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_I 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 0.037 0.000 0.893 0 R CA 0.000 56.113 56.100 0.022 0.000 0.921 0 R CB 0.000 30.309 30.300 0.016 0.000 0.687 1 L N 1.735 122.980 121.223 0.036 0.000 2.482 1 L HA 0.160 4.500 4.340 0.000 0.000 0.273 1 L C 0.144 177.073 176.870 0.098 0.000 1.228 1 L CA -0.528 54.348 54.840 0.060 0.000 0.827 1 L CB 0.035 42.117 42.059 0.039 0.000 1.099 1 L HN 0.537 nan 8.230 nan 0.000 0.494 2 Y N 2.724 123.015 120.300 -0.015 0.000 2.677 2 Y HA -0.088 4.462 4.550 -0.000 0.000 0.335 2 Y C 1.305 177.193 175.900 -0.021 0.000 1.162 2 Y CA -0.599 57.490 58.100 -0.018 0.000 1.483 2 Y CB 0.466 38.913 38.460 -0.021 0.000 1.209 2 Y HN 0.592 nan 8.280 nan 0.000 0.528 3 Q N 3.791 123.394 119.800 -0.328 0.000 2.137 3 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 3 Q C 0.175 175.877 176.000 -0.498 0.000 0.960 3 Q CA 0.797 56.411 55.803 -0.315 0.000 0.847 3 Q CB -0.620 28.011 28.738 -0.179 0.000 0.915 3 Q HN 0.707 nan 8.270 nan 0.000 0.448 4 N N 3.503 121.653 118.700 -0.916 0.000 2.458 4 N HA 0.047 4.787 4.740 0.000 0.000 0.258 4 N C -2.123 173.066 175.510 -0.534 0.000 1.219 4 N CA -0.991 51.637 53.050 -0.703 0.000 0.902 4 N CB 0.733 38.829 38.487 -0.652 0.000 1.076 4 N HN 0.059 nan 8.380 nan 0.000 0.455 5 P HA -0.032 nan 4.420 nan 0.000 0.258 5 P C -0.064 177.168 177.300 -0.113 0.000 1.214 5 P CA -0.053 62.950 63.100 -0.161 0.000 0.872 5 P CB -0.773 30.859 31.700 -0.114 0.000 0.890 6 T N 1.561 116.070 114.554 -0.076 0.000 2.946 6 T HA 0.072 4.423 4.350 0.000 0.000 0.312 6 T C 0.373 174.977 174.700 -0.160 0.000 1.066 6 T CA -0.139 61.960 62.100 -0.002 0.000 1.138 6 T CB -0.381 68.497 68.868 0.016 0.000 1.014 6 T HN 0.290 nan 8.240 nan 0.000 0.544 7 T N 2.636 117.130 114.554 -0.101 0.000 2.899 7 T HA 0.377 4.727 4.350 0.000 0.000 0.284 7 T C -0.332 174.266 174.700 -0.169 0.000 1.004 7 T CA -0.416 61.595 62.100 -0.148 0.000 1.043 7 T CB 0.237 69.093 68.868 -0.019 0.000 1.013 7 T HN 0.564 nan 8.240 nan 0.000 0.518 8 Y N 0.830 121.145 120.300 0.025 0.000 2.304 8 Y HA 0.284 4.834 4.550 0.000 0.000 0.327 8 Y C 1.228 177.137 175.900 0.016 0.000 1.209 8 Y CA -1.020 57.091 58.100 0.019 0.000 1.299 8 Y CB 0.229 38.697 38.460 0.014 0.000 1.249 8 Y HN 0.367 nan 8.280 nan 0.000 0.519 9 I N 0.000 120.682 120.570 0.186 0.000 2.984 9 I HA 0.000 4.170 4.170 0.000 0.000 0.288 9 I CA 0.000 61.362 61.300 0.104 0.000 1.566 9 I CB 0.000 38.046 38.000 0.076 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494