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 2a3g_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.789 175.800 -0.019 0.000 0.967 1 F CA 0.000 57.989 58.000 -0.017 0.000 1.383 1 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 2 V N -0.979 119.041 119.914 0.176 0.000 2.994 2 V HA 0.669 4.767 4.120 -0.037 0.000 0.318 2 V C -0.304 175.823 176.094 0.054 0.000 1.085 2 V CA -0.958 61.391 62.300 0.080 0.000 0.998 2 V CB 1.883 33.735 31.823 0.049 0.000 1.063 2 V HN 0.777 nan 8.190 nan 0.000 0.447 3 N N 1.008 119.719 118.700 0.018 0.000 2.483 3 N HA 0.554 5.272 4.740 -0.037 0.000 0.269 3 N C -0.679 174.813 175.510 -0.029 0.000 1.209 3 N CA -0.483 52.556 53.050 -0.018 0.000 0.969 3 N CB 0.996 39.460 38.487 -0.038 0.000 1.173 3 N HN 0.790 nan 8.380 nan 0.000 0.475 4 Q N -0.220 119.542 119.800 -0.063 0.000 2.527 4 Q HA 0.185 4.503 4.340 -0.037 0.000 0.280 4 Q C -1.776 174.173 176.000 -0.085 0.000 0.977 4 Q CA -0.654 55.121 55.803 -0.046 0.000 0.837 4 Q CB 1.595 30.324 28.738 -0.015 0.000 1.454 4 Q HN 0.559 nan 8.270 nan 0.000 0.387 5 H N 2.562 121.619 119.070 -0.022 0.000 2.723 5 H HA 0.364 4.896 4.556 -0.040 0.000 0.294 5 H C -0.935 174.378 175.328 -0.026 0.000 1.079 5 H CA 0.270 56.306 56.048 -0.019 0.000 1.411 5 H CB 0.357 30.107 29.762 -0.021 0.000 1.439 5 H HN 0.373 nan 8.280 nan 0.000 0.474 6 L N 4.927 126.207 121.223 0.096 0.000 2.342 6 L HA 0.325 4.643 4.340 -0.037 0.000 0.276 6 L C -0.494 176.434 176.870 0.098 0.000 0.997 6 L CA -0.423 54.459 54.840 0.070 0.000 0.838 6 L CB 1.169 43.243 42.059 0.025 0.000 1.224 6 L HN 0.517 nan 8.230 nan 0.000 0.416 7 C N 1.775 121.148 119.300 0.121 0.000 2.614 7 C HA 0.900 5.338 4.460 -0.037 0.000 0.320 7 C C 1.218 176.284 174.990 0.127 0.000 1.200 7 C CA 0.013 59.104 59.018 0.122 0.000 1.700 7 C CB 1.096 28.900 27.740 0.106 0.000 2.275 7 C HN 1.089 nan 8.230 nan 0.000 0.492 8 G N 2.440 111.290 108.800 0.083 0.000 2.611 8 G HA2 -0.328 3.610 3.960 -0.037 0.000 0.301 8 G HA3 -0.328 3.610 3.960 -0.037 0.000 0.301 8 G C 1.245 176.088 174.900 -0.095 0.000 1.233 8 G CA 1.179 46.290 45.100 0.018 0.000 0.993 8 G HN 1.614 nan 8.290 nan 0.000 0.553 9 S N -0.718 114.878 115.700 -0.173 0.000 2.447 9 S HA -0.122 4.326 4.470 -0.037 0.000 0.233 9 S C 1.782 176.221 174.600 -0.268 0.000 1.006 9 S CA 1.938 59.984 58.200 -0.257 0.000 0.957 9 S CB -0.496 62.534 63.200 -0.283 0.000 0.773 9 S HN 0.723 nan 8.310 nan 0.000 0.507 10 H N 0.828 119.854 119.070 -0.074 0.000 2.387 10 H HA 0.055 4.592 4.556 -0.033 0.000 0.299 10 H C 2.157 177.432 175.328 -0.088 0.000 1.090 10 H CA 1.471 57.481 56.048 -0.063 0.000 1.332 10 H CB -0.438 29.304 29.762 -0.034 0.000 1.386 10 H HN 0.389 nan 8.280 nan 0.000 0.516 11 L N 1.523 122.747 121.223 0.002 0.000 2.056 11 L HA -0.125 4.193 4.340 -0.037 0.000 0.207 11 L C 2.565 179.322 176.870 -0.189 0.000 1.078 11 L CA 1.244 56.046 54.840 -0.063 0.000 0.749 11 L CB -0.748 41.300 42.059 -0.018 0.000 0.901 11 L HN 0.144 nan 8.230 nan 0.000 0.433 12 V N -3.485 116.259 119.914 -0.284 0.000 2.667 12 V HA -0.107 3.991 4.120 -0.037 0.000 0.252 12 V C 2.281 178.242 176.094 -0.222 0.000 1.065 12 V CA 1.421 63.519 62.300 -0.336 0.000 1.083 12 V CB -0.930 30.697 31.823 -0.326 0.000 0.692 12 V HN 0.449 nan 8.190 nan 0.000 0.468 13 E N 1.464 121.584 120.200 -0.134 0.000 2.077 13 E HA -0.130 4.198 4.350 -0.037 0.000 0.193 13 E C 2.426 179.009 176.600 -0.028 0.000 0.989 13 E CA 1.644 58.016 56.400 -0.048 0.000 0.800 13 E CB -0.403 29.278 29.700 -0.031 0.000 0.746 13 E HN 0.716 nan 8.360 nan 0.000 0.452 14 A N 1.288 124.055 122.820 -0.088 0.000 1.898 14 A HA -0.116 4.182 4.320 -0.037 0.000 0.216 14 A C 2.345 179.803 177.584 -0.210 0.000 1.181 14 A CA 0.872 52.842 52.037 -0.112 0.000 0.620 14 A CB -0.651 18.287 19.000 -0.103 0.000 0.819 14 A HN 0.141 nan 8.150 nan 0.000 0.442 15 L N -1.990 119.013 121.223 -0.367 0.000 2.046 15 L HA -0.208 4.110 4.340 -0.037 0.000 0.208 15 L C 2.594 179.108 176.870 -0.593 0.000 1.077 15 L CA 1.865 56.323 54.840 -0.638 0.000 0.747 15 L CB -0.584 40.757 42.059 -1.197 0.000 0.896 15 L HN 0.638 nan 8.230 nan 0.000 0.432 16 Y N 0.155 120.142 120.300 -0.521 0.000 2.181 16 Y HA -0.295 4.243 4.550 -0.019 0.000 0.288 16 Y C 2.305 178.171 175.900 -0.057 0.000 1.146 16 Y CA 1.546 59.593 58.100 -0.088 0.000 1.164 16 Y CB -0.106 38.380 38.460 0.043 0.000 0.982 16 Y HN 0.031 nan 8.280 nan 0.000 0.515 17 L N -0.674 120.480 121.223 -0.116 0.000 2.005 17 L HA -0.143 4.175 4.340 -0.037 0.000 0.207 17 L C 2.362 179.102 176.870 -0.216 0.000 1.072 17 L CA 1.645 56.390 54.840 -0.159 0.000 0.744 17 L CB -0.937 41.093 42.059 -0.048 0.000 0.895 17 L HN 0.164 nan 8.230 nan 0.000 0.433 18 V N -1.435 118.355 119.914 -0.207 0.000 2.307 18 V HA -0.321 3.777 4.120 -0.037 0.000 0.245 18 V C 2.478 178.473 176.094 -0.166 0.000 1.045 18 V CA 1.904 64.085 62.300 -0.198 0.000 1.024 18 V CB -0.548 31.151 31.823 -0.208 0.000 0.651 18 V HN 0.609 nan 8.190 nan 0.000 0.449 19 C N -0.744 118.461 119.300 -0.158 0.000 2.492 19 C HA 0.396 4.834 4.460 -0.037 0.000 0.279 19 C C 2.101 177.041 174.990 -0.082 0.000 1.335 19 C CA 0.082 59.062 59.018 -0.065 0.000 1.734 19 C CB -1.116 26.665 27.740 0.069 0.000 2.027 19 C HN 0.810 nan 8.230 nan 0.000 0.496 20 G N 2.007 110.679 108.800 -0.213 0.000 2.651 20 G HA2 -0.416 3.522 3.960 -0.037 0.000 0.315 20 G HA3 -0.416 3.522 3.960 -0.037 0.000 0.315 20 G C 0.940 175.771 174.900 -0.115 0.000 1.258 20 G CA 0.963 45.894 45.100 -0.281 0.000 1.002 20 G HN 0.630 nan 8.290 nan 0.000 0.551 21 E N 0.796 120.955 120.200 -0.069 0.000 2.209 21 E HA -0.153 4.175 4.350 -0.037 0.000 0.196 21 E C 2.369 178.975 176.600 0.010 0.000 0.993 21 E CA 1.390 57.781 56.400 -0.015 0.000 0.819 21 E CB -0.255 29.439 29.700 -0.011 0.000 0.745 21 E HN 0.675 nan 8.360 nan 0.000 0.477 22 R N 1.096 121.604 120.500 0.014 0.000 2.120 22 R HA 0.026 4.344 4.340 -0.037 0.000 0.234 22 R C 1.197 177.539 176.300 0.069 0.000 1.123 22 R CA 0.708 56.832 56.100 0.040 0.000 0.975 22 R CB -0.551 29.775 30.300 0.044 0.000 0.866 22 R HN 0.331 nan 8.270 nan 0.000 0.446 23 G N 0.364 109.222 108.800 0.097 0.000 2.795 23 G HA2 -0.170 3.768 3.960 -0.037 0.000 0.664 23 G HA3 -0.170 3.768 3.960 -0.037 0.000 0.664 23 G C -0.415 174.624 174.900 0.232 0.000 1.381 23 G CA -0.254 44.906 45.100 0.100 0.000 0.853 23 G HN 0.335 nan 8.290 nan 0.000 0.545 24 F N -2.299 117.712 119.950 0.103 0.000 2.789 24 F HA 0.865 5.367 4.527 -0.042 0.000 0.319 24 F C -0.727 175.207 175.800 0.224 0.000 1.168 24 F CA -1.942 56.126 58.000 0.112 0.000 0.934 24 F CB 1.015 40.004 39.000 -0.018 0.000 1.375 24 F HN 1.168 nan 8.300 nan 0.000 0.480 25 F N 0.600 120.746 119.950 0.328 0.000 2.529 25 F HA 0.670 5.177 4.527 -0.033 0.000 0.320 25 F C -1.830 174.209 175.800 0.398 0.000 1.118 25 F CA -1.750 56.380 58.000 0.217 0.000 0.915 25 F CB 1.154 40.215 39.000 0.102 0.000 1.161 25 F HN 0.668 nan 8.300 nan 0.000 0.445 26 Y N 3.389 123.864 120.300 0.291 0.000 2.402 26 Y HA 0.575 5.114 4.550 -0.019 0.000 0.332 26 Y C -0.508 175.496 175.900 0.173 0.000 0.960 26 Y CA -1.159 57.057 58.100 0.193 0.000 1.228 26 Y CB 1.382 39.990 38.460 0.247 0.000 1.120 26 Y HN 0.833 nan 8.280 nan 0.000 0.491 27 T N 5.106 119.521 114.554 -0.230 0.000 3.150 27 T HA 0.335 4.663 4.350 -0.037 0.000 0.383 27 T C -2.242 172.279 174.700 -0.297 0.000 1.313 27 T CA -1.836 60.150 62.100 -0.190 0.000 1.235 27 T CB 1.206 70.126 68.868 0.086 0.000 1.088 27 T HN 0.380 nan 8.240 nan 0.000 0.556 28 P HA -0.096 nan 4.420 nan 0.000 0.216 28 P C 1.452 178.677 177.300 -0.125 0.000 1.153 28 P CA 1.131 64.053 63.100 -0.296 0.000 0.858 28 P CB 0.183 31.730 31.700 -0.254 0.000 0.789 29 K N -0.440 119.904 120.400 -0.093 0.000 2.147 29 K HA 0.034 4.332 4.320 -0.037 0.000 0.205 29 K C 1.343 177.928 176.600 -0.025 0.000 1.049 29 K CA 0.638 56.900 56.287 -0.042 0.000 0.936 29 K CB -0.570 31.913 32.500 -0.029 0.000 0.722 29 K HN 0.141 nan 8.250 nan 0.000 0.446 30 A N 0.000 122.807 122.820 -0.021 0.000 2.254 30 A HA 0.000 4.298 4.320 -0.037 0.000 0.244 30 A CA 0.000 52.041 52.037 0.006 0.000 0.836 30 A CB 0.000 19.024 19.000 0.041 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486