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 2do6_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNVD AKIAKLMGEG YAFEEVKRAL EIAQNNVEVA RSILREFSGP DATA SEQUENCE SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -1.410 114.293 115.700 0.004 0.000 2.383 2 S HA 0.014 4.486 4.470 0.003 0.000 0.227 2 S C 0.107 174.709 174.600 0.003 0.000 1.026 2 S CA 1.301 59.504 58.200 0.004 0.000 0.981 2 S CB 0.563 63.766 63.200 0.004 0.000 0.818 2 S HN -0.083 8.230 8.310 0.005 0.000 0.472 3 S N -0.178 115.524 115.700 0.003 0.000 2.536 3 S HA 0.134 4.606 4.470 0.002 0.000 0.271 3 S C -0.910 173.691 174.600 0.002 0.000 1.134 3 S CA -0.143 58.059 58.200 0.003 0.000 0.897 3 S CB 1.611 64.813 63.200 0.003 0.000 1.094 3 S HN -0.622 7.690 8.310 0.004 0.000 0.473 4 G N 1.280 110.081 108.800 0.002 0.000 3.651 4 G HA2 0.076 4.037 3.960 0.001 0.000 0.267 4 G HA3 0.076 4.037 3.960 0.001 0.000 0.267 4 G C -0.068 174.832 174.900 0.000 0.000 1.009 4 G CA -0.114 44.986 45.100 0.001 0.000 0.866 4 G HN 0.263 8.554 8.290 0.001 0.000 0.488 5 S N 2.155 117.855 115.700 0.000 0.000 2.700 5 S HA 0.047 4.517 4.470 -0.001 0.000 0.321 5 S C 0.170 174.770 174.600 -0.000 0.000 1.161 5 S CA 0.339 58.539 58.200 -0.000 0.000 1.078 5 S CB -0.691 62.509 63.200 0.000 0.000 1.302 5 S HN -0.324 7.986 8.310 0.001 0.000 0.540 6 S N 4.217 119.916 115.700 -0.001 0.000 4.137 6 S HA -0.433 4.035 4.470 -0.003 0.000 0.541 6 S C 0.052 174.652 174.600 -0.000 0.000 1.855 6 S CA 2.075 60.274 58.200 -0.002 0.000 4.197 6 S CB -0.030 63.169 63.200 -0.002 0.000 0.627 6 S HN -0.116 8.193 8.310 -0.002 0.000 0.490 7 G N -1.742 107.058 108.800 0.001 0.000 2.466 7 G HA2 -0.234 3.728 3.960 0.003 0.000 0.316 7 G HA3 -0.234 3.728 3.960 0.003 0.000 0.316 7 G C -1.480 173.423 174.900 0.004 0.000 1.270 7 G CA -0.758 44.343 45.100 0.003 0.000 0.982 7 G HN -0.165 8.125 8.290 0.001 0.000 0.506 8 N N -0.214 118.489 118.700 0.006 0.000 2.395 8 N HA -0.077 4.669 4.740 0.009 0.000 0.246 8 N C 0.020 175.535 175.510 0.008 0.000 1.246 8 N CA -0.132 52.923 53.050 0.009 0.000 0.879 8 N CB 0.429 38.923 38.487 0.012 0.000 1.098 8 N HN -0.072 8.312 8.380 0.006 0.000 0.444 9 V N 2.835 122.755 119.914 0.010 0.000 2.922 9 V HA -0.131 3.989 4.120 -0.001 0.000 0.242 9 V C 1.362 177.466 176.094 0.016 0.000 1.094 9 V CA 3.119 65.422 62.300 0.006 0.000 1.106 9 V CB -0.011 31.813 31.823 0.002 0.000 0.799 9 V HN 0.275 8.473 8.190 0.014 0.000 0.474 10 D N 1.809 122.228 120.400 0.031 0.000 2.123 10 D HA -0.214 4.468 4.640 0.070 0.000 0.196 10 D C 2.070 178.396 176.300 0.043 0.000 0.992 10 D CA 3.806 57.836 54.000 0.050 0.000 0.833 10 D CB -0.777 40.054 40.800 0.052 0.000 0.954 10 D HN 0.214 8.601 8.370 0.029 0.000 0.455 11 A N -2.383 120.455 122.820 0.030 0.000 2.070 11 A HA -0.146 4.192 4.320 0.030 0.000 0.220 11 A C 1.051 178.650 177.584 0.024 0.000 1.159 11 A CA 2.357 54.409 52.037 0.026 0.000 0.656 11 A CB -0.763 18.248 19.000 0.019 0.000 0.800 11 A HN 0.322 8.488 8.150 0.026 0.000 0.453 12 K N -2.617 117.794 120.400 0.018 0.000 2.099 12 K HA -0.083 4.245 4.320 0.014 0.000 0.203 12 K C 1.884 178.492 176.600 0.013 0.000 1.047 12 K CA 2.206 58.499 56.287 0.011 0.000 0.963 12 K CB 0.666 33.164 32.500 -0.003 0.000 0.759 12 K HN -0.524 7.548 8.250 0.017 0.189 0.451 13 I N 0.592 121.170 120.570 0.012 0.000 2.099 13 I HA -0.537 3.618 4.170 -0.025 0.000 0.239 13 I C 1.571 177.725 176.117 0.063 0.000 1.066 13 I CA 4.214 65.522 61.300 0.014 0.000 1.324 13 I CB -0.156 37.854 38.000 0.016 0.000 1.037 13 I HN -0.098 8.120 8.210 0.014 0.000 0.401 14 A N -3.507 119.359 122.820 0.077 0.000 2.076 14 A HA -0.297 4.082 4.320 0.099 0.000 0.220 14 A C 1.269 178.890 177.584 0.062 0.000 1.160 14 A CA 2.754 54.838 52.037 0.078 0.000 0.653 14 A CB -0.852 18.186 19.000 0.063 0.000 0.801 14 A HN 0.186 8.380 8.150 0.073 0.000 0.455 15 K N -1.138 119.293 120.400 0.052 0.000 2.005 15 K HA -0.149 4.198 4.320 0.045 0.000 0.206 15 K C 2.554 179.194 176.600 0.068 0.000 1.044 15 K CA 2.479 58.795 56.287 0.049 0.000 0.942 15 K CB 0.009 32.531 32.500 0.037 0.000 0.727 15 K HN -0.860 7.239 8.250 0.046 0.178 0.439 16 L N -0.395 120.874 121.223 0.076 0.000 2.131 16 L HA -0.282 4.147 4.340 0.148 0.000 0.210 16 L C 2.774 179.753 176.870 0.182 0.000 1.092 16 L CA 2.842 57.759 54.840 0.129 0.000 0.759 16 L CB -0.864 41.244 42.059 0.081 0.000 0.903 16 L HN -0.292 7.970 8.230 0.053 0.000 0.435 17 M N -2.402 117.277 119.600 0.132 0.000 2.213 17 M HA -0.291 4.471 4.480 0.164 -0.184 0.263 17 M C 2.168 178.515 176.300 0.079 0.000 1.062 17 M CA 3.511 58.889 55.300 0.129 0.000 1.105 17 M CB -0.194 32.483 32.600 0.128 0.000 1.385 17 M HN 0.050 8.388 8.290 0.103 0.014 0.417 18 G N -4.565 104.273 108.800 0.064 0.000 2.484 18 G HA2 -0.199 3.773 3.960 0.021 0.000 0.218 18 G HA3 -0.199 3.781 3.960 0.034 0.000 0.218 18 G C 0.649 175.554 174.900 0.008 0.000 1.130 18 G CA 0.690 45.809 45.100 0.032 0.000 0.784 18 G HN -0.466 7.735 8.290 0.074 0.133 0.543 19 E N 0.186 120.401 120.200 0.026 0.000 2.031 19 E HA -0.187 4.155 4.350 -0.013 0.000 0.193 19 E C 0.934 177.421 176.600 -0.189 0.000 0.994 19 E CA 1.166 57.549 56.400 -0.029 0.000 0.800 19 E CB 0.612 30.372 29.700 0.100 0.000 0.752 19 E HN -0.434 7.808 8.360 0.086 0.169 0.447 20 G N -3.226 105.404 108.800 -0.282 0.000 3.771 20 G HA2 -0.131 3.725 3.960 -0.173 0.000 0.221 20 G HA3 -0.131 3.595 3.960 -0.390 0.000 0.221 20 G C -0.991 173.662 174.900 -0.412 0.000 0.897 20 G CA -0.283 44.613 45.100 -0.339 0.000 1.034 20 G HN -0.531 7.661 8.290 -0.163 0.000 0.720 21 Y N 0.275 120.587 120.300 0.020 0.000 2.419 21 Y HA 0.245 4.806 4.550 0.017 0.000 0.328 21 Y C -0.682 175.233 175.900 0.026 0.000 1.162 21 Y CA -1.902 56.208 58.100 0.016 0.000 1.174 21 Y CB 0.920 39.383 38.460 0.005 0.000 1.228 21 Y HN -0.891 7.365 8.280 -0.040 0.000 0.473 22 A N 2.122 125.054 122.820 0.187 0.000 2.346 22 A HA -0.082 4.319 4.320 0.135 0.000 0.252 22 A C 0.481 178.161 177.584 0.159 0.000 1.089 22 A CA -0.127 51.997 52.037 0.144 0.000 0.797 22 A CB 0.820 19.885 19.000 0.109 0.000 1.047 22 A HN 0.223 8.496 8.150 0.205 0.000 0.494 23 F N 2.081 122.044 119.950 0.022 0.000 2.095 23 F HA -0.460 4.075 4.527 0.014 0.000 0.298 23 F C 1.033 176.824 175.800 -0.015 0.000 1.104 23 F CA 4.292 62.296 58.000 0.007 0.000 1.232 23 F CB 0.180 39.181 39.000 0.001 0.000 0.987 23 F HN 0.635 9.112 8.300 0.295 0.000 0.475 24 E N -1.412 118.833 120.200 0.075 0.000 2.049 24 E HA -0.375 3.925 4.350 -0.083 0.000 0.198 24 E C 2.236 178.724 176.600 -0.188 0.000 1.007 24 E CA 4.090 60.456 56.400 -0.056 0.000 0.809 24 E CB -1.067 28.644 29.700 0.019 0.000 0.749 24 E HN 0.392 8.890 8.360 0.229 0.000 0.450 25 E N -1.780 118.336 120.200 -0.140 0.000 2.051 25 E HA -0.237 3.930 4.350 -0.304 0.000 0.192 25 E C 2.460 178.915 176.600 -0.241 0.000 0.991 25 E CA 2.705 58.983 56.400 -0.204 0.000 0.799 25 E CB -0.589 29.060 29.700 -0.084 0.000 0.748 25 E HN 0.078 8.409 8.360 -0.050 0.000 0.449 26 V N 0.596 120.399 119.914 -0.185 0.000 2.261 26 V HA -0.511 3.504 4.120 -0.174 0.000 0.246 26 V C 1.859 177.793 176.094 -0.268 0.000 1.047 26 V CA 4.300 66.487 62.300 -0.188 0.000 1.015 26 V CB -0.751 31.014 31.823 -0.097 0.000 0.642 26 V HN 0.171 8.292 8.190 -0.116 0.000 0.446 27 K N -0.555 119.587 120.400 -0.430 0.000 2.113 27 K HA -0.417 3.688 4.320 -0.359 0.000 0.208 27 K C 2.306 178.738 176.600 -0.280 0.000 1.047 27 K CA 3.979 60.004 56.287 -0.437 0.000 0.928 27 K CB -0.229 31.858 32.500 -0.689 0.000 0.716 27 K HN 0.252 8.173 8.250 -0.549 0.000 0.446 28 R N -0.716 119.616 120.500 -0.281 0.000 2.070 28 R HA -0.283 3.940 4.340 -0.195 0.000 0.233 28 R C 1.985 178.166 176.300 -0.197 0.000 1.137 28 R CA 2.651 58.604 56.100 -0.244 0.000 0.945 28 R CB -0.521 29.579 30.300 -0.334 0.000 0.845 28 R HN -0.527 7.541 8.270 -0.318 0.011 0.430 29 A N -0.309 122.384 122.820 -0.212 0.000 1.917 29 A HA -0.254 4.026 4.320 -0.066 0.000 0.219 29 A C 2.543 180.075 177.584 -0.087 0.000 1.182 29 A CA 3.059 55.021 52.037 -0.125 0.000 0.633 29 A CB -0.850 18.061 19.000 -0.149 0.000 0.819 29 A HN 0.151 8.142 8.150 -0.265 0.000 0.448 30 L N -2.391 118.768 121.223 -0.108 0.000 2.046 30 L HA -0.323 3.981 4.340 -0.059 0.000 0.208 30 L C 2.440 179.272 176.870 -0.063 0.000 1.077 30 L CA 3.007 57.800 54.840 -0.079 0.000 0.747 30 L CB -1.404 40.603 42.059 -0.086 0.000 0.896 30 L HN 0.331 8.474 8.230 -0.145 0.000 0.432 31 E N -0.267 119.887 120.200 -0.076 0.000 2.118 31 E HA -0.264 4.214 4.350 -0.047 -0.156 0.195 31 E C 3.517 180.098 176.600 -0.033 0.000 0.992 31 E CA 2.906 59.273 56.400 -0.055 0.000 0.804 31 E CB -0.024 29.635 29.700 -0.068 0.000 0.741 31 E HN -0.514 7.782 8.360 -0.106 0.000 0.458 32 I N 0.210 120.765 120.570 -0.025 0.000 2.286 32 I HA -0.302 3.872 4.170 0.006 0.000 0.245 32 I C 1.290 177.407 176.117 -0.000 0.000 1.104 32 I CA 2.745 64.047 61.300 0.003 0.000 1.397 32 I CB 0.167 38.192 38.000 0.042 0.000 1.072 32 I HN -0.303 7.869 8.210 -0.042 0.013 0.417 33 A N -3.948 118.867 122.820 -0.009 0.000 2.255 33 A HA -0.118 4.198 4.320 -0.006 0.000 0.206 33 A C -0.585 176.991 177.584 -0.012 0.000 1.193 33 A CA -0.258 51.773 52.037 -0.011 0.000 0.794 33 A CB -0.465 18.524 19.000 -0.018 0.000 0.794 33 A HN -0.467 7.672 8.150 -0.018 0.000 0.481 34 Q N -5.264 114.528 119.800 -0.013 0.000 2.463 34 Q HA -0.407 3.925 4.340 -0.013 0.000 0.299 34 Q C -1.426 174.566 176.000 -0.014 0.000 1.353 34 Q CA 0.549 56.344 55.803 -0.012 0.000 0.828 34 Q CB -2.532 26.201 28.738 -0.008 0.000 1.157 34 Q HN -0.595 7.570 8.270 -0.014 0.097 0.436 35 N N -5.651 113.037 118.700 -0.020 0.000 2.667 35 N HA -0.441 4.363 4.740 -0.031 -0.082 0.263 35 N C -2.021 173.479 175.510 -0.016 0.000 1.038 35 N CA 1.456 54.493 53.050 -0.022 0.000 0.749 35 N CB -1.105 37.371 38.487 -0.019 0.000 0.892 35 N HN 0.369 8.728 8.380 -0.025 0.007 0.546 36 N N -2.830 115.860 118.700 -0.016 0.000 2.430 36 N HA 0.260 4.996 4.740 -0.007 0.000 0.290 36 N C 0.316 175.819 175.510 -0.012 0.000 1.063 36 N CA -1.892 51.152 53.050 -0.011 0.000 0.883 36 N CB 2.596 41.078 38.487 -0.008 0.000 1.465 36 N HN -0.563 7.805 8.380 -0.021 0.000 0.493 37 V N 7.031 126.941 119.914 -0.006 0.000 2.332 37 V HA -0.544 3.571 4.120 -0.008 0.000 0.248 37 V C 1.188 177.281 176.094 -0.001 0.000 1.055 37 V CA 4.315 66.614 62.300 -0.003 0.000 1.038 37 V CB 0.244 32.072 31.823 0.007 0.000 0.651 37 V HN 0.684 8.872 8.190 -0.003 0.000 0.450 38 E N -1.442 118.758 120.200 0.001 0.000 2.118 38 E HA -0.339 4.015 4.350 0.007 0.000 0.195 38 E C 2.506 179.105 176.600 -0.002 0.000 0.992 38 E CA 3.073 59.474 56.400 0.002 0.000 0.804 38 E CB -0.298 29.404 29.700 0.002 0.000 0.741 38 E HN -0.485 8.055 8.360 0.001 -0.179 0.458 39 V N -1.124 118.786 119.914 -0.006 0.000 2.599 39 V HA -0.202 3.913 4.120 -0.007 0.000 0.245 39 V C 1.543 177.628 176.094 -0.016 0.000 1.046 39 V CA 2.401 64.695 62.300 -0.009 0.000 1.065 39 V CB 0.030 31.848 31.823 -0.008 0.000 0.703 39 V HN -0.859 7.315 8.190 -0.007 0.012 0.464 40 A N 0.578 123.384 122.820 -0.023 0.000 1.986 40 A HA -0.336 3.961 4.320 -0.038 0.000 0.220 40 A C 1.459 179.005 177.584 -0.062 0.000 1.171 40 A CA 3.049 55.060 52.037 -0.043 0.000 0.640 40 A CB -0.782 18.186 19.000 -0.052 0.000 0.811 40 A HN 0.172 8.310 8.150 -0.020 0.000 0.451 41 R N -1.857 118.621 120.500 -0.037 0.000 2.080 41 R HA -0.416 3.890 4.340 -0.058 0.000 0.236 41 R C 1.935 178.212 176.300 -0.037 0.000 1.137 41 R CA 3.958 60.040 56.100 -0.031 0.000 0.943 41 R CB -0.278 30.030 30.300 0.014 0.000 0.846 41 R HN -0.224 8.013 8.270 -0.019 0.021 0.431 42 S N -0.426 115.262 115.700 -0.020 0.000 2.400 42 S HA -0.270 4.194 4.470 -0.011 0.000 0.232 42 S C 2.145 176.730 174.600 -0.024 0.000 1.025 42 S CA 2.905 61.095 58.200 -0.017 0.000 0.993 42 S CB -0.403 62.789 63.200 -0.014 0.000 0.808 42 S HN -0.472 7.829 8.310 -0.014 0.000 0.478 43 I N 1.177 121.738 120.570 -0.016 0.000 2.277 43 I HA -0.383 3.798 4.170 0.018 0.000 0.243 43 I C 1.042 177.200 176.117 0.067 0.000 1.094 43 I CA 3.643 64.967 61.300 0.040 0.000 1.393 43 I CB 0.115 38.162 38.000 0.078 0.000 1.078 43 I HN -0.744 7.320 8.210 -0.024 0.132 0.417 44 L N -0.676 120.491 121.223 -0.093 0.000 2.131 44 L HA -0.399 3.832 4.340 -0.181 0.000 0.210 44 L C 2.145 178.930 176.870 -0.141 0.000 1.092 44 L CA 3.372 58.033 54.840 -0.299 0.000 0.759 44 L CB -0.702 40.815 42.059 -0.904 0.000 0.903 44 L HN 0.206 8.357 8.230 -0.131 0.000 0.435 45 R N -3.254 117.212 120.500 -0.056 0.000 2.189 45 R HA -0.288 4.094 4.340 0.069 0.000 0.223 45 R C 1.746 178.050 176.300 0.006 0.000 1.092 45 R CA 2.288 58.398 56.100 0.017 0.000 0.989 45 R CB -0.612 29.697 30.300 0.015 0.000 0.876 45 R HN -0.100 8.024 8.270 -0.069 0.104 0.457 46 E N -1.677 118.506 120.200 -0.029 0.000 2.127 46 E HA -0.142 4.158 4.350 -0.084 0.000 0.191 46 E C 2.055 178.591 176.600 -0.108 0.000 0.964 46 E CA 1.463 57.799 56.400 -0.108 0.000 0.832 46 E CB 0.227 29.799 29.700 -0.213 0.000 0.790 46 E HN -0.437 7.743 8.360 -0.021 0.168 0.465 47 F N -1.981 117.939 119.950 -0.051 0.000 2.456 47 F HA -0.065 4.448 4.527 -0.023 0.000 0.298 47 F C 1.200 176.998 175.800 -0.003 0.000 1.104 47 F CA 2.267 60.246 58.000 -0.036 0.000 1.435 47 F CB 0.643 39.606 39.000 -0.061 0.000 1.078 47 F HN -0.049 8.354 8.300 0.172 0.000 0.546 48 S N -2.918 112.894 115.700 0.186 0.000 3.249 48 S HA 0.128 4.702 4.470 0.173 0.000 0.237 48 S C 0.158 174.848 174.600 0.150 0.000 1.007 48 S CA 0.424 58.739 58.200 0.191 0.000 0.811 48 S CB 2.105 65.493 63.200 0.314 0.000 0.832 48 S HN -0.215 8.182 8.310 0.145 0.000 0.573 49 G N 4.277 113.166 108.800 0.149 0.000 2.370 49 G HA2 -0.245 3.787 3.960 0.110 0.000 0.293 49 G HA3 -0.245 3.780 3.960 0.070 -0.023 0.293 49 G C -1.777 173.188 174.900 0.108 0.000 0.992 49 G CA -0.172 44.993 45.100 0.109 0.000 1.247 49 G HN -0.478 7.907 8.290 0.158 0.000 0.505 50 P HA 0.038 4.499 4.420 0.068 0.000 0.271 50 P C -0.919 176.410 177.300 0.049 0.000 1.233 50 P CA -0.573 62.574 63.100 0.079 0.000 0.789 50 P CB 0.770 32.497 31.700 0.046 0.000 0.951 51 S N -0.058 115.658 115.700 0.027 0.000 2.646 51 S HA 0.193 4.676 4.470 0.022 0.000 0.276 51 S C -0.510 174.096 174.600 0.010 0.000 1.222 51 S CA -0.225 57.986 58.200 0.019 0.000 1.014 51 S CB 0.414 63.622 63.200 0.013 0.000 0.991 51 S HN -0.077 8.246 8.310 0.022 0.000 0.533 52 S N 0.141 115.846 115.700 0.009 0.000 2.564 52 S HA 0.632 5.102 4.470 0.000 0.000 0.274 52 S C -0.451 174.152 174.600 0.005 0.000 1.124 52 S CA -0.067 58.136 58.200 0.005 0.000 0.869 52 S CB 2.775 65.980 63.200 0.008 0.000 1.105 52 S HN 0.621 8.938 8.310 0.011 0.000 0.472 53 G N 0.000 108.801 108.800 0.002 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 53 G CA 0.000 45.101 45.100 0.002 0.000 0.000 53 G HN 0.000 8.290 8.290 0.000 0.000 0.000