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 3e7y_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.000 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.000 0.000 1.145 2 V N -0.692 119.356 119.914 0.223 0.000 2.960 2 V HA 0.676 5.494 4.120 1.165 0.000 0.315 2 V C -0.353 175.795 176.094 0.090 0.000 1.087 2 V CA -1.046 61.323 62.300 0.115 0.000 0.982 2 V CB 1.836 33.707 31.823 0.080 0.000 1.039 2 V HN 0.674 nan 8.190 nan 0.000 0.437 3 N N 2.274 121.011 118.700 0.062 0.000 2.479 3 N HA 0.261 5.700 4.740 1.165 0.000 0.257 3 N C -0.486 175.052 175.510 0.046 0.000 1.232 3 N CA -0.018 53.061 53.050 0.048 0.000 0.920 3 N CB 0.594 39.102 38.487 0.035 0.000 1.105 3 N HN 0.720 nan 8.380 nan 0.000 0.444 4 Q N 0.402 120.232 119.800 0.049 0.000 2.433 4 Q HA 0.247 5.286 4.340 1.165 0.000 0.279 4 Q C -0.925 175.146 176.000 0.117 0.000 1.105 4 Q CA -0.458 55.381 55.803 0.061 0.000 0.815 4 Q CB 2.224 30.979 28.738 0.028 0.000 1.403 4 Q HN 0.618 nan 8.270 nan 0.000 0.435 5 H N 2.015 121.079 119.070 -0.011 0.000 2.685 5 H HA 0.529 5.800 4.556 1.191 0.000 0.307 5 H C -1.220 174.103 175.328 -0.010 0.000 1.017 5 H CA -0.357 55.687 56.048 -0.007 0.000 1.237 5 H CB 0.334 30.089 29.762 -0.012 0.000 1.409 5 H HN 0.346 nan 8.280 nan 0.000 0.488 6 L N 6.138 127.324 121.223 -0.062 0.000 2.404 6 L HA 0.368 5.407 4.340 1.165 0.000 0.272 6 L C -0.866 175.971 176.870 -0.055 0.000 0.980 6 L CA -0.640 54.158 54.840 -0.071 0.000 0.836 6 L CB 1.678 43.740 42.059 0.007 0.000 1.238 6 L HN 0.611 nan 8.230 nan 0.000 0.408 7 C N 1.808 121.075 119.300 -0.055 0.000 2.614 7 C HA 0.897 6.056 4.460 1.165 0.000 0.320 7 C C 1.224 176.253 174.990 0.066 0.000 1.200 7 C CA 0.162 59.180 59.018 0.001 0.000 1.700 7 C CB 1.132 28.841 27.740 -0.051 0.000 2.275 7 C HN 1.098 nan 8.230 nan 0.000 0.492 8 G N 2.420 111.253 108.800 0.054 0.000 2.596 8 G HA2 -0.329 4.330 3.960 1.165 0.000 0.295 8 G HA3 -0.329 4.330 3.960 1.165 0.000 0.295 8 G C 1.245 176.102 174.900 -0.071 0.000 1.240 8 G CA 1.117 46.226 45.100 0.015 0.000 0.985 8 G HN 1.596 nan 8.290 nan 0.000 0.555 9 S N -0.682 114.909 115.700 -0.181 0.000 2.442 9 S HA -0.135 5.034 4.470 1.165 0.000 0.236 9 S C 1.765 176.190 174.600 -0.291 0.000 1.007 9 S CA 1.976 60.012 58.200 -0.274 0.000 0.965 9 S CB -0.499 62.511 63.200 -0.317 0.000 0.773 9 S HN 0.726 nan 8.310 nan 0.000 0.504 10 H N 0.930 119.952 119.070 -0.079 0.000 2.423 10 H HA 0.091 4.624 4.556 -0.037 0.000 0.297 10 H C 2.248 177.528 175.328 -0.081 0.000 1.075 10 H CA 1.234 57.236 56.048 -0.075 0.000 1.342 10 H CB -0.386 29.333 29.762 -0.072 0.000 1.395 10 H HN 0.315 nan 8.280 nan 0.000 0.530 11 L N 1.072 122.307 121.223 0.020 0.000 2.056 11 L HA -0.113 4.926 4.340 1.165 0.000 0.207 11 L C 2.245 179.051 176.870 -0.106 0.000 1.078 11 L CA 1.114 55.948 54.840 -0.011 0.000 0.749 11 L CB -0.685 41.409 42.059 0.058 0.000 0.901 11 L HN 0.036 nan 8.230 nan 0.000 0.433 12 V N 0.166 119.968 119.914 -0.187 0.000 2.427 12 V HA -0.250 4.569 4.120 1.165 0.000 0.248 12 V C 2.533 178.532 176.094 -0.159 0.000 1.051 12 V CA 1.716 63.864 62.300 -0.253 0.000 1.048 12 V CB -0.371 31.257 31.823 -0.326 0.000 0.666 12 V HN 0.449 nan 8.190 nan 0.000 0.456 13 E N 0.153 120.292 120.200 -0.101 0.000 2.110 13 E HA -0.189 4.860 4.350 1.165 0.000 0.193 13 E C 2.235 178.831 176.600 -0.007 0.000 0.988 13 E CA 1.354 57.739 56.400 -0.025 0.000 0.804 13 E CB -0.298 29.392 29.700 -0.017 0.000 0.745 13 E HN 0.582 nan 8.360 nan 0.000 0.458 14 A N 0.424 123.207 122.820 -0.062 0.000 1.902 14 A HA -0.155 4.864 4.320 1.165 0.000 0.217 14 A C 2.163 179.643 177.584 -0.173 0.000 1.181 14 A CA 1.090 53.074 52.037 -0.089 0.000 0.623 14 A CB -0.666 18.288 19.000 -0.077 0.000 0.818 14 A HN 0.289 nan 8.150 nan 0.000 0.443 15 L N -2.035 119.003 121.223 -0.308 0.000 2.046 15 L HA -0.216 4.822 4.340 1.165 0.000 0.208 15 L C 2.590 179.141 176.870 -0.532 0.000 1.077 15 L CA 1.861 56.349 54.840 -0.586 0.000 0.747 15 L CB -0.581 40.775 42.059 -1.172 0.000 0.896 15 L HN 0.629 nan 8.230 nan 0.000 0.432 16 Y N 0.487 120.535 120.300 -0.420 0.000 2.181 16 Y HA -0.256 4.993 4.550 1.165 0.000 0.288 16 Y C 2.293 178.172 175.900 -0.036 0.000 1.146 16 Y CA 1.549 59.627 58.100 -0.037 0.000 1.164 16 Y CB -0.155 38.343 38.460 0.063 0.000 0.982 16 Y HN 0.010 nan 8.280 nan 0.000 0.515 17 L N -1.296 119.870 121.223 -0.094 0.000 2.056 17 L HA -0.196 4.843 4.340 1.165 0.000 0.207 17 L C 2.314 179.066 176.870 -0.196 0.000 1.078 17 L CA 1.061 55.809 54.840 -0.154 0.000 0.749 17 L CB -0.641 41.383 42.059 -0.057 0.000 0.901 17 L HN 0.116 nan 8.230 nan 0.000 0.433 18 V N -1.400 118.403 119.914 -0.185 0.000 2.453 18 V HA -0.236 4.583 4.120 1.165 0.000 0.247 18 V C 2.234 178.252 176.094 -0.126 0.000 1.048 18 V CA 1.521 63.720 62.300 -0.168 0.000 1.049 18 V CB 0.039 31.761 31.823 -0.168 0.000 0.672 18 V HN 0.547 nan 8.190 nan 0.000 0.457 19 C N -1.097 118.133 119.300 -0.117 0.000 2.525 19 C HA 0.489 5.648 4.460 1.165 0.000 0.291 19 C C 2.133 177.089 174.990 -0.057 0.000 1.351 19 C CA -0.017 58.986 59.018 -0.025 0.000 1.771 19 C CB -0.647 27.166 27.740 0.122 0.000 2.177 19 C HN 0.737 nan 8.230 nan 0.000 0.510 20 G N 2.316 111.000 108.800 -0.194 0.000 2.685 20 G HA2 -0.431 4.228 3.960 1.165 0.000 0.329 20 G HA3 -0.431 4.228 3.960 1.165 0.000 0.329 20 G C 1.005 175.840 174.900 -0.108 0.000 1.271 20 G CA 1.060 45.983 45.100 -0.295 0.000 1.003 20 G HN 0.644 nan 8.290 nan 0.000 0.549 21 E N 0.916 121.075 120.200 -0.068 0.000 2.265 21 E HA -0.085 4.963 4.350 1.165 0.000 0.196 21 E C 2.397 179.001 176.600 0.006 0.000 0.996 21 E CA 1.252 57.642 56.400 -0.017 0.000 0.832 21 E CB -0.171 29.521 29.700 -0.013 0.000 0.756 21 E HN 0.629 nan 8.360 nan 0.000 0.491 22 R N 0.939 121.448 120.500 0.015 0.000 2.152 22 R HA 0.029 5.068 4.340 1.165 0.000 0.232 22 R C 1.152 177.489 176.300 0.061 0.000 1.117 22 R CA 0.803 56.927 56.100 0.041 0.000 0.981 22 R CB -0.424 29.906 30.300 0.050 0.000 0.870 22 R HN 0.352 nan 8.270 nan 0.000 0.451 23 G N -0.020 108.826 108.800 0.078 0.000 2.828 23 G HA2 -0.209 4.450 3.960 1.165 0.000 0.463 23 G HA3 -0.209 4.450 3.960 1.165 0.000 0.463 23 G C -0.370 174.646 174.900 0.194 0.000 1.394 23 G CA -0.164 44.965 45.100 0.049 0.000 0.862 23 G HN 0.352 nan 8.290 nan 0.000 0.540 24 F N -3.466 116.507 119.950 0.038 0.000 2.773 24 F HA 0.801 6.027 4.527 1.165 0.000 0.314 24 F C -1.156 174.692 175.800 0.081 0.000 1.160 24 F CA -2.094 55.969 58.000 0.105 0.000 0.920 24 F CB 0.891 39.949 39.000 0.097 0.000 1.323 24 F HN 0.562 nan 8.300 nan 0.000 0.457 25 F N 1.651 121.784 119.950 0.306 0.000 2.443 25 F HA 0.479 5.705 4.527 1.165 0.000 0.335 25 F C -1.021 175.034 175.800 0.425 0.000 1.104 25 F CA -0.860 57.275 58.000 0.224 0.000 1.013 25 F CB 1.671 40.742 39.000 0.118 0.000 1.136 25 F HN 0.577 nan 8.300 nan 0.000 0.470 26 Y N 2.870 123.378 120.300 0.345 0.000 2.356 26 Y HA 0.409 5.662 4.550 1.171 0.000 0.334 26 Y C -0.270 175.757 175.900 0.212 0.000 0.958 26 Y CA -0.783 57.493 58.100 0.294 0.000 1.196 26 Y CB 1.349 39.979 38.460 0.283 0.000 1.137 26 Y HN 0.479 nan 8.280 nan 0.000 0.485 27 T N 8.487 122.907 114.554 -0.223 0.000 3.209 27 T HA 0.481 5.530 4.350 1.165 0.000 0.366 27 T C -2.627 171.899 174.700 -0.291 0.000 1.293 27 T CA -1.375 60.610 62.100 -0.192 0.000 1.417 27 T CB -0.280 68.595 68.868 0.011 0.000 1.013 27 T HN 0.513 nan 8.240 nan 0.000 0.572 28 P HA 0.425 nan 4.420 nan 0.000 0.274 28 P C -0.154 177.068 177.300 -0.130 0.000 1.260 28 P CA -0.304 62.629 63.100 -0.279 0.000 0.793 28 P CB 0.417 31.963 31.700 -0.257 0.000 1.048 29 K N 0.000 120.355 120.400 -0.074 0.000 0.000 29 K HA 0.000 5.019 4.320 1.165 0.000 0.000 29 K CA 0.000 56.262 56.287 -0.042 0.000 0.000 29 K CB 0.000 32.480 32.500 -0.033 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000