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_C 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 56.113 56.100 0.021 0.000 0.921 0 R CB 0.000 30.312 30.300 0.020 0.000 0.687 1 L N 3.752 124.996 121.223 0.034 0.000 2.483 1 L HA 0.179 4.518 4.340 -0.001 0.000 0.275 1 L C 0.364 177.291 176.870 0.096 0.000 1.220 1 L CA -0.203 54.671 54.840 0.057 0.000 0.833 1 L CB 0.126 42.206 42.059 0.035 0.000 1.102 1 L HN 0.612 nan 8.230 nan 0.000 0.490 2 Y N 2.756 123.046 120.300 -0.016 0.000 2.721 2 Y HA -0.086 4.465 4.550 0.001 0.000 0.329 2 Y C 1.198 177.085 175.900 -0.021 0.000 1.211 2 Y CA -0.504 57.584 58.100 -0.019 0.000 1.512 2 Y CB 0.524 38.970 38.460 -0.023 0.000 1.249 2 Y HN 0.570 nan 8.280 nan 0.000 0.549 3 Q N 3.329 122.884 119.800 -0.407 0.000 2.384 3 Q HA 0.018 4.357 4.340 -0.001 0.000 0.207 3 Q C -0.166 175.541 176.000 -0.488 0.000 0.904 3 Q CA 0.200 55.801 55.803 -0.337 0.000 0.933 3 Q CB -0.213 28.415 28.738 -0.183 0.000 1.077 3 Q HN 0.655 nan 8.270 nan 0.000 0.522 4 N N 3.286 121.403 118.700 -0.971 0.000 2.514 4 N HA 0.144 4.883 4.740 -0.001 0.000 0.277 4 N C -2.221 173.007 175.510 -0.470 0.000 1.126 4 N CA -1.366 51.272 53.050 -0.687 0.000 0.978 4 N CB 1.197 39.302 38.487 -0.636 0.000 1.106 4 N HN -0.032 nan 8.380 nan 0.000 0.461 5 P HA -0.056 nan 4.420 nan 0.000 0.256 5 P C -0.091 177.157 177.300 -0.086 0.000 1.189 5 P CA 0.089 63.107 63.100 -0.136 0.000 0.808 5 P CB -0.480 31.163 31.700 -0.096 0.000 0.793 6 T N 3.232 117.749 114.554 -0.061 0.000 2.831 6 T HA 0.049 4.399 4.350 -0.001 0.000 0.291 6 T C 0.282 174.873 174.700 -0.182 0.000 0.981 6 T CA 0.117 62.207 62.100 -0.017 0.000 1.174 6 T CB -0.571 68.292 68.868 -0.008 0.000 0.929 6 T HN 0.303 nan 8.240 nan 0.000 0.532 7 T N 5.600 120.094 114.554 -0.100 0.000 2.900 7 T HA 0.211 4.560 4.350 -0.001 0.000 0.307 7 T C -0.167 174.435 174.700 -0.164 0.000 1.065 7 T CA -0.007 62.017 62.100 -0.126 0.000 1.105 7 T CB 0.067 68.933 68.868 -0.002 0.000 0.979 7 T HN 0.563 nan 8.240 nan 0.000 0.544 8 Y N 0.956 121.271 120.300 0.025 0.000 2.301 8 Y HA 0.260 4.808 4.550 -0.002 0.000 0.328 8 Y C 1.256 177.165 175.900 0.015 0.000 1.242 8 Y CA -0.968 57.143 58.100 0.019 0.000 1.323 8 Y CB 0.264 38.733 38.460 0.014 0.000 1.266 8 Y HN 0.366 nan 8.280 nan 0.000 0.527 9 I N 0.000 120.680 120.570 0.183 0.000 2.984 9 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 9 I CA 0.000 61.362 61.300 0.103 0.000 1.566 9 I CB 0.000 38.047 38.000 0.078 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494