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 1opi_1_B DATA FIRST_RESID 13 DATA SEQUENCE PSKKRKRSRW NQD 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 13 P HA 0.000 4.427 4.420 0.012 0.000 0.216 13 P C 0.000 177.308 177.300 0.013 0.000 1.155 13 P CA 0.000 63.107 63.100 0.012 0.000 0.800 13 P CB 0.000 31.708 31.700 0.013 0.000 0.726 14 S N 2.110 117.819 115.700 0.014 0.000 2.677 14 S HA 0.166 4.645 4.470 0.014 0.000 0.290 14 S C -0.524 174.088 174.600 0.020 0.000 1.124 14 S CA -0.787 57.422 58.200 0.015 0.000 1.017 14 S CB 0.891 64.098 63.200 0.011 0.000 1.215 14 S HN -0.067 8.251 8.310 0.014 0.000 0.524 15 K N 0.367 120.779 120.400 0.019 0.000 3.244 15 K HA -0.149 4.183 4.320 0.021 0.000 0.270 15 K C -0.576 176.046 176.600 0.036 0.000 1.016 15 K CA 1.059 57.361 56.287 0.025 0.000 0.754 15 K CB -1.448 31.066 32.500 0.024 0.000 1.326 15 K HN 0.302 8.561 8.250 0.016 0.000 0.465 16 K N -2.320 118.099 120.400 0.033 0.000 2.403 16 K HA -0.065 4.285 4.320 0.050 0.000 0.199 16 K C 0.371 176.995 176.600 0.040 0.000 1.199 16 K CA 0.244 56.554 56.287 0.039 0.000 0.924 16 K CB 1.124 33.641 32.500 0.029 0.000 1.137 16 K HN 0.128 8.394 8.250 0.026 0.000 0.510 17 R N 0.991 121.510 120.500 0.031 0.000 2.797 17 R HA 0.227 4.588 4.340 0.036 0.000 0.274 17 R C -1.199 175.114 176.300 0.022 0.000 1.652 17 R CA 0.353 56.470 56.100 0.029 0.000 1.175 17 R CB 0.429 30.743 30.300 0.023 0.000 1.283 17 R HN -0.399 7.886 8.270 0.026 0.000 0.513 18 K N 1.886 122.300 120.400 0.022 0.000 3.130 18 K HA 0.008 4.335 4.320 0.013 0.000 0.201 18 K C -0.262 176.345 176.600 0.011 0.000 1.981 18 K CA 0.571 56.866 56.287 0.014 0.000 1.473 18 K CB 1.326 33.833 32.500 0.010 0.000 2.283 18 K HN 0.091 8.359 8.250 0.029 0.000 0.609 19 R N 1.335 121.841 120.500 0.010 0.000 2.435 19 R HA 0.198 4.538 4.340 -0.000 0.000 0.308 19 R C -1.070 175.232 176.300 0.003 0.000 0.975 19 R CA -0.578 55.522 56.100 -0.000 0.000 0.867 19 R CB 1.451 31.743 30.300 -0.015 0.000 1.171 19 R HN -0.158 8.121 8.270 0.015 0.000 0.470 20 S N 4.776 120.482 115.700 0.010 0.000 2.525 20 S HA 0.005 4.516 4.470 0.069 0.000 0.285 20 S C 0.374 174.950 174.600 -0.038 0.000 1.283 20 S CA 0.585 58.802 58.200 0.028 0.000 1.072 20 S CB 0.606 63.832 63.200 0.043 0.000 0.867 20 S HN 0.303 8.619 8.310 0.009 0.000 0.492 21 R N 2.218 122.663 120.500 -0.092 0.000 2.509 21 R HA 0.145 4.303 4.340 -0.304 0.000 0.300 21 R C -0.975 174.887 176.300 -0.730 0.000 0.985 21 R CA 0.316 56.175 56.100 -0.402 0.000 1.092 21 R CB 0.557 30.557 30.300 -0.500 0.000 1.237 21 R HN 0.532 8.824 8.270 0.037 0.000 0.546 22 W N -0.491 120.809 121.300 -0.000 0.000 1.139 22 W HA 0.258 4.918 4.660 -0.000 0.000 0.302 22 W C -0.620 175.899 176.519 -0.000 0.000 0.847 22 W CA -0.482 56.863 57.345 -0.000 0.000 1.982 22 W CB -0.812 28.648 29.460 -0.000 0.000 1.803 22 W HN -0.076 8.091 8.180 0.094 0.069 0.492 23 N N 1.807 120.575 118.700 0.115 0.000 2.386 23 N HA 0.080 4.877 4.740 0.095 0.000 0.291 23 N C 0.253 175.810 175.510 0.078 0.000 1.309 23 N CA 0.509 53.608 53.050 0.081 0.000 0.948 23 N CB 0.988 39.494 38.487 0.032 0.000 1.083 23 N HN -0.138 8.260 8.380 0.031 0.000 0.527 24 Q N -3.039 116.791 119.800 0.049 0.000 1.969 24 Q HA 0.130 4.496 4.340 0.044 0.000 0.177 24 Q C -1.048 174.967 176.000 0.026 0.000 0.686 24 Q CA 0.062 55.890 55.803 0.042 0.000 0.788 24 Q CB 0.637 29.404 28.738 0.048 0.000 1.223 24 Q HN 0.222 8.515 8.270 0.038 0.000 0.391 25 D N 0.000 120.414 120.400 0.023 0.000 0.000 25 D HA 0.000 4.648 4.640 0.013 0.000 0.000 25 D CA 0.000 54.009 54.000 0.015 0.000 0.000 25 D CB 0.000 40.809 40.800 0.015 0.000 0.000 25 D HN 0.000 8.386 8.370 0.027 0.000 0.000