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 1bx8_1_A DATA FIRST_RESID 5 DATA SEQUENCE TcGGETcSAA QVcLKGKcVc NEVHcRIRcK YGLKKDENGc EYPcScAKA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.699 174.700 -0.002 0.000 1.109 5 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 5 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 c N 2.425 121.023 118.600 -0.002 0.000 2.248 6 c HA 0.773 5.343 4.570 -0.000 0.000 0.320 6 c C 1.745 175.834 174.090 -0.002 0.000 1.065 6 c CA 0.997 57.324 56.329 -0.003 0.000 1.558 6 c CB -1.756 40.751 42.510 -0.004 0.000 1.787 6 c HN 2.258 nan 8.230 nan 0.000 0.426 7 G N 3.728 112.527 108.800 -0.002 0.000 2.273 7 G HA2 0.087 4.047 3.960 -0.000 0.000 0.280 7 G HA3 0.087 4.047 3.960 -0.000 0.000 0.280 7 G C 1.108 176.007 174.900 -0.001 0.000 1.047 7 G CA 0.895 45.995 45.100 -0.001 0.000 0.869 7 G HN 2.422 nan 8.290 nan 0.000 0.502 8 G N -1.424 107.376 108.800 -0.000 0.000 2.175 8 G HA2 0.042 4.002 3.960 -0.000 0.000 0.244 8 G HA3 0.042 4.002 3.960 -0.000 0.000 0.244 8 G C 0.049 174.949 174.900 0.001 0.000 0.982 8 G CA 1.106 46.207 45.100 0.000 0.000 0.641 8 G HN 2.067 nan 8.290 nan 0.000 0.527 9 E N -0.608 119.592 120.200 0.000 0.000 2.408 9 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 9 E C -1.129 175.472 176.600 0.001 0.000 0.935 9 E CA -0.910 55.491 56.400 0.001 0.000 0.775 9 E CB 1.360 31.061 29.700 0.001 0.000 1.277 9 E HN 0.010 nan 8.360 nan 0.000 0.455 10 T N 1.246 115.801 114.554 0.002 0.000 2.767 10 T HA 0.295 4.645 4.350 -0.000 0.000 0.288 10 T C -0.291 174.411 174.700 0.003 0.000 0.963 10 T CA -0.418 61.684 62.100 0.002 0.000 1.019 10 T CB 0.353 69.223 68.868 0.004 0.000 0.923 10 T HN 0.476 nan 8.240 nan 0.000 0.468 11 c N 3.740 122.340 118.600 0.000 0.000 2.536 11 c HA 0.548 5.118 4.570 -0.000 0.000 0.396 11 c C 1.582 175.674 174.090 0.003 0.000 1.279 11 c CA -0.832 55.497 56.329 -0.001 0.000 2.148 11 c CB -0.083 42.422 42.510 -0.008 0.000 2.584 11 c HN 1.055 nan 8.230 nan 0.000 0.579 12 S N 2.582 118.287 115.700 0.009 0.000 2.626 12 S HA 0.376 4.846 4.470 -0.000 0.000 0.257 12 S C 1.147 175.756 174.600 0.016 0.000 1.288 12 S CA 0.145 58.358 58.200 0.021 0.000 0.980 12 S CB 0.566 63.787 63.200 0.035 0.000 0.975 12 S HN 0.975 nan 8.310 nan 0.000 0.577 13 A N 0.724 123.570 122.820 0.043 0.000 2.019 13 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 13 A C 2.298 179.842 177.584 -0.067 0.000 1.164 13 A CA 1.632 53.688 52.037 0.032 0.000 0.644 13 A CB -1.587 17.492 19.000 0.133 0.000 0.805 13 A HN 1.357 nan 8.150 nan 0.000 0.449 14 A N -1.291 121.531 122.820 0.002 0.000 2.119 14 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 14 A C 1.215 178.744 177.584 -0.092 0.000 1.153 14 A CA 0.566 52.569 52.037 -0.056 0.000 0.692 14 A CB -0.088 18.996 19.000 0.141 0.000 0.799 14 A HN 0.675 nan 8.150 nan 0.000 0.458 15 Q N -1.050 118.714 119.800 -0.060 0.000 2.306 15 Q HA 0.585 4.925 4.340 -0.000 0.000 0.269 15 Q C -0.887 175.078 176.000 -0.057 0.000 1.053 15 Q CA -0.781 54.994 55.803 -0.046 0.000 0.879 15 Q CB 2.310 31.037 28.738 -0.018 0.000 1.344 15 Q HN 0.344 nan 8.270 nan 0.000 0.464 16 V N -2.822 117.067 119.914 -0.041 0.000 2.925 16 V HA 0.520 4.640 4.120 -0.000 0.000 0.311 16 V C -0.955 175.126 176.094 -0.022 0.000 1.104 16 V CA -1.170 61.108 62.300 -0.036 0.000 0.954 16 V CB 1.610 33.409 31.823 -0.039 0.000 1.022 16 V HN 0.971 nan 8.190 nan 0.000 0.427 17 c N 5.541 124.130 118.600 -0.018 0.000 2.256 17 c HA 0.721 5.291 4.570 -0.000 0.000 0.333 17 c C -0.183 173.901 174.090 -0.011 0.000 1.183 17 c CA -0.247 56.075 56.329 -0.012 0.000 1.692 17 c CB -1.887 40.617 42.510 -0.010 0.000 2.274 17 c HN 0.818 nan 8.230 nan 0.000 0.509 18 L N 7.377 128.594 121.223 -0.009 0.000 2.356 18 L HA 0.470 4.809 4.340 -0.000 0.000 0.277 18 L C 0.494 177.361 176.870 -0.005 0.000 0.996 18 L CA -0.616 54.220 54.840 -0.007 0.000 0.822 18 L CB 1.503 43.558 42.059 -0.007 0.000 1.256 18 L HN 0.665 nan 8.230 nan 0.000 0.413 19 K N 2.417 122.814 120.400 -0.004 0.000 3.077 19 K HA -0.232 4.088 4.320 -0.000 0.000 0.264 19 K C 0.852 177.450 176.600 -0.003 0.000 1.008 19 K CA 0.757 57.042 56.287 -0.003 0.000 0.740 19 K CB -1.483 31.016 32.500 -0.003 0.000 1.273 19 K HN 1.209 nan 8.250 nan 0.000 0.477 20 G N -0.735 108.063 108.800 -0.004 0.000 2.160 20 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.251 20 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.251 20 G C -0.185 174.713 174.900 -0.003 0.000 1.008 20 G CA 0.852 45.950 45.100 -0.003 0.000 0.724 20 G HN 0.285 nan 8.290 nan 0.000 0.514 21 K N -1.508 118.890 120.400 -0.004 0.000 2.469 21 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 21 K C 0.083 176.681 176.600 -0.005 0.000 0.939 21 K CA -0.232 56.053 56.287 -0.003 0.000 0.812 21 K CB 1.886 34.384 32.500 -0.003 0.000 1.301 21 K HN 0.554 nan 8.250 nan 0.000 0.433 22 c N 2.766 121.363 118.600 -0.004 0.000 2.566 22 c HA 0.570 5.140 4.570 -0.000 0.000 0.393 22 c C 0.758 174.845 174.090 -0.005 0.000 1.309 22 c CA -0.681 55.645 56.329 -0.006 0.000 1.801 22 c CB -1.479 41.029 42.510 -0.004 0.000 2.493 22 c HN 0.648 nan 8.230 nan 0.000 0.575 23 V N 1.422 121.331 119.914 -0.009 0.000 3.001 23 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 23 V C 0.033 176.120 176.094 -0.012 0.000 1.099 23 V CA -0.937 61.358 62.300 -0.008 0.000 0.989 23 V CB 0.749 32.568 31.823 -0.007 0.000 1.040 23 V HN 0.863 nan 8.190 nan 0.000 0.434 24 c N 3.079 121.674 118.600 -0.008 0.000 2.657 24 c HA 0.248 4.818 4.570 -0.000 0.000 0.420 24 c C 0.965 175.042 174.090 -0.021 0.000 1.323 24 c CA 0.120 56.443 56.329 -0.010 0.000 1.894 24 c CB -0.942 41.569 42.510 0.002 0.000 2.681 24 c HN 0.989 nan 8.230 nan 0.000 0.613 25 N N 1.736 120.411 118.700 -0.041 0.000 2.354 25 N HA 0.096 4.836 4.740 -0.000 0.000 0.246 25 N C 0.169 175.667 175.510 -0.021 0.000 1.285 25 N CA -0.160 52.863 53.050 -0.044 0.000 0.925 25 N CB 0.454 38.882 38.487 -0.099 0.000 1.174 25 N HN 0.804 nan 8.380 nan 0.000 0.478 26 E N -0.800 119.402 120.200 0.004 0.000 2.436 26 E HA 0.121 4.471 4.350 -0.000 0.000 0.262 26 E C -0.747 175.850 176.600 -0.006 0.000 1.063 26 E CA -0.336 56.070 56.400 0.010 0.000 0.944 26 E CB 0.461 30.223 29.700 0.103 0.000 0.950 26 E HN 0.085 nan 8.360 nan 0.000 0.444 27 V N 3.255 123.076 119.914 -0.155 0.000 2.384 27 V HA 0.208 4.328 4.120 -0.000 0.000 0.287 27 V C -0.501 175.344 176.094 -0.415 0.000 1.020 27 V CA -0.635 61.575 62.300 -0.150 0.000 0.850 27 V CB 1.040 32.803 31.823 -0.099 0.000 0.987 27 V HN 0.653 nan 8.190 nan 0.000 0.436 28 H N 3.160 122.259 119.070 0.049 0.000 3.036 28 H HA 0.384 4.940 4.556 -0.000 0.000 0.295 28 H C -1.252 174.104 175.328 0.046 0.000 1.124 28 H CA -0.273 55.798 56.048 0.039 0.000 1.507 28 H CB 1.650 31.431 29.762 0.032 0.000 1.591 28 H HN 0.601 nan 8.280 nan 0.000 0.510 29 c N 2.323 120.976 118.600 0.088 0.000 2.441 29 c HA 0.291 4.861 4.570 -0.000 0.000 0.318 29 c C 1.874 175.994 174.090 0.050 0.000 1.222 29 c CA -0.770 55.598 56.329 0.065 0.000 1.474 29 c CB 2.106 44.639 42.510 0.038 0.000 2.125 29 c HN 0.885 nan 8.230 nan 0.000 0.479 30 R N 2.040 122.566 120.500 0.044 0.000 2.173 30 R HA 0.136 4.476 4.340 -0.000 0.000 0.208 30 R C 0.831 177.141 176.300 0.017 0.000 1.035 30 R CA 0.404 56.523 56.100 0.032 0.000 1.004 30 R CB 0.005 30.322 30.300 0.028 0.000 0.917 30 R HN 0.865 nan 8.270 nan 0.000 0.462 31 I N 0.920 121.498 120.570 0.012 0.000 2.815 31 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 31 I C -0.689 175.427 176.117 -0.002 0.000 1.209 31 I CA -0.122 61.179 61.300 0.003 0.000 1.431 31 I CB 0.504 38.504 38.000 -0.000 0.000 1.351 31 I HN -0.090 nan 8.210 nan 0.000 0.585 32 R N 5.157 125.651 120.500 -0.009 0.000 2.265 32 R HA 0.550 4.890 4.340 -0.000 0.000 0.328 32 R C -1.418 174.864 176.300 -0.031 0.000 0.969 32 R CA -0.145 55.944 56.100 -0.018 0.000 0.832 32 R CB 1.452 31.740 30.300 -0.020 0.000 1.139 32 R HN 0.709 nan 8.270 nan 0.000 0.457 33 c N 2.403 120.980 118.600 -0.038 0.000 2.455 33 c HA 0.315 4.885 4.570 -0.000 0.000 0.320 33 c C 1.704 175.726 174.090 -0.114 0.000 1.226 33 c CA -0.978 55.318 56.329 -0.055 0.000 1.569 33 c CB 1.852 44.352 42.510 -0.016 0.000 2.200 33 c HN 0.936 nan 8.230 nan 0.000 0.491 34 K N 0.986 121.252 120.400 -0.223 0.000 2.103 34 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 34 K C 0.222 176.496 176.600 -0.543 0.000 1.048 34 K CA 2.095 58.115 56.287 -0.446 0.000 0.930 34 K CB -0.019 32.072 32.500 -0.681 0.000 0.716 34 K HN 0.828 nan 8.250 nan 0.000 0.444 35 Y N 0.100 120.399 120.300 -0.003 0.000 2.681 35 Y HA 0.335 4.885 4.550 0.000 0.000 0.267 35 Y C 0.732 176.630 175.900 -0.003 0.000 1.166 35 Y CA -0.197 57.901 58.100 -0.003 0.000 1.209 35 Y CB 0.539 38.997 38.460 -0.003 0.000 1.161 35 Y HN 0.271 nan 8.280 nan 0.000 0.534 36 G N 0.573 109.411 108.800 0.064 0.000 2.752 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.234 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.234 36 G C -0.540 174.392 174.900 0.053 0.000 1.367 36 G CA -0.637 44.492 45.100 0.048 0.000 0.879 36 G HN 0.220 nan 8.290 nan 0.000 0.563 37 L N 0.156 121.401 121.223 0.036 0.000 2.418 37 L HA 0.455 4.795 4.340 -0.000 0.000 0.265 37 L C 1.133 178.023 176.870 0.032 0.000 1.143 37 L CA -0.646 54.212 54.840 0.029 0.000 0.809 37 L CB 1.122 43.193 42.059 0.020 0.000 1.124 37 L HN 0.694 nan 8.230 nan 0.000 0.456 38 K N 2.343 122.758 120.400 0.025 0.000 2.298 38 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 38 K C -0.721 175.890 176.600 0.019 0.000 1.032 38 K CA -0.377 55.922 56.287 0.020 0.000 0.958 38 K CB 0.688 33.194 32.500 0.011 0.000 0.978 38 K HN 0.449 nan 8.250 nan 0.000 0.472 39 K N 3.048 123.458 120.400 0.018 0.000 2.159 39 K HA 0.086 4.406 4.320 -0.000 0.000 0.266 39 K C -0.363 176.248 176.600 0.019 0.000 0.975 39 K CA -0.890 55.410 56.287 0.021 0.000 0.865 39 K CB 1.113 33.623 32.500 0.017 0.000 1.087 39 K HN 0.727 nan 8.250 nan 0.000 0.446 40 D N 1.073 121.489 120.400 0.027 0.000 2.440 40 D HA -0.019 4.621 4.640 -0.000 0.000 0.269 40 D C 0.377 176.688 176.300 0.020 0.000 1.249 40 D CA -0.154 53.861 54.000 0.025 0.000 1.055 40 D CB 0.505 41.329 40.800 0.040 0.000 1.104 40 D HN 0.369 nan 8.370 nan 0.000 0.561 41 E N -1.360 118.850 120.200 0.018 0.000 2.418 41 E HA -0.003 4.347 4.350 -0.000 0.000 0.197 41 E C 0.828 177.436 176.600 0.013 0.000 1.026 41 E CA 0.449 56.857 56.400 0.013 0.000 0.862 41 E CB -0.150 29.557 29.700 0.011 0.000 0.799 41 E HN 0.311 nan 8.360 nan 0.000 0.518 42 N N -0.586 118.125 118.700 0.018 0.000 2.336 42 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 42 N C 0.916 176.435 175.510 0.015 0.000 1.113 42 N CA 0.878 53.937 53.050 0.015 0.000 0.858 42 N CB 1.288 39.785 38.487 0.017 0.000 0.970 42 N HN 0.277 nan 8.380 nan 0.000 0.471 43 G N 0.219 109.029 108.800 0.018 0.000 2.176 43 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 43 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 43 G C 0.186 175.100 174.900 0.023 0.000 0.986 43 G CA -0.044 45.066 45.100 0.017 0.000 0.643 43 G HN 0.355 nan 8.290 nan 0.000 0.522 44 c N 1.006 119.627 118.600 0.034 0.000 2.539 44 c HA 0.592 5.162 4.570 -0.000 0.000 0.392 44 c C 0.795 174.925 174.090 0.067 0.000 1.269 44 c CA -0.286 56.073 56.329 0.049 0.000 2.250 44 c CB 1.000 43.547 42.510 0.063 0.000 2.584 44 c HN 0.496 nan 8.230 nan 0.000 0.589 45 E N 1.017 121.262 120.200 0.075 0.000 2.427 45 E HA 0.304 4.654 4.350 -0.000 0.000 0.259 45 E C -0.935 175.748 176.600 0.140 0.000 1.267 45 E CA 0.140 56.585 56.400 0.075 0.000 1.425 45 E CB -0.057 29.670 29.700 0.045 0.000 1.482 45 E HN 0.618 nan 8.360 nan 0.000 0.460 46 Y N 0.163 120.466 120.300 0.006 0.000 2.479 46 Y HA 0.429 4.979 4.550 -0.000 0.000 0.338 46 Y C -2.686 173.220 175.900 0.010 0.000 1.055 46 Y CA -2.797 55.309 58.100 0.010 0.000 1.023 46 Y CB 1.366 39.833 38.460 0.012 0.000 1.287 46 Y HN 0.135 nan 8.280 nan 0.000 0.447 47 P HA 0.200 nan 4.420 nan 0.000 0.272 47 P C -0.862 176.290 177.300 -0.247 0.000 1.240 47 P CA -0.274 62.368 63.100 -0.764 0.000 0.791 47 P CB 0.489 31.833 31.700 -0.595 0.000 0.978 48 c N 1.191 119.699 118.600 -0.152 0.000 2.651 48 c HA 0.429 4.999 4.570 -0.000 0.000 0.410 48 c C 0.989 175.048 174.090 -0.051 0.000 1.372 48 c CA 0.506 56.807 56.329 -0.048 0.000 1.707 48 c CB -1.636 40.869 42.510 -0.009 0.000 2.501 48 c HN 0.582 nan 8.230 nan 0.000 0.598 49 S N 2.089 117.772 115.700 -0.028 0.000 2.570 49 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 49 S C -0.710 173.892 174.600 0.002 0.000 1.149 49 S CA -0.558 57.630 58.200 -0.019 0.000 0.837 49 S CB 0.851 64.034 63.200 -0.029 0.000 1.124 49 S HN 0.814 nan 8.310 nan 0.000 0.465 50 c N 3.493 122.100 118.600 0.012 0.000 2.637 50 c HA 0.694 5.264 4.570 -0.000 0.000 0.418 50 c C 1.376 175.497 174.090 0.052 0.000 1.319 50 c CA -0.294 56.055 56.329 0.032 0.000 1.949 50 c CB -0.674 41.855 42.510 0.031 0.000 2.639 50 c HN 0.918 nan 8.230 nan 0.000 0.594 51 A N 3.775 126.641 122.820 0.076 0.000 2.386 51 A HA 0.229 4.549 4.320 -0.000 0.000 0.248 51 A C 1.240 178.893 177.584 0.115 0.000 1.082 51 A CA -0.084 52.001 52.037 0.079 0.000 0.789 51 A CB 0.329 19.379 19.000 0.083 0.000 1.025 51 A HN 0.960 nan 8.150 nan 0.000 0.490 52 K N 0.425 120.851 120.400 0.044 0.000 2.217 52 K HA 0.226 4.546 4.320 -0.000 0.000 0.202 52 K C 0.625 177.155 176.600 -0.116 0.000 1.051 52 K CA 1.269 57.565 56.287 0.015 0.000 0.952 52 K CB -0.118 32.370 32.500 -0.020 0.000 0.736 52 K HN 0.826 nan 8.250 nan 0.000 0.453 53 A N 0.000 122.698 122.820 -0.203 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 53 A CA 0.000 51.647 52.037 -0.650 0.000 0.836 53 A CB 0.000 18.634 19.000 -0.609 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486