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 3ofz_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 3.551 123.957 120.400 0.010 0.000 2.405 2 K HA 0.018 4.338 4.320 -0.000 0.000 0.273 2 K C -0.179 176.432 176.600 0.018 0.000 1.116 2 K CA 0.523 56.816 56.287 0.010 0.000 1.155 2 K CB 0.522 33.025 32.500 0.004 0.000 0.858 2 K HN 0.470 nan 8.250 nan 0.000 0.477 3 R N 1.474 121.991 120.500 0.027 0.000 2.549 3 R HA 0.046 4.386 4.340 -0.000 0.000 0.259 3 R C 1.537 177.870 176.300 0.055 0.000 1.095 3 R CA 0.287 56.413 56.100 0.044 0.000 1.148 3 R CB 1.073 31.407 30.300 0.057 0.000 1.181 3 R HN 0.888 nan 8.270 nan 0.000 0.571 4 T N -1.333 113.268 114.554 0.078 0.000 2.904 4 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 4 T C 0.813 175.596 174.700 0.137 0.000 1.059 4 T CA 0.722 62.876 62.100 0.089 0.000 1.137 4 T CB -0.091 68.829 68.868 0.087 0.000 0.879 4 T HN 0.406 nan 8.240 nan 0.000 0.467 5 F N 3.383 123.337 119.950 0.006 0.000 2.351 5 F HA 0.464 4.991 4.527 0.000 0.000 0.362 5 F C -0.354 175.451 175.800 0.008 0.000 1.131 5 F CA -1.247 56.758 58.000 0.007 0.000 1.187 5 F CB 0.422 39.422 39.000 0.001 0.000 1.434 5 F HN -0.021 nan 8.300 nan 0.000 0.553 6 Q N 7.829 127.387 119.800 -0.402 0.000 2.377 6 Q HA 0.303 4.643 4.340 -0.000 0.000 0.249 6 Q C -2.212 173.365 176.000 -0.705 0.000 1.005 6 Q CA -2.109 53.430 55.803 -0.441 0.000 0.912 6 Q CB 0.798 29.416 28.738 -0.201 0.000 1.223 6 Q HN 0.473 nan 8.270 nan 0.000 0.459 7 P HA 0.273 nan 4.420 nan 0.000 0.277 7 P C -0.718 176.408 177.300 -0.291 0.000 1.240 7 P CA -0.297 62.335 63.100 -0.780 0.000 0.798 7 P CB 1.328 32.751 31.700 -0.462 0.000 0.979 8 S N 1.085 116.703 115.700 -0.138 0.000 2.586 8 S HA 0.142 4.612 4.470 -0.000 0.000 0.296 8 S C 0.042 174.651 174.600 0.015 0.000 1.120 8 S CA -0.351 57.819 58.200 -0.051 0.000 0.927 8 S CB 0.831 63.998 63.200 -0.054 0.000 1.114 8 S HN 0.278 nan 8.310 nan 0.000 0.453 9 V N 5.838 125.767 119.914 0.025 0.000 2.878 9 V HA 0.183 4.303 4.120 -0.000 0.000 0.250 9 V C 1.803 177.925 176.094 0.047 0.000 1.075 9 V CA 1.604 63.935 62.300 0.051 0.000 1.096 9 V CB -0.186 31.665 31.823 0.046 0.000 0.724 9 V HN 0.852 nan 8.190 nan 0.000 0.467 10 L N 1.505 122.745 121.223 0.028 0.000 2.017 10 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 10 L C 2.497 179.385 176.870 0.030 0.000 1.073 10 L CA 2.213 57.068 54.840 0.025 0.000 0.745 10 L CB -1.019 41.047 42.059 0.012 0.000 0.894 10 L HN 0.340 nan 8.230 nan 0.000 0.432 11 K N -0.344 120.073 120.400 0.028 0.000 2.217 11 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 11 K C 2.069 178.707 176.600 0.063 0.000 1.051 11 K CA 1.238 57.541 56.287 0.028 0.000 0.952 11 K CB -0.174 32.337 32.500 0.018 0.000 0.736 11 K HN 0.490 nan 8.250 nan 0.000 0.453 12 R N 1.899 122.466 120.500 0.112 0.000 2.061 12 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 12 R C 1.604 178.024 176.300 0.199 0.000 1.140 12 R CA 2.067 58.298 56.100 0.219 0.000 0.940 12 R CB -0.671 29.748 30.300 0.198 0.000 0.839 12 R HN 0.186 nan 8.270 nan 0.000 0.429 13 N N -0.074 118.700 118.700 0.123 0.000 2.223 13 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 13 N C 1.949 177.497 175.510 0.063 0.000 1.016 13 N CA 1.103 54.214 53.050 0.102 0.000 0.863 13 N CB -0.115 38.419 38.487 0.079 0.000 0.983 13 N HN 0.295 nan 8.380 nan 0.000 0.429 14 R N 0.376 120.895 120.500 0.030 0.000 2.115 14 R HA 0.039 4.378 4.340 -0.000 0.000 0.230 14 R C 1.852 178.113 176.300 -0.065 0.000 1.111 14 R CA 1.019 57.115 56.100 -0.006 0.000 0.976 14 R CB 0.068 30.361 30.300 -0.011 0.000 0.870 14 R HN 0.180 nan 8.270 nan 0.000 0.445 15 S N -0.805 114.807 115.700 -0.146 0.000 2.412 15 S HA -0.002 4.468 4.470 -0.000 0.000 0.223 15 S C 0.860 175.173 174.600 -0.477 0.000 1.048 15 S CA 0.676 58.641 58.200 -0.392 0.000 0.954 15 S CB 0.149 62.957 63.200 -0.654 0.000 0.840 15 S HN 0.490 nan 8.310 nan 0.000 0.503 16 H N 0.423 119.510 119.070 0.028 0.000 2.893 16 H HA 0.449 5.004 4.556 -0.000 0.000 0.270 16 H C 1.148 176.492 175.328 0.028 0.000 1.095 16 H CA -0.226 55.835 56.048 0.021 0.000 1.186 16 H CB -0.350 29.427 29.762 0.026 0.000 1.562 16 H HN 0.312 nan 8.280 nan 0.000 0.536 17 G N 0.017 108.894 108.800 0.128 0.000 2.750 17 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.250 17 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.250 17 G C 0.666 175.646 174.900 0.134 0.000 1.230 17 G CA -0.234 44.948 45.100 0.137 0.000 0.883 17 G HN 0.309 nan 8.290 nan 0.000 0.573 18 F N 0.505 120.477 119.950 0.035 0.000 2.051 18 F HA -0.098 4.429 4.527 -0.000 0.000 0.296 18 F C 2.966 178.776 175.800 0.018 0.000 1.122 18 F CA 2.020 60.035 58.000 0.025 0.000 1.201 18 F CB -0.095 38.917 39.000 0.020 0.000 0.978 18 F HN 0.410 nan 8.300 nan 0.000 0.472 19 R N 0.329 121.064 120.500 0.391 0.000 2.105 19 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 19 R C 2.345 178.681 176.300 0.060 0.000 1.135 19 R CA 1.303 57.562 56.100 0.263 0.000 0.967 19 R CB -1.053 29.373 30.300 0.210 0.000 0.861 19 R HN 0.420 nan 8.270 nan 0.000 0.442 20 A N 1.172 124.012 122.820 0.034 0.000 1.968 20 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 20 A C 2.162 179.714 177.584 -0.053 0.000 1.169 20 A CA 1.034 53.065 52.037 -0.011 0.000 0.638 20 A CB -0.310 18.681 19.000 -0.014 0.000 0.812 20 A HN 0.164 nan 8.150 nan 0.000 0.446 21 R N -1.529 118.918 120.500 -0.088 0.000 2.115 21 R HA -0.006 4.334 4.340 -0.000 0.000 0.230 21 R C 1.810 177.994 176.300 -0.194 0.000 1.111 21 R CA 1.688 57.705 56.100 -0.139 0.000 0.976 21 R CB -0.258 29.934 30.300 -0.181 0.000 0.870 21 R HN 0.413 nan 8.270 nan 0.000 0.445 22 M N -0.720 118.730 119.600 -0.251 0.000 2.618 22 M HA 0.223 4.703 4.480 -0.000 0.000 0.240 22 M C 0.920 177.169 176.300 -0.084 0.000 1.123 22 M CA 0.547 55.711 55.300 -0.226 0.000 1.060 22 M CB 0.709 33.153 32.600 -0.260 0.000 1.535 22 M HN 0.171 nan 8.290 nan 0.000 0.507 23 A N -1.290 121.495 122.820 -0.058 0.000 2.337 23 A HA 0.364 4.684 4.320 -0.000 0.000 0.227 23 A C 0.619 178.188 177.584 -0.025 0.000 1.259 23 A CA 0.337 52.359 52.037 -0.024 0.000 0.870 23 A CB -0.128 18.865 19.000 -0.012 0.000 0.927 23 A HN 0.361 nan 8.150 nan 0.000 0.497 24 T N -1.784 112.748 114.554 -0.036 0.000 3.225 24 T HA 0.300 4.650 4.350 -0.000 0.000 0.356 24 T C 0.542 175.222 174.700 -0.034 0.000 1.460 24 T CA -0.316 61.766 62.100 -0.030 0.000 1.126 24 T CB 1.313 70.162 68.868 -0.030 0.000 1.321 24 T HN 0.095 nan 8.240 nan 0.000 0.478 25 K N 3.375 123.760 120.400 -0.025 0.000 2.049 25 K HA -0.147 4.173 4.320 -0.000 0.000 0.219 25 K C 1.611 178.193 176.600 -0.029 0.000 1.056 25 K CA 2.841 59.114 56.287 -0.023 0.000 0.946 25 K CB -0.559 31.931 32.500 -0.017 0.000 0.723 25 K HN 0.689 nan 8.250 nan 0.000 0.453 26 N N -1.219 117.465 118.700 -0.027 0.000 2.396 26 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 26 N C 1.642 177.130 175.510 -0.037 0.000 1.028 26 N CA 0.533 53.566 53.050 -0.027 0.000 0.893 26 N CB -0.123 38.352 38.487 -0.020 0.000 0.967 26 N HN 0.429 nan 8.380 nan 0.000 0.440 27 G N 1.444 110.215 108.800 -0.048 0.000 2.414 27 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 27 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 27 G C 1.479 176.323 174.900 -0.093 0.000 1.188 27 G CA 0.315 45.374 45.100 -0.070 0.000 0.783 27 G HN 0.199 nan 8.290 nan 0.000 0.537 28 R N 0.077 120.521 120.500 -0.093 0.000 2.139 28 R HA -0.119 4.221 4.340 -0.000 0.000 0.243 28 R C 2.742 179.001 176.300 -0.069 0.000 1.145 28 R CA 1.535 57.577 56.100 -0.097 0.000 0.976 28 R CB -0.293 29.965 30.300 -0.069 0.000 0.866 28 R HN 0.461 nan 8.270 nan 0.000 0.449 29 Q N -0.040 119.730 119.800 -0.050 0.000 2.167 29 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 29 Q C 2.192 178.172 176.000 -0.034 0.000 0.970 29 Q CA 1.099 56.881 55.803 -0.034 0.000 0.855 29 Q CB 0.134 28.857 28.738 -0.025 0.000 0.911 29 Q HN 0.205 nan 8.270 nan 0.000 0.438 30 V N 1.195 121.084 119.914 -0.042 0.000 2.295 30 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 30 V C 2.207 178.276 176.094 -0.042 0.000 1.049 30 V CA 1.585 63.864 62.300 -0.036 0.000 1.024 30 V CB -0.484 31.316 31.823 -0.038 0.000 0.648 30 V HN 0.349 nan 8.190 nan 0.000 0.447 31 L N -0.128 121.054 121.223 -0.068 0.000 2.046 31 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 31 L C 2.778 179.627 176.870 -0.034 0.000 1.077 31 L CA 1.452 56.252 54.840 -0.067 0.000 0.747 31 L CB -0.930 41.052 42.059 -0.127 0.000 0.896 31 L HN 0.366 nan 8.230 nan 0.000 0.432 32 A N 0.551 123.351 122.820 -0.033 0.000 1.869 32 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 32 A C 2.383 179.961 177.584 -0.011 0.000 1.203 32 A CA 2.101 54.127 52.037 -0.017 0.000 0.638 32 A CB -0.673 18.317 19.000 -0.017 0.000 0.831 32 A HN 0.342 nan 8.150 nan 0.000 0.450 33 R N -1.037 119.455 120.500 -0.013 0.000 2.094 33 R HA -0.188 4.151 4.340 -0.000 0.000 0.239 33 R C 2.562 178.859 176.300 -0.005 0.000 1.137 33 R CA 1.945 58.040 56.100 -0.009 0.000 0.943 33 R CB -0.400 29.894 30.300 -0.010 0.000 0.850 33 R HN 0.525 nan 8.270 nan 0.000 0.433 34 R N 0.226 120.722 120.500 -0.006 0.000 2.070 34 R HA -0.060 4.280 4.340 -0.000 0.000 0.233 34 R C 2.479 178.782 176.300 0.005 0.000 1.137 34 R CA 1.329 57.429 56.100 -0.001 0.000 0.945 34 R CB -0.249 30.051 30.300 0.000 0.000 0.845 34 R HN 0.190 nan 8.270 nan 0.000 0.430 35 R N 0.052 120.556 120.500 0.007 0.000 2.119 35 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 35 R C 2.248 178.554 176.300 0.009 0.000 1.146 35 R CA 1.699 57.807 56.100 0.014 0.000 0.962 35 R CB -0.445 29.866 30.300 0.017 0.000 0.863 35 R HN 0.265 nan 8.270 nan 0.000 0.442 36 A N 1.036 123.859 122.820 0.005 0.000 1.930 36 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 36 A C 2.073 179.659 177.584 0.003 0.000 1.175 36 A CA 1.360 53.399 52.037 0.003 0.000 0.627 36 A CB -0.314 18.686 19.000 0.001 0.000 0.815 36 A HN 0.232 nan 8.150 nan 0.000 0.443 37 K N -1.433 118.968 120.400 0.002 0.000 2.057 37 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 37 K C 1.109 177.710 176.600 0.002 0.000 1.049 37 K CA 1.383 57.671 56.287 0.001 0.000 0.931 37 K CB -0.254 32.245 32.500 -0.001 0.000 0.714 37 K HN 0.772 nan 8.250 nan 0.000 0.440 38 G N 0.365 109.168 108.800 0.005 0.000 2.159 38 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.170 38 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.170 38 G C -0.395 174.509 174.900 0.007 0.000 1.007 38 G CA -0.054 45.050 45.100 0.006 0.000 0.672 38 G HN 0.245 nan 8.290 nan 0.000 0.507 39 R N 0.465 120.969 120.500 0.007 0.000 2.619 39 R HA 0.426 4.766 4.340 -0.000 0.000 0.268 39 R C 1.745 178.053 176.300 0.012 0.000 0.990 39 R CA 1.248 57.353 56.100 0.007 0.000 1.092 39 R CB 0.484 30.788 30.300 0.008 0.000 0.935 39 R HN 0.651 nan 8.270 nan 0.000 0.415 40 A N 4.325 127.151 122.820 0.010 0.000 2.123 40 A HA 0.083 4.402 4.320 -0.000 0.000 0.214 40 A C 0.174 177.770 177.584 0.019 0.000 1.152 40 A CA 0.824 52.869 52.037 0.013 0.000 0.728 40 A CB 0.118 19.122 19.000 0.008 0.000 0.814 40 A HN 0.578 nan 8.150 nan 0.000 0.464 41 R N 0.561 121.073 120.500 0.020 0.000 2.472 41 R HA 0.318 4.658 4.340 -0.000 0.000 0.294 41 R C -0.063 176.259 176.300 0.037 0.000 1.243 41 R CA -0.633 55.485 56.100 0.029 0.000 1.023 41 R CB 0.957 31.269 30.300 0.019 0.000 1.157 41 R HN 0.100 nan 8.270 nan 0.000 0.530 42 L N 0.656 121.914 121.223 0.057 0.000 2.127 42 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 42 L C 1.775 178.682 176.870 0.061 0.000 1.089 42 L CA 2.188 57.065 54.840 0.060 0.000 0.757 42 L CB -1.096 41.021 42.059 0.098 0.000 0.899 42 L HN 0.690 nan 8.230 nan 0.000 0.434 43 T N -6.152 108.454 114.554 0.087 0.000 3.507 43 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 43 T C 0.360 175.108 174.700 0.081 0.000 0.976 43 T CA 0.196 62.356 62.100 0.100 0.000 1.096 43 T CB 1.461 70.440 68.868 0.185 0.000 1.168 43 T HN -0.167 nan 8.240 nan 0.000 0.463 44 V N 1.214 121.174 119.914 0.077 0.000 2.888 44 V HA 0.229 4.349 4.120 -0.000 0.000 0.422 44 V C -0.747 175.389 176.094 0.070 0.000 0.683 44 V CA -0.081 62.255 62.300 0.060 0.000 1.952 44 V CB -0.281 31.576 31.823 0.056 0.000 2.454 44 V HN 0.922 nan 8.190 nan 0.000 0.484 45 S N 3.551 119.280 115.700 0.049 0.000 3.121 45 S HA 0.598 5.068 4.470 -0.000 0.000 0.324 45 S C -0.198 174.418 174.600 0.027 0.000 1.192 45 S CA -0.618 57.605 58.200 0.039 0.000 0.937 45 S CB 1.698 64.914 63.200 0.026 0.000 1.336 45 S HN 0.819 nan 8.310 nan 0.000 0.664 46 K N 0.000 120.410 120.400 0.016 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.294 56.287 0.012 0.000 0.838 46 K CB 0.000 32.502 32.500 0.004 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543