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 3ofb_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.218 176.117 0.168 0.000 1.063 3 I CA 0.000 61.392 61.300 0.154 0.000 1.566 3 I CB 0.000 38.130 38.000 0.216 0.000 1.214 4 K N 2.738 123.193 120.400 0.091 0.000 4.609 4 K HA -0.109 4.211 4.320 -0.000 0.000 0.563 4 K C -1.327 175.281 176.600 0.015 0.000 1.612 4 K CA 0.672 56.991 56.287 0.054 0.000 1.197 4 K CB -1.155 31.377 32.500 0.053 0.000 1.866 4 K HN 0.307 nan 8.250 nan 0.000 0.266 5 V N 3.658 123.568 119.914 -0.007 0.000 2.760 5 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 5 V C 0.881 176.967 176.094 -0.013 0.000 1.077 5 V CA -0.927 61.348 62.300 -0.041 0.000 0.910 5 V CB 1.869 33.661 31.823 -0.051 0.000 1.008 5 V HN 0.857 nan 8.190 nan 0.000 0.424 6 R N 1.009 121.502 120.500 -0.011 0.000 2.207 6 R HA 0.389 4.729 4.340 -0.000 0.000 0.180 6 R C -0.550 175.763 176.300 0.023 0.000 1.445 6 R CA -0.227 55.874 56.100 0.001 0.000 1.217 6 R CB 0.211 30.509 30.300 -0.004 0.000 1.135 6 R HN 0.790 nan 8.270 nan 0.000 0.481 7 E N 1.921 122.149 120.200 0.047 0.000 5.041 7 E HA -0.214 4.136 4.350 -0.000 0.000 0.185 7 E C -0.802 175.808 176.600 0.017 0.000 1.775 7 E CA 0.039 56.522 56.400 0.137 0.000 1.128 7 E CB -0.688 29.204 29.700 0.319 0.000 1.025 7 E HN 0.274 nan 8.360 nan 0.000 0.332 8 N N 1.843 120.535 118.700 -0.013 0.000 2.188 8 N HA -0.033 4.707 4.740 -0.000 0.000 0.253 8 N C -0.048 175.279 175.510 -0.305 0.000 1.260 8 N CA 1.320 54.302 53.050 -0.113 0.000 0.915 8 N CB 0.374 38.833 38.487 -0.047 0.000 0.976 8 N HN 0.497 nan 8.380 nan 0.000 0.424 9 E N -2.039 118.029 120.200 -0.220 0.000 5.660 9 E HA -0.194 4.156 4.350 -0.000 0.000 0.182 9 E C -2.546 173.757 176.600 -0.495 0.000 1.497 9 E CA 0.981 57.222 56.400 -0.265 0.000 2.554 9 E CB -1.338 28.306 29.700 -0.093 0.000 1.999 9 E HN 0.573 nan 8.360 nan 0.000 0.440 10 P HA 0.655 nan 4.420 nan 0.000 0.307 10 P C -1.279 175.839 177.300 -0.302 0.000 1.412 10 P CA -0.505 62.369 63.100 -0.376 0.000 0.985 10 P CB 0.603 32.222 31.700 -0.134 0.000 1.098 11 F N -1.447 118.496 119.950 -0.012 0.000 2.892 11 F HA 0.294 4.821 4.527 -0.000 0.000 0.334 11 F C -1.935 173.857 175.800 -0.013 0.000 1.131 11 F CA -1.315 56.678 58.000 -0.012 0.000 0.896 11 F CB -0.050 38.942 39.000 -0.014 0.000 1.396 11 F HN 0.206 nan 8.300 nan 0.000 0.458 12 D N 1.638 122.228 120.400 0.316 0.000 2.795 12 D HA 0.403 5.043 4.640 -0.000 0.000 0.335 12 D C -1.444 174.949 176.300 0.154 0.000 1.262 12 D CA -0.194 53.934 54.000 0.214 0.000 0.885 12 D CB 1.182 42.040 40.800 0.098 0.000 1.047 12 D HN 0.773 nan 8.370 nan 0.000 0.500 13 V N 1.758 121.769 119.914 0.162 0.000 2.364 13 V HA 0.641 4.761 4.120 -0.000 0.000 0.272 13 V C 1.121 177.225 176.094 0.017 0.000 1.036 13 V CA 0.052 62.352 62.300 0.000 0.000 0.880 13 V CB 0.769 32.487 31.823 -0.175 0.000 0.991 13 V HN 0.421 nan 8.190 nan 0.000 0.460 14 A N 6.918 129.745 122.820 0.011 0.000 1.929 14 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 14 A C 1.191 178.767 177.584 -0.013 0.000 1.176 14 A CA 0.937 52.981 52.037 0.011 0.000 0.628 14 A CB -0.781 18.227 19.000 0.013 0.000 0.816 14 A HN 2.117 nan 8.150 nan 0.000 0.444 15 L N -1.522 119.684 121.223 -0.028 0.000 4.301 15 L HA -0.164 4.176 4.340 -0.000 0.000 0.563 15 L C -0.237 176.619 176.870 -0.024 0.000 1.000 15 L CA 0.995 55.813 54.840 -0.037 0.000 0.787 15 L CB -0.717 41.298 42.059 -0.074 0.000 0.567 15 L HN 0.234 nan 8.230 nan 0.000 1.010 16 R N 2.368 122.871 120.500 0.005 0.000 2.989 16 R HA 0.363 4.703 4.340 -0.000 0.000 0.340 16 R C 1.076 177.422 176.300 0.077 0.000 1.205 16 R CA -0.344 55.779 56.100 0.038 0.000 1.235 16 R CB 0.016 30.340 30.300 0.040 0.000 1.394 16 R HN 0.761 nan 8.270 nan 0.000 0.598 17 R N -0.643 119.907 120.500 0.084 0.000 2.193 17 R HA 0.042 4.382 4.340 -0.000 0.000 0.229 17 R C 1.090 177.529 176.300 0.231 0.000 1.110 17 R CA 1.297 57.471 56.100 0.124 0.000 0.988 17 R CB -0.378 29.989 30.300 0.112 0.000 0.871 17 R HN 0.368 nan 8.270 nan 0.000 0.458 18 F N 0.639 120.586 119.950 -0.004 0.000 2.269 18 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 18 F C 1.843 177.641 175.800 -0.003 0.000 1.082 18 F CA 0.545 58.543 58.000 -0.003 0.000 1.360 18 F CB 0.170 39.169 39.000 -0.000 0.000 1.041 18 F HN -0.060 nan 8.300 nan 0.000 0.512 19 K N 0.346 120.837 120.400 0.151 0.000 2.025 19 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 19 K C 1.701 178.319 176.600 0.029 0.000 1.049 19 K CA 1.020 57.345 56.287 0.063 0.000 0.933 19 K CB -0.573 31.959 32.500 0.054 0.000 0.714 19 K HN 0.145 nan 8.250 nan 0.000 0.438 20 R N 0.481 121.008 120.500 0.044 0.000 2.339 20 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 20 R C 1.816 178.120 176.300 0.007 0.000 1.018 20 R CA 0.410 56.524 56.100 0.024 0.000 1.036 20 R CB -0.648 29.671 30.300 0.033 0.000 0.899 20 R HN 0.120 nan 8.270 nan 0.000 0.473 21 S N -1.355 114.337 115.700 -0.013 0.000 2.506 21 S HA 0.136 4.606 4.470 -0.000 0.000 0.219 21 S C 0.856 175.374 174.600 -0.136 0.000 1.031 21 S CA -0.075 58.078 58.200 -0.079 0.000 0.911 21 S CB 0.312 63.437 63.200 -0.126 0.000 0.812 21 S HN 0.379 nan 8.310 nan 0.000 0.497 22 C N -0.050 119.176 119.300 -0.124 0.000 4.239 22 C HA 0.472 4.932 4.460 -0.000 0.000 0.179 22 C C 1.566 176.515 174.990 -0.068 0.000 3.668 22 C CA -0.631 58.313 59.018 -0.122 0.000 1.689 22 C CB -0.424 27.205 27.740 -0.185 0.000 4.158 22 C HN 0.478 nan 8.230 nan 0.000 0.461 23 E N 1.241 121.406 120.200 -0.059 0.000 2.010 23 E HA -0.099 4.251 4.350 -0.000 0.000 0.246 23 E C 0.417 177.003 176.600 -0.024 0.000 0.885 23 E CA 1.844 58.222 56.400 -0.036 0.000 1.195 23 E CB -0.241 29.443 29.700 -0.027 0.000 0.821 23 E HN 0.477 nan 8.360 nan 0.000 0.605 24 K N -1.189 119.204 120.400 -0.011 0.000 1.682 24 K HA -0.338 3.982 4.320 -0.000 0.000 0.585 24 K C 0.615 177.208 176.600 -0.012 0.000 1.828 24 K CA 1.413 57.698 56.287 -0.004 0.000 0.967 24 K CB -1.286 31.215 32.500 0.002 0.000 1.624 24 K HN 0.375 nan 8.250 nan 0.000 0.656 25 A N 0.219 123.034 122.820 -0.009 0.000 1.958 25 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 25 A C 2.337 179.910 177.584 -0.019 0.000 1.178 25 A CA 3.276 55.306 52.037 -0.013 0.000 0.642 25 A CB -1.614 17.382 19.000 -0.008 0.000 0.816 25 A HN 1.227 nan 8.150 nan 0.000 0.453 26 G N -0.422 108.368 108.800 -0.017 0.000 2.839 26 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 26 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 26 G C 1.284 176.166 174.900 -0.031 0.000 1.271 26 G CA 2.150 47.237 45.100 -0.021 0.000 0.789 26 G HN 0.799 nan 8.290 nan 0.000 0.659 27 V N 0.857 120.750 119.914 -0.034 0.000 3.630 27 V HA 0.283 4.403 4.120 -0.000 0.000 0.273 27 V C 2.013 178.079 176.094 -0.046 0.000 1.248 27 V CA 0.791 63.066 62.300 -0.041 0.000 1.170 27 V CB -0.004 31.795 31.823 -0.040 0.000 0.899 27 V HN 0.386 nan 8.190 nan 0.000 0.457 28 L N -0.101 121.097 121.223 -0.041 0.000 2.515 28 L HA 0.316 4.656 4.340 -0.000 0.000 0.202 28 L C 2.542 179.381 176.870 -0.051 0.000 1.056 28 L CA 1.148 55.962 54.840 -0.043 0.000 0.847 28 L CB -0.203 41.837 42.059 -0.030 0.000 1.131 28 L HN 0.231 nan 8.230 nan 0.000 0.484 29 A N 0.323 123.117 122.820 -0.043 0.000 1.892 29 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 29 A C 1.847 179.384 177.584 -0.079 0.000 1.188 29 A CA 2.131 54.141 52.037 -0.046 0.000 0.631 29 A CB -0.754 18.229 19.000 -0.029 0.000 0.822 29 A HN 0.571 nan 8.150 nan 0.000 0.447 30 E N -0.640 119.507 120.200 -0.088 0.000 2.041 30 E HA -0.260 4.090 4.350 -0.000 0.000 0.227 30 E C 2.011 178.492 176.600 -0.199 0.000 1.039 30 E CA 2.227 58.541 56.400 -0.144 0.000 0.904 30 E CB -0.578 29.056 29.700 -0.111 0.000 0.808 30 E HN 0.397 nan 8.360 nan 0.000 0.510 31 V N 0.630 120.454 119.914 -0.150 0.000 2.221 31 V HA -0.358 3.762 4.120 -0.000 0.000 0.244 31 V C 2.231 178.244 176.094 -0.135 0.000 1.043 31 V CA 2.023 64.235 62.300 -0.146 0.000 0.996 31 V CB -0.888 30.877 31.823 -0.097 0.000 0.636 31 V HN 0.458 nan 8.190 nan 0.000 0.454 32 R N 0.493 120.938 120.500 -0.091 0.000 2.547 32 R HA -0.302 4.038 4.340 -0.000 0.000 0.238 32 R C 1.255 177.514 176.300 -0.068 0.000 0.765 32 R CA 2.687 58.746 56.100 -0.068 0.000 0.190 32 R CB -0.787 29.478 30.300 -0.058 0.000 0.584 32 R HN 0.587 nan 8.270 nan 0.000 0.225 33 R N 0.983 121.433 120.500 -0.083 0.000 2.494 33 R HA 0.298 4.638 4.340 -0.000 0.000 0.305 33 R C -0.742 175.508 176.300 -0.084 0.000 0.959 33 R CA -0.039 56.025 56.100 -0.059 0.000 0.864 33 R CB 1.010 31.295 30.300 -0.025 0.000 1.159 33 R HN 0.468 nan 8.270 nan 0.000 0.446 34 R N 2.650 123.125 120.500 -0.041 0.000 1.113 34 R HA -0.230 4.110 4.340 -0.000 0.000 0.421 34 R C -0.292 175.994 176.300 -0.023 0.000 1.359 34 R CA 0.944 57.045 56.100 0.002 0.000 1.299 34 R CB -0.082 30.265 30.300 0.078 0.000 3.643 34 R HN 0.948 nan 8.270 nan 0.000 0.496 35 E N 2.137 122.361 120.200 0.040 0.000 2.886 35 E HA -0.132 4.218 4.350 -0.000 0.000 0.297 35 E C 0.203 177.007 176.600 0.340 0.000 1.456 35 E CA 2.307 58.771 56.400 0.108 0.000 1.540 35 E CB 0.004 29.787 29.700 0.138 0.000 0.943 35 E HN 0.426 nan 8.360 nan 0.000 0.461 36 F N -3.751 116.232 119.950 0.056 0.000 1.816 36 F HA -0.026 4.501 4.527 -0.000 0.000 0.242 36 F C 0.456 176.360 175.800 0.174 0.000 1.274 36 F CA 0.019 58.065 58.000 0.077 0.000 1.218 36 F CB -0.092 38.931 39.000 0.039 0.000 2.085 36 F HN 0.566 nan 8.300 nan 0.000 0.106 37 Y N 0.637 121.062 120.300 0.208 0.000 4.174 37 Y HA -0.355 4.195 4.550 -0.000 0.000 0.342 37 Y C 0.664 176.590 175.900 0.044 0.000 1.178 37 Y CA 1.304 59.460 58.100 0.094 0.000 1.879 37 Y CB -0.357 38.143 38.460 0.067 0.000 0.896 37 Y HN 0.442 nan 8.280 nan 0.000 0.429 38 E N -0.922 119.388 120.200 0.182 0.000 2.101 38 E HA -0.010 4.340 4.350 -0.000 0.000 0.121 38 E C 0.563 177.140 176.600 -0.038 0.000 0.753 38 E CA 0.676 57.107 56.400 0.052 0.000 1.358 38 E CB -0.496 29.202 29.700 -0.005 0.000 1.965 38 E HN 0.541 nan 8.360 nan 0.000 0.515 39 K N 1.574 121.910 120.400 -0.107 0.000 2.352 39 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 39 K C -1.137 175.222 176.600 -0.402 0.000 1.038 39 K CA 0.430 56.544 56.287 -0.289 0.000 1.023 39 K CB 0.257 32.501 32.500 -0.427 0.000 0.840 39 K HN -0.023 nan 8.250 nan 0.000 0.519 40 P HA 0.071 nan 4.420 nan 0.000 0.251 40 P C 0.440 177.755 177.300 0.025 0.000 1.223 40 P CA 0.709 63.805 63.100 -0.006 0.000 0.796 40 P CB 0.621 32.528 31.700 0.345 0.000 1.068 41 T N 0.172 114.728 114.554 0.003 0.000 2.809 41 T HA -0.087 4.263 4.350 -0.000 0.000 0.260 41 T C 1.995 176.688 174.700 -0.010 0.000 1.039 41 T CA 2.411 64.518 62.100 0.012 0.000 1.141 41 T CB -1.082 67.795 68.868 0.015 0.000 0.869 41 T HN 0.302 nan 8.240 nan 0.000 0.437 42 T N 0.333 114.864 114.554 -0.038 0.000 2.904 42 T HA -0.000 4.350 4.350 -0.000 0.000 0.267 42 T C 1.781 176.458 174.700 -0.037 0.000 1.059 42 T CA 1.166 63.242 62.100 -0.040 0.000 1.137 42 T CB -0.167 68.668 68.868 -0.055 0.000 0.879 42 T HN 0.268 nan 8.240 nan 0.000 0.467 43 E N 1.432 121.600 120.200 -0.053 0.000 1.998 43 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 43 E C 2.407 179.009 176.600 0.003 0.000 1.003 43 E CA 1.137 57.516 56.400 -0.035 0.000 0.829 43 E CB -0.217 29.455 29.700 -0.047 0.000 0.777 43 E HN 0.351 nan 8.360 nan 0.000 0.460 44 R N 0.614 121.128 120.500 0.023 0.000 2.193 44 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 44 R C 1.720 178.030 176.300 0.017 0.000 1.110 44 R CA 1.332 57.451 56.100 0.030 0.000 0.988 44 R CB -0.059 30.268 30.300 0.046 0.000 0.871 44 R HN 0.009 nan 8.270 nan 0.000 0.458 45 K N -0.647 119.759 120.400 0.010 0.000 2.426 45 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 45 K C 1.101 177.701 176.600 0.000 0.000 1.028 45 K CA 0.154 56.444 56.287 0.005 0.000 1.047 45 K CB 0.313 32.815 32.500 0.003 0.000 0.821 45 K HN 0.007 nan 8.250 nan 0.000 0.513 46 R N -0.737 119.762 120.500 -0.002 0.000 2.254 46 R HA 0.146 4.486 4.340 -0.000 0.000 0.195 46 R C 1.652 177.953 176.300 0.002 0.000 0.957 46 R CA 0.542 56.640 56.100 -0.003 0.000 1.024 46 R CB 0.275 30.570 30.300 -0.009 0.000 0.952 46 R HN 0.085 nan 8.270 nan 0.000 0.484 47 A N 1.517 124.341 122.820 0.006 0.000 2.168 47 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 47 A C 2.105 179.693 177.584 0.008 0.000 1.152 47 A CA 0.957 53.000 52.037 0.010 0.000 0.716 47 A CB -0.236 18.774 19.000 0.016 0.000 0.794 47 A HN 0.211 nan 8.150 nan 0.000 0.465 48 K N 0.379 120.783 120.400 0.006 0.000 1.985 48 K HA -0.080 4.240 4.320 -0.000 0.000 0.210 48 K C 2.015 178.617 176.600 0.003 0.000 1.047 48 K CA 1.356 57.646 56.287 0.005 0.000 0.932 48 K CB -0.473 32.029 32.500 0.004 0.000 0.716 48 K HN 0.264 nan 8.250 nan 0.000 0.439 49 A N 0.744 123.565 122.820 0.002 0.000 2.139 49 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 49 A C 2.045 179.630 177.584 0.002 0.000 1.159 49 A CA 2.031 54.069 52.037 0.001 0.000 0.662 49 A CB -0.465 18.535 19.000 -0.001 0.000 0.796 49 A HN 0.452 nan 8.150 nan 0.000 0.463 50 S N -0.450 115.251 115.700 0.003 0.000 2.327 50 S HA 0.203 4.673 4.470 -0.000 0.000 0.213 50 S C 1.739 176.341 174.600 0.003 0.000 1.032 50 S CA 0.584 58.786 58.200 0.003 0.000 0.960 50 S CB -0.337 62.866 63.200 0.005 0.000 0.900 50 S HN 0.766 nan 8.310 nan 0.000 0.469 51 A N 1.185 124.007 122.820 0.004 0.000 2.604 51 A HA 0.313 4.633 4.320 -0.000 0.000 0.248 51 A C 1.009 178.595 177.584 0.003 0.000 1.466 51 A CA 0.015 52.054 52.037 0.004 0.000 1.222 51 A CB -0.562 18.441 19.000 0.005 0.000 0.945 51 A HN 0.301 nan 8.150 nan 0.000 0.600 52 V N -1.195 118.721 119.914 0.002 0.000 3.578 52 V HA 0.154 4.274 4.120 -0.000 0.000 0.290 52 V C 0.898 176.993 176.094 0.002 0.000 1.376 52 V CA 0.452 62.754 62.300 0.002 0.000 1.083 52 V CB -0.467 31.357 31.823 0.001 0.000 0.911 52 V HN 0.561 nan 8.190 nan 0.000 0.433 53 K N 0.000 120.401 120.400 0.002 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.002 0.000 0.838 53 K CB 0.000 32.501 32.500 0.002 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543