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 2z4j_1_B DATA FIRST_RESID 115 DATA SEQUENCE PSILKKILLE 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 115 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 115 P C 0.000 177.300 177.300 -0.000 0.000 0.000 115 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 115 P CB 0.000 31.700 31.700 -0.000 0.000 0.000 116 S N -0.443 115.257 115.700 -0.000 0.000 2.317 116 S HA 0.625 5.095 4.470 -0.000 0.000 0.208 116 S C -0.542 174.058 174.600 -0.000 0.000 0.849 116 S CA 0.219 58.419 58.200 -0.000 0.000 1.042 116 S CB -0.593 62.607 63.200 -0.000 0.000 1.316 116 S HN 0.793 9.103 8.310 -0.000 0.000 0.386 117 I N 3.301 123.871 120.570 -0.000 0.000 3.820 117 I HA -0.147 4.023 4.170 -0.000 0.000 0.294 117 I C 0.037 176.154 176.117 -0.000 0.000 0.468 117 I CA 0.496 61.796 61.300 -0.000 0.000 1.179 117 I CB -1.250 36.750 38.000 -0.000 0.000 3.788 117 I HN 0.536 8.746 8.210 -0.000 0.000 1.087 118 L N 2.440 123.663 121.223 -0.000 0.000 2.071 118 L HA 0.033 4.373 4.340 -0.000 0.000 0.201 118 L C 2.148 179.018 176.870 -0.000 0.000 1.076 118 L CA 2.879 57.719 54.840 -0.000 0.000 0.755 118 L CB -1.468 40.591 42.059 -0.000 0.000 0.915 118 L HN 0.433 8.663 8.230 -0.000 0.000 0.445 119 K N 0.510 120.910 120.400 -0.000 0.000 2.077 119 K HA -0.291 4.029 4.320 -0.000 0.000 0.213 119 K C 2.081 178.681 176.600 -0.000 0.000 1.051 119 K CA 2.712 58.999 56.287 -0.000 0.000 0.929 119 K CB -0.147 32.353 32.500 -0.000 0.000 0.715 119 K HN 0.587 8.837 8.250 -0.000 0.000 0.451 120 K N 0.346 120.746 120.400 -0.000 0.000 2.097 120 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 120 K C 1.857 178.457 176.600 -0.000 0.000 1.049 120 K CA 1.961 58.248 56.287 -0.000 0.000 0.933 120 K CB -0.366 32.134 32.500 -0.000 0.000 0.717 120 K HN 0.246 8.496 8.250 -0.000 0.000 0.442 121 I N 0.729 121.299 120.570 -0.000 0.000 2.614 121 I HA -0.161 4.009 4.170 -0.000 0.000 0.258 121 I C 2.203 178.320 176.117 -0.000 0.000 1.189 121 I CA 0.356 61.656 61.300 -0.000 0.000 1.462 121 I CB -0.285 37.715 38.000 -0.000 0.000 1.092 121 I HN 0.216 8.426 8.210 -0.000 0.000 0.442 122 L N 1.613 122.836 121.223 -0.000 0.000 2.116 122 L HA 0.078 4.418 4.340 -0.000 0.000 0.200 122 L C 1.637 178.507 176.870 -0.000 0.000 1.084 122 L CA 1.472 56.312 54.840 -0.000 0.000 0.766 122 L CB -0.674 41.385 42.059 -0.000 0.000 0.930 122 L HN 0.255 8.485 8.230 -0.000 0.000 0.453 123 L N -0.165 121.058 121.223 -0.000 0.000 2.697 123 L HA 0.246 4.586 4.340 -0.000 0.000 0.239 123 L C -0.073 176.797 176.870 -0.000 0.000 1.430 123 L CA 0.382 55.222 54.840 -0.000 0.000 1.193 123 L CB -0.284 41.775 42.059 -0.000 0.000 1.516 123 L HN 0.251 8.481 8.230 -0.000 0.000 0.439 124 E N 0.000 120.200 120.200 -0.000 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 124 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 124 E HN 0.000 8.360 8.360 -0.000 0.000 0.440