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 2eil_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.815 118.370 114.554 0.002 0.000 2.855 2 T HA 0.952 5.302 4.350 -0.000 0.000 0.281 2 T C -0.534 174.167 174.700 0.002 0.000 1.007 2 T CA -0.210 61.891 62.100 0.002 0.000 1.009 2 T CB 1.911 70.780 68.868 0.002 0.000 0.983 2 T HN 0.983 nan 8.240 nan 0.000 0.455 3 A N 2.447 125.268 122.820 0.002 0.000 2.556 3 A HA 0.743 5.063 4.320 -0.000 0.000 0.294 3 A C -0.413 177.172 177.584 0.002 0.000 1.091 3 A CA -1.192 50.846 52.037 0.002 0.000 0.704 3 A CB 1.318 20.319 19.000 0.002 0.000 1.300 3 A HN 0.886 nan 8.150 nan 0.000 0.406 4 K N 0.656 121.057 120.400 0.002 0.000 2.180 4 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 4 K C -2.249 174.352 176.600 0.001 0.000 1.014 4 K CA -1.125 55.163 56.287 0.001 0.000 0.913 4 K CB -0.169 32.332 32.500 0.002 0.000 1.008 4 K HN 0.470 nan 8.250 nan 0.000 0.490 5 P HA 0.036 nan 4.420 nan 0.000 0.272 5 P C -1.123 176.178 177.300 0.001 0.000 1.223 5 P CA -0.314 62.786 63.100 0.001 0.000 0.784 5 P CB 0.457 32.157 31.700 0.000 0.000 0.923 6 A N 2.274 125.095 122.820 0.001 0.000 2.566 6 A HA -0.055 4.265 4.320 -0.000 0.000 0.245 6 A C 1.335 178.920 177.584 0.001 0.000 1.056 6 A CA 0.318 52.355 52.037 0.001 0.000 0.757 6 A CB -0.236 18.765 19.000 0.001 0.000 0.979 6 A HN 0.559 nan 8.150 nan 0.000 0.508 7 K N 0.666 121.067 120.400 0.002 0.000 2.148 7 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 7 K C 0.448 177.049 176.600 0.001 0.000 1.050 7 K CA 1.685 57.973 56.287 0.002 0.000 0.942 7 K CB 0.034 32.535 32.500 0.002 0.000 0.724 7 K HN 0.902 nan 8.250 nan 0.000 0.446 8 T N -0.059 114.496 114.554 0.002 0.000 3.418 8 T HA 0.312 4.662 4.350 -0.000 0.000 0.315 8 T C -2.792 171.908 174.700 0.001 0.000 1.447 8 T CA -1.870 60.231 62.100 0.001 0.000 1.641 8 T CB 0.922 69.791 68.868 0.002 0.000 0.904 8 T HN -0.194 nan 8.240 nan 0.000 0.640 9 P HA 0.138 nan 4.420 nan 0.000 0.261 9 P C -0.211 177.088 177.300 -0.001 0.000 1.165 9 P CA 0.256 63.355 63.100 -0.001 0.000 0.759 9 P CB 0.285 31.984 31.700 -0.001 0.000 0.772 10 T N 1.927 116.480 114.554 -0.002 0.000 2.781 10 T HA 0.319 4.669 4.350 -0.000 0.000 0.305 10 T C 0.438 175.134 174.700 -0.006 0.000 1.001 10 T CA -0.647 61.451 62.100 -0.003 0.000 0.950 10 T CB 0.087 68.954 68.868 -0.002 0.000 0.955 10 T HN 0.440 nan 8.240 nan 0.000 0.471 11 S N 3.815 119.511 115.700 -0.007 0.000 2.589 11 S HA 0.205 4.675 4.470 -0.000 0.000 0.265 11 S C -1.687 172.905 174.600 -0.013 0.000 1.342 11 S CA -1.079 57.116 58.200 -0.009 0.000 1.005 11 S CB 0.614 63.809 63.200 -0.008 0.000 0.909 11 S HN 0.227 nan 8.310 nan 0.000 0.555 12 P HA -0.122 nan 4.420 nan 0.000 0.216 12 P C 1.570 178.856 177.300 -0.024 0.000 1.150 12 P CA 1.147 64.234 63.100 -0.021 0.000 0.843 12 P CB 0.082 31.770 31.700 -0.020 0.000 0.787 13 K N 0.113 120.501 120.400 -0.019 0.000 2.057 13 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 13 K C 1.926 178.514 176.600 -0.020 0.000 1.049 13 K CA 1.500 57.775 56.287 -0.020 0.000 0.931 13 K CB -0.344 32.148 32.500 -0.015 0.000 0.714 13 K HN 0.222 nan 8.250 nan 0.000 0.440 14 E N 0.415 120.605 120.200 -0.015 0.000 2.085 14 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 14 E C 2.160 178.750 176.600 -0.017 0.000 0.994 14 E CA 1.186 57.579 56.400 -0.012 0.000 0.801 14 E CB -0.026 29.669 29.700 -0.008 0.000 0.743 14 E HN 0.410 nan 8.360 nan 0.000 0.453 15 Q N 0.121 119.908 119.800 -0.022 0.000 2.167 15 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 15 Q C 2.192 178.162 176.000 -0.049 0.000 0.970 15 Q CA 1.112 56.897 55.803 -0.030 0.000 0.855 15 Q CB -0.105 28.614 28.738 -0.031 0.000 0.911 15 Q HN 0.214 nan 8.270 nan 0.000 0.438 16 A N 1.002 123.791 122.820 -0.052 0.000 1.930 16 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 16 A C 2.023 179.570 177.584 -0.062 0.000 1.175 16 A CA 0.940 52.934 52.037 -0.071 0.000 0.627 16 A CB -0.503 18.462 19.000 -0.058 0.000 0.815 16 A HN 0.269 nan 8.150 nan 0.000 0.443 17 I N -0.407 120.142 120.570 -0.036 0.000 2.142 17 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 17 I C 2.766 178.876 176.117 -0.011 0.000 1.078 17 I CA 1.269 62.557 61.300 -0.020 0.000 1.343 17 I CB -0.842 37.152 38.000 -0.009 0.000 1.046 17 I HN 0.401 nan 8.210 nan 0.000 0.405 18 G N 1.070 109.865 108.800 -0.009 0.000 2.440 18 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 18 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 18 G C 1.661 176.568 174.900 0.012 0.000 1.154 18 G CA 0.661 45.767 45.100 0.010 0.000 0.767 18 G HN 0.231 nan 8.290 nan 0.000 0.552 19 L N 1.108 122.304 121.223 -0.045 0.000 1.994 19 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 19 L C 2.990 179.787 176.870 -0.123 0.000 1.071 19 L CA 2.416 57.182 54.840 -0.123 0.000 0.745 19 L CB -0.728 41.174 42.059 -0.261 0.000 0.892 19 L HN 0.180 nan 8.230 nan 0.000 0.431 20 S N -1.146 114.490 115.700 -0.107 0.000 2.359 20 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 20 S C 1.981 176.623 174.600 0.071 0.000 1.035 20 S CA 1.450 59.626 58.200 -0.040 0.000 1.018 20 S CB -0.498 62.680 63.200 -0.036 0.000 0.876 20 S HN 0.336 nan 8.310 nan 0.000 0.448 21 V N 1.720 121.672 119.914 0.065 0.000 2.295 21 V HA -0.197 3.922 4.120 -0.000 0.000 0.246 21 V C 2.539 178.729 176.094 0.160 0.000 1.049 21 V CA 2.154 64.510 62.300 0.093 0.000 1.024 21 V CB -1.316 30.546 31.823 0.065 0.000 0.648 21 V HN 0.518 nan 8.190 nan 0.000 0.447 22 T N -0.197 114.470 114.554 0.189 0.000 2.674 22 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 22 T C 1.716 176.628 174.700 0.353 0.000 1.039 22 T CA 1.848 64.113 62.100 0.275 0.000 1.150 22 T CB -0.472 68.542 68.868 0.243 0.000 0.864 22 T HN 0.396 nan 8.240 nan 0.000 0.427 23 F N 0.843 120.801 119.950 0.013 0.000 2.161 23 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 23 F C 2.185 178.039 175.800 0.091 0.000 1.089 23 F CA 0.612 58.603 58.000 -0.015 0.000 1.282 23 F CB -0.330 38.649 39.000 -0.035 0.000 1.010 23 F HN 0.082 nan 8.300 nan 0.000 0.485 24 L N -0.431 120.958 121.223 0.277 0.000 2.093 24 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 24 L C 2.613 179.594 176.870 0.184 0.000 1.085 24 L CA 1.388 56.343 54.840 0.191 0.000 0.755 24 L CB -0.798 41.343 42.059 0.135 0.000 0.904 24 L HN 0.173 nan 8.230 nan 0.000 0.435 25 S N -0.643 115.187 115.700 0.218 0.000 2.442 25 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 25 S C 1.708 176.394 174.600 0.142 0.000 1.007 25 S CA 0.880 59.174 58.200 0.156 0.000 0.965 25 S CB -0.486 62.794 63.200 0.134 0.000 0.773 25 S HN 0.263 nan 8.310 nan 0.000 0.504 26 F N 1.349 121.306 119.950 0.011 0.000 2.220 26 F HA 0.406 4.933 4.527 0.000 0.000 0.290 26 F C 2.137 177.938 175.800 0.002 0.000 1.080 26 F CA 0.285 58.276 58.000 -0.015 0.000 1.318 26 F CB -0.401 38.553 39.000 -0.077 0.000 1.063 26 F HN 0.124 nan 8.300 nan 0.000 0.498 27 L N -0.623 120.735 121.223 0.225 0.000 2.109 27 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 27 L C 2.224 179.173 176.870 0.132 0.000 1.086 27 L CA 0.852 55.779 54.840 0.145 0.000 0.760 27 L CB -0.679 41.449 42.059 0.116 0.000 0.910 27 L HN 0.166 nan 8.230 nan 0.000 0.437 28 L N -0.161 121.137 121.223 0.126 0.000 1.988 28 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 28 L C 0.047 177.009 176.870 0.154 0.000 1.071 28 L CA 1.406 56.319 54.840 0.121 0.000 0.744 28 L CB -1.914 40.197 42.059 0.087 0.000 0.893 28 L HN 0.187 nan 8.230 nan 0.000 0.433 29 P HA -0.179 nan 4.420 nan 0.000 0.215 29 P C 1.503 178.938 177.300 0.225 0.000 1.157 29 P CA 1.842 65.016 63.100 0.123 0.000 0.868 29 P CB -0.015 31.707 31.700 0.037 0.000 0.788 30 A N -0.223 122.698 122.820 0.169 0.000 1.877 30 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 30 A C 2.514 180.222 177.584 0.207 0.000 1.186 30 A CA 2.114 54.255 52.037 0.173 0.000 0.620 30 A CB -1.924 17.150 19.000 0.123 0.000 0.822 30 A HN 0.275 nan 8.150 nan 0.000 0.443 31 G N -1.710 107.206 108.800 0.194 0.000 2.440 31 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 31 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 31 G C 1.403 176.449 174.900 0.244 0.000 1.154 31 G CA 1.098 46.304 45.100 0.178 0.000 0.767 31 G HN 0.689 nan 8.290 nan 0.000 0.552 32 W N 0.914 122.289 121.300 0.125 0.000 2.354 32 W HA -0.127 4.533 4.660 -0.000 0.000 0.315 32 W C 2.567 179.299 176.519 0.355 0.000 1.206 32 W CA 2.015 59.490 57.345 0.215 0.000 1.290 32 W CB -0.375 29.203 29.460 0.197 0.000 1.152 32 W HN 0.038 nan 8.180 nan 0.000 0.489 33 V N 0.619 120.880 119.914 0.578 0.000 2.295 33 V HA -0.307 3.812 4.120 -0.000 0.000 0.246 33 V C 2.213 178.433 176.094 0.210 0.000 1.049 33 V CA 1.638 64.223 62.300 0.475 0.000 1.024 33 V CB -1.138 30.969 31.823 0.473 0.000 0.648 33 V HN 0.138 nan 8.190 nan 0.000 0.447 34 L N -1.149 120.168 121.223 0.157 0.000 2.141 34 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 34 L C 2.193 179.028 176.870 -0.058 0.000 1.094 34 L CA 1.745 56.619 54.840 0.057 0.000 0.763 34 L CB -1.190 40.914 42.059 0.075 0.000 0.908 34 L HN 0.489 nan 8.230 nan 0.000 0.437 35 Y N 0.146 120.311 120.300 -0.225 0.000 2.133 35 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 35 Y C 2.056 177.601 175.900 -0.592 0.000 1.134 35 Y CA 1.782 59.639 58.100 -0.406 0.000 1.133 35 Y CB -0.307 37.835 38.460 -0.530 0.000 0.987 35 Y HN 0.347 nan 8.280 nan 0.000 0.502 36 H N 0.213 118.968 119.070 -0.525 0.000 2.607 36 H HA 0.100 4.656 4.556 -0.000 0.000 0.288 36 H C 1.938 176.590 175.328 -1.127 0.000 1.058 36 H CA 0.175 55.684 56.048 -0.898 0.000 1.178 36 H CB -0.197 28.851 29.762 -1.191 0.000 1.340 36 H HN 0.371 nan 8.280 nan 0.000 0.591 37 L N 0.053 120.943 121.223 -0.555 0.000 2.042 37 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 37 L C 1.515 178.240 176.870 -0.242 0.000 1.076 37 L CA 1.593 56.255 54.840 -0.296 0.000 0.749 37 L CB -0.013 41.969 42.059 -0.129 0.000 0.893 37 L HN 0.375 nan 8.230 nan 0.000 0.432 38 D N -0.495 119.738 120.400 -0.278 0.000 2.183 38 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 38 D C 1.744 177.948 176.300 -0.160 0.000 0.969 38 D CA 0.661 54.551 54.000 -0.183 0.000 0.842 38 D CB -0.020 40.668 40.800 -0.186 0.000 0.957 38 D HN 0.267 nan 8.370 nan 0.000 0.484 39 N N -0.886 117.656 118.700 -0.264 0.000 2.381 39 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 39 N C 1.199 176.711 175.510 0.004 0.000 1.025 39 N CA 0.722 53.668 53.050 -0.174 0.000 0.888 39 N CB -0.164 38.176 38.487 -0.245 0.000 0.965 39 N HN 0.475 nan 8.380 nan 0.000 0.438 40 Y N 0.624 120.901 120.300 -0.039 0.000 2.266 40 Y HA 0.128 4.678 4.550 -0.000 0.000 0.294 40 Y C 2.062 177.951 175.900 -0.018 0.000 1.127 40 Y CA -0.028 58.058 58.100 -0.024 0.000 1.140 40 Y CB 0.071 38.521 38.460 -0.017 0.000 1.071 40 Y HN -0.130 nan 8.280 nan 0.000 0.525 41 K N 0.595 121.075 120.400 0.134 0.000 2.059 41 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 41 K C 0.673 177.299 176.600 0.043 0.000 1.050 41 K CA 1.541 57.867 56.287 0.065 0.000 0.927 41 K CB -0.071 32.443 32.500 0.023 0.000 0.714 41 K HN -0.154 nan 8.250 nan 0.000 0.447 42 K N 0.738 121.158 120.400 0.032 0.000 2.579 42 K HA 0.283 4.603 4.320 -0.000 0.000 0.225 42 K C -1.663 174.954 176.600 0.028 0.000 0.992 42 K CA -0.229 56.071 56.287 0.022 0.000 1.018 42 K CB 1.356 33.858 32.500 0.005 0.000 1.249 42 K HN -0.011 nan 8.250 nan 0.000 0.489 43 S N 0.000 115.724 115.700 0.040 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.225 58.200 0.042 0.000 1.107 43 S CB 0.000 63.241 63.200 0.068 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517