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 2otj_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.059 176.117 -0.097 0.000 1.063 12 I CA 0.000 61.254 61.300 -0.077 0.000 1.566 12 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 13 P HA 0.097 nan 4.420 nan 0.000 0.265 13 P C 0.837 177.999 177.300 -0.231 0.000 1.187 13 P CA 0.293 63.304 63.100 -0.148 0.000 0.766 13 P CB 0.917 32.473 31.700 -0.240 0.000 0.820 14 E N 1.848 122.006 120.200 -0.069 0.000 2.072 14 E HA -0.141 4.209 4.350 0.000 0.000 0.191 14 E C 1.707 178.283 176.600 -0.039 0.000 0.985 14 E CA 0.934 57.312 56.400 -0.037 0.000 0.801 14 E CB -0.285 29.441 29.700 0.045 0.000 0.750 14 E HN 0.713 nan 8.360 nan 0.000 0.452 15 W N 1.954 123.254 121.300 -0.000 0.000 2.374 15 W HA -0.110 4.550 4.660 -0.000 0.000 0.288 15 W C 1.192 177.711 176.519 -0.000 0.000 1.218 15 W CA 0.603 57.948 57.345 -0.000 0.000 1.245 15 W CB -0.499 28.961 29.460 -0.000 0.000 1.126 15 W HN -0.076 nan 8.180 nan 0.000 0.545 16 K N 0.783 120.572 120.400 -1.019 0.000 2.103 16 K HA -0.135 4.185 4.320 0.000 0.000 0.204 16 K C 2.333 178.708 176.600 -0.375 0.000 1.052 16 K CA 1.719 57.442 56.287 -0.940 0.000 0.945 16 K CB -0.252 31.623 32.500 -1.042 0.000 0.722 16 K HN 0.254 nan 8.250 nan 0.000 0.443 17 Q N 0.612 120.252 119.800 -0.266 0.000 2.123 17 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 17 Q C 1.722 177.679 176.000 -0.071 0.000 0.966 17 Q CA 1.155 56.876 55.803 -0.138 0.000 0.845 17 Q CB 0.106 28.782 28.738 -0.103 0.000 0.907 17 Q HN 0.347 nan 8.270 nan 0.000 0.439 18 E N 0.466 120.645 120.200 -0.035 0.000 2.204 18 E HA -0.209 4.141 4.350 0.000 0.000 0.194 18 E C 1.723 178.340 176.600 0.028 0.000 0.989 18 E CA 0.891 57.301 56.400 0.017 0.000 0.824 18 E CB 0.141 29.879 29.700 0.063 0.000 0.756 18 E HN 0.234 nan 8.360 nan 0.000 0.477 19 E N 0.537 120.752 120.200 0.025 0.000 2.051 19 E HA -0.106 4.244 4.350 0.000 0.000 0.189 19 E C 1.978 178.581 176.600 0.005 0.000 0.979 19 E CA 0.667 57.094 56.400 0.044 0.000 0.803 19 E CB -0.013 29.737 29.700 0.083 0.000 0.761 19 E HN -0.021 nan 8.360 nan 0.000 0.451 20 V N 1.805 121.698 119.914 -0.034 0.000 2.469 20 V HA -0.275 3.845 4.120 0.000 0.000 0.251 20 V C 1.651 177.734 176.094 -0.018 0.000 1.064 20 V CA 2.165 64.445 62.300 -0.034 0.000 1.066 20 V CB -0.568 31.221 31.823 -0.058 0.000 0.667 20 V HN 0.332 nan 8.190 nan 0.000 0.461 21 D N 0.409 120.801 120.400 -0.014 0.000 2.085 21 D HA -0.083 4.557 4.640 0.000 0.000 0.199 21 D C 2.301 178.603 176.300 0.004 0.000 0.981 21 D CA 1.644 55.641 54.000 -0.005 0.000 0.834 21 D CB -0.429 40.369 40.800 -0.003 0.000 0.992 21 D HN 0.417 nan 8.370 nan 0.000 0.457 22 A N 1.030 123.857 122.820 0.012 0.000 1.948 22 A HA -0.187 4.133 4.320 0.000 0.000 0.220 22 A C 2.386 179.979 177.584 0.015 0.000 1.177 22 A CA 1.146 53.194 52.037 0.018 0.000 0.636 22 A CB -0.804 18.214 19.000 0.030 0.000 0.815 22 A HN 0.225 nan 8.150 nan 0.000 0.449 23 I N -0.758 119.820 120.570 0.013 0.000 2.202 23 I HA -0.178 3.992 4.170 0.000 0.000 0.242 23 I C 2.274 178.394 176.117 0.005 0.000 1.091 23 I CA 1.019 62.326 61.300 0.011 0.000 1.368 23 I CB -0.395 37.610 38.000 0.009 0.000 1.058 23 I HN 0.138 nan 8.210 nan 0.000 0.410 24 V N 0.765 120.680 119.914 0.001 0.000 2.490 24 V HA -0.286 3.834 4.120 0.000 0.000 0.250 24 V C 2.435 178.530 176.094 0.001 0.000 1.061 24 V CA 1.865 64.165 62.300 -0.001 0.000 1.064 24 V CB -0.645 31.175 31.823 -0.005 0.000 0.670 24 V HN 0.456 nan 8.190 nan 0.000 0.461 25 E N -0.388 119.814 120.200 0.004 0.000 2.077 25 E HA -0.202 4.148 4.350 0.000 0.000 0.193 25 E C 2.258 178.861 176.600 0.005 0.000 0.989 25 E CA 1.349 57.752 56.400 0.005 0.000 0.800 25 E CB -0.079 29.625 29.700 0.007 0.000 0.746 25 E HN 0.532 nan 8.360 nan 0.000 0.452 26 M N -0.021 119.583 119.600 0.007 0.000 2.349 26 M HA -0.029 4.451 4.480 0.000 0.000 0.266 26 M C 2.077 178.380 176.300 0.005 0.000 1.076 26 M CA 0.709 56.013 55.300 0.007 0.000 1.126 26 M CB 0.104 32.709 32.600 0.009 0.000 1.392 26 M HN 0.173 nan 8.290 nan 0.000 0.440 27 I N 0.059 120.631 120.570 0.004 0.000 2.394 27 I HA -0.249 3.921 4.170 0.000 0.000 0.251 27 I C 2.047 178.165 176.117 0.002 0.000 1.136 27 I CA 1.290 62.592 61.300 0.003 0.000 1.425 27 I CB -0.309 37.691 38.000 0.002 0.000 1.079 27 I HN 0.352 nan 8.210 nan 0.000 0.425 28 E N 0.613 120.814 120.200 0.002 0.000 2.028 28 E HA -0.099 4.251 4.350 0.000 0.000 0.190 28 E C 1.355 177.957 176.600 0.002 0.000 0.984 28 E CA 1.170 57.571 56.400 0.001 0.000 0.800 28 E CB -0.000 29.700 29.700 0.001 0.000 0.758 28 E HN 0.476 nan 8.360 nan 0.000 0.448 64 N N 0.099 118.816 118.700 0.029 0.000 2.104 64 N HA -0.210 4.530 4.740 0.000 0.000 0.190 64 N C 1.342 176.858 175.510 0.011 0.000 1.024 64 N CA 2.101 55.162 53.050 0.018 0.000 0.853 64 N CB -0.006 38.490 38.487 0.015 0.000 1.008 64 N HN 0.643 nan 8.380 nan 0.000 0.424 65 T N 0.276 114.836 114.554 0.011 0.000 2.759 65 T HA -0.085 4.265 4.350 0.000 0.000 0.269 65 T C 1.945 176.638 174.700 -0.012 0.000 1.042 65 T CA 0.827 62.926 62.100 -0.001 0.000 1.140 65 T CB -0.502 68.364 68.868 -0.004 0.000 0.864 65 T HN 0.160 nan 8.240 nan 0.000 0.455 66 L N 0.041 121.260 121.223 -0.007 0.000 2.240 66 L HA 0.160 4.500 4.340 0.000 0.000 0.211 66 L C 2.669 179.535 176.870 -0.008 0.000 1.106 66 L CA 0.611 55.440 54.840 -0.018 0.000 0.793 66 L CB -0.539 41.514 42.059 -0.010 0.000 0.927 66 L HN 0.262 nan 8.230 nan 0.000 0.446 67 L N -0.404 120.820 121.223 0.003 0.000 2.044 67 L HA -0.164 4.176 4.340 0.000 0.000 0.205 67 L C 2.462 179.331 176.870 -0.002 0.000 1.075 67 L CA 1.318 56.161 54.840 0.004 0.000 0.747 67 L CB -0.540 41.524 42.059 0.009 0.000 0.903 67 L HN 0.248 nan 8.230 nan 0.000 0.435 68 E N 0.004 120.202 120.200 -0.003 0.000 2.085 68 E HA -0.275 4.075 4.350 0.000 0.000 0.194 68 E C 2.221 178.815 176.600 -0.011 0.000 0.994 68 E CA 1.099 57.496 56.400 -0.006 0.000 0.801 68 E CB -0.092 29.605 29.700 -0.006 0.000 0.743 68 E HN 0.211 nan 8.360 nan 0.000 0.453 69 R N 1.016 121.506 120.500 -0.016 0.000 2.083 69 R HA -0.151 4.189 4.340 0.000 0.000 0.237 69 R C 2.091 178.379 176.300 -0.020 0.000 1.137 69 R CA 1.745 57.831 56.100 -0.023 0.000 0.951 69 R CB -0.586 29.693 30.300 -0.036 0.000 0.851 69 R HN 0.182 nan 8.270 nan 0.000 0.434 70 A N 0.156 122.966 122.820 -0.016 0.000 1.930 70 A HA -0.063 4.257 4.320 0.000 0.000 0.217 70 A C 2.218 179.797 177.584 -0.009 0.000 1.175 70 A CA 1.342 53.371 52.037 -0.012 0.000 0.627 70 A CB -0.543 18.453 19.000 -0.008 0.000 0.815 70 A HN 0.339 nan 8.150 nan 0.000 0.443 71 L N -0.467 120.752 121.223 -0.007 0.000 2.017 71 L HA -0.197 4.143 4.340 0.000 0.000 0.208 71 L C 2.025 178.892 176.870 -0.006 0.000 1.073 71 L CA 1.543 56.380 54.840 -0.005 0.000 0.745 71 L CB -0.806 41.251 42.059 -0.004 0.000 0.894 71 L HN 0.332 nan 8.230 nan 0.000 0.432 72 D N -0.028 120.367 120.400 -0.008 0.000 2.265 72 D HA -0.107 4.533 4.640 0.000 0.000 0.208 72 D C 0.460 176.754 176.300 -0.010 0.000 0.977 72 D CA 1.043 55.038 54.000 -0.009 0.000 0.871 72 D CB -0.081 40.712 40.800 -0.012 0.000 0.925 72 D HN 0.392 nan 8.370 nan 0.000 0.485 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000