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 3ld0_1_8 DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 2.896 122.808 119.914 -0.004 0.000 2.515 2 V HA 0.204 4.327 4.120 0.006 0.000 0.250 2 V C 0.601 176.692 176.094 -0.005 0.000 1.058 2 V CA 1.269 63.566 62.300 -0.005 0.000 1.064 2 V CB -0.268 31.550 31.823 -0.008 0.000 0.675 2 V HN 0.680 nan 8.190 nan 0.000 0.461 3 I N 1.415 121.983 120.570 -0.003 0.000 2.448 3 I HA 0.719 4.892 4.170 0.006 0.000 0.281 3 I C 0.116 176.234 176.117 0.002 0.000 1.027 3 I CA -0.295 61.004 61.300 -0.001 0.000 1.111 3 I CB 1.329 39.328 38.000 -0.001 0.000 1.236 3 I HN 0.285 nan 8.210 nan 0.000 0.452 4 A N 4.136 126.957 122.820 0.002 0.000 2.269 4 A HA 0.510 4.833 4.320 0.006 0.000 0.319 4 A C 1.191 178.778 177.584 0.005 0.000 1.110 4 A CA -0.295 51.744 52.037 0.003 0.000 0.847 4 A CB 0.710 19.711 19.000 0.002 0.000 1.161 4 A HN 0.711 nan 8.150 nan 0.000 0.497 5 T N 1.046 115.603 114.554 0.006 0.000 2.653 5 T HA -0.197 4.156 4.350 0.006 0.000 0.268 5 T C 1.415 176.119 174.700 0.007 0.000 1.035 5 T CA 2.208 64.313 62.100 0.007 0.000 1.154 5 T CB -0.445 68.427 68.868 0.007 0.000 0.862 5 T HN 0.891 nan 8.240 nan 0.000 0.441 6 D N 1.341 121.744 120.400 0.005 0.000 2.309 6 D HA -0.125 4.518 4.640 0.006 0.000 0.212 6 D C 1.216 177.518 176.300 0.004 0.000 0.968 6 D CA 0.791 54.794 54.000 0.005 0.000 0.882 6 D CB -0.405 40.397 40.800 0.003 0.000 0.918 6 D HN 0.299 nan 8.370 nan 0.000 0.503 7 D N -0.175 120.228 120.400 0.004 0.000 2.347 7 D HA 0.081 4.724 4.640 0.006 0.000 0.213 7 D C 2.006 178.310 176.300 0.006 0.000 0.985 7 D CA 0.209 54.212 54.000 0.004 0.000 0.879 7 D CB 0.505 41.306 40.800 0.002 0.000 0.919 7 D HN 0.345 nan 8.370 nan 0.000 0.526 8 L N -0.080 121.148 121.223 0.009 0.000 2.467 8 L HA 0.197 4.541 4.340 0.006 0.000 0.213 8 L C 0.788 177.667 176.870 0.014 0.000 1.053 8 L CA 0.199 55.047 54.840 0.013 0.000 0.847 8 L CB 0.400 42.469 42.059 0.016 0.000 1.075 8 L HN -0.059 nan 8.230 nan 0.000 0.479 9 E N -0.376 119.831 120.200 0.012 0.000 2.412 9 E HA 0.502 4.856 4.350 0.006 0.000 0.279 9 E C -1.225 175.380 176.600 0.008 0.000 0.984 9 E CA -0.791 55.616 56.400 0.011 0.000 0.788 9 E CB 2.207 31.915 29.700 0.013 0.000 1.277 9 E HN -0.075 nan 8.360 nan 0.000 0.455 10 T N -1.304 113.255 114.554 0.008 0.000 2.909 10 T HA 0.391 4.744 4.350 0.006 0.000 0.299 10 T C -0.118 174.586 174.700 0.006 0.000 1.073 10 T CA -0.805 61.298 62.100 0.006 0.000 0.999 10 T CB 1.377 70.248 68.868 0.005 0.000 1.098 10 T HN 0.396 nan 8.240 nan 0.000 0.477 11 T N 1.746 116.303 114.554 0.005 0.000 2.923 11 T HA 0.070 4.424 4.350 0.006 0.000 0.304 11 T C 0.778 175.481 174.700 0.005 0.000 1.044 11 T CA -0.184 61.919 62.100 0.005 0.000 1.141 11 T CB -0.310 68.561 68.868 0.004 0.000 1.023 11 T HN 0.990 nan 8.240 nan 0.000 0.533 12 C N 8.281 127.584 119.300 0.005 0.000 2.566 12 C HA 0.286 4.749 4.460 0.006 0.000 0.393 12 C C -0.520 174.473 174.990 0.004 0.000 1.309 12 C CA -1.953 57.068 59.018 0.005 0.000 1.801 12 C CB -0.092 27.651 27.740 0.006 0.000 2.493 12 C HN 0.682 nan 8.230 nan 0.000 0.575 13 P HA -0.076 nan 4.420 nan 0.000 0.229 13 P C 1.021 178.323 177.300 0.003 0.000 1.160 13 P CA 1.277 64.379 63.100 0.003 0.000 0.777 13 P CB 0.054 31.756 31.700 0.003 0.000 0.814 14 N N 0.847 119.549 118.700 0.003 0.000 2.171 14 N HA -0.115 4.628 4.740 0.006 0.000 0.184 14 N C 1.491 177.003 175.510 0.003 0.000 1.021 14 N CA 1.716 54.768 53.050 0.003 0.000 0.854 14 N CB -0.593 37.896 38.487 0.004 0.000 0.994 14 N HN 0.209 nan 8.380 nan 0.000 0.426 15 C N -1.704 117.598 119.300 0.003 0.000 3.183 15 C HA 0.467 4.930 4.460 0.006 0.000 0.285 15 C C 0.745 175.737 174.990 0.003 0.000 1.313 15 C CA -0.514 58.506 59.018 0.003 0.000 1.711 15 C CB -1.579 26.163 27.740 0.004 0.000 2.135 15 C HN 0.583 nan 8.230 nan 0.000 0.651 16 N N 1.167 119.869 118.700 0.003 0.000 2.725 16 N HA -0.202 4.541 4.740 0.006 0.000 0.249 16 N C 1.035 176.547 175.510 0.003 0.000 1.103 16 N CA 0.945 53.997 53.050 0.003 0.000 0.707 16 N CB -1.212 37.276 38.487 0.003 0.000 1.043 16 N HN 1.500 nan 8.380 nan 0.000 0.553 17 G N -1.820 106.983 108.800 0.004 0.000 2.194 17 G HA2 -0.340 3.623 3.960 0.006 0.000 0.236 17 G HA3 -0.340 3.623 3.960 0.006 0.000 0.236 17 G C 0.785 175.687 174.900 0.004 0.000 0.987 17 G CA 1.060 46.163 45.100 0.004 0.000 0.635 17 G HN 1.109 nan 8.290 nan 0.000 0.520 18 S N 0.022 115.724 115.700 0.004 0.000 2.406 18 S HA 0.333 4.807 4.470 0.006 0.000 0.228 18 S C 2.513 177.115 174.600 0.004 0.000 1.020 18 S CA 1.821 60.023 58.200 0.004 0.000 0.965 18 S CB -0.267 62.935 63.200 0.003 0.000 0.798 18 S HN 2.428 nan 8.310 nan 0.000 0.488 19 G N 1.131 109.933 108.800 0.004 0.000 2.162 19 G HA2 -0.208 3.756 3.960 0.006 0.000 0.260 19 G HA3 -0.208 3.756 3.960 0.006 0.000 0.260 19 G C 0.077 174.979 174.900 0.004 0.000 0.976 19 G CA 0.226 45.328 45.100 0.005 0.000 0.655 19 G HN 0.565 nan 8.290 nan 0.000 0.533 20 R N 0.008 120.511 120.500 0.004 0.000 2.832 20 R HA 0.720 5.063 4.340 0.006 0.000 0.271 20 R C -0.192 176.110 176.300 0.003 0.000 0.996 20 R CA -0.869 55.233 56.100 0.003 0.000 0.977 20 R CB 1.492 31.794 30.300 0.003 0.000 1.168 20 R HN 0.395 nan 8.270 nan 0.000 0.482 21 E N 1.704 121.906 120.200 0.003 0.000 3.832 21 E HA 0.076 4.429 4.350 0.006 0.000 0.250 21 E C -0.853 175.748 176.600 0.003 0.000 1.215 21 E CA -0.169 56.233 56.400 0.003 0.000 1.179 21 E CB 0.502 30.203 29.700 0.003 0.000 1.270 21 E HN 0.327 nan 8.360 nan 0.000 0.405 22 E N 1.869 122.071 120.200 0.002 0.000 2.975 22 E HA -0.113 4.241 4.350 0.006 0.000 0.269 22 E C -1.563 175.038 176.600 0.002 0.000 0.905 22 E CA -0.074 56.327 56.400 0.002 0.000 0.967 22 E CB 0.356 30.057 29.700 0.002 0.000 0.925 22 E HN 0.423 nan 8.360 nan 0.000 0.507 23 P HA 0.130 nan 4.420 nan 0.000 0.261 23 P C -0.153 177.148 177.300 0.002 0.000 1.352 23 P CA 0.284 63.386 63.100 0.002 0.000 0.891 23 P CB 0.761 32.462 31.700 0.002 0.000 1.383 24 E N 1.204 121.406 120.200 0.002 0.000 2.264 24 E HA 0.423 4.777 4.350 0.006 0.000 0.260 24 E C -2.591 174.011 176.600 0.003 0.000 0.961 24 E CA -2.499 53.903 56.400 0.003 0.000 0.834 24 E CB 0.765 30.466 29.700 0.003 0.000 1.230 24 E HN 0.084 nan 8.360 nan 0.000 0.412 25 P HA 0.044 nan 4.420 nan 0.000 0.274 25 P C 0.101 177.403 177.300 0.004 0.000 1.231 25 P CA -0.380 62.722 63.100 0.004 0.000 0.790 25 P CB 0.632 32.335 31.700 0.004 0.000 0.951 26 C N 4.918 124.220 119.300 0.004 0.000 2.651 26 C HA 0.147 4.610 4.460 0.006 0.000 0.410 26 C C -1.041 173.952 174.990 0.005 0.000 1.372 26 C CA -1.220 57.801 59.018 0.004 0.000 1.707 26 C CB -1.003 26.739 27.740 0.005 0.000 2.501 26 C HN 0.438 nan 8.230 nan 0.000 0.598 27 P HA -0.046 nan 4.420 nan 0.000 0.225 27 P C 1.322 178.625 177.300 0.006 0.000 1.156 27 P CA 1.116 64.219 63.100 0.005 0.000 0.787 27 P CB -0.027 31.675 31.700 0.005 0.000 0.802 28 K N 0.136 120.540 120.400 0.006 0.000 2.167 28 K HA -0.054 4.269 4.320 0.006 0.000 0.203 28 K C 1.084 177.688 176.600 0.008 0.000 1.052 28 K CA 1.545 57.836 56.287 0.006 0.000 0.956 28 K CB -0.100 32.403 32.500 0.006 0.000 0.735 28 K HN 0.251 nan 8.250 nan 0.000 0.451 29 C N -0.714 118.590 119.300 0.008 0.000 3.385 29 C HA 0.464 4.927 4.460 0.006 0.000 0.288 29 C C 0.422 175.418 174.990 0.009 0.000 1.429 29 C CA -0.862 58.161 59.018 0.009 0.000 1.778 29 C CB -0.747 26.998 27.740 0.008 0.000 2.503 29 C HN 0.440 nan 8.230 nan 0.000 0.646 30 L N 1.229 122.457 121.223 0.008 0.000 4.001 30 L HA -0.095 4.248 4.340 0.006 0.000 0.413 30 L C 1.582 178.456 176.870 0.007 0.000 1.185 30 L CA 1.381 56.225 54.840 0.008 0.000 0.963 30 L CB -2.355 39.709 42.059 0.009 0.000 1.976 30 L HN 1.103 nan 8.230 nan 0.000 0.939 31 G N -2.033 106.771 108.800 0.007 0.000 2.179 31 G HA2 -0.369 3.594 3.960 0.006 0.000 0.260 31 G HA3 -0.369 3.594 3.960 0.006 0.000 0.260 31 G C 1.052 175.956 174.900 0.006 0.000 0.977 31 G CA 0.528 45.631 45.100 0.006 0.000 0.641 31 G HN 0.461 nan 8.290 nan 0.000 0.533 32 K N -0.087 120.317 120.400 0.007 0.000 2.296 32 K HA 0.321 4.644 4.320 0.006 0.000 0.200 32 K C 2.174 178.778 176.600 0.007 0.000 1.048 32 K CA 0.922 57.214 56.287 0.008 0.000 0.966 32 K CB -0.122 32.383 32.500 0.010 0.000 0.754 32 K HN 1.298 nan 8.250 nan 0.000 0.466 33 G N 1.008 109.812 108.800 0.007 0.000 2.225 33 G HA2 -0.265 3.699 3.960 0.006 0.000 0.254 33 G HA3 -0.265 3.699 3.960 0.006 0.000 0.254 33 G C 0.154 175.058 174.900 0.007 0.000 0.988 33 G CA 0.362 45.466 45.100 0.006 0.000 0.625 33 G HN 0.269 nan 8.290 nan 0.000 0.527 34 V N -0.904 119.014 119.914 0.008 0.000 3.040 34 V HA 0.913 5.036 4.120 0.006 0.000 0.312 34 V C 0.129 176.229 176.094 0.010 0.000 1.115 34 V CA -0.989 61.316 62.300 0.009 0.000 0.998 34 V CB 2.160 33.989 31.823 0.009 0.000 1.042 34 V HN 1.178 nan 8.190 nan 0.000 0.433 35 I N 0.323 120.899 120.570 0.010 0.000 2.646 35 I HA 0.669 4.842 4.170 0.006 0.000 0.299 35 I C -0.663 175.461 176.117 0.012 0.000 1.036 35 I CA -1.060 60.246 61.300 0.011 0.000 1.074 35 I CB 2.045 40.050 38.000 0.009 0.000 1.258 35 I HN 0.656 nan 8.210 nan 0.000 0.430 36 L N 4.214 125.446 121.223 0.015 0.000 2.426 36 L HA 0.315 4.658 4.340 0.006 0.000 0.271 36 L C 1.053 177.931 176.870 0.013 0.000 1.169 36 L CA -0.275 54.575 54.840 0.017 0.000 0.836 36 L CB 0.975 43.048 42.059 0.023 0.000 1.112 36 L HN 0.818 nan 8.230 nan 0.000 0.465 37 T N -0.876 113.685 114.554 0.012 0.000 2.810 37 T HA 0.404 4.757 4.350 0.006 0.000 0.277 37 T C 1.167 175.872 174.700 0.008 0.000 0.973 37 T CA -0.180 61.925 62.100 0.008 0.000 0.949 37 T CB 1.355 70.227 68.868 0.007 0.000 1.075 37 T HN 0.610 nan 8.240 nan 0.000 0.537 38 A N 0.034 122.856 122.820 0.003 0.000 1.902 38 A HA -0.095 4.229 4.320 0.006 0.000 0.217 38 A C 2.393 179.980 177.584 0.005 0.000 1.181 38 A CA 2.000 54.037 52.037 0.000 0.000 0.623 38 A CB -1.315 17.681 19.000 -0.005 0.000 0.818 38 A HN 0.857 nan 8.150 nan 0.000 0.443 39 Q N 0.006 119.808 119.800 0.005 0.000 2.124 39 Q HA -0.030 4.313 4.340 0.006 0.000 0.202 39 Q C 1.899 177.911 176.000 0.019 0.000 0.977 39 Q CA 2.152 57.959 55.803 0.006 0.000 0.850 39 Q CB -0.984 27.755 28.738 0.001 0.000 0.901 39 Q HN 0.490 nan 8.270 nan 0.000 0.429 40 G N -0.685 108.129 108.800 0.022 0.000 2.402 40 G HA2 -0.246 3.718 3.960 0.006 0.000 0.216 40 G HA3 -0.246 3.718 3.960 0.006 0.000 0.216 40 G C 1.558 176.489 174.900 0.050 0.000 1.162 40 G CA 0.885 46.005 45.100 0.033 0.000 0.777 40 G HN 0.451 nan 8.290 nan 0.000 0.539 41 S N -0.100 115.627 115.700 0.045 0.000 2.368 41 S HA -0.111 4.362 4.470 0.006 0.000 0.224 41 S C 2.504 177.160 174.600 0.093 0.000 1.029 41 S CA 2.175 60.411 58.200 0.060 0.000 0.988 41 S CB -0.584 62.633 63.200 0.029 0.000 0.838 41 S HN 0.345 nan 8.310 nan 0.000 0.462 42 T N 2.826 117.419 114.554 0.065 0.000 2.708 42 T HA 0.007 4.360 4.350 0.006 0.000 0.266 42 T C 1.714 176.503 174.700 0.147 0.000 1.037 42 T CA 1.539 63.688 62.100 0.081 0.000 1.146 42 T CB -0.365 68.520 68.868 0.028 0.000 0.865 42 T HN 0.319 nan 8.240 nan 0.000 0.435 43 L N 0.172 121.464 121.223 0.114 0.000 2.005 43 L HA -0.008 4.335 4.340 0.006 0.000 0.207 43 L C 2.484 179.475 176.870 0.201 0.000 1.072 43 L CA 0.793 55.722 54.840 0.147 0.000 0.744 43 L CB -0.604 41.508 42.059 0.087 0.000 0.895 43 L HN 0.221 nan 8.230 nan 0.000 0.433 44 L N -0.581 120.728 121.223 0.143 0.000 2.042 44 L HA -0.275 4.068 4.340 0.006 0.000 0.210 44 L C 2.681 179.628 176.870 0.127 0.000 1.076 44 L CA 1.866 56.774 54.840 0.115 0.000 0.749 44 L CB -0.962 41.147 42.059 0.084 0.000 0.893 44 L HN 0.289 nan 8.230 nan 0.000 0.432 45 H N -1.391 117.728 119.070 0.081 0.000 2.353 45 H HA -0.251 4.299 4.556 -0.009 0.000 0.300 45 H C 2.112 177.500 175.328 0.100 0.000 1.090 45 H CA 2.247 58.336 56.048 0.068 0.000 1.327 45 H CB -0.212 29.591 29.762 0.069 0.000 1.383 45 H HN 0.479 nan 8.280 nan 0.000 0.508 46 F N 1.346 121.360 119.950 0.106 0.000 2.075 46 F HA -0.203 4.329 4.527 0.008 0.000 0.297 46 F C 2.390 178.239 175.800 0.082 0.000 1.113 46 F CA 1.130 59.198 58.000 0.112 0.000 1.218 46 F CB -0.555 38.511 39.000 0.110 0.000 0.984 46 F HN 0.038 nan 8.300 nan 0.000 0.472 47 I N 0.909 121.459 120.570 -0.033 0.000 2.163 47 I HA -0.299 3.874 4.170 0.006 0.000 0.243 47 I C 2.337 178.325 176.117 -0.216 0.000 1.085 47 I CA 1.590 62.793 61.300 -0.163 0.000 1.347 47 I CB -1.444 36.558 38.000 0.003 0.000 1.044 47 I HN 0.233 nan 8.210 nan 0.000 0.408 48 K N 0.539 120.832 120.400 -0.178 0.000 2.063 48 K HA -0.226 4.097 4.320 0.006 0.000 0.208 48 K C 2.148 178.512 176.600 -0.394 0.000 1.048 48 K CA 1.416 57.575 56.287 -0.214 0.000 0.928 48 K CB -0.149 32.253 32.500 -0.163 0.000 0.713 48 K HN 0.223 nan 8.250 nan 0.000 0.442 49 K N 0.293 120.389 120.400 -0.507 0.000 2.057 49 K HA -0.180 4.143 4.320 0.006 0.000 0.207 49 K C 1.815 177.820 176.600 -0.991 0.000 1.049 49 K CA 1.448 57.302 56.287 -0.722 0.000 0.931 49 K CB 0.031 32.141 32.500 -0.650 0.000 0.714 49 K HN 0.336 nan 8.250 nan 0.000 0.440 50 H N -0.628 118.058 119.070 -0.639 0.000 2.497 50 H HA 0.072 4.660 4.556 0.053 0.000 0.282 50 H C 2.080 177.196 175.328 -0.353 0.000 1.003 50 H CA 1.059 56.804 56.048 -0.504 0.000 1.307 50 H CB 0.402 29.842 29.762 -0.537 0.000 1.437 50 H HN 0.221 nan 8.280 nan 0.000 0.544 51 I N -0.773 119.662 120.570 -0.225 0.000 2.731 51 I HA -0.149 4.024 4.170 0.006 0.000 0.260 51 I C 1.172 177.290 176.117 0.002 0.000 1.138 51 I CA 0.470 61.719 61.300 -0.084 0.000 1.461 51 I CB 0.148 38.106 38.000 -0.070 0.000 1.128 51 I HN 0.290 nan 8.210 nan 0.000 0.438 52 H N -0.614 118.395 119.070 -0.102 0.000 4.923 52 H HA -0.166 4.369 4.556 -0.036 0.000 0.073 52 H C 0.391 175.680 175.328 -0.066 0.000 0.574 52 H CA 1.734 57.726 56.048 -0.094 0.000 1.046 52 H CB -0.823 28.889 29.762 -0.083 0.000 0.465 52 H HN 0.319 nan 8.280 nan 0.000 0.757 53 E N 0.000 120.245 120.200 0.075 0.000 0.000 53 E HA 0.000 4.353 4.350 0.006 0.000 0.000 53 E CA 0.000 56.419 56.400 0.032 0.000 0.000 53 E CB 0.000 29.717 29.700 0.028 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000