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 2bbu_1_B DATA FIRST_RESID 157 DATA SEQUENCE STASTVEXST VVHSG 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 157 S HA 0.000 4.470 4.470 0.000 0.000 0.327 157 S C 0.000 174.600 174.600 0.001 0.000 1.055 157 S CA 0.000 58.200 58.200 0.000 0.000 1.107 157 S CB 0.000 63.200 63.200 0.000 0.000 0.593 158 T N 9.010 123.565 114.554 0.001 0.000 3.766 158 T HA 0.331 4.681 4.350 0.001 0.000 0.327 158 T C -0.768 173.933 174.700 0.001 0.000 1.595 158 T CA 0.649 62.749 62.100 0.001 0.000 1.204 158 T CB -1.288 67.580 68.868 0.001 0.000 1.245 158 T HN 0.384 8.624 8.240 0.000 0.000 0.875 159 A N 4.565 127.386 122.820 0.001 0.000 3.326 159 A HA 0.015 4.335 4.320 0.001 0.000 0.111 159 A C -1.392 176.193 177.584 0.001 0.000 1.356 159 A CA 0.447 52.484 52.037 0.001 0.000 1.623 159 A CB 0.688 19.688 19.000 0.001 0.000 1.477 159 A HN -0.384 7.728 8.150 0.001 0.038 0.652 160 S N 1.907 117.607 115.700 0.001 0.000 2.443 160 S HA -0.025 4.446 4.470 0.002 0.000 0.284 160 S C 0.068 174.669 174.600 0.002 0.000 1.206 160 S CA 1.118 59.319 58.200 0.002 0.000 1.074 160 S CB -0.133 63.068 63.200 0.002 0.000 0.963 160 S HN 0.180 8.490 8.310 0.001 0.000 0.501 161 T N 3.982 118.537 114.554 0.002 0.000 3.105 161 T HA 0.141 4.492 4.350 0.002 0.000 0.257 161 T C 0.756 175.457 174.700 0.002 0.000 0.949 161 T CA 0.524 62.625 62.100 0.002 0.000 0.959 161 T CB 0.886 69.755 68.868 0.002 0.000 1.205 161 T HN 0.229 8.470 8.240 0.002 0.000 0.496 162 V N 3.106 123.021 119.914 0.003 0.000 2.085 162 V HA -0.116 4.006 4.120 0.004 0.000 0.282 162 V C -0.448 175.649 176.094 0.004 0.000 1.787 162 V CA 1.018 63.320 62.300 0.004 0.000 1.715 162 V CB -1.883 29.943 31.823 0.004 0.000 1.501 162 V HN 0.040 8.231 8.190 0.003 0.000 0.506 166 T N 1.669 116.253 114.554 0.049 0.000 2.671 166 T HA 0.359 4.758 4.350 0.083 0.000 0.300 166 T C -1.722 173.028 174.700 0.083 0.000 1.238 166 T CA -0.430 61.730 62.100 0.100 0.000 1.020 166 T CB 0.969 69.981 68.868 0.241 0.000 1.503 166 T HN -0.150 8.101 8.240 0.019 0.000 0.497 167 V N 1.851 121.830 119.914 0.107 0.000 2.735 167 V HA 0.202 4.353 4.120 0.051 0.000 0.310 167 V C -0.936 175.220 176.094 0.103 0.000 1.061 167 V CA -0.880 61.465 62.300 0.075 0.000 0.913 167 V CB 3.404 35.255 31.823 0.046 0.000 1.005 167 V HN 0.035 8.300 8.190 0.125 0.000 0.428 168 V N 2.138 122.097 119.914 0.075 0.000 5.844 168 V HA -0.408 3.752 4.120 0.066 0.000 0.140 168 V C -0.489 175.686 176.094 0.135 0.000 0.731 168 V CA 0.968 63.315 62.300 0.079 0.000 0.497 168 V CB -0.206 31.645 31.823 0.046 0.000 0.326 168 V HN 0.284 8.503 8.190 0.049 0.000 0.368 169 H N 3.738 122.808 119.070 -0.000 0.000 2.371 169 H HA -0.261 4.295 4.556 -0.000 0.000 0.292 169 H C 0.650 175.978 175.328 -0.000 0.000 1.066 169 H CA 2.401 58.449 56.048 -0.000 0.000 1.153 169 H CB 0.315 30.077 29.762 -0.000 0.000 1.375 169 H HN 0.145 8.564 8.280 0.233 0.000 0.558 170 S N -2.756 113.023 115.700 0.132 0.000 3.627 170 S HA -0.001 4.479 4.470 0.018 0.000 0.190 170 S C -0.074 174.553 174.600 0.044 0.000 0.880 170 S CA -0.037 58.192 58.200 0.048 0.000 0.894 170 S CB 3.053 66.276 63.200 0.039 0.000 1.095 170 S HN -0.208 8.221 8.310 0.198 0.000 0.655 171 G N 0.000 108.828 108.800 0.047 0.000 0.000 171 G HA2 0.000 nan 3.960 nan 0.000 0.000 171 G HA3 0.000 3.974 3.960 0.023 0.000 0.000 171 G CA 0.000 45.119 45.100 0.031 0.000 0.000 171 G HN 0.000 8.324 8.290 0.057 0.000 0.000