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 2om1_1_L 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 0.000 175.847 175.800 0.078 0.000 0.967 1 F CA 0.000 58.028 58.000 0.046 0.000 1.383 1 F CB 0.000 39.022 39.000 0.037 0.000 1.145 2 V N 0.848 120.943 119.914 0.302 0.000 2.332 2 V HA -0.278 3.842 4.120 0.000 0.000 0.248 2 V C 1.893 178.116 176.094 0.215 0.000 1.055 2 V CA 2.498 64.933 62.300 0.224 0.000 1.038 2 V CB -0.601 31.317 31.823 0.159 0.000 0.651 2 V HN 0.698 nan 8.190 nan 0.000 0.450 3 N N 0.088 118.898 118.700 0.184 0.000 2.094 3 N HA -0.220 4.520 4.740 0.000 0.000 0.191 3 N C 1.908 177.504 175.510 0.142 0.000 1.023 3 N CA 1.533 54.664 53.050 0.135 0.000 0.857 3 N CB -0.359 38.190 38.487 0.102 0.000 1.013 3 N HN 0.538 nan 8.380 nan 0.000 0.426 4 Q N -0.843 119.065 119.800 0.180 0.000 2.123 4 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 4 Q C 1.825 177.928 176.000 0.172 0.000 0.966 4 Q CA 0.989 56.887 55.803 0.159 0.000 0.845 4 Q CB -0.369 28.461 28.738 0.153 0.000 0.907 4 Q HN 0.546 nan 8.270 nan 0.000 0.439 5 H N 0.173 119.305 119.070 0.104 0.000 2.321 5 H HA -0.029 4.527 4.556 0.000 0.000 0.300 5 H C 1.503 176.884 175.328 0.088 0.000 1.087 5 H CA 1.572 57.674 56.048 0.090 0.000 1.319 5 H CB -0.099 29.708 29.762 0.075 0.000 1.379 5 H HN 0.168 nan 8.280 nan 0.000 0.501 6 L N -0.987 120.260 121.223 0.040 0.000 2.056 6 L HA -0.185 4.155 4.340 0.000 0.000 0.207 6 L C 2.981 179.914 176.870 0.105 0.000 1.078 6 L CA 1.133 55.988 54.840 0.025 0.000 0.749 6 L CB -0.797 41.321 42.059 0.098 0.000 0.901 6 L HN 0.461 nan 8.230 nan 0.000 0.433 7 C N 0.838 120.193 119.300 0.093 0.000 2.413 7 C HA -0.131 4.329 4.460 0.000 0.000 0.276 7 C C 2.921 177.967 174.990 0.092 0.000 1.248 7 C CA 1.063 60.137 59.018 0.093 0.000 1.742 7 C CB -1.283 26.497 27.740 0.067 0.000 2.017 7 C HN 0.646 nan 8.230 nan 0.000 0.481 8 G N -0.653 108.179 108.800 0.055 0.000 2.442 8 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 8 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 8 G C 1.921 176.721 174.900 -0.167 0.000 1.141 8 G CA 1.268 46.381 45.100 0.021 0.000 0.763 8 G HN 0.623 nan 8.290 nan 0.000 0.554 9 S N -0.190 115.396 115.700 -0.190 0.000 2.359 9 S HA -0.179 4.291 4.470 0.000 0.000 0.224 9 S C 2.160 176.608 174.600 -0.253 0.000 1.035 9 S CA 1.575 59.615 58.200 -0.266 0.000 1.018 9 S CB -0.501 62.520 63.200 -0.299 0.000 0.876 9 S HN 0.614 nan 8.310 nan 0.000 0.448 10 H N 0.512 119.509 119.070 -0.121 0.000 2.428 10 H HA 0.070 4.626 4.556 0.000 0.000 0.296 10 H C 2.226 177.496 175.328 -0.097 0.000 1.062 10 H CA 1.368 57.363 56.048 -0.088 0.000 1.350 10 H CB -0.263 29.465 29.762 -0.056 0.000 1.403 10 H HN 0.368 nan 8.280 nan 0.000 0.533 11 L N 0.883 122.115 121.223 0.015 0.000 2.046 11 L HA -0.166 4.174 4.340 0.000 0.000 0.208 11 L C 2.847 179.619 176.870 -0.164 0.000 1.077 11 L CA 1.158 55.977 54.840 -0.034 0.000 0.747 11 L CB -0.385 41.705 42.059 0.051 0.000 0.896 11 L HN 0.168 nan 8.230 nan 0.000 0.432 12 V N -3.776 115.976 119.914 -0.271 0.000 2.427 12 V HA -0.146 3.975 4.120 0.000 0.000 0.248 12 V C 2.327 178.297 176.094 -0.207 0.000 1.051 12 V CA 1.282 63.381 62.300 -0.335 0.000 1.048 12 V CB -0.557 31.082 31.823 -0.306 0.000 0.666 12 V HN 0.329 nan 8.190 nan 0.000 0.456 13 E N 1.386 121.506 120.200 -0.134 0.000 2.072 13 E HA -0.074 4.276 4.350 0.000 0.000 0.191 13 E C 2.408 179.006 176.600 -0.003 0.000 0.985 13 E CA 1.794 58.168 56.400 -0.045 0.000 0.801 13 E CB -0.670 28.985 29.700 -0.075 0.000 0.750 13 E HN 0.705 nan 8.360 nan 0.000 0.452 14 A N 0.944 123.734 122.820 -0.049 0.000 1.930 14 A HA -0.103 4.217 4.320 0.000 0.000 0.217 14 A C 2.395 179.916 177.584 -0.105 0.000 1.175 14 A CA 0.894 52.905 52.037 -0.043 0.000 0.627 14 A CB -0.625 18.357 19.000 -0.030 0.000 0.815 14 A HN 0.179 nan 8.150 nan 0.000 0.443 15 L N -2.119 118.951 121.223 -0.254 0.000 2.046 15 L HA -0.209 4.131 4.340 0.000 0.000 0.208 15 L C 2.578 179.261 176.870 -0.311 0.000 1.077 15 L CA 1.849 56.408 54.840 -0.468 0.000 0.747 15 L CB -0.666 40.706 42.059 -1.145 0.000 0.896 15 L HN 0.583 nan 8.230 nan 0.000 0.432 16 Y N 0.463 120.598 120.300 -0.273 0.000 2.165 16 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 16 Y C 2.356 178.286 175.900 0.051 0.000 1.155 16 Y CA 1.807 59.968 58.100 0.102 0.000 1.164 16 Y CB -0.174 38.361 38.460 0.125 0.000 0.978 16 Y HN 0.058 nan 8.280 nan 0.000 0.513 17 L N -0.773 120.448 121.223 -0.002 0.000 2.005 17 L HA -0.100 4.240 4.340 0.000 0.000 0.207 17 L C 2.437 179.251 176.870 -0.093 0.000 1.072 17 L CA 1.850 56.653 54.840 -0.062 0.000 0.744 17 L CB -1.087 40.979 42.059 0.012 0.000 0.895 17 L HN 0.203 nan 8.230 nan 0.000 0.433 18 V N -1.385 118.490 119.914 -0.065 0.000 2.719 18 V HA -0.206 3.914 4.120 0.000 0.000 0.252 18 V C 2.211 178.282 176.094 -0.038 0.000 1.065 18 V CA 1.627 63.899 62.300 -0.047 0.000 1.086 18 V CB 0.037 31.840 31.823 -0.034 0.000 0.700 18 V HN 0.706 nan 8.190 nan 0.000 0.467 19 C N 0.411 119.695 119.300 -0.028 0.000 2.495 19 C HA 0.419 4.879 4.460 0.000 0.000 0.275 19 C C 1.970 176.953 174.990 -0.011 0.000 1.392 19 C CA 0.057 59.094 59.018 0.031 0.000 1.766 19 C CB -1.456 26.382 27.740 0.164 0.000 1.933 19 C HN 0.826 nan 8.230 nan 0.000 0.519 20 G N 1.276 110.015 108.800 -0.102 0.000 2.652 20 G HA2 -0.377 3.583 3.960 0.000 0.000 0.318 20 G HA3 -0.377 3.583 3.960 0.000 0.000 0.318 20 G C 0.682 175.522 174.900 -0.099 0.000 1.295 20 G CA 0.881 45.895 45.100 -0.145 0.000 0.999 20 G HN 0.490 nan 8.290 nan 0.000 0.548 21 E N 0.421 120.584 120.200 -0.061 0.000 2.265 21 E HA -0.085 4.265 4.350 0.000 0.000 0.196 21 E C 2.762 179.353 176.600 -0.015 0.000 0.996 21 E CA 0.983 57.362 56.400 -0.035 0.000 0.832 21 E CB -0.076 29.610 29.700 -0.024 0.000 0.756 21 E HN 0.479 nan 8.360 nan 0.000 0.491 22 R N 0.032 120.533 120.500 0.002 0.000 2.115 22 R HA -0.007 4.334 4.340 0.000 0.000 0.230 22 R C 1.251 177.569 176.300 0.029 0.000 1.111 22 R CA 0.548 56.662 56.100 0.024 0.000 0.976 22 R CB -0.248 30.080 30.300 0.047 0.000 0.870 22 R HN 0.192 nan 8.270 nan 0.000 0.445 23 G N 0.475 109.303 108.800 0.048 0.000 2.697 23 G HA2 -0.273 3.687 3.960 0.000 0.000 0.240 23 G HA3 -0.273 3.687 3.960 0.000 0.000 0.240 23 G C -0.280 174.724 174.900 0.173 0.000 1.346 23 G CA 0.050 45.170 45.100 0.034 0.000 0.887 23 G HN 0.395 nan 8.290 nan 0.000 0.569 24 F N -3.968 115.996 119.950 0.023 0.000 2.741 24 F HA 0.753 5.280 4.527 0.000 0.000 0.311 24 F C -1.235 174.600 175.800 0.058 0.000 1.149 24 F CA -1.990 56.063 58.000 0.087 0.000 0.930 24 F CB 0.838 39.907 39.000 0.116 0.000 1.312 24 F HN 0.562 nan 8.300 nan 0.000 0.450 25 F N 2.199 122.320 119.950 0.284 0.000 2.427 25 F HA 0.482 5.009 4.527 0.000 0.000 0.346 25 F C -0.948 175.098 175.800 0.410 0.000 1.120 25 F CA -0.777 57.347 58.000 0.208 0.000 1.033 25 F CB 1.464 40.531 39.000 0.112 0.000 1.126 25 F HN 0.582 nan 8.300 nan 0.000 0.462 26 Y N 3.370 123.942 120.300 0.452 0.000 2.328 26 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 26 Y C -0.304 175.749 175.900 0.255 0.000 0.966 26 Y CA -0.835 57.482 58.100 0.362 0.000 1.136 26 Y CB 1.249 39.933 38.460 0.374 0.000 1.170 26 Y HN 0.571 nan 8.280 nan 0.000 0.470 27 T N 5.828 120.141 114.554 -0.402 0.000 2.930 27 T HA 0.316 4.666 4.350 0.000 0.000 0.313 27 T C -2.045 172.348 174.700 -0.512 0.000 1.019 27 T CA -1.874 60.042 62.100 -0.307 0.000 1.004 27 T CB 1.465 70.273 68.868 -0.099 0.000 0.987 27 T HN 0.496 nan 8.240 nan 0.000 0.456 28 P HA -0.084 nan 4.420 nan 0.000 0.216 28 P C 0.234 177.453 177.300 -0.135 0.000 1.150 28 P CA 1.359 64.298 63.100 -0.267 0.000 0.843 28 P CB 0.069 31.762 31.700 -0.012 0.000 0.787 29 K N 0.000 120.339 120.400 -0.102 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.228 56.287 -0.098 0.000 0.000 29 K CB 0.000 32.453 32.500 -0.078 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000