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 1mqt_1_D DATA FIRST_RESID 2 DATA SEQUENCE GAQVSTQKTG XXXXXXXXXX XXXIHYTNIN YYKDAASNSA NRQDFTQDPG DATA SEQUENCE KFTEPVKDIM VKSMPALN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 A N 1.048 123.864 122.820 -0.006 0.000 2.336 3 A HA 1.002 5.322 4.320 -0.000 0.000 0.291 3 A C 0.222 177.780 177.584 -0.044 0.000 1.266 3 A CA -0.465 51.560 52.037 -0.019 0.000 0.891 3 A CB 0.832 19.828 19.000 -0.008 0.000 1.366 3 A HN 1.126 nan 8.150 nan 0.000 0.507 4 Q N -1.367 118.393 119.800 -0.067 0.000 2.320 4 Q HA 0.607 4.947 4.340 -0.000 0.000 0.272 4 Q C -1.769 174.132 176.000 -0.165 0.000 1.023 4 Q CA -0.830 54.913 55.803 -0.099 0.000 0.855 4 Q CB 1.703 30.389 28.738 -0.086 0.000 1.367 4 Q HN 0.368 nan 8.270 nan 0.000 0.406 5 V N 1.522 121.321 119.914 -0.193 0.000 2.398 5 V HA 0.726 4.846 4.120 -0.000 0.000 0.286 5 V C -0.446 175.474 176.094 -0.289 0.000 1.026 5 V CA -0.424 61.711 62.300 -0.275 0.000 0.868 5 V CB 1.383 33.047 31.823 -0.264 0.000 0.982 5 V HN 0.884 nan 8.190 nan 0.000 0.443 6 S N 1.975 117.406 115.700 -0.447 0.000 2.599 6 S HA 0.615 5.085 4.470 -0.000 0.000 0.294 6 S C -0.050 174.541 174.600 -0.016 0.000 1.094 6 S CA -0.751 57.302 58.200 -0.244 0.000 0.931 6 S CB 2.011 65.032 63.200 -0.297 0.000 1.093 6 S HN 0.764 nan 8.310 nan 0.000 0.488 7 T N 2.588 117.266 114.554 0.207 0.000 2.899 7 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 7 T C 0.274 175.145 174.700 0.284 0.000 1.033 7 T CA -0.447 61.761 62.100 0.180 0.000 1.084 7 T CB 0.317 69.227 68.868 0.069 0.000 0.979 7 T HN 0.499 nan 8.240 nan 0.000 0.532 8 Q N 0.512 120.435 119.800 0.205 0.000 2.222 8 Q HA 0.380 4.720 4.340 -0.000 0.000 0.211 8 Q C -0.176 175.880 176.000 0.095 0.000 1.013 8 Q CA -0.931 54.983 55.803 0.186 0.000 0.993 8 Q CB 0.557 29.363 28.738 0.114 0.000 1.151 8 Q HN 0.304 nan 8.270 nan 0.000 0.544 9 K N 1.507 121.944 120.400 0.061 0.000 2.273 9 K HA 0.144 4.464 4.320 -0.000 0.000 0.287 9 K C -0.872 175.739 176.600 0.017 0.000 1.089 9 K CA 0.086 56.404 56.287 0.052 0.000 0.909 9 K CB 0.043 32.577 32.500 0.057 0.000 1.123 9 K HN 0.687 nan 8.250 nan 0.000 0.473 10 T N 0.064 114.619 114.554 0.001 0.000 2.724 10 T HA 0.786 5.136 4.350 -0.000 0.000 0.274 10 T C 0.451 175.140 174.700 -0.019 0.000 0.984 10 T CA -0.741 61.352 62.100 -0.012 0.000 1.024 10 T CB 1.188 70.042 68.868 -0.023 0.000 1.320 10 T HN 0.386 nan 8.240 nan 0.000 0.555 26 H N 3.214 122.325 119.070 0.070 0.000 3.117 26 H HA 0.843 5.399 4.556 -0.000 0.000 0.288 26 H C -1.365 174.060 175.328 0.161 0.000 1.604 26 H CA -0.761 55.337 56.048 0.083 0.000 1.488 26 H CB 1.316 31.063 29.762 -0.026 0.000 1.813 26 H HN 0.703 nan 8.280 nan 0.000 0.817 27 Y N -2.276 118.129 120.300 0.176 0.000 2.442 27 Y HA 0.525 5.075 4.550 0.000 0.000 0.330 27 Y C -1.064 174.879 175.900 0.072 0.000 1.100 27 Y CA -1.100 57.057 58.100 0.095 0.000 1.034 27 Y CB 0.691 39.190 38.460 0.066 0.000 1.285 27 Y HN 0.516 nan 8.280 nan 0.000 0.440 28 T N 4.485 119.063 114.554 0.040 0.000 2.828 28 T HA 0.299 4.649 4.350 -0.000 0.000 0.290 28 T C -0.740 173.982 174.700 0.037 0.000 1.019 28 T CA -0.371 61.706 62.100 -0.039 0.000 1.031 28 T CB 0.448 69.325 68.868 0.015 0.000 1.001 28 T HN 0.779 nan 8.240 nan 0.000 0.531 29 N N 0.774 119.463 118.700 -0.018 0.000 2.555 29 N HA 0.314 5.054 4.740 -0.000 0.000 0.265 29 N C -2.191 173.292 175.510 -0.046 0.000 1.135 29 N CA -0.400 52.661 53.050 0.018 0.000 0.925 29 N CB 1.419 39.955 38.487 0.082 0.000 1.662 29 N HN 0.362 nan 8.380 nan 0.000 0.489 30 I N 1.691 122.192 120.570 -0.116 0.000 2.647 30 I HA 0.369 4.539 4.170 -0.000 0.000 0.295 30 I C -0.118 175.724 176.117 -0.459 0.000 1.078 30 I CA -0.454 60.740 61.300 -0.177 0.000 1.048 30 I CB 1.880 39.864 38.000 -0.025 0.000 1.239 30 I HN 0.402 nan 8.210 nan 0.000 0.421 31 N N 3.981 122.514 118.700 -0.279 0.000 2.434 31 N HA 0.252 4.992 4.740 -0.000 0.000 0.272 31 N C -0.597 174.815 175.510 -0.162 0.000 1.040 31 N CA -0.463 52.435 53.050 -0.253 0.000 0.956 31 N CB 1.214 39.662 38.487 -0.065 0.000 1.108 31 N HN 0.523 nan 8.380 nan 0.000 0.481 32 Y N 0.443 120.821 120.300 0.130 0.000 2.497 32 Y HA 0.173 4.723 4.550 -0.000 0.000 0.265 32 Y C -0.083 175.709 175.900 -0.181 0.000 1.111 32 Y CA -0.241 57.832 58.100 -0.044 0.000 1.288 32 Y CB -0.198 38.177 38.460 -0.141 0.000 1.082 32 Y HN 0.491 nan 8.280 nan 0.000 0.536 33 Y N 0.187 120.556 120.300 0.114 0.000 2.453 33 Y HA 0.305 4.855 4.550 -0.000 0.000 0.326 33 Y C 1.248 177.171 175.900 0.038 0.000 1.186 33 Y CA -1.089 57.054 58.100 0.072 0.000 1.200 33 Y CB 1.273 39.768 38.460 0.057 0.000 1.247 33 Y HN -0.256 nan 8.280 nan 0.000 0.482 34 K N -0.024 120.480 120.400 0.173 0.000 2.243 34 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 34 K C -0.568 176.083 176.600 0.086 0.000 1.051 34 K CA 0.695 57.041 56.287 0.098 0.000 0.970 34 K CB 0.209 32.749 32.500 0.068 0.000 0.755 34 K HN 0.600 nan 8.250 nan 0.000 0.465 35 D N 0.762 121.225 120.400 0.104 0.000 2.313 35 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 35 D C 0.545 176.873 176.300 0.046 0.000 1.142 35 D CA -0.008 54.029 54.000 0.061 0.000 0.847 35 D CB 1.774 42.604 40.800 0.051 0.000 1.082 35 D HN 0.070 nan 8.370 nan 0.000 0.480 36 A N 2.887 125.723 122.820 0.027 0.000 2.076 36 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 36 A C 2.044 179.624 177.584 -0.007 0.000 1.160 36 A CA 1.751 53.796 52.037 0.012 0.000 0.653 36 A CB -0.157 18.847 19.000 0.007 0.000 0.801 36 A HN 0.632 nan 8.150 nan 0.000 0.455 37 A N -0.782 122.031 122.820 -0.012 0.000 2.067 37 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 37 A C 2.287 179.834 177.584 -0.061 0.000 1.158 37 A CA 1.695 53.714 52.037 -0.030 0.000 0.661 37 A CB -0.574 18.411 19.000 -0.024 0.000 0.801 37 A HN 0.428 nan 8.150 nan 0.000 0.452 38 S N 0.654 116.308 115.700 -0.076 0.000 2.453 38 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 38 S C 0.820 175.320 174.600 -0.166 0.000 1.005 38 S CA -0.060 58.029 58.200 -0.186 0.000 0.949 38 S CB -0.349 62.682 63.200 -0.282 0.000 0.774 38 S HN 0.656 nan 8.310 nan 0.000 0.510 39 N N 2.485 121.138 118.700 -0.079 0.000 2.340 39 N HA 0.052 4.792 4.740 -0.000 0.000 0.236 39 N C 0.280 175.753 175.510 -0.062 0.000 1.296 39 N CA 0.217 53.232 53.050 -0.059 0.000 0.896 39 N CB 0.279 38.748 38.487 -0.031 0.000 1.127 39 N HN 0.358 nan 8.380 nan 0.000 0.442 40 S N -0.661 115.011 115.700 -0.047 0.000 2.614 40 S HA 0.502 4.972 4.470 -0.000 0.000 0.265 40 S C 0.231 174.809 174.600 -0.037 0.000 1.303 40 S CA -0.989 57.186 58.200 -0.042 0.000 1.000 40 S CB 0.712 63.894 63.200 -0.030 0.000 0.935 40 S HN 0.678 nan 8.310 nan 0.000 0.551 41 A N 2.265 125.060 122.820 -0.041 0.000 2.511 41 A HA 0.257 4.577 4.320 -0.000 0.000 0.242 41 A C 0.587 178.145 177.584 -0.043 0.000 1.069 41 A CA -0.675 51.336 52.037 -0.044 0.000 0.763 41 A CB -0.426 18.544 19.000 -0.050 0.000 1.001 41 A HN 0.851 nan 8.150 nan 0.000 0.498 42 N N 2.935 121.607 118.700 -0.046 0.000 2.439 42 N HA 0.161 4.901 4.740 -0.000 0.000 0.243 42 N C 0.068 175.522 175.510 -0.093 0.000 1.088 42 N CA -0.250 52.772 53.050 -0.047 0.000 0.940 42 N CB 0.998 39.460 38.487 -0.042 0.000 1.180 42 N HN 0.707 nan 8.380 nan 0.000 0.505 43 R N 0.592 121.034 120.500 -0.096 0.000 2.365 43 R HA 0.106 4.446 4.340 -0.000 0.000 0.223 43 R C 0.680 176.820 176.300 -0.267 0.000 0.899 43 R CA -0.074 55.926 56.100 -0.166 0.000 1.059 43 R CB 0.319 30.555 30.300 -0.107 0.000 1.086 43 R HN 0.366 nan 8.270 nan 0.000 0.522 44 Q N 1.092 120.810 119.800 -0.136 0.000 2.466 44 Q HA -0.008 4.332 4.340 -0.000 0.000 0.210 44 Q C -0.329 175.517 176.000 -0.257 0.000 0.961 44 Q CA 0.574 56.352 55.803 -0.042 0.000 0.953 44 Q CB -0.390 28.436 28.738 0.148 0.000 1.011 44 Q HN 0.284 nan 8.270 nan 0.000 0.516 45 D N -0.886 119.234 120.400 -0.466 0.000 2.341 45 D HA 0.081 4.721 4.640 -0.000 0.000 0.245 45 D C -0.618 175.194 176.300 -0.813 0.000 1.106 45 D CA 0.025 53.788 54.000 -0.395 0.000 0.905 45 D CB 0.376 41.029 40.800 -0.245 0.000 1.202 45 D HN -0.075 nan 8.370 nan 0.000 0.426 46 F N 0.908 120.870 119.950 0.019 0.000 2.656 46 F HA 0.172 4.699 4.527 -0.000 0.000 0.363 46 F C 0.178 175.990 175.800 0.020 0.000 1.313 46 F CA -0.570 57.441 58.000 0.018 0.000 1.089 46 F CB 0.150 39.161 39.000 0.017 0.000 1.247 46 F HN 0.169 nan 8.300 nan 0.000 0.509 47 T N 1.025 115.648 114.554 0.115 0.000 2.813 47 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 47 T C -0.403 174.352 174.700 0.091 0.000 1.036 47 T CA -0.012 62.143 62.100 0.092 0.000 1.044 47 T CB 1.512 70.414 68.868 0.057 0.000 0.993 47 T HN 0.328 nan 8.240 nan 0.000 0.535 48 Q N 1.004 120.855 119.800 0.085 0.000 2.507 48 Q HA 0.270 4.610 4.340 -0.000 0.000 0.242 48 Q C -2.469 173.586 176.000 0.091 0.000 0.911 48 Q CA -0.471 55.387 55.803 0.092 0.000 1.019 48 Q CB 1.380 30.173 28.738 0.092 0.000 1.523 48 Q HN 0.637 nan 8.270 nan 0.000 0.459 49 D N 5.129 125.601 120.400 0.120 0.000 2.375 49 D HA 0.393 5.033 4.640 -0.000 0.000 0.259 49 D C -2.180 174.221 176.300 0.169 0.000 1.235 49 D CA -1.842 52.219 54.000 0.101 0.000 0.924 49 D CB 1.819 42.648 40.800 0.047 0.000 1.143 49 D HN 0.303 nan 8.370 nan 0.000 0.529 50 P HA 0.147 nan 4.420 nan 0.000 0.231 50 P C 1.507 178.891 177.300 0.141 0.000 1.168 50 P CA 0.249 63.502 63.100 0.254 0.000 0.779 50 P CB 0.449 32.243 31.700 0.158 0.000 0.844 51 G N 0.532 109.353 108.800 0.035 0.000 2.501 51 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 51 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 51 G C 1.360 176.184 174.900 -0.127 0.000 1.114 51 G CA 0.609 45.693 45.100 -0.027 0.000 0.757 51 G HN 0.297 nan 8.290 nan 0.000 0.559 52 K N -0.359 119.862 120.400 -0.298 0.000 2.007 52 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 52 K C 2.098 178.330 176.600 -0.612 0.000 1.047 52 K CA 1.236 57.153 56.287 -0.616 0.000 0.937 52 K CB -0.279 31.483 32.500 -1.231 0.000 0.718 52 K HN 0.384 nan 8.250 nan 0.000 0.438 53 F N 1.335 121.288 119.950 0.004 0.000 2.234 53 F HA -0.029 4.497 4.527 -0.000 0.000 0.296 53 F C 1.593 177.395 175.800 0.004 0.000 1.089 53 F CA 0.297 58.299 58.000 0.004 0.000 1.343 53 F CB -0.643 38.360 39.000 0.004 0.000 1.040 53 F HN -0.032 nan 8.300 nan 0.000 0.498 54 T N -1.964 112.668 114.554 0.129 0.000 2.888 54 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 54 T C 0.009 174.724 174.700 0.025 0.000 1.017 54 T CA -0.582 61.564 62.100 0.076 0.000 1.022 54 T CB 1.844 70.761 68.868 0.082 0.000 1.013 54 T HN 0.369 nan 8.240 nan 0.000 0.465 55 E N 0.095 120.305 120.200 0.016 0.000 2.791 55 E HA -0.109 4.241 4.350 -0.000 0.000 0.271 55 E C -1.829 174.761 176.600 -0.018 0.000 1.044 55 E CA 0.561 56.961 56.400 0.000 0.000 0.814 55 E CB -1.584 28.116 29.700 0.001 0.000 1.400 55 E HN 0.723 nan 8.360 nan 0.000 0.423 56 P HA 0.002 nan 4.420 nan 0.000 0.263 56 P C 0.250 177.532 177.300 -0.030 0.000 1.386 56 P CA 0.383 63.456 63.100 -0.045 0.000 0.797 56 P CB -0.265 31.402 31.700 -0.055 0.000 1.381 57 V N -2.301 117.601 119.914 -0.019 0.000 2.649 57 V HA 0.240 4.360 4.120 -0.000 0.000 0.292 57 V C 1.689 177.773 176.094 -0.016 0.000 1.055 57 V CA -0.622 61.670 62.300 -0.013 0.000 1.023 57 V CB 1.385 33.203 31.823 -0.007 0.000 0.992 57 V HN -0.095 nan 8.190 nan 0.000 0.480 58 K N 1.517 121.909 120.400 -0.014 0.000 2.362 58 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 58 K C 0.021 176.615 176.600 -0.010 0.000 1.046 58 K CA 0.992 57.271 56.287 -0.014 0.000 0.952 58 K CB 0.147 32.641 32.500 -0.012 0.000 0.753 58 K HN 0.933 nan 8.250 nan 0.000 0.466 59 D N 2.118 122.513 120.400 -0.008 0.000 2.381 59 D HA 0.143 4.783 4.640 -0.000 0.000 0.235 59 D C -0.339 175.958 176.300 -0.005 0.000 1.068 59 D CA -0.616 53.380 54.000 -0.006 0.000 0.832 59 D CB 1.291 42.089 40.800 -0.004 0.000 1.101 59 D HN -0.016 nan 8.370 nan 0.000 0.515 60 I N 0.539 121.106 120.570 -0.005 0.000 2.668 60 I HA 0.037 4.207 4.170 -0.000 0.000 0.285 60 I C 0.586 176.702 176.117 -0.002 0.000 1.168 60 I CA 0.384 61.682 61.300 -0.004 0.000 1.424 60 I CB -0.224 37.774 38.000 -0.004 0.000 1.377 60 I HN 0.186 nan 8.210 nan 0.000 0.560 61 M N 5.928 125.528 119.600 -0.000 0.000 2.149 61 M HA 0.409 4.889 4.480 -0.000 0.000 0.342 61 M C -0.736 175.565 176.300 0.002 0.000 1.068 61 M CA -0.691 54.610 55.300 0.001 0.000 0.991 61 M CB 1.739 34.341 32.600 0.002 0.000 1.596 61 M HN 0.318 nan 8.290 nan 0.000 0.439 62 V N 4.395 124.310 119.914 0.002 0.000 2.455 62 V HA 0.057 4.177 4.120 -0.000 0.000 0.273 62 V C 1.285 177.380 176.094 0.003 0.000 1.045 62 V CA -0.025 62.276 62.300 0.002 0.000 0.976 62 V CB 0.994 32.818 31.823 0.002 0.000 0.993 62 V HN 0.883 nan 8.190 nan 0.000 0.475 63 K N 3.068 123.470 120.400 0.004 0.000 2.044 63 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 63 K C 2.011 178.613 176.600 0.003 0.000 1.049 63 K CA 2.216 58.505 56.287 0.004 0.000 0.927 63 K CB -0.019 32.484 32.500 0.005 0.000 0.713 63 K HN 0.721 nan 8.250 nan 0.000 0.443 64 S N 0.629 116.331 115.700 0.003 0.000 2.419 64 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 64 S C 1.141 175.743 174.600 0.002 0.000 1.016 64 S CA 0.913 59.114 58.200 0.002 0.000 0.974 64 S CB -0.100 63.101 63.200 0.002 0.000 0.786 64 S HN 0.271 nan 8.310 nan 0.000 0.492 65 M N 1.628 121.230 119.600 0.002 0.000 2.245 65 M HA 0.320 4.800 4.480 -0.000 0.000 0.292 65 M C -2.290 174.011 176.300 0.002 0.000 1.176 65 M CA -1.798 53.503 55.300 0.002 0.000 1.035 65 M CB 0.202 32.803 32.600 0.002 0.000 1.440 65 M HN -0.046 nan 8.290 nan 0.000 0.494 66 P HA 0.307 nan 4.420 nan 0.000 0.287 66 P C -0.947 176.354 177.300 0.002 0.000 1.270 66 P CA -0.444 62.657 63.100 0.002 0.000 0.844 66 P CB 1.170 32.871 31.700 0.002 0.000 1.068 67 A N 2.550 125.372 122.820 0.002 0.000 2.252 67 A HA 0.234 4.554 4.320 -0.000 0.000 0.207 67 A C 0.608 178.194 177.584 0.002 0.000 1.194 67 A CA 0.456 52.495 52.037 0.002 0.000 0.809 67 A CB -0.759 18.243 19.000 0.003 0.000 0.814 67 A HN 0.494 nan 8.150 nan 0.000 0.482 68 L N -0.102 121.122 121.223 0.002 0.000 2.580 68 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 68 L C -0.815 176.056 176.870 0.001 0.000 0.955 68 L CA -0.507 54.333 54.840 0.001 0.000 0.886 68 L CB 1.649 43.709 42.059 0.001 0.000 1.263 68 L HN 0.254 nan 8.230 nan 0.000 0.406 69 N N 0.000 118.700 118.700 0.001 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.050 53.050 0.001 0.000 0.000 69 N CB 0.000 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000