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 2i9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAAEAYAKRI AEAMAKG 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 S HA 0.000 4.481 4.470 0.018 0.000 0.327 1 S C 0.000 174.620 174.600 0.034 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 A N 2.092 124.930 122.820 0.032 0.000 1.908 2 A HA -0.163 4.184 4.320 0.046 0.000 0.218 2 A C 1.524 179.157 177.584 0.080 0.000 1.181 2 A CA 2.820 54.882 52.037 0.042 0.000 0.627 2 A CB -0.270 18.740 19.000 0.016 0.000 0.818 2 A HN 0.426 8.589 8.150 0.022 0.000 0.445 3 A N -4.341 118.522 122.820 0.072 0.000 2.121 3 A HA -0.071 4.360 4.320 0.184 0.000 0.218 3 A C 2.101 179.760 177.584 0.125 0.000 1.154 3 A CA 2.315 54.425 52.037 0.121 0.000 0.679 3 A CB -0.776 18.271 19.000 0.078 0.000 0.795 3 A HN 0.371 8.548 8.150 0.046 0.000 0.458 4 E N -2.193 118.053 120.200 0.077 0.000 2.318 4 E HA -0.101 4.275 4.350 0.044 0.000 0.193 4 E C 1.513 178.140 176.600 0.045 0.000 0.998 4 E CA 1.928 58.358 56.400 0.050 0.000 0.859 4 E CB 0.065 29.784 29.700 0.032 0.000 0.812 4 E HN -0.344 7.867 8.360 0.065 0.188 0.492 5 A N -0.424 122.436 122.820 0.067 0.000 1.997 5 A HA 0.004 4.342 4.320 0.030 0.000 0.212 5 A C 1.529 179.160 177.584 0.078 0.000 1.178 5 A CA 2.196 54.267 52.037 0.058 0.000 0.698 5 A CB -0.159 18.875 19.000 0.057 0.000 0.842 5 A HN -0.372 7.678 8.150 0.083 0.150 0.458 6 Y N -0.206 120.094 120.300 -0.000 0.000 2.144 6 Y HA -0.423 4.127 4.550 -0.000 0.000 0.279 6 Y C 0.803 176.703 175.900 -0.000 0.000 1.099 6 Y CA 3.086 61.186 58.100 -0.000 0.000 1.087 6 Y CB 0.272 38.732 38.460 -0.000 0.000 1.007 6 Y HN -0.159 8.261 8.280 0.233 0.000 0.482 7 A N -1.830 120.778 122.820 -0.354 0.000 1.971 7 A HA -0.504 3.310 4.320 -0.844 0.000 0.222 7 A C 1.973 179.386 177.584 -0.284 0.000 1.182 7 A CA 3.352 55.130 52.037 -0.431 0.000 0.649 7 A CB -1.162 17.808 19.000 -0.051 0.000 0.818 7 A HN -0.035 8.274 8.150 0.264 0.000 0.458 8 K N -2.304 118.006 120.400 -0.150 0.000 2.032 8 K HA -0.392 3.883 4.320 -0.076 0.000 0.218 8 K C 2.447 178.972 176.600 -0.125 0.000 1.054 8 K CA 3.316 59.544 56.287 -0.099 0.000 0.941 8 K CB -0.463 32.007 32.500 -0.050 0.000 0.720 8 K HN -0.018 8.160 8.250 -0.092 0.017 0.449 9 R N -2.505 117.906 120.500 -0.148 0.000 2.088 9 R HA -0.354 3.934 4.340 -0.085 0.000 0.232 9 R C 2.419 178.622 176.300 -0.160 0.000 1.136 9 R CA 2.611 58.634 56.100 -0.129 0.000 0.926 9 R CB -0.422 29.813 30.300 -0.108 0.000 0.837 9 R HN -0.634 7.547 8.270 -0.149 0.000 0.429 10 I N -0.464 119.942 120.570 -0.274 0.000 2.109 10 I HA -0.572 3.492 4.170 -0.176 0.000 0.233 10 I C 1.964 177.994 176.117 -0.145 0.000 1.005 10 I CA 1.872 63.027 61.300 -0.242 0.000 1.294 10 I CB -2.145 35.619 38.000 -0.393 0.000 1.005 10 I HN -0.729 7.237 8.210 -0.407 0.000 0.392 11 A N -1.060 121.674 122.820 -0.143 0.000 1.929 11 A HA -0.449 3.829 4.320 -0.070 0.000 0.221 11 A C 2.022 179.567 177.584 -0.064 0.000 1.211 11 A CA 2.928 54.914 52.037 -0.085 0.000 0.657 11 A CB -0.798 18.157 19.000 -0.073 0.000 0.827 11 A HN -0.155 7.880 8.150 -0.191 0.000 0.462 12 E N -1.405 118.754 120.200 -0.068 0.000 2.007 12 E HA -0.289 4.038 4.350 -0.039 0.000 0.194 12 E C 2.237 178.812 176.600 -0.042 0.000 0.999 12 E CA 2.410 58.781 56.400 -0.048 0.000 0.811 12 E CB 0.222 29.894 29.700 -0.047 0.000 0.762 12 E HN -0.376 7.841 8.360 -0.085 0.091 0.450 13 A N -0.679 122.112 122.820 -0.049 0.000 2.084 13 A HA -0.220 4.083 4.320 -0.029 0.000 0.221 13 A C 1.863 179.428 177.584 -0.031 0.000 1.161 13 A CA 2.639 54.654 52.037 -0.037 0.000 0.653 13 A CB -0.371 18.606 19.000 -0.039 0.000 0.802 13 A HN -0.160 7.952 8.150 -0.062 0.000 0.457 14 M N -4.232 115.346 119.600 -0.037 0.000 2.608 14 M HA -0.043 4.424 4.480 -0.022 0.000 0.224 14 M C -0.152 176.134 176.300 -0.022 0.000 1.204 14 M CA 0.444 55.727 55.300 -0.028 0.000 0.984 14 M CB -0.361 32.219 32.600 -0.033 0.000 1.691 14 M HN 0.007 8.114 8.290 -0.049 0.153 0.469 15 A N -1.494 121.313 122.820 -0.022 0.000 1.948 15 A HA 0.260 4.571 4.320 -0.015 0.000 0.197 15 A C -0.693 176.883 177.584 -0.014 0.000 1.911 15 A CA 0.093 52.119 52.037 -0.017 0.000 1.011 15 A CB 1.330 20.318 19.000 -0.019 0.000 1.119 15 A HN 0.113 8.053 8.150 -0.024 0.196 0.621 16 K N -0.426 119.965 120.400 -0.015 0.000 3.356 16 K HA -0.353 3.960 4.320 -0.012 0.000 0.270 16 K C -0.607 175.987 176.600 -0.009 0.000 0.901 16 K CA 0.464 56.744 56.287 -0.012 0.000 0.688 16 K CB -1.166 31.328 32.500 -0.011 0.000 1.460 16 K HN -0.269 7.971 8.250 -0.018 0.000 0.458 17 G N 0.000 108.794 108.800 -0.009 0.000 0.000 17 G HA2 0.000 nan 3.960 nan 0.000 0.000 17 G HA3 0.000 3.955 3.960 -0.008 0.000 0.000 17 G CA 0.000 45.095 45.100 -0.008 0.000 0.000 17 G HN 0.000 8.286 8.290 -0.011 -0.002 0.000