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 3df3_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.130 176.117 0.022 0.000 1.063 3 I CA 0.000 61.320 61.300 0.034 0.000 1.566 3 I CB 0.000 38.045 38.000 0.076 0.000 1.214 4 K N 3.129 123.524 120.400 -0.007 0.000 2.130 4 K HA 0.932 5.252 4.320 -0.000 0.000 0.268 4 K C -1.250 175.326 176.600 -0.040 0.000 0.983 4 K CA -0.813 55.461 56.287 -0.022 0.000 0.893 4 K CB 2.416 34.893 32.500 -0.039 0.000 1.066 4 K HN 0.319 nan 8.250 nan 0.000 0.450 5 V N 2.691 122.599 119.914 -0.010 0.000 2.653 5 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 5 V C -1.180 174.929 176.094 0.024 0.000 1.097 5 V CA -0.701 61.603 62.300 0.006 0.000 0.908 5 V CB 1.802 33.681 31.823 0.093 0.000 1.024 5 V HN 0.914 nan 8.190 nan 0.000 0.435 6 R N 3.731 124.240 120.500 0.015 0.000 2.532 6 R HA 0.619 4.959 4.340 -0.000 0.000 0.297 6 R C -1.183 175.153 176.300 0.060 0.000 0.984 6 R CA -0.538 55.579 56.100 0.028 0.000 0.884 6 R CB 1.965 32.266 30.300 0.002 0.000 1.182 6 R HN 0.654 nan 8.270 nan 0.000 0.442 7 E N 2.524 122.777 120.200 0.089 0.000 2.207 7 E HA 0.168 4.518 4.350 -0.000 0.000 0.270 7 E C -1.095 175.517 176.600 0.019 0.000 0.927 7 E CA -0.956 55.541 56.400 0.161 0.000 0.799 7 E CB 2.091 32.018 29.700 0.378 0.000 1.172 7 E HN 0.555 nan 8.360 nan 0.000 0.404 8 N N 1.270 119.994 118.700 0.040 0.000 2.443 8 N HA 0.166 4.906 4.740 -0.000 0.000 0.295 8 N C -1.342 173.971 175.510 -0.327 0.000 1.076 8 N CA -0.118 52.882 53.050 -0.083 0.000 0.919 8 N CB 0.704 39.197 38.487 0.009 0.000 1.176 8 N HN 0.408 nan 8.380 nan 0.000 0.487 9 E N 1.215 121.196 120.200 -0.365 0.000 7.439 9 E HA -0.101 4.249 4.350 -0.000 0.000 0.300 9 E C -2.631 173.396 176.600 -0.956 0.000 0.813 9 E CA -0.108 56.004 56.400 -0.480 0.000 1.419 9 E CB -0.127 29.397 29.700 -0.293 0.000 0.921 9 E HN 0.478 nan 8.360 nan 0.000 0.266 10 P HA 0.026 nan 4.420 nan 0.000 0.267 10 P C -0.006 177.123 177.300 -0.286 0.000 1.328 10 P CA 0.235 63.086 63.100 -0.415 0.000 0.990 10 P CB -0.421 31.167 31.700 -0.185 0.000 1.168 11 F N -0.124 119.831 119.950 0.010 0.000 2.767 11 F HA 0.284 4.811 4.527 -0.000 0.000 0.323 11 F C 0.146 175.952 175.800 0.010 0.000 1.091 11 F CA -1.418 56.587 58.000 0.009 0.000 1.192 11 F CB -0.984 38.023 39.000 0.011 0.000 1.056 11 F HN 0.109 nan 8.300 nan 0.000 0.571 12 D N 1.946 122.578 120.400 0.386 0.000 3.133 12 D HA -0.149 4.491 4.640 -0.000 0.000 0.239 12 D C -0.685 175.746 176.300 0.218 0.000 1.136 12 D CA 0.460 54.602 54.000 0.238 0.000 0.898 12 D CB -0.985 39.890 40.800 0.124 0.000 0.959 12 D HN 0.334 nan 8.370 nan 0.000 0.415 13 V N 0.354 120.421 119.914 0.256 0.000 2.443 13 V HA 0.556 4.676 4.120 -0.000 0.000 0.293 13 V C 1.156 177.312 176.094 0.104 0.000 1.021 13 V CA 0.371 62.728 62.300 0.096 0.000 0.848 13 V CB 1.584 33.362 31.823 -0.075 0.000 0.998 13 V HN 0.454 nan 8.190 nan 0.000 0.424 14 A N 6.463 129.322 122.820 0.066 0.000 1.902 14 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 14 A C 1.425 179.056 177.584 0.078 0.000 1.181 14 A CA 1.391 53.468 52.037 0.067 0.000 0.623 14 A CB -0.373 18.651 19.000 0.040 0.000 0.818 14 A HN 1.312 nan 8.150 nan 0.000 0.443 15 L N -1.768 119.478 121.223 0.039 0.000 3.634 15 L HA -0.187 4.153 4.340 -0.000 0.000 0.423 15 L C 1.127 178.010 176.870 0.022 0.000 1.253 15 L CA 1.038 55.893 54.840 0.026 0.000 0.885 15 L CB -1.871 40.294 42.059 0.177 0.000 1.789 15 L HN 0.621 nan 8.230 nan 0.000 0.904 16 R N -0.110 120.387 120.500 -0.005 0.000 2.377 16 R HA -0.040 4.300 4.340 -0.000 0.000 0.207 16 R C 1.995 178.262 176.300 -0.055 0.000 1.075 16 R CA 0.692 56.793 56.100 0.003 0.000 1.035 16 R CB 0.049 30.348 30.300 -0.001 0.000 0.857 16 R HN 0.381 nan 8.270 nan 0.000 0.475 17 R N -0.477 119.912 120.500 -0.185 0.000 2.088 17 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 17 R C 1.791 177.945 176.300 -0.243 0.000 1.136 17 R CA 1.723 57.640 56.100 -0.305 0.000 0.926 17 R CB -1.018 28.942 30.300 -0.567 0.000 0.837 17 R HN 0.269 nan 8.270 nan 0.000 0.429 18 F N 1.629 121.579 119.950 -0.001 0.000 2.323 18 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 18 F C 2.258 178.059 175.800 0.001 0.000 1.060 18 F CA 1.171 59.171 58.000 0.001 0.000 1.398 18 F CB -0.454 38.548 39.000 0.003 0.000 1.075 18 F HN -0.005 nan 8.300 nan 0.000 0.540 19 K N 0.367 120.845 120.400 0.129 0.000 2.020 19 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 19 K C 1.977 178.601 176.600 0.039 0.000 1.038 19 K CA 0.940 57.275 56.287 0.080 0.000 0.947 19 K CB -0.197 32.339 32.500 0.059 0.000 0.744 19 K HN -0.113 nan 8.250 nan 0.000 0.442 20 R N 0.423 120.929 120.500 0.010 0.000 2.276 20 R HA 0.034 4.374 4.340 -0.000 0.000 0.203 20 R C 1.622 177.917 176.300 -0.007 0.000 1.017 20 R CA 0.876 56.974 56.100 -0.003 0.000 1.010 20 R CB -0.363 29.926 30.300 -0.017 0.000 0.900 20 R HN 0.253 nan 8.270 nan 0.000 0.469 21 S N -1.502 114.194 115.700 -0.007 0.000 2.653 21 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 21 S C 1.202 175.813 174.600 0.018 0.000 0.970 21 S CA 0.512 58.708 58.200 -0.006 0.000 0.947 21 S CB -0.705 62.489 63.200 -0.010 0.000 0.771 21 S HN 0.495 nan 8.310 nan 0.000 0.538 22 C N -2.441 116.871 119.300 0.021 0.000 3.322 22 C HA 0.331 4.791 4.460 -0.000 0.000 0.233 22 C C 1.106 176.105 174.990 0.015 0.000 2.488 22 C CA -0.128 58.903 59.018 0.022 0.000 1.184 22 C CB -0.391 27.369 27.740 0.034 0.000 1.410 22 C HN 0.280 nan 8.230 nan 0.000 0.670 23 E N 1.968 122.181 120.200 0.020 0.000 4.191 23 E HA 0.232 4.582 4.350 -0.000 0.000 0.576 23 E C 0.684 177.289 176.600 0.008 0.000 0.354 23 E CA 0.478 56.886 56.400 0.013 0.000 3.711 23 E CB -0.327 29.383 29.700 0.017 0.000 2.371 23 E HN 0.540 nan 8.360 nan 0.000 0.331 24 K N -1.082 119.323 120.400 0.008 0.000 1.941 24 K HA -0.251 4.069 4.320 -0.000 0.000 0.187 24 K C 0.674 177.272 176.600 -0.002 0.000 1.490 24 K CA 1.477 57.767 56.287 0.004 0.000 0.446 24 K CB -1.766 30.737 32.500 0.006 0.000 0.688 24 K HN 0.488 nan 8.250 nan 0.000 0.803 25 A N -0.501 122.317 122.820 -0.004 0.000 2.404 25 A HA 0.413 4.733 4.320 -0.000 0.000 0.258 25 A C 1.859 179.437 177.584 -0.010 0.000 1.644 25 A CA 2.318 54.350 52.037 -0.008 0.000 0.847 25 A CB -1.253 17.744 19.000 -0.005 0.000 1.473 25 A HN 1.773 nan 8.150 nan 0.000 0.602 26 G N -1.766 107.027 108.800 -0.011 0.000 4.011 26 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.348 26 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.348 26 G C 1.415 176.300 174.900 -0.025 0.000 1.310 26 G CA 2.635 47.728 45.100 -0.012 0.000 1.056 26 G HN 2.152 nan 8.290 nan 0.000 0.728 27 V N 0.389 120.291 119.914 -0.021 0.000 3.140 27 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 27 V C 2.267 178.338 176.094 -0.039 0.000 1.149 27 V CA 2.726 65.008 62.300 -0.030 0.000 1.162 27 V CB -0.401 31.410 31.823 -0.019 0.000 0.756 27 V HN 0.913 nan 8.190 nan 0.000 0.523 28 L N -0.110 121.093 121.223 -0.034 0.000 2.590 28 L HA 0.551 4.891 4.340 -0.000 0.000 0.181 28 L C 2.557 179.400 176.870 -0.045 0.000 1.134 28 L CA 1.099 55.917 54.840 -0.036 0.000 0.850 28 L CB -0.532 41.514 42.059 -0.022 0.000 1.172 28 L HN 0.089 nan 8.230 nan 0.000 0.498 29 A N 0.003 122.802 122.820 -0.034 0.000 1.986 29 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 29 A C 2.168 179.717 177.584 -0.058 0.000 1.171 29 A CA 2.200 54.218 52.037 -0.033 0.000 0.640 29 A CB -0.844 18.147 19.000 -0.016 0.000 0.811 29 A HN 0.703 nan 8.150 nan 0.000 0.451 30 E N -0.156 119.996 120.200 -0.079 0.000 2.072 30 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 30 E C 1.359 177.825 176.600 -0.224 0.000 0.985 30 E CA 1.615 57.924 56.400 -0.151 0.000 0.801 30 E CB -0.045 29.574 29.700 -0.136 0.000 0.750 30 E HN 0.384 nan 8.360 nan 0.000 0.452 31 V N 1.533 121.353 119.914 -0.156 0.000 3.608 31 V HA 0.032 4.152 4.120 -0.000 0.000 0.269 31 V C 2.292 178.321 176.094 -0.108 0.000 1.245 31 V CA 0.311 62.520 62.300 -0.151 0.000 1.138 31 V CB -0.244 31.515 31.823 -0.108 0.000 0.841 31 V HN 0.190 nan 8.190 nan 0.000 0.451 32 R N 1.223 121.672 120.500 -0.085 0.000 2.117 32 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 32 R C 1.349 177.619 176.300 -0.050 0.000 1.143 32 R CA 1.401 57.469 56.100 -0.053 0.000 0.968 32 R CB 0.044 30.321 30.300 -0.037 0.000 0.863 32 R HN 0.428 nan 8.270 nan 0.000 0.444 33 R N 0.250 120.709 120.500 -0.070 0.000 2.919 33 R HA 0.171 4.511 4.340 -0.000 0.000 0.260 33 R C -0.721 175.531 176.300 -0.081 0.000 1.067 33 R CA -0.859 55.213 56.100 -0.048 0.000 1.003 33 R CB 1.163 31.453 30.300 -0.018 0.000 1.192 33 R HN 0.041 nan 8.270 nan 0.000 0.488 34 R N 1.215 121.700 120.500 -0.024 0.000 2.545 34 R HA -0.112 4.228 4.340 -0.000 0.000 0.269 34 R C -0.072 176.130 176.300 -0.164 0.000 0.970 34 R CA 0.556 56.655 56.100 -0.002 0.000 1.096 34 R CB -0.016 30.356 30.300 0.120 0.000 0.889 34 R HN 0.424 nan 8.270 nan 0.000 0.422 35 E N 1.477 121.497 120.200 -0.301 0.000 3.271 35 E HA -0.084 4.266 4.350 -0.000 0.000 0.332 35 E C 0.696 176.851 176.600 -0.741 0.000 1.505 35 E CA 0.532 56.510 56.400 -0.704 0.000 1.676 35 E CB -0.032 29.116 29.700 -0.921 0.000 1.053 35 E HN 0.685 nan 8.360 nan 0.000 0.687 36 F N -2.126 117.353 119.950 -0.786 0.000 2.537 36 F HA -0.013 4.514 4.527 -0.000 0.000 0.277 36 F C 0.849 176.458 175.800 -0.320 0.000 1.013 36 F CA -0.179 57.570 58.000 -0.418 0.000 1.332 36 F CB 0.317 39.198 39.000 -0.199 0.000 1.108 36 F HN 0.412 nan 8.300 nan 0.000 0.679 37 Y N -0.559 119.862 120.300 0.202 0.000 2.769 37 Y HA -0.503 4.047 4.550 -0.000 0.000 0.487 37 Y C 1.811 177.763 175.900 0.087 0.000 1.131 37 Y CA 1.633 59.798 58.100 0.108 0.000 2.888 37 Y CB -1.345 37.162 38.460 0.078 0.000 0.920 37 Y HN 0.226 nan 8.280 nan 0.000 0.553 38 E N 0.397 120.736 120.200 0.231 0.000 2.256 38 E HA 0.110 4.460 4.350 -0.000 0.000 0.198 38 E C 1.521 178.135 176.600 0.024 0.000 0.908 38 E CA 1.054 57.520 56.400 0.110 0.000 0.915 38 E CB -0.083 29.672 29.700 0.093 0.000 0.890 38 E HN 0.259 nan 8.360 nan 0.000 0.484 39 K N 1.867 122.240 120.400 -0.046 0.000 2.173 39 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 39 K C -1.027 175.451 176.600 -0.204 0.000 1.046 39 K CA 1.943 58.066 56.287 -0.274 0.000 0.929 39 K CB -1.187 30.818 32.500 -0.825 0.000 0.720 39 K HN 0.369 nan 8.250 nan 0.000 0.453 40 P HA -0.123 nan 4.420 nan 0.000 0.213 40 P C 0.882 178.189 177.300 0.012 0.000 1.170 40 P CA 1.689 64.817 63.100 0.048 0.000 0.889 40 P CB -0.239 31.537 31.700 0.127 0.000 0.782 41 T N -3.161 111.406 114.554 0.020 0.000 3.139 41 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 41 T C 1.304 176.000 174.700 -0.006 0.000 1.164 41 T CA 1.678 63.785 62.100 0.013 0.000 1.075 41 T CB -1.164 67.718 68.868 0.023 0.000 0.904 41 T HN 0.365 nan 8.240 nan 0.000 0.540 42 T N -1.065 113.473 114.554 -0.028 0.000 3.422 42 T HA 0.242 4.592 4.350 -0.000 0.000 0.179 42 T C 1.423 176.084 174.700 -0.065 0.000 0.946 42 T CA 0.280 62.356 62.100 -0.040 0.000 1.025 42 T CB -0.181 68.662 68.868 -0.043 0.000 1.298 42 T HN 0.119 nan 8.240 nan 0.000 0.312 43 E N 1.638 121.771 120.200 -0.111 0.000 2.108 43 E HA -0.243 4.107 4.350 -0.000 0.000 0.203 43 E C 2.232 178.765 176.600 -0.110 0.000 1.022 43 E CA 1.793 58.106 56.400 -0.144 0.000 0.823 43 E CB -0.253 29.284 29.700 -0.272 0.000 0.744 43 E HN 0.341 nan 8.360 nan 0.000 0.456 44 R N 0.202 120.643 120.500 -0.099 0.000 2.115 44 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 44 R C 1.703 177.992 176.300 -0.017 0.000 1.111 44 R CA 1.319 57.399 56.100 -0.034 0.000 0.976 44 R CB -0.097 30.213 30.300 0.017 0.000 0.870 44 R HN 0.134 nan 8.270 nan 0.000 0.445 45 K N 0.257 120.645 120.400 -0.021 0.000 2.476 45 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 45 K C 0.739 177.329 176.600 -0.017 0.000 1.025 45 K CA 0.173 56.452 56.287 -0.012 0.000 1.138 45 K CB 0.345 32.840 32.500 -0.008 0.000 0.860 45 K HN 0.091 nan 8.250 nan 0.000 0.515 46 R N -0.642 119.843 120.500 -0.025 0.000 2.397 46 R HA 0.183 4.523 4.340 -0.000 0.000 0.241 46 R C 1.705 177.994 176.300 -0.019 0.000 0.914 46 R CA 0.093 56.178 56.100 -0.024 0.000 1.071 46 R CB 0.444 30.723 30.300 -0.035 0.000 1.116 46 R HN 0.053 nan 8.270 nan 0.000 0.524 47 A N 2.396 125.207 122.820 -0.015 0.000 1.969 47 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 47 A C 2.051 179.631 177.584 -0.006 0.000 1.169 47 A CA 1.471 53.503 52.037 -0.009 0.000 0.635 47 A CB -0.194 18.804 19.000 -0.003 0.000 0.810 47 A HN 0.325 nan 8.150 nan 0.000 0.445 48 K N -0.130 120.267 120.400 -0.006 0.000 2.211 48 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 48 K C 1.743 178.339 176.600 -0.006 0.000 1.050 48 K CA 1.288 57.572 56.287 -0.004 0.000 0.945 48 K CB -0.484 32.014 32.500 -0.003 0.000 0.732 48 K HN 0.203 nan 8.250 nan 0.000 0.451 49 A N 0.669 123.484 122.820 -0.008 0.000 2.186 49 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 49 A C 2.168 179.747 177.584 -0.008 0.000 1.159 49 A CA 1.776 53.808 52.037 -0.008 0.000 0.680 49 A CB -0.482 18.512 19.000 -0.011 0.000 0.787 49 A HN 0.496 nan 8.150 nan 0.000 0.467 50 S N -2.100 113.595 115.700 -0.007 0.000 2.564 50 S HA 0.367 4.837 4.470 -0.000 0.000 0.231 50 S C 1.981 176.579 174.600 -0.004 0.000 1.067 50 S CA 0.910 59.107 58.200 -0.006 0.000 0.908 50 S CB -0.236 62.960 63.200 -0.007 0.000 0.809 50 S HN 0.694 nan 8.310 nan 0.000 0.491 51 A N 1.058 123.876 122.820 -0.004 0.000 1.930 51 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 51 A C 2.168 179.750 177.584 -0.002 0.000 1.175 51 A CA 1.456 53.491 52.037 -0.002 0.000 0.627 51 A CB -1.135 17.864 19.000 -0.002 0.000 0.815 51 A HN 0.538 nan 8.150 nan 0.000 0.443 52 V N -1.384 118.528 119.914 -0.003 0.000 2.688 52 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 52 V C 0.748 176.841 176.094 -0.003 0.000 1.084 52 V CA 2.033 64.331 62.300 -0.003 0.000 1.103 52 V CB -0.445 31.376 31.823 -0.003 0.000 0.688 52 V HN 0.520 nan 8.190 nan 0.000 0.480 53 K N 0.000 120.398 120.400 -0.003 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 53 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543