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 3cfv_1_F DATA FIRST_RESID 28 DATA SEQUENCE GITKPAIRRL ARRG 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 28 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 28 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 28 G C 0.000 174.900 174.900 -0.000 0.000 0.946 28 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 29 I N 0.744 121.314 120.570 -0.000 0.000 2.729 29 I HA 0.285 4.455 4.170 -0.000 0.000 0.256 29 I C 2.104 178.221 176.117 -0.000 0.000 1.115 29 I CA 1.651 62.951 61.300 -0.000 0.000 1.446 29 I CB 0.041 38.041 38.000 -0.000 0.000 1.176 29 I HN 0.653 8.863 8.210 -0.000 0.000 0.446 30 T N -1.627 112.927 114.554 -0.000 0.000 5.723 30 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 30 T C 1.397 176.097 174.700 -0.000 0.000 2.203 30 T CA 1.127 63.227 62.100 -0.000 0.000 3.766 30 T CB -0.816 68.052 68.868 -0.000 0.000 0.565 30 T HN 0.140 8.380 8.240 -0.000 0.000 0.741 31 K N 0.587 120.987 120.400 -0.000 0.000 2.063 31 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 31 K C -1.060 175.540 176.600 -0.000 0.000 1.039 31 K CA 1.098 57.385 56.287 -0.000 0.000 0.957 31 K CB -0.338 32.162 32.500 -0.000 0.000 0.764 31 K HN 0.333 8.583 8.250 -0.000 0.000 0.447 32 P HA -0.181 4.239 4.420 -0.000 0.000 0.215 32 P C 1.055 178.355 177.300 -0.000 0.000 1.153 32 P CA 1.676 64.776 63.100 -0.000 0.000 0.853 32 P CB 0.057 31.757 31.700 -0.000 0.000 0.788 33 A N -0.174 122.646 122.820 -0.000 0.000 1.898 33 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 33 A C 2.413 179.997 177.584 -0.000 0.000 1.181 33 A CA 1.177 53.214 52.037 -0.000 0.000 0.620 33 A CB -1.460 17.540 19.000 -0.000 0.000 0.819 33 A HN 0.095 8.245 8.150 -0.000 0.000 0.442 34 I N -0.779 119.791 120.570 -0.000 0.000 2.226 34 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 34 I C 2.697 178.814 176.117 -0.000 0.000 1.100 34 I CA 1.252 62.551 61.300 -0.000 0.000 1.374 34 I CB -0.310 37.690 38.000 -0.000 0.000 1.057 34 I HN 0.307 8.517 8.210 -0.000 0.000 0.413 35 R N 0.040 120.540 120.500 -0.000 0.000 2.148 35 R HA -0.142 4.198 4.340 -0.000 0.000 0.227 35 R C 2.361 178.661 176.300 -0.000 0.000 1.103 35 R CA 0.875 56.975 56.100 -0.000 0.000 0.983 35 R CB -0.273 30.027 30.300 -0.000 0.000 0.874 35 R HN 0.333 8.603 8.270 -0.000 0.000 0.451 36 R N 0.661 121.161 120.500 -0.000 0.000 2.075 36 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 36 R C 2.168 178.468 176.300 -0.000 0.000 1.114 36 R CA 0.841 56.941 56.100 -0.000 0.000 0.972 36 R CB -0.174 30.126 30.300 -0.000 0.000 0.869 36 R HN 0.086 8.356 8.270 -0.000 0.000 0.437 37 L N 0.732 121.955 121.223 -0.000 0.000 2.083 37 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 37 L C 2.140 179.010 176.870 -0.000 0.000 1.083 37 L CA 2.010 56.850 54.840 -0.000 0.000 0.752 37 L CB -0.524 41.535 42.059 -0.000 0.000 0.899 37 L HN 0.231 8.461 8.230 -0.000 0.000 0.433 38 A N -0.345 122.475 122.820 -0.000 0.000 1.972 38 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 38 A C 2.347 179.931 177.584 -0.000 0.000 1.169 38 A CA 1.744 53.781 52.037 -0.000 0.000 0.635 38 A CB -0.498 18.502 19.000 -0.000 0.000 0.810 38 A HN 0.548 8.698 8.150 -0.000 0.000 0.446 39 R N -1.174 119.326 120.500 -0.000 0.000 2.240 39 R HA 0.100 4.440 4.340 -0.000 0.000 0.203 39 R C 1.660 177.960 176.300 -0.000 0.000 1.011 39 R CA 0.746 56.846 56.100 -0.000 0.000 1.007 39 R CB -0.038 30.262 30.300 -0.000 0.000 0.911 39 R HN 0.393 8.663 8.270 -0.000 0.000 0.468 40 R N 0.275 120.775 120.500 -0.000 0.000 2.334 40 R HA 0.159 4.499 4.340 -0.000 0.000 0.216 40 R C 0.469 176.769 176.300 -0.000 0.000 0.905 40 R CA 0.377 56.477 56.100 -0.000 0.000 1.064 40 R CB 0.895 31.195 30.300 -0.000 0.000 1.046 40 R HN 0.250 8.521 8.270 -0.000 0.000 0.508 41 G N 0.000 108.800 108.800 -0.000 0.000 5.446 41 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 41 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 41 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 41 G HN 0.000 8.290 8.290 -0.000 0.000 0.925