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 2d49_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcATAWSSS SVYTNGGTVS YNGRNYTAKW WTQNERPGTS DVWADKGAcG DATA SEQUENCE TGS 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 A HA 0.000 4.322 4.320 0.003 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 T N 2.729 117.285 114.554 0.004 0.000 2.771 2 T HA 0.235 4.592 4.350 0.011 0.000 0.281 2 T C -1.975 172.729 174.700 0.007 0.000 0.982 2 T CA -0.318 61.786 62.100 0.007 0.000 0.978 2 T CB 0.315 69.186 68.868 0.005 0.000 0.930 2 T HN -0.181 8.060 8.240 0.001 0.000 0.447 3 c N 5.409 124.018 118.600 0.014 0.000 3.198 3 c HA 0.056 4.633 4.570 0.012 0.000 0.438 3 c C -1.796 172.313 174.090 0.032 0.000 0.952 3 c CA -0.638 55.701 56.329 0.017 0.000 1.216 3 c CB 1.285 43.801 42.510 0.010 0.000 1.594 3 c HN 0.567 8.809 8.230 0.019 0.000 0.598 4 A N 6.544 129.389 122.820 0.041 0.000 2.425 4 A HA 0.009 4.370 4.320 0.068 0.000 0.242 4 A C -0.825 176.799 177.584 0.067 0.000 1.077 4 A CA 0.380 52.456 52.037 0.063 0.000 0.781 4 A CB 0.953 20.000 19.000 0.078 0.000 1.020 4 A HN 0.324 8.722 8.150 0.034 -0.227 0.494 5 T N 0.720 115.327 114.554 0.087 0.000 2.908 5 T HA -0.239 4.152 4.350 0.068 0.000 0.301 5 T C -0.101 174.657 174.700 0.097 0.000 1.019 5 T CA 0.030 62.184 62.100 0.090 0.000 1.152 5 T CB 0.842 69.778 68.868 0.113 0.000 0.966 5 T HN 0.166 8.467 8.240 0.102 0.000 0.540 6 A N 7.159 130.033 122.820 0.091 0.000 2.586 6 A HA -0.292 4.307 4.320 0.156 -0.186 0.231 6 A C -0.040 177.644 177.584 0.167 0.000 1.055 6 A CA 0.631 52.750 52.037 0.137 0.000 0.756 6 A CB 0.321 19.390 19.000 0.114 0.000 0.988 6 A HN 0.111 8.303 8.150 0.070 0.000 0.509 7 W N 5.132 126.429 121.300 -0.005 0.000 2.293 7 W HA -0.327 4.165 4.660 -0.280 0.000 0.342 7 W C -1.274 175.272 176.519 0.045 0.000 1.274 7 W CA 2.097 59.353 57.345 -0.148 0.000 1.290 7 W CB 0.561 29.765 29.460 -0.427 0.000 1.176 7 W HN -0.376 8.048 8.180 0.408 0.000 0.570 8 S N 7.554 122.779 115.700 -0.791 0.000 2.733 8 S HA 0.244 4.280 4.470 -0.723 0.000 0.294 8 S C -0.056 173.863 174.600 -1.134 0.000 1.149 8 S CA -1.139 56.590 58.200 -0.785 0.000 1.034 8 S CB 1.941 64.964 63.200 -0.296 0.000 1.015 8 S HN 0.239 8.164 8.310 -0.642 0.000 0.486 9 S N 6.041 120.962 115.700 -1.298 0.000 2.474 9 S HA -0.203 3.843 4.470 -0.707 0.000 0.235 9 S C 0.355 174.753 174.600 -0.337 0.000 0.997 9 S CA 2.414 60.155 58.200 -0.765 0.000 0.949 9 S CB -0.070 62.873 63.200 -0.429 0.000 0.766 9 S HN 0.523 8.100 8.310 -1.221 0.000 0.517 10 S N -0.749 114.759 115.700 -0.319 0.000 2.618 10 S HA 0.116 4.498 4.470 -0.147 0.000 0.242 10 S C -0.730 173.740 174.600 -0.216 0.000 0.972 10 S CA -0.174 57.907 58.200 -0.198 0.000 1.004 10 S CB -0.083 63.026 63.200 -0.152 0.000 0.778 10 S HN -0.462 7.566 8.310 -0.391 0.048 0.459 11 S N 0.835 116.362 115.700 -0.288 0.000 2.609 11 S HA 0.115 4.405 4.470 -0.301 0.000 0.250 11 S C -1.477 172.828 174.600 -0.492 0.000 1.112 11 S CA 0.138 58.109 58.200 -0.380 0.000 1.102 11 S CB 1.562 64.492 63.200 -0.450 0.000 1.124 11 S HN -0.696 7.323 8.310 -0.309 0.105 0.460 12 V N 6.004 125.685 119.914 -0.389 0.000 2.599 12 V HA -0.178 3.808 4.120 -0.223 0.000 0.300 12 V C -0.820 174.948 176.094 -0.543 0.000 1.034 12 V CA 0.947 62.993 62.300 -0.422 0.000 1.115 12 V CB 0.621 32.092 31.823 -0.587 0.000 0.934 12 V HN 0.078 8.082 8.190 -0.309 0.000 0.485 13 Y N 7.967 128.152 120.300 -0.190 0.000 2.568 13 Y HA 0.337 4.852 4.550 -0.058 0.000 0.327 13 Y C -1.179 174.586 175.900 -0.224 0.000 1.163 13 Y CA -1.172 56.889 58.100 -0.066 0.000 1.219 13 Y CB 3.119 41.767 38.460 0.313 0.000 1.308 13 Y HN 0.114 8.445 8.280 0.084 0.000 0.503 14 T N -5.927 108.678 114.554 0.085 0.000 2.647 14 T HA 0.143 4.708 4.350 0.091 -0.161 0.295 14 T C -1.121 173.618 174.700 0.064 0.000 1.126 14 T CA -2.362 59.788 62.100 0.083 0.000 1.040 14 T CB 1.855 70.820 68.868 0.161 0.000 1.472 14 T HN 0.067 8.432 8.240 0.209 0.000 0.500 15 N N 0.620 119.387 118.700 0.112 0.000 2.359 15 N HA -0.607 4.135 4.740 -0.040 -0.026 0.261 15 N C 0.870 176.401 175.510 0.034 0.000 1.267 15 N CA 2.526 55.603 53.050 0.045 0.000 0.864 15 N CB -0.232 38.312 38.487 0.095 0.000 1.063 15 N HN 0.253 8.752 8.380 0.198 0.000 0.474 16 G N 5.631 114.425 108.800 -0.010 0.000 2.284 16 G HA2 -0.369 3.599 3.960 0.013 0.000 0.230 16 G HA3 -0.369 3.620 3.960 0.048 0.000 0.230 16 G C -0.629 174.317 174.900 0.076 0.000 1.021 16 G CA -0.171 44.946 45.100 0.029 0.000 0.619 16 G HN -0.033 8.215 8.290 -0.070 0.000 0.510 17 G N 1.586 110.449 108.800 0.106 0.000 2.254 17 G HA2 -0.243 3.892 3.960 0.290 0.000 0.253 17 G HA3 -0.243 3.991 3.960 0.387 -0.041 0.253 17 G C -2.088 172.992 174.900 0.301 0.000 1.246 17 G CA 0.825 46.084 45.100 0.266 0.000 0.946 17 G HN -0.036 8.086 8.290 0.066 0.207 0.474 18 T N 4.691 119.425 114.554 0.300 0.000 2.888 18 T HA 0.872 5.635 4.350 0.411 -0.167 0.284 18 T C -0.625 174.183 174.700 0.180 0.000 1.017 18 T CA -1.156 61.111 62.100 0.279 0.000 1.022 18 T CB 3.181 72.150 68.868 0.168 0.000 1.013 18 T HN -0.502 7.904 8.240 0.275 0.000 0.465 19 V N -1.528 118.438 119.914 0.086 0.000 3.112 19 V HA 0.746 5.015 4.120 0.036 -0.128 0.310 19 V C -2.337 173.778 176.094 0.035 0.000 1.364 19 V CA -3.335 58.943 62.300 -0.036 0.000 1.058 19 V CB 4.080 35.695 31.823 -0.347 0.000 1.079 19 V HN 0.861 9.152 8.190 0.169 0.000 0.463 20 S N -2.274 113.472 115.700 0.077 0.000 2.536 20 S HA 0.717 5.466 4.470 0.104 -0.217 0.298 20 S C -1.527 173.232 174.600 0.265 0.000 1.083 20 S CA -1.588 56.686 58.200 0.123 0.000 0.995 20 S CB 3.033 66.273 63.200 0.066 0.000 1.058 20 S HN -0.211 8.055 8.310 0.076 0.089 0.488 21 Y N 1.442 121.801 120.300 0.098 0.000 2.527 21 Y HA -0.074 4.514 4.550 0.063 0.000 0.328 21 Y C -1.390 174.591 175.900 0.135 0.000 1.216 21 Y CA 1.166 59.334 58.100 0.114 0.000 1.152 21 Y CB 3.217 41.722 38.460 0.074 0.000 1.342 21 Y HN 0.788 9.076 8.280 0.198 0.111 0.465 22 N N 5.528 124.189 118.700 -0.065 0.000 2.741 22 N HA -0.397 4.293 4.740 -0.082 0.000 0.251 22 N C -0.296 175.210 175.510 -0.006 0.000 1.112 22 N CA 0.836 53.892 53.050 0.009 0.000 0.750 22 N CB -0.484 38.112 38.487 0.182 0.000 1.119 22 N HN 0.785 8.869 8.380 -0.493 0.000 0.561 23 G N -6.355 102.425 108.800 -0.035 0.000 2.199 23 G HA2 -0.522 3.413 3.960 -0.041 0.000 0.254 23 G HA3 -0.522 3.416 3.960 -0.035 0.000 0.254 23 G C -0.507 174.371 174.900 -0.037 0.000 0.982 23 G CA 0.243 45.321 45.100 -0.035 0.000 0.632 23 G HN 0.398 8.608 8.290 -0.059 0.045 0.529 24 R N -0.374 120.100 120.500 -0.043 0.000 2.981 24 R HA 0.635 4.992 4.340 -0.101 -0.078 0.228 24 R C -1.618 174.602 176.300 -0.134 0.000 1.421 24 R CA -2.221 53.804 56.100 -0.126 0.000 1.073 24 R CB 2.103 32.258 30.300 -0.242 0.000 1.568 24 R HN -0.106 7.966 8.270 0.002 0.199 0.514 25 N N -1.322 117.243 118.700 -0.225 0.000 2.346 25 N HA 0.608 5.480 4.740 -0.033 -0.152 0.289 25 N C -1.603 173.764 175.510 -0.238 0.000 1.027 25 N CA -0.371 52.599 53.050 -0.135 0.000 0.864 25 N CB 3.748 42.206 38.487 -0.049 0.000 1.370 25 N HN -0.107 8.113 8.380 -0.267 0.000 0.481 26 Y N 2.980 123.294 120.300 0.024 0.000 2.420 26 Y HA 0.256 5.047 4.550 0.133 -0.161 0.334 26 Y C -0.467 175.663 175.900 0.384 0.000 1.094 26 Y CA -0.953 57.228 58.100 0.135 0.000 1.126 26 Y CB 3.365 41.822 38.460 -0.006 0.000 1.217 26 Y HN 0.705 8.970 8.280 0.152 0.106 0.462 27 T N 5.043 119.937 114.554 0.566 0.000 2.840 27 T HA 0.586 5.407 4.350 0.493 -0.175 0.287 27 T C -0.994 173.669 174.700 -0.060 0.000 0.991 27 T CA -1.020 61.278 62.100 0.331 0.000 0.964 27 T CB 2.001 70.940 68.868 0.118 0.000 0.954 27 T HN 0.752 9.158 8.240 0.468 0.115 0.438 28 A N 7.579 129.968 122.820 -0.718 0.000 2.310 28 A HA 0.392 4.256 4.320 -1.159 -0.239 0.260 28 A C -0.443 176.831 177.584 -0.517 0.000 1.112 28 A CA -0.849 50.550 52.037 -1.063 0.000 0.804 28 A CB 1.143 19.292 19.000 -1.419 0.000 1.081 28 A HN 0.649 8.415 8.150 -0.639 0.000 0.499 29 K N -1.048 119.015 120.400 -0.561 0.000 2.399 29 K HA 0.176 4.281 4.320 -0.360 0.000 0.196 29 K C -1.403 175.001 176.600 -0.328 0.000 1.103 29 K CA 1.103 57.065 56.287 -0.542 0.000 0.986 29 K CB 1.828 33.797 32.500 -0.886 0.000 0.952 29 K HN 0.440 8.297 8.250 -0.655 0.000 0.541 30 W N -4.997 116.230 121.300 -0.121 0.000 2.799 30 W HA 0.145 4.874 4.660 0.017 -0.059 0.416 30 W C -1.530 175.009 176.519 0.034 0.000 1.108 30 W CA -3.647 53.693 57.345 -0.008 0.000 1.169 30 W CB -0.098 29.381 29.460 0.032 0.000 1.471 30 W HN -0.886 7.172 8.180 -0.204 0.000 0.586 31 W N 5.176 126.628 121.300 0.252 0.000 2.385 31 W HA -0.229 4.682 4.660 0.132 -0.172 0.336 31 W C -1.141 175.451 176.519 0.120 0.000 1.351 31 W CA 1.212 58.628 57.345 0.118 0.000 1.295 31 W CB -0.027 29.445 29.460 0.020 0.000 1.239 31 W HN 0.006 8.518 8.180 0.554 0.000 0.565 32 T N 7.956 122.397 114.554 -0.188 0.000 3.041 32 T HA 0.276 4.719 4.350 0.155 0.000 0.321 32 T C -2.039 172.616 174.700 -0.074 0.000 1.184 32 T CA -0.787 61.320 62.100 0.012 0.000 1.050 32 T CB 2.583 71.524 68.868 0.121 0.000 1.159 32 T HN 0.822 8.751 8.240 -0.518 0.000 0.469 33 Q N 4.948 124.797 119.800 0.082 0.000 2.189 33 Q HA 0.191 4.524 4.340 -0.011 0.000 0.193 33 Q C -0.600 175.551 176.000 0.252 0.000 1.034 33 Q CA -0.917 54.951 55.803 0.108 0.000 1.062 33 Q CB 1.752 30.582 28.738 0.153 0.000 1.118 33 Q HN 0.430 8.793 8.270 0.155 0.000 0.569 34 N N -0.660 118.183 118.700 0.237 0.000 2.355 34 N HA -0.293 4.777 4.740 0.550 0.000 0.282 34 N C -0.606 175.165 175.510 0.435 0.000 1.374 34 N CA 1.265 54.552 53.050 0.395 0.000 0.929 34 N CB -0.150 38.474 38.487 0.228 0.000 1.278 34 N HN 0.175 8.643 8.380 0.147 0.000 0.491 35 E N 2.339 122.846 120.200 0.512 0.000 2.343 35 E HA 0.014 4.418 4.350 0.090 0.000 0.278 35 E C -1.417 174.935 176.600 -0.413 0.000 0.910 35 E CA -1.818 54.654 56.400 0.120 0.000 0.757 35 E CB 3.820 33.614 29.700 0.156 0.000 1.218 35 E HN -0.439 8.408 8.360 0.811 0.000 0.435 36 R N 3.866 124.044 120.500 -0.536 0.000 2.446 36 R HA 0.080 3.518 4.340 -1.504 0.000 0.325 36 R C -1.258 174.546 176.300 -0.826 0.000 0.997 36 R CA -1.365 54.197 56.100 -0.895 0.000 1.010 36 R CB 0.007 29.989 30.300 -0.531 0.000 0.946 36 R HN 0.305 8.402 8.270 -0.288 0.000 0.422 37 P HA -0.018 4.040 4.420 -0.604 0.000 0.271 37 P C 0.075 176.733 177.300 -1.070 0.000 1.218 37 P CA -0.046 62.347 63.100 -1.178 0.000 0.780 37 P CB 0.615 31.188 31.700 -1.879 0.000 0.901 38 G N 3.870 112.250 108.800 -0.700 0.000 2.336 38 G HA2 -0.333 3.660 3.960 0.055 0.000 0.233 38 G HA3 -0.333 3.368 3.960 -0.432 0.000 0.233 38 G C 0.487 175.311 174.900 -0.127 0.000 1.053 38 G CA 1.140 46.044 45.100 -0.327 0.000 0.625 38 G HN 0.128 8.201 8.290 -0.361 0.000 0.511 39 T N 2.042 116.477 114.554 -0.198 0.000 3.043 39 T HA -0.064 4.243 4.350 -0.071 0.000 0.263 39 T C -0.158 174.506 174.700 -0.059 0.000 1.094 39 T CA 1.972 64.005 62.100 -0.112 0.000 1.127 39 T CB 0.564 69.347 68.868 -0.141 0.000 0.905 39 T HN -0.267 7.672 8.240 -0.327 0.104 0.490 40 S N -0.015 115.656 115.700 -0.049 0.000 2.532 40 S HA 0.161 4.635 4.470 0.008 0.000 0.301 40 S C 0.047 174.663 174.600 0.027 0.000 1.083 40 S CA -1.598 56.606 58.200 0.006 0.000 1.025 40 S CB 1.914 65.132 63.200 0.030 0.000 1.056 40 S HN -0.606 7.621 8.310 -0.088 0.030 0.494 41 D N 6.200 126.616 120.400 0.026 0.000 2.271 41 D HA -0.209 4.433 4.640 0.004 0.000 0.207 41 D C 0.959 177.231 176.300 -0.047 0.000 0.983 41 D CA 2.171 56.172 54.000 0.001 0.000 0.878 41 D CB -0.394 40.407 40.800 0.002 0.000 0.920 41 D HN 0.524 8.914 8.370 0.034 0.000 0.479 42 V N -2.184 117.718 119.914 -0.020 0.000 2.252 42 V HA -0.278 3.719 4.120 -0.204 0.000 0.249 42 V C -0.019 175.890 176.094 -0.307 0.000 1.056 42 V CA 3.376 65.592 62.300 -0.140 0.000 1.022 42 V CB 0.324 32.129 31.823 -0.030 0.000 0.641 42 V HN -0.182 7.991 8.190 0.042 0.042 0.445 43 W N -4.080 117.170 121.300 -0.083 0.000 2.391 43 W HA 0.003 4.769 4.660 -0.042 -0.132 0.311 43 W C -1.968 174.577 176.519 0.042 0.000 1.087 43 W CA -1.031 56.272 57.345 -0.070 0.000 1.209 43 W CB 1.277 30.595 29.460 -0.238 0.000 1.273 43 W HN -0.715 7.536 8.180 0.119 0.000 0.482 44 A N 3.423 126.457 122.820 0.357 0.000 2.393 44 A HA 0.481 4.980 4.320 0.298 0.000 0.306 44 A C -1.596 176.119 177.584 0.218 0.000 1.050 44 A CA -1.814 50.379 52.037 0.260 0.000 0.724 44 A CB 3.208 22.251 19.000 0.071 0.000 1.248 44 A HN 0.083 8.430 8.150 0.328 0.000 0.424 45 D N 2.669 123.093 120.400 0.040 0.000 2.412 45 D HA -0.143 4.391 4.640 -0.525 -0.209 0.257 45 D C -0.186 176.046 176.300 -0.112 0.000 1.217 45 D CA 0.621 54.465 54.000 -0.261 0.000 0.897 45 D CB -0.596 40.014 40.800 -0.318 0.000 1.132 45 D HN 0.261 8.697 8.370 0.109 0.000 0.493 46 K N 3.053 123.395 120.400 -0.096 0.000 2.514 46 K HA 0.196 4.493 4.320 -0.039 0.000 0.207 46 K C -1.148 175.418 176.600 -0.056 0.000 1.035 46 K CA -1.327 54.934 56.287 -0.045 0.000 1.113 46 K CB 0.757 33.258 32.500 0.001 0.000 0.846 46 K HN 0.525 8.588 8.250 -0.130 0.108 0.491 47 G N -2.537 106.207 108.800 -0.093 0.000 2.339 47 G HA2 -0.179 3.742 3.960 -0.065 0.000 0.275 47 G HA3 -0.179 3.749 3.960 -0.053 0.000 0.275 47 G C -2.912 171.927 174.900 -0.100 0.000 1.323 47 G CA 0.106 45.161 45.100 -0.076 0.000 0.927 47 G HN -0.766 7.364 8.290 -0.139 0.076 0.486 48 A N -1.154 121.624 122.820 -0.069 0.000 2.354 48 A HA 0.259 4.524 4.320 -0.093 0.000 0.321 48 A C -2.134 175.422 177.584 -0.047 0.000 1.125 48 A CA -1.339 50.657 52.037 -0.067 0.000 0.799 48 A CB 2.425 21.395 19.000 -0.051 0.000 1.293 48 A HN -0.001 8.119 8.150 -0.051 0.000 0.452 49 c N 1.580 120.155 118.600 -0.042 0.000 2.329 49 c HA 0.275 4.834 4.570 -0.017 0.000 0.329 49 c C 0.375 174.453 174.090 -0.020 0.000 1.275 49 c CA -1.539 54.776 56.329 -0.024 0.000 1.726 49 c CB 0.344 42.844 42.510 -0.017 0.000 2.291 49 c HN 0.255 8.361 8.230 -0.049 0.095 0.514 50 G N 7.769 116.561 108.800 -0.013 0.000 2.319 50 G HA2 0.410 4.361 3.960 -0.015 0.000 0.308 50 G HA3 0.410 4.364 3.960 -0.010 0.000 0.308 50 G C -1.934 172.959 174.900 -0.010 0.000 1.117 50 G CA 0.129 45.221 45.100 -0.012 0.000 0.903 50 G HN 0.283 8.567 8.290 -0.009 0.000 0.436 51 T N 1.925 116.471 114.554 -0.013 0.000 2.786 51 T HA 0.007 4.352 4.350 -0.009 0.000 0.316 51 T C -0.427 174.265 174.700 -0.014 0.000 1.503 51 T CA -0.679 61.414 62.100 -0.013 0.000 1.019 51 T CB 1.735 70.594 68.868 -0.015 0.000 1.415 51 T HN -0.016 8.215 8.240 -0.015 0.000 0.496 52 G N 0.539 109.331 108.800 -0.013 0.000 2.420 52 G HA2 0.435 4.387 3.960 -0.013 0.000 0.331 52 G HA3 0.435 4.388 3.960 -0.011 0.000 0.331 52 G C -0.913 173.978 174.900 -0.015 0.000 1.168 52 G CA -0.209 44.883 45.100 -0.013 0.000 0.936 52 G HN 0.132 8.415 8.290 -0.011 0.000 0.479 53 S N 0.000 115.691 115.700 -0.015 0.000 0.000 53 S HA 0.000 4.460 4.470 -0.017 0.000 0.000 53 S CA 0.000 58.190 58.200 -0.017 0.000 0.000 53 S CB 0.000 63.188 63.200 -0.021 0.000 0.000 53 S HN 0.000 8.301 8.310 -0.014 0.000 0.000