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 1mhj_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFYTPKT 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 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 1 F C 0.000 175.786 175.800 -0.024 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 2 V N 0.344 119.404 119.914 -1.424 0.000 3.590 2 V HA 0.021 3.890 4.120 -0.419 0.000 0.265 2 V C -1.147 174.610 176.094 -0.561 0.000 1.239 2 V CA 1.314 63.137 62.300 -0.794 0.000 1.117 2 V CB -0.062 31.313 31.823 -0.746 0.000 0.818 2 V HN 0.373 6.325 8.190 -3.731 0.000 0.451 3 N N -0.768 117.559 118.700 -0.622 0.000 2.828 3 N HA -0.324 4.512 4.740 0.161 0.000 0.277 3 N C -0.670 174.741 175.510 -0.165 0.000 0.971 3 N CA 0.936 53.939 53.050 -0.078 0.000 0.861 3 N CB -0.542 38.004 38.487 0.098 0.000 0.925 3 N HN 0.083 7.601 8.380 -1.323 0.068 0.585 4 Q N -0.891 118.828 119.800 -0.134 0.000 2.172 4 Q HA 0.073 4.470 4.340 0.095 0.000 0.217 4 Q C -1.308 174.807 176.000 0.193 0.000 0.832 4 Q CA -0.625 55.198 55.803 0.033 0.000 1.010 4 Q CB 0.296 29.055 28.738 0.034 0.000 1.133 4 Q HN 0.048 8.200 8.270 -0.170 0.017 0.489 5 H N -4.149 114.962 119.070 0.068 0.000 4.272 5 H HA -0.326 4.278 4.556 0.080 0.000 0.250 5 H C -1.796 173.563 175.328 0.051 0.000 0.566 5 H CA 0.642 56.730 56.048 0.067 0.000 0.711 5 H CB -0.778 29.015 29.762 0.051 0.000 1.035 5 H HN -0.410 7.629 8.280 -0.236 0.099 0.338 6 L N -1.047 120.267 121.223 0.152 0.000 2.406 6 L HA 0.304 4.700 4.340 0.094 0.000 0.272 6 L C -0.624 176.292 176.870 0.076 0.000 0.980 6 L CA -0.916 53.965 54.840 0.067 0.000 0.831 6 L CB 1.768 43.793 42.059 -0.056 0.000 1.253 6 L HN 0.056 8.385 8.230 0.166 0.000 0.406 7 C N 2.494 121.851 119.300 0.094 0.000 2.771 7 C HA 0.330 4.824 4.460 0.057 0.000 0.333 7 C C 0.679 175.705 174.990 0.059 0.000 1.267 7 C CA -2.170 56.888 59.018 0.067 0.000 1.721 7 C CB 2.355 30.128 27.740 0.056 0.000 2.222 7 C HN 0.412 8.723 8.230 0.134 0.000 0.485 8 G N 2.744 111.563 108.800 0.032 0.000 2.730 8 G HA2 -0.567 3.386 3.960 -0.012 0.000 0.531 8 G HA3 -0.567 3.399 3.960 0.009 0.000 0.531 8 G C 0.512 175.403 174.900 -0.014 0.000 1.112 8 G CA 2.545 47.648 45.100 0.005 0.000 0.868 8 G HN 0.399 8.707 8.290 0.030 0.000 0.740 9 S N 3.426 119.127 115.700 0.001 0.000 2.393 9 S HA -0.454 4.000 4.470 -0.027 0.000 0.235 9 S C 2.019 176.655 174.600 0.060 0.000 1.061 9 S CA 3.882 62.090 58.200 0.012 0.000 1.129 9 S CB -0.415 62.811 63.200 0.044 0.000 1.011 9 S HN 0.153 8.470 8.310 0.013 0.000 0.436 10 H N 3.280 122.341 119.070 -0.016 0.000 2.293 10 H HA -0.175 4.569 4.556 0.016 -0.178 0.300 10 H C 2.611 177.935 175.328 -0.008 0.000 1.082 10 H CA 2.166 58.217 56.048 0.003 0.000 1.308 10 H CB 0.421 30.192 29.762 0.016 0.000 1.375 10 H HN -0.632 7.754 8.280 0.176 0.000 0.495 11 L N -1.125 120.117 121.223 0.032 0.000 1.978 11 L HA -0.464 3.828 4.340 -0.081 0.000 0.218 11 L C 1.827 178.658 176.870 -0.064 0.000 1.075 11 L CA 3.138 57.959 54.840 -0.031 0.000 0.767 11 L CB -0.024 42.054 42.059 0.032 0.000 0.890 11 L HN 0.054 8.235 8.230 0.096 0.107 0.434 12 V N -4.575 115.280 119.914 -0.097 0.000 2.255 12 V HA -0.574 3.647 4.120 0.168 0.000 0.247 12 V C 1.714 177.709 176.094 -0.165 0.000 1.051 12 V CA 3.839 65.976 62.300 -0.271 0.000 1.018 12 V CB -1.335 29.796 31.823 -1.155 0.000 0.641 12 V HN -0.078 8.053 8.190 -0.100 0.000 0.445 13 E N 1.213 121.377 120.200 -0.059 0.000 2.035 13 E HA -0.526 4.107 4.350 0.471 0.000 0.204 13 E C 2.031 178.768 176.600 0.229 0.000 1.025 13 E CA 3.126 59.687 56.400 0.267 0.000 0.835 13 E CB -0.013 29.822 29.700 0.225 0.000 0.764 13 E HN -0.204 8.076 8.360 -0.133 0.000 0.457 14 A N -0.560 122.307 122.820 0.078 0.000 1.870 14 A HA -0.443 3.895 4.320 0.030 0.000 0.219 14 A C 2.231 179.803 177.584 -0.021 0.000 1.286 14 A CA 3.485 55.519 52.037 -0.005 0.000 0.682 14 A CB -0.493 18.427 19.000 -0.133 0.000 0.844 14 A HN 0.086 8.265 8.150 0.049 0.000 0.460 15 L N -3.500 117.633 121.223 -0.150 0.000 2.056 15 L HA -0.315 3.923 4.340 -0.169 0.000 0.207 15 L C 1.794 178.592 176.870 -0.120 0.000 1.078 15 L CA 2.840 57.532 54.840 -0.246 0.000 0.749 15 L CB -1.590 40.112 42.059 -0.594 0.000 0.901 15 L HN -0.410 7.701 8.230 -0.198 0.000 0.433 16 Y N 0.223 120.450 120.300 -0.121 0.000 2.038 16 Y HA -0.633 3.940 4.550 0.138 0.060 0.266 16 Y C 2.058 177.997 175.900 0.064 0.000 1.220 16 Y CA 4.062 62.234 58.100 0.120 0.000 1.107 16 Y CB -0.276 38.447 38.460 0.438 0.000 0.932 16 Y HN -0.107 8.218 8.280 0.075 0.000 0.500 17 L N -3.082 118.273 121.223 0.221 0.000 2.005 17 L HA -0.303 4.238 4.340 0.039 -0.177 0.207 17 L C 2.098 178.967 176.870 -0.002 0.000 1.072 17 L CA 2.381 57.289 54.840 0.113 0.000 0.744 17 L CB 0.418 42.600 42.059 0.205 0.000 0.895 17 L HN -0.337 8.120 8.230 0.378 -0.000 0.433 18 V N -2.734 117.175 119.914 -0.008 0.000 2.548 18 V HA -0.288 3.820 4.120 -0.020 0.000 0.249 18 V C 0.749 176.802 176.094 -0.069 0.000 1.055 18 V CA 3.528 65.805 62.300 -0.038 0.000 1.065 18 V CB 0.605 32.403 31.823 -0.042 0.000 0.681 18 V HN -0.293 7.841 8.190 0.011 0.062 0.462 19 C N -2.773 116.468 119.300 -0.098 0.000 3.959 19 C HA 0.106 4.512 4.460 -0.090 0.000 0.353 19 C C -1.368 173.552 174.990 -0.116 0.000 2.916 19 C CA -0.056 58.902 59.018 -0.100 0.000 1.579 19 C CB -0.293 27.395 27.740 -0.087 0.000 3.028 19 C HN 0.678 8.735 8.230 -0.106 0.109 0.342 20 G N -0.142 108.569 108.800 -0.149 0.000 2.784 20 G HA2 0.094 4.052 3.960 -0.004 0.000 0.208 20 G HA3 0.094 4.038 3.960 -0.096 -0.041 0.208 20 G C 0.178 175.034 174.900 -0.073 0.000 1.120 20 G CA 0.408 45.468 45.100 -0.067 0.000 0.774 20 G HN 0.144 8.206 8.290 -0.162 0.131 0.528 21 E N 0.091 119.973 120.200 -0.530 0.000 2.594 21 E HA 0.032 4.150 4.350 -0.387 0.000 0.300 21 E C -0.822 175.653 176.600 -0.209 0.000 1.568 21 E CA -0.282 55.731 56.400 -0.646 0.000 1.811 21 E CB -1.705 27.099 29.700 -1.493 0.000 1.458 21 E HN 0.114 8.030 8.360 -0.629 0.066 0.470 22 R N -0.044 120.414 120.500 -0.069 0.000 2.437 22 R HA 0.162 4.491 4.340 -0.019 0.000 0.184 22 R C -0.388 175.949 176.300 0.062 0.000 0.850 22 R CA 0.664 56.760 56.100 -0.006 0.000 1.073 22 R CB 2.134 32.424 30.300 -0.017 0.000 1.336 22 R HN 0.320 8.400 8.270 -0.024 0.176 0.640 23 G N -1.471 107.414 108.800 0.143 0.000 2.798 23 G HA2 0.033 4.049 3.960 0.093 0.000 0.202 23 G HA3 0.033 4.082 3.960 0.149 0.000 0.202 23 G C 0.041 175.054 174.900 0.187 0.000 1.149 23 G CA 0.004 45.192 45.100 0.145 0.000 0.713 23 G HN -0.490 7.927 8.290 0.211 0.000 0.749 24 F N 1.158 121.191 119.950 0.138 0.000 2.357 24 F HA -0.397 4.228 4.527 0.163 0.000 0.254 24 F C 0.068 176.114 175.800 0.410 0.000 0.844 24 F CA 2.014 60.157 58.000 0.240 0.000 1.078 24 F CB 0.492 39.659 39.000 0.278 0.000 0.879 24 F HN -0.362 8.227 8.300 0.482 0.000 0.653 25 Y N -3.552 116.653 120.300 -0.158 0.000 4.810 25 Y HA -0.214 4.462 4.550 0.211 0.000 0.295 25 Y C -1.734 174.057 175.900 -0.183 0.000 0.813 25 Y CA 0.660 58.755 58.100 -0.009 0.000 1.594 25 Y CB -0.414 38.093 38.460 0.079 0.000 0.946 25 Y HN 0.081 7.653 8.280 -1.181 0.000 0.457 26 T N -0.821 113.565 114.554 -0.281 0.000 3.377 26 T HA 0.288 4.577 4.350 -0.101 0.000 0.270 26 T C -1.613 172.942 174.700 -0.242 0.000 1.586 26 T CA -2.171 59.818 62.100 -0.185 0.000 1.487 26 T CB -0.565 68.237 68.868 -0.110 0.000 0.994 26 T HN -0.309 7.655 8.240 -0.459 0.000 0.689 27 P HA 0.154 4.451 4.420 -0.204 0.000 0.266 27 P C -1.079 176.181 177.300 -0.067 0.000 1.586 27 P CA -0.507 62.495 63.100 -0.164 0.000 1.088 27 P CB -0.171 31.483 31.700 -0.077 0.000 1.584 28 K N 7.426 127.791 120.400 -0.060 0.000 2.166 28 K HA -0.050 4.253 4.320 -0.028 0.000 0.273 28 K C 0.101 176.693 176.600 -0.012 0.000 1.095 28 K CA -1.205 55.063 56.287 -0.031 0.000 0.985 28 K CB -0.915 31.566 32.500 -0.032 0.000 1.172 28 K HN -0.038 8.166 8.250 -0.076 0.000 0.401 29 T N 0.000 114.552 114.554 -0.004 0.000 0.000 29 T HA 0.000 4.358 4.350 0.013 0.000 0.000 29 T CA 0.000 62.103 62.100 0.006 0.000 0.000 29 T CB 0.000 68.870 68.868 0.004 0.000 0.000 29 T HN 0.000 8.236 8.240 -0.007 0.000 0.000