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 2w73_1_M DATA FIRST_RESID 395 DATA SEQUENCE VIRNKIRAIG KMARVFS 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 395 V HA 0.000 nan 4.120 nan 0.000 0.244 395 V C 0.000 176.096 176.094 0.003 0.000 1.182 395 V CA 0.000 62.301 62.300 0.002 0.000 1.235 395 V CB 0.000 31.825 31.823 0.003 0.000 1.184 396 I N 1.945 122.516 120.570 0.002 0.000 2.208 396 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 396 I C 2.441 178.560 176.117 0.003 0.000 1.097 396 I CA 2.047 63.348 61.300 0.002 0.000 1.363 396 I CB -0.222 37.779 38.000 0.002 0.000 1.051 396 I HN 0.712 nan 8.210 nan 0.000 0.413 397 R N 0.650 121.152 120.500 0.004 0.000 2.081 397 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 397 R C 2.142 178.445 176.300 0.006 0.000 1.131 397 R CA 1.545 57.648 56.100 0.004 0.000 0.960 397 R CB -0.226 30.076 30.300 0.004 0.000 0.856 397 R HN 0.397 nan 8.270 nan 0.000 0.436 398 N N 0.480 119.183 118.700 0.005 0.000 2.188 398 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 398 N C 1.534 177.049 175.510 0.008 0.000 1.018 398 N CA 1.102 54.156 53.050 0.007 0.000 0.858 398 N CB -0.099 38.392 38.487 0.006 0.000 0.989 398 N HN 0.090 nan 8.380 nan 0.000 0.426 399 K N 1.198 121.602 120.400 0.007 0.000 2.057 399 K HA 0.080 4.400 4.320 -0.000 0.000 0.207 399 K C 1.937 178.542 176.600 0.008 0.000 1.049 399 K CA 0.759 57.050 56.287 0.007 0.000 0.931 399 K CB -0.203 32.300 32.500 0.004 0.000 0.714 399 K HN 0.084 nan 8.250 nan 0.000 0.440 400 I N 0.455 121.029 120.570 0.007 0.000 2.226 400 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 400 I C 2.366 178.490 176.117 0.012 0.000 1.100 400 I CA 1.176 62.481 61.300 0.008 0.000 1.374 400 I CB -0.214 37.790 38.000 0.007 0.000 1.057 400 I HN 0.174 nan 8.210 nan 0.000 0.413 401 R N 0.654 121.161 120.500 0.012 0.000 2.081 401 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 401 R C 2.427 178.739 176.300 0.019 0.000 1.131 401 R CA 1.558 57.667 56.100 0.014 0.000 0.960 401 R CB -0.435 29.872 30.300 0.012 0.000 0.856 401 R HN 0.374 nan 8.270 nan 0.000 0.436 402 A N 1.136 123.968 122.820 0.020 0.000 1.930 402 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 402 A C 2.135 179.740 177.584 0.035 0.000 1.175 402 A CA 1.023 53.077 52.037 0.028 0.000 0.627 402 A CB -0.395 18.619 19.000 0.024 0.000 0.815 402 A HN 0.164 nan 8.150 nan 0.000 0.443 403 I N -0.208 120.377 120.570 0.025 0.000 2.163 403 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 403 I C 2.705 178.844 176.117 0.035 0.000 1.085 403 I CA 1.272 62.587 61.300 0.025 0.000 1.347 403 I CB -0.617 37.391 38.000 0.013 0.000 1.044 403 I HN 0.398 nan 8.210 nan 0.000 0.408 404 G N 0.538 109.356 108.800 0.030 0.000 2.418 404 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 404 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 404 G C 1.705 176.629 174.900 0.040 0.000 1.158 404 G CA 0.799 45.917 45.100 0.031 0.000 0.771 404 G HN 0.310 nan 8.290 nan 0.000 0.545 405 K N -0.550 119.875 120.400 0.041 0.000 2.026 405 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 405 K C 2.572 179.218 176.600 0.078 0.000 1.048 405 K CA 1.179 57.492 56.287 0.045 0.000 0.929 405 K CB -0.160 32.364 32.500 0.039 0.000 0.713 405 K HN 0.125 nan 8.250 nan 0.000 0.439 406 M N 0.479 120.148 119.600 0.115 0.000 2.132 406 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 406 M C 2.402 178.848 176.300 0.244 0.000 1.065 406 M CA 1.532 56.973 55.300 0.235 0.000 1.122 406 M CB -1.162 31.558 32.600 0.202 0.000 1.365 406 M HN 0.268 nan 8.290 nan 0.000 0.411 407 A N 0.276 123.176 122.820 0.134 0.000 1.908 407 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 407 A C 2.374 180.016 177.584 0.096 0.000 1.181 407 A CA 2.141 54.243 52.037 0.107 0.000 0.627 407 A CB -0.772 18.263 19.000 0.059 0.000 0.818 407 A HN 0.526 nan 8.150 nan 0.000 0.445 408 R N -0.058 120.483 120.500 0.068 0.000 2.075 408 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 408 R C 1.991 178.300 176.300 0.014 0.000 1.126 408 R CA 2.041 58.161 56.100 0.034 0.000 0.963 408 R CB -0.417 29.894 30.300 0.018 0.000 0.858 408 R HN 0.521 nan 8.270 nan 0.000 0.435 409 V N -2.294 117.620 119.914 0.001 0.000 2.878 409 V HA 0.103 4.223 4.120 -0.000 0.000 0.250 409 V C 1.431 177.399 176.094 -0.209 0.000 1.075 409 V CA 0.937 63.163 62.300 -0.123 0.000 1.096 409 V CB -0.418 31.275 31.823 -0.217 0.000 0.724 409 V HN 0.143 nan 8.190 nan 0.000 0.467 410 F N 1.938 121.888 119.950 -0.000 0.000 2.749 410 F HA 0.471 4.998 4.527 -0.000 0.000 0.300 410 F C 1.244 177.044 175.800 -0.000 0.000 1.103 410 F CA 0.605 58.605 58.000 -0.000 0.000 1.342 410 F CB 0.439 39.439 39.000 -0.000 0.000 1.098 410 F HN 0.493 nan 8.300 nan 0.000 0.586 411 S N 0.000 115.788 115.700 0.147 0.000 0.000 411 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 411 S CA 0.000 58.256 58.200 0.093 0.000 0.000 411 S CB 0.000 63.256 63.200 0.094 0.000 0.000 411 S HN 0.000 nan 8.310 nan 0.000 0.000