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 2r2m_1_A DATA FIRST_RESID 7 DATA SEQUENCE ADCGLRPLFE KKSLEDKTER ELLESY 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.588 177.584 0.007 0.000 1.274 7 A CA 0.000 52.040 52.037 0.005 0.000 0.836 7 A CB 0.000 19.003 19.000 0.005 0.000 0.831 8 D N 0.653 121.059 120.400 0.009 0.000 2.462 8 D HA 0.238 4.881 4.640 0.005 0.000 0.221 8 D C 0.737 177.046 176.300 0.014 0.000 1.173 8 D CA 0.559 54.566 54.000 0.012 0.000 0.831 8 D CB -0.020 40.788 40.800 0.012 0.000 1.001 8 D HN 0.689 nan 8.370 nan 0.000 0.499 9 C N -1.095 118.212 119.300 0.012 0.000 2.665 9 C HA 0.592 5.055 4.460 0.005 0.000 0.416 9 C C 1.965 176.965 174.990 0.016 0.000 1.305 9 C CA 0.202 59.228 59.018 0.013 0.000 1.903 9 C CB 0.019 27.765 27.740 0.009 0.000 2.704 9 C HN 0.561 nan 8.230 nan 0.000 0.629 10 G N 2.251 111.062 108.800 0.018 0.000 2.184 10 G HA2 -0.221 3.742 3.960 0.005 0.000 0.264 10 G HA3 -0.221 3.742 3.960 0.005 0.000 0.264 10 G C -0.265 174.653 174.900 0.030 0.000 0.975 10 G CA 0.497 45.609 45.100 0.020 0.000 0.642 10 G HN 1.005 nan 8.290 nan 0.000 0.536 11 L N 0.941 122.185 121.223 0.035 0.000 2.294 11 L HA 0.501 4.844 4.340 0.005 0.000 0.283 11 L C 0.733 177.640 176.870 0.062 0.000 1.015 11 L CA -0.929 53.939 54.840 0.047 0.000 0.831 11 L CB 1.295 43.376 42.059 0.038 0.000 1.217 11 L HN 0.084 nan 8.230 nan 0.000 0.420 12 R N 3.828 124.386 120.500 0.096 0.000 2.298 12 R HA 0.177 4.519 4.340 0.005 0.000 0.310 12 R C -1.605 174.762 176.300 0.111 0.000 1.068 12 R CA -1.602 54.578 56.100 0.132 0.000 0.957 12 R CB 0.627 31.069 30.300 0.236 0.000 1.003 12 R HN 0.301 nan 8.270 nan 0.000 0.454 13 P HA -0.202 nan 4.420 nan 0.000 0.216 13 P C 0.639 177.927 177.300 -0.020 0.000 1.154 13 P CA 1.461 64.575 63.100 0.023 0.000 0.865 13 P CB 0.205 31.914 31.700 0.015 0.000 0.789 14 L N -4.415 116.782 121.223 -0.044 0.000 2.592 14 L HA 0.134 4.477 4.340 0.005 0.000 0.227 14 L C 1.232 177.740 176.870 -0.603 0.000 1.127 14 L CA 0.315 54.978 54.840 -0.296 0.000 0.884 14 L CB -0.168 41.669 42.059 -0.370 0.000 1.065 14 L HN -0.040 nan 8.230 nan 0.000 0.457 15 F N -0.698 119.255 119.950 0.005 0.000 1.996 15 F HA 0.134 4.662 4.527 0.001 0.000 0.222 15 F C 2.118 177.922 175.800 0.006 0.000 1.203 15 F CA -0.304 57.699 58.000 0.005 0.000 1.296 15 F CB -0.274 38.729 39.000 0.006 0.000 1.782 15 F HN -0.306 nan 8.300 nan 0.000 0.334 16 E N 1.067 121.400 120.200 0.221 0.000 2.114 16 E HA -0.186 4.167 4.350 0.005 0.000 0.199 16 E C 1.791 178.433 176.600 0.069 0.000 1.008 16 E CA 1.476 57.945 56.400 0.116 0.000 0.810 16 E CB -0.202 29.552 29.700 0.091 0.000 0.739 16 E HN 0.097 nan 8.360 nan 0.000 0.456 17 K N 0.346 120.780 120.400 0.056 0.000 2.283 17 K HA -0.060 4.263 4.320 0.005 0.000 0.202 17 K C 1.289 177.894 176.600 0.009 0.000 1.048 17 K CA 0.907 57.209 56.287 0.026 0.000 0.948 17 K CB 0.072 32.584 32.500 0.019 0.000 0.742 17 K HN 0.126 nan 8.250 nan 0.000 0.458 18 K N -0.053 120.347 120.400 -0.001 0.000 2.358 18 K HA 0.075 4.398 4.320 0.005 0.000 0.200 18 K C 0.257 176.856 176.600 -0.001 0.000 1.030 18 K CA -0.011 56.265 56.287 -0.019 0.000 1.097 18 K CB 0.575 33.037 32.500 -0.064 0.000 0.862 18 K HN -0.099 nan 8.250 nan 0.000 0.534 19 S N 1.037 116.752 115.700 0.025 0.000 3.587 19 S HA -0.146 4.327 4.470 0.005 0.000 0.337 19 S C -0.140 174.488 174.600 0.047 0.000 1.119 19 S CA 0.249 58.472 58.200 0.038 0.000 0.976 19 S CB -1.353 61.861 63.200 0.024 0.000 0.922 19 S HN 0.257 nan 8.310 nan 0.000 0.503 20 L N 1.214 122.475 121.223 0.062 0.000 2.334 20 L HA 0.588 4.931 4.340 0.005 0.000 0.275 20 L C 0.582 177.597 176.870 0.241 0.000 1.036 20 L CA -0.693 54.203 54.840 0.094 0.000 0.807 20 L CB 1.314 43.371 42.059 -0.004 0.000 1.231 20 L HN 0.291 nan 8.230 nan 0.000 0.438 21 E N 0.749 121.078 120.200 0.215 0.000 2.204 21 E HA 0.224 4.577 4.350 0.005 0.000 0.276 21 E C -1.208 175.537 176.600 0.241 0.000 0.974 21 E CA -0.825 55.692 56.400 0.195 0.000 0.815 21 E CB 1.695 31.445 29.700 0.083 0.000 1.119 21 E HN 0.572 nan 8.360 nan 0.000 0.393 22 D N 0.847 121.248 120.400 0.002 0.000 2.377 22 D HA 0.017 4.660 4.640 0.005 0.000 0.245 22 D C 0.464 176.739 176.300 -0.042 0.000 1.196 22 D CA -0.362 53.559 54.000 -0.131 0.000 0.962 22 D CB 0.813 41.239 40.800 -0.624 0.000 1.127 22 D HN 0.187 nan 8.370 nan 0.000 0.471 23 K N -1.162 119.225 120.400 -0.022 0.000 2.280 23 K HA -0.083 4.240 4.320 0.005 0.000 0.202 23 K C 1.173 177.753 176.600 -0.033 0.000 1.047 23 K CA 1.643 57.925 56.287 -0.009 0.000 0.942 23 K CB -0.222 32.279 32.500 0.001 0.000 0.739 23 K HN 0.728 nan 8.250 nan 0.000 0.457 24 T N -2.904 111.614 114.554 -0.061 0.000 3.087 24 T HA 0.074 4.427 4.350 0.005 0.000 0.283 24 T C 1.205 175.859 174.700 -0.077 0.000 0.956 24 T CA -0.373 61.690 62.100 -0.062 0.000 0.894 24 T CB 0.186 69.020 68.868 -0.057 0.000 1.160 24 T HN 0.276 nan 8.240 nan 0.000 0.532 25 E N 1.791 121.939 120.200 -0.086 0.000 2.204 25 E HA -0.168 4.185 4.350 0.005 0.000 0.195 25 E C 2.211 178.759 176.600 -0.087 0.000 0.990 25 E CA 0.511 56.859 56.400 -0.087 0.000 0.821 25 E CB -0.283 29.366 29.700 -0.086 0.000 0.750 25 E HN 0.467 nan 8.360 nan 0.000 0.477 26 R N 1.304 121.760 120.500 -0.073 0.000 2.096 26 R HA -0.200 4.143 4.340 0.005 0.000 0.235 26 R C 2.356 178.588 176.300 -0.113 0.000 1.127 26 R CA 1.756 57.810 56.100 -0.076 0.000 0.968 26 R CB -0.142 30.129 30.300 -0.049 0.000 0.861 26 R HN 0.358 nan 8.270 nan 0.000 0.440 27 E N 0.082 120.217 120.200 -0.107 0.000 2.097 27 E HA -0.238 4.115 4.350 0.005 0.000 0.196 27 E C 1.703 178.181 176.600 -0.203 0.000 1.000 27 E CA 1.347 57.674 56.400 -0.123 0.000 0.804 27 E CB 0.031 29.677 29.700 -0.090 0.000 0.740 27 E HN 0.207 nan 8.360 nan 0.000 0.454 28 L N 0.712 121.795 121.223 -0.235 0.000 1.976 28 L HA -0.208 4.135 4.340 0.005 0.000 0.209 28 L C 2.476 178.832 176.870 -0.857 0.000 1.071 28 L CA 1.545 56.133 54.840 -0.419 0.000 0.746 28 L CB -1.005 40.916 42.059 -0.229 0.000 0.890 28 L HN 0.265 nan 8.230 nan 0.000 0.432 29 L N -1.018 119.890 121.223 -0.526 0.000 2.083 29 L HA -0.218 4.124 4.340 0.005 0.000 0.209 29 L C 2.302 178.971 176.870 -0.336 0.000 1.083 29 L CA 1.169 55.757 54.840 -0.422 0.000 0.752 29 L CB -0.609 41.381 42.059 -0.115 0.000 0.899 29 L HN 0.360 nan 8.230 nan 0.000 0.433 30 E N -0.195 119.852 120.200 -0.255 0.000 2.347 30 E HA -0.135 4.218 4.350 0.005 0.000 0.196 30 E C 2.215 178.724 176.600 -0.151 0.000 1.008 30 E CA 1.128 57.438 56.400 -0.150 0.000 0.852 30 E CB 0.042 29.679 29.700 -0.104 0.000 0.783 30 E HN 0.544 nan 8.360 nan 0.000 0.505 31 S N -0.259 115.279 115.700 -0.269 0.000 2.470 31 S HA -0.033 4.440 4.470 0.005 0.000 0.225 31 S C 0.714 175.313 174.600 -0.003 0.000 1.006 31 S CA -0.053 58.054 58.200 -0.155 0.000 0.934 31 S CB -0.131 62.965 63.200 -0.173 0.000 0.778 31 S HN 0.031 nan 8.310 nan 0.000 0.517 32 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 32 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 32 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 32 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 32 Y HN 0.000 nan 8.280 nan 0.000 0.758