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 2eoy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKE KCFKCNKCEK TFSCSKYLTQ HERIHTRGVK SGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.444 117.143 115.700 -0.002 0.000 2.481 2 S HA 0.194 4.663 4.470 -0.003 0.000 0.243 2 S C -0.540 174.058 174.600 -0.003 0.000 1.152 2 S CA -0.347 57.851 58.200 -0.003 0.000 1.168 2 S CB 0.028 63.226 63.200 -0.003 0.000 0.835 2 S HN -0.012 8.297 8.310 -0.002 0.000 0.474 3 S N 0.557 116.255 115.700 -0.003 0.000 2.593 3 S HA 0.252 4.720 4.470 -0.003 0.000 0.297 3 S C 0.113 174.712 174.600 -0.003 0.000 1.112 3 S CA -0.554 57.645 58.200 -0.003 0.000 1.043 3 S CB 1.451 64.649 63.200 -0.002 0.000 1.054 3 S HN -0.541 7.689 8.310 -0.002 0.078 0.516 4 G N 3.515 112.313 108.800 -0.003 0.000 2.272 4 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.068 4 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.068 4 G C -1.100 173.798 174.900 -0.003 0.000 1.073 4 G CA -0.285 44.813 45.100 -0.003 0.000 1.154 4 G HN 0.291 8.579 8.290 -0.003 0.000 0.429 5 S N 2.739 118.437 115.700 -0.003 0.000 2.998 5 S HA -0.114 4.354 4.470 -0.003 0.000 0.348 5 S C -0.836 173.761 174.600 -0.005 0.000 1.210 5 S CA 1.247 59.445 58.200 -0.004 0.000 1.118 5 S CB 0.300 63.498 63.200 -0.004 0.000 0.832 5 S HN 0.168 8.476 8.310 -0.003 0.000 0.516 6 S N 3.500 119.197 115.700 -0.005 0.000 2.584 6 S HA 0.122 4.588 4.470 -0.007 0.000 0.280 6 S C -1.466 173.130 174.600 -0.006 0.000 1.162 6 S CA -0.100 58.096 58.200 -0.006 0.000 0.951 6 S CB 1.768 64.964 63.200 -0.006 0.000 1.108 6 S HN -0.010 8.298 8.310 -0.004 0.000 0.464 7 G N 2.173 110.969 108.800 -0.008 0.000 2.405 7 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.312 7 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.312 7 G C -1.235 173.658 174.900 -0.011 0.000 1.579 7 G CA -0.037 45.058 45.100 -0.007 0.000 0.933 7 G HN 0.022 8.306 8.290 -0.009 0.000 0.628 8 Q N 3.919 123.712 119.800 -0.013 0.000 2.404 8 Q HA 0.001 4.326 4.340 -0.025 0.000 0.272 8 Q C -0.055 175.935 176.000 -0.016 0.000 0.939 8 Q CA -0.549 55.242 55.803 -0.020 0.000 0.945 8 Q CB -1.194 27.529 28.738 -0.024 0.000 1.195 8 Q HN 0.388 8.653 8.270 -0.010 0.000 0.415 9 K N 0.204 120.598 120.400 -0.010 0.000 1.985 9 K HA -0.259 4.062 4.320 0.002 0.000 0.210 9 K C 0.562 177.159 176.600 -0.005 0.000 1.047 9 K CA 1.307 57.592 56.287 -0.003 0.000 0.932 9 K CB 0.125 32.624 32.500 -0.001 0.000 0.716 9 K HN -0.176 7.947 8.250 -0.010 0.121 0.439 10 E N -0.268 119.925 120.200 -0.012 0.000 2.324 10 E HA -0.087 4.261 4.350 -0.003 0.000 0.271 10 E C -0.918 175.658 176.600 -0.040 0.000 1.028 10 E CA 0.553 56.944 56.400 -0.016 0.000 0.890 10 E CB 0.303 29.993 29.700 -0.016 0.000 1.004 10 E HN 0.105 8.457 8.360 -0.013 0.000 0.431 11 K N 3.257 123.633 120.400 -0.040 0.000 2.422 11 K HA 0.276 4.498 4.320 -0.165 0.000 0.251 11 K C -1.273 175.257 176.600 -0.118 0.000 0.933 11 K CA -0.809 55.403 56.287 -0.126 0.000 0.798 11 K CB 1.790 34.208 32.500 -0.137 0.000 1.238 11 K HN 0.118 8.366 8.250 -0.004 0.000 0.428 12 C N 1.005 120.155 119.300 -0.251 0.000 2.607 12 C HA 0.201 4.707 4.460 0.076 0.000 0.350 12 C C -0.846 174.018 174.990 -0.209 0.000 1.101 12 C CA -0.436 58.521 59.018 -0.103 0.000 1.282 12 C CB 2.376 30.097 27.740 -0.031 0.000 1.825 12 C HN 0.388 8.407 8.230 -0.352 0.000 0.460 13 F N 6.061 126.055 119.950 0.072 0.000 2.335 13 F HA 0.163 4.733 4.527 0.072 0.000 0.365 13 F C -1.502 174.396 175.800 0.162 0.000 1.122 13 F CA -0.958 57.102 58.000 0.100 0.000 1.151 13 F CB -0.224 38.834 39.000 0.097 0.000 1.282 13 F HN 0.920 9.572 8.300 0.587 0.000 0.513 14 K N 5.132 125.665 120.400 0.222 0.000 2.265 14 K HA 0.253 4.880 4.320 0.236 -0.166 0.267 14 K C -0.392 176.325 176.600 0.194 0.000 0.994 14 K CA -1.380 55.021 56.287 0.190 0.000 0.860 14 K CB 1.566 34.116 32.500 0.085 0.000 1.099 14 K HN 0.065 8.391 8.250 0.126 0.000 0.448 15 C N 6.034 125.487 119.300 0.255 0.000 2.883 15 C HA -0.054 4.545 4.460 0.232 0.000 0.347 15 C C 0.925 175.998 174.990 0.140 0.000 1.361 15 C CA 0.807 59.968 59.018 0.238 0.000 2.102 15 C CB 0.730 28.680 27.740 0.349 0.000 2.496 15 C HN 0.189 8.610 8.230 0.319 0.000 0.758 16 N N 1.035 119.799 118.700 0.106 0.000 2.607 16 N HA 0.064 4.828 4.740 0.040 0.000 0.207 16 N C 0.581 176.078 175.510 -0.021 0.000 1.040 16 N CA 1.978 55.050 53.050 0.038 0.000 0.947 16 N CB 0.474 38.979 38.487 0.029 0.000 1.293 16 N HN 0.513 8.976 8.380 0.139 0.000 0.446 17 K N 0.174 120.502 120.400 -0.120 0.000 1.969 17 K HA -0.151 4.073 4.320 -0.159 0.000 0.216 17 K C 1.325 177.840 176.600 -0.142 0.000 1.048 17 K CA 2.317 58.453 56.287 -0.252 0.000 0.948 17 K CB 0.027 32.093 32.500 -0.724 0.000 0.726 17 K HN 0.407 8.587 8.250 -0.116 0.000 0.442 18 C N -4.014 115.235 119.300 -0.086 0.000 2.467 18 C HA 0.066 4.560 4.460 0.056 0.000 0.279 18 C C -0.133 174.902 174.990 0.076 0.000 1.347 18 C CA -0.902 58.169 59.018 0.090 0.000 1.748 18 C CB 1.106 29.030 27.740 0.305 0.000 1.977 18 C HN -0.003 8.124 8.230 -0.170 0.000 0.501 19 E N -1.866 118.388 120.200 0.091 0.000 2.468 19 E HA -0.388 4.153 4.350 0.080 -0.144 0.264 19 E C -1.535 175.086 176.600 0.035 0.000 1.069 19 E CA 0.493 56.931 56.400 0.063 0.000 0.768 19 E CB -2.291 27.426 29.700 0.029 0.000 1.332 19 E HN 0.233 8.667 8.360 0.124 0.000 0.398 20 K N -0.887 119.534 120.400 0.035 0.000 2.211 20 K HA 0.221 4.461 4.320 -0.135 0.000 0.275 20 K C -0.340 176.105 176.600 -0.258 0.000 1.024 20 K CA -1.250 54.944 56.287 -0.157 0.000 0.887 20 K CB 1.715 34.047 32.500 -0.281 0.000 1.084 20 K HN -0.700 7.629 8.250 0.131 0.000 0.463 21 T N 2.120 116.526 114.554 -0.247 0.000 2.901 21 T HA 0.072 4.587 4.350 0.039 -0.141 0.301 21 T C -0.358 174.130 174.700 -0.354 0.000 1.012 21 T CA 0.561 62.576 62.100 -0.142 0.000 1.135 21 T CB 0.476 69.302 68.868 -0.070 0.000 0.936 21 T HN 0.271 8.387 8.240 -0.207 0.000 0.539 22 F N 4.371 124.338 119.950 0.028 0.000 2.661 22 F HA 0.310 4.809 4.527 -0.047 0.000 0.347 22 F C 0.876 176.675 175.800 -0.001 0.000 1.086 22 F CA -1.471 56.521 58.000 -0.014 0.000 1.016 22 F CB 2.718 41.699 39.000 -0.032 0.000 1.368 22 F HN 0.044 8.544 8.300 0.334 0.000 0.505 23 S N -0.005 115.760 115.700 0.107 0.000 2.444 23 S HA 0.060 4.566 4.470 0.060 0.000 0.223 23 S C -0.093 174.465 174.600 -0.070 0.000 1.054 23 S CA 1.771 59.967 58.200 -0.007 0.000 0.947 23 S CB 0.253 63.373 63.200 -0.133 0.000 0.850 23 S HN 0.197 8.571 8.310 0.107 0.000 0.527 24 C N -2.028 117.116 119.300 -0.260 0.000 2.451 24 C HA 0.154 4.397 4.460 -0.362 0.000 0.391 24 C C 0.551 175.073 174.990 -0.780 0.000 1.286 24 C CA -1.829 56.950 59.018 -0.398 0.000 1.935 24 C CB 2.010 29.611 27.740 -0.232 0.000 2.188 24 C HN -0.393 7.651 8.230 -0.309 0.000 0.523 25 S N 0.797 115.949 115.700 -0.914 0.000 2.384 25 S HA -0.040 3.573 4.470 -1.429 0.000 0.217 25 S C 0.973 175.367 174.600 -0.343 0.000 1.041 25 S CA 2.736 60.360 58.200 -0.961 0.000 0.948 25 S CB -0.194 62.620 63.200 -0.644 0.000 0.872 25 S HN 0.280 8.231 8.310 -0.597 0.000 0.512 26 K N 0.586 120.881 120.400 -0.176 0.000 2.144 26 K HA -0.305 3.949 4.320 -0.111 0.000 0.209 26 K C 1.958 178.474 176.600 -0.139 0.000 1.047 26 K CA 2.961 59.181 56.287 -0.110 0.000 0.927 26 K CB -0.796 31.659 32.500 -0.074 0.000 0.716 26 K HN 0.200 8.349 8.250 -0.169 0.000 0.454 27 Y N -2.676 117.464 120.300 -0.267 0.000 2.181 27 Y HA -0.298 4.139 4.550 -0.189 0.000 0.288 27 Y C 2.274 177.864 175.900 -0.517 0.000 1.146 27 Y CA 2.807 60.733 58.100 -0.289 0.000 1.164 27 Y CB -0.640 37.694 38.460 -0.210 0.000 0.982 27 Y HN -0.281 8.093 8.280 0.194 0.023 0.515 28 L N -0.326 120.607 121.223 -0.483 0.000 1.993 28 L HA -0.231 3.363 4.340 -1.243 0.000 0.206 28 L C 1.507 178.244 176.870 -0.222 0.000 1.074 28 L CA 3.202 57.661 54.840 -0.635 0.000 0.746 28 L CB -0.754 41.079 42.059 -0.377 0.000 0.896 28 L HN 0.084 7.996 8.230 -0.354 0.106 0.435 29 T N 1.300 115.778 114.554 -0.126 0.000 2.624 29 T HA -0.530 3.993 4.350 -0.002 -0.174 0.266 29 T C 2.325 176.994 174.700 -0.052 0.000 1.050 29 T CA 4.925 66.995 62.100 -0.049 0.000 1.163 29 T CB -0.579 68.262 68.868 -0.045 0.000 0.861 29 T HN -0.249 7.903 8.240 -0.146 0.000 0.443 30 Q N -0.266 119.477 119.800 -0.095 0.000 2.050 30 Q HA -0.339 3.952 4.340 -0.081 0.000 0.202 30 Q C 2.449 178.399 176.000 -0.082 0.000 0.980 30 Q CA 2.928 58.673 55.803 -0.096 0.000 0.840 30 Q CB 0.106 28.761 28.738 -0.139 0.000 0.898 30 Q HN -0.610 7.588 8.270 -0.128 -0.004 0.424 31 H N 1.296 120.244 119.070 -0.204 0.000 2.289 31 H HA -0.406 4.064 4.556 -0.143 0.000 0.296 31 H C 2.036 177.278 175.328 -0.143 0.000 1.091 31 H CA 3.530 59.470 56.048 -0.180 0.000 1.274 31 H CB -0.002 29.596 29.762 -0.274 0.000 1.364 31 H HN -0.480 7.692 8.280 -0.076 0.062 0.490 32 E N -1.003 119.253 120.200 0.094 0.000 2.233 32 E HA -0.507 4.086 4.350 0.405 0.000 0.210 32 E C 2.747 179.302 176.600 -0.075 0.000 1.046 32 E CA 2.943 59.430 56.400 0.145 0.000 0.844 32 E CB -0.524 29.280 29.700 0.173 0.000 0.741 32 E HN 0.364 8.841 8.360 0.195 0.000 0.465 33 R N -2.014 118.413 120.500 -0.122 0.000 2.112 33 R HA -0.264 4.042 4.340 -0.057 0.000 0.242 33 R C 2.398 178.575 176.300 -0.205 0.000 1.137 33 R CA 2.448 58.476 56.100 -0.121 0.000 0.944 33 R CB -0.693 29.542 30.300 -0.109 0.000 0.857 33 R HN -0.510 7.571 8.270 -0.097 0.131 0.435 34 I N -6.322 114.018 120.570 -0.383 0.000 2.285 34 I HA -0.401 3.606 4.170 -0.271 0.000 0.253 34 I C 0.539 176.434 176.117 -0.371 0.000 1.104 34 I CA 2.977 64.013 61.300 -0.439 0.000 1.372 34 I CB -0.579 37.017 38.000 -0.673 0.000 1.057 34 I HN 0.047 7.914 8.210 -0.422 0.090 0.431 35 H N 2.613 121.614 119.070 -0.114 0.000 2.855 35 H HA 0.250 4.781 4.556 -0.042 0.000 0.238 35 H C -0.915 174.394 175.328 -0.032 0.000 1.847 35 H CA -1.050 54.968 56.048 -0.051 0.000 1.368 35 H CB -2.590 27.160 29.762 -0.021 0.000 1.758 35 H HN -0.173 7.651 8.280 -0.485 0.165 0.546 36 T N -1.541 113.036 114.554 0.037 0.000 2.930 36 T HA 0.150 4.521 4.350 0.036 0.000 0.313 36 T C -0.437 174.273 174.700 0.016 0.000 1.019 36 T CA -1.396 60.717 62.100 0.021 0.000 1.004 36 T CB 1.210 70.073 68.868 -0.008 0.000 0.987 36 T HN -0.479 7.713 8.240 0.002 0.049 0.456 37 R N 7.572 128.086 120.500 0.024 0.000 2.370 37 R HA -0.085 4.265 4.340 0.018 0.000 0.309 37 R C 0.051 176.356 176.300 0.008 0.000 1.059 37 R CA 0.725 56.836 56.100 0.017 0.000 0.981 37 R CB -0.491 29.821 30.300 0.019 0.000 0.972 37 R HN 0.334 8.623 8.270 0.030 0.000 0.437 38 G N 5.637 114.440 108.800 0.005 0.000 2.698 38 G HA2 -0.234 3.727 3.960 0.001 0.000 0.360 38 G HA3 -0.234 3.727 3.960 0.001 0.000 0.360 38 G C -1.748 173.150 174.900 -0.003 0.000 1.005 38 G CA -0.525 44.575 45.100 0.001 0.000 1.293 38 G HN 0.196 8.489 8.290 0.006 0.000 0.590 39 V N 2.003 121.915 119.914 -0.005 0.000 2.378 39 V HA 0.103 4.217 4.120 -0.011 0.000 0.288 39 V C -0.934 175.155 176.094 -0.007 0.000 1.016 39 V CA -0.747 61.548 62.300 -0.009 0.000 0.840 39 V CB 1.860 33.676 31.823 -0.012 0.000 0.994 39 V HN -0.048 8.141 8.190 -0.003 0.000 0.431 40 K N 5.601 125.996 120.400 -0.008 0.000 2.219 40 K HA -0.032 4.285 4.320 -0.005 0.000 0.258 40 K C 0.376 176.972 176.600 -0.007 0.000 1.008 40 K CA 0.346 56.629 56.287 -0.007 0.000 0.928 40 K CB 0.555 33.051 32.500 -0.007 0.000 0.983 40 K HN 0.293 8.537 8.250 -0.009 0.000 0.484 41 S N -1.075 114.622 115.700 -0.006 0.000 3.614 41 S HA -0.310 4.157 4.470 -0.005 0.000 0.360 41 S C -0.181 174.415 174.600 -0.006 0.000 1.023 41 S CA 0.368 58.565 58.200 -0.006 0.000 1.114 41 S CB -0.725 62.471 63.200 -0.007 0.000 0.907 41 S HN 0.752 9.059 8.310 -0.005 0.000 0.470 42 G N 1.762 110.559 108.800 -0.005 0.000 2.548 42 G HA2 0.202 4.158 3.960 -0.007 0.000 0.221 42 G HA3 0.202 4.159 3.960 -0.005 0.000 0.221 42 G C -0.916 173.983 174.900 -0.003 0.000 1.796 42 G CA 0.292 45.389 45.100 -0.005 0.000 0.889 42 G HN 0.229 8.508 8.290 -0.005 0.008 0.599 43 P HA -0.000 4.419 4.420 -0.000 0.000 0.217 43 P C -0.771 176.529 177.300 -0.001 0.000 1.151 43 P CA 0.905 64.005 63.100 -0.001 0.000 0.828 43 P CB 0.240 31.941 31.700 0.001 0.000 0.788 44 S N -4.232 111.468 115.700 -0.001 0.000 2.533 44 S HA 0.070 4.540 4.470 -0.001 0.000 0.271 44 S C 0.111 174.710 174.600 -0.002 0.000 1.143 44 S CA -1.088 57.111 58.200 -0.001 0.000 0.891 44 S CB 2.632 65.832 63.200 -0.000 0.000 1.105 44 S HN -0.974 7.335 8.310 -0.001 0.000 0.468 45 S N 3.033 118.732 115.700 -0.002 0.000 2.389 45 S HA -0.204 4.264 4.470 -0.003 0.000 0.229 45 S C 1.025 175.624 174.600 -0.002 0.000 1.048 45 S CA 1.787 59.986 58.200 -0.002 0.000 1.117 45 S CB -0.248 62.950 63.200 -0.002 0.000 1.020 45 S HN 0.401 8.710 8.310 -0.002 0.000 0.430 46 G N 0.000 108.799 108.800 -0.002 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.289 8.290 -0.001 0.000 0.925