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 3oee_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 0.036 122.856 122.820 -0.000 0.000 1.729 120 A HA 0.912 5.232 4.320 -0.000 0.000 0.168 120 A C 2.242 179.826 177.584 -0.000 0.000 1.446 120 A CA 1.096 53.133 52.037 -0.000 0.000 2.617 120 A CB -0.814 18.186 19.000 -0.000 0.000 2.901 120 A HN 1.634 9.784 8.150 -0.000 0.000 1.227 121 A N -0.627 122.193 122.820 -0.000 0.000 1.909 121 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 121 A C 2.135 179.719 177.584 -0.000 0.000 1.223 121 A CA 4.046 56.083 52.037 -0.000 0.000 0.658 121 A CB -1.656 17.344 19.000 -0.000 0.000 0.831 121 A HN 1.609 9.759 8.150 -0.000 0.000 0.462 122 E N -0.841 119.359 120.200 -0.000 0.000 2.130 122 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 122 E C 2.329 178.929 176.600 -0.000 0.000 0.998 122 E CA 2.318 58.718 56.400 -0.000 0.000 0.806 122 E CB -1.335 28.365 29.700 -0.000 0.000 0.738 122 E HN 1.417 9.777 8.360 -0.000 0.000 0.459 123 A N 0.618 123.438 122.820 -0.000 0.000 2.093 123 A HA 0.116 4.436 4.320 -0.000 0.000 0.222 123 A C 2.732 180.316 177.584 -0.000 0.000 1.162 123 A CA 2.435 54.472 52.037 -0.000 0.000 0.655 123 A CB -0.626 18.374 19.000 -0.000 0.000 0.805 123 A HN 1.100 9.250 8.150 -0.000 0.000 0.461 124 A N -0.460 122.360 122.820 -0.000 0.000 1.970 124 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 124 A C 2.292 179.876 177.584 -0.000 0.000 1.170 124 A CA 1.455 53.492 52.037 -0.000 0.000 0.645 124 A CB -0.971 18.029 19.000 -0.000 0.000 0.816 124 A HN 1.211 9.361 8.150 -0.000 0.000 0.447 125 I N -0.953 119.617 120.570 -0.000 0.000 2.700 125 I HA 0.030 4.200 4.170 -0.000 0.000 0.261 125 I C 2.631 178.748 176.117 -0.000 0.000 1.219 125 I CA 2.428 63.728 61.300 -0.000 0.000 1.463 125 I CB -2.157 35.843 38.000 -0.000 0.000 1.092 125 I HN 0.663 8.873 8.210 -0.000 0.000 0.452 126 Q N -0.079 119.721 119.800 -0.000 0.000 2.172 126 Q HA 0.159 4.499 4.340 -0.000 0.000 0.200 126 Q C 2.434 178.434 176.000 -0.000 0.000 0.964 126 Q CA 2.192 57.995 55.803 -0.000 0.000 0.855 126 Q CB -1.274 27.464 28.738 -0.000 0.000 0.918 126 Q HN 1.562 9.832 8.270 -0.000 0.000 0.444 127 V N -0.259 119.655 119.914 -0.000 0.000 2.878 127 V HA 0.234 4.354 4.120 -0.000 0.000 0.250 127 V C 2.212 178.306 176.094 -0.000 0.000 1.075 127 V CA 1.945 64.245 62.300 -0.000 0.000 1.096 127 V CB -0.864 30.959 31.823 -0.000 0.000 0.724 127 V HN 0.632 8.822 8.190 -0.000 0.000 0.467 128 E N 0.122 120.322 120.200 -0.000 0.000 2.338 128 E HA 0.152 4.502 4.350 -0.000 0.000 0.197 128 E C 1.974 178.574 176.600 -0.000 0.000 1.007 128 E CA 1.953 58.353 56.400 -0.000 0.000 0.849 128 E CB -0.707 28.993 29.700 -0.000 0.000 0.774 128 E HN 1.332 9.692 8.360 -0.000 0.000 0.506 129 V N -0.793 119.121 119.914 -0.000 0.000 3.379 129 V HA 0.487 4.607 4.120 -0.000 0.000 0.249 129 V C 2.846 178.940 176.094 -0.000 0.000 1.184 129 V CA 1.270 63.570 62.300 -0.000 0.000 1.106 129 V CB -0.131 31.692 31.823 -0.000 0.000 0.826 129 V HN 0.642 8.832 8.190 -0.000 0.000 0.465 130 L N -0.060 121.163 121.223 -0.000 0.000 2.141 130 L HA 0.167 4.507 4.340 -0.000 0.000 0.209 130 L C 2.475 179.345 176.870 -0.000 0.000 1.094 130 L CA 3.046 57.886 54.840 -0.000 0.000 0.763 130 L CB -1.786 40.273 42.059 -0.000 0.000 0.908 130 L HN 0.721 8.951 8.230 -0.000 0.000 0.437 131 E N 0.318 120.518 120.200 -0.000 0.000 2.152 131 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 131 E C 2.067 178.667 176.600 -0.000 0.000 0.983 131 E CA 1.957 58.357 56.400 -0.000 0.000 0.818 131 E CB -1.689 28.011 29.700 -0.000 0.000 0.758 131 E HN 0.960 9.320 8.360 -0.000 0.000 0.467 132 N N 0.357 119.057 118.700 -0.000 0.000 2.080 132 N HA 0.101 4.841 4.740 -0.000 0.000 0.189 132 N C 2.611 178.121 175.510 -0.000 0.000 1.036 132 N CA 2.966 56.016 53.050 -0.000 0.000 0.846 132 N CB -1.317 37.170 38.487 -0.000 0.000 1.015 132 N HN 1.024 9.404 8.380 -0.000 0.000 0.423 133 L N -0.450 120.773 121.223 -0.000 0.000 2.011 133 L HA 0.024 4.364 4.340 -0.000 0.000 0.225 133 L C 2.687 179.557 176.870 -0.000 0.000 1.084 133 L CA 4.021 58.861 54.840 -0.000 0.000 0.791 133 L CB -2.000 40.059 42.059 -0.000 0.000 0.898 133 L HN 1.022 9.252 8.230 -0.000 0.000 0.440 134 Q N -1.429 118.371 119.800 -0.000 0.000 3.050 134 Q HA 0.701 5.041 4.340 -0.000 0.000 0.256 134 Q C 1.867 177.867 176.000 -0.000 0.000 1.161 134 Q CA 1.154 56.957 55.803 -0.000 0.000 0.329 134 Q CB -1.193 27.545 28.738 -0.000 0.000 5.721 134 Q HN 1.826 10.096 8.270 -0.000 0.000 0.326 135 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