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 1tjh_1_P DATA FIRST_RESID 660 DATA SEQUENCE LLELDKWASL W 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 660 L HA 0.000 nan 4.340 nan 0.000 0.249 660 L C 0.000 176.866 176.870 -0.007 0.000 1.165 660 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 660 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 661 L N 2.229 123.448 121.223 -0.007 0.000 2.325 661 L HA 0.486 4.826 4.340 -0.000 0.000 0.279 661 L C 0.290 177.152 176.870 -0.012 0.000 1.054 661 L CA -0.351 54.484 54.840 -0.009 0.000 0.804 661 L CB 1.819 43.873 42.059 -0.007 0.000 1.200 661 L HN 0.602 nan 8.230 nan 0.000 0.436 662 E N 2.735 122.925 120.200 -0.016 0.000 2.331 662 E HA 0.331 4.680 4.350 -0.000 0.000 0.272 662 E C -0.942 175.644 176.600 -0.024 0.000 1.036 662 E CA -0.669 55.718 56.400 -0.022 0.000 0.864 662 E CB 1.074 30.757 29.700 -0.028 0.000 1.035 662 E HN 0.440 nan 8.360 nan 0.000 0.408 663 L N 3.285 124.492 121.223 -0.027 0.000 2.439 663 L HA 0.112 4.452 4.340 -0.000 0.000 0.269 663 L C 0.572 177.414 176.870 -0.046 0.000 1.179 663 L CA -0.299 54.526 54.840 -0.026 0.000 0.828 663 L CB 0.537 42.585 42.059 -0.020 0.000 1.106 663 L HN 0.720 nan 8.230 nan 0.000 0.467 664 D N 1.303 121.682 120.400 -0.036 0.000 2.378 664 D HA -0.075 4.565 4.640 -0.000 0.000 0.238 664 D C 1.100 177.315 176.300 -0.142 0.000 1.180 664 D CA 0.128 54.092 54.000 -0.060 0.000 0.895 664 D CB 0.815 41.617 40.800 0.004 0.000 1.192 664 D HN 0.433 nan 8.370 nan 0.000 0.438 665 K N 1.459 121.677 120.400 -0.303 0.000 2.160 665 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 665 K C 0.724 176.939 176.600 -0.643 0.000 1.047 665 K CA 1.382 57.306 56.287 -0.605 0.000 0.930 665 K CB -0.067 31.842 32.500 -0.985 0.000 0.720 665 K HN 0.644 nan 8.250 nan 0.000 0.450 666 W N -0.870 120.431 121.300 0.002 0.000 3.005 666 W HA 0.363 5.023 4.660 -0.000 0.000 0.374 666 W C 1.533 178.052 176.519 -0.001 0.000 1.076 666 W CA -0.233 57.115 57.345 0.005 0.000 1.794 666 W CB 0.343 29.804 29.460 0.002 0.000 1.113 666 W HN -0.002 nan 8.180 nan 0.000 0.584 667 A N 0.102 123.001 122.820 0.132 0.000 2.131 667 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 667 A C 1.859 179.490 177.584 0.078 0.000 1.158 667 A CA 1.860 53.947 52.037 0.083 0.000 0.665 667 A CB -0.437 18.584 19.000 0.034 0.000 0.795 667 A HN 0.139 nan 8.150 nan 0.000 0.460 668 S N -1.056 114.701 115.700 0.094 0.000 2.557 668 S HA 0.339 4.809 4.470 -0.000 0.000 0.223 668 S C 0.300 174.981 174.600 0.136 0.000 0.969 668 S CA -0.371 57.884 58.200 0.092 0.000 0.927 668 S CB -0.146 63.094 63.200 0.068 0.000 0.806 668 S HN 0.479 nan 8.310 nan 0.000 0.489 669 L N 1.368 122.697 121.223 0.176 0.000 2.334 669 L HA 0.418 4.758 4.340 -0.000 0.000 0.277 669 L C 0.034 177.011 176.870 0.178 0.000 1.075 669 L CA -0.800 54.163 54.840 0.206 0.000 0.804 669 L CB 1.017 43.226 42.059 0.250 0.000 1.174 669 L HN 0.426 nan 8.230 nan 0.000 0.438 670 W N 0.000 121.327 121.300 0.045 0.000 0.000 670 W HA 0.000 4.660 4.660 0.000 0.000 0.000 670 W CA 0.000 57.360 57.345 0.026 0.000 0.000 670 W CB 0.000 29.470 29.460 0.017 0.000 0.000 670 W HN 0.000 nan 8.180 nan 0.000 0.000