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 2qqc_1_I DATA FIRST_RESID 13 DATA SEQUENCE KLPNTVSLVA GSSEGETPLN AFDGALLNAG IGNVNLIRIS 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.601 176.600 0.002 0.000 0.988 13 K CA 0.000 56.288 56.287 0.002 0.000 0.838 13 K CB 0.000 32.501 32.500 0.002 0.000 1.064 14 L N 2.093 123.317 121.223 0.002 0.000 2.417 14 L HA 0.420 4.760 4.340 0.000 0.000 0.268 14 L C -1.946 174.926 176.870 0.002 0.000 1.158 14 L CA -0.970 53.872 54.840 0.002 0.000 0.819 14 L CB -0.684 41.376 42.059 0.002 0.000 1.112 14 L HN 0.487 nan 8.230 nan 0.000 0.458 15 P HA 0.107 nan 4.420 nan 0.000 0.267 15 P C -0.350 176.951 177.300 0.002 0.000 1.200 15 P CA 0.054 63.156 63.100 0.002 0.000 0.772 15 P CB 0.259 31.961 31.700 0.003 0.000 0.855 16 N N -0.707 117.994 118.700 0.002 0.000 2.197 16 N HA 0.092 4.832 4.740 0.000 0.000 0.228 16 N C -0.615 174.895 175.510 0.001 0.000 1.212 16 N CA -0.502 52.549 53.050 0.001 0.000 0.883 16 N CB 0.497 38.984 38.487 0.001 0.000 1.107 16 N HN 0.417 nan 8.380 nan 0.000 0.519 17 T N -2.078 112.477 114.554 0.001 0.000 2.903 17 T HA 0.588 4.938 4.350 0.000 0.000 0.299 17 T C -0.943 173.757 174.700 0.001 0.000 1.093 17 T CA -0.621 61.479 62.100 0.000 0.000 1.002 17 T CB 2.420 71.288 68.868 -0.000 0.000 1.127 17 T HN -0.122 nan 8.240 nan 0.000 0.488 18 V N 1.686 121.600 119.914 0.000 0.000 2.709 18 V HA 0.741 4.861 4.120 0.000 0.000 0.308 18 V C -0.485 175.608 176.094 -0.001 0.000 1.062 18 V CA -0.771 61.529 62.300 0.001 0.000 0.901 18 V CB 2.238 34.062 31.823 0.001 0.000 1.003 18 V HN 1.128 nan 8.190 nan 0.000 0.425 19 S N 4.941 120.641 115.700 -0.001 0.000 2.594 19 S HA 0.679 5.149 4.470 0.000 0.000 0.296 19 S C -0.701 173.896 174.600 -0.004 0.000 1.124 19 S CA -0.565 57.633 58.200 -0.003 0.000 1.011 19 S CB 1.374 64.571 63.200 -0.005 0.000 1.016 19 S HN 0.536 nan 8.310 nan 0.000 0.485 20 L N 3.827 125.047 121.223 -0.004 0.000 2.276 20 L HA 0.744 5.084 4.340 0.000 0.000 0.286 20 L C -0.104 176.761 176.870 -0.009 0.000 1.061 20 L CA -0.713 54.124 54.840 -0.005 0.000 0.807 20 L CB 0.969 43.026 42.059 -0.003 0.000 1.177 20 L HN 0.507 nan 8.230 nan 0.000 0.429 21 V N 0.424 120.331 119.914 -0.012 0.000 3.159 21 V HA 1.047 5.167 4.120 0.000 0.000 0.308 21 V C -0.731 175.350 176.094 -0.021 0.000 1.190 21 V CA -0.588 61.701 62.300 -0.018 0.000 1.037 21 V CB 1.881 33.689 31.823 -0.025 0.000 1.060 21 V HN 0.898 nan 8.190 nan 0.000 0.437 22 A N 0.408 123.212 122.820 -0.026 0.000 2.612 22 A HA 1.070 5.390 4.320 0.000 0.000 0.293 22 A C -0.236 177.327 177.584 -0.035 0.000 1.075 22 A CA -0.107 51.913 52.037 -0.028 0.000 0.680 22 A CB 1.464 20.454 19.000 -0.016 0.000 1.279 22 A HN 2.617 nan 8.150 nan 0.000 0.411 23 G N -0.676 108.100 108.800 -0.041 0.000 2.506 23 G HA2 0.807 4.768 3.960 0.000 0.000 0.292 23 G HA3 0.807 4.768 3.960 0.000 0.000 0.292 23 G C -0.773 174.103 174.900 -0.040 0.000 1.425 23 G CA 0.411 45.485 45.100 -0.044 0.000 0.788 23 G HN 2.139 nan 8.290 nan 0.000 0.490 24 S N -1.675 114.005 115.700 -0.033 0.000 2.607 24 S HA 0.919 5.389 4.470 0.000 0.000 0.273 24 S C -0.729 173.859 174.600 -0.021 0.000 1.148 24 S CA 0.003 58.190 58.200 -0.021 0.000 0.833 24 S CB 1.815 65.010 63.200 -0.008 0.000 1.130 24 S HN 2.248 nan 8.310 nan 0.000 0.470 25 S N -0.104 115.591 115.700 -0.009 0.000 2.614 25 S HA 0.408 4.878 4.470 0.000 0.000 0.280 25 S C -2.007 172.597 174.600 0.007 0.000 1.111 25 S CA -0.615 57.581 58.200 -0.006 0.000 0.847 25 S CB 1.317 64.507 63.200 -0.017 0.000 1.079 25 S HN 0.752 nan 8.310 nan 0.000 0.452 26 E N 0.586 120.790 120.200 0.007 0.000 2.280 26 E HA 0.707 5.057 4.350 0.000 0.000 0.261 26 E C 0.279 176.889 176.600 0.017 0.000 1.088 26 E CA -0.309 56.099 56.400 0.013 0.000 0.915 26 E CB 1.522 31.227 29.700 0.009 0.000 1.141 26 E HN 0.912 nan 8.360 nan 0.000 0.433 27 G N 0.049 108.861 108.800 0.021 0.000 2.667 27 G HA2 0.168 4.128 3.960 0.000 0.000 0.294 27 G HA3 0.168 4.128 3.960 0.000 0.000 0.294 27 G C -0.081 174.832 174.900 0.022 0.000 1.467 27 G CA -0.521 44.594 45.100 0.024 0.000 0.852 27 G HN 0.370 nan 8.290 nan 0.000 0.521 28 E N -0.737 119.474 120.200 0.020 0.000 2.274 28 E HA 0.028 4.378 4.350 0.000 0.000 0.194 28 E C 1.189 177.800 176.600 0.018 0.000 0.996 28 E CA 1.315 57.724 56.400 0.016 0.000 0.840 28 E CB 0.207 29.916 29.700 0.013 0.000 0.772 28 E HN 0.605 nan 8.360 nan 0.000 0.491 29 T N -3.586 110.982 114.554 0.024 0.000 2.864 29 T HA 0.256 4.607 4.350 0.000 0.000 0.299 29 T C -2.554 172.167 174.700 0.035 0.000 1.166 29 T CA -1.985 60.129 62.100 0.023 0.000 1.007 29 T CB 2.080 70.960 68.868 0.021 0.000 1.219 29 T HN -0.381 nan 8.240 nan 0.000 0.506 30 P HA -0.025 nan 4.420 nan 0.000 0.215 30 P C 1.697 179.042 177.300 0.074 0.000 1.157 30 P CA 0.349 63.473 63.100 0.040 0.000 0.868 30 P CB 0.003 31.707 31.700 0.008 0.000 0.788 31 L N -0.458 120.796 121.223 0.053 0.000 2.083 31 L HA -0.106 4.235 4.340 0.000 0.000 0.209 31 L C 1.748 178.703 176.870 0.142 0.000 1.083 31 L CA 1.917 56.812 54.840 0.091 0.000 0.752 31 L CB -1.299 40.785 42.059 0.043 0.000 0.899 31 L HN -0.081 nan 8.230 nan 0.000 0.433 32 N N -0.273 118.480 118.700 0.088 0.000 2.270 32 N HA -0.073 4.667 4.740 0.000 0.000 0.181 32 N C 1.768 177.323 175.510 0.075 0.000 1.016 32 N CA 1.284 54.377 53.050 0.072 0.000 0.870 32 N CB -0.112 38.401 38.487 0.043 0.000 0.979 32 N HN 0.505 nan 8.380 nan 0.000 0.431 33 A N 0.654 123.526 122.820 0.088 0.000 1.898 33 A HA -0.101 4.219 4.320 0.000 0.000 0.216 33 A C 2.053 179.700 177.584 0.106 0.000 1.181 33 A CA 0.716 52.800 52.037 0.078 0.000 0.620 33 A CB -0.886 18.160 19.000 0.076 0.000 0.819 33 A HN 0.255 nan 8.150 nan 0.000 0.442 34 F N 1.327 121.277 119.950 -0.000 0.000 2.095 34 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 34 F C 1.881 177.681 175.800 -0.000 0.000 1.104 34 F CA 2.209 60.209 58.000 -0.000 0.000 1.232 34 F CB -0.368 38.632 39.000 -0.000 0.000 0.987 34 F HN 0.358 nan 8.300 nan 0.000 0.475 35 D N -0.307 120.132 120.400 0.066 0.000 2.117 35 D HA -0.122 4.519 4.640 0.000 0.000 0.197 35 D C 2.461 178.708 176.300 -0.088 0.000 0.987 35 D CA 1.609 55.589 54.000 -0.034 0.000 0.829 35 D CB -0.847 39.986 40.800 0.054 0.000 0.961 35 D HN 0.349 nan 8.370 nan 0.000 0.460 36 G N -0.038 108.736 108.800 -0.044 0.000 2.422 36 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 36 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 36 G C 1.702 176.553 174.900 -0.083 0.000 1.146 36 G CA 1.080 46.152 45.100 -0.046 0.000 0.769 36 G HN 0.426 nan 8.290 nan 0.000 0.547 37 A N 0.330 123.078 122.820 -0.120 0.000 1.898 37 A HA 0.115 4.435 4.320 0.000 0.000 0.216 37 A C 2.341 179.806 177.584 -0.198 0.000 1.181 37 A CA 1.318 53.268 52.037 -0.145 0.000 0.620 37 A CB -0.366 18.543 19.000 -0.152 0.000 0.819 37 A HN 0.284 nan 8.150 nan 0.000 0.442 38 L N -0.410 120.627 121.223 -0.309 0.000 2.046 38 L HA -0.117 4.223 4.340 0.000 0.000 0.208 38 L C 2.503 179.283 176.870 -0.150 0.000 1.077 38 L CA 1.399 56.075 54.840 -0.274 0.000 0.747 38 L CB -0.765 41.083 42.059 -0.350 0.000 0.896 38 L HN 0.360 nan 8.230 nan 0.000 0.432 39 L N -0.679 120.472 121.223 -0.120 0.000 2.042 39 L HA -0.273 4.067 4.340 0.000 0.000 0.210 39 L C 2.397 179.230 176.870 -0.062 0.000 1.076 39 L CA 1.678 56.474 54.840 -0.073 0.000 0.749 39 L CB -0.651 41.376 42.059 -0.054 0.000 0.893 39 L HN 0.487 nan 8.230 nan 0.000 0.432 40 N N 0.073 118.734 118.700 -0.065 0.000 2.223 40 N HA -0.175 4.565 4.740 0.000 0.000 0.185 40 N C 1.709 177.189 175.510 -0.050 0.000 1.016 40 N CA 1.122 54.142 53.050 -0.050 0.000 0.863 40 N CB 0.165 38.624 38.487 -0.047 0.000 0.983 40 N HN 0.341 nan 8.380 nan 0.000 0.429 41 A N -0.104 122.675 122.820 -0.067 0.000 2.072 41 A HA 0.253 4.573 4.320 0.000 0.000 0.216 41 A C 1.545 179.100 177.584 -0.048 0.000 1.156 41 A CA 1.237 53.239 52.037 -0.059 0.000 0.701 41 A CB -0.255 18.699 19.000 -0.078 0.000 0.816 41 A HN 0.469 nan 8.150 nan 0.000 0.458 42 G N -0.743 108.027 108.800 -0.050 0.000 2.163 42 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 42 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 42 G C 0.409 175.286 174.900 -0.038 0.000 0.991 42 G CA 0.171 45.248 45.100 -0.038 0.000 0.653 42 G HN 1.257 nan 8.290 nan 0.000 0.518 43 I N -2.632 117.907 120.570 -0.052 0.000 3.241 43 I HA 0.608 4.778 4.170 0.000 0.000 0.333 43 I C 1.230 177.311 176.117 -0.060 0.000 1.534 43 I CA 0.064 61.336 61.300 -0.047 0.000 0.979 43 I CB 0.364 38.337 38.000 -0.045 0.000 1.497 43 I HN 0.020 nan 8.210 nan 0.000 0.530 44 G N 1.317 110.081 108.800 -0.060 0.000 2.623 44 G HA2 -0.027 3.933 3.960 0.000 0.000 0.214 44 G HA3 -0.027 3.933 3.960 0.000 0.000 0.214 44 G C 0.791 175.671 174.900 -0.033 0.000 1.138 44 G CA 0.112 45.175 45.100 -0.063 0.000 0.794 44 G HN 0.407 nan 8.290 nan 0.000 0.535 45 N N 0.419 119.105 118.700 -0.023 0.000 2.321 45 N HA 0.174 4.914 4.740 0.000 0.000 0.242 45 N C -0.122 175.385 175.510 -0.004 0.000 1.141 45 N CA 0.050 53.093 53.050 -0.010 0.000 0.864 45 N CB 1.569 40.050 38.487 -0.009 0.000 1.100 45 N HN 0.286 nan 8.380 nan 0.000 0.510 46 V N -2.431 117.481 119.914 -0.004 0.000 3.074 46 V HA 0.553 4.673 4.120 0.000 0.000 0.314 46 V C -0.245 175.856 176.094 0.012 0.000 1.117 46 V CA -1.190 61.111 62.300 0.003 0.000 1.014 46 V CB 2.231 34.053 31.823 -0.001 0.000 1.057 46 V HN -0.085 nan 8.190 nan 0.000 0.438 47 N N 2.596 121.306 118.700 0.017 0.000 2.420 47 N HA 0.432 5.172 4.740 0.000 0.000 0.249 47 N C -0.687 174.841 175.510 0.031 0.000 1.033 47 N CA -0.110 52.956 53.050 0.027 0.000 0.944 47 N CB 1.339 39.840 38.487 0.023 0.000 1.113 47 N HN 0.644 nan 8.380 nan 0.000 0.502 48 L N 3.270 124.521 121.223 0.047 0.000 2.319 48 L HA 0.325 4.665 4.340 0.000 0.000 0.280 48 L C 0.291 177.190 176.870 0.048 0.000 1.099 48 L CA -0.315 54.555 54.840 0.049 0.000 0.828 48 L CB 0.744 42.848 42.059 0.075 0.000 1.150 48 L HN 0.252 nan 8.230 nan 0.000 0.442 49 I N 4.437 125.027 120.570 0.035 0.000 2.337 49 I HA 0.247 4.417 4.170 0.000 0.000 0.285 49 I C 0.474 176.608 176.117 0.029 0.000 1.041 49 I CA -0.326 60.990 61.300 0.028 0.000 1.199 49 I CB 0.993 39.005 38.000 0.019 0.000 1.370 49 I HN 0.651 nan 8.210 nan 0.000 0.470 50 R N 7.143 127.663 120.500 0.033 0.000 2.484 50 R HA 0.298 4.638 4.340 0.000 0.000 0.293 50 R C -0.263 176.050 176.300 0.021 0.000 1.023 50 R CA -0.006 56.113 56.100 0.032 0.000 1.037 50 R CB 0.446 30.765 30.300 0.033 0.000 0.951 50 R HN 0.648 nan 8.270 nan 0.000 0.418 51 I N 1.202 121.784 120.570 0.020 0.000 2.525 51 I HA 0.568 4.738 4.170 0.000 0.000 0.301 51 I C -0.377 175.748 176.117 0.013 0.000 0.992 51 I CA -0.755 60.553 61.300 0.014 0.000 1.162 51 I CB 2.191 40.198 38.000 0.013 0.000 1.332 51 I HN 0.645 nan 8.210 nan 0.000 0.458 52 S N 0.000 115.706 115.700 0.010 0.000 2.498 52 S HA 0.000 4.470 4.470 0.000 0.000 0.327 52 S CA 0.000 58.205 58.200 0.009 0.000 1.107 52 S CB 0.000 63.204 63.200 0.007 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517