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 1tzg_1_P DATA FIRST_RESID 669 DATA SEQUENCE GWNWFDITNW GK 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 669 G HA2 0.000 nan 3.960 nan 0.000 0.244 669 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 669 G C 0.000 175.109 174.900 0.348 0.000 0.946 669 G CA 0.000 45.256 45.100 0.260 0.000 0.502 670 W N 2.305 123.623 121.300 0.030 0.000 2.289 670 W HA 0.397 5.057 4.660 -0.001 0.000 0.342 670 W C 0.547 177.111 176.519 0.075 0.000 0.958 670 W CA -1.341 56.019 57.345 0.025 0.000 1.492 670 W CB 0.872 30.334 29.460 0.004 0.000 1.336 670 W HN 0.540 nan 8.180 nan 0.000 0.371 671 N N 1.970 120.812 118.700 0.238 0.000 2.401 671 N HA -0.023 4.716 4.740 -0.001 0.000 0.255 671 N C 1.120 176.795 175.510 0.276 0.000 1.110 671 N CA -0.445 52.769 53.050 0.273 0.000 0.949 671 N CB 0.600 39.229 38.487 0.237 0.000 1.110 671 N HN 0.602 nan 8.380 nan 0.000 0.490 672 W N 5.232 126.586 121.300 0.090 0.000 2.331 672 W HA -0.186 4.475 4.660 0.002 0.000 0.291 672 W C 0.599 177.042 176.519 -0.126 0.000 1.214 672 W CA 1.145 58.456 57.345 -0.055 0.000 1.228 672 W CB -0.138 29.216 29.460 -0.175 0.000 1.135 672 W HN 0.613 nan 8.180 nan 0.000 0.537 673 F N 0.445 120.558 119.950 0.271 0.000 2.604 673 F HA -0.121 4.404 4.527 -0.002 0.000 0.298 673 F C 1.754 177.530 175.800 -0.040 0.000 1.131 673 F CA 1.315 59.370 58.000 0.091 0.000 1.457 673 F CB -0.325 38.791 39.000 0.193 0.000 1.095 673 F HN -0.157 nan 8.300 nan 0.000 0.574 674 D N -0.494 119.963 120.400 0.095 0.000 2.379 674 D HA 0.114 4.753 4.640 -0.001 0.000 0.208 674 D C 2.315 178.609 176.300 -0.010 0.000 1.065 674 D CA 0.344 54.372 54.000 0.046 0.000 0.848 674 D CB 0.101 40.933 40.800 0.052 0.000 0.949 674 D HN 0.261 nan 8.370 nan 0.000 0.509 675 I N 1.474 121.975 120.570 -0.115 0.000 2.163 675 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 675 I C 2.508 178.650 176.117 0.042 0.000 1.085 675 I CA 1.613 62.864 61.300 -0.082 0.000 1.347 675 I CB -0.532 37.313 38.000 -0.260 0.000 1.044 675 I HN 0.058 nan 8.210 nan 0.000 0.408 676 T N -2.215 112.277 114.554 -0.103 0.000 3.007 676 T HA -0.174 4.175 4.350 -0.001 0.000 0.270 676 T C 1.568 176.255 174.700 -0.022 0.000 1.107 676 T CA 1.410 63.471 62.100 -0.064 0.000 1.118 676 T CB -0.704 68.088 68.868 -0.127 0.000 0.889 676 T HN 0.453 nan 8.240 nan 0.000 0.506 677 N N -0.370 118.337 118.700 0.011 0.000 2.135 677 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 677 N C 1.804 177.328 175.510 0.024 0.000 1.027 677 N CA 1.128 54.185 53.050 0.012 0.000 0.849 677 N CB -0.263 38.243 38.487 0.031 0.000 1.002 677 N HN 0.639 nan 8.380 nan 0.000 0.425 678 W N 1.793 123.038 121.300 -0.091 0.000 2.338 678 W HA -0.008 4.652 4.660 -0.001 0.000 0.304 678 W C 2.065 178.536 176.519 -0.079 0.000 1.212 678 W CA 2.000 59.291 57.345 -0.090 0.000 1.264 678 W CB -0.841 28.551 29.460 -0.113 0.000 1.142 678 W HN 0.027 nan 8.180 nan 0.000 0.512 679 G N 1.327 109.922 108.800 -0.343 0.000 2.422 679 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 679 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 679 G C 1.199 175.839 174.900 -0.433 0.000 1.140 679 G CA 0.418 45.115 45.100 -0.672 0.000 0.775 679 G HN 0.018 nan 8.290 nan 0.000 0.545 680 K N 0.000 120.252 120.400 -0.247 0.000 2.780 680 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 680 K CA 0.000 56.181 56.287 -0.176 0.000 0.838 680 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 680 K HN 0.000 nan 8.250 nan 0.000 0.543