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 1jjz_1_A DATA FIRST_RESID 8 DATA SEQUENCE NGLPVcGETc VGGTcNTPGc TcSWPVcTR 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 8 N HA 0.000 4.745 4.740 0.009 0.000 0.220 8 N C 0.000 175.515 175.510 0.009 0.000 1.280 8 N CA 0.000 53.054 53.050 0.008 0.000 0.885 8 N CB 0.000 38.490 38.487 0.006 0.000 1.341 9 G N -2.150 106.655 108.800 0.010 0.000 2.905 9 G HA2 -0.278 3.691 3.960 0.016 0.000 0.196 9 G HA3 -0.278 3.688 3.960 0.011 0.000 0.196 9 G C -1.098 173.807 174.900 0.009 0.000 1.044 9 G CA 0.093 45.200 45.100 0.012 0.000 0.778 9 G HN -0.367 7.970 8.290 0.009 -0.042 0.474 10 L N 2.567 123.793 121.223 0.005 0.000 2.597 10 L HA 0.125 4.467 4.340 0.003 0.000 0.271 10 L C -0.992 175.878 176.870 -0.000 0.000 1.157 10 L CA -1.097 53.744 54.840 0.002 0.000 0.928 10 L CB -0.159 41.900 42.059 0.001 0.000 1.216 10 L HN -0.499 7.734 8.230 0.005 0.000 0.481 11 P HA -0.015 4.401 4.420 -0.008 0.000 0.226 11 P C -0.934 176.359 177.300 -0.011 0.000 1.783 11 P CA -0.488 62.608 63.100 -0.006 0.000 0.980 11 P CB -1.380 30.319 31.700 -0.003 0.000 1.967 12 V N -6.209 113.698 119.914 -0.012 0.000 3.172 12 V HA 0.307 4.417 4.120 -0.016 0.000 0.343 12 V C 0.263 176.348 176.094 -0.016 0.000 1.429 12 V CA -1.194 61.097 62.300 -0.014 0.000 1.149 12 V CB 0.331 32.148 31.823 -0.009 0.000 1.106 12 V HN -0.099 8.028 8.190 -0.010 0.057 0.526 13 c N 1.653 120.242 118.600 -0.019 0.000 2.413 13 c HA -0.272 4.289 4.570 -0.015 0.000 0.276 13 c C 0.883 174.958 174.090 -0.025 0.000 1.248 13 c CA 2.057 58.373 56.329 -0.020 0.000 1.742 13 c CB -1.224 41.272 42.510 -0.024 0.000 2.017 13 c HN -0.142 8.076 8.230 -0.020 0.000 0.481 14 G N -1.030 107.751 108.800 -0.031 0.000 2.194 14 G HA2 -0.233 3.707 3.960 -0.033 0.000 0.236 14 G HA3 -0.233 3.710 3.960 -0.027 0.000 0.236 14 G C -0.997 173.877 174.900 -0.042 0.000 0.987 14 G CA 0.207 45.287 45.100 -0.033 0.000 0.635 14 G HN 0.445 8.716 8.290 -0.034 -0.001 0.520 15 E N -0.222 119.948 120.200 -0.049 0.000 2.299 15 E HA 0.491 4.804 4.350 -0.061 0.000 0.265 15 E C -1.306 175.239 176.600 -0.092 0.000 0.911 15 E CA -2.246 54.117 56.400 -0.062 0.000 0.789 15 E CB 2.864 32.535 29.700 -0.048 0.000 1.246 15 E HN -0.276 7.985 8.360 -0.046 0.071 0.427 16 T N 0.710 115.191 114.554 -0.120 0.000 2.922 16 T HA 0.288 4.512 4.350 -0.211 0.000 0.281 16 T C -0.569 174.011 174.700 -0.200 0.000 1.005 16 T CA -0.872 61.109 62.100 -0.198 0.000 0.982 16 T CB 1.788 70.515 68.868 -0.236 0.000 1.158 16 T HN 0.275 8.452 8.240 -0.105 0.000 0.566 17 c N 0.033 118.435 118.600 -0.330 0.000 3.392 17 c HA 0.427 4.922 4.570 -0.125 0.000 0.217 17 c C -0.686 173.172 174.090 -0.388 0.000 1.222 17 c CA -0.498 55.693 56.329 -0.230 0.000 1.200 17 c CB -0.340 42.116 42.510 -0.090 0.000 1.818 17 c HN 0.147 8.057 8.230 -0.534 0.000 0.586 18 V N 1.719 121.443 119.914 -0.316 0.000 2.809 18 V HA -0.222 3.594 4.120 -0.507 0.000 0.256 18 V C 1.634 177.992 176.094 0.440 0.000 1.080 18 V CA 2.393 64.656 62.300 -0.060 0.000 1.102 18 V CB -0.571 31.205 31.823 -0.078 0.000 0.705 18 V HN 0.013 8.059 8.190 -0.241 0.000 0.475 19 G N -1.983 106.949 108.800 0.219 0.000 3.020 19 G HA2 0.097 4.184 3.960 0.213 0.000 0.217 19 G HA3 0.097 4.126 3.960 0.116 0.000 0.217 19 G C -0.191 174.820 174.900 0.186 0.000 1.144 19 G CA -0.213 45.002 45.100 0.191 0.000 0.760 19 G HN -0.135 8.180 8.290 0.090 0.029 0.548 20 G N -0.548 108.385 108.800 0.221 0.000 2.130 20 G HA2 -0.289 3.820 3.960 0.249 0.000 0.216 20 G HA3 -0.289 3.767 3.960 0.160 0.000 0.216 20 G C -0.927 174.029 174.900 0.093 0.000 0.999 20 G CA -0.052 45.157 45.100 0.182 0.000 0.686 20 G HN 0.206 8.445 8.290 0.220 0.183 0.515 21 T N 0.061 114.651 114.554 0.060 0.000 3.317 21 T HA 0.231 4.599 4.350 0.031 0.000 0.361 21 T C 0.894 175.595 174.700 0.002 0.000 1.499 21 T CA -1.902 60.215 62.100 0.029 0.000 1.529 21 T CB 0.631 69.514 68.868 0.026 0.000 0.997 21 T HN -0.783 7.491 8.240 0.056 0.000 0.624 22 c N 3.728 122.327 118.600 -0.003 0.000 2.398 22 c HA -0.206 4.606 4.570 -0.050 -0.272 0.279 22 c C 0.028 174.105 174.090 -0.022 0.000 1.250 22 c CA -0.389 55.925 56.329 -0.025 0.000 1.786 22 c CB -0.611 41.889 42.510 -0.017 0.000 2.018 22 c HN 0.589 8.827 8.230 0.013 0.000 0.494 23 N N -1.034 117.660 118.700 -0.009 0.000 2.713 23 N HA -0.209 4.529 4.740 -0.003 0.000 0.251 23 N C -1.434 174.069 175.510 -0.011 0.000 1.117 23 N CA 1.003 54.048 53.050 -0.009 0.000 0.770 23 N CB -0.728 37.752 38.487 -0.012 0.000 1.137 23 N HN 0.325 8.683 8.380 -0.001 0.021 0.566 24 T N 1.493 116.040 114.554 -0.011 0.000 2.918 24 T HA 0.365 4.708 4.350 -0.012 0.000 0.286 24 T C -2.418 172.278 174.700 -0.006 0.000 1.026 24 T CA -2.608 59.485 62.100 -0.011 0.000 1.031 24 T CB 1.258 70.116 68.868 -0.017 0.000 1.046 24 T HN -0.690 7.490 8.240 -0.011 0.053 0.479 25 P HA 0.068 4.487 4.420 -0.002 0.000 0.279 25 P C 0.099 177.397 177.300 -0.002 0.000 1.239 25 P CA -0.059 63.039 63.100 -0.003 0.000 0.789 25 P CB 0.376 32.074 31.700 -0.003 0.000 0.933 26 G N 1.962 110.762 108.800 -0.000 0.000 2.412 26 G HA2 -0.328 3.633 3.960 0.002 0.000 0.297 26 G HA3 -0.328 3.632 3.960 0.000 0.000 0.297 26 G C -0.537 174.363 174.900 0.000 0.000 0.965 26 G CA 0.407 45.507 45.100 0.001 0.000 1.134 26 G HN 0.323 8.613 8.290 0.001 0.000 0.511 27 c N -1.659 116.942 118.600 0.001 0.000 2.451 27 c HA 0.740 5.401 4.570 -0.001 -0.092 0.391 27 c C -0.733 173.361 174.090 0.006 0.000 1.286 27 c CA -2.487 53.842 56.329 0.000 0.000 1.935 27 c CB 2.989 45.496 42.510 -0.005 0.000 2.188 27 c HN -0.416 7.822 8.230 0.002 -0.007 0.523 28 T N 3.577 118.136 114.554 0.008 0.000 3.428 28 T HA 0.048 4.410 4.350 0.020 0.000 0.301 28 T C -0.642 174.074 174.700 0.026 0.000 1.323 28 T CA 0.146 62.256 62.100 0.017 0.000 1.647 28 T CB 0.450 69.328 68.868 0.016 0.000 0.871 28 T HN 0.374 8.620 8.240 0.004 -0.004 0.627 29 c N 7.778 126.397 118.600 0.030 0.000 2.067 29 c HA -0.265 4.317 4.570 0.020 0.000 0.408 29 c C 0.100 174.241 174.090 0.084 0.000 1.539 29 c CA 1.401 57.759 56.329 0.048 0.000 1.434 29 c CB -1.787 40.763 42.510 0.067 0.000 2.621 29 c HN 0.614 8.859 8.230 0.026 0.000 0.610 30 S N 8.052 123.807 115.700 0.091 0.000 2.604 30 S HA 0.131 4.672 4.470 0.119 0.000 0.235 30 S C -0.634 174.109 174.600 0.239 0.000 1.043 30 S CA -0.304 57.970 58.200 0.124 0.000 0.997 30 S CB 0.816 64.062 63.200 0.076 0.000 0.956 30 S HN 0.098 8.441 8.310 0.056 0.000 0.535 31 W N 0.870 122.170 121.300 -0.000 0.000 3.078 31 W HA -0.269 4.424 4.660 -0.000 -0.033 0.454 31 W C -1.700 174.819 176.519 -0.000 0.000 1.856 31 W CA 1.145 58.490 57.345 -0.000 0.000 0.459 31 W CB -1.233 28.227 29.460 -0.000 0.000 2.859 31 W HN -0.697 7.548 8.180 0.109 0.000 0.416 32 P HA 0.015 3.707 4.420 -1.214 0.000 0.229 32 P C -1.989 174.963 177.300 -0.579 0.000 1.160 32 P CA 1.081 63.865 63.100 -0.525 0.000 0.777 32 P CB 0.880 32.321 31.700 -0.432 0.000 0.814 33 V N -2.974 116.801 119.914 -0.231 0.000 2.769 33 V HA 0.379 4.348 4.120 -0.251 0.000 0.312 33 V C -0.219 175.820 176.094 -0.091 0.000 1.058 33 V CA -2.309 59.883 62.300 -0.180 0.000 0.952 33 V CB 1.862 33.612 31.823 -0.122 0.000 1.019 33 V HN -0.666 7.432 8.190 -0.102 0.031 0.445 34 c N 3.172 121.723 118.600 -0.081 0.000 2.563 34 c HA 0.248 4.908 4.570 -0.011 -0.097 0.358 34 c C -0.049 174.029 174.090 -0.020 0.000 1.336 34 c CA -1.661 54.648 56.329 -0.034 0.000 2.454 34 c CB -0.050 42.441 42.510 -0.031 0.000 2.448 34 c HN 0.217 8.386 8.230 -0.102 0.000 0.670 35 T N -3.775 110.777 114.554 -0.004 0.000 2.864 35 T HA 0.481 4.915 4.350 -0.008 -0.088 0.289 35 T C -1.437 173.263 174.700 -0.000 0.000 1.082 35 T CA -1.692 60.407 62.100 -0.002 0.000 1.009 35 T CB 3.210 72.082 68.868 0.007 0.000 1.234 35 T HN -0.623 7.547 8.240 0.003 0.072 0.526 36 R N 0.000 120.500 120.500 -0.000 0.000 0.000 36 R HA 0.000 4.297 4.340 0.001 0.044 0.000 36 R CA 0.000 56.100 56.100 0.000 0.000 0.000 36 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 36 R HN 0.000 8.166 8.270 -0.000 0.103 0.000