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 2axt_1_l DATA FIRST_RESID 5001 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.299 176.300 -0.002 0.000 1.140 5001 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 5001 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 5002 E N 1.068 121.267 120.200 -0.002 0.000 2.299 5002 E HA 0.893 5.241 4.350 -0.003 0.000 0.260 5002 E C -2.421 174.177 176.600 -0.002 0.000 0.944 5002 E CA -1.751 54.648 56.400 -0.002 0.000 0.815 5002 E CB 0.938 30.637 29.700 -0.002 0.000 1.252 5002 E HN 0.806 nan 8.360 nan 0.000 0.418 5003 P HA -0.078 nan 4.420 nan 0.000 0.265 5003 P C -0.348 176.951 177.300 -0.002 0.000 1.167 5003 P CA 0.415 63.513 63.100 -0.002 0.000 0.760 5003 P CB 0.366 32.064 31.700 -0.002 0.000 0.783 5004 N N 2.967 121.665 118.700 -0.003 0.000 2.425 5004 N HA 0.185 4.923 4.740 -0.003 0.000 0.268 5004 N C -1.690 173.819 175.510 -0.003 0.000 0.991 5004 N CA -1.817 51.231 53.050 -0.003 0.000 0.931 5004 N CB 1.038 39.524 38.487 -0.003 0.000 1.130 5004 N HN 0.128 nan 8.380 nan 0.000 0.493 5005 P HA -0.053 nan 4.420 nan 0.000 0.205 5005 P C -0.468 176.830 177.300 -0.002 0.000 1.193 5005 P CA 0.879 63.977 63.100 -0.002 0.000 0.929 5005 P CB 0.014 31.712 31.700 -0.002 0.000 0.772 5006 N N 2.012 120.710 118.700 -0.002 0.000 2.347 5006 N HA 0.011 4.749 4.740 -0.003 0.000 0.278 5006 N C 0.073 175.581 175.510 -0.003 0.000 1.367 5006 N CA 0.875 53.923 53.050 -0.003 0.000 0.898 5006 N CB -0.348 38.137 38.487 -0.003 0.000 1.203 5006 N HN 0.097 nan 8.380 nan 0.000 0.491 5007 R N 1.520 122.018 120.500 -0.003 0.000 3.599 5007 R HA 0.099 4.437 4.340 -0.003 0.000 0.310 5007 R C -1.296 175.002 176.300 -0.004 0.000 1.004 5007 R CA -0.286 55.812 56.100 -0.003 0.000 1.105 5007 R CB 0.051 30.349 30.300 -0.003 0.000 1.350 5007 R HN 0.434 nan 8.270 nan 0.000 0.412 5008 Q N 1.964 121.762 119.800 -0.004 0.000 2.286 5008 Q HA 0.721 5.059 4.340 -0.003 0.000 0.250 5008 Q C -1.902 174.095 176.000 -0.005 0.000 1.021 5008 Q CA -1.498 54.303 55.803 -0.004 0.000 0.930 5008 Q CB 0.804 29.539 28.738 -0.004 0.000 1.266 5008 Q HN 0.380 nan 8.270 nan 0.000 0.491 5009 P HA 0.432 nan 4.420 nan 0.000 0.283 5009 P C -1.399 175.897 177.300 -0.007 0.000 1.271 5009 P CA -0.686 62.410 63.100 -0.006 0.000 0.841 5009 P CB 1.006 32.702 31.700 -0.006 0.000 1.122 5010 V N -0.444 119.465 119.914 -0.008 0.000 2.850 5010 V HA 0.630 4.748 4.120 -0.003 0.000 0.315 5010 V C -0.028 176.059 176.094 -0.011 0.000 1.064 5010 V CA -0.564 61.731 62.300 -0.009 0.000 0.979 5010 V CB 1.562 33.379 31.823 -0.010 0.000 1.039 5010 V HN 0.667 nan 8.190 nan 0.000 0.452 5011 E N 1.988 122.181 120.200 -0.012 0.000 2.390 5011 E HA 0.695 5.043 4.350 -0.003 0.000 0.277 5011 E C -2.213 174.377 176.600 -0.017 0.000 0.939 5011 E CA -0.770 55.621 56.400 -0.014 0.000 0.769 5011 E CB 3.072 32.766 29.700 -0.011 0.000 1.251 5011 E HN 0.670 nan 8.360 nan 0.000 0.450 5012 L N 4.309 125.519 121.223 -0.023 0.000 2.737 5012 L HA 0.291 4.629 4.340 -0.003 0.000 0.261 5012 L C -1.062 175.784 176.870 -0.040 0.000 0.949 5012 L CA -0.682 54.141 54.840 -0.029 0.000 0.952 5012 L CB 1.261 43.300 42.059 -0.032 0.000 1.337 5012 L HN 0.634 nan 8.230 nan 0.000 0.430 5013 N N 3.518 122.198 118.700 -0.034 0.000 2.408 5013 N HA 0.261 4.999 4.740 -0.003 0.000 0.260 5013 N C 0.648 176.113 175.510 -0.074 0.000 1.242 5013 N CA -0.571 52.455 53.050 -0.040 0.000 0.959 5013 N CB 0.921 39.398 38.487 -0.016 0.000 1.201 5013 N HN 0.533 nan 8.380 nan 0.000 0.511 5014 R N -0.028 120.419 120.500 -0.087 0.000 2.112 5014 R HA -0.134 4.204 4.340 -0.003 0.000 0.242 5014 R C 1.779 177.998 176.300 -0.135 0.000 1.137 5014 R CA 2.079 58.066 56.100 -0.189 0.000 0.944 5014 R CB -1.227 29.025 30.300 -0.080 0.000 0.857 5014 R HN 0.696 nan 8.270 nan 0.000 0.435 5015 T N 0.855 115.434 114.554 0.041 0.000 2.665 5015 T HA -0.152 4.196 4.350 -0.003 0.000 0.268 5015 T C 2.078 176.821 174.700 0.072 0.000 1.035 5015 T CA 1.888 64.064 62.100 0.125 0.000 1.151 5015 T CB -0.229 68.695 68.868 0.092 0.000 0.862 5015 T HN 0.262 nan 8.240 nan 0.000 0.438 5016 S N 0.865 116.572 115.700 0.012 0.000 2.359 5016 S HA -0.085 4.383 4.470 -0.003 0.000 0.224 5016 S C 1.949 176.539 174.600 -0.016 0.000 1.035 5016 S CA 1.121 59.324 58.200 0.004 0.000 1.018 5016 S CB -0.572 62.622 63.200 -0.010 0.000 0.876 5016 S HN 0.371 nan 8.310 nan 0.000 0.448 5017 L N 0.793 121.960 121.223 -0.093 0.000 1.978 5017 L HA -0.204 4.135 4.340 -0.003 0.000 0.218 5017 L C 2.001 178.831 176.870 -0.066 0.000 1.075 5017 L CA 2.028 56.781 54.840 -0.145 0.000 0.767 5017 L CB -0.940 40.927 42.059 -0.320 0.000 0.890 5017 L HN 0.296 nan 8.230 nan 0.000 0.434 5018 Y N -0.339 119.964 120.300 0.006 0.000 2.165 5018 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 5018 Y C 2.511 178.415 175.900 0.007 0.000 1.155 5018 Y CA 1.594 59.698 58.100 0.007 0.000 1.164 5018 Y CB -0.816 37.648 38.460 0.006 0.000 0.978 5018 Y HN 0.184 nan 8.280 nan 0.000 0.513 5019 L N -1.156 120.166 121.223 0.166 0.000 2.201 5019 L HA -0.124 4.214 4.340 -0.003 0.000 0.212 5019 L C 2.511 179.422 176.870 0.067 0.000 1.105 5019 L CA 1.044 55.941 54.840 0.096 0.000 0.775 5019 L CB -0.938 41.161 42.059 0.068 0.000 0.913 5019 L HN 0.327 nan 8.230 nan 0.000 0.440 5020 G N 0.144 108.977 108.800 0.055 0.000 2.424 5020 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.214 5020 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.214 5020 G C 1.549 176.476 174.900 0.045 0.000 1.202 5020 G CA 0.229 45.351 45.100 0.036 0.000 0.793 5020 G HN 0.191 nan 8.290 nan 0.000 0.534 5021 L N -0.122 121.137 121.223 0.060 0.000 2.081 5021 L HA -0.120 4.218 4.340 -0.003 0.000 0.212 5021 L C 2.751 179.660 176.870 0.066 0.000 1.080 5021 L CA 0.701 55.581 54.840 0.067 0.000 0.754 5021 L CB -0.529 41.589 42.059 0.098 0.000 0.893 5021 L HN 0.222 nan 8.230 nan 0.000 0.433 5022 L N -0.219 121.047 121.223 0.072 0.000 2.056 5022 L HA -0.183 4.155 4.340 -0.003 0.000 0.207 5022 L C 2.324 179.222 176.870 0.046 0.000 1.078 5022 L CA 1.478 56.351 54.840 0.055 0.000 0.749 5022 L CB -0.422 41.668 42.059 0.051 0.000 0.901 5022 L HN 0.105 nan 8.230 nan 0.000 0.433 5023 L N -0.869 120.381 121.223 0.044 0.000 2.017 5023 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 5023 L C 2.332 179.226 176.870 0.040 0.000 1.073 5023 L CA 1.649 56.513 54.840 0.039 0.000 0.745 5023 L CB -0.557 41.522 42.059 0.033 0.000 0.894 5023 L HN 0.196 nan 8.230 nan 0.000 0.432 5024 I N -0.403 120.189 120.570 0.036 0.000 2.090 5024 I HA -0.308 3.861 4.170 -0.003 0.000 0.236 5024 I C 2.577 178.720 176.117 0.042 0.000 1.064 5024 I CA 1.612 62.932 61.300 0.033 0.000 1.324 5024 I CB -1.311 36.706 38.000 0.029 0.000 1.044 5024 I HN 0.282 nan 8.210 nan 0.000 0.399 5025 L N -0.012 121.238 121.223 0.044 0.000 2.043 5025 L HA -0.240 4.098 4.340 -0.003 0.000 0.212 5025 L C 2.659 179.558 176.870 0.049 0.000 1.075 5025 L CA 1.022 55.890 54.840 0.046 0.000 0.752 5025 L CB -0.726 41.360 42.059 0.045 0.000 0.891 5025 L HN 0.078 nan 8.230 nan 0.000 0.432 5026 V N -0.168 119.776 119.914 0.049 0.000 2.307 5026 V HA -0.257 3.861 4.120 -0.003 0.000 0.245 5026 V C 2.377 178.515 176.094 0.074 0.000 1.045 5026 V CA 1.416 63.746 62.300 0.051 0.000 1.024 5026 V CB -0.249 31.600 31.823 0.044 0.000 0.651 5026 V HN 0.344 nan 8.190 nan 0.000 0.449 5027 L N -0.053 121.222 121.223 0.088 0.000 2.187 5027 L HA -0.196 4.142 4.340 -0.003 0.000 0.213 5027 L C 2.566 179.539 176.870 0.172 0.000 1.100 5027 L CA 1.553 56.483 54.840 0.151 0.000 0.765 5027 L CB -0.614 41.501 42.059 0.094 0.000 0.904 5027 L HN 0.412 nan 8.230 nan 0.000 0.437 5028 A N -0.663 122.212 122.820 0.092 0.000 1.970 5028 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 5028 A C 2.093 179.711 177.584 0.056 0.000 1.170 5028 A CA 0.818 52.895 52.037 0.067 0.000 0.645 5028 A CB -0.332 18.703 19.000 0.058 0.000 0.816 5028 A HN 0.303 nan 8.150 nan 0.000 0.447 5029 L N -0.927 120.329 121.223 0.056 0.000 2.217 5029 L HA 0.016 4.354 4.340 -0.003 0.000 0.211 5029 L C 2.089 178.975 176.870 0.028 0.000 1.107 5029 L CA 1.158 56.022 54.840 0.041 0.000 0.783 5029 L CB -0.354 41.726 42.059 0.035 0.000 0.919 5029 L HN 0.395 nan 8.230 nan 0.000 0.442 5030 L N -1.626 119.621 121.223 0.039 0.000 2.034 5030 L HA -0.053 4.285 4.340 -0.003 0.000 0.203 5030 L C 2.016 178.851 176.870 -0.059 0.000 1.074 5030 L CA 1.836 56.668 54.840 -0.013 0.000 0.748 5030 L CB -0.680 41.362 42.059 -0.029 0.000 0.905 5030 L HN 0.138 nan 8.230 nan 0.000 0.439 5031 F N -0.113 119.755 119.950 -0.137 0.000 2.456 5031 F HA -0.083 4.443 4.527 -0.002 0.000 0.298 5031 F C 2.737 178.168 175.800 -0.616 0.000 1.104 5031 F CA 0.979 58.755 58.000 -0.373 0.000 1.435 5031 F CB -0.801 37.777 39.000 -0.704 0.000 1.078 5031 F HN 0.291 nan 8.300 nan 0.000 0.546 5032 S N -0.711 114.861 115.700 -0.213 0.000 2.374 5032 S HA -0.245 4.223 4.470 -0.003 0.000 0.227 5032 S C 2.152 176.758 174.600 0.010 0.000 1.037 5032 S CA 1.752 59.872 58.200 -0.133 0.000 1.024 5032 S CB -0.989 62.237 63.200 0.044 0.000 0.861 5032 S HN 0.290 nan 8.310 nan 0.000 0.456 5033 S N 0.915 116.607 115.700 -0.013 0.000 2.399 5033 S HA -0.015 4.453 4.470 -0.003 0.000 0.231 5033 S C 1.356 175.857 174.600 -0.164 0.000 1.022 5033 S CA 1.330 59.477 58.200 -0.087 0.000 0.983 5033 S CB -0.562 62.446 63.200 -0.321 0.000 0.803 5033 S HN 0.752 nan 8.310 nan 0.000 0.480 5034 Y N -0.320 119.970 120.300 -0.017 0.000 2.511 5034 Y HA 0.285 4.832 4.550 -0.005 0.000 0.279 5034 Y C 1.556 177.634 175.900 0.297 0.000 1.157 5034 Y CA -0.016 58.130 58.100 0.076 0.000 1.300 5034 Y CB -0.360 38.102 38.460 0.004 0.000 1.052 5034 Y HN 0.284 nan 8.280 nan 0.000 0.529 5035 F N -2.576 117.469 119.950 0.159 0.000 2.374 5035 F HA -0.074 4.452 4.527 -0.001 0.000 0.291 5035 F C 1.488 177.272 175.800 -0.027 0.000 1.084 5035 F CA 0.093 58.106 58.000 0.022 0.000 1.413 5035 F CB -0.165 38.772 39.000 -0.106 0.000 1.099 5035 F HN 0.019 nan 8.300 nan 0.000 0.534 5036 F N 0.346 120.443 119.950 0.244 0.000 2.259 5036 F HA -0.044 4.481 4.527 -0.004 0.000 0.298 5036 F C 1.347 177.200 175.800 0.088 0.000 1.088 5036 F CA 0.622 58.696 58.000 0.124 0.000 1.358 5036 F CB -0.716 38.323 39.000 0.065 0.000 1.040 5036 F HN -0.066 nan 8.300 nan 0.000 0.505 5037 N N 0.000 118.857 118.700 0.262 0.000 1.763 5037 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 5037 N CA 0.000 53.142 53.050 0.153 0.000 0.885 5037 N CB 0.000 38.582 38.487 0.159 0.000 1.341 5037 N HN 0.000 nan 8.380 nan 0.000 0.667