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 3ir0_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 0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 2 V N 0.041 120.124 119.914 0.281 0.000 2.735 2 V HA 0.629 4.736 4.120 -0.021 0.000 0.310 2 V C -0.669 175.480 176.094 0.090 0.000 1.061 2 V CA -0.973 61.407 62.300 0.135 0.000 0.913 2 V CB 1.555 33.436 31.823 0.096 0.000 1.005 2 V HN 0.586 8.776 8.190 -0.000 0.000 0.428 3 N N 3.197 121.935 118.700 0.062 0.000 2.454 3 N HA 0.206 4.934 4.740 -0.021 0.000 0.254 3 N C -0.419 175.113 175.510 0.035 0.000 1.228 3 N CA 0.198 53.273 53.050 0.041 0.000 0.900 3 N CB 0.661 39.167 38.487 0.032 0.000 1.089 3 N HN 0.762 9.142 8.380 -0.000 0.000 0.449 4 Q N 0.643 120.463 119.800 0.034 0.000 2.413 4 Q HA 0.193 4.520 4.340 -0.021 0.000 0.276 4 Q C -0.824 175.239 176.000 0.104 0.000 1.099 4 Q CA -0.471 55.359 55.803 0.046 0.000 0.814 4 Q CB 2.180 30.922 28.738 0.008 0.000 1.379 4 Q HN 0.609 8.879 8.270 -0.000 0.000 0.436 5 H N 2.738 121.797 119.070 -0.018 0.000 2.640 5 H HA 0.456 5.005 4.556 -0.013 0.000 0.297 5 H C -1.037 174.283 175.328 -0.013 0.000 1.073 5 H CA -0.344 55.697 56.048 -0.012 0.000 1.305 5 H CB 0.246 29.998 29.762 -0.016 0.000 1.404 5 H HN 0.333 8.613 8.280 -0.000 0.000 0.459 6 L N 6.608 127.841 121.223 0.017 0.000 2.427 6 L HA 0.313 4.641 4.340 -0.021 0.000 0.264 6 L C -0.958 175.912 176.870 -0.001 0.000 0.989 6 L CA -0.576 54.250 54.840 -0.023 0.000 0.865 6 L CB 1.315 43.384 42.059 0.017 0.000 1.209 6 L HN 0.621 8.851 8.230 -0.000 0.000 0.430 7 C N 2.225 121.513 119.300 -0.020 0.000 2.417 7 C HA 0.913 5.361 4.460 -0.021 0.000 0.324 7 C C 1.175 176.201 174.990 0.059 0.000 1.240 7 C CA 0.091 59.122 59.018 0.023 0.000 1.632 7 C CB 0.746 28.466 27.740 -0.033 0.000 2.241 7 C HN 1.103 9.333 8.230 -0.000 0.000 0.499 8 G N 3.063 111.885 108.800 0.038 0.000 2.527 8 G HA2 -0.293 3.654 3.960 -0.021 0.000 0.268 8 G HA3 -0.293 3.654 3.960 -0.021 0.000 0.268 8 G C 1.183 176.008 174.900 -0.125 0.000 1.175 8 G CA 0.757 45.844 45.100 -0.022 0.000 0.962 8 G HN 1.374 9.664 8.290 -0.000 0.000 0.560 9 S N -0.324 115.237 115.700 -0.232 0.000 2.400 9 S HA -0.175 4.283 4.470 -0.021 0.000 0.232 9 S C 1.756 176.178 174.600 -0.297 0.000 1.025 9 S CA 2.106 60.127 58.200 -0.298 0.000 0.993 9 S CB -0.647 62.360 63.200 -0.321 0.000 0.808 9 S HN 0.768 9.078 8.310 -0.000 0.000 0.478 10 H N 0.800 119.818 119.070 -0.086 0.000 2.489 10 H HA 0.056 4.585 4.556 -0.045 0.000 0.295 10 H C 2.056 177.330 175.328 -0.090 0.000 1.082 10 H CA 1.318 57.316 56.048 -0.083 0.000 1.295 10 H CB -0.354 29.359 29.762 -0.081 0.000 1.380 10 H HN 0.377 8.657 8.280 -0.000 0.000 0.548 11 L N 0.248 121.471 121.223 -0.001 0.000 2.102 11 L HA -0.037 4.290 4.340 -0.021 0.000 0.202 11 L C 2.436 179.229 176.870 -0.129 0.000 1.076 11 L CA 0.857 55.679 54.840 -0.031 0.000 0.761 11 L CB -0.662 41.417 42.059 0.032 0.000 0.921 11 L HN -0.094 8.136 8.230 -0.000 0.000 0.444 12 V N 0.314 120.103 119.914 -0.209 0.000 2.282 12 V HA -0.310 3.797 4.120 -0.021 0.000 0.249 12 V C 2.654 178.668 176.094 -0.135 0.000 1.057 12 V CA 2.120 64.280 62.300 -0.234 0.000 1.032 12 V CB -0.594 31.065 31.823 -0.273 0.000 0.645 12 V HN 0.508 8.698 8.190 -0.000 0.000 0.447 13 E N -0.220 119.929 120.200 -0.085 0.000 2.153 13 E HA -0.199 4.138 4.350 -0.021 0.000 0.194 13 E C 2.285 178.874 176.600 -0.018 0.000 0.988 13 E CA 1.390 57.780 56.400 -0.017 0.000 0.811 13 E CB -0.302 29.394 29.700 -0.007 0.000 0.746 13 E HN 0.625 8.985 8.360 -0.000 0.000 0.466 14 A N 0.977 123.750 122.820 -0.078 0.000 1.930 14 A HA -0.108 4.200 4.320 -0.021 0.000 0.217 14 A C 2.296 179.760 177.584 -0.199 0.000 1.175 14 A CA 0.853 52.824 52.037 -0.109 0.000 0.627 14 A CB -0.512 18.430 19.000 -0.096 0.000 0.815 14 A HN 0.136 8.286 8.150 -0.000 0.000 0.443 15 L N -2.315 118.686 121.223 -0.371 0.000 2.109 15 L HA -0.137 4.191 4.340 -0.021 0.000 0.207 15 L C 2.505 179.033 176.870 -0.571 0.000 1.086 15 L CA 1.501 55.927 54.840 -0.691 0.000 0.760 15 L CB -0.707 40.428 42.059 -1.540 0.000 0.910 15 L HN 0.536 8.766 8.230 -0.000 0.000 0.437 16 Y N 0.749 120.806 120.300 -0.405 0.000 2.097 16 Y HA -0.287 4.262 4.550 -0.002 0.000 0.282 16 Y C 2.347 178.225 175.900 -0.038 0.000 1.152 16 Y CA 1.698 59.793 58.100 -0.007 0.000 1.136 16 Y CB -0.210 38.299 38.460 0.082 0.000 0.975 16 Y HN -0.022 8.258 8.280 -0.000 0.000 0.498 17 L N -1.294 119.917 121.223 -0.020 0.000 2.046 17 L HA -0.227 4.100 4.340 -0.021 0.000 0.208 17 L C 2.298 179.074 176.870 -0.157 0.000 1.077 17 L CA 1.153 55.942 54.840 -0.085 0.000 0.747 17 L CB -0.588 41.458 42.059 -0.021 0.000 0.896 17 L HN 0.136 8.366 8.230 -0.000 0.000 0.432 18 V N -1.594 118.220 119.914 -0.166 0.000 2.488 18 V HA -0.226 3.882 4.120 -0.021 0.000 0.246 18 V C 2.174 178.197 176.094 -0.119 0.000 1.046 18 V CA 1.544 63.753 62.300 -0.152 0.000 1.053 18 V CB 0.069 31.794 31.823 -0.164 0.000 0.679 18 V HN 0.555 8.745 8.190 -0.000 0.000 0.458 19 C N -1.071 118.155 119.300 -0.124 0.000 2.525 19 C HA 0.528 4.976 4.460 -0.021 0.000 0.291 19 C C 2.057 176.995 174.990 -0.087 0.000 1.351 19 C CA -0.098 58.896 59.018 -0.040 0.000 1.771 19 C CB -0.639 27.157 27.740 0.094 0.000 2.177 19 C HN 0.723 8.953 8.230 -0.000 0.000 0.510 20 G N 2.316 110.964 108.800 -0.253 0.000 2.651 20 G HA2 -0.418 3.530 3.960 -0.021 0.000 0.315 20 G HA3 -0.418 3.530 3.960 -0.021 0.000 0.315 20 G C 0.717 175.506 174.900 -0.184 0.000 1.258 20 G CA 1.173 46.012 45.100 -0.435 0.000 1.002 20 G HN 0.693 8.983 8.290 -0.000 0.000 0.551 21 E N 0.443 120.576 120.200 -0.112 0.000 2.478 21 E HA 0.221 4.559 4.350 -0.021 0.000 0.194 21 E C 2.220 178.818 176.600 -0.003 0.000 1.045 21 E CA 0.686 57.068 56.400 -0.029 0.000 0.868 21 E CB 0.013 29.704 29.700 -0.015 0.000 0.885 21 E HN 0.595 8.955 8.360 -0.000 0.000 0.505 22 R N 0.991 121.491 120.500 -0.000 0.000 2.080 22 R HA -0.012 4.315 4.340 -0.021 0.000 0.236 22 R C 0.622 176.951 176.300 0.048 0.000 1.137 22 R CA 1.668 57.784 56.100 0.026 0.000 0.943 22 R CB -0.354 29.966 30.300 0.033 0.000 0.846 22 R HN 0.309 8.579 8.270 -0.000 0.000 0.431 23 G N -1.525 107.325 108.800 0.083 0.000 2.462 23 G HA2 0.002 3.949 3.960 -0.021 0.000 0.685 23 G HA3 0.002 3.949 3.960 -0.021 0.000 0.685 23 G C -0.784 174.259 174.900 0.239 0.000 1.295 23 G CA -0.337 44.821 45.100 0.097 0.000 0.941 23 G HN 0.433 8.723 8.290 -0.000 0.000 0.554 24 F N -2.750 117.225 119.950 0.041 0.000 2.741 24 F HA 0.846 5.356 4.527 -0.029 0.000 0.313 24 F C -1.360 174.487 175.800 0.079 0.000 1.153 24 F CA -1.987 56.071 58.000 0.096 0.000 0.931 24 F CB 0.979 40.034 39.000 0.091 0.000 1.335 24 F HN 0.595 8.895 8.300 -0.000 0.000 0.460 25 F N 1.642 121.769 119.950 0.294 0.000 2.450 25 F HA 0.520 5.036 4.527 -0.018 0.000 0.332 25 F C -1.062 175.013 175.800 0.458 0.000 1.093 25 F CA -0.745 57.387 58.000 0.219 0.000 1.003 25 F CB 1.661 40.735 39.000 0.122 0.000 1.151 25 F HN 0.564 8.864 8.300 -0.000 0.000 0.474 26 Y N 2.439 122.939 120.300 0.332 0.000 2.376 26 Y HA 0.428 4.976 4.550 -0.004 0.000 0.326 26 Y C -0.806 175.237 175.900 0.238 0.000 0.970 26 Y CA -1.075 57.207 58.100 0.303 0.000 1.248 26 Y CB 1.052 39.677 38.460 0.275 0.000 1.117 26 Y HN 0.520 8.800 8.280 -0.000 0.000 0.476 27 T N 6.838 121.270 114.554 -0.203 0.000 3.241 27 T HA 0.354 4.692 4.350 -0.021 0.000 0.387 27 T C -2.525 171.990 174.700 -0.309 0.000 1.451 27 T CA -1.259 60.732 62.100 -0.183 0.000 1.363 27 T CB 0.267 69.145 68.868 0.016 0.000 1.074 27 T HN 0.410 8.650 8.240 -0.000 0.000 0.598 28 P HA 0.246 4.666 4.420 -0.000 0.000 0.267 28 P C 0.363 177.587 177.300 -0.126 0.000 1.200 28 P CA -0.594 62.343 63.100 -0.271 0.000 0.772 28 P CB 0.730 32.294 31.700 -0.227 0.000 0.855 29 K N 0.856 121.212 120.400 -0.073 0.000 2.285 29 K HA 0.216 4.523 4.320 -0.021 0.000 0.255 29 K C 0.406 176.987 176.600 -0.032 0.000 1.000 29 K CA 0.211 56.474 56.287 -0.040 0.000 0.887 29 K CB 0.148 32.635 32.500 -0.022 0.000 0.997 29 K HN 0.679 8.929 8.250 -0.000 0.000 0.510 30 T N 0.000 114.542 114.554 -0.020 0.000 3.816 30 T HA 0.000 4.337 4.350 -0.021 0.000 0.228 30 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 30 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 30 T HN 0.000 8.240 8.240 -0.000 0.000 0.658