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 2emx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKP FGCSCCEKAF SSKSYLLVHQ QTHAEEKPSG 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 3.958 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 1.472 117.169 115.700 -0.005 0.000 2.643 2 S HA -0.069 4.398 4.470 -0.005 0.000 0.329 2 S C -0.974 173.622 174.600 -0.007 0.000 1.193 2 S CA 1.011 59.208 58.200 -0.005 0.000 1.293 2 S CB 0.178 63.374 63.200 -0.005 0.000 1.205 2 S HN -0.045 8.262 8.310 -0.004 0.000 0.550 3 S N 3.541 119.237 115.700 -0.007 0.000 2.668 3 S HA 0.234 4.698 4.470 -0.010 0.000 0.277 3 S C -0.771 173.823 174.600 -0.009 0.000 1.170 3 S CA 0.558 58.753 58.200 -0.009 0.000 0.994 3 S CB 1.244 64.439 63.200 -0.009 0.000 1.051 3 S HN 0.006 8.313 8.310 -0.006 0.000 0.484 4 G N 1.352 110.146 108.800 -0.011 0.000 3.013 4 G HA2 0.212 4.167 3.960 -0.009 0.000 0.278 4 G HA3 0.212 4.166 3.960 -0.010 0.000 0.278 4 G C -1.468 173.423 174.900 -0.015 0.000 1.353 4 G CA -0.804 44.289 45.100 -0.011 0.000 1.043 4 G HN 0.034 8.316 8.290 -0.012 0.000 0.523 5 S N -0.284 115.407 115.700 -0.014 0.000 2.462 5 S HA 0.145 4.600 4.470 -0.025 0.000 0.294 5 S C -0.316 174.272 174.600 -0.021 0.000 1.144 5 S CA -0.261 57.927 58.200 -0.019 0.000 1.088 5 S CB 0.992 64.184 63.200 -0.014 0.000 1.009 5 S HN 0.120 8.424 8.310 -0.010 0.000 0.484 6 S N 6.912 122.593 115.700 -0.032 0.000 2.429 6 S HA -0.010 4.445 4.470 -0.026 0.000 0.292 6 S C -0.577 174.004 174.600 -0.032 0.000 1.183 6 S CA 0.794 58.973 58.200 -0.034 0.000 1.088 6 S CB 0.182 63.355 63.200 -0.046 0.000 1.018 6 S HN 0.362 8.649 8.310 -0.039 0.000 0.511 7 G N 3.747 112.536 108.800 -0.018 0.000 2.731 7 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.686 7 G HA3 -0.280 3.671 3.960 -0.016 0.000 0.686 7 G C -1.441 173.464 174.900 0.007 0.000 1.395 7 G CA -0.651 44.444 45.100 -0.008 0.000 0.870 7 G HN -0.290 7.991 8.290 -0.015 0.000 0.591 8 E N 1.803 122.019 120.200 0.025 0.000 2.238 8 E HA -0.166 4.205 4.350 0.035 0.000 0.264 8 E C -0.679 175.971 176.600 0.083 0.000 1.136 8 E CA 0.624 57.052 56.400 0.047 0.000 0.929 8 E CB -0.096 29.636 29.700 0.054 0.000 1.010 8 E HN 0.263 8.637 8.360 0.023 0.000 0.440 9 K N 5.711 126.162 120.400 0.084 0.000 2.762 9 K HA 0.453 5.007 4.320 0.220 -0.103 0.180 9 K C -1.752 174.941 176.600 0.155 0.000 1.067 9 K CA -2.465 53.910 56.287 0.146 0.000 0.973 9 K CB -0.102 32.444 32.500 0.078 0.000 1.290 9 K HN -0.184 8.098 8.250 0.054 0.000 0.604 10 P HA -0.021 4.364 4.420 -0.059 0.000 0.239 10 P C -0.870 176.290 177.300 -0.233 0.000 1.184 10 P CA 0.633 63.694 63.100 -0.066 0.000 0.760 10 P CB 0.332 31.932 31.700 -0.167 0.000 0.884 11 F N 0.961 120.968 119.950 0.095 0.000 2.426 11 F HA 0.139 4.724 4.527 0.097 0.000 0.348 11 F C -1.390 174.512 175.800 0.171 0.000 1.124 11 F CA -0.861 57.216 58.000 0.128 0.000 1.008 11 F CB 1.422 40.516 39.000 0.157 0.000 1.139 11 F HN -0.807 7.668 8.300 0.470 0.108 0.452 12 G N 2.418 111.375 108.800 0.261 0.000 2.626 12 G HA2 0.223 4.490 3.960 0.271 0.000 0.304 12 G HA3 0.223 4.269 3.960 0.143 0.000 0.304 12 G C -1.837 173.201 174.900 0.231 0.000 1.385 12 G CA -1.266 43.970 45.100 0.227 0.000 0.957 12 G HN -0.008 8.390 8.290 0.181 0.000 0.504 13 C N 4.479 123.960 119.300 0.302 0.000 2.867 13 C HA -0.096 4.526 4.460 0.270 0.000 0.385 13 C C 0.314 175.405 174.990 0.169 0.000 1.270 13 C CA 1.029 60.218 59.018 0.285 0.000 2.000 13 C CB 0.410 28.406 27.740 0.426 0.000 2.664 13 C HN 0.224 8.673 8.230 0.366 0.000 0.730 14 S N 1.650 117.421 115.700 0.119 0.000 2.545 14 S HA 0.142 4.645 4.470 0.055 0.000 0.232 14 S C 0.298 174.900 174.600 0.004 0.000 1.070 14 S CA 1.917 60.148 58.200 0.050 0.000 0.923 14 S CB 0.015 63.230 63.200 0.025 0.000 0.806 14 S HN 0.368 8.756 8.310 0.131 0.000 0.506 15 C N 0.685 119.948 119.300 -0.061 0.000 2.466 15 C HA -0.044 4.326 4.460 -0.150 0.000 0.278 15 C C 0.699 175.666 174.990 -0.039 0.000 1.288 15 C CA 0.513 59.416 59.018 -0.192 0.000 1.722 15 C CB -0.212 27.090 27.740 -0.730 0.000 2.017 15 C HN 0.415 8.619 8.230 -0.043 0.000 0.488 16 C N -1.209 118.162 119.300 0.119 0.000 2.656 16 C HA 0.417 4.954 4.460 0.129 0.000 0.404 16 C C -1.171 173.906 174.990 0.145 0.000 1.423 16 C CA -2.302 56.828 59.018 0.186 0.000 1.784 16 C CB 2.978 30.923 27.740 0.341 0.000 2.093 16 C HN -0.629 7.710 8.230 0.182 0.000 0.492 17 E N -0.486 119.781 120.200 0.112 0.000 2.496 17 E HA 0.012 4.406 4.350 0.074 0.000 0.202 17 E C -0.657 175.970 176.600 0.044 0.000 1.021 17 E CA -0.566 55.876 56.400 0.070 0.000 1.015 17 E CB -0.353 29.371 29.700 0.040 0.000 1.102 17 E HN 0.129 8.556 8.360 0.113 0.000 0.452 18 K N 0.206 120.647 120.400 0.069 0.000 2.098 18 K HA 0.068 4.311 4.320 -0.129 0.000 0.257 18 K C -2.095 174.482 176.600 -0.038 0.000 0.999 18 K CA -0.261 55.987 56.287 -0.065 0.000 0.924 18 K CB 1.443 33.849 32.500 -0.157 0.000 1.028 18 K HN -0.767 7.488 8.250 0.154 0.088 0.466 19 A N 0.139 122.804 122.820 -0.258 0.000 2.475 19 A HA 0.770 5.344 4.320 0.193 -0.139 0.301 19 A C -1.619 175.742 177.584 -0.371 0.000 1.059 19 A CA -1.260 50.724 52.037 -0.088 0.000 0.710 19 A CB 3.207 22.195 19.000 -0.020 0.000 1.288 19 A HN 0.087 7.982 8.150 -0.424 0.000 0.408 20 F N -0.644 119.344 119.950 0.064 0.000 2.654 20 F HA 0.437 4.936 4.527 -0.047 0.000 0.334 20 F C -0.542 175.307 175.800 0.083 0.000 1.078 20 F CA -1.849 56.162 58.000 0.019 0.000 0.986 20 F CB 3.059 42.061 39.000 0.003 0.000 1.362 20 F HN 0.665 9.171 8.300 0.524 0.109 0.498 21 S N -1.302 114.522 115.700 0.207 0.000 2.452 21 S HA 0.092 4.709 4.470 0.244 0.000 0.225 21 S C 0.172 174.775 174.600 0.004 0.000 1.057 21 S CA 1.652 59.946 58.200 0.157 0.000 0.949 21 S CB 1.014 64.263 63.200 0.082 0.000 0.836 21 S HN 0.071 8.493 8.310 0.186 0.000 0.518 22 S N 0.637 116.303 115.700 -0.057 0.000 2.449 22 S HA 0.181 4.350 4.470 -0.502 0.000 0.310 22 S C 0.109 174.389 174.600 -0.533 0.000 1.096 22 S CA -1.935 56.087 58.200 -0.296 0.000 1.095 22 S CB 0.729 63.933 63.200 0.006 0.000 1.007 22 S HN -0.460 7.939 8.310 0.149 0.000 0.474 23 K N 7.291 127.070 120.400 -1.035 0.000 2.071 23 K HA -0.454 3.448 4.320 -0.697 0.000 0.217 23 K C 1.512 177.914 176.600 -0.330 0.000 1.054 23 K CA 3.798 59.689 56.287 -0.661 0.000 0.937 23 K CB -0.214 32.093 32.500 -0.322 0.000 0.719 23 K HN 0.841 8.285 8.250 -1.344 0.000 0.454 24 S N -0.401 115.131 115.700 -0.280 0.000 2.407 24 S HA -0.412 3.933 4.470 -0.208 0.000 0.244 24 S C 2.226 176.661 174.600 -0.276 0.000 1.077 24 S CA 3.706 61.745 58.200 -0.268 0.000 1.159 24 S CB -0.485 62.515 63.200 -0.334 0.000 1.045 24 S HN 0.185 8.326 8.310 -0.282 0.000 0.438 25 Y N -0.076 120.099 120.300 -0.208 0.000 2.081 25 Y HA -0.367 4.114 4.550 -0.116 0.000 0.280 25 Y C 2.319 177.907 175.900 -0.519 0.000 1.163 25 Y CA 3.356 61.335 58.100 -0.202 0.000 1.135 25 Y CB -0.419 38.031 38.460 -0.017 0.000 0.970 25 Y HN -0.661 7.488 8.280 -0.217 0.000 0.498 26 L N -0.980 119.848 121.223 -0.658 0.000 2.043 26 L HA -0.420 2.459 4.340 -2.436 0.000 0.212 26 L C 1.503 178.121 176.870 -0.420 0.000 1.075 26 L CA 3.081 57.278 54.840 -1.071 0.000 0.752 26 L CB -0.509 41.228 42.059 -0.537 0.000 0.891 26 L HN -0.727 7.207 8.230 -0.398 0.058 0.432 27 L N -2.520 118.558 121.223 -0.241 0.000 1.955 27 L HA -0.522 3.766 4.340 -0.087 0.000 0.213 27 L C 2.292 179.101 176.870 -0.101 0.000 1.072 27 L CA 3.337 58.101 54.840 -0.127 0.000 0.755 27 L CB -0.838 41.155 42.059 -0.109 0.000 0.888 27 L HN 0.170 8.164 8.230 -0.253 0.085 0.432 28 V N -2.597 117.257 119.914 -0.100 0.000 2.453 28 V HA -0.553 3.535 4.120 -0.052 0.000 0.252 28 V C 2.489 178.572 176.094 -0.018 0.000 1.068 28 V CA 3.117 65.387 62.300 -0.050 0.000 1.070 28 V CB -1.017 30.790 31.823 -0.027 0.000 0.664 28 V HN -0.384 7.728 8.190 -0.130 0.000 0.461 29 H N -1.202 117.790 119.070 -0.129 0.000 2.389 29 H HA -0.254 4.298 4.556 -0.007 0.000 0.299 29 H C 2.782 178.080 175.328 -0.050 0.000 1.081 29 H CA 3.293 59.300 56.048 -0.068 0.000 1.345 29 H CB 0.253 29.960 29.762 -0.092 0.000 1.393 29 H HN -0.383 7.751 8.280 -0.054 0.114 0.520 30 Q N -1.315 118.380 119.800 -0.176 0.000 2.170 30 Q HA -0.301 3.993 4.340 -0.077 0.000 0.203 30 Q C 2.560 178.498 176.000 -0.104 0.000 0.976 30 Q CA 2.773 58.513 55.803 -0.106 0.000 0.858 30 Q CB -0.785 27.955 28.738 0.003 0.000 0.907 30 Q HN -0.156 7.947 8.270 -0.075 0.122 0.433 31 Q N -1.492 118.248 119.800 -0.101 0.000 2.152 31 Q HA -0.256 4.059 4.340 -0.041 0.000 0.206 31 Q C 2.733 178.676 176.000 -0.095 0.000 0.985 31 Q CA 2.618 58.379 55.803 -0.070 0.000 0.863 31 Q CB -1.007 27.698 28.738 -0.054 0.000 0.904 31 Q HN -0.330 7.761 8.270 -0.094 0.123 0.422 32 T N -1.428 113.014 114.554 -0.188 0.000 2.759 32 T HA -0.357 3.917 4.350 -0.127 0.000 0.269 32 T C 1.925 176.505 174.700 -0.201 0.000 1.042 32 T CA 3.921 65.890 62.100 -0.218 0.000 1.140 32 T CB -0.277 68.398 68.868 -0.323 0.000 0.864 32 T HN -0.402 7.578 8.240 -0.236 0.118 0.455 33 H N 1.125 120.117 119.070 -0.131 0.000 2.521 33 H HA -0.127 4.391 4.556 -0.064 0.000 0.286 33 H C 0.232 175.529 175.328 -0.052 0.000 1.034 33 H CA 2.078 58.075 56.048 -0.084 0.000 1.278 33 H CB -0.579 29.129 29.762 -0.089 0.000 1.386 33 H HN -0.303 7.682 8.280 -0.303 0.113 0.567 34 A N -2.823 120.024 122.820 0.045 0.000 2.370 34 A HA 0.108 4.449 4.320 0.033 0.000 0.238 34 A C -0.799 176.789 177.584 0.007 0.000 1.289 34 A CA 0.176 52.227 52.037 0.023 0.000 0.885 34 A CB 0.490 19.495 19.000 0.007 0.000 0.961 34 A HN -0.414 7.538 8.150 0.003 0.200 0.499 35 E N -2.323 117.878 120.200 0.001 0.000 2.412 35 E HA 0.039 4.390 4.350 0.001 0.000 0.279 35 E C -1.638 174.961 176.600 -0.001 0.000 0.984 35 E CA -0.774 55.624 56.400 -0.004 0.000 0.788 35 E CB 2.277 31.968 29.700 -0.016 0.000 1.277 35 E HN -0.607 7.571 8.360 0.002 0.183 0.455 36 E N -1.224 118.977 120.200 0.001 0.000 2.660 36 E HA -0.336 4.018 4.350 0.005 0.000 0.260 36 E C -1.205 175.404 176.600 0.015 0.000 1.122 36 E CA 0.870 57.273 56.400 0.005 0.000 0.755 36 E CB -0.669 29.030 29.700 -0.001 0.000 1.345 36 E HN 0.205 8.566 8.360 0.001 0.000 0.421 37 K N -2.996 117.416 120.400 0.021 0.000 2.591 37 K HA -0.186 4.165 4.320 0.051 0.000 0.280 37 K C -0.755 175.862 176.600 0.029 0.000 0.964 37 K CA 0.086 56.393 56.287 0.033 0.000 1.014 37 K CB -0.469 32.048 32.500 0.028 0.000 0.877 37 K HN -0.231 7.987 8.250 0.017 0.042 0.502 38 P HA -0.074 4.361 4.420 0.026 0.000 0.217 38 P C 0.068 177.381 177.300 0.020 0.000 1.151 38 P CA 1.031 64.148 63.100 0.029 0.000 0.828 38 P CB 0.499 32.220 31.700 0.035 0.000 0.788 39 S N 1.131 116.842 115.700 0.018 0.000 2.670 39 S HA -0.198 4.279 4.470 0.012 0.000 0.328 39 S C 0.224 174.830 174.600 0.011 0.000 1.179 39 S CA 0.830 59.038 58.200 0.013 0.000 1.194 39 S CB -0.650 62.556 63.200 0.010 0.000 1.359 39 S HN -0.211 8.112 8.310 0.021 0.000 0.555 40 G N 5.838 114.644 108.800 0.010 0.000 2.708 40 G HA2 0.451 4.415 3.960 0.007 0.000 0.289 40 G HA3 0.451 4.416 3.960 0.009 0.000 0.289 40 G C -2.288 172.616 174.900 0.007 0.000 1.416 40 G CA -0.382 44.723 45.100 0.008 0.000 0.829 40 G HN -0.755 7.542 8.290 0.010 0.000 0.480 41 P HA -0.043 4.380 4.420 0.005 0.000 0.234 41 P C -0.559 176.744 177.300 0.005 0.000 1.167 41 P CA 0.384 63.487 63.100 0.005 0.000 0.763 41 P CB 0.345 32.048 31.700 0.004 0.000 0.835 42 S N -3.757 111.946 115.700 0.006 0.000 3.968 42 S HA -0.265 4.209 4.470 0.007 0.000 0.373 42 S C -1.176 173.427 174.600 0.005 0.000 0.974 42 S CA 0.209 58.413 58.200 0.006 0.000 1.124 42 S CB -0.209 62.995 63.200 0.006 0.000 0.862 42 S HN 0.193 8.421 8.310 0.007 0.086 0.492 43 S N 0.687 116.390 115.700 0.005 0.000 2.530 43 S HA 0.287 4.760 4.470 0.004 0.000 0.322 43 S C 0.937 175.540 174.600 0.005 0.000 1.085 43 S CA -0.741 57.461 58.200 0.004 0.000 1.096 43 S CB 0.492 63.695 63.200 0.004 0.000 0.988 43 S HN -0.404 7.909 8.310 0.006 0.000 0.466 44 G N 0.000 108.803 108.800 0.004 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 44 G CA 0.000 45.102 45.100 0.004 0.000 0.000 44 G HN 0.000 8.292 8.290 0.004 0.000 0.000