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 3mlw_1_Q DATA FIRST_RESID 302 DATA SEQUENCE NKRKRIHIXX GPGRAFYTT 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 302 N HA 0.000 nan 4.740 nan 0.000 0.220 302 N C 0.000 175.520 175.510 0.017 0.000 1.280 302 N CA 0.000 53.066 53.050 0.027 0.000 0.885 302 N CB 0.000 38.521 38.487 0.057 0.000 1.341 303 K N -0.373 120.039 120.400 0.019 0.000 2.877 303 K HA 0.163 4.483 4.320 -0.000 0.000 0.284 303 K C -0.346 176.266 176.600 0.021 0.000 2.569 303 K CA -0.225 56.071 56.287 0.015 0.000 1.382 303 K CB 0.019 32.523 32.500 0.006 0.000 2.864 303 K HN 0.579 nan 8.250 nan 0.000 0.376 304 R N 1.828 122.338 120.500 0.017 0.000 2.831 304 R HA 0.342 4.682 4.340 -0.000 0.000 0.337 304 R C 0.903 177.223 176.300 0.032 0.000 1.200 304 R CA -0.187 55.928 56.100 0.024 0.000 1.088 304 R CB 0.396 30.706 30.300 0.015 0.000 1.397 304 R HN 0.289 nan 8.270 nan 0.000 0.581 305 K N 1.631 122.052 120.400 0.035 0.000 2.487 305 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 305 K C 0.451 177.125 176.600 0.123 0.000 1.027 305 K CA -0.126 56.176 56.287 0.024 0.000 1.054 305 K CB 0.297 32.778 32.500 -0.032 0.000 0.824 305 K HN 0.141 nan 8.250 nan 0.000 0.510 306 R N 1.727 122.314 120.500 0.144 0.000 2.442 306 R HA 0.118 4.458 4.340 -0.000 0.000 0.291 306 R C -0.956 175.460 176.300 0.195 0.000 1.069 306 R CA 0.040 56.258 56.100 0.198 0.000 1.022 306 R CB 0.333 30.705 30.300 0.120 0.000 0.976 306 R HN 0.047 nan 8.270 nan 0.000 0.443 307 I N 3.967 124.693 120.570 0.260 0.000 2.406 307 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 307 I C 0.096 176.362 176.117 0.248 0.000 0.999 307 I CA -0.729 60.712 61.300 0.235 0.000 1.124 307 I CB 1.765 39.915 38.000 0.251 0.000 1.289 307 I HN 0.553 nan 8.210 nan 0.000 0.441 308 H N 7.304 126.424 119.070 0.083 0.000 2.741 308 H HA 0.421 4.977 4.556 -0.000 0.000 0.282 308 H C -0.300 175.064 175.328 0.060 0.000 1.122 308 H CA -0.651 55.426 56.048 0.050 0.000 1.293 308 H CB 0.883 30.662 29.762 0.028 0.000 1.415 308 H HN 0.585 nan 8.280 nan 0.000 0.472 313 P HA 0.325 nan 4.420 nan 0.000 0.262 313 P C 0.952 178.204 177.300 -0.079 0.000 1.199 313 P CA 1.686 64.721 63.100 -0.109 0.000 0.763 313 P CB 0.831 32.514 31.700 -0.029 0.000 0.790 314 G N 2.776 111.597 108.800 0.035 0.000 2.198 314 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.260 314 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.260 314 G C -0.042 174.835 174.900 -0.038 0.000 1.025 314 G CA -0.245 44.882 45.100 0.045 0.000 0.769 314 G HN 0.607 nan 8.290 nan 0.000 0.507 315 R N -0.570 119.861 120.500 -0.116 0.000 2.515 315 R HA 0.715 5.055 4.340 -0.000 0.000 0.291 315 R C -0.164 176.039 176.300 -0.162 0.000 1.046 315 R CA 0.156 56.151 56.100 -0.176 0.000 0.914 315 R CB 2.001 32.196 30.300 -0.175 0.000 1.191 315 R HN 0.790 nan 8.270 nan 0.000 0.435 316 A N 2.778 125.466 122.820 -0.221 0.000 2.566 316 A HA 0.860 5.180 4.320 -0.000 0.000 0.292 316 A C -1.677 175.639 177.584 -0.447 0.000 1.112 316 A CA -0.569 51.394 52.037 -0.122 0.000 0.707 316 A CB 1.226 20.290 19.000 0.107 0.000 1.302 316 A HN 0.477 nan 8.150 nan 0.000 0.409 317 F N -1.149 118.776 119.950 -0.043 0.000 2.603 317 F HA 0.605 5.132 4.527 -0.000 0.000 0.317 317 F C -0.521 175.212 175.800 -0.110 0.000 1.066 317 F CA -0.183 57.688 58.000 -0.216 0.000 0.941 317 F CB 1.281 40.016 39.000 -0.442 0.000 1.291 317 F HN 0.582 nan 8.300 nan 0.000 0.472 318 Y N -0.633 119.813 120.300 0.243 0.000 3.125 318 Y HA -0.239 4.311 4.550 0.000 0.000 0.200 318 Y C 1.545 177.492 175.900 0.078 0.000 1.373 318 Y CA 0.514 58.692 58.100 0.131 0.000 1.180 318 Y CB -2.451 36.075 38.460 0.110 0.000 1.381 318 Y HN 0.662 nan 8.280 nan 0.000 0.501 319 T N -4.333 110.302 114.554 0.135 0.000 3.067 319 T HA 0.181 4.531 4.350 -0.000 0.000 0.261 319 T C 0.894 175.635 174.700 0.069 0.000 1.110 319 T CA 0.999 63.144 62.100 0.074 0.000 1.113 319 T CB 0.326 69.202 68.868 0.013 0.000 0.917 319 T HN 0.693 nan 8.240 nan 0.000 0.499 320 T N 0.000 114.607 114.554 0.088 0.000 3.816 320 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 320 T CA 0.000 62.141 62.100 0.067 0.000 1.349 320 T CB 0.000 68.897 68.868 0.048 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658