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 2bqw_1_A DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.301 176.300 0.002 0.000 0.893 -2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 -2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 -1 K N 2.124 122.525 120.400 0.002 0.000 2.395 -1 K HA 0.627 4.947 4.320 -0.000 0.000 0.247 -1 K C 0.236 176.836 176.600 0.000 0.000 0.973 -1 K CA -0.728 55.559 56.287 0.000 0.000 0.828 -1 K CB 1.333 33.833 32.500 0.000 0.000 1.272 -1 K HN 0.427 nan 8.250 nan 0.000 0.439 0 L N -0.352 120.869 121.223 -0.003 0.000 6.402 0 L HA -0.514 3.825 4.340 -0.000 0.000 0.053 0 L C 1.222 178.091 176.870 -0.001 0.000 1.852 0 L CA 1.179 56.016 54.840 -0.005 0.000 1.743 0 L CB -1.283 40.772 42.059 -0.006 0.000 2.654 0 L HN 0.836 nan 8.230 nan 0.000 1.008 1 c N -0.328 118.273 118.600 0.002 0.000 2.401 1 c HA -0.144 4.426 4.570 -0.000 0.000 0.286 1 c C 2.679 176.778 174.090 0.014 0.000 1.332 1 c CA 1.264 57.600 56.329 0.012 0.000 1.795 1 c CB -1.251 41.276 42.510 0.028 0.000 1.922 1 c HN 0.646 nan 8.230 nan 0.000 0.520 2 S N -0.273 115.434 115.700 0.011 0.000 2.481 2 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 2 S C 0.429 175.033 174.600 0.007 0.000 0.996 2 S CA 0.400 58.606 58.200 0.010 0.000 0.942 2 S CB -0.156 63.049 63.200 0.008 0.000 0.768 2 S HN 0.526 nan 8.310 nan 0.000 0.520 3 L N 2.595 123.821 121.223 0.004 0.000 2.262 3 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 3 L C -0.279 176.591 176.870 0.001 0.000 1.035 3 L CA -0.239 54.602 54.840 0.002 0.000 0.820 3 L CB 0.262 42.320 42.059 -0.000 0.000 1.204 3 L HN -0.008 nan 8.230 nan 0.000 0.424 4 D N 3.798 124.199 120.400 0.001 0.000 2.706 4 D HA -0.313 4.327 4.640 -0.000 0.000 0.230 4 D C 0.687 176.987 176.300 -0.000 0.000 1.184 4 D CA 1.492 55.492 54.000 -0.000 0.000 0.628 4 D CB -0.915 39.883 40.800 -0.003 0.000 1.019 4 D HN 0.935 nan 8.370 nan 0.000 0.415 5 N N -0.931 117.772 118.700 0.005 0.000 2.725 5 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 5 N C 0.976 176.490 175.510 0.006 0.000 1.103 5 N CA 2.203 55.259 53.050 0.010 0.000 0.707 5 N CB -1.237 37.253 38.487 0.006 0.000 1.043 5 N HN 1.042 nan 8.380 nan 0.000 0.553 6 G N 0.009 108.809 108.800 0.001 0.000 2.212 6 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.267 6 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.267 6 G C 0.468 175.362 174.900 -0.011 0.000 1.002 6 G CA 1.220 46.316 45.100 -0.007 0.000 0.729 6 G HN 1.115 nan 8.290 nan 0.000 0.517 7 D N -2.988 117.407 120.400 -0.009 0.000 3.077 7 D HA -0.209 4.431 4.640 -0.000 0.000 0.212 7 D C 0.775 177.065 176.300 -0.017 0.000 1.125 7 D CA 1.306 55.299 54.000 -0.013 0.000 0.970 7 D CB -1.700 39.093 40.800 -0.012 0.000 1.110 7 D HN 0.843 nan 8.370 nan 0.000 0.419 8 c N 0.237 118.827 118.600 -0.016 0.000 2.605 8 c HA 0.251 4.821 4.570 -0.000 0.000 0.404 8 c C 1.891 175.953 174.090 -0.047 0.000 1.284 8 c CA -0.609 55.706 56.329 -0.024 0.000 2.199 8 c CB 0.924 43.430 42.510 -0.007 0.000 2.647 8 c HN 0.252 nan 8.230 nan 0.000 0.604 9 D N -0.116 120.241 120.400 -0.072 0.000 2.144 9 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 9 D C 1.468 177.669 176.300 -0.164 0.000 0.978 9 D CA 1.567 55.504 54.000 -0.106 0.000 0.833 9 D CB 0.334 41.062 40.800 -0.120 0.000 0.961 9 D HN 0.724 nan 8.370 nan 0.000 0.470 10 Q N -1.648 118.030 119.800 -0.204 0.000 3.011 10 Q HA 0.251 4.590 4.340 -0.000 0.000 0.223 10 Q C -0.526 175.391 176.000 -0.140 0.000 1.127 10 Q CA -0.778 54.835 55.803 -0.316 0.000 0.412 10 Q CB 0.259 28.580 28.738 -0.695 0.000 5.323 10 Q HN -0.071 nan 8.270 nan 0.000 0.286 11 F N 1.496 121.433 119.950 -0.022 0.000 2.612 11 F HA 0.104 4.631 4.527 -0.000 0.000 0.389 11 F C 0.244 176.097 175.800 0.088 0.000 1.055 11 F CA -0.734 57.283 58.000 0.028 0.000 1.232 11 F CB 0.104 39.121 39.000 0.028 0.000 1.044 11 F HN 0.220 nan 8.300 nan 0.000 0.560 12 c N 7.074 125.853 118.600 0.299 0.000 2.396 12 c HA 0.658 5.228 4.570 -0.000 0.000 0.321 12 c C -0.942 173.293 174.090 0.242 0.000 1.233 12 c CA -0.329 56.120 56.329 0.200 0.000 1.440 12 c CB -0.033 42.532 42.510 0.091 0.000 2.110 12 c HN 0.915 nan 8.230 nan 0.000 0.473 13 H N 2.494 121.591 119.070 0.044 0.000 2.771 13 H HA 0.511 5.067 4.556 -0.000 0.000 0.361 13 H C -1.167 174.170 175.328 0.016 0.000 1.108 13 H CA -0.752 55.309 56.048 0.023 0.000 1.201 13 H CB 0.835 30.603 29.762 0.011 0.000 1.681 13 H HN 0.659 nan 8.280 nan 0.000 0.534 14 E N 2.308 122.535 120.200 0.045 0.000 2.194 14 E HA 0.218 4.568 4.350 -0.000 0.000 0.284 14 E C -0.639 175.970 176.600 0.014 0.000 1.035 14 E CA -0.444 55.953 56.400 -0.005 0.000 0.836 14 E CB 0.925 30.632 29.700 0.011 0.000 1.070 14 E HN 0.657 nan 8.360 nan 0.000 0.401 15 E N 3.694 123.882 120.200 -0.019 0.000 2.325 15 E HA 0.110 4.460 4.350 -0.000 0.000 0.248 15 E C -0.966 175.631 176.600 -0.004 0.000 0.912 15 E CA -0.932 55.473 56.400 0.009 0.000 0.782 15 E CB 1.256 30.970 29.700 0.024 0.000 1.264 15 E HN 0.409 nan 8.360 nan 0.000 0.417 16 Q N 3.968 123.770 119.800 0.003 0.000 2.401 16 Q HA -0.283 4.057 4.340 -0.000 0.000 0.344 16 Q C -0.791 175.206 176.000 -0.006 0.000 1.395 16 Q CA 0.896 56.699 55.803 -0.000 0.000 0.889 16 Q CB -1.717 27.021 28.738 -0.000 0.000 1.081 16 Q HN 1.032 nan 8.270 nan 0.000 0.325 17 N N 0.365 119.063 118.700 -0.005 0.000 2.651 17 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 17 N C -1.063 174.439 175.510 -0.013 0.000 1.054 17 N CA 1.184 54.230 53.050 -0.007 0.000 0.765 17 N CB -0.212 38.273 38.487 -0.004 0.000 0.988 17 N HN 0.492 nan 8.380 nan 0.000 0.543 18 S N -0.783 114.905 115.700 -0.020 0.000 2.546 18 S HA 0.499 4.969 4.470 -0.000 0.000 0.274 18 S C -0.285 174.284 174.600 -0.052 0.000 1.121 18 S CA -0.809 57.373 58.200 -0.030 0.000 0.887 18 S CB 1.764 64.947 63.200 -0.029 0.000 1.094 18 S HN 0.011 nan 8.310 nan 0.000 0.474 19 V N 3.342 123.221 119.914 -0.057 0.000 2.834 19 V HA 0.576 4.696 4.120 -0.000 0.000 0.301 19 V C -0.402 175.610 176.094 -0.135 0.000 1.066 19 V CA -0.182 62.068 62.300 -0.085 0.000 1.052 19 V CB 1.524 33.314 31.823 -0.055 0.000 1.021 19 V HN 0.695 nan 8.190 nan 0.000 0.480 20 V N 2.959 122.729 119.914 -0.240 0.000 2.577 20 V HA 0.266 4.386 4.120 -0.000 0.000 0.294 20 V C -0.393 175.511 176.094 -0.318 0.000 1.052 20 V CA -0.569 61.537 62.300 -0.324 0.000 0.891 20 V CB 1.659 33.180 31.823 -0.503 0.000 1.017 20 V HN 1.021 nan 8.190 nan 0.000 0.436 21 c N 3.580 122.126 118.600 -0.089 0.000 2.398 21 c HA 0.922 5.491 4.570 -0.000 0.000 0.364 21 c C 0.692 174.861 174.090 0.132 0.000 1.219 21 c CA -0.361 55.988 56.329 0.033 0.000 2.312 21 c CB 0.935 43.452 42.510 0.011 0.000 2.428 21 c HN 1.012 nan 8.230 nan 0.000 0.564 22 S N 0.037 115.860 115.700 0.206 0.000 2.570 22 S HA 0.744 5.214 4.470 -0.000 0.000 0.270 22 S C -1.246 173.448 174.600 0.156 0.000 1.149 22 S CA -0.715 57.626 58.200 0.235 0.000 0.837 22 S CB 0.558 63.968 63.200 0.350 0.000 1.124 22 S HN 0.841 nan 8.310 nan 0.000 0.465 23 c N 1.408 120.073 118.600 0.108 0.000 2.614 23 c HA 0.963 5.532 4.570 -0.000 0.000 0.320 23 c C 1.159 175.291 174.090 0.070 0.000 1.200 23 c CA -0.609 55.647 56.329 -0.122 0.000 1.700 23 c CB 0.789 43.247 42.510 -0.086 0.000 2.275 23 c HN 1.227 nan 8.230 nan 0.000 0.492 24 A N 1.717 124.457 122.820 -0.134 0.000 2.409 24 A HA 0.368 4.688 4.320 -0.000 0.000 0.246 24 A C 0.389 178.134 177.584 0.269 0.000 1.099 24 A CA -0.094 52.093 52.037 0.249 0.000 0.789 24 A CB 0.123 19.191 19.000 0.114 0.000 1.053 24 A HN 0.897 nan 8.150 nan 0.000 0.503 25 R N -0.074 120.571 120.500 0.242 0.000 2.480 25 R HA 0.298 4.637 4.340 -0.000 0.000 0.303 25 R C 1.101 177.519 176.300 0.198 0.000 0.985 25 R CA 1.191 57.402 56.100 0.184 0.000 1.051 25 R CB -0.190 30.187 30.300 0.128 0.000 0.935 25 R HN 1.445 nan 8.270 nan 0.000 0.410 26 G N 1.785 110.667 108.800 0.136 0.000 2.211 26 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 26 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 26 G C -0.687 174.135 174.900 -0.130 0.000 0.997 26 G CA -0.607 44.495 45.100 0.002 0.000 0.652 26 G HN 0.526 nan 8.290 nan 0.000 0.500 27 Y N 0.728 121.033 120.300 0.009 0.000 2.570 27 Y HA 0.710 5.260 4.550 -0.001 0.000 0.345 27 Y C 0.575 176.478 175.900 0.006 0.000 1.014 27 Y CA -0.172 57.925 58.100 -0.006 0.000 1.063 27 Y CB 2.214 40.655 38.460 -0.032 0.000 1.272 27 Y HN 0.324 nan 8.280 nan 0.000 0.477 28 T N -0.434 114.220 114.554 0.168 0.000 2.893 28 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 28 T C -1.122 173.633 174.700 0.092 0.000 1.028 28 T CA -0.880 61.282 62.100 0.103 0.000 0.995 28 T CB 1.471 70.374 68.868 0.059 0.000 1.051 28 T HN 0.469 nan 8.240 nan 0.000 0.470 29 L N 2.975 124.240 121.223 0.071 0.000 2.455 29 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 29 L C 0.763 177.657 176.870 0.039 0.000 1.174 29 L CA 0.294 55.165 54.840 0.051 0.000 0.869 29 L CB -0.369 41.720 42.059 0.050 0.000 1.130 29 L HN 1.061 nan 8.230 nan 0.000 0.474 30 A N 3.749 126.587 122.820 0.030 0.000 2.292 30 A HA 0.126 4.446 4.320 -0.000 0.000 0.265 30 A C 1.178 178.772 177.584 0.016 0.000 1.133 30 A CA 0.118 52.169 52.037 0.023 0.000 0.807 30 A CB -0.052 18.959 19.000 0.018 0.000 1.102 30 A HN 0.882 nan 8.150 nan 0.000 0.502 31 D N 0.009 120.416 120.400 0.012 0.000 2.123 31 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 31 D C 1.160 177.464 176.300 0.006 0.000 0.992 31 D CA 1.988 55.993 54.000 0.008 0.000 0.833 31 D CB -0.140 40.663 40.800 0.006 0.000 0.954 31 D HN 0.684 nan 8.370 nan 0.000 0.455 32 N N -0.098 118.604 118.700 0.004 0.000 2.575 32 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 32 N C 1.318 176.827 175.510 -0.001 0.000 1.200 32 N CA 1.011 54.061 53.050 0.000 0.000 0.897 32 N CB -0.594 37.891 38.487 -0.002 0.000 0.990 32 N HN 0.122 nan 8.380 nan 0.000 0.449 33 G N -0.375 108.427 108.800 0.003 0.000 2.296 33 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.282 33 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.282 33 G C 0.689 175.588 174.900 -0.002 0.000 1.014 33 G CA 1.213 46.316 45.100 0.004 0.000 0.812 33 G HN 0.554 nan 8.290 nan 0.000 0.508 34 K N -0.977 119.421 120.400 -0.004 0.000 2.494 34 K HA 0.518 4.838 4.320 -0.000 0.000 0.201 34 K C 1.534 178.122 176.600 -0.019 0.000 1.338 34 K CA 0.356 56.636 56.287 -0.012 0.000 0.935 34 K CB 0.425 32.917 32.500 -0.013 0.000 1.514 34 K HN 0.462 nan 8.250 nan 0.000 0.490 35 A N 1.074 123.887 122.820 -0.013 0.000 2.296 35 A HA 0.404 4.724 4.320 -0.000 0.000 0.264 35 A C -0.347 177.232 177.584 -0.008 0.000 1.097 35 A CA -0.192 51.835 52.037 -0.016 0.000 0.811 35 A CB 0.383 19.382 19.000 -0.002 0.000 1.072 35 A HN 0.410 nan 8.150 nan 0.000 0.495 36 c N 1.480 120.077 118.600 -0.006 0.000 2.340 36 c HA 0.528 5.098 4.570 -0.000 0.000 0.323 36 c C -0.428 173.777 174.090 0.193 0.000 1.260 36 c CA -0.632 55.727 56.329 0.050 0.000 1.464 36 c CB -0.077 42.354 42.510 -0.132 0.000 2.156 36 c HN 0.564 nan 8.230 nan 0.000 0.476 37 I N 4.725 125.405 120.570 0.184 0.000 2.336 37 I HA 0.341 4.510 4.170 -0.000 0.000 0.292 37 I C -2.202 173.950 176.117 0.058 0.000 0.991 37 I CA -2.985 58.387 61.300 0.121 0.000 1.227 37 I CB 0.973 39.000 38.000 0.046 0.000 1.366 37 I HN 0.255 nan 8.210 nan 0.000 0.466 38 P HA 0.116 nan 4.420 nan 0.000 0.265 38 P C 0.697 177.860 177.300 -0.229 0.000 1.193 38 P CA 0.264 63.110 63.100 -0.423 0.000 0.765 38 P CB 0.780 32.272 31.700 -0.347 0.000 0.823 39 T N 0.720 115.132 114.554 -0.237 0.000 2.852 39 T HA 0.156 4.506 4.350 -0.000 0.000 0.256 39 T C 0.949 175.584 174.700 -0.110 0.000 1.038 39 T CA 1.288 63.315 62.100 -0.121 0.000 1.141 39 T CB -0.188 68.631 68.868 -0.080 0.000 0.869 39 T HN 0.588 nan 8.240 nan 0.000 0.439 40 G N 1.375 110.096 108.800 -0.131 0.000 3.105 40 G HA2 0.621 4.581 3.960 -0.000 0.000 0.277 40 G HA3 0.621 4.581 3.960 -0.000 0.000 0.277 40 G C -2.829 171.990 174.900 -0.135 0.000 1.375 40 G CA -1.189 43.850 45.100 -0.102 0.000 0.962 40 G HN 0.019 nan 8.290 nan 0.000 0.541 41 P HA 0.208 nan 4.420 nan 0.000 0.274 41 P C -1.162 176.043 177.300 -0.158 0.000 1.231 41 P CA 0.080 63.026 63.100 -0.257 0.000 0.790 41 P CB 0.369 31.894 31.700 -0.291 0.000 0.951 42 Y N -1.502 118.764 120.300 -0.056 0.000 3.057 42 Y HA -0.143 4.407 4.550 -0.000 0.000 0.192 42 Y C -1.475 174.387 175.900 -0.064 0.000 1.448 42 Y CA -0.354 57.719 58.100 -0.045 0.000 1.065 42 Y CB -2.886 35.558 38.460 -0.027 0.000 1.369 42 Y HN 0.415 nan 8.280 nan 0.000 0.460 43 P HA 0.311 nan 4.420 nan 0.000 0.275 43 P C 0.498 177.820 177.300 0.036 0.000 1.227 43 P CA -0.147 62.876 63.100 -0.128 0.000 0.781 43 P CB 0.894 32.328 31.700 -0.442 0.000 0.906 44 C N 0.523 119.884 119.300 0.102 0.000 2.641 44 C HA 0.449 4.909 4.460 -0.000 0.000 0.412 44 C C 1.599 176.716 174.990 0.212 0.000 1.312 44 C CA 0.581 59.698 59.018 0.164 0.000 1.838 44 C CB -1.412 26.433 27.740 0.174 0.000 2.682 44 C HN 1.032 nan 8.230 nan 0.000 0.627 45 G N 1.998 110.879 108.800 0.134 0.000 2.148 45 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.254 45 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.254 45 G C -0.217 174.743 174.900 0.100 0.000 0.981 45 G CA 0.536 45.698 45.100 0.103 0.000 0.670 45 G HN 0.912 nan 8.290 nan 0.000 0.528 46 K N 0.454 120.920 120.400 0.110 0.000 2.345 46 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 46 K C 0.318 176.968 176.600 0.084 0.000 0.934 46 K CA -0.574 55.770 56.287 0.095 0.000 0.801 46 K CB 1.591 34.153 32.500 0.103 0.000 1.137 46 K HN 0.461 nan 8.250 nan 0.000 0.424 47 Q N 0.700 120.538 119.800 0.064 0.000 2.314 47 Q HA 0.074 4.414 4.340 -0.000 0.000 0.258 47 Q C 0.629 176.672 176.000 0.072 0.000 0.954 47 Q CA 0.034 55.871 55.803 0.057 0.000 0.890 47 Q CB 0.584 29.346 28.738 0.040 0.000 1.210 47 Q HN 0.597 nan 8.270 nan 0.000 0.410 48 T N 0.549 115.155 114.554 0.087 0.000 3.500 48 T HA 0.214 4.564 4.350 -0.000 0.000 0.244 48 T C 0.524 175.269 174.700 0.075 0.000 0.962 48 T CA -0.250 61.920 62.100 0.117 0.000 0.932 48 T CB -0.501 68.466 68.868 0.164 0.000 1.096 48 T HN 0.332 nan 8.240 nan 0.000 0.617 49 L N 0.000 121.254 121.223 0.051 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.861 54.840 0.035 0.000 0.813 49 L CB 0.000 42.075 42.059 0.026 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502