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 1ij2_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKTYHLE NEVARLKKLV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 M N 1.643 121.244 119.600 0.001 0.000 2.156 2 M HA -0.014 4.466 4.480 -0.001 0.000 0.264 2 M C 2.219 178.519 176.300 0.001 0.000 1.067 2 M CA 1.650 56.950 55.300 0.001 0.000 1.131 2 M CB -0.599 32.001 32.600 0.000 0.000 1.368 2 M HN 0.092 nan 8.290 nan 0.000 0.416 3 K N 0.285 120.686 120.400 0.001 0.000 2.057 3 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 3 K C 1.955 178.555 176.600 0.001 0.000 1.050 3 K CA 1.262 57.550 56.287 0.001 0.000 0.935 3 K CB 0.015 32.515 32.500 0.000 0.000 0.715 3 K HN 0.349 nan 8.250 nan 0.000 0.439 4 Q N 0.625 120.426 119.800 0.001 0.000 2.045 4 Q HA -0.203 4.137 4.340 -0.001 0.000 0.206 4 Q C 2.292 178.294 176.000 0.002 0.000 0.991 4 Q CA 1.905 57.709 55.803 0.001 0.000 0.851 4 Q CB -0.162 28.577 28.738 0.001 0.000 0.911 4 Q HN 0.373 nan 8.270 nan 0.000 0.418 5 L N 0.483 121.707 121.223 0.002 0.000 2.012 5 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 5 L C 2.279 179.150 176.870 0.003 0.000 1.073 5 L CA 1.396 56.237 54.840 0.003 0.000 0.748 5 L CB -0.312 41.748 42.059 0.002 0.000 0.891 5 L HN 0.303 nan 8.230 nan 0.000 0.431 6 E N -0.337 119.864 120.200 0.002 0.000 2.153 6 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 6 E C 1.690 178.292 176.600 0.003 0.000 0.988 6 E CA 1.374 57.775 56.400 0.002 0.000 0.811 6 E CB -0.145 29.556 29.700 0.001 0.000 0.746 6 E HN 0.617 nan 8.360 nan 0.000 0.466 7 D N 1.064 121.466 120.400 0.003 0.000 2.183 7 D HA -0.167 4.472 4.640 -0.001 0.000 0.203 7 D C 1.527 177.830 176.300 0.005 0.000 0.969 7 D CA 0.903 54.905 54.000 0.003 0.000 0.842 7 D CB -0.030 40.772 40.800 0.002 0.000 0.957 7 D HN 0.054 nan 8.370 nan 0.000 0.484 8 K N 0.336 120.738 120.400 0.005 0.000 2.097 8 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 8 K C 2.351 178.956 176.600 0.009 0.000 1.050 8 K CA 0.713 57.004 56.287 0.006 0.000 0.938 8 K CB 0.171 32.675 32.500 0.006 0.000 0.718 8 K HN 0.006 nan 8.250 nan 0.000 0.442 9 V N 1.815 121.734 119.914 0.008 0.000 2.427 9 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 9 V C 1.916 178.016 176.094 0.011 0.000 1.051 9 V CA 1.714 64.020 62.300 0.009 0.000 1.048 9 V CB -0.393 31.434 31.823 0.006 0.000 0.666 9 V HN 0.327 nan 8.190 nan 0.000 0.456 10 E N -0.285 119.920 120.200 0.009 0.000 2.051 10 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 10 E C 2.324 178.935 176.600 0.017 0.000 0.991 10 E CA 1.284 57.691 56.400 0.011 0.000 0.799 10 E CB -0.112 29.593 29.700 0.007 0.000 0.748 10 E HN 0.555 nan 8.360 nan 0.000 0.449 11 E N 0.769 120.979 120.200 0.015 0.000 2.077 11 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 11 E C 2.271 178.888 176.600 0.028 0.000 0.989 11 E CA 0.693 57.104 56.400 0.018 0.000 0.800 11 E CB -0.312 29.394 29.700 0.010 0.000 0.746 11 E HN 0.297 nan 8.360 nan 0.000 0.452 12 L N 0.314 121.553 121.223 0.027 0.000 2.083 12 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 12 L C 2.485 179.384 176.870 0.049 0.000 1.083 12 L CA 0.512 55.373 54.840 0.035 0.000 0.752 12 L CB -0.329 41.747 42.059 0.027 0.000 0.899 12 L HN 0.132 nan 8.230 nan 0.000 0.433 13 L N -1.002 120.247 121.223 0.043 0.000 2.093 13 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 13 L C 2.693 179.619 176.870 0.093 0.000 1.085 13 L CA 1.914 56.784 54.840 0.050 0.000 0.755 13 L CB -0.463 41.611 42.059 0.023 0.000 0.904 13 L HN 0.184 nan 8.230 nan 0.000 0.435 14 S N -1.292 114.462 115.700 0.091 0.000 2.387 14 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 14 S C 2.134 176.832 174.600 0.163 0.000 1.026 14 S CA 1.192 59.475 58.200 0.137 0.000 0.972 14 S CB -0.147 63.103 63.200 0.085 0.000 0.814 14 S HN 0.381 nan 8.310 nan 0.000 0.477 15 K N 0.811 121.279 120.400 0.113 0.000 2.026 15 K HA -0.054 4.266 4.320 -0.001 0.000 0.208 15 K C 2.375 179.068 176.600 0.155 0.000 1.048 15 K CA 2.025 58.386 56.287 0.122 0.000 0.929 15 K CB -0.734 31.811 32.500 0.075 0.000 0.713 15 K HN 0.663 nan 8.250 nan 0.000 0.439 16 T N -1.931 112.700 114.554 0.128 0.000 2.867 16 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 16 T C 1.872 176.670 174.700 0.164 0.000 1.057 16 T CA 0.938 63.108 62.100 0.116 0.000 1.136 16 T CB -0.562 68.360 68.868 0.090 0.000 0.874 16 T HN 0.185 nan 8.240 nan 0.000 0.466 17 Y N 1.989 122.319 120.300 0.050 0.000 2.200 17 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 17 Y C 2.487 178.416 175.900 0.050 0.000 1.137 17 Y CA 1.275 59.399 58.100 0.040 0.000 1.163 17 Y CB -1.067 37.419 38.460 0.042 0.000 0.988 17 Y HN 0.514 nan 8.280 nan 0.000 0.518 18 H N -0.216 118.811 119.070 -0.072 0.000 2.321 18 H HA -0.134 4.421 4.556 -0.001 0.000 0.300 18 H C 2.041 177.296 175.328 -0.121 0.000 1.087 18 H CA 2.471 58.425 56.048 -0.156 0.000 1.319 18 H CB -0.541 29.188 29.762 -0.055 0.000 1.379 18 H HN 0.380 nan 8.280 nan 0.000 0.501 19 L N 0.042 121.172 121.223 -0.155 0.000 2.141 19 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 19 L C 2.482 179.252 176.870 -0.168 0.000 1.094 19 L CA 1.487 56.215 54.840 -0.187 0.000 0.763 19 L CB -0.355 41.687 42.059 -0.029 0.000 0.908 19 L HN 0.433 nan 8.230 nan 0.000 0.437 20 E N -0.051 120.084 120.200 -0.108 0.000 2.077 20 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 20 E C 1.926 178.439 176.600 -0.146 0.000 0.989 20 E CA 1.099 57.456 56.400 -0.072 0.000 0.800 20 E CB -0.030 29.690 29.700 0.034 0.000 0.746 20 E HN 0.457 nan 8.360 nan 0.000 0.452 21 N N 0.776 119.312 118.700 -0.274 0.000 2.120 21 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 21 N C 1.646 177.020 175.510 -0.227 0.000 1.024 21 N CA 0.890 53.773 53.050 -0.279 0.000 0.852 21 N CB -0.149 38.100 38.487 -0.395 0.000 1.003 21 N HN 0.145 nan 8.380 nan 0.000 0.424 22 E N 0.660 120.681 120.200 -0.299 0.000 2.077 22 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 22 E C 2.175 178.690 176.600 -0.141 0.000 0.989 22 E CA 0.465 56.723 56.400 -0.237 0.000 0.800 22 E CB -0.401 29.115 29.700 -0.307 0.000 0.746 22 E HN 0.131 nan 8.360 nan 0.000 0.452 23 V N 1.482 121.322 119.914 -0.124 0.000 2.323 23 V HA -0.199 3.921 4.120 -0.001 0.000 0.244 23 V C 2.434 178.492 176.094 -0.060 0.000 1.041 23 V CA 1.613 63.868 62.300 -0.075 0.000 1.025 23 V CB -0.852 30.937 31.823 -0.057 0.000 0.656 23 V HN 0.239 nan 8.190 nan 0.000 0.451 24 A N 0.132 122.913 122.820 -0.064 0.000 1.917 24 A HA -0.313 4.006 4.320 -0.001 0.000 0.219 24 A C 2.397 179.954 177.584 -0.045 0.000 1.182 24 A CA 2.405 54.414 52.037 -0.046 0.000 0.633 24 A CB -0.616 18.357 19.000 -0.044 0.000 0.819 24 A HN 0.502 nan 8.150 nan 0.000 0.448 25 R N -0.565 119.898 120.500 -0.060 0.000 2.075 25 R HA -0.022 4.318 4.340 -0.001 0.000 0.232 25 R C 2.034 178.311 176.300 -0.040 0.000 1.126 25 R CA 1.356 57.426 56.100 -0.050 0.000 0.963 25 R CB -0.374 29.890 30.300 -0.060 0.000 0.858 25 R HN 0.526 nan 8.270 nan 0.000 0.435 26 L N 0.740 121.936 121.223 -0.044 0.000 2.046 26 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 26 L C 2.371 179.226 176.870 -0.026 0.000 1.077 26 L CA 1.651 56.471 54.840 -0.034 0.000 0.747 26 L CB -0.268 41.769 42.059 -0.036 0.000 0.896 26 L HN 0.195 nan 8.230 nan 0.000 0.432 27 K N -0.463 119.922 120.400 -0.026 0.000 2.147 27 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 27 K C 2.114 178.704 176.600 -0.016 0.000 1.049 27 K CA 0.884 57.160 56.287 -0.019 0.000 0.936 27 K CB 0.010 32.499 32.500 -0.018 0.000 0.722 27 K HN 0.153 nan 8.250 nan 0.000 0.446 28 K N 0.632 121.021 120.400 -0.018 0.000 2.025 28 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 28 K C 2.002 178.594 176.600 -0.013 0.000 1.049 28 K CA 1.079 57.357 56.287 -0.015 0.000 0.933 28 K CB -0.312 32.178 32.500 -0.016 0.000 0.714 28 K HN 0.056 nan 8.250 nan 0.000 0.438 29 L N -0.049 121.165 121.223 -0.015 0.000 2.201 29 L HA -0.016 4.324 4.340 -0.001 0.000 0.212 29 L C 1.250 178.113 176.870 -0.011 0.000 1.105 29 L CA 0.742 55.574 54.840 -0.013 0.000 0.775 29 L CB -0.450 41.600 42.059 -0.015 0.000 0.913 29 L HN -0.004 nan 8.230 nan 0.000 0.440 30 V N 0.000 119.907 119.914 -0.012 0.000 2.409 30 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 30 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 30 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556