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 2hld_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 1.108 123.928 122.820 -0.000 0.000 2.259 120 A HA 0.497 4.817 4.320 -0.000 0.000 0.212 120 A C 2.458 180.042 177.584 -0.000 0.000 1.178 120 A CA 2.211 54.248 52.037 -0.000 0.000 0.734 120 A CB -0.704 18.296 19.000 -0.000 0.000 0.774 120 A HN 1.395 9.545 8.150 -0.000 0.000 0.481 121 A N -0.655 122.165 122.820 -0.000 0.000 1.968 121 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 121 A C 2.028 179.612 177.584 -0.000 0.000 1.169 121 A CA 1.689 53.726 52.037 -0.000 0.000 0.638 121 A CB -0.649 18.351 19.000 -0.000 0.000 0.812 121 A HN 0.716 8.866 8.150 -0.000 0.000 0.446 122 E N -0.214 119.986 120.200 -0.000 0.000 2.338 122 E HA 0.152 4.502 4.350 -0.000 0.000 0.197 122 E C 2.087 178.687 176.600 -0.000 0.000 1.007 122 E CA 1.476 57.876 56.400 -0.000 0.000 0.849 122 E CB -1.070 28.630 29.700 -0.000 0.000 0.774 122 E HN 0.942 9.302 8.360 -0.000 0.000 0.506 123 A N 0.954 123.775 122.820 -0.000 0.000 1.927 123 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 123 A C 2.779 180.363 177.584 -0.000 0.000 1.185 123 A CA 2.491 54.528 52.037 -0.000 0.000 0.639 123 A CB -0.683 18.317 19.000 -0.000 0.000 0.820 123 A HN 1.110 9.260 8.150 -0.000 0.000 0.451 124 A N -0.819 122.001 122.820 -0.000 0.000 2.119 124 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 124 A C 2.229 179.813 177.584 -0.000 0.000 1.152 124 A CA 1.412 53.449 52.037 -0.000 0.000 0.708 124 A CB -0.985 18.015 19.000 -0.000 0.000 0.805 124 A HN 1.173 9.323 8.150 -0.000 0.000 0.460 125 I N -1.348 119.222 120.570 -0.000 0.000 2.353 125 I HA 0.035 4.205 4.170 -0.000 0.000 0.248 125 I C 2.672 178.789 176.117 -0.000 0.000 1.119 125 I CA 2.385 63.685 61.300 -0.000 0.000 1.417 125 I CB -1.870 36.130 38.000 -0.000 0.000 1.078 125 I HN 0.626 8.836 8.210 -0.000 0.000 0.421 126 Q N 0.051 119.852 119.800 -0.000 0.000 2.096 126 Q HA 0.158 4.498 4.340 -0.000 0.000 0.197 126 Q C 2.529 178.529 176.000 -0.000 0.000 0.964 126 Q CA 2.176 57.979 55.803 -0.000 0.000 0.838 126 Q CB -1.449 27.289 28.738 -0.000 0.000 0.906 126 Q HN 1.575 9.845 8.270 -0.000 0.000 0.444 127 V N 0.230 120.144 119.914 -0.000 0.000 2.809 127 V HA 0.102 4.222 4.120 -0.000 0.000 0.256 127 V C 2.217 178.311 176.094 -0.000 0.000 1.080 127 V CA 2.632 64.932 62.300 -0.000 0.000 1.102 127 V CB -1.140 30.683 31.823 -0.000 0.000 0.705 127 V HN 0.694 8.884 8.190 -0.000 0.000 0.475 128 E N -0.031 120.169 120.200 -0.000 0.000 2.076 128 E HA 0.120 4.470 4.350 -0.000 0.000 0.190 128 E C 2.345 178.945 176.600 -0.000 0.000 0.979 128 E CA 1.835 58.234 56.400 -0.000 0.000 0.807 128 E CB -1.007 28.693 29.700 -0.000 0.000 0.761 128 E HN 1.256 9.616 8.360 -0.000 0.000 0.454 129 V N 0.897 120.811 119.914 -0.000 0.000 2.515 129 V HA 0.158 4.278 4.120 -0.000 0.000 0.250 129 V C 3.083 179.177 176.094 -0.000 0.000 1.058 129 V CA 3.135 65.435 62.300 -0.000 0.000 1.064 129 V CB -1.044 30.779 31.823 -0.000 0.000 0.675 129 V HN 0.724 8.914 8.190 -0.000 0.000 0.461 130 L N -0.248 120.975 121.223 -0.000 0.000 2.056 130 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 130 L C 2.662 179.532 176.870 -0.000 0.000 1.078 130 L CA 3.262 58.102 54.840 -0.000 0.000 0.749 130 L CB -1.899 40.160 42.059 -0.000 0.000 0.901 130 L HN 0.721 8.951 8.230 -0.000 0.000 0.433 131 E N 0.392 120.592 120.200 -0.000 0.000 2.051 131 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 131 E C 2.102 178.702 176.600 -0.000 0.000 0.991 131 E CA 2.338 58.738 56.400 -0.000 0.000 0.799 131 E CB -1.789 27.911 29.700 -0.000 0.000 0.748 131 E HN 0.990 9.350 8.360 -0.000 0.000 0.449 132 N N 0.050 118.750 118.700 -0.000 0.000 2.250 132 N HA 0.215 4.955 4.740 -0.000 0.000 0.181 132 N C 2.501 178.011 175.510 -0.000 0.000 1.017 132 N CA 2.513 55.563 53.050 -0.000 0.000 0.866 132 N CB -1.032 37.455 38.487 -0.000 0.000 0.985 132 N HN 0.907 9.287 8.380 -0.000 0.000 0.429 133 L N -0.272 120.951 121.223 -0.000 0.000 1.955 133 L HA 0.096 4.436 4.340 -0.000 0.000 0.213 133 L C 2.937 179.807 176.870 -0.000 0.000 1.072 133 L CA 3.282 58.122 54.840 -0.000 0.000 0.755 133 L CB -1.914 40.145 42.059 -0.000 0.000 0.888 133 L HN 0.841 9.071 8.230 -0.000 0.000 0.432 134 Q N -0.244 119.556 119.800 -0.000 0.000 1.864 134 Q HA 0.356 4.696 4.340 -0.000 0.000 0.219 134 Q C 2.186 178.186 176.000 -0.000 0.000 0.975 134 Q CA 1.952 57.755 55.803 -0.000 0.000 0.862 134 Q CB -1.448 27.290 28.738 -0.000 0.000 0.913 134 Q HN 1.657 9.927 8.270 -0.000 0.000 0.431 135 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