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_B 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 1.676 121.277 119.600 0.001 0.000 2.065 2 M HA -0.107 4.369 4.480 -0.005 0.000 0.259 2 M C 1.756 178.057 176.300 0.002 0.000 1.071 2 M CA 1.927 57.227 55.300 0.001 0.000 1.109 2 M CB -0.798 31.803 32.600 0.001 0.000 1.313 2 M HN 0.102 nan 8.290 nan 0.000 0.408 3 K N -0.103 120.298 120.400 0.002 0.000 2.097 3 K HA -0.167 4.150 4.320 -0.005 0.000 0.206 3 K C 2.084 178.685 176.600 0.002 0.000 1.049 3 K CA 1.155 57.444 56.287 0.002 0.000 0.933 3 K CB -0.201 32.301 32.500 0.002 0.000 0.717 3 K HN 0.495 nan 8.250 nan 0.000 0.442 4 Q N 0.356 120.157 119.800 0.001 0.000 2.124 4 Q HA -0.146 4.191 4.340 -0.005 0.000 0.202 4 Q C 2.061 178.061 176.000 0.001 0.000 0.977 4 Q CA 0.965 56.769 55.803 0.001 0.000 0.850 4 Q CB -0.039 28.699 28.738 0.000 0.000 0.901 4 Q HN 0.156 nan 8.270 nan 0.000 0.429 5 L N 0.984 122.207 121.223 0.000 0.000 2.027 5 L HA -0.160 4.177 4.340 -0.005 0.000 0.206 5 L C 2.029 178.899 176.870 0.001 0.000 1.074 5 L CA 1.730 56.569 54.840 -0.000 0.000 0.745 5 L CB -0.370 41.689 42.059 -0.000 0.000 0.898 5 L HN 0.160 nan 8.230 nan 0.000 0.433 6 E N -0.657 119.544 120.200 0.002 0.000 2.110 6 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 6 E C 1.694 178.297 176.600 0.005 0.000 0.988 6 E CA 1.272 57.675 56.400 0.004 0.000 0.804 6 E CB -0.143 29.560 29.700 0.005 0.000 0.745 6 E HN 0.510 nan 8.360 nan 0.000 0.458 7 D N 0.731 121.134 120.400 0.004 0.000 2.117 7 D HA -0.162 4.474 4.640 -0.005 0.000 0.197 7 D C 1.860 178.162 176.300 0.004 0.000 0.987 7 D CA 1.085 55.088 54.000 0.005 0.000 0.829 7 D CB -0.134 40.669 40.800 0.004 0.000 0.961 7 D HN 0.064 nan 8.370 nan 0.000 0.460 8 K N 0.758 121.159 120.400 0.001 0.000 2.057 8 K HA -0.094 4.223 4.320 -0.005 0.000 0.207 8 K C 1.991 178.590 176.600 -0.002 0.000 1.049 8 K CA 0.756 57.042 56.287 -0.001 0.000 0.931 8 K CB -0.007 32.492 32.500 -0.002 0.000 0.714 8 K HN -0.102 nan 8.250 nan 0.000 0.440 9 V N 1.727 121.640 119.914 -0.002 0.000 2.358 9 V HA -0.201 3.916 4.120 -0.005 0.000 0.246 9 V C 2.246 178.339 176.094 -0.002 0.000 1.047 9 V CA 1.783 64.079 62.300 -0.006 0.000 1.035 9 V CB -0.409 31.412 31.823 -0.004 0.000 0.658 9 V HN 0.374 nan 8.190 nan 0.000 0.452 10 E N 0.071 120.276 120.200 0.008 0.000 2.058 10 E HA -0.259 4.088 4.350 -0.005 0.000 0.194 10 E C 2.161 178.775 176.600 0.023 0.000 0.997 10 E CA 1.665 58.077 56.400 0.021 0.000 0.801 10 E CB -0.311 29.404 29.700 0.025 0.000 0.746 10 E HN 0.722 nan 8.360 nan 0.000 0.450 11 E N 0.767 120.975 120.200 0.014 0.000 2.038 11 E HA -0.158 4.189 4.350 -0.005 0.000 0.195 11 E C 2.041 178.645 176.600 0.007 0.000 1.000 11 E CA 2.315 58.722 56.400 0.012 0.000 0.803 11 E CB -0.575 29.128 29.700 0.004 0.000 0.750 11 E HN 0.113 nan 8.360 nan 0.000 0.448 12 T N 1.086 115.637 114.554 -0.005 0.000 2.665 12 T HA -0.185 4.162 4.350 -0.005 0.000 0.268 12 T C 1.716 176.394 174.700 -0.037 0.000 1.035 12 T CA 1.477 63.567 62.100 -0.017 0.000 1.151 12 T CB -0.543 68.311 68.868 -0.023 0.000 0.862 12 T HN 0.174 nan 8.240 nan 0.000 0.438 13 L N 1.234 122.428 121.223 -0.049 0.000 2.079 13 L HA -0.067 4.270 4.340 -0.005 0.000 0.210 13 L C 2.440 179.259 176.870 -0.085 0.000 1.081 13 L CA 1.694 56.459 54.840 -0.125 0.000 0.752 13 L CB -0.853 41.152 42.059 -0.089 0.000 0.896 13 L HN 0.121 nan 8.230 nan 0.000 0.433 14 S N -0.778 114.956 115.700 0.057 0.000 2.383 14 S HA -0.152 4.315 4.470 -0.005 0.000 0.227 14 S C 1.902 176.578 174.600 0.126 0.000 1.026 14 S CA 1.126 59.421 58.200 0.158 0.000 0.981 14 S CB -0.202 63.066 63.200 0.114 0.000 0.818 14 S HN 0.448 nan 8.310 nan 0.000 0.472 15 K N 0.767 121.202 120.400 0.058 0.000 2.057 15 K HA -0.051 4.265 4.320 -0.005 0.000 0.207 15 K C 2.033 178.682 176.600 0.082 0.000 1.049 15 K CA 1.182 57.508 56.287 0.065 0.000 0.931 15 K CB -0.361 32.154 32.500 0.025 0.000 0.714 15 K HN 0.154 nan 8.250 nan 0.000 0.440 16 V N 0.512 120.420 119.914 -0.009 0.000 2.295 16 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 16 V C 1.950 178.030 176.094 -0.023 0.000 1.049 16 V CA 1.670 63.930 62.300 -0.068 0.000 1.024 16 V CB -0.576 31.133 31.823 -0.190 0.000 0.648 16 V HN 0.230 nan 8.190 nan 0.000 0.447 17 Y N 0.108 120.437 120.300 0.049 0.000 2.207 17 Y HA -0.262 4.289 4.550 0.001 0.000 0.287 17 Y C 2.603 178.532 175.900 0.049 0.000 1.156 17 Y CA 1.883 60.007 58.100 0.041 0.000 1.182 17 Y CB -0.963 37.523 38.460 0.043 0.000 0.979 17 Y HN 0.443 nan 8.280 nan 0.000 0.521 18 H N -0.269 118.897 119.070 0.161 0.000 2.321 18 H HA -0.127 4.425 4.556 -0.007 0.000 0.300 18 H C 2.020 177.384 175.328 0.060 0.000 1.087 18 H CA 1.971 58.072 56.048 0.089 0.000 1.319 18 H CB -0.472 29.326 29.762 0.061 0.000 1.379 18 H HN 0.252 nan 8.280 nan 0.000 0.501 19 L N 0.166 121.403 121.223 0.022 0.000 2.131 19 L HA -0.141 4.196 4.340 -0.005 0.000 0.210 19 L C 2.361 179.195 176.870 -0.060 0.000 1.092 19 L CA 1.464 56.278 54.840 -0.043 0.000 0.759 19 L CB -0.355 41.714 42.059 0.018 0.000 0.903 19 L HN 0.457 nan 8.230 nan 0.000 0.435 20 E N -0.026 120.168 120.200 -0.011 0.000 2.072 20 E HA -0.180 4.167 4.350 -0.005 0.000 0.191 20 E C 1.852 178.435 176.600 -0.027 0.000 0.985 20 E CA 1.012 57.415 56.400 0.006 0.000 0.801 20 E CB -0.097 29.648 29.700 0.076 0.000 0.750 20 E HN 0.513 nan 8.360 nan 0.000 0.452 21 N N 1.017 119.679 118.700 -0.063 0.000 2.188 21 N HA -0.138 4.599 4.740 -0.005 0.000 0.184 21 N C 1.642 177.076 175.510 -0.126 0.000 1.018 21 N CA 0.817 53.813 53.050 -0.090 0.000 0.858 21 N CB -0.152 38.270 38.487 -0.109 0.000 0.989 21 N HN 0.176 nan 8.380 nan 0.000 0.426 22 E N 0.696 120.772 120.200 -0.206 0.000 2.077 22 E HA -0.074 4.272 4.350 -0.005 0.000 0.193 22 E C 2.068 178.621 176.600 -0.077 0.000 0.989 22 E CA 0.578 56.883 56.400 -0.158 0.000 0.800 22 E CB -0.243 29.348 29.700 -0.182 0.000 0.746 22 E HN 0.125 nan 8.360 nan 0.000 0.452 23 V N 1.430 121.307 119.914 -0.062 0.000 2.515 23 V HA -0.206 3.910 4.120 -0.005 0.000 0.250 23 V C 2.394 178.472 176.094 -0.026 0.000 1.058 23 V CA 1.574 63.854 62.300 -0.034 0.000 1.064 23 V CB -0.697 31.112 31.823 -0.023 0.000 0.675 23 V HN 0.230 nan 8.190 nan 0.000 0.461 24 A N 0.161 122.964 122.820 -0.029 0.000 1.898 24 A HA -0.234 4.082 4.320 -0.005 0.000 0.216 24 A C 2.404 179.975 177.584 -0.021 0.000 1.181 24 A CA 1.939 53.964 52.037 -0.020 0.000 0.620 24 A CB -0.522 18.467 19.000 -0.018 0.000 0.819 24 A HN 0.493 nan 8.150 nan 0.000 0.442 25 R N -0.294 120.188 120.500 -0.030 0.000 2.073 25 R HA -0.059 4.278 4.340 -0.005 0.000 0.234 25 R C 1.959 178.248 176.300 -0.018 0.000 1.134 25 R CA 1.557 57.642 56.100 -0.024 0.000 0.952 25 R CB -0.415 29.866 30.300 -0.031 0.000 0.850 25 R HN 0.502 nan 8.270 nan 0.000 0.433 26 L N 0.691 121.902 121.223 -0.020 0.000 2.046 26 L HA -0.177 4.159 4.340 -0.005 0.000 0.208 26 L C 2.499 179.364 176.870 -0.010 0.000 1.077 26 L CA 1.653 56.485 54.840 -0.013 0.000 0.747 26 L CB -0.341 41.710 42.059 -0.014 0.000 0.896 26 L HN 0.180 nan 8.230 nan 0.000 0.432 27 K N -0.065 120.328 120.400 -0.010 0.000 2.063 27 K HA -0.223 4.093 4.320 -0.005 0.000 0.208 27 K C 2.226 178.822 176.600 -0.006 0.000 1.048 27 K CA 1.231 57.514 56.287 -0.007 0.000 0.928 27 K CB -0.168 32.328 32.500 -0.007 0.000 0.713 27 K HN 0.097 nan 8.250 nan 0.000 0.442 28 K N 1.180 121.575 120.400 -0.007 0.000 2.097 28 K HA -0.154 4.163 4.320 -0.005 0.000 0.206 28 K C 2.001 178.598 176.600 -0.005 0.000 1.049 28 K CA 1.212 57.495 56.287 -0.006 0.000 0.933 28 K CB -0.106 32.390 32.500 -0.007 0.000 0.717 28 K HN 0.007 nan 8.250 nan 0.000 0.442 29 L N 1.098 122.318 121.223 -0.005 0.000 1.994 29 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 29 L C 2.500 179.368 176.870 -0.003 0.000 1.071 29 L CA 1.598 56.435 54.840 -0.004 0.000 0.745 29 L CB -0.877 41.180 42.059 -0.004 0.000 0.892 29 L HN 0.162 nan 8.230 nan 0.000 0.431 30 V N -2.955 116.957 119.914 -0.003 0.000 2.809 30 V HA 0.331 4.448 4.120 -0.005 0.000 0.256 30 V C 1.213 177.306 176.094 -0.002 0.000 1.080 30 V CA 0.424 62.722 62.300 -0.003 0.000 1.102 30 V CB -1.505 30.316 31.823 -0.003 0.000 0.705 30 V HN 0.567 nan 8.190 nan 0.000 0.475 31 G N 0.000 108.798 108.800 -0.003 0.000 5.446 31 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 31 G HA3 0.000 3.957 3.960 -0.005 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