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 3htu_1_D DATA FIRST_RESID 10 DATA SEQUENCE GSRVTEQDKA ILQLKQQRDK LRQYQKRIAQ QLERER 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.899 174.900 -0.001 0.000 0.946 10 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 11 S N -0.585 115.114 115.700 -0.001 0.000 2.558 11 S HA 0.114 4.584 4.470 -0.000 0.000 0.291 11 S C 1.188 175.787 174.600 -0.001 0.000 1.306 11 S CA 0.244 58.443 58.200 -0.001 0.000 1.056 11 S CB 0.375 63.574 63.200 -0.001 0.000 0.836 11 S HN 0.552 nan 8.310 nan 0.000 0.504 12 R N 2.540 123.039 120.500 -0.001 0.000 2.507 12 R HA 0.254 4.594 4.340 -0.000 0.000 0.298 12 R C -0.863 175.437 176.300 -0.001 0.000 0.999 12 R CA -0.136 55.964 56.100 -0.001 0.000 1.082 12 R CB 0.584 30.884 30.300 -0.001 0.000 1.246 12 R HN 0.380 nan 8.270 nan 0.000 0.553 13 V N 1.672 121.586 119.914 -0.001 0.000 2.398 13 V HA 0.170 4.290 4.120 -0.000 0.000 0.286 13 V C 0.672 176.765 176.094 -0.001 0.000 1.026 13 V CA -0.637 61.662 62.300 -0.001 0.000 0.868 13 V CB 1.687 33.509 31.823 -0.002 0.000 0.982 13 V HN 0.274 nan 8.190 nan 0.000 0.443 14 T N 0.517 115.070 114.554 -0.001 0.000 2.881 14 T HA 0.299 4.649 4.350 -0.000 0.000 0.278 14 T C 1.054 175.754 174.700 -0.001 0.000 0.982 14 T CA -0.155 61.944 62.100 -0.001 0.000 0.989 14 T CB 1.431 70.299 68.868 -0.001 0.000 1.058 14 T HN 0.717 nan 8.240 nan 0.000 0.529 15 E N -0.016 120.183 120.200 -0.000 0.000 2.085 15 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 15 E C 2.137 178.737 176.600 -0.000 0.000 0.994 15 E CA 1.532 57.932 56.400 -0.000 0.000 0.801 15 E CB -0.125 29.575 29.700 0.000 0.000 0.743 15 E HN 0.810 nan 8.360 nan 0.000 0.453 16 Q N 0.218 120.018 119.800 -0.000 0.000 2.061 16 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 16 Q C 1.633 177.632 176.000 -0.000 0.000 0.984 16 Q CA 2.015 57.818 55.803 -0.000 0.000 0.846 16 Q CB -0.044 28.694 28.738 -0.000 0.000 0.902 16 Q HN 0.299 nan 8.270 nan 0.000 0.421 17 D N 0.465 120.865 120.400 -0.001 0.000 2.116 17 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 17 D C 1.785 178.084 176.300 -0.001 0.000 0.998 17 D CA 1.373 55.372 54.000 -0.001 0.000 0.836 17 D CB -0.090 40.709 40.800 -0.001 0.000 0.951 17 D HN 0.302 nan 8.370 nan 0.000 0.449 18 K N 0.372 120.771 120.400 -0.001 0.000 2.097 18 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 18 K C 2.137 178.737 176.600 -0.001 0.000 1.050 18 K CA 0.941 57.227 56.287 -0.001 0.000 0.938 18 K CB -0.043 32.457 32.500 -0.001 0.000 0.718 18 K HN 0.029 nan 8.250 nan 0.000 0.442 19 A N 1.547 124.367 122.820 -0.000 0.000 1.902 19 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 19 A C 2.105 179.689 177.584 0.000 0.000 1.181 19 A CA 1.280 53.317 52.037 0.000 0.000 0.623 19 A CB -0.560 18.441 19.000 0.001 0.000 0.818 19 A HN 0.164 nan 8.150 nan 0.000 0.443 20 I N -0.457 120.113 120.570 -0.000 0.000 2.163 20 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 20 I C 2.497 178.613 176.117 -0.002 0.000 1.085 20 I CA 1.108 62.408 61.300 -0.001 0.000 1.347 20 I CB -0.275 37.724 38.000 -0.001 0.000 1.044 20 I HN 0.351 nan 8.210 nan 0.000 0.408 21 L N 0.408 121.629 121.223 -0.003 0.000 2.012 21 L HA -0.298 4.041 4.340 -0.000 0.000 0.210 21 L C 2.682 179.550 176.870 -0.004 0.000 1.073 21 L CA 1.884 56.722 54.840 -0.004 0.000 0.748 21 L CB -0.383 41.673 42.059 -0.004 0.000 0.891 21 L HN 0.379 nan 8.230 nan 0.000 0.431 22 Q N -0.379 119.419 119.800 -0.002 0.000 2.096 22 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 22 Q C 2.229 178.228 176.000 -0.000 0.000 0.982 22 Q CA 1.578 57.380 55.803 -0.001 0.000 0.850 22 Q CB -0.215 28.523 28.738 0.001 0.000 0.901 22 Q HN 0.510 nan 8.270 nan 0.000 0.422 23 L N 0.646 121.869 121.223 0.001 0.000 2.017 23 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 23 L C 2.346 179.216 176.870 -0.001 0.000 1.073 23 L CA 1.294 56.135 54.840 0.002 0.000 0.745 23 L CB -0.396 41.664 42.059 0.002 0.000 0.894 23 L HN 0.144 nan 8.230 nan 0.000 0.432 24 K N -0.473 119.925 120.400 -0.004 0.000 2.103 24 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 24 K C 2.210 178.803 176.600 -0.012 0.000 1.048 24 K CA 1.093 57.376 56.287 -0.007 0.000 0.930 24 K CB -0.121 32.375 32.500 -0.007 0.000 0.716 24 K HN 0.345 nan 8.250 nan 0.000 0.444 25 Q N 0.531 120.324 119.800 -0.012 0.000 2.084 25 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 25 Q C 2.141 178.129 176.000 -0.020 0.000 0.978 25 Q CA 1.223 57.015 55.803 -0.019 0.000 0.844 25 Q CB -0.056 28.674 28.738 -0.015 0.000 0.898 25 Q HN 0.345 nan 8.270 nan 0.000 0.426 26 Q N 0.482 120.278 119.800 -0.007 0.000 2.050 26 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 26 Q C 2.082 178.082 176.000 0.000 0.000 0.980 26 Q CA 1.134 56.938 55.803 0.003 0.000 0.840 26 Q CB -0.493 28.253 28.738 0.013 0.000 0.898 26 Q HN 0.356 nan 8.270 nan 0.000 0.424 27 R N 0.759 121.258 120.500 -0.002 0.000 2.119 27 R HA -0.203 4.137 4.340 -0.000 0.000 0.246 27 R C 1.277 177.566 176.300 -0.018 0.000 1.146 27 R CA 1.972 58.071 56.100 -0.003 0.000 0.962 27 R CB -0.035 30.262 30.300 -0.004 0.000 0.863 27 R HN 0.171 nan 8.270 nan 0.000 0.442 28 D N 0.030 120.410 120.400 -0.033 0.000 2.117 28 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 28 D C 1.874 178.113 176.300 -0.102 0.000 0.982 28 D CA 1.307 55.274 54.000 -0.055 0.000 0.828 28 D CB -0.029 40.739 40.800 -0.052 0.000 0.967 28 D HN 0.337 nan 8.370 nan 0.000 0.464 29 K N 0.279 120.607 120.400 -0.121 0.000 2.026 29 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 29 K C 2.311 178.733 176.600 -0.297 0.000 1.048 29 K CA 0.612 56.742 56.287 -0.261 0.000 0.929 29 K CB -0.211 32.173 32.500 -0.194 0.000 0.713 29 K HN 0.137 nan 8.250 nan 0.000 0.439 30 L N 0.819 122.016 121.223 -0.044 0.000 2.042 30 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 30 L C 2.592 179.488 176.870 0.045 0.000 1.076 30 L CA 1.351 56.244 54.840 0.089 0.000 0.749 30 L CB -0.395 41.714 42.059 0.083 0.000 0.893 30 L HN 0.165 nan 8.230 nan 0.000 0.432 31 R N -0.439 120.052 120.500 -0.014 0.000 2.120 31 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 31 R C 2.346 178.630 176.300 -0.027 0.000 1.123 31 R CA 1.308 57.401 56.100 -0.012 0.000 0.975 31 R CB -0.177 30.110 30.300 -0.021 0.000 0.866 31 R HN 0.502 nan 8.270 nan 0.000 0.446 32 Q N -0.737 119.003 119.800 -0.101 0.000 2.049 32 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 32 Q C 1.731 177.705 176.000 -0.044 0.000 0.971 32 Q CA 1.499 57.228 55.803 -0.124 0.000 0.833 32 Q CB -0.164 28.428 28.738 -0.242 0.000 0.896 32 Q HN 0.475 nan 8.270 nan 0.000 0.434 33 Y N 1.047 121.347 120.300 -0.000 0.000 2.151 33 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 33 Y C 2.615 178.515 175.900 -0.000 0.000 1.166 33 Y CA 0.545 58.645 58.100 -0.000 0.000 1.163 33 Y CB 0.066 38.526 38.460 -0.000 0.000 0.974 33 Y HN 0.193 nan 8.280 nan 0.000 0.511 34 Q N 0.638 120.532 119.800 0.158 0.000 2.170 34 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 34 Q C 1.942 177.978 176.000 0.059 0.000 0.976 34 Q CA 1.311 57.167 55.803 0.087 0.000 0.858 34 Q CB -0.235 28.539 28.738 0.060 0.000 0.907 34 Q HN 0.575 nan 8.270 nan 0.000 0.433 35 K N 0.271 120.700 120.400 0.049 0.000 2.057 35 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 35 K C 2.230 178.854 176.600 0.040 0.000 1.049 35 K CA 0.775 57.081 56.287 0.032 0.000 0.931 35 K CB -0.074 32.436 32.500 0.016 0.000 0.714 35 K HN 0.091 nan 8.250 nan 0.000 0.440 36 R N 0.843 121.381 120.500 0.062 0.000 2.080 36 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 36 R C 2.389 178.717 176.300 0.047 0.000 1.137 36 R CA 1.515 57.653 56.100 0.063 0.000 0.943 36 R CB -0.548 29.813 30.300 0.102 0.000 0.846 36 R HN 0.208 nan 8.270 nan 0.000 0.431 37 I N 0.668 121.269 120.570 0.052 0.000 2.208 37 I HA -0.281 3.888 4.170 -0.000 0.000 0.245 37 I C 2.647 178.779 176.117 0.024 0.000 1.097 37 I CA 1.337 62.657 61.300 0.033 0.000 1.363 37 I CB -0.484 37.535 38.000 0.032 0.000 1.051 37 I HN 0.204 nan 8.210 nan 0.000 0.413 38 A N 0.141 122.977 122.820 0.027 0.000 1.933 38 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 38 A C 2.335 179.928 177.584 0.016 0.000 1.175 38 A CA 1.925 53.974 52.037 0.019 0.000 0.628 38 A CB -0.712 18.299 19.000 0.019 0.000 0.814 38 A HN 0.552 nan 8.150 nan 0.000 0.444 39 Q N -0.595 119.216 119.800 0.018 0.000 2.124 39 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 39 Q C 2.142 178.149 176.000 0.013 0.000 0.977 39 Q CA 1.800 57.612 55.803 0.015 0.000 0.850 39 Q CB -0.180 28.568 28.738 0.016 0.000 0.901 39 Q HN 0.794 nan 8.270 nan 0.000 0.429 40 Q N 0.050 119.858 119.800 0.014 0.000 2.079 40 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 40 Q C 2.214 178.219 176.000 0.008 0.000 0.974 40 Q CA 1.233 57.042 55.803 0.010 0.000 0.840 40 Q CB -0.003 28.741 28.738 0.010 0.000 0.898 40 Q HN 0.404 nan 8.270 nan 0.000 0.430 41 L N 0.678 121.906 121.223 0.008 0.000 2.083 41 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 41 L C 2.305 179.178 176.870 0.006 0.000 1.083 41 L CA 0.871 55.715 54.840 0.006 0.000 0.752 41 L CB -0.177 41.886 42.059 0.007 0.000 0.899 41 L HN 0.192 nan 8.230 nan 0.000 0.433 42 E N -0.144 120.060 120.200 0.007 0.000 2.152 42 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 42 E C 1.916 178.519 176.600 0.005 0.000 0.983 42 E CA 0.596 57.000 56.400 0.006 0.000 0.818 42 E CB -0.083 29.621 29.700 0.006 0.000 0.758 42 E HN 0.337 nan 8.360 nan 0.000 0.467 43 R N 0.939 121.442 120.500 0.005 0.000 2.340 43 R HA -0.052 4.288 4.340 -0.000 0.000 0.215 43 R C 0.363 176.665 176.300 0.003 0.000 1.017 43 R CA 0.477 56.579 56.100 0.004 0.000 1.111 43 R CB 0.135 30.438 30.300 0.005 0.000 1.049 43 R HN -0.084 nan 8.270 nan 0.000 0.490 44 E N -0.967 119.235 120.200 0.003 0.000 2.789 44 E HA 0.230 4.580 4.350 -0.000 0.000 0.217 44 E C -0.808 175.793 176.600 0.002 0.000 0.970 44 E CA -0.083 56.318 56.400 0.002 0.000 1.201 44 E CB 0.792 30.493 29.700 0.002 0.000 1.069 44 E HN 0.080 nan 8.360 nan 0.000 0.499 45 R N 0.000 120.502 120.500 0.003 0.000 2.786 45 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 45 R CA 0.000 56.101 56.100 0.002 0.000 0.921 45 R CB 0.000 30.302 30.300 0.003 0.000 0.687 45 R HN 0.000 nan 8.270 nan 0.000 0.535