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 2fkw_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATLTAEQSEE LHKYVIDGTR VFLGLALVAH FLAFSATPWL H 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 T N 0.798 115.349 114.554 -0.005 0.000 2.937 2 T HA 0.461 4.811 4.350 -0.000 0.000 0.316 2 T C 0.037 174.733 174.700 -0.005 0.000 1.079 2 T CA 0.590 62.687 62.100 -0.006 0.000 1.131 2 T CB -0.607 68.257 68.868 -0.007 0.000 1.000 2 T HN 0.457 nan 8.240 nan 0.000 0.549 3 L N 2.881 124.101 121.223 -0.005 0.000 2.313 3 L HA 0.510 4.849 4.340 -0.000 0.000 0.268 3 L C 1.112 177.980 176.870 -0.004 0.000 1.010 3 L CA -1.345 53.493 54.840 -0.003 0.000 0.814 3 L CB 1.749 43.809 42.059 0.001 0.000 1.304 3 L HN 0.687 nan 8.230 nan 0.000 0.441 4 T N -1.876 112.677 114.554 -0.001 0.000 2.795 4 T HA 0.147 4.497 4.350 -0.000 0.000 0.314 4 T C 1.208 175.908 174.700 -0.001 0.000 1.069 4 T CA -0.010 62.090 62.100 -0.001 0.000 1.071 4 T CB 0.999 69.868 68.868 0.002 0.000 0.988 4 T HN 0.686 nan 8.240 nan 0.000 0.543 5 A N 0.282 123.100 122.820 -0.002 0.000 1.940 5 A HA -0.149 4.170 4.320 -0.000 0.000 0.219 5 A C 2.319 179.906 177.584 0.005 0.000 1.176 5 A CA 2.050 54.084 52.037 -0.004 0.000 0.631 5 A CB -1.022 17.976 19.000 -0.004 0.000 0.814 5 A HN 1.041 nan 8.150 nan 0.000 0.446 6 E N -0.606 119.600 120.200 0.010 0.000 2.051 6 E HA -0.193 4.156 4.350 -0.000 0.000 0.189 6 E C 2.158 178.774 176.600 0.028 0.000 0.979 6 E CA 1.055 57.466 56.400 0.019 0.000 0.803 6 E CB -0.179 29.530 29.700 0.016 0.000 0.761 6 E HN 0.732 nan 8.360 nan 0.000 0.451 7 Q N 0.089 119.902 119.800 0.022 0.000 2.124 7 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 7 Q C 2.300 178.322 176.000 0.038 0.000 0.977 7 Q CA 1.567 57.386 55.803 0.027 0.000 0.850 7 Q CB -0.153 28.593 28.738 0.013 0.000 0.901 7 Q HN 0.166 nan 8.270 nan 0.000 0.429 8 S N 0.309 116.025 115.700 0.027 0.000 2.356 8 S HA -0.183 4.286 4.470 -0.000 0.000 0.223 8 S C 1.778 176.413 174.600 0.058 0.000 1.032 8 S CA 1.034 59.249 58.200 0.026 0.000 1.005 8 S CB -0.049 63.146 63.200 -0.009 0.000 0.867 8 S HN 0.285 nan 8.310 nan 0.000 0.449 9 E N 0.855 121.086 120.200 0.052 0.000 2.110 9 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 9 E C 2.095 178.771 176.600 0.127 0.000 0.988 9 E CA 0.933 57.383 56.400 0.084 0.000 0.804 9 E CB -0.351 29.380 29.700 0.052 0.000 0.745 9 E HN 0.681 nan 8.360 nan 0.000 0.458 10 E N 0.472 120.741 120.200 0.114 0.000 2.038 10 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 10 E C 2.134 178.879 176.600 0.243 0.000 1.000 10 E CA 0.908 57.401 56.400 0.157 0.000 0.803 10 E CB -0.103 29.666 29.700 0.116 0.000 0.750 10 E HN 0.033 nan 8.360 nan 0.000 0.448 11 L N 0.298 121.629 121.223 0.181 0.000 2.046 11 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 11 L C 2.152 179.176 176.870 0.257 0.000 1.077 11 L CA 2.006 56.956 54.840 0.182 0.000 0.747 11 L CB -0.562 41.553 42.059 0.094 0.000 0.896 11 L HN 0.161 nan 8.230 nan 0.000 0.432 12 H N -0.565 118.568 119.070 0.105 0.000 2.457 12 H HA -0.107 4.449 4.556 -0.000 0.000 0.294 12 H C 2.181 177.555 175.328 0.077 0.000 1.064 12 H CA 1.630 57.724 56.048 0.076 0.000 1.330 12 H CB 0.146 29.934 29.762 0.044 0.000 1.395 12 H HN 0.277 nan 8.280 nan 0.000 0.541 13 K N -0.785 119.686 120.400 0.119 0.000 2.103 13 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 13 K C 1.544 178.074 176.600 -0.117 0.000 1.048 13 K CA 1.570 57.840 56.287 -0.028 0.000 0.930 13 K CB -0.163 32.308 32.500 -0.048 0.000 0.716 13 K HN 0.354 nan 8.250 nan 0.000 0.444 14 Y N -0.626 119.657 120.300 -0.029 0.000 2.314 14 Y HA -0.151 4.399 4.550 -0.001 0.000 0.293 14 Y C 2.036 177.901 175.900 -0.059 0.000 1.129 14 Y CA 0.612 58.694 58.100 -0.030 0.000 1.201 14 Y CB -0.144 38.311 38.460 -0.008 0.000 0.999 14 Y HN -0.167 nan 8.280 nan 0.000 0.541 15 V N -0.502 119.432 119.914 0.035 0.000 2.379 15 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 15 V C 2.159 178.160 176.094 -0.154 0.000 1.044 15 V CA 1.106 63.366 62.300 -0.067 0.000 1.036 15 V CB -0.428 31.335 31.823 -0.101 0.000 0.664 15 V HN 0.304 nan 8.190 nan 0.000 0.453 16 I N 0.348 120.763 120.570 -0.259 0.000 2.252 16 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 16 I C 2.262 178.321 176.117 -0.098 0.000 1.102 16 I CA 1.790 62.970 61.300 -0.199 0.000 1.385 16 I CB -1.205 36.669 38.000 -0.209 0.000 1.064 16 I HN 0.354 nan 8.210 nan 0.000 0.414 17 D N 0.722 121.066 120.400 -0.095 0.000 2.104 17 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 17 D C 2.293 178.584 176.300 -0.014 0.000 0.994 17 D CA 1.600 55.559 54.000 -0.068 0.000 0.830 17 D CB -0.285 40.444 40.800 -0.118 0.000 0.959 17 D HN 0.343 nan 8.370 nan 0.000 0.452 18 G N -0.981 107.824 108.800 0.008 0.000 2.422 18 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 18 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 18 G C 1.674 176.619 174.900 0.075 0.000 1.146 18 G CA 1.414 46.544 45.100 0.051 0.000 0.769 18 G HN 0.244 nan 8.290 nan 0.000 0.547 19 T N 0.333 114.905 114.554 0.030 0.000 2.821 19 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 19 T C 2.494 177.255 174.700 0.101 0.000 1.046 19 T CA 1.010 63.137 62.100 0.045 0.000 1.139 19 T CB -0.077 68.776 68.868 -0.025 0.000 0.871 19 T HN 0.237 nan 8.240 nan 0.000 0.454 20 R N 0.338 120.869 120.500 0.051 0.000 2.075 20 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 20 R C 2.512 178.848 176.300 0.061 0.000 1.126 20 R CA 0.825 56.951 56.100 0.044 0.000 0.963 20 R CB -0.643 29.661 30.300 0.006 0.000 0.858 20 R HN 0.201 nan 8.270 nan 0.000 0.435 21 V N 0.609 120.562 119.914 0.064 0.000 2.332 21 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 21 V C 1.895 178.034 176.094 0.076 0.000 1.055 21 V CA 1.874 64.209 62.300 0.058 0.000 1.038 21 V CB -0.533 31.326 31.823 0.060 0.000 0.651 21 V HN 0.239 nan 8.190 nan 0.000 0.450 22 F N 0.280 120.235 119.950 0.007 0.000 2.095 22 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 22 F C 2.164 177.977 175.800 0.022 0.000 1.104 22 F CA 2.049 60.058 58.000 0.016 0.000 1.232 22 F CB -0.288 38.719 39.000 0.012 0.000 0.987 22 F HN 0.134 nan 8.300 nan 0.000 0.475 23 L N 0.647 122.000 121.223 0.216 0.000 2.013 23 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 23 L C 2.430 179.313 176.870 0.021 0.000 1.073 23 L CA 2.440 57.351 54.840 0.119 0.000 0.753 23 L CB -1.580 40.535 42.059 0.093 0.000 0.890 23 L HN 0.198 nan 8.230 nan 0.000 0.432 24 G N -0.343 108.463 108.800 0.009 0.000 2.446 24 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 24 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 24 G C 1.610 176.494 174.900 -0.027 0.000 1.168 24 G CA 1.149 46.245 45.100 -0.008 0.000 0.771 24 G HN 0.455 nan 8.290 nan 0.000 0.551 25 L N 0.628 121.806 121.223 -0.076 0.000 2.042 25 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 25 L C 3.410 180.224 176.870 -0.093 0.000 1.076 25 L CA 1.110 55.884 54.840 -0.110 0.000 0.749 25 L CB -0.419 41.518 42.059 -0.202 0.000 0.893 25 L HN 0.335 nan 8.230 nan 0.000 0.432 26 A N -0.081 122.663 122.820 -0.128 0.000 1.969 26 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 26 A C 2.243 179.952 177.584 0.209 0.000 1.169 26 A CA 1.125 53.172 52.037 0.016 0.000 0.635 26 A CB -0.526 18.478 19.000 0.006 0.000 0.810 26 A HN 0.338 nan 8.150 nan 0.000 0.445 27 L N -0.704 120.577 121.223 0.097 0.000 2.017 27 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 27 L C 2.539 179.529 176.870 0.200 0.000 1.073 27 L CA 1.193 56.108 54.840 0.125 0.000 0.745 27 L CB -0.640 41.453 42.059 0.056 0.000 0.894 27 L HN 0.232 nan 8.230 nan 0.000 0.432 28 V N 0.096 120.087 119.914 0.128 0.000 2.332 28 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 28 V C 2.751 178.974 176.094 0.217 0.000 1.055 28 V CA 1.901 64.288 62.300 0.146 0.000 1.038 28 V CB -0.903 30.957 31.823 0.062 0.000 0.651 28 V HN 0.503 nan 8.190 nan 0.000 0.450 29 A N -0.914 121.997 122.820 0.152 0.000 1.902 29 A HA -0.272 4.047 4.320 -0.000 0.000 0.217 29 A C 2.002 179.655 177.584 0.116 0.000 1.181 29 A CA 2.229 54.322 52.037 0.094 0.000 0.623 29 A CB -0.800 18.200 19.000 0.001 0.000 0.818 29 A HN 0.681 nan 8.150 nan 0.000 0.443 30 H N -2.203 116.966 119.070 0.165 0.000 2.389 30 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 30 H C 1.687 177.244 175.328 0.382 0.000 1.081 30 H CA 1.869 58.069 56.048 0.253 0.000 1.345 30 H CB -0.328 29.574 29.762 0.233 0.000 1.393 30 H HN 0.584 nan 8.280 nan 0.000 0.520 31 F N 0.811 120.955 119.950 0.324 0.000 2.102 31 F HA -0.195 4.331 4.527 -0.000 0.000 0.298 31 F C 1.886 177.845 175.800 0.266 0.000 1.105 31 F CA 1.228 59.409 58.000 0.302 0.000 1.239 31 F CB -0.410 38.708 39.000 0.197 0.000 0.991 31 F HN 0.045 nan 8.300 nan 0.000 0.474 32 L N -0.044 121.335 121.223 0.260 0.000 2.042 32 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 32 L C 2.823 179.701 176.870 0.014 0.000 1.076 32 L CA 1.278 56.176 54.840 0.095 0.000 0.749 32 L CB -1.303 40.837 42.059 0.134 0.000 0.893 32 L HN 0.277 nan 8.230 nan 0.000 0.432 33 A N -0.132 122.747 122.820 0.098 0.000 1.933 33 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 33 A C 2.157 179.909 177.584 0.281 0.000 1.175 33 A CA 1.496 53.614 52.037 0.135 0.000 0.628 33 A CB -0.782 18.266 19.000 0.079 0.000 0.814 33 A HN 0.428 nan 8.150 nan 0.000 0.444 34 F N 1.497 121.555 119.950 0.181 0.000 2.102 34 F HA -0.144 4.383 4.527 0.000 0.000 0.298 34 F C 2.417 178.095 175.800 -0.204 0.000 1.105 34 F CA 1.871 59.838 58.000 -0.055 0.000 1.239 34 F CB -0.681 38.171 39.000 -0.247 0.000 0.991 34 F HN 0.180 nan 8.300 nan 0.000 0.474 35 S N 0.222 115.535 115.700 -0.646 0.000 2.368 35 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 35 S C 2.014 176.379 174.600 -0.391 0.000 1.029 35 S CA 1.123 58.892 58.200 -0.719 0.000 0.988 35 S CB -0.703 62.126 63.200 -0.617 0.000 0.838 35 S HN 0.515 nan 8.310 nan 0.000 0.462 36 A N 0.038 122.731 122.820 -0.213 0.000 2.348 36 A HA 0.419 4.739 4.320 -0.000 0.000 0.224 36 A C 0.768 178.304 177.584 -0.078 0.000 1.227 36 A CA 0.056 52.021 52.037 -0.119 0.000 0.885 36 A CB 0.293 19.252 19.000 -0.069 0.000 0.933 36 A HN 0.317 nan 8.150 nan 0.000 0.506 37 T N -0.590 113.923 114.554 -0.068 0.000 2.906 37 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 37 T C -2.395 172.305 174.700 -0.001 0.000 1.061 37 T CA -0.985 61.118 62.100 0.005 0.000 1.000 37 T CB 1.834 70.759 68.868 0.094 0.000 1.103 37 T HN -0.091 nan 8.240 nan 0.000 0.486 38 P HA 0.056 nan 4.420 nan 0.000 0.234 38 P C -0.255 177.027 177.300 -0.030 0.000 1.167 38 P CA -0.083 63.005 63.100 -0.020 0.000 0.763 38 P CB 0.043 31.736 31.700 -0.012 0.000 0.835 39 W N 1.690 122.916 121.300 -0.122 0.000 2.295 39 W HA 0.033 4.692 4.660 -0.001 0.000 0.335 39 W C 0.645 177.130 176.519 -0.057 0.000 1.351 39 W CA 0.093 57.377 57.345 -0.103 0.000 1.273 39 W CB -0.213 29.233 29.460 -0.024 0.000 1.214 39 W HN -0.021 nan 8.180 nan 0.000 0.563 40 L N 5.691 126.610 121.223 -0.507 0.000 4.625 40 L HA -0.464 3.876 4.340 -0.000 0.000 0.428 40 L C 0.939 177.747 176.870 -0.104 0.000 1.129 40 L CA 0.960 55.557 54.840 -0.405 0.000 0.978 40 L CB -2.665 39.036 42.059 -0.598 0.000 2.043 40 L HN 0.826 nan 8.230 nan 0.000 0.847 41 H N 0.000 119.046 119.070 -0.040 0.000 0.000 41 H HA 0.000 4.556 4.556 -0.001 0.000 0.000 41 H CA 0.000 56.029 56.048 -0.032 0.000 0.000 41 H CB 0.000 29.752 29.762 -0.017 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000