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 2r2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLKQVADKLE EVASKLYHNA NELARVAKLL GER 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.001 0.000 0.988 2 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 2 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 3 L N 1.114 122.336 121.223 -0.002 0.000 2.191 3 L HA -0.097 4.243 4.340 0.000 0.000 0.212 3 L C 2.338 179.206 176.870 -0.003 0.000 1.103 3 L CA 0.988 55.826 54.840 -0.002 0.000 0.769 3 L CB -0.278 41.779 42.059 -0.003 0.000 0.908 3 L HN 0.041 nan 8.230 nan 0.000 0.438 4 K N 0.378 120.777 120.400 -0.003 0.000 2.025 4 K HA -0.146 4.174 4.320 0.000 0.000 0.207 4 K C 2.074 178.672 176.600 -0.003 0.000 1.049 4 K CA 1.442 57.728 56.287 -0.003 0.000 0.933 4 K CB -0.090 32.409 32.500 -0.003 0.000 0.714 4 K HN 0.424 nan 8.250 nan 0.000 0.438 5 Q N 0.082 119.881 119.800 -0.002 0.000 2.084 5 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 5 Q C 2.110 178.109 176.000 -0.002 0.000 0.978 5 Q CA 1.331 57.133 55.803 -0.001 0.000 0.844 5 Q CB -0.039 28.698 28.738 -0.001 0.000 0.898 5 Q HN 0.043 nan 8.270 nan 0.000 0.426 6 V N 1.094 121.007 119.914 -0.002 0.000 2.295 6 V HA -0.303 3.818 4.120 0.000 0.000 0.246 6 V C 2.333 178.425 176.094 -0.004 0.000 1.049 6 V CA 1.847 64.146 62.300 -0.002 0.000 1.024 6 V CB -1.086 30.735 31.823 -0.002 0.000 0.648 6 V HN 0.404 nan 8.190 nan 0.000 0.447 7 A N 0.032 122.850 122.820 -0.005 0.000 1.892 7 A HA -0.304 4.017 4.320 0.000 0.000 0.218 7 A C 1.988 179.568 177.584 -0.007 0.000 1.188 7 A CA 2.294 54.328 52.037 -0.006 0.000 0.631 7 A CB -0.740 18.256 19.000 -0.007 0.000 0.822 7 A HN 0.547 nan 8.150 nan 0.000 0.447 8 D N -0.702 119.695 120.400 -0.006 0.000 2.144 8 D HA -0.132 4.509 4.640 0.000 0.000 0.199 8 D C 1.927 178.224 176.300 -0.004 0.000 0.984 8 D CA 1.673 55.670 54.000 -0.005 0.000 0.834 8 D CB -0.185 40.613 40.800 -0.003 0.000 0.955 8 D HN 0.480 nan 8.370 nan 0.000 0.465 9 K N 0.717 121.115 120.400 -0.003 0.000 2.026 9 K HA -0.026 4.294 4.320 0.000 0.000 0.208 9 K C 2.113 178.710 176.600 -0.004 0.000 1.048 9 K CA 0.786 57.072 56.287 -0.002 0.000 0.929 9 K CB -0.426 32.073 32.500 -0.001 0.000 0.713 9 K HN 0.101 nan 8.250 nan 0.000 0.439 10 L N 0.617 121.836 121.223 -0.006 0.000 2.083 10 L HA -0.179 4.161 4.340 0.000 0.000 0.209 10 L C 2.281 179.142 176.870 -0.014 0.000 1.083 10 L CA 1.586 56.421 54.840 -0.009 0.000 0.752 10 L CB -0.499 41.555 42.059 -0.009 0.000 0.899 10 L HN 0.337 nan 8.230 nan 0.000 0.433 11 E N -0.154 120.037 120.200 -0.016 0.000 2.110 11 E HA -0.262 4.088 4.350 0.000 0.000 0.193 11 E C 2.034 178.619 176.600 -0.026 0.000 0.988 11 E CA 1.045 57.431 56.400 -0.024 0.000 0.804 11 E CB -0.069 29.618 29.700 -0.022 0.000 0.745 11 E HN 0.476 nan 8.360 nan 0.000 0.458 12 E N 0.981 121.173 120.200 -0.014 0.000 2.038 12 E HA -0.186 4.164 4.350 0.000 0.000 0.195 12 E C 2.191 178.783 176.600 -0.013 0.000 1.000 12 E CA 1.381 57.777 56.400 -0.007 0.000 0.803 12 E CB 0.150 29.852 29.700 0.003 0.000 0.750 12 E HN 0.062 nan 8.360 nan 0.000 0.448 13 V N 1.430 121.337 119.914 -0.011 0.000 2.343 13 V HA -0.248 3.872 4.120 0.000 0.000 0.247 13 V C 2.565 178.646 176.094 -0.022 0.000 1.051 13 V CA 1.748 64.042 62.300 -0.010 0.000 1.036 13 V CB -0.911 30.909 31.823 -0.005 0.000 0.654 13 V HN 0.424 nan 8.190 nan 0.000 0.451 14 A N -0.207 122.596 122.820 -0.029 0.000 1.908 14 A HA -0.232 4.088 4.320 0.000 0.000 0.218 14 A C 2.503 180.046 177.584 -0.067 0.000 1.181 14 A CA 2.366 54.383 52.037 -0.034 0.000 0.627 14 A CB -0.788 18.190 19.000 -0.038 0.000 0.818 14 A HN 0.501 nan 8.150 nan 0.000 0.445 15 S N -0.330 115.300 115.700 -0.116 0.000 2.370 15 S HA -0.165 4.306 4.470 0.000 0.000 0.226 15 S C 1.968 176.326 174.600 -0.404 0.000 1.033 15 S CA 1.670 59.708 58.200 -0.270 0.000 1.011 15 S CB -0.241 62.852 63.200 -0.179 0.000 0.852 15 S HN 0.628 nan 8.310 nan 0.000 0.457 16 K N 0.850 121.163 120.400 -0.145 0.000 2.057 16 K HA 0.017 4.338 4.320 0.000 0.000 0.207 16 K C 2.031 178.619 176.600 -0.021 0.000 1.049 16 K CA 0.975 57.242 56.287 -0.035 0.000 0.931 16 K CB -0.363 32.149 32.500 0.019 0.000 0.714 16 K HN 0.313 nan 8.250 nan 0.000 0.440 17 L N -0.224 120.986 121.223 -0.022 0.000 2.083 17 L HA -0.204 4.136 4.340 0.000 0.000 0.209 17 L C 2.503 179.379 176.870 0.010 0.000 1.083 17 L CA 1.202 56.044 54.840 0.002 0.000 0.752 17 L CB -0.560 41.504 42.059 0.010 0.000 0.899 17 L HN 0.186 nan 8.230 nan 0.000 0.433 18 Y N 0.670 120.895 120.300 -0.125 0.000 2.181 18 Y HA -0.297 4.253 4.550 -0.001 0.000 0.288 18 Y C 2.627 178.524 175.900 -0.005 0.000 1.146 18 Y CA 1.885 59.926 58.100 -0.098 0.000 1.164 18 Y CB -0.404 37.959 38.460 -0.161 0.000 0.982 18 Y HN 0.221 nan 8.280 nan 0.000 0.515 19 H N -1.060 118.037 119.070 0.045 0.000 2.389 19 H HA -0.140 4.416 4.556 0.001 0.000 0.299 19 H C 1.887 177.165 175.328 -0.085 0.000 1.081 19 H CA 0.841 56.871 56.048 -0.030 0.000 1.345 19 H CB -0.007 29.786 29.762 0.052 0.000 1.393 19 H HN 0.353 nan 8.280 nan 0.000 0.520 20 N N 0.708 119.440 118.700 0.054 0.000 2.188 20 N HA -0.087 4.653 4.740 0.000 0.000 0.184 20 N C 2.097 177.580 175.510 -0.046 0.000 1.018 20 N CA 0.970 54.024 53.050 0.006 0.000 0.858 20 N CB -0.228 38.265 38.487 0.010 0.000 0.989 20 N HN 0.338 nan 8.380 nan 0.000 0.426 21 A N 1.855 124.619 122.820 -0.093 0.000 1.883 21 A HA -0.172 4.148 4.320 0.000 0.000 0.217 21 A C 2.061 179.550 177.584 -0.159 0.000 1.186 21 A CA 1.453 53.413 52.037 -0.129 0.000 0.624 21 A CB -0.542 18.358 19.000 -0.167 0.000 0.822 21 A HN 0.233 nan 8.150 nan 0.000 0.444 22 N N -0.337 118.222 118.700 -0.236 0.000 2.104 22 N HA -0.182 4.558 4.740 0.000 0.000 0.190 22 N C 1.719 177.172 175.510 -0.094 0.000 1.024 22 N CA 1.679 54.616 53.050 -0.187 0.000 0.853 22 N CB -0.439 37.932 38.487 -0.194 0.000 1.008 22 N HN 0.775 nan 8.380 nan 0.000 0.424 23 E N 0.610 120.770 120.200 -0.066 0.000 2.051 23 E HA -0.068 4.282 4.350 0.000 0.000 0.192 23 E C 1.998 178.577 176.600 -0.035 0.000 0.991 23 E CA 0.739 57.117 56.400 -0.038 0.000 0.799 23 E CB -0.080 29.608 29.700 -0.020 0.000 0.748 23 E HN 0.257 nan 8.360 nan 0.000 0.449 24 L N 0.194 121.394 121.223 -0.039 0.000 2.083 24 L HA -0.142 4.198 4.340 0.000 0.000 0.209 24 L C 2.626 179.477 176.870 -0.032 0.000 1.083 24 L CA 0.943 55.764 54.840 -0.031 0.000 0.752 24 L CB -0.506 41.535 42.059 -0.029 0.000 0.899 24 L HN 0.253 nan 8.230 nan 0.000 0.433 25 A N 0.130 122.923 122.820 -0.044 0.000 1.933 25 A HA -0.209 4.111 4.320 0.000 0.000 0.218 25 A C 2.387 179.953 177.584 -0.030 0.000 1.175 25 A CA 1.452 53.465 52.037 -0.038 0.000 0.628 25 A CB -0.436 18.533 19.000 -0.051 0.000 0.814 25 A HN 0.325 nan 8.150 nan 0.000 0.444 26 R N -0.757 119.724 120.500 -0.032 0.000 2.066 26 R HA -0.073 4.267 4.340 0.000 0.000 0.232 26 R C 2.062 178.351 176.300 -0.018 0.000 1.131 26 R CA 1.467 57.552 56.100 -0.024 0.000 0.955 26 R CB -0.611 29.674 30.300 -0.025 0.000 0.851 26 R HN 0.396 nan 8.270 nan 0.000 0.432 27 V N 1.202 121.105 119.914 -0.019 0.000 2.343 27 V HA -0.252 3.868 4.120 0.000 0.000 0.247 27 V C 2.489 178.575 176.094 -0.013 0.000 1.051 27 V CA 1.965 64.256 62.300 -0.014 0.000 1.036 27 V CB -0.756 31.059 31.823 -0.014 0.000 0.654 27 V HN 0.405 nan 8.190 nan 0.000 0.451 28 A N -0.098 122.713 122.820 -0.015 0.000 1.902 28 A HA -0.296 4.024 4.320 0.000 0.000 0.217 28 A C 2.325 179.903 177.584 -0.010 0.000 1.181 28 A CA 2.319 54.349 52.037 -0.012 0.000 0.623 28 A CB -0.532 18.460 19.000 -0.014 0.000 0.818 28 A HN 0.541 nan 8.150 nan 0.000 0.443 29 K N -0.359 120.034 120.400 -0.012 0.000 2.044 29 K HA -0.141 4.180 4.320 0.000 0.000 0.210 29 K C 1.875 178.470 176.600 -0.008 0.000 1.049 29 K CA 1.738 58.019 56.287 -0.009 0.000 0.927 29 K CB -0.371 32.123 32.500 -0.010 0.000 0.713 29 K HN 0.466 nan 8.250 nan 0.000 0.443 30 L N 0.709 121.927 121.223 -0.008 0.000 2.046 30 L HA -0.189 4.151 4.340 0.000 0.000 0.208 30 L C 2.390 179.256 176.870 -0.006 0.000 1.077 30 L CA 1.037 55.873 54.840 -0.007 0.000 0.747 30 L CB -0.331 41.724 42.059 -0.008 0.000 0.896 30 L HN 0.240 nan 8.230 nan 0.000 0.432 31 L N -0.661 120.558 121.223 -0.006 0.000 2.141 31 L HA -0.094 4.246 4.340 0.000 0.000 0.209 31 L C 2.522 179.389 176.870 -0.005 0.000 1.094 31 L CA 1.139 55.975 54.840 -0.006 0.000 0.763 31 L CB -0.874 41.181 42.059 -0.006 0.000 0.908 31 L HN 0.335 nan 8.230 nan 0.000 0.437 32 G N -0.782 108.015 108.800 -0.005 0.000 2.484 32 G HA2 -0.168 3.793 3.960 0.000 0.000 0.218 32 G HA3 -0.168 3.793 3.960 0.000 0.000 0.218 32 G C 1.313 176.211 174.900 -0.004 0.000 1.130 32 G CA 0.070 45.167 45.100 -0.004 0.000 0.784 32 G HN 0.384 nan 8.290 nan 0.000 0.543 33 E N -0.168 120.029 120.200 -0.004 0.000 2.502 33 E HA 0.085 4.435 4.350 0.000 0.000 0.194 33 E C 1.377 177.975 176.600 -0.003 0.000 1.062 33 E CA -0.296 56.102 56.400 -0.003 0.000 0.867 33 E CB 0.243 29.941 29.700 -0.004 0.000 0.888 33 E HN 0.340 nan 8.360 nan 0.000 0.510 34 R N 0.000 120.498 120.500 -0.003 0.000 2.786 34 R HA 0.000 4.340 4.340 0.000 0.000 0.208 34 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 34 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535