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 1kj3_1_P DATA FIRST_RESID 1 DATA SEQUENCE KVITFIDL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.586 176.600 -0.023 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 1 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 2 V N 4.148 124.050 119.914 -0.019 0.000 2.881 2 V HA 0.343 4.463 4.120 -0.001 0.000 0.303 2 V C 0.427 176.441 176.094 -0.134 0.000 1.070 2 V CA -0.371 61.907 62.300 -0.037 0.000 1.074 2 V CB 0.937 32.781 31.823 0.035 0.000 1.012 2 V HN 0.705 nan 8.190 nan 0.000 0.482 3 I N 3.840 124.250 120.570 -0.268 0.000 2.945 3 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 3 I C 0.470 176.236 176.117 -0.585 0.000 1.093 3 I CA -0.081 60.985 61.300 -0.390 0.000 1.336 3 I CB 1.454 39.186 38.000 -0.447 0.000 1.435 3 I HN 0.645 nan 8.210 nan 0.000 0.593 4 T N 6.308 120.612 114.554 -0.417 0.000 2.749 4 T HA 0.334 4.683 4.350 -0.001 0.000 0.295 4 T C -0.542 173.934 174.700 -0.374 0.000 0.936 4 T CA -0.065 61.855 62.100 -0.300 0.000 1.060 4 T CB -0.092 68.697 68.868 -0.132 0.000 0.904 4 T HN 0.178 nan 8.240 nan 0.000 0.500 5 F N 3.981 123.931 119.950 -0.000 0.000 2.384 5 F HA 0.497 5.024 4.527 -0.000 0.000 0.338 5 F C 0.903 176.703 175.800 -0.000 0.000 1.103 5 F CA -1.175 56.825 58.000 -0.000 0.000 1.157 5 F CB 0.383 39.383 39.000 -0.000 0.000 1.167 5 F HN 0.462 nan 8.300 nan 0.000 0.529 6 I N -1.737 118.937 120.570 0.172 0.000 3.474 6 I HA 0.595 4.764 4.170 -0.001 0.000 0.294 6 I C -0.625 175.548 176.117 0.093 0.000 1.185 6 I CA -1.091 60.267 61.300 0.096 0.000 1.003 6 I CB 0.826 38.859 38.000 0.055 0.000 1.327 6 I HN 0.220 nan 8.210 nan 0.000 0.541 7 D N 2.008 122.442 120.400 0.057 0.000 2.302 7 D HA 0.456 5.095 4.640 -0.001 0.000 0.248 7 D C 0.023 176.344 176.300 0.034 0.000 1.094 7 D CA -0.103 53.922 54.000 0.041 0.000 0.897 7 D CB 1.391 42.208 40.800 0.028 0.000 1.200 7 D HN 0.399 nan 8.370 nan 0.000 0.429 8 L N 0.000 121.238 121.223 0.025 0.000 2.949 8 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 8 L CA 0.000 54.850 54.840 0.017 0.000 0.813 8 L CB 0.000 42.063 42.059 0.007 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502