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 2c7n_1_E DATA FIRST_RESID 17 DATA SEQUENCE LLCKKGCGYY GNPAWQGFCS KCWREEYHKA RQKQIQEDWE LAERLQREE 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.909 176.870 0.065 0.000 1.165 17 L CA 0.000 54.922 54.840 0.137 0.000 0.813 17 L CB 0.000 42.080 42.059 0.034 0.000 0.961 18 L N 1.485 122.629 121.223 -0.131 0.000 2.506 18 L HA 0.116 4.456 4.340 0.000 0.000 0.281 18 L C 0.466 177.274 176.870 -0.103 0.000 1.228 18 L CA 0.464 55.140 54.840 -0.273 0.000 0.850 18 L CB -0.096 41.810 42.059 -0.254 0.000 1.110 18 L HN 0.743 nan 8.230 nan 0.000 0.496 19 C N 4.139 123.410 119.300 -0.048 0.000 2.465 19 C HA -0.061 4.399 4.460 0.000 0.000 0.402 19 C C 2.088 177.080 174.990 0.004 0.000 1.448 19 C CA -0.464 58.587 59.018 0.055 0.000 1.589 19 C CB -0.673 27.176 27.740 0.182 0.000 2.535 19 C HN 0.877 nan 8.230 nan 0.000 0.600 20 K N 3.004 123.336 120.400 -0.114 0.000 2.113 20 K HA -0.150 4.170 4.320 0.000 0.000 0.208 20 K C 1.885 178.537 176.600 0.087 0.000 1.047 20 K CA 1.542 57.726 56.287 -0.172 0.000 0.928 20 K CB -0.075 32.029 32.500 -0.660 0.000 0.716 20 K HN 0.675 nan 8.250 nan 0.000 0.446 21 K N -0.206 120.381 120.400 0.311 0.000 2.439 21 K HA -0.049 4.271 4.320 0.000 0.000 0.197 21 K C 0.958 177.656 176.600 0.162 0.000 1.041 21 K CA 0.814 57.283 56.287 0.304 0.000 0.970 21 K CB 0.184 32.889 32.500 0.343 0.000 0.773 21 K HN 0.456 nan 8.250 nan 0.000 0.479 22 G N 1.597 110.465 108.800 0.113 0.000 2.176 22 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 22 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 22 G C 0.959 175.895 174.900 0.061 0.000 1.024 22 G CA 0.472 45.606 45.100 0.056 0.000 0.755 22 G HN 0.435 nan 8.290 nan 0.000 0.507 23 C N -1.739 117.627 119.300 0.109 0.000 2.562 23 C HA 0.587 5.047 4.460 0.000 0.000 0.266 23 C C 2.395 177.448 174.990 0.105 0.000 1.382 23 C CA 0.919 60.022 59.018 0.141 0.000 1.742 23 C CB -0.726 27.149 27.740 0.225 0.000 1.812 23 C HN 2.319 nan 8.230 nan 0.000 0.559 24 G N -1.133 107.666 108.800 -0.002 0.000 2.238 24 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 24 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 24 G C -0.162 174.532 174.900 -0.343 0.000 0.996 24 G CA 0.198 45.189 45.100 -0.182 0.000 0.632 24 G HN 0.588 nan 8.290 nan 0.000 0.503 25 Y N -0.298 119.977 120.300 -0.043 0.000 2.340 25 Y HA 0.669 5.219 4.550 0.000 0.000 0.327 25 Y C 0.777 176.626 175.900 -0.085 0.000 1.321 25 Y CA -0.661 57.450 58.100 0.019 0.000 1.433 25 Y CB 0.514 39.045 38.460 0.118 0.000 1.373 25 Y HN 0.131 nan 8.280 nan 0.000 0.538 26 Y N -0.080 120.358 120.300 0.230 0.000 2.310 26 Y HA 0.462 5.012 4.550 0.000 0.000 0.326 26 Y C 0.753 176.752 175.900 0.164 0.000 1.151 26 Y CA -0.630 57.551 58.100 0.136 0.000 1.195 26 Y CB 0.930 39.438 38.460 0.080 0.000 1.210 26 Y HN 0.614 nan 8.280 nan 0.000 0.483 27 G N 1.662 110.598 108.800 0.227 0.000 2.504 27 G HA2 0.189 4.150 3.960 0.000 0.000 0.288 27 G HA3 0.189 4.150 3.960 0.000 0.000 0.288 27 G C -1.000 173.961 174.900 0.102 0.000 1.182 27 G CA -0.628 44.581 45.100 0.181 0.000 0.894 27 G HN 0.545 nan 8.290 nan 0.000 0.521 28 N N 0.751 119.481 118.700 0.050 0.000 2.407 28 N HA 0.336 5.076 4.740 0.000 0.000 0.277 28 N C -1.573 173.794 175.510 -0.237 0.000 0.995 28 N CA -2.225 50.694 53.050 -0.218 0.000 0.903 28 N CB 2.892 40.998 38.487 -0.635 0.000 1.218 28 N HN 0.045 nan 8.380 nan 0.000 0.487 29 P HA -0.133 nan 4.420 nan 0.000 0.217 29 P C 0.793 177.946 177.300 -0.244 0.000 1.148 29 P CA 1.035 64.023 63.100 -0.188 0.000 0.828 29 P CB 0.235 31.841 31.700 -0.155 0.000 0.783 30 A N -1.565 121.006 122.820 -0.414 0.000 2.121 30 A HA -0.091 4.229 4.320 0.000 0.000 0.218 30 A C 1.170 178.487 177.584 -0.445 0.000 1.154 30 A CA 0.674 52.448 52.037 -0.438 0.000 0.679 30 A CB -1.129 17.520 19.000 -0.584 0.000 0.795 30 A HN 0.217 nan 8.150 nan 0.000 0.458 31 W N -0.296 120.690 121.300 -0.522 0.000 2.570 31 W HA 0.405 5.065 4.660 0.000 0.000 0.410 31 W C 0.214 176.456 176.519 -0.462 0.000 0.889 31 W CA -0.713 56.022 57.345 -1.017 0.000 2.386 31 W CB -1.381 27.509 29.460 -0.951 0.000 1.228 31 W HN 0.556 nan 8.180 nan 0.000 0.692 32 Q N -0.053 119.704 119.800 -0.071 0.000 2.480 32 Q HA -0.230 4.110 4.340 0.000 0.000 0.265 32 Q C 1.379 177.327 176.000 -0.088 0.000 1.072 32 Q CA 1.117 56.967 55.803 0.078 0.000 1.018 32 Q CB -1.630 27.341 28.738 0.388 0.000 1.433 32 Q HN 0.559 nan 8.270 nan 0.000 0.513 33 G N -1.386 107.356 108.800 -0.096 0.000 2.143 33 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 33 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 33 G C -0.153 174.617 174.900 -0.217 0.000 0.991 33 G CA 0.264 45.263 45.100 -0.169 0.000 0.689 33 G HN 0.309 nan 8.290 nan 0.000 0.522 34 F N 0.738 120.819 119.950 0.218 0.000 2.377 34 F HA 0.580 5.107 4.527 0.000 0.000 0.328 34 F C 1.818 177.835 175.800 0.362 0.000 1.094 34 F CA -0.723 57.453 58.000 0.294 0.000 1.093 34 F CB 0.497 39.747 39.000 0.416 0.000 1.214 34 F HN 0.449 nan 8.300 nan 0.000 0.518 35 C N 0.433 120.049 119.300 0.528 0.000 2.633 35 C HA 0.314 4.774 4.460 0.000 0.000 0.345 35 C C 1.938 177.188 174.990 0.432 0.000 1.384 35 C CA 0.020 59.318 59.018 0.467 0.000 2.418 35 C CB 0.414 28.364 27.740 0.350 0.000 2.425 35 C HN 1.013 nan 8.230 nan 0.000 0.705 36 S N 0.912 116.794 115.700 0.302 0.000 2.353 36 S HA -0.272 4.198 4.470 0.000 0.000 0.222 36 S C 1.853 176.397 174.600 -0.093 0.000 1.035 36 S CA 1.770 59.898 58.200 -0.119 0.000 1.025 36 S CB -0.662 62.502 63.200 -0.061 0.000 0.902 36 S HN 0.951 nan 8.310 nan 0.000 0.440 37 K N 0.659 121.038 120.400 -0.034 0.000 2.025 37 K HA -0.081 4.239 4.320 0.000 0.000 0.207 37 K C 2.221 178.807 176.600 -0.025 0.000 1.049 37 K CA 1.638 57.890 56.287 -0.058 0.000 0.933 37 K CB -0.668 31.784 32.500 -0.081 0.000 0.714 37 K HN 0.523 nan 8.250 nan 0.000 0.438 38 C N 0.606 119.947 119.300 0.067 0.000 2.422 38 C HA -0.098 4.362 4.460 0.000 0.000 0.279 38 C C 2.372 177.334 174.990 -0.047 0.000 1.305 38 C CA 0.308 59.361 59.018 0.058 0.000 1.757 38 C CB -1.352 26.526 27.740 0.230 0.000 1.962 38 C HN 0.715 nan 8.230 nan 0.000 0.499 39 W N 1.606 122.832 121.300 -0.124 0.000 2.381 39 W HA -0.162 4.498 4.660 0.000 0.000 0.301 39 W C 2.562 178.950 176.519 -0.218 0.000 1.205 39 W CA 1.217 58.441 57.345 -0.201 0.000 1.285 39 W CB -0.468 28.866 29.460 -0.210 0.000 1.133 39 W HN 0.226 nan 8.180 nan 0.000 0.521 40 R N 0.748 121.044 120.500 -0.340 0.000 2.103 40 R HA -0.215 4.126 4.340 0.000 0.000 0.242 40 R C 2.225 178.356 176.300 -0.283 0.000 1.142 40 R CA 2.562 58.447 56.100 -0.359 0.000 0.960 40 R CB -0.489 29.681 30.300 -0.215 0.000 0.858 40 R HN 0.240 nan 8.270 nan 0.000 0.439 41 E N -0.514 119.541 120.200 -0.243 0.000 2.046 41 E HA -0.140 4.210 4.350 0.000 0.000 0.190 41 E C 1.920 178.378 176.600 -0.235 0.000 0.982 41 E CA 0.976 57.259 56.400 -0.196 0.000 0.800 41 E CB 0.024 29.629 29.700 -0.159 0.000 0.756 41 E HN 0.250 nan 8.360 nan 0.000 0.449 42 E N 0.317 120.287 120.200 -0.383 0.000 2.110 42 E HA -0.207 4.143 4.350 0.000 0.000 0.193 42 E C 1.886 178.232 176.600 -0.423 0.000 0.988 42 E CA 0.894 57.031 56.400 -0.440 0.000 0.804 42 E CB -0.370 28.900 29.700 -0.716 0.000 0.745 42 E HN 0.331 nan 8.360 nan 0.000 0.458 43 Y N 1.064 120.903 120.300 -0.769 0.000 2.128 43 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 43 Y C 2.527 178.198 175.900 -0.382 0.000 1.154 43 Y CA 2.323 59.963 58.100 -0.766 0.000 1.149 43 Y CB -0.608 37.234 38.460 -1.030 0.000 0.976 43 Y HN 0.209 nan 8.280 nan 0.000 0.505 44 H N -0.219 118.636 119.070 -0.359 0.000 2.321 44 H HA -0.117 4.439 4.556 0.000 0.000 0.300 44 H C 2.196 177.359 175.328 -0.275 0.000 1.087 44 H CA 2.401 58.272 56.048 -0.296 0.000 1.319 44 H CB -0.033 29.616 29.762 -0.189 0.000 1.379 44 H HN 0.263 nan 8.280 nan 0.000 0.501 45 K N -0.406 119.894 120.400 -0.167 0.000 2.057 45 K HA -0.044 4.276 4.320 0.000 0.000 0.206 45 K C 2.349 178.819 176.600 -0.216 0.000 1.050 45 K CA 0.968 57.160 56.287 -0.158 0.000 0.935 45 K CB -0.050 32.388 32.500 -0.103 0.000 0.715 45 K HN 0.357 nan 8.250 nan 0.000 0.439 46 A N 1.033 123.701 122.820 -0.254 0.000 1.969 46 A HA -0.137 4.183 4.320 0.000 0.000 0.218 46 A C 2.052 179.471 177.584 -0.276 0.000 1.169 46 A CA 1.278 53.182 52.037 -0.221 0.000 0.635 46 A CB -0.298 18.581 19.000 -0.200 0.000 0.810 46 A HN 0.111 nan 8.150 nan 0.000 0.445 47 R N -0.757 119.488 120.500 -0.424 0.000 2.073 47 R HA -0.107 4.233 4.340 0.000 0.000 0.234 47 R C 2.328 178.436 176.300 -0.320 0.000 1.134 47 R CA 1.611 57.454 56.100 -0.429 0.000 0.952 47 R CB -0.284 29.659 30.300 -0.594 0.000 0.850 47 R HN 0.415 nan 8.270 nan 0.000 0.433 48 Q N 0.474 120.064 119.800 -0.352 0.000 2.135 48 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 48 Q C 1.853 177.760 176.000 -0.155 0.000 0.981 48 Q CA 1.546 57.197 55.803 -0.253 0.000 0.856 48 Q CB -0.260 28.333 28.738 -0.242 0.000 0.902 48 Q HN 0.328 nan 8.270 nan 0.000 0.425 49 K N 0.290 120.606 120.400 -0.139 0.000 2.025 49 K HA -0.161 4.159 4.320 0.000 0.000 0.207 49 K C 2.020 178.583 176.600 -0.062 0.000 1.049 49 K CA 1.217 57.454 56.287 -0.083 0.000 0.933 49 K CB 0.009 32.465 32.500 -0.075 0.000 0.714 49 K HN 0.101 nan 8.250 nan 0.000 0.438 50 Q N 0.964 120.713 119.800 -0.085 0.000 2.084 50 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 50 Q C 1.933 177.913 176.000 -0.034 0.000 0.978 50 Q CA 1.337 57.106 55.803 -0.057 0.000 0.844 50 Q CB -0.084 28.605 28.738 -0.081 0.000 0.898 50 Q HN 0.314 nan 8.270 nan 0.000 0.426 51 I N 1.417 121.951 120.570 -0.061 0.000 2.264 51 I HA -0.234 3.937 4.170 0.000 0.000 0.248 51 I C 2.471 178.614 176.117 0.042 0.000 1.111 51 I CA 1.328 62.613 61.300 -0.026 0.000 1.382 51 I CB -1.405 36.552 38.000 -0.071 0.000 1.060 51 I HN 0.302 nan 8.210 nan 0.000 0.418 52 Q N 1.225 121.037 119.800 0.019 0.000 2.083 52 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 52 Q C 2.055 178.152 176.000 0.162 0.000 0.969 52 Q CA 1.554 57.400 55.803 0.072 0.000 0.838 52 Q CB -0.051 28.692 28.738 0.007 0.000 0.900 52 Q HN 0.537 nan 8.270 nan 0.000 0.436 53 E N -0.218 120.035 120.200 0.088 0.000 2.152 53 E HA -0.127 4.223 4.350 0.000 0.000 0.192 53 E C 1.371 178.014 176.600 0.073 0.000 0.983 53 E CA 0.943 57.389 56.400 0.077 0.000 0.818 53 E CB 0.056 29.777 29.700 0.035 0.000 0.758 53 E HN 0.393 nan 8.360 nan 0.000 0.467 54 D N 0.209 120.654 120.400 0.075 0.000 2.117 54 D HA -0.152 4.488 4.640 0.000 0.000 0.198 54 D C 1.391 177.737 176.300 0.077 0.000 0.982 54 D CA 0.639 54.673 54.000 0.057 0.000 0.828 54 D CB -0.335 40.494 40.800 0.048 0.000 0.967 54 D HN 0.235 nan 8.370 nan 0.000 0.464 55 W N 2.129 123.413 121.300 -0.028 0.000 2.332 55 W HA -0.196 4.464 4.660 0.000 0.000 0.321 55 W C 2.146 178.653 176.519 -0.019 0.000 1.219 55 W CA 1.917 59.248 57.345 -0.024 0.000 1.277 55 W CB -0.337 29.107 29.460 -0.028 0.000 1.161 55 W HN -0.040 nan 8.180 nan 0.000 0.476 56 E N 0.039 120.265 120.200 0.042 0.000 2.086 56 E HA -0.326 4.024 4.350 0.000 0.000 0.200 56 E C 2.242 178.717 176.600 -0.209 0.000 1.012 56 E CA 1.832 58.140 56.400 -0.152 0.000 0.812 56 E CB -0.939 28.799 29.700 0.063 0.000 0.743 56 E HN 0.286 nan 8.360 nan 0.000 0.453 57 L N 0.605 121.763 121.223 -0.110 0.000 2.046 57 L HA -0.188 4.152 4.340 0.000 0.000 0.208 57 L C 2.380 179.162 176.870 -0.146 0.000 1.077 57 L CA 1.722 56.502 54.840 -0.100 0.000 0.747 57 L CB -0.677 41.352 42.059 -0.050 0.000 0.896 57 L HN 0.153 nan 8.230 nan 0.000 0.432 58 A N -0.367 122.347 122.820 -0.177 0.000 1.908 58 A HA -0.231 4.089 4.320 0.000 0.000 0.218 58 A C 2.064 179.484 177.584 -0.274 0.000 1.181 58 A CA 1.707 53.626 52.037 -0.196 0.000 0.627 58 A CB -0.494 18.400 19.000 -0.176 0.000 0.818 58 A HN 0.516 nan 8.150 nan 0.000 0.445 59 E N -0.755 119.170 120.200 -0.459 0.000 2.072 59 E HA -0.185 4.165 4.350 0.000 0.000 0.191 59 E C 2.223 178.661 176.600 -0.271 0.000 0.985 59 E CA 1.209 57.333 56.400 -0.461 0.000 0.801 59 E CB -0.269 28.963 29.700 -0.780 0.000 0.750 59 E HN 0.692 nan 8.360 nan 0.000 0.452 60 R N 0.320 120.683 120.500 -0.228 0.000 2.092 60 R HA -0.106 4.234 4.340 0.000 0.000 0.231 60 R C 2.178 178.413 176.300 -0.109 0.000 1.119 60 R CA 0.761 56.776 56.100 -0.142 0.000 0.970 60 R CB -0.063 30.168 30.300 -0.115 0.000 0.864 60 R HN 0.041 nan 8.270 nan 0.000 0.440 61 L N 0.513 121.668 121.223 -0.113 0.000 2.209 61 L HA 0.025 4.365 4.340 0.000 0.000 0.207 61 L C 2.207 179.032 176.870 -0.075 0.000 1.094 61 L CA 1.431 56.222 54.840 -0.081 0.000 0.790 61 L CB -0.389 41.626 42.059 -0.074 0.000 0.932 61 L HN 0.176 nan 8.230 nan 0.000 0.447 62 Q N -0.119 119.624 119.800 -0.095 0.000 1.993 62 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 62 Q C 2.459 178.420 176.000 -0.066 0.000 0.984 62 Q CA 1.812 57.567 55.803 -0.079 0.000 0.837 62 Q CB -0.393 28.288 28.738 -0.095 0.000 0.902 62 Q HN 0.260 nan 8.270 nan 0.000 0.423 63 R N 1.243 121.697 120.500 -0.077 0.000 2.103 63 R HA -0.148 4.192 4.340 0.000 0.000 0.242 63 R C -0.111 176.161 176.300 -0.047 0.000 1.142 63 R CA 1.576 57.640 56.100 -0.060 0.000 0.960 63 R CB -0.464 29.795 30.300 -0.069 0.000 0.858 63 R HN 0.576 nan 8.270 nan 0.000 0.439 64 E N 0.405 120.576 120.200 -0.048 0.000 2.052 64 E HA 0.399 4.749 4.350 0.000 0.000 0.283 64 E C -0.619 175.961 176.600 -0.034 0.000 1.071 64 E CA 0.182 56.560 56.400 -0.037 0.000 0.851 64 E CB 0.697 30.375 29.700 -0.036 0.000 1.066 64 E HN 0.432 nan 8.360 nan 0.000 0.396 65 E N 0.000 120.183 120.200 -0.028 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440