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 2pxk_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDLNDFLEQX XXXXXXXXXX XXKVLVRXEA IINSXTXKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGX QVQDVNRLLK QFDDXQRXXK 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.986 175.800 0.310 0.000 0.967 1 F CA 0.000 58.096 58.000 0.160 0.000 1.383 1 F CB 0.000 39.065 39.000 0.108 0.000 1.145 2 D N 3.846 124.134 120.400 -0.188 0.000 2.549 2 D HA 0.327 4.967 4.640 -0.000 0.000 0.270 2 D C 1.068 177.170 176.300 -0.331 0.000 1.181 2 D CA -0.481 53.436 54.000 -0.138 0.000 1.070 2 D CB 0.653 41.369 40.800 -0.141 0.000 1.154 2 D HN 0.501 nan 8.370 nan 0.000 0.602 3 L N -0.291 120.663 121.223 -0.449 0.000 2.083 3 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 3 L C 2.160 178.952 176.870 -0.129 0.000 1.083 3 L CA 0.935 55.572 54.840 -0.338 0.000 0.752 3 L CB -0.662 41.157 42.059 -0.401 0.000 0.899 3 L HN 0.401 nan 8.230 nan 0.000 0.433 4 N N 0.453 119.061 118.700 -0.153 0.000 2.069 4 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 4 N C 1.324 176.786 175.510 -0.080 0.000 1.024 4 N CA 2.068 55.062 53.050 -0.093 0.000 0.869 4 N CB -0.405 38.030 38.487 -0.088 0.000 1.035 4 N HN 0.494 nan 8.380 nan 0.000 0.434 5 D N 0.437 120.733 120.400 -0.172 0.000 2.077 5 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 5 D C 1.794 178.095 176.300 0.003 0.000 0.986 5 D CA 0.519 54.445 54.000 -0.123 0.000 0.829 5 D CB -0.889 39.748 40.800 -0.272 0.000 0.983 5 D HN 0.205 nan 8.370 nan 0.000 0.453 6 F N 1.461 121.302 119.950 -0.182 0.000 2.323 6 F HA -0.219 4.308 4.527 0.000 0.000 0.301 6 F C 2.015 177.884 175.800 0.116 0.000 1.060 6 F CA 0.650 58.762 58.000 0.186 0.000 1.398 6 F CB 0.024 39.220 39.000 0.327 0.000 1.075 6 F HN -0.104 nan 8.300 nan 0.000 0.540 7 L N 0.299 121.568 121.223 0.077 0.000 2.068 7 L HA -0.082 4.258 4.340 -0.000 0.000 0.204 7 L C 2.288 179.125 176.870 -0.055 0.000 1.076 7 L CA 1.574 56.420 54.840 0.010 0.000 0.753 7 L CB -1.092 40.985 42.059 0.031 0.000 0.910 7 L HN -0.021 nan 8.230 nan 0.000 0.439 8 E N 0.761 120.944 120.200 -0.028 0.000 2.082 8 E HA -0.259 4.091 4.350 -0.000 0.000 0.215 8 E C 1.065 177.632 176.600 -0.056 0.000 1.048 8 E CA 1.725 58.110 56.400 -0.025 0.000 0.869 8 E CB -0.765 28.938 29.700 0.005 0.000 0.773 8 E HN 0.788 nan 8.360 nan 0.000 0.466 24 V N 2.369 122.293 119.914 0.016 0.000 3.305 24 V HA 0.435 4.555 4.120 -0.000 0.000 0.269 24 V C 2.844 178.955 176.094 0.028 0.000 1.157 24 V CA 2.819 65.133 62.300 0.023 0.000 1.157 24 V CB -1.058 30.780 31.823 0.026 0.000 0.772 24 V HN 1.172 nan 8.190 nan 0.000 0.498 25 L N -0.800 120.434 121.223 0.019 0.000 2.034 25 L HA 0.298 4.638 4.340 -0.000 0.000 0.203 25 L C 2.912 179.793 176.870 0.019 0.000 1.074 25 L CA 2.272 57.121 54.840 0.016 0.000 0.748 25 L CB -1.516 40.544 42.059 0.001 0.000 0.905 25 L HN 0.716 nan 8.230 nan 0.000 0.439 26 V N 0.406 120.328 119.914 0.013 0.000 2.944 26 V HA 0.125 4.245 4.120 -0.000 0.000 0.265 26 V C 1.916 178.021 176.094 0.019 0.000 1.125 26 V CA 2.852 65.160 62.300 0.013 0.000 1.145 26 V CB -1.898 29.930 31.823 0.009 0.000 0.725 26 V HN 1.036 nan 8.190 nan 0.000 0.510 30 A N 1.429 124.264 122.820 0.025 0.000 1.986 30 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 30 A C 2.011 179.604 177.584 0.016 0.000 1.171 30 A CA 1.351 53.398 52.037 0.016 0.000 0.640 30 A CB -0.637 18.372 19.000 0.014 0.000 0.811 30 A HN 0.279 nan 8.150 nan 0.000 0.451 31 I N -0.817 119.768 120.570 0.025 0.000 2.830 31 I HA -0.135 4.035 4.170 -0.000 0.000 0.263 31 I C 1.888 178.012 176.117 0.012 0.000 1.230 31 I CA 0.767 62.079 61.300 0.020 0.000 1.480 31 I CB -0.015 38.004 38.000 0.032 0.000 1.095 31 I HN 0.344 nan 8.210 nan 0.000 0.455 32 I N -0.066 120.516 120.570 0.020 0.000 2.731 32 I HA -0.091 4.079 4.170 -0.000 0.000 0.260 32 I C 1.400 177.513 176.117 -0.007 0.000 1.138 32 I CA 0.371 61.674 61.300 0.005 0.000 1.461 32 I CB -0.258 37.760 38.000 0.031 0.000 1.128 32 I HN 0.148 nan 8.210 nan 0.000 0.438 33 N N 1.111 119.811 118.700 0.000 0.000 2.626 33 N HA 0.001 4.741 4.740 -0.000 0.000 0.193 33 N C 0.344 175.848 175.510 -0.009 0.000 1.213 33 N CA 0.416 53.463 53.050 -0.005 0.000 0.914 33 N CB 0.032 38.519 38.487 -0.000 0.000 0.994 33 N HN 0.194 nan 8.380 nan 0.000 0.447 39 E N 2.122 122.281 120.200 -0.069 0.000 2.031 39 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 39 E C 1.532 178.049 176.600 -0.138 0.000 0.994 39 E CA 1.066 57.410 56.400 -0.093 0.000 0.800 39 E CB -0.070 29.580 29.700 -0.083 0.000 0.752 39 E HN 0.154 nan 8.360 nan 0.000 0.447 40 R N 0.202 120.623 120.500 -0.132 0.000 2.417 40 R HA -0.108 4.232 4.340 -0.000 0.000 0.220 40 R C 1.653 177.842 176.300 -0.185 0.000 1.128 40 R CA 0.728 56.725 56.100 -0.171 0.000 1.048 40 R CB -0.076 30.152 30.300 -0.119 0.000 0.835 40 R HN 0.152 nan 8.270 nan 0.000 0.483 41 A N 0.575 123.311 122.820 -0.140 0.000 1.988 41 A HA 0.106 4.426 4.320 -0.000 0.000 0.201 41 A C 0.645 178.173 177.584 -0.093 0.000 1.410 41 A CA 0.151 52.125 52.037 -0.106 0.000 0.832 41 A CB 0.551 19.513 19.000 -0.063 0.000 0.981 41 A HN 0.053 nan 8.150 nan 0.000 0.492 42 K N 0.472 120.821 120.400 -0.084 0.000 2.655 42 K HA 0.279 4.599 4.320 -0.000 0.000 0.213 42 K C -2.361 174.191 176.600 -0.080 0.000 1.126 42 K CA -1.650 54.603 56.287 -0.056 0.000 1.076 42 K CB 1.035 33.517 32.500 -0.031 0.000 1.644 42 K HN 0.101 nan 8.250 nan 0.000 0.523 43 P HA -0.309 nan 4.420 nan 0.000 0.218 43 P C 1.200 178.461 177.300 -0.064 0.000 1.147 43 P CA 1.317 64.321 63.100 -0.160 0.000 0.827 43 P CB 0.225 31.743 31.700 -0.303 0.000 0.778 44 E N 0.945 121.133 120.200 -0.019 0.000 2.033 44 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 44 E C 2.011 178.603 176.600 -0.013 0.000 1.011 44 E CA 1.743 58.143 56.400 0.000 0.000 0.815 44 E CB -1.733 27.976 29.700 0.015 0.000 0.755 44 E HN 0.377 nan 8.360 nan 0.000 0.451 45 I N -0.239 120.320 120.570 -0.019 0.000 2.730 45 I HA -0.140 4.030 4.170 -0.000 0.000 0.266 45 I C 1.372 177.474 176.117 -0.025 0.000 1.228 45 I CA 0.946 62.234 61.300 -0.020 0.000 1.445 45 I CB -0.782 37.204 38.000 -0.024 0.000 1.102 45 I HN -0.085 nan 8.210 nan 0.000 0.464 46 I N 3.110 123.660 120.570 -0.033 0.000 2.270 46 I HA 0.097 4.267 4.170 -0.000 0.000 0.294 46 I C 0.749 176.852 176.117 -0.022 0.000 1.164 46 I CA 0.003 61.282 61.300 -0.035 0.000 1.680 46 I CB -0.547 37.421 38.000 -0.053 0.000 1.494 46 I HN 0.182 nan 8.210 nan 0.000 0.767 47 K N 2.404 122.794 120.400 -0.016 0.000 2.918 47 K HA 0.333 4.653 4.320 -0.000 0.000 0.318 47 K C 1.578 178.172 176.600 -0.010 0.000 0.995 47 K CA 0.139 56.420 56.287 -0.010 0.000 1.187 47 K CB -0.323 32.173 32.500 -0.007 0.000 1.413 47 K HN 0.350 nan 8.250 nan 0.000 0.556 48 G N 0.647 109.443 108.800 -0.007 0.000 2.628 48 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 48 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 48 G C 1.739 176.635 174.900 -0.007 0.000 1.240 48 G CA 1.788 46.884 45.100 -0.006 0.000 0.792 48 G HN 0.494 nan 8.290 nan 0.000 0.593 49 S N -0.012 115.684 115.700 -0.008 0.000 2.370 49 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 49 S C 2.510 177.104 174.600 -0.010 0.000 1.033 49 S CA 1.701 59.897 58.200 -0.008 0.000 1.011 49 S CB -0.229 62.966 63.200 -0.008 0.000 0.852 49 S HN 0.459 nan 8.310 nan 0.000 0.457 50 R N 0.604 121.096 120.500 -0.013 0.000 2.070 50 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 50 R C 2.567 178.857 176.300 -0.017 0.000 1.138 50 R CA 1.637 57.727 56.100 -0.017 0.000 0.936 50 R CB -0.387 29.900 30.300 -0.023 0.000 0.839 50 R HN 0.332 nan 8.270 nan 0.000 0.429 51 K N 0.348 120.738 120.400 -0.016 0.000 2.071 51 K HA -0.266 4.054 4.320 -0.000 0.000 0.217 51 K C 2.197 178.791 176.600 -0.010 0.000 1.054 51 K CA 1.899 58.177 56.287 -0.014 0.000 0.937 51 K CB -0.128 32.366 32.500 -0.010 0.000 0.719 51 K HN 0.135 nan 8.250 nan 0.000 0.454 52 R N -0.057 120.439 120.500 -0.008 0.000 2.113 52 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 52 R C 2.444 178.740 176.300 -0.007 0.000 1.129 52 R CA 1.873 57.970 56.100 -0.006 0.000 0.915 52 R CB -0.490 29.807 30.300 -0.005 0.000 0.837 52 R HN 0.233 nan 8.270 nan 0.000 0.430 53 R N 0.875 121.370 120.500 -0.008 0.000 2.159 53 R HA -0.224 4.116 4.340 -0.000 0.000 0.252 53 R C 2.242 178.537 176.300 -0.009 0.000 1.144 53 R CA 2.054 58.148 56.100 -0.009 0.000 0.961 53 R CB -0.495 29.798 30.300 -0.011 0.000 0.877 53 R HN 0.293 nan 8.270 nan 0.000 0.444 54 I N 0.279 120.843 120.570 -0.011 0.000 2.361 54 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 54 I C 2.533 178.646 176.117 -0.006 0.000 1.133 54 I CA 1.125 62.418 61.300 -0.011 0.000 1.413 54 I CB -0.342 37.648 38.000 -0.017 0.000 1.073 54 I HN 0.330 nan 8.210 nan 0.000 0.424 55 A N 0.893 123.710 122.820 -0.004 0.000 1.821 55 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 55 A C 2.550 180.134 177.584 0.000 0.000 1.214 55 A CA 1.675 53.712 52.037 -0.000 0.000 0.608 55 A CB -1.174 17.826 19.000 0.000 0.000 0.862 55 A HN 0.370 nan 8.150 nan 0.000 0.448 56 A N -0.738 122.081 122.820 -0.001 0.000 2.032 56 A HA 0.039 4.359 4.320 -0.000 0.000 0.221 56 A C 2.265 179.849 177.584 -0.001 0.000 1.165 56 A CA 2.111 54.148 52.037 -0.001 0.000 0.645 56 A CB -1.277 17.722 19.000 -0.002 0.000 0.807 56 A HN 0.822 nan 8.150 nan 0.000 0.453 57 G N -0.537 108.261 108.800 -0.002 0.000 2.408 57 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 57 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 57 G C 1.613 176.513 174.900 -0.001 0.000 1.156 57 G CA 1.298 46.396 45.100 -0.003 0.000 0.793 57 G HN 0.918 nan 8.290 nan 0.000 0.535 58 S N 0.010 115.711 115.700 0.001 0.000 2.597 58 S HA 0.468 4.938 4.470 -0.000 0.000 0.224 58 S C 1.274 175.877 174.600 0.005 0.000 0.955 58 S CA 0.572 58.774 58.200 0.004 0.000 0.933 58 S CB -0.208 62.995 63.200 0.006 0.000 0.788 58 S HN 1.379 nan 8.310 nan 0.000 0.488 62 V N 1.095 121.012 119.914 0.004 0.000 2.324 62 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 62 V C 2.076 178.174 176.094 0.006 0.000 1.060 62 V CA 2.605 64.907 62.300 0.004 0.000 1.042 62 V CB -0.325 31.499 31.823 0.002 0.000 0.650 62 V HN 0.837 nan 8.190 nan 0.000 0.450 63 Q N -0.406 119.399 119.800 0.008 0.000 2.197 63 Q HA -0.303 4.037 4.340 -0.000 0.000 0.211 63 Q C 1.944 177.952 176.000 0.014 0.000 0.993 63 Q CA 2.313 58.122 55.803 0.010 0.000 0.883 63 Q CB -0.145 28.599 28.738 0.010 0.000 0.916 63 Q HN 0.711 nan 8.270 nan 0.000 0.418 64 D N -0.842 119.566 120.400 0.014 0.000 2.085 64 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 64 D C 2.006 178.319 176.300 0.021 0.000 0.981 64 D CA 1.486 55.498 54.000 0.020 0.000 0.834 64 D CB -0.119 40.693 40.800 0.019 0.000 0.992 64 D HN 0.171 nan 8.370 nan 0.000 0.457 65 V N 2.082 122.004 119.914 0.014 0.000 2.261 65 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 65 V C 2.267 178.365 176.094 0.007 0.000 1.047 65 V CA 1.506 63.811 62.300 0.008 0.000 1.015 65 V CB -0.656 31.167 31.823 -0.000 0.000 0.642 65 V HN 0.164 nan 8.190 nan 0.000 0.446 66 N N 0.339 119.043 118.700 0.006 0.000 2.272 66 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 66 N C 1.965 177.483 175.510 0.013 0.000 1.014 66 N CA 1.946 55.000 53.050 0.007 0.000 0.870 66 N CB -0.117 38.374 38.487 0.006 0.000 0.975 66 N HN 0.584 nan 8.380 nan 0.000 0.433 67 R N 1.746 122.257 120.500 0.018 0.000 2.064 67 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 67 R C 2.325 178.645 176.300 0.033 0.000 1.144 67 R CA 1.261 57.377 56.100 0.026 0.000 0.932 67 R CB -1.637 28.681 30.300 0.031 0.000 0.833 67 R HN 0.301 nan 8.270 nan 0.000 0.429 68 L N 1.046 122.292 121.223 0.040 0.000 2.021 68 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 68 L C 2.390 179.262 176.870 0.003 0.000 1.074 68 L CA 2.337 57.207 54.840 0.050 0.000 0.760 68 L CB -1.034 41.062 42.059 0.062 0.000 0.889 68 L HN 0.504 nan 8.230 nan 0.000 0.433 69 L N 0.097 121.320 121.223 0.000 0.000 2.081 69 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 69 L C 2.659 179.553 176.870 0.040 0.000 1.080 69 L CA 1.632 56.480 54.840 0.013 0.000 0.754 69 L CB -0.644 41.419 42.059 0.006 0.000 0.893 69 L HN 0.270 nan 8.230 nan 0.000 0.433 70 K N 0.163 120.575 120.400 0.019 0.000 2.057 70 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 70 K C 2.137 178.732 176.600 -0.009 0.000 1.050 70 K CA 1.455 57.749 56.287 0.011 0.000 0.935 70 K CB -0.118 32.391 32.500 0.015 0.000 0.715 70 K HN 0.285 nan 8.250 nan 0.000 0.439 71 Q N -0.937 118.862 119.800 -0.002 0.000 2.050 71 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 71 Q C 1.998 177.896 176.000 -0.170 0.000 0.980 71 Q CA 1.802 57.607 55.803 0.004 0.000 0.840 71 Q CB -0.345 28.476 28.738 0.138 0.000 0.898 71 Q HN 0.392 nan 8.270 nan 0.000 0.424 72 F N 2.019 121.634 119.950 -0.559 0.000 2.192 72 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 72 F C 1.628 177.291 175.800 -0.228 0.000 1.079 72 F CA 1.892 59.451 58.000 -0.736 0.000 1.303 72 F CB -0.168 38.459 39.000 -0.621 0.000 1.024 72 F HN 0.063 nan 8.300 nan 0.000 0.494 73 D N 0.087 120.330 120.400 -0.261 0.000 2.084 73 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 73 D C 0.840 177.003 176.300 -0.228 0.000 0.981 73 D CA 1.222 55.072 54.000 -0.250 0.000 0.841 73 D CB -0.377 40.385 40.800 -0.064 0.000 0.997 73 D HN 0.194 nan 8.370 nan 0.000 0.454 81 K N 0.000 120.363 120.400 -0.062 0.000 0.000 81 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 81 K CA 0.000 56.258 56.287 -0.049 0.000 0.000 81 K CB 0.000 32.466 32.500 -0.057 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000