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 3ofr_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 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 4.008 124.413 120.400 0.008 0.000 2.437 2 K HA 0.109 4.429 4.320 -0.000 0.000 0.277 2 K C -0.455 176.154 176.600 0.015 0.000 1.073 2 K CA 0.437 56.729 56.287 0.007 0.000 1.105 2 K CB 0.474 32.975 32.500 0.001 0.000 0.881 2 K HN 0.553 nan 8.250 nan 0.000 0.475 3 R N 1.542 122.056 120.500 0.023 0.000 2.607 3 R HA 0.093 4.433 4.340 -0.000 0.000 0.261 3 R C 1.442 177.771 176.300 0.048 0.000 1.051 3 R CA 0.099 56.222 56.100 0.039 0.000 1.110 3 R CB 1.280 31.612 30.300 0.053 0.000 1.158 3 R HN 0.897 nan 8.270 nan 0.000 0.543 4 T N -1.711 112.885 114.554 0.071 0.000 2.904 4 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 4 T C 0.908 175.684 174.700 0.127 0.000 1.059 4 T CA 0.635 62.783 62.100 0.082 0.000 1.137 4 T CB -0.114 68.805 68.868 0.085 0.000 0.879 4 T HN 0.419 nan 8.240 nan 0.000 0.467 5 F N 3.419 123.376 119.950 0.012 0.000 2.405 5 F HA 0.405 4.932 4.527 0.000 0.000 0.358 5 F C -0.287 175.522 175.800 0.014 0.000 1.151 5 F CA -1.074 56.935 58.000 0.015 0.000 1.161 5 F CB 0.356 39.364 39.000 0.013 0.000 1.245 5 F HN 0.013 nan 8.300 nan 0.000 0.545 6 Q N 8.297 127.782 119.800 -0.525 0.000 2.368 6 Q HA 0.345 4.685 4.340 -0.000 0.000 0.263 6 Q C -2.291 173.243 176.000 -0.775 0.000 1.009 6 Q CA -2.107 53.392 55.803 -0.507 0.000 0.818 6 Q CB 1.229 29.828 28.738 -0.232 0.000 1.239 6 Q HN 0.489 nan 8.270 nan 0.000 0.464 7 P HA 0.249 nan 4.420 nan 0.000 0.274 7 P C -0.636 176.505 177.300 -0.264 0.000 1.231 7 P CA -0.270 62.408 63.100 -0.703 0.000 0.790 7 P CB 1.198 32.699 31.700 -0.332 0.000 0.951 8 S N 1.088 116.724 115.700 -0.107 0.000 2.511 8 S HA 0.082 4.551 4.470 -0.000 0.000 0.283 8 S C 0.277 174.889 174.600 0.020 0.000 1.078 8 S CA -0.405 57.771 58.200 -0.040 0.000 0.994 8 S CB 0.545 63.712 63.200 -0.054 0.000 1.171 8 S HN 0.265 nan 8.310 nan 0.000 0.444 9 V N 6.319 126.251 119.914 0.030 0.000 2.358 9 V HA -0.000 4.120 4.120 -0.000 0.000 0.246 9 V C 1.998 178.115 176.094 0.038 0.000 1.047 9 V CA 2.426 64.756 62.300 0.050 0.000 1.035 9 V CB -0.746 31.105 31.823 0.047 0.000 0.658 9 V HN 0.912 nan 8.190 nan 0.000 0.452 10 L N 0.996 122.230 121.223 0.019 0.000 2.012 10 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 10 L C 2.618 179.490 176.870 0.003 0.000 1.073 10 L CA 2.461 57.307 54.840 0.010 0.000 0.748 10 L CB -0.896 41.164 42.059 0.002 0.000 0.891 10 L HN 0.330 nan 8.230 nan 0.000 0.431 11 K N -0.607 119.792 120.400 -0.003 0.000 2.211 11 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 11 K C 2.157 178.747 176.600 -0.016 0.000 1.050 11 K CA 1.307 57.584 56.287 -0.018 0.000 0.945 11 K CB -0.226 32.261 32.500 -0.021 0.000 0.732 11 K HN 0.443 nan 8.250 nan 0.000 0.451 12 R N 2.086 122.611 120.500 0.040 0.000 2.070 12 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 12 R C 1.575 177.914 176.300 0.065 0.000 1.138 12 R CA 2.301 58.466 56.100 0.109 0.000 0.936 12 R CB -0.482 29.917 30.300 0.164 0.000 0.839 12 R HN 0.209 nan 8.270 nan 0.000 0.429 13 N N -0.402 118.332 118.700 0.056 0.000 2.223 13 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 13 N C 1.924 177.438 175.510 0.006 0.000 1.016 13 N CA 1.219 54.300 53.050 0.052 0.000 0.863 13 N CB -0.083 38.436 38.487 0.054 0.000 0.983 13 N HN 0.281 nan 8.380 nan 0.000 0.429 14 R N 0.230 120.712 120.500 -0.030 0.000 2.115 14 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 14 R C 2.005 178.243 176.300 -0.104 0.000 1.100 14 R CA 0.785 56.857 56.100 -0.047 0.000 0.980 14 R CB 0.038 30.312 30.300 -0.042 0.000 0.875 14 R HN 0.128 nan 8.270 nan 0.000 0.445 15 S N -0.632 114.938 115.700 -0.218 0.000 2.348 15 S HA -0.066 4.404 4.470 -0.000 0.000 0.219 15 S C 1.058 175.430 174.600 -0.380 0.000 1.033 15 S CA 1.057 59.003 58.200 -0.422 0.000 0.974 15 S CB 0.035 62.729 63.200 -0.843 0.000 0.868 15 S HN 0.508 nan 8.310 nan 0.000 0.459 16 H N -0.339 118.748 119.070 0.028 0.000 3.170 16 H HA 0.384 4.940 4.556 -0.000 0.000 0.264 16 H C 1.196 176.543 175.328 0.032 0.000 1.113 16 H CA -0.138 55.925 56.048 0.024 0.000 1.194 16 H CB -0.021 29.760 29.762 0.031 0.000 1.553 16 H HN 0.333 nan 8.280 nan 0.000 0.538 17 G N 0.151 109.020 108.800 0.115 0.000 2.771 17 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.242 17 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.242 17 G C 0.663 175.640 174.900 0.128 0.000 1.233 17 G CA -0.143 45.032 45.100 0.125 0.000 0.858 17 G HN 0.351 nan 8.290 nan 0.000 0.591 18 F N 0.536 120.506 119.950 0.034 0.000 2.069 18 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 18 F C 2.955 178.767 175.800 0.019 0.000 1.113 18 F CA 2.058 60.073 58.000 0.025 0.000 1.214 18 F CB 0.034 39.046 39.000 0.019 0.000 0.978 18 F HN 0.408 nan 8.300 nan 0.000 0.474 19 R N 0.320 120.923 120.500 0.172 0.000 2.096 19 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 19 R C 2.379 178.648 176.300 -0.052 0.000 1.127 19 R CA 1.191 57.330 56.100 0.065 0.000 0.968 19 R CB -0.996 29.380 30.300 0.126 0.000 0.861 19 R HN 0.424 nan 8.270 nan 0.000 0.440 20 A N 1.251 124.053 122.820 -0.030 0.000 1.898 20 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 20 A C 2.198 179.736 177.584 -0.078 0.000 1.181 20 A CA 1.161 53.172 52.037 -0.043 0.000 0.620 20 A CB -0.340 18.643 19.000 -0.027 0.000 0.819 20 A HN 0.132 nan 8.150 nan 0.000 0.442 21 R N -1.685 118.750 120.500 -0.108 0.000 2.073 21 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 21 R C 1.937 178.115 176.300 -0.203 0.000 1.134 21 R CA 1.740 57.759 56.100 -0.135 0.000 0.952 21 R CB -0.348 29.860 30.300 -0.154 0.000 0.850 21 R HN 0.394 nan 8.270 nan 0.000 0.433 22 M N -0.227 119.169 119.600 -0.340 0.000 2.706 22 M HA 0.037 4.517 4.480 -0.000 0.000 0.251 22 M C 1.113 177.313 176.300 -0.167 0.000 1.070 22 M CA 0.763 55.847 55.300 -0.361 0.000 1.073 22 M CB -0.140 32.129 32.600 -0.553 0.000 1.449 22 M HN 0.224 nan 8.290 nan 0.000 0.531 23 A N -2.030 120.719 122.820 -0.118 0.000 2.308 23 A HA 0.316 4.636 4.320 -0.000 0.000 0.217 23 A C 0.915 178.470 177.584 -0.049 0.000 1.216 23 A CA 0.628 52.626 52.037 -0.065 0.000 0.864 23 A CB 0.046 19.017 19.000 -0.048 0.000 0.902 23 A HN 0.407 nan 8.150 nan 0.000 0.499 24 T N -2.130 112.391 114.554 -0.055 0.000 3.012 24 T HA 0.348 4.698 4.350 -0.000 0.000 0.330 24 T C 0.509 175.186 174.700 -0.039 0.000 1.321 24 T CA -0.182 61.895 62.100 -0.039 0.000 1.067 24 T CB 1.539 70.388 68.868 -0.032 0.000 1.235 24 T HN 0.043 nan 8.240 nan 0.000 0.479 25 K N 3.138 123.521 120.400 -0.028 0.000 2.107 25 K HA -0.130 4.189 4.320 -0.000 0.000 0.211 25 K C 1.683 178.267 176.600 -0.027 0.000 1.049 25 K CA 2.684 58.956 56.287 -0.025 0.000 0.927 25 K CB -0.358 32.132 32.500 -0.017 0.000 0.714 25 K HN 0.656 nan 8.250 nan 0.000 0.452 26 N N -1.402 117.284 118.700 -0.024 0.000 2.251 26 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 26 N C 1.789 177.283 175.510 -0.028 0.000 1.019 26 N CA 0.810 53.848 53.050 -0.021 0.000 0.862 26 N CB -0.188 38.291 38.487 -0.014 0.000 0.992 26 N HN 0.398 nan 8.380 nan 0.000 0.429 27 G N 1.469 110.248 108.800 -0.036 0.000 2.462 27 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 27 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 27 G C 1.607 176.464 174.900 -0.071 0.000 1.121 27 G CA 0.359 45.430 45.100 -0.048 0.000 0.758 27 G HN 0.243 nan 8.290 nan 0.000 0.559 28 R N -0.274 120.182 120.500 -0.072 0.000 2.115 28 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 28 R C 2.747 179.017 176.300 -0.050 0.000 1.100 28 R CA 1.001 57.054 56.100 -0.079 0.000 0.980 28 R CB -0.181 30.078 30.300 -0.068 0.000 0.875 28 R HN 0.468 nan 8.270 nan 0.000 0.445 29 Q N -0.002 119.777 119.800 -0.034 0.000 2.167 29 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 29 Q C 2.125 178.113 176.000 -0.020 0.000 0.970 29 Q CA 1.179 56.968 55.803 -0.022 0.000 0.855 29 Q CB 0.077 28.805 28.738 -0.016 0.000 0.911 29 Q HN 0.159 nan 8.270 nan 0.000 0.438 30 V N 1.288 121.188 119.914 -0.025 0.000 2.295 30 V HA -0.268 3.851 4.120 -0.000 0.000 0.246 30 V C 2.199 178.283 176.094 -0.017 0.000 1.049 30 V CA 1.570 63.859 62.300 -0.018 0.000 1.024 30 V CB -0.526 31.286 31.823 -0.019 0.000 0.648 30 V HN 0.369 nan 8.190 nan 0.000 0.447 31 L N 0.029 121.233 121.223 -0.033 0.000 2.083 31 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 31 L C 2.713 179.583 176.870 0.000 0.000 1.083 31 L CA 1.461 56.290 54.840 -0.018 0.000 0.752 31 L CB -0.801 41.227 42.059 -0.052 0.000 0.899 31 L HN 0.388 nan 8.230 nan 0.000 0.433 32 A N 0.086 122.901 122.820 -0.008 0.000 1.933 32 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 32 A C 2.396 179.983 177.584 0.004 0.000 1.175 32 A CA 1.281 53.318 52.037 0.000 0.000 0.628 32 A CB -0.350 18.647 19.000 -0.005 0.000 0.814 32 A HN 0.337 nan 8.150 nan 0.000 0.444 33 R N -0.643 119.858 120.500 0.001 0.000 2.075 33 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 33 R C 2.358 178.661 176.300 0.004 0.000 1.114 33 R CA 1.274 57.374 56.100 0.001 0.000 0.972 33 R CB -0.288 30.011 30.300 -0.002 0.000 0.869 33 R HN 0.533 nan 8.270 nan 0.000 0.437 34 R N 0.387 120.891 120.500 0.007 0.000 2.090 34 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 34 R C 2.319 178.629 176.300 0.016 0.000 1.110 34 R CA 0.679 56.786 56.100 0.011 0.000 0.973 34 R CB -0.232 30.077 30.300 0.015 0.000 0.869 34 R HN 0.139 nan 8.270 nan 0.000 0.440 35 R N 0.944 121.457 120.500 0.021 0.000 2.091 35 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 35 R C 2.390 178.699 176.300 0.016 0.000 1.136 35 R CA 1.517 57.631 56.100 0.024 0.000 0.959 35 R CB -0.478 29.840 30.300 0.030 0.000 0.856 35 R HN 0.237 nan 8.270 nan 0.000 0.437 36 A N 1.570 124.397 122.820 0.011 0.000 1.865 36 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 36 A C 2.051 179.638 177.584 0.006 0.000 1.191 36 A CA 1.615 53.657 52.037 0.008 0.000 0.623 36 A CB -0.414 18.589 19.000 0.005 0.000 0.826 36 A HN 0.236 nan 8.150 nan 0.000 0.444 37 K N -0.675 119.728 120.400 0.005 0.000 2.574 37 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 37 K C 0.885 177.487 176.600 0.004 0.000 1.035 37 K CA 0.746 57.035 56.287 0.003 0.000 0.982 37 K CB -0.608 31.893 32.500 0.001 0.000 0.795 37 K HN 0.766 nan 8.250 nan 0.000 0.491 38 G N 1.819 110.623 108.800 0.007 0.000 2.249 38 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 38 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 38 G C -0.183 174.721 174.900 0.008 0.000 1.036 38 G CA 0.466 45.570 45.100 0.008 0.000 0.824 38 G HN 0.324 nan 8.290 nan 0.000 0.504 39 R N -0.346 120.160 120.500 0.009 0.000 2.698 39 R HA 0.489 4.829 4.340 -0.000 0.000 0.266 39 R C 1.660 177.966 176.300 0.011 0.000 1.026 39 R CA 1.088 57.194 56.100 0.009 0.000 1.102 39 R CB 0.398 30.704 30.300 0.011 0.000 0.978 39 R HN 0.594 nan 8.270 nan 0.000 0.436 40 A N 4.001 126.826 122.820 0.008 0.000 1.997 40 A HA 0.134 4.454 4.320 -0.000 0.000 0.212 40 A C 0.510 178.101 177.584 0.012 0.000 1.178 40 A CA 0.624 52.666 52.037 0.008 0.000 0.698 40 A CB 0.167 19.169 19.000 0.003 0.000 0.842 40 A HN 0.543 nan 8.150 nan 0.000 0.458 41 R N 0.777 121.285 120.500 0.013 0.000 2.575 41 R HA 0.292 4.631 4.340 -0.000 0.000 0.281 41 R C 0.370 176.689 176.300 0.032 0.000 1.272 41 R CA -0.537 55.574 56.100 0.019 0.000 1.417 41 R CB 0.532 30.839 30.300 0.011 0.000 1.121 41 R HN 0.233 nan 8.270 nan 0.000 0.583 42 L N 0.915 122.169 121.223 0.050 0.000 2.064 42 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 42 L C 1.298 178.219 176.870 0.085 0.000 1.077 42 L CA 2.348 57.234 54.840 0.077 0.000 0.766 42 L CB -0.605 41.530 42.059 0.127 0.000 0.890 42 L HN 0.671 nan 8.230 nan 0.000 0.435 43 T N -5.130 109.482 114.554 0.097 0.000 2.310 43 T HA 0.580 4.930 4.350 -0.000 0.000 0.157 43 T C -0.215 174.529 174.700 0.073 0.000 0.772 43 T CA 0.178 62.338 62.100 0.101 0.000 0.860 43 T CB 1.094 70.066 68.868 0.173 0.000 2.770 43 T HN -0.149 nan 8.240 nan 0.000 0.373 44 V N 1.416 121.383 119.914 0.087 0.000 2.903 44 V HA 0.741 4.861 4.120 -0.000 0.000 0.289 44 V C -0.869 175.266 176.094 0.070 0.000 1.355 44 V CA -0.402 61.938 62.300 0.067 0.000 0.953 44 V CB 1.192 33.060 31.823 0.075 0.000 1.102 44 V HN 1.397 nan 8.190 nan 0.000 0.435 45 S N 2.008 117.735 115.700 0.045 0.000 2.815 45 S HA 0.617 5.087 4.470 -0.000 0.000 0.296 45 S C -0.547 174.065 174.600 0.020 0.000 1.224 45 S CA -0.935 57.285 58.200 0.033 0.000 0.938 45 S CB 1.637 64.845 63.200 0.013 0.000 1.285 45 S HN 0.802 nan 8.310 nan 0.000 0.549 46 K N 0.000 120.405 120.400 0.009 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.291 56.287 0.006 0.000 0.838 46 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543