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_F DATA FIRST_RESID 10 DATA SEQUENCE GSRVTEQDKA ILQLKQQRDK LRQYQKRIAQ QL 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 45.099 45.100 -0.001 0.000 0.502 11 S N -1.147 114.553 115.700 -0.001 0.000 2.560 11 S HA 0.232 4.702 4.470 -0.000 0.000 0.284 11 S C 1.129 175.728 174.600 -0.001 0.000 1.327 11 S CA 0.059 58.258 58.200 -0.001 0.000 1.055 11 S CB 0.414 63.613 63.200 -0.001 0.000 0.868 11 S HN 0.523 nan 8.310 nan 0.000 0.506 12 R N 2.034 122.533 120.500 -0.002 0.000 2.507 12 R HA 0.195 4.535 4.340 -0.000 0.000 0.298 12 R C -0.178 176.121 176.300 -0.002 0.000 0.999 12 R CA -0.106 55.993 56.100 -0.002 0.000 1.082 12 R CB 0.598 30.896 30.300 -0.002 0.000 1.246 12 R HN 0.502 nan 8.270 nan 0.000 0.553 13 V N -0.260 119.653 119.914 -0.002 0.000 2.435 13 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 13 V C 0.269 176.362 176.094 -0.002 0.000 1.030 13 V CA -0.508 61.791 62.300 -0.003 0.000 0.881 13 V CB 1.640 33.461 31.823 -0.003 0.000 0.983 13 V HN 0.233 nan 8.190 nan 0.000 0.445 14 T N 1.156 115.708 114.554 -0.003 0.000 2.847 14 T HA 0.351 4.701 4.350 -0.000 0.000 0.279 14 T C 0.929 175.627 174.700 -0.003 0.000 0.984 14 T CA 0.459 62.557 62.100 -0.002 0.000 0.988 14 T CB 1.313 70.180 68.868 -0.002 0.000 1.040 14 T HN 0.901 nan 8.240 nan 0.000 0.528 15 E N -0.186 120.013 120.200 -0.002 0.000 2.097 15 E HA -0.273 4.076 4.350 -0.000 0.000 0.196 15 E C 2.092 178.690 176.600 -0.003 0.000 1.000 15 E CA 1.346 57.745 56.400 -0.002 0.000 0.804 15 E CB -0.089 29.609 29.700 -0.002 0.000 0.740 15 E HN 0.780 nan 8.360 nan 0.000 0.454 16 Q N 0.174 119.972 119.800 -0.003 0.000 2.084 16 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 16 Q C 1.616 177.613 176.000 -0.004 0.000 0.978 16 Q CA 1.793 57.594 55.803 -0.003 0.000 0.844 16 Q CB 0.011 28.747 28.738 -0.003 0.000 0.898 16 Q HN 0.333 nan 8.270 nan 0.000 0.426 17 D N 0.626 121.024 120.400 -0.004 0.000 2.116 17 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 17 D C 1.748 178.045 176.300 -0.005 0.000 0.998 17 D CA 1.332 55.329 54.000 -0.004 0.000 0.836 17 D CB -0.098 40.700 40.800 -0.004 0.000 0.951 17 D HN 0.293 nan 8.370 nan 0.000 0.449 18 K N 0.522 120.919 120.400 -0.004 0.000 2.148 18 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 18 K C 2.145 178.742 176.600 -0.005 0.000 1.050 18 K CA 0.839 57.123 56.287 -0.005 0.000 0.942 18 K CB 0.011 32.509 32.500 -0.004 0.000 0.724 18 K HN 0.026 nan 8.250 nan 0.000 0.446 19 A N 1.696 124.513 122.820 -0.005 0.000 1.898 19 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 19 A C 2.026 179.606 177.584 -0.007 0.000 1.181 19 A CA 1.115 53.148 52.037 -0.005 0.000 0.620 19 A CB -0.360 18.637 19.000 -0.004 0.000 0.819 19 A HN 0.066 nan 8.150 nan 0.000 0.442 20 I N -0.051 120.515 120.570 -0.007 0.000 2.142 20 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 20 I C 2.512 178.623 176.117 -0.010 0.000 1.078 20 I CA 1.084 62.379 61.300 -0.008 0.000 1.343 20 I CB -1.448 36.548 38.000 -0.007 0.000 1.046 20 I HN 0.335 nan 8.210 nan 0.000 0.405 21 L N 0.383 121.601 121.223 -0.009 0.000 2.043 21 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 21 L C 2.745 179.607 176.870 -0.013 0.000 1.075 21 L CA 1.784 56.617 54.840 -0.011 0.000 0.752 21 L CB -0.420 41.634 42.059 -0.009 0.000 0.891 21 L HN 0.423 nan 8.230 nan 0.000 0.432 22 Q N 0.122 119.915 119.800 -0.012 0.000 2.050 22 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 22 Q C 2.319 178.310 176.000 -0.016 0.000 0.980 22 Q CA 1.773 57.568 55.803 -0.012 0.000 0.840 22 Q CB -0.222 28.511 28.738 -0.009 0.000 0.898 22 Q HN 0.575 nan 8.270 nan 0.000 0.424 23 L N 0.516 121.730 121.223 -0.015 0.000 2.083 23 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 23 L C 2.608 179.464 176.870 -0.023 0.000 1.083 23 L CA 1.313 56.143 54.840 -0.017 0.000 0.752 23 L CB -0.264 41.787 42.059 -0.013 0.000 0.899 23 L HN 0.132 nan 8.230 nan 0.000 0.433 24 K N -0.455 119.932 120.400 -0.022 0.000 2.148 24 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 24 K C 2.127 178.707 176.600 -0.034 0.000 1.050 24 K CA 1.141 57.412 56.287 -0.026 0.000 0.942 24 K CB -0.091 32.396 32.500 -0.021 0.000 0.724 24 K HN 0.389 nan 8.250 nan 0.000 0.446 25 Q N 0.825 120.606 119.800 -0.032 0.000 2.084 25 Q HA -0.183 4.156 4.340 -0.000 0.000 0.202 25 Q C 2.162 178.128 176.000 -0.057 0.000 0.978 25 Q CA 1.484 57.263 55.803 -0.039 0.000 0.844 25 Q CB 0.023 28.743 28.738 -0.029 0.000 0.898 25 Q HN 0.349 nan 8.270 nan 0.000 0.426 26 Q N 0.210 119.980 119.800 -0.049 0.000 2.061 26 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 26 Q C 2.157 178.107 176.000 -0.083 0.000 0.984 26 Q CA 1.405 57.172 55.803 -0.060 0.000 0.846 26 Q CB -0.295 28.421 28.738 -0.037 0.000 0.902 26 Q HN 0.267 nan 8.270 nan 0.000 0.421 27 R N 0.933 121.395 120.500 -0.064 0.000 2.091 27 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 27 R C 1.414 177.659 176.300 -0.091 0.000 1.136 27 R CA 1.981 58.041 56.100 -0.066 0.000 0.959 27 R CB -0.091 30.183 30.300 -0.043 0.000 0.856 27 R HN 0.187 nan 8.270 nan 0.000 0.437 28 D N 0.324 120.671 120.400 -0.089 0.000 2.104 28 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 28 D C 1.698 177.895 176.300 -0.172 0.000 0.994 28 D CA 1.383 55.322 54.000 -0.101 0.000 0.830 28 D CB -0.130 40.625 40.800 -0.074 0.000 0.959 28 D HN 0.261 nan 8.370 nan 0.000 0.452 29 K N -0.171 120.092 120.400 -0.230 0.000 2.063 29 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 29 K C 1.893 178.062 176.600 -0.718 0.000 1.048 29 K CA 0.738 56.754 56.287 -0.453 0.000 0.928 29 K CB -0.065 32.220 32.500 -0.358 0.000 0.713 29 K HN -0.022 nan 8.250 nan 0.000 0.442 30 L N 1.073 122.056 121.223 -0.400 0.000 2.046 30 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 30 L C 2.203 178.976 176.870 -0.162 0.000 1.077 30 L CA 1.634 56.317 54.840 -0.263 0.000 0.747 30 L CB -0.685 41.307 42.059 -0.111 0.000 0.896 30 L HN 0.145 nan 8.230 nan 0.000 0.432 31 R N -1.103 119.316 120.500 -0.135 0.000 2.115 31 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 31 R C 2.207 178.478 176.300 -0.048 0.000 1.111 31 R CA 0.937 56.997 56.100 -0.067 0.000 0.976 31 R CB -0.174 30.094 30.300 -0.053 0.000 0.870 31 R HN 0.492 nan 8.270 nan 0.000 0.445 32 Q N -0.613 119.128 119.800 -0.098 0.000 2.079 32 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 32 Q C 1.652 177.726 176.000 0.124 0.000 0.974 32 Q CA 1.517 57.310 55.803 -0.016 0.000 0.840 32 Q CB -0.065 28.646 28.738 -0.044 0.000 0.898 32 Q HN 0.529 nan 8.270 nan 0.000 0.430 33 Y N 0.046 120.346 120.300 -0.000 0.000 2.181 33 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 33 Y C 2.594 178.494 175.900 -0.000 0.000 1.146 33 Y CA 0.449 58.549 58.100 -0.000 0.000 1.164 33 Y CB 0.046 38.506 38.460 -0.000 0.000 0.982 33 Y HN 0.182 nan 8.280 nan 0.000 0.515 34 Q N 1.381 121.267 119.800 0.143 0.000 2.124 34 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 34 Q C 1.766 177.801 176.000 0.058 0.000 0.977 34 Q CA 1.653 57.503 55.803 0.079 0.000 0.850 34 Q CB -0.125 28.638 28.738 0.042 0.000 0.901 34 Q HN 0.317 nan 8.270 nan 0.000 0.429 35 K N -0.612 119.820 120.400 0.054 0.000 2.097 35 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 35 K C 2.107 178.733 176.600 0.042 0.000 1.050 35 K CA 1.156 57.466 56.287 0.039 0.000 0.938 35 K CB -0.007 32.512 32.500 0.031 0.000 0.718 35 K HN 0.160 nan 8.250 nan 0.000 0.442 36 R N 0.285 120.821 120.500 0.060 0.000 2.115 36 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 36 R C 2.183 178.502 176.300 0.032 0.000 1.100 36 R CA 0.884 57.011 56.100 0.045 0.000 0.980 36 R CB -0.189 30.143 30.300 0.053 0.000 0.875 36 R HN 0.164 nan 8.270 nan 0.000 0.445 37 I N 0.583 121.176 120.570 0.039 0.000 2.286 37 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 37 I C 2.411 178.540 176.117 0.021 0.000 1.104 37 I CA 1.005 62.321 61.300 0.026 0.000 1.397 37 I CB -0.165 37.855 38.000 0.033 0.000 1.072 37 I HN 0.123 nan 8.210 nan 0.000 0.417 38 A N -0.402 122.432 122.820 0.024 0.000 2.066 38 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 38 A C 2.217 179.809 177.584 0.014 0.000 1.157 38 A CA 1.274 53.321 52.037 0.017 0.000 0.670 38 A CB -0.482 18.528 19.000 0.017 0.000 0.804 38 A HN 0.471 nan 8.150 nan 0.000 0.453 39 Q N -0.507 119.302 119.800 0.016 0.000 2.049 39 Q HA -0.185 4.155 4.340 -0.000 0.000 0.198 39 Q C 2.163 178.168 176.000 0.009 0.000 0.971 39 Q CA 1.682 57.493 55.803 0.012 0.000 0.833 39 Q CB -0.128 28.619 28.738 0.014 0.000 0.896 39 Q HN 0.778 nan 8.270 nan 0.000 0.434 40 Q N -0.201 119.604 119.800 0.009 0.000 2.167 40 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 40 Q C 0.532 176.534 176.000 0.005 0.000 0.970 40 Q CA 0.375 56.181 55.803 0.005 0.000 0.855 40 Q CB 0.135 28.874 28.738 0.003 0.000 0.911 40 Q HN 0.336 nan 8.270 nan 0.000 0.438 41 L N 0.000 121.227 121.223 0.006 0.000 0.000 41 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 41 L CA 0.000 54.843 54.840 0.006 0.000 0.000 41 L CB 0.000 42.063 42.059 0.007 0.000 0.000 41 L HN 0.000 nan 8.230 nan 0.000 0.000