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 2e45_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSFWNPNAFE TDSDLPAGWM RVQDTSGTYY WHIPTGTTQW EPPGRASPSQ 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 D HA 0.000 4.544 4.640 -0.160 0.000 0.175 1 D C 0.000 176.246 176.300 -0.090 0.000 2.045 1 D CA 0.000 53.898 54.000 -0.170 0.000 0.868 1 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 2 S N 1.845 117.519 115.700 -0.043 0.000 2.457 2 S HA 0.254 4.758 4.470 0.056 0.000 0.216 2 S C -1.078 173.662 174.600 0.233 0.000 1.392 2 S CA -0.497 57.746 58.200 0.073 0.000 1.102 2 S CB -0.199 63.047 63.200 0.077 0.000 1.114 2 S HN -0.208 8.054 8.310 -0.081 0.000 0.484 3 F N 2.311 122.300 119.950 0.065 0.000 3.034 3 F HA -0.414 4.204 4.527 0.150 0.000 0.286 3 F C -1.353 174.604 175.800 0.262 0.000 0.804 3 F CA 1.039 59.121 58.000 0.137 0.000 1.161 3 F CB -0.942 38.113 39.000 0.092 0.000 1.317 3 F HN 0.396 8.674 8.300 -0.037 0.000 0.453 4 W N -3.568 117.822 121.300 0.150 0.000 5.820 4 W HA -0.467 4.241 4.660 0.080 0.000 0.415 4 W C -1.434 175.151 176.519 0.110 0.000 1.627 4 W CA 0.085 57.495 57.345 0.108 0.000 0.991 4 W CB -2.357 27.160 29.460 0.096 0.000 2.842 4 W HN -0.049 8.164 8.180 0.130 0.045 1.416 5 N N 1.182 120.023 118.700 0.235 0.000 2.207 5 N HA -0.182 4.662 4.740 0.174 0.000 0.220 5 N C -0.383 175.243 175.510 0.193 0.000 1.303 5 N CA 0.437 53.592 53.050 0.174 0.000 0.875 5 N CB -0.040 38.498 38.487 0.086 0.000 1.094 5 N HN -0.635 7.830 8.380 0.141 0.000 0.435 6 P HA -0.089 4.429 4.420 0.163 0.000 0.222 6 P C -0.716 176.636 177.300 0.088 0.000 1.153 6 P CA 1.475 64.647 63.100 0.120 0.000 0.798 6 P CB 0.924 32.667 31.700 0.072 0.000 0.796 7 N N -1.783 116.945 118.700 0.046 0.000 2.187 7 N HA -0.171 4.564 4.740 -0.009 0.000 0.190 7 N C 0.012 175.506 175.510 -0.026 0.000 1.052 7 N CA 1.204 54.250 53.050 -0.007 0.000 0.863 7 N CB 0.304 38.769 38.487 -0.037 0.000 1.041 7 N HN -0.289 8.092 8.380 0.046 0.026 0.447 8 A N -1.150 121.645 122.820 -0.043 0.000 6.152 8 A HA -0.273 4.012 4.320 -0.059 0.000 0.308 8 A C -0.458 177.075 177.584 -0.085 0.000 1.919 8 A CA 1.774 53.773 52.037 -0.063 0.000 0.811 8 A CB -0.952 17.989 19.000 -0.097 0.000 1.220 8 A HN -0.207 7.924 8.150 -0.032 0.000 0.409 9 F N 1.090 120.989 119.950 -0.086 0.000 2.975 9 F HA 0.187 4.694 4.527 -0.032 0.000 0.311 9 F C 0.430 176.217 175.800 -0.022 0.000 1.239 9 F CA -0.727 57.243 58.000 -0.050 0.000 1.282 9 F CB -0.557 38.404 39.000 -0.065 0.000 1.071 9 F HN 0.206 8.563 8.300 0.096 0.000 0.516 10 E N 0.620 120.898 120.200 0.130 0.000 4.068 10 E HA 0.036 4.490 4.350 0.173 0.000 0.355 10 E C -0.129 176.547 176.600 0.127 0.000 1.511 10 E CA -0.353 56.136 56.400 0.149 0.000 1.957 10 E CB 0.394 30.186 29.700 0.153 0.000 1.345 10 E HN -0.464 7.864 8.360 0.059 0.068 0.796 11 T N 0.044 114.662 114.554 0.106 0.000 2.889 11 T HA 0.005 4.409 4.350 0.090 0.000 0.340 11 T C -0.400 174.331 174.700 0.051 0.000 1.145 11 T CA -0.131 62.018 62.100 0.082 0.000 0.986 11 T CB 0.309 69.223 68.868 0.076 0.000 1.461 11 T HN -0.052 8.257 8.240 0.114 0.000 0.541 12 D N -0.370 120.055 120.400 0.042 0.000 1.984 12 D HA -0.164 4.475 4.640 -0.001 0.000 0.251 12 D C -0.364 175.956 176.300 0.034 0.000 1.191 12 D CA 0.798 54.815 54.000 0.027 0.000 0.951 12 D CB 0.186 41.017 40.800 0.052 0.000 1.290 12 D HN -0.096 8.303 8.370 0.049 0.000 0.517 13 S N -2.404 113.321 115.700 0.042 0.000 2.517 13 S HA -0.182 4.305 4.470 0.029 0.000 0.228 13 S C -0.537 174.086 174.600 0.038 0.000 1.060 13 S CA 0.523 58.744 58.200 0.035 0.000 0.937 13 S CB 1.537 64.756 63.200 0.032 0.000 0.840 13 S HN -0.157 8.189 8.310 0.059 0.000 0.546 14 D N 0.226 120.653 120.400 0.044 0.000 4.239 14 D HA 0.048 4.709 4.640 0.035 0.000 0.242 14 D C -1.851 174.466 176.300 0.029 0.000 1.453 14 D CA 0.043 54.063 54.000 0.033 0.000 0.841 14 D CB -0.111 40.700 40.800 0.018 0.000 1.362 14 D HN -0.216 8.189 8.370 0.059 0.000 0.855 15 L N 0.935 122.192 121.223 0.057 0.000 2.468 15 L HA 0.176 4.499 4.340 -0.028 0.000 0.253 15 L C -0.869 176.025 176.870 0.039 0.000 1.237 15 L CA -1.479 53.386 54.840 0.041 0.000 0.823 15 L CB -1.617 40.528 42.059 0.143 0.000 1.124 15 L HN -0.546 7.905 8.230 0.080 -0.173 0.504 16 P HA 0.024 4.466 4.420 0.037 0.000 0.293 16 P C -1.402 175.985 177.300 0.146 0.000 1.298 16 P CA -0.664 62.479 63.100 0.073 0.000 0.757 16 P CB 0.492 32.228 31.700 0.061 0.000 1.262 17 A N -0.905 121.998 122.820 0.138 0.000 2.309 17 A HA -0.057 4.301 4.320 0.064 0.000 0.290 17 A C 0.144 177.788 177.584 0.101 0.000 1.206 17 A CA 0.365 52.458 52.037 0.093 0.000 0.850 17 A CB -0.262 18.771 19.000 0.054 0.000 1.118 17 A HN -0.043 8.182 8.150 0.126 0.000 0.523 18 G N 2.740 111.547 108.800 0.012 0.000 2.163 18 G HA2 -0.216 3.619 3.960 -0.207 0.000 0.213 18 G HA3 -0.216 3.663 3.960 -0.135 0.000 0.213 18 G C -1.209 173.534 174.900 -0.261 0.000 0.991 18 G CA -0.426 44.589 45.100 -0.141 0.000 0.653 18 G HN 0.201 8.492 8.290 0.002 0.000 0.518 19 W N -0.363 120.904 121.300 -0.054 0.000 2.702 19 W HA 0.375 5.111 4.660 -0.074 -0.120 0.331 19 W C -1.155 175.333 176.519 -0.051 0.000 1.049 19 W CA -0.965 56.338 57.345 -0.071 0.000 1.230 19 W CB 2.436 31.829 29.460 -0.111 0.000 1.408 19 W HN -0.935 7.310 8.180 0.188 0.048 0.492 20 M N -0.182 119.545 119.600 0.212 0.000 2.777 20 M HA 0.393 4.933 4.480 0.101 0.000 0.307 20 M C -1.458 174.935 176.300 0.155 0.000 1.228 20 M CA -1.736 53.644 55.300 0.134 0.000 0.871 20 M CB 4.419 37.046 32.600 0.045 0.000 1.721 20 M HN 0.054 8.379 8.290 0.229 0.103 0.487 21 R N 2.406 122.899 120.500 -0.011 0.000 2.371 21 R HA 0.476 4.642 4.340 -0.582 -0.175 0.312 21 R C -1.164 174.935 176.300 -0.336 0.000 0.980 21 R CA -0.814 55.110 56.100 -0.293 0.000 0.867 21 R CB 0.762 30.955 30.300 -0.177 0.000 1.163 21 R HN 0.209 8.492 8.270 0.023 0.000 0.492 22 V N 5.174 124.700 119.914 -0.647 0.000 2.975 22 V HA 0.225 4.199 4.120 -0.243 0.000 0.318 22 V C -1.300 174.522 176.094 -0.453 0.000 1.077 22 V CA -2.527 59.453 62.300 -0.534 0.000 1.000 22 V CB 2.727 34.103 31.823 -0.744 0.000 1.066 22 V HN -0.126 7.461 8.190 -1.005 0.000 0.452 23 Q N 1.393 121.108 119.800 -0.142 0.000 2.700 23 Q HA 0.074 4.404 4.340 -0.017 0.000 0.249 23 Q C -1.102 174.971 176.000 0.122 0.000 1.033 23 Q CA -1.028 54.775 55.803 -0.000 0.000 0.804 23 Q CB 0.530 29.286 28.738 0.029 0.000 1.164 23 Q HN 0.292 8.516 8.270 -0.077 0.000 0.500 24 D N 3.157 123.714 120.400 0.263 0.000 2.371 24 D HA 0.043 4.797 4.640 0.190 0.000 0.242 24 D C 1.421 177.831 176.300 0.184 0.000 1.218 24 D CA 0.458 54.607 54.000 0.248 0.000 0.945 24 D CB 1.957 42.937 40.800 0.299 0.000 1.137 24 D HN -0.373 8.221 8.370 0.372 0.000 0.464 25 T N -0.718 113.917 114.554 0.135 0.000 2.897 25 T HA -0.236 4.169 4.350 0.092 0.000 0.271 25 T C 0.883 175.658 174.700 0.124 0.000 1.084 25 T CA 2.250 64.413 62.100 0.105 0.000 1.123 25 T CB 0.063 68.975 68.868 0.073 0.000 0.865 25 T HN 0.238 8.549 8.240 0.117 0.000 0.496 26 S N -0.209 115.599 115.700 0.180 0.000 2.425 26 S HA -0.012 4.519 4.470 0.102 0.000 0.225 26 S C -0.709 174.037 174.600 0.244 0.000 1.024 26 S CA 0.316 58.627 58.200 0.184 0.000 0.951 26 S CB 0.689 64.035 63.200 0.243 0.000 0.796 26 S HN -0.172 8.223 8.310 0.209 0.041 0.498 27 G N -1.036 107.969 108.800 0.341 0.000 2.337 27 G HA2 -0.107 3.972 3.960 0.197 0.000 0.298 27 G HA3 -0.107 4.059 3.960 0.343 0.000 0.298 27 G C -2.906 172.189 174.900 0.325 0.000 1.335 27 G CA -0.488 44.799 45.100 0.311 0.000 0.875 27 G HN -0.916 7.482 8.290 0.353 0.104 0.579 28 T N 3.036 117.695 114.554 0.174 0.000 2.727 28 T HA 0.401 4.930 4.350 -0.079 -0.227 0.295 28 T C -0.423 174.211 174.700 -0.109 0.000 0.915 28 T CA 1.073 63.156 62.100 -0.028 0.000 1.066 28 T CB 0.407 69.217 68.868 -0.097 0.000 0.891 28 T HN 0.067 8.397 8.240 0.150 0.000 0.516 29 Y N 4.639 124.716 120.300 -0.371 0.000 2.943 29 Y HA 0.308 4.647 4.550 -0.352 0.000 0.335 29 Y C -2.807 172.677 175.900 -0.693 0.000 1.266 29 Y CA -2.731 55.020 58.100 -0.581 0.000 1.123 29 Y CB 0.775 38.501 38.460 -1.223 0.000 1.406 29 Y HN -0.119 7.845 8.280 -0.527 0.000 0.707 30 Y N -3.782 116.502 120.300 -0.027 0.000 2.442 30 Y HA 0.507 5.265 4.550 -0.054 -0.240 0.344 30 Y C -1.327 174.855 175.900 0.470 0.000 0.976 30 Y CA -1.754 56.420 58.100 0.122 0.000 1.040 30 Y CB 3.946 42.516 38.460 0.185 0.000 1.228 30 Y HN -0.146 8.324 8.280 0.317 0.000 0.451 31 W N 4.680 126.141 121.300 0.269 0.000 2.329 31 W HA 0.315 5.152 4.660 0.295 0.000 0.312 31 W C -1.575 174.956 176.519 0.019 0.000 1.054 31 W CA -2.236 55.238 57.345 0.215 0.000 1.245 31 W CB 1.217 30.754 29.460 0.128 0.000 1.255 31 W HN 0.402 8.716 8.180 0.415 0.116 0.436 32 H N 10.309 129.230 119.070 -0.249 0.000 2.934 32 H HA 0.085 3.854 4.556 -1.557 -0.147 0.273 32 H C 0.232 175.091 175.328 -0.781 0.000 1.121 32 H CA -0.522 54.917 56.048 -1.014 0.000 1.451 32 H CB 0.711 29.860 29.762 -1.023 0.000 1.469 32 H HN 0.546 9.023 8.280 0.328 0.000 0.476 33 I N 6.051 126.130 120.570 -0.819 0.000 2.315 33 I HA -0.324 3.336 4.170 -0.849 0.000 0.248 33 I C -0.249 175.624 176.117 -0.407 0.000 1.117 33 I CA 3.894 64.757 61.300 -0.729 0.000 1.404 33 I CB -1.826 35.753 38.000 -0.702 0.000 1.071 33 I HN 0.281 8.023 8.210 -0.779 0.000 0.419 34 P HA -0.089 4.168 4.420 -0.272 0.000 0.212 34 P C 0.583 177.660 177.300 -0.372 0.000 1.179 34 P CA 2.037 64.894 63.100 -0.404 0.000 0.898 34 P CB -0.031 31.388 31.700 -0.468 0.000 0.775 35 T N -4.894 109.320 114.554 -0.566 0.000 3.067 35 T HA -0.054 4.173 4.350 -0.206 0.000 0.257 35 T C 1.158 175.773 174.700 -0.140 0.000 1.105 35 T CA 0.194 62.106 62.100 -0.312 0.000 1.104 35 T CB 0.466 69.123 68.868 -0.352 0.000 0.925 35 T HN -0.370 7.248 8.240 -1.037 0.000 0.498 36 G N 0.989 109.723 108.800 -0.110 0.000 2.234 36 G HA2 -0.376 3.918 3.960 0.343 0.000 0.260 36 G HA3 -0.376 3.661 3.960 0.127 0.000 0.260 36 G C -0.114 174.901 174.900 0.192 0.000 0.987 36 G CA 0.375 45.563 45.100 0.148 0.000 0.625 36 G HN -0.327 7.675 8.290 -0.282 0.118 0.532 37 T N 2.955 117.585 114.554 0.126 0.000 2.791 37 T HA -0.061 4.387 4.350 0.163 0.000 0.323 37 T C -0.862 174.006 174.700 0.280 0.000 1.082 37 T CA 2.123 64.342 62.100 0.198 0.000 1.084 37 T CB 0.648 69.657 68.868 0.235 0.000 0.992 37 T HN -0.276 7.870 8.240 0.024 0.109 0.547 38 T N -1.117 113.598 114.554 0.267 0.000 2.908 38 T HA 0.582 5.314 4.350 0.413 -0.134 0.290 38 T C -0.712 174.163 174.700 0.291 0.000 1.034 38 T CA -1.653 60.617 62.100 0.283 0.000 1.010 38 T CB 2.576 71.487 68.868 0.070 0.000 1.068 38 T HN -0.098 8.277 8.240 0.225 0.000 0.481 39 Q N 0.702 120.665 119.800 0.272 0.000 2.857 39 Q HA 0.236 4.773 4.340 0.328 0.000 0.319 39 Q C -1.412 174.544 176.000 -0.074 0.000 0.963 39 Q CA -1.076 54.858 55.803 0.218 0.000 0.770 39 Q CB 3.852 32.733 28.738 0.237 0.000 1.492 39 Q HN 0.314 8.805 8.270 0.369 0.000 0.493 40 W N -3.605 117.869 121.300 0.291 0.000 2.079 40 W HA 0.189 5.103 4.660 0.423 0.000 0.285 40 W C -0.109 176.580 176.519 0.283 0.000 0.891 40 W CA -0.111 57.424 57.345 0.318 0.000 1.308 40 W CB 1.564 31.134 29.460 0.183 0.000 1.047 40 W HN 0.508 8.951 8.180 0.438 0.000 0.522 41 E N 0.084 120.456 120.200 0.286 0.000 2.320 41 E HA 0.324 4.781 4.350 0.177 0.000 0.264 41 E C -2.110 174.270 176.600 -0.367 0.000 0.923 41 E CA -2.674 53.764 56.400 0.064 0.000 0.796 41 E CB 1.386 31.092 29.700 0.010 0.000 1.262 41 E HN -0.608 7.869 8.360 0.195 0.000 0.428 42 P HA 0.243 3.969 4.420 -1.156 0.000 0.275 42 P C -2.167 174.777 177.300 -0.594 0.000 1.276 42 P CA -1.643 61.084 63.100 -0.621 0.000 0.782 42 P CB -0.686 30.862 31.700 -0.254 0.000 0.851 43 P HA 0.011 4.083 4.420 -0.579 0.000 0.275 43 P C -0.642 176.368 177.300 -0.483 0.000 1.276 43 P CA -0.425 62.218 63.100 -0.762 0.000 0.782 43 P CB 0.183 31.053 31.700 -1.383 0.000 0.851 44 G N 2.139 110.758 108.800 -0.302 0.000 4.341 44 G HA2 0.050 3.903 3.960 -0.179 0.000 0.251 44 G HA3 0.050 3.909 3.960 -0.168 0.000 0.251 44 G C -1.529 173.298 174.900 -0.123 0.000 1.036 44 G CA 0.403 45.391 45.100 -0.188 0.000 0.708 44 G HN -0.125 8.000 8.290 -0.275 0.000 0.510 45 R N 1.938 122.375 120.500 -0.106 0.000 2.402 45 R HA -0.064 4.239 4.340 -0.062 0.000 0.331 45 R C -0.821 175.454 176.300 -0.042 0.000 1.040 45 R CA -0.127 55.936 56.100 -0.061 0.000 0.980 45 R CB -0.612 29.664 30.300 -0.039 0.000 0.967 45 R HN 0.032 8.227 8.270 -0.124 0.000 0.440 46 A N 7.619 130.416 122.820 -0.039 0.000 2.651 46 A HA 0.343 4.651 4.320 -0.021 0.000 0.290 46 A C -1.022 176.549 177.584 -0.022 0.000 1.185 46 A CA -0.077 51.944 52.037 -0.027 0.000 0.746 46 A CB 1.615 20.596 19.000 -0.032 0.000 1.213 46 A HN -0.090 8.034 8.150 -0.043 0.000 0.429 47 S N 3.620 119.311 115.700 -0.015 0.000 2.475 47 S HA 0.378 4.840 4.470 -0.014 0.000 0.249 47 S C -0.701 173.894 174.600 -0.009 0.000 1.298 47 S CA -1.903 56.290 58.200 -0.012 0.000 1.125 47 S CB 0.079 63.273 63.200 -0.010 0.000 1.054 47 S HN 0.130 8.433 8.310 -0.013 0.000 0.484 48 P HA 0.178 4.594 4.420 -0.007 0.000 0.242 48 P C -0.612 176.685 177.300 -0.006 0.000 1.197 48 P CA 0.991 64.087 63.100 -0.008 0.000 0.765 48 P CB 0.272 31.967 31.700 -0.008 0.000 0.936 49 S N -2.852 112.845 115.700 -0.006 0.000 2.458 49 S HA -0.004 4.464 4.470 -0.005 0.000 0.223 49 S C 0.102 174.700 174.600 -0.004 0.000 1.019 49 S CA 0.767 58.965 58.200 -0.005 0.000 0.937 49 S CB 0.317 63.514 63.200 -0.005 0.000 0.788 49 S HN 0.139 8.356 8.310 -0.007 0.088 0.511 50 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 50 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 50 Q CA 0.000 55.802 55.803 -0.002 0.000 0.000 50 Q CB 0.000 28.737 28.738 -0.002 0.000 0.000 50 Q HN 0.000 8.267 8.270 -0.004 0.000 0.000