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 2c8r_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.781 175.800 -0.032 0.000 0.967 1 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 1 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 2 V N -1.229 118.333 119.914 -0.587 0.000 2.992 2 V HA 0.315 4.435 4.120 0.000 0.000 0.250 2 V C 0.661 176.622 176.094 -0.222 0.000 1.090 2 V CA 1.034 63.072 62.300 -0.436 0.000 1.101 2 V CB -0.463 31.020 31.823 -0.567 0.000 0.743 2 V HN 0.357 nan 8.190 nan 0.000 0.468 3 N N 3.323 121.914 118.700 -0.182 0.000 3.298 3 N HA 0.294 5.035 4.740 0.000 0.000 0.292 3 N C -0.139 175.313 175.510 -0.097 0.000 1.271 3 N CA 0.104 53.075 53.050 -0.131 0.000 1.184 3 N CB 0.344 38.762 38.487 -0.115 0.000 1.452 3 N HN 0.912 nan 8.380 nan 0.000 0.534 4 Q N -1.169 118.573 119.800 -0.097 0.000 2.738 4 Q HA 0.299 4.639 4.340 0.000 0.000 0.301 4 Q C -1.390 174.554 176.000 -0.093 0.000 0.901 4 Q CA -0.846 54.918 55.803 -0.066 0.000 0.756 4 Q CB 0.913 29.668 28.738 0.028 0.000 1.463 4 Q HN 0.214 nan 8.270 nan 0.000 0.432 5 H N 0.151 119.233 119.070 0.020 0.000 2.848 5 H HA 0.423 4.979 4.556 0.000 0.000 0.317 5 H C -0.864 174.494 175.328 0.049 0.000 1.046 5 H CA 0.394 56.457 56.048 0.025 0.000 1.470 5 H CB 0.494 30.269 29.762 0.022 0.000 1.483 5 H HN 0.274 nan 8.280 nan 0.000 0.548 6 L N 4.579 125.886 121.223 0.140 0.000 2.372 6 L HA 0.401 4.742 4.340 0.000 0.000 0.274 6 L C -0.684 176.242 176.870 0.093 0.000 0.988 6 L CA -0.738 54.179 54.840 0.129 0.000 0.833 6 L CB 0.932 43.043 42.059 0.086 0.000 1.236 6 L HN 0.750 nan 8.230 nan 0.000 0.410 7 C N 0.691 120.017 119.300 0.043 0.000 2.634 7 C HA 0.968 5.428 4.460 0.000 0.000 0.313 7 C C 1.125 176.072 174.990 -0.072 0.000 1.198 7 C CA 0.015 59.028 59.018 -0.008 0.000 1.605 7 C CB 0.767 28.485 27.740 -0.036 0.000 2.196 7 C HN 1.124 nan 8.230 nan 0.000 0.486 8 G N 2.885 111.682 108.800 -0.004 0.000 2.622 8 G HA2 -0.314 3.646 3.960 0.000 0.000 0.307 8 G HA3 -0.314 3.646 3.960 0.000 0.000 0.307 8 G C 1.263 176.122 174.900 -0.069 0.000 1.226 8 G CA 1.904 46.991 45.100 -0.022 0.000 0.997 8 G HN 2.357 nan 8.290 nan 0.000 0.551 9 S N -0.507 115.178 115.700 -0.024 0.000 2.419 9 S HA -0.119 4.351 4.470 0.000 0.000 0.233 9 S C 1.752 176.416 174.600 0.107 0.000 1.016 9 S CA 2.046 60.260 58.200 0.022 0.000 0.974 9 S CB -0.679 62.564 63.200 0.072 0.000 0.786 9 S HN 0.805 nan 8.310 nan 0.000 0.492 10 H N 0.069 119.110 119.070 -0.049 0.000 2.389 10 H HA 0.070 4.627 4.556 0.000 0.000 0.299 10 H C 2.153 177.456 175.328 -0.041 0.000 1.081 10 H CA 1.128 57.160 56.048 -0.026 0.000 1.345 10 H CB -0.082 29.684 29.762 0.006 0.000 1.393 10 H HN 0.324 nan 8.280 nan 0.000 0.520 11 L N 0.755 122.013 121.223 0.057 0.000 2.072 11 L HA -0.092 4.248 4.340 0.000 0.000 0.205 11 L C 2.251 179.016 176.870 -0.175 0.000 1.079 11 L CA 1.035 55.854 54.840 -0.034 0.000 0.752 11 L CB -0.468 41.588 42.059 -0.006 0.000 0.906 11 L HN -0.011 nan 8.230 nan 0.000 0.436 12 V N 0.083 119.828 119.914 -0.281 0.000 2.343 12 V HA -0.313 3.808 4.120 0.000 0.000 0.247 12 V C 2.604 178.575 176.094 -0.206 0.000 1.051 12 V CA 1.996 64.095 62.300 -0.336 0.000 1.036 12 V CB -0.649 30.997 31.823 -0.297 0.000 0.654 12 V HN 0.635 nan 8.190 nan 0.000 0.451 13 E N 0.330 120.478 120.200 -0.087 0.000 2.077 13 E HA -0.228 4.122 4.350 0.000 0.000 0.193 13 E C 2.213 178.830 176.600 0.029 0.000 0.989 13 E CA 1.428 57.824 56.400 -0.007 0.000 0.800 13 E CB -0.250 29.439 29.700 -0.018 0.000 0.746 13 E HN 0.560 nan 8.360 nan 0.000 0.452 14 A N 1.057 123.887 122.820 0.017 0.000 1.902 14 A HA -0.143 4.177 4.320 0.000 0.000 0.217 14 A C 2.225 179.793 177.584 -0.026 0.000 1.181 14 A CA 1.212 53.320 52.037 0.119 0.000 0.623 14 A CB -0.705 18.360 19.000 0.108 0.000 0.818 14 A HN 0.330 nan 8.150 nan 0.000 0.443 15 L N -2.006 119.046 121.223 -0.284 0.000 2.042 15 L HA -0.226 4.114 4.340 0.000 0.000 0.210 15 L C 2.600 179.143 176.870 -0.546 0.000 1.076 15 L CA 1.954 56.436 54.840 -0.596 0.000 0.749 15 L CB -0.672 40.636 42.059 -1.252 0.000 0.893 15 L HN 0.618 nan 8.230 nan 0.000 0.432 16 Y N 0.547 120.519 120.300 -0.546 0.000 2.128 16 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 16 Y C 2.279 178.179 175.900 0.000 0.000 1.154 16 Y CA 1.611 59.676 58.100 -0.059 0.000 1.149 16 Y CB -0.255 38.236 38.460 0.053 0.000 0.976 16 Y HN 0.002 nan 8.280 nan 0.000 0.505 17 L N -1.322 119.840 121.223 -0.102 0.000 2.056 17 L HA -0.182 4.158 4.340 0.000 0.000 0.207 17 L C 2.364 179.203 176.870 -0.052 0.000 1.078 17 L CA 0.989 55.732 54.840 -0.161 0.000 0.749 17 L CB -0.650 41.339 42.059 -0.117 0.000 0.901 17 L HN 0.122 nan 8.230 nan 0.000 0.433 18 V N -1.119 118.818 119.914 0.037 0.000 2.323 18 V HA -0.264 3.856 4.120 0.000 0.000 0.244 18 V C 2.363 178.447 176.094 -0.018 0.000 1.041 18 V CA 1.686 64.007 62.300 0.036 0.000 1.025 18 V CB -0.163 31.657 31.823 -0.005 0.000 0.656 18 V HN 0.549 nan 8.190 nan 0.000 0.451 19 C N -0.461 118.820 119.300 -0.031 0.000 2.495 19 C HA 0.406 4.866 4.460 0.000 0.000 0.275 19 C C 1.972 176.969 174.990 0.011 0.000 1.392 19 C CA -0.007 59.027 59.018 0.027 0.000 1.766 19 C CB -1.286 26.536 27.740 0.136 0.000 1.933 19 C HN 0.809 nan 8.230 nan 0.000 0.519 20 G N 1.197 109.951 108.800 -0.077 0.000 2.614 20 G HA2 -0.351 3.609 3.960 0.000 0.000 0.303 20 G HA3 -0.351 3.609 3.960 0.000 0.000 0.303 20 G C 0.616 175.495 174.900 -0.034 0.000 1.270 20 G CA 0.744 45.773 45.100 -0.119 0.000 0.988 20 G HN 0.507 nan 8.290 nan 0.000 0.551 21 E N 0.764 120.955 120.200 -0.015 0.000 2.409 21 E HA -0.062 4.289 4.350 0.000 0.000 0.198 21 E C 2.699 179.322 176.600 0.039 0.000 1.024 21 E CA 0.763 57.173 56.400 0.016 0.000 0.861 21 E CB -0.068 29.638 29.700 0.010 0.000 0.788 21 E HN 0.494 nan 8.360 nan 0.000 0.521 22 R N 0.385 120.915 120.500 0.050 0.000 2.115 22 R HA -0.021 4.319 4.340 0.000 0.000 0.230 22 R C 1.314 177.672 176.300 0.097 0.000 1.111 22 R CA 0.571 56.714 56.100 0.072 0.000 0.976 22 R CB -0.344 30.003 30.300 0.079 0.000 0.870 22 R HN 0.168 nan 8.270 nan 0.000 0.445 23 G N 0.633 109.513 108.800 0.132 0.000 2.697 23 G HA2 -0.263 3.697 3.960 0.000 0.000 0.240 23 G HA3 -0.263 3.697 3.960 0.000 0.000 0.240 23 G C -0.253 174.807 174.900 0.266 0.000 1.346 23 G CA 0.041 45.233 45.100 0.153 0.000 0.887 23 G HN 0.396 nan 8.290 nan 0.000 0.569 24 F N -2.963 117.056 119.950 0.115 0.000 2.817 24 F HA 0.762 5.289 4.527 0.001 0.000 0.317 24 F C -0.646 175.273 175.800 0.198 0.000 1.168 24 F CA -1.769 56.279 58.000 0.080 0.000 0.911 24 F CB 0.804 39.797 39.000 -0.011 0.000 1.337 24 F HN 1.127 nan 8.300 nan 0.000 0.464 25 F N 0.752 120.893 119.950 0.318 0.000 2.495 25 F HA 0.711 5.238 4.527 0.001 0.000 0.327 25 F C -1.689 174.375 175.800 0.441 0.000 1.103 25 F CA -1.477 56.667 58.000 0.240 0.000 0.949 25 F CB 1.418 40.489 39.000 0.117 0.000 1.142 25 F HN 0.674 nan 8.300 nan 0.000 0.457 26 Y N 3.216 123.736 120.300 0.367 0.000 2.356 26 Y HA 0.521 5.072 4.550 0.000 0.000 0.334 26 Y C -0.433 175.599 175.900 0.220 0.000 0.958 26 Y CA -1.291 56.971 58.100 0.271 0.000 1.196 26 Y CB 1.513 40.163 38.460 0.316 0.000 1.137 26 Y HN 0.816 nan 8.280 nan 0.000 0.485 27 T N 5.911 120.365 114.554 -0.168 0.000 3.327 27 T HA 0.445 4.795 4.350 0.000 0.000 0.373 27 T C -2.085 172.440 174.700 -0.291 0.000 1.589 27 T CA -1.274 60.734 62.100 -0.153 0.000 1.497 27 T CB 0.006 68.930 68.868 0.094 0.000 1.032 27 T HN 0.521 nan 8.240 nan 0.000 0.640 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.885 63.100 -0.358 0.000 0.800 28 P CB 0.000 31.466 31.700 -0.390 0.000 0.726