 4.340 0.000 0.000 0.300 38 R C -0.212 176.092 176.300 0.008 0.000 1.069 38 R CA -0.204 55.901 56.100 0.009 0.000 0.984 38 R CB 0.953 31.261 30.300 0.012 0.000 1.003 38 R HN -0.009 nan 8.270 nan 0.000 0.459 39 A N 3.589 126.412 122.820 0.005 0.000 2.309 39 A HA 0.369 4.689 4.320 0.000 0.000 0.290 39 A C -0.373 177.214 177.584 0.005 0.000 1.206 39 A CA -0.418 51.622 52.037 0.004 0.000 0.850 39 A CB 0.716 19.718 19.000 0.003 0.000 1.118 39 A HN 0.459 nan 8.150 nan 0.000 0.523 40 V N 4.598 124.515 119.914 0.006 0.000 2.443 40 V HA 0.277 4.397 4.120 0.000 0.000 0.293 40 V C -0.053 176.044 176.094 0.005 0.000 1.021 40 V CA -0.666 61.637 62.300 0.006 0.000 0.848 40 V CB 1.576 33.406 31.823 0.011 0.000 0.998 40 V HN 0.937 nan 8.190 nan 0.000 0.424 41 K N 3.603 124.005 120.400 0.003 0.000 2.118 41 K HA 0.489 4.809 4.320 0.000 0.000 0.267 41 K C -0.123 176.478 176.600 0.003 0.000 0.991 41 K CA -0.807 55.482 56.287 0.002 0.000 0.916 41 K CB 1.849 34.349 32.500 0.000 0.000 1.041 41 K HN 0.733 nan 8.250 nan 0.000 0.455 42 K N 0.641 121.043 120.400 0.004 0.000 2.185 42 K HA 0.403 4.723 4.320 0.000 0.000 0.271 42 K C -0.661 175.941 176.600 0.003 0.000 1.013 42 K CA -0.563 55.727 56.287 0.005 0.000 0.943 42 K CB 1.320 33.823 32.500 0.005 0.000 0.998 42 K HN 0.556 nan 8.250 nan 0.000 0.468 43 A N 3.271 126.092 122.820 0.003 0.000 2.331 43 A HA 0.214 4.534 4.320 0.000 0.000 0.283 43 A C -0.357 177.228 177.584 0.001 0.000 1.142 43 A CA -0.696 51.342 52.037 0.001 0.000 0.812 43 A CB 0.466 19.466 19.000 -0.000 0.000 1.074 43 A HN 0.861 nan 8.150 nan 0.000 0.497 44 K N 1.415 121.816 120.400 0.001 0.000 2.237 44 K HA 0.268 4.588 4.320 0.000 0.000 0.270 44 K C -0.325 176.276 176.600 0.001 0.000 1.015 44 K CA -0.371 55.917 56.287 0.001 0.000 0.949 44 K CB 0.393 32.893 32.500 0.000 0.000 0.976 44 K HN 0.746 nan 8.250 nan 0.000 0.472 45 R N 2.642 123.143 120.500 0.002 0.000 2.828 45 R HA 0.479 4.819 4.340 0.000 0.000 0.264 45 R C -0.086 176.215 176.300 0.001 0.000 1.022 45 R CA -0.757 55.344 56.100 0.002 0.000 1.021 45 R CB 1.384 31.686 30.300 0.003 0.000 1.163 45 R HN 0.723 nan 8.270 nan 0.000 0.494 46 R N 0.000 120.501 120.500 0.001 0.000 2.786 46 R HA 0.000 4.340 4.340 0.000 0.000 0.208 46 R CA 0.000 56.101 56.100 0.001 0.000 0.921 46 R CB 0.000 30.300 30.300 0.001 0.000 0.687 46 R HN 0.000 nan 8.270 nan 0.000 0.535