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 1f0r_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 0.000 176.875 176.870 0.009 0.000 1.165 0 L CA 0.000 54.846 54.840 0.010 0.000 0.813 0 L CB 0.000 42.066 42.059 0.012 0.000 0.961 1 c N 0.255 118.860 118.600 0.009 0.000 2.422 1 c HA -0.033 4.537 4.570 -0.000 0.000 0.286 1 c C 2.379 176.469 174.090 -0.001 0.000 1.412 1 c CA 1.338 57.670 56.329 0.006 0.000 1.786 1 c CB -1.025 41.484 42.510 -0.002 0.000 1.835 1 c HN 0.593 nan 8.230 nan 0.000 0.533 2 S N -0.286 115.413 115.700 -0.003 0.000 2.558 2 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 2 S C 0.518 175.117 174.600 -0.002 0.000 0.975 2 S CA 0.207 58.405 58.200 -0.004 0.000 0.912 2 S CB -0.034 63.163 63.200 -0.006 0.000 0.776 2 S HN 0.578 nan 8.310 nan 0.000 0.526 3 L N 3.014 124.237 121.223 0.001 0.000 2.270 3 L HA 0.234 4.574 4.340 -0.000 0.000 0.286 3 L C -0.442 176.429 176.870 0.002 0.000 1.059 3 L CA 0.198 55.039 54.840 0.001 0.000 0.839 3 L CB 0.149 42.210 42.059 0.002 0.000 1.221 3 L HN 0.096 nan 8.230 nan 0.000 0.431 4 D N 3.455 123.855 120.400 0.001 0.000 2.686 4 D HA -0.285 4.355 4.640 -0.000 0.000 0.235 4 D C 0.911 177.212 176.300 0.002 0.000 1.160 4 D CA 1.312 55.312 54.000 0.001 0.000 0.645 4 D CB -0.743 40.057 40.800 0.000 0.000 1.039 4 D HN 0.917 nan 8.370 nan 0.000 0.423 5 N N -0.742 117.960 118.700 0.004 0.000 2.693 5 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 5 N C 1.005 176.522 175.510 0.013 0.000 1.119 5 N CA 2.433 55.488 53.050 0.008 0.000 0.717 5 N CB -1.177 37.315 38.487 0.008 0.000 1.071 5 N HN 1.154 nan 8.380 nan 0.000 0.555 6 G N -0.537 108.269 108.800 0.011 0.000 2.155 6 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 6 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 6 G C 0.474 175.382 174.900 0.012 0.000 0.983 6 G CA 0.904 46.013 45.100 0.015 0.000 0.676 6 G HN 0.954 nan 8.290 nan 0.000 0.528 7 D N -2.688 117.716 120.400 0.007 0.000 3.028 7 D HA -0.202 4.438 4.640 -0.000 0.000 0.207 7 D C 0.885 177.185 176.300 -0.000 0.000 1.100 7 D CA 1.346 55.348 54.000 0.002 0.000 0.995 7 D CB -1.734 39.068 40.800 0.004 0.000 1.108 7 D HN 0.897 nan 8.370 nan 0.000 0.421 8 c N 0.272 118.874 118.600 0.003 0.000 2.605 8 c HA 0.236 4.806 4.570 -0.000 0.000 0.404 8 c C 1.927 176.000 174.090 -0.027 0.000 1.284 8 c CA -0.657 55.669 56.329 -0.004 0.000 2.199 8 c CB 0.915 43.435 42.510 0.018 0.000 2.647 8 c HN 0.221 nan 8.230 nan 0.000 0.604 9 D N -0.344 120.022 120.400 -0.056 0.000 2.149 9 D HA -0.025 4.615 4.640 -0.000 0.000 0.201 9 D C 1.598 177.819 176.300 -0.132 0.000 0.972 9 D CA 1.464 55.411 54.000 -0.088 0.000 0.835 9 D CB 0.322 41.054 40.800 -0.112 0.000 0.966 9 D HN 0.712 nan 8.370 nan 0.000 0.476 10 Q N -1.340 118.359 119.800 -0.168 0.000 3.016 10 Q HA 0.224 4.564 4.340 -0.000 0.000 0.209 10 Q C -0.386 175.609 176.000 -0.009 0.000 1.139 10 Q CA -0.703 54.962 55.803 -0.230 0.000 0.342 10 Q CB 0.202 28.562 28.738 -0.630 0.000 5.522 10 Q HN -0.039 nan 8.270 nan 0.000 0.305 11 F N 1.361 121.296 119.950 -0.025 0.000 2.578 11 F HA 0.169 4.696 4.527 0.000 0.000 0.376 11 F C 0.252 176.079 175.800 0.046 0.000 1.085 11 F CA -1.165 56.844 58.000 0.015 0.000 1.260 11 F CB 0.191 39.236 39.000 0.074 0.000 1.095 11 F HN 0.232 nan 8.300 nan 0.000 0.573 12 c N 4.431 123.154 118.600 0.205 0.000 2.408 12 c HA 0.709 5.279 4.570 -0.000 0.000 0.321 12 c C -0.723 173.395 174.090 0.046 0.000 1.245 12 c CA -0.423 55.983 56.329 0.128 0.000 1.523 12 c CB 0.065 42.610 42.510 0.059 0.000 2.178 12 c HN 0.848 nan 8.230 nan 0.000 0.488 13 H N 1.929 121.024 119.070 0.042 0.000 2.679 13 H HA 0.403 4.959 4.556 -0.000 0.000 0.360 13 H C -0.834 174.504 175.328 0.016 0.000 1.105 13 H CA -0.268 55.793 56.048 0.020 0.000 1.196 13 H CB 1.434 31.208 29.762 0.020 0.000 1.636 13 H HN 0.630 nan 8.280 nan 0.000 0.531 14 E N 2.339 122.607 120.200 0.112 0.000 2.035 14 E HA 0.176 4.526 4.350 -0.000 0.000 0.271 14 E C -0.592 176.050 176.600 0.071 0.000 0.953 14 E CA -0.335 56.106 56.400 0.069 0.000 0.777 14 E CB 1.103 30.823 29.700 0.033 0.000 1.104 14 E HN 0.427 nan 8.360 nan 0.000 0.408 15 E N 2.373 122.611 120.200 0.062 0.000 2.187 15 E HA 0.109 4.459 4.350 -0.000 0.000 0.268 15 E C -0.442 176.174 176.600 0.027 0.000 0.896 15 E CA -0.542 55.884 56.400 0.043 0.000 0.766 15 E CB 1.253 30.973 29.700 0.033 0.000 1.142 15 E HN 0.430 nan 8.360 nan 0.000 0.408 16 Q N 2.327 122.139 119.800 0.021 0.000 2.481 16 Q HA -0.345 3.995 4.340 -0.000 0.000 0.272 16 Q C 0.165 176.173 176.000 0.015 0.000 1.157 16 Q CA 1.053 56.865 55.803 0.015 0.000 0.935 16 Q CB -1.289 27.456 28.738 0.011 0.000 1.338 16 Q HN 0.851 nan 8.270 nan 0.000 0.494 17 N N -2.060 116.650 118.700 0.017 0.000 2.909 17 N HA -0.182 4.558 4.740 -0.000 0.000 0.242 17 N C -1.076 174.444 175.510 0.017 0.000 0.975 17 N CA 0.915 53.974 53.050 0.015 0.000 0.921 17 N CB -0.743 37.751 38.487 0.011 0.000 1.112 17 N HN 0.286 nan 8.380 nan 0.000 0.581 18 S N -0.341 115.372 115.700 0.021 0.000 2.568 18 S HA 0.582 5.052 4.470 -0.000 0.000 0.302 18 S C -0.079 174.540 174.600 0.032 0.000 1.082 18 S CA -0.507 57.707 58.200 0.022 0.000 1.009 18 S CB 2.503 65.713 63.200 0.018 0.000 1.069 18 S HN 0.134 nan 8.310 nan 0.000 0.500 19 V N 3.025 122.958 119.914 0.031 0.000 2.488 19 V HA 0.359 4.478 4.120 -0.000 0.000 0.277 19 V C -0.069 176.054 176.094 0.049 0.000 1.046 19 V CA -0.086 62.240 62.300 0.043 0.000 0.986 19 V CB 1.337 33.181 31.823 0.035 0.000 0.989 19 V HN 0.582 nan 8.190 nan 0.000 0.475 20 V N 6.845 126.803 119.914 0.073 0.000 2.444 20 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 20 V C -0.209 175.946 176.094 0.101 0.000 1.022 20 V CA -0.363 61.977 62.300 0.066 0.000 0.850 20 V CB 1.362 33.212 31.823 0.046 0.000 0.992 20 V HN 1.031 nan 8.190 nan 0.000 0.426 21 c N 5.623 124.268 118.600 0.075 0.000 2.370 21 c HA 0.925 5.495 4.570 -0.000 0.000 0.354 21 c C 0.689 174.830 174.090 0.086 0.000 1.218 21 c CA -0.125 56.256 56.329 0.087 0.000 2.154 21 c CB 0.681 43.215 42.510 0.040 0.000 2.391 21 c HN 1.074 nan 8.230 nan 0.000 0.540 22 S N 0.426 116.200 115.700 0.123 0.000 2.794 22 S HA 0.860 5.330 4.470 -0.000 0.000 0.299 22 S C -1.135 173.417 174.600 -0.080 0.000 1.179 22 S CA -0.625 57.635 58.200 0.100 0.000 0.838 22 S CB 0.915 64.239 63.200 0.206 0.000 1.206 22 S HN 0.819 nan 8.310 nan 0.000 0.523 23 c N 0.637 119.159 118.600 -0.130 0.000 2.994 23 c HA 0.937 5.507 4.570 -0.000 0.000 0.305 23 c C 0.860 174.744 174.090 -0.344 0.000 1.251 23 c CA -0.567 55.496 56.329 -0.442 0.000 1.478 23 c CB 0.973 43.362 42.510 -0.201 0.000 1.922 23 c HN 1.237 nan 8.230 nan 0.000 0.472 24 A N 1.291 123.786 122.820 -0.542 0.000 2.409 24 A HA 0.476 4.796 4.320 -0.000 0.000 0.246 24 A C 0.328 178.002 177.584 0.150 0.000 1.099 24 A CA 0.021 52.027 52.037 -0.051 0.000 0.789 24 A CB 0.123 19.086 19.000 -0.061 0.000 1.053 24 A HN 0.892 nan 8.150 nan 0.000 0.503 25 R N -0.553 120.059 120.500 0.186 0.000 2.522 25 R HA 0.350 4.690 4.340 -0.000 0.000 0.284 25 R C 1.214 177.616 176.300 0.170 0.000 1.032 25 R CA 1.637 57.829 56.100 0.154 0.000 1.049 25 R CB 0.056 30.427 30.300 0.119 0.000 0.956 25 R HN 1.523 nan 8.270 nan 0.000 0.422 26 G N 1.724 110.588 108.800 0.106 0.000 2.179 26 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.220 26 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.220 26 G C -0.793 174.032 174.900 -0.124 0.000 0.990 26 G CA -0.487 44.607 45.100 -0.010 0.000 0.646 26 G HN 0.527 nan 8.290 nan 0.000 0.517 27 Y N 0.203 120.488 120.300 -0.026 0.000 2.605 27 Y HA 0.716 5.266 4.550 -0.000 0.000 0.343 27 Y C 0.502 176.381 175.900 -0.034 0.000 1.036 27 Y CA -0.142 57.932 58.100 -0.042 0.000 1.065 27 Y CB 2.311 40.724 38.460 -0.078 0.000 1.288 27 Y HN 0.404 nan 8.280 nan 0.000 0.481 28 T N -0.367 114.263 114.554 0.127 0.000 2.886 28 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 28 T C -1.271 173.463 174.700 0.055 0.000 1.012 28 T CA -0.855 61.284 62.100 0.066 0.000 0.982 28 T CB 1.397 70.284 68.868 0.032 0.000 1.018 28 T HN 0.490 nan 8.240 nan 0.000 0.451 29 L N 3.313 124.556 121.223 0.032 0.000 2.513 29 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 29 L C 0.843 177.722 176.870 0.016 0.000 1.187 29 L CA 0.379 55.229 54.840 0.017 0.000 0.895 29 L CB -0.503 41.564 42.059 0.013 0.000 1.147 29 L HN 1.054 nan 8.230 nan 0.000 0.483 30 A N 3.903 126.730 122.820 0.013 0.000 2.366 30 A HA 0.134 4.454 4.320 -0.000 0.000 0.250 30 A C 1.069 178.657 177.584 0.007 0.000 1.099 30 A CA 0.038 52.081 52.037 0.010 0.000 0.794 30 A CB 0.013 19.018 19.000 0.008 0.000 1.056 30 A HN 0.854 nan 8.150 nan 0.000 0.499 31 D N 0.310 120.713 120.400 0.005 0.000 2.178 31 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 31 D C 1.391 177.694 176.300 0.004 0.000 0.980 31 D CA 1.835 55.838 54.000 0.004 0.000 0.842 31 D CB -0.242 40.559 40.800 0.003 0.000 0.948 31 D HN 0.730 nan 8.370 nan 0.000 0.472 32 N N 0.170 118.872 118.700 0.003 0.000 2.571 32 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 32 N C 1.397 176.910 175.510 0.004 0.000 1.154 32 N CA 1.119 54.170 53.050 0.003 0.000 0.907 32 N CB -0.508 37.980 38.487 0.002 0.000 0.977 32 N HN 0.143 nan 8.380 nan 0.000 0.449 33 G N -0.328 108.475 108.800 0.005 0.000 2.166 33 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 33 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 33 G C 0.784 175.688 174.900 0.006 0.000 0.986 33 G CA 1.058 46.162 45.100 0.007 0.000 0.683 33 G HN 0.557 nan 8.290 nan 0.000 0.527 34 K N -0.630 119.771 120.400 0.001 0.000 2.412 34 K HA 0.563 4.882 4.320 -0.000 0.000 0.201 34 K C 1.524 178.113 176.600 -0.018 0.000 1.275 34 K CA 0.395 56.679 56.287 -0.004 0.000 0.910 34 K CB 0.436 32.935 32.500 -0.002 0.000 1.346 34 K HN 0.503 nan 8.250 nan 0.000 0.490 35 A N 1.134 123.946 122.820 -0.013 0.000 2.366 35 A HA 0.342 4.662 4.320 -0.000 0.000 0.249 35 A C -0.299 177.275 177.584 -0.017 0.000 1.084 35 A CA -0.192 51.834 52.037 -0.018 0.000 0.794 35 A CB 0.288 19.286 19.000 -0.004 0.000 1.034 35 A HN 0.394 nan 8.150 nan 0.000 0.491 36 c N 2.053 120.641 118.600 -0.020 0.000 2.345 36 c HA 0.571 5.141 4.570 -0.000 0.000 0.323 36 c C -0.322 173.865 174.090 0.162 0.000 1.276 36 c CA -0.569 55.772 56.329 0.020 0.000 1.543 36 c CB 0.103 42.512 42.510 -0.168 0.000 2.211 36 c HN 0.587 nan 8.230 nan 0.000 0.493 37 I N 4.875 125.551 120.570 0.177 0.000 2.362 37 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 37 I C -2.280 173.862 176.117 0.041 0.000 0.994 37 I CA -2.654 58.712 61.300 0.111 0.000 1.158 37 I CB 1.235 39.256 38.000 0.035 0.000 1.315 37 I HN 0.271 nan 8.210 nan 0.000 0.451 38 P HA 0.059 nan 4.420 nan 0.000 0.268 38 P C 0.766 177.915 177.300 -0.251 0.000 1.204 38 P CA 0.191 63.017 63.100 -0.456 0.000 0.768 38 P CB 0.799 32.272 31.700 -0.378 0.000 0.842 39 T N 0.992 115.391 114.554 -0.258 0.000 3.129 39 T HA 0.348 4.697 4.350 -0.000 0.000 0.251 39 T C 0.606 175.236 174.700 -0.118 0.000 1.117 39 T CA 0.720 62.737 62.100 -0.138 0.000 1.034 39 T CB -0.376 68.433 68.868 -0.099 0.000 0.968 39 T HN 0.652 nan 8.240 nan 0.000 0.526 40 G N 1.314 110.024 108.800 -0.150 0.000 2.489 40 G HA2 0.515 4.475 3.960 -0.000 0.000 0.305 40 G HA3 0.515 4.475 3.960 -0.000 0.000 0.305 40 G C -3.122 171.686 174.900 -0.154 0.000 1.311 40 G CA -0.852 44.180 45.100 -0.114 0.000 0.813 40 G HN 0.010 nan 8.290 nan 0.000 0.480 41 P HA 0.435 nan 4.420 nan 0.000 0.279 41 P C -1.066 176.104 177.300 -0.218 0.000 1.252 41 P CA -0.169 62.748 63.100 -0.306 0.000 0.811 41 P CB 0.467 31.969 31.700 -0.329 0.000 1.035 42 Y N -2.131 118.137 120.300 -0.054 0.000 3.057 42 Y HA -0.145 4.405 4.550 0.000 0.000 0.192 42 Y C -1.541 174.321 175.900 -0.063 0.000 1.448 42 Y CA -0.331 57.743 58.100 -0.043 0.000 1.065 42 Y CB -2.962 35.482 38.460 -0.027 0.000 1.369 42 Y HN 0.391 nan 8.280 nan 0.000 0.460 43 P HA 0.309 nan 4.420 nan 0.000 0.275 43 P C 0.481 177.805 177.300 0.039 0.000 1.228 43 P CA -0.163 62.847 63.100 -0.150 0.000 0.786 43 P CB 0.840 32.276 31.700 -0.439 0.000 0.927 44 C N -0.019 119.352 119.300 0.118 0.000 2.665 44 C HA 0.490 4.950 4.460 -0.000 0.000 0.416 44 C C 1.668 176.785 174.990 0.212 0.000 1.305 44 C CA 0.550 59.673 59.018 0.176 0.000 1.903 44 C CB -1.245 26.603 27.740 0.179 0.000 2.704 44 C HN 1.024 nan 8.230 nan 0.000 0.629 45 G N 1.817 110.699 108.800 0.136 0.000 2.168 45 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 45 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 45 G C -0.124 174.838 174.900 0.104 0.000 0.977 45 G CA 0.622 45.787 45.100 0.108 0.000 0.659 45 G HN 0.882 nan 8.290 nan 0.000 0.533 46 K N 0.665 121.135 120.400 0.115 0.000 2.206 46 K HA 0.430 4.750 4.320 -0.000 0.000 0.264 46 K C 0.622 177.272 176.600 0.083 0.000 0.967 46 K CA -0.554 55.788 56.287 0.092 0.000 0.844 46 K CB 1.365 33.916 32.500 0.085 0.000 1.099 46 K HN 0.480 nan 8.250 nan 0.000 0.441 47 Q N 0.895 120.734 119.800 0.064 0.000 2.364 47 Q HA 0.049 4.389 4.340 -0.000 0.000 0.267 47 Q C 0.071 176.116 176.000 0.076 0.000 0.999 47 Q CA 0.317 56.157 55.803 0.061 0.000 0.886 47 Q CB 0.502 29.266 28.738 0.043 0.000 1.243 47 Q HN 0.570 nan 8.270 nan 0.000 0.415 48 T N -0.194 114.419 114.554 0.097 0.000 2.794 48 T HA 0.312 4.662 4.350 -0.000 0.000 0.296 48 T C 0.731 175.485 174.700 0.091 0.000 0.949 48 T CA -0.551 61.632 62.100 0.138 0.000 1.101 48 T CB 0.404 69.394 68.868 0.202 0.000 0.905 48 T HN 0.536 nan 8.240 nan 0.000 0.516 49 L N 0.749 122.016 121.223 0.073 0.000 2.554 49 L HA 0.461 4.801 4.340 -0.000 0.000 0.225 49 L C 0.916 177.817 176.870 0.051 0.000 1.104 49 L CA 0.125 54.991 54.840 0.044 0.000 0.866 49 L CB -0.065 42.005 42.059 0.018 0.000 1.047 49 L HN 0.691 nan 8.230 nan 0.000 0.468 50 E N 0.000 120.252 120.200 0.087 0.000 2.725 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 50 E CA 0.000 56.457 56.400 0.095 0.000 0.976 50 E CB 0.000 29.729 29.700 0.048 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440