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 1ev6_1_J 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 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.012 58.000 0.020 0.000 1.383 1 F CB 0.000 39.012 39.000 0.019 0.000 1.145 2 V N 2.466 121.810 119.914 -0.951 0.000 3.095 2 V HA 0.191 4.306 4.120 -0.009 0.000 0.388 2 V C 1.275 176.998 176.094 -0.619 0.000 1.286 2 V CA 0.351 62.284 62.300 -0.610 0.000 1.406 2 V CB -0.985 30.576 31.823 -0.437 0.000 1.363 2 V HN 0.755 nan 8.190 nan 0.000 0.532 3 N N 1.293 119.677 118.700 -0.526 0.000 2.104 3 N HA -0.271 4.464 4.740 -0.009 0.000 0.190 3 N C 1.548 177.038 175.510 -0.032 0.000 1.024 3 N CA 1.876 54.841 53.050 -0.140 0.000 0.853 3 N CB -0.217 38.376 38.487 0.175 0.000 1.008 3 N HN 0.686 nan 8.380 nan 0.000 0.424 4 Q N -0.293 119.502 119.800 -0.008 0.000 2.167 4 Q HA -0.162 4.173 4.340 -0.009 0.000 0.202 4 Q C 1.944 177.964 176.000 0.032 0.000 0.970 4 Q CA 1.360 57.181 55.803 0.030 0.000 0.855 4 Q CB -0.280 28.484 28.738 0.043 0.000 0.911 4 Q HN 0.645 nan 8.270 nan 0.000 0.438 5 H N 0.809 119.847 119.070 -0.054 0.000 2.326 5 H HA -0.054 4.494 4.556 -0.012 0.000 0.301 5 H C 1.885 177.191 175.328 -0.036 0.000 1.081 5 H CA 1.391 57.412 56.048 -0.044 0.000 1.334 5 H CB -0.070 29.642 29.762 -0.084 0.000 1.385 5 H HN 0.090 nan 8.280 nan 0.000 0.504 6 L N -0.741 120.479 121.223 -0.006 0.000 2.046 6 L HA -0.218 4.117 4.340 -0.009 0.000 0.208 6 L C 2.953 179.866 176.870 0.072 0.000 1.077 6 L CA 1.175 56.037 54.840 0.036 0.000 0.747 6 L CB -0.762 41.337 42.059 0.066 0.000 0.896 6 L HN 0.501 nan 8.230 nan 0.000 0.432 7 C N 0.645 119.966 119.300 0.036 0.000 2.413 7 C HA -0.134 4.321 4.460 -0.009 0.000 0.277 7 C C 2.931 177.933 174.990 0.020 0.000 1.228 7 C CA 1.119 60.167 59.018 0.050 0.000 1.731 7 C CB -1.260 26.504 27.740 0.039 0.000 2.042 7 C HN 0.653 nan 8.230 nan 0.000 0.468 8 G N -0.734 108.044 108.800 -0.037 0.000 2.442 8 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.219 8 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.219 8 G C 1.923 176.626 174.900 -0.329 0.000 1.141 8 G CA 1.292 46.325 45.100 -0.111 0.000 0.763 8 G HN 0.623 nan 8.290 nan 0.000 0.554 9 S N -0.258 115.243 115.700 -0.331 0.000 2.359 9 S HA -0.184 4.280 4.470 -0.009 0.000 0.224 9 S C 2.158 176.539 174.600 -0.365 0.000 1.035 9 S CA 1.579 59.552 58.200 -0.377 0.000 1.018 9 S CB -0.481 62.506 63.200 -0.355 0.000 0.876 9 S HN 0.605 nan 8.310 nan 0.000 0.448 10 H N 0.446 119.414 119.070 -0.169 0.000 2.428 10 H HA 0.103 4.656 4.556 -0.005 0.000 0.296 10 H C 2.196 177.436 175.328 -0.148 0.000 1.062 10 H CA 1.305 57.277 56.048 -0.126 0.000 1.350 10 H CB -0.222 29.493 29.762 -0.078 0.000 1.403 10 H HN 0.373 nan 8.280 nan 0.000 0.533 11 L N 0.064 121.247 121.223 -0.066 0.000 2.046 11 L HA -0.151 4.183 4.340 -0.009 0.000 0.208 11 L C 2.662 179.381 176.870 -0.252 0.000 1.077 11 L CA 0.614 55.390 54.840 -0.106 0.000 0.747 11 L CB -0.351 41.697 42.059 -0.017 0.000 0.896 11 L HN 0.044 nan 8.230 nan 0.000 0.432 12 V N -0.434 119.259 119.914 -0.368 0.000 2.343 12 V HA -0.244 3.870 4.120 -0.009 0.000 0.247 12 V C 2.543 178.429 176.094 -0.346 0.000 1.051 12 V CA 1.603 63.638 62.300 -0.442 0.000 1.036 12 V CB -0.382 31.190 31.823 -0.418 0.000 0.654 12 V HN 0.424 nan 8.190 nan 0.000 0.451 13 E N 0.018 120.080 120.200 -0.230 0.000 2.106 13 E HA -0.105 4.240 4.350 -0.009 0.000 0.192 13 E C 2.310 178.867 176.600 -0.072 0.000 0.984 13 E CA 1.357 57.684 56.400 -0.120 0.000 0.806 13 E CB -0.422 29.201 29.700 -0.129 0.000 0.750 13 E HN 0.578 nan 8.360 nan 0.000 0.458 14 A N 1.040 123.786 122.820 -0.124 0.000 1.930 14 A HA -0.087 4.228 4.320 -0.009 0.000 0.217 14 A C 2.356 179.829 177.584 -0.186 0.000 1.175 14 A CA 0.797 52.770 52.037 -0.106 0.000 0.627 14 A CB -0.591 18.357 19.000 -0.086 0.000 0.815 14 A HN 0.169 nan 8.150 nan 0.000 0.443 15 L N -1.976 119.023 121.223 -0.374 0.000 2.046 15 L HA -0.201 4.134 4.340 -0.009 0.000 0.208 15 L C 2.594 179.204 176.870 -0.433 0.000 1.077 15 L CA 1.795 56.291 54.840 -0.573 0.000 0.747 15 L CB -0.695 40.638 42.059 -1.211 0.000 0.896 15 L HN 0.599 nan 8.230 nan 0.000 0.432 16 Y N 0.866 120.881 120.300 -0.475 0.000 2.165 16 Y HA -0.268 4.282 4.550 -0.001 0.000 0.286 16 Y C 2.313 178.223 175.900 0.017 0.000 1.155 16 Y CA 1.579 59.693 58.100 0.023 0.000 1.164 16 Y CB -0.202 38.312 38.460 0.089 0.000 0.978 16 Y HN 0.008 nan 8.280 nan 0.000 0.513 17 L N -1.498 119.683 121.223 -0.070 0.000 2.044 17 L HA -0.182 4.153 4.340 -0.009 0.000 0.205 17 L C 2.362 179.160 176.870 -0.121 0.000 1.075 17 L CA 1.108 55.875 54.840 -0.122 0.000 0.747 17 L CB -0.801 41.240 42.059 -0.029 0.000 0.903 17 L HN 0.079 nan 8.230 nan 0.000 0.435 18 V N -0.884 118.972 119.914 -0.097 0.000 2.427 18 V HA -0.272 3.843 4.120 -0.009 0.000 0.248 18 V C 2.342 178.403 176.094 -0.056 0.000 1.051 18 V CA 1.638 63.894 62.300 -0.074 0.000 1.048 18 V CB -0.318 31.459 31.823 -0.077 0.000 0.666 18 V HN 0.565 nan 8.190 nan 0.000 0.456 19 C N -0.317 118.958 119.300 -0.042 0.000 2.539 19 C HA 0.430 4.885 4.460 -0.009 0.000 0.268 19 C C 1.957 176.945 174.990 -0.004 0.000 1.395 19 C CA -0.120 58.909 59.018 0.019 0.000 1.757 19 C CB -1.431 26.390 27.740 0.135 0.000 1.851 19 C HN 0.796 nan 8.230 nan 0.000 0.545 20 G N 1.385 110.135 108.800 -0.084 0.000 2.614 20 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.303 20 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.303 20 G C 0.755 175.613 174.900 -0.070 0.000 1.270 20 G CA 0.754 45.785 45.100 -0.115 0.000 0.988 20 G HN 0.357 nan 8.290 nan 0.000 0.551 21 E N 0.866 121.042 120.200 -0.040 0.000 2.409 21 E HA -0.033 4.312 4.350 -0.009 0.000 0.198 21 E C 2.747 179.353 176.600 0.010 0.000 1.024 21 E CA 0.888 57.280 56.400 -0.014 0.000 0.861 21 E CB -0.133 29.561 29.700 -0.009 0.000 0.788 21 E HN 0.563 nan 8.360 nan 0.000 0.521 22 R N -0.070 120.444 120.500 0.023 0.000 2.115 22 R HA 0.056 4.390 4.340 -0.009 0.000 0.226 22 R C 1.315 177.655 176.300 0.066 0.000 1.100 22 R CA 0.749 56.877 56.100 0.046 0.000 0.980 22 R CB -0.216 30.119 30.300 0.059 0.000 0.875 22 R HN 0.183 nan 8.270 nan 0.000 0.445 23 G N 0.044 108.894 108.800 0.084 0.000 2.741 23 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.222 23 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.222 23 G C -0.304 174.714 174.900 0.197 0.000 1.364 23 G CA -0.116 45.033 45.100 0.082 0.000 0.866 23 G HN 0.340 nan 8.290 nan 0.000 0.555 24 F N -2.810 117.198 119.950 0.097 0.000 2.831 24 F HA 0.847 5.366 4.527 -0.012 0.000 0.318 24 F C -0.697 175.207 175.800 0.174 0.000 1.174 24 F CA -1.767 56.278 58.000 0.074 0.000 0.918 24 F CB 0.917 39.888 39.000 -0.048 0.000 1.364 24 F HN 1.193 nan 8.300 nan 0.000 0.475 25 F N 0.438 120.599 119.950 0.352 0.000 2.529 25 F HA 0.728 5.250 4.527 -0.009 0.000 0.320 25 F C -1.952 174.087 175.800 0.399 0.000 1.118 25 F CA -1.620 56.514 58.000 0.224 0.000 0.915 25 F CB 1.381 40.442 39.000 0.101 0.000 1.161 25 F HN 0.678 nan 8.300 nan 0.000 0.445 26 Y N 2.109 122.607 120.300 0.329 0.000 2.326 26 Y HA 0.653 5.199 4.550 -0.006 0.000 0.331 26 Y C -1.139 174.875 175.900 0.190 0.000 0.962 26 Y CA -0.707 57.527 58.100 0.223 0.000 1.167 26 Y CB 1.985 40.590 38.460 0.241 0.000 1.148 26 Y HN 0.813 nan 8.280 nan 0.000 0.463 27 T N 8.346 122.623 114.554 -0.463 0.000 2.864 27 T HA 0.229 4.573 4.350 -0.009 0.000 0.299 27 T C -1.883 172.515 174.700 -0.504 0.000 1.011 27 T CA -1.113 60.812 62.100 -0.291 0.000 0.975 27 T CB 1.398 70.236 68.868 -0.050 0.000 0.962 27 T HN 0.522 nan 8.240 nan 0.000 0.448 28 P HA 0.038 nan 4.420 nan 0.000 0.236 28 P C 0.861 178.103 177.300 -0.097 0.000 1.172 28 P CA 0.593 63.573 63.100 -0.201 0.000 0.759 28 P CB -0.352 31.372 31.700 0.040 0.000 0.843 29 K N 0.000 120.346 120.400 -0.090 0.000 0.000 29 K HA 0.000 4.315 4.320 -0.009 0.000 0.000 29 K CA 0.000 56.261 56.287 -0.043 0.000 0.000 29 K CB 0.000 32.475 32.500 -0.042 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000