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 3cvh_1_C DATA FIRST_RESID 1 DATA SEQUENCE SIINFEKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.036 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 2 I N 4.927 125.478 120.570 -0.031 0.000 2.696 2 I HA 0.360 4.530 4.170 -0.000 0.000 0.284 2 I C 0.663 176.681 176.117 -0.164 0.000 1.129 2 I CA -0.366 60.894 61.300 -0.068 0.000 1.410 2 I CB 0.435 38.444 38.000 0.015 0.000 1.399 2 I HN 0.764 nan 8.210 nan 0.000 0.579 3 I N 6.877 127.254 120.570 -0.321 0.000 2.836 3 I HA -0.046 4.123 4.170 -0.000 0.000 0.285 3 I C 0.382 176.217 176.117 -0.470 0.000 1.174 3 I CA -0.106 60.955 61.300 -0.398 0.000 1.405 3 I CB 0.167 37.873 38.000 -0.491 0.000 1.385 3 I HN 0.587 nan 8.210 nan 0.000 0.594 4 N N 6.367 124.901 118.700 -0.276 0.000 2.452 4 N HA 0.094 4.834 4.740 -0.000 0.000 0.266 4 N C -0.988 174.392 175.510 -0.216 0.000 1.175 4 N CA 0.187 53.136 53.050 -0.167 0.000 0.945 4 N CB 0.417 38.862 38.487 -0.069 0.000 1.063 4 N HN 0.275 nan 8.380 nan 0.000 0.472 5 F N 1.126 121.076 119.950 -0.000 0.000 2.429 5 F HA 0.053 4.580 4.527 -0.000 0.000 0.348 5 F C 1.336 177.136 175.800 -0.000 0.000 1.109 5 F CA -0.393 57.607 58.000 -0.000 0.000 1.232 5 F CB 0.570 39.571 39.000 -0.000 0.000 1.157 5 F HN 0.399 nan 8.300 nan 0.000 0.564 6 E N 2.922 123.237 120.200 0.191 0.000 2.374 6 E HA 0.178 4.528 4.350 -0.000 0.000 0.260 6 E C -0.907 175.758 176.600 0.109 0.000 1.101 6 E CA -0.713 55.752 56.400 0.109 0.000 0.907 6 E CB 0.572 30.318 29.700 0.077 0.000 1.014 6 E HN 0.474 nan 8.360 nan 0.000 0.427 7 K N 3.159 123.599 120.400 0.066 0.000 2.249 7 K HA 0.378 4.698 4.320 -0.000 0.000 0.280 7 K C -0.286 176.335 176.600 0.036 0.000 1.033 7 K CA -0.714 55.601 56.287 0.047 0.000 0.946 7 K CB 0.293 32.812 32.500 0.032 0.000 1.005 7 K HN 0.355 nan 8.250 nan 0.000 0.469 8 L N 0.000 121.238 121.223 0.025 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.850 54.840 0.017 0.000 0.813 8 L CB 0.000 42.065 42.059 0.009 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502