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 2vog_1_B DATA FIRST_RESID 129 DATA SEQUENCE RAEVQIARKL QCIADQFHRL HT 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 129 R HA 0.000 nan 4.340 nan 0.000 0.208 129 R C 0.000 176.300 176.300 0.000 0.000 0.893 129 R CA 0.000 56.100 56.100 0.000 0.000 0.921 129 R CB 0.000 30.300 30.300 0.000 0.000 0.687 130 A N 1.568 124.388 122.820 -0.000 0.000 1.902 130 A HA -0.117 4.203 4.320 0.000 0.000 0.217 130 A C 1.969 179.552 177.584 -0.001 0.000 1.181 130 A CA 1.958 53.995 52.037 -0.000 0.000 0.623 130 A CB -0.412 18.588 19.000 -0.000 0.000 0.818 130 A HN 0.719 nan 8.150 nan 0.000 0.443 131 E N -0.480 119.719 120.200 -0.001 0.000 2.106 131 E HA -0.099 4.251 4.350 0.000 0.000 0.192 131 E C 1.957 178.556 176.600 -0.002 0.000 0.984 131 E CA 1.129 57.528 56.400 -0.002 0.000 0.806 131 E CB -0.218 29.480 29.700 -0.003 0.000 0.750 131 E HN 0.419 nan 8.360 nan 0.000 0.458 132 V N 1.114 121.027 119.914 -0.001 0.000 2.358 132 V HA -0.232 3.888 4.120 0.000 0.000 0.246 132 V C 2.236 178.330 176.094 0.001 0.000 1.047 132 V CA 1.550 63.850 62.300 -0.001 0.000 1.035 132 V CB -0.332 31.491 31.823 -0.000 0.000 0.658 132 V HN 0.168 nan 8.190 nan 0.000 0.452 133 Q N -0.424 119.377 119.800 0.001 0.000 2.167 133 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 133 Q C 2.002 178.003 176.000 0.002 0.000 0.970 133 Q CA 1.523 57.327 55.803 0.002 0.000 0.855 133 Q CB -0.428 28.312 28.738 0.003 0.000 0.911 133 Q HN 0.647 nan 8.270 nan 0.000 0.438 134 I N -0.215 120.355 120.570 0.001 0.000 2.142 134 I HA -0.293 3.877 4.170 0.000 0.000 0.240 134 I C 2.144 178.261 176.117 -0.000 0.000 1.078 134 I CA 1.155 62.456 61.300 0.000 0.000 1.343 134 I CB -0.517 37.482 38.000 -0.002 0.000 1.046 134 I HN 0.114 nan 8.210 nan 0.000 0.405 135 A N 0.770 123.588 122.820 -0.002 0.000 1.917 135 A HA -0.261 4.059 4.320 0.000 0.000 0.219 135 A C 2.395 179.979 177.584 -0.000 0.000 1.182 135 A CA 1.901 53.936 52.037 -0.003 0.000 0.633 135 A CB -0.697 18.300 19.000 -0.004 0.000 0.819 135 A HN 0.344 nan 8.150 nan 0.000 0.448 136 R N -1.070 119.431 120.500 0.002 0.000 2.092 136 R HA -0.110 4.230 4.340 0.000 0.000 0.231 136 R C 2.292 178.597 176.300 0.009 0.000 1.119 136 R CA 1.521 57.624 56.100 0.005 0.000 0.970 136 R CB -0.185 30.118 30.300 0.006 0.000 0.864 136 R HN 0.432 nan 8.270 nan 0.000 0.440 137 K N 1.224 121.629 120.400 0.008 0.000 2.057 137 K HA -0.062 4.258 4.320 0.000 0.000 0.206 137 K C 1.815 178.423 176.600 0.013 0.000 1.050 137 K CA 1.274 57.569 56.287 0.012 0.000 0.935 137 K CB -0.262 32.244 32.500 0.010 0.000 0.715 137 K HN 0.088 nan 8.250 nan 0.000 0.439 138 L N 0.464 121.691 121.223 0.006 0.000 2.046 138 L HA -0.211 4.129 4.340 0.000 0.000 0.208 138 L C 2.596 179.470 176.870 0.007 0.000 1.077 138 L CA 1.455 56.297 54.840 0.002 0.000 0.747 138 L CB -0.518 41.537 42.059 -0.007 0.000 0.896 138 L HN 0.311 nan 8.230 nan 0.000 0.432 139 Q N -0.935 118.869 119.800 0.006 0.000 2.077 139 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 139 Q C 2.520 178.536 176.000 0.027 0.000 0.989 139 Q CA 2.125 57.934 55.803 0.010 0.000 0.853 139 Q CB -0.533 28.209 28.738 0.007 0.000 0.907 139 Q HN 0.623 nan 8.270 nan 0.000 0.418 140 C N 0.325 119.643 119.300 0.029 0.000 2.453 140 C HA -0.111 4.349 4.460 0.000 0.000 0.277 140 C C 2.541 177.566 174.990 0.058 0.000 1.262 140 C CA 0.457 59.499 59.018 0.040 0.000 1.718 140 C CB -0.932 26.827 27.740 0.031 0.000 2.031 140 C HN 0.479 nan 8.230 nan 0.000 0.480 141 I N 1.510 122.113 120.570 0.054 0.000 2.226 141 I HA -0.169 4.001 4.170 0.000 0.000 0.245 141 I C 2.870 179.055 176.117 0.112 0.000 1.100 141 I CA 1.657 63.002 61.300 0.075 0.000 1.374 141 I CB -0.540 37.490 38.000 0.050 0.000 1.057 141 I HN 0.424 nan 8.210 nan 0.000 0.413 142 A N 0.282 123.148 122.820 0.077 0.000 1.908 142 A HA -0.309 4.011 4.320 0.000 0.000 0.218 142 A C 2.002 179.696 177.584 0.185 0.000 1.181 142 A CA 2.377 54.468 52.037 0.091 0.000 0.627 142 A CB -0.741 18.272 19.000 0.022 0.000 0.818 142 A HN 0.438 nan 8.150 nan 0.000 0.445 143 D N -0.819 119.664 120.400 0.139 0.000 2.097 143 D HA -0.170 4.470 4.640 0.000 0.000 0.195 143 D C 2.172 178.588 176.300 0.194 0.000 0.989 143 D CA 1.658 55.758 54.000 0.165 0.000 0.827 143 D CB -0.213 40.649 40.800 0.103 0.000 0.966 143 D HN 0.595 nan 8.370 nan 0.000 0.456 144 Q N -0.969 118.926 119.800 0.158 0.000 2.045 144 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 144 Q C 2.117 178.224 176.000 0.179 0.000 0.991 144 Q CA 1.457 57.340 55.803 0.134 0.000 0.851 144 Q CB -0.359 28.446 28.738 0.112 0.000 0.911 144 Q HN 0.392 nan 8.270 nan 0.000 0.418 145 F N 0.556 120.579 119.950 0.122 0.000 2.095 145 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 145 F C 2.343 178.295 175.800 0.254 0.000 1.104 145 F CA 2.146 60.269 58.000 0.205 0.000 1.232 145 F CB -0.345 38.757 39.000 0.170 0.000 0.987 145 F HN 0.164 nan 8.300 nan 0.000 0.475 146 H N 0.281 119.559 119.070 0.346 0.000 2.319 146 H HA -0.082 4.474 4.556 0.000 0.000 0.299 146 H C 2.440 177.803 175.328 0.058 0.000 1.092 146 H CA 2.220 58.400 56.048 0.219 0.000 1.302 146 H CB -0.218 29.654 29.762 0.184 0.000 1.373 146 H HN 0.182 nan 8.280 nan 0.000 0.497 147 R N -0.440 120.060 120.500 0.000 0.000 2.081 147 R HA -0.094 4.246 4.340 0.000 0.000 0.235 147 R C 2.235 178.428 176.300 -0.177 0.000 1.131 147 R CA 1.112 57.146 56.100 -0.110 0.000 0.960 147 R CB -0.187 30.102 30.300 -0.019 0.000 0.856 147 R HN 0.296 nan 8.270 nan 0.000 0.436 148 L N 0.347 121.444 121.223 -0.209 0.000 2.046 148 L HA -0.181 4.159 4.340 0.000 0.000 0.208 148 L C 1.976 178.537 176.870 -0.515 0.000 1.077 148 L CA 1.879 56.492 54.840 -0.378 0.000 0.747 148 L CB -1.110 40.646 42.059 -0.505 0.000 0.896 148 L HN 0.335 nan 8.230 nan 0.000 0.432 149 H N -0.991 117.853 119.070 -0.376 0.000 2.539 149 H HA 0.132 4.688 4.556 0.000 0.000 0.269 149 H C 0.743 175.933 175.328 -0.230 0.000 0.980 149 H CA 0.447 56.289 56.048 -0.344 0.000 1.152 149 H CB 0.363 29.803 29.762 -0.537 0.000 1.407 149 H HN 0.370 nan 8.280 nan 0.000 0.564 150 T N 0.000 114.440 114.554 -0.189 0.000 3.816 150 T HA 0.000 4.350 4.350 0.000 0.000 0.228 150 T CA 0.000 61.992 62.100 -0.180 0.000 1.349 150 T CB 0.000 68.687 68.868 -0.302 0.000 0.612 150 T HN 0.000 nan 8.240 nan 0.000 0.658