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 3oeh_1_Z DATA FIRST_RESID 119 DATA SEQUENCE EAAEAAIQVE VLENLQS 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 119 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 119 E C 0.000 176.600 176.600 -0.000 0.000 1.382 119 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 119 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 120 A N 1.163 123.983 122.820 -0.000 0.000 1.861 120 A HA 0.638 4.958 4.320 -0.000 0.000 0.214 120 A C 2.258 179.842 177.584 -0.000 0.000 1.322 120 A CA 1.651 53.688 52.037 -0.000 0.000 0.601 120 A CB -0.819 18.181 19.000 -0.000 0.000 0.966 120 A HN 1.439 9.589 8.150 -0.000 0.000 0.471 121 A N -1.052 121.768 122.820 -0.000 0.000 3.074 121 A HA 0.517 4.837 4.320 -0.000 0.000 0.251 121 A C 0.617 178.201 177.584 -0.000 0.000 1.695 121 A CA 1.150 53.187 52.037 -0.000 0.000 1.343 121 A CB -1.287 17.713 19.000 -0.000 0.000 1.078 121 A HN 1.054 9.204 8.150 -0.000 0.000 0.644 122 E N -1.165 119.035 120.200 -0.000 0.000 2.642 122 E HA 0.439 4.789 4.350 -0.000 0.000 0.206 122 E C 1.261 177.861 176.600 -0.000 0.000 0.939 122 E CA 0.818 57.218 56.400 -0.000 0.000 1.372 122 E CB -0.849 28.851 29.700 -0.000 0.000 1.334 122 E HN 1.086 9.446 8.360 -0.000 0.000 0.709 123 A N 0.623 123.443 122.820 -0.000 0.000 2.070 123 A HA 0.434 4.754 4.320 -0.000 0.000 0.220 123 A C 2.407 179.991 177.584 -0.000 0.000 1.159 123 A CA 1.855 53.892 52.037 -0.000 0.000 0.656 123 A CB -0.314 18.686 19.000 -0.000 0.000 0.800 123 A HN 1.206 9.356 8.150 -0.000 0.000 0.453 124 A N -0.998 121.822 122.820 -0.000 0.000 2.370 124 A HA 0.486 4.806 4.320 -0.000 0.000 0.238 124 A C 1.619 179.203 177.584 -0.000 0.000 1.289 124 A CA 0.626 52.663 52.037 -0.000 0.000 0.885 124 A CB -0.935 18.065 19.000 -0.000 0.000 0.961 124 A HN 1.029 9.179 8.150 -0.000 0.000 0.499 125 I N -2.274 118.296 120.570 -0.000 0.000 3.419 125 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 125 I C 2.311 178.428 176.117 -0.000 0.000 1.268 125 I CA 1.698 62.998 61.300 -0.000 0.000 1.414 125 I CB -1.754 36.246 38.000 -0.000 0.000 1.074 125 I HN 0.621 8.831 8.210 -0.000 0.000 0.457 126 Q N 0.297 120.097 119.800 -0.000 0.000 1.916 126 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 126 Q C 2.503 178.503 176.000 -0.000 0.000 0.983 126 Q CA 2.599 58.402 55.803 -0.000 0.000 0.846 126 Q CB -1.422 27.316 28.738 -0.000 0.000 0.909 126 Q HN 1.653 9.923 8.270 -0.000 0.000 0.427 127 V N -0.025 119.889 119.914 -0.000 0.000 3.510 127 V HA 0.299 4.419 4.120 -0.000 0.000 0.270 127 V C 2.022 178.116 176.094 -0.000 0.000 1.201 127 V CA 2.276 64.576 62.300 -0.000 0.000 1.166 127 V CB -1.361 30.462 31.823 -0.000 0.000 0.825 127 V HN 0.757 8.947 8.190 -0.000 0.000 0.484 128 E N -0.214 119.986 120.200 -0.000 0.000 2.140 128 E HA 0.279 4.629 4.350 -0.000 0.000 0.191 128 E C 2.012 178.612 176.600 -0.000 0.000 0.973 128 E CA 1.382 57.782 56.400 -0.000 0.000 0.829 128 E CB -0.457 29.243 29.700 -0.000 0.000 0.781 128 E HN 1.304 9.664 8.360 -0.000 0.000 0.466 129 V N -0.311 119.603 119.914 -0.000 0.000 3.646 129 V HA 0.629 4.749 4.120 -0.000 0.000 0.277 129 V C 2.227 178.321 176.094 -0.000 0.000 1.274 129 V CA 1.535 63.835 62.300 -0.000 0.000 1.164 129 V CB 0.028 31.851 31.823 -0.000 0.000 0.926 129 V HN 0.738 8.928 8.190 -0.000 0.000 0.442 130 L N -2.345 118.878 121.223 -0.000 0.000 2.878 130 L HA 0.715 5.055 4.340 -0.000 0.000 0.253 130 L C 1.925 178.795 176.870 -0.000 0.000 1.135 130 L CA 1.740 56.580 54.840 -0.000 0.000 0.943 130 L CB -0.578 41.481 42.059 -0.000 0.000 1.307 130 L HN 0.575 8.805 8.230 -0.000 0.000 0.545 131 E N 0.132 120.332 120.200 -0.000 0.000 2.127 131 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 131 E C 1.758 178.358 176.600 -0.000 0.000 0.964 131 E CA 1.165 57.566 56.400 -0.000 0.000 0.832 131 E CB -1.022 28.678 29.700 -0.000 0.000 0.790 131 E HN 1.007 9.367 8.360 -0.000 0.000 0.465 132 N N 0.048 118.748 118.700 -0.000 0.000 2.370 132 N HA 0.447 5.187 4.740 -0.000 0.000 0.198 132 N C 1.977 177.487 175.510 -0.000 0.000 1.156 132 N CA 0.956 54.006 53.050 -0.000 0.000 0.839 132 N CB -0.761 37.726 38.487 -0.000 0.000 0.989 132 N HN 0.733 9.113 8.380 -0.000 0.000 0.468 133 L N -2.349 118.874 121.223 -0.000 0.000 2.049 133 L HA 0.380 4.720 4.340 -0.000 0.000 0.203 133 L C 2.535 179.405 176.870 -0.000 0.000 1.074 133 L CA 2.896 57.736 54.840 -0.000 0.000 0.749 133 L CB -1.374 40.685 42.059 -0.000 0.000 0.907 133 L HN 0.827 9.057 8.230 -0.000 0.000 0.439 134 Q N -1.833 117.967 119.800 -0.000 0.000 2.303 134 Q HA 0.631 4.971 4.340 -0.000 0.000 0.175 134 Q C 1.776 177.776 176.000 -0.000 0.000 0.643 134 Q CA 1.387 57.190 55.803 -0.000 0.000 0.871 134 Q CB -0.557 28.181 28.738 -0.000 0.000 1.206 134 Q HN 1.542 9.812 8.270 -0.000 0.000 0.424 135 S N 0.000 115.700 115.700 -0.000 0.000 0.000 135 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 135 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 135 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 135 S HN 0.000 8.310 8.310 -0.000 0.000 0.000