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 2a45_1_L DATA FIRST_RESID 2 DATA SEQUENCE VATRDNCCIL DERFGSYCPT TCGIADFLST YQTKVDKDLQ SLED 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.068 176.094 -0.043 0.000 1.182 2 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 2 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 3 A N -0.642 122.139 122.820 -0.065 0.000 2.486 3 A HA 0.908 5.223 4.320 -0.008 0.000 0.277 3 A C 0.359 177.896 177.584 -0.078 0.000 1.282 3 A CA 0.712 52.693 52.037 -0.093 0.000 0.784 3 A CB 1.414 20.310 19.000 -0.173 0.000 1.350 3 A HN 1.789 nan 8.150 nan 0.000 0.454 4 T N -4.326 110.177 114.554 -0.085 0.000 3.647 4 T HA 0.222 4.568 4.350 -0.008 0.000 0.301 4 T C 0.699 175.362 174.700 -0.062 0.000 0.876 4 T CA 0.881 62.945 62.100 -0.060 0.000 1.051 4 T CB -0.057 68.788 68.868 -0.037 0.000 1.154 4 T HN 1.583 nan 8.240 nan 0.000 0.547 5 R N 1.375 121.836 120.500 -0.065 0.000 2.797 5 R HA 0.115 4.450 4.340 -0.008 0.000 0.029 5 R C -0.302 175.968 176.300 -0.050 0.000 0.819 5 R CA 1.409 57.475 56.100 -0.056 0.000 3.212 5 R CB -1.031 29.248 30.300 -0.036 0.000 0.921 5 R HN 0.163 nan 8.270 nan 0.000 0.547 6 D N 1.294 121.671 120.400 -0.038 0.000 2.354 6 D HA -0.055 4.580 4.640 -0.008 0.000 0.216 6 D C 0.749 177.029 176.300 -0.034 0.000 0.970 6 D CA 1.600 55.582 54.000 -0.030 0.000 0.905 6 D CB -0.121 40.666 40.800 -0.023 0.000 0.903 6 D HN 0.633 nan 8.370 nan 0.000 0.508 7 N N -0.641 118.031 118.700 -0.046 0.000 2.305 7 N HA 0.005 4.740 4.740 -0.008 0.000 0.179 7 N C 0.498 175.974 175.510 -0.057 0.000 1.019 7 N CA 0.189 53.209 53.050 -0.049 0.000 0.869 7 N CB -0.104 38.348 38.487 -0.058 0.000 1.000 7 N HN 0.177 nan 8.380 nan 0.000 0.431 8 C N -0.748 118.505 119.300 -0.079 0.000 2.564 8 C HA 0.649 5.104 4.460 -0.008 0.000 0.381 8 C C 1.263 176.215 174.990 -0.063 0.000 1.297 8 C CA -0.724 58.244 59.018 -0.084 0.000 1.846 8 C CB 1.023 28.676 27.740 -0.146 0.000 2.198 8 C HN 0.687 nan 8.230 nan 0.000 0.507 9 C N 0.431 119.699 119.300 -0.053 0.000 3.525 9 C HA 0.507 4.962 4.460 -0.008 0.000 0.289 9 C C 0.902 175.873 174.990 -0.033 0.000 1.496 9 C CA 0.266 59.263 59.018 -0.036 0.000 1.804 9 C CB -2.151 25.574 27.740 -0.024 0.000 2.708 9 C HN 0.857 nan 8.230 nan 0.000 0.642 10 I N -2.143 118.400 120.570 -0.045 0.000 3.990 10 I HA 0.475 4.640 4.170 -0.008 0.000 0.275 10 I C 0.255 176.354 176.117 -0.031 0.000 1.157 10 I CA -0.165 61.117 61.300 -0.029 0.000 1.338 10 I CB -0.748 37.242 38.000 -0.016 0.000 1.588 10 I HN 0.046 nan 8.210 nan 0.000 0.441 11 L N 3.047 124.215 121.223 -0.092 0.000 4.673 11 L HA -0.135 4.200 4.340 -0.008 0.000 0.582 11 L C -0.977 175.924 176.870 0.052 0.000 1.028 11 L CA 1.426 56.181 54.840 -0.141 0.000 0.457 11 L CB -0.458 41.456 42.059 -0.241 0.000 0.356 11 L HN 0.760 nan 8.230 nan 0.000 1.168 12 D N 3.604 124.148 120.400 0.240 0.000 2.616 12 D HA 0.207 4.842 4.640 -0.008 0.000 0.238 12 D C 0.618 177.175 176.300 0.427 0.000 1.354 12 D CA -0.265 53.917 54.000 0.304 0.000 0.970 12 D CB 0.996 41.992 40.800 0.327 0.000 1.369 12 D HN 0.690 nan 8.370 nan 0.000 0.585 13 E N 2.157 122.518 120.200 0.269 0.000 2.160 13 E HA -0.162 4.183 4.350 -0.008 0.000 0.195 13 E C 1.379 178.089 176.600 0.182 0.000 0.991 13 E CA 0.583 57.112 56.400 0.214 0.000 0.810 13 E CB 0.293 30.064 29.700 0.118 0.000 0.742 13 E HN 0.454 nan 8.360 nan 0.000 0.466 14 R N 0.049 120.646 120.500 0.163 0.000 2.211 14 R HA -0.125 4.210 4.340 -0.008 0.000 0.240 14 R C 1.169 177.339 176.300 -0.216 0.000 1.144 14 R CA 0.958 57.032 56.100 -0.043 0.000 0.992 14 R CB -0.185 30.039 30.300 -0.127 0.000 0.869 14 R HN 0.178 nan 8.270 nan 0.000 0.462 15 F N -0.080 119.882 119.950 0.021 0.000 2.639 15 F HA 0.294 4.813 4.527 -0.013 0.000 0.300 15 F C 1.418 177.178 175.800 -0.066 0.000 1.109 15 F CA 0.218 58.194 58.000 -0.040 0.000 1.335 15 F CB 0.176 39.122 39.000 -0.090 0.000 1.014 15 F HN 0.079 nan 8.300 nan 0.000 0.537 16 G N 0.484 109.359 108.800 0.124 0.000 2.804 16 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.230 16 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.230 16 G C 0.136 175.113 174.900 0.129 0.000 1.386 16 G CA -0.389 44.764 45.100 0.089 0.000 0.875 16 G HN 0.527 nan 8.290 nan 0.000 0.557 17 S N -0.920 114.847 115.700 0.112 0.000 2.559 17 S HA 0.372 4.837 4.470 -0.008 0.000 0.282 17 S C 0.107 174.789 174.600 0.136 0.000 1.336 17 S CA 0.517 58.816 58.200 0.164 0.000 1.037 17 S CB 0.114 63.368 63.200 0.090 0.000 0.853 17 S HN 0.856 nan 8.310 nan 0.000 0.523 18 Y N 1.257 121.566 120.300 0.014 0.000 2.453 18 Y HA 0.651 5.196 4.550 -0.008 0.000 0.326 18 Y C 0.755 176.650 175.900 -0.007 0.000 1.186 18 Y CA -0.834 57.269 58.100 0.004 0.000 1.200 18 Y CB 1.516 39.974 38.460 -0.002 0.000 1.247 18 Y HN 0.841 nan 8.280 nan 0.000 0.482 19 C N 0.980 120.343 119.300 0.104 0.000 3.318 19 C HA 0.512 4.967 4.460 -0.008 0.000 0.322 19 C C -1.737 173.274 174.990 0.035 0.000 1.398 19 C CA -1.278 57.766 59.018 0.045 0.000 1.339 19 C CB 1.142 28.881 27.740 -0.000 0.000 1.668 19 C HN 0.730 nan 8.230 nan 0.000 0.462 20 P HA 0.303 nan 4.420 nan 0.000 0.287 20 P C -0.625 176.674 177.300 -0.002 0.000 1.282 20 P CA 0.132 63.231 63.100 -0.002 0.000 0.804 20 P CB 0.119 31.799 31.700 -0.035 0.000 1.323 21 T N -5.452 109.100 114.554 -0.003 0.000 2.916 21 T HA 0.336 4.681 4.350 -0.008 0.000 0.298 21 T C 0.848 175.547 174.700 -0.002 0.000 1.031 21 T CA -0.231 61.867 62.100 -0.003 0.000 0.993 21 T CB 1.004 69.875 68.868 0.005 0.000 1.045 21 T HN 0.416 nan 8.240 nan 0.000 0.454 22 T N -0.307 114.244 114.554 -0.005 0.000 2.802 22 T HA -0.196 4.149 4.350 -0.008 0.000 0.269 22 T C 2.026 176.734 174.700 0.013 0.000 1.062 22 T CA 1.412 63.513 62.100 0.000 0.000 1.133 22 T CB -1.195 67.673 68.868 -0.001 0.000 0.852 22 T HN 0.760 nan 8.240 nan 0.000 0.485 23 C N 1.816 121.124 119.300 0.014 0.000 2.413 23 C HA 0.072 4.527 4.460 -0.008 0.000 0.278 23 C C 3.307 178.319 174.990 0.036 0.000 1.224 23 C CA 0.646 59.678 59.018 0.023 0.000 1.732 23 C CB -1.657 26.094 27.740 0.019 0.000 2.050 23 C HN 0.748 nan 8.230 nan 0.000 0.463 24 G N 0.365 109.185 108.800 0.034 0.000 2.505 24 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.220 24 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.220 24 G C 1.418 176.364 174.900 0.076 0.000 1.145 24 G CA 0.962 46.092 45.100 0.050 0.000 0.761 24 G HN 0.437 nan 8.290 nan 0.000 0.571 25 I N 1.497 122.094 120.570 0.046 0.000 2.193 25 I HA -0.072 4.094 4.170 -0.008 0.000 0.240 25 I C 3.338 179.517 176.117 0.105 0.000 1.084 25 I CA 1.161 62.496 61.300 0.059 0.000 1.365 25 I CB -1.304 36.697 38.000 0.002 0.000 1.064 25 I HN 0.278 nan 8.210 nan 0.000 0.410 26 A N 1.068 123.927 122.820 0.065 0.000 1.896 26 A HA -0.307 4.008 4.320 -0.008 0.000 0.220 26 A C 1.978 179.611 177.584 0.083 0.000 1.206 26 A CA 2.560 54.633 52.037 0.060 0.000 0.647 26 A CB -0.948 18.076 19.000 0.040 0.000 0.828 26 A HN 0.411 nan 8.150 nan 0.000 0.455 27 D N -1.523 118.931 120.400 0.089 0.000 2.123 27 D HA -0.148 4.487 4.640 -0.008 0.000 0.196 27 D C 1.603 177.975 176.300 0.120 0.000 0.992 27 D CA 1.320 55.373 54.000 0.088 0.000 0.833 27 D CB -0.450 40.400 40.800 0.084 0.000 0.954 27 D HN 0.526 nan 8.370 nan 0.000 0.455 28 F N 0.553 120.515 119.950 0.019 0.000 2.293 28 F HA -0.094 4.432 4.527 -0.001 0.000 0.300 28 F C 1.904 177.729 175.800 0.041 0.000 1.086 28 F CA 0.373 58.392 58.000 0.032 0.000 1.375 28 F CB 0.084 39.082 39.000 -0.004 0.000 1.045 28 F HN -0.092 nan 8.300 nan 0.000 0.516 29 L N -0.283 121.049 121.223 0.181 0.000 1.971 29 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 29 L C 2.465 179.386 176.870 0.085 0.000 1.083 29 L CA 2.157 57.063 54.840 0.109 0.000 0.753 29 L CB -1.462 40.642 42.059 0.075 0.000 0.893 29 L HN 0.010 nan 8.230 nan 0.000 0.436 30 S N -0.297 115.439 115.700 0.060 0.000 2.378 30 S HA -0.289 4.176 4.470 -0.008 0.000 0.229 30 S C 1.776 176.389 174.600 0.022 0.000 1.052 30 S CA 2.346 60.569 58.200 0.039 0.000 1.084 30 S CB -1.116 62.101 63.200 0.027 0.000 0.950 30 S HN 0.842 nan 8.310 nan 0.000 0.440 31 T N 0.308 114.859 114.554 -0.006 0.000 2.520 31 T HA -0.250 4.095 4.350 -0.008 0.000 0.258 31 T C 1.500 176.173 174.700 -0.045 0.000 1.125 31 T CA 1.579 63.648 62.100 -0.052 0.000 1.206 31 T CB -1.372 67.427 68.868 -0.114 0.000 0.864 31 T HN 0.383 nan 8.240 nan 0.000 0.400 32 Y N 2.338 122.463 120.300 -0.292 0.000 2.064 32 Y HA -0.389 4.159 4.550 -0.003 0.000 0.262 32 Y C 3.076 178.904 175.900 -0.120 0.000 1.243 32 Y CA 2.799 60.733 58.100 -0.278 0.000 1.096 32 Y CB -0.491 37.773 38.460 -0.326 0.000 0.915 32 Y HN 0.361 nan 8.280 nan 0.000 0.505 33 Q N -0.255 119.685 119.800 0.232 0.000 2.096 33 Q HA -0.239 4.096 4.340 -0.008 0.000 0.208 33 Q C 2.012 178.033 176.000 0.034 0.000 0.993 33 Q CA 2.837 58.729 55.803 0.149 0.000 0.862 33 Q CB -0.635 28.170 28.738 0.112 0.000 0.915 33 Q HN 0.602 nan 8.270 nan 0.000 0.416 34 T N 1.158 115.713 114.554 0.001 0.000 2.708 34 T HA -0.165 4.180 4.350 -0.008 0.000 0.266 34 T C 2.214 176.882 174.700 -0.053 0.000 1.037 34 T CA 2.810 64.896 62.100 -0.022 0.000 1.146 34 T CB -0.544 68.310 68.868 -0.025 0.000 0.865 34 T HN 0.603 nan 8.240 nan 0.000 0.435 35 K N 1.438 121.782 120.400 -0.093 0.000 2.107 35 K HA -0.189 4.126 4.320 -0.008 0.000 0.211 35 K C 2.428 178.950 176.600 -0.129 0.000 1.049 35 K CA 2.053 58.260 56.287 -0.132 0.000 0.927 35 K CB -1.784 30.587 32.500 -0.215 0.000 0.714 35 K HN 0.373 nan 8.250 nan 0.000 0.452 36 V N 1.852 121.683 119.914 -0.138 0.000 2.214 36 V HA -0.322 3.793 4.120 -0.008 0.000 0.244 36 V C 2.514 178.574 176.094 -0.055 0.000 1.045 36 V CA 2.378 64.617 62.300 -0.102 0.000 0.993 36 V CB -0.877 30.916 31.823 -0.050 0.000 0.633 36 V HN 0.801 nan 8.190 nan 0.000 0.449 37 D N 0.479 120.861 120.400 -0.031 0.000 2.154 37 D HA -0.324 4.311 4.640 -0.008 0.000 0.190 37 D C 2.050 178.334 176.300 -0.026 0.000 1.003 37 D CA 2.445 56.434 54.000 -0.019 0.000 0.849 37 D CB -0.354 40.440 40.800 -0.010 0.000 0.942 37 D HN 0.457 nan 8.370 nan 0.000 0.446 38 K N 0.106 120.485 120.400 -0.035 0.000 2.049 38 K HA -0.274 4.041 4.320 -0.008 0.000 0.219 38 K C 1.781 178.361 176.600 -0.033 0.000 1.056 38 K CA 2.564 58.831 56.287 -0.035 0.000 0.946 38 K CB -0.318 32.156 32.500 -0.045 0.000 0.723 38 K HN 0.262 nan 8.250 nan 0.000 0.453 39 D N 0.494 120.869 120.400 -0.042 0.000 2.117 39 D HA -0.170 4.465 4.640 -0.008 0.000 0.197 39 D C 2.101 178.385 176.300 -0.027 0.000 0.987 39 D CA 1.223 55.201 54.000 -0.037 0.000 0.829 39 D CB -0.305 40.466 40.800 -0.048 0.000 0.961 39 D HN 0.275 nan 8.370 nan 0.000 0.460 40 L N 0.590 121.798 121.223 -0.025 0.000 1.899 40 L HA -0.245 4.090 4.340 -0.008 0.000 0.223 40 L C 2.574 179.436 176.870 -0.013 0.000 1.088 40 L CA 1.241 56.072 54.840 -0.015 0.000 0.788 40 L CB -0.690 41.362 42.059 -0.011 0.000 0.889 40 L HN -0.030 nan 8.230 nan 0.000 0.431 41 Q N -0.142 119.651 119.800 -0.012 0.000 2.160 41 Q HA -0.390 3.945 4.340 -0.008 0.000 0.219 41 Q C 2.314 178.307 176.000 -0.010 0.000 1.051 41 Q CA 2.760 58.557 55.803 -0.010 0.000 0.929 41 Q CB -1.015 27.716 28.738 -0.012 0.000 1.059 41 Q HN 0.610 nan 8.270 nan 0.000 0.428 42 S N -0.344 115.348 115.700 -0.013 0.000 2.354 42 S HA -0.178 4.287 4.470 -0.008 0.000 0.219 42 S C 2.083 176.677 174.600 -0.011 0.000 1.035 42 S CA 1.630 59.822 58.200 -0.013 0.000 1.037 42 S CB -0.582 62.609 63.200 -0.016 0.000 0.956 42 S HN 0.399 nan 8.310 nan 0.000 0.428 43 L N 1.591 122.806 121.223 -0.012 0.000 2.021 43 L HA -0.194 4.141 4.340 -0.008 0.000 0.215 43 L C 2.467 179.333 176.870 -0.007 0.000 1.074 43 L CA 2.458 57.292 54.840 -0.010 0.000 0.760 43 L CB -0.694 41.358 42.059 -0.011 0.000 0.889 43 L HN 0.430 nan 8.230 nan 0.000 0.433 44 E N -0.124 120.072 120.200 -0.007 0.000 2.208 44 E HA -0.216 4.130 4.350 -0.008 0.000 0.202 44 E C 0.508 177.106 176.600 -0.004 0.000 1.014 44 E CA 1.377 57.774 56.400 -0.005 0.000 0.819 44 E CB -0.220 29.478 29.700 -0.004 0.000 0.735 44 E HN 0.610 nan 8.360 nan 0.000 0.469 45 D N 0.000 120.397 120.400 -0.005 0.000 0.000 45 D HA 0.000 4.635 4.640 -0.008 0.000 0.000 45 D CA 0.000 53.997 54.000 -0.005 0.000 0.000 45 D CB 0.000 40.797 40.800 -0.005 0.000 0.000 45 D HN 0.000 nan 8.370 nan 0.000 0.000