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 3mgo_1_L DATA FIRST_RESID 0 DATA SEQUENCE RLYQNPTTYI 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.322 176.300 0.036 0.000 0.893 0 R CA 0.000 56.112 56.100 0.021 0.000 0.921 0 R CB 0.000 30.312 30.300 0.019 0.000 0.687 1 L N 3.805 125.049 121.223 0.034 0.000 2.483 1 L HA 0.203 4.543 4.340 0.000 0.000 0.275 1 L C 0.332 177.258 176.870 0.094 0.000 1.220 1 L CA -0.263 54.611 54.840 0.056 0.000 0.833 1 L CB 0.150 42.229 42.059 0.034 0.000 1.102 1 L HN 0.626 nan 8.230 nan 0.000 0.490 2 Y N 2.902 123.193 120.300 -0.016 0.000 2.729 2 Y HA -0.095 4.455 4.550 -0.000 0.000 0.331 2 Y C 1.216 177.103 175.900 -0.021 0.000 1.208 2 Y CA -0.529 57.559 58.100 -0.019 0.000 1.521 2 Y CB 0.477 38.923 38.460 -0.023 0.000 1.233 2 Y HN 0.562 nan 8.280 nan 0.000 0.539 3 Q N 3.340 122.897 119.800 -0.405 0.000 2.392 3 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 3 Q C -0.293 175.419 176.000 -0.479 0.000 0.917 3 Q CA 0.195 55.798 55.803 -0.334 0.000 0.939 3 Q CB -0.145 28.484 28.738 -0.181 0.000 1.063 3 Q HN 0.638 nan 8.270 nan 0.000 0.516 4 N N 3.005 121.123 118.700 -0.970 0.000 2.479 4 N HA 0.180 4.921 4.740 0.000 0.000 0.285 4 N C -2.301 172.946 175.510 -0.437 0.000 1.075 4 N CA -1.556 51.091 53.050 -0.672 0.000 0.967 4 N CB 1.435 39.537 38.487 -0.641 0.000 1.137 4 N HN -0.061 nan 8.380 nan 0.000 0.472 5 P HA -0.051 nan 4.420 nan 0.000 0.254 5 P C -0.011 177.234 177.300 -0.092 0.000 1.186 5 P CA 0.079 63.100 63.100 -0.132 0.000 0.868 5 P CB -0.628 31.015 31.700 -0.094 0.000 0.856 6 T N 3.200 117.718 114.554 -0.060 0.000 2.866 6 T HA 0.023 4.373 4.350 0.000 0.000 0.293 6 T C 0.282 174.874 174.700 -0.179 0.000 1.005 6 T CA 0.243 62.335 62.100 -0.013 0.000 1.162 6 T CB -0.464 68.403 68.868 -0.001 0.000 0.968 6 T HN 0.293 nan 8.240 nan 0.000 0.530 7 T N 5.595 120.091 114.554 -0.097 0.000 2.898 7 T HA 0.240 4.590 4.350 0.000 0.000 0.301 7 T C -0.184 174.424 174.700 -0.153 0.000 1.049 7 T CA -0.041 61.987 62.100 -0.119 0.000 1.095 7 T CB 0.080 68.950 68.868 0.002 0.000 0.976 7 T HN 0.556 nan 8.240 nan 0.000 0.539 8 Y N 1.196 121.511 120.300 0.025 0.000 2.326 8 Y HA 0.228 4.779 4.550 0.001 0.000 0.333 8 Y C 1.303 177.212 175.900 0.015 0.000 1.240 8 Y CA -0.871 57.241 58.100 0.019 0.000 1.365 8 Y CB 0.250 38.719 38.460 0.014 0.000 1.289 8 Y HN 0.368 nan 8.280 nan 0.000 0.548 9 I N 0.000 120.679 120.570 0.182 0.000 2.984 9 I HA 0.000 4.170 4.170 0.000 0.000 0.288 9 I CA 0.000 61.361 61.300 0.103 0.000 1.566 9 I CB 0.000 38.046 38.000 0.077 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494