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 1bb1_1_B DATA FIRST_RESID 1 DATA SEQUENCE EKIAAIKEEQ AAIEEEIQAI KEEIAAIKYL IAQI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 K N 1.122 121.522 120.400 -0.000 0.000 2.097 2 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 2 K C 2.063 178.663 176.600 -0.000 0.000 1.049 2 K CA 1.196 57.483 56.287 -0.000 0.000 0.933 2 K CB 0.069 32.569 32.500 0.000 0.000 0.717 2 K HN 0.117 nan 8.250 nan 0.000 0.442 3 I N 0.912 121.482 120.570 -0.000 0.000 2.315 3 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 3 I C 2.445 178.562 176.117 -0.000 0.000 1.117 3 I CA 0.985 62.285 61.300 -0.000 0.000 1.404 3 I CB -0.264 37.736 38.000 -0.000 0.000 1.071 3 I HN 0.127 nan 8.210 nan 0.000 0.419 4 A N 0.577 123.397 122.820 -0.000 0.000 1.930 4 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 4 A C 2.525 180.109 177.584 -0.000 0.000 1.175 4 A CA 1.659 53.696 52.037 -0.000 0.000 0.627 4 A CB -0.751 18.248 19.000 -0.000 0.000 0.815 4 A HN 0.414 nan 8.150 nan 0.000 0.443 5 A N -0.036 122.783 122.820 -0.000 0.000 1.933 5 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 5 A C 2.095 179.679 177.584 -0.000 0.000 1.175 5 A CA 1.490 53.527 52.037 -0.000 0.000 0.628 5 A CB -0.569 18.431 19.000 -0.000 0.000 0.814 5 A HN 0.494 nan 8.150 nan 0.000 0.444 6 I N -0.552 120.017 120.570 -0.000 0.000 2.252 6 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 6 I C 2.504 178.621 176.117 -0.000 0.000 1.102 6 I CA 1.808 63.108 61.300 0.000 0.000 1.385 6 I CB -0.213 37.787 38.000 0.000 0.000 1.064 6 I HN 0.364 nan 8.210 nan 0.000 0.414 7 K N 1.238 121.638 120.400 -0.000 0.000 2.097 7 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 7 K C 2.101 178.701 176.600 -0.000 0.000 1.049 7 K CA 1.807 58.093 56.287 -0.000 0.000 0.933 7 K CB -0.080 32.419 32.500 -0.000 0.000 0.717 7 K HN 0.376 nan 8.250 nan 0.000 0.442 8 E N 0.353 120.552 120.200 -0.000 0.000 2.072 8 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 8 E C 1.826 178.426 176.600 -0.000 0.000 0.985 8 E CA 1.279 57.679 56.400 -0.000 0.000 0.801 8 E CB -0.050 29.650 29.700 -0.000 0.000 0.750 8 E HN 0.240 nan 8.360 nan 0.000 0.452 9 E N 0.856 121.056 120.200 -0.000 0.000 2.150 9 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 9 E C 1.983 178.583 176.600 -0.000 0.000 0.985 9 E CA 1.441 57.841 56.400 -0.000 0.000 0.814 9 E CB -0.065 29.635 29.700 0.000 0.000 0.752 9 E HN 0.409 nan 8.360 nan 0.000 0.466 10 Q N -0.655 119.145 119.800 -0.000 0.000 2.167 10 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 10 Q C 2.109 178.109 176.000 -0.000 0.000 0.970 10 Q CA 1.162 56.965 55.803 -0.000 0.000 0.855 10 Q CB -0.119 28.619 28.738 -0.000 0.000 0.911 10 Q HN 0.357 nan 8.270 nan 0.000 0.438 11 A N 1.251 124.070 122.820 -0.000 0.000 1.877 11 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 11 A C 2.307 179.891 177.584 -0.001 0.000 1.186 11 A CA 1.615 53.652 52.037 -0.001 0.000 0.620 11 A CB -0.787 18.213 19.000 -0.001 0.000 0.822 11 A HN 0.389 nan 8.150 nan 0.000 0.443 12 A N -0.183 122.637 122.820 -0.001 0.000 1.902 12 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 12 A C 2.142 179.726 177.584 -0.000 0.000 1.181 12 A CA 1.533 53.569 52.037 -0.001 0.000 0.623 12 A CB -0.611 18.389 19.000 -0.000 0.000 0.818 12 A HN 0.490 nan 8.150 nan 0.000 0.443 13 I N -0.463 120.107 120.570 -0.000 0.000 2.226 13 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 13 I C 2.482 178.599 176.117 0.000 0.000 1.100 13 I CA 1.291 62.591 61.300 0.000 0.000 1.374 13 I CB -0.285 37.716 38.000 0.000 0.000 1.057 13 I HN 0.315 nan 8.210 nan 0.000 0.413 14 E N 0.731 120.931 120.200 -0.000 0.000 2.153 14 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 14 E C 2.296 178.895 176.600 -0.001 0.000 0.988 14 E CA 1.604 58.004 56.400 -0.000 0.000 0.811 14 E CB -0.161 29.539 29.700 -0.000 0.000 0.746 14 E HN 0.650 nan 8.360 nan 0.000 0.466 15 E N 1.574 121.773 120.200 -0.001 0.000 2.072 15 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 15 E C 1.808 178.407 176.600 -0.001 0.000 0.985 15 E CA 1.350 57.749 56.400 -0.001 0.000 0.801 15 E CB -0.611 29.088 29.700 -0.001 0.000 0.750 15 E HN 0.410 nan 8.360 nan 0.000 0.452 16 E N -0.359 119.841 120.200 -0.001 0.000 2.072 16 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 16 E C 2.267 178.867 176.600 0.000 0.000 0.985 16 E CA 1.022 57.422 56.400 -0.000 0.000 0.801 16 E CB -0.194 29.506 29.700 0.000 0.000 0.750 16 E HN 0.581 nan 8.360 nan 0.000 0.452 17 I N 1.233 121.803 120.570 0.000 0.000 2.286 17 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 17 I C 2.349 178.467 176.117 0.000 0.000 1.115 17 I CA 0.844 62.145 61.300 0.001 0.000 1.392 17 I CB -0.096 37.905 38.000 0.001 0.000 1.065 17 I HN 0.081 nan 8.210 nan 0.000 0.418 18 Q N 0.492 120.292 119.800 -0.001 0.000 2.119 18 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 18 Q C 2.402 178.400 176.000 -0.002 0.000 0.972 18 Q CA 1.715 57.517 55.803 -0.001 0.000 0.847 18 Q CB -0.601 28.136 28.738 -0.002 0.000 0.903 18 Q HN 0.550 nan 8.270 nan 0.000 0.433 19 A N 0.523 123.341 122.820 -0.002 0.000 1.930 19 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 19 A C 2.179 179.763 177.584 -0.001 0.000 1.175 19 A CA 0.856 52.892 52.037 -0.002 0.000 0.627 19 A CB -0.551 18.448 19.000 -0.002 0.000 0.815 19 A HN 0.302 nan 8.150 nan 0.000 0.443 20 I N -0.668 119.903 120.570 0.001 0.000 2.315 20 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 20 I C 2.435 178.554 176.117 0.004 0.000 1.117 20 I CA 1.329 62.631 61.300 0.003 0.000 1.404 20 I CB -0.190 37.812 38.000 0.003 0.000 1.071 20 I HN 0.281 nan 8.210 nan 0.000 0.419 21 K N 0.607 121.009 120.400 0.003 0.000 2.063 21 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 21 K C 1.976 178.578 176.600 0.004 0.000 1.048 21 K CA 1.642 57.931 56.287 0.004 0.000 0.928 21 K CB -0.085 32.416 32.500 0.002 0.000 0.713 21 K HN 0.340 nan 8.250 nan 0.000 0.442 22 E N 0.316 120.516 120.200 -0.000 0.000 2.152 22 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 22 E C 1.795 178.395 176.600 0.001 0.000 0.983 22 E CA 0.903 57.300 56.400 -0.004 0.000 0.818 22 E CB 0.164 29.858 29.700 -0.010 0.000 0.758 22 E HN 0.301 nan 8.360 nan 0.000 0.467 23 E N 0.358 120.561 120.200 0.004 0.000 2.072 23 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 23 E C 1.970 178.581 176.600 0.018 0.000 0.985 23 E CA 0.626 57.032 56.400 0.010 0.000 0.801 23 E CB 0.098 29.803 29.700 0.008 0.000 0.750 23 E HN 0.192 nan 8.360 nan 0.000 0.452 24 I N 1.058 121.638 120.570 0.016 0.000 2.226 24 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 24 I C 2.460 178.596 176.117 0.031 0.000 1.100 24 I CA 1.105 62.418 61.300 0.021 0.000 1.374 24 I CB -1.305 36.705 38.000 0.016 0.000 1.057 24 I HN 0.046 nan 8.210 nan 0.000 0.413 25 A N 0.925 123.762 122.820 0.028 0.000 1.902 25 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 25 A C 2.577 180.202 177.584 0.068 0.000 1.181 25 A CA 1.966 54.027 52.037 0.040 0.000 0.623 25 A CB -0.737 18.276 19.000 0.022 0.000 0.818 25 A HN 0.414 nan 8.150 nan 0.000 0.443 26 A N -0.164 122.686 122.820 0.050 0.000 1.902 26 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 26 A C 2.126 179.782 177.584 0.121 0.000 1.181 26 A CA 1.476 53.556 52.037 0.073 0.000 0.623 26 A CB -0.577 18.440 19.000 0.030 0.000 0.818 26 A HN 0.493 nan 8.150 nan 0.000 0.443 27 I N -0.440 120.176 120.570 0.075 0.000 2.226 27 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 27 I C 2.424 178.580 176.117 0.065 0.000 1.100 27 I CA 1.750 63.087 61.300 0.062 0.000 1.374 27 I CB -0.222 37.800 38.000 0.037 0.000 1.057 27 I HN 0.320 nan 8.210 nan 0.000 0.413 28 K N -0.235 120.206 120.400 0.068 0.000 2.097 28 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 28 K C 2.134 178.773 176.600 0.065 0.000 1.050 28 K CA 1.563 57.882 56.287 0.054 0.000 0.938 28 K CB -0.420 32.110 32.500 0.051 0.000 0.718 28 K HN 0.285 nan 8.250 nan 0.000 0.442 29 Y N 1.880 122.180 120.300 -0.000 0.000 2.145 29 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 29 Y C 1.766 177.666 175.900 -0.000 0.000 1.145 29 Y CA 1.391 59.491 58.100 -0.000 0.000 1.148 29 Y CB -0.198 38.262 38.460 -0.000 0.000 0.981 29 Y HN -0.096 nan 8.280 nan 0.000 0.507 30 L N -0.433 120.833 121.223 0.072 0.000 2.046 30 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 30 L C 2.325 179.144 176.870 -0.084 0.000 1.077 30 L CA 0.793 55.624 54.840 -0.015 0.000 0.747 30 L CB -0.617 41.495 42.059 0.089 0.000 0.896 30 L HN 0.299 nan 8.230 nan 0.000 0.432 31 I N 0.418 120.960 120.570 -0.047 0.000 2.226 31 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 31 I C 2.817 178.885 176.117 -0.081 0.000 1.100 31 I CA 1.647 62.919 61.300 -0.047 0.000 1.374 31 I CB -1.457 36.530 38.000 -0.021 0.000 1.057 31 I HN 0.175 nan 8.210 nan 0.000 0.413 32 A N -0.062 122.687 122.820 -0.118 0.000 1.898 32 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 32 A C 2.230 179.706 177.584 -0.179 0.000 1.181 32 A CA 1.056 53.012 52.037 -0.135 0.000 0.620 32 A CB -0.363 18.553 19.000 -0.140 0.000 0.819 32 A HN 0.360 nan 8.150 nan 0.000 0.442 33 Q N 0.157 119.785 119.800 -0.287 0.000 1.967 33 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 33 Q C 1.182 177.098 176.000 -0.140 0.000 0.985 33 Q CA 0.982 56.625 55.803 -0.268 0.000 0.839 33 Q CB -0.509 27.997 28.738 -0.387 0.000 0.906 33 Q HN 0.703 nan 8.270 nan 0.000 0.423 34 I N 0.000 120.505 120.570 -0.108 0.000 2.984 34 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 34 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 34 I CB 0.000 37.976 38.000 -0.041 0.000 1.214 34 I HN 0.000 nan 8.210 nan 0.000 0.494