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 2oqq_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSAYLSELEN RVKDLENKNS ELEERLSTLQ NENQMLRHIL KN 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.983 174.900 0.138 0.000 0.946 1 G CA 0.000 45.164 45.100 0.106 0.000 0.502 2 S N 0.862 116.609 115.700 0.078 0.000 2.370 2 S HA 0.080 4.549 4.470 -0.001 0.000 0.226 2 S C 2.455 177.095 174.600 0.066 0.000 1.033 2 S CA 2.483 60.719 58.200 0.060 0.000 1.011 2 S CB -0.331 62.891 63.200 0.037 0.000 0.852 2 S HN 1.111 nan 8.310 nan 0.000 0.457 3 A N -1.016 121.851 122.820 0.079 0.000 2.095 3 A HA 0.207 4.526 4.320 -0.001 0.000 0.212 3 A C 1.785 179.421 177.584 0.087 0.000 1.162 3 A CA 0.516 52.592 52.037 0.065 0.000 0.753 3 A CB -0.655 18.378 19.000 0.055 0.000 0.840 3 A HN 0.694 nan 8.150 nan 0.000 0.468 4 Y N -0.117 120.183 120.300 0.000 0.000 2.153 4 Y HA -0.073 4.477 4.550 -0.000 0.000 0.289 4 Y C 1.948 177.848 175.900 0.000 0.000 1.127 4 Y CA 1.821 59.922 58.100 0.000 0.000 1.131 4 Y CB -0.299 38.161 38.460 0.000 0.000 0.995 4 Y HN 0.221 nan 8.280 nan 0.000 0.505 5 L N 0.335 121.664 121.223 0.176 0.000 1.989 5 L HA -0.230 4.109 4.340 -0.001 0.000 0.211 5 L C 2.746 179.609 176.870 -0.012 0.000 1.071 5 L CA 2.397 57.284 54.840 0.078 0.000 0.749 5 L CB -1.278 40.847 42.059 0.110 0.000 0.890 5 L HN 0.481 nan 8.230 nan 0.000 0.431 6 S N -1.057 114.646 115.700 0.006 0.000 2.368 6 S HA -0.241 4.228 4.470 -0.001 0.000 0.226 6 S C 1.764 176.337 174.600 -0.044 0.000 1.044 6 S CA 1.522 59.715 58.200 -0.012 0.000 1.062 6 S CB -0.840 62.361 63.200 0.001 0.000 0.931 6 S HN 0.546 nan 8.310 nan 0.000 0.440 7 E N 0.781 120.939 120.200 -0.069 0.000 2.358 7 E HA 0.121 4.470 4.350 -0.001 0.000 0.195 7 E C 1.873 178.375 176.600 -0.164 0.000 1.010 7 E CA 0.226 56.566 56.400 -0.100 0.000 0.856 7 E CB -0.365 29.279 29.700 -0.095 0.000 0.795 7 E HN 0.464 nan 8.360 nan 0.000 0.504 8 L N 1.330 122.416 121.223 -0.229 0.000 2.034 8 L HA -0.045 4.294 4.340 -0.001 0.000 0.203 8 L C 1.727 178.517 176.870 -0.133 0.000 1.074 8 L CA 1.775 56.453 54.840 -0.271 0.000 0.748 8 L CB -0.246 41.594 42.059 -0.366 0.000 0.905 8 L HN -0.166 nan 8.230 nan 0.000 0.439 9 E N -0.360 119.790 120.200 -0.084 0.000 2.502 9 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 9 E C 1.699 178.273 176.600 -0.043 0.000 1.062 9 E CA 0.078 56.449 56.400 -0.048 0.000 0.867 9 E CB -0.430 29.255 29.700 -0.025 0.000 0.888 9 E HN 0.487 nan 8.360 nan 0.000 0.510 10 N N 1.327 119.995 118.700 -0.054 0.000 2.216 10 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 10 N C 1.756 177.240 175.510 -0.044 0.000 1.017 10 N CA 0.718 53.742 53.050 -0.043 0.000 0.861 10 N CB 0.029 38.488 38.487 -0.047 0.000 0.986 10 N HN 0.125 nan 8.380 nan 0.000 0.428 11 R N 0.537 121.001 120.500 -0.060 0.000 2.120 11 R HA -0.078 4.262 4.340 -0.001 0.000 0.234 11 R C 2.041 178.317 176.300 -0.040 0.000 1.123 11 R CA 1.481 57.548 56.100 -0.055 0.000 0.975 11 R CB 0.009 30.264 30.300 -0.076 0.000 0.866 11 R HN 0.224 nan 8.270 nan 0.000 0.446 12 V N -1.742 118.149 119.914 -0.038 0.000 2.591 12 V HA -0.057 4.062 4.120 -0.001 0.000 0.249 12 V C 1.828 177.909 176.094 -0.020 0.000 1.053 12 V CA 1.224 63.509 62.300 -0.026 0.000 1.068 12 V CB -0.470 31.339 31.823 -0.023 0.000 0.689 12 V HN 0.167 nan 8.190 nan 0.000 0.462 13 K N 0.767 121.155 120.400 -0.021 0.000 2.103 13 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 13 K C 1.957 178.548 176.600 -0.016 0.000 1.048 13 K CA 2.066 58.344 56.287 -0.016 0.000 0.930 13 K CB -0.341 32.149 32.500 -0.016 0.000 0.716 13 K HN 0.623 nan 8.250 nan 0.000 0.444 14 D N 0.886 121.274 120.400 -0.019 0.000 2.123 14 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 14 D C 1.804 178.095 176.300 -0.015 0.000 0.976 14 D CA 0.789 54.779 54.000 -0.017 0.000 0.831 14 D CB 0.077 40.864 40.800 -0.021 0.000 0.974 14 D HN 0.037 nan 8.370 nan 0.000 0.469 15 L N 0.181 121.394 121.223 -0.017 0.000 2.141 15 L HA -0.058 4.282 4.340 -0.001 0.000 0.209 15 L C 2.343 179.206 176.870 -0.011 0.000 1.094 15 L CA 1.046 55.878 54.840 -0.014 0.000 0.763 15 L CB -0.298 41.752 42.059 -0.016 0.000 0.908 15 L HN 0.110 nan 8.230 nan 0.000 0.437 16 E N -0.307 119.887 120.200 -0.011 0.000 2.107 16 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 16 E C 1.843 178.438 176.600 -0.008 0.000 0.982 16 E CA 0.719 57.114 56.400 -0.009 0.000 0.809 16 E CB -0.050 29.645 29.700 -0.008 0.000 0.756 16 E HN 0.462 nan 8.360 nan 0.000 0.459 17 N N 1.246 119.941 118.700 -0.009 0.000 2.120 17 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 17 N C 1.769 177.275 175.510 -0.007 0.000 1.024 17 N CA 1.046 54.091 53.050 -0.008 0.000 0.852 17 N CB -0.122 38.360 38.487 -0.008 0.000 1.003 17 N HN -0.004 nan 8.380 nan 0.000 0.424 18 K N 1.527 121.922 120.400 -0.008 0.000 2.148 18 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 18 K C 1.591 178.187 176.600 -0.006 0.000 1.050 18 K CA 1.053 57.336 56.287 -0.007 0.000 0.942 18 K CB -0.346 32.149 32.500 -0.008 0.000 0.724 18 K HN 0.098 nan 8.250 nan 0.000 0.446 19 N N -0.595 118.102 118.700 -0.006 0.000 2.142 19 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 19 N C 1.299 176.806 175.510 -0.004 0.000 1.023 19 N CA 1.620 54.667 53.050 -0.005 0.000 0.852 19 N CB -0.076 38.408 38.487 -0.005 0.000 0.998 19 N HN 0.142 nan 8.380 nan 0.000 0.424 20 S N 0.080 115.777 115.700 -0.005 0.000 2.368 20 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 20 S C 1.690 176.287 174.600 -0.004 0.000 1.030 20 S CA 1.025 59.222 58.200 -0.004 0.000 0.999 20 S CB -0.459 62.738 63.200 -0.004 0.000 0.844 20 S HN 0.465 nan 8.310 nan 0.000 0.459 21 E N 1.292 121.489 120.200 -0.004 0.000 2.023 21 E HA -0.183 4.166 4.350 -0.001 0.000 0.196 21 E C 2.020 178.618 176.600 -0.004 0.000 1.003 21 E CA 1.219 57.617 56.400 -0.004 0.000 0.809 21 E CB -0.256 29.441 29.700 -0.004 0.000 0.755 21 E HN 0.414 nan 8.360 nan 0.000 0.449 22 L N 0.671 121.892 121.223 -0.004 0.000 2.013 22 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 22 L C 2.573 179.441 176.870 -0.003 0.000 1.073 22 L CA 1.685 56.523 54.840 -0.003 0.000 0.753 22 L CB -0.556 41.501 42.059 -0.003 0.000 0.890 22 L HN 0.237 nan 8.230 nan 0.000 0.432 23 E N -0.054 120.144 120.200 -0.003 0.000 2.085 23 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 23 E C 2.090 178.688 176.600 -0.003 0.000 0.994 23 E CA 1.321 57.720 56.400 -0.002 0.000 0.801 23 E CB -0.108 29.591 29.700 -0.003 0.000 0.743 23 E HN 0.562 nan 8.360 nan 0.000 0.453 24 E N 0.591 120.789 120.200 -0.003 0.000 2.072 24 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 24 E C 2.191 178.789 176.600 -0.003 0.000 0.985 24 E CA 0.642 57.040 56.400 -0.003 0.000 0.801 24 E CB -0.058 29.639 29.700 -0.004 0.000 0.750 24 E HN 0.184 nan 8.360 nan 0.000 0.452 25 R N 0.398 120.896 120.500 -0.003 0.000 2.081 25 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 25 R C 2.398 178.697 176.300 -0.002 0.000 1.131 25 R CA 0.637 56.735 56.100 -0.002 0.000 0.960 25 R CB -0.275 30.023 30.300 -0.002 0.000 0.856 25 R HN 0.132 nan 8.270 nan 0.000 0.436 26 L N 0.795 122.017 121.223 -0.002 0.000 2.012 26 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 26 L C 2.402 179.271 176.870 -0.001 0.000 1.073 26 L CA 1.792 56.632 54.840 -0.001 0.000 0.748 26 L CB -1.224 40.835 42.059 -0.001 0.000 0.891 26 L HN 0.147 nan 8.230 nan 0.000 0.431 27 S N -1.344 114.354 115.700 -0.002 0.000 2.365 27 S HA -0.219 4.250 4.470 -0.001 0.000 0.225 27 S C 1.936 176.533 174.600 -0.004 0.000 1.039 27 S CA 2.197 60.395 58.200 -0.003 0.000 1.033 27 S CB -0.188 63.009 63.200 -0.004 0.000 0.887 27 S HN 0.591 nan 8.310 nan 0.000 0.447 28 T N 2.690 117.241 114.554 -0.004 0.000 2.684 28 T HA -0.007 4.342 4.350 -0.001 0.000 0.267 28 T C 1.764 176.462 174.700 -0.003 0.000 1.036 28 T CA 1.531 63.628 62.100 -0.005 0.000 1.148 28 T CB -0.432 68.434 68.868 -0.004 0.000 0.863 28 T HN 0.327 nan 8.240 nan 0.000 0.436 29 L N 0.582 121.805 121.223 -0.001 0.000 2.141 29 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 29 L C 2.889 179.761 176.870 0.003 0.000 1.094 29 L CA 1.284 56.125 54.840 0.001 0.000 0.763 29 L CB -0.509 41.551 42.059 0.002 0.000 0.908 29 L HN 0.348 nan 8.230 nan 0.000 0.437 30 Q N -0.384 119.417 119.800 0.002 0.000 2.079 30 Q HA -0.156 4.183 4.340 -0.001 0.000 0.200 30 Q C 2.018 178.020 176.000 0.003 0.000 0.974 30 Q CA 1.223 57.028 55.803 0.004 0.000 0.840 30 Q CB -0.037 28.703 28.738 0.003 0.000 0.898 30 Q HN 0.518 nan 8.270 nan 0.000 0.430 31 N N 0.828 119.525 118.700 -0.004 0.000 2.120 31 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 31 N C 1.629 177.134 175.510 -0.009 0.000 1.024 31 N CA 1.178 54.220 53.050 -0.013 0.000 0.852 31 N CB -0.176 38.300 38.487 -0.018 0.000 1.003 31 N HN 0.373 nan 8.380 nan 0.000 0.424 32 E N 1.149 121.348 120.200 -0.002 0.000 2.051 32 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 32 E C 1.827 178.435 176.600 0.013 0.000 0.991 32 E CA 0.844 57.246 56.400 0.003 0.000 0.799 32 E CB -0.092 29.610 29.700 0.003 0.000 0.748 32 E HN 0.244 nan 8.360 nan 0.000 0.449 33 N N -0.119 118.590 118.700 0.015 0.000 2.069 33 N HA -0.214 4.525 4.740 -0.001 0.000 0.191 33 N C 1.833 177.370 175.510 0.044 0.000 1.031 33 N CA 1.456 54.521 53.050 0.024 0.000 0.852 33 N CB -0.023 38.477 38.487 0.020 0.000 1.018 33 N HN 0.243 nan 8.380 nan 0.000 0.423 34 Q N 0.321 120.149 119.800 0.045 0.000 2.119 34 Q HA -0.011 4.328 4.340 -0.001 0.000 0.201 34 Q C 2.202 178.272 176.000 0.117 0.000 0.972 34 Q CA 0.947 56.804 55.803 0.090 0.000 0.847 34 Q CB -0.300 28.463 28.738 0.042 0.000 0.903 34 Q HN 0.567 nan 8.270 nan 0.000 0.433 35 M N -0.139 119.479 119.600 0.030 0.000 2.175 35 M HA -0.102 4.377 4.480 -0.001 0.000 0.264 35 M C 2.203 178.547 176.300 0.073 0.000 1.063 35 M CA 1.057 56.369 55.300 0.021 0.000 1.119 35 M CB -0.288 32.304 32.600 -0.013 0.000 1.377 35 M HN 0.125 nan 8.290 nan 0.000 0.415 36 L N -0.340 120.916 121.223 0.056 0.000 2.017 36 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 36 L C 2.655 179.562 176.870 0.062 0.000 1.073 36 L CA 1.466 56.335 54.840 0.048 0.000 0.745 36 L CB -0.616 41.461 42.059 0.031 0.000 0.894 36 L HN 0.273 nan 8.230 nan 0.000 0.432 37 R N -1.031 119.516 120.500 0.079 0.000 2.083 37 R HA -0.201 4.138 4.340 -0.001 0.000 0.237 37 R C 2.288 178.613 176.300 0.042 0.000 1.137 37 R CA 1.667 57.801 56.100 0.057 0.000 0.951 37 R CB -0.472 29.867 30.300 0.066 0.000 0.851 37 R HN 0.378 nan 8.270 nan 0.000 0.434 38 H N 0.027 119.097 119.070 -0.000 0.000 2.353 38 H HA -0.033 4.522 4.556 -0.001 0.000 0.300 38 H C 1.958 177.286 175.328 -0.000 0.000 1.090 38 H CA 1.622 57.670 56.048 -0.000 0.000 1.327 38 H CB -0.090 29.672 29.762 -0.000 0.000 1.383 38 H HN 0.130 nan 8.280 nan 0.000 0.508 39 I N -0.150 120.490 120.570 0.118 0.000 2.226 39 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 39 I C 1.853 177.988 176.117 0.031 0.000 1.100 39 I CA 1.117 62.453 61.300 0.061 0.000 1.374 39 I CB -0.212 37.815 38.000 0.045 0.000 1.057 39 I HN 0.187 nan 8.210 nan 0.000 0.413 40 L N 0.894 122.131 121.223 0.022 0.000 2.141 40 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 40 L C 2.529 179.393 176.870 -0.010 0.000 1.094 40 L CA 1.257 56.100 54.840 0.005 0.000 0.763 40 L CB -0.501 41.560 42.059 0.003 0.000 0.908 40 L HN 0.312 nan 8.230 nan 0.000 0.437 41 K N -0.997 119.387 120.400 -0.028 0.000 2.432 41 K HA 0.002 4.321 4.320 -0.001 0.000 0.196 41 K C 0.659 177.239 176.600 -0.033 0.000 1.038 41 K CA 0.456 56.715 56.287 -0.048 0.000 0.986 41 K CB 0.011 32.451 32.500 -0.101 0.000 0.782 41 K HN 0.258 nan 8.250 nan 0.000 0.485 42 N N 0.000 118.691 118.700 -0.015 0.000 1.763 42 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 42 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 42 N CB 0.000 38.494 38.487 0.011 0.000 1.341 42 N HN 0.000 nan 8.380 nan 0.000 0.667