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 1f96_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKDTGIQVDR DLDGKSHK 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 2.552 122.952 120.400 0.000 0.000 2.557 2 K HA 0.234 4.554 4.320 0.000 0.000 0.257 2 K C -1.829 174.771 176.600 0.000 0.000 0.933 2 K CA -0.689 55.598 56.287 0.000 0.000 0.820 2 K CB 2.470 34.970 32.500 0.000 0.000 1.330 2 K HN 0.235 8.485 8.250 0.000 0.000 0.432 3 D N 2.775 123.175 120.400 0.000 0.000 2.343 3 D HA -0.015 4.625 4.640 0.000 0.000 0.255 3 D C -0.140 176.161 176.300 0.000 0.000 1.187 3 D CA -0.121 53.879 54.000 0.000 0.000 0.875 3 D CB 0.276 41.076 40.800 0.000 0.000 1.136 3 D HN 0.022 8.392 8.370 0.000 0.000 0.469 4 T N 2.174 116.728 114.554 0.000 0.000 2.919 4 T HA -0.023 4.327 4.350 0.000 0.000 0.302 4 T C 0.378 175.078 174.700 0.000 0.000 1.031 4 T CA 0.467 62.568 62.100 0.000 0.000 1.127 4 T CB 0.889 69.757 68.868 0.000 0.000 0.952 4 T HN 0.206 8.446 8.240 0.000 0.000 0.540 5 G N 4.384 113.184 108.800 0.000 0.000 2.662 5 G HA2 0.346 4.306 3.960 0.000 0.000 0.302 5 G HA3 0.346 4.306 3.960 0.000 0.000 0.302 5 G C -1.921 172.979 174.900 0.000 0.000 1.389 5 G CA -0.152 44.948 45.100 0.000 0.000 0.998 5 G HN 0.038 8.328 8.290 0.000 0.000 0.502 6 I N -1.756 118.814 120.570 0.000 0.000 3.263 6 I HA 0.450 4.621 4.170 0.000 0.000 0.314 6 I C -2.033 174.084 176.117 -0.000 0.000 1.269 6 I CA -1.373 59.927 61.300 0.000 0.000 0.942 6 I CB 2.372 40.373 38.000 0.000 0.000 1.305 6 I HN -0.138 8.071 8.210 -0.000 0.000 0.474 7 Q N 1.461 121.261 119.800 -0.000 0.000 3.976 7 Q HA 0.155 4.494 4.340 -0.001 0.000 0.198 7 Q C -2.179 173.821 176.000 -0.001 0.000 0.817 7 Q CA -0.494 55.309 55.803 -0.001 0.000 0.819 7 Q CB 1.077 29.815 28.738 -0.001 0.000 1.556 7 Q HN 0.189 8.459 8.270 -0.000 0.000 0.416 8 V N 1.442 121.356 119.914 -0.000 0.000 2.585 8 V HA -0.067 4.053 4.120 -0.000 0.000 0.296 8 V C -0.723 175.370 176.094 -0.001 0.000 1.035 8 V CA 1.611 63.910 62.300 -0.000 0.000 1.084 8 V CB 0.123 31.946 31.823 -0.000 0.000 0.953 8 V HN -0.077 8.113 8.190 -0.000 0.000 0.483 9 D N 5.633 126.032 120.400 -0.001 0.000 0.000 9 D HA 0.120 4.758 4.640 -0.003 0.000 0.000 9 D C -2.088 174.211 176.300 -0.003 0.000 0.000 9 D CA -0.418 nan 54.000 nan 0.000 0.000 9 D CB 1.781 42.580 40.800 -0.003 0.000 0.000 9 D HN -0.078 8.292 8.370 -0.001 0.000 0.000 10 R N -1.691 118.808 120.500 -0.002 0.000 2.575 10 R HA 0.366 4.704 4.340 -0.003 0.000 0.293 10 R C -0.542 175.756 176.300 -0.003 0.000 0.983 10 R CA -0.474 55.625 56.100 -0.002 0.000 0.887 10 R CB 1.442 31.742 30.300 0.000 0.000 1.184 10 R HN 0.048 8.317 8.270 -0.002 0.000 0.445 11 D N 5.950 126.346 120.400 -0.006 0.000 2.934 11 D HA 0.121 4.754 4.640 -0.011 0.000 0.237 11 D C 0.184 176.482 176.300 -0.003 0.000 1.158 11 D CA 0.023 54.016 54.000 -0.011 0.000 0.971 11 D CB -1.702 39.084 40.800 -0.022 0.000 1.123 11 D HN 0.556 8.922 8.370 -0.007 0.000 0.467 12 L N -1.281 119.944 121.223 0.004 0.000 2.103 12 L HA -0.436 3.912 4.340 0.014 0.000 0.215 12 L C -0.339 176.546 176.870 0.025 0.000 1.080 12 L CA 2.534 57.382 54.840 0.013 0.000 0.764 12 L CB 0.090 42.157 42.059 0.013 0.000 0.890 12 L HN -0.517 7.634 8.230 0.002 0.080 0.435 13 D N -6.661 113.752 120.400 0.022 0.000 2.977 13 D HA 0.135 4.818 4.640 0.071 0.000 0.220 13 D C -1.317 174.983 176.300 0.001 0.000 1.267 13 D CA -0.178 53.849 54.000 0.045 0.000 0.884 13 D CB 3.177 44.019 40.800 0.069 0.000 1.667 13 D HN -0.876 7.482 8.370 0.010 0.017 0.536 14 G N 0.695 109.454 108.800 -0.070 0.000 2.539 14 G HA2 0.100 4.003 3.960 -0.096 0.000 0.138 14 G HA3 0.100 3.982 3.960 -0.129 0.000 0.138 14 G C -1.549 173.050 174.900 -0.503 0.000 1.148 14 G CA 0.552 45.548 45.100 -0.173 0.000 1.057 14 G HN -0.233 8.021 8.290 -0.060 0.000 0.511 15 K N 0.851 121.036 120.400 -0.357 0.000 2.026 15 K HA -0.264 3.809 4.320 -0.413 0.000 0.208 15 K C 1.011 177.318 176.600 -0.489 0.000 1.048 15 K CA 2.710 58.764 56.287 -0.388 0.000 0.929 15 K CB 0.050 32.449 32.500 -0.168 0.000 0.713 15 K HN 0.371 8.495 8.250 -0.210 0.000 0.439 16 S N -2.384 113.142 115.700 -0.290 0.000 2.406 16 S HA -0.170 4.253 4.470 -0.079 0.000 0.228 16 S C -1.049 173.514 174.600 -0.061 0.000 1.020 16 S CA 1.072 59.190 58.200 -0.136 0.000 0.965 16 S CB 0.526 63.688 63.200 -0.062 0.000 0.798 16 S HN -0.043 8.133 8.310 -0.222 0.000 0.488 17 H N -2.354 116.716 119.070 -0.000 0.000 4.280 17 H HA -0.223 4.333 4.556 -0.000 0.000 0.273 17 H C -1.583 173.745 175.328 -0.000 0.000 0.628 17 H CA 0.980 57.028 56.048 -0.000 0.000 0.758 17 H CB -0.998 28.764 29.762 -0.000 0.000 1.166 17 H HN -0.133 7.853 8.280 -0.313 0.105 0.310 18 K N 0.000 120.474 120.400 0.123 0.000 0.000 18 K HA 0.000 4.358 4.320 0.064 0.000 0.000 18 K CA 0.000 56.326 56.287 0.066 0.000 0.000 18 K CB 0.000 32.523 32.500 0.038 0.000 0.000 18 K HN 0.000 8.333 8.250 0.139 0.000 0.000