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 2p5e_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 L N 3.466 124.686 121.223 -0.005 0.000 2.464 2 L HA 0.393 4.733 4.340 0.001 0.000 0.264 2 L C 0.588 177.458 176.870 0.001 0.000 1.199 2 L CA -0.757 54.080 54.840 -0.005 0.000 0.818 2 L CB 0.276 42.324 42.059 -0.018 0.000 1.102 2 L HN 0.674 nan 8.230 nan 0.000 0.473 3 L N 1.470 122.700 121.223 0.010 0.000 2.483 3 L HA -0.040 4.300 4.340 0.001 0.000 0.276 3 L C 0.837 177.709 176.870 0.003 0.000 1.213 3 L CA 0.937 55.795 54.840 0.031 0.000 0.843 3 L CB 0.654 42.738 42.059 0.042 0.000 1.107 3 L HN 0.681 nan 8.230 nan 0.000 0.487 4 M N 2.369 121.983 119.600 0.023 0.000 2.556 4 M HA 0.147 4.627 4.480 0.001 0.000 0.264 4 M C -0.612 175.532 176.300 -0.261 0.000 1.163 4 M CA 0.535 55.751 55.300 -0.139 0.000 1.186 4 M CB 0.357 32.873 32.600 -0.139 0.000 1.321 4 M HN 0.503 nan 8.290 nan 0.000 0.485 5 W N 2.506 123.806 121.300 -0.000 0.000 2.417 5 W HA 0.510 5.170 4.660 -0.000 0.000 0.315 5 W C -0.779 175.740 176.519 -0.000 0.000 1.045 5 W CA -0.757 56.588 57.345 -0.000 0.000 1.221 5 W CB 0.609 30.069 29.460 -0.000 0.000 1.309 5 W HN 0.047 nan 8.180 nan 0.000 0.453 6 I N 0.359 121.037 120.570 0.180 0.000 2.466 6 I HA 0.652 4.823 4.170 0.001 0.000 0.289 6 I C -0.338 175.844 176.117 0.108 0.000 1.026 6 I CA -0.792 60.577 61.300 0.114 0.000 1.078 6 I CB 1.933 39.966 38.000 0.055 0.000 1.249 6 I HN 0.063 nan 8.210 nan 0.000 0.429 7 T N 5.229 119.837 114.554 0.089 0.000 2.817 7 T HA 0.248 4.599 4.350 0.001 0.000 0.293 7 T C 0.075 174.804 174.700 0.048 0.000 0.964 7 T CA -0.269 61.874 62.100 0.071 0.000 1.085 7 T CB 0.986 69.888 68.868 0.055 0.000 0.921 7 T HN 0.632 nan 8.240 nan 0.000 0.502 8 Q N 1.156 120.982 119.800 0.043 0.000 2.428 8 Q HA 0.205 4.546 4.340 0.001 0.000 0.276 8 Q C 0.947 176.962 176.000 0.024 0.000 1.059 8 Q CA -0.518 55.303 55.803 0.030 0.000 0.923 8 Q CB 0.258 29.012 28.738 0.027 0.000 1.283 8 Q HN 0.908 nan 8.270 nan 0.000 0.447 9 C N 0.000 119.311 119.300 0.018 0.000 2.653 9 C HA 0.000 4.461 4.460 0.001 0.000 0.325 9 C CA 0.000 59.027 59.018 0.015 0.000 1.963 9 C CB 0.000 27.747 27.740 0.012 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568