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 3mgt_1_C DATA FIRST_RESID 1 DATA SEQUENCE KLYQNPTTYI 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 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.301 56.287 0.023 0.000 0.838 1 K CB 0.000 32.512 32.500 0.020 0.000 1.064 2 L N 2.616 123.861 121.223 0.036 0.000 2.506 2 L HA 0.065 4.405 4.340 0.000 0.000 0.281 2 L C 0.195 177.121 176.870 0.094 0.000 1.228 2 L CA 0.388 55.263 54.840 0.058 0.000 0.850 2 L CB -0.368 41.711 42.059 0.032 0.000 1.110 2 L HN 0.475 nan 8.230 nan 0.000 0.496 3 Y N 2.272 122.562 120.300 -0.016 0.000 2.597 3 Y HA 0.116 4.666 4.550 -0.000 0.000 0.336 3 Y C 0.342 176.229 175.900 -0.022 0.000 1.216 3 Y CA -0.296 57.793 58.100 -0.019 0.000 1.463 3 Y CB 0.371 38.819 38.460 -0.022 0.000 1.303 3 Y HN 0.644 nan 8.280 nan 0.000 0.576 4 Q N 6.035 125.466 119.800 -0.616 0.000 2.430 4 Q HA 0.266 4.606 4.340 0.000 0.000 0.245 4 Q C -1.378 174.096 176.000 -0.876 0.000 1.021 4 Q CA -0.577 54.897 55.803 -0.549 0.000 0.867 4 Q CB -0.088 28.468 28.738 -0.303 0.000 1.210 4 Q HN 0.691 nan 8.270 nan 0.000 0.487 5 N N 3.365 121.688 118.700 -0.629 0.000 2.456 5 N HA 0.366 5.106 4.740 0.000 0.000 0.296 5 N C -2.170 173.207 175.510 -0.223 0.000 1.102 5 N CA -1.740 51.047 53.050 -0.438 0.000 0.924 5 N CB 0.850 39.243 38.487 -0.158 0.000 1.186 5 N HN 0.253 nan 8.380 nan 0.000 0.492 6 P HA -0.125 nan 4.420 nan 0.000 0.215 6 P C 0.741 177.986 177.300 -0.091 0.000 1.153 6 P CA 1.848 64.890 63.100 -0.096 0.000 0.853 6 P CB 0.059 31.727 31.700 -0.054 0.000 0.788 7 T N -4.788 109.680 114.554 -0.143 0.000 2.864 7 T HA 0.493 4.843 4.350 0.000 0.000 0.276 7 T C -0.146 174.400 174.700 -0.256 0.000 1.006 7 T CA -0.546 61.431 62.100 -0.206 0.000 0.970 7 T CB 1.031 69.729 68.868 -0.282 0.000 1.420 7 T HN -0.119 nan 8.240 nan 0.000 0.601 8 T N 0.105 114.488 114.554 -0.286 0.000 2.841 8 T HA 0.600 4.950 4.350 0.000 0.000 0.283 8 T C -1.879 172.641 174.700 -0.300 0.000 1.000 8 T CA -0.628 61.349 62.100 -0.206 0.000 0.977 8 T CB 0.407 69.251 68.868 -0.040 0.000 0.979 8 T HN 0.497 nan 8.240 nan 0.000 0.446 9 Y N 3.949 124.265 120.300 0.026 0.000 2.420 9 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 9 Y C 1.075 176.985 175.900 0.017 0.000 1.094 9 Y CA -1.394 56.718 58.100 0.020 0.000 1.126 9 Y CB 0.778 39.246 38.460 0.015 0.000 1.217 9 Y HN 0.465 nan 8.280 nan 0.000 0.462 10 I N 0.000 120.685 120.570 0.191 0.000 2.984 10 I HA 0.000 4.170 4.170 0.000 0.000 0.288 10 I CA 0.000 61.364 61.300 0.107 0.000 1.566 10 I CB 0.000 38.050 38.000 0.083 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494