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 2en6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPYGCNECGK TFSQKSILSA HQRTHTGEKP 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 1.579 117.276 115.700 -0.005 0.000 2.356 2 S HA -0.150 4.316 4.470 -0.006 0.000 0.223 2 S C 0.107 174.703 174.600 -0.007 0.000 1.032 2 S CA 0.777 58.973 58.200 -0.006 0.000 1.005 2 S CB 0.257 63.453 63.200 -0.007 0.000 0.867 2 S HN -0.068 8.239 8.310 -0.005 0.000 0.449 3 S N 1.529 117.225 115.700 -0.006 0.000 3.486 3 S HA -0.246 4.220 4.470 -0.006 0.000 0.371 3 S C -1.361 173.234 174.600 -0.008 0.000 1.001 3 S CA 0.071 58.267 58.200 -0.007 0.000 1.164 3 S CB -0.871 62.325 63.200 -0.006 0.000 0.911 3 S HN 0.108 8.415 8.310 -0.006 0.000 0.472 4 G N -1.106 107.688 108.800 -0.010 0.000 2.404 4 G HA2 -0.196 3.756 3.960 -0.013 0.000 0.230 4 G HA3 -0.196 3.756 3.960 -0.013 0.000 0.230 4 G C -1.902 172.990 174.900 -0.014 0.000 1.516 4 G CA -0.724 44.369 45.100 -0.012 0.000 1.026 4 G HN -0.576 7.698 8.290 -0.009 0.011 0.660 5 S N 3.520 119.211 115.700 -0.016 0.000 2.681 5 S HA 0.116 4.577 4.470 -0.014 0.000 0.313 5 S C -0.269 174.318 174.600 -0.021 0.000 1.137 5 S CA -0.408 57.782 58.200 -0.017 0.000 1.045 5 S CB -0.079 63.111 63.200 -0.016 0.000 1.208 5 S HN -0.031 8.269 8.310 -0.016 0.000 0.523 6 S N 6.351 122.039 115.700 -0.020 0.000 2.707 6 S HA 0.168 4.620 4.470 -0.030 0.000 0.312 6 S C 0.325 174.913 174.600 -0.019 0.000 1.116 6 S CA -0.044 58.142 58.200 -0.024 0.000 1.078 6 S CB 1.807 64.992 63.200 -0.024 0.000 0.997 6 S HN -0.145 8.155 8.310 -0.016 0.000 0.477 7 G N 4.392 113.180 108.800 -0.020 0.000 2.679 7 G HA2 -0.027 3.925 3.960 -0.013 0.000 0.158 7 G HA3 -0.027 3.924 3.960 -0.015 0.000 0.158 7 G C 0.198 175.091 174.900 -0.012 0.000 1.702 7 G CA 0.093 45.184 45.100 -0.015 0.000 1.041 7 G HN 0.394 8.669 8.290 -0.025 0.000 0.507 8 S N 1.120 116.814 115.700 -0.009 0.000 2.404 8 S HA -0.088 4.379 4.470 -0.005 0.000 0.223 8 S C 1.030 175.628 174.600 -0.003 0.000 1.040 8 S CA 0.636 58.833 58.200 -0.005 0.000 0.957 8 S CB 0.657 63.856 63.200 -0.002 0.000 0.826 8 S HN -0.012 8.292 8.310 -0.009 0.000 0.491 9 G N 1.785 110.582 108.800 -0.005 0.000 2.327 9 G HA2 -0.157 3.794 3.960 -0.015 0.000 0.159 9 G HA3 -0.157 3.803 3.960 0.000 0.000 0.159 9 G C -0.201 174.711 174.900 0.019 0.000 1.056 9 G CA 0.343 45.443 45.100 -0.001 0.000 0.751 9 G HN 0.262 8.548 8.290 -0.007 0.000 0.488 10 E N -2.097 118.116 120.200 0.021 0.000 2.175 10 E HA -0.039 4.337 4.350 0.043 0.000 0.195 10 E C -0.446 176.194 176.600 0.067 0.000 0.934 10 E CA 0.120 56.542 56.400 0.037 0.000 0.870 10 E CB 0.823 30.534 29.700 0.020 0.000 0.838 10 E HN 0.000 8.366 8.360 0.010 0.000 0.474 11 K N -1.027 119.407 120.400 0.056 0.000 2.954 11 K HA 0.426 4.998 4.320 0.180 -0.144 0.171 11 K C -1.712 174.927 176.600 0.064 0.000 1.079 11 K CA -2.389 53.958 56.287 0.099 0.000 0.908 11 K CB 0.398 32.929 32.500 0.052 0.000 1.142 11 K HN -0.141 8.126 8.250 0.027 0.000 0.613 12 P HA -0.095 4.242 4.420 -0.138 0.000 0.239 12 P C -0.678 176.419 177.300 -0.338 0.000 1.184 12 P CA 0.859 63.830 63.100 -0.216 0.000 0.760 12 P CB 0.345 31.826 31.700 -0.365 0.000 0.884 13 Y N -0.844 119.496 120.300 0.067 0.000 2.487 13 Y HA 0.116 4.704 4.550 0.064 0.000 0.337 13 Y C -0.589 175.389 175.900 0.130 0.000 1.076 13 Y CA -0.855 57.301 58.100 0.092 0.000 1.115 13 Y CB 2.174 40.700 38.460 0.110 0.000 1.235 13 Y HN -0.802 7.545 8.280 0.262 0.090 0.468 14 G N -0.900 108.070 108.800 0.284 0.000 2.753 14 G HA2 0.078 4.335 3.960 0.272 0.000 0.297 14 G HA3 0.078 4.121 3.960 0.139 0.000 0.297 14 G C -1.752 173.277 174.900 0.215 0.000 1.430 14 G CA 0.165 45.402 45.100 0.227 0.000 1.040 14 G HN -0.178 8.274 8.290 0.271 0.000 0.530 15 C N 6.524 125.977 119.300 0.254 0.000 2.700 15 C HA 0.391 4.949 4.460 0.162 0.000 0.529 15 C C 0.749 175.802 174.990 0.104 0.000 1.093 15 C CA -2.707 56.437 59.018 0.210 0.000 1.320 15 C CB -2.500 25.464 27.740 0.373 0.000 1.478 15 C HN 0.503 8.782 8.230 0.285 0.123 0.598 16 N N 6.446 125.184 118.700 0.064 0.000 2.165 16 N HA -0.393 4.365 4.740 0.029 0.000 0.198 16 N C 0.161 175.661 175.510 -0.016 0.000 0.999 16 N CA 3.220 56.285 53.050 0.024 0.000 0.893 16 N CB -0.231 38.266 38.487 0.016 0.000 1.025 16 N HN -0.055 8.315 8.380 0.076 0.055 0.456 17 E N -2.500 117.661 120.200 -0.066 0.000 2.108 17 E HA -0.271 3.999 4.350 -0.133 0.000 0.203 17 E C 1.008 177.499 176.600 -0.181 0.000 1.022 17 E CA 1.961 58.247 56.400 -0.190 0.000 0.823 17 E CB -0.403 29.044 29.700 -0.421 0.000 0.744 17 E HN 0.081 8.395 8.360 -0.038 0.023 0.456 18 C N -6.021 113.215 119.300 -0.108 0.000 2.628 18 C HA 0.214 4.684 4.460 0.017 0.000 0.393 18 C C 0.966 175.992 174.990 0.060 0.000 1.328 18 C CA -1.349 57.690 59.018 0.035 0.000 2.079 18 C CB 2.363 30.248 27.740 0.242 0.000 2.663 18 C HN 0.206 8.307 8.230 -0.062 0.091 0.557 19 G N 1.537 110.376 108.800 0.064 0.000 2.155 19 G HA2 -0.222 3.759 3.960 0.036 0.000 0.135 19 G HA3 -0.222 3.757 3.960 0.032 0.000 0.135 19 G C -0.794 174.124 174.900 0.030 0.000 1.023 19 G CA -0.160 44.966 45.100 0.043 0.000 0.688 19 G HN 0.344 8.578 8.290 0.081 0.104 0.499 20 K N -0.774 119.654 120.400 0.046 0.000 2.210 20 K HA 0.453 4.713 4.320 -0.100 0.000 0.236 20 K C -1.440 175.109 176.600 -0.085 0.000 1.016 20 K CA -1.466 54.775 56.287 -0.075 0.000 0.913 20 K CB 1.977 34.370 32.500 -0.178 0.000 1.141 20 K HN -0.448 7.869 8.250 0.112 0.000 0.462 21 T N -3.700 110.665 114.554 -0.315 0.000 2.906 21 T HA 0.435 4.953 4.350 0.083 -0.118 0.295 21 T C -1.322 173.071 174.700 -0.512 0.000 1.061 21 T CA -1.402 60.591 62.100 -0.178 0.000 1.000 21 T CB 2.593 71.410 68.868 -0.086 0.000 1.103 21 T HN -0.085 7.873 8.240 -0.471 0.000 0.486 22 F N 0.195 120.167 119.950 0.036 0.000 2.599 22 F HA 0.223 4.744 4.527 -0.010 0.000 0.311 22 F C 0.260 176.125 175.800 0.107 0.000 1.076 22 F CA -1.352 56.661 58.000 0.022 0.000 0.937 22 F CB 3.152 42.128 39.000 -0.040 0.000 1.282 22 F HN -0.234 8.273 8.300 0.346 0.000 0.460 23 S N -0.198 115.642 115.700 0.234 0.000 2.387 23 S HA -0.143 4.698 4.470 0.210 -0.245 0.226 23 S C 0.034 174.782 174.600 0.246 0.000 1.026 23 S CA 2.756 61.077 58.200 0.202 0.000 0.972 23 S CB 0.646 63.913 63.200 0.111 0.000 0.814 23 S HN 0.173 8.604 8.310 0.202 0.000 0.477 24 Q N -3.876 115.924 119.800 -0.000 0.000 2.421 24 Q HA 0.375 4.403 4.340 -0.521 0.000 0.280 24 Q C -0.558 174.919 176.000 -0.872 0.000 1.085 24 Q CA -1.115 54.428 55.803 -0.432 0.000 0.807 24 Q CB 2.207 30.842 28.738 -0.172 0.000 1.405 24 Q HN -0.738 7.558 8.270 0.044 0.000 0.419 25 K N 0.840 120.362 120.400 -1.463 0.000 2.002 25 K HA -0.359 3.470 4.320 -0.818 0.000 0.209 25 K C 1.966 178.310 176.600 -0.426 0.000 1.048 25 K CA 3.475 59.240 56.287 -0.869 0.000 0.930 25 K CB -0.488 31.700 32.500 -0.521 0.000 0.714 25 K HN 0.634 7.836 8.250 -1.746 0.000 0.438 26 S N -0.260 115.258 115.700 -0.304 0.000 2.409 26 S HA -0.289 4.092 4.470 -0.147 0.000 0.237 26 S C 1.937 176.429 174.600 -0.180 0.000 1.060 26 S CA 2.994 61.086 58.200 -0.181 0.000 1.052 26 S CB -0.387 62.740 63.200 -0.122 0.000 0.871 26 S HN 0.220 8.340 8.310 -0.317 0.000 0.465 27 I N -0.855 119.586 120.570 -0.215 0.000 2.400 27 I HA -0.248 3.855 4.170 -0.112 0.000 0.248 27 I C 1.470 177.330 176.117 -0.429 0.000 1.109 27 I CA 2.831 64.021 61.300 -0.183 0.000 1.425 27 I CB -0.014 37.971 38.000 -0.026 0.000 1.094 27 I HN -0.836 7.096 8.210 -0.251 0.128 0.425 28 L N 0.461 121.266 121.223 -0.697 0.000 1.994 28 L HA -0.360 2.670 4.340 -2.183 0.000 0.208 28 L C 1.379 177.971 176.870 -0.464 0.000 1.071 28 L CA 3.364 57.555 54.840 -1.082 0.000 0.745 28 L CB -0.513 41.105 42.059 -0.735 0.000 0.892 28 L HN -0.837 6.993 8.230 -0.534 0.079 0.431 29 S N -0.958 114.573 115.700 -0.281 0.000 2.390 29 S HA -0.542 3.867 4.470 -0.101 0.000 0.234 29 S C 1.717 176.253 174.600 -0.107 0.000 1.063 29 S CA 3.810 61.924 58.200 -0.143 0.000 1.108 29 S CB -0.316 62.815 63.200 -0.115 0.000 0.975 29 S HN 0.215 8.231 8.310 -0.306 0.111 0.442 30 A N -0.527 122.222 122.820 -0.118 0.000 1.908 30 A HA -0.327 3.956 4.320 -0.062 0.000 0.218 30 A C 1.556 179.106 177.584 -0.058 0.000 1.181 30 A CA 2.939 54.932 52.037 -0.075 0.000 0.627 30 A CB -1.003 17.960 19.000 -0.062 0.000 0.818 30 A HN -0.405 7.655 8.150 -0.149 0.000 0.445 31 H N -1.626 117.334 119.070 -0.183 0.000 2.456 31 H HA -0.279 4.236 4.556 -0.067 0.000 0.296 31 H C 2.428 177.740 175.328 -0.028 0.000 1.079 31 H CA 3.159 59.138 56.048 -0.115 0.000 1.322 31 H CB -0.026 29.630 29.762 -0.176 0.000 1.388 31 H HN -0.675 7.455 8.280 -0.108 0.084 0.538 32 Q N -2.287 117.539 119.800 0.044 0.000 2.331 32 Q HA -0.165 4.378 4.340 0.338 0.000 0.203 32 Q C 1.718 177.735 176.000 0.029 0.000 0.944 32 Q CA 2.295 58.173 55.803 0.125 0.000 0.892 32 Q CB 0.047 28.844 28.738 0.097 0.000 0.983 32 Q HN 0.000 8.132 8.270 0.008 0.144 0.482 33 R N -1.461 119.018 120.500 -0.035 0.000 2.091 33 R HA -0.297 4.032 4.340 -0.018 0.000 0.238 33 R C 1.403 177.668 176.300 -0.060 0.000 1.136 33 R CA 2.829 58.906 56.100 -0.040 0.000 0.959 33 R CB -0.509 29.762 30.300 -0.048 0.000 0.856 33 R HN -0.671 7.416 8.270 -0.047 0.155 0.437 34 T N -4.175 110.299 114.554 -0.133 0.000 2.904 34 T HA -0.265 4.020 4.350 -0.110 0.000 0.267 34 T C 0.972 175.578 174.700 -0.158 0.000 1.059 34 T CA 2.702 64.701 62.100 -0.169 0.000 1.137 34 T CB -0.118 68.596 68.868 -0.257 0.000 0.879 34 T HN -0.734 7.397 8.240 -0.172 0.007 0.467 35 H N -1.053 117.942 119.070 -0.124 0.000 2.353 35 H HA -0.106 4.402 4.556 -0.080 0.000 0.300 35 H C 0.366 175.668 175.328 -0.044 0.000 1.090 35 H CA 2.285 58.284 56.048 -0.081 0.000 1.327 35 H CB 0.514 30.238 29.762 -0.065 0.000 1.383 35 H HN -0.443 7.620 8.280 -0.150 0.127 0.508 36 T N -4.199 110.406 114.554 0.086 0.000 2.902 36 T HA -0.292 4.086 4.350 0.046 0.000 0.317 36 T C 0.814 175.531 174.700 0.028 0.000 1.064 36 T CA 1.262 63.387 62.100 0.043 0.000 1.130 36 T CB 0.536 69.414 68.868 0.017 0.000 1.073 36 T HN -0.712 7.574 8.240 0.076 0.000 0.524 37 G N 1.098 109.912 108.800 0.022 0.000 2.324 37 G HA2 -0.232 3.736 3.960 0.012 0.000 0.292 37 G HA3 -0.232 3.733 3.960 0.008 0.000 0.292 37 G C -0.649 174.264 174.900 0.021 0.000 1.079 37 G CA -0.169 44.940 45.100 0.015 0.000 1.026 37 G HN 0.130 8.433 8.290 0.022 0.000 0.506 38 E N 0.825 121.043 120.200 0.031 0.000 2.104 38 E HA -0.079 4.298 4.350 0.044 0.000 0.278 38 E C 0.128 176.742 176.600 0.023 0.000 1.127 38 E CA -0.213 56.209 56.400 0.037 0.000 0.897 38 E CB -0.180 29.547 29.700 0.044 0.000 1.043 38 E HN -0.012 8.365 8.360 0.029 0.000 0.410 39 K N 6.165 126.577 120.400 0.019 0.000 2.218 39 K HA 0.245 4.572 4.320 0.011 0.000 0.276 39 K C -2.007 174.602 176.600 0.015 0.000 1.022 39 K CA -2.515 53.780 56.287 0.013 0.000 0.946 39 K CB 0.047 32.553 32.500 0.009 0.000 1.000 39 K HN -0.110 8.152 8.250 0.020 0.000 0.468 40 P HA 0.073 4.501 4.420 0.013 0.000 0.267 40 P C -0.631 176.675 177.300 0.011 0.000 1.328 40 P CA -0.143 62.963 63.100 0.011 0.000 0.990 40 P CB -0.249 31.456 31.700 0.009 0.000 1.168 41 S N 5.990 121.698 115.700 0.013 0.000 2.357 41 S HA -0.192 4.284 4.470 0.010 0.000 0.221 41 S C 0.341 174.947 174.600 0.010 0.000 1.031 41 S CA 2.095 60.302 58.200 0.011 0.000 0.982 41 S CB 0.311 63.520 63.200 0.014 0.000 0.853 41 S HN 0.211 8.530 8.310 0.016 0.000 0.458 42 G N 2.303 111.109 108.800 0.010 0.000 2.474 42 G HA2 0.356 4.320 3.960 0.008 0.000 0.205 42 G HA3 0.356 4.321 3.960 0.009 0.000 0.205 42 G C -2.520 172.385 174.900 0.008 0.000 1.934 42 G CA -0.318 44.787 45.100 0.009 0.000 0.713 42 G HN 0.044 8.342 8.290 0.012 0.000 0.773 43 P HA 0.021 4.445 4.420 0.006 0.000 0.269 43 P C -1.226 176.078 177.300 0.007 0.000 1.263 43 P CA -0.235 62.870 63.100 0.007 0.000 0.813 43 P CB 0.006 31.710 31.700 0.007 0.000 0.868 44 S N 5.233 120.937 115.700 0.006 0.000 2.671 44 S HA -0.151 4.323 4.470 0.007 0.000 0.331 44 S C -0.589 174.014 174.600 0.005 0.000 1.182 44 S CA 0.825 59.029 58.200 0.006 0.000 1.276 44 S CB -0.180 63.023 63.200 0.005 0.000 1.360 44 S HN 0.188 8.501 8.310 0.006 0.000 0.563 45 S N 6.219 121.923 115.700 0.006 0.000 2.552 45 S HA 0.142 4.614 4.470 0.005 0.000 0.272 45 S C -0.688 173.915 174.600 0.006 0.000 1.150 45 S CA -0.635 57.568 58.200 0.005 0.000 0.849 45 S CB 2.021 65.224 63.200 0.005 0.000 1.113 45 S HN -0.217 8.098 8.310 0.007 0.000 0.458 46 G N 0.000 108.803 108.800 0.004 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 46 G CA 0.000 45.102 45.100 0.004 0.000 0.502 46 G HN 0.000 8.292 8.290 0.004 0.000 0.925