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 2emw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKP YGCNECGKDF SSKSYLIVHQ RIHTGEKLSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.865 117.566 115.700 0.002 0.000 2.562 2 S HA 0.207 4.678 4.470 0.003 0.000 0.274 2 S C 0.764 175.366 174.600 0.004 0.000 1.160 2 S CA -0.197 58.005 58.200 0.003 0.000 0.933 2 S CB 2.963 66.164 63.200 0.003 0.000 1.100 2 S HN -0.074 8.237 8.310 0.002 0.000 0.468 3 S N 2.177 117.880 115.700 0.004 0.000 2.369 3 S HA -0.153 4.319 4.470 0.005 0.000 0.225 3 S C 0.288 174.891 174.600 0.005 0.000 1.043 3 S CA 1.545 59.748 58.200 0.005 0.000 1.074 3 S CB 0.474 63.677 63.200 0.006 0.000 0.962 3 S HN 0.168 8.480 8.310 0.005 0.000 0.433 4 G N -0.946 107.858 108.800 0.006 0.000 2.427 4 G HA2 0.125 4.088 3.960 0.005 0.000 0.306 4 G HA3 0.125 4.089 3.960 0.007 0.000 0.306 4 G C -2.004 172.900 174.900 0.006 0.000 1.280 4 G CA -0.832 44.272 45.100 0.006 0.000 0.837 4 G HN -0.169 8.124 8.290 0.006 0.000 0.482 5 S N -1.040 114.664 115.700 0.006 0.000 2.573 5 S HA -0.057 4.415 4.470 0.003 0.000 0.297 5 S C -0.239 174.367 174.600 0.009 0.000 1.280 5 S CA 0.866 59.070 58.200 0.006 0.000 1.061 5 S CB 0.465 63.668 63.200 0.006 0.000 0.812 5 S HN 0.366 8.680 8.310 0.006 0.000 0.500 6 S N 1.579 117.283 115.700 0.007 0.000 2.581 6 S HA 0.192 4.671 4.470 0.014 0.000 0.245 6 S C 0.027 174.633 174.600 0.010 0.000 1.115 6 S CA -0.963 57.243 58.200 0.010 0.000 1.093 6 S CB 0.850 64.054 63.200 0.007 0.000 0.853 6 S HN 0.287 8.600 8.310 0.003 0.000 0.479 7 G N 1.972 110.778 108.800 0.011 0.000 2.391 7 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.234 7 G HA3 -0.184 3.779 3.960 0.006 0.000 0.234 7 G C -1.250 173.664 174.900 0.024 0.000 1.284 7 G CA -0.031 45.074 45.100 0.008 0.000 0.873 7 G HN -0.233 7.995 8.290 0.011 0.068 0.549 8 E N 2.617 122.829 120.200 0.020 0.000 2.291 8 E HA 0.105 4.490 4.350 0.058 0.000 0.276 8 E C -0.946 175.680 176.600 0.045 0.000 0.896 8 E CA -0.519 55.904 56.400 0.039 0.000 0.774 8 E CB 1.652 31.367 29.700 0.025 0.000 1.227 8 E HN -0.135 8.227 8.360 0.004 0.000 0.413 9 K N -0.958 119.497 120.400 0.091 0.000 3.278 9 K HA -0.271 4.343 4.320 0.204 -0.172 0.270 9 K C -1.622 175.026 176.600 0.079 0.000 0.955 9 K CA 0.289 56.648 56.287 0.121 0.000 0.723 9 K CB -2.388 30.152 32.500 0.066 0.000 1.382 9 K HN 0.381 8.699 8.250 0.113 0.000 0.461 10 P HA -0.138 4.208 4.420 -0.123 0.000 0.226 10 P C -0.709 176.429 177.300 -0.271 0.000 1.153 10 P CA 0.877 63.864 63.100 -0.189 0.000 0.777 10 P CB 0.474 31.955 31.700 -0.364 0.000 0.794 11 Y N -1.211 119.145 120.300 0.093 0.000 2.419 11 Y HA 0.098 4.704 4.550 0.092 0.000 0.328 11 Y C -0.447 175.554 175.900 0.168 0.000 1.162 11 Y CA -0.430 57.743 58.100 0.121 0.000 1.174 11 Y CB 1.386 39.925 38.460 0.132 0.000 1.228 11 Y HN -0.760 7.652 8.280 0.302 0.049 0.473 12 G N -1.112 107.884 108.800 0.327 0.000 2.660 12 G HA2 0.175 4.411 3.960 0.348 0.000 0.290 12 G HA3 0.175 4.237 3.960 0.170 0.000 0.290 12 G C -2.427 172.645 174.900 0.287 0.000 1.432 12 G CA -0.154 45.115 45.100 0.281 0.000 0.807 12 G HN -0.303 8.173 8.290 0.310 0.000 0.485 13 C N 1.255 120.726 119.300 0.286 0.000 2.281 13 C HA 0.321 4.936 4.460 0.259 0.000 0.323 13 C C -0.926 174.167 174.990 0.171 0.000 1.270 13 C CA -1.185 58.003 59.018 0.284 0.000 1.559 13 C CB 0.735 28.750 27.740 0.459 0.000 2.239 13 C HN 0.497 8.752 8.230 0.230 0.113 0.488 14 N N 6.881 125.651 118.700 0.117 0.000 2.333 14 N HA -0.190 4.585 4.740 0.059 0.000 0.178 14 N C 0.729 176.255 175.510 0.026 0.000 1.018 14 N CA 2.367 55.453 53.050 0.060 0.000 0.882 14 N CB 0.346 38.856 38.487 0.038 0.000 0.984 14 N HN 0.525 8.977 8.380 0.120 0.000 0.434 15 E N -1.102 119.088 120.200 -0.016 0.000 2.086 15 E HA -0.293 3.952 4.350 -0.175 0.000 0.205 15 E C 0.839 177.385 176.600 -0.090 0.000 1.027 15 E CA 2.149 58.435 56.400 -0.190 0.000 0.830 15 E CB 0.027 29.359 29.700 -0.613 0.000 0.751 15 E HN 0.337 8.710 8.360 0.021 0.000 0.456 16 C N -5.300 114.063 119.300 0.104 0.000 2.478 16 C HA 0.244 4.779 4.460 0.126 0.000 0.397 16 C C 1.019 176.079 174.990 0.118 0.000 1.360 16 C CA -0.075 59.053 59.018 0.183 0.000 2.191 16 C CB 2.543 30.515 27.740 0.386 0.000 2.654 16 C HN -0.359 7.992 8.230 0.201 0.000 0.548 17 G N 2.062 110.934 108.800 0.120 0.000 2.338 17 G HA2 -0.264 3.841 3.960 0.055 0.000 0.115 17 G HA3 -0.264 3.718 3.960 0.037 0.000 0.115 17 G C -1.557 173.344 174.900 0.002 0.000 1.053 17 G CA -0.238 44.895 45.100 0.055 0.000 0.733 17 G HN -0.155 8.243 8.290 0.180 0.000 0.482 18 K N -0.059 120.334 120.400 -0.010 0.000 2.132 18 K HA 0.350 4.525 4.320 -0.241 0.000 0.241 18 K C -1.977 174.458 176.600 -0.276 0.000 1.000 18 K CA -1.639 54.505 56.287 -0.237 0.000 0.911 18 K CB 1.894 34.112 32.500 -0.469 0.000 1.093 18 K HN -0.076 8.231 8.250 0.096 0.000 0.460 19 D N -0.444 119.620 120.400 -0.559 0.000 2.863 19 D HA 0.312 4.898 4.640 -0.089 0.000 0.245 19 D C -1.515 174.429 176.300 -0.593 0.000 1.211 19 D CA -0.751 53.039 54.000 -0.351 0.000 0.888 19 D CB 2.022 42.724 40.800 -0.164 0.000 1.483 19 D HN -0.050 7.892 8.370 -0.713 0.000 0.533 20 F N 0.412 120.391 119.950 0.049 0.000 2.561 20 F HA 0.322 4.854 4.527 0.008 0.000 0.321 20 F C 0.402 176.292 175.800 0.150 0.000 1.065 20 F CA -1.273 56.771 58.000 0.074 0.000 0.934 20 F CB 3.219 42.285 39.000 0.111 0.000 1.215 20 F HN -0.474 8.033 8.300 0.345 0.000 0.471 21 S N 1.628 117.526 115.700 0.330 0.000 2.679 21 S HA 0.074 4.700 4.470 0.259 0.000 0.233 21 S C -0.674 174.111 174.600 0.307 0.000 0.951 21 S CA 0.336 58.703 58.200 0.278 0.000 0.973 21 S CB 0.219 63.532 63.200 0.188 0.000 0.778 21 S HN 0.329 8.825 8.310 0.310 0.000 0.477 22 S N -0.729 115.151 115.700 0.300 0.000 2.558 22 S HA 0.083 4.547 4.470 -0.009 0.000 0.277 22 S C -0.849 173.551 174.600 -0.333 0.000 1.143 22 S CA -0.199 58.007 58.200 0.011 0.000 0.865 22 S CB 1.951 65.142 63.200 -0.015 0.000 1.102 22 S HN -0.769 7.663 8.310 0.389 0.111 0.454 23 K N 3.716 123.614 120.400 -0.836 0.000 2.147 23 K HA -0.150 3.512 4.320 -1.096 0.000 0.205 23 K C 1.808 178.143 176.600 -0.441 0.000 1.049 23 K CA 2.334 58.067 56.287 -0.923 0.000 0.936 23 K CB 0.014 31.983 32.500 -0.886 0.000 0.722 23 K HN 0.419 8.213 8.250 -0.760 0.000 0.446 24 S N -0.992 114.486 115.700 -0.370 0.000 2.335 24 S HA -0.225 4.092 4.470 -0.255 0.000 0.216 24 S C 1.468 175.901 174.600 -0.279 0.000 1.032 24 S CA 3.486 61.497 58.200 -0.315 0.000 1.000 24 S CB -0.437 62.540 63.200 -0.372 0.000 0.928 24 S HN -0.136 7.922 8.310 -0.385 0.021 0.434 25 Y N -0.860 119.315 120.300 -0.209 0.000 2.173 25 Y HA -0.331 4.134 4.550 -0.142 0.000 0.282 25 Y C 2.176 177.647 175.900 -0.715 0.000 1.192 25 Y CA 2.428 60.384 58.100 -0.239 0.000 1.176 25 Y CB -0.725 37.744 38.460 0.015 0.000 0.969 25 Y HN 0.039 8.067 8.280 -0.419 0.000 0.519 26 L N -0.426 120.365 121.223 -0.719 0.000 1.993 26 L HA -0.326 2.653 4.340 -2.268 0.000 0.206 26 L C 1.413 178.030 176.870 -0.423 0.000 1.074 26 L CA 2.806 57.035 54.840 -1.018 0.000 0.746 26 L CB -0.342 41.453 42.059 -0.440 0.000 0.896 26 L HN -0.766 7.204 8.230 -0.404 0.018 0.435 27 I N -1.017 119.402 120.570 -0.252 0.000 2.181 27 I HA -0.617 3.500 4.170 -0.089 0.000 0.247 27 I C 2.373 178.423 176.117 -0.112 0.000 1.081 27 I CA 4.047 65.264 61.300 -0.137 0.000 1.340 27 I CB -0.433 37.492 38.000 -0.126 0.000 1.036 27 I HN -0.167 7.880 8.210 -0.272 0.000 0.417 28 V N -2.723 117.114 119.914 -0.128 0.000 2.427 28 V HA -0.448 3.635 4.120 -0.062 0.000 0.248 28 V C 1.880 177.946 176.094 -0.047 0.000 1.051 28 V CA 3.129 65.387 62.300 -0.069 0.000 1.048 28 V CB -1.102 30.703 31.823 -0.030 0.000 0.666 28 V HN 0.211 8.287 8.190 -0.171 0.010 0.456 29 H N 0.161 119.123 119.070 -0.179 0.000 2.284 29 H HA -0.245 4.286 4.556 -0.042 0.000 0.304 29 H C 2.286 177.577 175.328 -0.061 0.000 1.069 29 H CA 3.405 59.393 56.048 -0.100 0.000 1.327 29 H CB 0.327 30.036 29.762 -0.088 0.000 1.387 29 H HN -0.436 7.658 8.280 -0.136 0.105 0.498 30 Q N -1.904 117.885 119.800 -0.019 0.000 2.315 30 Q HA -0.489 4.000 4.340 0.249 0.000 0.213 30 Q C 2.173 178.144 176.000 -0.048 0.000 0.994 30 Q CA 4.001 59.841 55.803 0.061 0.000 0.906 30 Q CB -0.542 28.259 28.738 0.106 0.000 0.918 30 Q HN 0.077 8.386 8.270 0.065 0.000 0.427 31 R N -2.818 117.617 120.500 -0.108 0.000 2.083 31 R HA -0.270 4.044 4.340 -0.043 0.000 0.237 31 R C 1.913 178.127 176.300 -0.144 0.000 1.137 31 R CA 2.358 58.404 56.100 -0.091 0.000 0.951 31 R CB -0.836 29.417 30.300 -0.078 0.000 0.851 31 R HN -0.133 7.915 8.270 -0.106 0.159 0.434 32 I N -5.695 114.703 120.570 -0.286 0.000 2.479 32 I HA -0.377 3.672 4.170 -0.201 0.000 0.258 32 I C 1.120 177.052 176.117 -0.308 0.000 1.165 32 I CA 2.559 63.660 61.300 -0.332 0.000 1.422 32 I CB -0.393 37.310 38.000 -0.495 0.000 1.087 32 I HN -0.061 7.852 8.210 -0.336 0.094 0.441 33 H N -0.053 118.941 119.070 -0.127 0.000 2.273 33 H HA -0.035 4.488 4.556 -0.056 0.000 0.317 33 H C 1.224 176.526 175.328 -0.043 0.000 1.062 33 H CA 1.128 57.134 56.048 -0.069 0.000 1.419 33 H CB 0.618 30.349 29.762 -0.051 0.000 1.442 33 H HN -0.439 7.502 8.280 -0.253 0.187 0.542 34 T N -0.315 114.305 114.554 0.109 0.000 2.701 34 T HA -0.307 4.072 4.350 0.049 0.000 0.354 34 T C 0.730 175.442 174.700 0.020 0.000 1.085 34 T CA 1.845 63.974 62.100 0.048 0.000 1.094 34 T CB 0.688 69.572 68.868 0.028 0.000 1.010 34 T HN -0.560 7.763 8.240 0.139 0.000 0.548 35 G N 1.359 110.167 108.800 0.012 0.000 2.164 35 G HA2 -0.174 3.787 3.960 0.002 0.000 0.212 35 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.212 35 G C -1.071 173.833 174.900 0.007 0.000 1.031 35 G CA -0.111 44.991 45.100 0.004 0.000 0.730 35 G HN 0.058 8.357 8.290 0.014 0.000 0.501 36 E N 0.380 120.587 120.200 0.012 0.000 2.751 36 E HA 0.153 4.509 4.350 0.010 0.000 0.219 36 E C -0.470 176.136 176.600 0.009 0.000 1.060 36 E CA -1.383 55.025 56.400 0.012 0.000 0.893 36 E CB -0.256 29.456 29.700 0.019 0.000 1.300 36 E HN 0.043 8.411 8.360 0.015 0.000 0.433 37 K N 3.175 123.578 120.400 0.006 0.000 2.286 37 K HA -0.124 4.198 4.320 0.004 0.000 0.256 37 K C 0.991 177.594 176.600 0.004 0.000 0.999 37 K CA 0.108 56.397 56.287 0.004 0.000 0.908 37 K CB 0.767 33.268 32.500 0.002 0.000 0.981 37 K HN 0.147 8.400 8.250 0.005 0.000 0.500 38 L N 1.418 122.643 121.223 0.004 0.000 2.127 38 L HA 0.099 4.442 4.340 0.004 0.000 0.203 38 L C 0.392 177.264 176.870 0.003 0.000 1.080 38 L CA 1.324 56.166 54.840 0.004 0.000 0.768 38 L CB 0.021 42.082 42.059 0.003 0.000 0.924 38 L HN -0.023 8.209 8.230 0.003 0.000 0.444 39 S N 1.225 116.926 115.700 0.002 0.000 2.887 39 S HA -0.147 4.324 4.470 0.002 0.000 0.337 39 S C -0.082 174.519 174.600 0.002 0.000 1.209 39 S CA 0.600 58.801 58.200 0.002 0.000 1.186 39 S CB -0.118 63.083 63.200 0.001 0.000 0.925 39 S HN -0.285 8.026 8.310 0.002 0.000 0.522 40 G N 5.290 114.091 108.800 0.002 0.000 2.623 40 G HA2 0.224 4.186 3.960 0.002 0.000 0.290 40 G HA3 0.224 4.186 3.960 0.003 0.000 0.290 40 G C -2.047 172.854 174.900 0.002 0.000 1.437 40 G CA -0.472 44.629 45.100 0.003 0.000 0.798 40 G HN -0.615 7.676 8.290 0.002 0.000 0.488 41 P HA -0.004 4.417 4.420 0.002 0.000 0.226 41 P C -0.050 177.252 177.300 0.002 0.000 1.153 41 P CA 0.594 63.696 63.100 0.002 0.000 0.777 41 P CB 0.421 32.122 31.700 0.002 0.000 0.794 42 S N -2.534 113.168 115.700 0.003 0.000 2.481 42 S HA 0.132 4.604 4.470 0.003 0.000 0.243 42 S C 0.997 175.599 174.600 0.003 0.000 1.152 42 S CA -1.059 57.143 58.200 0.003 0.000 1.168 42 S CB -0.299 62.903 63.200 0.004 0.000 0.835 42 S HN -0.528 7.732 8.310 0.003 0.052 0.474 43 S N 1.245 116.946 115.700 0.003 0.000 2.393 43 S HA -0.302 4.170 4.470 0.003 0.000 0.235 43 S C 0.761 175.363 174.600 0.003 0.000 1.061 43 S CA 2.073 60.275 58.200 0.003 0.000 1.129 43 S CB 0.189 63.390 63.200 0.002 0.000 1.011 43 S HN 0.008 8.242 8.310 0.003 0.078 0.436 44 G N 0.000 108.802 108.800 0.003 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 44 G CA 0.000 45.102 45.100 0.003 0.000 0.000 44 G HN 0.000 8.291 8.290 0.002 0.000 0.000