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 3ofo_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.472 176.600 -0.214 0.000 1.382 19 E CA 0.000 56.283 56.400 -0.196 0.000 0.976 19 E CB 0.000 29.596 29.700 -0.174 0.000 0.812 20 I N 0.072 120.542 120.570 -0.167 0.000 2.703 20 I HA 0.349 4.519 4.170 -0.000 0.000 0.259 20 I C 0.425 176.476 176.117 -0.109 0.000 1.151 20 I CA 0.422 61.628 61.300 -0.156 0.000 1.470 20 I CB 0.331 38.263 38.000 -0.113 0.000 1.112 20 I HN -0.070 nan 8.210 nan 0.000 0.437 21 D N -0.730 119.608 120.400 -0.105 0.000 2.857 21 D HA 0.205 4.845 4.640 -0.000 0.000 0.227 21 D C 0.041 176.268 176.300 -0.121 0.000 1.192 21 D CA -0.766 53.147 54.000 -0.145 0.000 0.857 21 D CB 1.338 42.008 40.800 -0.217 0.000 1.645 21 D HN 0.184 nan 8.370 nan 0.000 0.482 22 Y N 1.307 121.589 120.300 -0.030 0.000 2.632 22 Y HA 0.254 4.803 4.550 -0.000 0.000 0.301 22 Y C 0.985 176.877 175.900 -0.014 0.000 1.172 22 Y CA 0.576 58.664 58.100 -0.020 0.000 1.328 22 Y CB -0.072 38.384 38.460 -0.007 0.000 1.016 22 Y HN 0.157 nan 8.280 nan 0.000 0.529 23 K N 0.021 120.179 120.400 -0.404 0.000 2.358 23 K HA 0.052 4.372 4.320 -0.000 0.000 0.197 23 K C -0.053 176.479 176.600 -0.112 0.000 1.025 23 K CA 0.177 56.304 56.287 -0.267 0.000 1.104 23 K CB 0.308 32.557 32.500 -0.419 0.000 0.855 23 K HN 0.229 nan 8.250 nan 0.000 0.531 24 D N 2.468 122.816 120.400 -0.086 0.000 3.032 24 D HA 0.021 4.661 4.640 -0.000 0.000 0.241 24 D C 1.334 177.639 176.300 0.008 0.000 1.196 24 D CA 0.171 54.152 54.000 -0.033 0.000 0.927 24 D CB 0.056 40.841 40.800 -0.025 0.000 1.129 24 D HN 0.345 nan 8.370 nan 0.000 0.458 25 I N -2.278 118.299 120.570 0.010 0.000 2.502 25 I HA -0.250 3.920 4.170 -0.000 0.000 0.258 25 I C 1.879 178.017 176.117 0.034 0.000 1.172 25 I CA 1.083 62.400 61.300 0.028 0.000 1.430 25 I CB -0.133 37.880 38.000 0.021 0.000 1.086 25 I HN -0.034 nan 8.210 nan 0.000 0.440 26 A N 0.967 123.803 122.820 0.027 0.000 2.021 26 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 26 A C 2.198 179.813 177.584 0.051 0.000 1.163 26 A CA 1.502 53.557 52.037 0.030 0.000 0.676 26 A CB -0.689 18.321 19.000 0.017 0.000 0.818 26 A HN 0.490 nan 8.150 nan 0.000 0.453 27 T N -0.178 114.417 114.554 0.068 0.000 3.057 27 T HA 0.091 4.441 4.350 -0.000 0.000 0.254 27 T C 1.527 176.358 174.700 0.218 0.000 1.094 27 T CA 0.465 62.638 62.100 0.123 0.000 1.088 27 T CB -0.039 68.889 68.868 0.099 0.000 0.934 27 T HN 0.165 nan 8.240 nan 0.000 0.497 28 L N 2.219 123.535 121.223 0.154 0.000 2.068 28 L HA 0.113 4.453 4.340 -0.000 0.000 0.204 28 L C 2.361 179.368 176.870 0.228 0.000 1.076 28 L CA 1.578 56.530 54.840 0.187 0.000 0.753 28 L CB -0.685 41.427 42.059 0.087 0.000 0.910 28 L HN 0.296 nan 8.230 nan 0.000 0.439 29 K N -0.906 119.567 120.400 0.121 0.000 2.442 29 K HA -0.186 4.134 4.320 -0.000 0.000 0.200 29 K C 1.086 177.719 176.600 0.056 0.000 1.045 29 K CA 1.734 58.067 56.287 0.077 0.000 0.937 29 K CB -0.812 31.710 32.500 0.036 0.000 0.757 29 K HN 0.331 nan 8.250 nan 0.000 0.474 30 N N -0.315 118.425 118.700 0.067 0.000 2.551 30 N HA -0.033 4.707 4.740 -0.000 0.000 0.199 30 N C -0.592 174.622 175.510 -0.494 0.000 1.277 30 N CA 0.268 53.212 53.050 -0.176 0.000 0.870 30 N CB 0.102 38.456 38.487 -0.222 0.000 1.028 30 N HN 0.297 nan 8.380 nan 0.000 0.452 31 Y N -0.215 120.095 120.300 0.017 0.000 2.863 31 Y HA 0.289 4.839 4.550 -0.000 0.000 0.254 31 Y C -0.557 175.353 175.900 0.018 0.000 1.124 31 Y CA -0.746 57.367 58.100 0.021 0.000 1.203 31 Y CB 0.462 38.940 38.460 0.029 0.000 1.269 31 Y HN -0.036 nan 8.280 nan 0.000 0.586 32 I N -2.131 118.498 120.570 0.098 0.000 2.610 32 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 32 I C 0.122 176.258 176.117 0.031 0.000 1.163 32 I CA -0.956 60.386 61.300 0.069 0.000 1.044 32 I CB 1.793 39.834 38.000 0.069 0.000 1.251 32 I HN -0.016 nan 8.210 nan 0.000 0.424 33 T N 2.387 116.956 114.554 0.026 0.000 2.636 33 T HA 0.003 4.353 4.350 -0.000 0.000 0.348 33 T C 1.124 175.830 174.700 0.009 0.000 1.076 33 T CA 1.078 63.185 62.100 0.012 0.000 1.064 33 T CB 0.523 69.399 68.868 0.014 0.000 0.995 33 T HN 0.839 nan 8.240 nan 0.000 0.547 34 E N 0.790 120.992 120.200 0.003 0.000 2.065 34 E HA -0.165 4.185 4.350 -0.000 0.000 0.201 34 E C 2.287 178.890 176.600 0.004 0.000 1.016 34 E CA 1.762 58.163 56.400 0.002 0.000 0.818 34 E CB -0.413 29.286 29.700 -0.001 0.000 0.749 34 E HN 0.845 nan 8.360 nan 0.000 0.453 35 S N -0.380 115.323 115.700 0.005 0.000 2.653 35 S HA 0.079 4.549 4.470 -0.000 0.000 0.233 35 S C 1.615 176.224 174.600 0.015 0.000 0.970 35 S CA 0.480 58.684 58.200 0.006 0.000 0.947 35 S CB -0.002 63.202 63.200 0.005 0.000 0.771 35 S HN 0.518 nan 8.310 nan 0.000 0.538 36 G N 0.948 109.758 108.800 0.017 0.000 2.212 36 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.266 36 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.266 36 G C 0.069 174.990 174.900 0.035 0.000 0.978 36 G CA 0.313 45.426 45.100 0.022 0.000 0.632 36 G HN 0.592 nan 8.290 nan 0.000 0.537 37 K N 0.548 120.969 120.400 0.035 0.000 2.489 37 K HA 0.336 4.656 4.320 -0.000 0.000 0.278 37 K C 1.082 177.712 176.600 0.049 0.000 1.000 37 K CA -0.120 56.191 56.287 0.041 0.000 1.012 37 K CB 0.571 33.090 32.500 0.031 0.000 0.903 37 K HN 0.366 nan 8.250 nan 0.000 0.485 38 I N 2.999 123.603 120.570 0.057 0.000 2.648 38 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 38 I C 0.124 176.285 176.117 0.073 0.000 1.153 38 I CA -0.327 61.017 61.300 0.073 0.000 1.426 38 I CB 0.643 38.684 38.000 0.068 0.000 1.381 38 I HN 0.205 nan 8.210 nan 0.000 0.571 39 V N 8.360 128.334 119.914 0.099 0.000 2.432 39 V HA 0.234 4.353 4.120 -0.000 0.000 0.275 39 V C -1.694 174.460 176.094 0.099 0.000 1.043 39 V CA -1.498 60.855 62.300 0.089 0.000 0.925 39 V CB 0.906 32.779 31.823 0.084 0.000 0.985 39 V HN 0.651 nan 8.190 nan 0.000 0.466 40 P HA 0.151 nan 4.420 nan 0.000 0.271 40 P C 0.646 177.990 177.300 0.072 0.000 1.233 40 P CA -0.142 62.996 63.100 0.063 0.000 0.789 40 P CB 0.861 32.587 31.700 0.044 0.000 0.951 41 S N 0.517 116.257 115.700 0.065 0.000 2.406 41 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 41 S C 1.790 176.418 174.600 0.047 0.000 1.020 41 S CA 0.925 59.164 58.200 0.065 0.000 0.965 41 S CB -0.634 62.598 63.200 0.055 0.000 0.798 41 S HN 0.593 nan 8.310 nan 0.000 0.488 42 R N 0.830 121.351 120.500 0.036 0.000 2.276 42 R HA -0.119 4.221 4.340 -0.000 0.000 0.243 42 R C 1.108 177.422 176.300 0.023 0.000 1.161 42 R CA 1.258 57.374 56.100 0.025 0.000 1.007 42 R CB -0.477 29.836 30.300 0.021 0.000 0.867 42 R HN 0.345 nan 8.270 nan 0.000 0.472 43 I N 1.020 121.608 120.570 0.029 0.000 3.393 43 I HA -0.068 4.102 4.170 -0.000 0.000 0.250 43 I C 2.535 178.665 176.117 0.021 0.000 1.122 43 I CA 1.364 62.676 61.300 0.020 0.000 1.484 43 I CB -1.506 36.505 38.000 0.018 0.000 1.468 43 I HN 0.245 nan 8.210 nan 0.000 0.461 44 T N -0.057 114.522 114.554 0.042 0.000 2.822 44 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 44 T C 1.744 176.478 174.700 0.056 0.000 1.064 44 T CA 1.472 63.603 62.100 0.051 0.000 1.131 44 T CB -0.911 68.056 68.868 0.165 0.000 0.858 44 T HN 0.645 nan 8.240 nan 0.000 0.483 45 G N 0.898 109.729 108.800 0.051 0.000 2.186 45 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 45 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 45 G C 0.298 175.226 174.900 0.047 0.000 0.982 45 G CA 0.855 45.977 45.100 0.037 0.000 0.670 45 G HN 1.030 nan 8.290 nan 0.000 0.533 46 T N 0.701 115.309 114.554 0.089 0.000 2.906 46 T HA 0.395 4.745 4.350 -0.000 0.000 0.320 46 T C 1.619 176.341 174.700 0.037 0.000 1.088 46 T CA 0.080 62.237 62.100 0.096 0.000 1.120 46 T CB 0.328 69.305 68.868 0.181 0.000 1.000 46 T HN 0.413 nan 8.240 nan 0.000 0.550 47 R N 2.196 122.681 120.500 -0.024 0.000 3.127 47 R HA 0.175 4.515 4.340 -0.000 0.000 0.290 47 R C 1.658 177.961 176.300 0.005 0.000 1.089 47 R CA 0.486 56.550 56.100 -0.061 0.000 1.188 47 R CB -0.972 29.203 30.300 -0.209 0.000 1.175 47 R HN 0.807 nan 8.270 nan 0.000 0.550 48 A N 0.203 123.027 122.820 0.007 0.000 1.984 48 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 48 A C 2.015 179.643 177.584 0.074 0.000 1.173 48 A CA 1.118 53.177 52.037 0.037 0.000 0.673 48 A CB -0.106 18.908 19.000 0.024 0.000 0.830 48 A HN 0.607 nan 8.150 nan 0.000 0.453 49 K N -1.920 118.549 120.400 0.115 0.000 2.314 49 K HA 0.110 4.429 4.320 -0.000 0.000 0.198 49 K C 1.384 178.152 176.600 0.281 0.000 1.045 49 K CA 0.512 56.907 56.287 0.181 0.000 0.988 49 K CB -0.115 32.513 32.500 0.213 0.000 0.783 49 K HN 0.637 nan 8.250 nan 0.000 0.484 50 Y N -0.172 120.120 120.300 -0.014 0.000 2.301 50 Y HA -0.150 4.400 4.550 -0.000 0.000 0.295 50 Y C 2.437 178.305 175.900 -0.055 0.000 1.119 50 Y CA 0.275 58.353 58.100 -0.036 0.000 1.162 50 Y CB 0.174 38.609 38.460 -0.041 0.000 1.046 50 Y HN 0.101 nan 8.280 nan 0.000 0.538 51 Q N 1.445 121.324 119.800 0.131 0.000 2.118 51 Q HA -0.264 4.076 4.340 -0.000 0.000 0.211 51 Q C 1.902 177.917 176.000 0.025 0.000 0.998 51 Q CA 2.050 57.885 55.803 0.054 0.000 0.872 51 Q CB -0.187 28.590 28.738 0.065 0.000 0.925 51 Q HN 0.321 nan 8.270 nan 0.000 0.414 52 R N -0.361 120.161 120.500 0.038 0.000 2.088 52 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 52 R C 2.496 178.790 176.300 -0.009 0.000 1.136 52 R CA 1.835 57.947 56.100 0.020 0.000 0.926 52 R CB -0.681 29.634 30.300 0.026 0.000 0.837 52 R HN 0.500 nan 8.270 nan 0.000 0.429 53 Q N 0.728 120.506 119.800 -0.037 0.000 2.029 53 Q HA -0.240 4.100 4.340 -0.000 0.000 0.209 53 Q C 2.235 178.181 176.000 -0.090 0.000 0.999 53 Q CA 1.572 57.320 55.803 -0.092 0.000 0.857 53 Q CB -0.508 28.101 28.738 -0.216 0.000 0.926 53 Q HN 0.147 nan 8.270 nan 0.000 0.415 54 L N 0.821 121.973 121.223 -0.118 0.000 2.012 54 L HA -0.345 3.995 4.340 -0.000 0.000 0.236 54 L C 2.332 179.155 176.870 -0.077 0.000 1.099 54 L CA 2.617 57.365 54.840 -0.154 0.000 0.821 54 L CB -1.389 40.542 42.059 -0.213 0.000 0.918 54 L HN 0.295 nan 8.230 nan 0.000 0.445 55 A N -0.914 121.885 122.820 -0.035 0.000 1.873 55 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 55 A C 2.472 180.072 177.584 0.027 0.000 1.193 55 A CA 2.432 54.475 52.037 0.009 0.000 0.629 55 A CB -0.814 18.202 19.000 0.026 0.000 0.826 55 A HN 0.592 nan 8.150 nan 0.000 0.447 56 R N -0.437 120.074 120.500 0.018 0.000 2.140 56 R HA -0.217 4.123 4.340 -0.000 0.000 0.250 56 R C 1.818 178.147 176.300 0.048 0.000 1.150 56 R CA 1.979 58.098 56.100 0.030 0.000 0.966 56 R CB -0.384 29.921 30.300 0.008 0.000 0.869 56 R HN 0.474 nan 8.270 nan 0.000 0.445 57 A N -0.643 122.203 122.820 0.043 0.000 2.308 57 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 57 A C 1.630 179.271 177.584 0.094 0.000 1.216 57 A CA -0.114 51.983 52.037 0.100 0.000 0.864 57 A CB 0.115 19.180 19.000 0.108 0.000 0.902 57 A HN 0.339 nan 8.150 nan 0.000 0.499 58 I N -0.983 119.618 120.570 0.051 0.000 2.556 58 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 58 I C 2.218 178.352 176.117 0.029 0.000 1.105 58 I CA 0.676 61.998 61.300 0.038 0.000 1.436 58 I CB -0.192 37.825 38.000 0.028 0.000 1.139 58 I HN 0.121 nan 8.210 nan 0.000 0.438 59 K N 0.999 121.439 120.400 0.067 0.000 1.991 59 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 59 K C 2.235 178.937 176.600 0.169 0.000 1.049 59 K CA 1.667 58.025 56.287 0.117 0.000 0.932 59 K CB -0.295 32.344 32.500 0.231 0.000 0.717 59 K HN 0.034 nan 8.250 nan 0.000 0.441 60 R N 0.439 121.037 120.500 0.162 0.000 2.159 60 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 60 R C 2.142 178.431 176.300 -0.018 0.000 1.144 60 R CA 2.124 58.263 56.100 0.065 0.000 0.961 60 R CB -0.407 29.856 30.300 -0.061 0.000 0.877 60 R HN 0.346 nan 8.270 nan 0.000 0.444 61 A N -0.260 122.560 122.820 0.001 0.000 2.067 61 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 61 A C 1.962 179.494 177.584 -0.087 0.000 1.156 61 A CA 0.870 52.913 52.037 0.010 0.000 0.683 61 A CB -0.214 18.856 19.000 0.116 0.000 0.808 61 A HN 0.290 nan 8.150 nan 0.000 0.455 62 R N -1.534 118.850 120.500 -0.193 0.000 2.075 62 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 62 R C 1.098 177.094 176.300 -0.505 0.000 1.126 62 R CA 1.495 57.274 56.100 -0.536 0.000 0.963 62 R CB -0.393 29.427 30.300 -0.801 0.000 0.858 62 R HN 0.641 nan 8.270 nan 0.000 0.435 63 Y N 0.101 120.362 120.300 -0.065 0.000 2.619 63 Y HA 0.024 4.574 4.550 -0.000 0.000 0.308 63 Y C 1.349 177.229 175.900 -0.035 0.000 1.192 63 Y CA 0.557 58.681 58.100 0.040 0.000 1.319 63 Y CB 0.142 38.639 38.460 0.061 0.000 1.030 63 Y HN 0.009 nan 8.280 nan 0.000 0.517 64 L N -1.678 119.556 121.223 0.017 0.000 3.069 64 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 64 L C 1.105 177.962 176.870 -0.023 0.000 1.201 64 L CA -0.058 54.784 54.840 0.003 0.000 1.015 64 L CB 0.294 42.345 42.059 -0.012 0.000 1.371 64 L HN 0.010 nan 8.230 nan 0.000 0.574 65 S N 0.315 115.968 115.700 -0.078 0.000 3.581 65 S HA -0.190 4.280 4.470 -0.000 0.000 0.354 65 S C 1.074 175.637 174.600 -0.063 0.000 1.059 65 S CA 0.538 58.682 58.200 -0.092 0.000 1.060 65 S CB -0.917 62.253 63.200 -0.050 0.000 0.908 65 S HN 0.448 nan 8.310 nan 0.000 0.475 66 L N -0.683 120.506 121.223 -0.057 0.000 2.477 66 L HA 0.371 4.711 4.340 -0.000 0.000 0.220 66 L C 0.871 177.713 176.870 -0.046 0.000 1.106 66 L CA 0.645 55.474 54.840 -0.019 0.000 0.851 66 L CB 0.088 42.170 42.059 0.039 0.000 0.994 66 L HN 0.381 nan 8.230 nan 0.000 0.462 67 L N -1.165 119.991 121.223 -0.112 0.000 2.409 67 L HA 0.486 4.826 4.340 -0.000 0.000 0.255 67 L C -2.579 174.163 176.870 -0.214 0.000 1.027 67 L CA -1.726 53.037 54.840 -0.129 0.000 0.834 67 L CB 2.571 44.553 42.059 -0.128 0.000 1.426 67 L HN -0.260 nan 8.230 nan 0.000 0.411 68 P HA 0.330 nan 4.420 nan 0.000 0.284 68 P C -0.556 176.624 177.300 -0.200 0.000 1.258 68 P CA -0.284 62.724 63.100 -0.152 0.000 0.824 68 P CB 0.891 32.574 31.700 -0.028 0.000 1.038 69 Y N -0.936 119.344 120.300 -0.033 0.000 2.190 69 Y HA 0.014 4.564 4.550 -0.000 0.000 0.290 69 Y C 1.722 177.603 175.900 -0.031 0.000 1.115 69 Y CA 0.912 58.979 58.100 -0.054 0.000 1.107 69 Y CB -0.316 38.102 38.460 -0.069 0.000 1.033 69 Y HN 0.254 nan 8.280 nan 0.000 0.502 70 T N 0.880 115.537 114.554 0.172 0.000 2.909 70 T HA 0.027 4.377 4.350 -0.000 0.000 0.289 70 T C 0.254 174.959 174.700 0.008 0.000 1.005 70 T CA -0.803 61.330 62.100 0.055 0.000 1.084 70 T CB 0.654 69.521 68.868 -0.001 0.000 0.975 70 T HN 0.374 nan 8.240 nan 0.000 0.509 71 D N 3.637 124.028 120.400 -0.015 0.000 2.663 71 D HA 0.055 4.694 4.640 -0.000 0.000 0.243 71 D C 0.792 177.057 176.300 -0.057 0.000 1.218 71 D CA -0.351 53.636 54.000 -0.022 0.000 0.846 71 D CB 0.117 40.908 40.800 -0.014 0.000 1.014 71 D HN 0.348 nan 8.370 nan 0.000 0.476 72 R N -0.223 120.202 120.500 -0.126 0.000 2.446 72 R HA 0.155 4.495 4.340 -0.000 0.000 0.254 72 R C 0.220 176.338 176.300 -0.304 0.000 0.918 72 R CA -0.100 55.862 56.100 -0.231 0.000 1.069 72 R CB 0.309 30.414 30.300 -0.325 0.000 1.194 72 R HN 0.329 nan 8.270 nan 0.000 0.534 73 H N 0.000 119.077 119.070 0.012 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.052 56.048 0.007 0.000 1.023 73 H CB 0.000 29.769 29.762 0.011 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496