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_k 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 0.000 176.300 176.300 -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 0.002 0.000 1.302 2 V N 1.129 121.042 119.914 -0.002 0.000 2.261 2 V HA -0.015 4.105 4.120 -0.000 0.000 0.246 2 V C 1.061 177.153 176.094 -0.003 0.000 1.047 2 V CA 1.592 63.890 62.300 -0.004 0.000 1.015 2 V CB -0.298 31.521 31.823 -0.006 0.000 0.642 2 V HN 0.668 nan 8.190 nan 0.000 0.446 3 I N 0.417 120.986 120.570 -0.001 0.000 2.382 3 I HA 0.559 4.729 4.170 -0.000 0.000 0.285 3 I C 0.064 176.183 176.117 0.004 0.000 1.007 3 I CA -0.341 60.959 61.300 0.001 0.000 1.142 3 I CB 1.258 39.259 38.000 0.002 0.000 1.289 3 I HN 0.160 nan 8.210 nan 0.000 0.453 4 A N 4.379 127.201 122.820 0.004 0.000 2.252 4 A HA 0.455 4.775 4.320 -0.000 0.000 0.305 4 A C 1.229 178.817 177.584 0.007 0.000 1.097 4 A CA -0.281 51.759 52.037 0.005 0.000 0.849 4 A CB 0.583 19.585 19.000 0.003 0.000 1.142 4 A HN 0.729 nan 8.150 nan 0.000 0.499 5 T N 0.532 115.091 114.554 0.007 0.000 2.665 5 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 5 T C 0.884 175.588 174.700 0.008 0.000 1.035 5 T CA 2.203 64.308 62.100 0.009 0.000 1.151 5 T CB -0.370 68.503 68.868 0.008 0.000 0.862 5 T HN 0.685 nan 8.240 nan 0.000 0.438 6 D N 1.026 121.430 120.400 0.006 0.000 2.392 6 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 6 D C 1.360 177.663 176.300 0.005 0.000 1.003 6 D CA 0.537 54.540 54.000 0.005 0.000 0.917 6 D CB -0.204 40.598 40.800 0.004 0.000 0.890 6 D HN 0.385 nan 8.370 nan 0.000 0.532 7 D N -0.653 119.751 120.400 0.006 0.000 2.354 7 D HA 0.092 4.732 4.640 -0.000 0.000 0.209 7 D C 1.953 178.258 176.300 0.008 0.000 1.015 7 D CA 0.128 54.131 54.000 0.005 0.000 0.867 7 D CB 0.690 41.492 40.800 0.003 0.000 0.933 7 D HN 0.264 nan 8.370 nan 0.000 0.520 8 L N 0.166 121.395 121.223 0.010 0.000 2.388 8 L HA 0.188 4.528 4.340 -0.000 0.000 0.209 8 L C 0.719 177.598 176.870 0.015 0.000 1.061 8 L CA 0.301 55.150 54.840 0.015 0.000 0.834 8 L CB 0.356 42.426 42.059 0.018 0.000 1.029 8 L HN -0.067 nan 8.230 nan 0.000 0.473 9 E N -0.349 119.858 120.200 0.012 0.000 2.383 9 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 9 E C -1.161 175.444 176.600 0.008 0.000 0.918 9 E CA -0.800 55.606 56.400 0.011 0.000 0.764 9 E CB 2.108 31.816 29.700 0.012 0.000 1.252 9 E HN -0.060 nan 8.360 nan 0.000 0.449 10 T N -1.142 113.416 114.554 0.008 0.000 2.916 10 T HA 0.400 4.750 4.350 -0.000 0.000 0.292 10 T C 0.024 174.728 174.700 0.006 0.000 1.055 10 T CA -0.820 61.284 62.100 0.006 0.000 1.009 10 T CB 1.421 70.292 68.868 0.005 0.000 1.118 10 T HN 0.372 nan 8.240 nan 0.000 0.497 11 T N 1.678 116.235 114.554 0.005 0.000 2.905 11 T HA 0.064 4.414 4.350 -0.000 0.000 0.299 11 T C 0.774 175.477 174.700 0.004 0.000 1.024 11 T CA -0.197 61.906 62.100 0.004 0.000 1.151 11 T CB -0.385 68.485 68.868 0.004 0.000 0.987 11 T HN 0.951 nan 8.240 nan 0.000 0.535 12 C N 8.486 127.789 119.300 0.005 0.000 2.638 12 C HA 0.165 4.625 4.460 -0.000 0.000 0.410 12 C C -0.394 174.598 174.990 0.004 0.000 1.404 12 C CA -1.735 57.285 59.018 0.004 0.000 1.651 12 C CB -0.080 27.663 27.740 0.005 0.000 2.495 12 C HN 0.688 nan 8.230 nan 0.000 0.606 13 P HA -0.069 nan 4.420 nan 0.000 0.229 13 P C 0.968 178.269 177.300 0.002 0.000 1.160 13 P CA 1.274 64.375 63.100 0.003 0.000 0.777 13 P CB 0.075 31.776 31.700 0.002 0.000 0.814 14 N N 0.764 119.466 118.700 0.003 0.000 2.197 14 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 14 N C 1.603 177.114 175.510 0.003 0.000 1.030 14 N CA 1.593 54.645 53.050 0.003 0.000 0.851 14 N CB -0.741 37.747 38.487 0.003 0.000 1.003 14 N HN 0.179 nan 8.380 nan 0.000 0.430 15 C N -1.437 117.865 119.300 0.003 0.000 2.926 15 C HA 0.469 4.929 4.460 -0.000 0.000 0.272 15 C C 0.385 175.377 174.990 0.003 0.000 1.249 15 C CA -0.574 58.446 59.018 0.003 0.000 1.691 15 C CB -1.153 26.589 27.740 0.003 0.000 1.983 15 C HN 0.393 nan 8.230 nan 0.000 0.615 16 N N 1.293 119.995 118.700 0.003 0.000 2.725 16 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 16 N C 1.074 176.586 175.510 0.003 0.000 1.103 16 N CA 1.803 54.855 53.050 0.003 0.000 0.707 16 N CB -1.572 36.917 38.487 0.002 0.000 1.043 16 N HN 1.400 nan 8.380 nan 0.000 0.553 17 G N -2.020 106.782 108.800 0.003 0.000 2.234 17 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.235 17 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.235 17 G C 1.050 175.952 174.900 0.004 0.000 0.997 17 G CA 1.166 46.268 45.100 0.004 0.000 0.623 17 G HN 1.097 nan 8.290 nan 0.000 0.514 18 S N 0.314 116.016 115.700 0.003 0.000 2.399 18 S HA 0.282 4.752 4.470 -0.000 0.000 0.231 18 S C 2.629 177.231 174.600 0.003 0.000 1.022 18 S CA 1.915 60.117 58.200 0.003 0.000 0.983 18 S CB -0.473 62.729 63.200 0.003 0.000 0.803 18 S HN 2.498 nan 8.310 nan 0.000 0.480 19 G N 1.124 109.926 108.800 0.004 0.000 2.162 19 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 19 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 19 G C 0.153 175.055 174.900 0.004 0.000 0.976 19 G CA 0.401 45.504 45.100 0.004 0.000 0.655 19 G HN 0.676 nan 8.290 nan 0.000 0.533 20 R N -0.562 119.940 120.500 0.003 0.000 2.912 20 R HA 0.724 5.064 4.340 -0.000 0.000 0.262 20 R C -0.507 175.795 176.300 0.003 0.000 1.057 20 R CA -0.688 55.414 56.100 0.003 0.000 0.981 20 R CB 1.617 31.919 30.300 0.003 0.000 1.201 20 R HN 0.209 nan 8.270 nan 0.000 0.484 21 E N 1.577 121.779 120.200 0.002 0.000 3.286 21 E HA 0.054 4.404 4.350 -0.000 0.000 0.309 21 E C -0.955 175.647 176.600 0.002 0.000 1.174 21 E CA -0.160 56.241 56.400 0.002 0.000 0.984 21 E CB 0.488 30.189 29.700 0.002 0.000 1.401 21 E HN 0.371 nan 8.360 nan 0.000 0.388 22 E N 1.779 121.980 120.200 0.002 0.000 2.812 22 E HA -0.101 4.249 4.350 -0.000 0.000 0.276 22 E C -1.612 174.989 176.600 0.002 0.000 0.946 22 E CA -0.121 56.280 56.400 0.002 0.000 0.971 22 E CB 0.309 30.010 29.700 0.002 0.000 0.960 22 E HN 0.412 nan 8.360 nan 0.000 0.479 23 P HA 0.155 nan 4.420 nan 0.000 0.249 23 P C -0.281 177.020 177.300 0.002 0.000 1.544 23 P CA 0.231 63.332 63.100 0.002 0.000 0.932 23 P CB 0.646 32.346 31.700 0.001 0.000 1.524 24 E N 1.297 121.498 120.200 0.002 0.000 2.281 24 E HA 0.425 4.775 4.350 -0.000 0.000 0.262 24 E C -2.653 173.948 176.600 0.002 0.000 0.933 24 E CA -2.510 53.891 56.400 0.002 0.000 0.809 24 E CB 1.146 30.848 29.700 0.002 0.000 1.242 24 E HN 0.085 nan 8.360 nan 0.000 0.418 25 P HA 0.044 nan 4.420 nan 0.000 0.275 25 P C 0.175 177.477 177.300 0.003 0.000 1.227 25 P CA -0.371 62.731 63.100 0.003 0.000 0.781 25 P CB 0.583 32.285 31.700 0.003 0.000 0.906 26 C N 5.934 125.236 119.300 0.003 0.000 2.590 26 C HA 0.076 4.536 4.460 -0.000 0.000 0.411 26 C C -0.920 174.072 174.990 0.004 0.000 1.420 26 C CA -0.997 58.023 59.018 0.004 0.000 1.643 26 C CB -1.086 26.656 27.740 0.004 0.000 2.528 26 C HN 0.465 nan 8.230 nan 0.000 0.606 27 P HA -0.038 nan 4.420 nan 0.000 0.225 27 P C 1.310 178.613 177.300 0.005 0.000 1.156 27 P CA 1.125 64.227 63.100 0.004 0.000 0.787 27 P CB -0.037 31.666 31.700 0.004 0.000 0.802 28 K N 0.128 120.531 120.400 0.005 0.000 2.167 28 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 28 K C 1.137 177.741 176.600 0.006 0.000 1.052 28 K CA 1.539 57.829 56.287 0.005 0.000 0.956 28 K CB -0.083 32.419 32.500 0.004 0.000 0.735 28 K HN 0.252 nan 8.250 nan 0.000 0.451 29 C N -1.175 118.129 119.300 0.006 0.000 3.385 29 C HA 0.472 4.932 4.460 -0.000 0.000 0.288 29 C C 0.800 175.794 174.990 0.007 0.000 1.429 29 C CA -0.809 58.213 59.018 0.007 0.000 1.778 29 C CB -0.806 26.938 27.740 0.007 0.000 2.503 29 C HN 0.499 nan 8.230 nan 0.000 0.646 30 L N 1.322 122.549 121.223 0.006 0.000 3.843 30 L HA -0.201 4.139 4.340 -0.000 0.000 0.411 30 L C 1.484 178.358 176.870 0.006 0.000 1.205 30 L CA 0.959 55.803 54.840 0.006 0.000 0.945 30 L CB -1.750 40.313 42.059 0.007 0.000 1.929 30 L HN 0.972 nan 8.230 nan 0.000 0.934 31 G N -1.066 107.738 108.800 0.005 0.000 2.162 31 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 31 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 31 G C 0.876 175.779 174.900 0.005 0.000 0.976 31 G CA 0.688 45.791 45.100 0.005 0.000 0.655 31 G HN 0.524 nan 8.290 nan 0.000 0.533 32 K N -0.392 120.011 120.400 0.006 0.000 2.167 32 K HA 0.331 4.651 4.320 -0.000 0.000 0.203 32 K C 2.138 178.742 176.600 0.006 0.000 1.052 32 K CA 0.876 57.167 56.287 0.007 0.000 0.956 32 K CB -0.048 32.457 32.500 0.008 0.000 0.735 32 K HN 1.307 nan 8.250 nan 0.000 0.451 33 G N 1.069 109.873 108.800 0.006 0.000 2.175 33 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 33 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 33 G C 0.075 174.979 174.900 0.006 0.000 0.982 33 G CA 0.200 45.303 45.100 0.005 0.000 0.641 33 G HN 0.275 nan 8.290 nan 0.000 0.527 34 V N -1.157 118.761 119.914 0.007 0.000 3.078 34 V HA 0.910 5.030 4.120 -0.000 0.000 0.311 34 V C 0.206 176.305 176.094 0.009 0.000 1.138 34 V CA -0.945 61.360 62.300 0.008 0.000 1.007 34 V CB 2.082 33.910 31.823 0.008 0.000 1.045 34 V HN 1.088 nan 8.190 nan 0.000 0.432 35 I N -0.000 120.575 120.570 0.009 0.000 3.023 35 I HA 0.713 4.883 4.170 -0.000 0.000 0.312 35 I C -0.844 175.280 176.117 0.011 0.000 1.056 35 I CA -1.269 60.036 61.300 0.010 0.000 1.033 35 I CB 2.138 40.142 38.000 0.008 0.000 1.233 35 I HN 0.579 nan 8.210 nan 0.000 0.462 36 L N 2.093 123.324 121.223 0.013 0.000 2.312 36 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 36 L C 0.610 177.488 176.870 0.012 0.000 1.070 36 L CA -0.559 54.290 54.840 0.016 0.000 0.805 36 L CB 1.644 43.716 42.059 0.022 0.000 1.174 36 L HN 0.806 nan 8.230 nan 0.000 0.434 37 T N -0.774 113.787 114.554 0.012 0.000 2.816 37 T HA 0.336 4.686 4.350 -0.000 0.000 0.282 37 T C 1.224 175.929 174.700 0.009 0.000 0.993 37 T CA -0.143 61.962 62.100 0.008 0.000 0.994 37 T CB 1.517 70.389 68.868 0.007 0.000 1.025 37 T HN 0.635 nan 8.240 nan 0.000 0.529 38 A N 0.367 123.189 122.820 0.004 0.000 1.908 38 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 38 A C 2.387 179.974 177.584 0.005 0.000 1.181 38 A CA 2.086 54.123 52.037 0.001 0.000 0.627 38 A CB -1.247 17.749 19.000 -0.005 0.000 0.818 38 A HN 0.892 nan 8.150 nan 0.000 0.445 39 Q N -0.112 119.692 119.800 0.005 0.000 2.084 39 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 39 Q C 1.928 177.940 176.000 0.021 0.000 0.978 39 Q CA 2.237 58.045 55.803 0.008 0.000 0.844 39 Q CB -0.974 27.766 28.738 0.003 0.000 0.898 39 Q HN 0.481 nan 8.270 nan 0.000 0.426 40 G N -0.692 108.122 108.800 0.024 0.000 2.402 40 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 40 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 40 G C 1.555 176.485 174.900 0.050 0.000 1.162 40 G CA 0.842 45.963 45.100 0.035 0.000 0.777 40 G HN 0.449 nan 8.290 nan 0.000 0.539 41 S N -0.126 115.600 115.700 0.043 0.000 2.399 41 S HA -0.106 4.363 4.470 -0.000 0.000 0.231 41 S C 2.442 177.093 174.600 0.085 0.000 1.022 41 S CA 2.174 60.407 58.200 0.055 0.000 0.983 41 S CB -0.431 62.785 63.200 0.028 0.000 0.803 41 S HN 0.359 nan 8.310 nan 0.000 0.480 42 T N 2.322 116.916 114.554 0.066 0.000 2.851 42 T HA 0.147 4.497 4.350 -0.000 0.000 0.262 42 T C 1.709 176.499 174.700 0.149 0.000 1.043 42 T CA 1.108 63.258 62.100 0.083 0.000 1.140 42 T CB -0.237 68.648 68.868 0.029 0.000 0.872 42 T HN 0.302 nan 8.240 nan 0.000 0.446 43 L N 0.351 121.645 121.223 0.118 0.000 2.027 43 L HA -0.014 4.325 4.340 -0.000 0.000 0.206 43 L C 2.452 179.452 176.870 0.217 0.000 1.074 43 L CA 0.812 55.748 54.840 0.160 0.000 0.745 43 L CB -0.540 41.579 42.059 0.100 0.000 0.898 43 L HN 0.213 nan 8.230 nan 0.000 0.433 44 L N -0.539 120.775 121.223 0.152 0.000 2.017 44 L HA -0.281 4.059 4.340 -0.000 0.000 0.208 44 L C 2.732 179.680 176.870 0.129 0.000 1.073 44 L CA 1.832 56.743 54.840 0.119 0.000 0.745 44 L CB -0.861 41.250 42.059 0.086 0.000 0.894 44 L HN 0.293 nan 8.230 nan 0.000 0.432 45 H N -1.471 117.648 119.070 0.082 0.000 2.421 45 H HA -0.247 4.309 4.556 -0.000 0.000 0.298 45 H C 2.078 177.467 175.328 0.101 0.000 1.087 45 H CA 2.073 58.159 56.048 0.064 0.000 1.330 45 H CB -0.120 29.678 29.762 0.060 0.000 1.388 45 H HN 0.481 nan 8.280 nan 0.000 0.526 46 F N 1.151 121.162 119.950 0.101 0.000 2.113 46 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 46 F C 2.280 178.138 175.800 0.097 0.000 1.103 46 F CA 0.891 58.962 58.000 0.119 0.000 1.248 46 F CB -0.479 38.600 39.000 0.132 0.000 0.999 46 F HN 0.014 nan 8.300 nan 0.000 0.475 47 I N 0.991 121.521 120.570 -0.065 0.000 2.113 47 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 47 I C 2.347 178.340 176.117 -0.207 0.000 1.070 47 I CA 1.539 62.727 61.300 -0.187 0.000 1.332 47 I CB -1.475 36.519 38.000 -0.009 0.000 1.044 47 I HN 0.187 nan 8.210 nan 0.000 0.402 48 K N 0.614 120.919 120.400 -0.159 0.000 2.089 48 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 48 K C 2.144 178.550 176.600 -0.324 0.000 1.048 48 K CA 1.839 58.013 56.287 -0.187 0.000 0.926 48 K CB -0.203 32.202 32.500 -0.159 0.000 0.714 48 K HN 0.247 nan 8.250 nan 0.000 0.448 49 K N 0.159 120.286 120.400 -0.454 0.000 2.057 49 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 49 K C 1.787 177.898 176.600 -0.815 0.000 1.050 49 K CA 1.359 57.252 56.287 -0.657 0.000 0.935 49 K CB 0.048 32.137 32.500 -0.685 0.000 0.715 49 K HN 0.329 nan 8.250 nan 0.000 0.439 50 H N -0.562 118.206 119.070 -0.503 0.000 2.525 50 H HA 0.085 4.641 4.556 -0.000 0.000 0.275 50 H C 1.876 177.109 175.328 -0.158 0.000 0.984 50 H CA 0.955 56.784 56.048 -0.365 0.000 1.264 50 H CB 0.457 29.951 29.762 -0.447 0.000 1.432 50 H HN 0.227 nan 8.280 nan 0.000 0.549 51 I N -0.685 119.840 120.570 -0.075 0.000 3.462 51 I HA -0.101 4.069 4.170 -0.000 0.000 0.290 51 I C 0.891 177.088 176.117 0.134 0.000 1.236 51 I CA 0.326 61.646 61.300 0.033 0.000 1.418 51 I CB 0.087 38.075 38.000 -0.021 0.000 1.102 51 I HN 0.293 nan 8.210 nan 0.000 0.441 52 H N -0.623 118.382 119.070 -0.109 0.000 4.807 52 H HA -0.178 4.378 4.556 -0.000 0.000 0.103 52 H C 0.430 175.714 175.328 -0.074 0.000 0.622 52 H CA 1.542 57.530 56.048 -0.099 0.000 1.203 52 H CB -0.695 29.019 29.762 -0.080 0.000 0.637 52 H HN 0.367 nan 8.280 nan 0.000 0.601 53 E N 0.000 120.232 120.200 0.054 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.410 56.400 0.017 0.000 0.000 53 E CB 0.000 29.712 29.700 0.020 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000