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 2eou_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAAK TTSECQECGK IFRHSSLLIE HQALHAGESG PSSG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.068 115.631 115.700 -0.002 0.000 3.486 2 S HA -0.424 4.044 4.470 -0.003 0.000 0.371 2 S C -0.751 173.845 174.600 -0.006 0.000 1.001 2 S CA 0.490 58.688 58.200 -0.003 0.000 1.164 2 S CB -0.826 62.373 63.200 -0.002 0.000 0.911 2 S HN 0.132 8.442 8.310 -0.001 0.000 0.472 3 S N -0.365 115.330 115.700 -0.008 0.000 2.537 3 S HA -0.034 4.431 4.470 -0.008 0.000 0.275 3 S C 0.960 175.552 174.600 -0.014 0.000 1.272 3 S CA -0.178 58.016 58.200 -0.010 0.000 1.050 3 S CB 0.473 63.666 63.200 -0.011 0.000 0.961 3 S HN -0.509 7.784 8.310 -0.009 0.012 0.496 4 G N 5.966 114.759 108.800 -0.013 0.000 2.372 4 G HA2 -0.261 3.691 3.960 -0.013 0.000 0.290 4 G HA3 -0.261 3.688 3.960 -0.018 0.000 0.290 4 G C 0.487 175.377 174.900 -0.017 0.000 0.965 4 G CA 0.353 45.444 45.100 -0.015 0.000 1.263 4 G HN 0.488 8.771 8.290 -0.011 0.000 0.498 5 S N 0.951 116.644 115.700 -0.012 0.000 3.122 5 S HA 0.005 4.467 4.470 -0.014 0.000 0.249 5 S C 0.213 174.807 174.600 -0.009 0.000 1.334 5 S CA -0.307 57.887 58.200 -0.011 0.000 1.251 5 S CB -1.201 61.995 63.200 -0.006 0.000 1.034 5 S HN 0.339 8.643 8.310 -0.010 0.000 0.478 6 S N -0.231 115.462 115.700 -0.012 0.000 3.171 6 S HA 0.145 4.612 4.470 -0.006 0.000 0.258 6 S C 0.411 175.003 174.600 -0.013 0.000 1.083 6 S CA -0.180 58.014 58.200 -0.009 0.000 0.801 6 S CB 1.604 64.799 63.200 -0.008 0.000 0.831 6 S HN -0.367 7.827 8.310 -0.016 0.107 0.462 7 G N 3.199 111.986 108.800 -0.021 0.000 3.050 7 G HA2 -0.225 3.712 3.960 -0.039 0.000 0.234 7 G HA3 -0.225 3.720 3.960 -0.025 0.000 0.234 7 G C -1.409 173.478 174.900 -0.022 0.000 1.521 7 G CA -0.276 44.807 45.100 -0.027 0.000 1.090 7 G HN -0.457 7.821 8.290 -0.021 0.000 0.556 8 A N 2.536 125.346 122.820 -0.017 0.000 2.855 8 A HA 0.207 4.518 4.320 -0.014 0.000 0.301 8 A C -0.219 177.361 177.584 -0.007 0.000 1.076 8 A CA -0.520 51.509 52.037 -0.012 0.000 1.004 8 A CB 0.251 19.244 19.000 -0.012 0.000 1.152 8 A HN 0.232 8.374 8.150 -0.014 0.000 0.531 9 A N -1.240 121.577 122.820 -0.006 0.000 2.745 9 A HA -0.387 3.931 4.320 -0.003 0.000 0.296 9 A C -1.079 176.506 177.584 0.000 0.000 1.500 9 A CA 1.068 53.103 52.037 -0.003 0.000 0.766 9 A CB -1.316 17.682 19.000 -0.003 0.000 1.030 9 A HN 0.368 8.453 8.150 -0.008 0.061 0.489 10 K N -2.786 117.615 120.400 0.001 0.000 2.589 10 K HA 0.117 4.441 4.320 0.006 0.000 0.265 10 K C -1.365 175.240 176.600 0.008 0.000 0.935 10 K CA -1.378 54.913 56.287 0.005 0.000 0.850 10 K CB 2.307 34.811 32.500 0.007 0.000 1.372 10 K HN -0.103 8.140 8.250 -0.001 0.007 0.420 11 T N 3.460 118.021 114.554 0.012 0.000 2.822 11 T HA -0.028 4.331 4.350 0.015 0.000 0.288 11 T C -0.210 174.503 174.700 0.022 0.000 0.991 11 T CA 0.999 63.108 62.100 0.016 0.000 1.176 11 T CB -0.030 68.848 68.868 0.018 0.000 0.951 11 T HN 0.279 8.526 8.240 0.011 0.000 0.526 12 T N 6.678 121.246 114.554 0.024 0.000 2.887 12 T HA 0.228 4.601 4.350 0.039 0.000 0.292 12 T C 0.010 174.740 174.700 0.050 0.000 1.087 12 T CA -0.978 61.142 62.100 0.033 0.000 1.009 12 T CB 2.938 71.817 68.868 0.018 0.000 1.203 12 T HN -0.199 8.054 8.240 0.021 0.000 0.518 13 S N 2.876 118.621 115.700 0.076 0.000 3.983 13 S HA 0.068 4.588 4.470 0.083 0.000 0.194 13 S C -0.840 173.866 174.600 0.177 0.000 1.464 13 S CA -0.053 58.212 58.200 0.108 0.000 1.021 13 S CB -1.034 62.230 63.200 0.106 0.000 1.424 13 S HN 0.519 8.875 8.310 0.076 0.000 0.473 14 E N 2.675 122.942 120.200 0.112 0.000 2.313 14 E HA -0.003 4.615 4.350 0.102 -0.206 0.276 14 E C -0.546 176.141 176.600 0.145 0.000 1.031 14 E CA -0.894 55.565 56.400 0.099 0.000 0.857 14 E CB 1.881 31.592 29.700 0.019 0.000 1.040 14 E HN -0.538 7.794 8.360 0.073 0.072 0.408 15 C N 7.642 127.065 119.300 0.205 0.000 2.610 15 C HA 0.014 4.607 4.460 0.222 0.000 0.382 15 C C 0.931 176.001 174.990 0.133 0.000 1.287 15 C CA -0.132 59.026 59.018 0.234 0.000 1.640 15 C CB -0.947 27.038 27.740 0.408 0.000 2.335 15 C HN 0.544 8.765 8.230 0.192 0.124 0.577 16 Q N 7.430 127.282 119.800 0.087 0.000 2.364 16 Q HA -0.235 4.127 4.340 0.036 0.000 0.207 16 Q C 0.580 176.589 176.000 0.015 0.000 0.970 16 Q CA 1.936 57.764 55.803 0.041 0.000 0.888 16 Q CB -0.335 28.419 28.738 0.026 0.000 0.951 16 Q HN 0.622 8.947 8.270 0.092 0.000 0.469 17 E N -1.275 118.927 120.200 0.003 0.000 2.072 17 E HA -0.145 4.139 4.350 -0.110 0.000 0.190 17 E C 0.321 176.879 176.600 -0.070 0.000 0.982 17 E CA 1.600 57.929 56.400 -0.117 0.000 0.803 17 E CB 0.172 29.649 29.700 -0.372 0.000 0.755 17 E HN 0.413 8.749 8.360 0.054 0.057 0.453 18 C N -6.208 113.132 119.300 0.067 0.000 2.553 18 C HA 0.394 4.894 4.460 0.068 0.000 0.447 18 C C -0.143 174.897 174.990 0.083 0.000 1.351 18 C CA -1.192 57.898 59.018 0.121 0.000 2.354 18 C CB 2.241 30.159 27.740 0.296 0.000 2.905 18 C HN -0.304 8.014 8.230 0.147 0.000 0.554 19 G N 1.547 110.398 108.800 0.086 0.000 2.337 19 G HA2 -0.245 3.799 3.960 0.021 0.000 0.134 19 G HA3 -0.245 3.720 3.960 0.009 0.000 0.134 19 G C -1.607 173.265 174.900 -0.047 0.000 1.052 19 G CA -0.228 44.884 45.100 0.020 0.000 0.737 19 G HN 0.191 8.500 8.290 0.144 0.068 0.485 20 K N 0.106 120.455 120.400 -0.086 0.000 2.293 20 K HA 0.302 4.422 4.320 -0.334 0.000 0.267 20 K C -1.174 175.083 176.600 -0.572 0.000 1.010 20 K CA -1.503 54.557 56.287 -0.377 0.000 0.875 20 K CB 1.568 33.738 32.500 -0.551 0.000 1.106 20 K HN -0.387 7.881 8.250 0.029 0.000 0.450 21 I N 6.405 126.661 120.570 -0.524 0.000 2.496 21 I HA -0.129 3.923 4.170 -0.197 0.000 0.285 21 I C -0.800 174.918 176.117 -0.665 0.000 1.080 21 I CA 0.539 61.603 61.300 -0.394 0.000 1.404 21 I CB 0.474 38.344 38.000 -0.217 0.000 1.403 21 I HN 0.284 8.241 8.210 -0.422 0.000 0.539 22 F N 6.053 125.937 119.950 -0.111 0.000 2.529 22 F HA 0.202 4.638 4.527 -0.152 0.000 0.320 22 F C 0.261 175.984 175.800 -0.127 0.000 1.118 22 F CA -1.303 56.609 58.000 -0.146 0.000 0.915 22 F CB 3.158 42.053 39.000 -0.176 0.000 1.161 22 F HN -0.165 8.166 8.300 0.050 0.000 0.445 23 R N 4.007 124.517 120.500 0.018 0.000 2.154 23 R HA -0.375 3.997 4.340 0.054 0.000 0.236 23 R C -0.542 175.814 176.300 0.094 0.000 1.121 23 R CA 2.500 58.629 56.100 0.048 0.000 0.915 23 R CB -0.011 30.360 30.300 0.117 0.000 0.856 23 R HN 0.555 8.823 8.270 -0.004 0.000 0.431 24 H N -7.150 111.974 119.070 0.090 0.000 2.529 24 H HA 0.362 4.949 4.556 0.052 0.000 0.348 24 H C 0.840 176.201 175.328 0.054 0.000 1.152 24 H CA -1.766 54.317 56.048 0.059 0.000 1.202 24 H CB 1.517 31.301 29.762 0.037 0.000 1.562 24 H HN -0.366 7.535 8.280 -0.631 0.000 0.515 25 S N 3.693 119.459 115.700 0.111 0.000 2.378 25 S HA -0.491 3.991 4.470 0.021 0.000 0.229 25 S C 1.603 176.193 174.600 -0.016 0.000 1.052 25 S CA 3.952 62.175 58.200 0.038 0.000 1.084 25 S CB -0.388 62.841 63.200 0.048 0.000 0.950 25 S HN 0.587 8.981 8.310 0.140 0.000 0.440 26 S N 0.728 116.478 115.700 0.082 0.000 2.412 26 S HA -0.393 4.095 4.470 0.030 0.000 0.246 26 S C 1.533 176.084 174.600 -0.081 0.000 1.073 26 S CA 3.559 61.802 58.200 0.072 0.000 1.186 26 S CB -0.797 62.558 63.200 0.259 0.000 1.084 26 S HN 0.183 8.596 8.310 0.164 -0.004 0.434 27 L N -0.751 120.346 121.223 -0.211 0.000 2.034 27 L HA -0.381 3.836 4.340 -0.204 0.000 0.217 27 L C 1.906 178.376 176.870 -0.666 0.000 1.077 27 L CA 2.671 57.304 54.840 -0.346 0.000 0.769 27 L CB -0.273 41.576 42.059 -0.350 0.000 0.890 27 L HN -0.828 7.240 8.230 -0.269 0.000 0.435 28 L N -1.246 119.521 121.223 -0.759 0.000 2.141 28 L HA -0.266 2.865 4.340 -2.015 0.000 0.209 28 L C 1.422 178.059 176.870 -0.390 0.000 1.094 28 L CA 2.805 57.081 54.840 -0.940 0.000 0.763 28 L CB -0.488 41.348 42.059 -0.372 0.000 0.908 28 L HN -0.287 7.595 8.230 -0.438 0.086 0.437 29 I N -0.326 120.110 120.570 -0.223 0.000 2.208 29 I HA -0.620 3.503 4.170 -0.078 0.000 0.245 29 I C 2.243 178.292 176.117 -0.113 0.000 1.097 29 I CA 4.304 65.537 61.300 -0.112 0.000 1.363 29 I CB -0.581 37.382 38.000 -0.061 0.000 1.051 29 I HN 0.280 8.138 8.210 -0.211 0.225 0.413 30 E N -1.970 118.147 120.200 -0.138 0.000 2.152 30 E HA -0.285 4.017 4.350 -0.080 0.000 0.192 30 E C 2.390 178.916 176.600 -0.124 0.000 0.983 30 E CA 2.296 58.632 56.400 -0.105 0.000 0.818 30 E CB -0.531 29.123 29.700 -0.078 0.000 0.758 30 E HN -0.310 7.949 8.360 -0.169 0.000 0.467 31 H N 0.994 119.882 119.070 -0.304 0.000 2.326 31 H HA -0.229 4.218 4.556 -0.182 0.000 0.301 31 H C 2.746 177.955 175.328 -0.197 0.000 1.081 31 H CA 3.151 59.036 56.048 -0.273 0.000 1.334 31 H CB 0.374 29.851 29.762 -0.475 0.000 1.385 31 H HN -0.558 7.482 8.280 -0.255 0.086 0.504 32 Q N -0.599 119.099 119.800 -0.170 0.000 2.112 32 Q HA -0.449 3.933 4.340 0.069 0.000 0.206 32 Q C 2.124 178.050 176.000 -0.123 0.000 0.987 32 Q CA 3.416 59.185 55.803 -0.057 0.000 0.858 32 Q CB -0.051 28.718 28.738 0.051 0.000 0.905 32 Q HN 0.323 8.444 8.270 -0.071 0.106 0.420 33 A N -1.097 121.649 122.820 -0.123 0.000 1.940 33 A HA -0.276 4.011 4.320 -0.055 0.000 0.221 33 A C 1.565 179.071 177.584 -0.130 0.000 1.190 33 A CA 2.719 54.699 52.037 -0.096 0.000 0.647 33 A CB -0.663 18.287 19.000 -0.083 0.000 0.821 33 A HN -0.570 7.504 8.150 -0.117 0.006 0.457 34 L N -4.737 116.338 121.223 -0.246 0.000 2.042 34 L HA -0.356 3.882 4.340 -0.170 0.000 0.210 34 L C 1.696 178.428 176.870 -0.230 0.000 1.076 34 L CA 3.016 57.693 54.840 -0.272 0.000 0.749 34 L CB -1.041 40.773 42.059 -0.407 0.000 0.893 34 L HN -0.687 7.248 8.230 -0.304 0.112 0.432 35 H N -2.828 116.142 119.070 -0.167 0.000 2.321 35 H HA -0.310 4.193 4.556 -0.088 0.000 0.300 35 H C 0.877 176.166 175.328 -0.064 0.000 1.087 35 H CA 1.786 57.772 56.048 -0.104 0.000 1.319 35 H CB 0.157 29.863 29.762 -0.095 0.000 1.379 35 H HN -0.404 7.509 8.280 -0.424 0.113 0.501 36 A N -1.286 121.573 122.820 0.065 0.000 2.520 36 A HA -0.391 3.949 4.320 0.032 0.000 0.279 36 A C 0.101 177.694 177.584 0.014 0.000 1.031 36 A CA 1.879 53.931 52.037 0.026 0.000 0.943 36 A CB -0.894 18.107 19.000 0.002 0.000 0.899 36 A HN -0.636 7.546 8.150 0.054 0.000 0.508 37 G N 3.577 112.388 108.800 0.019 0.000 4.373 37 G HA2 -0.042 3.921 3.960 0.006 0.000 0.195 37 G HA3 -0.042 3.923 3.960 0.009 0.000 0.195 37 G C -0.830 174.079 174.900 0.014 0.000 1.377 37 G CA -0.128 44.979 45.100 0.012 0.000 0.858 37 G HN -0.066 8.238 8.290 0.024 0.000 0.307 38 E N 2.757 122.972 120.200 0.024 0.000 2.351 38 E HA 0.198 4.556 4.350 0.014 0.000 0.255 38 E C -0.396 176.210 176.600 0.011 0.000 1.188 38 E CA -0.774 55.637 56.400 0.020 0.000 0.940 38 E CB 0.978 30.697 29.700 0.030 0.000 1.094 38 E HN -0.199 8.184 8.360 0.038 0.000 0.474 39 S N -0.696 115.006 115.700 0.004 0.000 2.442 39 S HA 0.182 4.649 4.470 -0.005 0.000 0.297 39 S C 0.352 174.945 174.600 -0.011 0.000 1.131 39 S CA -0.615 57.583 58.200 -0.003 0.000 1.092 39 S CB 0.620 63.819 63.200 -0.002 0.000 0.998 39 S HN -0.048 8.266 8.310 0.007 0.000 0.478 40 G N 2.690 111.477 108.800 -0.022 0.000 2.539 40 G HA2 0.187 4.123 3.960 -0.040 0.000 0.258 40 G HA3 0.187 4.119 3.960 -0.047 0.000 0.258 40 G C -1.368 173.518 174.900 -0.023 0.000 1.202 40 G CA -1.698 43.382 45.100 -0.034 0.000 0.851 40 G HN 0.240 8.518 8.290 -0.021 0.000 0.556 41 P HA -0.044 4.369 4.420 -0.011 0.000 0.266 41 P C -1.050 176.242 177.300 -0.014 0.000 1.419 41 P CA -0.452 62.640 63.100 -0.015 0.000 1.112 41 P CB -0.471 31.221 31.700 -0.014 0.000 1.438 42 S N 3.430 119.123 115.700 -0.011 0.000 2.670 42 S HA -0.174 4.289 4.470 -0.011 0.000 0.308 42 S C 0.833 175.429 174.600 -0.008 0.000 1.232 42 S CA 0.713 58.907 58.200 -0.010 0.000 1.126 42 S CB 0.736 63.932 63.200 -0.007 0.000 0.897 42 S HN 0.004 8.308 8.310 -0.010 0.000 0.508 43 S N 5.131 120.826 115.700 -0.008 0.000 2.398 43 S HA 0.075 4.542 4.470 -0.006 0.000 0.220 43 S C -0.669 173.928 174.600 -0.005 0.000 1.046 43 S CA 0.506 58.703 58.200 -0.006 0.000 0.953 43 S CB 0.443 63.639 63.200 -0.007 0.000 0.856 43 S HN 0.490 8.795 8.310 -0.010 0.000 0.506 44 G N 0.000 108.797 108.800 -0.005 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 44 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 44 G HN 0.000 8.287 8.290 -0.006 0.000 0.000