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 2ifz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDKRcAW Rc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.921 174.900 0.035 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 c N 5.116 123.719 118.600 0.005 0.000 2.185 2 c HA 0.393 4.909 4.570 -0.090 0.000 0.357 2 c C -0.300 173.728 174.090 -0.103 0.000 1.053 2 c CA -0.969 55.328 56.329 -0.053 0.000 1.552 2 c CB -2.482 40.020 42.510 -0.012 0.000 1.679 2 c HN -0.083 8.151 8.230 0.007 0.000 0.453 3 c N 5.602 124.126 118.600 -0.127 0.000 2.536 3 c HA 0.277 4.793 4.570 -0.091 0.000 0.396 3 c C 0.668 174.651 174.090 -0.179 0.000 1.279 3 c CA -2.432 53.824 56.329 -0.122 0.000 2.148 3 c CB 1.757 44.214 42.510 -0.089 0.000 2.584 3 c HN 0.095 8.256 8.230 -0.116 0.000 0.579 4 S N 3.539 119.156 115.700 -0.139 0.000 4.085 4 S HA -0.021 4.471 4.470 -0.197 -0.140 0.189 4 S C -1.007 173.521 174.600 -0.119 0.000 1.392 4 S CA 0.629 58.742 58.200 -0.144 0.000 0.972 4 S CB -1.585 61.552 63.200 -0.104 0.000 1.482 4 S HN 0.423 8.671 8.310 -0.104 0.000 0.446 5 D N 1.680 121.997 120.400 -0.137 0.000 2.623 5 D HA 0.039 4.631 4.640 -0.080 0.000 0.241 5 D C -0.883 175.357 176.300 -0.100 0.000 1.241 5 D CA -0.153 53.789 54.000 -0.096 0.000 0.788 5 D CB 2.187 42.946 40.800 -0.068 0.000 1.413 5 D HN -0.510 7.664 8.370 -0.186 0.084 0.429 6 K N 1.906 122.271 120.400 -0.059 0.000 1.985 6 K HA -0.188 4.235 4.320 -0.036 -0.124 0.210 6 K C 0.984 177.578 176.600 -0.011 0.000 1.047 6 K CA 1.920 58.188 56.287 -0.032 0.000 0.932 6 K CB 0.220 32.712 32.500 -0.013 0.000 0.716 6 K HN 0.320 8.541 8.250 -0.048 0.000 0.439 7 R N -3.559 116.937 120.500 -0.007 0.000 2.140 7 R HA -0.099 4.256 4.340 0.025 0.000 0.213 7 R C 2.529 178.835 176.300 0.010 0.000 1.059 7 R CA 1.817 57.923 56.100 0.009 0.000 1.000 7 R CB 0.315 30.619 30.300 0.008 0.000 0.910 7 R HN -0.273 8.095 8.270 -0.014 -0.107 0.455 8 c N -2.379 116.215 118.600 -0.010 0.000 2.413 8 c HA -0.045 4.527 4.570 0.004 0.000 0.276 8 c C 0.746 174.837 174.090 0.001 0.000 1.236 8 c CA 0.699 57.023 56.329 -0.009 0.000 1.735 8 c CB -0.640 41.853 42.510 -0.027 0.000 2.031 8 c HN -0.300 8.077 8.230 -0.022 -0.160 0.474 9 A N 0.825 123.621 122.820 -0.039 0.000 2.876 9 A HA 0.400 4.795 4.320 0.125 0.000 0.309 9 A C -1.387 176.097 177.584 -0.166 0.000 1.168 9 A CA -0.782 51.236 52.037 -0.031 0.000 0.762 9 A CB -0.285 18.649 19.000 -0.110 0.000 1.262 9 A HN -0.270 7.834 8.150 -0.077 0.000 0.435 10 W N 0.823 122.123 121.300 -0.000 0.000 2.113 10 W HA -0.523 4.137 4.660 -0.000 0.000 0.308 10 W C -1.783 174.736 176.519 -0.000 0.000 1.855 10 W CA 2.115 59.460 57.345 -0.000 0.000 2.079 10 W CB -1.873 27.587 29.460 -0.000 0.000 0.935 10 W HN 0.180 8.514 8.180 0.256 0.000 0.453 11 R N 2.702 123.093 120.500 -0.181 0.000 3.033 11 R HA 0.305 4.669 4.340 -0.296 -0.201 0.236 11 R C -1.013 174.806 176.300 -0.802 0.000 1.774 11 R CA -0.767 55.123 56.100 -0.350 0.000 1.401 11 R CB 0.936 31.181 30.300 -0.093 0.000 1.539 11 R HN -0.350 7.492 8.270 -0.714 0.000 0.618 12 c N 0.000 117.976 118.600 -1.040 0.000 2.653 12 c HA 0.000 3.461 4.570 -1.849 0.000 0.325 12 c CA 0.000 55.619 56.329 -1.184 0.000 1.963 12 c CB 0.000 41.863 42.510 -1.078 0.000 2.134 12 c HN 0.000 7.696 8.230 -0.890 0.000 0.568