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 1evr_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 0.000 175.821 175.800 0.036 0.000 0.967 1 F CA 0.000 58.015 58.000 0.025 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N 3.013 122.396 119.914 -0.884 0.000 3.226 2 V HA 0.125 4.238 4.120 -0.011 0.000 0.385 2 V C 1.408 177.201 176.094 -0.502 0.000 1.268 2 V CA 0.495 62.464 62.300 -0.552 0.000 1.443 2 V CB -1.282 30.303 31.823 -0.397 0.000 1.290 2 V HN 0.776 nan 8.190 nan 0.000 0.490 3 N N 1.263 119.744 118.700 -0.365 0.000 2.104 3 N HA -0.296 4.437 4.740 -0.011 0.000 0.190 3 N C 1.596 177.118 175.510 0.021 0.000 1.024 3 N CA 2.014 55.043 53.050 -0.035 0.000 0.853 3 N CB -0.245 38.377 38.487 0.224 0.000 1.008 3 N HN 0.679 nan 8.380 nan 0.000 0.424 4 Q N -0.442 119.380 119.800 0.036 0.000 2.119 4 Q HA -0.167 4.167 4.340 -0.011 0.000 0.201 4 Q C 1.978 178.032 176.000 0.091 0.000 0.972 4 Q CA 1.361 57.205 55.803 0.069 0.000 0.847 4 Q CB -0.208 28.573 28.738 0.072 0.000 0.903 4 Q HN 0.593 nan 8.270 nan 0.000 0.433 5 H N 0.669 119.719 119.070 -0.033 0.000 2.326 5 H HA -0.058 4.490 4.556 -0.013 0.000 0.301 5 H C 1.803 177.113 175.328 -0.029 0.000 1.081 5 H CA 1.502 57.531 56.048 -0.032 0.000 1.334 5 H CB -0.136 29.581 29.762 -0.075 0.000 1.385 5 H HN 0.109 nan 8.280 nan 0.000 0.504 6 L N -0.928 120.259 121.223 -0.061 0.000 2.093 6 L HA -0.191 4.142 4.340 -0.011 0.000 0.208 6 L C 2.958 179.861 176.870 0.056 0.000 1.085 6 L CA 1.094 55.906 54.840 -0.046 0.000 0.755 6 L CB -0.768 41.311 42.059 0.034 0.000 0.904 6 L HN 0.464 nan 8.230 nan 0.000 0.435 7 C N 0.801 120.137 119.300 0.061 0.000 2.413 7 C HA -0.125 4.328 4.460 -0.011 0.000 0.276 7 C C 2.947 177.969 174.990 0.052 0.000 1.236 7 C CA 1.080 60.148 59.018 0.084 0.000 1.735 7 C CB -1.251 26.531 27.740 0.070 0.000 2.031 7 C HN 0.648 nan 8.230 nan 0.000 0.474 8 G N -0.688 108.118 108.800 0.009 0.000 2.440 8 G HA2 -0.270 3.683 3.960 -0.011 0.000 0.218 8 G HA3 -0.270 3.683 3.960 -0.011 0.000 0.218 8 G C 1.937 176.691 174.900 -0.242 0.000 1.154 8 G CA 1.288 46.364 45.100 -0.040 0.000 0.767 8 G HN 0.603 nan 8.290 nan 0.000 0.552 9 S N -0.417 115.112 115.700 -0.285 0.000 2.365 9 S HA -0.179 4.284 4.470 -0.011 0.000 0.225 9 S C 2.174 176.552 174.600 -0.371 0.000 1.039 9 S CA 1.549 59.524 58.200 -0.376 0.000 1.033 9 S CB -0.429 62.513 63.200 -0.431 0.000 0.887 9 S HN 0.595 nan 8.310 nan 0.000 0.447 10 H N 0.414 119.393 119.070 -0.151 0.000 2.395 10 H HA 0.101 4.653 4.556 -0.007 0.000 0.299 10 H C 2.227 177.479 175.328 -0.127 0.000 1.070 10 H CA 1.254 57.234 56.048 -0.114 0.000 1.356 10 H CB -0.343 29.375 29.762 -0.073 0.000 1.401 10 H HN 0.357 nan 8.280 nan 0.000 0.524 11 L N 0.089 121.294 121.223 -0.030 0.000 2.017 11 L HA -0.163 4.171 4.340 -0.011 0.000 0.208 11 L C 2.674 179.417 176.870 -0.212 0.000 1.073 11 L CA 0.702 55.496 54.840 -0.077 0.000 0.745 11 L CB -0.382 41.675 42.059 -0.003 0.000 0.894 11 L HN 0.042 nan 8.230 nan 0.000 0.432 12 V N -0.334 119.392 119.914 -0.313 0.000 2.392 12 V HA -0.295 3.819 4.120 -0.011 0.000 0.249 12 V C 2.496 178.428 176.094 -0.270 0.000 1.059 12 V CA 1.902 63.976 62.300 -0.376 0.000 1.051 12 V CB -0.358 31.240 31.823 -0.374 0.000 0.658 12 V HN 0.416 nan 8.190 nan 0.000 0.455 13 E N 0.258 120.349 120.200 -0.182 0.000 2.072 13 E HA -0.099 4.244 4.350 -0.011 0.000 0.190 13 E C 2.188 178.763 176.600 -0.042 0.000 0.982 13 E CA 1.424 57.770 56.400 -0.089 0.000 0.803 13 E CB -0.472 29.170 29.700 -0.098 0.000 0.755 13 E HN 0.526 nan 8.360 nan 0.000 0.453 14 A N 0.253 123.022 122.820 -0.086 0.000 1.930 14 A HA -0.107 4.207 4.320 -0.011 0.000 0.217 14 A C 2.252 179.740 177.584 -0.159 0.000 1.175 14 A CA 1.127 53.116 52.037 -0.080 0.000 0.627 14 A CB -0.638 18.320 19.000 -0.069 0.000 0.815 14 A HN 0.305 nan 8.150 nan 0.000 0.443 15 L N -2.075 118.951 121.223 -0.329 0.000 2.093 15 L HA -0.187 4.147 4.340 -0.011 0.000 0.208 15 L C 2.576 179.172 176.870 -0.456 0.000 1.085 15 L CA 1.699 56.205 54.840 -0.558 0.000 0.755 15 L CB -0.614 40.753 42.059 -1.153 0.000 0.904 15 L HN 0.607 nan 8.230 nan 0.000 0.435 16 Y N 0.707 120.748 120.300 -0.430 0.000 2.165 16 Y HA -0.267 4.282 4.550 -0.002 0.000 0.286 16 Y C 2.303 178.205 175.900 0.003 0.000 1.155 16 Y CA 1.585 59.691 58.100 0.011 0.000 1.164 16 Y CB -0.174 38.334 38.460 0.079 0.000 0.978 16 Y HN 0.003 nan 8.280 nan 0.000 0.513 17 L N -1.432 119.770 121.223 -0.034 0.000 2.027 17 L HA -0.194 4.140 4.340 -0.011 0.000 0.206 17 L C 2.381 179.178 176.870 -0.122 0.000 1.074 17 L CA 1.105 55.889 54.840 -0.092 0.000 0.745 17 L CB -0.747 41.315 42.059 0.004 0.000 0.898 17 L HN 0.098 nan 8.230 nan 0.000 0.433 18 V N -0.855 118.997 119.914 -0.103 0.000 2.295 18 V HA -0.301 3.812 4.120 -0.011 0.000 0.246 18 V C 2.435 178.484 176.094 -0.076 0.000 1.049 18 V CA 1.831 64.080 62.300 -0.085 0.000 1.024 18 V CB -0.339 31.430 31.823 -0.090 0.000 0.648 18 V HN 0.567 nan 8.190 nan 0.000 0.447 19 C N -0.514 118.742 119.300 -0.073 0.000 2.468 19 C HA 0.384 4.837 4.460 -0.011 0.000 0.277 19 C C 1.989 176.959 174.990 -0.033 0.000 1.400 19 C CA 0.020 59.031 59.018 -0.011 0.000 1.770 19 C CB -1.350 26.449 27.740 0.098 0.000 1.905 19 C HN 0.828 nan 8.230 nan 0.000 0.519 20 G N 2.252 110.977 108.800 -0.125 0.000 2.611 20 G HA2 -0.365 3.588 3.960 -0.011 0.000 0.301 20 G HA3 -0.365 3.588 3.960 -0.011 0.000 0.301 20 G C 1.002 175.843 174.900 -0.098 0.000 1.233 20 G CA 0.796 45.802 45.100 -0.157 0.000 0.993 20 G HN 0.504 nan 8.290 nan 0.000 0.553 21 E N 1.424 121.591 120.200 -0.056 0.000 2.338 21 E HA -0.093 4.251 4.350 -0.011 0.000 0.197 21 E C 2.327 178.929 176.600 0.005 0.000 1.007 21 E CA 1.514 57.901 56.400 -0.022 0.000 0.849 21 E CB -0.284 29.408 29.700 -0.014 0.000 0.774 21 E HN 0.701 nan 8.360 nan 0.000 0.506 22 R N 0.834 121.345 120.500 0.018 0.000 2.115 22 R HA 0.105 4.439 4.340 -0.011 0.000 0.230 22 R C 1.324 177.665 176.300 0.068 0.000 1.111 22 R CA 0.919 57.047 56.100 0.045 0.000 0.976 22 R CB -0.467 29.868 30.300 0.057 0.000 0.870 22 R HN 0.364 nan 8.270 nan 0.000 0.445 23 G N -0.063 108.790 108.800 0.088 0.000 2.760 23 G HA2 -0.181 3.772 3.960 -0.011 0.000 0.246 23 G HA3 -0.181 3.772 3.960 -0.011 0.000 0.246 23 G C -0.367 174.664 174.900 0.218 0.000 1.359 23 G CA -0.205 44.951 45.100 0.093 0.000 0.861 23 G HN 0.337 nan 8.290 nan 0.000 0.541 24 F N -2.727 117.268 119.950 0.074 0.000 2.831 24 F HA 0.844 5.363 4.527 -0.014 0.000 0.318 24 F C -0.686 175.190 175.800 0.127 0.000 1.174 24 F CA -1.865 56.150 58.000 0.024 0.000 0.918 24 F CB 0.816 39.748 39.000 -0.113 0.000 1.364 24 F HN 1.120 nan 8.300 nan 0.000 0.475 25 F N 0.369 120.523 119.950 0.340 0.000 2.532 25 F HA 0.739 5.259 4.527 -0.011 0.000 0.321 25 F C -1.779 174.266 175.800 0.409 0.000 1.089 25 F CA -1.794 56.338 58.000 0.220 0.000 0.926 25 F CB 1.358 40.422 39.000 0.107 0.000 1.168 25 F HN 0.665 nan 8.300 nan 0.000 0.459 26 Y N 2.267 122.750 120.300 0.305 0.000 2.326 26 Y HA 0.597 5.143 4.550 -0.007 0.000 0.329 26 Y C -0.867 175.147 175.900 0.191 0.000 0.973 26 Y CA -0.873 57.361 58.100 0.224 0.000 1.162 26 Y CB 1.800 40.413 38.460 0.255 0.000 1.147 26 Y HN 0.874 nan 8.280 nan 0.000 0.456 27 T N 5.115 119.444 114.554 -0.374 0.000 2.930 27 T HA 0.324 4.667 4.350 -0.011 0.000 0.313 27 T C -2.046 172.383 174.700 -0.452 0.000 1.019 27 T CA -1.619 60.329 62.100 -0.253 0.000 1.004 27 T CB 1.481 70.331 68.868 -0.030 0.000 0.987 27 T HN 0.562 nan 8.240 nan 0.000 0.456 28 P HA 0.146 nan 4.420 nan 0.000 0.237 28 P C 0.632 177.874 177.300 -0.097 0.000 1.178 28 P CA 0.458 63.402 63.100 -0.259 0.000 0.766 28 P CB -0.008 31.678 31.700 -0.022 0.000 0.876 29 K N 0.000 120.355 120.400 -0.075 0.000 0.000 29 K HA 0.000 4.314 4.320 -0.011 0.000 0.000 29 K CA 0.000 56.268 56.287 -0.032 0.000 0.000 29 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000