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 2rd1_1_B DATA FIRST_RESID 21 DATA SEQUENCE TTNYVXTTKN GQTIVTQGKP QLDKETGXTS YTDQEGNQRE INSNDVAQLI DATA SEQUENCE KADLEHHH 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.730 174.700 0.050 0.000 1.109 21 T CA 0.000 62.124 62.100 0.041 0.000 1.349 21 T CB 0.000 68.892 68.868 0.040 0.000 0.612 22 T N 5.600 120.198 114.554 0.074 0.000 2.851 22 T HA 0.429 4.779 4.350 -0.000 0.000 0.298 22 T C 0.131 174.914 174.700 0.137 0.000 0.977 22 T CA -0.553 61.605 62.100 0.096 0.000 1.126 22 T CB 0.255 69.219 68.868 0.162 0.000 0.916 22 T HN 0.548 nan 8.240 nan 0.000 0.529 23 N N 1.584 120.331 118.700 0.079 0.000 2.314 23 N HA 0.441 5.181 4.740 -0.000 0.000 0.304 23 N C -1.379 174.160 175.510 0.047 0.000 1.073 23 N CA -0.463 52.649 53.050 0.103 0.000 0.822 23 N CB 1.822 40.331 38.487 0.037 0.000 1.280 23 N HN 0.498 nan 8.380 nan 0.000 0.489 24 Y N -0.135 120.164 120.300 -0.001 0.000 2.536 24 Y HA 0.521 5.071 4.550 -0.000 0.000 0.347 24 Y C 0.364 176.244 175.900 -0.033 0.000 1.000 24 Y CA -0.628 57.464 58.100 -0.014 0.000 1.051 24 Y CB 1.600 40.051 38.460 -0.015 0.000 1.259 24 Y HN 0.107 nan 8.280 nan 0.000 0.468 28 T N 0.188 114.721 114.554 -0.036 0.000 2.849 28 T HA 0.426 4.776 4.350 -0.000 0.000 0.284 28 T C 1.298 175.989 174.700 -0.015 0.000 1.004 28 T CA -0.734 61.351 62.100 -0.026 0.000 1.021 28 T CB 1.609 70.463 68.868 -0.023 0.000 1.013 28 T HN 0.826 nan 8.240 nan 0.000 0.527 29 K N 0.779 121.174 120.400 -0.009 0.000 2.211 29 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 29 K C 1.603 178.201 176.600 -0.004 0.000 1.047 29 K CA 1.527 57.811 56.287 -0.005 0.000 0.935 29 K CB -0.226 32.273 32.500 -0.002 0.000 0.728 29 K HN 0.779 nan 8.250 nan 0.000 0.452 30 N N -0.585 118.112 118.700 -0.003 0.000 2.322 30 N HA -0.004 4.736 4.740 -0.000 0.000 0.194 30 N C 0.694 176.201 175.510 -0.004 0.000 1.126 30 N CA 0.989 54.038 53.050 -0.002 0.000 0.845 30 N CB 0.648 39.135 38.487 0.001 0.000 0.976 30 N HN 0.295 nan 8.380 nan 0.000 0.475 31 G N -0.171 108.625 108.800 -0.007 0.000 2.141 31 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 31 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 31 G C -0.393 174.501 174.900 -0.011 0.000 0.984 31 G CA -0.147 44.948 45.100 -0.009 0.000 0.660 31 G HN 0.488 nan 8.290 nan 0.000 0.525 32 Q N 0.234 120.026 119.800 -0.013 0.000 2.260 32 Q HA 0.583 4.923 4.340 -0.000 0.000 0.242 32 Q C -0.439 175.545 176.000 -0.026 0.000 0.932 32 Q CA 0.114 55.907 55.803 -0.016 0.000 0.891 32 Q CB 1.221 29.951 28.738 -0.013 0.000 1.222 32 Q HN 0.176 nan 8.270 nan 0.000 0.453 33 T N 2.508 117.047 114.554 -0.025 0.000 2.791 33 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 33 T C -0.497 174.182 174.700 -0.036 0.000 0.999 33 T CA -0.399 61.682 62.100 -0.031 0.000 0.952 33 T CB 0.282 69.137 68.868 -0.022 0.000 0.938 33 T HN 0.330 nan 8.240 nan 0.000 0.444 34 I N 3.112 123.645 120.570 -0.062 0.000 2.447 34 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 34 I C -0.269 175.807 176.117 -0.068 0.000 1.023 34 I CA -1.108 60.147 61.300 -0.074 0.000 1.083 34 I CB 2.057 39.966 38.000 -0.153 0.000 1.245 34 I HN 0.269 nan 8.210 nan 0.000 0.434 35 V N 4.849 124.752 119.914 -0.018 0.000 2.530 35 V HA 0.363 4.483 4.120 -0.000 0.000 0.282 35 V C 0.543 176.660 176.094 0.038 0.000 1.048 35 V CA -0.149 62.159 62.300 0.012 0.000 0.997 35 V CB 1.271 33.108 31.823 0.024 0.000 0.987 35 V HN 0.869 nan 8.190 nan 0.000 0.477 36 T N 2.493 117.086 114.554 0.064 0.000 2.908 36 T HA 0.527 4.877 4.350 -0.000 0.000 0.290 36 T C -0.634 174.150 174.700 0.139 0.000 1.034 36 T CA -0.869 61.302 62.100 0.119 0.000 1.010 36 T CB 1.777 70.695 68.868 0.084 0.000 1.068 36 T HN 0.584 nan 8.240 nan 0.000 0.481 37 Q N 1.588 121.468 119.800 0.134 0.000 2.390 37 Q HA 0.541 4.881 4.340 -0.000 0.000 0.249 37 Q C 0.600 176.661 176.000 0.100 0.000 0.996 37 Q CA -0.157 55.712 55.803 0.110 0.000 0.899 37 Q CB 0.927 29.713 28.738 0.080 0.000 1.216 37 Q HN 1.313 nan 8.270 nan 0.000 0.465 38 G N 2.175 111.056 108.800 0.135 0.000 2.712 38 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.683 38 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.683 38 G C -1.057 173.772 174.900 -0.119 0.000 1.320 38 G CA -0.939 44.203 45.100 0.070 0.000 0.847 38 G HN 0.523 nan 8.290 nan 0.000 0.553 39 K N 0.969 121.129 120.400 -0.401 0.000 2.276 39 K HA 0.491 4.811 4.320 -0.000 0.000 0.285 39 K C -1.997 174.387 176.600 -0.360 0.000 1.062 39 K CA -1.439 54.339 56.287 -0.849 0.000 0.918 39 K CB 0.541 32.448 32.500 -0.988 0.000 1.055 39 K HN 0.266 nan 8.250 nan 0.000 0.477 40 P HA -0.071 nan 4.420 nan 0.000 0.265 40 P C -1.206 176.050 177.300 -0.073 0.000 1.187 40 P CA 0.289 63.348 63.100 -0.069 0.000 0.766 40 P CB 0.491 32.170 31.700 -0.035 0.000 0.820 41 Q N 1.656 121.444 119.800 -0.021 0.000 2.290 41 Q HA 0.388 4.728 4.340 -0.000 0.000 0.259 41 Q C -0.628 175.368 176.000 -0.006 0.000 0.941 41 Q CA -0.880 54.908 55.803 -0.025 0.000 0.912 41 Q CB 1.383 30.108 28.738 -0.022 0.000 1.244 41 Q HN 0.360 nan 8.270 nan 0.000 0.441 42 L N 2.688 123.905 121.223 -0.011 0.000 2.349 42 L HA 0.330 4.669 4.340 -0.000 0.000 0.275 42 L C -0.681 176.188 176.870 -0.002 0.000 1.115 42 L CA 0.481 55.319 54.840 -0.003 0.000 0.820 42 L CB 1.227 43.283 42.059 -0.005 0.000 1.135 42 L HN 0.707 nan 8.230 nan 0.000 0.445 43 D N 4.375 124.776 120.400 0.002 0.000 2.440 43 D HA 0.134 4.774 4.640 -0.000 0.000 0.252 43 D C 0.692 176.993 176.300 0.001 0.000 1.180 43 D CA -0.404 53.596 54.000 0.000 0.000 0.894 43 D CB 1.180 41.980 40.800 -0.000 0.000 1.111 43 D HN 0.426 nan 8.370 nan 0.000 0.544 44 K N 2.116 122.516 120.400 0.000 0.000 2.020 44 K HA -0.188 4.131 4.320 -0.000 0.000 0.212 44 K C 1.206 177.807 176.600 0.001 0.000 1.050 44 K CA 1.211 57.499 56.287 0.001 0.000 0.929 44 K CB -0.061 32.439 32.500 0.000 0.000 0.714 44 K HN 0.641 nan 8.250 nan 0.000 0.443 45 E N 0.690 120.890 120.200 0.000 0.000 2.321 45 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 45 E C 0.516 177.116 176.600 0.000 0.000 1.125 45 E CA 0.665 57.065 56.400 -0.000 0.000 1.005 45 E CB -0.126 29.574 29.700 -0.001 0.000 1.140 45 E HN 0.290 nan 8.360 nan 0.000 0.457 46 T N -4.836 109.719 114.554 0.001 0.000 3.147 46 T HA 0.348 4.698 4.350 -0.000 0.000 0.275 46 T C 0.989 175.692 174.700 0.004 0.000 0.879 46 T CA 0.086 62.187 62.100 0.001 0.000 0.863 46 T CB 0.352 69.220 68.868 0.000 0.000 1.236 46 T HN 0.470 nan 8.240 nan 0.000 0.582 50 S N 2.886 118.628 115.700 0.071 0.000 2.565 50 S HA 0.952 5.422 4.470 -0.000 0.000 0.290 50 S C -0.719 173.949 174.600 0.113 0.000 1.150 50 S CA -0.718 57.504 58.200 0.037 0.000 1.058 50 S CB 1.180 64.364 63.200 -0.026 0.000 1.032 50 S HN 0.938 nan 8.310 nan 0.000 0.510 51 Y N -1.764 118.521 120.300 -0.026 0.000 2.689 51 Y HA 0.736 5.285 4.550 -0.000 0.000 0.333 51 Y C -1.142 174.748 175.900 -0.016 0.000 1.208 51 Y CA -1.158 56.925 58.100 -0.029 0.000 1.055 51 Y CB 0.761 39.206 38.460 -0.025 0.000 1.304 51 Y HN 0.560 nan 8.280 nan 0.000 0.455 52 T N 2.739 117.362 114.554 0.114 0.000 2.779 52 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 52 T C -0.720 174.100 174.700 0.200 0.000 0.987 52 T CA -0.613 61.510 62.100 0.038 0.000 0.966 52 T CB 0.817 69.707 68.868 0.037 0.000 0.933 52 T HN 0.760 nan 8.240 nan 0.000 0.442 53 D N 2.054 122.538 120.400 0.139 0.000 2.398 53 D HA 0.068 4.708 4.640 -0.000 0.000 0.264 53 D C 1.179 177.547 176.300 0.114 0.000 1.263 53 D CA -0.452 53.670 54.000 0.204 0.000 1.037 53 D CB 0.566 41.472 40.800 0.176 0.000 1.101 53 D HN 0.141 nan 8.370 nan 0.000 0.551 54 Q N -0.988 118.868 119.800 0.093 0.000 2.436 54 Q HA -0.046 4.294 4.340 -0.000 0.000 0.209 54 Q C 0.973 177.000 176.000 0.044 0.000 0.965 54 Q CA 0.795 56.636 55.803 0.062 0.000 0.910 54 Q CB 0.080 28.849 28.738 0.052 0.000 0.980 54 Q HN 0.543 nan 8.270 nan 0.000 0.491 55 E N -1.080 119.144 120.200 0.040 0.000 2.400 55 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 55 E C 1.074 177.685 176.600 0.019 0.000 1.012 55 E CA 0.707 57.122 56.400 0.025 0.000 0.875 55 E CB 0.676 30.387 29.700 0.020 0.000 0.859 55 E HN 0.398 nan 8.360 nan 0.000 0.498 56 G N 1.627 110.441 108.800 0.022 0.000 2.179 56 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 56 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 56 G C 0.142 175.038 174.900 -0.007 0.000 0.990 56 G CA -0.269 44.838 45.100 0.012 0.000 0.646 56 G HN 0.122 nan 8.290 nan 0.000 0.517 57 N N 0.983 119.675 118.700 -0.014 0.000 2.525 57 N HA 0.325 5.065 4.740 -0.000 0.000 0.271 57 N C 0.081 175.536 175.510 -0.092 0.000 1.194 57 N CA 0.124 53.148 53.050 -0.043 0.000 0.964 57 N CB 0.596 39.059 38.487 -0.040 0.000 1.126 57 N HN 0.224 nan 8.380 nan 0.000 0.452 58 Q N 1.942 121.673 119.800 -0.115 0.000 2.256 58 Q HA 0.380 4.720 4.340 -0.000 0.000 0.254 58 Q C -0.020 175.817 176.000 -0.271 0.000 0.916 58 Q CA 0.097 55.793 55.803 -0.177 0.000 0.932 58 Q CB 1.605 30.272 28.738 -0.119 0.000 1.207 58 Q HN 0.402 nan 8.270 nan 0.000 0.426 59 R N 0.687 120.884 120.500 -0.505 0.000 2.836 59 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 59 R C -0.734 175.249 176.300 -0.528 0.000 1.010 59 R CA -0.737 55.013 56.100 -0.584 0.000 0.930 59 R CB 2.320 32.125 30.300 -0.825 0.000 1.218 59 R HN 0.578 nan 8.270 nan 0.000 0.473 60 E N 2.332 122.388 120.200 -0.240 0.000 2.272 60 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 60 E C -1.558 175.079 176.600 0.062 0.000 0.877 60 E CA -0.652 55.712 56.400 -0.061 0.000 0.755 60 E CB 2.314 31.984 29.700 -0.050 0.000 1.192 60 E HN 0.518 nan 8.360 nan 0.000 0.422 61 I N 2.936 123.582 120.570 0.127 0.000 2.802 61 I HA 0.335 4.505 4.170 -0.000 0.000 0.298 61 I C -0.915 175.246 176.117 0.072 0.000 1.176 61 I CA -0.911 60.463 61.300 0.123 0.000 1.025 61 I CB 2.059 40.171 38.000 0.187 0.000 1.243 61 I HN 0.563 nan 8.210 nan 0.000 0.424 62 N N 3.530 122.260 118.700 0.049 0.000 2.411 62 N HA 0.006 4.746 4.740 -0.000 0.000 0.261 62 N C 0.737 176.264 175.510 0.029 0.000 1.248 62 N CA 0.334 53.402 53.050 0.031 0.000 0.885 62 N CB 1.215 39.716 38.487 0.023 0.000 1.062 62 N HN 0.571 nan 8.380 nan 0.000 0.471 63 S N 2.683 118.397 115.700 0.023 0.000 2.442 63 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 63 S C 1.241 175.848 174.600 0.011 0.000 1.007 63 S CA 0.822 59.033 58.200 0.017 0.000 0.965 63 S CB -0.008 63.200 63.200 0.013 0.000 0.773 63 S HN 0.594 nan 8.310 nan 0.000 0.504 64 N N 1.878 120.585 118.700 0.011 0.000 2.309 64 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 64 N C 0.794 176.307 175.510 0.006 0.000 1.018 64 N CA 0.939 53.993 53.050 0.008 0.000 0.876 64 N CB -0.144 38.347 38.487 0.008 0.000 0.972 64 N HN 0.318 nan 8.380 nan 0.000 0.434 65 D N -0.001 120.404 120.400 0.009 0.000 2.340 65 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 65 D C -0.325 175.974 176.300 -0.002 0.000 1.039 65 D CA 0.252 54.255 54.000 0.006 0.000 0.866 65 D CB 0.441 41.247 40.800 0.011 0.000 0.913 65 D HN 0.028 nan 8.370 nan 0.000 0.523 66 V N 1.663 121.575 119.914 -0.003 0.000 2.368 66 V HA 0.261 4.380 4.120 -0.000 0.000 0.266 66 V C 1.203 177.292 176.094 -0.009 0.000 1.045 66 V CA -0.278 62.014 62.300 -0.013 0.000 0.899 66 V CB 1.127 32.941 31.823 -0.014 0.000 1.006 66 V HN 0.030 nan 8.190 nan 0.000 0.470 67 A N 4.448 127.261 122.820 -0.012 0.000 1.903 67 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 67 A C 0.865 178.447 177.584 -0.004 0.000 1.185 67 A CA 0.771 52.804 52.037 -0.007 0.000 0.628 67 A CB 0.185 19.180 19.000 -0.009 0.000 0.830 67 A HN 0.726 nan 8.150 nan 0.000 0.446 68 Q N -1.382 118.414 119.800 -0.007 0.000 2.377 68 Q HA 0.601 4.941 4.340 -0.000 0.000 0.279 68 Q C -1.966 174.040 176.000 0.009 0.000 1.049 68 Q CA -0.381 55.424 55.803 0.003 0.000 0.825 68 Q CB 2.276 31.015 28.738 0.001 0.000 1.401 68 Q HN 0.309 nan 8.270 nan 0.000 0.404 69 L N 3.708 124.953 121.223 0.037 0.000 2.388 69 L HA 0.574 4.913 4.340 -0.000 0.000 0.267 69 L C -1.149 175.803 176.870 0.137 0.000 0.995 69 L CA -0.331 54.562 54.840 0.087 0.000 0.864 69 L CB 1.107 43.215 42.059 0.082 0.000 1.216 69 L HN 0.496 nan 8.230 nan 0.000 0.430 70 I N 3.207 123.839 120.570 0.103 0.000 2.433 70 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 70 I C 0.024 176.048 176.117 -0.156 0.000 1.001 70 I CA -0.793 60.514 61.300 0.012 0.000 1.119 70 I CB 2.269 40.254 38.000 -0.025 0.000 1.289 70 I HN 0.455 nan 8.210 nan 0.000 0.438 71 K N 4.806 124.984 120.400 -0.370 0.000 2.368 71 K HA 0.518 4.838 4.320 -0.000 0.000 0.282 71 K C -0.270 176.098 176.600 -0.386 0.000 1.035 71 K CA -0.283 55.520 56.287 -0.807 0.000 0.973 71 K CB 0.919 33.010 32.500 -0.682 0.000 0.957 71 K HN 0.764 nan 8.250 nan 0.000 0.474 72 A N 4.393 127.007 122.820 -0.343 0.000 2.327 72 A HA 0.219 4.539 4.320 -0.000 0.000 0.283 72 A C -0.645 176.867 177.584 -0.119 0.000 1.127 72 A CA -0.649 51.288 52.037 -0.167 0.000 0.810 72 A CB 0.449 19.384 19.000 -0.109 0.000 1.066 72 A HN 0.819 nan 8.150 nan 0.000 0.492 73 D N 1.051 121.410 120.400 -0.068 0.000 2.253 73 D HA 0.224 4.864 4.640 -0.000 0.000 0.249 73 D C 1.059 177.354 176.300 -0.008 0.000 1.049 73 D CA -0.394 53.593 54.000 -0.020 0.000 0.929 73 D CB 1.682 42.489 40.800 0.012 0.000 1.176 73 D HN 0.360 nan 8.370 nan 0.000 0.437 74 L N 0.953 122.184 121.223 0.013 0.000 2.156 74 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 74 L C 0.679 177.570 176.870 0.034 0.000 1.095 74 L CA 1.602 56.452 54.840 0.017 0.000 0.770 74 L CB -0.034 42.036 42.059 0.018 0.000 0.914 74 L HN 0.608 nan 8.230 nan 0.000 0.439 75 E N -2.370 117.860 120.200 0.050 0.000 2.447 75 E HA 0.213 4.563 4.350 -0.000 0.000 0.279 75 E C -1.162 175.467 176.600 0.049 0.000 1.053 75 E CA -0.882 55.567 56.400 0.083 0.000 0.840 75 E CB 0.367 30.101 29.700 0.056 0.000 1.409 75 E HN 0.186 nan 8.360 nan 0.000 0.461 76 H N 0.545 119.563 119.070 -0.086 0.000 2.683 76 H HA 0.385 4.941 4.556 0.000 0.000 0.339 76 H C -0.953 174.303 175.328 -0.120 0.000 1.081 76 H CA -0.200 55.734 56.048 -0.190 0.000 1.432 76 H CB 0.342 30.030 29.762 -0.123 0.000 1.462 76 H HN 0.681 nan 8.280 nan 0.000 0.557 77 H N 1.137 120.150 119.070 -0.096 0.000 2.727 77 H HA 0.666 5.222 4.556 0.000 0.000 0.330 77 H C -0.783 174.539 175.328 -0.010 0.000 0.986 77 H CA -0.765 55.214 56.048 -0.115 0.000 1.251 77 H CB 1.116 30.817 29.762 -0.102 0.000 1.493 77 H HN 0.924 nan 8.280 nan 0.000 0.515 78 H N 0.000 119.104 119.070 0.056 0.000 2.539 78 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 78 H CA 0.000 56.082 56.048 0.056 0.000 1.023 78 H CB 0.000 29.798 29.762 0.060 0.000 1.292 78 H HN 0.000 nan 8.280 nan 0.000 0.496