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 2i2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGSLSTFFRL FNRSFTQALG K 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 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 2 G N 2.467 111.259 108.800 -0.014 0.000 2.292 2 G HA2 -0.041 3.910 3.960 -0.014 0.000 0.194 2 G HA3 -0.041 3.905 3.960 -0.015 0.005 0.194 2 G C -2.467 172.428 174.900 -0.009 0.000 1.329 2 G CA -0.231 44.861 45.100 -0.013 0.000 1.100 2 G HN 0.192 8.474 8.290 -0.014 0.000 0.470 3 S N -1.222 114.474 115.700 -0.006 0.000 2.532 3 S HA -0.025 4.522 4.470 0.001 -0.077 0.184 3 S C -1.328 173.279 174.600 0.011 0.000 0.639 3 S CA 0.010 58.211 58.200 0.001 0.000 0.834 3 S CB 1.280 64.482 63.200 0.003 0.000 1.421 3 S HN -0.051 8.029 8.310 -0.008 0.225 0.444 4 L N 2.304 123.529 121.223 0.003 0.000 2.701 4 L HA 0.265 4.631 4.340 0.044 0.000 0.238 4 L C 1.015 177.928 176.870 0.072 0.000 1.106 4 L CA 0.600 55.453 54.840 0.021 0.000 0.898 4 L CB 0.798 42.830 42.059 -0.044 0.000 1.188 4 L HN 0.088 8.235 8.230 -0.009 0.078 0.508 5 S N 0.990 116.719 115.700 0.047 0.000 2.404 5 S HA -0.341 4.178 4.470 0.081 0.000 0.230 5 S C 1.199 175.870 174.600 0.118 0.000 1.046 5 S CA 4.110 62.356 58.200 0.077 0.000 1.135 5 S CB -0.702 62.525 63.200 0.046 0.000 1.056 5 S HN 0.094 8.397 8.310 0.020 0.019 0.426 6 T N 1.499 116.105 114.554 0.086 0.000 2.597 6 T HA -0.399 3.980 4.350 0.049 0.000 0.267 6 T C 1.774 176.521 174.700 0.079 0.000 1.053 6 T CA 3.856 65.993 62.100 0.062 0.000 1.165 6 T CB -0.507 68.378 68.868 0.029 0.000 0.863 6 T HN -0.194 8.087 8.240 0.069 0.000 0.427 7 F N 2.202 122.190 119.950 0.063 0.000 2.043 7 F HA -0.411 4.152 4.527 0.060 0.000 0.297 7 F C 1.765 177.631 175.800 0.110 0.000 1.121 7 F CA 3.620 61.659 58.000 0.065 0.000 1.199 7 F CB -0.171 38.847 39.000 0.030 0.000 0.968 7 F HN -0.554 7.869 8.300 0.204 0.000 0.478 8 F N -0.927 119.099 119.950 0.127 0.000 2.043 8 F HA -0.541 4.021 4.527 0.058 0.000 0.297 8 F C 1.962 177.821 175.800 0.097 0.000 1.121 8 F CA 4.165 62.212 58.000 0.077 0.000 1.199 8 F CB -0.113 38.910 39.000 0.038 0.000 0.968 8 F HN 0.462 8.868 8.300 0.354 0.106 0.478 9 R N -1.000 119.590 120.500 0.152 0.000 2.094 9 R HA -0.468 3.898 4.340 0.044 0.000 0.239 9 R C 2.339 178.669 176.300 0.049 0.000 1.137 9 R CA 3.935 60.077 56.100 0.070 0.000 0.943 9 R CB -0.205 30.140 30.300 0.075 0.000 0.850 9 R HN 0.230 8.630 8.270 0.217 0.000 0.433 10 L N -0.855 120.407 121.223 0.064 0.000 1.989 10 L HA -0.426 3.931 4.340 0.030 0.000 0.211 10 L C 1.865 178.788 176.870 0.089 0.000 1.071 10 L CA 3.814 58.687 54.840 0.054 0.000 0.749 10 L CB -0.167 41.909 42.059 0.028 0.000 0.890 10 L HN 0.289 8.454 8.230 0.072 0.108 0.431 11 F N -1.267 118.676 119.950 -0.011 0.000 2.069 11 F HA -0.553 3.984 4.527 0.016 0.000 0.298 11 F C 1.934 177.709 175.800 -0.043 0.000 1.113 11 F CA 4.408 62.394 58.000 -0.023 0.000 1.214 11 F CB -0.371 38.597 39.000 -0.053 0.000 0.978 11 F HN 0.405 8.851 8.300 0.243 0.000 0.474 12 N N -1.269 117.425 118.700 -0.010 0.000 2.043 12 N HA -0.369 4.332 4.740 -0.066 0.000 0.193 12 N C 2.153 177.668 175.510 0.008 0.000 1.037 12 N CA 3.553 56.575 53.050 -0.047 0.000 0.851 12 N CB -0.153 38.278 38.487 -0.093 0.000 1.027 12 N HN 0.106 8.478 8.380 -0.012 0.000 0.422 13 R N -0.225 120.279 120.500 0.007 0.000 2.080 13 R HA -0.420 3.925 4.340 0.009 0.000 0.236 13 R C 2.343 178.646 176.300 0.005 0.000 1.137 13 R CA 4.122 60.227 56.100 0.009 0.000 0.943 13 R CB -0.017 30.288 30.300 0.009 0.000 0.846 13 R HN 0.366 8.640 8.270 0.006 0.000 0.431 14 S N -0.872 114.826 115.700 -0.002 0.000 2.359 14 S HA -0.319 4.138 4.470 -0.022 0.000 0.224 14 S C 2.081 176.671 174.600 -0.017 0.000 1.035 14 S CA 3.802 61.990 58.200 -0.019 0.000 1.018 14 S CB -0.194 62.983 63.200 -0.038 0.000 0.876 14 S HN 0.055 8.366 8.310 0.001 0.000 0.448 15 F N 1.606 121.474 119.950 -0.138 0.000 2.075 15 F HA -0.320 4.131 4.527 -0.127 0.000 0.297 15 F C 1.507 177.262 175.800 -0.074 0.000 1.113 15 F CA 4.006 61.933 58.000 -0.123 0.000 1.218 15 F CB 0.242 39.157 39.000 -0.143 0.000 0.984 15 F HN 0.330 8.669 8.300 0.065 0.000 0.472 16 T N 1.701 116.286 114.554 0.052 0.000 2.684 16 T HA -0.566 3.786 4.350 0.004 0.000 0.267 16 T C 2.090 176.769 174.700 -0.036 0.000 1.036 16 T CA 5.229 67.332 62.100 0.004 0.000 1.148 16 T CB -0.365 68.515 68.868 0.020 0.000 0.863 16 T HN 0.345 8.643 8.240 0.096 0.000 0.436 17 Q N 1.075 120.856 119.800 -0.032 0.000 2.050 17 Q HA -0.362 3.961 4.340 -0.030 0.000 0.202 17 Q C 1.961 177.924 176.000 -0.061 0.000 0.980 17 Q CA 2.680 58.461 55.803 -0.038 0.000 0.840 17 Q CB 0.135 28.857 28.738 -0.028 0.000 0.898 17 Q HN 0.063 8.322 8.270 -0.018 0.000 0.424 18 A N -0.691 122.076 122.820 -0.088 0.000 1.858 18 A HA -0.216 4.055 4.320 -0.082 0.000 0.216 18 A C 1.559 179.066 177.584 -0.129 0.000 1.190 18 A CA 2.145 54.116 52.037 -0.111 0.000 0.617 18 A CB -0.048 18.862 19.000 -0.151 0.000 0.827 18 A HN 0.072 8.061 8.150 -0.087 0.109 0.443 19 L N -1.319 119.798 121.223 -0.177 0.000 2.079 19 L HA -0.289 3.956 4.340 -0.159 0.000 0.210 19 L C 2.066 178.884 176.870 -0.085 0.000 1.081 19 L CA 2.026 56.775 54.840 -0.151 0.000 0.752 19 L CB 0.171 42.129 42.059 -0.169 0.000 0.896 19 L HN 0.249 8.239 8.230 -0.221 0.107 0.433 20 G N -3.012 105.748 108.800 -0.067 0.000 2.763 20 G HA2 -0.506 3.431 3.960 -0.039 0.000 0.324 20 G HA3 -0.506 3.431 3.960 -0.039 0.000 0.324 20 G C -1.139 173.739 174.900 -0.037 0.000 0.991 20 G CA 1.239 46.313 45.100 -0.043 0.000 0.665 20 G HN -0.325 7.907 8.290 -0.072 0.015 0.600 21 K N 0.000 120.372 120.400 -0.046 0.000 2.780 21 K HA 0.000 4.282 4.320 -0.036 0.017 0.191 21 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 21 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 21 K HN 0.000 7.841 8.250 -0.062 0.372 0.543