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_O 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 0.000 176.091 176.094 -0.005 0.000 1.182 395 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 395 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 396 I N 0.653 121.220 120.570 -0.005 0.000 2.315 396 I HA -0.008 4.162 4.170 -0.000 0.000 0.248 396 I C 2.573 178.686 176.117 -0.007 0.000 1.117 396 I CA 1.668 62.964 61.300 -0.007 0.000 1.404 396 I CB -0.197 37.799 38.000 -0.006 0.000 1.071 396 I HN 0.515 nan 8.210 nan 0.000 0.419 397 R N 0.417 120.914 120.500 -0.005 0.000 2.096 397 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 397 R C 1.983 178.280 176.300 -0.005 0.000 1.139 397 R CA 1.799 57.896 56.100 -0.004 0.000 0.952 397 R CB -0.425 29.873 30.300 -0.003 0.000 0.854 397 R HN 0.437 nan 8.270 nan 0.000 0.436 398 N N 0.637 119.334 118.700 -0.005 0.000 2.166 398 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 398 N C 1.613 177.119 175.510 -0.007 0.000 1.019 398 N CA 1.061 54.108 53.050 -0.005 0.000 0.856 398 N CB -0.178 38.306 38.487 -0.004 0.000 0.993 398 N HN 0.266 nan 8.380 nan 0.000 0.426 399 K N 0.923 121.318 120.400 -0.009 0.000 2.057 399 K HA 0.068 4.388 4.320 -0.000 0.000 0.206 399 K C 1.965 178.556 176.600 -0.015 0.000 1.050 399 K CA 0.669 56.948 56.287 -0.014 0.000 0.935 399 K CB -0.009 32.482 32.500 -0.014 0.000 0.715 399 K HN 0.059 nan 8.250 nan 0.000 0.439 400 I N 0.562 121.125 120.570 -0.012 0.000 2.315 400 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 400 I C 2.343 178.454 176.117 -0.011 0.000 1.117 400 I CA 1.099 62.391 61.300 -0.012 0.000 1.404 400 I CB -0.199 37.796 38.000 -0.009 0.000 1.071 400 I HN 0.164 nan 8.210 nan 0.000 0.419 401 R N 0.797 121.292 120.500 -0.008 0.000 2.081 401 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 401 R C 2.482 178.779 176.300 -0.006 0.000 1.131 401 R CA 1.481 57.578 56.100 -0.004 0.000 0.960 401 R CB -0.444 29.855 30.300 -0.002 0.000 0.856 401 R HN 0.351 nan 8.270 nan 0.000 0.436 402 A N 1.164 123.978 122.820 -0.010 0.000 1.933 402 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 402 A C 2.134 179.702 177.584 -0.026 0.000 1.175 402 A CA 1.193 53.222 52.037 -0.015 0.000 0.628 402 A CB -0.459 18.529 19.000 -0.019 0.000 0.814 402 A HN 0.187 nan 8.150 nan 0.000 0.444 403 I N -0.350 120.202 120.570 -0.031 0.000 2.226 403 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 403 I C 2.687 178.786 176.117 -0.031 0.000 1.100 403 I CA 1.180 62.455 61.300 -0.042 0.000 1.374 403 I CB -0.542 37.437 38.000 -0.036 0.000 1.057 403 I HN 0.404 nan 8.210 nan 0.000 0.413 404 G N 0.539 109.330 108.800 -0.014 0.000 2.418 404 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 404 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 404 G C 1.686 176.592 174.900 0.010 0.000 1.158 404 G CA 0.888 45.986 45.100 -0.002 0.000 0.771 404 G HN 0.265 nan 8.290 nan 0.000 0.545 405 K N -0.500 119.907 120.400 0.011 0.000 2.057 405 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 405 K C 2.593 179.225 176.600 0.053 0.000 1.050 405 K CA 1.123 57.428 56.287 0.030 0.000 0.935 405 K CB -0.157 32.359 32.500 0.026 0.000 0.715 405 K HN 0.113 nan 8.250 nan 0.000 0.439 406 M N 0.222 119.830 119.600 0.013 0.000 2.132 406 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 406 M C 2.355 178.674 176.300 0.031 0.000 1.065 406 M CA 1.635 56.921 55.300 -0.023 0.000 1.122 406 M CB -1.045 31.427 32.600 -0.215 0.000 1.365 406 M HN 0.295 nan 8.290 nan 0.000 0.411 407 A N -0.078 122.746 122.820 0.006 0.000 1.933 407 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 407 A C 2.378 180.017 177.584 0.091 0.000 1.175 407 A CA 1.736 53.796 52.037 0.037 0.000 0.628 407 A CB -0.722 18.284 19.000 0.009 0.000 0.814 407 A HN 0.473 nan 8.150 nan 0.000 0.444 408 R N -0.078 120.471 120.500 0.081 0.000 2.081 408 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 408 R C 1.959 178.320 176.300 0.102 0.000 1.131 408 R CA 2.061 58.206 56.100 0.075 0.000 0.960 408 R CB -0.289 30.043 30.300 0.053 0.000 0.856 408 R HN 0.541 nan 8.270 nan 0.000 0.436 409 V N -2.986 117.029 119.914 0.168 0.000 3.174 409 V HA 0.114 4.234 4.120 -0.000 0.000 0.254 409 V C 1.495 177.676 176.094 0.144 0.000 1.120 409 V CA 0.771 63.160 62.300 0.149 0.000 1.114 409 V CB -0.353 31.554 31.823 0.138 0.000 0.756 409 V HN 0.145 nan 8.190 nan 0.000 0.467 410 F N 2.005 121.955 119.950 -0.000 0.000 2.619 410 F HA 0.301 4.828 4.527 -0.000 0.000 0.293 410 F C 1.529 177.329 175.800 -0.000 0.000 1.119 410 F CA 0.476 58.476 58.000 -0.000 0.000 1.445 410 F CB 0.406 39.406 39.000 -0.000 0.000 1.119 410 F HN 0.367 nan 8.300 nan 0.000 0.573 411 S N 0.000 115.818 115.700 0.197 0.000 0.000 411 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 411 S CA 0.000 58.264 58.200 0.107 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