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_F 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 0.000 176.323 176.300 0.038 0.000 0.893 0 R CA 0.000 56.114 56.100 0.023 0.000 0.921 0 R CB 0.000 30.312 30.300 0.020 0.000 0.687 1 L N 3.623 124.869 121.223 0.037 0.000 2.483 1 L HA 0.139 4.479 4.340 -0.000 0.000 0.275 1 L C 0.229 177.160 176.870 0.102 0.000 1.220 1 L CA -0.219 54.657 54.840 0.061 0.000 0.833 1 L CB 0.095 42.176 42.059 0.037 0.000 1.102 1 L HN 0.601 nan 8.230 nan 0.000 0.490 2 Y N 3.031 123.322 120.300 -0.016 0.000 2.677 2 Y HA -0.091 4.458 4.550 -0.000 0.000 0.335 2 Y C 1.296 177.183 175.900 -0.021 0.000 1.162 2 Y CA -0.599 57.490 58.100 -0.018 0.000 1.483 2 Y CB 0.476 38.922 38.460 -0.022 0.000 1.209 2 Y HN 0.598 nan 8.280 nan 0.000 0.528 3 Q N 3.940 123.565 119.800 -0.292 0.000 2.096 3 Q HA -0.119 4.220 4.340 -0.000 0.000 0.197 3 Q C 0.234 175.936 176.000 -0.497 0.000 0.964 3 Q CA 0.824 56.446 55.803 -0.301 0.000 0.838 3 Q CB -0.660 27.980 28.738 -0.162 0.000 0.906 3 Q HN 0.719 nan 8.270 nan 0.000 0.444 4 N N 2.919 121.090 118.700 -0.882 0.000 2.454 4 N HA 0.065 4.805 4.740 -0.000 0.000 0.254 4 N C -2.237 172.920 175.510 -0.589 0.000 1.228 4 N CA -1.041 51.589 53.050 -0.700 0.000 0.900 4 N CB 0.598 38.719 38.487 -0.611 0.000 1.089 4 N HN -0.026 nan 8.380 nan 0.000 0.449 5 P HA -0.013 nan 4.420 nan 0.000 0.258 5 P C -0.399 176.826 177.300 -0.126 0.000 1.187 5 P CA 0.099 63.090 63.100 -0.180 0.000 0.767 5 P CB -0.093 31.534 31.700 -0.121 0.000 0.770 6 T N 1.064 115.559 114.554 -0.099 0.000 2.930 6 T HA 0.161 4.511 4.350 -0.000 0.000 0.306 6 T C 0.259 174.856 174.700 -0.171 0.000 1.045 6 T CA -0.369 61.717 62.100 -0.024 0.000 1.134 6 T CB -0.199 68.664 68.868 -0.008 0.000 0.961 6 T HN 0.192 nan 8.240 nan 0.000 0.545 7 T N 3.072 117.565 114.554 -0.102 0.000 2.909 7 T HA 0.357 4.707 4.350 -0.000 0.000 0.289 7 T C -0.295 174.316 174.700 -0.149 0.000 1.005 7 T CA -0.331 61.685 62.100 -0.138 0.000 1.084 7 T CB 0.178 69.039 68.868 -0.012 0.000 0.975 7 T HN 0.545 nan 8.240 nan 0.000 0.509 8 Y N 1.533 121.848 120.300 0.025 0.000 2.397 8 Y HA 0.195 4.745 4.550 0.000 0.000 0.335 8 Y C 1.317 177.227 175.900 0.016 0.000 1.213 8 Y CA -0.820 57.292 58.100 0.019 0.000 1.391 8 Y CB 0.172 38.640 38.460 0.014 0.000 1.293 8 Y HN 0.365 nan 8.280 nan 0.000 0.557 9 I N 0.000 120.680 120.570 0.184 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 0.077 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494