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 1os3_1_B 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 0.000 175.800 175.800 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 -0.244 119.793 119.914 0.205 0.000 2.863 2 V HA 0.624 4.725 4.120 -0.033 0.000 0.307 2 V C 0.177 176.330 176.094 0.098 0.000 1.061 2 V CA -0.847 61.519 62.300 0.109 0.000 1.024 2 V CB 1.277 33.145 31.823 0.075 0.000 1.049 2 V HN 0.690 nan 8.190 nan 0.000 0.471 3 N N 1.991 120.731 118.700 0.066 0.000 2.371 3 N HA 0.233 4.953 4.740 -0.033 0.000 0.243 3 N C -0.427 175.115 175.510 0.053 0.000 1.287 3 N CA -0.130 52.953 53.050 0.055 0.000 0.911 3 N CB 0.379 38.888 38.487 0.037 0.000 1.142 3 N HN 0.771 nan 8.380 nan 0.000 0.451 4 Q N 0.321 120.153 119.800 0.054 0.000 2.413 4 Q HA 0.252 4.572 4.340 -0.033 0.000 0.276 4 Q C -0.850 175.222 176.000 0.120 0.000 1.099 4 Q CA -0.411 55.431 55.803 0.066 0.000 0.814 4 Q CB 2.211 30.974 28.738 0.040 0.000 1.379 4 Q HN 0.642 nan 8.270 nan 0.000 0.436 5 H N 1.923 120.989 119.070 -0.007 0.000 2.866 5 H HA 0.534 5.076 4.556 -0.025 0.000 0.287 5 H C -1.330 173.993 175.328 -0.008 0.000 1.106 5 H CA -0.328 55.717 56.048 -0.004 0.000 1.396 5 H CB 0.253 30.008 29.762 -0.012 0.000 1.469 5 H HN 0.383 nan 8.280 nan 0.000 0.500 6 L N 5.364 126.623 121.223 0.059 0.000 2.381 6 L HA 0.455 4.775 4.340 -0.033 0.000 0.274 6 L C -0.835 176.045 176.870 0.017 0.000 0.988 6 L CA -0.739 54.095 54.840 -0.009 0.000 0.824 6 L CB 1.912 43.989 42.059 0.029 0.000 1.263 6 L HN 0.570 nan 8.230 nan 0.000 0.410 7 C N 1.762 121.066 119.300 0.006 0.000 2.707 7 C HA 0.884 5.324 4.460 -0.033 0.000 0.313 7 C C 1.156 176.184 174.990 0.063 0.000 1.209 7 C CA 0.061 59.105 59.018 0.043 0.000 1.635 7 C CB 1.070 28.813 27.740 0.006 0.000 2.206 7 C HN 1.115 nan 8.230 nan 0.000 0.485 8 G N 2.595 111.421 108.800 0.044 0.000 2.614 8 G HA2 -0.333 3.608 3.960 -0.033 0.000 0.303 8 G HA3 -0.333 3.608 3.960 -0.033 0.000 0.303 8 G C 1.284 176.108 174.900 -0.127 0.000 1.270 8 G CA 1.167 46.257 45.100 -0.018 0.000 0.988 8 G HN 1.619 nan 8.290 nan 0.000 0.551 9 S N -0.701 114.870 115.700 -0.215 0.000 2.440 9 S HA -0.174 4.276 4.470 -0.033 0.000 0.238 9 S C 1.770 176.195 174.600 -0.291 0.000 1.010 9 S CA 2.099 60.128 58.200 -0.285 0.000 0.972 9 S CB -0.515 62.495 63.200 -0.315 0.000 0.774 9 S HN 0.724 nan 8.310 nan 0.000 0.501 10 H N 0.737 119.750 119.070 -0.095 0.000 2.389 10 H HA 0.094 4.623 4.556 -0.045 0.000 0.299 10 H C 2.156 177.424 175.328 -0.099 0.000 1.081 10 H CA 1.409 57.404 56.048 -0.088 0.000 1.345 10 H CB -0.456 29.256 29.762 -0.083 0.000 1.393 10 H HN 0.390 nan 8.280 nan 0.000 0.520 11 L N 0.659 121.877 121.223 -0.007 0.000 2.056 11 L HA -0.078 4.242 4.340 -0.033 0.000 0.207 11 L C 2.322 179.098 176.870 -0.157 0.000 1.078 11 L CA 1.027 55.839 54.840 -0.047 0.000 0.749 11 L CB -0.704 41.360 42.059 0.008 0.000 0.901 11 L HN -0.071 nan 8.230 nan 0.000 0.433 12 V N -0.229 119.534 119.914 -0.251 0.000 2.407 12 V HA -0.255 3.845 4.120 -0.033 0.000 0.248 12 V C 2.650 178.631 176.094 -0.189 0.000 1.055 12 V CA 1.738 63.860 62.300 -0.296 0.000 1.049 12 V CB -0.556 31.085 31.823 -0.302 0.000 0.662 12 V HN 0.501 nan 8.190 nan 0.000 0.455 13 E N -0.354 119.775 120.200 -0.119 0.000 2.106 13 E HA -0.150 4.180 4.350 -0.033 0.000 0.192 13 E C 2.341 178.919 176.600 -0.035 0.000 0.984 13 E CA 1.084 57.458 56.400 -0.042 0.000 0.806 13 E CB -0.732 28.952 29.700 -0.027 0.000 0.750 13 E HN 0.795 nan 8.360 nan 0.000 0.458 14 A N 0.530 123.299 122.820 -0.085 0.000 1.898 14 A HA -0.038 4.262 4.320 -0.033 0.000 0.216 14 A C 2.313 179.779 177.584 -0.196 0.000 1.181 14 A CA 1.296 53.269 52.037 -0.107 0.000 0.620 14 A CB -0.567 18.382 19.000 -0.086 0.000 0.819 14 A HN 0.387 nan 8.150 nan 0.000 0.442 15 L N -2.112 118.910 121.223 -0.334 0.000 2.083 15 L HA -0.202 4.118 4.340 -0.033 0.000 0.209 15 L C 2.579 179.057 176.870 -0.653 0.000 1.083 15 L CA 1.752 56.218 54.840 -0.623 0.000 0.752 15 L CB -0.556 40.821 42.059 -1.137 0.000 0.899 15 L HN 0.605 nan 8.230 nan 0.000 0.433 16 Y N 0.566 120.545 120.300 -0.533 0.000 2.145 16 Y HA -0.243 4.296 4.550 -0.018 0.000 0.286 16 Y C 2.315 178.170 175.900 -0.076 0.000 1.145 16 Y CA 1.539 59.563 58.100 -0.127 0.000 1.148 16 Y CB -0.167 38.300 38.460 0.011 0.000 0.981 16 Y HN -0.001 nan 8.280 nan 0.000 0.507 17 L N -1.346 119.819 121.223 -0.097 0.000 2.093 17 L HA -0.200 4.120 4.340 -0.033 0.000 0.208 17 L C 2.271 179.023 176.870 -0.196 0.000 1.085 17 L CA 1.027 55.786 54.840 -0.134 0.000 0.755 17 L CB -0.642 41.383 42.059 -0.057 0.000 0.904 17 L HN 0.111 nan 8.230 nan 0.000 0.435 18 V N -1.428 118.366 119.914 -0.201 0.000 2.407 18 V HA -0.227 3.873 4.120 -0.033 0.000 0.245 18 V C 2.297 178.305 176.094 -0.144 0.000 1.041 18 V CA 1.545 63.736 62.300 -0.183 0.000 1.040 18 V CB -0.054 31.664 31.823 -0.175 0.000 0.671 18 V HN 0.537 nan 8.190 nan 0.000 0.455 19 C N -0.698 118.514 119.300 -0.147 0.000 2.504 19 C HA 0.462 4.902 4.460 -0.033 0.000 0.279 19 C C 2.076 177.011 174.990 -0.091 0.000 1.358 19 C CA -0.007 58.980 59.018 -0.052 0.000 1.747 19 C CB -0.909 26.885 27.740 0.090 0.000 2.037 19 C HN 0.764 nan 8.230 nan 0.000 0.503 20 G N 1.351 109.997 108.800 -0.256 0.000 2.634 20 G HA2 -0.428 3.512 3.960 -0.033 0.000 0.309 20 G HA3 -0.428 3.512 3.960 -0.033 0.000 0.309 20 G C 1.108 175.896 174.900 -0.187 0.000 1.265 20 G CA 1.859 46.737 45.100 -0.369 0.000 0.998 20 G HN 0.600 nan 8.290 nan 0.000 0.551 21 E N -0.370 119.767 120.200 -0.105 0.000 2.171 21 E HA -0.091 4.239 4.350 -0.033 0.000 0.197 21 E C 2.944 179.546 176.600 0.004 0.000 0.997 21 E CA 3.549 59.931 56.400 -0.030 0.000 0.810 21 E CB -1.105 28.586 29.700 -0.016 0.000 0.738 21 E HN 1.903 nan 8.360 nan 0.000 0.467 22 R N 0.038 120.545 120.500 0.012 0.000 2.193 22 R HA 0.326 4.646 4.340 -0.033 0.000 0.229 22 R C 2.157 178.504 176.300 0.078 0.000 1.110 22 R CA 1.677 57.803 56.100 0.044 0.000 0.988 22 R CB -1.518 28.810 30.300 0.048 0.000 0.871 22 R HN 1.875 nan 8.270 nan 0.000 0.458 23 G N -1.559 107.300 108.800 0.099 0.000 2.796 23 G HA2 0.176 4.116 3.960 -0.033 0.000 0.226 23 G HA3 0.176 4.116 3.960 -0.033 0.000 0.226 23 G C -0.054 175.004 174.900 0.265 0.000 1.381 23 G CA 0.226 45.387 45.100 0.103 0.000 0.867 23 G HN 1.963 nan 8.290 nan 0.000 0.552 24 F N -3.961 116.048 119.950 0.098 0.000 2.858 24 F HA 0.785 5.289 4.527 -0.038 0.000 0.319 24 F C -1.446 174.470 175.800 0.193 0.000 1.166 24 F CA -2.092 56.009 58.000 0.169 0.000 0.899 24 F CB 0.771 39.845 39.000 0.124 0.000 1.332 24 F HN 0.623 nan 8.300 nan 0.000 0.461 25 F N 1.872 121.993 119.950 0.284 0.000 2.467 25 F HA 0.461 4.969 4.527 -0.031 0.000 0.336 25 F C -1.059 174.974 175.800 0.387 0.000 1.123 25 F CA -0.981 57.134 58.000 0.191 0.000 0.964 25 F CB 1.642 40.705 39.000 0.104 0.000 1.136 25 F HN 0.558 nan 8.300 nan 0.000 0.447 26 Y N 3.479 123.955 120.300 0.294 0.000 2.434 26 Y HA 0.439 4.980 4.550 -0.015 0.000 0.341 26 Y C -0.109 175.901 175.900 0.183 0.000 0.965 26 Y CA -1.232 57.031 58.100 0.271 0.000 1.205 26 Y CB 0.800 39.415 38.460 0.259 0.000 1.121 26 Y HN 0.561 nan 8.280 nan 0.000 0.507 27 T N 5.527 119.972 114.554 -0.182 0.000 3.150 27 T HA 0.350 4.680 4.350 -0.033 0.000 0.383 27 T C -2.776 171.730 174.700 -0.323 0.000 1.313 27 T CA -1.868 60.104 62.100 -0.214 0.000 1.235 27 T CB 0.783 69.649 68.868 -0.003 0.000 1.088 27 T HN 0.567 nan 8.240 nan 0.000 0.556 28 P HA 0.476 nan 4.420 nan 0.000 0.237 28 P C -0.162 177.054 177.300 -0.140 0.000 1.788 28 P CA 0.203 63.113 63.100 -0.317 0.000 1.061 28 P CB -0.471 31.023 31.700 -0.344 0.000 1.967 29 K N 0.000 120.345 120.400 -0.091 0.000 0.000 29 K HA 0.000 4.300 4.320 -0.033 0.000 0.000 29 K CA 0.000 56.259 56.287 -0.047 0.000 0.000 29 K CB 0.000 32.474 32.500 -0.043 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000