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 3inc_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 0.000 175.801 175.800 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 38.999 39.000 -0.001 0.000 1.145 2 V N -0.143 119.900 119.914 0.216 0.000 2.837 2 V HA 0.656 4.754 4.120 -0.036 0.000 0.310 2 V C 0.033 176.184 176.094 0.095 0.000 1.059 2 V CA -0.805 61.563 62.300 0.113 0.000 1.004 2 V CB 1.433 33.303 31.823 0.078 0.000 1.045 2 V HN 0.681 nan 8.190 nan 0.000 0.465 3 N N 1.595 120.334 118.700 0.065 0.000 2.399 3 N HA 0.338 5.056 4.740 -0.036 0.000 0.250 3 N C -0.526 175.013 175.510 0.050 0.000 1.272 3 N CA -0.074 53.007 53.050 0.052 0.000 0.928 3 N CB 0.788 39.298 38.487 0.040 0.000 1.158 3 N HN 0.772 nan 8.380 nan 0.000 0.463 4 Q N 0.029 119.861 119.800 0.053 0.000 2.347 4 Q HA 0.272 4.591 4.340 -0.036 0.000 0.271 4 Q C -1.219 174.852 176.000 0.119 0.000 1.064 4 Q CA -0.371 55.468 55.803 0.061 0.000 0.800 4 Q CB 1.183 29.939 28.738 0.030 0.000 1.304 4 Q HN 0.547 nan 8.270 nan 0.000 0.438 5 H N 4.133 123.198 119.070 -0.009 0.000 2.595 5 H HA 0.576 5.115 4.556 -0.028 0.000 0.313 5 H C -1.253 174.070 175.328 -0.009 0.000 1.023 5 H CA -0.514 55.531 56.048 -0.006 0.000 1.218 5 H CB 0.509 30.264 29.762 -0.011 0.000 1.403 5 H HN 0.480 nan 8.280 nan 0.000 0.477 6 L N 6.187 127.381 121.223 -0.049 0.000 2.441 6 L HA 0.352 4.671 4.340 -0.036 0.000 0.270 6 L C -0.972 175.878 176.870 -0.033 0.000 0.973 6 L CA -0.631 54.169 54.840 -0.067 0.000 0.842 6 L CB 1.722 43.790 42.059 0.014 0.000 1.239 6 L HN 0.626 nan 8.230 nan 0.000 0.406 7 C N 2.088 121.367 119.300 -0.034 0.000 2.561 7 C HA 0.909 5.347 4.460 -0.036 0.000 0.319 7 C C 1.114 176.153 174.990 0.081 0.000 1.198 7 C CA 0.094 59.127 59.018 0.026 0.000 1.665 7 C CB 1.014 28.742 27.740 -0.021 0.000 2.258 7 C HN 1.105 nan 8.230 nan 0.000 0.493 8 G N 2.622 111.459 108.800 0.062 0.000 2.566 8 G HA2 -0.300 3.639 3.960 -0.036 0.000 0.280 8 G HA3 -0.300 3.639 3.960 -0.036 0.000 0.280 8 G C 1.228 176.079 174.900 -0.082 0.000 1.225 8 G CA 0.945 46.048 45.100 0.005 0.000 0.966 8 G HN 1.633 nan 8.290 nan 0.000 0.560 9 S N -0.716 114.867 115.700 -0.196 0.000 2.423 9 S HA -0.259 4.190 4.470 -0.036 0.000 0.238 9 S C 1.768 176.215 174.600 -0.255 0.000 1.028 9 S CA 2.361 60.398 58.200 -0.272 0.000 1.000 9 S CB -0.648 62.367 63.200 -0.308 0.000 0.797 9 S HN 0.769 nan 8.310 nan 0.000 0.487 10 H N 0.780 119.804 119.070 -0.077 0.000 2.387 10 H HA 0.059 4.588 4.556 -0.046 0.000 0.299 10 H C 2.193 177.478 175.328 -0.073 0.000 1.090 10 H CA 1.434 57.439 56.048 -0.072 0.000 1.332 10 H CB -0.572 29.146 29.762 -0.073 0.000 1.386 10 H HN 0.375 nan 8.280 nan 0.000 0.516 11 L N 0.793 122.046 121.223 0.049 0.000 2.046 11 L HA -0.107 4.211 4.340 -0.036 0.000 0.208 11 L C 2.350 179.177 176.870 -0.072 0.000 1.077 11 L CA 1.078 55.929 54.840 0.019 0.000 0.747 11 L CB -0.683 41.437 42.059 0.101 0.000 0.896 11 L HN -0.042 nan 8.230 nan 0.000 0.432 12 V N -0.409 119.416 119.914 -0.150 0.000 2.427 12 V HA -0.187 3.912 4.120 -0.036 0.000 0.248 12 V C 2.607 178.605 176.094 -0.160 0.000 1.051 12 V CA 1.431 63.600 62.300 -0.218 0.000 1.048 12 V CB -0.607 31.048 31.823 -0.280 0.000 0.666 12 V HN 0.428 nan 8.190 nan 0.000 0.456 13 E N 0.632 120.776 120.200 -0.092 0.000 2.049 13 E HA -0.262 4.066 4.350 -0.036 0.000 0.198 13 E C 2.394 178.979 176.600 -0.024 0.000 1.007 13 E CA 1.755 58.140 56.400 -0.025 0.000 0.809 13 E CB -0.491 29.208 29.700 -0.002 0.000 0.749 13 E HN 0.572 nan 8.360 nan 0.000 0.450 14 A N 1.146 123.926 122.820 -0.067 0.000 1.902 14 A HA -0.146 4.153 4.320 -0.036 0.000 0.217 14 A C 2.421 179.892 177.584 -0.189 0.000 1.181 14 A CA 1.106 53.086 52.037 -0.096 0.000 0.623 14 A CB -0.728 18.228 19.000 -0.073 0.000 0.818 14 A HN 0.170 nan 8.150 nan 0.000 0.443 15 L N -2.147 118.882 121.223 -0.323 0.000 2.012 15 L HA -0.224 4.095 4.340 -0.036 0.000 0.210 15 L C 2.592 179.077 176.870 -0.642 0.000 1.073 15 L CA 1.974 56.446 54.840 -0.613 0.000 0.748 15 L CB -0.639 40.727 42.059 -1.155 0.000 0.891 15 L HN 0.608 nan 8.230 nan 0.000 0.431 16 Y N 0.547 120.495 120.300 -0.588 0.000 2.128 16 Y HA -0.283 4.256 4.550 -0.018 0.000 0.284 16 Y C 2.327 178.180 175.900 -0.079 0.000 1.154 16 Y CA 1.641 59.651 58.100 -0.150 0.000 1.149 16 Y CB -0.224 38.234 38.460 -0.004 0.000 0.976 16 Y HN 0.007 nan 8.280 nan 0.000 0.505 17 L N -1.352 119.784 121.223 -0.145 0.000 2.017 17 L HA -0.225 4.094 4.340 -0.036 0.000 0.208 17 L C 2.377 179.116 176.870 -0.219 0.000 1.073 17 L CA 1.197 55.933 54.840 -0.174 0.000 0.745 17 L CB -0.770 41.247 42.059 -0.070 0.000 0.894 17 L HN 0.101 nan 8.230 nan 0.000 0.432 18 V N -1.167 118.620 119.914 -0.211 0.000 2.358 18 V HA -0.289 3.810 4.120 -0.036 0.000 0.246 18 V C 2.302 178.304 176.094 -0.154 0.000 1.047 18 V CA 1.816 64.000 62.300 -0.194 0.000 1.035 18 V CB -0.236 31.478 31.823 -0.183 0.000 0.658 18 V HN 0.571 nan 8.190 nan 0.000 0.452 19 C N -1.146 118.060 119.300 -0.156 0.000 2.527 19 C HA 0.480 4.919 4.460 -0.036 0.000 0.280 19 C C 2.144 177.071 174.990 -0.106 0.000 1.353 19 C CA -0.033 58.945 59.018 -0.066 0.000 1.749 19 C CB -0.672 27.115 27.740 0.078 0.000 2.088 19 C HN 0.773 nan 8.230 nan 0.000 0.508 20 G N 1.305 109.941 108.800 -0.275 0.000 2.665 20 G HA2 -0.423 3.515 3.960 -0.036 0.000 0.326 20 G HA3 -0.423 3.515 3.960 -0.036 0.000 0.326 20 G C 0.649 175.480 174.900 -0.114 0.000 1.231 20 G CA 1.829 46.720 45.100 -0.348 0.000 0.992 20 G HN 0.646 nan 8.290 nan 0.000 0.549 21 E N -2.333 117.853 120.200 -0.024 0.000 2.097 21 E HA 0.076 4.405 4.350 -0.036 0.000 0.231 21 E C 2.062 178.673 176.600 0.017 0.000 1.073 21 E CA 0.544 56.938 56.400 -0.010 0.000 1.554 21 E CB -0.693 28.990 29.700 -0.028 0.000 3.728 21 E HN 0.447 nan 8.360 nan 0.000 1.007 22 R N 1.539 122.051 120.500 0.020 0.000 2.159 22 R HA 0.091 4.410 4.340 -0.036 0.000 0.237 22 R C 1.109 177.453 176.300 0.074 0.000 1.131 22 R CA 1.182 57.309 56.100 0.045 0.000 0.982 22 R CB -0.335 29.996 30.300 0.051 0.000 0.868 22 R HN 0.310 nan 8.270 nan 0.000 0.453 23 G N 0.566 109.423 108.800 0.096 0.000 2.860 23 G HA2 -0.221 3.718 3.960 -0.036 0.000 0.553 23 G HA3 -0.221 3.718 3.960 -0.036 0.000 0.553 23 G C -0.363 174.685 174.900 0.248 0.000 1.439 23 G CA -0.126 45.038 45.100 0.107 0.000 0.879 23 G HN 0.374 nan 8.290 nan 0.000 0.545 24 F N -3.211 116.798 119.950 0.098 0.000 2.713 24 F HA 0.813 5.316 4.527 -0.040 0.000 0.311 24 F C -1.291 174.619 175.800 0.184 0.000 1.141 24 F CA -2.106 55.991 58.000 0.163 0.000 0.939 24 F CB 0.993 40.065 39.000 0.119 0.000 1.325 24 F HN 0.538 nan 8.300 nan 0.000 0.453 25 F N 2.083 122.176 119.950 0.238 0.000 2.444 25 F HA 0.426 4.933 4.527 -0.033 0.000 0.342 25 F C -0.907 175.116 175.800 0.371 0.000 1.121 25 F CA -0.929 57.168 58.000 0.161 0.000 0.997 25 F CB 1.477 40.529 39.000 0.087 0.000 1.130 25 F HN 0.556 nan 8.300 nan 0.000 0.454 26 Y N 2.875 123.332 120.300 0.261 0.000 2.404 26 Y HA 0.431 4.970 4.550 -0.018 0.000 0.344 26 Y C -0.359 175.646 175.900 0.175 0.000 0.970 26 Y CA -0.727 57.530 58.100 0.261 0.000 1.180 26 Y CB 0.813 39.416 38.460 0.239 0.000 1.138 26 Y HN 0.517 nan 8.280 nan 0.000 0.510 27 T N 8.215 122.591 114.554 -0.298 0.000 3.317 27 T HA 0.266 4.595 4.350 -0.036 0.000 0.361 27 T C -2.495 172.023 174.700 -0.304 0.000 1.499 27 T CA -0.969 61.008 62.100 -0.205 0.000 1.529 27 T CB 0.077 68.955 68.868 0.017 0.000 0.997 27 T HN 0.482 nan 8.240 nan 0.000 0.624 28 P HA 0.381 nan 4.420 nan 0.000 0.274 28 P C -0.161 177.062 177.300 -0.128 0.000 1.237 28 P CA -0.671 62.255 63.100 -0.290 0.000 0.793 28 P CB 1.145 32.679 31.700 -0.277 0.000 0.977 29 K N 0.484 120.840 120.400 -0.074 0.000 2.382 29 K HA 0.205 4.503 4.320 -0.036 0.000 0.275 29 K C 0.609 177.194 176.600 -0.024 0.000 1.009 29 K CA -0.042 56.223 56.287 -0.037 0.000 0.970 29 K CB 0.300 32.789 32.500 -0.019 0.000 0.934 29 K HN 0.583 nan 8.250 nan 0.000 0.479 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.329 4.350 -0.036 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658