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 1pao_1_A DATA FIRST_RESID 128 DATA SEQUENCE AcKSTQDPMF TPKGcDN 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 128 A HA 0.000 4.334 4.320 0.023 0.000 0.244 128 A C 0.000 177.603 177.584 0.031 0.000 1.274 128 A CA 0.000 52.050 52.037 0.021 0.000 0.836 128 A CB 0.000 19.011 19.000 0.018 0.000 0.831 129 c N 1.179 119.805 118.600 0.044 0.000 2.351 129 c HA 0.307 4.916 4.570 0.066 0.000 0.359 129 c C -0.042 174.105 174.090 0.094 0.000 1.193 129 c CA -1.946 54.427 56.329 0.073 0.000 2.270 129 c CB 1.154 43.711 42.510 0.079 0.000 2.369 129 c HN 0.042 8.296 8.230 0.041 0.000 0.553 130 K N 2.035 122.508 120.400 0.121 0.000 2.276 130 K HA 0.078 4.430 4.320 0.053 0.000 0.283 130 K C -0.190 176.474 176.600 0.106 0.000 1.044 130 K CA -0.141 56.200 56.287 0.089 0.000 0.944 130 K CB 1.059 33.598 32.500 0.064 0.000 1.012 130 K HN 0.257 8.590 8.250 0.138 0.000 0.472 131 S N 4.166 119.881 115.700 0.024 0.000 2.681 131 S HA 0.091 4.765 4.470 0.049 -0.174 0.313 131 S C -0.152 174.324 174.600 -0.205 0.000 1.137 131 S CA 0.068 58.248 58.200 -0.032 0.000 1.045 131 S CB -0.020 63.179 63.200 -0.003 0.000 1.208 131 S HN 0.295 8.614 8.310 0.014 0.000 0.523 132 T N 6.867 121.094 114.554 -0.544 0.000 3.135 132 T HA 0.086 4.214 4.350 -0.370 0.000 0.357 132 T C -1.500 172.536 174.700 -1.105 0.000 1.112 132 T CA 0.215 61.937 62.100 -0.630 0.000 1.290 132 T CB 1.507 70.112 68.868 -0.440 0.000 1.018 132 T HN -0.274 7.513 8.240 -0.754 0.000 0.527 133 Q N 4.022 123.462 119.800 -0.600 0.000 2.369 133 Q HA -0.025 4.058 4.340 -0.429 0.000 0.247 133 Q C -1.182 174.712 176.000 -0.177 0.000 1.083 133 Q CA 0.609 56.201 55.803 -0.353 0.000 0.905 133 Q CB 0.445 29.131 28.738 -0.087 0.000 1.305 133 Q HN 0.134 8.179 8.270 -0.375 0.000 0.465 134 D N 4.658 124.998 120.400 -0.101 0.000 2.531 134 D HA 0.353 4.980 4.640 -0.023 0.000 0.244 134 D C -1.160 175.189 176.300 0.082 0.000 1.090 134 D CA -2.666 51.328 54.000 -0.010 0.000 0.989 134 D CB 1.872 42.650 40.800 -0.037 0.000 1.433 134 D HN -0.487 7.828 8.370 -0.092 0.000 0.492 135 P HA -0.136 4.321 4.420 0.061 0.000 0.215 135 P C 0.202 177.548 177.300 0.076 0.000 1.153 135 P CA 1.772 64.909 63.100 0.060 0.000 0.853 135 P CB 0.481 32.202 31.700 0.035 0.000 0.788 136 M N -6.009 113.642 119.600 0.084 0.000 2.419 136 M HA -0.140 4.376 4.480 0.060 0.000 0.264 136 M C 0.105 176.489 176.300 0.139 0.000 1.082 136 M CA 0.322 55.675 55.300 0.087 0.000 1.119 136 M CB 0.216 32.859 32.600 0.071 0.000 1.398 136 M HN -0.511 7.824 8.290 0.074 0.000 0.453 137 F N 1.090 121.040 119.950 -0.000 0.000 2.399 137 F HA -0.027 4.500 4.527 -0.000 0.000 0.342 137 F C -1.242 174.558 175.800 -0.000 0.000 1.106 137 F CA 0.323 58.323 58.000 -0.000 0.000 1.196 137 F CB 1.434 40.434 39.000 -0.000 0.000 1.163 137 F HN -0.816 7.476 8.300 0.255 0.161 0.547 138 T N 6.639 121.009 114.554 -0.306 0.000 2.770 138 T HA 0.378 4.696 4.350 -0.054 0.000 0.297 138 T C -1.234 173.242 174.700 -0.374 0.000 0.997 138 T CA -4.222 57.740 62.100 -0.230 0.000 0.949 138 T CB 0.520 69.278 68.868 -0.182 0.000 0.941 138 T HN -0.002 7.877 8.240 -0.601 0.000 0.457 139 P HA -0.068 4.433 4.420 0.135 0.000 0.225 139 P C -0.604 176.676 177.300 -0.033 0.000 1.148 139 P CA 0.591 63.718 63.100 0.044 0.000 0.779 139 P CB 0.261 32.050 31.700 0.147 0.000 0.780 140 K N -0.471 119.889 120.400 -0.067 0.000 2.363 140 K HA -0.373 4.090 4.320 -0.027 -0.159 0.289 140 K C 0.938 177.490 176.600 -0.079 0.000 1.063 140 K CA 1.010 57.265 56.287 -0.054 0.000 0.967 140 K CB -0.848 31.624 32.500 -0.047 0.000 0.987 140 K HN -0.675 7.467 8.250 -0.080 0.060 0.473 141 G N 3.463 112.233 108.800 -0.050 0.000 2.279 141 G HA2 -0.310 3.632 3.960 -0.031 0.000 0.223 141 G HA3 -0.310 3.611 3.960 -0.066 0.000 0.223 141 G C -0.809 174.068 174.900 -0.039 0.000 1.015 141 G CA 0.104 45.175 45.100 -0.049 0.000 0.621 141 G HN 0.571 8.844 8.290 -0.028 0.000 0.506 142 c N 0.184 118.758 118.600 -0.044 0.000 3.162 142 c HA 0.268 4.856 4.570 0.030 0.000 0.253 142 c C -0.681 173.462 174.090 0.089 0.000 1.906 142 c CA -0.724 55.621 56.329 0.027 0.000 1.580 142 c CB 1.346 43.869 42.510 0.022 0.000 1.529 142 c HN -0.451 7.658 8.230 -0.075 0.077 0.769 143 D N 2.527 123.015 120.400 0.147 0.000 2.524 143 D HA 0.128 4.825 4.640 0.096 0.000 0.222 143 D C -1.438 174.908 176.300 0.078 0.000 1.142 143 D CA 0.926 55.003 54.000 0.128 0.000 0.973 143 D CB -1.242 39.667 40.800 0.181 0.000 1.025 143 D HN 0.046 8.523 8.370 0.178 0.000 0.519 144 N N 0.000 118.728 118.700 0.046 0.000 0.000 144 N HA 0.000 4.758 4.740 0.029 0.000 0.000 144 N CA 0.000 53.066 53.050 0.027 0.000 0.000 144 N CB 0.000 38.495 38.487 0.013 0.000 0.000 144 N HN 0.000 8.407 8.380 0.045 0.000 0.000