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 2f2x_1_A DATA FIRST_RESID 7 DATA SEQUENCE ELVLALYDYQ EKSPGEVTMK KGDILTLLNS TNKDWWKVEV NDRQGFVPAA DATA SEQUENCE YVKKL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.584 176.600 -0.026 0.000 1.382 7 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 7 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 8 L N 0.990 122.208 121.223 -0.009 0.000 2.334 8 L HA 0.828 5.154 4.340 -0.024 0.000 0.272 8 L C -0.095 176.795 176.870 0.032 0.000 1.020 8 L CA -1.309 53.536 54.840 0.010 0.000 0.812 8 L CB 1.726 43.792 42.059 0.011 0.000 1.264 8 L HN 0.600 nan 8.230 nan 0.000 0.439 9 V N 0.056 120.003 119.914 0.055 0.000 2.962 9 V HA 0.631 4.736 4.120 -0.024 0.000 0.313 9 V C -1.012 175.124 176.094 0.069 0.000 1.099 9 V CA -0.941 61.414 62.300 0.091 0.000 0.971 9 V CB 2.144 34.070 31.823 0.171 0.000 1.028 9 V HN 0.580 nan 8.190 nan 0.000 0.430 10 L N 3.377 124.635 121.223 0.058 0.000 2.295 10 L HA 0.915 5.241 4.340 -0.024 0.000 0.285 10 L C 0.503 177.387 176.870 0.023 0.000 1.035 10 L CA -0.258 54.599 54.840 0.029 0.000 0.806 10 L CB 1.114 43.176 42.059 0.004 0.000 1.214 10 L HN 1.164 nan 8.230 nan 0.000 0.426 11 A N 5.827 128.661 122.820 0.023 0.000 2.396 11 A HA 0.344 4.650 4.320 -0.024 0.000 0.279 11 A C 0.838 178.385 177.584 -0.061 0.000 1.165 11 A CA -0.219 51.834 52.037 0.028 0.000 0.824 11 A CB -0.176 18.862 19.000 0.064 0.000 1.100 11 A HN 0.978 nan 8.150 nan 0.000 0.516 12 L N 1.678 122.813 121.223 -0.146 0.000 2.341 12 L HA 0.095 4.420 4.340 -0.024 0.000 0.214 12 L C -0.295 176.126 176.870 -0.748 0.000 1.115 12 L CA 0.757 55.314 54.840 -0.472 0.000 0.820 12 L CB -0.327 41.355 42.059 -0.629 0.000 0.944 12 L HN 0.753 nan 8.230 nan 0.000 0.452 13 Y N -2.046 118.231 120.300 -0.038 0.000 2.615 13 Y HA 0.328 4.864 4.550 -0.024 0.000 0.341 13 Y C -0.394 175.515 175.900 0.015 0.000 1.089 13 Y CA -1.857 56.199 58.100 -0.074 0.000 1.049 13 Y CB 0.702 39.010 38.460 -0.253 0.000 1.296 13 Y HN -0.213 nan 8.280 nan 0.000 0.470 14 D N 0.641 121.157 120.400 0.194 0.000 2.372 14 D HA 0.144 4.770 4.640 -0.024 0.000 0.243 14 D C -1.288 175.167 176.300 0.257 0.000 1.121 14 D CA 0.567 54.667 54.000 0.166 0.000 0.898 14 D CB 0.929 41.787 40.800 0.096 0.000 1.202 14 D HN 0.498 nan 8.370 nan 0.000 0.428 15 Y N 0.804 121.183 120.300 0.132 0.000 2.362 15 Y HA 0.137 4.673 4.550 -0.023 0.000 0.326 15 Y C -1.007 174.980 175.900 0.145 0.000 1.083 15 Y CA -0.709 57.497 58.100 0.177 0.000 1.073 15 Y CB 1.285 39.916 38.460 0.285 0.000 1.211 15 Y HN 0.234 nan 8.280 nan 0.000 0.433 16 Q N 5.770 125.268 119.800 -0.503 0.000 2.278 16 Q HA 0.273 4.599 4.340 -0.024 0.000 0.257 16 Q C -0.465 175.222 176.000 -0.522 0.000 0.928 16 Q CA -0.790 54.809 55.803 -0.340 0.000 0.932 16 Q CB 0.964 29.584 28.738 -0.198 0.000 1.221 16 Q HN 0.796 nan 8.270 nan 0.000 0.434 17 E N 3.413 123.509 120.200 -0.174 0.000 2.529 17 E HA -0.098 4.237 4.350 -0.024 0.000 0.259 17 E C -0.598 175.975 176.600 -0.044 0.000 0.966 17 E CA 0.444 56.839 56.400 -0.009 0.000 0.937 17 E CB 0.600 30.351 29.700 0.085 0.000 0.923 17 E HN 0.573 nan 8.360 nan 0.000 0.468 18 K N 1.488 121.908 120.400 0.033 0.000 2.402 18 K HA 0.104 4.409 4.320 -0.024 0.000 0.204 18 K C -0.158 176.460 176.600 0.030 0.000 1.056 18 K CA 0.062 56.365 56.287 0.027 0.000 1.069 18 K CB 0.957 33.496 32.500 0.065 0.000 0.888 18 K HN 0.636 nan 8.250 nan 0.000 0.546 19 S N -0.763 114.956 115.700 0.031 0.000 2.579 19 S HA 0.366 4.821 4.470 -0.024 0.000 0.272 19 S C -2.563 172.041 174.600 0.007 0.000 1.141 19 S CA -1.235 56.959 58.200 -0.010 0.000 0.843 19 S CB 1.906 65.058 63.200 -0.080 0.000 1.122 19 S HN -0.290 nan 8.310 nan 0.000 0.468 20 P HA 0.030 nan 4.420 nan 0.000 0.217 20 P C 1.325 178.647 177.300 0.037 0.000 1.148 20 P CA 1.785 64.892 63.100 0.012 0.000 0.828 20 P CB -0.245 31.454 31.700 -0.001 0.000 0.783 21 G N -1.484 107.338 108.800 0.038 0.000 3.042 21 G HA2 -0.002 3.944 3.960 -0.024 0.000 0.212 21 G HA3 -0.002 3.944 3.960 -0.024 0.000 0.212 21 G C 0.367 175.389 174.900 0.204 0.000 1.166 21 G CA -0.059 45.113 45.100 0.119 0.000 0.767 21 G HN 0.280 nan 8.290 nan 0.000 0.546 22 E N -0.785 119.509 120.200 0.156 0.000 2.312 22 E HA 0.533 4.869 4.350 -0.024 0.000 0.259 22 E C -0.992 175.737 176.600 0.215 0.000 1.122 22 E CA -0.511 56.039 56.400 0.250 0.000 0.922 22 E CB 2.601 32.479 29.700 0.297 0.000 1.109 22 E HN -0.042 nan 8.360 nan 0.000 0.442 23 V N 0.579 120.652 119.914 0.266 0.000 3.040 23 V HA 0.372 4.478 4.120 -0.024 0.000 0.312 23 V C -0.881 175.368 176.094 0.259 0.000 1.115 23 V CA -0.372 62.047 62.300 0.198 0.000 0.998 23 V CB 2.476 34.383 31.823 0.140 0.000 1.042 23 V HN 0.684 nan 8.190 nan 0.000 0.433 24 T N 7.300 121.958 114.554 0.175 0.000 2.875 24 T HA 0.676 5.012 4.350 -0.024 0.000 0.284 24 T C -0.251 174.550 174.700 0.168 0.000 0.995 24 T CA -0.260 61.940 62.100 0.167 0.000 1.060 24 T CB 0.919 69.835 68.868 0.080 0.000 0.967 24 T HN 0.834 nan 8.240 nan 0.000 0.476 25 M N 0.734 120.454 119.600 0.200 0.000 2.575 25 M HA 0.729 5.195 4.480 -0.024 0.000 0.284 25 M C -1.643 174.742 176.300 0.143 0.000 1.253 25 M CA -1.207 54.191 55.300 0.163 0.000 0.861 25 M CB 2.136 34.848 32.600 0.186 0.000 1.733 25 M HN 0.067 nan 8.290 nan 0.000 0.462 26 K N 1.874 122.335 120.400 0.101 0.000 2.207 26 K HA 0.433 4.739 4.320 -0.024 0.000 0.255 26 K C -1.124 175.516 176.600 0.067 0.000 0.941 26 K CA -0.681 55.653 56.287 0.079 0.000 0.825 26 K CB 2.336 34.868 32.500 0.053 0.000 1.119 26 K HN 0.783 nan 8.250 nan 0.000 0.430 27 K N 0.239 120.672 120.400 0.055 0.000 2.511 27 K HA -0.002 4.304 4.320 -0.024 0.000 0.280 27 K C 0.742 177.344 176.600 0.003 0.000 1.008 27 K CA 1.604 57.901 56.287 0.016 0.000 1.050 27 K CB -0.036 32.464 32.500 -0.000 0.000 0.889 27 K HN 0.787 nan 8.250 nan 0.000 0.484 28 G N 3.021 111.813 108.800 -0.013 0.000 2.234 28 G HA2 -0.213 3.733 3.960 -0.024 0.000 0.235 28 G HA3 -0.213 3.733 3.960 -0.024 0.000 0.235 28 G C -0.317 174.588 174.900 0.007 0.000 0.997 28 G CA 0.120 45.214 45.100 -0.009 0.000 0.623 28 G HN 0.726 nan 8.290 nan 0.000 0.514 29 D N 0.974 121.387 120.400 0.022 0.000 2.423 29 D HA 0.388 5.014 4.640 -0.024 0.000 0.238 29 D C 0.769 177.087 176.300 0.031 0.000 1.142 29 D CA 0.211 54.230 54.000 0.032 0.000 0.884 29 D CB 0.612 41.442 40.800 0.050 0.000 1.199 29 D HN 0.143 nan 8.370 nan 0.000 0.438 30 I N 3.409 123.996 120.570 0.028 0.000 2.328 30 I HA 0.222 4.378 4.170 -0.024 0.000 0.287 30 I C 0.112 176.249 176.117 0.033 0.000 1.012 30 I CA -0.366 60.951 61.300 0.028 0.000 1.195 30 I CB 0.251 38.262 38.000 0.019 0.000 1.350 30 I HN 0.107 nan 8.210 nan 0.000 0.464 31 L N 4.993 126.243 121.223 0.044 0.000 2.334 31 L HA 0.556 4.881 4.340 -0.024 0.000 0.272 31 L C 0.495 177.385 176.870 0.034 0.000 1.020 31 L CA -0.711 54.157 54.840 0.045 0.000 0.812 31 L CB 1.548 43.648 42.059 0.068 0.000 1.264 31 L HN 0.397 nan 8.230 nan 0.000 0.439 32 T N 2.784 117.349 114.554 0.020 0.000 2.743 32 T HA 0.319 4.654 4.350 -0.024 0.000 0.293 32 T C -0.276 174.420 174.700 -0.007 0.000 0.945 32 T CA -0.305 61.796 62.100 0.002 0.000 1.030 32 T CB 0.955 69.818 68.868 -0.008 0.000 0.912 32 T HN 0.217 nan 8.240 nan 0.000 0.483 33 L N 5.596 126.806 121.223 -0.022 0.000 2.315 33 L HA 0.321 4.647 4.340 -0.024 0.000 0.283 33 L C 0.566 177.381 176.870 -0.091 0.000 1.089 33 L CA 0.231 55.038 54.840 -0.056 0.000 0.833 33 L CB -0.112 41.883 42.059 -0.108 0.000 1.170 33 L HN 0.708 nan 8.230 nan 0.000 0.442 34 L N 3.856 125.022 121.223 -0.095 0.000 2.221 34 L HA 0.268 4.594 4.340 -0.024 0.000 0.202 34 L C 0.512 177.312 176.870 -0.117 0.000 1.074 34 L CA 0.176 54.955 54.840 -0.101 0.000 0.795 34 L CB -0.033 41.963 42.059 -0.105 0.000 0.960 34 L HN 0.675 nan 8.230 nan 0.000 0.458 35 N N -0.508 118.109 118.700 -0.138 0.000 2.503 35 N HA 0.078 4.804 4.740 -0.024 0.000 0.287 35 N C -0.596 174.801 175.510 -0.188 0.000 1.096 35 N CA 0.134 53.111 53.050 -0.121 0.000 0.936 35 N CB 1.853 40.322 38.487 -0.030 0.000 1.570 35 N HN -0.053 nan 8.380 nan 0.000 0.504 36 S N 0.574 116.054 115.700 -0.367 0.000 2.741 36 S HA 0.046 4.501 4.470 -0.024 0.000 0.247 36 S C 1.305 175.761 174.600 -0.240 0.000 1.050 36 S CA 0.113 57.861 58.200 -0.753 0.000 1.025 36 S CB -0.361 61.956 63.200 -1.471 0.000 0.897 36 S HN 0.572 nan 8.310 nan 0.000 0.508 37 T N -0.934 113.598 114.554 -0.037 0.000 2.995 37 T HA 0.014 4.350 4.350 -0.024 0.000 0.269 37 T C 0.710 175.493 174.700 0.139 0.000 1.091 37 T CA 0.367 62.494 62.100 0.045 0.000 1.128 37 T CB -0.486 68.409 68.868 0.045 0.000 0.891 37 T HN 0.466 nan 8.240 nan 0.000 0.492 38 N N 1.641 120.486 118.700 0.243 0.000 2.479 38 N HA 0.128 4.853 4.740 -0.024 0.000 0.285 38 N C 1.029 176.758 175.510 0.365 0.000 1.075 38 N CA -0.332 52.881 53.050 0.272 0.000 0.967 38 N CB 1.585 40.248 38.487 0.294 0.000 1.137 38 N HN 0.522 nan 8.380 nan 0.000 0.472 39 K N 2.219 122.754 120.400 0.225 0.000 2.366 39 K HA 0.013 4.319 4.320 -0.024 0.000 0.198 39 K C -0.073 176.518 176.600 -0.014 0.000 1.044 39 K CA 0.997 57.388 56.287 0.174 0.000 0.973 39 K CB 0.382 32.937 32.500 0.093 0.000 0.767 39 K HN 0.415 nan 8.250 nan 0.000 0.475 40 D N -0.394 119.990 120.400 -0.026 0.000 2.379 40 D HA 0.049 4.675 4.640 -0.024 0.000 0.218 40 D C -0.433 175.534 176.300 -0.555 0.000 1.006 40 D CA 0.567 54.395 54.000 -0.287 0.000 0.893 40 D CB 0.297 41.002 40.800 -0.158 0.000 1.019 40 D HN 0.161 nan 8.370 nan 0.000 0.503 41 W N 0.347 121.620 121.300 -0.045 0.000 2.683 41 W HA 0.327 4.970 4.660 -0.028 0.000 0.329 41 W C -0.845 175.955 176.519 0.468 0.000 1.037 41 W CA -0.914 56.468 57.345 0.061 0.000 1.232 41 W CB 1.147 30.590 29.460 -0.027 0.000 1.390 41 W HN -0.241 nan 8.180 nan 0.000 0.465 42 W N 3.124 124.647 121.300 0.371 0.000 2.573 42 W HA 0.456 5.114 4.660 -0.002 0.000 0.326 42 W C -0.072 176.543 176.519 0.160 0.000 1.049 42 W CA -2.286 55.212 57.345 0.254 0.000 1.220 42 W CB 1.363 30.872 29.460 0.082 0.000 1.373 42 W HN 0.099 nan 8.180 nan 0.000 0.507 43 K N 2.878 123.328 120.400 0.083 0.000 2.258 43 K HA 0.473 4.778 4.320 -0.024 0.000 0.284 43 K C -0.413 176.102 176.600 -0.141 0.000 1.051 43 K CA -0.178 55.850 56.287 -0.432 0.000 0.923 43 K CB 0.673 32.752 32.500 -0.701 0.000 1.046 43 K HN 0.369 nan 8.250 nan 0.000 0.474 44 V N 0.216 120.070 119.914 -0.100 0.000 3.141 44 V HA 0.549 4.654 4.120 -0.024 0.000 0.312 44 V C -1.122 174.955 176.094 -0.029 0.000 1.157 44 V CA -1.001 61.288 62.300 -0.017 0.000 1.041 44 V CB 1.788 33.652 31.823 0.068 0.000 1.071 44 V HN 0.876 nan 8.190 nan 0.000 0.441 45 E N 0.881 121.077 120.200 -0.007 0.000 2.155 45 E HA 0.623 4.959 4.350 -0.024 0.000 0.264 45 E C -1.671 174.942 176.600 0.020 0.000 0.886 45 E CA -0.677 55.722 56.400 -0.003 0.000 0.752 45 E CB 2.002 31.695 29.700 -0.012 0.000 1.133 45 E HN 0.707 nan 8.360 nan 0.000 0.414 46 V N 6.541 126.474 119.914 0.032 0.000 2.294 46 V HA 0.173 4.279 4.120 -0.024 0.000 0.272 46 V C 0.756 176.869 176.094 0.033 0.000 1.027 46 V CA -0.466 61.860 62.300 0.044 0.000 0.823 46 V CB 0.273 32.135 31.823 0.065 0.000 1.030 46 V HN 0.952 nan 8.190 nan 0.000 0.457 47 N N 4.616 123.331 118.700 0.026 0.000 2.255 47 N HA -0.271 4.454 4.740 -0.024 0.000 0.167 47 N C 0.916 176.435 175.510 0.015 0.000 0.511 47 N CA 2.449 55.511 53.050 0.020 0.000 1.462 47 N CB -0.763 37.737 38.487 0.022 0.000 1.370 47 N HN 0.848 nan 8.380 nan 0.000 0.407 48 D N 0.926 121.336 120.400 0.016 0.000 2.462 48 D HA 0.176 4.802 4.640 -0.024 0.000 0.221 48 D C -0.091 176.216 176.300 0.012 0.000 1.173 48 D CA 0.045 54.051 54.000 0.011 0.000 0.831 48 D CB 0.273 41.080 40.800 0.011 0.000 1.001 48 D HN 0.455 nan 8.370 nan 0.000 0.499 49 R N 0.133 120.643 120.500 0.016 0.000 2.807 49 R HA 0.515 4.840 4.340 -0.024 0.000 0.276 49 R C -0.436 175.871 176.300 0.011 0.000 0.979 49 R CA -0.663 55.447 56.100 0.018 0.000 0.928 49 R CB 2.160 32.478 30.300 0.031 0.000 1.191 49 R HN 0.008 nan 8.270 nan 0.000 0.471 50 Q N 0.075 119.875 119.800 -0.000 0.000 2.377 50 Q HA 0.750 5.076 4.340 -0.024 0.000 0.271 50 Q C -0.441 175.538 176.000 -0.035 0.000 1.077 50 Q CA -1.020 54.765 55.803 -0.030 0.000 0.820 50 Q CB 2.885 31.592 28.738 -0.052 0.000 1.347 50 Q HN 0.857 nan 8.270 nan 0.000 0.444 51 G N 0.490 109.234 108.800 -0.093 0.000 2.315 51 G HA2 0.335 4.281 3.960 -0.024 0.000 0.294 51 G HA3 0.335 4.281 3.960 -0.024 0.000 0.294 51 G C -1.953 172.856 174.900 -0.151 0.000 1.300 51 G CA -0.926 44.123 45.100 -0.086 0.000 0.843 51 G HN 0.331 nan 8.290 nan 0.000 0.527 52 F N 0.202 120.238 119.950 0.144 0.000 2.397 52 F HA 0.687 5.203 4.527 -0.018 0.000 0.331 52 F C 0.933 176.935 175.800 0.337 0.000 1.090 52 F CA -0.307 57.835 58.000 0.236 0.000 1.065 52 F CB 2.058 41.173 39.000 0.193 0.000 1.184 52 F HN 0.472 nan 8.300 nan 0.000 0.499 53 V N 0.031 120.248 119.914 0.506 0.000 3.078 53 V HA 0.669 4.775 4.120 -0.024 0.000 0.311 53 V C -3.052 172.916 176.094 -0.210 0.000 1.138 53 V CA -3.241 59.143 62.300 0.140 0.000 1.007 53 V CB 1.957 33.798 31.823 0.029 0.000 1.045 53 V HN 0.412 nan 8.190 nan 0.000 0.432 54 P HA 0.282 nan 4.420 nan 0.000 0.267 54 P C 0.750 177.474 177.300 -0.959 0.000 1.209 54 P CA 0.618 62.848 63.100 -1.449 0.000 0.763 54 P CB 1.197 31.639 31.700 -2.097 0.000 0.816 55 A N 4.868 127.099 122.820 -0.983 0.000 1.940 55 A HA -0.211 4.094 4.320 -0.024 0.000 0.219 55 A C 2.070 179.096 177.584 -0.929 0.000 1.176 55 A CA 2.160 53.415 52.037 -1.303 0.000 0.631 55 A CB -1.495 16.486 19.000 -1.698 0.000 0.814 55 A HN 0.536 nan 8.150 nan 0.000 0.446 56 A N -1.810 120.610 122.820 -0.668 0.000 2.121 56 A HA 0.012 4.318 4.320 -0.024 0.000 0.218 56 A C 1.645 179.266 177.584 0.061 0.000 1.154 56 A CA 1.063 52.923 52.037 -0.295 0.000 0.679 56 A CB -0.546 18.336 19.000 -0.197 0.000 0.795 56 A HN 0.569 nan 8.150 nan 0.000 0.458 57 Y N -0.659 119.509 120.300 -0.220 0.000 2.490 57 Y HA 0.275 4.810 4.550 -0.025 0.000 0.281 57 Y C 0.788 176.659 175.900 -0.049 0.000 1.174 57 Y CA -0.543 57.556 58.100 -0.001 0.000 1.295 57 Y CB -0.999 37.450 38.460 -0.018 0.000 1.062 57 Y HN 0.223 nan 8.280 nan 0.000 0.522 58 V N -1.941 117.981 119.914 0.012 0.000 3.040 58 V HA 0.665 4.770 4.120 -0.024 0.000 0.312 58 V C -0.712 175.396 176.094 0.024 0.000 1.115 58 V CA -1.538 60.780 62.300 0.030 0.000 0.998 58 V CB 2.996 34.879 31.823 0.100 0.000 1.042 58 V HN -0.039 nan 8.190 nan 0.000 0.433 59 K N 1.827 122.269 120.400 0.070 0.000 2.471 59 K HA 0.500 4.806 4.320 -0.024 0.000 0.252 59 K C -0.583 176.095 176.600 0.129 0.000 0.938 59 K CA -0.705 55.633 56.287 0.086 0.000 0.796 59 K CB 1.899 34.413 32.500 0.024 0.000 1.161 59 K HN 0.853 nan 8.250 nan 0.000 0.425 60 K N 3.873 124.381 120.400 0.179 0.000 2.451 60 K HA 0.094 4.399 4.320 -0.024 0.000 0.280 60 K C 0.015 176.655 176.600 0.068 0.000 1.020 60 K CA 0.132 56.496 56.287 0.128 0.000 1.008 60 K CB 0.470 33.039 32.500 0.115 0.000 0.917 60 K HN 0.435 nan 8.250 nan 0.000 0.478 61 L N 0.000 121.250 121.223 0.045 0.000 2.949 61 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 61 L CA 0.000 54.856 54.840 0.026 0.000 0.813 61 L CB 0.000 42.071 42.059 0.020 0.000 0.961 61 L HN 0.000 nan 8.230 nan 0.000 0.502