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 3ilg_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 0.000 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 V N -0.543 119.497 119.914 0.209 0.000 3.096 2 V HA 0.705 4.807 4.120 -0.029 0.000 0.319 2 V C -0.132 176.015 176.094 0.087 0.000 1.103 2 V CA -0.884 61.482 62.300 0.110 0.000 1.016 2 V CB 1.788 33.656 31.823 0.075 0.000 1.090 2 V HN 0.685 nan 8.190 nan 0.000 0.449 3 N N 1.573 120.309 118.700 0.060 0.000 2.424 3 N HA 0.362 5.084 4.740 -0.029 0.000 0.257 3 N C -0.742 174.795 175.510 0.044 0.000 1.250 3 N CA -0.237 52.840 53.050 0.046 0.000 0.946 3 N CB 0.547 39.054 38.487 0.034 0.000 1.175 3 N HN 0.736 nan 8.380 nan 0.000 0.477 4 Q N 0.522 120.352 119.800 0.049 0.000 2.305 4 Q HA 0.182 4.505 4.340 -0.029 0.000 0.271 4 Q C -1.081 174.991 176.000 0.120 0.000 1.046 4 Q CA -0.324 55.515 55.803 0.060 0.000 0.798 4 Q CB 1.879 30.636 28.738 0.032 0.000 1.286 4 Q HN 0.615 nan 8.270 nan 0.000 0.435 5 H N 3.648 122.712 119.070 -0.009 0.000 2.623 5 H HA 0.552 5.095 4.556 -0.022 0.000 0.299 5 H C -1.079 174.244 175.328 -0.007 0.000 1.052 5 H CA -0.456 55.588 56.048 -0.006 0.000 1.231 5 H CB 0.415 30.170 29.762 -0.011 0.000 1.389 5 H HN 0.409 nan 8.280 nan 0.000 0.469 6 L N 6.258 127.487 121.223 0.010 0.000 2.406 6 L HA 0.338 4.661 4.340 -0.029 0.000 0.270 6 L C -0.876 175.998 176.870 0.007 0.000 0.982 6 L CA -0.606 54.220 54.840 -0.022 0.000 0.843 6 L CB 1.535 43.616 42.059 0.037 0.000 1.225 6 L HN 0.600 nan 8.230 nan 0.000 0.412 7 C N 1.891 121.187 119.300 -0.007 0.000 2.529 7 C HA 0.894 5.336 4.460 -0.029 0.000 0.329 7 C C 1.322 176.361 174.990 0.083 0.000 1.194 7 C CA 0.195 59.237 59.018 0.041 0.000 1.779 7 C CB 1.019 28.755 27.740 -0.008 0.000 2.322 7 C HN 1.098 nan 8.230 nan 0.000 0.500 8 G N 2.584 111.424 108.800 0.066 0.000 2.614 8 G HA2 -0.337 3.606 3.960 -0.029 0.000 0.303 8 G HA3 -0.337 3.606 3.960 -0.029 0.000 0.303 8 G C 1.288 176.143 174.900 -0.075 0.000 1.270 8 G CA 1.142 46.250 45.100 0.013 0.000 0.988 8 G HN 1.557 nan 8.290 nan 0.000 0.551 9 S N -0.664 114.921 115.700 -0.193 0.000 2.419 9 S HA -0.195 4.258 4.470 -0.029 0.000 0.235 9 S C 1.793 176.236 174.600 -0.262 0.000 1.019 9 S CA 2.140 60.180 58.200 -0.267 0.000 0.982 9 S CB -0.564 62.457 63.200 -0.298 0.000 0.789 9 S HN 0.735 nan 8.310 nan 0.000 0.490 10 H N 0.846 119.875 119.070 -0.068 0.000 2.387 10 H HA 0.051 4.581 4.556 -0.044 0.000 0.299 10 H C 2.156 177.446 175.328 -0.063 0.000 1.090 10 H CA 1.433 57.443 56.048 -0.064 0.000 1.332 10 H CB -0.546 29.177 29.762 -0.065 0.000 1.386 10 H HN 0.377 nan 8.280 nan 0.000 0.516 11 L N 0.650 121.905 121.223 0.053 0.000 2.046 11 L HA -0.107 4.215 4.340 -0.029 0.000 0.208 11 L C 2.390 179.219 176.870 -0.067 0.000 1.077 11 L CA 1.102 55.958 54.840 0.027 0.000 0.747 11 L CB -0.731 41.398 42.059 0.117 0.000 0.896 11 L HN -0.046 nan 8.230 nan 0.000 0.432 12 V N -0.254 119.572 119.914 -0.147 0.000 2.427 12 V HA -0.210 3.892 4.120 -0.029 0.000 0.248 12 V C 2.646 178.646 176.094 -0.157 0.000 1.051 12 V CA 1.559 63.729 62.300 -0.216 0.000 1.048 12 V CB -0.631 31.028 31.823 -0.274 0.000 0.666 12 V HN 0.452 nan 8.190 nan 0.000 0.456 13 E N 0.401 120.547 120.200 -0.090 0.000 2.058 13 E HA -0.215 4.118 4.350 -0.029 0.000 0.194 13 E C 2.387 178.976 176.600 -0.018 0.000 0.997 13 E CA 1.608 57.996 56.400 -0.020 0.000 0.801 13 E CB -0.406 29.296 29.700 0.003 0.000 0.746 13 E HN 0.577 nan 8.360 nan 0.000 0.450 14 A N 1.089 123.870 122.820 -0.065 0.000 1.902 14 A HA -0.131 4.171 4.320 -0.029 0.000 0.217 14 A C 2.400 179.865 177.584 -0.198 0.000 1.181 14 A CA 0.984 52.961 52.037 -0.100 0.000 0.623 14 A CB -0.691 18.265 19.000 -0.073 0.000 0.818 14 A HN 0.164 nan 8.150 nan 0.000 0.443 15 L N -2.086 118.935 121.223 -0.336 0.000 2.012 15 L HA -0.230 4.093 4.340 -0.029 0.000 0.210 15 L C 2.585 179.061 176.870 -0.657 0.000 1.073 15 L CA 2.013 56.472 54.840 -0.635 0.000 0.748 15 L CB -0.686 40.648 42.059 -1.208 0.000 0.891 15 L HN 0.601 nan 8.230 nan 0.000 0.431 16 Y N 0.609 120.545 120.300 -0.608 0.000 2.097 16 Y HA -0.296 4.246 4.550 -0.013 0.000 0.282 16 Y C 2.344 178.189 175.900 -0.093 0.000 1.152 16 Y CA 1.707 59.707 58.100 -0.167 0.000 1.136 16 Y CB -0.286 38.167 38.460 -0.012 0.000 0.975 16 Y HN -0.002 nan 8.280 nan 0.000 0.498 17 L N -1.261 119.867 121.223 -0.160 0.000 2.046 17 L HA -0.233 4.089 4.340 -0.029 0.000 0.208 17 L C 2.363 179.091 176.870 -0.237 0.000 1.077 17 L CA 1.248 55.971 54.840 -0.196 0.000 0.747 17 L CB -0.770 41.239 42.059 -0.084 0.000 0.896 17 L HN 0.122 nan 8.230 nan 0.000 0.432 18 V N -1.353 118.425 119.914 -0.226 0.000 2.453 18 V HA -0.257 3.846 4.120 -0.029 0.000 0.247 18 V C 2.246 178.246 176.094 -0.157 0.000 1.048 18 V CA 1.638 63.817 62.300 -0.201 0.000 1.049 18 V CB -0.119 31.590 31.823 -0.190 0.000 0.672 18 V HN 0.565 nan 8.190 nan 0.000 0.457 19 C N -0.874 118.330 119.300 -0.160 0.000 2.611 19 C HA 0.424 4.866 4.460 -0.029 0.000 0.282 19 C C 2.268 177.204 174.990 -0.090 0.000 1.321 19 C CA -0.187 58.795 59.018 -0.060 0.000 1.747 19 C CB -0.859 26.929 27.740 0.080 0.000 2.124 19 C HN 0.716 nan 8.230 nan 0.000 0.531 20 G N 2.526 111.181 108.800 -0.240 0.000 2.686 20 G HA2 -0.460 3.482 3.960 -0.029 0.000 0.359 20 G HA3 -0.460 3.482 3.960 -0.029 0.000 0.359 20 G C 1.015 175.841 174.900 -0.123 0.000 1.222 20 G CA 1.474 46.383 45.100 -0.320 0.000 0.956 20 G HN 0.700 nan 8.290 nan 0.000 0.565 21 E N 0.650 120.810 120.200 -0.067 0.000 2.265 21 E HA -0.056 4.276 4.350 -0.029 0.000 0.196 21 E C 2.371 178.980 176.600 0.015 0.000 0.996 21 E CA 1.063 57.458 56.400 -0.008 0.000 0.832 21 E CB -0.242 29.457 29.700 -0.003 0.000 0.756 21 E HN 0.648 nan 8.360 nan 0.000 0.491 22 R N 1.120 121.631 120.500 0.018 0.000 2.159 22 R HA -0.025 4.297 4.340 -0.029 0.000 0.237 22 R C 1.249 177.590 176.300 0.068 0.000 1.131 22 R CA 0.672 56.798 56.100 0.044 0.000 0.982 22 R CB -0.734 29.597 30.300 0.052 0.000 0.868 22 R HN 0.338 nan 8.270 nan 0.000 0.453 23 G N 0.650 109.503 108.800 0.088 0.000 2.877 23 G HA2 -0.255 3.687 3.960 -0.029 0.000 0.279 23 G HA3 -0.255 3.687 3.960 -0.029 0.000 0.279 23 G C -0.268 174.777 174.900 0.242 0.000 1.431 23 G CA 0.023 45.182 45.100 0.099 0.000 0.883 23 G HN 0.395 nan 8.290 nan 0.000 0.547 24 F N -3.576 116.413 119.950 0.064 0.000 2.741 24 F HA 0.814 5.320 4.527 -0.034 0.000 0.313 24 F C -1.157 174.731 175.800 0.148 0.000 1.153 24 F CA -2.069 56.008 58.000 0.129 0.000 0.931 24 F CB 0.971 40.035 39.000 0.106 0.000 1.335 24 F HN 0.537 nan 8.300 nan 0.000 0.460 25 F N 1.691 121.787 119.950 0.243 0.000 2.443 25 F HA 0.466 4.977 4.527 -0.027 0.000 0.335 25 F C -0.999 175.028 175.800 0.379 0.000 1.104 25 F CA -0.878 57.220 58.000 0.163 0.000 1.013 25 F CB 1.664 40.719 39.000 0.092 0.000 1.136 25 F HN 0.567 nan 8.300 nan 0.000 0.470 26 Y N 2.646 123.125 120.300 0.298 0.000 2.417 26 Y HA 0.450 4.992 4.550 -0.013 0.000 0.336 26 Y C -0.642 175.381 175.900 0.205 0.000 0.961 26 Y CA -0.694 57.576 58.100 0.284 0.000 1.215 26 Y CB 0.914 39.541 38.460 0.278 0.000 1.120 26 Y HN 0.504 nan 8.280 nan 0.000 0.499 27 T N 8.085 122.501 114.554 -0.229 0.000 3.226 27 T HA 0.287 4.619 4.350 -0.029 0.000 0.378 27 T C -2.519 172.000 174.700 -0.302 0.000 1.380 27 T CA -1.052 60.935 62.100 -0.188 0.000 1.396 27 T CB 0.194 69.067 68.868 0.009 0.000 1.044 27 T HN 0.480 nan 8.240 nan 0.000 0.586 28 P HA 0.310 nan 4.420 nan 0.000 0.274 28 P C -0.064 177.163 177.300 -0.121 0.000 1.231 28 P CA -0.630 62.305 63.100 -0.275 0.000 0.790 28 P CB 1.069 32.615 31.700 -0.256 0.000 0.951 29 K N 0.704 121.060 120.400 -0.073 0.000 2.414 29 K HA 0.199 4.501 4.320 -0.029 0.000 0.272 29 K C 0.526 177.113 176.600 -0.023 0.000 0.993 29 K CA 0.082 56.346 56.287 -0.037 0.000 0.964 29 K CB 0.356 32.843 32.500 -0.021 0.000 0.925 29 K HN 0.644 nan 8.250 nan 0.000 0.487 30 T N 0.000 114.546 114.554 -0.014 0.000 3.816 30 T HA 0.000 4.332 4.350 -0.029 0.000 0.228 30 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 30 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658