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 2z3f_1_I DATA FIRST_RESID 503 DATA SEQUENCE KRIAPTPVYP 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 503 K HA 0.000 nan 4.320 nan 0.000 0.191 503 K C 0.000 176.601 176.600 0.002 0.000 0.988 503 K CA 0.000 56.288 56.287 0.001 0.000 0.838 503 K CB 0.000 32.501 32.500 0.001 0.000 1.064 504 R N 4.866 125.367 120.500 0.002 0.000 2.523 504 R HA 0.464 4.804 4.340 0.000 0.000 0.278 504 R C -1.398 174.904 176.300 0.002 0.000 1.150 504 R CA -0.574 55.527 56.100 0.002 0.000 0.987 504 R CB 0.871 31.172 30.300 0.002 0.000 1.232 504 R HN 0.619 nan 8.270 nan 0.000 0.424 505 I N 0.685 121.256 120.570 0.002 0.000 2.828 505 I HA 0.858 5.028 4.170 0.000 0.000 0.302 505 I C -0.598 175.521 176.117 0.003 0.000 1.101 505 I CA -1.247 60.055 61.300 0.003 0.000 1.031 505 I CB 2.412 40.414 38.000 0.003 0.000 1.231 505 I HN 0.658 nan 8.210 nan 0.000 0.427 506 A N 4.503 127.324 122.820 0.003 0.000 2.340 506 A HA 0.755 5.075 4.320 0.000 0.000 0.268 506 A C -2.180 175.406 177.584 0.005 0.000 1.100 506 A CA -1.123 50.916 52.037 0.003 0.000 0.803 506 A CB -0.471 18.531 19.000 0.002 0.000 1.043 506 A HN 0.730 nan 8.150 nan 0.000 0.488 507 P HA 0.348 nan 4.420 nan 0.000 0.276 507 P C -0.622 176.683 177.300 0.008 0.000 1.244 507 P CA -0.119 62.986 63.100 0.008 0.000 0.801 507 P CB 0.777 32.483 31.700 0.009 0.000 1.006 508 T N 2.892 117.453 114.554 0.011 0.000 2.767 508 T HA 0.390 4.740 4.350 0.000 0.000 0.284 508 T C -2.061 172.650 174.700 0.017 0.000 0.973 508 T CA -0.892 61.215 62.100 0.012 0.000 0.996 508 T CB 0.375 69.250 68.868 0.012 0.000 0.927 508 T HN 0.407 nan 8.240 nan 0.000 0.456 509 P HA 0.269 nan 4.420 nan 0.000 0.271 509 P C 0.097 177.418 177.300 0.036 0.000 1.216 509 P CA -0.243 62.869 63.100 0.021 0.000 0.771 509 P CB 1.197 32.900 31.700 0.005 0.000 0.864 510 V N 1.669 121.621 119.914 0.063 0.000 3.013 510 V HA 0.158 4.279 4.120 0.000 0.000 0.238 510 V C -0.128 176.071 176.094 0.175 0.000 1.161 510 V CA 0.669 63.025 62.300 0.093 0.000 1.170 510 V CB -0.321 31.553 31.823 0.085 0.000 0.917 510 V HN 0.662 nan 8.190 nan 0.000 0.478 511 Y N 0.972 121.272 120.300 -0.000 0.000 2.357 511 Y HA 0.565 5.115 4.550 -0.000 0.000 0.319 511 Y C -2.474 173.426 175.900 -0.000 0.000 1.225 511 Y CA -2.182 55.918 58.100 -0.000 0.000 1.095 511 Y CB 0.638 39.098 38.460 -0.000 0.000 1.302 511 Y HN 0.154 nan 8.280 nan 0.000 0.429 512 P HA 0.000 nan 4.420 nan 0.000 0.216 512 P CA 0.000 62.800 63.100 -0.500 0.000 0.800 512 P CB 0.000 31.487 31.700 -0.355 0.000 0.726