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 2iz2_1_B DATA FIRST_RESID 107 DATA SEQUENCE STLRALLTN 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 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S C 0.000 174.600 174.600 -0.000 0.000 1.055 107 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 107 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 108 T N 3.310 117.864 114.554 -0.000 0.000 2.867 108 T HA 0.192 4.542 4.350 -0.000 0.000 0.268 108 T C 1.638 176.338 174.700 -0.000 0.000 1.057 108 T CA 1.424 63.524 62.100 -0.000 0.000 1.136 108 T CB -0.523 68.344 68.868 -0.000 0.000 0.874 108 T HN 0.349 8.589 8.240 -0.000 0.000 0.466 109 L N 0.687 121.910 121.223 -0.000 0.000 1.943 109 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 109 L C 2.915 179.785 176.870 -0.000 0.000 1.074 109 L CA 1.568 56.408 54.840 -0.000 0.000 0.759 109 L CB -0.350 41.709 42.059 -0.000 0.000 0.888 109 L HN 0.149 8.379 8.230 -0.000 0.000 0.433 110 R N -0.348 120.152 120.500 -0.000 0.000 2.234 110 R HA -0.341 3.999 4.340 -0.000 0.000 0.241 110 R C 2.019 178.319 176.300 -0.000 0.000 1.115 110 R CA 2.097 58.197 56.100 -0.000 0.000 0.913 110 R CB -1.402 28.898 30.300 -0.000 0.000 0.911 110 R HN 0.594 8.864 8.270 -0.000 0.000 0.430 111 A N 1.038 123.858 122.820 -0.000 0.000 1.883 111 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 111 A C 2.540 180.124 177.584 -0.000 0.000 1.339 111 A CA 2.461 54.498 52.037 -0.000 0.000 0.692 111 A CB -1.078 17.922 19.000 -0.000 0.000 0.845 111 A HN 0.340 8.490 8.150 -0.000 0.000 0.467 112 L N -0.541 120.682 121.223 -0.000 0.000 2.042 112 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 112 L C 2.303 179.173 176.870 -0.000 0.000 1.076 112 L CA 1.699 56.539 54.840 -0.000 0.000 0.749 112 L CB -0.598 41.461 42.059 -0.000 0.000 0.893 112 L HN 0.670 8.900 8.230 -0.000 0.000 0.432 113 L N -5.029 116.194 121.223 -0.000 0.000 2.629 113 L HA 0.203 4.543 4.340 -0.000 0.000 0.230 113 L C 1.440 178.310 176.870 -0.000 0.000 1.151 113 L CA 0.081 54.921 54.840 -0.000 0.000 0.924 113 L CB -0.300 41.759 42.059 -0.000 0.000 1.137 113 L HN -0.021 8.209 8.230 -0.000 0.000 0.457 114 T N -1.102 113.452 114.554 -0.000 0.000 3.085 114 T HA 0.192 4.542 4.350 -0.000 0.000 0.241 114 T C 0.944 175.644 174.700 -0.000 0.000 0.988 114 T CA -0.129 61.971 62.100 -0.000 0.000 1.117 114 T CB 0.201 69.069 68.868 -0.000 0.000 0.978 114 T HN 0.283 8.523 8.240 -0.000 0.000 0.454 115 N N 0.000 118.700 118.700 -0.000 0.000 1.763 115 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 115 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 115 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 115 N HN 0.000 8.380 8.380 -0.000 0.000 0.667