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 2w10_1_D DATA FIRST_RESID 3 DATA SEQUENCE PPPRPTAPKP LL 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 3 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 3 P C 0.000 177.300 177.300 -0.000 0.000 1.155 3 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 3 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 4 P HA 0.450 4.870 4.420 -0.000 0.000 0.271 4 P C -2.404 174.896 177.300 -0.000 0.000 1.233 4 P CA -0.665 62.435 63.100 -0.000 0.000 0.789 4 P CB -0.902 30.798 31.700 -0.000 0.000 0.951 5 P HA 0.166 4.586 4.420 -0.000 0.000 0.269 5 P C -0.145 177.155 177.300 -0.000 0.000 1.215 5 P CA -0.070 63.030 63.100 -0.000 0.000 0.780 5 P CB 0.511 32.211 31.700 -0.000 0.000 0.898 6 R N 2.237 122.737 120.500 -0.000 0.000 2.734 6 R HA 0.189 4.529 4.340 -0.000 0.000 0.266 6 R C -1.756 174.544 176.300 -0.000 0.000 1.044 6 R CA -0.959 55.141 56.100 -0.000 0.000 1.128 6 R CB -0.877 29.423 30.300 -0.000 0.000 1.010 6 R HN 0.447 8.717 8.270 -0.000 0.000 0.461 7 P HA 0.038 4.458 4.420 -0.000 0.000 0.272 7 P C 0.194 177.494 177.300 -0.000 0.000 1.223 7 P CA -0.123 62.977 63.100 -0.000 0.000 0.784 7 P CB 0.753 32.453 31.700 -0.000 0.000 0.923 8 T N -3.267 111.287 114.554 -0.000 0.000 3.044 8 T HA 0.449 4.799 4.350 -0.000 0.000 0.260 8 T C 0.740 175.440 174.700 -0.000 0.000 1.019 8 T CA -0.217 61.883 62.100 -0.000 0.000 0.921 8 T CB -0.190 68.677 68.868 -0.000 0.000 1.053 8 T HN 0.474 8.714 8.240 -0.000 0.000 0.533 9 A N 2.888 125.708 122.820 -0.000 0.000 2.466 9 A HA 0.557 4.877 4.320 -0.000 0.000 0.238 9 A C -2.027 175.557 177.584 -0.000 0.000 1.074 9 A CA -1.034 51.003 52.037 -0.000 0.000 0.774 9 A CB -0.570 18.430 19.000 -0.000 0.000 1.015 9 A HN 0.336 8.486 8.150 -0.000 0.000 0.498 10 P HA 0.181 4.601 4.420 -0.000 0.000 0.269 10 P C -0.486 176.814 177.300 -0.000 0.000 1.209 10 P CA 0.092 63.192 63.100 -0.000 0.000 0.776 10 P CB 0.410 32.110 31.700 -0.000 0.000 0.876 11 K N 3.241 123.641 120.400 -0.000 0.000 2.174 11 K HA 0.326 4.646 4.320 -0.000 0.000 0.275 11 K C -1.747 174.853 176.600 -0.000 0.000 1.015 11 K CA -1.397 54.890 56.287 -0.000 0.000 0.933 11 K CB -0.056 32.444 32.500 -0.000 0.000 1.025 11 K HN 0.459 8.709 8.250 -0.000 0.000 0.463 12 P HA 0.091 4.511 4.420 -0.000 0.000 0.274 12 P C -0.644 176.656 177.300 -0.000 0.000 1.246 12 P CA -0.606 62.494 63.100 -0.000 0.000 0.795 12 P CB 0.446 32.146 31.700 -0.000 0.000 1.006 13 L N 0.813 122.036 121.223 -0.000 0.000 2.436 13 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 13 L C 0.632 177.502 176.870 -0.000 0.000 1.168 13 L CA -0.086 54.754 54.840 -0.000 0.000 0.815 13 L CB -0.293 41.766 42.059 -0.000 0.000 1.109 13 L HN 0.340 8.570 8.230 -0.000 0.000 0.462 14 L N 0.000 121.223 121.223 -0.000 0.000 2.949 14 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 14 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 14 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 14 L HN 0.000 8.230 8.230 -0.000 0.000 0.502