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 2kbs_1_B DATA FIRST_RESID 111 DATA SEQUENCE TPLEITEL 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 111 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 111 T C 0.000 174.700 174.700 -0.000 0.000 1.109 111 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 111 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 112 P HA 0.055 4.475 4.420 -0.000 0.000 0.267 112 P C -0.944 176.356 177.300 -0.000 0.000 1.201 112 P CA -0.251 62.849 63.100 -0.000 0.000 0.775 112 P CB 0.598 32.298 31.700 -0.000 0.000 0.854 113 L N 0.595 121.818 121.223 -0.000 0.000 2.418 113 L HA 0.132 4.472 4.340 -0.000 0.000 0.265 113 L C 0.477 177.347 176.870 -0.000 0.000 1.143 113 L CA -0.408 54.432 54.840 -0.000 0.000 0.809 113 L CB 0.331 42.390 42.059 -0.000 0.000 1.124 113 L HN -0.079 8.151 8.230 -0.000 0.000 0.456 114 E N 1.151 121.351 120.200 -0.000 0.000 2.415 114 E HA -0.101 4.249 4.350 -0.000 0.000 0.262 114 E C -0.862 175.738 176.600 -0.000 0.000 1.038 114 E CA 0.669 57.069 56.400 -0.000 0.000 0.921 114 E CB 0.618 30.318 29.700 -0.000 0.000 0.950 114 E HN 0.033 8.393 8.360 -0.000 0.000 0.438 115 I N 0.557 121.127 120.570 -0.000 0.000 2.865 115 I HA 0.278 4.448 4.170 -0.000 0.000 0.302 115 I C -0.477 175.640 176.117 -0.000 0.000 1.140 115 I CA -0.458 60.842 61.300 -0.000 0.000 1.021 115 I CB 1.889 39.889 38.000 -0.000 0.000 1.233 115 I HN 0.074 8.284 8.210 -0.000 0.000 0.427 116 T N 4.078 118.632 114.554 -0.000 0.000 2.900 116 T HA 0.200 4.550 4.350 -0.000 0.000 0.295 116 T C -1.276 173.424 174.700 -0.000 0.000 1.044 116 T CA -0.660 61.440 62.100 -0.000 0.000 0.995 116 T CB 1.635 70.503 68.868 -0.000 0.000 1.072 116 T HN 0.044 8.284 8.240 -0.000 0.000 0.473 117 E N 3.580 123.780 120.200 -0.000 0.000 2.156 117 E HA 0.226 4.576 4.350 -0.000 0.000 0.279 117 E C -1.078 175.522 176.600 -0.000 0.000 0.965 117 E CA -0.258 56.142 56.400 -0.000 0.000 0.789 117 E CB 0.665 30.365 29.700 -0.000 0.000 1.098 117 E HN 0.136 8.496 8.360 -0.000 0.000 0.397 118 L N 0.000 121.223 121.223 -0.000 0.000 2.949 118 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 118 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 118 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 118 L HN 0.000 8.230 8.230 -0.000 0.000 0.502