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 1f4m_1_F DATA FIRST_RESID 4 DATA SEQUENCE QEKTILNMAR FIRSQALTIL EKANELDADE IADIAESIHD HADEIYRSAL DATA SEQUENCE ARFG 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.911 176.000 -0.148 0.000 1.003 4 Q CA 0.000 55.741 55.803 -0.103 0.000 1.022 4 Q CB 0.000 28.668 28.738 -0.117 0.000 1.108 5 E N 2.302 122.281 120.200 -0.367 0.000 2.097 5 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 5 E C 1.504 178.012 176.600 -0.153 0.000 1.000 5 E CA 1.371 57.360 56.400 -0.685 0.000 0.804 5 E CB -0.001 28.875 29.700 -1.374 0.000 0.740 5 E HN 0.173 nan 8.360 nan 0.000 0.454 6 K N -0.034 120.303 120.400 -0.105 0.000 2.288 6 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 6 K C 2.124 178.745 176.600 0.034 0.000 1.048 6 K CA 1.065 57.353 56.287 0.001 0.000 0.956 6 K CB 0.063 32.551 32.500 -0.019 0.000 0.746 6 K HN 0.054 nan 8.250 nan 0.000 0.461 7 T N 1.861 116.422 114.554 0.012 0.000 2.770 7 T HA -0.006 4.343 4.350 -0.000 0.000 0.263 7 T C 1.909 176.657 174.700 0.081 0.000 1.039 7 T CA 0.770 62.887 62.100 0.028 0.000 1.142 7 T CB -0.088 68.785 68.868 0.007 0.000 0.868 7 T HN 0.109 nan 8.240 nan 0.000 0.435 8 I N 0.755 121.397 120.570 0.121 0.000 2.208 8 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 8 I C 2.298 178.542 176.117 0.211 0.000 1.097 8 I CA 1.077 62.493 61.300 0.194 0.000 1.363 8 I CB -0.332 37.881 38.000 0.354 0.000 1.051 8 I HN 0.183 nan 8.210 nan 0.000 0.413 9 L N 0.970 122.336 121.223 0.239 0.000 2.007 9 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 9 L C 2.255 179.258 176.870 0.222 0.000 1.073 9 L CA 1.853 56.850 54.840 0.262 0.000 0.744 9 L CB -0.800 41.412 42.059 0.255 0.000 0.898 9 L HN 0.172 nan 8.230 nan 0.000 0.435 10 N N -0.443 118.347 118.700 0.149 0.000 2.069 10 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 10 N C 1.789 177.360 175.510 0.102 0.000 1.031 10 N CA 1.881 54.990 53.050 0.099 0.000 0.852 10 N CB -0.343 38.168 38.487 0.040 0.000 1.018 10 N HN 0.352 nan 8.380 nan 0.000 0.423 11 M N 1.008 120.669 119.600 0.102 0.000 2.067 11 M HA -0.053 4.427 4.480 -0.000 0.000 0.260 11 M C 2.394 178.778 176.300 0.141 0.000 1.069 11 M CA 1.037 56.414 55.300 0.128 0.000 1.117 11 M CB -1.395 31.265 32.600 0.100 0.000 1.334 11 M HN 0.098 nan 8.290 nan 0.000 0.407 12 A N 0.372 123.263 122.820 0.117 0.000 1.884 12 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 12 A C 2.389 179.955 177.584 -0.029 0.000 1.197 12 A CA 2.270 54.357 52.037 0.084 0.000 0.637 12 A CB -0.939 18.160 19.000 0.164 0.000 0.827 12 A HN 0.481 nan 8.150 nan 0.000 0.450 13 R N -1.849 118.586 120.500 -0.109 0.000 2.152 13 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 13 R C 1.840 178.066 176.300 -0.122 0.000 1.117 13 R CA 1.657 57.529 56.100 -0.381 0.000 0.981 13 R CB -0.416 29.622 30.300 -0.436 0.000 0.870 13 R HN 0.531 nan 8.270 nan 0.000 0.451 14 F N 0.949 120.823 119.950 -0.128 0.000 2.187 14 F HA 0.033 4.560 4.527 -0.000 0.000 0.295 14 F C 2.003 177.764 175.800 -0.066 0.000 1.091 14 F CA 0.804 58.756 58.000 -0.079 0.000 1.308 14 F CB -0.155 38.821 39.000 -0.041 0.000 1.030 14 F HN -0.112 nan 8.300 nan 0.000 0.487 15 I N -0.123 120.414 120.570 -0.055 0.000 2.226 15 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 15 I C 2.609 178.624 176.117 -0.170 0.000 1.100 15 I CA 1.303 62.531 61.300 -0.119 0.000 1.374 15 I CB -0.561 37.430 38.000 -0.015 0.000 1.057 15 I HN 0.049 nan 8.210 nan 0.000 0.413 16 R N 0.473 120.865 120.500 -0.179 0.000 2.139 16 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 16 R C 2.461 178.669 176.300 -0.152 0.000 1.145 16 R CA 1.956 57.917 56.100 -0.232 0.000 0.976 16 R CB -0.163 29.935 30.300 -0.336 0.000 0.866 16 R HN 0.257 nan 8.270 nan 0.000 0.449 17 S N -0.293 115.276 115.700 -0.218 0.000 2.377 17 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 17 S C 1.767 176.217 174.600 -0.250 0.000 1.030 17 S CA 0.737 58.809 58.200 -0.214 0.000 0.970 17 S CB 0.059 63.100 63.200 -0.265 0.000 0.830 17 S HN 0.441 nan 8.310 nan 0.000 0.473 18 Q N 0.503 120.072 119.800 -0.385 0.000 2.167 18 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 18 Q C 2.469 178.378 176.000 -0.151 0.000 0.970 18 Q CA 1.274 56.891 55.803 -0.311 0.000 0.855 18 Q CB -0.370 28.153 28.738 -0.358 0.000 0.911 18 Q HN 0.692 nan 8.270 nan 0.000 0.438 19 A N 1.101 123.857 122.820 -0.107 0.000 1.883 19 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 19 A C 2.050 179.620 177.584 -0.024 0.000 1.186 19 A CA 1.174 53.189 52.037 -0.037 0.000 0.624 19 A CB -0.688 18.321 19.000 0.016 0.000 0.822 19 A HN 0.293 nan 8.150 nan 0.000 0.444 20 L N -0.765 120.452 121.223 -0.010 0.000 2.141 20 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 20 L C 2.708 179.549 176.870 -0.048 0.000 1.094 20 L CA 1.627 56.449 54.840 -0.030 0.000 0.763 20 L CB -1.017 41.032 42.059 -0.016 0.000 0.908 20 L HN 0.352 nan 8.230 nan 0.000 0.437 21 T N 0.286 114.803 114.554 -0.062 0.000 2.759 21 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 21 T C 1.919 176.591 174.700 -0.047 0.000 1.042 21 T CA 1.306 63.371 62.100 -0.058 0.000 1.140 21 T CB -0.114 68.708 68.868 -0.077 0.000 0.864 21 T HN 0.223 nan 8.240 nan 0.000 0.455 22 I N 0.357 120.898 120.570 -0.048 0.000 2.353 22 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 22 I C 2.350 178.447 176.117 -0.034 0.000 1.119 22 I CA 0.763 62.041 61.300 -0.037 0.000 1.417 22 I CB -0.273 37.707 38.000 -0.035 0.000 1.078 22 I HN 0.208 nan 8.210 nan 0.000 0.421 23 L N 0.745 121.944 121.223 -0.039 0.000 2.017 23 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 23 L C 2.608 179.454 176.870 -0.041 0.000 1.073 23 L CA 1.644 56.458 54.840 -0.043 0.000 0.745 23 L CB -0.297 41.727 42.059 -0.059 0.000 0.894 23 L HN 0.249 nan 8.230 nan 0.000 0.432 24 E N 0.192 120.368 120.200 -0.041 0.000 2.150 24 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 24 E C 2.065 178.648 176.600 -0.028 0.000 0.985 24 E CA 1.048 57.426 56.400 -0.035 0.000 0.814 24 E CB -0.051 29.628 29.700 -0.034 0.000 0.752 24 E HN 0.548 nan 8.360 nan 0.000 0.466 25 K N 0.387 120.771 120.400 -0.027 0.000 2.167 25 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 25 K C 2.080 178.668 176.600 -0.019 0.000 1.052 25 K CA 0.771 57.045 56.287 -0.021 0.000 0.956 25 K CB 0.066 32.554 32.500 -0.020 0.000 0.735 25 K HN 0.011 nan 8.250 nan 0.000 0.451 26 A N 1.933 124.740 122.820 -0.022 0.000 1.929 26 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 26 A C 1.734 179.306 177.584 -0.020 0.000 1.176 26 A CA 1.286 53.311 52.037 -0.020 0.000 0.628 26 A CB -0.344 18.642 19.000 -0.023 0.000 0.816 26 A HN 0.204 nan 8.150 nan 0.000 0.444 27 N N 0.192 118.878 118.700 -0.023 0.000 2.120 27 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 27 N C 1.570 177.069 175.510 -0.018 0.000 1.024 27 N CA 1.268 54.305 53.050 -0.022 0.000 0.852 27 N CB -0.405 38.066 38.487 -0.026 0.000 1.003 27 N HN 0.476 nan 8.380 nan 0.000 0.424 28 E N 0.721 120.910 120.200 -0.017 0.000 2.118 28 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 28 E C 1.578 178.170 176.600 -0.012 0.000 0.992 28 E CA 0.669 57.060 56.400 -0.014 0.000 0.804 28 E CB -0.038 29.654 29.700 -0.013 0.000 0.741 28 E HN 0.378 nan 8.360 nan 0.000 0.458 29 L N 0.484 121.700 121.223 -0.012 0.000 2.592 29 L HA 0.021 4.361 4.340 -0.000 0.000 0.227 29 L C 0.004 176.868 176.870 -0.011 0.000 1.127 29 L CA -0.016 54.818 54.840 -0.010 0.000 0.884 29 L CB 0.163 42.216 42.059 -0.010 0.000 1.065 29 L HN -0.066 nan 8.230 nan 0.000 0.457 30 D N -0.060 120.333 120.400 -0.012 0.000 2.983 30 D HA -0.201 4.438 4.640 -0.000 0.000 0.225 30 D C 0.608 176.901 176.300 -0.012 0.000 1.174 30 D CA 1.015 55.008 54.000 -0.012 0.000 0.831 30 D CB -0.673 40.121 40.800 -0.010 0.000 1.104 30 D HN 0.385 nan 8.370 nan 0.000 0.421 31 A N 0.971 123.783 122.820 -0.012 0.000 2.807 31 A HA 0.184 4.504 4.320 -0.000 0.000 0.307 31 A C 1.257 178.833 177.584 -0.014 0.000 1.532 31 A CA -0.322 51.708 52.037 -0.012 0.000 1.215 31 A CB 0.258 19.251 19.000 -0.011 0.000 1.127 31 A HN 0.018 nan 8.150 nan 0.000 0.543 32 D N 1.250 121.641 120.400 -0.014 0.000 2.264 32 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 32 D C 1.516 177.807 176.300 -0.016 0.000 0.966 32 D CA 1.339 55.329 54.000 -0.016 0.000 0.864 32 D CB 0.271 41.062 40.800 -0.014 0.000 0.933 32 D HN 0.758 nan 8.370 nan 0.000 0.499 33 E N 1.287 121.479 120.200 -0.013 0.000 2.046 33 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 33 E C 2.120 178.712 176.600 -0.013 0.000 0.982 33 E CA 0.626 57.019 56.400 -0.011 0.000 0.800 33 E CB -0.253 29.442 29.700 -0.008 0.000 0.756 33 E HN 0.247 nan 8.360 nan 0.000 0.449 34 I N 0.288 120.849 120.570 -0.014 0.000 2.439 34 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 34 I C 2.228 178.332 176.117 -0.021 0.000 1.139 34 I CA 0.794 62.085 61.300 -0.015 0.000 1.438 34 I CB -0.285 37.707 38.000 -0.013 0.000 1.085 34 I HN 0.174 nan 8.210 nan 0.000 0.427 35 A N 0.459 123.265 122.820 -0.024 0.000 1.969 35 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 35 A C 1.942 179.504 177.584 -0.037 0.000 1.169 35 A CA 1.599 53.618 52.037 -0.031 0.000 0.635 35 A CB -0.396 18.585 19.000 -0.031 0.000 0.810 35 A HN 0.318 nan 8.150 nan 0.000 0.445 36 D N 0.234 120.615 120.400 -0.032 0.000 2.084 36 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 36 D C 1.941 178.215 176.300 -0.043 0.000 0.985 36 D CA 1.326 55.305 54.000 -0.036 0.000 0.826 36 D CB -0.319 40.465 40.800 -0.027 0.000 0.978 36 D HN 0.510 nan 8.370 nan 0.000 0.456 37 I N 1.520 122.069 120.570 -0.034 0.000 2.226 37 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 37 I C 2.597 178.688 176.117 -0.043 0.000 1.100 37 I CA 0.944 62.222 61.300 -0.037 0.000 1.374 37 I CB -0.317 37.672 38.000 -0.018 0.000 1.057 37 I HN -0.098 nan 8.210 nan 0.000 0.413 38 A N 0.592 123.392 122.820 -0.033 0.000 1.940 38 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 38 A C 2.224 179.795 177.584 -0.023 0.000 1.176 38 A CA 2.247 54.268 52.037 -0.027 0.000 0.631 38 A CB -0.545 18.437 19.000 -0.030 0.000 0.814 38 A HN 0.440 nan 8.150 nan 0.000 0.446 39 E N -0.094 120.078 120.200 -0.047 0.000 2.072 39 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 39 E C 2.202 178.771 176.600 -0.052 0.000 0.985 39 E CA 1.445 57.810 56.400 -0.058 0.000 0.801 39 E CB -0.435 29.217 29.700 -0.080 0.000 0.750 39 E HN 0.457 nan 8.360 nan 0.000 0.452 40 S N -0.507 115.124 115.700 -0.115 0.000 2.348 40 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 40 S C 1.996 176.400 174.600 -0.326 0.000 1.033 40 S CA 1.330 59.363 58.200 -0.277 0.000 1.010 40 S CB -0.415 62.621 63.200 -0.274 0.000 0.891 40 S HN 0.393 nan 8.310 nan 0.000 0.442 41 I N 1.505 121.990 120.570 -0.141 0.000 2.335 41 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 41 I C 2.601 178.716 176.117 -0.003 0.000 1.129 41 I CA 1.703 62.978 61.300 -0.042 0.000 1.402 41 I CB -0.591 37.408 38.000 -0.002 0.000 1.069 41 I HN 0.537 nan 8.210 nan 0.000 0.424 42 H N 1.538 120.558 119.070 -0.083 0.000 2.293 42 H HA -0.190 4.365 4.556 -0.000 0.000 0.300 42 H C 1.625 176.933 175.328 -0.033 0.000 1.082 42 H CA 2.070 58.083 56.048 -0.059 0.000 1.308 42 H CB -0.148 29.576 29.762 -0.065 0.000 1.375 42 H HN 0.291 nan 8.280 nan 0.000 0.495 43 D N 0.034 120.521 120.400 0.144 0.000 2.104 43 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 43 D C 2.265 178.616 176.300 0.085 0.000 0.994 43 D CA 1.301 55.363 54.000 0.103 0.000 0.830 43 D CB -0.701 40.133 40.800 0.055 0.000 0.959 43 D HN 0.663 nan 8.370 nan 0.000 0.452 44 H N 0.385 119.463 119.070 0.013 0.000 2.353 44 H HA -0.003 4.553 4.556 -0.000 0.000 0.300 44 H C 2.139 177.458 175.328 -0.015 0.000 1.090 44 H CA 0.856 56.906 56.048 0.002 0.000 1.327 44 H CB 0.168 29.935 29.762 0.008 0.000 1.383 44 H HN 0.108 nan 8.280 nan 0.000 0.508 45 A N 0.892 123.765 122.820 0.087 0.000 1.933 45 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 45 A C 1.984 179.570 177.584 0.004 0.000 1.175 45 A CA 1.865 53.912 52.037 0.018 0.000 0.628 45 A CB -0.357 18.614 19.000 -0.049 0.000 0.814 45 A HN 0.351 nan 8.150 nan 0.000 0.444 46 D N -0.228 120.134 120.400 -0.064 0.000 2.178 46 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 46 D C 1.757 178.101 176.300 0.074 0.000 0.980 46 D CA 1.225 55.219 54.000 -0.010 0.000 0.842 46 D CB -0.050 40.695 40.800 -0.092 0.000 0.948 46 D HN 0.432 nan 8.370 nan 0.000 0.472 47 E N -0.070 120.165 120.200 0.059 0.000 2.150 47 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 47 E C 2.379 178.995 176.600 0.027 0.000 0.985 47 E CA 0.426 56.852 56.400 0.043 0.000 0.814 47 E CB -0.064 29.664 29.700 0.046 0.000 0.752 47 E HN 0.509 nan 8.360 nan 0.000 0.466 48 I N -0.129 120.471 120.570 0.050 0.000 2.480 48 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 48 I C 2.359 178.526 176.117 0.083 0.000 1.124 48 I CA 0.529 61.854 61.300 0.043 0.000 1.444 48 I CB -0.266 37.771 38.000 0.060 0.000 1.098 48 I HN -0.020 nan 8.210 nan 0.000 0.428 49 Y N 2.462 122.744 120.300 -0.030 0.000 2.181 49 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 49 Y C 2.640 178.518 175.900 -0.036 0.000 1.146 49 Y CA 1.532 59.618 58.100 -0.023 0.000 1.164 49 Y CB -0.355 38.089 38.460 -0.028 0.000 0.982 49 Y HN -0.017 nan 8.280 nan 0.000 0.515 50 R N -0.786 119.670 120.500 -0.074 0.000 2.066 50 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 50 R C 2.484 178.681 176.300 -0.171 0.000 1.131 50 R CA 1.693 57.696 56.100 -0.162 0.000 0.955 50 R CB -0.542 29.716 30.300 -0.069 0.000 0.851 50 R HN 0.196 nan 8.270 nan 0.000 0.432 51 S N 0.716 116.337 115.700 -0.132 0.000 2.368 51 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 51 S C 2.059 176.484 174.600 -0.293 0.000 1.030 51 S CA 1.260 59.354 58.200 -0.176 0.000 0.999 51 S CB -0.177 62.938 63.200 -0.141 0.000 0.844 51 S HN 0.481 nan 8.310 nan 0.000 0.459 52 A N 1.114 123.773 122.820 -0.268 0.000 1.930 52 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 52 A C 2.069 179.492 177.584 -0.270 0.000 1.175 52 A CA 0.997 52.813 52.037 -0.368 0.000 0.627 52 A CB -0.609 18.361 19.000 -0.051 0.000 0.815 52 A HN 0.392 nan 8.150 nan 0.000 0.443 53 L N -0.458 120.620 121.223 -0.241 0.000 2.083 53 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 53 L C 2.625 179.400 176.870 -0.158 0.000 1.083 53 L CA 2.058 56.765 54.840 -0.221 0.000 0.752 53 L CB -0.560 41.276 42.059 -0.371 0.000 0.899 53 L HN 0.358 nan 8.230 nan 0.000 0.433 54 A N -1.083 121.628 122.820 -0.182 0.000 1.903 54 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 54 A C 2.389 179.890 177.584 -0.139 0.000 1.185 54 A CA 1.030 52.986 52.037 -0.136 0.000 0.628 54 A CB -0.407 18.517 19.000 -0.126 0.000 0.830 54 A HN 0.365 nan 8.150 nan 0.000 0.446 55 R N -0.900 119.442 120.500 -0.263 0.000 2.115 55 R HA 0.071 4.410 4.340 -0.000 0.000 0.226 55 R C 1.112 177.351 176.300 -0.101 0.000 1.100 55 R CA 1.769 57.683 56.100 -0.309 0.000 0.980 55 R CB -0.493 29.430 30.300 -0.628 0.000 0.875 55 R HN 0.574 nan 8.270 nan 0.000 0.445 56 F N -1.577 118.360 119.950 -0.022 0.000 2.712 56 F HA 0.426 4.953 4.527 -0.000 0.000 0.297 56 F C 1.093 176.882 175.800 -0.018 0.000 1.114 56 F CA -0.195 57.796 58.000 -0.015 0.000 1.305 56 F CB 0.882 39.877 39.000 -0.008 0.000 1.086 56 F HN 0.277 nan 8.300 nan 0.000 0.599 57 G N 0.000 108.873 108.800 0.122 0.000 5.446 57 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 57 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 57 G CA 0.000 45.135 45.100 0.058 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925