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 2em1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKP YSCNECGKAF TFKSQLIVHK GVHTGVKPSG 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 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 2.494 118.192 115.700 -0.003 0.000 2.642 2 S HA 0.254 4.720 4.470 -0.006 0.000 0.309 2 S C -0.525 174.069 174.600 -0.010 0.000 1.125 2 S CA -0.554 57.642 58.200 -0.006 0.000 1.055 2 S CB 0.375 63.572 63.200 -0.005 0.000 1.157 2 S HN -0.145 8.164 8.310 -0.002 0.000 0.513 3 S N 4.978 120.671 115.700 -0.013 0.000 2.614 3 S HA 0.318 4.774 4.470 -0.023 0.000 0.275 3 S C -0.399 174.186 174.600 -0.024 0.000 1.161 3 S CA 0.354 58.542 58.200 -0.020 0.000 0.969 3 S CB 1.227 64.415 63.200 -0.019 0.000 1.059 3 S HN -0.144 8.159 8.310 -0.011 0.000 0.482 4 G N 3.840 112.620 108.800 -0.032 0.000 4.373 4 G HA2 -0.180 3.756 3.960 -0.039 0.000 0.195 4 G HA3 -0.180 3.764 3.960 -0.026 0.000 0.195 4 G C -0.763 174.115 174.900 -0.037 0.000 1.377 4 G CA 0.415 45.495 45.100 -0.034 0.000 0.858 4 G HN 0.152 8.420 8.290 -0.037 0.000 0.307 5 S N 1.609 117.291 115.700 -0.030 0.000 2.575 5 S HA -0.049 4.405 4.470 -0.027 0.000 0.295 5 S C -0.705 173.873 174.600 -0.038 0.000 1.267 5 S CA 0.524 58.707 58.200 -0.029 0.000 1.074 5 S CB 0.469 63.656 63.200 -0.022 0.000 0.829 5 S HN -0.262 8.032 8.310 -0.025 0.000 0.497 6 S N 3.654 119.331 115.700 -0.039 0.000 2.619 6 S HA 0.221 4.662 4.470 -0.048 0.000 0.280 6 S C 0.363 174.941 174.600 -0.038 0.000 1.150 6 S CA -0.217 57.955 58.200 -0.047 0.000 0.978 6 S CB 1.520 64.681 63.200 -0.065 0.000 1.041 6 S HN -0.145 8.145 8.310 -0.034 0.000 0.485 7 G N 4.927 113.707 108.800 -0.034 0.000 2.629 7 G HA2 -0.003 3.942 3.960 -0.025 0.000 0.213 7 G HA3 -0.003 3.941 3.960 -0.025 0.000 0.213 7 G C -0.610 174.271 174.900 -0.030 0.000 1.425 7 G CA 0.150 45.233 45.100 -0.028 0.000 0.929 7 G HN 0.138 8.406 8.290 -0.035 0.000 0.527 8 E N 0.750 120.931 120.200 -0.031 0.000 2.290 8 E HA 0.173 4.504 4.350 -0.032 0.000 0.274 8 E C -1.536 175.047 176.600 -0.028 0.000 0.889 8 E CA -0.282 56.099 56.400 -0.031 0.000 0.760 8 E CB 1.587 31.268 29.700 -0.032 0.000 1.206 8 E HN 0.053 8.395 8.360 -0.030 0.000 0.419 9 K N 4.505 124.893 120.400 -0.020 0.000 2.637 9 K HA 0.359 4.693 4.320 0.023 0.000 0.248 9 K C -2.147 174.457 176.600 0.007 0.000 0.971 9 K CA -1.754 54.544 56.287 0.018 0.000 0.858 9 K CB 1.245 33.765 32.500 0.034 0.000 1.170 9 K HN 0.234 8.468 8.250 -0.027 0.000 0.443 10 P HA -0.026 4.273 4.420 -0.201 0.000 0.239 10 P C -1.635 175.378 177.300 -0.479 0.000 1.184 10 P CA 0.578 63.518 63.100 -0.266 0.000 0.760 10 P CB 0.215 31.691 31.700 -0.374 0.000 0.884 11 Y N -0.233 120.096 120.300 0.048 0.000 2.327 11 Y HA 0.135 4.738 4.550 0.088 0.000 0.325 11 Y C -2.254 173.749 175.900 0.172 0.000 0.999 11 Y CA -1.352 56.816 58.100 0.112 0.000 1.195 11 Y CB 0.820 39.367 38.460 0.145 0.000 1.132 11 Y HN -0.706 7.579 8.280 0.205 0.118 0.455 12 S N 1.749 117.594 115.700 0.243 0.000 2.548 12 S HA 0.439 5.165 4.470 0.249 -0.106 0.286 12 S C -1.334 173.399 174.600 0.222 0.000 1.098 12 S CA -1.809 56.514 58.200 0.204 0.000 0.930 12 S CB 2.981 66.229 63.200 0.080 0.000 1.070 12 S HN 0.052 8.465 8.310 0.171 0.000 0.480 13 C N 1.914 121.368 119.300 0.255 0.000 2.595 13 C HA 0.183 4.808 4.460 0.275 0.000 0.384 13 C C -0.135 174.943 174.990 0.146 0.000 1.289 13 C CA 0.019 59.201 59.018 0.272 0.000 2.372 13 C CB 0.621 28.642 27.740 0.468 0.000 2.593 13 C HN 0.660 8.888 8.230 0.230 0.140 0.639 14 N N 2.132 120.891 118.700 0.098 0.000 2.474 14 N HA 0.007 4.770 4.740 0.037 0.000 0.224 14 N C 0.542 176.038 175.510 -0.024 0.000 1.092 14 N CA 1.240 54.310 53.050 0.034 0.000 0.844 14 N CB 1.441 39.944 38.487 0.026 0.000 1.381 14 N HN 0.419 8.865 8.380 0.110 0.000 0.458 15 E N -0.335 119.804 120.200 -0.102 0.000 2.005 15 E HA -0.308 3.943 4.350 -0.165 0.000 0.198 15 E C 1.127 177.597 176.600 -0.217 0.000 1.010 15 E CA 2.283 58.529 56.400 -0.256 0.000 0.825 15 E CB 0.171 29.490 29.700 -0.636 0.000 0.769 15 E HN 0.320 8.638 8.360 -0.069 0.000 0.456 16 C N -5.803 113.363 119.300 -0.224 0.000 2.525 16 C HA 0.349 4.793 4.460 -0.027 0.000 0.291 16 C C 0.022 175.060 174.990 0.079 0.000 1.351 16 C CA -0.485 58.528 59.018 -0.009 0.000 1.771 16 C CB 2.002 29.838 27.740 0.160 0.000 2.177 16 C HN -0.231 7.803 8.230 -0.327 0.000 0.510 17 G N 1.920 110.801 108.800 0.134 0.000 3.444 17 G HA2 -0.243 3.942 3.960 0.086 0.000 0.685 17 G HA3 -0.243 3.753 3.960 0.060 0.000 0.685 17 G C -2.499 172.455 174.900 0.089 0.000 1.145 17 G CA -0.287 44.873 45.100 0.099 0.000 0.973 17 G HN -0.679 7.722 8.290 0.185 0.000 0.525 18 K N 2.194 122.612 120.400 0.031 0.000 2.735 18 K HA 0.108 4.319 4.320 -0.183 0.000 0.295 18 K C -2.380 174.105 176.600 -0.192 0.000 1.052 18 K CA -0.562 55.626 56.287 -0.164 0.000 0.853 18 K CB 2.229 34.487 32.500 -0.404 0.000 1.535 18 K HN -0.226 8.064 8.250 0.067 0.000 0.383 19 A N -0.998 121.522 122.820 -0.500 0.000 2.423 19 A HA 0.852 5.253 4.320 -0.074 -0.125 0.304 19 A C -1.669 175.430 177.584 -0.807 0.000 1.104 19 A CA -0.943 50.875 52.037 -0.365 0.000 0.757 19 A CB 2.914 21.782 19.000 -0.220 0.000 1.313 19 A HN 0.091 7.816 8.150 -0.708 0.000 0.423 20 F N -1.957 118.017 119.950 0.041 0.000 2.650 20 F HA 0.179 4.718 4.527 0.020 0.000 0.310 20 F C -0.279 175.573 175.800 0.088 0.000 1.112 20 F CA 0.105 58.135 58.000 0.050 0.000 0.986 20 F CB 4.164 43.190 39.000 0.044 0.000 1.285 20 F HN 0.756 9.078 8.300 0.154 0.070 0.440 21 T N 2.832 117.502 114.554 0.192 0.000 2.896 21 T HA -0.146 4.226 4.350 0.036 0.000 0.263 21 T C -0.271 174.317 174.700 -0.186 0.000 1.050 21 T CA 2.644 64.750 62.100 0.008 0.000 1.140 21 T CB 0.489 69.312 68.868 -0.076 0.000 0.877 21 T HN 0.193 8.561 8.240 0.213 0.000 0.457 22 F N -1.279 118.633 119.950 -0.063 0.000 2.507 22 F HA 0.212 4.469 4.527 -0.450 0.000 0.327 22 F C 0.396 175.716 175.800 -0.800 0.000 1.068 22 F CA -1.413 56.353 58.000 -0.390 0.000 0.965 22 F CB 2.556 41.441 39.000 -0.192 0.000 1.192 22 F HN -0.498 8.155 8.300 0.207 -0.229 0.476 23 K N 3.422 123.222 120.400 -1.000 0.000 1.991 23 K HA -0.392 3.339 4.320 -0.982 0.000 0.212 23 K C 1.073 177.489 176.600 -0.306 0.000 1.049 23 K CA 4.432 60.251 56.287 -0.779 0.000 0.932 23 K CB -0.482 31.800 32.500 -0.364 0.000 0.717 23 K HN 0.502 8.276 8.250 -0.792 0.000 0.441 24 S N -1.180 114.405 115.700 -0.191 0.000 2.393 24 S HA -0.395 3.998 4.470 -0.127 0.000 0.235 24 S C 1.823 176.310 174.600 -0.189 0.000 1.061 24 S CA 3.379 61.490 58.200 -0.148 0.000 1.129 24 S CB -1.124 61.999 63.200 -0.127 0.000 1.011 24 S HN 0.060 8.271 8.310 -0.164 0.000 0.436 25 Q N -0.556 119.143 119.800 -0.168 0.000 2.173 25 Q HA -0.287 3.971 4.340 -0.137 0.000 0.208 25 Q C 2.620 178.172 176.000 -0.748 0.000 0.989 25 Q CA 2.771 58.444 55.803 -0.217 0.000 0.872 25 Q CB -0.505 28.281 28.738 0.080 0.000 0.909 25 Q HN 0.336 8.550 8.270 -0.093 0.000 0.420 26 L N -0.722 120.036 121.223 -0.776 0.000 2.131 26 L HA -0.149 2.900 4.340 -2.151 0.000 0.206 26 L C 1.241 177.871 176.870 -0.401 0.000 1.087 26 L CA 2.537 56.812 54.840 -0.941 0.000 0.767 26 L CB -0.188 41.703 42.059 -0.279 0.000 0.917 26 L HN -0.003 7.822 8.230 -0.447 0.137 0.441 27 I N -0.938 119.486 120.570 -0.242 0.000 2.264 27 I HA -0.499 3.626 4.170 -0.075 0.000 0.248 27 I C 2.398 178.436 176.117 -0.131 0.000 1.111 27 I CA 2.647 63.871 61.300 -0.127 0.000 1.382 27 I CB -1.719 36.225 38.000 -0.093 0.000 1.060 27 I HN -0.011 7.952 8.210 -0.249 0.097 0.418 28 V N -0.591 119.224 119.914 -0.165 0.000 2.307 28 V HA -0.577 3.485 4.120 -0.097 0.000 0.245 28 V C 1.741 177.770 176.094 -0.109 0.000 1.045 28 V CA 4.417 66.646 62.300 -0.118 0.000 1.024 28 V CB -0.321 31.446 31.823 -0.093 0.000 0.651 28 V HN -0.031 8.022 8.190 -0.211 0.010 0.449 29 H N -1.210 117.716 119.070 -0.241 0.000 2.457 29 H HA -0.195 4.318 4.556 -0.072 0.000 0.294 29 H C 2.525 177.767 175.328 -0.143 0.000 1.064 29 H CA 2.980 58.950 56.048 -0.130 0.000 1.330 29 H CB 0.082 29.840 29.762 -0.007 0.000 1.395 29 H HN -0.731 7.418 8.280 -0.219 0.000 0.541 30 K N -0.403 119.891 120.400 -0.177 0.000 2.228 30 K HA -0.077 4.228 4.320 -0.025 0.000 0.202 30 K C 2.210 178.692 176.600 -0.196 0.000 1.051 30 K CA 2.416 58.642 56.287 -0.101 0.000 0.960 30 K CB 0.017 32.549 32.500 0.054 0.000 0.743 30 K HN -0.065 7.993 8.250 -0.101 0.132 0.458 31 G N -1.468 107.223 108.800 -0.182 0.000 2.485 31 G HA2 -0.216 3.689 3.960 -0.091 0.000 0.221 31 G HA3 -0.216 3.671 3.960 -0.122 0.000 0.221 31 G C 0.428 175.206 174.900 -0.204 0.000 1.115 31 G CA 2.063 47.076 45.100 -0.145 0.000 0.751 31 G HN -0.280 7.786 8.290 -0.161 0.127 0.567 32 V N -2.869 116.819 119.914 -0.377 0.000 2.594 32 V HA -0.320 3.659 4.120 -0.235 0.000 0.253 32 V C 0.514 176.395 176.094 -0.355 0.000 1.069 32 V CA 2.493 64.550 62.300 -0.405 0.000 1.082 32 V CB -0.043 31.449 31.823 -0.551 0.000 0.680 32 V HN -0.942 6.939 8.190 -0.458 0.034 0.469 33 H N -2.487 116.521 119.070 -0.103 0.000 2.316 33 H HA 0.125 4.649 4.556 -0.052 0.000 0.314 33 H C 0.710 176.013 175.328 -0.041 0.000 1.057 33 H CA 1.512 57.522 56.048 -0.064 0.000 1.402 33 H CB 0.247 29.973 29.762 -0.060 0.000 1.443 33 H HN -0.234 7.534 8.280 -0.607 0.148 0.559 34 T N 1.993 116.598 114.554 0.085 0.000 2.867 34 T HA -0.174 4.204 4.350 0.047 0.000 0.297 34 T C 0.298 175.000 174.700 0.004 0.000 0.989 34 T CA 2.000 64.123 62.100 0.038 0.000 1.159 34 T CB 0.249 69.133 68.868 0.027 0.000 0.928 34 T HN -0.617 7.681 8.240 0.096 0.000 0.538 35 G N 7.688 116.492 108.800 0.007 0.000 2.330 35 G HA2 -0.239 3.721 3.960 0.001 0.000 0.239 35 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.239 35 G C -0.132 174.761 174.900 -0.013 0.000 0.818 35 G CA 0.518 45.616 45.100 -0.003 0.000 1.189 35 G HN 0.356 8.655 8.290 0.016 0.000 0.337 36 V N -5.412 114.497 119.914 -0.007 0.000 3.602 36 V HA 0.024 4.127 4.120 -0.028 0.000 0.289 36 V C -0.788 175.298 176.094 -0.014 0.000 1.265 36 V CA -0.366 61.925 62.300 -0.014 0.000 1.202 36 V CB -1.043 30.778 31.823 -0.004 0.000 1.012 36 V HN 0.038 8.229 8.190 0.001 0.000 0.431 37 K N 0.290 120.683 120.400 -0.012 0.000 2.523 37 K HA 0.367 4.680 4.320 -0.012 0.000 0.257 37 K C -2.210 174.383 176.600 -0.012 0.000 0.932 37 K CA -2.350 53.930 56.287 -0.011 0.000 0.812 37 K CB 2.395 34.891 32.500 -0.006 0.000 1.326 37 K HN -0.754 7.363 8.250 -0.012 0.125 0.433 38 P HA 0.023 4.435 4.420 -0.014 0.000 0.239 38 P C -0.366 176.929 177.300 -0.009 0.000 1.184 38 P CA 0.386 63.479 63.100 -0.012 0.000 0.760 38 P CB 0.381 32.074 31.700 -0.012 0.000 0.884 39 S N 0.995 116.691 115.700 -0.007 0.000 3.864 39 S HA -0.074 4.392 4.470 -0.005 0.000 0.202 39 S C 0.429 175.026 174.600 -0.005 0.000 1.402 39 S CA 0.091 58.287 58.200 -0.005 0.000 1.072 39 S CB -1.964 61.234 63.200 -0.004 0.000 1.383 39 S HN -0.078 8.130 8.310 -0.007 0.098 0.458 40 G N 1.967 110.763 108.800 -0.006 0.000 2.566 40 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.308 40 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.308 40 G C -2.673 172.225 174.900 -0.004 0.000 1.317 40 G CA -0.406 44.690 45.100 -0.006 0.000 0.930 40 G HN -0.167 8.026 8.290 -0.007 0.092 0.547 41 P HA 0.062 4.481 4.420 -0.001 0.000 0.269 41 P C -0.714 176.586 177.300 -0.000 0.000 1.263 41 P CA -0.179 62.921 63.100 -0.001 0.000 0.813 41 P CB -0.003 31.697 31.700 -0.000 0.000 0.868 42 S N 3.655 119.356 115.700 0.001 0.000 2.390 42 S HA -0.372 4.098 4.470 0.000 0.000 0.234 42 S C 0.715 175.316 174.600 0.002 0.000 1.063 42 S CA 1.757 59.957 58.200 0.001 0.000 1.108 42 S CB -0.036 63.166 63.200 0.003 0.000 0.975 42 S HN 0.152 8.462 8.310 0.000 0.000 0.442 43 S N 0.351 116.053 115.700 0.002 0.000 2.689 43 S HA 0.115 4.586 4.470 0.002 0.000 0.306 43 S C -0.182 174.420 174.600 0.002 0.000 1.104 43 S CA -0.424 57.777 58.200 0.002 0.000 0.973 43 S CB 1.684 64.886 63.200 0.003 0.000 1.121 43 S HN -0.298 8.018 8.310 0.003 -0.005 0.523 44 G N 0.000 108.801 108.800 0.002 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 45.101 45.100 0.002 0.000 0.000 44 G HN 0.000 8.291 8.290 0.002 0.000 0.000