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_K 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 0.855 122.079 121.223 0.002 0.000 2.439 14 L HA 0.440 4.780 4.340 -0.000 0.000 0.261 14 L C -1.942 174.929 176.870 0.002 0.000 1.153 14 L CA -2.136 52.706 54.840 0.002 0.000 0.808 14 L CB 0.254 42.314 42.059 0.002 0.000 1.126 14 L HN 0.535 nan 8.230 nan 0.000 0.460 15 P HA 0.032 nan 4.420 nan 0.000 0.267 15 P C -0.650 176.651 177.300 0.002 0.000 1.200 15 P CA 0.052 63.154 63.100 0.003 0.000 0.772 15 P CB 0.362 32.064 31.700 0.003 0.000 0.855 16 N N -1.521 117.180 118.700 0.002 0.000 2.159 16 N HA 0.090 4.830 4.740 -0.000 0.000 0.217 16 N C -0.586 174.925 175.510 0.001 0.000 1.223 16 N CA -0.329 52.722 53.050 0.001 0.000 0.896 16 N CB 0.169 38.657 38.487 0.001 0.000 1.064 16 N HN 0.377 nan 8.380 nan 0.000 0.518 17 T N -2.395 112.159 114.554 0.001 0.000 2.900 17 T HA 0.731 5.081 4.350 -0.000 0.000 0.295 17 T C -1.048 173.652 174.700 0.001 0.000 1.044 17 T CA -0.770 61.330 62.100 0.000 0.000 0.995 17 T CB 2.038 70.906 68.868 -0.000 0.000 1.072 17 T HN -0.152 nan 8.240 nan 0.000 0.473 18 V N 1.973 121.887 119.914 0.000 0.000 2.638 18 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 18 V C -0.475 175.618 176.094 -0.001 0.000 1.052 18 V CA -0.720 61.580 62.300 0.000 0.000 0.885 18 V CB 2.205 34.028 31.823 0.001 0.000 0.999 18 V HN 1.121 nan 8.190 nan 0.000 0.424 19 S N 5.552 121.251 115.700 -0.002 0.000 2.561 19 S HA 0.640 5.110 4.470 -0.000 0.000 0.303 19 S C -0.864 173.733 174.600 -0.005 0.000 1.110 19 S CA -0.589 57.608 58.200 -0.004 0.000 1.034 19 S CB 1.340 64.537 63.200 -0.006 0.000 1.010 19 S HN 0.429 nan 8.310 nan 0.000 0.482 20 L N 4.421 125.641 121.223 -0.005 0.000 2.276 20 L HA 0.639 4.979 4.340 -0.000 0.000 0.286 20 L C 0.180 177.044 176.870 -0.010 0.000 1.061 20 L CA -0.339 54.497 54.840 -0.006 0.000 0.807 20 L CB 0.522 42.578 42.059 -0.004 0.000 1.177 20 L HN 0.569 nan 8.230 nan 0.000 0.429 21 V N 0.335 120.240 119.914 -0.014 0.000 3.078 21 V HA 1.073 5.193 4.120 -0.000 0.000 0.311 21 V C -0.504 175.576 176.094 -0.024 0.000 1.138 21 V CA -0.772 61.515 62.300 -0.021 0.000 1.007 21 V CB 1.908 33.715 31.823 -0.027 0.000 1.045 21 V HN 0.940 nan 8.190 nan 0.000 0.432 22 A N 0.546 123.349 122.820 -0.029 0.000 2.612 22 A HA 1.062 5.382 4.320 -0.000 0.000 0.293 22 A C -0.248 177.312 177.584 -0.038 0.000 1.075 22 A CA -0.089 51.929 52.037 -0.032 0.000 0.680 22 A CB 1.473 20.461 19.000 -0.019 0.000 1.279 22 A HN 2.585 nan 8.150 nan 0.000 0.411 23 G N -0.629 108.144 108.800 -0.045 0.000 2.523 23 G HA2 0.793 4.753 3.960 -0.000 0.000 0.291 23 G HA3 0.793 4.753 3.960 -0.000 0.000 0.291 23 G C -0.760 174.113 174.900 -0.046 0.000 1.450 23 G CA 0.436 45.508 45.100 -0.047 0.000 0.790 23 G HN 2.146 nan 8.290 nan 0.000 0.496 24 S N -1.613 114.064 115.700 -0.037 0.000 2.638 24 S HA 0.923 5.393 4.470 -0.000 0.000 0.274 24 S C -0.697 173.889 174.600 -0.024 0.000 1.157 24 S CA 0.031 58.215 58.200 -0.026 0.000 0.826 24 S CB 1.865 65.058 63.200 -0.011 0.000 1.139 24 S HN 2.243 nan 8.310 nan 0.000 0.474 25 S N -0.112 115.580 115.700 -0.013 0.000 2.597 25 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 25 S C -1.997 172.606 174.600 0.006 0.000 1.132 25 S CA -0.612 57.583 58.200 -0.008 0.000 0.835 25 S CB 1.363 64.552 63.200 -0.018 0.000 1.092 25 S HN 0.750 nan 8.310 nan 0.000 0.457 26 E N 0.557 120.761 120.200 0.006 0.000 2.280 26 E HA 0.709 5.059 4.350 -0.000 0.000 0.261 26 E C 0.262 176.872 176.600 0.016 0.000 1.088 26 E CA -0.286 56.121 56.400 0.012 0.000 0.915 26 E CB 1.503 31.208 29.700 0.009 0.000 1.141 26 E HN 0.910 nan 8.360 nan 0.000 0.433 27 G N 0.087 108.900 108.800 0.021 0.000 2.667 27 G HA2 0.171 4.131 3.960 -0.000 0.000 0.294 27 G HA3 0.171 4.131 3.960 -0.000 0.000 0.294 27 G C -0.062 174.851 174.900 0.022 0.000 1.467 27 G CA -0.516 44.599 45.100 0.024 0.000 0.852 27 G HN 0.366 nan 8.290 nan 0.000 0.521 28 E N -0.706 119.506 120.200 0.020 0.000 2.274 28 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 28 E C 1.187 177.798 176.600 0.017 0.000 0.996 28 E CA 1.325 57.735 56.400 0.016 0.000 0.840 28 E CB 0.220 29.928 29.700 0.014 0.000 0.772 28 E HN 0.604 nan 8.360 nan 0.000 0.491 29 T N -3.610 110.958 114.554 0.024 0.000 2.864 29 T HA 0.255 4.605 4.350 -0.000 0.000 0.299 29 T C -2.560 172.160 174.700 0.034 0.000 1.166 29 T CA -2.036 60.078 62.100 0.023 0.000 1.007 29 T CB 2.113 70.993 68.868 0.020 0.000 1.219 29 T HN -0.379 nan 8.240 nan 0.000 0.506 30 P HA -0.047 nan 4.420 nan 0.000 0.215 30 P C 1.657 178.999 177.300 0.070 0.000 1.153 30 P CA 0.381 63.504 63.100 0.038 0.000 0.853 30 P CB 0.023 31.728 31.700 0.009 0.000 0.788 31 L N -0.347 120.906 121.223 0.049 0.000 2.046 31 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 31 L C 1.626 178.578 176.870 0.136 0.000 1.077 31 L CA 1.972 56.861 54.840 0.083 0.000 0.747 31 L CB -1.570 40.511 42.059 0.037 0.000 0.896 31 L HN -0.097 nan 8.230 nan 0.000 0.432 32 N N -0.767 117.984 118.700 0.085 0.000 2.244 32 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 32 N C 1.816 177.372 175.510 0.075 0.000 1.016 32 N CA 1.115 54.208 53.050 0.071 0.000 0.866 32 N CB -0.231 38.281 38.487 0.043 0.000 0.980 32 N HN 0.486 nan 8.380 nan 0.000 0.430 33 A N 0.378 123.250 122.820 0.087 0.000 1.898 33 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 33 A C 1.943 179.591 177.584 0.106 0.000 1.181 33 A CA 0.840 52.924 52.037 0.078 0.000 0.620 33 A CB -0.827 18.218 19.000 0.074 0.000 0.819 33 A HN 0.367 nan 8.150 nan 0.000 0.442 34 F N 1.228 121.178 119.950 -0.000 0.000 2.102 34 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 34 F C 1.890 177.690 175.800 -0.000 0.000 1.105 34 F CA 2.136 60.136 58.000 -0.000 0.000 1.239 34 F CB -0.330 38.670 39.000 -0.000 0.000 0.991 34 F HN 0.345 nan 8.300 nan 0.000 0.474 35 D N -0.212 120.249 120.400 0.100 0.000 2.123 35 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 35 D C 2.463 178.717 176.300 -0.076 0.000 0.992 35 D CA 1.666 55.663 54.000 -0.005 0.000 0.833 35 D CB -0.871 39.970 40.800 0.068 0.000 0.954 35 D HN 0.353 nan 8.370 nan 0.000 0.455 36 G N -0.044 108.734 108.800 -0.037 0.000 2.422 36 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 36 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 36 G C 1.701 176.553 174.900 -0.081 0.000 1.146 36 G CA 1.145 46.219 45.100 -0.043 0.000 0.769 36 G HN 0.435 nan 8.290 nan 0.000 0.547 37 A N 0.625 123.373 122.820 -0.120 0.000 1.898 37 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 37 A C 2.420 179.886 177.584 -0.196 0.000 1.181 37 A CA 1.116 53.065 52.037 -0.145 0.000 0.620 37 A CB -0.348 18.559 19.000 -0.156 0.000 0.819 37 A HN 0.341 nan 8.150 nan 0.000 0.442 38 L N -0.730 120.312 121.223 -0.301 0.000 2.046 38 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 38 L C 2.590 179.374 176.870 -0.144 0.000 1.077 38 L CA 1.132 55.812 54.840 -0.266 0.000 0.747 38 L CB -0.753 41.110 42.059 -0.326 0.000 0.896 38 L HN 0.366 nan 8.230 nan 0.000 0.432 39 L N -0.100 121.055 121.223 -0.114 0.000 2.046 39 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 39 L C 2.538 179.372 176.870 -0.059 0.000 1.077 39 L CA 1.488 56.287 54.840 -0.069 0.000 0.747 39 L CB -0.682 41.347 42.059 -0.050 0.000 0.896 39 L HN 0.441 nan 8.230 nan 0.000 0.432 40 N N 0.165 118.827 118.700 -0.064 0.000 2.223 40 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 40 N C 1.728 177.207 175.510 -0.051 0.000 1.016 40 N CA 1.283 54.303 53.050 -0.050 0.000 0.863 40 N CB 0.168 38.626 38.487 -0.048 0.000 0.983 40 N HN 0.334 nan 8.380 nan 0.000 0.429 41 A N -0.160 122.620 122.820 -0.068 0.000 2.067 41 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 41 A C 1.567 179.122 177.584 -0.049 0.000 1.156 41 A CA 1.387 53.388 52.037 -0.060 0.000 0.683 41 A CB -0.312 18.640 19.000 -0.080 0.000 0.808 41 A HN 0.491 nan 8.150 nan 0.000 0.455 42 G N -0.848 107.922 108.800 -0.050 0.000 2.184 42 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.206 42 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.206 42 G C 0.438 175.316 174.900 -0.038 0.000 0.995 42 G CA 0.152 45.230 45.100 -0.038 0.000 0.651 42 G HN 1.216 nan 8.290 nan 0.000 0.511 43 I N -2.207 118.332 120.570 -0.052 0.000 3.326 43 I HA 0.611 4.781 4.170 -0.000 0.000 0.336 43 I C 1.305 177.389 176.117 -0.054 0.000 1.543 43 I CA 0.085 61.358 61.300 -0.045 0.000 1.013 43 I CB 0.358 38.333 38.000 -0.043 0.000 1.468 43 I HN 0.019 nan 8.210 nan 0.000 0.515 44 G N 1.352 110.119 108.800 -0.055 0.000 2.572 44 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 44 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 44 G C 0.752 175.638 174.900 -0.025 0.000 1.133 44 G CA 0.120 45.188 45.100 -0.054 0.000 0.791 44 G HN 0.576 nan 8.290 nan 0.000 0.538 45 N N -0.342 118.347 118.700 -0.018 0.000 2.273 45 N HA 0.296 5.036 4.740 -0.000 0.000 0.231 45 N C -0.431 175.078 175.510 -0.002 0.000 1.134 45 N CA -0.369 52.677 53.050 -0.007 0.000 0.856 45 N CB 1.457 39.940 38.487 -0.007 0.000 1.068 45 N HN 0.244 nan 8.380 nan 0.000 0.510 46 V N -3.035 116.879 119.914 -0.001 0.000 3.074 46 V HA 0.510 4.630 4.120 -0.000 0.000 0.314 46 V C -0.736 175.367 176.094 0.015 0.000 1.117 46 V CA -1.217 61.086 62.300 0.005 0.000 1.014 46 V CB 1.985 33.809 31.823 0.002 0.000 1.057 46 V HN -0.015 nan 8.190 nan 0.000 0.438 47 N N 2.310 121.022 118.700 0.019 0.000 2.414 47 N HA 0.450 5.190 4.740 -0.000 0.000 0.256 47 N C -0.739 174.790 175.510 0.032 0.000 1.029 47 N CA -0.150 52.917 53.050 0.029 0.000 0.948 47 N CB 1.431 39.933 38.487 0.024 0.000 1.102 47 N HN 0.651 nan 8.380 nan 0.000 0.496 48 L N 3.498 124.751 121.223 0.050 0.000 2.313 48 L HA 0.320 4.660 4.340 -0.000 0.000 0.282 48 L C 0.229 177.129 176.870 0.049 0.000 1.092 48 L CA -0.358 54.514 54.840 0.053 0.000 0.831 48 L CB 0.721 42.830 42.059 0.084 0.000 1.159 48 L HN 0.262 nan 8.230 nan 0.000 0.442 49 I N 4.616 125.207 120.570 0.035 0.000 2.347 49 I HA 0.233 4.403 4.170 -0.000 0.000 0.283 49 I C 0.551 176.686 176.117 0.030 0.000 1.058 49 I CA -0.287 61.029 61.300 0.028 0.000 1.202 49 I CB 0.807 38.818 38.000 0.019 0.000 1.386 49 I HN 0.638 nan 8.210 nan 0.000 0.475 50 R N 6.987 127.508 120.500 0.034 0.000 2.458 50 R HA 0.242 4.582 4.340 -0.000 0.000 0.303 50 R C -0.160 176.153 176.300 0.022 0.000 1.013 50 R CA -0.030 56.090 56.100 0.034 0.000 1.026 50 R CB 0.390 30.712 30.300 0.036 0.000 0.948 50 R HN 0.622 nan 8.270 nan 0.000 0.417 51 I N 1.575 122.157 120.570 0.021 0.000 2.392 51 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 51 I C -0.124 176.001 176.117 0.014 0.000 0.985 51 I CA -0.701 60.608 61.300 0.015 0.000 1.221 51 I CB 2.002 40.010 38.000 0.013 0.000 1.366 51 I HN 0.562 nan 8.210 nan 0.000 0.467 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