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_C DATA FIRST_RESID 1 DATA SEQUENCE AEIAAIKYKQ AAIKNEIAAI KQEIAAIEQM IAAI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 E N 0.163 120.367 120.200 0.006 0.000 2.478 2 E HA 0.384 4.734 4.350 -0.000 0.000 0.194 2 E C 1.368 177.974 176.600 0.011 0.000 1.045 2 E CA 1.202 57.606 56.400 0.007 0.000 0.868 2 E CB -0.355 29.348 29.700 0.005 0.000 0.885 2 E HN 0.570 nan 8.360 nan 0.000 0.505 3 I N -0.716 119.863 120.570 0.014 0.000 3.790 3 I HA 0.251 4.421 4.170 -0.000 0.000 0.305 3 I C 2.815 178.950 176.117 0.030 0.000 1.253 3 I CA 1.071 62.383 61.300 0.020 0.000 1.355 3 I CB -0.475 37.536 38.000 0.017 0.000 1.137 3 I HN 0.300 nan 8.210 nan 0.000 0.435 4 A N 1.886 124.724 122.820 0.030 0.000 1.958 4 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 4 A C 2.562 180.188 177.584 0.070 0.000 1.178 4 A CA 2.400 54.465 52.037 0.047 0.000 0.642 4 A CB -0.644 18.376 19.000 0.034 0.000 0.816 4 A HN 0.410 nan 8.150 nan 0.000 0.453 5 A N 0.574 123.422 122.820 0.046 0.000 1.877 5 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 5 A C 2.111 179.751 177.584 0.092 0.000 1.186 5 A CA 1.667 53.736 52.037 0.053 0.000 0.620 5 A CB -0.814 18.198 19.000 0.020 0.000 0.822 5 A HN 1.019 nan 8.150 nan 0.000 0.443 6 I N -3.796 116.812 120.570 0.065 0.000 2.928 6 I HA -0.050 4.120 4.170 -0.000 0.000 0.266 6 I C 1.939 178.093 176.117 0.062 0.000 1.234 6 I CA 1.334 62.670 61.300 0.059 0.000 1.483 6 I CB -0.243 37.778 38.000 0.035 0.000 1.097 6 I HN 0.090 nan 8.210 nan 0.000 0.455 7 K N 0.682 121.125 120.400 0.071 0.000 2.076 7 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 7 K C 2.162 178.801 176.600 0.065 0.000 1.051 7 K CA 1.411 57.731 56.287 0.055 0.000 0.949 7 K CB -0.304 32.228 32.500 0.053 0.000 0.726 7 K HN 0.354 nan 8.250 nan 0.000 0.443 8 Y N 1.985 122.285 120.300 -0.000 0.000 2.181 8 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 8 Y C 2.489 178.389 175.900 -0.000 0.000 1.146 8 Y CA 1.662 59.762 58.100 -0.000 0.000 1.164 8 Y CB -0.187 38.273 38.460 -0.000 0.000 0.982 8 Y HN -0.254 nan 8.280 nan 0.000 0.515 9 K N 0.297 120.800 120.400 0.172 0.000 2.097 9 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 9 K C 2.182 178.770 176.600 -0.021 0.000 1.049 9 K CA 1.811 58.150 56.287 0.086 0.000 0.933 9 K CB -0.483 32.086 32.500 0.114 0.000 0.717 9 K HN 0.742 nan 8.250 nan 0.000 0.442 10 Q N -0.850 118.941 119.800 -0.017 0.000 2.079 10 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 10 Q C 2.095 178.054 176.000 -0.068 0.000 0.974 10 Q CA 1.608 57.393 55.803 -0.030 0.000 0.840 10 Q CB -0.367 28.362 28.738 -0.014 0.000 0.898 10 Q HN 0.510 nan 8.270 nan 0.000 0.430 11 A N 0.685 123.438 122.820 -0.111 0.000 1.902 11 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 11 A C 2.280 179.761 177.584 -0.172 0.000 1.181 11 A CA 1.715 53.666 52.037 -0.143 0.000 0.623 11 A CB -1.078 17.809 19.000 -0.189 0.000 0.818 11 A HN 0.552 nan 8.150 nan 0.000 0.443 12 A N -0.125 122.547 122.820 -0.247 0.000 1.877 12 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 12 A C 2.126 179.650 177.584 -0.099 0.000 1.186 12 A CA 1.595 53.509 52.037 -0.205 0.000 0.620 12 A CB -0.622 18.242 19.000 -0.226 0.000 0.822 12 A HN 0.497 nan 8.150 nan 0.000 0.443 13 I N -0.711 119.816 120.570 -0.071 0.000 2.315 13 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 13 I C 2.469 178.563 176.117 -0.038 0.000 1.117 13 I CA 1.343 62.619 61.300 -0.039 0.000 1.404 13 I CB -0.209 37.776 38.000 -0.024 0.000 1.071 13 I HN 0.301 nan 8.210 nan 0.000 0.419 14 K N 0.487 120.858 120.400 -0.048 0.000 2.057 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 14 K C 1.860 178.437 176.600 -0.039 0.000 1.049 14 K CA 1.286 57.550 56.287 -0.040 0.000 0.931 14 K CB -0.157 32.317 32.500 -0.043 0.000 0.714 14 K HN 0.273 nan 8.250 nan 0.000 0.440 15 N N 1.119 119.789 118.700 -0.050 0.000 2.188 15 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 15 N C 1.492 176.983 175.510 -0.032 0.000 1.018 15 N CA 1.079 54.103 53.050 -0.043 0.000 0.858 15 N CB -0.028 38.425 38.487 -0.056 0.000 0.989 15 N HN 0.289 nan 8.380 nan 0.000 0.426 16 E N 0.202 120.383 120.200 -0.031 0.000 2.077 16 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 16 E C 1.649 178.239 176.600 -0.016 0.000 0.989 16 E CA 0.593 56.981 56.400 -0.021 0.000 0.800 16 E CB 0.046 29.735 29.700 -0.018 0.000 0.746 16 E HN 0.215 nan 8.360 nan 0.000 0.452 17 I N 1.020 121.580 120.570 -0.017 0.000 2.315 17 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 17 I C 2.437 178.546 176.117 -0.013 0.000 1.117 17 I CA 0.989 62.281 61.300 -0.014 0.000 1.404 17 I CB -1.375 36.617 38.000 -0.014 0.000 1.071 17 I HN 0.013 nan 8.210 nan 0.000 0.419 18 A N 0.780 123.591 122.820 -0.016 0.000 1.902 18 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 18 A C 2.562 180.139 177.584 -0.012 0.000 1.181 18 A CA 1.837 53.865 52.037 -0.014 0.000 0.623 18 A CB -0.701 18.289 19.000 -0.017 0.000 0.818 18 A HN 0.395 nan 8.150 nan 0.000 0.443 19 A N -0.255 122.557 122.820 -0.013 0.000 1.930 19 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 19 A C 2.090 179.670 177.584 -0.008 0.000 1.175 19 A CA 1.481 53.512 52.037 -0.010 0.000 0.627 19 A CB -0.542 18.451 19.000 -0.010 0.000 0.815 19 A HN 0.473 nan 8.150 nan 0.000 0.443 20 I N -0.624 119.941 120.570 -0.008 0.000 2.315 20 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 20 I C 2.434 178.548 176.117 -0.006 0.000 1.117 20 I CA 1.330 62.627 61.300 -0.006 0.000 1.404 20 I CB -0.146 37.850 38.000 -0.006 0.000 1.071 20 I HN 0.241 nan 8.210 nan 0.000 0.419 21 K N 0.082 120.478 120.400 -0.006 0.000 2.097 21 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 21 K C 2.212 178.809 176.600 -0.005 0.000 1.049 21 K CA 1.077 57.361 56.287 -0.006 0.000 0.933 21 K CB -0.160 32.336 32.500 -0.007 0.000 0.717 21 K HN 0.259 nan 8.250 nan 0.000 0.442 22 Q N 1.409 121.206 119.800 -0.006 0.000 2.079 22 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 22 Q C 1.600 177.598 176.000 -0.004 0.000 0.974 22 Q CA 1.583 57.383 55.803 -0.005 0.000 0.840 22 Q CB 0.136 28.870 28.738 -0.006 0.000 0.898 22 Q HN 0.371 nan 8.270 nan 0.000 0.430 23 E N 0.023 120.221 120.200 -0.004 0.000 2.051 23 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 23 E C 2.205 178.803 176.600 -0.003 0.000 0.991 23 E CA 1.264 57.663 56.400 -0.003 0.000 0.799 23 E CB -0.127 29.571 29.700 -0.003 0.000 0.748 23 E HN 0.363 nan 8.360 nan 0.000 0.449 24 I N 1.026 121.594 120.570 -0.003 0.000 2.226 24 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 24 I C 2.535 178.650 176.117 -0.003 0.000 1.100 24 I CA 0.998 62.296 61.300 -0.003 0.000 1.374 24 I CB -0.299 37.699 38.000 -0.003 0.000 1.057 24 I HN 0.092 nan 8.210 nan 0.000 0.413 25 A N 0.744 123.562 122.820 -0.003 0.000 1.883 25 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 25 A C 2.540 180.122 177.584 -0.002 0.000 1.186 25 A CA 2.202 54.238 52.037 -0.003 0.000 0.624 25 A CB -1.038 17.960 19.000 -0.003 0.000 0.822 25 A HN 0.445 nan 8.150 nan 0.000 0.444 26 A N -0.414 122.404 122.820 -0.002 0.000 1.933 26 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 26 A C 2.138 179.721 177.584 -0.002 0.000 1.175 26 A CA 1.526 53.562 52.037 -0.002 0.000 0.628 26 A CB -0.599 18.400 19.000 -0.002 0.000 0.814 26 A HN 0.511 nan 8.150 nan 0.000 0.444 27 I N -0.564 120.005 120.570 -0.002 0.000 2.226 27 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 27 I C 2.508 178.624 176.117 -0.001 0.000 1.100 27 I CA 1.602 62.901 61.300 -0.002 0.000 1.374 27 I CB -0.340 37.659 38.000 -0.002 0.000 1.057 27 I HN 0.423 nan 8.210 nan 0.000 0.413 28 E N -0.100 120.099 120.200 -0.002 0.000 2.153 28 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 28 E C 2.333 178.932 176.600 -0.001 0.000 0.988 28 E CA 1.094 57.493 56.400 -0.002 0.000 0.811 28 E CB 0.002 29.701 29.700 -0.002 0.000 0.746 28 E HN 0.380 nan 8.360 nan 0.000 0.466 29 Q N -0.126 119.673 119.800 -0.002 0.000 2.079 29 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 29 Q C 2.175 178.174 176.000 -0.001 0.000 0.974 29 Q CA 1.348 57.150 55.803 -0.001 0.000 0.840 29 Q CB -0.212 28.525 28.738 -0.002 0.000 0.898 29 Q HN 0.466 nan 8.270 nan 0.000 0.430 30 M N -0.667 118.932 119.600 -0.001 0.000 2.159 30 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 30 M C 2.156 178.456 176.300 -0.001 0.000 1.063 30 M CA 1.566 56.865 55.300 -0.001 0.000 1.110 30 M CB -0.444 32.156 32.600 -0.001 0.000 1.374 30 M HN 0.295 nan 8.290 nan 0.000 0.411 31 I N 0.062 120.632 120.570 -0.001 0.000 2.202 31 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 31 I C 2.650 178.767 176.117 -0.001 0.000 1.091 31 I CA 1.184 62.483 61.300 -0.001 0.000 1.368 31 I CB -0.472 37.528 38.000 -0.001 0.000 1.058 31 I HN 0.228 nan 8.210 nan 0.000 0.410 32 A N 0.536 123.355 122.820 -0.001 0.000 2.070 32 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 32 A C 2.439 180.022 177.584 -0.001 0.000 1.159 32 A CA 1.655 53.691 52.037 -0.001 0.000 0.656 32 A CB -0.631 18.368 19.000 -0.001 0.000 0.800 32 A HN 0.453 nan 8.150 nan 0.000 0.453 33 A N 0.108 122.928 122.820 -0.001 0.000 1.897 33 A HA 0.330 4.650 4.320 -0.000 0.000 0.215 33 A C 1.645 179.229 177.584 -0.001 0.000 1.181 33 A CA 1.132 53.168 52.037 -0.001 0.000 0.620 33 A CB -1.341 17.658 19.000 -0.001 0.000 0.821 33 A HN 1.162 nan 8.150 nan 0.000 0.443 34 I N 0.000 120.570 120.570 -0.001 0.000 2.984 34 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 34 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 34 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 34 I HN 0.000 nan 8.210 nan 0.000 0.494