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 1rpv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRQARRNRAR RWRARQR 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 T HA 0.000 4.353 4.350 0.005 0.000 0.228 2 T C 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 R N 2.735 123.236 120.500 0.002 0.000 2.328 3 R HA -0.133 4.207 4.340 -0.000 0.000 0.207 3 R C 0.505 176.805 176.300 0.001 0.000 1.056 3 R CA 1.438 57.538 56.100 0.001 0.000 1.016 3 R CB -0.305 29.995 30.300 0.000 0.000 0.872 3 R HN 0.377 8.649 8.270 0.002 0.000 0.471 4 Q N -4.088 115.713 119.800 0.002 0.000 2.084 4 Q HA 0.319 4.659 4.340 0.001 0.000 0.230 4 Q C -0.590 175.413 176.000 0.006 0.000 0.806 4 Q CA -0.986 54.819 55.803 0.003 0.000 1.083 4 Q CB 0.561 29.301 28.738 0.004 0.000 1.208 4 Q HN -0.294 7.900 8.270 0.003 0.078 0.462 5 A N 1.017 123.841 122.820 0.006 0.000 1.933 5 A HA -0.248 4.262 4.320 0.011 -0.183 0.218 5 A C 1.067 178.658 177.584 0.011 0.000 1.175 5 A CA 2.980 55.023 52.037 0.009 0.000 0.628 5 A CB -0.190 18.815 19.000 0.008 0.000 0.814 5 A HN -0.355 7.624 8.150 0.004 0.173 0.444 6 R N -2.472 118.032 120.500 0.006 0.000 2.152 6 R HA -0.287 4.057 4.340 0.007 0.000 0.232 6 R C 1.896 178.200 176.300 0.007 0.000 1.117 6 R CA 2.720 58.823 56.100 0.004 0.000 0.981 6 R CB -0.252 30.044 30.300 -0.006 0.000 0.870 6 R HN 0.326 8.581 8.270 0.003 0.017 0.451 7 R N -2.120 118.385 120.500 0.009 0.000 2.090 7 R HA -0.232 4.114 4.340 0.010 0.000 0.228 7 R C 2.207 178.523 176.300 0.027 0.000 1.110 7 R CA 3.553 59.661 56.100 0.013 0.000 0.973 7 R CB -0.252 30.054 30.300 0.010 0.000 0.869 7 R HN -0.279 7.829 8.270 0.007 0.167 0.440 8 N N -0.284 118.432 118.700 0.026 0.000 2.216 8 N HA -0.251 4.509 4.740 0.034 0.000 0.183 8 N C 1.755 177.293 175.510 0.047 0.000 1.017 8 N CA 3.435 56.505 53.050 0.033 0.000 0.861 8 N CB -0.449 38.053 38.487 0.025 0.000 0.986 8 N HN -0.631 7.639 8.380 0.020 0.122 0.428 9 R N -0.825 119.702 120.500 0.046 0.000 2.115 9 R HA -0.215 4.167 4.340 0.069 0.000 0.230 9 R C 2.062 178.425 176.300 0.106 0.000 1.111 9 R CA 2.295 58.434 56.100 0.065 0.000 0.976 9 R CB -0.813 29.514 30.300 0.045 0.000 0.870 9 R HN -0.054 8.131 8.270 0.033 0.105 0.445 10 A N -0.994 121.875 122.820 0.081 0.000 1.968 10 A HA -0.118 4.279 4.320 0.128 0.000 0.217 10 A C 2.286 179.975 177.584 0.174 0.000 1.169 10 A CA 2.650 54.753 52.037 0.109 0.000 0.638 10 A CB -0.652 18.370 19.000 0.035 0.000 0.812 10 A HN -0.021 8.052 8.150 0.051 0.108 0.446 11 R N -1.821 118.747 120.500 0.114 0.000 2.115 11 R HA -0.222 4.179 4.340 0.103 0.000 0.226 11 R C 2.562 178.920 176.300 0.097 0.000 1.100 11 R CA 2.571 58.728 56.100 0.096 0.000 0.980 11 R CB -0.157 30.178 30.300 0.058 0.000 0.875 11 R HN -0.411 7.774 8.270 0.084 0.135 0.445 12 R N -0.147 120.417 120.500 0.107 0.000 2.093 12 R HA -0.196 4.171 4.340 0.045 0.000 0.224 12 R C 2.263 178.623 176.300 0.100 0.000 1.101 12 R CA 3.110 59.258 56.100 0.081 0.000 0.979 12 R CB -0.306 30.040 30.300 0.077 0.000 0.877 12 R HN -0.271 7.920 8.270 0.112 0.146 0.441 13 W N -0.353 120.947 121.300 -0.000 0.000 2.402 13 W HA -0.263 4.397 4.660 -0.000 0.000 0.286 13 W C 1.522 178.041 176.519 -0.000 0.000 1.221 13 W CA 3.800 61.145 57.345 -0.000 0.000 1.257 13 W CB 0.282 29.742 29.460 -0.000 0.000 1.120 13 W HN -0.121 8.134 8.180 0.305 0.108 0.551 14 R N -1.197 119.432 120.500 0.215 0.000 2.090 14 R HA -0.379 4.018 4.340 0.095 0.000 0.228 14 R C 1.170 177.437 176.300 -0.054 0.000 1.110 14 R CA 2.733 58.891 56.100 0.097 0.000 0.973 14 R CB -0.012 30.374 30.300 0.143 0.000 0.869 14 R HN -0.292 8.008 8.270 0.268 0.131 0.440 15 A N -3.152 119.646 122.820 -0.037 0.000 2.119 15 A HA -0.120 4.170 4.320 -0.049 0.000 0.217 15 A C 1.656 179.166 177.584 -0.123 0.000 1.153 15 A CA 2.303 54.305 52.037 -0.059 0.000 0.692 15 A CB -0.466 18.520 19.000 -0.024 0.000 0.799 15 A HN -0.185 7.759 8.150 0.014 0.214 0.458 16 R N -3.663 116.709 120.500 -0.214 0.000 2.290 16 R HA 0.011 4.225 4.340 -0.210 0.000 0.197 16 R C -0.467 175.559 176.300 -0.457 0.000 0.913 16 R CA 0.808 56.721 56.100 -0.311 0.000 1.040 16 R CB 0.976 31.061 30.300 -0.359 0.000 0.992 16 R HN -0.358 7.668 8.270 -0.214 0.116 0.500 17 Q N -2.091 117.396 119.800 -0.521 0.000 3.075 17 Q HA 0.035 4.124 4.340 -0.419 0.000 0.318 17 Q C -1.426 174.429 176.000 -0.241 0.000 0.907 17 Q CA -1.330 54.159 55.803 -0.523 0.000 0.882 17 Q CB 0.136 28.211 28.738 -1.105 0.000 1.386 17 Q HN -0.595 7.223 8.270 -0.420 0.200 0.408 18 R N 0.000 120.403 120.500 -0.161 0.000 0.000 18 R HA 0.000 4.368 4.340 -0.062 -0.065 0.000 18 R CA 0.000 56.051 56.100 -0.082 0.000 0.000 18 R CB 0.000 30.260 30.300 -0.067 0.000 0.000 18 R HN 0.000 8.165 8.270 -0.175 0.000 0.000