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 3dll_1_W DATA FIRST_RESID 1 DATA SEQUENCE MKIKLVRSVI GRPGNQVKTV QALGLRKIGD SREVSDTPAV RGMVKTVKHL DATA SEQUENCE LEVQE 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N 1.719 122.115 120.400 -0.007 0.000 2.502 2 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 2 K C -1.031 175.564 176.600 -0.008 0.000 0.947 2 K CA -0.395 55.888 56.287 -0.007 0.000 0.834 2 K CB 0.864 33.361 32.500 -0.005 0.000 1.112 2 K HN 0.567 nan 8.250 nan 0.000 0.427 3 I N 2.852 123.417 120.570 -0.009 0.000 3.562 3 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 3 I C -0.167 175.946 176.117 -0.007 0.000 1.211 3 I CA -0.251 61.043 61.300 -0.011 0.000 0.887 3 I CB 0.519 38.511 38.000 -0.013 0.000 1.581 3 I HN 0.782 nan 8.210 nan 0.000 0.735 4 K N 1.228 121.623 120.400 -0.007 0.000 2.062 4 K HA 0.081 4.401 4.320 -0.000 0.000 0.358 4 K C -1.411 175.188 176.600 -0.001 0.000 1.782 4 K CA -0.613 55.673 56.287 -0.003 0.000 1.027 4 K CB -0.950 31.549 32.500 -0.001 0.000 1.386 4 K HN 0.254 nan 8.250 nan 0.000 0.436 5 L N 3.162 124.385 121.223 -0.000 0.000 2.780 5 L HA -0.025 4.315 4.340 -0.000 0.000 0.275 5 L C 0.235 177.111 176.870 0.010 0.000 1.153 5 L CA 0.756 55.599 54.840 0.004 0.000 0.993 5 L CB 0.590 42.652 42.059 0.005 0.000 1.319 5 L HN 0.495 nan 8.230 nan 0.000 0.479 6 V N 2.956 122.879 119.914 0.015 0.000 2.699 6 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 6 V C 0.040 176.150 176.094 0.027 0.000 1.160 6 V CA -0.469 61.842 62.300 0.018 0.000 1.313 6 V CB -0.175 31.657 31.823 0.015 0.000 1.553 6 V HN 0.756 nan 8.190 nan 0.000 0.630 7 R N 0.544 121.062 120.500 0.031 0.000 3.325 7 R HA 0.252 4.592 4.340 -0.000 0.000 0.296 7 R C -0.312 176.009 176.300 0.035 0.000 1.157 7 R CA 0.097 56.219 56.100 0.037 0.000 1.156 7 R CB 1.208 31.546 30.300 0.062 0.000 1.293 7 R HN 0.613 nan 8.270 nan 0.000 0.405 8 S N 0.910 116.623 115.700 0.023 0.000 2.631 8 S HA -0.063 4.407 4.470 -0.000 0.000 0.311 8 S C 1.593 176.208 174.600 0.026 0.000 1.254 8 S CA 0.341 58.553 58.200 0.019 0.000 1.039 8 S CB 0.564 63.771 63.200 0.012 0.000 0.753 8 S HN 0.310 nan 8.310 nan 0.000 0.494 9 V N 5.960 125.888 119.914 0.024 0.000 3.041 9 V HA 0.041 4.161 4.120 -0.000 0.000 0.260 9 V C 1.415 177.521 176.094 0.021 0.000 1.105 9 V CA 0.352 62.670 62.300 0.030 0.000 1.125 9 V CB -1.001 30.836 31.823 0.024 0.000 0.730 9 V HN 0.767 nan 8.190 nan 0.000 0.479 10 I N 1.644 122.222 120.570 0.014 0.000 3.110 10 I HA 0.101 4.271 4.170 -0.000 0.000 0.305 10 I C 1.704 177.823 176.117 0.003 0.000 1.232 10 I CA 1.902 63.207 61.300 0.007 0.000 1.431 10 I CB 0.101 38.104 38.000 0.004 0.000 1.320 10 I HN 0.435 nan 8.210 nan 0.000 0.583 11 G N 4.069 112.869 108.800 0.000 0.000 2.225 11 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.272 11 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.272 11 G C 0.498 175.393 174.900 -0.008 0.000 0.996 11 G CA 0.163 45.260 45.100 -0.005 0.000 0.710 11 G HN 0.454 nan 8.290 nan 0.000 0.522 12 R N 0.025 120.526 120.500 0.001 0.000 2.674 12 R HA 0.563 4.903 4.340 -0.000 0.000 0.266 12 R C -2.343 173.965 176.300 0.014 0.000 1.016 12 R CA -2.295 53.809 56.100 0.006 0.000 1.062 12 R CB 0.129 30.447 30.300 0.029 0.000 1.142 12 R HN 0.064 nan 8.270 nan 0.000 0.517 13 P HA 0.164 nan 4.420 nan 0.000 0.276 13 P C 0.812 178.127 177.300 0.026 0.000 1.230 13 P CA -0.171 62.941 63.100 0.021 0.000 0.776 13 P CB 0.696 32.409 31.700 0.022 0.000 0.888 14 G N 3.484 112.295 108.800 0.018 0.000 2.649 14 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.220 14 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.220 14 G C 1.221 176.132 174.900 0.019 0.000 1.189 14 G CA 1.398 46.508 45.100 0.016 0.000 0.777 14 G HN 0.532 nan 8.290 nan 0.000 0.602 15 N N 0.915 119.627 118.700 0.020 0.000 2.100 15 N HA -0.257 4.483 4.740 -0.000 0.000 0.199 15 N C 2.219 177.744 175.510 0.024 0.000 1.017 15 N CA 2.235 55.297 53.050 0.021 0.000 0.890 15 N CB -0.788 37.716 38.487 0.027 0.000 1.080 15 N HN 0.609 nan 8.380 nan 0.000 0.525 16 Q N 0.093 119.917 119.800 0.040 0.000 2.077 16 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 16 Q C 2.088 178.107 176.000 0.031 0.000 0.989 16 Q CA 1.741 57.572 55.803 0.047 0.000 0.853 16 Q CB -0.365 28.436 28.738 0.105 0.000 0.907 16 Q HN 0.280 nan 8.270 nan 0.000 0.418 17 V N 1.798 121.730 119.914 0.030 0.000 2.246 17 V HA -0.321 3.799 4.120 -0.000 0.000 0.237 17 V C 1.992 178.094 176.094 0.013 0.000 1.025 17 V CA 1.865 64.178 62.300 0.021 0.000 0.993 17 V CB -0.910 30.923 31.823 0.017 0.000 0.642 17 V HN 0.299 nan 8.190 nan 0.000 0.466 18 K N 0.167 120.573 120.400 0.010 0.000 2.248 18 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 18 K C 2.036 178.638 176.600 0.003 0.000 1.044 18 K CA 2.363 58.654 56.287 0.006 0.000 0.933 18 K CB -1.199 31.305 32.500 0.006 0.000 0.723 18 K HN 0.684 nan 8.250 nan 0.000 0.475 19 T N 1.116 115.672 114.554 0.003 0.000 2.684 19 T HA -0.047 4.303 4.350 -0.000 0.000 0.253 19 T C 2.136 176.832 174.700 -0.005 0.000 1.057 19 T CA 1.203 63.301 62.100 -0.003 0.000 1.162 19 T CB -0.322 68.542 68.868 -0.007 0.000 0.868 19 T HN -0.065 nan 8.240 nan 0.000 0.409 20 V N 2.292 122.204 119.914 -0.005 0.000 2.428 20 V HA -0.311 3.809 4.120 -0.000 0.000 0.255 20 V C 2.595 178.688 176.094 -0.002 0.000 1.080 20 V CA 2.229 64.526 62.300 -0.005 0.000 1.083 20 V CB -0.902 30.922 31.823 0.003 0.000 0.665 20 V HN 0.533 nan 8.190 nan 0.000 0.461 21 Q N 0.184 119.984 119.800 0.001 0.000 1.942 21 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 21 Q C 2.318 178.317 176.000 -0.001 0.000 0.987 21 Q CA 2.227 58.031 55.803 0.001 0.000 0.844 21 Q CB -0.435 28.304 28.738 0.002 0.000 0.911 21 Q HN 0.539 nan 8.270 nan 0.000 0.423 22 A N 1.237 124.056 122.820 -0.002 0.000 1.863 22 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 22 A C 2.172 179.753 177.584 -0.005 0.000 1.233 22 A CA 2.154 54.189 52.037 -0.003 0.000 0.655 22 A CB -1.462 17.535 19.000 -0.004 0.000 0.839 22 A HN 0.573 nan 8.150 nan 0.000 0.454 23 L N -2.019 119.200 121.223 -0.008 0.000 2.125 23 L HA -0.323 4.017 4.340 -0.000 0.000 0.234 23 L C 2.061 178.926 176.870 -0.007 0.000 1.110 23 L CA 2.104 56.938 54.840 -0.010 0.000 0.832 23 L CB -0.544 41.507 42.059 -0.013 0.000 0.922 23 L HN 0.875 nan 8.230 nan 0.000 0.449 24 G N -2.400 106.397 108.800 -0.005 0.000 2.559 24 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.202 24 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.202 24 G C -0.114 174.784 174.900 -0.003 0.000 0.992 24 G CA -0.477 44.621 45.100 -0.004 0.000 0.764 24 G HN 0.112 nan 8.290 nan 0.000 0.525 25 L N 1.005 122.226 121.223 -0.003 0.000 2.264 25 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 25 L C 1.464 178.335 176.870 0.001 0.000 1.044 25 L CA -0.776 54.063 54.840 -0.001 0.000 0.807 25 L CB 1.333 43.391 42.059 -0.001 0.000 1.192 25 L HN 0.075 nan 8.230 nan 0.000 0.425 26 R N 1.626 122.127 120.500 0.002 0.000 2.279 26 R HA 0.275 4.615 4.340 -0.000 0.000 0.195 26 R C -0.250 176.052 176.300 0.004 0.000 0.905 26 R CA 0.152 56.253 56.100 0.003 0.000 1.044 26 R CB 0.674 30.975 30.300 0.002 0.000 1.056 26 R HN 0.524 nan 8.270 nan 0.000 0.535 27 K N 1.104 121.506 120.400 0.004 0.000 2.551 27 K HA 0.284 4.604 4.320 -0.000 0.000 0.269 27 K C -0.720 175.883 176.600 0.005 0.000 0.949 27 K CA -0.866 55.424 56.287 0.005 0.000 0.849 27 K CB 2.294 34.797 32.500 0.004 0.000 1.411 27 K HN -0.143 nan 8.250 nan 0.000 0.432 28 I N -0.879 119.695 120.570 0.006 0.000 2.779 28 I HA 0.366 4.536 4.170 -0.000 0.000 0.285 28 I C 0.852 176.972 176.117 0.005 0.000 1.134 28 I CA 0.720 62.024 61.300 0.007 0.000 1.398 28 I CB -0.191 37.814 38.000 0.009 0.000 1.404 28 I HN 0.961 nan 8.210 nan 0.000 0.587 29 G N 3.820 112.623 108.800 0.004 0.000 2.238 29 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 29 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 29 G C 0.006 174.907 174.900 0.002 0.000 0.996 29 G CA 0.216 45.318 45.100 0.003 0.000 0.632 29 G HN 0.753 nan 8.290 nan 0.000 0.503 30 D N 0.873 121.274 120.400 0.002 0.000 2.363 30 D HA 0.566 5.206 4.640 -0.000 0.000 0.240 30 D C 0.617 176.917 176.300 -0.001 0.000 1.236 30 D CA 1.626 55.627 54.000 0.001 0.000 0.927 30 D CB 0.792 41.592 40.800 0.000 0.000 1.150 30 D HN 0.975 nan 8.370 nan 0.000 0.458 31 S N -0.520 115.179 115.700 -0.002 0.000 2.715 31 S HA 0.556 5.026 4.470 -0.000 0.000 0.290 31 S C -1.292 173.306 174.600 -0.003 0.000 1.008 31 S CA -1.294 56.904 58.200 -0.003 0.000 0.850 31 S CB 1.254 64.453 63.200 -0.002 0.000 1.059 31 S HN 0.775 nan 8.310 nan 0.000 0.455 32 R N -0.206 120.291 120.500 -0.004 0.000 2.733 32 R HA 0.760 5.100 4.340 -0.000 0.000 0.272 32 R C -1.840 174.457 176.300 -0.005 0.000 1.029 32 R CA -0.901 55.196 56.100 -0.004 0.000 0.888 32 R CB 0.823 31.120 30.300 -0.004 0.000 1.251 32 R HN 0.526 nan 8.270 nan 0.000 0.464 33 E N 1.141 121.338 120.200 -0.004 0.000 2.089 33 E HA 0.275 4.625 4.350 -0.000 0.000 0.284 33 E C -1.375 175.222 176.600 -0.005 0.000 1.023 33 E CA -0.533 55.865 56.400 -0.005 0.000 0.819 33 E CB 1.633 31.330 29.700 -0.004 0.000 1.076 33 E HN 0.465 nan 8.360 nan 0.000 0.396 34 V N 5.059 124.969 119.914 -0.007 0.000 2.427 34 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 34 V C 0.754 176.844 176.094 -0.007 0.000 1.034 34 V CA 0.242 62.538 62.300 -0.007 0.000 0.893 34 V CB 1.322 33.139 31.823 -0.010 0.000 0.982 34 V HN 1.002 nan 8.190 nan 0.000 0.452 35 S N 4.277 119.973 115.700 -0.006 0.000 2.782 35 S HA -0.051 4.419 4.470 -0.000 0.000 0.237 35 S C 0.701 175.297 174.600 -0.006 0.000 1.491 35 S CA 1.184 59.380 58.200 -0.006 0.000 1.304 35 S CB -0.091 63.105 63.200 -0.005 0.000 0.598 35 S HN 0.889 nan 8.310 nan 0.000 0.401 36 D N -0.660 119.736 120.400 -0.006 0.000 2.640 36 D HA 0.150 4.790 4.640 -0.000 0.000 0.282 36 D C -0.752 175.544 176.300 -0.006 0.000 1.558 36 D CA -0.053 53.943 54.000 -0.006 0.000 0.820 36 D CB 0.349 41.145 40.800 -0.005 0.000 1.243 36 D HN 0.631 nan 8.370 nan 0.000 0.456 37 T N 0.934 115.485 114.554 -0.006 0.000 2.918 37 T HA 0.152 4.502 4.350 -0.000 0.000 0.302 37 T C -1.220 173.477 174.700 -0.006 0.000 1.045 37 T CA -0.993 61.104 62.100 -0.005 0.000 1.114 37 T CB 1.360 70.225 68.868 -0.005 0.000 0.965 37 T HN -0.055 nan 8.240 nan 0.000 0.540 38 P HA -0.288 nan 4.420 nan 0.000 0.217 38 P C 1.574 178.869 177.300 -0.007 0.000 1.158 38 P CA 1.831 64.927 63.100 -0.006 0.000 0.887 38 P CB -0.214 31.483 31.700 -0.005 0.000 0.792 39 A N 0.217 123.034 122.820 -0.006 0.000 1.852 39 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 39 A C 2.612 180.191 177.584 -0.009 0.000 1.215 39 A CA 2.820 54.853 52.037 -0.007 0.000 0.641 39 A CB -1.794 17.203 19.000 -0.006 0.000 0.838 39 A HN 0.087 nan 8.150 nan 0.000 0.450 40 V N 0.256 120.165 119.914 -0.009 0.000 2.317 40 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 40 V C 2.761 178.847 176.094 -0.013 0.000 1.065 40 V CA 2.619 64.912 62.300 -0.011 0.000 1.049 40 V CB -0.880 30.938 31.823 -0.009 0.000 0.651 40 V HN 0.572 nan 8.190 nan 0.000 0.450 41 R N -0.332 120.161 120.500 -0.012 0.000 2.070 41 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 41 R C 2.505 178.794 176.300 -0.017 0.000 1.138 41 R CA 1.544 57.636 56.100 -0.014 0.000 0.936 41 R CB -1.166 29.127 30.300 -0.011 0.000 0.839 41 R HN 0.572 nan 8.270 nan 0.000 0.429 42 G N 1.931 110.722 108.800 -0.015 0.000 2.553 42 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 42 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 42 G C 1.426 176.313 174.900 -0.022 0.000 1.195 42 G CA 1.226 46.316 45.100 -0.016 0.000 0.779 42 G HN 0.078 nan 8.290 nan 0.000 0.577 43 M N 0.165 119.753 119.600 -0.019 0.000 2.240 43 M HA -0.188 4.292 4.480 -0.000 0.000 0.250 43 M C 2.553 178.832 176.300 -0.035 0.000 1.075 43 M CA 1.329 56.615 55.300 -0.022 0.000 1.072 43 M CB -1.610 30.979 32.600 -0.018 0.000 1.305 43 M HN 0.163 nan 8.290 nan 0.000 0.414 44 V N -0.563 119.329 119.914 -0.037 0.000 2.283 44 V HA -0.240 3.880 4.120 -0.000 0.000 0.222 44 V C 2.168 178.221 176.094 -0.067 0.000 1.035 44 V CA 1.901 64.169 62.300 -0.052 0.000 1.028 44 V CB -0.852 30.946 31.823 -0.042 0.000 0.659 44 V HN 0.376 nan 8.190 nan 0.000 0.468 45 K N 0.621 120.989 120.400 -0.053 0.000 2.200 45 K HA -0.371 3.949 4.320 -0.000 0.000 0.206 45 K C 1.608 178.165 176.600 -0.071 0.000 0.782 45 K CA 3.133 59.390 56.287 -0.050 0.000 1.047 45 K CB -1.625 30.857 32.500 -0.030 0.000 0.989 45 K HN 0.745 nan 8.250 nan 0.000 0.595 46 T N -1.706 112.814 114.554 -0.056 0.000 3.570 46 T HA 0.078 4.428 4.350 -0.000 0.000 0.258 46 T C 0.978 175.616 174.700 -0.103 0.000 1.178 46 T CA 0.672 62.740 62.100 -0.052 0.000 1.002 46 T CB -0.749 68.106 68.868 -0.022 0.000 0.993 46 T HN 0.584 nan 8.240 nan 0.000 0.567 47 V N -4.184 115.604 119.914 -0.211 0.000 3.899 47 V HA 0.428 4.548 4.120 -0.000 0.000 0.397 47 V C 1.382 177.168 176.094 -0.514 0.000 1.633 47 V CA -0.490 61.586 62.300 -0.373 0.000 1.575 47 V CB -0.361 31.360 31.823 -0.170 0.000 1.066 47 V HN 0.253 nan 8.190 nan 0.000 0.504 48 K N 2.348 122.506 120.400 -0.404 0.000 1.981 48 K HA -0.317 4.003 4.320 -0.000 0.000 0.228 48 K C 2.108 178.556 176.600 -0.253 0.000 1.050 48 K CA 3.115 59.253 56.287 -0.248 0.000 1.001 48 K CB -0.567 31.857 32.500 -0.128 0.000 0.738 48 K HN 0.954 nan 8.250 nan 0.000 0.447 49 H N -0.369 118.701 119.070 -0.000 0.000 2.486 49 H HA -0.207 4.349 4.556 -0.000 0.000 0.289 49 H C 1.552 176.880 175.328 -0.000 0.000 1.129 49 H CA 1.985 58.033 56.048 -0.000 0.000 1.166 49 H CB -0.819 28.943 29.762 -0.000 0.000 1.346 49 H HN 0.211 nan 8.280 nan 0.000 0.509 50 L N 0.102 121.383 121.223 0.097 0.000 2.140 50 L HA 0.134 4.474 4.340 -0.000 0.000 0.201 50 L C 1.027 177.915 176.870 0.029 0.000 1.191 50 L CA 0.169 55.084 54.840 0.125 0.000 0.825 50 L CB -0.614 41.501 42.059 0.093 0.000 0.970 50 L HN 0.258 nan 8.230 nan 0.000 0.477 51 L N 0.697 121.910 121.223 -0.017 0.000 2.515 51 L HA 0.258 4.598 4.340 -0.000 0.000 0.281 51 L C 0.298 177.154 176.870 -0.023 0.000 1.131 51 L CA -0.197 54.632 54.840 -0.017 0.000 0.905 51 L CB -0.453 41.591 42.059 -0.025 0.000 1.246 51 L HN 0.245 nan 8.230 nan 0.000 0.463 52 E N 3.050 123.245 120.200 -0.008 0.000 2.442 52 E HA 0.222 4.572 4.350 -0.000 0.000 0.262 52 E C -0.814 175.778 176.600 -0.012 0.000 1.004 52 E CA -0.494 55.901 56.400 -0.007 0.000 0.928 52 E CB 1.115 30.816 29.700 0.001 0.000 0.937 52 E HN 0.584 nan 8.360 nan 0.000 0.446 53 V N 4.302 124.208 119.914 -0.013 0.000 2.630 53 V HA 0.142 4.262 4.120 -0.000 0.000 0.305 53 V C 0.733 176.822 176.094 -0.008 0.000 1.046 53 V CA -0.546 61.746 62.300 -0.013 0.000 0.934 53 V CB 1.362 33.175 31.823 -0.017 0.000 1.003 53 V HN 0.869 nan 8.190 nan 0.000 0.451 54 Q N 2.092 121.888 119.800 -0.007 0.000 2.496 54 Q HA 0.385 4.725 4.340 -0.000 0.000 0.299 54 Q C -0.596 175.401 176.000 -0.005 0.000 1.044 54 Q CA 0.071 55.871 55.803 -0.005 0.000 0.700 54 Q CB 0.912 29.647 28.738 -0.004 0.000 3.313 54 Q HN 0.885 nan 8.270 nan 0.000 0.449 55 E N 0.000 120.197 120.200 -0.005 0.000 2.725 55 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 55 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 55 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 55 E HN 0.000 nan 8.360 nan 0.000 0.440