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 2r28_1_C DATA FIRST_RESID 396 DATA SEQUENCE IRNKIRAIGK MARVF 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 396 I HA 0.000 nan 4.170 nan 0.000 0.288 396 I C 0.000 176.120 176.117 0.005 0.000 1.063 396 I CA 0.000 61.303 61.300 0.005 0.000 1.566 396 I CB 0.000 38.002 38.000 0.004 0.000 1.214 397 R N 2.185 122.688 120.500 0.005 0.000 2.090 397 R HA 0.074 4.411 4.340 -0.005 0.000 0.228 397 R C 1.403 177.707 176.300 0.007 0.000 1.110 397 R CA 2.565 58.668 56.100 0.005 0.000 0.973 397 R CB -0.119 30.184 30.300 0.005 0.000 0.869 397 R HN 0.596 nan 8.270 nan 0.000 0.440 398 N N -0.090 118.614 118.700 0.007 0.000 2.446 398 N HA -0.041 4.696 4.740 -0.005 0.000 0.179 398 N C 1.088 176.604 175.510 0.010 0.000 1.054 398 N CA 0.354 53.409 53.050 0.008 0.000 0.905 398 N CB 0.261 38.752 38.487 0.007 0.000 0.973 398 N HN 0.059 nan 8.380 nan 0.000 0.448 399 K N 0.951 121.357 120.400 0.010 0.000 2.025 399 K HA 0.016 4.333 4.320 -0.005 0.000 0.207 399 K C 1.810 178.417 176.600 0.013 0.000 1.049 399 K CA 0.827 57.120 56.287 0.011 0.000 0.933 399 K CB -0.232 32.273 32.500 0.009 0.000 0.714 399 K HN 0.261 nan 8.250 nan 0.000 0.438 400 I N 0.682 121.258 120.570 0.011 0.000 2.226 400 I HA -0.261 3.906 4.170 -0.005 0.000 0.245 400 I C 2.564 178.689 176.117 0.014 0.000 1.100 400 I CA 0.911 62.218 61.300 0.012 0.000 1.374 400 I CB -0.193 37.813 38.000 0.009 0.000 1.057 400 I HN 0.039 nan 8.210 nan 0.000 0.413 401 R N 1.245 121.753 120.500 0.013 0.000 2.103 401 R HA -0.166 4.172 4.340 -0.005 0.000 0.242 401 R C 2.233 178.544 176.300 0.018 0.000 1.142 401 R CA 1.940 58.048 56.100 0.013 0.000 0.960 401 R CB -0.781 29.525 30.300 0.010 0.000 0.858 401 R HN 0.419 nan 8.270 nan 0.000 0.439 402 A N -0.109 122.723 122.820 0.021 0.000 1.929 402 A HA -0.049 4.268 4.320 -0.005 0.000 0.216 402 A C 2.245 179.853 177.584 0.041 0.000 1.176 402 A CA 1.238 53.293 52.037 0.030 0.000 0.628 402 A CB -0.491 18.527 19.000 0.030 0.000 0.816 402 A HN 0.315 nan 8.150 nan 0.000 0.444 403 I N -0.187 120.403 120.570 0.034 0.000 2.151 403 I HA -0.293 3.874 4.170 -0.005 0.000 0.243 403 I C 2.649 178.793 176.117 0.046 0.000 1.080 403 I CA 1.480 62.803 61.300 0.038 0.000 1.339 403 I CB -0.527 37.488 38.000 0.025 0.000 1.039 403 I HN 0.418 nan 8.210 nan 0.000 0.409 404 G N 0.191 109.011 108.800 0.034 0.000 2.403 404 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.216 404 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.216 404 G C 1.724 176.642 174.900 0.031 0.000 1.154 404 G CA 0.306 45.423 45.100 0.030 0.000 0.784 404 G HN 0.293 nan 8.290 nan 0.000 0.538 405 K N -0.385 120.032 120.400 0.028 0.000 2.026 405 K HA -0.007 4.310 4.320 -0.005 0.000 0.208 405 K C 2.657 179.277 176.600 0.035 0.000 1.048 405 K CA 1.218 57.517 56.287 0.020 0.000 0.929 405 K CB -0.200 32.310 32.500 0.016 0.000 0.713 405 K HN 0.148 nan 8.250 nan 0.000 0.439 406 M N 0.317 119.969 119.600 0.086 0.000 2.117 406 M HA -0.101 4.376 4.480 -0.005 0.000 0.262 406 M C 2.437 178.893 176.300 0.260 0.000 1.065 406 M CA 1.452 56.872 55.300 0.201 0.000 1.114 406 M CB -1.093 31.643 32.600 0.227 0.000 1.361 406 M HN 0.165 nan 8.290 nan 0.000 0.408 407 A N -0.018 122.896 122.820 0.156 0.000 1.978 407 A HA -0.187 4.130 4.320 -0.005 0.000 0.220 407 A C 2.411 180.051 177.584 0.092 0.000 1.170 407 A CA 1.628 53.745 52.037 0.133 0.000 0.636 407 A CB -0.613 18.433 19.000 0.075 0.000 0.810 407 A HN 0.383 nan 8.150 nan 0.000 0.448 408 R N -0.026 120.499 120.500 0.042 0.000 2.075 408 R HA -0.027 4.310 4.340 -0.005 0.000 0.226 408 R C 1.908 178.175 176.300 -0.055 0.000 1.114 408 R CA 1.749 57.848 56.100 -0.001 0.000 0.972 408 R CB -0.846 29.448 30.300 -0.009 0.000 0.869 408 R HN 0.312 nan 8.270 nan 0.000 0.437 409 V N 1.306 121.145 119.914 -0.125 0.000 2.407 409 V HA -0.166 3.951 4.120 -0.005 0.000 0.248 409 V C 1.151 176.950 176.094 -0.491 0.000 1.055 409 V CA 1.354 63.453 62.300 -0.336 0.000 1.049 409 V CB -0.473 31.072 31.823 -0.462 0.000 0.662 409 V HN 0.007 nan 8.190 nan 0.000 0.455 410 F N 0.000 119.950 119.950 -0.000 0.000 0.000 410 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 410 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 410 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 410 F HN 0.000 nan 8.300 nan 0.000 0.000