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 1ib9_17_A DATA FIRST_RESID 1 DATA SEQUENCE SGSDGGVcPK ILKKcRRDSD cPGAcIcRGN GYcG 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 1 S HA 0.000 4.483 4.470 0.021 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.212 58.200 0.021 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 G N 1.533 110.340 108.800 0.012 0.000 3.055 2 G HA2 -0.219 3.879 3.960 0.009 0.000 0.654 2 G HA3 -0.219 3.746 3.960 0.009 0.000 0.654 2 G C -0.786 174.119 174.900 0.008 0.000 1.134 2 G CA -0.027 45.079 45.100 0.009 0.000 1.049 2 G HN -0.133 8.165 8.290 0.013 0.000 0.458 3 S N 3.349 119.054 115.700 0.007 0.000 2.702 3 S HA -0.031 4.443 4.470 0.006 0.000 0.166 3 S C 1.140 175.743 174.600 0.005 0.000 1.143 3 S CA -0.391 57.813 58.200 0.006 0.000 1.904 3 S CB 0.507 63.710 63.200 0.005 0.000 0.492 3 S HN 0.038 8.353 8.310 0.007 0.000 0.431 4 D N 1.554 121.957 120.400 0.004 0.000 2.263 4 D HA -0.059 4.583 4.640 0.003 0.000 0.208 4 D C -0.246 176.056 176.300 0.003 0.000 0.971 4 D CA 1.019 55.021 54.000 0.003 0.000 0.867 4 D CB 0.355 41.157 40.800 0.003 0.000 0.929 4 D HN -0.104 8.268 8.370 0.004 0.000 0.492 5 G N -4.090 104.712 108.800 0.004 0.000 2.720 5 G HA2 0.093 4.055 3.960 0.004 0.000 0.295 5 G HA3 0.093 4.055 3.960 0.004 0.000 0.295 5 G C -2.108 172.794 174.900 0.005 0.000 1.437 5 G CA -0.740 44.362 45.100 0.004 0.000 0.886 5 G HN -0.517 7.722 8.290 0.004 0.054 0.509 6 G N 0.736 109.539 108.800 0.005 0.000 2.902 6 G HA2 0.051 4.015 3.960 0.007 0.000 0.293 6 G HA3 0.051 4.016 3.960 0.007 0.000 0.293 6 G C -0.412 174.492 174.900 0.006 0.000 3.296 6 G CA 0.386 45.489 45.100 0.006 0.000 0.614 6 G HN -0.086 8.206 8.290 0.005 0.000 0.354 7 V N 5.574 125.491 119.914 0.006 0.000 3.067 7 V HA 0.056 4.179 4.120 0.005 0.000 0.388 7 V C -0.594 175.504 176.094 0.006 0.000 1.330 7 V CA -0.740 61.563 62.300 0.005 0.000 1.501 7 V CB -1.087 30.739 31.823 0.004 0.000 1.382 7 V HN 0.223 8.416 8.190 0.006 0.000 0.532 8 c N 4.212 122.817 118.600 0.007 0.000 2.463 8 c HA 0.341 4.917 4.570 0.009 0.000 0.380 8 c C -1.428 172.666 174.090 0.008 0.000 1.264 8 c CA -2.791 53.544 56.329 0.009 0.000 2.161 8 c CB -0.193 42.325 42.510 0.013 0.000 2.515 8 c HN -0.366 7.753 8.230 0.008 0.115 0.565 9 P HA 0.194 4.616 4.420 0.004 0.000 0.276 9 P C -1.653 175.651 177.300 0.007 0.000 1.244 9 P CA -0.724 62.379 63.100 0.006 0.000 0.801 9 P CB 0.810 32.513 31.700 0.005 0.000 1.006 10 K N 0.673 121.074 120.400 0.001 0.000 2.083 10 K HA -0.052 4.270 4.320 0.003 0.000 0.246 10 K C -0.709 175.887 176.600 -0.006 0.000 1.160 10 K CA -0.140 56.145 56.287 -0.003 0.000 1.060 10 K CB -1.132 31.362 32.500 -0.010 0.000 1.417 10 K HN 0.139 8.388 8.250 -0.001 0.000 0.329 11 I N 1.613 122.186 120.570 0.006 0.000 2.676 11 I HA 0.057 4.226 4.170 -0.002 0.000 0.309 11 I C -0.411 175.713 176.117 0.012 0.000 0.990 11 I CA -2.391 58.916 61.300 0.010 0.000 1.168 11 I CB 1.483 39.499 38.000 0.026 0.000 1.343 11 I HN -0.322 7.870 8.210 0.015 0.027 0.482 12 L N 0.893 122.119 121.223 0.004 0.000 3.094 12 L HA 0.119 4.415 4.340 -0.072 0.000 0.254 12 L C -0.872 176.108 176.870 0.184 0.000 1.298 12 L CA -1.038 53.787 54.840 -0.025 0.000 1.050 12 L CB -0.337 41.629 42.059 -0.155 0.000 1.420 12 L HN 0.020 8.253 8.230 0.005 0.000 0.548 13 K N 1.124 121.635 120.400 0.185 0.000 2.248 13 K HA 0.032 4.447 4.320 0.158 0.000 0.281 13 K C -0.250 176.460 176.600 0.183 0.000 1.054 13 K CA -0.925 55.460 56.287 0.163 0.000 0.903 13 K CB 0.579 33.128 32.500 0.082 0.000 1.077 13 K HN -0.325 7.918 8.250 0.131 0.085 0.474 14 K N 2.563 123.028 120.400 0.108 0.000 2.518 14 K HA -0.123 4.178 4.320 -0.327 -0.178 0.276 14 K C 0.168 176.728 176.600 -0.066 0.000 0.974 14 K CA 0.716 56.932 56.287 -0.119 0.000 0.986 14 K CB 0.086 32.482 32.500 -0.174 0.000 0.901 14 K HN 0.359 8.683 8.250 0.123 0.000 0.497 15 c N 0.782 119.317 118.600 -0.109 0.000 2.381 15 c HA 0.470 5.223 4.570 -0.035 -0.204 0.328 15 c C 0.361 174.408 174.090 -0.071 0.000 1.190 15 c CA -2.368 53.928 56.329 -0.055 0.000 1.369 15 c CB 1.477 43.976 42.510 -0.018 0.000 2.029 15 c HN 0.000 8.007 8.230 -0.207 0.099 0.448 16 R N 2.073 122.541 120.500 -0.053 0.000 2.075 16 R HA -0.184 4.119 4.340 -0.062 0.000 0.226 16 R C 0.059 176.339 176.300 -0.034 0.000 1.114 16 R CA 2.065 58.136 56.100 -0.048 0.000 0.972 16 R CB 0.288 30.566 30.300 -0.037 0.000 0.869 16 R HN -0.271 8.372 8.270 -0.041 -0.398 0.437 17 R N -4.224 116.262 120.500 -0.024 0.000 2.869 17 R HA 0.329 4.660 4.340 -0.016 0.000 0.263 17 R C -0.590 175.704 176.300 -0.010 0.000 1.066 17 R CA -1.764 54.327 56.100 -0.015 0.000 0.960 17 R CB 2.060 32.353 30.300 -0.012 0.000 1.221 17 R HN -0.761 7.495 8.270 -0.024 0.000 0.474 18 D N 0.571 120.969 120.400 -0.005 0.000 2.127 18 D HA -0.283 4.483 4.640 0.003 -0.124 0.190 18 D C 1.066 177.367 176.300 0.002 0.000 1.000 18 D CA 3.807 57.807 54.000 0.000 0.000 0.839 18 D CB -0.268 40.533 40.800 0.001 0.000 0.955 18 D HN 0.444 8.811 8.370 -0.005 0.000 0.446 19 S N -4.691 111.009 115.700 0.000 0.000 2.754 19 S HA -0.030 4.443 4.470 0.004 0.000 0.223 19 S C 0.682 175.282 174.600 0.001 0.000 0.951 19 S CA 0.659 58.860 58.200 0.002 0.000 0.954 19 S CB -0.215 62.986 63.200 0.001 0.000 0.780 19 S HN -0.102 8.207 8.310 -0.001 0.000 0.509 20 D N 2.232 122.631 120.400 -0.002 0.000 2.347 20 D HA -0.033 4.604 4.640 -0.004 0.000 0.215 20 D C -0.724 175.577 176.300 0.002 0.000 0.976 20 D CA 1.306 55.304 54.000 -0.004 0.000 0.884 20 D CB 0.746 41.539 40.800 -0.012 0.000 0.915 20 D HN -0.327 7.812 8.370 -0.002 0.230 0.526 21 c N -0.440 118.164 118.600 0.007 0.000 2.459 21 c HA 0.330 4.911 4.570 0.019 0.000 0.374 21 c C -2.100 171.998 174.090 0.013 0.000 1.241 21 c CA -3.063 53.275 56.329 0.015 0.000 2.352 21 c CB -0.900 41.623 42.510 0.022 0.000 2.490 21 c HN -0.790 7.382 8.230 0.006 0.062 0.583 22 P HA 0.010 4.435 4.420 0.009 0.000 0.272 22 P C -0.551 176.756 177.300 0.011 0.000 1.230 22 P CA 0.326 63.433 63.100 0.012 0.000 0.788 22 P CB 0.782 32.489 31.700 0.013 0.000 0.949 23 G N 1.818 110.623 108.800 0.009 0.000 2.693 23 G HA2 -0.284 3.680 3.960 0.007 0.000 0.226 23 G HA3 -0.284 3.681 3.960 0.009 0.000 0.226 23 G C -0.446 174.459 174.900 0.008 0.000 1.354 23 G CA -0.255 44.850 45.100 0.008 0.000 0.873 23 G HN 0.101 8.396 8.290 0.008 0.000 0.562 24 A N 0.871 123.695 122.820 0.007 0.000 2.291 24 A HA 0.097 4.420 4.320 0.006 0.000 0.220 24 A C -0.192 177.397 177.584 0.008 0.000 1.262 24 A CA -0.523 51.518 52.037 0.007 0.000 0.867 24 A CB 0.113 19.116 19.000 0.006 0.000 0.888 24 A HN 0.294 8.448 8.150 0.007 0.000 0.487 25 c N -0.761 117.846 118.600 0.010 0.000 2.703 25 c HA -0.180 4.398 4.570 0.013 0.000 0.411 25 c C -0.484 173.613 174.090 0.013 0.000 1.290 25 c CA 1.804 58.141 56.329 0.013 0.000 2.054 25 c CB -0.569 41.952 42.510 0.018 0.000 2.732 25 c HN -0.675 7.423 8.230 0.010 0.138 0.650 26 I N -2.788 117.791 120.570 0.015 0.000 3.436 26 I HA 0.392 4.620 4.170 0.010 -0.053 0.296 26 I C -1.315 174.813 176.117 0.017 0.000 1.143 26 I CA -4.155 57.153 61.300 0.013 0.000 1.009 26 I CB 1.495 39.502 38.000 0.011 0.000 1.301 26 I HN -0.096 8.124 8.210 0.017 0.000 0.503 27 c N 0.790 119.398 118.600 0.014 0.000 2.281 27 c HA 0.159 4.744 4.570 0.026 0.000 0.325 27 c C 0.031 174.135 174.090 0.023 0.000 1.282 27 c CA -0.872 55.467 56.329 0.017 0.000 1.640 27 c CB -0.872 41.639 42.510 0.001 0.000 2.288 27 c HN -0.222 8.270 8.230 0.010 -0.257 0.507 28 R N 6.302 126.827 120.500 0.041 0.000 2.738 28 R HA -0.003 4.359 4.340 0.035 0.000 0.275 28 R C 1.866 178.189 176.300 0.039 0.000 1.121 28 R CA -0.569 55.559 56.100 0.047 0.000 1.207 28 R CB 0.888 31.234 30.300 0.076 0.000 1.141 28 R HN 0.284 8.588 8.270 0.056 0.000 0.571 29 G N 0.818 109.641 108.800 0.038 0.000 2.534 29 G HA2 -0.178 3.792 3.960 0.017 0.000 0.217 29 G HA3 -0.178 3.798 3.960 0.027 0.000 0.217 29 G C -0.163 174.762 174.900 0.042 0.000 1.128 29 G CA 1.088 46.205 45.100 0.029 0.000 0.784 29 G HN 0.573 8.886 8.290 0.039 0.000 0.542 30 N N -0.934 117.815 118.700 0.082 0.000 2.461 30 N HA -0.096 4.706 4.740 0.103 0.000 0.188 30 N C 0.552 176.130 175.510 0.114 0.000 1.134 30 N CA -1.201 51.935 53.050 0.142 0.000 0.878 30 N CB -1.143 37.474 38.487 0.217 0.000 0.972 30 N HN -0.411 7.975 8.380 0.090 0.048 0.456 31 G N -1.804 106.995 108.800 -0.002 0.000 2.149 31 G HA2 -0.412 3.468 3.960 -0.133 0.000 0.235 31 G HA3 -0.412 3.377 3.960 -0.284 0.000 0.235 31 G C -1.371 173.284 174.900 -0.408 0.000 1.018 31 G CA 0.628 45.607 45.100 -0.202 0.000 0.728 31 G HN -0.517 7.706 8.290 0.028 0.084 0.508 32 Y N -3.113 117.187 120.300 -0.000 0.000 2.581 32 Y HA 0.323 4.987 4.550 -0.000 -0.114 0.345 32 Y C -0.489 175.411 175.900 -0.000 0.000 1.036 32 Y CA -1.778 56.322 58.100 -0.000 0.000 1.042 32 Y CB 3.337 41.797 38.460 -0.000 0.000 1.289 32 Y HN -0.370 8.136 8.280 0.134 -0.145 0.471 33 c N 0.191 118.899 118.600 0.180 0.000 2.608 33 c HA -0.139 4.470 4.570 0.066 0.000 0.407 33 c C 0.989 175.126 174.090 0.078 0.000 1.322 33 c CA 1.996 58.382 56.329 0.095 0.000 1.778 33 c CB -1.487 41.070 42.510 0.078 0.000 2.654 33 c HN 0.151 8.410 8.230 0.222 0.105 0.622 34 G N 0.000 108.829 108.800 0.049 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.951 3.960 0.038 0.032 0.244 34 G CA 0.000 45.121 45.100 0.035 0.000 0.502 34 G HN 0.000 8.315 8.290 0.042 0.000 0.925