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 1ij1_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ETLSKVYHLE NEVARLKKLV G 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 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 2.024 121.624 119.600 0.000 0.000 2.117 2 M HA -0.038 4.437 4.480 -0.008 0.000 0.262 2 M C 1.882 178.183 176.300 0.001 0.000 1.065 2 M CA 2.083 57.383 55.300 0.000 0.000 1.114 2 M CB -0.091 32.509 32.600 0.001 0.000 1.361 2 M HN 0.097 nan 8.290 nan 0.000 0.408 3 K N 0.024 120.425 120.400 0.001 0.000 2.026 3 K HA -0.162 4.153 4.320 -0.008 0.000 0.208 3 K C 1.852 178.453 176.600 0.001 0.000 1.048 3 K CA 2.014 58.302 56.287 0.002 0.000 0.929 3 K CB -0.385 32.116 32.500 0.002 0.000 0.713 3 K HN 0.616 nan 8.250 nan 0.000 0.439 4 Q N -0.152 119.648 119.800 0.000 0.000 2.167 4 Q HA -0.070 4.265 4.340 -0.008 0.000 0.202 4 Q C 2.145 178.144 176.000 -0.001 0.000 0.970 4 Q CA 1.192 56.995 55.803 -0.000 0.000 0.855 4 Q CB -0.088 28.649 28.738 -0.001 0.000 0.911 4 Q HN 0.296 nan 8.270 nan 0.000 0.438 5 L N 0.666 121.889 121.223 -0.001 0.000 2.056 5 L HA -0.195 4.140 4.340 -0.008 0.000 0.207 5 L C 2.070 178.939 176.870 -0.002 0.000 1.078 5 L CA 1.266 56.105 54.840 -0.002 0.000 0.749 5 L CB -0.165 41.893 42.059 -0.002 0.000 0.901 5 L HN 0.297 nan 8.230 nan 0.000 0.433 6 E N -0.245 119.956 120.200 0.000 0.000 2.110 6 E HA -0.235 4.110 4.350 -0.008 0.000 0.193 6 E C 1.640 178.242 176.600 0.002 0.000 0.988 6 E CA 1.282 57.684 56.400 0.002 0.000 0.804 6 E CB -0.024 29.679 29.700 0.004 0.000 0.745 6 E HN 0.470 nan 8.360 nan 0.000 0.458 7 D N 0.615 121.017 120.400 0.002 0.000 2.117 7 D HA -0.135 4.500 4.640 -0.008 0.000 0.197 7 D C 1.770 178.070 176.300 -0.000 0.000 0.987 7 D CA 1.046 55.047 54.000 0.002 0.000 0.829 7 D CB -0.070 40.731 40.800 0.002 0.000 0.961 7 D HN 0.026 nan 8.370 nan 0.000 0.460 8 K N 0.307 120.706 120.400 -0.003 0.000 2.103 8 K HA -0.044 4.270 4.320 -0.008 0.000 0.204 8 K C 1.946 178.540 176.600 -0.010 0.000 1.052 8 K CA 0.417 56.701 56.287 -0.006 0.000 0.945 8 K CB 0.142 32.639 32.500 -0.006 0.000 0.722 8 K HN -0.093 nan 8.250 nan 0.000 0.443 9 V N 1.646 121.554 119.914 -0.010 0.000 2.307 9 V HA -0.204 3.911 4.120 -0.008 0.000 0.245 9 V C 2.139 178.223 176.094 -0.018 0.000 1.045 9 V CA 1.692 63.983 62.300 -0.016 0.000 1.024 9 V CB -0.346 31.470 31.823 -0.012 0.000 0.651 9 V HN 0.330 nan 8.190 nan 0.000 0.449 10 E N -0.054 120.144 120.200 -0.003 0.000 2.077 10 E HA -0.187 4.158 4.350 -0.008 0.000 0.193 10 E C 2.274 178.877 176.600 0.005 0.000 0.989 10 E CA 1.035 57.440 56.400 0.008 0.000 0.800 10 E CB -0.306 29.406 29.700 0.020 0.000 0.746 10 E HN 0.606 nan 8.360 nan 0.000 0.452 11 E N 0.161 120.361 120.200 -0.000 0.000 2.110 11 E HA -0.101 4.244 4.350 -0.008 0.000 0.193 11 E C 2.100 178.691 176.600 -0.014 0.000 0.988 11 E CA 1.102 57.502 56.400 -0.001 0.000 0.804 11 E CB -0.389 29.309 29.700 -0.003 0.000 0.745 11 E HN 0.238 nan 8.360 nan 0.000 0.458 12 T N 1.820 116.357 114.554 -0.027 0.000 2.821 12 T HA -0.121 4.224 4.350 -0.008 0.000 0.267 12 T C 1.876 176.522 174.700 -0.091 0.000 1.046 12 T CA 0.666 62.738 62.100 -0.046 0.000 1.139 12 T CB -0.194 68.646 68.868 -0.046 0.000 0.871 12 T HN -0.000 nan 8.240 nan 0.000 0.454 13 L N 1.193 122.345 121.223 -0.118 0.000 2.156 13 L HA 0.079 4.414 4.340 -0.008 0.000 0.208 13 L C 2.619 179.318 176.870 -0.285 0.000 1.095 13 L CA 1.370 56.045 54.840 -0.275 0.000 0.770 13 L CB -0.854 41.066 42.059 -0.230 0.000 0.914 13 L HN 0.218 nan 8.230 nan 0.000 0.439 14 S N -0.767 114.910 115.700 -0.039 0.000 2.368 14 S HA -0.224 4.241 4.470 -0.008 0.000 0.225 14 S C 2.084 176.735 174.600 0.086 0.000 1.030 14 S CA 1.411 59.671 58.200 0.100 0.000 0.999 14 S CB -0.181 63.067 63.200 0.080 0.000 0.844 14 S HN 0.511 nan 8.310 nan 0.000 0.459 15 K N 0.328 120.744 120.400 0.028 0.000 2.097 15 K HA -0.021 4.294 4.320 -0.008 0.000 0.206 15 K C 2.100 178.733 176.600 0.054 0.000 1.049 15 K CA 1.412 57.735 56.287 0.060 0.000 0.933 15 K CB -0.424 32.090 32.500 0.024 0.000 0.717 15 K HN 0.271 nan 8.250 nan 0.000 0.442 16 V N 0.717 120.596 119.914 -0.058 0.000 2.261 16 V HA -0.264 3.851 4.120 -0.008 0.000 0.246 16 V C 2.016 178.096 176.094 -0.023 0.000 1.047 16 V CA 1.719 63.957 62.300 -0.103 0.000 1.015 16 V CB -0.609 31.061 31.823 -0.255 0.000 0.642 16 V HN 0.200 nan 8.190 nan 0.000 0.446 17 Y N 0.014 120.344 120.300 0.049 0.000 2.207 17 Y HA -0.235 4.316 4.550 0.002 0.000 0.287 17 Y C 2.609 178.551 175.900 0.070 0.000 1.156 17 Y CA 1.755 59.884 58.100 0.048 0.000 1.182 17 Y CB -1.091 37.398 38.460 0.049 0.000 0.979 17 Y HN 0.424 nan 8.280 nan 0.000 0.521 18 H N -0.085 119.080 119.070 0.157 0.000 2.321 18 H HA -0.128 4.422 4.556 -0.010 0.000 0.300 18 H C 2.090 177.454 175.328 0.061 0.000 1.087 18 H CA 1.890 57.992 56.048 0.090 0.000 1.319 18 H CB -0.560 29.238 29.762 0.060 0.000 1.379 18 H HN 0.254 nan 8.280 nan 0.000 0.501 19 L N 0.221 121.429 121.223 -0.027 0.000 2.079 19 L HA -0.190 4.145 4.340 -0.008 0.000 0.210 19 L C 2.421 179.241 176.870 -0.084 0.000 1.081 19 L CA 1.769 56.548 54.840 -0.102 0.000 0.752 19 L CB -0.399 41.645 42.059 -0.025 0.000 0.896 19 L HN 0.471 nan 8.230 nan 0.000 0.433 20 E N -0.208 119.985 120.200 -0.012 0.000 2.110 20 E HA -0.204 4.141 4.350 -0.008 0.000 0.193 20 E C 1.882 178.470 176.600 -0.020 0.000 0.988 20 E CA 1.110 57.515 56.400 0.009 0.000 0.804 20 E CB -0.131 29.614 29.700 0.076 0.000 0.745 20 E HN 0.497 nan 8.360 nan 0.000 0.458 21 N N 0.848 119.525 118.700 -0.038 0.000 2.188 21 N HA -0.137 4.598 4.740 -0.008 0.000 0.184 21 N C 1.652 177.101 175.510 -0.101 0.000 1.018 21 N CA 0.811 53.828 53.050 -0.054 0.000 0.858 21 N CB -0.100 38.369 38.487 -0.031 0.000 0.989 21 N HN 0.167 nan 8.380 nan 0.000 0.426 22 E N 0.720 120.806 120.200 -0.190 0.000 2.077 22 E HA -0.066 4.279 4.350 -0.008 0.000 0.193 22 E C 2.133 178.684 176.600 -0.082 0.000 0.989 22 E CA 0.478 56.783 56.400 -0.159 0.000 0.800 22 E CB -0.329 29.241 29.700 -0.216 0.000 0.746 22 E HN 0.089 nan 8.360 nan 0.000 0.452 23 V N 1.642 121.515 119.914 -0.068 0.000 2.332 23 V HA -0.279 3.836 4.120 -0.008 0.000 0.248 23 V C 2.449 178.527 176.094 -0.027 0.000 1.055 23 V CA 1.879 64.156 62.300 -0.038 0.000 1.038 23 V CB -0.823 30.983 31.823 -0.028 0.000 0.651 23 V HN 0.257 nan 8.190 nan 0.000 0.450 24 A N -0.358 122.447 122.820 -0.025 0.000 1.933 24 A HA -0.229 4.086 4.320 -0.008 0.000 0.218 24 A C 2.439 180.013 177.584 -0.016 0.000 1.175 24 A CA 1.790 53.817 52.037 -0.016 0.000 0.628 24 A CB -0.545 18.449 19.000 -0.011 0.000 0.814 24 A HN 0.411 nan 8.150 nan 0.000 0.444 25 R N -0.374 120.112 120.500 -0.023 0.000 2.115 25 R HA 0.008 4.343 4.340 -0.008 0.000 0.226 25 R C 1.907 178.197 176.300 -0.016 0.000 1.100 25 R CA 1.145 57.234 56.100 -0.018 0.000 0.980 25 R CB -0.382 29.905 30.300 -0.022 0.000 0.875 25 R HN 0.558 nan 8.270 nan 0.000 0.445 26 L N 0.606 121.817 121.223 -0.020 0.000 2.044 26 L HA -0.139 4.196 4.340 -0.008 0.000 0.205 26 L C 2.479 179.342 176.870 -0.011 0.000 1.075 26 L CA 1.475 56.306 54.840 -0.015 0.000 0.747 26 L CB -0.293 41.756 42.059 -0.017 0.000 0.903 26 L HN 0.082 nan 8.230 nan 0.000 0.435 27 K N 0.122 120.516 120.400 -0.011 0.000 2.074 27 K HA -0.230 4.085 4.320 -0.008 0.000 0.209 27 K C 2.057 178.653 176.600 -0.006 0.000 1.048 27 K CA 1.510 57.792 56.287 -0.008 0.000 0.926 27 K CB -0.116 32.380 32.500 -0.007 0.000 0.713 27 K HN 0.231 nan 8.250 nan 0.000 0.444 28 K N 0.385 120.782 120.400 -0.006 0.000 2.283 28 K HA -0.095 4.220 4.320 -0.008 0.000 0.202 28 K C 1.905 178.503 176.600 -0.004 0.000 1.048 28 K CA 0.616 56.901 56.287 -0.005 0.000 0.948 28 K CB 0.023 32.520 32.500 -0.004 0.000 0.742 28 K HN 0.057 nan 8.250 nan 0.000 0.458 29 L N 0.044 121.264 121.223 -0.005 0.000 2.375 29 L HA -0.031 4.304 4.340 -0.008 0.000 0.215 29 L C 1.572 178.440 176.870 -0.003 0.000 1.108 29 L CA 0.717 55.555 54.840 -0.004 0.000 0.830 29 L CB 0.411 42.468 42.059 -0.004 0.000 0.959 29 L HN -0.160 nan 8.230 nan 0.000 0.457 30 V N -1.154 118.757 119.914 -0.004 0.000 2.543 30 V HA 0.497 4.612 4.120 -0.008 0.000 0.232 30 V C 1.145 177.237 176.094 -0.003 0.000 1.087 30 V CA 0.737 63.035 62.300 -0.003 0.000 1.113 30 V CB -0.225 31.596 31.823 -0.004 0.000 0.779 30 V HN 0.401 nan 8.190 nan 0.000 0.495 31 G N 0.000 108.798 108.800 -0.003 0.000 5.446 31 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 31 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 31 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925