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 2eqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKQ RCRAPACDHF GNAKCNGYCN ECFQFKQMYG SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 2.869 118.572 115.700 0.005 0.000 2.439 2 S HA 0.087 4.559 4.470 0.004 0.000 0.282 2 S C 0.314 174.916 174.600 0.003 0.000 1.170 2 S CA 0.152 58.355 58.200 0.004 0.000 1.054 2 S CB 0.802 64.004 63.200 0.004 0.000 0.956 2 S HN 0.049 8.362 8.310 0.005 0.000 0.490 3 S N 3.584 119.286 115.700 0.003 0.000 3.425 3 S HA -0.340 4.132 4.470 0.003 0.000 0.377 3 S C -0.316 174.286 174.600 0.003 0.000 0.989 3 S CA 0.850 59.052 58.200 0.003 0.000 1.183 3 S CB -0.461 62.741 63.200 0.002 0.000 0.908 3 S HN 0.701 9.013 8.310 0.003 0.000 0.472 4 G N -0.665 108.137 108.800 0.003 0.000 2.402 4 G HA2 -0.309 3.653 3.960 0.004 0.000 0.206 4 G HA3 -0.309 3.653 3.960 0.003 0.000 0.206 4 G C -0.987 173.915 174.900 0.004 0.000 0.637 4 G CA 0.218 45.320 45.100 0.004 0.000 0.974 4 G HN -0.199 8.079 8.290 0.004 0.014 0.308 5 S N 1.587 117.289 115.700 0.004 0.000 2.616 5 S HA 0.189 4.661 4.470 0.004 0.000 0.277 5 S C 0.603 175.206 174.600 0.005 0.000 1.234 5 S CA -0.123 58.080 58.200 0.005 0.000 1.028 5 S CB 1.622 64.826 63.200 0.005 0.000 0.988 5 S HN -0.093 8.220 8.310 0.005 0.000 0.522 6 S N 1.661 117.364 115.700 0.005 0.000 2.586 6 S HA 0.193 4.667 4.470 0.006 0.000 0.274 6 S C -0.400 174.205 174.600 0.009 0.000 1.281 6 S CA 0.088 58.291 58.200 0.006 0.000 1.035 6 S CB 0.768 63.971 63.200 0.005 0.000 0.962 6 S HN 0.093 8.406 8.310 0.004 0.000 0.512 7 G N 1.629 110.435 108.800 0.011 0.000 2.429 7 G HA2 -0.013 3.958 3.960 0.018 0.000 0.300 7 G HA3 -0.013 3.957 3.960 0.018 0.000 0.300 7 G C -3.058 171.854 174.900 0.019 0.000 1.598 7 G CA -0.484 44.626 45.100 0.017 0.000 0.863 7 G HN 0.134 8.430 8.290 0.009 0.000 0.614 8 P HA 0.168 4.602 4.420 0.023 0.000 0.272 8 P C -0.382 176.932 177.300 0.024 0.000 1.223 8 P CA -0.633 62.487 63.100 0.033 0.000 0.784 8 P CB 1.501 33.237 31.700 0.059 0.000 0.923 9 K N 1.048 121.452 120.400 0.006 0.000 2.911 9 K HA -0.048 4.260 4.320 -0.019 0.000 0.239 9 K C -0.193 176.378 176.600 -0.048 0.000 1.090 9 K CA -0.120 56.155 56.287 -0.020 0.000 1.225 9 K CB -0.827 31.657 32.500 -0.027 0.000 1.087 9 K HN 0.131 8.386 8.250 0.008 0.000 0.464 10 Q N -0.688 119.096 119.800 -0.027 0.000 2.341 10 Q HA 0.094 4.317 4.340 -0.195 0.000 0.325 10 Q C -1.201 174.660 176.000 -0.230 0.000 0.920 10 Q CA -0.957 54.775 55.803 -0.119 0.000 1.065 10 Q CB 0.559 29.343 28.738 0.076 0.000 1.218 10 Q HN -0.743 7.422 8.270 0.025 0.119 0.434 11 R N -1.158 119.254 120.500 -0.147 0.000 2.803 11 R HA 0.190 4.461 4.340 -0.116 0.000 0.276 11 R C -0.909 175.319 176.300 -0.120 0.000 0.978 11 R CA -1.559 54.483 56.100 -0.097 0.000 0.939 11 R CB 2.659 32.965 30.300 0.009 0.000 1.179 11 R HN -0.402 7.725 8.270 -0.113 0.076 0.472 12 C N 2.251 121.515 119.300 -0.060 0.000 2.354 12 C HA -0.167 4.243 4.460 -0.084 0.000 0.388 12 C C 1.467 176.416 174.990 -0.068 0.000 1.441 12 C CA 1.136 60.135 59.018 -0.032 0.000 1.562 12 C CB 0.408 28.202 27.740 0.090 0.000 2.552 12 C HN 0.332 8.559 8.230 -0.006 0.000 0.583 13 R N 8.057 128.435 120.500 -0.202 0.000 3.732 13 R HA -0.019 4.226 4.340 -0.159 0.000 0.258 13 R C -1.247 175.088 176.300 0.057 0.000 1.661 13 R CA 0.467 56.414 56.100 -0.253 0.000 1.424 13 R CB -1.421 28.457 30.300 -0.703 0.000 1.308 13 R HN 0.530 8.611 8.270 -0.313 0.000 0.634 14 A N -0.282 122.621 122.820 0.139 0.000 2.365 14 A HA 0.502 4.953 4.320 0.217 0.000 0.318 14 A C -1.701 175.935 177.584 0.087 0.000 1.091 14 A CA -3.100 49.042 52.037 0.174 0.000 0.763 14 A CB 1.694 20.805 19.000 0.186 0.000 1.248 14 A HN -0.580 7.503 8.150 0.086 0.118 0.442 15 P HA -0.169 4.275 4.420 0.039 0.000 0.226 15 P C -0.979 176.342 177.300 0.035 0.000 1.153 15 P CA 1.422 64.548 63.100 0.043 0.000 0.777 15 P CB 0.168 31.890 31.700 0.037 0.000 0.794 16 A N -2.121 120.719 122.820 0.033 0.000 3.105 16 A HA 0.117 4.453 4.320 0.027 0.000 0.297 16 A C -1.601 176.002 177.584 0.031 0.000 0.977 16 A CA -0.597 51.452 52.037 0.021 0.000 1.020 16 A CB 0.121 19.117 19.000 -0.007 0.000 1.098 16 A HN -0.270 7.855 8.150 0.038 0.048 0.497 17 C N 1.818 121.159 119.300 0.068 0.000 2.887 17 C HA 0.220 4.758 4.460 0.130 0.000 0.379 17 C C -1.628 173.464 174.990 0.170 0.000 1.064 17 C CA -0.566 58.521 59.018 0.115 0.000 1.282 17 C CB 2.165 29.952 27.740 0.078 0.000 1.749 17 C HN -0.159 8.111 8.230 0.068 0.000 0.489 18 D N 3.418 123.967 120.400 0.249 0.000 2.894 18 D HA 0.068 4.772 4.640 0.108 0.000 0.248 18 D C -1.987 174.384 176.300 0.117 0.000 1.291 18 D CA -0.210 53.877 54.000 0.144 0.000 0.840 18 D CB -0.517 40.319 40.800 0.060 0.000 1.044 18 D HN 0.174 8.744 8.370 0.333 0.000 0.484 19 H N -2.026 117.084 119.070 0.067 0.000 2.616 19 H HA 0.166 4.789 4.556 0.112 0.000 0.353 19 H C -1.440 173.965 175.328 0.129 0.000 1.170 19 H CA -1.379 54.729 56.048 0.101 0.000 1.212 19 H CB 3.238 33.053 29.762 0.087 0.000 1.653 19 H HN -0.661 7.748 8.280 0.360 0.087 0.537 20 F N 1.934 121.951 119.950 0.112 0.000 2.541 20 F HA 0.027 4.580 4.527 0.042 0.000 0.378 20 F C 0.197 176.040 175.800 0.071 0.000 1.068 20 F CA 1.044 59.082 58.000 0.062 0.000 1.199 20 F CB 0.803 39.822 39.000 0.032 0.000 1.091 20 F HN 0.409 8.929 8.300 0.367 0.000 0.555 21 G N 4.888 113.461 108.800 -0.377 0.000 2.574 21 G HA2 0.051 3.977 3.960 -0.057 0.000 0.248 21 G HA3 0.051 4.105 3.960 -0.231 -0.233 0.248 21 G C -2.096 172.614 174.900 -0.318 0.000 1.422 21 G CA -0.657 44.298 45.100 -0.241 0.000 1.051 21 G HN 0.103 8.037 8.290 -0.593 0.000 0.560 22 N N -3.556 115.020 118.700 -0.208 0.000 2.647 22 N HA 0.008 4.632 4.740 -0.193 0.000 0.259 22 N C -0.322 175.107 175.510 -0.135 0.000 1.098 22 N CA 0.328 53.285 53.050 -0.156 0.000 0.984 22 N CB 2.646 41.091 38.487 -0.071 0.000 1.683 22 N HN -0.463 7.705 8.380 -0.165 0.114 0.501 23 A N 4.795 127.546 122.820 -0.115 0.000 1.884 23 A HA -0.283 3.976 4.320 -0.101 0.000 0.219 23 A C 1.371 178.899 177.584 -0.094 0.000 1.197 23 A CA 3.109 55.090 52.037 -0.093 0.000 0.637 23 A CB -0.153 18.808 19.000 -0.066 0.000 0.827 23 A HN 0.568 8.655 8.150 -0.105 0.000 0.450 24 K N -2.599 117.737 120.400 -0.107 0.000 2.077 24 K HA -0.291 3.963 4.320 -0.110 0.000 0.213 24 K C 2.070 178.512 176.600 -0.263 0.000 1.051 24 K CA 2.758 58.955 56.287 -0.151 0.000 0.929 24 K CB -0.388 32.018 32.500 -0.157 0.000 0.715 24 K HN 0.308 8.504 8.250 -0.090 0.000 0.451 25 C N 0.033 119.149 119.300 -0.306 0.000 2.289 25 C HA 0.018 3.860 4.460 -1.030 0.000 0.391 25 C C -1.424 173.578 174.990 0.019 0.000 1.304 25 C CA -0.809 57.953 59.018 -0.425 0.000 1.679 25 C CB -2.193 25.367 27.740 -0.300 0.000 1.885 25 C HN -0.408 7.688 8.230 -0.221 0.001 0.587 26 N N -1.122 117.595 118.700 0.029 0.000 2.710 26 N HA -0.409 4.385 4.740 0.048 -0.025 0.249 26 N C 0.381 175.881 175.510 -0.016 0.000 1.059 26 N CA 1.577 54.695 53.050 0.114 0.000 0.720 26 N CB -2.494 36.187 38.487 0.324 0.000 0.983 26 N HN 0.299 8.522 8.380 -0.055 0.124 0.544 27 G N -4.229 104.506 108.800 -0.109 0.000 2.498 27 G HA2 -0.476 3.368 3.960 -0.214 0.000 0.229 27 G HA3 -0.476 3.274 3.960 -0.349 0.000 0.229 27 G C -0.054 174.704 174.900 -0.237 0.000 1.156 27 G CA 0.664 45.618 45.100 -0.244 0.000 0.680 27 G HN 0.301 8.419 8.290 -0.086 0.120 0.512 28 Y N 2.591 122.889 120.300 -0.003 0.000 2.321 28 Y HA -0.182 4.372 4.550 0.006 0.000 0.353 28 Y C 0.815 176.723 175.900 0.012 0.000 1.276 28 Y CA 1.023 59.139 58.100 0.027 0.000 1.545 28 Y CB 0.313 38.835 38.460 0.103 0.000 1.377 28 Y HN -0.742 7.374 8.280 -0.092 0.109 0.650 29 C N -3.510 115.922 119.300 0.221 0.000 2.364 29 C HA 0.243 4.755 4.460 0.087 0.000 0.356 29 C C 1.258 176.349 174.990 0.169 0.000 1.201 29 C CA -2.066 57.035 59.018 0.137 0.000 2.227 29 C CB 2.402 30.212 27.740 0.116 0.000 2.387 29 C HN 0.012 8.406 8.230 0.274 0.000 0.546 30 N N 3.307 122.084 118.700 0.128 0.000 2.112 30 N HA -0.555 4.302 4.740 0.195 0.000 0.200 30 N C 1.121 176.747 175.510 0.194 0.000 1.011 30 N CA 4.405 57.553 53.050 0.163 0.000 0.891 30 N CB -0.009 38.542 38.487 0.108 0.000 1.060 30 N HN 0.598 9.034 8.380 0.094 0.000 0.478 31 E N -0.454 119.814 120.200 0.112 0.000 2.035 31 E HA -0.390 4.008 4.350 0.079 0.000 0.204 31 E C 2.058 178.723 176.600 0.109 0.000 1.025 31 E CA 3.808 60.250 56.400 0.071 0.000 0.835 31 E CB -0.609 29.071 29.700 -0.032 0.000 0.764 31 E HN 0.106 8.519 8.360 0.085 -0.002 0.457 32 C N -0.093 119.265 119.300 0.097 0.000 2.413 32 C HA -0.272 4.222 4.460 0.055 0.000 0.277 32 C C 2.031 177.110 174.990 0.148 0.000 1.228 32 C CA 4.210 63.286 59.018 0.096 0.000 1.731 32 C CB -1.736 26.050 27.740 0.078 0.000 2.042 32 C HN -0.768 7.509 8.230 0.079 0.000 0.468 33 F N 0.820 120.800 119.950 0.049 0.000 2.063 33 F HA -0.606 3.917 4.527 -0.007 0.000 0.298 33 F C 1.595 177.413 175.800 0.030 0.000 1.109 33 F CA 4.014 62.035 58.000 0.035 0.000 1.212 33 F CB -0.182 38.857 39.000 0.065 0.000 0.973 33 F HN 0.311 8.712 8.300 0.347 0.107 0.480 34 Q N -1.336 118.513 119.800 0.082 0.000 1.975 34 Q HA -0.441 3.799 4.340 -0.168 0.000 0.205 34 Q C 2.531 178.489 176.000 -0.070 0.000 0.990 34 Q CA 3.127 58.909 55.803 -0.035 0.000 0.845 34 Q CB 0.009 28.797 28.738 0.083 0.000 0.913 34 Q HN 0.153 8.584 8.270 0.270 0.000 0.420 35 F N 0.891 120.787 119.950 -0.090 0.000 2.063 35 F HA -0.451 4.047 4.527 -0.048 0.000 0.298 35 F C 0.701 176.432 175.800 -0.114 0.000 1.105 35 F CA 3.320 61.276 58.000 -0.074 0.000 1.215 35 F CB 0.009 38.981 39.000 -0.046 0.000 0.972 35 F HN -0.352 8.081 8.300 0.222 0.000 0.483 36 K N -2.675 117.667 120.400 -0.097 0.000 2.117 36 K HA -0.469 3.722 4.320 -0.216 0.000 0.215 36 K C 1.023 177.392 176.600 -0.385 0.000 1.053 36 K CA 1.969 58.101 56.287 -0.258 0.000 0.935 36 K CB -0.044 32.315 32.500 -0.234 0.000 0.719 36 K HN -0.117 8.224 8.250 0.152 0.000 0.460 37 Q N -1.992 117.583 119.800 -0.374 0.000 2.394 37 Q HA -0.292 3.872 4.340 -0.293 0.000 0.347 37 Q C -0.281 175.543 176.000 -0.294 0.000 1.144 37 Q CA 0.718 56.329 55.803 -0.319 0.000 1.050 37 Q CB 0.364 28.925 28.738 -0.294 0.000 1.188 37 Q HN -0.503 7.444 8.270 -0.379 0.097 0.406 38 M N 1.715 121.189 119.600 -0.211 0.000 2.364 38 M HA -0.248 4.133 4.480 -0.164 0.000 0.342 38 M C -0.209 176.021 176.300 -0.117 0.000 1.601 38 M CA -0.414 54.795 55.300 -0.152 0.000 1.156 38 M CB -1.251 31.286 32.600 -0.104 0.000 1.912 38 M HN 0.052 8.228 8.290 -0.190 0.000 0.460 39 Y N 7.240 127.412 120.300 -0.214 0.000 2.754 39 Y HA -0.291 4.162 4.550 -0.161 0.000 0.349 39 Y C 0.583 176.418 175.900 -0.107 0.000 1.179 39 Y CA 0.989 58.990 58.100 -0.164 0.000 1.538 39 Y CB -0.070 38.292 38.460 -0.163 0.000 1.200 39 Y HN 0.297 8.556 8.280 -0.034 0.000 0.522 40 G N 5.927 114.683 108.800 -0.073 0.000 2.455 40 G HA2 -0.302 3.635 3.960 -0.038 0.000 0.169 40 G HA3 -0.302 3.711 3.960 0.090 0.000 0.169 40 G C -0.550 174.323 174.900 -0.045 0.000 1.074 40 G CA -0.232 44.865 45.100 -0.004 0.000 0.796 40 G HN 0.147 8.262 8.290 -0.292 0.000 0.489 41 S N -0.731 114.913 115.700 -0.092 0.000 2.519 41 S HA 0.111 4.547 4.470 -0.056 0.000 0.245 41 S C 1.005 175.565 174.600 -0.066 0.000 1.152 41 S CA -1.059 57.095 58.200 -0.076 0.000 1.175 41 S CB 0.109 63.253 63.200 -0.094 0.000 0.829 41 S HN -0.175 8.050 8.310 -0.143 0.000 0.472 42 G N 1.523 110.291 108.800 -0.054 0.000 2.732 42 G HA2 -0.009 3.920 3.960 -0.052 0.000 0.244 42 G HA3 -0.009 3.930 3.960 -0.036 0.000 0.244 42 G C -0.527 174.353 174.900 -0.033 0.000 1.226 42 G CA -1.228 43.846 45.100 -0.044 0.000 0.860 42 G HN -0.395 7.775 8.290 -0.049 0.090 0.583 43 P HA -0.037 4.370 4.420 -0.023 0.000 0.219 43 P C -0.724 176.565 177.300 -0.017 0.000 1.150 43 P CA 0.556 63.643 63.100 -0.022 0.000 0.814 43 P CB 0.625 32.313 31.700 -0.019 0.000 0.787 44 S N -0.179 115.511 115.700 -0.016 0.000 2.638 44 S HA 0.174 4.637 4.470 -0.011 0.000 0.298 44 S C -0.826 173.768 174.600 -0.011 0.000 1.111 44 S CA -0.172 58.021 58.200 -0.012 0.000 1.027 44 S CB 1.367 64.562 63.200 -0.009 0.000 1.064 44 S HN -0.452 7.826 8.310 -0.017 0.022 0.525 45 S N -0.605 115.089 115.700 -0.009 0.000 2.578 45 S HA 0.126 4.592 4.470 -0.007 0.000 0.285 45 S C -0.994 173.602 174.600 -0.007 0.000 1.126 45 S CA 0.385 58.581 58.200 -0.008 0.000 0.878 45 S CB 1.244 64.438 63.200 -0.010 0.000 1.091 45 S HN -0.103 8.202 8.310 -0.009 0.000 0.450 46 G N 0.000 108.797 108.800 -0.006 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 46 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 46 G HN 0.000 8.287 8.290 -0.005 0.000 0.925