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 1tji_1_P DATA FIRST_RESID 657 DATA SEQUENCE EQELLELDKW ASLW 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 657 E HA 0.000 nan 4.350 nan 0.000 0.291 657 E C 0.000 176.599 176.600 -0.001 0.000 1.382 657 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 657 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 658 Q N 1.240 121.039 119.800 -0.002 0.000 2.814 658 Q HA 0.498 4.838 4.340 -0.000 0.000 0.283 658 Q C -0.032 175.967 176.000 -0.002 0.000 1.071 658 Q CA -0.720 55.082 55.803 -0.002 0.000 0.849 658 Q CB 1.170 29.907 28.738 -0.002 0.000 1.437 658 Q HN 0.605 nan 8.270 nan 0.000 0.492 659 E N -0.845 119.353 120.200 -0.003 0.000 6.260 659 E HA -0.270 4.080 4.350 -0.000 0.000 0.174 659 E C -0.669 175.929 176.600 -0.004 0.000 1.475 659 E CA 0.549 56.947 56.400 -0.003 0.000 2.515 659 E CB -0.578 29.119 29.700 -0.004 0.000 1.897 659 E HN 0.286 nan 8.360 nan 0.000 0.457 660 L N 1.042 122.262 121.223 -0.005 0.000 2.745 660 L HA 0.338 4.678 4.340 -0.000 0.000 0.296 660 L C -0.945 175.921 176.870 -0.007 0.000 1.362 660 L CA 0.154 54.990 54.840 -0.006 0.000 0.724 660 L CB 0.439 42.495 42.059 -0.006 0.000 1.069 660 L HN 0.341 nan 8.230 nan 0.000 0.535 661 L N 0.449 121.667 121.223 -0.007 0.000 2.485 661 L HA 0.120 4.459 4.340 -0.000 0.000 0.275 661 L C 0.907 177.770 176.870 -0.011 0.000 1.207 661 L CA 0.401 55.236 54.840 -0.009 0.000 0.855 661 L CB 0.299 42.354 42.059 -0.007 0.000 1.114 661 L HN 0.394 nan 8.230 nan 0.000 0.485 662 E N 2.759 122.950 120.200 -0.015 0.000 2.313 662 E HA 0.261 4.611 4.350 -0.000 0.000 0.276 662 E C -0.726 175.860 176.600 -0.023 0.000 1.031 662 E CA -0.596 55.792 56.400 -0.021 0.000 0.857 662 E CB 0.992 30.676 29.700 -0.026 0.000 1.040 662 E HN 0.405 nan 8.360 nan 0.000 0.408 663 L N 3.244 124.451 121.223 -0.026 0.000 2.397 663 L HA 0.077 4.417 4.340 -0.000 0.000 0.271 663 L C 0.615 177.458 176.870 -0.045 0.000 1.148 663 L CA -0.274 54.550 54.840 -0.026 0.000 0.825 663 L CB 0.504 42.551 42.059 -0.020 0.000 1.117 663 L HN 0.645 nan 8.230 nan 0.000 0.456 664 D N 1.575 121.954 120.400 -0.035 0.000 2.364 664 D HA -0.085 4.555 4.640 -0.000 0.000 0.236 664 D C 1.114 177.333 176.300 -0.134 0.000 1.221 664 D CA 0.161 54.127 54.000 -0.057 0.000 0.891 664 D CB 0.807 41.609 40.800 0.003 0.000 1.190 664 D HN 0.440 nan 8.370 nan 0.000 0.449 665 K N 1.223 121.453 120.400 -0.283 0.000 2.113 665 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 665 K C 0.834 177.073 176.600 -0.601 0.000 1.047 665 K CA 1.306 57.250 56.287 -0.572 0.000 0.928 665 K CB -0.076 31.860 32.500 -0.940 0.000 0.716 665 K HN 0.634 nan 8.250 nan 0.000 0.446 666 W N -0.543 120.759 121.300 0.003 0.000 3.123 666 W HA 0.354 5.014 4.660 -0.000 0.000 0.383 666 W C 1.522 178.042 176.519 0.001 0.000 1.102 666 W CA -0.238 57.110 57.345 0.006 0.000 1.865 666 W CB 0.299 29.761 29.460 0.004 0.000 1.111 666 W HN 0.028 nan 8.180 nan 0.000 0.621 667 A N 0.703 123.598 122.820 0.124 0.000 2.070 667 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 667 A C 2.025 179.653 177.584 0.074 0.000 1.159 667 A CA 2.043 54.127 52.037 0.079 0.000 0.656 667 A CB -0.659 18.359 19.000 0.031 0.000 0.800 667 A HN 0.215 nan 8.150 nan 0.000 0.453 668 S N -1.747 114.005 115.700 0.088 0.000 2.557 668 S HA 0.415 4.885 4.470 -0.000 0.000 0.223 668 S C 0.070 174.750 174.600 0.134 0.000 0.969 668 S CA -0.430 57.822 58.200 0.087 0.000 0.927 668 S CB -0.350 62.888 63.200 0.062 0.000 0.806 668 S HN 0.254 nan 8.310 nan 0.000 0.489 669 L N 2.220 123.549 121.223 0.176 0.000 2.312 669 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 669 L C -0.044 176.939 176.870 0.188 0.000 1.070 669 L CA -0.937 54.032 54.840 0.215 0.000 0.805 669 L CB 0.732 42.959 42.059 0.279 0.000 1.174 669 L HN 0.532 nan 8.230 nan 0.000 0.434 670 W N 0.000 121.330 121.300 0.051 0.000 2.388 670 W HA 0.000 4.660 4.660 0.000 0.000 0.303 670 W CA 0.000 57.363 57.345 0.029 0.000 1.226 670 W CB 0.000 29.472 29.460 0.020 0.000 1.126 670 W HN 0.000 nan 8.180 nan 0.000 0.535