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 2h2d_1_B DATA FIRST_RESID 2 DATA SEQUENCE KGQSTSRHKX LMF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.008 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 G N 0.652 109.443 108.800 -0.014 0.000 4.773 3 G HA2 -0.023 3.937 3.960 0.000 0.000 0.269 3 G HA3 -0.023 3.937 3.960 0.000 0.000 0.269 3 G C 0.628 175.502 174.900 -0.044 0.000 0.992 3 G CA -0.226 44.860 45.100 -0.023 0.000 0.775 3 G HN 0.018 nan 8.290 nan 0.000 0.471 4 Q N 0.953 120.729 119.800 -0.040 0.000 2.297 4 Q HA -0.142 4.198 4.340 0.000 0.000 0.208 4 Q C 2.628 178.574 176.000 -0.090 0.000 0.981 4 Q CA 1.528 57.301 55.803 -0.049 0.000 0.876 4 Q CB -0.295 28.424 28.738 -0.031 0.000 0.921 4 Q HN 0.663 nan 8.270 nan 0.000 0.446 5 S N 0.299 115.936 115.700 -0.104 0.000 2.399 5 S HA -0.144 4.326 4.470 0.000 0.000 0.231 5 S C 2.038 176.386 174.600 -0.420 0.000 1.022 5 S CA 1.583 59.684 58.200 -0.165 0.000 0.983 5 S CB -0.816 62.333 63.200 -0.085 0.000 0.803 5 S HN 0.534 nan 8.310 nan 0.000 0.480 6 T N -0.495 113.831 114.554 -0.380 0.000 2.929 6 T HA -0.008 4.343 4.350 0.000 0.000 0.271 6 T C 1.810 176.276 174.700 -0.391 0.000 1.085 6 T CA 1.417 63.203 62.100 -0.524 0.000 1.125 6 T CB -0.849 67.927 68.868 -0.154 0.000 0.874 6 T HN 0.389 nan 8.240 nan 0.000 0.494 7 S N 1.470 117.035 115.700 -0.226 0.000 2.428 7 S HA 0.059 4.529 4.470 0.000 0.000 0.230 7 S C 2.014 176.569 174.600 -0.074 0.000 1.014 7 S CA 0.433 58.578 58.200 -0.091 0.000 0.957 7 S CB -0.225 62.958 63.200 -0.030 0.000 0.784 7 S HN 0.590 nan 8.310 nan 0.000 0.499 8 R N 0.231 120.635 120.500 -0.160 0.000 2.316 8 R HA 0.067 4.407 4.340 0.000 0.000 0.202 8 R C 1.259 177.628 176.300 0.115 0.000 1.029 8 R CA 0.747 56.824 56.100 -0.038 0.000 1.018 8 R CB -0.210 30.072 30.300 -0.029 0.000 0.888 8 R HN 0.636 nan 8.270 nan 0.000 0.471 9 H N -0.607 118.474 119.070 0.018 0.000 2.595 9 H HA 0.169 4.725 4.556 0.000 0.000 0.265 9 H C 0.434 175.777 175.328 0.024 0.000 0.953 9 H CA -0.231 55.828 56.048 0.017 0.000 1.197 9 H CB 0.560 30.330 29.762 0.013 0.000 1.438 9 H HN -0.041 nan 8.280 nan 0.000 0.531 13 M N 2.004 121.616 119.600 0.021 0.000 2.205 13 M HA 0.652 5.132 4.480 0.000 0.000 0.344 13 M C -1.644 174.605 176.300 -0.086 0.000 1.085 13 M CA -0.180 55.151 55.300 0.052 0.000 1.001 13 M CB 1.098 33.697 32.600 -0.001 0.000 1.626 13 M HN 0.437 nan 8.290 nan 0.000 0.442 14 F N 0.000 119.951 119.950 0.001 0.000 0.000 14 F HA 0.000 4.527 4.527 0.000 0.000 0.000 14 F CA 0.000 58.000 58.000 0.000 0.000 0.000 14 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 14 F HN 0.000 nan 8.300 nan 0.000 0.000