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 3ery_1_P DATA FIRST_RESID 1 DATA SEQUENCE QLSPFPFDL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 2 L N 1.368 122.586 121.223 -0.008 0.000 2.439 2 L HA 0.578 4.917 4.340 -0.002 0.000 0.261 2 L C 0.545 177.407 176.870 -0.015 0.000 1.153 2 L CA -0.541 54.292 54.840 -0.011 0.000 0.808 2 L CB 1.045 43.099 42.059 -0.008 0.000 1.126 2 L HN 0.827 nan 8.230 nan 0.000 0.460 3 S N 1.534 117.222 115.700 -0.020 0.000 2.593 3 S HA 0.368 4.837 4.470 -0.002 0.000 0.269 3 S C -1.955 172.628 174.600 -0.028 0.000 1.334 3 S CA -1.114 57.068 58.200 -0.029 0.000 1.015 3 S CB 0.369 63.546 63.200 -0.038 0.000 0.912 3 S HN 0.508 nan 8.310 nan 0.000 0.541 4 P HA 0.209 nan 4.420 nan 0.000 0.272 4 P C 0.145 177.427 177.300 -0.030 0.000 1.240 4 P CA -0.343 62.740 63.100 -0.028 0.000 0.791 4 P CB -0.175 31.504 31.700 -0.036 0.000 0.978 5 F N 1.113 121.061 119.950 -0.004 0.000 2.602 5 F HA 0.215 4.741 4.527 -0.002 0.000 0.385 5 F C -1.163 174.639 175.800 0.004 0.000 1.063 5 F CA -1.497 56.510 58.000 0.012 0.000 1.233 5 F CB -1.412 37.612 39.000 0.040 0.000 1.067 5 F HN 0.365 nan 8.300 nan 0.000 0.564 6 P HA 0.281 nan 4.420 nan 0.000 0.274 6 P C -0.137 177.237 177.300 0.123 0.000 1.231 6 P CA -0.034 63.045 63.100 -0.034 0.000 0.790 6 P CB 0.702 32.389 31.700 -0.022 0.000 0.951 7 F N 0.039 119.989 119.950 -0.000 0.000 2.485 7 F HA 0.018 4.545 4.527 -0.000 0.000 0.327 7 F C 1.515 177.315 175.800 -0.000 0.000 1.203 7 F CA -0.520 57.480 58.000 -0.000 0.000 1.295 7 F CB 0.376 39.376 39.000 -0.000 0.000 1.191 7 F HN 0.200 nan 8.300 nan 0.000 0.588 8 D N 1.381 121.888 120.400 0.180 0.000 2.341 8 D HA 0.200 4.839 4.640 -0.002 0.000 0.245 8 D C 0.163 176.509 176.300 0.077 0.000 1.106 8 D CA -0.262 53.792 54.000 0.090 0.000 0.905 8 D CB 1.175 41.999 40.800 0.039 0.000 1.202 8 D HN 0.031 nan 8.370 nan 0.000 0.426 9 L N 0.000 121.256 121.223 0.055 0.000 2.949 9 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 9 L CA 0.000 54.866 54.840 0.043 0.000 0.813 9 L CB 0.000 42.078 42.059 0.031 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502