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_M 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 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 V N 1.331 121.244 119.914 -0.003 0.000 2.407 2 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 2 V C 0.962 177.054 176.094 -0.004 0.000 1.055 2 V CA 1.583 63.880 62.300 -0.004 0.000 1.049 2 V CB -0.466 31.353 31.823 -0.007 0.000 0.662 2 V HN 0.680 nan 8.190 nan 0.000 0.455 3 I N 0.095 120.664 120.570 -0.001 0.000 2.476 3 I HA 0.601 4.771 4.170 -0.000 0.000 0.281 3 I C -0.066 176.053 176.117 0.003 0.000 1.040 3 I CA -0.302 60.998 61.300 0.001 0.000 1.094 3 I CB 1.435 39.435 38.000 0.001 0.000 1.219 3 I HN 0.108 nan 8.210 nan 0.000 0.450 4 A N 4.034 126.856 122.820 0.003 0.000 2.248 4 A HA 0.554 4.874 4.320 -0.000 0.000 0.316 4 A C 1.156 178.744 177.584 0.006 0.000 1.101 4 A CA -0.301 51.739 52.037 0.004 0.000 0.875 4 A CB 0.665 19.667 19.000 0.003 0.000 1.207 4 A HN 0.690 nan 8.150 nan 0.000 0.504 5 T N 0.424 114.982 114.554 0.007 0.000 2.720 5 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 5 T C 0.959 175.664 174.700 0.007 0.000 1.037 5 T CA 2.172 64.277 62.100 0.008 0.000 1.144 5 T CB -0.368 68.505 68.868 0.008 0.000 0.864 5 T HN 0.669 nan 8.240 nan 0.000 0.444 6 D N 1.105 121.508 120.400 0.006 0.000 2.309 6 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 6 D C 1.556 177.859 176.300 0.005 0.000 0.968 6 D CA 0.693 54.696 54.000 0.005 0.000 0.882 6 D CB -0.243 40.559 40.800 0.004 0.000 0.918 6 D HN 0.383 nan 8.370 nan 0.000 0.503 7 D N -0.702 119.701 120.400 0.005 0.000 2.348 7 D HA 0.066 4.706 4.640 -0.000 0.000 0.211 7 D C 1.911 178.215 176.300 0.007 0.000 0.998 7 D CA 0.179 54.181 54.000 0.004 0.000 0.873 7 D CB 0.559 41.361 40.800 0.003 0.000 0.925 7 D HN 0.283 nan 8.370 nan 0.000 0.524 8 L N 0.030 121.259 121.223 0.010 0.000 2.500 8 L HA 0.205 4.545 4.340 -0.000 0.000 0.219 8 L C 0.776 177.655 176.870 0.015 0.000 1.057 8 L CA 0.231 55.080 54.840 0.015 0.000 0.854 8 L CB 0.363 42.432 42.059 0.017 0.000 1.078 8 L HN -0.061 nan 8.230 nan 0.000 0.480 9 E N -0.265 119.942 120.200 0.012 0.000 2.412 9 E HA 0.510 4.860 4.350 -0.000 0.000 0.279 9 E C -1.235 175.370 176.600 0.009 0.000 0.984 9 E CA -0.781 55.626 56.400 0.012 0.000 0.788 9 E CB 2.206 31.914 29.700 0.013 0.000 1.277 9 E HN -0.068 nan 8.360 nan 0.000 0.455 10 T N -1.381 113.177 114.554 0.008 0.000 2.903 10 T HA 0.396 4.746 4.350 -0.000 0.000 0.299 10 T C -0.063 174.640 174.700 0.006 0.000 1.093 10 T CA -0.793 61.311 62.100 0.006 0.000 1.002 10 T CB 1.412 70.283 68.868 0.005 0.000 1.127 10 T HN 0.381 nan 8.240 nan 0.000 0.488 11 T N 1.649 116.206 114.554 0.005 0.000 2.933 11 T HA 0.075 4.425 4.350 -0.000 0.000 0.306 11 T C 0.797 175.500 174.700 0.005 0.000 1.045 11 T CA -0.150 61.953 62.100 0.005 0.000 1.143 11 T CB -0.206 68.664 68.868 0.004 0.000 1.003 11 T HN 0.958 nan 8.240 nan 0.000 0.540 12 C N 7.705 127.008 119.300 0.005 0.000 2.634 12 C HA 0.203 4.663 4.460 -0.000 0.000 0.418 12 C C -0.548 174.444 174.990 0.004 0.000 1.373 12 C CA -1.644 57.377 59.018 0.005 0.000 1.756 12 C CB 0.006 27.750 27.740 0.006 0.000 2.589 12 C HN 0.692 nan 8.230 nan 0.000 0.602 13 P HA 0.047 nan 4.420 nan 0.000 0.245 13 P C 0.383 177.685 177.300 0.003 0.000 1.206 13 P CA 1.090 64.192 63.100 0.003 0.000 0.781 13 P CB 0.114 31.816 31.700 0.003 0.000 0.994 14 N N -0.567 118.135 118.700 0.004 0.000 2.322 14 N HA 0.006 4.746 4.740 -0.000 0.000 0.181 14 N C 1.285 176.797 175.510 0.003 0.000 1.088 14 N CA 0.609 53.661 53.050 0.003 0.000 0.885 14 N CB -0.302 38.187 38.487 0.004 0.000 1.013 14 N HN 0.307 nan 8.380 nan 0.000 0.472 15 C N -1.795 117.507 119.300 0.003 0.000 3.642 15 C HA 0.427 4.887 4.460 -0.000 0.000 0.305 15 C C 0.012 175.004 174.990 0.003 0.000 1.492 15 C CA -0.778 58.242 59.018 0.003 0.000 1.809 15 C CB -0.831 26.911 27.740 0.004 0.000 2.639 15 C HN 0.148 nan 8.230 nan 0.000 0.672 16 N N 1.649 120.351 118.700 0.003 0.000 2.738 16 N HA -0.106 4.634 4.740 -0.000 0.000 0.249 16 N C 1.124 176.636 175.510 0.003 0.000 1.047 16 N CA 1.961 55.013 53.050 0.003 0.000 0.707 16 N CB -1.703 36.785 38.487 0.003 0.000 0.937 16 N HN 1.618 nan 8.380 nan 0.000 0.545 17 G N -1.935 106.868 108.800 0.004 0.000 2.212 17 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.266 17 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.266 17 G C 1.138 176.041 174.900 0.004 0.000 0.978 17 G CA 1.572 46.674 45.100 0.004 0.000 0.632 17 G HN 1.229 nan 8.290 nan 0.000 0.537 18 S N -0.248 115.454 115.700 0.004 0.000 2.406 18 S HA 0.327 4.797 4.470 -0.000 0.000 0.228 18 S C 2.475 177.078 174.600 0.004 0.000 1.020 18 S CA 1.603 59.805 58.200 0.003 0.000 0.965 18 S CB -0.300 62.902 63.200 0.003 0.000 0.798 18 S HN 2.417 nan 8.310 nan 0.000 0.488 19 G N 1.338 110.140 108.800 0.004 0.000 2.143 19 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 19 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 19 G C -0.047 174.856 174.900 0.004 0.000 0.991 19 G CA 0.158 45.261 45.100 0.005 0.000 0.689 19 G HN 0.572 nan 8.290 nan 0.000 0.522 20 R N -0.253 120.249 120.500 0.004 0.000 2.621 20 R HA 0.533 4.873 4.340 -0.000 0.000 0.284 20 R C -0.584 175.718 176.300 0.003 0.000 0.998 20 R CA -0.838 55.264 56.100 0.003 0.000 0.895 20 R CB 1.647 31.949 30.300 0.003 0.000 1.195 20 R HN 0.385 nan 8.270 nan 0.000 0.450 21 E N 2.389 122.590 120.200 0.003 0.000 3.659 21 E HA 0.083 4.433 4.350 -0.000 0.000 0.217 21 E C -0.690 175.911 176.600 0.002 0.000 1.141 21 E CA -0.273 56.129 56.400 0.003 0.000 1.340 21 E CB 0.434 30.135 29.700 0.003 0.000 1.295 21 E HN 0.284 nan 8.360 nan 0.000 0.434 22 E N 1.800 122.001 120.200 0.002 0.000 3.513 22 E HA -0.153 4.197 4.350 -0.000 0.000 0.295 22 E C -1.671 174.930 176.600 0.002 0.000 0.838 22 E CA 0.190 56.591 56.400 0.002 0.000 0.995 22 E CB 0.237 29.938 29.700 0.002 0.000 0.968 22 E HN 0.436 nan 8.360 nan 0.000 0.532 23 P HA 0.165 nan 4.420 nan 0.000 0.254 23 P C -0.223 177.078 177.300 0.002 0.000 1.494 23 P CA 0.188 63.290 63.100 0.002 0.000 0.961 23 P CB 0.729 32.430 31.700 0.002 0.000 1.493 24 E N 1.335 121.536 120.200 0.002 0.000 2.299 24 E HA 0.418 4.768 4.350 -0.000 0.000 0.260 24 E C -2.658 173.944 176.600 0.003 0.000 0.944 24 E CA -2.451 53.950 56.400 0.002 0.000 0.815 24 E CB 1.239 30.940 29.700 0.002 0.000 1.252 24 E HN 0.088 nan 8.360 nan 0.000 0.418 25 P HA 0.032 nan 4.420 nan 0.000 0.275 25 P C 0.174 177.476 177.300 0.004 0.000 1.227 25 P CA -0.337 62.765 63.100 0.004 0.000 0.781 25 P CB 0.537 32.240 31.700 0.004 0.000 0.906 26 C N 6.113 125.415 119.300 0.004 0.000 2.638 26 C HA 0.119 4.579 4.460 -0.000 0.000 0.410 26 C C -0.960 174.033 174.990 0.005 0.000 1.404 26 C CA -1.170 57.850 59.018 0.004 0.000 1.651 26 C CB -1.049 26.694 27.740 0.004 0.000 2.495 26 C HN 0.453 nan 8.230 nan 0.000 0.606 27 P HA -0.091 nan 4.420 nan 0.000 0.220 27 P C 1.478 178.782 177.300 0.006 0.000 1.148 27 P CA 1.327 64.430 63.100 0.005 0.000 0.803 27 P CB -0.015 31.688 31.700 0.005 0.000 0.782 28 K N 0.012 120.416 120.400 0.006 0.000 2.057 28 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 28 K C 1.496 178.101 176.600 0.008 0.000 1.050 28 K CA 1.915 58.206 56.287 0.007 0.000 0.935 28 K CB -0.290 32.214 32.500 0.006 0.000 0.715 28 K HN 0.268 nan 8.250 nan 0.000 0.439 29 C N -0.974 118.330 119.300 0.008 0.000 3.183 29 C HA 0.405 4.865 4.460 -0.000 0.000 0.285 29 C C 0.725 175.720 174.990 0.009 0.000 1.313 29 C CA -0.675 58.349 59.018 0.009 0.000 1.711 29 C CB -0.610 27.134 27.740 0.008 0.000 2.135 29 C HN 0.593 nan 8.230 nan 0.000 0.651 30 L N 1.552 122.780 121.223 0.008 0.000 3.717 30 L HA -0.024 4.316 4.340 -0.000 0.000 0.411 30 L C 1.111 177.985 176.870 0.007 0.000 1.233 30 L CA 1.305 56.149 54.840 0.007 0.000 0.917 30 L CB -1.545 40.519 42.059 0.008 0.000 1.902 30 L HN 1.482 nan 8.230 nan 0.000 0.894 31 G N -1.288 107.516 108.800 0.006 0.000 2.179 31 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.260 31 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.260 31 G C 1.022 175.926 174.900 0.006 0.000 0.977 31 G CA 0.558 45.662 45.100 0.005 0.000 0.641 31 G HN 0.585 nan 8.290 nan 0.000 0.533 32 K N -0.145 120.259 120.400 0.007 0.000 2.305 32 K HA 0.348 4.668 4.320 -0.000 0.000 0.199 32 K C 2.087 178.692 176.600 0.007 0.000 1.047 32 K CA 0.726 57.017 56.287 0.007 0.000 0.976 32 K CB 0.034 32.540 32.500 0.009 0.000 0.765 32 K HN 1.296 nan 8.250 nan 0.000 0.474 33 G N 1.412 110.216 108.800 0.007 0.000 2.179 33 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 33 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 33 G C 0.153 175.057 174.900 0.007 0.000 0.977 33 G CA 0.372 45.476 45.100 0.006 0.000 0.641 33 G HN 0.264 nan 8.290 nan 0.000 0.533 34 V N -1.364 118.555 119.914 0.008 0.000 3.040 34 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 34 V C 0.127 176.227 176.094 0.010 0.000 1.115 34 V CA -1.029 61.276 62.300 0.008 0.000 0.998 34 V CB 2.192 34.020 31.823 0.009 0.000 1.042 34 V HN 1.133 nan 8.190 nan 0.000 0.433 35 I N -0.048 120.528 120.570 0.010 0.000 2.785 35 I HA 0.679 4.849 4.170 -0.000 0.000 0.302 35 I C -0.708 175.417 176.117 0.012 0.000 1.069 35 I CA -1.118 60.188 61.300 0.011 0.000 1.045 35 I CB 2.158 40.164 38.000 0.009 0.000 1.236 35 I HN 0.623 nan 8.210 nan 0.000 0.429 36 L N 3.292 124.524 121.223 0.015 0.000 2.417 36 L HA 0.349 4.689 4.340 -0.000 0.000 0.268 36 L C 0.970 177.848 176.870 0.013 0.000 1.158 36 L CA -0.373 54.478 54.840 0.018 0.000 0.819 36 L CB 1.159 43.233 42.059 0.024 0.000 1.112 36 L HN 0.831 nan 8.230 nan 0.000 0.458 37 T N -1.085 113.477 114.554 0.013 0.000 2.810 37 T HA 0.381 4.731 4.350 -0.000 0.000 0.277 37 T C 1.159 175.864 174.700 0.009 0.000 0.973 37 T CA -0.156 61.949 62.100 0.009 0.000 0.949 37 T CB 1.412 70.284 68.868 0.007 0.000 1.075 37 T HN 0.620 nan 8.240 nan 0.000 0.537 38 A N 0.055 122.877 122.820 0.003 0.000 1.933 38 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 38 A C 2.390 179.976 177.584 0.003 0.000 1.175 38 A CA 2.025 54.062 52.037 -0.000 0.000 0.628 38 A CB -1.258 17.738 19.000 -0.006 0.000 0.814 38 A HN 0.863 nan 8.150 nan 0.000 0.444 39 Q N -0.095 119.707 119.800 0.004 0.000 2.079 39 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 39 Q C 1.957 177.968 176.000 0.019 0.000 0.974 39 Q CA 2.176 57.982 55.803 0.006 0.000 0.840 39 Q CB -1.035 27.704 28.738 0.002 0.000 0.898 39 Q HN 0.465 nan 8.270 nan 0.000 0.430 40 G N -0.528 108.286 108.800 0.022 0.000 2.418 40 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 40 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 40 G C 1.584 176.513 174.900 0.049 0.000 1.158 40 G CA 0.966 46.086 45.100 0.033 0.000 0.771 40 G HN 0.452 nan 8.290 nan 0.000 0.545 41 S N -0.190 115.536 115.700 0.043 0.000 2.368 41 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 41 S C 2.516 177.167 174.600 0.085 0.000 1.030 41 S CA 2.190 60.424 58.200 0.056 0.000 0.999 41 S CB -0.594 62.622 63.200 0.028 0.000 0.844 41 S HN 0.356 nan 8.310 nan 0.000 0.459 42 T N 2.755 117.344 114.554 0.058 0.000 2.746 42 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 42 T C 1.711 176.497 174.700 0.144 0.000 1.039 42 T CA 1.513 63.656 62.100 0.073 0.000 1.142 42 T CB -0.371 68.509 68.868 0.020 0.000 0.866 42 T HN 0.317 nan 8.240 nan 0.000 0.444 43 L N 0.140 121.432 121.223 0.115 0.000 2.027 43 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 43 L C 2.469 179.466 176.870 0.210 0.000 1.074 43 L CA 0.820 55.753 54.840 0.156 0.000 0.745 43 L CB -0.566 41.550 42.059 0.095 0.000 0.898 43 L HN 0.222 nan 8.230 nan 0.000 0.433 44 L N -0.614 120.698 121.223 0.149 0.000 2.017 44 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 44 L C 2.704 179.648 176.870 0.124 0.000 1.073 44 L CA 1.856 56.765 54.840 0.116 0.000 0.745 44 L CB -0.922 41.188 42.059 0.085 0.000 0.894 44 L HN 0.288 nan 8.230 nan 0.000 0.432 45 H N -1.307 117.809 119.070 0.076 0.000 2.352 45 H HA -0.266 4.290 4.556 -0.000 0.000 0.299 45 H C 2.172 177.546 175.328 0.076 0.000 1.097 45 H CA 2.353 58.434 56.048 0.056 0.000 1.311 45 H CB -0.306 29.493 29.762 0.060 0.000 1.377 45 H HN 0.483 nan 8.280 nan 0.000 0.504 46 F N 1.094 121.122 119.950 0.131 0.000 2.075 46 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 46 F C 2.398 178.253 175.800 0.092 0.000 1.113 46 F CA 1.298 59.377 58.000 0.132 0.000 1.218 46 F CB -0.327 38.757 39.000 0.140 0.000 0.984 46 F HN 0.033 nan 8.300 nan 0.000 0.472 47 I N 1.092 121.638 120.570 -0.040 0.000 2.127 47 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 47 I C 2.295 178.282 176.117 -0.216 0.000 1.075 47 I CA 1.642 62.844 61.300 -0.163 0.000 1.334 47 I CB -1.486 36.519 38.000 0.008 0.000 1.040 47 I HN 0.243 nan 8.210 nan 0.000 0.405 48 K N 0.584 120.878 120.400 -0.177 0.000 2.063 48 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 48 K C 2.135 178.502 176.600 -0.388 0.000 1.048 48 K CA 1.595 57.754 56.287 -0.214 0.000 0.928 48 K CB -0.217 32.178 32.500 -0.174 0.000 0.713 48 K HN 0.246 nan 8.250 nan 0.000 0.442 49 K N 0.326 120.411 120.400 -0.524 0.000 2.097 49 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 49 K C 1.801 177.792 176.600 -1.016 0.000 1.049 49 K CA 1.440 57.269 56.287 -0.763 0.000 0.933 49 K CB 0.049 32.121 32.500 -0.714 0.000 0.717 49 K HN 0.330 nan 8.250 nan 0.000 0.442 50 H N -0.663 118.044 119.070 -0.605 0.000 2.486 50 H HA 0.094 4.650 4.556 -0.000 0.000 0.287 50 H C 1.961 177.095 175.328 -0.325 0.000 1.010 50 H CA 1.012 56.771 56.048 -0.482 0.000 1.324 50 H CB 0.410 29.861 29.762 -0.518 0.000 1.446 50 H HN 0.208 nan 8.280 nan 0.000 0.537 51 I N -0.518 119.938 120.570 -0.190 0.000 3.427 51 I HA -0.107 4.063 4.170 -0.000 0.000 0.288 51 I C 1.071 177.190 176.117 0.004 0.000 1.249 51 I CA 0.286 61.545 61.300 -0.068 0.000 1.421 51 I CB 0.077 38.040 38.000 -0.061 0.000 1.086 51 I HN 0.254 nan 8.210 nan 0.000 0.448 52 H N 0.887 119.891 119.070 -0.110 0.000 5.124 52 H HA -0.233 4.323 4.556 -0.000 0.000 0.068 52 H C 0.262 175.543 175.328 -0.078 0.000 0.548 52 H CA 2.127 58.111 56.048 -0.105 0.000 1.054 52 H CB -0.712 28.998 29.762 -0.087 0.000 0.498 52 H HN 0.482 nan 8.280 nan 0.000 0.739 53 E N 0.000 120.239 120.200 0.065 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.415 56.400 0.025 0.000 0.000 53 E CB 0.000 29.715 29.700 0.026 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000