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_P 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 0.000 176.599 176.600 -0.002 0.000 0.988 503 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 503 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 504 R N 3.131 123.630 120.500 -0.002 0.000 2.808 504 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 504 R C -1.534 174.765 176.300 -0.003 0.000 0.995 504 R CA -0.786 55.313 56.100 -0.002 0.000 0.917 504 R CB 1.710 32.009 30.300 -0.002 0.000 1.217 504 R HN 0.617 nan 8.270 nan 0.000 0.471 505 I N 0.907 121.475 120.570 -0.004 0.000 2.842 505 I HA 0.520 4.690 4.170 -0.000 0.000 0.297 505 I C -1.553 174.561 176.117 -0.005 0.000 1.380 505 I CA -0.667 60.631 61.300 -0.004 0.000 1.018 505 I CB 2.178 40.175 38.000 -0.006 0.000 1.311 505 I HN 0.809 nan 8.210 nan 0.000 0.439 506 A N 7.300 130.117 122.820 -0.005 0.000 2.309 506 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 506 A C -2.515 175.063 177.584 -0.010 0.000 1.165 506 A CA -1.169 50.865 52.037 -0.005 0.000 0.821 506 A CB 0.108 19.107 19.000 -0.002 0.000 1.102 506 A HN 0.467 nan 8.150 nan 0.000 0.500 507 P HA 0.256 nan 4.420 nan 0.000 0.280 507 P C -0.390 176.893 177.300 -0.030 0.000 1.244 507 P CA 0.007 63.093 63.100 -0.023 0.000 0.784 507 P CB 0.770 32.454 31.700 -0.025 0.000 0.913 508 T N 4.652 119.182 114.554 -0.039 0.000 2.832 508 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 508 T C -1.853 172.787 174.700 -0.100 0.000 0.968 508 T CA -0.469 61.600 62.100 -0.053 0.000 1.107 508 T CB -0.127 68.712 68.868 -0.048 0.000 0.916 508 T HN 0.390 nan 8.240 nan 0.000 0.517 509 P HA 0.552 nan 4.420 nan 0.000 0.276 509 P C -1.329 175.662 177.300 -0.514 0.000 1.252 509 P CA -0.624 62.289 63.100 -0.311 0.000 0.802 509 P CB 0.667 32.188 31.700 -0.298 0.000 1.035 510 V N 1.249 120.745 119.914 -0.697 0.000 2.623 510 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 510 V C -0.839 174.861 176.094 -0.657 0.000 1.054 510 V CA -0.435 61.530 62.300 -0.558 0.000 0.882 510 V CB 0.926 32.605 31.823 -0.240 0.000 1.002 510 V HN 0.513 nan 8.190 nan 0.000 0.424 511 Y N 2.647 122.947 120.300 -0.000 0.000 2.968 511 Y HA 0.724 5.274 4.550 -0.000 0.000 0.316 511 Y C -1.319 174.581 175.900 -0.000 0.000 1.359 511 Y CA -2.146 55.954 58.100 -0.000 0.000 1.107 511 Y CB -0.334 38.126 38.460 -0.000 0.000 1.374 511 Y HN 0.459 nan 8.280 nan 0.000 0.621 512 P HA 0.000 nan 4.420 nan 0.000 0.216 512 P CA 0.000 63.193 63.100 0.155 0.000 0.800 512 P CB 0.000 31.746 31.700 0.076 0.000 0.726