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 3lku_1_B DATA FIRST_RESID 3 DATA SEQUENCE TSASGPEHEF VSKFLTLATL TEPKLPKSYT KPLKDVTNLG VPLPTLKYKY DATA SEQUENCE KQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.683 174.700 -0.028 0.000 1.109 3 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 3 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 4 S N -0.278 115.409 115.700 -0.022 0.000 2.607 4 S HA 0.292 4.762 4.470 0.000 0.000 0.224 4 S C 2.057 176.656 174.600 -0.001 0.000 0.969 4 S CA 0.484 58.675 58.200 -0.016 0.000 0.927 4 S CB -0.686 62.506 63.200 -0.014 0.000 0.772 4 S HN 1.208 nan 8.310 nan 0.000 0.533 5 A N 2.037 124.858 122.820 0.001 0.000 2.014 5 A HA 0.085 4.405 4.320 0.000 0.000 0.218 5 A C 2.142 179.736 177.584 0.016 0.000 1.163 5 A CA 1.193 53.235 52.037 0.007 0.000 0.652 5 A CB -0.563 18.440 19.000 0.005 0.000 0.808 5 A HN 0.847 nan 8.150 nan 0.000 0.449 6 S N -1.679 114.035 115.700 0.023 0.000 2.663 6 S HA 0.365 4.835 4.470 0.000 0.000 0.243 6 S C 1.540 176.184 174.600 0.075 0.000 1.009 6 S CA 0.571 58.798 58.200 0.045 0.000 0.988 6 S CB -0.047 63.184 63.200 0.050 0.000 0.896 6 S HN 0.506 nan 8.310 nan 0.000 0.502 7 G N 3.472 112.303 108.800 0.050 0.000 2.491 7 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 7 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 7 G C -0.648 174.323 174.900 0.117 0.000 1.180 7 G CA 1.102 46.241 45.100 0.065 0.000 0.774 7 G HN 0.518 nan 8.290 nan 0.000 0.562 8 P HA -0.103 nan 4.420 nan 0.000 0.215 8 P C 1.652 179.034 177.300 0.137 0.000 1.157 8 P CA 1.533 64.690 63.100 0.096 0.000 0.874 8 P CB 0.007 31.738 31.700 0.053 0.000 0.790 9 E N -1.957 118.318 120.200 0.124 0.000 2.112 9 E HA -0.199 4.151 4.350 0.000 0.000 0.190 9 E C 2.097 178.809 176.600 0.187 0.000 0.979 9 E CA 0.388 56.876 56.400 0.146 0.000 0.814 9 E CB -0.334 29.415 29.700 0.082 0.000 0.762 9 E HN 0.313 nan 8.360 nan 0.000 0.460 10 H N 1.076 120.198 119.070 0.087 0.000 2.319 10 H HA -0.113 4.443 4.556 0.000 0.000 0.299 10 H C 1.797 177.171 175.328 0.078 0.000 1.092 10 H CA 1.470 57.560 56.048 0.070 0.000 1.302 10 H CB 0.383 30.172 29.762 0.046 0.000 1.373 10 H HN 0.140 nan 8.280 nan 0.000 0.497 11 E N 0.091 120.433 120.200 0.236 0.000 2.077 11 E HA -0.166 4.184 4.350 0.000 0.000 0.193 11 E C 2.216 178.878 176.600 0.103 0.000 0.989 11 E CA 0.727 57.226 56.400 0.165 0.000 0.800 11 E CB -0.676 29.121 29.700 0.163 0.000 0.746 11 E HN 0.441 nan 8.360 nan 0.000 0.452 12 F N 1.228 121.197 119.950 0.031 0.000 2.146 12 F HA -0.190 4.337 4.527 0.000 0.000 0.298 12 F C 2.229 178.048 175.800 0.031 0.000 1.096 12 F CA 0.959 58.979 58.000 0.033 0.000 1.275 12 F CB -0.217 38.791 39.000 0.014 0.000 1.008 12 F HN -0.214 nan 8.300 nan 0.000 0.480 13 V N -0.714 119.179 119.914 -0.035 0.000 2.295 13 V HA -0.288 3.832 4.120 0.000 0.000 0.246 13 V C 2.647 178.642 176.094 -0.166 0.000 1.049 13 V CA 2.055 64.278 62.300 -0.129 0.000 1.024 13 V CB -1.043 30.744 31.823 -0.059 0.000 0.648 13 V HN 0.478 nan 8.190 nan 0.000 0.447 14 S N -0.859 114.722 115.700 -0.199 0.000 2.370 14 S HA -0.241 4.229 4.470 0.000 0.000 0.226 14 S C 2.076 176.610 174.600 -0.110 0.000 1.033 14 S CA 1.838 59.939 58.200 -0.166 0.000 1.011 14 S CB -0.182 62.908 63.200 -0.182 0.000 0.852 14 S HN 0.598 nan 8.310 nan 0.000 0.457 15 K N -0.525 119.800 120.400 -0.124 0.000 2.057 15 K HA -0.034 4.286 4.320 0.000 0.000 0.206 15 K C 1.857 178.363 176.600 -0.157 0.000 1.050 15 K CA 1.418 57.633 56.287 -0.120 0.000 0.935 15 K CB -0.367 32.074 32.500 -0.098 0.000 0.715 15 K HN 0.426 nan 8.250 nan 0.000 0.439 16 F N 1.689 121.385 119.950 -0.424 0.000 2.134 16 F HA -0.211 4.316 4.527 0.000 0.000 0.299 16 F C 1.971 177.637 175.800 -0.223 0.000 1.097 16 F CA 0.972 58.732 58.000 -0.400 0.000 1.264 16 F CB -0.174 38.442 39.000 -0.641 0.000 1.001 16 F HN -0.084 nan 8.300 nan 0.000 0.479 17 L N -0.014 121.231 121.223 0.036 0.000 2.046 17 L HA -0.182 4.159 4.340 0.000 0.000 0.208 17 L C 2.285 179.104 176.870 -0.085 0.000 1.077 17 L CA 2.393 57.234 54.840 0.001 0.000 0.747 17 L CB -1.248 40.813 42.059 0.004 0.000 0.896 17 L HN 0.154 nan 8.230 nan 0.000 0.432 18 T N -0.185 114.310 114.554 -0.097 0.000 2.708 18 T HA -0.167 4.183 4.350 0.000 0.000 0.266 18 T C 1.936 176.557 174.700 -0.132 0.000 1.037 18 T CA 1.873 63.916 62.100 -0.095 0.000 1.146 18 T CB -0.342 68.481 68.868 -0.075 0.000 0.865 18 T HN 0.301 nan 8.240 nan 0.000 0.435 19 L N 0.794 121.901 121.223 -0.193 0.000 2.083 19 L HA -0.051 4.289 4.340 0.000 0.000 0.209 19 L C 2.933 179.647 176.870 -0.259 0.000 1.083 19 L CA 1.157 55.860 54.840 -0.228 0.000 0.752 19 L CB -0.619 41.271 42.059 -0.282 0.000 0.899 19 L HN 0.231 nan 8.230 nan 0.000 0.433 20 A N -0.514 122.108 122.820 -0.330 0.000 2.119 20 A HA -0.095 4.225 4.320 0.000 0.000 0.217 20 A C 1.937 179.435 177.584 -0.144 0.000 1.153 20 A CA 1.672 53.541 52.037 -0.280 0.000 0.692 20 A CB -0.538 18.282 19.000 -0.301 0.000 0.799 20 A HN 0.497 nan 8.150 nan 0.000 0.458 21 T N -3.930 110.555 114.554 -0.115 0.000 3.231 21 T HA 0.376 4.726 4.350 0.000 0.000 0.292 21 T C 1.276 175.938 174.700 -0.063 0.000 1.001 21 T CA -0.089 61.968 62.100 -0.072 0.000 0.920 21 T CB -0.371 68.467 68.868 -0.050 0.000 1.140 21 T HN 0.171 nan 8.240 nan 0.000 0.525 22 L N 2.229 123.407 121.223 -0.076 0.000 2.043 22 L HA -0.011 4.329 4.340 0.000 0.000 0.212 22 L C 1.700 178.541 176.870 -0.049 0.000 1.075 22 L CA 1.622 56.425 54.840 -0.062 0.000 0.752 22 L CB -0.673 41.345 42.059 -0.069 0.000 0.891 22 L HN 0.603 nan 8.230 nan 0.000 0.432 23 T N -3.996 110.528 114.554 -0.050 0.000 2.926 23 T HA 0.373 4.723 4.350 0.000 0.000 0.289 23 T C -0.364 174.313 174.700 -0.039 0.000 1.054 23 T CA -1.001 61.075 62.100 -0.040 0.000 1.015 23 T CB 1.694 70.539 68.868 -0.038 0.000 1.167 23 T HN -0.160 nan 8.240 nan 0.000 0.526 24 E N 2.486 122.667 120.200 -0.032 0.000 2.493 24 E HA 0.274 4.624 4.350 0.000 0.000 0.255 24 E C -2.203 174.376 176.600 -0.035 0.000 0.999 24 E CA -0.884 55.499 56.400 -0.028 0.000 0.934 24 E CB -0.385 29.302 29.700 -0.021 0.000 0.940 24 E HN 0.425 nan 8.360 nan 0.000 0.473 25 P HA -0.125 nan 4.420 nan 0.000 0.265 25 P C 0.733 178.002 177.300 -0.052 0.000 1.187 25 P CA 0.031 63.106 63.100 -0.043 0.000 0.766 25 P CB 0.700 32.381 31.700 -0.031 0.000 0.820 26 K N 1.845 122.206 120.400 -0.065 0.000 2.059 26 K HA -0.172 4.148 4.320 0.000 0.000 0.212 26 K C 0.211 176.735 176.600 -0.128 0.000 1.050 26 K CA 1.379 57.614 56.287 -0.087 0.000 0.927 26 K CB -0.194 32.251 32.500 -0.092 0.000 0.714 26 K HN 0.255 nan 8.250 nan 0.000 0.447 27 L N 2.571 123.706 121.223 -0.146 0.000 2.272 27 L HA 0.307 4.647 4.340 0.000 0.000 0.289 27 L C -2.057 174.779 176.870 -0.057 0.000 1.032 27 L CA -2.283 52.434 54.840 -0.205 0.000 0.810 27 L CB 1.127 43.014 42.059 -0.287 0.000 1.205 27 L HN 0.147 nan 8.230 nan 0.000 0.422 28 P HA 0.173 nan 4.420 nan 0.000 0.274 28 P C 0.186 177.540 177.300 0.089 0.000 1.246 28 P CA -0.486 62.642 63.100 0.046 0.000 0.795 28 P CB 1.063 32.798 31.700 0.058 0.000 1.006 29 K N 0.356 120.794 120.400 0.063 0.000 2.160 29 K HA -0.115 4.205 4.320 0.000 0.000 0.206 29 K C 1.852 178.497 176.600 0.076 0.000 1.047 29 K CA 2.114 58.439 56.287 0.064 0.000 0.930 29 K CB -0.389 32.135 32.500 0.040 0.000 0.720 29 K HN 0.537 nan 8.250 nan 0.000 0.450 30 S N -0.380 115.366 115.700 0.077 0.000 2.603 30 S HA -0.040 4.430 4.470 0.000 0.000 0.220 30 S C 0.319 174.967 174.600 0.080 0.000 0.967 30 S CA -0.495 57.741 58.200 0.060 0.000 0.920 30 S CB -0.415 62.811 63.200 0.043 0.000 0.773 30 S HN 0.248 nan 8.310 nan 0.000 0.529 31 Y N 3.233 123.534 120.300 0.003 0.000 2.620 31 Y HA 0.325 4.875 4.550 0.000 0.000 0.330 31 Y C -0.279 175.623 175.900 0.003 0.000 1.186 31 Y CA 0.461 58.562 58.100 0.003 0.000 1.467 31 Y CB 0.255 38.717 38.460 0.003 0.000 1.262 31 Y HN 0.073 nan 8.280 nan 0.000 0.550 32 T N 7.882 121.965 114.554 -0.786 0.000 2.949 32 T HA 0.169 4.519 4.350 0.000 0.000 0.300 32 T C -0.839 173.372 174.700 -0.815 0.000 0.988 32 T CA -1.015 60.704 62.100 -0.635 0.000 0.993 32 T CB 0.710 69.414 68.868 -0.275 0.000 0.984 32 T HN 0.534 nan 8.240 nan 0.000 0.442 33 K N 4.055 124.031 120.400 -0.707 0.000 2.447 33 K HA 0.156 4.476 4.320 0.000 0.000 0.281 33 K C -2.326 174.163 176.600 -0.185 0.000 1.031 33 K CA -1.363 54.727 56.287 -0.328 0.000 1.019 33 K CB 0.272 32.720 32.500 -0.086 0.000 0.918 33 K HN 0.215 nan 8.250 nan 0.000 0.476 34 P HA -0.098 nan 4.420 nan 0.000 0.262 34 P C 0.461 177.729 177.300 -0.053 0.000 1.182 34 P CA -0.168 62.887 63.100 -0.076 0.000 0.761 34 P CB 0.471 32.145 31.700 -0.044 0.000 0.795 35 L N 4.431 125.625 121.223 -0.048 0.000 2.265 35 L HA -0.148 4.192 4.340 0.000 0.000 0.215 35 L C 1.754 178.611 176.870 -0.021 0.000 1.117 35 L CA 1.774 56.594 54.840 -0.033 0.000 0.782 35 L CB -0.856 41.184 42.059 -0.031 0.000 0.914 35 L HN 0.296 nan 8.230 nan 0.000 0.441 36 K N -0.672 119.716 120.400 -0.019 0.000 2.211 36 K HA -0.146 4.174 4.320 0.000 0.000 0.204 36 K C 0.914 177.510 176.600 -0.007 0.000 1.047 36 K CA 1.410 57.690 56.287 -0.012 0.000 0.935 36 K CB -0.050 32.444 32.500 -0.010 0.000 0.728 36 K HN 0.368 nan 8.250 nan 0.000 0.452 37 D N -0.184 120.212 120.400 -0.007 0.000 2.369 37 D HA 0.020 4.660 4.640 0.000 0.000 0.211 37 D C -0.234 176.069 176.300 0.005 0.000 1.077 37 D CA 0.120 54.122 54.000 0.003 0.000 0.842 37 D CB 0.446 41.252 40.800 0.009 0.000 0.947 37 D HN -0.154 nan 8.370 nan 0.000 0.509 38 V N 1.438 121.352 119.914 -0.001 0.000 2.479 38 V HA 0.025 4.145 4.120 0.000 0.000 0.281 38 V C 1.429 177.525 176.094 0.004 0.000 1.031 38 V CA 0.770 63.072 62.300 0.003 0.000 1.038 38 V CB 1.431 33.252 31.823 -0.004 0.000 0.981 38 V HN 0.068 nan 8.190 nan 0.000 0.478 39 T N 4.111 118.670 114.554 0.008 0.000 3.023 39 T HA 0.129 4.479 4.350 0.000 0.000 0.249 39 T C 0.582 175.286 174.700 0.006 0.000 1.050 39 T CA 0.285 62.389 62.100 0.007 0.000 1.088 39 T CB -0.015 68.859 68.868 0.009 0.000 0.946 39 T HN 0.826 nan 8.240 nan 0.000 0.480 40 N N 0.331 119.035 118.700 0.007 0.000 2.825 40 N HA 0.231 4.971 4.740 0.000 0.000 0.253 40 N C -0.922 174.592 175.510 0.007 0.000 1.426 40 N CA -0.659 52.395 53.050 0.006 0.000 0.851 40 N CB 1.036 39.527 38.487 0.007 0.000 1.470 40 N HN 0.030 nan 8.380 nan 0.000 0.517 41 L N 0.306 121.532 121.223 0.005 0.000 2.965 41 L HA 0.399 4.739 4.340 0.000 0.000 0.254 41 L C 1.391 178.264 176.870 0.006 0.000 1.220 41 L CA 0.038 54.881 54.840 0.004 0.000 1.023 41 L CB -0.630 41.430 42.059 0.001 0.000 1.355 41 L HN 0.989 nan 8.230 nan 0.000 0.545 42 G N 0.692 109.497 108.800 0.008 0.000 2.527 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.268 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.268 42 G C -0.246 174.658 174.900 0.007 0.000 1.175 42 G CA -0.248 44.858 45.100 0.009 0.000 0.962 42 G HN -0.024 nan 8.290 nan 0.000 0.560 43 V N 2.815 122.733 119.914 0.006 0.000 2.547 43 V HA 0.575 4.696 4.120 0.000 0.000 0.299 43 V C -1.564 174.532 176.094 0.003 0.000 1.040 43 V CA -0.877 61.426 62.300 0.004 0.000 0.913 43 V CB 1.473 33.299 31.823 0.005 0.000 0.992 43 V HN 0.706 nan 8.190 nan 0.000 0.449 44 P HA 0.234 nan 4.420 nan 0.000 0.268 44 P C -0.637 176.662 177.300 -0.001 0.000 1.204 44 P CA -0.020 63.080 63.100 -0.001 0.000 0.768 44 P CB 0.344 32.042 31.700 -0.003 0.000 0.842 45 L N 4.616 125.839 121.223 -0.001 0.000 2.421 45 L HA 0.398 4.738 4.340 0.000 0.000 0.263 45 L C -1.388 175.482 176.870 -0.001 0.000 1.122 45 L CA -1.939 52.901 54.840 0.001 0.000 0.804 45 L CB 0.069 42.130 42.059 0.003 0.000 1.150 45 L HN 0.364 nan 8.230 nan 0.000 0.457 46 P HA 0.081 nan 4.420 nan 0.000 0.270 46 P C -0.476 176.820 177.300 -0.005 0.000 1.223 46 P CA -0.336 62.761 63.100 -0.005 0.000 0.785 46 P CB 0.361 32.057 31.700 -0.007 0.000 0.923 47 T N 1.605 116.152 114.554 -0.013 0.000 2.919 47 T HA 0.219 4.569 4.350 0.000 0.000 0.302 47 T C 0.598 175.285 174.700 -0.021 0.000 1.031 47 T CA -0.220 61.872 62.100 -0.014 0.000 1.127 47 T CB 0.001 68.858 68.868 -0.019 0.000 0.952 47 T HN 0.183 nan 8.240 nan 0.000 0.540 48 L N 3.913 125.135 121.223 -0.002 0.000 2.397 48 L HA 0.209 4.549 4.340 0.000 0.000 0.271 48 L C 1.671 178.460 176.870 -0.136 0.000 1.148 48 L CA -0.809 54.025 54.840 -0.010 0.000 0.825 48 L CB 0.529 42.673 42.059 0.143 0.000 1.117 48 L HN 0.565 nan 8.230 nan 0.000 0.456 49 K N 1.650 121.803 120.400 -0.412 0.000 2.209 49 K HA -0.079 4.241 4.320 0.000 0.000 0.204 49 K C -0.026 176.327 176.600 -0.412 0.000 1.048 49 K CA 1.114 57.104 56.287 -0.495 0.000 0.940 49 K CB -0.438 31.660 32.500 -0.670 0.000 0.729 49 K HN 0.335 nan 8.250 nan 0.000 0.451 50 Y N 1.809 122.129 120.300 0.033 0.000 2.319 50 Y HA 0.204 4.754 4.550 0.000 0.000 0.328 50 Y C 0.953 176.891 175.900 0.063 0.000 1.133 50 Y CA -0.715 57.410 58.100 0.043 0.000 1.265 50 Y CB 0.405 38.894 38.460 0.048 0.000 1.218 50 Y HN -0.188 nan 8.280 nan 0.000 0.508 51 K N 2.185 122.695 120.400 0.185 0.000 2.258 51 K HA 0.149 4.469 4.320 0.000 0.000 0.264 51 K C -1.479 175.239 176.600 0.195 0.000 1.007 51 K CA -0.463 55.916 56.287 0.154 0.000 0.941 51 K CB 0.468 33.024 32.500 0.094 0.000 0.966 51 K HN 0.764 nan 8.250 nan 0.000 0.480 52 Y N 2.861 123.194 120.300 0.055 0.000 2.352 52 Y HA 0.343 4.893 4.550 0.000 0.000 0.339 52 Y C -0.657 175.259 175.900 0.027 0.000 0.992 52 Y CA -0.267 57.859 58.100 0.042 0.000 1.100 52 Y CB 1.059 39.542 38.460 0.037 0.000 1.192 52 Y HN 0.482 nan 8.280 nan 0.000 0.458 53 K N 3.659 123.724 120.400 -0.558 0.000 2.283 53 K HA 0.559 4.879 4.320 0.000 0.000 0.257 53 K C -1.335 174.955 176.600 -0.517 0.000 1.066 53 K CA -1.100 54.958 56.287 -0.381 0.000 0.891 53 K CB 2.765 35.159 32.500 -0.176 0.000 1.438 53 K HN 0.707 nan 8.250 nan 0.000 0.464 54 Q N 0.000 119.653 119.800 -0.245 0.000 2.315 54 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 54 Q CA 0.000 55.701 55.803 -0.169 0.000 1.022 54 Q CB 0.000 28.677 28.738 -0.103 0.000 1.108 54 Q HN 0.000 nan 8.270 nan 0.000 0.481