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 1zaw_1_U DATA FIRST_RESID 2 DATA SEQUENCE TIDEIIEAIE KLTVSELAEL VKKLEDKFG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 I N 0.805 121.373 120.570 -0.004 0.000 2.163 3 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 3 I C 2.142 178.256 176.117 -0.004 0.000 1.085 3 I CA 1.654 62.950 61.300 -0.006 0.000 1.347 3 I CB -0.330 37.664 38.000 -0.009 0.000 1.044 3 I HN 0.684 nan 8.210 nan 0.000 0.408 4 D N 0.506 120.904 120.400 -0.003 0.000 2.178 4 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 4 D C 2.129 178.428 176.300 -0.001 0.000 0.980 4 D CA 1.098 55.097 54.000 -0.002 0.000 0.842 4 D CB -0.113 40.686 40.800 -0.002 0.000 0.948 4 D HN 0.431 nan 8.370 nan 0.000 0.472 5 E N -0.097 120.103 120.200 -0.000 0.000 2.072 5 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 5 E C 2.289 178.891 176.600 0.002 0.000 0.982 5 E CA 0.253 56.654 56.400 0.001 0.000 0.803 5 E CB 0.089 29.790 29.700 0.002 0.000 0.755 5 E HN 0.258 nan 8.360 nan 0.000 0.453 6 I N 1.020 121.591 120.570 0.002 0.000 2.226 6 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 6 I C 2.263 178.382 176.117 0.003 0.000 1.100 6 I CA 1.068 62.371 61.300 0.004 0.000 1.374 6 I CB -0.147 37.854 38.000 0.003 0.000 1.057 6 I HN 0.147 nan 8.210 nan 0.000 0.413 7 I N 0.860 121.431 120.570 0.001 0.000 2.315 7 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 7 I C 2.607 178.725 176.117 0.002 0.000 1.117 7 I CA 1.584 62.884 61.300 0.001 0.000 1.404 7 I CB -0.427 37.572 38.000 -0.001 0.000 1.071 7 I HN 0.381 nan 8.210 nan 0.000 0.419 8 E N 1.733 121.934 120.200 0.002 0.000 2.152 8 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 8 E C 2.211 178.813 176.600 0.003 0.000 0.983 8 E CA 1.123 57.524 56.400 0.002 0.000 0.818 8 E CB -0.292 29.409 29.700 0.002 0.000 0.758 8 E HN 0.420 nan 8.360 nan 0.000 0.467 9 A N 1.900 124.722 122.820 0.004 0.000 1.902 9 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 9 A C 2.271 179.859 177.584 0.007 0.000 1.181 9 A CA 1.262 53.302 52.037 0.006 0.000 0.623 9 A CB -0.639 18.366 19.000 0.007 0.000 0.818 9 A HN 0.274 nan 8.150 nan 0.000 0.443 10 I N -0.441 120.133 120.570 0.007 0.000 2.315 10 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 10 I C 2.352 178.473 176.117 0.006 0.000 1.117 10 I CA 1.345 62.650 61.300 0.008 0.000 1.404 10 I CB -0.419 37.586 38.000 0.008 0.000 1.071 10 I HN 0.425 nan 8.210 nan 0.000 0.419 11 E N 0.956 121.158 120.200 0.005 0.000 2.204 11 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 11 E C 1.806 178.408 176.600 0.004 0.000 0.990 11 E CA 0.945 57.347 56.400 0.004 0.000 0.821 11 E CB 0.008 29.709 29.700 0.003 0.000 0.750 11 E HN 0.468 nan 8.360 nan 0.000 0.477 12 K N 0.271 120.674 120.400 0.004 0.000 2.459 12 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 12 K C 0.565 177.168 176.600 0.004 0.000 1.030 12 K CA -0.034 56.255 56.287 0.004 0.000 1.026 12 K CB 0.226 32.728 32.500 0.004 0.000 0.809 12 K HN 0.038 nan 8.250 nan 0.000 0.504 13 L N 1.652 122.879 121.223 0.005 0.000 2.473 13 L HA 0.029 4.369 4.340 -0.000 0.000 0.268 13 L C 1.060 177.933 176.870 0.005 0.000 1.215 13 L CA -0.240 54.603 54.840 0.006 0.000 0.823 13 L CB 0.312 42.375 42.059 0.007 0.000 1.099 13 L HN 0.186 nan 8.230 nan 0.000 0.483 14 T N -1.961 112.596 114.554 0.005 0.000 2.847 14 T HA 0.237 4.587 4.350 -0.000 0.000 0.279 14 T C 1.164 175.867 174.700 0.005 0.000 0.984 14 T CA -0.937 61.166 62.100 0.004 0.000 0.988 14 T CB 1.417 70.287 68.868 0.004 0.000 1.040 14 T HN 0.248 nan 8.240 nan 0.000 0.528 15 V N 1.295 121.212 119.914 0.004 0.000 2.407 15 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 15 V C 3.001 179.099 176.094 0.005 0.000 1.055 15 V CA 2.236 64.539 62.300 0.005 0.000 1.049 15 V CB -1.228 30.597 31.823 0.004 0.000 0.662 15 V HN 1.013 nan 8.190 nan 0.000 0.455 16 S N -0.355 115.348 115.700 0.004 0.000 2.370 16 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 16 S C 1.926 176.529 174.600 0.005 0.000 1.033 16 S CA 1.757 59.959 58.200 0.004 0.000 1.011 16 S CB -0.284 62.918 63.200 0.003 0.000 0.852 16 S HN 0.715 nan 8.310 nan 0.000 0.457 17 E N 0.652 120.855 120.200 0.006 0.000 2.077 17 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 17 E C 2.122 178.727 176.600 0.009 0.000 0.989 17 E CA 0.903 57.307 56.400 0.007 0.000 0.800 17 E CB -0.297 29.407 29.700 0.007 0.000 0.746 17 E HN 0.249 nan 8.360 nan 0.000 0.452 18 L N 1.343 122.572 121.223 0.009 0.000 2.043 18 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 18 L C 2.241 179.118 176.870 0.012 0.000 1.075 18 L CA 2.171 57.017 54.840 0.011 0.000 0.752 18 L CB -0.722 41.343 42.059 0.010 0.000 0.891 18 L HN 0.058 nan 8.230 nan 0.000 0.432 19 A N -1.138 121.688 122.820 0.010 0.000 1.933 19 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 19 A C 2.232 179.822 177.584 0.010 0.000 1.175 19 A CA 1.869 53.912 52.037 0.009 0.000 0.628 19 A CB -0.601 18.403 19.000 0.007 0.000 0.814 19 A HN 0.628 nan 8.150 nan 0.000 0.444 20 E N -0.915 119.290 120.200 0.009 0.000 2.072 20 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 20 E C 1.975 178.582 176.600 0.011 0.000 0.982 20 E CA 1.019 57.423 56.400 0.007 0.000 0.803 20 E CB -0.231 29.472 29.700 0.005 0.000 0.755 20 E HN 0.493 nan 8.360 nan 0.000 0.453 21 L N 0.994 122.226 121.223 0.016 0.000 1.990 21 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 21 L C 2.267 179.156 176.870 0.032 0.000 1.072 21 L CA 1.554 56.408 54.840 0.024 0.000 0.755 21 L CB -0.678 41.396 42.059 0.025 0.000 0.889 21 L HN -0.063 nan 8.230 nan 0.000 0.432 22 V N 0.491 120.422 119.914 0.029 0.000 2.287 22 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 22 V C 2.789 178.901 176.094 0.031 0.000 1.053 22 V CA 2.200 64.520 62.300 0.034 0.000 1.027 22 V CB -0.912 30.926 31.823 0.025 0.000 0.646 22 V HN 0.581 nan 8.190 nan 0.000 0.447 23 K N 0.677 121.088 120.400 0.018 0.000 2.032 23 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 23 K C 2.162 178.763 176.600 0.002 0.000 1.048 23 K CA 1.935 58.228 56.287 0.009 0.000 0.927 23 K CB -0.283 32.219 32.500 0.003 0.000 0.712 23 K HN 0.454 nan 8.250 nan 0.000 0.441 24 K N 0.527 120.927 120.400 0.001 0.000 2.026 24 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 24 K C 2.361 178.944 176.600 -0.028 0.000 1.048 24 K CA 1.403 57.679 56.287 -0.019 0.000 0.929 24 K CB -0.201 32.292 32.500 -0.012 0.000 0.713 24 K HN 0.129 nan 8.250 nan 0.000 0.439 25 L N 1.122 122.366 121.223 0.035 0.000 2.083 25 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 25 L C 2.227 179.156 176.870 0.098 0.000 1.083 25 L CA 1.279 56.193 54.840 0.123 0.000 0.752 25 L CB -0.350 41.829 42.059 0.200 0.000 0.899 25 L HN 0.236 nan 8.230 nan 0.000 0.433 26 E N -0.157 120.075 120.200 0.053 0.000 2.204 26 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 26 E C 1.553 178.149 176.600 -0.005 0.000 0.990 26 E CA 1.067 57.492 56.400 0.041 0.000 0.821 26 E CB 0.080 29.796 29.700 0.027 0.000 0.750 26 E HN 0.526 nan 8.360 nan 0.000 0.477 27 D N 0.148 120.516 120.400 -0.053 0.000 2.162 27 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 27 D C 1.754 177.954 176.300 -0.166 0.000 0.964 27 D CA 0.741 54.690 54.000 -0.085 0.000 0.847 27 D CB -0.022 40.730 40.800 -0.080 0.000 0.988 27 D HN 0.013 nan 8.370 nan 0.000 0.480 28 K N -0.705 119.507 120.400 -0.313 0.000 2.103 28 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 28 K C 1.134 177.257 176.600 -0.795 0.000 1.052 28 K CA 1.123 57.019 56.287 -0.653 0.000 0.945 28 K CB 0.204 32.112 32.500 -0.986 0.000 0.722 28 K HN 0.034 nan 8.250 nan 0.000 0.443 29 F N -1.131 118.819 119.950 -0.000 0.000 2.496 29 F HA 0.297 4.824 4.527 -0.000 0.000 0.274 29 F C 1.259 177.059 175.800 -0.000 0.000 0.924 29 F CA -0.005 57.995 58.000 -0.000 0.000 1.147 29 F CB -0.851 38.149 39.000 -0.000 0.000 0.969 29 F HN 0.036 nan 8.300 nan 0.000 0.749 30 G N 0.000 108.907 108.800 0.178 0.000 0.000 30 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 30 G CA 0.000 45.160 45.100 0.100 0.000 0.000 30 G HN 0.000 nan 8.290 nan 0.000 0.000