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 2hgq_1_8 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKRI cDKcKVIRRH GRVYVIcENP KHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 K N 1.607 121.949 120.400 -0.096 0.000 2.499 2 K HA 0.919 5.239 4.320 0.000 0.000 0.277 2 K C -1.799 174.750 176.600 -0.086 0.000 1.025 2 K CA -1.110 55.102 56.287 -0.125 0.000 0.900 2 K CB 2.910 35.337 32.500 -0.121 0.000 1.494 2 K HN 0.468 nan 8.250 nan 0.000 0.442 3 V N 1.352 121.215 119.914 -0.085 0.000 2.859 3 V HA 0.096 4.216 4.120 0.000 0.000 0.276 3 V C -0.979 175.089 176.094 -0.043 0.000 1.496 3 V CA -0.667 61.601 62.300 -0.053 0.000 0.929 3 V CB 1.788 33.584 31.823 -0.046 0.000 1.147 3 V HN 0.658 nan 8.190 nan 0.000 0.449 4 R N 3.047 123.533 120.500 -0.024 0.000 4.510 4 R HA 0.503 4.843 4.340 0.000 0.000 0.170 4 R C 0.431 176.727 176.300 -0.007 0.000 1.906 4 R CA 0.905 57.000 56.100 -0.009 0.000 1.492 4 R CB -0.126 30.174 30.300 0.000 0.000 1.383 4 R HN 0.964 nan 8.270 nan 0.000 0.823 5 A N -1.266 121.547 122.820 -0.013 0.000 2.716 5 A HA 0.253 4.573 4.320 0.000 0.000 0.266 5 A C 0.394 177.970 177.584 -0.013 0.000 1.015 5 A CA -0.300 51.733 52.037 -0.007 0.000 0.536 5 A CB -0.503 18.494 19.000 -0.005 0.000 1.635 5 A HN 0.309 nan 8.150 nan 0.000 0.783 6 S N -2.281 113.415 115.700 -0.008 0.000 4.139 6 S HA -0.187 4.283 4.470 0.000 0.000 0.603 6 S C 0.816 175.413 174.600 -0.004 0.000 1.897 6 S CA 1.882 60.078 58.200 -0.007 0.000 4.241 6 S CB -2.018 61.174 63.200 -0.013 0.000 0.221 6 S HN 2.581 nan 8.310 nan 0.000 0.488 7 V N 1.626 121.536 119.914 -0.007 0.000 4.364 7 V HA -0.188 3.932 4.120 0.000 0.000 0.463 7 V C 0.037 176.136 176.094 0.008 0.000 0.683 7 V CA 1.981 64.281 62.300 -0.001 0.000 1.829 7 V CB -0.880 30.939 31.823 -0.007 0.000 2.191 7 V HN 0.651 nan 8.190 nan 0.000 0.495 8 K N 4.636 125.043 120.400 0.013 0.000 3.309 8 K HA 0.566 4.886 4.320 0.000 0.000 0.187 8 K C 0.282 176.894 176.600 0.021 0.000 1.085 8 K CA -0.550 55.746 56.287 0.014 0.000 0.867 8 K CB 0.918 33.425 32.500 0.012 0.000 0.846 8 K HN 0.711 nan 8.250 nan 0.000 0.522 9 R N -0.636 119.879 120.500 0.025 0.000 3.465 9 R HA -0.314 4.026 4.340 0.000 0.000 0.615 9 R C 0.392 176.725 176.300 0.055 0.000 0.241 9 R CA 1.739 57.858 56.100 0.031 0.000 1.893 9 R CB -0.665 29.641 30.300 0.009 0.000 0.874 9 R HN 0.318 nan 8.270 nan 0.000 0.619 10 I N -4.685 115.918 120.570 0.056 0.000 3.527 10 I HA -0.064 4.106 4.170 0.000 0.000 0.264 10 I C 1.013 177.168 176.117 0.063 0.000 1.042 10 I CA 0.491 61.855 61.300 0.107 0.000 1.433 10 I CB -1.115 37.036 38.000 0.252 0.000 2.059 10 I HN 0.829 nan 8.210 nan 0.000 0.354 11 c N 3.102 121.639 118.600 -0.106 0.000 2.671 11 c HA 0.082 4.652 4.570 0.000 0.000 0.418 11 c C 1.377 175.384 174.090 -0.139 0.000 1.435 11 c CA 0.324 56.490 56.329 -0.272 0.000 1.339 11 c CB -2.589 39.207 42.510 -1.190 0.000 1.515 11 c HN 0.727 nan 8.230 nan 0.000 0.611 12 D N 0.455 120.826 120.400 -0.047 0.000 2.531 12 D HA -0.223 4.417 4.640 0.000 0.000 0.176 12 D C 0.727 177.000 176.300 -0.045 0.000 1.217 12 D CA 2.146 56.128 54.000 -0.031 0.000 1.125 12 D CB -0.790 40.000 40.800 -0.018 0.000 1.148 12 D HN 0.877 nan 8.370 nan 0.000 0.430 13 K N -0.698 119.655 120.400 -0.079 0.000 2.817 13 K HA 0.225 4.545 4.320 0.000 0.000 0.183 13 K C -0.549 175.997 176.600 -0.089 0.000 1.145 13 K CA -0.345 55.903 56.287 -0.066 0.000 1.114 13 K CB 0.806 33.273 32.500 -0.054 0.000 0.767 13 K HN 0.031 nan 8.250 nan 0.000 0.453 14 c N 2.843 121.370 118.600 -0.121 0.000 2.633 14 c HA 0.066 4.636 4.570 0.000 0.000 0.415 14 c C 0.676 174.733 174.090 -0.055 0.000 1.393 14 c CA 0.108 56.357 56.329 -0.133 0.000 1.700 14 c CB -0.719 41.694 42.510 -0.161 0.000 2.541 14 c HN 0.318 nan 8.230 nan 0.000 0.603 15 K N 2.488 122.864 120.400 -0.040 0.000 2.297 15 K HA 0.237 4.557 4.320 0.000 0.000 0.286 15 K C -0.117 176.493 176.600 0.015 0.000 1.053 15 K CA -0.161 56.121 56.287 -0.008 0.000 0.940 15 K CB 1.082 33.580 32.500 -0.002 0.000 1.019 15 K HN 0.554 nan 8.250 nan 0.000 0.475 16 V N 7.376 127.301 119.914 0.019 0.000 2.287 16 V HA 0.157 4.277 4.120 0.000 0.000 0.246 16 V C -0.264 175.857 176.094 0.046 0.000 1.165 16 V CA -0.278 62.042 62.300 0.034 0.000 1.088 16 V CB -0.468 31.371 31.823 0.026 0.000 1.242 16 V HN 0.531 nan 8.190 nan 0.000 0.497 17 I N 7.279 127.890 120.570 0.068 0.000 2.331 17 I HA 0.434 4.604 4.170 0.000 0.000 0.292 17 I C 0.484 176.657 176.117 0.094 0.000 0.998 17 I CA -0.485 60.861 61.300 0.077 0.000 1.267 17 I CB 1.321 39.372 38.000 0.086 0.000 1.386 17 I HN 0.491 nan 8.210 nan 0.000 0.476 18 R N 6.951 127.490 120.500 0.064 0.000 2.220 18 R HA 0.420 4.760 4.340 0.000 0.000 0.340 18 R C -0.541 175.793 176.300 0.056 0.000 1.076 18 R CA -0.523 55.611 56.100 0.056 0.000 0.920 18 R CB 0.321 30.641 30.300 0.034 0.000 1.062 18 R HN 0.622 nan 8.270 nan 0.000 0.469 19 R N 0.523 121.059 120.500 0.060 0.000 2.549 19 R HA 0.266 4.606 4.340 0.000 0.000 0.291 19 R C -1.188 175.228 176.300 0.195 0.000 1.164 19 R CA -1.133 55.041 56.100 0.124 0.000 0.973 19 R CB 0.383 30.682 30.300 -0.001 0.000 1.210 19 R HN 0.570 nan 8.270 nan 0.000 0.422 20 H N 2.095 121.100 119.070 -0.109 0.000 2.748 20 H HA -0.124 4.432 4.556 0.000 0.000 0.322 20 H C 1.416 176.700 175.328 -0.074 0.000 1.208 20 H CA 1.391 57.377 56.048 -0.102 0.000 1.151 20 H CB -1.652 28.021 29.762 -0.149 0.000 1.505 20 H HN 1.312 nan 8.280 nan 0.000 0.429 21 G N -0.359 108.464 108.800 0.039 0.000 2.216 21 G HA2 -0.437 3.523 3.960 0.000 0.000 0.269 21 G HA3 -0.437 3.523 3.960 0.000 0.000 0.269 21 G C 0.549 175.497 174.900 0.080 0.000 0.981 21 G CA 0.574 45.701 45.100 0.046 0.000 0.658 21 G HN 0.611 nan 8.290 nan 0.000 0.539 22 R N 0.408 120.948 120.500 0.066 0.000 2.248 22 R HA 0.327 4.667 4.340 0.000 0.000 0.337 22 R C 0.181 176.632 176.300 0.252 0.000 1.085 22 R CA -0.271 55.876 56.100 0.078 0.000 0.934 22 R CB 1.175 31.170 30.300 -0.508 0.000 1.034 22 R HN 0.164 nan 8.270 nan 0.000 0.465 23 V N 5.229 125.362 119.914 0.366 0.000 2.326 23 V HA 0.095 4.215 4.120 0.000 0.000 0.249 23 V C -0.566 175.757 176.094 0.381 0.000 1.114 23 V CA -0.242 62.212 62.300 0.257 0.000 1.028 23 V CB -0.890 31.016 31.823 0.140 0.000 1.170 23 V HN 0.452 nan 8.190 nan 0.000 0.494 24 Y N 2.558 122.872 120.300 0.023 0.000 2.326 24 Y HA 0.549 5.099 4.550 0.000 0.000 0.331 24 Y C 0.042 175.953 175.900 0.019 0.000 0.962 24 Y CA -1.141 56.969 58.100 0.018 0.000 1.167 24 Y CB 2.116 40.583 38.460 0.010 0.000 1.148 24 Y HN 0.347 nan 8.280 nan 0.000 0.463 25 V N 5.858 125.816 119.914 0.074 0.000 2.432 25 V HA 0.388 4.508 4.120 0.000 0.000 0.275 25 V C 0.152 176.283 176.094 0.061 0.000 1.043 25 V CA -0.612 61.722 62.300 0.058 0.000 0.925 25 V CB 1.159 33.001 31.823 0.033 0.000 0.985 25 V HN 0.588 nan 8.190 nan 0.000 0.466 26 I N 3.804 124.408 120.570 0.057 0.000 2.441 26 I HA 0.576 4.746 4.170 0.000 0.000 0.295 26 I C -0.197 175.928 176.117 0.013 0.000 0.994 26 I CA -0.039 61.291 61.300 0.049 0.000 1.144 26 I CB 1.811 39.842 38.000 0.052 0.000 1.314 26 I HN 0.684 nan 8.210 nan 0.000 0.445 27 c N 3.373 121.978 118.600 0.008 0.000 3.275 27 c HA 0.323 4.893 4.570 0.000 0.000 0.373 27 c C -0.630 173.450 174.090 -0.017 0.000 1.934 27 c CA -0.540 55.758 56.329 -0.051 0.000 1.228 27 c CB 2.276 44.675 42.510 -0.184 0.000 2.317 27 c HN 0.713 nan 8.230 nan 0.000 0.437 28 E N 2.255 122.429 120.200 -0.044 0.000 2.969 28 E HA 0.351 4.701 4.350 0.000 0.000 0.213 28 E C -0.927 175.695 176.600 0.037 0.000 1.107 28 E CA 0.067 56.466 56.400 -0.002 0.000 1.007 28 E CB 0.283 29.974 29.700 -0.016 0.000 1.326 28 E HN 0.426 nan 8.360 nan 0.000 0.432 29 N N 1.712 120.479 118.700 0.111 0.000 5.454 29 N HA -0.023 4.717 4.740 0.000 0.000 0.147 29 N C -2.422 173.221 175.510 0.222 0.000 1.088 29 N CA -0.658 52.511 53.050 0.199 0.000 1.058 29 N CB 1.154 39.856 38.487 0.358 0.000 1.552 29 N HN 0.030 nan 8.380 nan 0.000 1.053 30 P HA -0.226 nan 4.420 nan 0.000 0.218 30 P C 1.110 178.407 177.300 -0.005 0.000 1.152 30 P CA 1.087 64.213 63.100 0.043 0.000 0.857 30 P CB 0.417 32.126 31.700 0.015 0.000 0.787 31 K N -0.602 119.753 120.400 -0.075 0.000 2.293 31 K HA -0.185 4.135 4.320 0.000 0.000 0.204 31 K C 1.590 177.947 176.600 -0.404 0.000 1.045 31 K CA 1.450 57.574 56.287 -0.273 0.000 0.933 31 K CB -0.845 31.401 32.500 -0.424 0.000 0.736 31 K HN 0.512 nan 8.250 nan 0.000 0.463 32 H N -0.182 118.878 119.070 -0.016 0.000 2.586 32 H HA 0.138 4.694 4.556 0.000 0.000 0.273 32 H C -0.074 175.236 175.328 -0.031 0.000 0.997 32 H CA -0.325 55.711 56.048 -0.021 0.000 1.177 32 H CB 0.266 30.020 29.762 -0.013 0.000 1.471 32 H HN -0.178 nan 8.280 nan 0.000 0.538 33 K N 2.445 122.869 120.400 0.041 0.000 2.178 33 K HA -0.118 4.202 4.320 0.000 0.000 0.256 33 K C -0.310 176.259 176.600 -0.052 0.000 1.258 33 K CA 0.606 56.893 56.287 0.001 0.000 1.273 33 K CB -0.455 32.034 32.500 -0.018 0.000 0.834 33 K HN 0.620 nan 8.250 nan 0.000 0.447 34 Q N 3.176 122.941 119.800 -0.058 0.000 2.655 34 Q HA 0.134 4.474 4.340 0.000 0.000 0.228 34 Q C -0.450 175.363 176.000 -0.312 0.000 1.186 34 Q CA -0.231 55.499 55.803 -0.121 0.000 1.004 34 Q CB 0.560 29.269 28.738 -0.049 0.000 1.242 34 Q HN 0.173 nan 8.270 nan 0.000 0.558 35 R N 2.384 122.609 120.500 -0.458 0.000 2.204 35 R HA 0.077 4.417 4.340 0.000 0.000 0.341 35 R C 0.291 176.259 176.300 -0.553 0.000 1.035 35 R CA -0.082 55.430 56.100 -0.980 0.000 0.887 35 R CB 0.484 30.287 30.300 -0.829 0.000 1.114 35 R HN 0.457 nan 8.270 nan 0.000 0.473 36 Q N 1.536 121.085 119.800 -0.419 0.000 2.217 36 Q HA 0.270 4.610 4.340 0.000 0.000 0.340 36 Q C -0.459 175.568 176.000 0.043 0.000 0.893 36 Q CA -0.523 55.210 55.803 -0.115 0.000 1.142 36 Q CB 1.454 30.155 28.738 -0.061 0.000 1.288 36 Q HN 0.617 nan 8.270 nan 0.000 0.426 37 G N 0.000 108.906 108.800 0.177 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.265 45.100 0.275 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925