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 2gtz_1_F DATA FIRST_RESID 1 DATA SEQUENCE ALGIGILTV 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 L N 1.609 122.832 121.223 -0.000 0.000 2.476 2 L HA 0.461 4.801 4.340 -0.000 0.000 0.264 2 L C 1.500 178.370 176.870 -0.000 0.000 1.224 2 L CA 0.211 55.051 54.840 -0.000 0.000 0.821 2 L CB 0.593 42.651 42.059 -0.000 0.000 1.101 2 L HN 0.982 9.212 8.230 -0.000 0.000 0.488 3 G N 0.750 109.550 108.800 -0.000 0.000 2.580 3 G HA2 0.544 4.504 3.960 -0.000 0.000 0.278 3 G HA3 0.544 4.504 3.960 -0.000 0.000 0.278 3 G C -0.670 174.230 174.900 -0.000 0.000 1.212 3 G CA -0.502 44.598 45.100 -0.000 0.000 0.939 3 G HN 0.561 8.851 8.290 -0.000 0.000 0.513 4 I N -4.043 116.527 120.570 -0.000 0.000 3.108 4 I HA 0.794 4.964 4.170 -0.000 0.000 0.312 4 I C 1.034 177.151 176.117 -0.000 0.000 1.095 4 I CA -0.547 60.753 61.300 -0.000 0.000 1.000 4 I CB 1.811 39.811 38.000 -0.000 0.000 1.229 4 I HN 1.087 9.297 8.210 -0.000 0.000 0.454 5 G N 2.265 111.065 108.800 -0.000 0.000 2.258 5 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.274 5 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.274 5 G C 0.266 175.166 174.900 -0.000 0.000 1.021 5 G CA 0.138 45.238 45.100 -0.000 0.000 0.798 5 G HN 0.607 8.897 8.290 -0.000 0.000 0.507 6 I N -0.167 120.403 120.570 -0.000 0.000 2.741 6 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 6 I C 0.848 176.965 176.117 -0.000 0.000 1.192 6 I CA 0.091 61.391 61.300 -0.000 0.000 1.426 6 I CB 0.617 38.617 38.000 -0.000 0.000 1.367 6 I HN 0.113 8.323 8.210 -0.000 0.000 0.563 7 L N 7.044 128.267 121.223 -0.000 0.000 2.334 7 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 7 L C 0.630 177.500 176.870 -0.000 0.000 1.020 7 L CA -0.233 54.607 54.840 -0.000 0.000 0.812 7 L CB 1.795 43.854 42.059 -0.000 0.000 1.264 7 L HN 0.749 8.979 8.230 -0.000 0.000 0.439 8 T N 0.891 115.445 114.554 -0.000 0.000 2.926 8 T HA 0.385 4.735 4.350 -0.000 0.000 0.307 8 T C 0.592 175.292 174.700 -0.000 0.000 1.059 8 T CA -0.337 61.763 62.100 -0.000 0.000 1.122 8 T CB 0.443 69.311 68.868 -0.000 0.000 0.972 8 T HN 0.625 8.865 8.240 -0.000 0.000 0.545 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556