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_L 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 0.000 176.093 176.094 -0.001 0.000 1.182 395 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 395 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 396 I N 2.168 122.737 120.570 -0.002 0.000 2.208 396 I HA -0.096 4.074 4.170 0.000 0.000 0.245 396 I C 2.567 178.683 176.117 -0.002 0.000 1.097 396 I CA 2.351 63.650 61.300 -0.002 0.000 1.363 396 I CB -0.301 37.697 38.000 -0.002 0.000 1.051 396 I HN 0.353 nan 8.210 nan 0.000 0.413 397 R N 0.045 120.544 120.500 -0.001 0.000 2.115 397 R HA -0.116 4.224 4.340 0.000 0.000 0.230 397 R C 1.983 178.284 176.300 0.001 0.000 1.111 397 R CA 1.290 57.390 56.100 0.000 0.000 0.976 397 R CB -0.555 29.745 30.300 0.001 0.000 0.870 397 R HN 0.440 nan 8.270 nan 0.000 0.445 398 N N 1.075 119.776 118.700 0.001 0.000 2.166 398 N HA -0.164 4.576 4.740 0.000 0.000 0.186 398 N C 1.576 177.087 175.510 0.002 0.000 1.019 398 N CA 1.182 54.233 53.050 0.002 0.000 0.856 398 N CB -0.100 38.388 38.487 0.002 0.000 0.993 398 N HN 0.187 nan 8.380 nan 0.000 0.426 399 K N 0.848 121.247 120.400 -0.001 0.000 2.057 399 K HA 0.047 4.367 4.320 0.000 0.000 0.207 399 K C 1.977 178.575 176.600 -0.003 0.000 1.049 399 K CA 0.785 57.070 56.287 -0.003 0.000 0.931 399 K CB -0.085 32.412 32.500 -0.006 0.000 0.714 399 K HN 0.068 nan 8.250 nan 0.000 0.440 400 I N 0.582 121.150 120.570 -0.002 0.000 2.226 400 I HA -0.288 3.882 4.170 0.000 0.000 0.245 400 I C 2.450 178.569 176.117 0.002 0.000 1.100 400 I CA 1.244 62.544 61.300 -0.001 0.000 1.374 400 I CB -0.226 37.773 38.000 -0.001 0.000 1.057 400 I HN 0.185 nan 8.210 nan 0.000 0.413 401 R N 0.638 121.141 120.500 0.004 0.000 2.081 401 R HA -0.139 4.201 4.340 0.000 0.000 0.235 401 R C 2.460 178.767 176.300 0.012 0.000 1.131 401 R CA 1.487 57.592 56.100 0.008 0.000 0.960 401 R CB -0.428 29.877 30.300 0.008 0.000 0.856 401 R HN 0.371 nan 8.270 nan 0.000 0.436 402 A N 1.111 123.936 122.820 0.009 0.000 1.933 402 A HA -0.145 4.175 4.320 0.000 0.000 0.218 402 A C 2.119 179.709 177.584 0.010 0.000 1.175 402 A CA 1.188 53.233 52.037 0.012 0.000 0.628 402 A CB -0.438 18.565 19.000 0.006 0.000 0.814 402 A HN 0.188 nan 8.150 nan 0.000 0.444 403 I N -0.401 120.169 120.570 0.001 0.000 2.179 403 I HA -0.209 3.961 4.170 0.000 0.000 0.242 403 I C 2.711 178.833 176.117 0.009 0.000 1.088 403 I CA 1.199 62.495 61.300 -0.007 0.000 1.357 403 I CB -0.576 37.417 38.000 -0.011 0.000 1.051 403 I HN 0.402 nan 8.210 nan 0.000 0.409 404 G N 0.679 109.488 108.800 0.014 0.000 2.418 404 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 404 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 404 G C 1.731 176.654 174.900 0.038 0.000 1.158 404 G CA 0.575 45.689 45.100 0.022 0.000 0.771 404 G HN 0.309 nan 8.290 nan 0.000 0.545 405 K N -0.483 119.941 120.400 0.040 0.000 2.026 405 K HA 0.004 4.324 4.320 0.000 0.000 0.208 405 K C 2.635 179.295 176.600 0.100 0.000 1.048 405 K CA 1.192 57.514 56.287 0.058 0.000 0.929 405 K CB -0.197 32.333 32.500 0.051 0.000 0.713 405 K HN 0.173 nan 8.250 nan 0.000 0.439 406 M N 0.308 119.974 119.600 0.109 0.000 2.175 406 M HA -0.057 4.423 4.480 0.000 0.000 0.264 406 M C 2.407 178.844 176.300 0.229 0.000 1.063 406 M CA 1.263 56.682 55.300 0.198 0.000 1.119 406 M CB -1.053 31.561 32.600 0.023 0.000 1.377 406 M HN 0.148 nan 8.290 nan 0.000 0.415 407 A N 0.189 123.075 122.820 0.109 0.000 1.940 407 A HA -0.209 4.111 4.320 0.000 0.000 0.219 407 A C 2.387 180.040 177.584 0.116 0.000 1.176 407 A CA 2.007 54.102 52.037 0.097 0.000 0.631 407 A CB -0.738 18.290 19.000 0.047 0.000 0.814 407 A HN 0.494 nan 8.150 nan 0.000 0.446 408 R N -0.094 120.464 120.500 0.097 0.000 2.066 408 R HA -0.110 4.230 4.340 0.000 0.000 0.232 408 R C 2.016 178.353 176.300 0.062 0.000 1.131 408 R CA 2.078 58.217 56.100 0.065 0.000 0.955 408 R CB -0.380 29.947 30.300 0.045 0.000 0.851 408 R HN 0.521 nan 8.270 nan 0.000 0.432 409 V N -2.305 117.663 119.914 0.090 0.000 3.052 409 V HA 0.075 4.195 4.120 0.000 0.000 0.254 409 V C 1.560 177.565 176.094 -0.149 0.000 1.100 409 V CA 0.953 63.235 62.300 -0.029 0.000 1.112 409 V CB -0.471 31.313 31.823 -0.066 0.000 0.738 409 V HN 0.162 nan 8.190 nan 0.000 0.469 410 F N 2.044 121.994 119.950 -0.000 0.000 2.446 410 F HA 0.316 4.843 4.527 -0.000 0.000 0.292 410 F C 1.567 177.367 175.800 -0.000 0.000 1.096 410 F CA 0.740 58.740 58.000 -0.000 0.000 1.438 410 F CB 0.165 39.165 39.000 -0.000 0.000 1.107 410 F HN 0.397 nan 8.300 nan 0.000 0.546 411 S N 0.000 115.801 115.700 0.168 0.000 0.000 411 S HA 0.000 4.470 4.470 0.000 0.000 0.000 411 S CA 0.000 58.258 58.200 0.097 0.000 0.000 411 S CB 0.000 63.255 63.200 0.092 0.000 0.000 411 S HN 0.000 nan 8.310 nan 0.000 0.000