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_D 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 0.000 175.788 175.800 -0.020 0.000 0.967 1 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 1 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 2 V N 0.149 120.122 119.914 0.098 0.000 2.924 2 V HA 0.343 4.451 4.120 -0.020 0.000 0.305 2 V C 0.441 176.563 176.094 0.046 0.000 1.073 2 V CA -0.552 61.777 62.300 0.049 0.000 1.098 2 V CB 0.534 32.368 31.823 0.017 0.000 1.000 2 V HN 0.735 nan 8.190 nan 0.000 0.484 3 N N 1.461 120.161 118.700 -0.001 0.000 2.322 3 N HA 0.287 5.015 4.740 -0.020 0.000 0.270 3 N C -0.253 175.217 175.510 -0.066 0.000 1.286 3 N CA -0.381 52.651 53.050 -0.029 0.000 0.948 3 N CB 0.418 38.875 38.487 -0.050 0.000 1.164 3 N HN 0.770 nan 8.380 nan 0.000 0.551 4 Q N 0.195 119.945 119.800 -0.083 0.000 2.387 4 Q HA 0.312 4.640 4.340 -0.020 0.000 0.273 4 Q C -0.702 175.220 176.000 -0.129 0.000 1.089 4 Q CA -0.590 55.167 55.803 -0.076 0.000 0.824 4 Q CB 1.663 30.385 28.738 -0.027 0.000 1.367 4 Q HN 0.493 nan 8.270 nan 0.000 0.443 5 H N 1.491 120.552 119.070 -0.016 0.000 2.690 5 H HA 0.329 4.871 4.556 -0.023 0.000 0.314 5 H C -0.456 174.862 175.328 -0.016 0.000 1.069 5 H CA 0.113 56.155 56.048 -0.010 0.000 1.436 5 H CB 0.735 30.492 29.762 -0.007 0.000 1.462 5 H HN 0.282 nan 8.280 nan 0.000 0.511 6 L N 4.370 125.651 121.223 0.097 0.000 2.342 6 L HA 0.301 4.629 4.340 -0.020 0.000 0.276 6 L C -0.575 176.354 176.870 0.098 0.000 0.997 6 L CA -0.409 54.475 54.840 0.072 0.000 0.838 6 L CB 1.156 43.230 42.059 0.025 0.000 1.224 6 L HN 0.548 nan 8.230 nan 0.000 0.416 7 C N 2.019 121.393 119.300 0.125 0.000 2.707 7 C HA 0.880 5.328 4.460 -0.020 0.000 0.313 7 C C 1.181 176.227 174.990 0.093 0.000 1.209 7 C CA -0.006 59.082 59.018 0.118 0.000 1.635 7 C CB 1.046 28.853 27.740 0.112 0.000 2.206 7 C HN 1.089 nan 8.230 nan 0.000 0.485 8 G N 2.646 111.479 108.800 0.056 0.000 2.611 8 G HA2 -0.333 3.615 3.960 -0.020 0.000 0.301 8 G HA3 -0.333 3.615 3.960 -0.020 0.000 0.301 8 G C 1.275 176.073 174.900 -0.169 0.000 1.233 8 G CA 1.150 46.236 45.100 -0.022 0.000 0.993 8 G HN 1.583 nan 8.290 nan 0.000 0.553 9 S N -0.596 114.970 115.700 -0.223 0.000 2.442 9 S HA -0.149 4.309 4.470 -0.020 0.000 0.236 9 S C 1.764 176.178 174.600 -0.310 0.000 1.007 9 S CA 2.067 60.085 58.200 -0.302 0.000 0.965 9 S CB -0.509 62.504 63.200 -0.312 0.000 0.773 9 S HN 0.730 nan 8.310 nan 0.000 0.504 10 H N 0.691 119.708 119.070 -0.088 0.000 2.395 10 H HA 0.118 4.655 4.556 -0.032 0.000 0.299 10 H C 2.172 177.439 175.328 -0.102 0.000 1.070 10 H CA 1.319 57.322 56.048 -0.074 0.000 1.356 10 H CB -0.470 29.267 29.762 -0.040 0.000 1.401 10 H HN 0.363 nan 8.280 nan 0.000 0.524 11 L N 1.640 122.852 121.223 -0.018 0.000 2.027 11 L HA -0.132 4.196 4.340 -0.020 0.000 0.206 11 L C 2.602 179.335 176.870 -0.228 0.000 1.074 11 L CA 1.335 56.120 54.840 -0.091 0.000 0.745 11 L CB -0.876 41.150 42.059 -0.056 0.000 0.898 11 L HN 0.151 nan 8.230 nan 0.000 0.433 12 V N -3.183 116.529 119.914 -0.337 0.000 2.427 12 V HA -0.152 3.956 4.120 -0.020 0.000 0.248 12 V C 2.293 178.244 176.094 -0.239 0.000 1.051 12 V CA 1.595 63.668 62.300 -0.379 0.000 1.048 12 V CB -1.005 30.608 31.823 -0.351 0.000 0.666 12 V HN 0.469 nan 8.190 nan 0.000 0.456 13 E N 1.303 121.420 120.200 -0.138 0.000 2.110 13 E HA -0.153 4.185 4.350 -0.020 0.000 0.193 13 E C 2.405 178.999 176.600 -0.011 0.000 0.988 13 E CA 1.663 58.042 56.400 -0.035 0.000 0.804 13 E CB -0.386 29.304 29.700 -0.017 0.000 0.745 13 E HN 0.738 nan 8.360 nan 0.000 0.458 14 A N 1.246 124.017 122.820 -0.081 0.000 1.898 14 A HA -0.102 4.205 4.320 -0.020 0.000 0.216 14 A C 2.343 179.811 177.584 -0.192 0.000 1.181 14 A CA 0.777 52.756 52.037 -0.097 0.000 0.620 14 A CB -0.648 18.301 19.000 -0.085 0.000 0.819 14 A HN 0.137 nan 8.150 nan 0.000 0.442 15 L N -1.880 119.119 121.223 -0.375 0.000 2.042 15 L HA -0.236 4.092 4.340 -0.020 0.000 0.210 15 L C 2.602 179.147 176.870 -0.542 0.000 1.076 15 L CA 2.015 56.462 54.840 -0.655 0.000 0.749 15 L CB -0.639 40.616 42.059 -1.340 0.000 0.893 15 L HN 0.635 nan 8.230 nan 0.000 0.432 16 Y N 0.239 120.257 120.300 -0.470 0.000 2.128 16 Y HA -0.314 4.233 4.550 -0.006 0.000 0.284 16 Y C 2.358 178.255 175.900 -0.004 0.000 1.154 16 Y CA 1.653 59.754 58.100 0.002 0.000 1.149 16 Y CB -0.235 38.292 38.460 0.112 0.000 0.976 16 Y HN 0.005 nan 8.280 nan 0.000 0.505 17 L N -0.675 120.485 121.223 -0.104 0.000 2.012 17 L HA -0.198 4.130 4.340 -0.020 0.000 0.210 17 L C 2.370 179.141 176.870 -0.166 0.000 1.073 17 L CA 1.748 56.505 54.840 -0.138 0.000 0.748 17 L CB -0.797 41.243 42.059 -0.031 0.000 0.891 17 L HN 0.189 nan 8.230 nan 0.000 0.431 18 V N -1.837 117.993 119.914 -0.141 0.000 2.453 18 V HA -0.287 3.821 4.120 -0.020 0.000 0.247 18 V C 2.319 178.353 176.094 -0.099 0.000 1.048 18 V CA 1.782 64.015 62.300 -0.112 0.000 1.049 18 V CB -0.363 31.395 31.823 -0.109 0.000 0.672 18 V HN 0.601 nan 8.190 nan 0.000 0.457 19 C N -1.023 118.219 119.300 -0.097 0.000 2.518 19 C HA 0.471 4.919 4.460 -0.020 0.000 0.283 19 C C 2.194 177.162 174.990 -0.036 0.000 1.351 19 C CA -0.021 58.989 59.018 -0.013 0.000 1.745 19 C CB -0.756 27.059 27.740 0.125 0.000 2.107 19 C HN 0.745 nan 8.230 nan 0.000 0.502 20 G N 2.297 111.004 108.800 -0.155 0.000 2.685 20 G HA2 -0.427 3.521 3.960 -0.020 0.000 0.329 20 G HA3 -0.427 3.521 3.960 -0.020 0.000 0.329 20 G C 0.718 175.580 174.900 -0.064 0.000 1.271 20 G CA 1.330 46.279 45.100 -0.253 0.000 1.003 20 G HN 0.626 nan 8.290 nan 0.000 0.549 21 E N 0.826 121.000 120.200 -0.043 0.000 2.268 21 E HA 0.020 4.358 4.350 -0.020 0.000 0.195 21 E C 2.416 179.027 176.600 0.018 0.000 0.995 21 E CA 1.266 57.667 56.400 0.000 0.000 0.836 21 E CB -0.198 29.500 29.700 -0.002 0.000 0.763 21 E HN 0.638 nan 8.360 nan 0.000 0.491 22 R N 0.965 121.479 120.500 0.024 0.000 2.120 22 R HA 0.055 4.383 4.340 -0.020 0.000 0.234 22 R C 1.119 177.459 176.300 0.067 0.000 1.123 22 R CA 0.659 56.786 56.100 0.045 0.000 0.975 22 R CB -0.554 29.777 30.300 0.051 0.000 0.866 22 R HN 0.258 nan 8.270 nan 0.000 0.446 23 G N 0.452 109.303 108.800 0.085 0.000 2.760 23 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.246 23 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.246 23 G C -0.412 174.601 174.900 0.190 0.000 1.359 23 G CA -0.205 44.931 45.100 0.061 0.000 0.861 23 G HN 0.345 nan 8.290 nan 0.000 0.541 24 F N -2.563 117.443 119.950 0.093 0.000 2.817 24 F HA 0.831 5.343 4.527 -0.025 0.000 0.317 24 F C -0.826 175.079 175.800 0.175 0.000 1.168 24 F CA -1.973 56.068 58.000 0.068 0.000 0.911 24 F CB 0.781 39.758 39.000 -0.037 0.000 1.337 24 F HN 1.226 nan 8.300 nan 0.000 0.464 25 F N 0.693 120.884 119.950 0.402 0.000 2.520 25 F HA 0.691 5.209 4.527 -0.016 0.000 0.322 25 F C -1.728 174.356 175.800 0.473 0.000 1.103 25 F CA -1.771 56.404 58.000 0.293 0.000 0.926 25 F CB 1.268 40.349 39.000 0.135 0.000 1.154 25 F HN 0.673 nan 8.300 nan 0.000 0.453 26 Y N 3.131 123.649 120.300 0.364 0.000 2.478 26 Y HA 0.542 5.091 4.550 -0.001 0.000 0.329 26 Y C -0.453 175.576 175.900 0.214 0.000 0.967 26 Y CA -1.296 56.946 58.100 0.238 0.000 1.255 26 Y CB 1.245 39.874 38.460 0.281 0.000 1.103 26 Y HN 0.818 nan 8.280 nan 0.000 0.497 27 T N 5.198 119.641 114.554 -0.184 0.000 3.327 27 T HA 0.285 4.623 4.350 -0.020 0.000 0.373 27 T C -2.256 172.292 174.700 -0.254 0.000 1.589 27 T CA -1.763 60.249 62.100 -0.147 0.000 1.497 27 T CB 0.939 69.878 68.868 0.118 0.000 1.032 27 T HN 0.425 nan 8.240 nan 0.000 0.640 28 P HA -0.117 nan 4.420 nan 0.000 0.222 28 P C 1.412 178.640 177.300 -0.120 0.000 1.147 28 P CA 0.861 63.780 63.100 -0.302 0.000 0.790 28 P CB 0.230 31.736 31.700 -0.322 0.000 0.780 29 K N -0.609 119.732 120.400 -0.098 0.000 2.288 29 K HA 0.000 4.308 4.320 -0.020 0.000 0.201 29 K C 0.623 177.208 176.600 -0.025 0.000 1.048 29 K CA 0.762 57.022 56.287 -0.044 0.000 0.956 29 K CB -0.870 31.610 32.500 -0.034 0.000 0.746 29 K HN -0.019 nan 8.250 nan 0.000 0.461 30 T N 0.000 114.540 114.554 -0.023 0.000 3.816 30 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 30 T CA 0.000 62.103 62.100 0.005 0.000 1.349 30 T CB 0.000 68.890 68.868 0.036 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658