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 2kfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRGREFMSNL KEKLSGVKEK MKNS 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 3.979 3.960 0.032 0.000 0.244 1 G C 0.000 174.924 174.900 0.040 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 R N 2.066 122.579 120.500 0.022 0.000 2.200 2 R HA -0.098 4.252 4.340 0.018 0.000 0.234 2 R C -0.295 176.031 176.300 0.043 0.000 1.127 2 R CA 2.242 58.347 56.100 0.009 0.000 0.989 2 R CB -0.163 30.115 30.300 -0.036 0.000 0.869 2 R HN 0.308 8.585 8.270 0.010 0.000 0.459 3 G N -0.632 108.209 108.800 0.068 0.000 2.724 3 G HA2 0.010 4.095 3.960 0.209 0.000 0.205 3 G HA3 0.010 4.027 3.960 0.094 0.000 0.205 3 G C 1.275 176.265 174.900 0.150 0.000 1.112 3 G CA -0.259 44.922 45.100 0.134 0.000 0.793 3 G HN -0.101 8.171 8.290 0.046 0.046 0.526 4 R N 1.018 121.572 120.500 0.091 0.000 2.075 4 R HA -0.212 4.164 4.340 0.059 0.000 0.232 4 R C 2.136 178.477 176.300 0.069 0.000 1.126 4 R CA 2.883 59.023 56.100 0.066 0.000 0.963 4 R CB -0.052 30.273 30.300 0.042 0.000 0.858 4 R HN -0.012 8.215 8.270 0.071 0.086 0.435 5 E N -2.106 118.147 120.200 0.088 0.000 2.478 5 E HA -0.169 4.210 4.350 0.049 0.000 0.194 5 E C 1.374 178.050 176.600 0.126 0.000 1.045 5 E CA 1.374 57.823 56.400 0.081 0.000 0.868 5 E CB 0.083 29.826 29.700 0.071 0.000 0.885 5 E HN -0.077 8.338 8.360 0.092 0.000 0.505 6 F N 0.807 120.757 119.950 -0.000 0.000 2.383 6 F HA -0.067 4.460 4.527 -0.000 0.000 0.287 6 F C 0.705 176.505 175.800 -0.000 0.000 1.069 6 F CA 2.323 60.323 58.000 -0.000 0.000 1.402 6 F CB 0.932 39.932 39.000 -0.000 0.000 1.116 6 F HN -0.469 7.788 8.300 0.250 0.193 0.549 7 M N -1.019 118.556 119.600 -0.041 0.000 2.080 7 M HA -0.478 3.862 4.480 -0.234 0.000 0.260 7 M C 1.932 178.132 176.300 -0.166 0.000 1.068 7 M CA 4.227 59.447 55.300 -0.132 0.000 1.109 7 M CB -0.767 31.830 32.600 -0.006 0.000 1.342 7 M HN 0.147 8.518 8.290 0.134 0.000 0.405 8 S N -0.422 115.221 115.700 -0.095 0.000 2.345 8 S HA -0.327 4.098 4.470 -0.074 0.000 0.220 8 S C 2.093 176.626 174.600 -0.111 0.000 1.031 8 S CA 3.208 61.360 58.200 -0.079 0.000 0.996 8 S CB -0.234 62.944 63.200 -0.037 0.000 0.882 8 S HN -0.296 7.985 8.310 -0.048 0.000 0.445 9 N N 2.138 120.767 118.700 -0.119 0.000 2.149 9 N HA -0.276 4.420 4.740 -0.074 0.000 0.188 9 N C 1.970 177.363 175.510 -0.195 0.000 1.019 9 N CA 2.591 55.571 53.050 -0.117 0.000 0.857 9 N CB -0.087 38.362 38.487 -0.063 0.000 0.997 9 N HN -0.738 7.587 8.380 -0.092 0.000 0.426 10 L N 0.407 121.407 121.223 -0.371 0.000 1.963 10 L HA -0.470 3.621 4.340 -0.416 0.000 0.220 10 L C 1.328 178.073 176.870 -0.209 0.000 1.076 10 L CA 4.177 58.769 54.840 -0.413 0.000 0.772 10 L CB -0.217 41.485 42.059 -0.595 0.000 0.892 10 L HN 0.401 8.239 8.230 -0.453 0.119 0.435 11 K N -2.124 118.176 120.400 -0.166 0.000 2.152 11 K HA -0.443 3.823 4.320 -0.091 0.000 0.206 11 K C 2.609 179.163 176.600 -0.077 0.000 1.048 11 K CA 3.328 59.555 56.287 -0.100 0.000 0.933 11 K CB -0.349 32.104 32.500 -0.080 0.000 0.721 11 K HN -0.717 7.420 8.250 -0.188 0.000 0.447 12 E N -2.247 117.905 120.200 -0.080 0.000 2.150 12 E HA -0.301 4.023 4.350 -0.044 0.000 0.193 12 E C 1.471 178.042 176.600 -0.048 0.000 0.985 12 E CA 2.462 58.830 56.400 -0.055 0.000 0.814 12 E CB -0.135 29.535 29.700 -0.049 0.000 0.752 12 E HN -0.617 7.574 8.360 -0.101 0.109 0.466 13 K N -2.153 118.210 120.400 -0.061 0.000 2.166 13 K HA -0.111 4.191 4.320 -0.030 0.000 0.201 13 K C 2.029 178.606 176.600 -0.038 0.000 1.052 13 K CA 1.645 57.906 56.287 -0.043 0.000 0.969 13 K CB 0.315 32.789 32.500 -0.044 0.000 0.761 13 K HN -0.431 7.621 8.250 -0.088 0.146 0.459 14 L N -1.380 119.812 121.223 -0.052 0.000 2.129 14 L HA -0.419 3.902 4.340 -0.031 0.000 0.212 14 L C 1.656 178.509 176.870 -0.028 0.000 1.087 14 L CA 3.401 58.217 54.840 -0.039 0.000 0.757 14 L CB -0.472 41.557 42.059 -0.049 0.000 0.896 14 L HN 0.576 8.655 8.230 -0.073 0.108 0.434 15 S N -2.382 113.300 115.700 -0.029 0.000 2.447 15 S HA -0.291 4.167 4.470 -0.020 0.000 0.233 15 S C 1.357 175.947 174.600 -0.016 0.000 1.006 15 S CA 2.446 60.633 58.200 -0.022 0.000 0.957 15 S CB 0.026 63.212 63.200 -0.023 0.000 0.773 15 S HN -0.487 7.773 8.310 -0.036 0.028 0.507 16 G N -1.436 107.355 108.800 -0.016 0.000 2.724 16 G HA2 0.160 4.114 3.960 -0.009 0.000 0.205 16 G HA3 0.160 4.114 3.960 -0.010 0.000 0.205 16 G C 1.166 176.061 174.900 -0.008 0.000 1.112 16 G CA 0.047 45.141 45.100 -0.011 0.000 0.793 16 G HN -0.302 7.798 8.290 -0.020 0.178 0.526 17 V N 3.337 123.246 119.914 -0.009 0.000 2.469 17 V HA -0.548 3.571 4.120 -0.002 0.000 0.251 17 V C 0.330 176.422 176.094 -0.004 0.000 1.064 17 V CA 3.478 65.775 62.300 -0.005 0.000 1.066 17 V CB -0.014 31.806 31.823 -0.005 0.000 0.667 17 V HN 0.684 8.756 8.190 -0.014 0.110 0.461 18 K N -1.706 118.690 120.400 -0.006 0.000 2.362 18 K HA -0.359 3.959 4.320 -0.004 0.000 0.200 18 K C 1.621 178.219 176.600 -0.004 0.000 1.046 18 K CA 2.805 59.089 56.287 -0.005 0.000 0.952 18 K CB -0.558 31.938 32.500 -0.007 0.000 0.753 18 K HN -0.661 7.556 8.250 -0.009 0.028 0.466 19 E N -1.062 119.136 120.200 -0.004 0.000 2.058 19 E HA -0.304 4.045 4.350 -0.003 0.000 0.194 19 E C 1.520 178.119 176.600 -0.001 0.000 0.997 19 E CA 2.799 59.197 56.400 -0.003 0.000 0.801 19 E CB -0.127 29.572 29.700 -0.003 0.000 0.746 19 E HN 0.011 8.178 8.360 -0.005 0.191 0.450 20 K N -4.106 116.293 120.400 -0.000 0.000 2.313 20 K HA 0.072 4.393 4.320 0.001 0.000 0.197 20 K C 1.782 178.383 176.600 0.001 0.000 1.061 20 K CA 0.502 56.789 56.287 0.001 0.000 0.980 20 K CB 0.447 32.948 32.500 0.002 0.000 0.888 20 K HN -0.660 7.590 8.250 -0.001 0.000 0.502 21 M N 1.372 120.973 119.600 0.001 0.000 2.139 21 M HA -0.323 4.159 4.480 0.003 0.000 0.260 21 M C 0.756 177.057 176.300 0.001 0.000 1.078 21 M CA 4.055 59.356 55.300 0.002 0.000 1.106 21 M CB -0.020 32.581 32.600 0.002 0.000 1.275 21 M HN 0.154 8.444 8.290 0.001 0.000 0.425 22 K N -2.287 118.113 120.400 -0.000 0.000 2.218 22 K HA -0.313 4.007 4.320 -0.000 0.000 0.205 22 K C 1.561 178.161 176.600 -0.000 0.000 1.046 22 K CA 2.324 58.610 56.287 -0.001 0.000 0.933 22 K CB -0.367 32.132 32.500 -0.002 0.000 0.728 22 K HN -0.281 7.969 8.250 -0.001 0.000 0.454 23 N N -2.459 116.241 118.700 -0.000 0.000 2.109 23 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 23 N C 0.670 176.181 175.510 0.001 0.000 1.034 23 N CA 1.652 54.703 53.050 0.000 0.000 0.846 23 N CB 0.546 39.033 38.487 0.000 0.000 1.010 23 N HN -0.412 7.853 8.380 -0.000 0.115 0.425 24 S N 0.000 115.701 115.700 0.001 0.000 2.498 24 S HA 0.000 4.471 4.470 0.002 0.000 0.327 24 S CA 0.000 58.201 58.200 0.002 0.000 1.107 24 S CB 0.000 63.201 63.200 0.002 0.000 0.593 24 S HN 0.000 8.196 8.310 0.001 0.115 0.517