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 1jjd_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLVKCACEPC LCNVDPSKAI DRNGLYYCSE ACADGHTGGS KGCGHTGCNC DATA SEQUENCE HG 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 5 T HA 0.000 4.324 4.350 -0.044 0.000 0.228 5 T C 0.000 174.657 174.700 -0.071 0.000 1.109 5 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 5 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 6 L N 3.124 124.305 121.223 -0.070 0.000 2.379 6 L HA 0.529 4.976 4.340 -0.104 -0.169 0.269 6 L C -0.093 176.710 176.870 -0.112 0.000 1.084 6 L CA -1.163 53.623 54.840 -0.089 0.000 0.802 6 L CB 1.244 43.262 42.059 -0.068 0.000 1.175 6 L HN 0.090 8.286 8.230 -0.057 0.000 0.448 7 V N 0.972 120.786 119.914 -0.167 0.000 2.881 7 V HA 0.448 4.488 4.120 -0.132 0.000 0.316 7 V C -1.534 174.490 176.094 -0.117 0.000 1.070 7 V CA -1.947 60.235 62.300 -0.197 0.000 0.976 7 V CB 3.642 35.213 31.823 -0.419 0.000 1.038 7 V HN 0.580 8.662 8.190 -0.179 0.000 0.446 8 K N 2.424 122.800 120.400 -0.040 0.000 2.159 8 K HA -0.015 4.313 4.320 0.013 0.000 0.242 8 K C -0.428 176.227 176.600 0.092 0.000 1.043 8 K CA 1.442 57.745 56.287 0.027 0.000 0.856 8 K CB 0.414 32.939 32.500 0.043 0.000 1.072 8 K HN -0.025 8.202 8.250 -0.037 0.000 0.514 9 C N -1.735 117.628 119.300 0.104 0.000 2.345 9 C HA 0.144 4.711 4.460 0.179 0.000 0.370 9 C C 0.129 175.174 174.990 0.090 0.000 1.209 9 C CA -2.298 56.801 59.018 0.135 0.000 2.133 9 C CB 2.341 30.168 27.740 0.145 0.000 2.293 9 C HN 0.140 8.417 8.230 0.079 0.000 0.544 10 A N 0.667 123.487 122.820 -0.000 0.000 2.252 10 A HA 0.057 4.324 4.320 -0.088 0.000 0.207 10 A C -0.569 177.050 177.584 0.058 0.000 1.194 10 A CA 0.829 52.818 52.037 -0.080 0.000 0.809 10 A CB -0.210 18.547 19.000 -0.404 0.000 0.814 10 A HN 0.088 8.209 8.150 -0.049 0.000 0.482 11 C N -0.446 118.927 119.300 0.122 0.000 2.307 11 C HA 0.042 4.581 4.460 0.132 0.000 0.340 11 C C 1.294 176.320 174.990 0.061 0.000 1.275 11 C CA 0.555 59.648 59.018 0.126 0.000 1.811 11 C CB 0.495 28.346 27.740 0.185 0.000 2.372 11 C HN -0.453 7.779 8.230 0.130 0.075 0.531 12 E N 7.767 127.985 120.200 0.030 0.000 2.023 12 E HA -0.252 4.106 4.350 0.014 0.000 0.196 12 E C -1.084 175.507 176.600 -0.016 0.000 1.003 12 E CA 3.804 60.207 56.400 0.005 0.000 0.809 12 E CB -1.186 28.511 29.700 -0.005 0.000 0.755 12 E HN 0.556 8.937 8.360 0.036 0.000 0.449 13 P HA -0.011 4.367 4.420 -0.070 0.000 0.242 13 P C -1.156 176.114 177.300 -0.051 0.000 1.197 13 P CA -0.418 62.626 63.100 -0.093 0.000 0.765 13 P CB -0.185 31.379 31.700 -0.228 0.000 0.936 14 C N 0.411 119.713 119.300 0.003 0.000 2.566 14 C HA -0.114 4.370 4.460 0.040 0.000 0.393 14 C C 1.089 176.105 174.990 0.044 0.000 1.309 14 C CA 0.218 59.266 59.018 0.049 0.000 1.801 14 C CB -0.484 27.325 27.740 0.115 0.000 2.493 14 C HN -0.495 7.547 8.230 0.018 0.199 0.575 15 L N 7.639 128.888 121.223 0.043 0.000 2.611 15 L HA 0.187 4.539 4.340 0.020 0.000 0.229 15 L C -0.199 176.692 176.870 0.034 0.000 1.137 15 L CA -0.408 54.450 54.840 0.030 0.000 0.901 15 L CB -1.052 41.021 42.059 0.023 0.000 1.098 15 L HN -0.006 8.256 8.230 0.053 0.000 0.456 16 C N 1.236 120.570 119.300 0.057 0.000 2.539 16 C HA 0.042 4.502 4.460 0.001 0.000 0.392 16 C C -0.647 174.349 174.990 0.010 0.000 1.269 16 C CA 0.223 59.259 59.018 0.030 0.000 2.250 16 C CB 0.279 28.059 27.740 0.067 0.000 2.584 16 C HN -0.610 7.595 8.230 0.083 0.076 0.589 17 N N 2.510 121.195 118.700 -0.025 0.000 2.511 17 N HA 0.318 5.155 4.740 -0.023 -0.110 0.249 17 N C -1.103 174.379 175.510 -0.046 0.000 0.971 17 N CA -0.709 52.322 53.050 -0.032 0.000 0.938 17 N CB 1.135 39.600 38.487 -0.037 0.000 1.131 17 N HN 0.066 8.417 8.380 -0.048 0.000 0.505 18 V N 0.484 120.374 119.914 -0.039 0.000 3.177 18 V HA 0.607 4.699 4.120 -0.047 0.000 0.319 18 V C -1.674 174.365 176.094 -0.091 0.000 1.125 18 V CA -2.756 59.519 62.300 -0.041 0.000 1.029 18 V CB 3.326 35.158 31.823 0.016 0.000 1.119 18 V HN 0.180 8.353 8.190 -0.029 0.000 0.452 19 D N -2.303 118.049 120.400 -0.079 0.000 2.269 19 D HA 0.532 5.065 4.640 -0.178 0.000 0.244 19 D C -0.818 175.414 176.300 -0.113 0.000 0.992 19 D CA -2.964 50.965 54.000 -0.119 0.000 0.894 19 D CB 2.825 43.582 40.800 -0.072 0.000 1.248 19 D HN 0.111 8.457 8.370 -0.040 0.000 0.468 20 P HA 0.224 4.712 4.420 0.112 0.000 0.255 20 P C -0.696 176.623 177.300 0.032 0.000 1.248 20 P CA 0.625 63.712 63.100 -0.022 0.000 0.807 20 P CB 0.475 32.109 31.700 -0.110 0.000 1.150 21 S N -2.595 113.103 115.700 -0.003 0.000 2.478 21 S HA -0.072 4.410 4.470 0.021 0.000 0.222 21 S C 1.108 175.720 174.600 0.020 0.000 1.008 21 S CA 2.161 60.367 58.200 0.010 0.000 0.928 21 S CB 0.072 63.269 63.200 -0.006 0.000 0.781 21 S HN -0.001 8.239 8.310 -0.033 0.050 0.518 22 K N -0.135 120.276 120.400 0.019 0.000 2.399 22 K HA 0.098 4.433 4.320 0.025 0.000 0.196 22 K C 0.021 176.650 176.600 0.048 0.000 1.117 22 K CA -0.824 55.479 56.287 0.026 0.000 0.965 22 K CB 0.751 33.258 32.500 0.012 0.000 0.983 22 K HN -0.537 7.717 8.250 0.007 0.000 0.531 23 A N -1.224 121.636 122.820 0.067 0.000 2.292 23 A HA -0.025 4.352 4.320 0.095 0.000 0.265 23 A C 0.183 177.838 177.584 0.120 0.000 1.133 23 A CA -0.452 51.648 52.037 0.105 0.000 0.807 23 A CB 1.290 20.374 19.000 0.141 0.000 1.102 23 A HN -0.622 7.563 8.150 0.058 0.000 0.502 24 I N -0.252 120.408 120.570 0.150 0.000 2.227 24 I HA -0.036 4.198 4.170 0.107 0.000 0.297 24 I C -1.227 175.002 176.117 0.187 0.000 1.173 24 I CA -0.194 61.194 61.300 0.147 0.000 1.356 24 I CB -1.783 36.299 38.000 0.137 0.000 1.485 24 I HN -0.137 8.179 8.210 0.176 0.000 0.604 25 D N 5.198 125.678 120.400 0.134 0.000 2.277 25 D HA 0.314 5.173 4.640 0.048 -0.190 0.249 25 D C -0.102 176.241 176.300 0.071 0.000 1.134 25 D CA -0.550 53.505 54.000 0.092 0.000 0.863 25 D CB 0.955 41.829 40.800 0.124 0.000 1.143 25 D HN -0.343 8.078 8.370 0.116 0.019 0.458 26 R N 4.856 125.392 120.500 0.060 0.000 2.048 26 R HA -0.015 4.364 4.340 0.065 0.000 0.221 26 R C 0.649 176.957 176.300 0.013 0.000 1.174 26 R CA 1.280 57.418 56.100 0.062 0.000 0.971 26 R CB 0.996 31.363 30.300 0.112 0.000 0.863 26 R HN 0.094 8.378 8.270 0.023 0.000 0.439 27 N N -0.729 117.952 118.700 -0.032 0.000 2.651 27 N HA 0.035 4.765 4.740 -0.018 0.000 0.277 27 N C 0.053 175.512 175.510 -0.083 0.000 1.787 27 N CA 0.399 53.427 53.050 -0.038 0.000 0.818 27 N CB 0.026 38.501 38.487 -0.020 0.000 1.316 27 N HN -0.317 8.024 8.380 -0.065 0.000 0.503 28 G N -1.011 107.728 108.800 -0.102 0.000 2.199 28 G HA2 -0.352 3.580 3.960 -0.047 0.000 0.254 28 G HA3 -0.352 3.541 3.960 -0.112 0.000 0.254 28 G C -1.734 172.882 174.900 -0.474 0.000 0.982 28 G CA 0.134 45.143 45.100 -0.151 0.000 0.632 28 G HN 0.261 8.512 8.290 -0.066 0.000 0.529 29 L N 0.361 121.250 121.223 -0.557 0.000 2.305 29 L HA 0.334 3.971 4.340 -1.172 0.000 0.284 29 L C -2.352 173.933 176.870 -0.976 0.000 1.013 29 L CA -1.131 53.174 54.840 -0.892 0.000 0.819 29 L CB 1.630 43.351 42.059 -0.564 0.000 1.227 29 L HN -0.681 7.367 8.230 -0.342 -0.023 0.417 30 Y N 3.272 123.378 120.300 -0.323 0.000 2.327 30 Y HA 0.027 4.498 4.550 -0.132 0.000 0.336 30 Y C -1.780 173.923 175.900 -0.330 0.000 1.035 30 Y CA -1.453 56.512 58.100 -0.224 0.000 1.165 30 Y CB -0.241 38.157 38.460 -0.102 0.000 1.181 30 Y HN 0.171 7.367 8.280 -1.807 0.000 0.494 31 Y N 0.513 120.869 120.300 0.093 0.000 2.352 31 Y HA 0.333 4.931 4.550 0.082 0.000 0.339 31 Y C 1.288 177.247 175.900 0.098 0.000 0.992 31 Y CA -0.739 57.406 58.100 0.074 0.000 1.100 31 Y CB 1.776 40.249 38.460 0.021 0.000 1.192 31 Y HN -0.208 8.190 8.280 0.197 0.000 0.458 32 C N 4.454 123.923 119.300 0.281 0.000 2.581 32 C HA -0.111 4.461 4.460 0.187 0.000 0.287 32 C C 0.556 175.680 174.990 0.223 0.000 1.241 32 C CA 0.698 59.859 59.018 0.237 0.000 1.747 32 C CB -0.393 27.510 27.740 0.272 0.000 2.090 32 C HN 0.268 8.678 8.230 0.299 0.000 0.460 33 S N -1.660 114.153 115.700 0.189 0.000 2.745 33 S HA 0.188 4.720 4.470 0.103 0.000 0.292 33 S C 0.731 175.335 174.600 0.007 0.000 1.133 33 S CA -1.887 56.366 58.200 0.088 0.000 0.998 33 S CB 1.888 65.098 63.200 0.016 0.000 1.087 33 S HN -0.586 7.837 8.310 0.188 0.000 0.551 34 E N 1.130 121.307 120.200 -0.040 0.000 2.118 34 E HA -0.371 3.903 4.350 -0.127 0.000 0.195 34 E C 1.390 177.868 176.600 -0.203 0.000 0.992 34 E CA 3.412 59.744 56.400 -0.112 0.000 0.804 34 E CB -0.158 29.488 29.700 -0.090 0.000 0.741 34 E HN 0.683 9.031 8.360 -0.019 0.000 0.458 35 A N -0.878 121.824 122.820 -0.197 0.000 1.940 35 A HA -0.234 3.896 4.320 -0.318 0.000 0.219 35 A C 1.714 178.895 177.584 -0.671 0.000 1.176 35 A CA 3.283 55.101 52.037 -0.365 0.000 0.631 35 A CB -0.772 18.080 19.000 -0.246 0.000 0.814 35 A HN -0.402 7.668 8.150 -0.125 0.005 0.446 36 C N -4.371 114.697 119.300 -0.387 0.000 2.448 36 C HA 0.036 4.279 4.460 -0.362 0.000 0.280 36 C C 2.272 176.972 174.990 -0.484 0.000 1.398 36 C CA 1.370 60.255 59.018 -0.222 0.000 1.774 36 C CB -1.958 25.922 27.740 0.232 0.000 1.888 36 C HN -0.254 7.874 8.230 -0.171 0.000 0.519 37 A N -0.094 122.261 122.820 -0.776 0.000 1.970 37 A HA -0.220 2.172 4.320 -3.214 0.000 0.216 37 A C 0.944 178.098 177.584 -0.717 0.000 1.170 37 A CA 2.415 53.612 52.037 -1.400 0.000 0.645 37 A CB -0.368 18.152 19.000 -0.800 0.000 0.816 37 A HN -0.583 7.167 8.150 -0.455 0.128 0.447 38 D N -4.203 115.934 120.400 -0.437 0.000 2.224 38 D HA -0.139 4.364 4.640 -0.229 0.000 0.205 38 D C 0.996 177.158 176.300 -0.230 0.000 0.965 38 D CA 1.816 55.651 54.000 -0.275 0.000 0.852 38 D CB 0.876 41.553 40.800 -0.206 0.000 0.947 38 D HN 0.085 8.102 8.370 -0.418 0.102 0.494 39 G N -2.197 106.428 108.800 -0.292 0.000 2.203 39 G HA2 -0.345 3.608 3.960 -0.012 0.000 0.231 39 G HA3 -0.345 3.602 3.960 -0.023 0.000 0.231 39 G C 0.139 175.033 174.900 -0.009 0.000 1.058 39 G CA -0.074 44.967 45.100 -0.098 0.000 0.781 39 G HN -0.098 7.717 8.290 -0.444 0.209 0.496 40 H N -2.778 116.280 119.070 -0.021 0.000 2.626 40 H HA -0.448 4.098 4.556 -0.016 0.000 0.317 40 H C -0.698 174.623 175.328 -0.011 0.000 1.140 40 H CA 0.852 56.897 56.048 -0.006 0.000 1.134 40 H CB -2.910 26.871 29.762 0.032 0.000 1.486 40 H HN 0.565 8.309 8.280 -0.718 0.106 0.417 41 T N -3.898 110.667 114.554 0.019 0.000 2.932 41 T HA -0.091 4.273 4.350 0.024 0.000 0.312 41 T C 1.336 176.046 174.700 0.017 0.000 1.071 41 T CA 0.430 62.537 62.100 0.011 0.000 1.128 41 T CB 0.887 69.744 68.868 -0.019 0.000 0.984 41 T HN -0.625 7.588 8.240 -0.044 0.000 0.549 42 G N 5.818 114.625 108.800 0.011 0.000 4.011 42 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.348 42 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.348 42 G C 0.351 175.253 174.900 0.003 0.000 1.310 42 G CA 0.750 45.851 45.100 0.003 0.000 1.056 42 G HN 0.497 8.793 8.290 0.010 0.000 0.728 43 G N -0.344 108.460 108.800 0.008 0.000 2.570 43 G HA2 0.182 4.137 3.960 -0.009 0.000 0.276 43 G HA3 0.182 4.145 3.960 0.005 0.000 0.276 43 G C -0.804 174.100 174.900 0.006 0.000 1.346 43 G CA -0.974 44.128 45.100 0.003 0.000 1.034 43 G HN -0.277 8.003 8.290 0.009 0.015 0.512 44 S N -0.307 115.389 115.700 -0.007 0.000 2.315 44 S HA -0.121 4.304 4.470 -0.074 0.000 0.196 44 S C 0.121 174.707 174.600 -0.024 0.000 1.045 44 S CA 1.564 59.742 58.200 -0.037 0.000 1.055 44 S CB 0.406 63.580 63.200 -0.042 0.000 0.963 44 S HN -0.034 8.272 8.310 -0.007 0.000 0.439 45 K N 0.024 120.424 120.400 0.001 0.000 2.090 45 K HA 0.196 4.501 4.320 -0.024 0.000 0.249 45 K C 1.457 178.064 176.600 0.010 0.000 0.995 45 K CA -1.062 55.220 56.287 -0.008 0.000 0.914 45 K CB 0.274 32.775 32.500 0.003 0.000 1.057 45 K HN -0.398 7.857 8.250 0.009 0.000 0.462 46 G N -0.736 108.001 108.800 -0.104 0.000 2.977 46 G HA2 -0.365 3.637 3.960 -0.007 0.000 0.308 46 G HA3 -0.365 3.655 3.960 0.004 -0.057 0.308 46 G C -0.072 174.918 174.900 0.150 0.000 1.491 46 G CA 0.727 45.835 45.100 0.015 0.000 0.971 46 G HN -0.106 8.161 8.290 -0.138 -0.060 0.557 47 C N -2.397 116.905 119.300 0.003 0.000 2.742 47 C HA 0.335 4.783 4.460 -0.020 0.000 0.283 47 C C 0.894 175.608 174.990 -0.461 0.000 1.451 47 C CA -2.774 56.158 59.018 -0.144 0.000 1.785 47 C CB -1.960 25.769 27.740 -0.019 0.000 2.664 47 C HN 0.375 8.571 8.230 -0.057 0.000 0.544 48 G N 1.200 109.838 108.800 -0.269 0.000 2.245 48 G HA2 -0.421 3.478 3.960 -0.100 0.000 0.264 48 G HA3 -0.421 3.432 3.960 -0.177 0.000 0.264 48 G C -0.613 174.165 174.900 -0.203 0.000 0.985 48 G CA 0.644 45.618 45.100 -0.210 0.000 0.625 48 G HN 0.460 8.666 8.290 -0.141 0.000 0.536 49 H N -1.360 117.736 119.070 0.043 0.000 2.810 49 H HA 0.268 4.841 4.556 0.027 0.000 0.316 49 H C -0.954 174.393 175.328 0.031 0.000 1.426 49 H CA -2.142 53.925 56.048 0.033 0.000 1.413 49 H CB 1.072 30.854 29.762 0.032 0.000 1.874 49 H HN -0.578 7.028 8.280 -0.993 0.079 0.737 50 T N -0.846 113.815 114.554 0.177 0.000 2.851 50 T HA -0.060 4.329 4.350 0.066 0.000 0.298 50 T C 1.098 175.848 174.700 0.083 0.000 0.977 50 T CA 0.469 62.625 62.100 0.093 0.000 1.126 50 T CB 0.478 69.386 68.868 0.067 0.000 0.916 50 T HN 0.028 8.387 8.240 0.198 0.000 0.529 51 G N 5.334 114.165 108.800 0.051 0.000 2.212 51 G HA2 -0.310 3.668 3.960 0.030 0.000 0.267 51 G HA3 -0.310 3.672 3.960 0.038 0.000 0.267 51 G C -0.628 174.299 174.900 0.045 0.000 1.002 51 G CA 0.420 45.545 45.100 0.041 0.000 0.729 51 G HN 0.202 8.515 8.290 0.039 0.000 0.517 52 C N 0.835 120.171 119.300 0.060 0.000 2.256 52 C HA 0.053 4.540 4.460 0.045 0.000 0.333 52 C C 0.086 175.088 174.990 0.020 0.000 1.183 52 C CA -0.824 58.227 59.018 0.054 0.000 1.692 52 C CB -1.167 26.636 27.740 0.105 0.000 2.274 52 C HN -0.235 7.997 8.230 0.067 0.038 0.509 53 N N 8.561 127.264 118.700 0.006 0.000 2.802 53 N HA 0.064 4.815 4.740 0.018 0.000 0.288 53 N C -1.347 174.141 175.510 -0.037 0.000 1.268 53 N CA -1.149 51.909 53.050 0.014 0.000 1.035 53 N CB -1.112 37.404 38.487 0.049 0.000 1.353 53 N HN 0.408 8.791 8.380 0.004 0.000 0.522 54 C N -1.619 117.612 119.300 -0.116 0.000 2.514 54 C HA 0.210 4.470 4.460 -0.333 0.000 0.392 54 C C -0.299 174.447 174.990 -0.407 0.000 1.294 54 C CA -2.144 56.725 59.018 -0.249 0.000 1.957 54 C CB 1.022 28.695 27.740 -0.110 0.000 2.541 54 C HN -0.697 7.419 8.230 -0.074 0.070 0.569 55 H N 3.227 122.114 119.070 -0.304 0.000 2.523 55 H HA 0.239 4.534 4.556 -0.435 0.000 0.317 55 H C 0.511 175.806 175.328 -0.055 0.000 1.511 55 H CA -1.360 54.524 56.048 -0.274 0.000 1.499 55 H CB 2.082 31.787 29.762 -0.094 0.000 1.742 55 H HN -0.020 7.880 8.280 -0.634 0.000 0.750 56 G N 0.000 108.960 108.800 0.267 0.000 5.446 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 4.221 3.960 0.299 -0.081 0.244 56 G CA 0.000 45.268 45.100 0.280 0.000 0.502 56 G HN 0.000 8.430 8.290 0.233 0.000 0.925