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 1kmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARQENPcGPc SERRKHLFVQ DPQTcKcScK NTDSRcKARQ LELNERTcRc DATA SEQUENCE DKPRR 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 R N -1.189 119.311 120.500 0.001 0.000 2.189 2 R HA 0.199 4.539 4.340 0.001 0.000 0.203 2 R C 0.892 177.193 176.300 0.001 0.000 1.012 2 R CA 1.682 57.782 56.100 0.001 0.000 1.015 2 R CB 0.386 30.687 30.300 0.002 0.000 0.938 2 R HN 0.455 8.726 8.270 0.001 0.000 0.472 3 Q N -2.569 117.232 119.800 0.000 0.000 1.782 3 Q HA -0.039 4.302 4.340 0.000 0.000 0.147 3 Q C -1.470 174.530 176.000 -0.001 0.000 0.546 3 Q CA -0.386 55.417 55.803 0.000 0.000 0.849 3 Q CB 1.513 30.251 28.738 0.000 0.000 0.972 3 Q HN -0.228 8.042 8.270 0.000 0.000 0.242 4 E N 1.082 121.281 120.200 -0.001 0.000 2.807 4 E HA -0.165 4.183 4.350 -0.002 0.000 0.169 4 E C -2.206 174.393 176.600 -0.003 0.000 1.548 4 E CA 0.913 57.311 56.400 -0.002 0.000 0.697 4 E CB -1.324 28.374 29.700 -0.002 0.000 1.106 4 E HN 0.207 8.566 8.360 -0.001 0.000 0.382 5 N N 0.900 119.598 118.700 -0.004 0.000 2.710 5 N HA 0.215 4.952 4.740 -0.005 0.000 0.244 5 N C -2.770 172.736 175.510 -0.007 0.000 1.321 5 N CA -1.965 51.082 53.050 -0.005 0.000 0.758 5 N CB -0.464 38.020 38.487 -0.004 0.000 1.284 5 N HN -0.288 8.089 8.380 -0.004 0.000 0.530 6 P HA 0.031 4.444 4.420 -0.012 0.000 0.267 6 P C -0.502 176.789 177.300 -0.015 0.000 1.205 6 P CA -0.416 62.677 63.100 -0.012 0.000 0.765 6 P CB 0.581 32.274 31.700 -0.012 0.000 0.828 7 c N 1.581 120.170 118.600 -0.019 0.000 2.382 7 c HA 0.194 4.751 4.570 -0.022 0.000 0.327 7 c C 0.622 174.692 174.090 -0.033 0.000 1.250 7 c CA -0.728 55.587 56.329 -0.024 0.000 1.707 7 c CB 1.457 43.953 42.510 -0.024 0.000 2.272 7 c HN 0.073 8.292 8.230 -0.018 0.000 0.506 8 G N 2.647 111.424 108.800 -0.037 0.000 2.432 8 G HA2 0.182 4.118 3.960 -0.041 0.000 0.257 8 G HA3 0.182 4.116 3.960 -0.043 0.000 0.257 8 G C -2.171 172.690 174.900 -0.065 0.000 1.238 8 G CA -1.009 44.064 45.100 -0.046 0.000 0.838 8 G HN 0.143 8.412 8.290 -0.034 0.000 0.547 9 P HA -0.098 4.257 4.420 -0.109 0.000 0.264 9 P C -0.843 176.372 177.300 -0.141 0.000 1.179 9 P CA -0.110 62.927 63.100 -0.104 0.000 0.763 9 P CB 0.512 32.156 31.700 -0.094 0.000 0.806 10 c N 2.326 120.799 118.600 -0.212 0.000 3.096 10 c HA 0.039 4.476 4.570 -0.221 0.000 0.284 10 c C 0.975 174.843 174.090 -0.369 0.000 1.379 10 c CA 0.896 57.041 56.329 -0.306 0.000 1.686 10 c CB -0.736 41.512 42.510 -0.436 0.000 2.129 10 c HN 0.540 8.639 8.230 -0.218 0.000 0.586 11 S N 0.219 115.609 115.700 -0.516 0.000 2.495 11 S HA -0.096 4.184 4.470 -0.316 0.000 0.273 11 S C -0.195 174.295 174.600 -0.183 0.000 1.156 11 S CA 0.111 58.078 58.200 -0.389 0.000 1.032 11 S CB 1.165 64.075 63.200 -0.482 0.000 1.160 11 S HN -0.206 7.747 8.310 -0.594 0.000 0.489 12 E N 0.516 120.661 120.200 -0.092 0.000 3.312 12 E HA 0.177 4.486 4.350 -0.070 0.000 0.178 12 E C 1.088 177.672 176.600 -0.026 0.000 1.204 12 E CA 0.690 57.059 56.400 -0.053 0.000 1.335 12 E CB 0.688 30.372 29.700 -0.027 0.000 1.680 12 E HN 0.309 8.638 8.360 -0.052 0.000 0.503 13 R N -0.092 120.416 120.500 0.015 0.000 2.102 13 R HA 0.075 4.433 4.340 0.030 0.000 0.208 13 R C 1.879 178.231 176.300 0.086 0.000 1.131 13 R CA 0.785 56.911 56.100 0.043 0.000 1.054 13 R CB 0.779 31.108 30.300 0.050 0.000 0.954 13 R HN 0.223 8.509 8.270 0.026 0.000 0.465 14 R N -0.346 120.227 120.500 0.121 0.000 4.518 14 R HA 0.125 4.593 4.340 0.212 0.000 0.243 14 R C -0.345 176.123 176.300 0.280 0.000 1.720 14 R CA -0.265 55.946 56.100 0.185 0.000 1.526 14 R CB -1.336 29.056 30.300 0.152 0.000 1.425 14 R HN 0.291 8.626 8.270 0.109 0.000 0.787 15 K N -1.522 118.969 120.400 0.152 0.000 2.361 15 K HA 0.047 4.644 4.320 0.462 0.000 0.196 15 K C 0.701 177.428 176.600 0.212 0.000 1.039 15 K CA 1.558 57.952 56.287 0.179 0.000 1.001 15 K CB 0.102 32.526 32.500 -0.125 0.000 0.795 15 K HN -0.509 7.685 8.250 0.030 0.074 0.495 16 H N 0.821 120.000 119.070 0.181 0.000 2.457 16 H HA -0.243 4.378 4.556 0.108 0.000 0.297 16 H C 1.373 176.762 175.328 0.101 0.000 1.092 16 H CA 3.546 59.664 56.048 0.117 0.000 1.309 16 H CB -0.358 29.442 29.762 0.063 0.000 1.382 16 H HN 0.171 8.449 8.280 0.057 0.036 0.535 17 L N -2.734 118.594 121.223 0.175 0.000 2.465 17 L HA -0.169 4.166 4.340 -0.008 0.000 0.224 17 L C -0.507 176.270 176.870 -0.155 0.000 1.145 17 L CA 0.962 55.773 54.840 -0.049 0.000 0.834 17 L CB -1.274 40.661 42.059 -0.207 0.000 0.944 17 L HN -0.249 8.081 8.230 0.223 0.034 0.451 18 F N -3.159 116.801 119.950 0.018 0.000 2.380 18 F HA 0.044 4.698 4.527 0.007 -0.123 0.319 18 F C -0.426 175.377 175.800 0.006 0.000 1.113 18 F CA -0.372 57.631 58.000 0.005 0.000 1.056 18 F CB 1.950 40.945 39.000 -0.010 0.000 1.289 18 F HN -0.543 7.866 8.300 0.461 0.168 0.515 19 V N -4.727 115.313 119.914 0.210 0.000 2.531 19 V HA 0.448 4.630 4.120 0.103 0.000 0.301 19 V C -1.673 174.479 176.094 0.096 0.000 1.034 19 V CA -2.420 59.949 62.300 0.115 0.000 0.865 19 V CB 2.567 34.432 31.823 0.069 0.000 0.995 19 V HN 0.131 8.471 8.190 0.250 0.000 0.424 20 Q N 6.049 125.886 119.800 0.062 0.000 2.282 20 Q HA 0.532 5.136 4.340 0.038 -0.242 0.260 20 Q C -0.716 175.299 176.000 0.025 0.000 0.964 20 Q CA -1.388 54.436 55.803 0.034 0.000 0.880 20 Q CB 2.475 31.220 28.738 0.012 0.000 1.286 20 Q HN 0.229 8.534 8.270 0.057 0.000 0.445 21 D N 5.105 125.516 120.400 0.019 0.000 2.210 21 D HA 0.389 5.038 4.640 0.016 0.000 0.249 21 D C -0.833 175.471 176.300 0.007 0.000 1.062 21 D CA -3.194 50.814 54.000 0.014 0.000 0.891 21 D CB 2.139 42.947 40.800 0.014 0.000 1.186 21 D HN -0.252 8.128 8.370 0.018 0.000 0.432 22 P HA 0.148 4.569 4.420 0.001 0.000 0.249 22 P C -0.859 176.442 177.300 0.002 0.000 1.229 22 P CA 0.984 64.086 63.100 0.003 0.000 0.788 22 P CB 0.734 32.437 31.700 0.004 0.000 1.072 23 Q N -1.395 118.407 119.800 0.003 0.000 2.387 23 Q HA 0.018 4.358 4.340 0.001 0.000 0.212 23 Q C 1.223 177.224 176.000 0.001 0.000 0.925 23 Q CA 1.667 57.471 55.803 0.002 0.000 0.901 23 Q CB 0.726 29.466 28.738 0.003 0.000 1.020 23 Q HN -0.360 8.063 8.270 0.005 -0.151 0.545 24 T N -5.853 108.701 114.554 0.001 0.000 3.014 24 T HA 0.043 4.392 4.350 -0.001 0.000 0.250 24 T C 0.267 174.965 174.700 -0.003 0.000 1.060 24 T CA -0.078 62.022 62.100 0.000 0.000 1.040 24 T CB 0.977 69.847 68.868 0.003 0.000 0.971 24 T HN -0.374 7.868 8.240 0.003 0.000 0.497 25 c N -1.194 117.404 118.600 -0.004 0.000 4.326 25 c HA -0.346 4.345 4.570 -0.009 -0.127 0.284 25 c C -0.318 173.764 174.090 -0.014 0.000 1.419 25 c CA 0.713 57.036 56.329 -0.010 0.000 1.920 25 c CB -3.073 39.428 42.510 -0.015 0.000 1.306 25 c HN -0.218 8.012 8.230 -0.001 0.000 0.786 26 K N -1.235 119.163 120.400 -0.004 0.000 2.148 26 K HA 0.119 4.429 4.320 -0.016 0.000 0.239 26 K C -1.663 174.944 176.600 0.010 0.000 1.018 26 K CA -0.510 55.776 56.287 -0.002 0.000 0.923 26 K CB 1.514 34.019 32.500 0.008 0.000 1.117 26 K HN -0.599 7.605 8.250 0.001 0.047 0.477 27 c N -2.184 116.430 118.600 0.024 0.000 2.634 27 c HA 0.879 5.739 4.570 0.084 -0.240 0.313 27 c C -0.374 173.809 174.090 0.155 0.000 1.198 27 c CA -1.363 55.016 56.329 0.082 0.000 1.605 27 c CB 3.209 45.733 42.510 0.022 0.000 2.196 27 c HN -0.008 8.231 8.230 0.016 0.000 0.486 28 S N 1.722 117.538 115.700 0.193 0.000 2.548 28 S HA 0.316 4.879 4.470 0.156 0.000 0.276 28 S C -0.884 173.779 174.600 0.106 0.000 1.129 28 S CA -0.765 57.522 58.200 0.145 0.000 0.931 28 S CB 3.270 66.513 63.200 0.072 0.000 1.068 28 S HN 0.391 8.819 8.310 0.196 0.000 0.480 29 c N 4.471 123.068 118.600 -0.003 0.000 2.702 29 c HA -0.138 4.172 4.570 -0.433 0.000 0.411 29 c C 0.872 174.893 174.090 -0.114 0.000 1.286 29 c CA 1.108 57.313 56.329 -0.205 0.000 1.979 29 c CB -0.607 41.765 42.510 -0.229 0.000 2.728 29 c HN 0.680 8.928 8.230 0.031 0.000 0.652 30 K N 3.183 123.498 120.400 -0.142 0.000 1.991 30 K HA -0.196 4.100 4.320 -0.040 0.000 0.207 30 K C 0.722 177.284 176.600 -0.064 0.000 1.045 30 K CA 2.007 58.250 56.287 -0.073 0.000 0.937 30 K CB 0.310 32.773 32.500 -0.063 0.000 0.720 30 K HN 0.162 8.273 8.250 -0.232 0.000 0.438 31 N N -1.040 117.611 118.700 -0.082 0.000 2.416 31 N HA -0.068 4.645 4.740 -0.045 0.000 0.246 31 N C -1.040 174.439 175.510 -0.052 0.000 1.260 31 N CA 0.667 53.680 53.050 -0.061 0.000 0.897 31 N CB 0.866 39.313 38.487 -0.066 0.000 1.110 31 N HN -0.103 8.210 8.380 -0.113 0.000 0.439 32 T N -2.684 111.848 114.554 -0.035 0.000 2.950 32 T HA 0.323 4.657 4.350 -0.028 0.000 0.288 32 T C 0.186 174.872 174.700 -0.023 0.000 1.035 32 T CA -2.548 59.537 62.100 -0.026 0.000 1.028 32 T CB 2.551 71.408 68.868 -0.018 0.000 1.109 32 T HN -0.359 7.862 8.240 -0.031 0.000 0.514 33 D N 0.185 120.575 120.400 -0.017 0.000 2.178 33 D HA -0.406 4.224 4.640 -0.016 0.000 0.201 33 D C 1.899 178.191 176.300 -0.012 0.000 0.980 33 D CA 3.439 57.431 54.000 -0.014 0.000 0.842 33 D CB -0.681 40.113 40.800 -0.009 0.000 0.948 33 D HN 0.314 8.674 8.370 -0.015 0.000 0.472 34 S N 0.306 115.999 115.700 -0.011 0.000 2.370 34 S HA -0.349 4.116 4.470 -0.008 0.000 0.226 34 S C 1.882 176.476 174.600 -0.011 0.000 1.033 34 S CA 3.305 61.500 58.200 -0.009 0.000 1.011 34 S CB -0.433 62.762 63.200 -0.008 0.000 0.852 34 S HN -0.036 8.248 8.310 -0.011 0.020 0.457 35 R N 1.182 121.674 120.500 -0.013 0.000 2.073 35 R HA -0.236 4.096 4.340 -0.012 0.000 0.234 35 R C 3.206 179.497 176.300 -0.014 0.000 1.134 35 R CA 3.162 59.254 56.100 -0.014 0.000 0.952 35 R CB -0.092 30.197 30.300 -0.018 0.000 0.850 35 R HN -0.770 7.491 8.270 -0.015 0.000 0.433 36 c N -0.816 117.774 118.600 -0.016 0.000 2.432 36 c HA -0.190 4.371 4.570 -0.015 0.000 0.277 36 c C 2.355 176.439 174.090 -0.011 0.000 1.249 36 c CA 2.924 59.244 56.329 -0.015 0.000 1.725 36 c CB -1.948 40.552 42.510 -0.017 0.000 2.028 36 c HN -0.338 7.881 8.230 -0.018 0.000 0.477 37 K N -0.046 120.349 120.400 -0.010 0.000 2.280 37 K HA -0.239 4.260 4.320 -0.007 -0.182 0.202 37 K C 1.923 178.519 176.600 -0.007 0.000 1.047 37 K CA 2.608 58.891 56.287 -0.007 0.000 0.942 37 K CB -0.583 31.913 32.500 -0.006 0.000 0.739 37 K HN 0.334 8.578 8.250 -0.011 0.000 0.457 38 A N -1.326 121.489 122.820 -0.008 0.000 2.076 38 A HA -0.160 4.157 4.320 -0.006 0.000 0.220 38 A C 0.964 178.544 177.584 -0.006 0.000 1.160 38 A CA 2.339 54.372 52.037 -0.007 0.000 0.653 38 A CB -0.094 18.902 19.000 -0.008 0.000 0.801 38 A HN -0.510 7.460 8.150 -0.009 0.175 0.455 39 R N -3.734 116.762 120.500 -0.007 0.000 2.727 39 R HA 0.137 4.474 4.340 -0.005 0.000 0.410 39 R C -1.466 174.830 176.300 -0.005 0.000 1.101 39 R CA -1.194 54.902 56.100 -0.006 0.000 1.045 39 R CB 0.091 30.387 30.300 -0.007 0.000 1.380 39 R HN -0.455 7.664 8.270 -0.008 0.146 0.587 40 Q N -3.672 116.125 119.800 -0.005 0.000 2.459 40 Q HA -0.463 3.874 4.340 -0.004 0.000 0.322 40 Q C -2.179 173.818 176.000 -0.005 0.000 1.427 40 Q CA 1.427 57.227 55.803 -0.004 0.000 0.861 40 Q CB -2.754 25.982 28.738 -0.004 0.000 1.137 40 Q HN -0.222 7.901 8.270 -0.005 0.143 0.394 41 L N -4.478 116.741 121.223 -0.006 0.000 2.341 41 L HA 0.566 5.016 4.340 -0.006 -0.114 0.254 41 L C -1.302 175.563 176.870 -0.008 0.000 1.040 41 L CA -1.765 53.071 54.840 -0.007 0.000 0.837 41 L CB 5.197 47.251 42.059 -0.009 0.000 1.425 41 L HN -0.544 7.682 8.230 -0.007 0.000 0.414 42 E N -1.250 118.945 120.200 -0.008 0.000 2.244 42 E HA 0.307 4.652 4.350 -0.008 0.000 0.260 42 E C -1.320 175.273 176.600 -0.011 0.000 0.884 42 E CA -1.570 54.825 56.400 -0.008 0.000 0.777 42 E CB 3.035 32.732 29.700 -0.005 0.000 1.197 42 E HN 0.406 8.718 8.360 -0.008 0.044 0.416 43 L N 7.094 128.308 121.223 -0.015 0.000 2.559 43 L HA -0.123 4.429 4.340 -0.027 -0.229 0.274 43 L C -0.602 176.257 176.870 -0.017 0.000 1.205 43 L CA 0.514 55.341 54.840 -0.023 0.000 0.907 43 L CB 0.292 42.333 42.059 -0.029 0.000 1.153 43 L HN 0.334 8.556 8.230 -0.014 0.000 0.490 44 N N 6.453 125.142 118.700 -0.019 0.000 2.438 44 N HA 0.077 4.817 4.740 -0.000 0.000 0.282 44 N C -0.029 175.477 175.510 -0.006 0.000 1.037 44 N CA -0.682 52.364 53.050 -0.006 0.000 0.942 44 N CB 2.080 40.567 38.487 0.000 0.000 1.136 44 N HN 0.687 8.944 8.380 -0.026 0.107 0.481 45 E N 5.944 126.152 120.200 0.014 0.000 2.511 45 E HA -0.123 4.237 4.350 0.016 0.000 0.196 45 E C 0.527 177.180 176.600 0.088 0.000 1.066 45 E CA 1.699 58.122 56.400 0.038 0.000 0.871 45 E CB -0.364 29.364 29.700 0.047 0.000 0.863 45 E HN 0.598 8.967 8.360 0.016 0.000 0.520 46 R N -2.593 117.950 120.500 0.071 0.000 2.062 46 R HA -0.215 4.196 4.340 0.119 0.000 0.226 46 R C 0.812 177.205 176.300 0.155 0.000 1.125 46 R CA 3.191 59.352 56.100 0.102 0.000 0.966 46 R CB 0.088 30.425 30.300 0.062 0.000 0.861 46 R HN -0.670 7.774 8.270 0.043 -0.148 0.433 47 T N -4.184 110.420 114.554 0.083 0.000 3.040 47 T HA 0.150 4.607 4.350 0.179 0.000 0.266 47 T C -1.189 173.457 174.700 -0.091 0.000 1.005 47 T CA -1.269 60.871 62.100 0.067 0.000 0.906 47 T CB 0.784 69.680 68.868 0.047 0.000 1.082 47 T HN -0.541 7.725 8.240 0.042 0.000 0.531 48 c N -0.410 118.109 118.600 -0.135 0.000 4.234 48 c HA -0.282 4.287 4.570 -0.168 -0.100 0.308 48 c C -1.199 172.808 174.090 -0.137 0.000 1.286 48 c CA -0.065 56.132 56.329 -0.221 0.000 2.102 48 c CB -3.391 38.816 42.510 -0.505 0.000 1.311 48 c HN -0.048 8.146 8.230 -0.061 0.000 0.689 49 R N -2.759 117.696 120.500 -0.075 0.000 2.855 49 R HA 0.364 4.669 4.340 -0.057 0.000 0.266 49 R C -1.586 174.694 176.300 -0.034 0.000 1.034 49 R CA -1.840 54.230 56.100 -0.050 0.000 0.944 49 R CB 3.981 34.262 30.300 -0.031 0.000 1.219 49 R HN -0.625 7.610 8.270 -0.059 0.000 0.474 50 c N -0.162 118.422 118.600 -0.026 0.000 2.463 50 c HA 0.059 4.618 4.570 -0.020 0.000 0.380 50 c C -0.275 173.807 174.090 -0.012 0.000 1.264 50 c CA -0.741 55.577 56.329 -0.019 0.000 2.161 50 c CB -0.834 41.666 42.510 -0.018 0.000 2.515 50 c HN 0.391 8.606 8.230 -0.027 0.000 0.565 51 D N 2.628 123.022 120.400 -0.009 0.000 2.552 51 D HA 0.224 4.861 4.640 -0.005 0.000 0.239 51 D C -1.900 174.397 176.300 -0.004 0.000 1.139 51 D CA -0.715 53.282 54.000 -0.005 0.000 0.914 51 D CB 4.004 44.803 40.800 -0.003 0.000 1.461 51 D HN -0.178 8.161 8.370 -0.010 0.024 0.462 52 K N 0.092 120.491 120.400 -0.003 0.000 2.281 52 K HA 0.473 4.791 4.320 -0.003 0.000 0.272 52 K C -1.047 175.552 176.600 -0.001 0.000 1.048 52 K CA -2.135 54.150 56.287 -0.002 0.000 0.898 52 K CB -0.481 32.018 32.500 -0.002 0.000 1.128 52 K HN 0.217 8.466 8.250 -0.002 0.000 0.460 53 P HA -0.110 4.310 4.420 0.000 0.000 0.215 53 P C -0.296 177.004 177.300 0.000 0.000 1.157 53 P CA 1.710 64.810 63.100 -0.000 0.000 0.859 53 P CB 0.597 32.297 31.700 -0.000 0.000 0.786 54 R N -3.650 116.850 120.500 -0.000 0.000 4.886 54 R HA 0.093 4.433 4.340 -0.000 0.000 0.061 54 R C -0.721 175.578 176.300 -0.001 0.000 0.723 54 R CA -0.421 55.679 56.100 -0.000 0.000 1.620 54 R CB 0.155 30.455 30.300 0.000 0.000 1.411 54 R HN -0.108 8.162 8.270 -0.001 0.000 0.410 55 R N 0.000 120.500 120.500 -0.001 0.000 2.786 55 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 55 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 55 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 55 R HN 0.000 8.270 8.270 -0.001 0.000 0.535