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 1nfw_1_B DATA FIRST_RESID 0 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL DATA SEQUENCE E 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.874 176.870 0.007 0.000 1.165 0 L CA 0.000 54.845 54.840 0.009 0.000 0.813 0 L CB 0.000 42.067 42.059 0.013 0.000 0.961 1 c N 0.552 119.156 118.600 0.007 0.000 2.422 1 c HA -0.042 4.528 4.570 0.000 0.000 0.286 1 c C 2.412 176.500 174.090 -0.003 0.000 1.412 1 c CA 1.445 57.777 56.329 0.004 0.000 1.786 1 c CB -0.920 41.587 42.510 -0.005 0.000 1.835 1 c HN 0.569 nan 8.230 nan 0.000 0.533 2 S N -0.407 115.290 115.700 -0.005 0.000 2.562 2 S HA 0.138 4.608 4.470 0.000 0.000 0.221 2 S C 0.521 175.119 174.600 -0.003 0.000 0.975 2 S CA 0.270 58.466 58.200 -0.007 0.000 0.918 2 S CB -0.029 63.165 63.200 -0.009 0.000 0.772 2 S HN 0.583 nan 8.310 nan 0.000 0.531 3 L N 2.886 124.109 121.223 -0.000 0.000 2.287 3 L HA 0.248 4.588 4.340 0.000 0.000 0.280 3 L C -0.561 176.309 176.870 0.001 0.000 1.055 3 L CA 0.094 54.934 54.840 0.000 0.000 0.863 3 L CB 0.282 42.342 42.059 0.002 0.000 1.245 3 L HN 0.061 nan 8.230 nan 0.000 0.432 4 D N 3.160 123.560 120.400 0.000 0.000 2.686 4 D HA -0.278 4.362 4.640 0.000 0.000 0.235 4 D C 0.876 177.177 176.300 0.001 0.000 1.160 4 D CA 1.302 55.302 54.000 -0.000 0.000 0.645 4 D CB -0.724 40.075 40.800 -0.001 0.000 1.039 4 D HN 0.899 nan 8.370 nan 0.000 0.423 5 N N -0.939 117.763 118.700 0.003 0.000 2.708 5 N HA -0.240 4.500 4.740 0.000 0.000 0.251 5 N C 0.993 176.511 175.510 0.012 0.000 1.123 5 N CA 2.439 55.494 53.050 0.008 0.000 0.739 5 N CB -1.201 37.290 38.487 0.007 0.000 1.113 5 N HN 1.141 nan 8.380 nan 0.000 0.561 6 G N -0.485 108.321 108.800 0.010 0.000 2.166 6 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 6 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 6 G C 0.466 175.372 174.900 0.010 0.000 0.986 6 G CA 0.988 46.096 45.100 0.013 0.000 0.683 6 G HN 0.980 nan 8.290 nan 0.000 0.527 7 D N -2.843 117.560 120.400 0.004 0.000 3.006 7 D HA -0.196 4.444 4.640 0.000 0.000 0.205 7 D C 0.871 177.169 176.300 -0.004 0.000 1.075 7 D CA 1.267 55.267 54.000 -0.000 0.000 1.000 7 D CB -1.748 39.053 40.800 0.001 0.000 1.097 7 D HN 0.885 nan 8.370 nan 0.000 0.426 8 c N 0.255 118.854 118.600 -0.001 0.000 2.605 8 c HA 0.251 4.821 4.570 0.000 0.000 0.404 8 c C 1.963 176.033 174.090 -0.033 0.000 1.284 8 c CA -0.574 55.749 56.329 -0.010 0.000 2.199 8 c CB 0.862 43.378 42.510 0.009 0.000 2.647 8 c HN 0.238 nan 8.230 nan 0.000 0.604 9 D N -0.346 120.017 120.400 -0.062 0.000 2.123 9 D HA -0.020 4.620 4.640 0.000 0.000 0.200 9 D C 1.604 177.823 176.300 -0.136 0.000 0.976 9 D CA 1.519 55.462 54.000 -0.096 0.000 0.831 9 D CB 0.304 41.032 40.800 -0.121 0.000 0.974 9 D HN 0.704 nan 8.370 nan 0.000 0.469 10 Q N -1.449 118.245 119.800 -0.178 0.000 3.016 10 Q HA 0.255 4.595 4.340 0.000 0.000 0.209 10 Q C -0.463 175.524 176.000 -0.022 0.000 1.139 10 Q CA -0.750 54.912 55.803 -0.235 0.000 0.342 10 Q CB 0.277 28.640 28.738 -0.624 0.000 5.522 10 Q HN -0.035 nan 8.270 nan 0.000 0.305 11 F N 1.187 121.110 119.950 -0.045 0.000 2.608 11 F HA 0.137 4.665 4.527 0.000 0.000 0.380 11 F C 0.232 176.034 175.800 0.004 0.000 1.083 11 F CA -1.045 56.946 58.000 -0.014 0.000 1.266 11 F CB 0.101 39.104 39.000 0.005 0.000 1.076 11 F HN 0.227 nan 8.300 nan 0.000 0.574 12 c N 4.677 123.399 118.600 0.203 0.000 2.431 12 c HA 0.651 5.221 4.570 0.000 0.000 0.321 12 c C -0.750 173.400 174.090 0.100 0.000 1.202 12 c CA -0.478 55.924 56.329 0.123 0.000 1.398 12 c CB 0.207 42.757 42.510 0.065 0.000 2.047 12 c HN 0.940 nan 8.230 nan 0.000 0.465 13 H N 2.077 121.171 119.070 0.041 0.000 2.717 13 H HA 0.482 5.038 4.556 -0.000 0.000 0.366 13 H C -0.815 174.522 175.328 0.015 0.000 1.132 13 H CA -0.371 55.688 56.048 0.020 0.000 1.180 13 H CB 1.519 31.290 29.762 0.016 0.000 1.678 13 H HN 0.707 nan 8.280 nan 0.000 0.537 14 E N 3.043 123.387 120.200 0.240 0.000 2.109 14 E HA 0.168 4.518 4.350 0.000 0.000 0.278 14 E C -0.694 176.021 176.600 0.192 0.000 0.954 14 E CA -0.686 55.809 56.400 0.158 0.000 0.779 14 E CB 1.351 31.093 29.700 0.071 0.000 1.093 14 E HN 0.341 nan 8.360 nan 0.000 0.401 15 E N 2.492 122.754 120.200 0.102 0.000 2.187 15 E HA 0.074 4.424 4.350 0.000 0.000 0.268 15 E C -0.688 175.932 176.600 0.032 0.000 0.896 15 E CA -0.794 55.635 56.400 0.049 0.000 0.766 15 E CB 1.624 31.323 29.700 -0.001 0.000 1.142 15 E HN 0.496 nan 8.360 nan 0.000 0.408 16 Q N 1.770 121.585 119.800 0.024 0.000 2.388 16 Q HA -0.323 4.017 4.340 0.000 0.000 0.346 16 Q C -0.392 175.619 176.000 0.019 0.000 1.319 16 Q CA 1.097 56.910 55.803 0.017 0.000 1.023 16 Q CB -1.982 26.761 28.738 0.009 0.000 1.247 16 Q HN 0.812 nan 8.270 nan 0.000 0.411 17 N N -2.181 116.533 118.700 0.024 0.000 2.800 17 N HA -0.205 4.535 4.740 0.000 0.000 0.250 17 N C -0.915 174.608 175.510 0.022 0.000 1.078 17 N CA 1.070 54.133 53.050 0.021 0.000 0.804 17 N CB -0.496 38.000 38.487 0.014 0.000 1.135 17 N HN 0.638 nan 8.380 nan 0.000 0.565 18 S N -0.785 114.932 115.700 0.027 0.000 2.568 18 S HA 0.666 5.136 4.470 0.000 0.000 0.293 18 S C -0.365 174.258 174.600 0.038 0.000 1.089 18 S CA -0.668 57.548 58.200 0.027 0.000 0.945 18 S CB 1.726 64.938 63.200 0.021 0.000 1.077 18 S HN 0.047 nan 8.310 nan 0.000 0.485 19 V N 3.617 123.552 119.914 0.035 0.000 2.465 19 V HA 0.482 4.602 4.120 0.000 0.000 0.279 19 V C -0.517 175.606 176.094 0.049 0.000 1.045 19 V CA -0.276 62.051 62.300 0.046 0.000 0.938 19 V CB 1.384 33.227 31.823 0.035 0.000 0.986 19 V HN 0.658 nan 8.190 nan 0.000 0.467 20 V N 4.713 124.669 119.914 0.071 0.000 2.483 20 V HA 0.380 4.500 4.120 0.000 0.000 0.297 20 V C -0.111 176.035 176.094 0.086 0.000 1.027 20 V CA -0.557 61.782 62.300 0.064 0.000 0.855 20 V CB 1.624 33.477 31.823 0.051 0.000 0.995 20 V HN 0.976 nan 8.190 nan 0.000 0.424 21 c N 3.768 122.406 118.600 0.064 0.000 2.364 21 c HA 0.923 5.493 4.570 0.000 0.000 0.356 21 c C 0.755 174.889 174.090 0.073 0.000 1.201 21 c CA -0.325 56.045 56.329 0.068 0.000 2.227 21 c CB 1.054 43.581 42.510 0.030 0.000 2.387 21 c HN 1.047 nan 8.230 nan 0.000 0.546 22 S N 0.082 115.837 115.700 0.092 0.000 2.688 22 S HA 0.846 5.316 4.470 0.000 0.000 0.275 22 S C -1.133 173.433 174.600 -0.056 0.000 1.175 22 S CA -0.628 57.629 58.200 0.094 0.000 0.818 22 S CB 0.781 64.114 63.200 0.221 0.000 1.157 22 S HN 0.844 nan 8.310 nan 0.000 0.482 23 c N 0.574 119.111 118.600 -0.106 0.000 3.154 23 c HA 0.965 5.535 4.570 0.000 0.000 0.312 23 c C 0.873 174.747 174.090 -0.361 0.000 1.349 23 c CA -0.486 55.589 56.329 -0.424 0.000 1.518 23 c CB 1.020 43.405 42.510 -0.208 0.000 1.934 23 c HN 1.266 nan 8.230 nan 0.000 0.462 24 A N 0.824 123.314 122.820 -0.550 0.000 2.386 24 A HA 0.498 4.818 4.320 0.000 0.000 0.246 24 A C 0.314 177.997 177.584 0.165 0.000 1.089 24 A CA -0.019 51.972 52.037 -0.076 0.000 0.790 24 A CB 0.108 19.055 19.000 -0.088 0.000 1.042 24 A HN 0.882 nan 8.150 nan 0.000 0.497 25 R N -0.267 120.351 120.500 0.196 0.000 2.502 25 R HA 0.337 4.677 4.340 0.000 0.000 0.292 25 R C 1.221 177.617 176.300 0.159 0.000 0.998 25 R CA 1.680 57.873 56.100 0.156 0.000 1.056 25 R CB -0.062 30.311 30.300 0.123 0.000 0.939 25 R HN 1.583 nan 8.270 nan 0.000 0.411 26 G N 2.141 110.995 108.800 0.091 0.000 2.179 26 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 26 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 26 G C -0.823 173.961 174.900 -0.192 0.000 0.990 26 G CA -0.368 44.709 45.100 -0.038 0.000 0.646 26 G HN 0.547 nan 8.290 nan 0.000 0.517 27 Y N 0.425 120.709 120.300 -0.027 0.000 2.576 27 Y HA 0.686 5.236 4.550 -0.000 0.000 0.346 27 Y C 0.524 176.403 175.900 -0.035 0.000 1.018 27 Y CA -0.091 57.982 58.100 -0.044 0.000 1.050 27 Y CB 2.327 40.738 38.460 -0.082 0.000 1.280 27 Y HN 0.307 nan 8.280 nan 0.000 0.474 28 T N 0.015 114.646 114.554 0.128 0.000 2.861 28 T HA 0.486 4.836 4.350 0.000 0.000 0.287 28 T C -1.176 173.558 174.700 0.057 0.000 1.003 28 T CA -0.840 61.301 62.100 0.068 0.000 0.977 28 T CB 1.573 70.461 68.868 0.033 0.000 0.996 28 T HN 0.418 nan 8.240 nan 0.000 0.448 29 L N 3.222 124.466 121.223 0.035 0.000 2.462 29 L HA 0.554 4.894 4.340 0.000 0.000 0.272 29 L C 0.900 177.780 176.870 0.017 0.000 1.166 29 L CA 0.266 55.118 54.840 0.019 0.000 0.880 29 L CB -0.508 41.561 42.059 0.016 0.000 1.142 29 L HN 1.046 nan 8.230 nan 0.000 0.473 30 A N 3.832 126.659 122.820 0.013 0.000 2.364 30 A HA 0.046 4.366 4.320 0.000 0.000 0.258 30 A C 1.045 178.634 177.584 0.008 0.000 1.131 30 A CA 0.345 52.389 52.037 0.010 0.000 0.800 30 A CB -0.068 18.937 19.000 0.008 0.000 1.086 30 A HN 0.871 nan 8.150 nan 0.000 0.508 31 D N -0.436 119.968 120.400 0.006 0.000 2.219 31 D HA -0.130 4.510 4.640 0.000 0.000 0.205 31 D C 1.378 177.680 176.300 0.004 0.000 0.970 31 D CA 1.746 55.749 54.000 0.005 0.000 0.851 31 D CB -0.078 40.724 40.800 0.003 0.000 0.943 31 D HN 0.680 nan 8.370 nan 0.000 0.488 32 N N -0.358 118.344 118.700 0.004 0.000 2.461 32 N HA 0.023 4.763 4.740 0.000 0.000 0.188 32 N C 1.310 176.822 175.510 0.004 0.000 1.134 32 N CA 0.887 53.938 53.050 0.003 0.000 0.878 32 N CB -0.221 38.266 38.487 0.001 0.000 0.972 32 N HN 0.080 nan 8.380 nan 0.000 0.456 33 G N -0.114 108.690 108.800 0.005 0.000 2.187 33 G HA2 -0.374 3.586 3.960 0.000 0.000 0.261 33 G HA3 -0.374 3.586 3.960 0.000 0.000 0.261 33 G C 0.724 175.627 174.900 0.005 0.000 1.000 33 G CA 1.155 46.259 45.100 0.007 0.000 0.718 33 G HN 0.564 nan 8.290 nan 0.000 0.519 34 K N -0.724 119.676 120.400 -0.001 0.000 2.494 34 K HA 0.559 4.879 4.320 0.000 0.000 0.201 34 K C 1.494 178.080 176.600 -0.023 0.000 1.338 34 K CA 0.311 56.593 56.287 -0.008 0.000 0.935 34 K CB 0.361 32.858 32.500 -0.005 0.000 1.514 34 K HN 0.532 nan 8.250 nan 0.000 0.490 35 A N 1.272 124.082 122.820 -0.018 0.000 2.425 35 A HA 0.291 4.611 4.320 0.000 0.000 0.242 35 A C -0.226 177.345 177.584 -0.023 0.000 1.077 35 A CA -0.072 51.952 52.037 -0.023 0.000 0.781 35 A CB 0.144 19.139 19.000 -0.008 0.000 1.020 35 A HN 0.423 nan 8.150 nan 0.000 0.494 36 c N 1.754 120.335 118.600 -0.031 0.000 2.345 36 c HA 0.588 5.158 4.570 0.000 0.000 0.323 36 c C 0.013 174.187 174.090 0.140 0.000 1.276 36 c CA -0.335 55.995 56.329 0.002 0.000 1.543 36 c CB -0.446 41.955 42.510 -0.182 0.000 2.211 36 c HN 0.660 nan 8.230 nan 0.000 0.493 37 I N 5.064 125.733 120.570 0.165 0.000 2.377 37 I HA 0.316 4.486 4.170 0.000 0.000 0.293 37 I C -2.241 173.922 176.117 0.078 0.000 0.987 37 I CA -1.964 59.411 61.300 0.126 0.000 1.185 37 I CB 1.585 39.611 38.000 0.042 0.000 1.341 37 I HN 0.321 nan 8.210 nan 0.000 0.455 38 P HA 0.020 nan 4.420 nan 0.000 0.264 38 P C 0.511 177.667 177.300 -0.239 0.000 1.193 38 P CA 0.158 63.015 63.100 -0.404 0.000 0.763 38 P CB 0.686 32.198 31.700 -0.314 0.000 0.810 39 T N 1.290 115.687 114.554 -0.262 0.000 2.985 39 T HA 0.156 4.506 4.350 0.000 0.000 0.266 39 T C 0.874 175.505 174.700 -0.114 0.000 1.076 39 T CA 1.496 63.515 62.100 -0.136 0.000 1.135 39 T CB -0.182 68.625 68.868 -0.102 0.000 0.890 39 T HN 0.647 nan 8.240 nan 0.000 0.480 40 G N 0.529 109.244 108.800 -0.143 0.000 2.753 40 G HA2 0.562 4.522 3.960 0.000 0.000 0.303 40 G HA3 0.562 4.522 3.960 0.000 0.000 0.303 40 G C -3.005 171.826 174.900 -0.116 0.000 1.242 40 G CA -0.881 44.160 45.100 -0.097 0.000 0.810 40 G HN -0.014 nan 8.290 nan 0.000 0.515 41 P HA 0.408 nan 4.420 nan 0.000 0.274 41 P C -1.127 176.151 177.300 -0.036 0.000 1.231 41 P CA -0.102 62.924 63.100 -0.123 0.000 0.790 41 P CB 0.062 31.757 31.700 -0.008 0.000 0.951 42 Y N -1.204 119.065 120.300 -0.052 0.000 2.988 42 Y HA -0.176 4.374 4.550 0.000 0.000 0.193 42 Y C -1.393 174.470 175.900 -0.062 0.000 1.388 42 Y CA -0.385 57.690 58.100 -0.042 0.000 0.904 42 Y CB -2.446 35.999 38.460 -0.025 0.000 1.297 42 Y HN 0.382 nan 8.280 nan 0.000 0.432 43 P HA 0.265 nan 4.420 nan 0.000 0.274 43 P C 0.449 177.763 177.300 0.022 0.000 1.237 43 P CA -0.275 62.739 63.100 -0.143 0.000 0.793 43 P CB 0.781 32.205 31.700 -0.459 0.000 0.977 44 C N -0.657 118.695 119.300 0.087 0.000 2.702 44 C HA 0.492 4.952 4.460 0.000 0.000 0.411 44 C C 1.726 176.846 174.990 0.217 0.000 1.286 44 C CA 0.603 59.720 59.018 0.166 0.000 1.979 44 C CB -1.232 26.615 27.740 0.179 0.000 2.728 44 C HN 1.015 nan 8.230 nan 0.000 0.652 45 G N 1.688 110.572 108.800 0.140 0.000 2.189 45 G HA2 -0.198 3.762 3.960 0.000 0.000 0.267 45 G HA3 -0.198 3.762 3.960 0.000 0.000 0.267 45 G C -0.103 174.855 174.900 0.098 0.000 0.975 45 G CA 0.677 45.841 45.100 0.108 0.000 0.644 45 G HN 0.878 nan 8.290 nan 0.000 0.537 46 K N 1.108 121.574 120.400 0.110 0.000 2.235 46 K HA 0.410 4.730 4.320 0.000 0.000 0.266 46 K C 0.690 177.334 176.600 0.074 0.000 0.980 46 K CA -0.465 55.872 56.287 0.083 0.000 0.849 46 K CB 1.279 33.823 32.500 0.074 0.000 1.098 46 K HN 0.542 nan 8.250 nan 0.000 0.445 47 Q N 0.974 120.808 119.800 0.056 0.000 2.395 47 Q HA 0.053 4.393 4.340 0.000 0.000 0.271 47 Q C 0.181 176.220 176.000 0.065 0.000 1.026 47 Q CA 0.327 56.164 55.803 0.057 0.000 0.900 47 Q CB 0.264 29.026 28.738 0.040 0.000 1.266 47 Q HN 0.569 nan 8.270 nan 0.000 0.430 48 T N -0.690 113.919 114.554 0.092 0.000 2.869 48 T HA 0.347 4.697 4.350 0.000 0.000 0.295 48 T C 0.659 175.405 174.700 0.076 0.000 0.987 48 T CA -0.611 61.563 62.100 0.124 0.000 1.109 48 T CB 0.458 69.459 68.868 0.222 0.000 0.932 48 T HN 0.532 nan 8.240 nan 0.000 0.518 49 L N 1.153 122.404 121.223 0.047 0.000 2.766 49 L HA 0.394 4.734 4.340 0.000 0.000 0.242 49 L C 0.867 177.757 176.870 0.033 0.000 1.136 49 L CA -0.287 54.568 54.840 0.025 0.000 0.933 49 L CB -0.312 41.745 42.059 -0.004 0.000 1.241 49 L HN 0.914 nan 8.230 nan 0.000 0.522 50 E N 0.000 120.241 120.200 0.068 0.000 2.725 50 E HA 0.000 4.350 4.350 0.000 0.000 0.291 50 E CA 0.000 56.448 56.400 0.080 0.000 0.976 50 E CB 0.000 29.721 29.700 0.036 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440