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 2fc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCCL PPATHRPHPT SICDNFSAYG WCPLGPQCPQ SHDISGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.162 116.863 115.700 0.001 0.000 2.576 2 S HA 0.344 4.815 4.470 0.002 0.000 0.276 2 S C -0.486 174.115 174.600 0.002 0.000 1.339 2 S CA 0.222 58.423 58.200 0.002 0.000 1.039 2 S CB 0.458 63.659 63.200 0.002 0.000 0.902 2 S HN -0.075 8.236 8.310 0.001 0.000 0.516 3 S N 1.628 117.330 115.700 0.002 0.000 2.605 3 S HA 0.126 4.598 4.470 0.003 0.000 0.279 3 S C -0.569 174.032 174.600 0.003 0.000 1.166 3 S CA 0.002 58.204 58.200 0.003 0.000 0.975 3 S CB 1.099 64.300 63.200 0.002 0.000 1.111 3 S HN -0.362 7.949 8.310 0.002 0.000 0.465 4 G N 3.048 111.850 108.800 0.003 0.000 2.449 4 G HA2 0.037 3.999 3.960 0.003 0.000 0.192 4 G HA3 0.037 3.999 3.960 0.003 0.000 0.192 4 G C -0.911 173.992 174.900 0.004 0.000 1.776 4 G CA 0.137 45.238 45.100 0.003 0.000 0.699 4 G HN -0.029 8.263 8.290 0.003 0.000 0.745 5 S N 1.984 117.686 115.700 0.004 0.000 2.702 5 S HA -0.082 4.391 4.470 0.005 0.000 0.314 5 S C 0.715 175.318 174.600 0.005 0.000 1.244 5 S CA 0.885 59.088 58.200 0.005 0.000 1.058 5 S CB 1.147 64.350 63.200 0.005 0.000 0.783 5 S HN -0.320 7.992 8.310 0.004 0.000 0.503 6 S N 7.434 123.137 115.700 0.005 0.000 2.994 6 S HA -0.024 4.449 4.470 0.005 0.000 0.247 6 S C -0.343 174.261 174.600 0.007 0.000 1.323 6 S CA -0.101 58.102 58.200 0.005 0.000 1.246 6 S CB -0.607 62.596 63.200 0.005 0.000 0.994 6 S HN 0.375 8.688 8.310 0.005 0.000 0.484 7 G N 0.054 108.858 108.800 0.007 0.000 3.276 7 G HA2 -0.264 3.701 3.960 0.009 0.000 0.679 7 G HA3 -0.264 3.701 3.960 0.010 0.000 0.679 7 G C 0.229 175.135 174.900 0.010 0.000 0.911 7 G CA -0.575 44.531 45.100 0.009 0.000 0.797 7 G HN -0.645 7.545 8.290 0.007 0.105 0.503 8 C N 5.216 124.522 119.300 0.010 0.000 2.687 8 C HA 0.087 4.553 4.460 0.010 0.000 0.465 8 C C -0.317 174.681 174.990 0.012 0.000 1.304 8 C CA -1.463 57.561 59.018 0.010 0.000 1.620 8 C CB -2.211 25.535 27.740 0.009 0.000 2.212 8 C HN 0.329 8.565 8.230 0.010 0.000 0.616 9 C N 1.871 121.179 119.300 0.014 0.000 2.382 9 C HA 0.098 4.569 4.460 0.017 0.000 0.363 9 C C 0.026 175.027 174.990 0.017 0.000 1.213 9 C CA -0.049 58.979 59.018 0.017 0.000 2.363 9 C CB 1.355 29.107 27.740 0.020 0.000 2.397 9 C HN -0.405 7.747 8.230 0.013 0.085 0.573 10 L N 3.168 124.403 121.223 0.020 0.000 2.483 10 L HA 0.127 4.476 4.340 0.016 0.000 0.275 10 L C -1.135 175.749 176.870 0.022 0.000 1.220 10 L CA -1.365 53.486 54.840 0.020 0.000 0.833 10 L CB -1.173 40.898 42.059 0.020 0.000 1.102 10 L HN 0.048 8.291 8.230 0.022 0.000 0.490 11 P HA 0.319 4.749 4.420 0.018 0.000 0.272 11 P C -1.102 176.214 177.300 0.027 0.000 1.240 11 P CA -1.557 61.554 63.100 0.020 0.000 0.791 11 P CB -0.341 31.368 31.700 0.015 0.000 0.978 12 P HA -0.097 4.350 4.420 0.045 0.000 0.239 12 P C -0.010 177.311 177.300 0.036 0.000 1.184 12 P CA 0.526 63.646 63.100 0.033 0.000 0.760 12 P CB -0.248 31.465 31.700 0.022 0.000 0.884 13 A N -0.787 122.049 122.820 0.028 0.000 1.969 13 A HA -0.190 4.141 4.320 0.020 0.000 0.223 13 A C 0.028 177.630 177.584 0.031 0.000 1.218 13 A CA 2.010 54.061 52.037 0.024 0.000 0.667 13 A CB -0.018 18.993 19.000 0.017 0.000 0.826 13 A HN 0.132 8.183 8.150 0.024 0.113 0.472 14 T N -3.153 111.426 114.554 0.042 0.000 3.291 14 T HA 0.091 4.479 4.350 0.063 0.000 0.344 14 T C -1.729 173.024 174.700 0.089 0.000 1.293 14 T CA -0.066 62.066 62.100 0.053 0.000 1.108 14 T CB 1.867 70.748 68.868 0.022 0.000 1.231 14 T HN -0.763 7.490 8.240 0.043 0.014 0.474 15 H N 5.371 124.447 119.070 0.011 0.000 2.848 15 H HA 0.013 4.580 4.556 0.018 0.000 0.317 15 H C -0.257 175.079 175.328 0.013 0.000 1.046 15 H CA 0.145 56.204 56.048 0.018 0.000 1.470 15 H CB 0.903 30.683 29.762 0.030 0.000 1.483 15 H HN 0.142 8.533 8.280 0.185 0.000 0.548 16 R N 5.666 126.015 120.500 -0.250 0.000 2.756 16 R HA 0.005 4.231 4.340 -0.189 0.000 0.264 16 R C -1.690 174.274 176.300 -0.560 0.000 1.026 16 R CA -1.533 54.389 56.100 -0.297 0.000 1.121 16 R CB -0.136 30.093 30.300 -0.119 0.000 0.999 16 R HN 0.126 8.412 8.270 0.026 0.000 0.449 17 P HA 0.030 4.205 4.420 -0.409 0.000 0.271 17 P C -0.976 176.186 177.300 -0.229 0.000 1.216 17 P CA 0.000 62.906 63.100 -0.323 0.000 0.771 17 P CB 0.303 31.870 31.700 -0.223 0.000 0.864 18 H N 1.773 120.773 119.070 -0.118 0.000 2.483 18 H HA 0.424 4.963 4.556 -0.028 0.000 0.338 18 H C -2.042 173.272 175.328 -0.024 0.000 1.152 18 H CA -2.475 53.553 56.048 -0.034 0.000 1.264 18 H CB -0.241 29.543 29.762 0.037 0.000 1.510 18 H HN 0.217 8.101 8.280 -0.660 0.000 0.530 19 P HA 0.266 4.706 4.420 0.032 0.000 0.272 19 P C -0.924 176.476 177.300 0.167 0.000 1.230 19 P CA -0.600 62.561 63.100 0.101 0.000 0.788 19 P CB 1.484 33.223 31.700 0.064 0.000 0.949 20 T N -2.049 112.554 114.554 0.081 0.000 2.976 20 T HA -0.135 4.294 4.350 0.133 0.000 0.257 20 T C -0.144 174.582 174.700 0.044 0.000 1.051 20 T CA 0.996 63.141 62.100 0.076 0.000 1.141 20 T CB 0.209 69.095 68.868 0.030 0.000 0.881 20 T HN -0.068 8.191 8.240 0.032 0.000 0.461 21 S N -0.916 114.798 115.700 0.023 0.000 2.582 21 S HA 0.171 4.655 4.470 0.022 0.000 0.296 21 S C -2.403 172.202 174.600 0.008 0.000 1.118 21 S CA -0.265 57.944 58.200 0.014 0.000 0.947 21 S CB 0.927 64.130 63.200 0.004 0.000 1.131 21 S HN -0.597 7.721 8.310 0.015 0.000 0.453 22 I N 5.522 126.109 120.570 0.029 0.000 2.532 22 I HA 0.079 4.417 4.170 0.037 -0.146 0.292 22 I C 0.395 176.555 176.117 0.072 0.000 1.014 22 I CA -0.631 60.701 61.300 0.053 0.000 1.340 22 I CB 0.780 38.826 38.000 0.075 0.000 1.422 22 I HN 0.178 8.408 8.210 0.033 0.000 0.528 23 C N 7.127 126.506 119.300 0.131 0.000 2.713 23 C HA -0.136 4.583 4.460 0.086 -0.208 0.330 23 C C -0.034 175.032 174.990 0.126 0.000 1.416 23 C CA 1.374 60.483 59.018 0.152 0.000 2.351 23 C CB 0.752 28.692 27.740 0.333 0.000 2.388 23 C HN 0.532 8.868 8.230 0.176 0.000 0.729 24 D N 0.353 120.806 120.400 0.088 0.000 2.422 24 D HA 0.124 4.826 4.640 0.103 0.000 0.218 24 D C 0.551 176.927 176.300 0.128 0.000 1.047 24 D CA 2.029 56.083 54.000 0.090 0.000 0.885 24 D CB 0.588 41.419 40.800 0.053 0.000 1.035 24 D HN 0.526 8.935 8.370 0.064 0.000 0.502 25 N N -0.384 118.319 118.700 0.006 0.000 2.244 25 N HA -0.063 4.638 4.740 -0.065 0.000 0.189 25 N C 1.856 177.374 175.510 0.013 0.000 1.047 25 N CA 2.471 55.440 53.050 -0.135 0.000 0.870 25 N CB 0.446 38.594 38.487 -0.565 0.000 1.041 25 N HN -0.667 7.701 8.380 -0.021 0.000 0.448 26 F N 0.596 120.383 119.950 -0.272 0.000 2.250 26 F HA -0.314 4.146 4.527 -0.233 -0.073 0.301 26 F C 1.571 177.327 175.800 -0.073 0.000 1.077 26 F CA 2.892 60.706 58.000 -0.310 0.000 1.348 26 F CB 0.020 38.427 39.000 -0.988 0.000 1.040 26 F HN 0.080 8.335 8.300 -0.076 0.000 0.509 27 S N -1.031 114.799 115.700 0.218 0.000 2.365 27 S HA -0.465 4.135 4.470 0.218 0.000 0.221 27 S C 1.163 175.819 174.600 0.094 0.000 1.037 27 S CA 3.675 61.981 58.200 0.176 0.000 1.060 27 S CB -0.018 63.267 63.200 0.141 0.000 0.974 27 S HN 0.061 8.457 8.310 0.203 0.036 0.427 28 A N -0.332 122.524 122.820 0.059 0.000 1.919 28 A HA -0.057 4.234 4.320 -0.048 0.000 0.211 28 A C 1.967 179.492 177.584 -0.099 0.000 1.310 28 A CA 1.629 53.626 52.037 -0.067 0.000 0.651 28 A CB -0.396 18.490 19.000 -0.191 0.000 0.996 28 A HN -0.653 7.574 8.150 0.130 0.000 0.479 29 Y N -2.548 117.718 120.300 -0.056 0.000 2.069 29 Y HA -0.492 4.061 4.550 0.005 0.000 0.278 29 Y C 1.708 177.537 175.900 -0.119 0.000 1.175 29 Y CA 2.150 60.230 58.100 -0.032 0.000 1.134 29 Y CB -0.013 38.459 38.460 0.021 0.000 0.965 29 Y HN -0.469 7.878 8.280 0.111 0.000 0.498 30 G N -5.896 102.812 108.800 -0.153 0.000 2.307 30 G HA2 -0.312 3.289 3.960 -0.823 0.000 0.210 30 G HA3 -0.312 3.407 3.960 -0.401 0.000 0.210 30 G C -1.551 172.606 174.900 -1.239 0.000 1.005 30 G CA -0.473 44.236 45.100 -0.653 0.000 0.634 30 G HN -0.199 7.959 8.290 -0.090 0.078 0.496 31 W N -1.705 119.224 121.300 -0.617 0.000 2.578 31 W HA 0.249 4.638 4.660 -0.451 0.000 0.353 31 W C -2.878 173.580 176.519 -0.101 0.000 1.088 31 W CA -1.904 55.225 57.345 -0.361 0.000 1.235 31 W CB 1.506 30.868 29.460 -0.164 0.000 1.362 31 W HN -0.818 7.296 8.180 0.009 0.071 0.592 32 C N 2.458 121.619 119.300 -0.232 0.000 2.782 32 C HA 0.330 4.104 4.460 -1.144 0.000 0.328 32 C C -1.084 173.709 174.990 -0.329 0.000 1.145 32 C CA -2.826 55.856 59.018 -0.559 0.000 1.358 32 C CB 2.497 30.170 27.740 -0.112 0.000 1.841 32 C HN 0.085 8.506 8.230 0.319 0.000 0.477 33 P HA 0.029 4.664 4.420 0.359 0.000 0.239 33 P C -1.065 176.263 177.300 0.048 0.000 1.184 33 P CA 1.850 64.935 63.100 -0.025 0.000 0.760 33 P CB -0.154 31.502 31.700 -0.073 0.000 0.884 34 L N -5.009 116.225 121.223 0.019 0.000 2.638 34 L HA 0.210 4.576 4.340 0.044 0.000 0.232 34 L C 0.619 177.543 176.870 0.089 0.000 1.099 34 L CA -0.627 54.242 54.840 0.048 0.000 0.883 34 L CB 0.839 42.911 42.059 0.021 0.000 1.136 34 L HN -0.732 7.390 8.230 -0.031 0.089 0.492 35 G N 0.052 108.943 108.800 0.151 0.000 2.582 35 G HA2 -0.321 3.776 3.960 0.228 0.000 0.288 35 G HA3 -0.321 3.720 3.960 0.136 0.000 0.288 35 G C -1.531 173.444 174.900 0.124 0.000 1.247 35 G CA 0.902 46.104 45.100 0.169 0.000 0.972 35 G HN -0.562 7.695 8.290 0.152 0.125 0.557 36 P HA -0.077 4.305 4.420 -0.064 0.000 0.221 36 P C 0.031 177.295 177.300 -0.060 0.000 1.150 36 P CA 1.298 64.384 63.100 -0.023 0.000 0.800 36 P CB 0.158 31.854 31.700 -0.007 0.000 0.787 37 Q N -2.766 117.020 119.800 -0.024 0.000 2.224 37 Q HA -0.041 4.274 4.340 -0.043 0.000 0.203 37 Q C 0.381 176.344 176.000 -0.062 0.000 0.970 37 Q CA 0.028 55.810 55.803 -0.035 0.000 0.865 37 Q CB -0.524 28.208 28.738 -0.009 0.000 0.922 37 Q HN -0.175 8.069 8.270 0.008 0.031 0.445 38 C N 1.291 120.550 119.300 -0.068 0.000 2.431 38 C HA -0.176 4.251 4.460 -0.055 0.000 0.397 38 C C -0.432 174.464 174.990 -0.157 0.000 1.436 38 C CA -0.110 58.848 59.018 -0.100 0.000 1.596 38 C CB -0.420 27.257 27.740 -0.104 0.000 2.550 38 C HN -0.648 7.424 8.230 -0.031 0.139 0.596 39 P HA -0.113 4.250 4.420 -0.095 0.000 0.223 39 P C -0.953 176.270 177.300 -0.128 0.000 1.151 39 P CA 1.000 64.040 63.100 -0.100 0.000 0.787 39 P CB 0.534 32.197 31.700 -0.062 0.000 0.788 40 Q N -1.819 117.885 119.800 -0.161 0.000 2.230 40 Q HA 0.064 4.409 4.340 -0.110 -0.071 0.248 40 Q C -0.463 175.341 176.000 -0.326 0.000 0.915 40 Q CA -0.333 55.373 55.803 -0.162 0.000 0.900 40 Q CB 2.139 30.834 28.738 -0.072 0.000 1.229 40 Q HN -0.816 7.320 8.270 -0.155 0.041 0.439 41 S N 0.458 116.032 115.700 -0.210 0.000 2.585 41 S HA -0.054 4.219 4.470 -0.328 0.000 0.273 41 S C -0.756 173.734 174.600 -0.184 0.000 1.339 41 S CA -0.264 57.797 58.200 -0.232 0.000 1.028 41 S CB 0.895 64.039 63.200 -0.093 0.000 0.906 41 S HN 0.077 8.318 8.310 -0.114 0.000 0.528 42 H N 3.553 122.515 119.070 -0.180 0.000 2.530 42 H HA 0.106 4.617 4.556 -0.075 0.000 0.246 42 H C -1.737 173.538 175.328 -0.089 0.000 1.346 42 H CA -0.716 55.183 56.048 -0.247 0.000 1.424 42 H CB 0.588 29.785 29.762 -0.941 0.000 1.445 42 H HN 0.328 8.478 8.280 -0.217 0.000 0.511 43 D N 2.840 123.332 120.400 0.153 0.000 2.329 43 D HA 0.143 4.849 4.640 0.109 0.000 0.232 43 D C -0.832 175.571 176.300 0.173 0.000 1.088 43 D CA -0.587 53.491 54.000 0.129 0.000 0.835 43 D CB 0.476 41.326 40.800 0.082 0.000 1.078 43 D HN 0.035 8.503 8.370 0.164 0.000 0.495 44 I N 6.394 127.072 120.570 0.180 0.000 2.287 44 I HA 0.115 4.378 4.170 0.155 0.000 0.290 44 I C -0.147 176.026 176.117 0.094 0.000 1.069 44 I CA -0.715 60.678 61.300 0.155 0.000 1.237 44 I CB -1.902 36.201 38.000 0.171 0.000 1.418 44 I HN 0.451 8.764 8.210 0.171 0.000 0.481 45 S N 7.258 123.002 115.700 0.074 0.000 2.327 45 S HA 0.012 4.513 4.470 0.053 0.000 0.213 45 S C 0.236 174.860 174.600 0.038 0.000 1.032 45 S CA 0.719 58.951 58.200 0.053 0.000 0.960 45 S CB 0.726 63.954 63.200 0.046 0.000 0.900 45 S HN 0.519 8.877 8.310 0.080 0.000 0.469 46 G N 1.624 110.442 108.800 0.030 0.000 2.766 46 G HA2 -0.140 3.827 3.960 0.011 0.000 0.208 46 G HA3 -0.140 3.831 3.960 0.018 0.000 0.208 46 G C -2.277 172.628 174.900 0.008 0.000 0.991 46 G CA -0.619 44.491 45.100 0.016 0.000 1.212 46 G HN -0.015 8.295 8.290 0.032 0.000 0.617 47 P HA 0.219 4.639 4.420 0.001 0.000 0.274 47 P C -0.826 176.468 177.300 -0.009 0.000 1.260 47 P CA -0.735 62.363 63.100 -0.003 0.000 0.793 47 P CB 0.920 32.615 31.700 -0.010 0.000 1.048 48 S N -1.356 114.338 115.700 -0.010 0.000 2.600 48 S HA 0.231 4.693 4.470 -0.013 0.000 0.300 48 S C -0.637 173.953 174.600 -0.016 0.000 1.087 48 S CA -0.913 57.280 58.200 -0.012 0.000 0.965 48 S CB 1.843 65.038 63.200 -0.007 0.000 1.089 48 S HN -0.218 8.087 8.310 -0.008 0.000 0.496 49 S N 2.342 118.032 115.700 -0.017 0.000 2.454 49 S HA 0.227 4.685 4.470 -0.020 0.000 0.306 49 S C -0.124 174.468 174.600 -0.014 0.000 1.100 49 S CA 0.018 58.207 58.200 -0.019 0.000 1.087 49 S CB 0.144 63.330 63.200 -0.024 0.000 1.019 49 S HN 0.273 8.573 8.310 -0.016 0.000 0.480 50 G N 0.000 108.792 108.800 -0.013 0.000 0.000 50 G HA2 0.000 nan 3.960 nan 0.000 0.000 50 G HA3 0.000 3.955 3.960 -0.009 0.000 0.000 50 G CA 0.000 45.094 45.100 -0.010 0.000 0.000 50 G HN 0.000 8.282 8.290 -0.014 0.000 0.000