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_D 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 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 0.944 120.856 119.914 -0.003 0.000 2.392 2 V HA -0.067 4.053 4.120 -0.000 0.000 0.249 2 V C 1.009 177.101 176.094 -0.005 0.000 1.059 2 V CA 1.673 63.969 62.300 -0.005 0.000 1.051 2 V CB -0.547 31.271 31.823 -0.008 0.000 0.658 2 V HN 0.668 nan 8.190 nan 0.000 0.455 3 I N 0.238 120.807 120.570 -0.003 0.000 2.493 3 I HA 0.575 4.745 4.170 -0.000 0.000 0.279 3 I C 0.008 176.127 176.117 0.002 0.000 1.045 3 I CA -0.301 60.998 61.300 -0.001 0.000 1.106 3 I CB 1.268 39.267 38.000 -0.001 0.000 1.216 3 I HN 0.118 nan 8.210 nan 0.000 0.459 4 A N 3.960 126.781 122.820 0.002 0.000 2.252 4 A HA 0.515 4.835 4.320 -0.000 0.000 0.305 4 A C 1.232 178.819 177.584 0.006 0.000 1.097 4 A CA -0.241 51.798 52.037 0.004 0.000 0.849 4 A CB 0.591 19.592 19.000 0.002 0.000 1.142 4 A HN 0.664 nan 8.150 nan 0.000 0.499 5 T N 0.428 114.986 114.554 0.006 0.000 2.720 5 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 5 T C 0.988 175.692 174.700 0.007 0.000 1.037 5 T CA 2.060 64.165 62.100 0.008 0.000 1.144 5 T CB -0.332 68.540 68.868 0.007 0.000 0.864 5 T HN 0.658 nan 8.240 nan 0.000 0.444 6 D N 1.072 121.475 120.400 0.005 0.000 2.350 6 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 6 D C 1.481 177.783 176.300 0.004 0.000 0.968 6 D CA 0.659 54.662 54.000 0.005 0.000 0.894 6 D CB -0.207 40.595 40.800 0.003 0.000 0.909 6 D HN 0.379 nan 8.370 nan 0.000 0.520 7 D N -0.494 119.909 120.400 0.004 0.000 2.348 7 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 7 D C 2.007 178.311 176.300 0.006 0.000 0.998 7 D CA 0.173 54.175 54.000 0.003 0.000 0.873 7 D CB 0.614 41.415 40.800 0.002 0.000 0.925 7 D HN 0.281 nan 8.370 nan 0.000 0.524 8 L N 0.030 121.259 121.223 0.009 0.000 2.500 8 L HA 0.199 4.539 4.340 -0.000 0.000 0.219 8 L C 0.762 177.641 176.870 0.014 0.000 1.057 8 L CA 0.234 55.082 54.840 0.013 0.000 0.854 8 L CB 0.344 42.413 42.059 0.016 0.000 1.078 8 L HN -0.066 nan 8.230 nan 0.000 0.480 9 E N -0.397 119.810 120.200 0.011 0.000 2.413 9 E HA 0.521 4.870 4.350 -0.000 0.000 0.277 9 E C -1.127 175.478 176.600 0.008 0.000 0.958 9 E CA -0.805 55.602 56.400 0.011 0.000 0.779 9 E CB 2.189 31.896 29.700 0.013 0.000 1.278 9 E HN -0.068 nan 8.360 nan 0.000 0.456 10 T N -1.561 112.997 114.554 0.008 0.000 2.896 10 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 10 T C -0.151 174.553 174.700 0.006 0.000 1.108 10 T CA -0.798 61.305 62.100 0.006 0.000 1.004 10 T CB 1.347 70.218 68.868 0.005 0.000 1.159 10 T HN 0.382 nan 8.240 nan 0.000 0.499 11 T N 1.773 116.330 114.554 0.005 0.000 2.849 11 T HA 0.062 4.412 4.350 -0.000 0.000 0.289 11 T C 0.864 175.567 174.700 0.005 0.000 1.010 11 T CA -0.197 61.906 62.100 0.005 0.000 1.161 11 T CB -0.546 68.324 68.868 0.004 0.000 0.989 11 T HN 0.981 nan 8.240 nan 0.000 0.523 12 C N 8.298 127.601 119.300 0.005 0.000 2.633 12 C HA 0.193 4.653 4.460 -0.000 0.000 0.415 12 C C -0.419 174.573 174.990 0.004 0.000 1.393 12 C CA -1.687 57.334 59.018 0.005 0.000 1.700 12 C CB -0.058 27.685 27.740 0.005 0.000 2.541 12 C HN 0.697 nan 8.230 nan 0.000 0.603 13 P HA -0.036 nan 4.420 nan 0.000 0.236 13 P C 0.907 178.209 177.300 0.003 0.000 1.177 13 P CA 1.178 64.280 63.100 0.003 0.000 0.773 13 P CB 0.008 31.710 31.700 0.003 0.000 0.878 14 N N 0.740 119.442 118.700 0.003 0.000 2.207 14 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 14 N C 1.511 177.023 175.510 0.003 0.000 1.020 14 N CA 1.543 54.595 53.050 0.003 0.000 0.858 14 N CB -0.487 38.002 38.487 0.003 0.000 0.991 14 N HN 0.176 nan 8.380 nan 0.000 0.427 15 C N -1.757 117.545 119.300 0.003 0.000 3.183 15 C HA 0.491 4.951 4.460 -0.000 0.000 0.285 15 C C 0.337 175.329 174.990 0.003 0.000 1.313 15 C CA -0.697 58.322 59.018 0.003 0.000 1.711 15 C CB -1.120 26.622 27.740 0.003 0.000 2.135 15 C HN 0.383 nan 8.230 nan 0.000 0.651 16 N N 1.332 120.033 118.700 0.003 0.000 2.741 16 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 16 N C 1.099 176.611 175.510 0.003 0.000 1.115 16 N CA 1.758 54.810 53.050 0.003 0.000 0.724 16 N CB -1.610 36.879 38.487 0.002 0.000 1.090 16 N HN 1.457 nan 8.380 nan 0.000 0.558 17 G N -1.835 106.967 108.800 0.004 0.000 2.194 17 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.236 17 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.236 17 G C 0.980 175.883 174.900 0.004 0.000 0.987 17 G CA 1.272 46.375 45.100 0.004 0.000 0.635 17 G HN 1.052 nan 8.290 nan 0.000 0.520 18 S N -0.003 115.699 115.700 0.003 0.000 2.428 18 S HA 0.327 4.797 4.470 -0.000 0.000 0.230 18 S C 2.556 177.158 174.600 0.004 0.000 1.014 18 S CA 1.797 59.999 58.200 0.003 0.000 0.957 18 S CB -0.249 62.952 63.200 0.003 0.000 0.784 18 S HN 2.444 nan 8.310 nan 0.000 0.499 19 G N 1.099 109.901 108.800 0.004 0.000 2.179 19 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 19 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 19 G C 0.083 174.985 174.900 0.004 0.000 0.977 19 G CA 0.218 45.321 45.100 0.004 0.000 0.641 19 G HN 0.568 nan 8.290 nan 0.000 0.533 20 R N 0.187 120.689 120.500 0.003 0.000 2.711 20 R HA 0.679 5.019 4.340 -0.000 0.000 0.284 20 R C -0.387 175.914 176.300 0.003 0.000 0.968 20 R CA -0.836 55.266 56.100 0.003 0.000 0.924 20 R CB 1.581 31.883 30.300 0.003 0.000 1.162 20 R HN 0.422 nan 8.270 nan 0.000 0.465 21 E N 1.942 122.144 120.200 0.003 0.000 3.386 21 E HA 0.098 4.448 4.350 -0.000 0.000 0.236 21 E C -0.796 175.806 176.600 0.002 0.000 1.227 21 E CA -0.279 56.123 56.400 0.002 0.000 0.970 21 E CB 0.520 30.221 29.700 0.003 0.000 1.343 21 E HN 0.277 nan 8.360 nan 0.000 0.397 22 E N 2.512 122.713 120.200 0.002 0.000 2.760 22 E HA -0.079 4.271 4.350 -0.000 0.000 0.268 22 E C -1.527 175.074 176.600 0.002 0.000 0.935 22 E CA -0.363 56.038 56.400 0.002 0.000 0.960 22 E CB 0.373 30.074 29.700 0.002 0.000 0.931 22 E HN 0.469 nan 8.360 nan 0.000 0.483 23 P HA 0.151 nan 4.420 nan 0.000 0.253 23 P C -0.262 177.039 177.300 0.002 0.000 1.459 23 P CA 0.238 63.339 63.100 0.002 0.000 0.908 23 P CB 0.700 32.401 31.700 0.002 0.000 1.470 24 E N 1.209 121.411 120.200 0.002 0.000 2.281 24 E HA 0.410 4.760 4.350 -0.000 0.000 0.262 24 E C -2.661 173.940 176.600 0.003 0.000 0.933 24 E CA -2.572 53.829 56.400 0.002 0.000 0.809 24 E CB 1.023 30.724 29.700 0.002 0.000 1.242 24 E HN 0.064 nan 8.360 nan 0.000 0.418 25 P HA -0.007 nan 4.420 nan 0.000 0.271 25 P C 0.251 177.553 177.300 0.003 0.000 1.216 25 P CA -0.264 62.838 63.100 0.003 0.000 0.776 25 P CB 0.464 32.166 31.700 0.003 0.000 0.881 26 C N 6.466 125.768 119.300 0.004 0.000 2.590 26 C HA 0.093 4.553 4.460 -0.000 0.000 0.411 26 C C -0.694 174.299 174.990 0.004 0.000 1.420 26 C CA -1.183 57.837 59.018 0.004 0.000 1.643 26 C CB -0.886 26.856 27.740 0.004 0.000 2.528 26 C HN 0.478 nan 8.230 nan 0.000 0.606 27 P HA -0.053 nan 4.420 nan 0.000 0.229 27 P C 1.164 178.467 177.300 0.005 0.000 1.160 27 P CA 1.233 64.336 63.100 0.004 0.000 0.777 27 P CB -0.020 31.682 31.700 0.004 0.000 0.814 28 K N 0.310 120.714 120.400 0.005 0.000 2.228 28 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 28 K C 1.386 177.990 176.600 0.007 0.000 1.051 28 K CA 1.444 57.734 56.287 0.006 0.000 0.960 28 K CB -0.058 32.445 32.500 0.005 0.000 0.743 28 K HN 0.244 nan 8.250 nan 0.000 0.458 29 C N -0.897 118.407 119.300 0.007 0.000 3.491 29 C HA 0.411 4.871 4.460 -0.000 0.000 0.298 29 C C 0.811 175.805 174.990 0.008 0.000 1.424 29 C CA -0.860 58.162 59.018 0.008 0.000 1.772 29 C CB -0.312 27.433 27.740 0.007 0.000 2.447 29 C HN 0.487 nan 8.230 nan 0.000 0.670 30 L N 1.713 122.940 121.223 0.007 0.000 3.737 30 L HA -0.175 4.165 4.340 -0.000 0.000 0.418 30 L C 1.148 178.021 176.870 0.006 0.000 1.216 30 L CA 1.528 56.372 54.840 0.006 0.000 0.915 30 L CB -1.591 40.472 42.059 0.007 0.000 1.834 30 L HN 1.328 nan 8.230 nan 0.000 0.943 31 G N -0.496 108.308 108.800 0.005 0.000 2.179 31 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 31 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 31 G C 1.006 175.909 174.900 0.006 0.000 0.977 31 G CA 0.579 45.682 45.100 0.005 0.000 0.641 31 G HN 0.545 nan 8.290 nan 0.000 0.533 32 K N 0.047 120.451 120.400 0.006 0.000 2.228 32 K HA 0.346 4.666 4.320 -0.000 0.000 0.202 32 K C 2.107 178.711 176.600 0.007 0.000 1.051 32 K CA 0.817 57.108 56.287 0.007 0.000 0.960 32 K CB -0.096 32.410 32.500 0.008 0.000 0.743 32 K HN 1.330 nan 8.250 nan 0.000 0.458 33 G N 1.249 110.053 108.800 0.006 0.000 2.179 33 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.260 33 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.260 33 G C 0.126 175.030 174.900 0.006 0.000 0.977 33 G CA 0.406 45.509 45.100 0.006 0.000 0.641 33 G HN 0.293 nan 8.290 nan 0.000 0.533 34 V N -1.439 118.479 119.914 0.007 0.000 3.007 34 V HA 0.910 5.029 4.120 -0.000 0.000 0.311 34 V C 0.127 176.227 176.094 0.009 0.000 1.120 34 V CA -1.028 61.277 62.300 0.008 0.000 0.980 34 V CB 2.171 33.999 31.823 0.009 0.000 1.033 34 V HN 1.084 nan 8.190 nan 0.000 0.429 35 I N 0.371 120.946 120.570 0.009 0.000 2.846 35 I HA 0.695 4.865 4.170 -0.000 0.000 0.307 35 I C -0.616 175.508 176.117 0.012 0.000 1.053 35 I CA -1.177 60.129 61.300 0.011 0.000 1.050 35 I CB 2.109 40.115 38.000 0.009 0.000 1.239 35 I HN 0.616 nan 8.210 nan 0.000 0.439 36 L N 2.646 123.877 121.223 0.015 0.000 2.417 36 L HA 0.387 4.727 4.340 -0.000 0.000 0.268 36 L C 0.894 177.772 176.870 0.013 0.000 1.158 36 L CA -0.396 54.454 54.840 0.017 0.000 0.819 36 L CB 1.225 43.298 42.059 0.024 0.000 1.112 36 L HN 0.831 nan 8.230 nan 0.000 0.458 37 T N -1.373 113.189 114.554 0.012 0.000 2.849 37 T HA 0.427 4.777 4.350 -0.000 0.000 0.276 37 T C 1.100 175.806 174.700 0.009 0.000 0.971 37 T CA -0.166 61.939 62.100 0.008 0.000 0.949 37 T CB 1.434 70.306 68.868 0.006 0.000 1.093 37 T HN 0.604 nan 8.240 nan 0.000 0.545 38 A N -0.058 122.764 122.820 0.004 0.000 1.933 38 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 38 A C 2.384 179.970 177.584 0.004 0.000 1.175 38 A CA 1.985 54.022 52.037 0.000 0.000 0.628 38 A CB -1.252 17.745 19.000 -0.006 0.000 0.814 38 A HN 0.870 nan 8.150 nan 0.000 0.444 39 Q N -0.112 119.690 119.800 0.004 0.000 2.079 39 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 39 Q C 1.927 177.938 176.000 0.018 0.000 0.974 39 Q CA 2.113 57.919 55.803 0.005 0.000 0.840 39 Q CB -0.925 27.813 28.738 0.001 0.000 0.898 39 Q HN 0.470 nan 8.270 nan 0.000 0.430 40 G N -0.490 108.323 108.800 0.021 0.000 2.402 40 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 40 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 40 G C 1.554 176.483 174.900 0.048 0.000 1.162 40 G CA 0.928 46.047 45.100 0.032 0.000 0.777 40 G HN 0.455 nan 8.290 nan 0.000 0.539 41 S N 0.033 115.759 115.700 0.043 0.000 2.356 41 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 41 S C 2.497 177.150 174.600 0.087 0.000 1.032 41 S CA 2.354 60.589 58.200 0.058 0.000 1.005 41 S CB -0.771 62.448 63.200 0.031 0.000 0.867 41 S HN 0.338 nan 8.310 nan 0.000 0.449 42 T N 2.642 117.231 114.554 0.058 0.000 2.720 42 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 42 T C 1.720 176.499 174.700 0.133 0.000 1.037 42 T CA 1.659 63.800 62.100 0.070 0.000 1.144 42 T CB -0.404 68.475 68.868 0.019 0.000 0.864 42 T HN 0.330 nan 8.240 nan 0.000 0.444 43 L N -0.025 121.263 121.223 0.107 0.000 2.044 43 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 43 L C 2.421 179.415 176.870 0.206 0.000 1.075 43 L CA 0.647 55.573 54.840 0.144 0.000 0.747 43 L CB -0.482 41.628 42.059 0.086 0.000 0.903 43 L HN 0.209 nan 8.230 nan 0.000 0.435 44 L N -0.646 120.666 121.223 0.149 0.000 2.046 44 L HA -0.274 4.065 4.340 -0.000 0.000 0.208 44 L C 2.701 179.655 176.870 0.139 0.000 1.077 44 L CA 1.854 56.768 54.840 0.123 0.000 0.747 44 L CB -0.882 41.230 42.059 0.088 0.000 0.896 44 L HN 0.294 nan 8.230 nan 0.000 0.432 45 H N -1.345 117.778 119.070 0.088 0.000 2.353 45 H HA -0.254 4.301 4.556 -0.000 0.000 0.300 45 H C 2.136 177.533 175.328 0.116 0.000 1.090 45 H CA 2.261 58.353 56.048 0.073 0.000 1.327 45 H CB -0.275 29.527 29.762 0.067 0.000 1.383 45 H HN 0.467 nan 8.280 nan 0.000 0.508 46 F N 1.348 121.402 119.950 0.173 0.000 2.102 46 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 46 F C 2.357 178.249 175.800 0.153 0.000 1.105 46 F CA 1.190 59.298 58.000 0.181 0.000 1.239 46 F CB -0.494 38.589 39.000 0.138 0.000 0.991 46 F HN 0.038 nan 8.300 nan 0.000 0.474 47 I N 0.941 121.537 120.570 0.044 0.000 2.099 47 I HA -0.308 3.861 4.170 -0.000 0.000 0.239 47 I C 2.357 178.388 176.117 -0.144 0.000 1.066 47 I CA 1.619 62.863 61.300 -0.093 0.000 1.324 47 I CB -1.546 36.482 38.000 0.046 0.000 1.037 47 I HN 0.205 nan 8.210 nan 0.000 0.401 48 K N 0.570 120.898 120.400 -0.120 0.000 2.074 48 K HA -0.256 4.063 4.320 -0.000 0.000 0.209 48 K C 2.151 178.570 176.600 -0.302 0.000 1.048 48 K CA 1.756 57.942 56.287 -0.169 0.000 0.926 48 K CB -0.195 32.205 32.500 -0.166 0.000 0.713 48 K HN 0.253 nan 8.250 nan 0.000 0.444 49 K N 0.145 120.301 120.400 -0.407 0.000 2.097 49 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 49 K C 1.689 177.877 176.600 -0.687 0.000 1.050 49 K CA 1.292 57.220 56.287 -0.598 0.000 0.938 49 K CB 0.077 32.229 32.500 -0.579 0.000 0.718 49 K HN 0.334 nan 8.250 nan 0.000 0.442 50 H N -0.791 118.041 119.070 -0.397 0.000 2.562 50 H HA 0.108 4.664 4.556 -0.000 0.000 0.267 50 H C 1.726 177.001 175.328 -0.090 0.000 0.959 50 H CA 0.812 56.697 56.048 -0.271 0.000 1.204 50 H CB 0.582 30.076 29.762 -0.447 0.000 1.430 50 H HN 0.217 nan 8.280 nan 0.000 0.545 51 I N -0.931 119.638 120.570 -0.002 0.000 3.939 51 I HA -0.054 4.116 4.170 -0.000 0.000 0.313 51 I C 0.797 177.011 176.117 0.161 0.000 1.274 51 I CA 0.280 61.617 61.300 0.063 0.000 1.301 51 I CB 0.357 38.360 38.000 0.006 0.000 1.105 51 I HN 0.142 nan 8.210 nan 0.000 0.427 52 H N 0.828 119.835 119.070 -0.104 0.000 4.919 52 H HA -0.258 4.298 4.556 -0.000 0.000 0.068 52 H C 0.518 175.803 175.328 -0.072 0.000 0.578 52 H CA 1.917 57.907 56.048 -0.097 0.000 1.013 52 H CB -0.941 28.773 29.762 -0.081 0.000 0.454 52 H HN 0.606 nan 8.280 nan 0.000 0.774 53 E N 0.000 120.249 120.200 0.082 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.419 56.400 0.031 0.000 0.000 53 E CB 0.000 29.716 29.700 0.026 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000