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 3bya_1_B DATA FIRST_RESID 875 DATA SEQUENCE KKKATFRAIT STLASSFKRR 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 875 K HA 0.000 nan 4.320 nan 0.000 0.191 875 K C 0.000 176.623 176.600 0.039 0.000 0.988 875 K CA 0.000 56.302 56.287 0.025 0.000 0.838 875 K CB 0.000 32.511 32.500 0.018 0.000 1.064 876 K N 2.437 122.860 120.400 0.039 0.000 2.699 876 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 876 K C 1.243 177.907 176.600 0.106 0.000 1.008 876 K CA 0.441 56.757 56.287 0.049 0.000 1.100 876 K CB -0.061 32.450 32.500 0.018 0.000 0.878 876 K HN 0.221 nan 8.250 nan 0.000 0.496 877 K N 1.065 121.534 120.400 0.116 0.000 2.148 877 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 877 K C 1.982 178.653 176.600 0.118 0.000 1.050 877 K CA 1.098 57.478 56.287 0.156 0.000 0.942 877 K CB -0.017 32.540 32.500 0.096 0.000 0.724 877 K HN 0.220 nan 8.250 nan 0.000 0.446 878 A N 0.441 123.307 122.820 0.076 0.000 1.908 878 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 878 A C 2.179 179.808 177.584 0.075 0.000 1.181 878 A CA 2.281 54.352 52.037 0.057 0.000 0.627 878 A CB -1.075 17.948 19.000 0.037 0.000 0.818 878 A HN 0.411 nan 8.150 nan 0.000 0.445 879 T N -0.940 113.666 114.554 0.087 0.000 2.777 879 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 879 T C 1.647 176.445 174.700 0.163 0.000 1.040 879 T CA 1.334 63.485 62.100 0.086 0.000 1.141 879 T CB -0.338 68.559 68.868 0.049 0.000 0.868 879 T HN 0.401 nan 8.240 nan 0.000 0.444 880 F N 2.513 122.465 119.950 0.003 0.000 2.146 880 F HA 0.043 4.571 4.527 0.002 0.000 0.298 880 F C 2.316 178.120 175.800 0.006 0.000 1.096 880 F CA 0.875 58.878 58.000 0.005 0.000 1.275 880 F CB -0.501 38.504 39.000 0.007 0.000 1.008 880 F HN 0.023 nan 8.300 nan 0.000 0.480 881 R N -0.155 120.429 120.500 0.140 0.000 2.081 881 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 881 R C 2.361 178.685 176.300 0.040 0.000 1.131 881 R CA 1.273 57.386 56.100 0.022 0.000 0.960 881 R CB -0.796 29.504 30.300 0.000 0.000 0.856 881 R HN 0.304 nan 8.270 nan 0.000 0.436 882 A N 1.260 124.116 122.820 0.059 0.000 1.902 882 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 882 A C 2.150 179.756 177.584 0.037 0.000 1.181 882 A CA 1.208 53.267 52.037 0.037 0.000 0.623 882 A CB -0.438 18.583 19.000 0.035 0.000 0.818 882 A HN 0.168 nan 8.150 nan 0.000 0.443 883 I N -0.543 120.069 120.570 0.070 0.000 2.226 883 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 883 I C 2.586 178.736 176.117 0.055 0.000 1.100 883 I CA 1.768 63.107 61.300 0.065 0.000 1.374 883 I CB -0.538 37.528 38.000 0.110 0.000 1.057 883 I HN 0.238 nan 8.210 nan 0.000 0.413 884 T N 0.184 114.783 114.554 0.075 0.000 2.777 884 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 884 T C 2.109 176.822 174.700 0.021 0.000 1.040 884 T CA 1.749 63.881 62.100 0.054 0.000 1.141 884 T CB -0.296 68.581 68.868 0.015 0.000 0.868 884 T HN 0.520 nan 8.240 nan 0.000 0.444 885 S N 1.472 117.175 115.700 0.006 0.000 2.368 885 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 885 S C 2.175 176.755 174.600 -0.034 0.000 1.030 885 S CA 1.587 59.782 58.200 -0.007 0.000 0.999 885 S CB -1.166 62.031 63.200 -0.006 0.000 0.844 885 S HN 0.458 nan 8.310 nan 0.000 0.459 886 T N 2.968 117.497 114.554 -0.043 0.000 2.821 886 T HA 0.131 4.481 4.350 -0.000 0.000 0.267 886 T C 1.734 176.334 174.700 -0.168 0.000 1.046 886 T CA 1.198 63.251 62.100 -0.079 0.000 1.139 886 T CB -0.533 68.299 68.868 -0.060 0.000 0.871 886 T HN 0.265 nan 8.240 nan 0.000 0.454 887 L N 0.889 122.000 121.223 -0.186 0.000 1.989 887 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 887 L C 3.095 179.607 176.870 -0.596 0.000 1.071 887 L CA 1.458 56.037 54.840 -0.435 0.000 0.749 887 L CB -0.768 41.177 42.059 -0.190 0.000 0.890 887 L HN 0.244 nan 8.230 nan 0.000 0.431 888 A N -0.910 121.832 122.820 -0.129 0.000 1.917 888 A HA -0.308 4.011 4.320 -0.000 0.000 0.219 888 A C 2.526 180.096 177.584 -0.023 0.000 1.182 888 A CA 2.335 54.411 52.037 0.065 0.000 0.633 888 A CB -0.926 18.125 19.000 0.085 0.000 0.819 888 A HN 0.424 nan 8.150 nan 0.000 0.448 889 S N 0.049 115.696 115.700 -0.087 0.000 2.365 889 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 889 S C 2.335 176.873 174.600 -0.103 0.000 1.039 889 S CA 2.401 60.558 58.200 -0.073 0.000 1.033 889 S CB -0.569 62.587 63.200 -0.073 0.000 0.887 889 S HN 0.911 nan 8.310 nan 0.000 0.447 890 S N 0.606 116.164 115.700 -0.236 0.000 2.382 890 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 890 S C 1.588 176.116 174.600 -0.120 0.000 1.027 890 S CA 1.178 59.236 58.200 -0.236 0.000 0.991 890 S CB -0.936 62.044 63.200 -0.367 0.000 0.823 890 S HN 0.519 nan 8.310 nan 0.000 0.469 891 F N 2.267 122.220 119.950 0.004 0.000 2.234 891 F HA 0.220 4.746 4.527 -0.003 0.000 0.299 891 F C 2.430 178.231 175.800 0.002 0.000 1.087 891 F CA 0.335 58.337 58.000 0.003 0.000 1.340 891 F CB -0.800 38.202 39.000 0.003 0.000 1.031 891 F HN 0.187 nan 8.300 nan 0.000 0.500 892 K N 0.975 121.471 120.400 0.161 0.000 2.044 892 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 892 K C 1.656 178.296 176.600 0.066 0.000 1.049 892 K CA 1.620 57.962 56.287 0.092 0.000 0.927 892 K CB -0.126 32.405 32.500 0.051 0.000 0.713 892 K HN 0.233 nan 8.250 nan 0.000 0.443 893 R N 0.598 121.128 120.500 0.051 0.000 3.081 893 R HA 0.139 4.479 4.340 -0.000 0.000 0.280 893 R C 0.138 176.463 176.300 0.043 0.000 1.372 893 R CA -0.284 55.837 56.100 0.035 0.000 1.242 893 R CB 0.100 30.410 30.300 0.016 0.000 1.316 893 R HN 0.017 nan 8.270 nan 0.000 0.585 894 R N 0.000 120.537 120.500 0.062 0.000 0.000 894 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 894 R CA 0.000 56.136 56.100 0.060 0.000 0.000 894 R CB 0.000 30.351 30.300 0.086 0.000 0.000 894 R HN 0.000 nan 8.270 nan 0.000 0.000