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 2eme_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPYVCDYCGK AFGLSAELVR HQRIHTGEKP 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.502 117.202 115.700 0.001 0.000 2.617 2 S HA 0.318 4.788 4.470 -0.000 0.000 0.269 2 S C -0.848 173.751 174.600 -0.000 0.000 1.292 2 S CA 0.024 58.224 58.200 -0.000 0.000 1.010 2 S CB 0.561 63.761 63.200 -0.000 0.000 0.944 2 S HN 0.013 8.324 8.310 0.001 0.000 0.536 3 S N 1.331 117.030 115.700 -0.001 0.000 2.578 3 S HA -0.002 4.467 4.470 -0.002 0.000 0.272 3 S C -1.064 173.534 174.600 -0.003 0.000 1.145 3 S CA 0.225 58.424 58.200 -0.002 0.000 0.835 3 S CB 1.107 64.306 63.200 -0.002 0.000 1.104 3 S HN -0.161 8.148 8.310 -0.001 0.000 0.458 4 G N 1.323 110.120 108.800 -0.005 0.000 3.071 4 G HA2 0.106 4.062 3.960 -0.007 0.000 0.620 4 G HA3 0.106 4.063 3.960 -0.005 0.000 0.620 4 G C -1.580 173.315 174.900 -0.008 0.000 1.204 4 G CA -0.759 44.337 45.100 -0.006 0.000 1.200 4 G HN 0.354 8.641 8.290 -0.005 0.000 0.530 5 S N 1.998 117.691 115.700 -0.011 0.000 2.740 5 S HA 0.038 4.501 4.470 -0.012 0.000 0.244 5 S C -0.028 174.562 174.600 -0.018 0.000 1.101 5 S CA -0.338 57.853 58.200 -0.014 0.000 1.123 5 S CB 0.534 63.724 63.200 -0.017 0.000 1.012 5 S HN 0.078 8.381 8.310 -0.012 0.000 0.491 6 S N 1.307 116.999 115.700 -0.015 0.000 2.488 6 S HA 0.064 4.523 4.470 -0.019 0.000 0.278 6 S C 0.667 175.258 174.600 -0.015 0.000 1.259 6 S CA 0.419 58.609 58.200 -0.015 0.000 1.061 6 S CB -0.072 63.121 63.200 -0.012 0.000 0.910 6 S HN -0.268 8.035 8.310 -0.012 0.000 0.491 7 G N 4.812 113.601 108.800 -0.019 0.000 3.989 7 G HA2 -0.142 3.810 3.960 -0.013 0.000 0.183 7 G HA3 -0.142 3.809 3.960 -0.015 0.000 0.183 7 G C -0.194 174.693 174.900 -0.020 0.000 0.892 7 G CA 0.310 45.401 45.100 -0.016 0.000 0.914 7 G HN 0.348 8.624 8.290 -0.022 0.000 0.347 8 S N 3.491 119.173 115.700 -0.031 0.000 2.488 8 S HA 0.005 4.456 4.470 -0.031 0.000 0.278 8 S C 0.225 174.801 174.600 -0.040 0.000 1.259 8 S CA 0.742 58.917 58.200 -0.041 0.000 1.061 8 S CB 0.324 63.483 63.200 -0.068 0.000 0.910 8 S HN -0.031 8.259 8.310 -0.033 0.000 0.491 9 G N 2.410 111.192 108.800 -0.030 0.000 2.522 9 G HA2 0.215 4.158 3.960 -0.027 0.000 0.304 9 G HA3 0.215 4.165 3.960 -0.016 0.000 0.304 9 G C -1.819 173.063 174.900 -0.031 0.000 1.210 9 G CA -0.841 44.244 45.100 -0.025 0.000 0.960 9 G HN -0.033 8.244 8.290 -0.023 0.000 0.497 10 E N -1.096 119.088 120.200 -0.026 0.000 2.415 10 E HA -0.135 4.192 4.350 -0.038 0.000 0.260 10 E C -0.684 175.907 176.600 -0.016 0.000 1.016 10 E CA 0.234 56.617 56.400 -0.027 0.000 0.924 10 E CB -0.155 29.531 29.700 -0.024 0.000 0.961 10 E HN -0.073 8.274 8.360 -0.022 0.000 0.459 11 K N 6.407 126.801 120.400 -0.011 0.000 2.156 11 K HA 0.298 4.634 4.320 0.027 0.000 0.250 11 K C -1.073 175.527 176.600 -0.000 0.000 0.955 11 K CA -3.443 52.860 56.287 0.027 0.000 0.855 11 K CB -0.315 32.236 32.500 0.084 0.000 1.101 11 K HN 0.073 8.307 8.250 -0.027 0.000 0.434 12 P HA 0.004 4.319 4.420 -0.174 0.000 0.223 12 P C -0.635 176.467 177.300 -0.331 0.000 1.151 12 P CA 1.209 64.158 63.100 -0.252 0.000 0.787 12 P CB 0.447 31.889 31.700 -0.431 0.000 0.788 13 Y N -0.464 119.891 120.300 0.092 0.000 2.931 13 Y HA 0.110 4.724 4.550 0.107 0.000 0.330 13 Y C -1.711 174.333 175.900 0.239 0.000 1.115 13 Y CA -1.388 56.795 58.100 0.139 0.000 1.283 13 Y CB -1.249 37.292 38.460 0.136 0.000 1.215 13 Y HN -0.623 7.718 8.280 0.165 0.038 0.534 14 V N 2.431 122.502 119.914 0.262 0.000 2.459 14 V HA 0.472 4.918 4.120 0.320 -0.134 0.295 14 V C -0.750 175.510 176.094 0.277 0.000 1.029 14 V CA -2.383 60.064 62.300 0.246 0.000 0.874 14 V CB 2.079 33.954 31.823 0.088 0.000 0.985 14 V HN -0.228 8.056 8.190 0.157 0.000 0.438 15 C N 7.696 127.228 119.300 0.388 0.000 2.657 15 C HA 0.092 4.741 4.460 0.316 0.000 0.404 15 C C -0.388 174.749 174.990 0.245 0.000 1.291 15 C CA -0.196 59.042 59.018 0.367 0.000 2.218 15 C CB 1.457 29.541 27.740 0.573 0.000 2.687 15 C HN 0.744 9.172 8.230 0.491 0.096 0.634 16 D N 4.805 125.327 120.400 0.203 0.000 2.394 16 D HA -0.088 4.615 4.640 0.104 0.000 0.226 16 D C 0.641 177.009 176.300 0.112 0.000 0.990 16 D CA 1.991 56.062 54.000 0.120 0.000 0.902 16 D CB 0.919 41.757 40.800 0.063 0.000 1.038 16 D HN 0.165 8.667 8.370 0.219 0.000 0.499 17 Y N -0.045 120.229 120.300 -0.044 0.000 2.002 17 Y HA -0.380 4.062 4.550 -0.179 0.000 0.268 17 Y C 1.469 177.319 175.900 -0.083 0.000 1.177 17 Y CA 2.514 60.483 58.100 -0.219 0.000 1.111 17 Y CB 0.312 38.281 38.460 -0.818 0.000 0.952 17 Y HN -0.359 8.041 8.280 0.200 0.000 0.491 18 C N -5.545 113.981 119.300 0.378 0.000 2.487 18 C HA 0.187 4.832 4.460 0.308 0.000 0.311 18 C C 0.498 175.617 174.990 0.215 0.000 1.367 18 C CA -0.143 59.080 59.018 0.343 0.000 1.865 18 C CB 2.195 30.206 27.740 0.452 0.000 2.277 18 C HN -0.213 8.281 8.230 0.441 0.000 0.521 19 G N 1.351 110.281 108.800 0.216 0.000 2.245 19 G HA2 -0.275 3.968 3.960 0.115 0.000 0.130 19 G HA3 -0.275 3.736 3.960 0.084 0.000 0.130 19 G C -1.366 173.557 174.900 0.039 0.000 1.040 19 G CA -0.420 44.749 45.100 0.114 0.000 0.713 19 G HN -0.132 8.345 8.290 0.311 0.000 0.488 20 K N -0.236 120.179 120.400 0.025 0.000 2.098 20 K HA 0.180 4.340 4.320 -0.266 0.000 0.261 20 K C -1.724 174.577 176.600 -0.498 0.000 0.987 20 K CA -0.979 55.129 56.287 -0.299 0.000 0.916 20 K CB 2.225 34.424 32.500 -0.501 0.000 1.039 20 K HN -0.595 7.762 8.250 0.179 0.000 0.455 21 A N 1.939 124.328 122.820 -0.718 0.000 2.317 21 A HA 0.089 4.263 4.320 -0.245 0.000 0.327 21 A C -1.317 175.746 177.584 -0.868 0.000 1.178 21 A CA -0.714 51.007 52.037 -0.526 0.000 0.817 21 A CB 1.440 20.290 19.000 -0.250 0.000 1.189 21 A HN 0.194 7.948 8.150 -0.660 0.000 0.489 22 F N 0.678 120.644 119.950 0.028 0.000 2.561 22 F HA 0.191 4.724 4.527 0.010 0.000 0.313 22 F C -0.090 175.785 175.800 0.125 0.000 1.126 22 F CA -0.581 57.445 58.000 0.043 0.000 0.918 22 F CB 3.743 42.757 39.000 0.022 0.000 1.199 22 F HN 0.006 8.303 8.300 0.151 0.094 0.444 23 G N 1.545 110.486 108.800 0.236 0.000 2.394 23 G HA2 -0.295 3.804 3.960 0.232 0.000 0.215 23 G HA3 -0.295 3.750 3.960 0.142 0.000 0.215 23 G C -0.388 174.660 174.900 0.247 0.000 1.165 23 G CA 1.240 46.470 45.100 0.217 0.000 0.784 23 G HN 0.366 8.766 8.290 0.183 0.000 0.535 24 L N 0.218 121.501 121.223 0.100 0.000 2.334 24 L HA 0.307 4.543 4.340 -0.172 0.000 0.276 24 L C 0.572 177.233 176.870 -0.349 0.000 1.014 24 L CA -1.625 53.141 54.840 -0.124 0.000 0.815 24 L CB 2.665 44.683 42.059 -0.069 0.000 1.268 24 L HN -0.788 7.520 8.230 0.130 0.000 0.428 25 S N 7.487 122.703 115.700 -0.807 0.000 2.365 25 S HA -0.430 3.581 4.470 -0.765 0.000 0.225 25 S C 1.569 175.970 174.600 -0.331 0.000 1.039 25 S CA 3.775 61.542 58.200 -0.721 0.000 1.033 25 S CB -0.696 62.099 63.200 -0.675 0.000 0.887 25 S HN 0.563 8.312 8.310 -0.935 0.000 0.447 26 A N 1.439 124.113 122.820 -0.243 0.000 1.927 26 A HA -0.249 3.985 4.320 -0.143 0.000 0.220 26 A C 2.445 179.935 177.584 -0.157 0.000 1.185 26 A CA 3.166 55.109 52.037 -0.156 0.000 0.639 26 A CB -1.230 17.705 19.000 -0.107 0.000 0.820 26 A HN 0.369 8.366 8.150 -0.255 0.000 0.451 27 E N -2.502 117.615 120.200 -0.139 0.000 2.110 27 E HA -0.263 4.045 4.350 -0.070 0.000 0.193 27 E C 2.453 178.773 176.600 -0.467 0.000 0.988 27 E CA 2.574 58.905 56.400 -0.115 0.000 0.804 27 E CB -0.412 29.348 29.700 0.099 0.000 0.745 27 E HN -0.426 7.768 8.360 -0.123 0.092 0.458 28 L N 0.274 121.137 121.223 -0.600 0.000 2.044 28 L HA -0.210 2.709 4.340 -2.367 0.000 0.205 28 L C 1.407 178.000 176.870 -0.462 0.000 1.075 28 L CA 2.930 57.190 54.840 -0.967 0.000 0.747 28 L CB -0.436 41.396 42.059 -0.377 0.000 0.903 28 L HN -0.444 7.458 8.230 -0.343 0.123 0.435 29 V N 0.090 119.849 119.914 -0.258 0.000 2.237 29 V HA -0.593 3.465 4.120 -0.103 0.000 0.245 29 V C 1.780 177.790 176.094 -0.141 0.000 1.046 29 V CA 4.850 67.063 62.300 -0.146 0.000 1.007 29 V CB -0.550 31.207 31.823 -0.110 0.000 0.638 29 V HN 0.313 8.351 8.190 -0.254 0.000 0.445 30 R N -2.227 118.189 120.500 -0.140 0.000 2.139 30 R HA -0.458 3.825 4.340 -0.094 0.000 0.243 30 R C 1.616 177.845 176.300 -0.117 0.000 1.145 30 R CA 3.027 59.062 56.100 -0.107 0.000 0.976 30 R CB -0.622 29.631 30.300 -0.078 0.000 0.866 30 R HN -0.259 7.921 8.270 -0.150 0.000 0.449 31 H N 0.245 119.156 119.070 -0.266 0.000 2.299 31 H HA -0.144 4.321 4.556 -0.153 0.000 0.302 31 H C 2.135 177.321 175.328 -0.238 0.000 1.078 31 H CA 2.831 58.733 56.048 -0.245 0.000 1.323 31 H CB 0.287 29.810 29.762 -0.399 0.000 1.381 31 H HN -0.704 7.346 8.280 -0.185 0.118 0.498 32 Q N -1.666 117.925 119.800 -0.349 0.000 2.290 32 Q HA -0.430 3.778 4.340 -0.220 0.000 0.211 32 Q C 2.666 178.470 176.000 -0.327 0.000 0.991 32 Q CA 3.124 58.778 55.803 -0.250 0.000 0.893 32 Q CB -0.416 28.326 28.738 0.007 0.000 0.913 32 Q HN -0.044 8.148 8.270 -0.130 0.000 0.428 33 R N -1.134 119.194 120.500 -0.286 0.000 2.113 33 R HA -0.337 3.917 4.340 -0.143 0.000 0.244 33 R C 3.056 179.185 176.300 -0.285 0.000 1.142 33 R CA 2.993 58.963 56.100 -0.216 0.000 0.953 33 R CB -0.373 29.829 30.300 -0.164 0.000 0.860 33 R HN -0.684 7.271 8.270 -0.255 0.162 0.438 34 I N -4.855 115.443 120.570 -0.453 0.000 2.399 34 I HA -0.413 3.584 4.170 -0.289 0.000 0.254 34 I C 0.770 176.607 176.117 -0.467 0.000 1.146 34 I CA 2.970 63.991 61.300 -0.464 0.000 1.412 34 I CB -0.373 37.278 38.000 -0.582 0.000 1.076 34 I HN 0.055 7.950 8.210 -0.524 0.001 0.432 35 H N -2.819 116.017 119.070 -0.390 0.000 2.482 35 H HA 0.086 4.295 4.556 -0.578 0.000 0.286 35 H C 0.644 175.843 175.328 -0.215 0.000 1.017 35 H CA 1.161 56.927 56.048 -0.470 0.000 1.322 35 H CB 0.704 30.078 29.762 -0.647 0.000 1.426 35 H HN 0.093 7.780 8.280 -0.715 0.165 0.546 36 T N -0.964 113.556 114.554 -0.057 0.000 2.947 36 T HA 0.147 4.504 4.350 0.011 0.000 0.337 36 T C -0.374 174.298 174.700 -0.046 0.000 1.139 36 T CA -1.056 61.032 62.100 -0.021 0.000 0.992 36 T CB -0.136 68.729 68.868 -0.005 0.000 1.043 36 T HN -0.474 7.564 8.240 -0.121 0.129 0.498 37 G N 4.422 113.201 108.800 -0.035 0.000 2.522 37 G HA2 0.201 4.133 3.960 -0.047 0.000 0.318 37 G HA3 0.201 4.137 3.960 -0.040 0.000 0.318 37 G C -1.295 173.594 174.900 -0.019 0.000 1.192 37 G CA -0.021 45.057 45.100 -0.037 0.000 0.988 37 G HN 0.175 8.454 8.290 -0.019 0.000 0.480 38 E N 2.951 123.139 120.200 -0.019 0.000 2.343 38 E HA 0.031 4.376 4.350 -0.009 0.000 0.278 38 E C -1.096 175.496 176.600 -0.014 0.000 0.910 38 E CA -0.498 55.895 56.400 -0.012 0.000 0.757 38 E CB 3.073 32.770 29.700 -0.006 0.000 1.218 38 E HN -0.162 8.183 8.360 -0.026 0.000 0.435 39 K N 0.060 120.454 120.400 -0.010 0.000 3.257 39 K HA -0.184 4.130 4.320 -0.009 0.000 0.270 39 K C -2.095 174.496 176.600 -0.014 0.000 0.984 39 K CA 0.077 56.358 56.287 -0.011 0.000 0.739 39 K CB -1.106 31.389 32.500 -0.010 0.000 1.351 39 K HN 0.151 8.396 8.250 -0.008 0.000 0.463 40 P HA 0.003 4.410 4.420 -0.021 0.000 0.267 40 P C -0.528 176.763 177.300 -0.015 0.000 1.328 40 P CA -0.151 62.938 63.100 -0.018 0.000 0.990 40 P CB -0.662 31.027 31.700 -0.019 0.000 1.168 41 S N 4.517 120.208 115.700 -0.015 0.000 3.036 41 S HA 0.048 4.512 4.470 -0.011 0.000 0.301 41 S C -0.268 174.324 174.600 -0.013 0.000 1.205 41 S CA -0.295 57.898 58.200 -0.013 0.000 0.999 41 S CB -0.572 62.621 63.200 -0.012 0.000 1.337 41 S HN -0.008 8.292 8.310 -0.017 0.000 0.515 42 G N 3.904 112.697 108.800 -0.012 0.000 2.528 42 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.681 42 G HA3 -0.179 3.774 3.960 -0.012 0.000 0.681 42 G C -3.128 171.764 174.900 -0.013 0.000 1.340 42 G CA -0.834 44.259 45.100 -0.012 0.000 0.855 42 G HN -0.551 7.732 8.290 -0.011 0.000 0.649 43 P HA -0.003 4.410 4.420 -0.011 0.000 0.264 43 P C -1.511 175.781 177.300 -0.013 0.000 1.537 43 P CA -0.076 63.017 63.100 -0.011 0.000 1.189 43 P CB -0.714 30.981 31.700 -0.009 0.000 1.687 44 S N 5.289 120.979 115.700 -0.016 0.000 2.680 44 S HA 0.279 4.740 4.470 -0.017 0.000 0.262 44 S C -1.516 173.069 174.600 -0.025 0.000 1.138 44 S CA 0.463 58.651 58.200 -0.019 0.000 1.072 44 S CB 1.318 64.505 63.200 -0.020 0.000 1.097 44 S HN -0.133 8.167 8.310 -0.017 0.000 0.468 45 S N 3.426 119.111 115.700 -0.024 0.000 2.561 45 S HA 0.240 4.687 4.470 -0.039 0.000 0.292 45 S C -0.566 174.020 174.600 -0.025 0.000 1.107 45 S CA 0.149 58.331 58.200 -0.030 0.000 0.969 45 S CB 1.028 64.211 63.200 -0.029 0.000 1.150 45 S HN -0.153 8.145 8.310 -0.019 0.000 0.451 46 G N 0.000 108.783 108.800 -0.028 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 46 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 46 G HN 0.000 8.267 8.290 -0.038 0.000 0.925