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 1mft_1_B DATA FIRST_RESID 2 DATA SEQUENCE DYLRELYKLE QQAMKLYREA SEKARNPEKK SVLQKILEDE EKHIEWLETI DATA SEQUENCE N 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.444 176.300 0.240 0.000 2.045 2 D CA 0.000 54.120 54.000 0.199 0.000 0.868 2 D CB 0.000 40.926 40.800 0.211 0.000 0.688 3 Y N 1.138 121.450 120.300 0.020 0.000 2.352 3 Y HA 0.172 4.785 4.550 0.105 0.000 0.292 3 Y C 1.963 177.886 175.900 0.039 0.000 1.136 3 Y CA 0.482 58.598 58.100 0.027 0.000 1.227 3 Y CB -0.132 38.341 38.460 0.021 0.000 0.991 3 Y HN 0.105 nan 8.280 nan 0.000 0.545 4 L N 0.789 121.660 121.223 -0.586 0.000 2.179 4 L HA -0.043 4.358 4.340 0.102 0.000 0.208 4 L C 2.348 179.134 176.870 -0.141 0.000 1.096 4 L CA 1.312 55.843 54.840 -0.516 0.000 0.779 4 L CB -0.701 41.002 42.059 -0.593 0.000 0.922 4 L HN 0.335 nan 8.230 nan 0.000 0.443 5 R N -0.068 120.399 120.500 -0.056 0.000 2.092 5 R HA -0.155 4.246 4.340 0.102 0.000 0.231 5 R C 1.969 178.322 176.300 0.089 0.000 1.119 5 R CA 0.783 56.898 56.100 0.025 0.000 0.970 5 R CB -0.519 29.798 30.300 0.027 0.000 0.864 5 R HN 0.265 nan 8.270 nan 0.000 0.440 6 E N 1.203 121.441 120.200 0.064 0.000 2.072 6 E HA -0.065 4.346 4.350 0.102 0.000 0.191 6 E C 2.044 178.684 176.600 0.065 0.000 0.985 6 E CA 0.983 57.425 56.400 0.069 0.000 0.801 6 E CB -0.300 29.444 29.700 0.072 0.000 0.750 6 E HN 0.240 nan 8.360 nan 0.000 0.452 7 L N -0.470 120.781 121.223 0.045 0.000 2.046 7 L HA -0.180 4.221 4.340 0.102 0.000 0.208 7 L C 2.298 179.220 176.870 0.086 0.000 1.077 7 L CA 1.408 56.273 54.840 0.041 0.000 0.747 7 L CB -0.538 41.516 42.059 -0.009 0.000 0.896 7 L HN 0.223 nan 8.230 nan 0.000 0.432 8 Y N 0.970 121.252 120.300 -0.029 0.000 2.114 8 Y HA -0.294 4.324 4.550 0.115 0.000 0.284 8 Y C 2.644 178.546 175.900 0.003 0.000 1.143 8 Y CA 1.641 59.735 58.100 -0.011 0.000 1.135 8 Y CB -0.142 38.308 38.460 -0.017 0.000 0.980 8 Y HN -0.022 nan 8.280 nan 0.000 0.499 9 K N -0.148 120.320 120.400 0.114 0.000 2.044 9 K HA -0.240 4.141 4.320 0.102 0.000 0.210 9 K C 2.178 178.765 176.600 -0.021 0.000 1.049 9 K CA 1.840 58.145 56.287 0.030 0.000 0.927 9 K CB -0.535 32.001 32.500 0.060 0.000 0.713 9 K HN 0.353 nan 8.250 nan 0.000 0.443 10 L N 1.055 122.279 121.223 0.002 0.000 2.012 10 L HA -0.241 4.161 4.340 0.102 0.000 0.210 10 L C 2.475 179.336 176.870 -0.015 0.000 1.073 10 L CA 1.344 56.185 54.840 0.001 0.000 0.748 10 L CB -0.366 41.705 42.059 0.020 0.000 0.891 10 L HN 0.286 nan 8.230 nan 0.000 0.431 11 E N -0.354 119.822 120.200 -0.041 0.000 2.051 11 E HA -0.227 4.184 4.350 0.102 0.000 0.192 11 E C 2.164 178.703 176.600 -0.102 0.000 0.991 11 E CA 0.955 57.324 56.400 -0.053 0.000 0.799 11 E CB -0.282 29.371 29.700 -0.078 0.000 0.748 11 E HN 0.480 nan 8.360 nan 0.000 0.449 12 Q N 0.671 120.352 119.800 -0.198 0.000 2.077 12 Q HA -0.225 4.176 4.340 0.102 0.000 0.206 12 Q C 2.177 178.126 176.000 -0.085 0.000 0.989 12 Q CA 1.532 57.224 55.803 -0.186 0.000 0.853 12 Q CB -0.448 28.155 28.738 -0.225 0.000 0.907 12 Q HN 0.453 nan 8.270 nan 0.000 0.418 13 Q N -0.244 119.521 119.800 -0.059 0.000 2.020 13 Q HA -0.128 4.274 4.340 0.102 0.000 0.202 13 Q C 1.993 177.983 176.000 -0.017 0.000 0.982 13 Q CA 1.582 57.364 55.803 -0.034 0.000 0.838 13 Q CB -0.123 28.599 28.738 -0.026 0.000 0.899 13 Q HN 0.363 nan 8.270 nan 0.000 0.423 14 A N 1.157 123.985 122.820 0.013 0.000 1.940 14 A HA -0.223 4.158 4.320 0.102 0.000 0.219 14 A C 2.084 179.772 177.584 0.174 0.000 1.176 14 A CA 1.674 53.765 52.037 0.089 0.000 0.631 14 A CB -0.777 18.325 19.000 0.169 0.000 0.814 14 A HN 0.622 nan 8.150 nan 0.000 0.446 15 M N -0.041 119.604 119.600 0.074 0.000 2.086 15 M HA -0.152 4.389 4.480 0.102 0.000 0.261 15 M C 2.076 178.402 176.300 0.043 0.000 1.067 15 M CA 2.520 57.846 55.300 0.044 0.000 1.116 15 M CB -0.596 31.978 32.600 -0.045 0.000 1.348 15 M HN 0.484 nan 8.290 nan 0.000 0.407 16 K N -0.129 120.274 120.400 0.004 0.000 2.283 16 K HA -0.164 4.217 4.320 0.102 0.000 0.202 16 K C 1.883 178.477 176.600 -0.011 0.000 1.048 16 K CA 0.906 57.188 56.287 -0.008 0.000 0.948 16 K CB -0.026 32.460 32.500 -0.024 0.000 0.742 16 K HN 0.323 nan 8.250 nan 0.000 0.458 17 L N -0.039 121.170 121.223 -0.023 0.000 2.202 17 L HA 0.027 4.428 4.340 0.102 0.000 0.205 17 L C 1.597 178.409 176.870 -0.096 0.000 1.083 17 L CA 1.289 56.075 54.840 -0.091 0.000 0.790 17 L CB -0.248 41.706 42.059 -0.174 0.000 0.942 17 L HN 0.147 nan 8.230 nan 0.000 0.452 18 Y N -0.681 119.595 120.300 -0.040 0.000 2.314 18 Y HA -0.203 4.316 4.550 -0.051 0.000 0.293 18 Y C 2.764 178.639 175.900 -0.041 0.000 1.129 18 Y CA 1.382 59.457 58.100 -0.042 0.000 1.201 18 Y CB -0.097 38.332 38.460 -0.052 0.000 0.999 18 Y HN 0.141 nan 8.280 nan 0.000 0.541 19 R N 0.873 121.438 120.500 0.109 0.000 2.080 19 R HA -0.192 4.210 4.340 0.102 0.000 0.236 19 R C 1.909 178.224 176.300 0.025 0.000 1.137 19 R CA 2.140 58.267 56.100 0.045 0.000 0.943 19 R CB -0.212 30.099 30.300 0.018 0.000 0.846 19 R HN 0.356 nan 8.270 nan 0.000 0.431 20 E N -0.075 120.130 120.200 0.009 0.000 2.017 20 E HA -0.216 4.196 4.350 0.102 0.000 0.193 20 E C 2.081 178.679 176.600 -0.003 0.000 0.997 20 E CA 1.294 57.691 56.400 -0.005 0.000 0.804 20 E CB -0.280 29.407 29.700 -0.021 0.000 0.757 20 E HN 0.510 nan 8.360 nan 0.000 0.448 21 A N 1.566 124.381 122.820 -0.008 0.000 1.892 21 A HA -0.270 4.111 4.320 0.102 0.000 0.218 21 A C 2.385 179.981 177.584 0.020 0.000 1.188 21 A CA 2.481 54.514 52.037 -0.006 0.000 0.631 21 A CB -0.844 18.137 19.000 -0.032 0.000 0.822 21 A HN 0.364 nan 8.150 nan 0.000 0.447 22 S N -0.244 115.483 115.700 0.045 0.000 2.368 22 S HA -0.185 4.346 4.470 0.102 0.000 0.224 22 S C 1.702 176.311 174.600 0.016 0.000 1.029 22 S CA 1.342 59.565 58.200 0.038 0.000 0.988 22 S CB -0.575 62.651 63.200 0.042 0.000 0.838 22 S HN 0.666 nan 8.310 nan 0.000 0.462 23 E N 1.460 121.667 120.200 0.011 0.000 2.118 23 E HA -0.122 4.289 4.350 0.102 0.000 0.195 23 E C 2.107 178.707 176.600 0.000 0.000 0.992 23 E CA 1.256 57.657 56.400 0.003 0.000 0.804 23 E CB -0.105 29.595 29.700 0.000 0.000 0.741 23 E HN 0.603 nan 8.360 nan 0.000 0.458 24 K N 0.229 120.629 120.400 0.000 0.000 2.314 24 K HA 0.146 4.527 4.320 0.102 0.000 0.198 24 K C 0.602 177.201 176.600 -0.001 0.000 1.045 24 K CA 0.147 56.433 56.287 -0.003 0.000 0.988 24 K CB 0.374 32.871 32.500 -0.006 0.000 0.783 24 K HN -0.026 nan 8.250 nan 0.000 0.484 25 A N 2.048 124.869 122.820 0.002 0.000 2.566 25 A HA -0.052 4.329 4.320 0.102 0.000 0.245 25 A C 0.814 178.399 177.584 0.002 0.000 1.056 25 A CA 0.252 52.291 52.037 0.003 0.000 0.757 25 A CB 0.250 19.256 19.000 0.010 0.000 0.979 25 A HN 0.173 nan 8.150 nan 0.000 0.508 26 R N 1.860 122.361 120.500 0.000 0.000 2.206 26 R HA 0.039 4.440 4.340 0.102 0.000 0.198 26 R C -0.038 176.261 176.300 -0.000 0.000 0.986 26 R CA 0.320 56.420 56.100 -0.001 0.000 1.029 26 R CB -0.322 29.977 30.300 -0.002 0.000 0.966 26 R HN 0.823 nan 8.270 nan 0.000 0.487 27 N N 2.576 121.277 118.700 0.001 0.000 2.475 27 N HA 0.026 4.827 4.740 0.102 0.000 0.267 27 N C -2.010 173.501 175.510 0.001 0.000 1.169 27 N CA -1.088 51.963 53.050 0.001 0.000 0.947 27 N CB 1.058 39.546 38.487 0.002 0.000 1.061 27 N HN -0.147 nan 8.380 nan 0.000 0.466 28 P HA -0.152 nan 4.420 nan 0.000 0.217 28 P C 1.128 178.428 177.300 -0.001 0.000 1.150 28 P CA 1.072 64.171 63.100 -0.001 0.000 0.832 28 P CB 0.343 32.042 31.700 -0.002 0.000 0.787 29 E N 0.345 120.545 120.200 0.000 0.000 2.072 29 E HA -0.168 4.243 4.350 0.102 0.000 0.191 29 E C 1.744 178.346 176.600 0.004 0.000 0.985 29 E CA 1.546 57.947 56.400 0.001 0.000 0.801 29 E CB -0.496 29.205 29.700 0.001 0.000 0.750 29 E HN 0.091 nan 8.360 nan 0.000 0.452 30 K N 0.209 120.613 120.400 0.007 0.000 2.057 30 K HA -0.121 4.260 4.320 0.102 0.000 0.206 30 K C 2.240 178.850 176.600 0.017 0.000 1.050 30 K CA 1.275 57.570 56.287 0.014 0.000 0.935 30 K CB -0.135 32.373 32.500 0.013 0.000 0.715 30 K HN 0.014 nan 8.250 nan 0.000 0.439 31 K N 1.234 121.640 120.400 0.010 0.000 2.025 31 K HA -0.153 4.228 4.320 0.102 0.000 0.207 31 K C 2.346 178.947 176.600 0.002 0.000 1.049 31 K CA 1.849 58.141 56.287 0.009 0.000 0.933 31 K CB -0.096 32.406 32.500 0.003 0.000 0.714 31 K HN 0.142 nan 8.250 nan 0.000 0.438 32 S N 0.120 115.817 115.700 -0.005 0.000 2.382 32 S HA -0.109 4.423 4.470 0.102 0.000 0.228 32 S C 2.050 176.637 174.600 -0.022 0.000 1.027 32 S CA 1.404 59.595 58.200 -0.015 0.000 0.991 32 S CB -0.543 62.649 63.200 -0.014 0.000 0.823 32 S HN 0.142 nan 8.310 nan 0.000 0.469 33 V N 2.343 122.250 119.914 -0.011 0.000 2.261 33 V HA -0.122 4.059 4.120 0.102 0.000 0.246 33 V C 2.675 178.753 176.094 -0.027 0.000 1.047 33 V CA 1.991 64.282 62.300 -0.016 0.000 1.015 33 V CB -0.908 30.919 31.823 0.006 0.000 0.642 33 V HN 0.483 nan 8.190 nan 0.000 0.446 34 L N -0.489 120.745 121.223 0.018 0.000 2.012 34 L HA -0.285 4.116 4.340 0.102 0.000 0.210 34 L C 2.738 179.590 176.870 -0.031 0.000 1.073 34 L CA 1.908 56.785 54.840 0.061 0.000 0.748 34 L CB -0.769 41.369 42.059 0.132 0.000 0.891 34 L HN 0.400 nan 8.230 nan 0.000 0.431 35 Q N -0.035 119.747 119.800 -0.030 0.000 2.096 35 Q HA -0.273 4.128 4.340 0.102 0.000 0.204 35 Q C 2.238 178.171 176.000 -0.111 0.000 0.982 35 Q CA 1.813 57.581 55.803 -0.057 0.000 0.850 35 Q CB -0.173 28.542 28.738 -0.038 0.000 0.901 35 Q HN 0.402 nan 8.270 nan 0.000 0.422 36 K N 1.095 121.429 120.400 -0.109 0.000 2.026 36 K HA -0.156 4.226 4.320 0.102 0.000 0.208 36 K C 1.918 178.391 176.600 -0.212 0.000 1.048 36 K CA 1.207 57.414 56.287 -0.132 0.000 0.929 36 K CB -0.092 32.350 32.500 -0.095 0.000 0.713 36 K HN 0.142 nan 8.250 nan 0.000 0.439 37 I N 1.321 121.724 120.570 -0.278 0.000 2.361 37 I HA -0.251 3.980 4.170 0.102 0.000 0.251 37 I C 2.301 178.085 176.117 -0.555 0.000 1.133 37 I CA 0.436 61.465 61.300 -0.452 0.000 1.413 37 I CB -0.235 37.362 38.000 -0.672 0.000 1.073 37 I HN 0.249 nan 8.210 nan 0.000 0.424 38 L N 1.007 121.952 121.223 -0.464 0.000 2.042 38 L HA -0.226 4.175 4.340 0.102 0.000 0.210 38 L C 2.308 179.009 176.870 -0.282 0.000 1.076 38 L CA 1.926 56.569 54.840 -0.329 0.000 0.749 38 L CB -0.662 41.302 42.059 -0.158 0.000 0.893 38 L HN 0.195 nan 8.230 nan 0.000 0.432 39 E N -0.545 119.505 120.200 -0.250 0.000 2.085 39 E HA -0.244 4.168 4.350 0.102 0.000 0.194 39 E C 1.818 178.211 176.600 -0.344 0.000 0.994 39 E CA 1.367 57.625 56.400 -0.237 0.000 0.801 39 E CB -0.122 29.466 29.700 -0.187 0.000 0.743 39 E HN 0.584 nan 8.360 nan 0.000 0.453 40 D N 0.401 120.548 120.400 -0.421 0.000 2.084 40 D HA -0.156 4.546 4.640 0.102 0.000 0.194 40 D C 1.915 177.670 176.300 -0.908 0.000 0.990 40 D CA 0.916 54.527 54.000 -0.648 0.000 0.826 40 D CB -0.107 40.358 40.800 -0.557 0.000 0.971 40 D HN 0.117 nan 8.370 nan 0.000 0.453 41 E N 1.130 120.962 120.200 -0.614 0.000 2.058 41 E HA -0.178 4.234 4.350 0.102 0.000 0.194 41 E C 2.061 178.466 176.600 -0.325 0.000 0.997 41 E CA 0.788 56.939 56.400 -0.415 0.000 0.801 41 E CB -0.433 29.144 29.700 -0.204 0.000 0.746 41 E HN 0.539 nan 8.360 nan 0.000 0.450 42 E N 0.919 120.947 120.200 -0.286 0.000 2.097 42 E HA -0.219 4.193 4.350 0.102 0.000 0.196 42 E C 2.148 178.596 176.600 -0.254 0.000 1.000 42 E CA 1.256 57.528 56.400 -0.213 0.000 0.804 42 E CB -0.185 29.412 29.700 -0.172 0.000 0.740 42 E HN 0.166 nan 8.360 nan 0.000 0.454 43 K N 0.739 120.896 120.400 -0.406 0.000 2.057 43 K HA -0.203 4.178 4.320 0.102 0.000 0.207 43 K C 1.902 178.117 176.600 -0.643 0.000 1.049 43 K CA 1.577 57.524 56.287 -0.566 0.000 0.931 43 K CB -0.155 31.881 32.500 -0.773 0.000 0.714 43 K HN 0.316 nan 8.250 nan 0.000 0.440 44 H N 0.012 118.752 119.070 -0.550 0.000 2.387 44 H HA -0.110 4.515 4.556 0.114 0.000 0.299 44 H C 2.175 177.459 175.328 -0.074 0.000 1.099 44 H CA 1.417 57.281 56.048 -0.307 0.000 1.315 44 H CB -0.046 29.606 29.762 -0.184 0.000 1.380 44 H HN 0.184 nan 8.280 nan 0.000 0.513 45 I N 0.948 121.529 120.570 0.018 0.000 2.179 45 I HA -0.242 3.989 4.170 0.102 0.000 0.242 45 I C 2.191 178.412 176.117 0.173 0.000 1.088 45 I CA 1.407 62.740 61.300 0.054 0.000 1.357 45 I CB -0.209 37.741 38.000 -0.084 0.000 1.051 45 I HN 0.318 nan 8.210 nan 0.000 0.409 46 E N -0.069 120.189 120.200 0.097 0.000 2.077 46 E HA -0.224 4.188 4.350 0.102 0.000 0.193 46 E C 2.062 178.848 176.600 0.310 0.000 0.989 46 E CA 1.245 57.744 56.400 0.165 0.000 0.800 46 E CB -0.169 29.598 29.700 0.113 0.000 0.746 46 E HN 0.470 nan 8.360 nan 0.000 0.452 47 W N 0.554 121.903 121.300 0.082 0.000 2.342 47 W HA -0.125 4.610 4.660 0.125 0.000 0.297 47 W C 2.026 178.576 176.519 0.053 0.000 1.213 47 W CA 0.418 57.802 57.345 0.064 0.000 1.251 47 W CB -0.884 28.623 29.460 0.078 0.000 1.136 47 W HN 0.143 nan 8.180 nan 0.000 0.526 48 L N 0.156 121.569 121.223 0.315 0.000 2.156 48 L HA -0.116 4.286 4.340 0.102 0.000 0.208 48 L C 2.062 179.004 176.870 0.120 0.000 1.095 48 L CA 1.747 56.705 54.840 0.198 0.000 0.770 48 L CB -1.026 41.188 42.059 0.259 0.000 0.914 48 L HN 0.001 nan 8.230 nan 0.000 0.439 49 E N -1.676 118.618 120.200 0.155 0.000 2.216 49 E HA -0.131 4.280 4.350 0.102 0.000 0.192 49 E C 1.893 178.523 176.600 0.050 0.000 0.988 49 E CA 1.397 57.838 56.400 0.068 0.000 0.834 49 E CB 0.063 29.829 29.700 0.110 0.000 0.772 49 E HN 0.589 nan 8.360 nan 0.000 0.479 50 T N -1.088 113.518 114.554 0.087 0.000 3.037 50 T HA 0.051 4.462 4.350 0.102 0.000 0.252 50 T C 0.921 175.634 174.700 0.022 0.000 1.073 50 T CA -0.346 61.786 62.100 0.055 0.000 1.091 50 T CB 0.010 68.923 68.868 0.075 0.000 0.935 50 T HN -0.037 nan 8.240 nan 0.000 0.488 51 I N 3.008 123.589 120.570 0.019 0.000 2.357 51 I HA 0.420 4.652 4.170 0.102 0.000 0.300 51 I C -0.642 175.472 176.117 -0.005 0.000 1.159 51 I CA -0.032 61.263 61.300 -0.008 0.000 1.339 51 I CB -1.351 36.638 38.000 -0.018 0.000 1.458 51 I HN 0.245 nan 8.210 nan 0.000 0.577 52 N N 0.000 118.696 118.700 -0.006 0.000 1.763 52 N HA 0.000 4.801 4.740 0.102 0.000 0.220 52 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 52 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 52 N HN 0.000 nan 8.380 nan 0.000 0.667