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 1s0y_1_L DATA FIRST_RESID 2 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.398 177.300 0.164 0.000 1.155 2 P CA 0.000 63.154 63.100 0.089 0.000 0.800 2 P CB 0.000 31.728 31.700 0.047 0.000 0.726 3 F N 3.863 123.814 119.950 0.002 0.000 2.366 3 F HA 0.543 5.070 4.527 -0.000 0.000 0.366 3 F C -1.255 174.546 175.800 0.000 0.000 1.096 3 F CA -1.555 56.445 58.000 0.000 0.000 1.060 3 F CB 0.574 39.576 39.000 0.003 0.000 1.282 3 F HN 0.099 nan 8.300 nan 0.000 0.450 4 I N 4.656 125.074 120.570 -0.254 0.000 2.353 4 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 4 I C -0.224 175.579 176.117 -0.523 0.000 0.992 4 I CA -0.393 60.700 61.300 -0.346 0.000 1.268 4 I CB 1.488 39.403 38.000 -0.141 0.000 1.387 4 I HN 0.573 nan 8.210 nan 0.000 0.478 5 E N 5.309 125.191 120.200 -0.530 0.000 2.176 5 E HA 0.531 4.881 4.350 -0.000 0.000 0.267 5 E C -1.657 174.756 176.600 -0.312 0.000 0.893 5 E CA -0.526 55.601 56.400 -0.455 0.000 0.761 5 E CB 1.196 30.618 29.700 -0.463 0.000 1.133 5 E HN 0.660 nan 8.360 nan 0.000 0.409 6 C N 4.708 123.825 119.300 -0.306 0.000 2.345 6 C HA 0.436 4.896 4.460 -0.000 0.000 0.323 6 C C -0.691 174.131 174.990 -0.281 0.000 1.276 6 C CA -0.756 58.135 59.018 -0.212 0.000 1.543 6 C CB 0.182 27.855 27.740 -0.111 0.000 2.211 6 C HN 0.692 nan 8.230 nan 0.000 0.493 7 H N 4.382 123.485 119.070 0.056 0.000 2.595 7 H HA 0.601 5.157 4.556 0.000 0.000 0.313 7 H C -0.150 175.257 175.328 0.130 0.000 1.023 7 H CA 0.126 56.269 56.048 0.159 0.000 1.218 7 H CB 1.211 31.030 29.762 0.096 0.000 1.403 7 H HN 0.751 nan 8.280 nan 0.000 0.477 8 I N -0.618 120.096 120.570 0.240 0.000 3.145 8 I HA 0.802 4.972 4.170 -0.000 0.000 0.313 8 I C -0.218 175.988 176.117 0.149 0.000 1.122 8 I CA -1.414 59.972 61.300 0.144 0.000 0.987 8 I CB 1.961 39.998 38.000 0.062 0.000 1.236 8 I HN 0.399 nan 8.210 nan 0.000 0.453 9 A N 1.988 124.865 122.820 0.096 0.000 2.366 9 A HA 0.572 4.892 4.320 -0.000 0.000 0.249 9 A C 0.368 177.979 177.584 0.044 0.000 1.084 9 A CA -0.134 51.950 52.037 0.078 0.000 0.794 9 A CB 0.003 19.035 19.000 0.053 0.000 1.034 9 A HN 0.811 nan 8.150 nan 0.000 0.491 10 T N -0.096 114.477 114.554 0.032 0.000 2.828 10 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 10 T C 1.363 176.069 174.700 0.010 0.000 1.019 10 T CA 0.866 62.972 62.100 0.010 0.000 1.031 10 T CB 1.098 69.969 68.868 0.006 0.000 1.001 10 T HN 1.916 nan 8.240 nan 0.000 0.531 11 G N -0.061 108.742 108.800 0.004 0.000 2.480 11 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.193 11 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.193 11 G C -0.017 174.884 174.900 0.002 0.000 1.004 11 G CA -0.708 44.394 45.100 0.004 0.000 0.696 11 G HN 0.607 nan 8.290 nan 0.000 0.478 12 L N 2.639 123.863 121.223 0.000 0.000 2.395 12 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 12 L C 1.456 178.324 176.870 -0.003 0.000 1.133 12 L CA -0.046 54.793 54.840 -0.001 0.000 0.812 12 L CB 1.334 43.391 42.059 -0.002 0.000 1.125 12 L HN 0.446 nan 8.230 nan 0.000 0.452 13 S N 0.948 116.647 115.700 -0.003 0.000 2.585 13 S HA 0.061 4.531 4.470 -0.000 0.000 0.273 13 S C 0.991 175.588 174.600 -0.005 0.000 1.339 13 S CA -0.500 57.698 58.200 -0.004 0.000 1.028 13 S CB 1.656 64.855 63.200 -0.003 0.000 0.906 13 S HN 0.507 nan 8.310 nan 0.000 0.528 14 V N 2.400 122.311 119.914 -0.006 0.000 2.324 14 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 14 V C 2.585 178.676 176.094 -0.005 0.000 1.060 14 V CA 2.739 65.035 62.300 -0.007 0.000 1.042 14 V CB -1.492 30.327 31.823 -0.006 0.000 0.650 14 V HN 1.073 nan 8.190 nan 0.000 0.450 15 A N 0.100 122.917 122.820 -0.004 0.000 1.933 15 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 15 A C 2.274 179.856 177.584 -0.004 0.000 1.175 15 A CA 1.985 54.020 52.037 -0.003 0.000 0.628 15 A CB -0.680 18.319 19.000 -0.003 0.000 0.814 15 A HN 0.580 nan 8.150 nan 0.000 0.444 16 R N 0.244 120.742 120.500 -0.004 0.000 2.115 16 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 16 R C 1.862 178.159 176.300 -0.005 0.000 1.111 16 R CA 1.853 57.951 56.100 -0.004 0.000 0.976 16 R CB -0.392 29.906 30.300 -0.003 0.000 0.870 16 R HN 0.559 nan 8.270 nan 0.000 0.445 17 K N -0.324 120.072 120.400 -0.007 0.000 2.155 17 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 17 K C 2.005 178.600 176.600 -0.009 0.000 1.052 17 K CA 1.079 57.361 56.287 -0.009 0.000 0.948 17 K CB 0.085 32.578 32.500 -0.013 0.000 0.728 17 K HN 0.192 nan 8.250 nan 0.000 0.448 18 Q N 0.688 120.484 119.800 -0.006 0.000 2.016 18 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 18 Q C 2.156 178.154 176.000 -0.004 0.000 0.978 18 Q CA 1.432 57.232 55.803 -0.005 0.000 0.833 18 Q CB -0.332 28.404 28.738 -0.003 0.000 0.895 18 Q HN 0.245 nan 8.270 nan 0.000 0.427 19 Q N 0.938 120.735 119.800 -0.004 0.000 2.112 19 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 19 Q C 1.939 177.937 176.000 -0.004 0.000 0.987 19 Q CA 1.074 56.876 55.803 -0.003 0.000 0.858 19 Q CB -0.453 28.284 28.738 -0.003 0.000 0.905 19 Q HN 0.309 nan 8.270 nan 0.000 0.420 20 L N -0.217 121.002 121.223 -0.006 0.000 2.017 20 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 20 L C 1.969 178.833 176.870 -0.009 0.000 1.073 20 L CA 1.786 56.621 54.840 -0.008 0.000 0.745 20 L CB -0.724 41.329 42.059 -0.010 0.000 0.894 20 L HN 0.390 nan 8.230 nan 0.000 0.432 21 I N -0.794 119.771 120.570 -0.008 0.000 2.286 21 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 21 I C 2.748 178.864 176.117 -0.002 0.000 1.115 21 I CA 1.086 62.383 61.300 -0.006 0.000 1.392 21 I CB -0.372 37.626 38.000 -0.003 0.000 1.065 21 I HN 0.310 nan 8.210 nan 0.000 0.418 22 R N 0.835 121.334 120.500 -0.002 0.000 2.081 22 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 22 R C 1.740 178.040 176.300 -0.000 0.000 1.131 22 R CA 1.834 57.934 56.100 0.000 0.000 0.960 22 R CB -0.115 30.185 30.300 -0.000 0.000 0.856 22 R HN 0.309 nan 8.270 nan 0.000 0.436 23 D N -0.279 120.119 120.400 -0.002 0.000 2.219 23 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 23 D C 1.856 178.154 176.300 -0.004 0.000 0.970 23 D CA 1.150 55.148 54.000 -0.003 0.000 0.851 23 D CB -0.016 40.782 40.800 -0.004 0.000 0.943 23 D HN 0.254 nan 8.370 nan 0.000 0.488 24 V N -1.117 118.793 119.914 -0.006 0.000 2.488 24 V HA -0.117 4.002 4.120 -0.000 0.000 0.246 24 V C 2.229 178.321 176.094 -0.004 0.000 1.046 24 V CA 0.635 62.930 62.300 -0.009 0.000 1.053 24 V CB -0.491 31.322 31.823 -0.017 0.000 0.679 24 V HN 0.008 nan 8.190 nan 0.000 0.458 25 I N 1.312 121.883 120.570 0.001 0.000 2.127 25 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 25 I C 2.632 178.752 176.117 0.005 0.000 1.075 25 I CA 2.487 63.791 61.300 0.007 0.000 1.334 25 I CB -1.364 36.642 38.000 0.009 0.000 1.040 25 I HN 0.491 nan 8.210 nan 0.000 0.405 26 D N 1.209 121.611 120.400 0.003 0.000 2.108 26 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 26 D C 2.280 178.581 176.300 0.002 0.000 0.995 26 D CA 2.034 56.035 54.000 0.002 0.000 0.834 26 D CB -0.171 40.629 40.800 0.001 0.000 0.967 26 D HN 0.128 nan 8.370 nan 0.000 0.446 27 V N 0.570 120.484 119.914 -0.000 0.000 2.568 27 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 27 V C 2.242 178.336 176.094 -0.000 0.000 1.072 27 V CA 2.597 64.896 62.300 -0.001 0.000 1.084 27 V CB -0.585 31.236 31.823 -0.003 0.000 0.676 27 V HN 0.302 nan 8.190 nan 0.000 0.469 28 T N 0.356 114.910 114.554 0.001 0.000 2.851 28 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 28 T C 2.006 176.709 174.700 0.006 0.000 1.043 28 T CA 1.750 63.851 62.100 0.003 0.000 1.140 28 T CB -0.763 68.108 68.868 0.005 0.000 0.872 28 T HN 0.812 nan 8.240 nan 0.000 0.446 29 N N 1.449 120.153 118.700 0.006 0.000 2.142 29 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 29 N C 2.186 177.699 175.510 0.005 0.000 1.023 29 N CA 2.094 55.148 53.050 0.007 0.000 0.852 29 N CB -1.002 37.489 38.487 0.007 0.000 0.998 29 N HN 0.618 nan 8.380 nan 0.000 0.424 30 K N 0.720 121.123 120.400 0.004 0.000 2.103 30 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 30 K C 2.556 179.158 176.600 0.003 0.000 1.052 30 K CA 1.961 58.249 56.287 0.003 0.000 0.945 30 K CB -0.966 31.535 32.500 0.002 0.000 0.722 30 K HN 0.834 nan 8.250 nan 0.000 0.443 31 S N -0.457 115.245 115.700 0.002 0.000 2.439 31 S HA 0.130 4.600 4.470 -0.000 0.000 0.224 31 S C 2.038 176.640 174.600 0.003 0.000 1.029 31 S CA 0.909 59.111 58.200 0.002 0.000 0.946 31 S CB -0.065 63.135 63.200 0.001 0.000 0.797 31 S HN 0.449 nan 8.310 nan 0.000 0.504 32 I N 0.870 121.443 120.570 0.005 0.000 3.526 32 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 32 I C 2.000 178.121 176.117 0.007 0.000 1.229 32 I CA 0.590 61.894 61.300 0.006 0.000 1.408 32 I CB -0.031 37.975 38.000 0.009 0.000 1.127 32 I HN 0.542 nan 8.210 nan 0.000 0.439 33 G N 0.930 109.734 108.800 0.007 0.000 2.176 33 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 33 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 33 G C 0.389 175.294 174.900 0.008 0.000 0.979 33 G CA 0.206 45.310 45.100 0.006 0.000 0.641 33 G HN 0.318 nan 8.290 nan 0.000 0.530 34 S N 1.044 116.750 115.700 0.010 0.000 2.546 34 S HA 0.368 4.838 4.470 -0.000 0.000 0.290 34 S C 0.303 174.910 174.600 0.012 0.000 1.290 34 S CA 0.501 58.709 58.200 0.013 0.000 1.069 34 S CB 1.228 64.438 63.200 0.017 0.000 0.846 34 S HN 0.663 nan 8.310 nan 0.000 0.495 35 D N 3.688 124.094 120.400 0.011 0.000 2.425 35 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 35 D C -0.977 175.330 176.300 0.012 0.000 1.147 35 D CA -1.716 52.290 54.000 0.010 0.000 0.879 35 D CB 0.767 41.572 40.800 0.008 0.000 1.179 35 D HN 0.143 nan 8.370 nan 0.000 0.456 36 P HA -0.221 nan 4.420 nan 0.000 0.221 36 P C 0.390 177.699 177.300 0.014 0.000 1.141 36 P CA 1.211 64.319 63.100 0.013 0.000 0.794 36 P CB 0.124 31.831 31.700 0.010 0.000 0.764 37 K N -0.048 120.359 120.400 0.011 0.000 2.486 37 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 37 K C 1.853 178.459 176.600 0.010 0.000 1.033 37 K CA 0.764 57.056 56.287 0.009 0.000 1.004 37 K CB -0.145 32.358 32.500 0.006 0.000 0.798 37 K HN 0.388 nan 8.250 nan 0.000 0.495 38 I N -2.493 118.086 120.570 0.015 0.000 4.009 38 I HA 0.286 4.455 4.170 -0.000 0.000 0.331 38 I C -0.077 176.059 176.117 0.033 0.000 1.462 38 I CA -0.427 60.884 61.300 0.019 0.000 1.117 38 I CB 0.419 38.429 38.000 0.017 0.000 1.091 38 I HN -0.174 nan 8.210 nan 0.000 0.410 39 I N 2.913 123.505 120.570 0.036 0.000 2.359 39 I HA 0.372 4.542 4.170 -0.000 0.000 0.294 39 I C -0.582 175.577 176.117 0.069 0.000 0.987 39 I CA -0.292 61.040 61.300 0.053 0.000 1.225 39 I CB 1.122 39.145 38.000 0.038 0.000 1.366 39 I HN 0.223 nan 8.210 nan 0.000 0.466 40 N N 5.723 124.497 118.700 0.124 0.000 2.238 40 N HA 0.609 5.349 4.740 -0.000 0.000 0.302 40 N C -1.212 174.447 175.510 0.249 0.000 1.072 40 N CA -0.433 52.721 53.050 0.174 0.000 0.792 40 N CB 3.151 41.742 38.487 0.175 0.000 1.425 40 N HN 0.161 nan 8.380 nan 0.000 0.478 41 V N 1.847 121.873 119.914 0.188 0.000 2.789 41 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 41 V C -0.481 175.693 176.094 0.134 0.000 1.073 41 V CA -0.758 61.615 62.300 0.121 0.000 0.921 41 V CB 2.824 34.670 31.823 0.039 0.000 1.009 41 V HN 0.482 nan 8.190 nan 0.000 0.426 42 L N 4.773 126.038 121.223 0.070 0.000 2.404 42 L HA 0.586 4.926 4.340 -0.000 0.000 0.272 42 L C -1.209 175.620 176.870 -0.068 0.000 0.980 42 L CA -0.478 54.394 54.840 0.055 0.000 0.836 42 L CB 1.588 43.741 42.059 0.155 0.000 1.238 42 L HN 0.564 nan 8.230 nan 0.000 0.408 43 L N 5.718 126.908 121.223 -0.055 0.000 2.282 43 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 43 L C -1.043 175.764 176.870 -0.105 0.000 1.033 43 L CA -0.360 54.428 54.840 -0.086 0.000 0.807 43 L CB 1.856 43.884 42.059 -0.052 0.000 1.209 43 L HN 0.421 nan 8.230 nan 0.000 0.423 44 V N 5.543 125.365 119.914 -0.154 0.000 2.569 44 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 44 V C -0.599 175.356 176.094 -0.231 0.000 1.044 44 V CA -0.401 61.788 62.300 -0.184 0.000 0.874 44 V CB 2.181 33.912 31.823 -0.154 0.000 1.002 44 V HN 0.850 nan 8.190 nan 0.000 0.424 45 E N 6.334 126.369 120.200 -0.276 0.000 2.242 45 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 45 E C -1.040 175.295 176.600 -0.441 0.000 1.002 45 E CA -0.673 55.601 56.400 -0.211 0.000 0.841 45 E CB 1.302 30.944 29.700 -0.096 0.000 1.109 45 E HN 0.754 nan 8.360 nan 0.000 0.394 46 H N -0.274 118.826 119.070 0.050 0.000 2.946 46 H HA 0.464 5.020 4.556 -0.000 0.000 0.365 46 H C -0.756 174.588 175.328 0.026 0.000 1.197 46 H CA -1.092 54.982 56.048 0.042 0.000 1.131 46 H CB 1.756 31.548 29.762 0.050 0.000 1.849 46 H HN 0.622 nan 8.280 nan 0.000 0.555 47 A N 1.085 123.993 122.820 0.145 0.000 2.388 47 A HA 0.084 4.403 4.320 -0.000 0.000 0.257 47 A C 1.329 178.959 177.584 0.077 0.000 1.095 47 A CA -0.397 51.688 52.037 0.081 0.000 0.791 47 A CB 0.386 19.420 19.000 0.056 0.000 1.029 47 A HN 0.751 nan 8.150 nan 0.000 0.489 48 E N 2.071 122.303 120.200 0.052 0.000 2.114 48 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 48 E C 2.245 178.858 176.600 0.023 0.000 1.008 48 E CA 1.747 58.169 56.400 0.036 0.000 0.810 48 E CB -0.531 29.184 29.700 0.025 0.000 0.739 48 E HN 0.843 nan 8.360 nan 0.000 0.456 49 A N 1.775 124.607 122.820 0.021 0.000 2.032 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 49 A C 1.712 179.299 177.584 0.005 0.000 1.165 49 A CA 1.437 53.481 52.037 0.012 0.000 0.645 49 A CB -0.365 18.643 19.000 0.013 0.000 0.807 49 A HN 0.135 nan 8.150 nan 0.000 0.453 50 N N -0.820 117.888 118.700 0.014 0.000 2.398 50 N HA 0.157 4.897 4.740 -0.000 0.000 0.188 50 N C -0.066 175.412 175.510 -0.054 0.000 1.122 50 N CA 0.420 53.466 53.050 -0.007 0.000 0.866 50 N CB 0.071 38.574 38.487 0.026 0.000 0.970 50 N HN 0.541 nan 8.380 nan 0.000 0.462 51 M N -0.592 118.983 119.600 -0.042 0.000 2.456 51 M HA 0.288 4.768 4.480 -0.000 0.000 0.324 51 M C -0.422 175.849 176.300 -0.048 0.000 1.124 51 M CA -0.502 54.757 55.300 -0.069 0.000 0.959 51 M CB 2.511 35.080 32.600 -0.051 0.000 1.692 51 M HN -0.267 nan 8.290 nan 0.000 0.444 52 S N 3.269 118.934 115.700 -0.058 0.000 2.775 52 S HA 0.619 5.089 4.470 -0.000 0.000 0.277 52 S C -1.403 173.172 174.600 -0.041 0.000 1.156 52 S CA -0.592 57.583 58.200 -0.041 0.000 1.081 52 S CB 0.509 63.686 63.200 -0.039 0.000 1.054 52 S HN 0.571 nan 8.310 nan 0.000 0.482 53 I N 3.673 124.225 120.570 -0.029 0.000 2.336 53 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 53 I C 0.764 176.869 176.117 -0.019 0.000 0.991 53 I CA 0.134 61.419 61.300 -0.025 0.000 1.227 53 I CB 1.678 39.667 38.000 -0.018 0.000 1.366 53 I HN 0.785 nan 8.210 nan 0.000 0.466 54 S N 4.547 120.235 115.700 -0.020 0.000 3.698 54 S HA -0.173 4.297 4.470 -0.000 0.000 0.338 54 S C 1.151 175.742 174.600 -0.015 0.000 1.089 54 S CA 0.758 58.949 58.200 -0.016 0.000 0.991 54 S CB -1.615 61.578 63.200 -0.012 0.000 0.909 54 S HN 1.497 nan 8.310 nan 0.000 0.485 55 G N -0.318 108.471 108.800 -0.018 0.000 2.179 55 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 55 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 55 G C 0.098 174.990 174.900 -0.015 0.000 1.010 55 G CA 0.965 46.054 45.100 -0.017 0.000 0.736 55 G HN 0.754 nan 8.290 nan 0.000 0.513 56 R N 0.000 120.491 120.500 -0.015 0.000 2.786 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 56 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 56 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 56 R HN 0.000 nan 8.270 nan 0.000 0.535