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 1j73_1_D 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 0.000 175.813 175.800 0.021 0.000 0.967 1 F CA 0.000 58.012 58.000 0.020 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 V N 0.469 120.212 119.914 -0.284 0.000 3.700 2 V HA 0.493 4.555 4.120 -0.097 0.000 0.277 2 V C -0.655 174.797 176.094 -1.070 0.000 1.067 2 V CA -0.460 61.593 62.300 -0.412 0.000 0.897 2 V CB 1.040 32.799 31.823 -0.107 0.000 1.231 2 V HN 0.774 nan 8.190 nan 0.000 0.425 3 N N -0.471 117.868 118.700 -0.602 0.000 2.594 3 N HA 0.253 4.935 4.740 -0.097 0.000 0.280 3 N C 0.220 175.656 175.510 -0.123 0.000 1.156 3 N CA -0.219 52.498 53.050 -0.555 0.000 0.831 3 N CB 2.087 40.370 38.487 -0.339 0.000 1.379 3 N HN 0.680 nan 8.380 nan 0.000 0.536 4 Q N 0.290 120.136 119.800 0.078 0.000 2.297 4 Q HA -0.130 4.152 4.340 -0.097 0.000 0.204 4 Q C 1.152 177.292 176.000 0.234 0.000 0.962 4 Q CA 0.946 56.881 55.803 0.219 0.000 0.879 4 Q CB 0.075 29.027 28.738 0.357 0.000 0.947 4 Q HN 0.582 nan 8.270 nan 0.000 0.462 5 H N 0.904 120.064 119.070 0.149 0.000 2.326 5 H HA -0.033 4.473 4.556 -0.083 0.000 0.301 5 H C 1.670 177.045 175.328 0.077 0.000 1.081 5 H CA 1.445 57.566 56.048 0.121 0.000 1.334 5 H CB -0.087 29.741 29.762 0.111 0.000 1.385 5 H HN 0.121 nan 8.280 nan 0.000 0.504 6 L N -0.988 120.165 121.223 -0.116 0.000 2.093 6 L HA -0.144 4.137 4.340 -0.097 0.000 0.208 6 L C 2.943 179.839 176.870 0.043 0.000 1.085 6 L CA 1.020 55.790 54.840 -0.116 0.000 0.755 6 L CB -0.633 41.403 42.059 -0.037 0.000 0.904 6 L HN 0.427 nan 8.230 nan 0.000 0.435 7 C N 0.640 119.972 119.300 0.053 0.000 2.425 7 C HA -0.068 4.333 4.460 -0.097 0.000 0.277 7 C C 2.913 177.953 174.990 0.083 0.000 1.280 7 C CA 0.906 59.976 59.018 0.086 0.000 1.744 7 C CB -1.238 26.535 27.740 0.054 0.000 1.989 7 C HN 0.645 nan 8.230 nan 0.000 0.491 8 G N 0.237 109.072 108.800 0.058 0.000 2.442 8 G HA2 -0.249 3.653 3.960 -0.097 0.000 0.219 8 G HA3 -0.249 3.653 3.960 -0.097 0.000 0.219 8 G C 1.902 176.698 174.900 -0.173 0.000 1.141 8 G CA 1.523 46.622 45.100 -0.001 0.000 0.763 8 G HN 0.736 nan 8.290 nan 0.000 0.554 9 S N -0.178 115.417 115.700 -0.176 0.000 2.382 9 S HA -0.156 4.255 4.470 -0.097 0.000 0.228 9 S C 2.070 176.526 174.600 -0.239 0.000 1.027 9 S CA 1.455 59.513 58.200 -0.237 0.000 0.991 9 S CB -0.740 62.288 63.200 -0.287 0.000 0.823 9 S HN 0.529 nan 8.310 nan 0.000 0.469 10 H N 1.484 120.484 119.070 -0.118 0.000 2.321 10 H HA 0.086 4.619 4.556 -0.038 0.000 0.300 10 H C 2.261 177.532 175.328 -0.095 0.000 1.087 10 H CA 1.633 57.629 56.048 -0.086 0.000 1.319 10 H CB -0.395 29.328 29.762 -0.066 0.000 1.379 10 H HN 0.363 nan 8.280 nan 0.000 0.501 11 L N 0.676 121.905 121.223 0.011 0.000 1.989 11 L HA -0.178 4.103 4.340 -0.097 0.000 0.211 11 L C 2.839 179.604 176.870 -0.175 0.000 1.071 11 L CA 1.545 56.350 54.840 -0.059 0.000 0.749 11 L CB -0.460 41.584 42.059 -0.026 0.000 0.890 11 L HN 0.189 nan 8.230 nan 0.000 0.431 12 V N -3.320 116.434 119.914 -0.267 0.000 2.667 12 V HA -0.192 3.869 4.120 -0.097 0.000 0.252 12 V C 2.127 178.159 176.094 -0.103 0.000 1.065 12 V CA 1.674 63.827 62.300 -0.245 0.000 1.083 12 V CB -0.519 31.188 31.823 -0.193 0.000 0.692 12 V HN 0.501 nan 8.190 nan 0.000 0.468 13 E N 1.062 121.216 120.200 -0.077 0.000 2.047 13 E HA -0.119 4.172 4.350 -0.097 0.000 0.191 13 E C 2.281 178.905 176.600 0.041 0.000 0.987 13 E CA 1.347 57.750 56.400 0.004 0.000 0.799 13 E CB -0.369 29.300 29.700 -0.052 0.000 0.752 13 E HN 0.670 nan 8.360 nan 0.000 0.449 14 A N 1.230 124.035 122.820 -0.024 0.000 1.892 14 A HA -0.200 4.062 4.320 -0.097 0.000 0.218 14 A C 2.206 179.717 177.584 -0.121 0.000 1.188 14 A CA 1.375 53.385 52.037 -0.044 0.000 0.631 14 A CB -0.797 18.175 19.000 -0.046 0.000 0.822 14 A HN 0.332 nan 8.150 nan 0.000 0.447 15 L N -1.947 119.116 121.223 -0.267 0.000 2.141 15 L HA -0.183 4.098 4.340 -0.097 0.000 0.209 15 L C 2.600 179.238 176.870 -0.386 0.000 1.094 15 L CA 1.664 56.205 54.840 -0.499 0.000 0.763 15 L CB -0.652 40.746 42.059 -1.101 0.000 0.908 15 L HN 0.672 nan 8.230 nan 0.000 0.437 16 Y N 0.957 121.130 120.300 -0.212 0.000 2.181 16 Y HA -0.223 4.273 4.550 -0.090 0.000 0.288 16 Y C 2.245 178.163 175.900 0.029 0.000 1.146 16 Y CA 1.483 59.634 58.100 0.085 0.000 1.164 16 Y CB -0.264 38.268 38.460 0.121 0.000 0.982 16 Y HN -0.009 nan 8.280 nan 0.000 0.515 17 L N -0.941 120.098 121.223 -0.306 0.000 2.056 17 L HA -0.170 4.112 4.340 -0.097 0.000 0.207 17 L C 2.350 179.083 176.870 -0.229 0.000 1.078 17 L CA 1.110 55.751 54.840 -0.332 0.000 0.749 17 L CB -0.762 41.235 42.059 -0.103 0.000 0.901 17 L HN 0.131 nan 8.230 nan 0.000 0.433 18 V N -1.069 118.751 119.914 -0.157 0.000 2.283 18 V HA -0.254 3.808 4.120 -0.097 0.000 0.243 18 V C 2.494 178.533 176.094 -0.091 0.000 1.039 18 V CA 1.753 63.987 62.300 -0.109 0.000 1.016 18 V CB -0.613 31.156 31.823 -0.089 0.000 0.650 18 V HN 0.543 nan 8.190 nan 0.000 0.449 19 C N 0.071 119.322 119.300 -0.081 0.000 2.446 19 C HA 0.328 4.730 4.460 -0.097 0.000 0.279 19 C C 2.140 177.120 174.990 -0.016 0.000 1.366 19 C CA 0.056 59.072 59.018 -0.003 0.000 1.763 19 C CB -1.532 26.273 27.740 0.109 0.000 1.929 19 C HN 0.837 nan 8.230 nan 0.000 0.509 20 G N 1.188 109.927 108.800 -0.102 0.000 2.651 20 G HA2 -0.358 3.544 3.960 -0.097 0.000 0.315 20 G HA3 -0.358 3.544 3.960 -0.097 0.000 0.315 20 G C 0.594 175.484 174.900 -0.017 0.000 1.258 20 G CA 0.799 45.829 45.100 -0.116 0.000 1.002 20 G HN 0.538 nan 8.290 nan 0.000 0.551 21 E N 0.705 120.904 120.200 -0.002 0.000 2.478 21 E HA 0.038 4.329 4.350 -0.097 0.000 0.198 21 E C 2.622 179.247 176.600 0.040 0.000 1.046 21 E CA 0.491 56.904 56.400 0.023 0.000 0.870 21 E CB 0.036 29.745 29.700 0.015 0.000 0.818 21 E HN 0.453 nan 8.360 nan 0.000 0.527 22 R N 0.360 120.892 120.500 0.053 0.000 2.148 22 R HA 0.013 4.294 4.340 -0.097 0.000 0.223 22 R C 1.041 177.408 176.300 0.112 0.000 1.088 22 R CA 0.625 56.771 56.100 0.077 0.000 0.985 22 R CB -0.052 30.294 30.300 0.076 0.000 0.880 22 R HN 0.187 nan 8.270 nan 0.000 0.451 23 G N -0.095 108.787 108.800 0.136 0.000 2.796 23 G HA2 -0.228 3.673 3.960 -0.097 0.000 0.226 23 G HA3 -0.228 3.673 3.960 -0.097 0.000 0.226 23 G C -0.339 174.742 174.900 0.301 0.000 1.381 23 G CA -0.100 45.085 45.100 0.142 0.000 0.867 23 G HN 0.338 nan 8.290 nan 0.000 0.552 24 F N -3.648 116.314 119.950 0.019 0.000 2.817 24 F HA 0.824 5.288 4.527 -0.105 0.000 0.317 24 F C -1.279 174.490 175.800 -0.053 0.000 1.168 24 F CA -2.301 55.765 58.000 0.110 0.000 0.911 24 F CB 0.826 39.900 39.000 0.123 0.000 1.337 24 F HN 0.613 nan 8.300 nan 0.000 0.464 25 F N 1.219 121.342 119.950 0.290 0.000 2.529 25 F HA 0.513 4.984 4.527 -0.094 0.000 0.320 25 F C -1.348 174.699 175.800 0.412 0.000 1.118 25 F CA -0.916 57.201 58.000 0.195 0.000 0.915 25 F CB 2.022 41.089 39.000 0.112 0.000 1.161 25 F HN 0.587 nan 8.300 nan 0.000 0.445 26 Y N 2.431 122.940 120.300 0.348 0.000 2.345 26 Y HA 0.526 5.029 4.550 -0.079 0.000 0.331 26 Y C -0.743 175.286 175.900 0.214 0.000 0.959 26 Y CA -0.957 57.329 58.100 0.309 0.000 1.204 26 Y CB 1.335 39.990 38.460 0.325 0.000 1.135 26 Y HN 0.554 nan 8.280 nan 0.000 0.477 27 T N 6.993 121.405 114.554 -0.237 0.000 2.991 27 T HA 0.268 4.559 4.350 -0.097 0.000 0.347 27 T C -2.671 171.800 174.700 -0.381 0.000 1.122 27 T CA -1.426 60.543 62.100 -0.218 0.000 1.062 27 T CB 1.059 69.900 68.868 -0.045 0.000 1.043 27 T HN 0.513 nan 8.240 nan 0.000 0.491 28 P HA 0.338 nan 4.420 nan 0.000 0.231 28 P C -0.636 176.600 177.300 -0.107 0.000 1.756 28 P CA -0.148 62.802 63.100 -0.251 0.000 0.990 28 P CB -0.104 31.486 31.700 -0.184 0.000 1.973 29 K N 0.543 120.889 120.400 -0.090 0.000 2.575 29 K HA 0.480 4.742 4.320 -0.097 0.000 0.255 29 K C -1.111 175.463 176.600 -0.043 0.000 0.953 29 K CA -0.246 56.013 56.287 -0.048 0.000 0.840 29 K CB 1.507 33.987 32.500 -0.033 0.000 1.303 29 K HN 0.084 nan 8.250 nan 0.000 0.438 30 T N 0.000 114.536 114.554 -0.031 0.000 3.816 30 T HA 0.000 4.292 4.350 -0.097 0.000 0.228 30 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 30 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658