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 2ksb_1_B DATA FIRST_RESID 365 DATA SEQUENCE RPKPQQFFGL M 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 365 R HA 0.000 4.373 4.340 0.055 0.000 0.208 365 R C 0.000 176.343 176.300 0.072 0.000 0.893 365 R CA 0.000 56.132 56.100 0.053 0.000 0.921 365 R CB 0.000 30.319 30.300 0.032 0.000 0.687 366 P HA -0.080 4.483 4.420 0.239 0.000 0.223 366 P C -0.493 176.841 177.300 0.057 0.000 1.151 366 P CA 1.766 64.949 63.100 0.138 0.000 0.787 366 P CB 0.507 32.286 31.700 0.132 0.000 0.788 367 K N -1.941 118.464 120.400 0.008 0.000 2.029 367 K HA 0.013 4.301 4.320 -0.054 0.000 0.205 367 K C -0.649 175.888 176.600 -0.104 0.000 1.042 367 K CA 2.701 58.961 56.287 -0.046 0.000 0.949 367 K CB -1.731 30.752 32.500 -0.028 0.000 0.740 367 K HN -0.171 8.049 8.250 0.021 0.043 0.442 368 P HA -0.170 4.202 4.420 -0.081 0.000 0.220 368 P C 1.248 178.505 177.300 -0.071 0.000 1.148 368 P CA 1.834 64.901 63.100 -0.054 0.000 0.803 368 P CB -0.156 31.551 31.700 0.012 0.000 0.782 369 Q N -1.055 118.685 119.800 -0.101 0.000 2.894 369 Q HA 0.118 4.558 4.340 0.168 0.000 0.358 369 Q C -0.762 174.761 176.000 -0.794 0.000 1.155 369 Q CA -0.915 54.791 55.803 -0.162 0.000 0.960 369 Q CB -1.574 27.156 28.738 -0.012 0.000 1.428 369 Q HN -0.605 7.588 8.270 -0.074 0.032 0.437 370 Q N -1.013 118.355 119.800 -0.719 0.000 2.329 370 Q HA -0.046 3.702 4.340 -0.987 0.000 0.208 370 Q C -0.304 175.220 176.000 -0.792 0.000 0.934 370 Q CA 0.199 55.516 55.803 -0.809 0.000 0.951 370 Q CB -0.240 28.201 28.738 -0.496 0.000 1.017 370 Q HN -0.822 7.014 8.270 -0.576 0.088 0.490 371 F N -2.084 117.515 119.950 -0.584 0.000 2.716 371 F HA -0.101 4.329 4.527 -0.162 0.000 0.301 371 F C 0.504 176.244 175.800 -0.099 0.000 1.210 371 F CA -0.021 57.822 58.000 -0.261 0.000 1.422 371 F CB -1.037 37.872 39.000 -0.153 0.000 1.073 371 F HN -0.101 7.716 8.300 -0.559 0.148 0.525 372 F N -0.814 119.194 119.950 0.097 0.000 2.802 372 F HA -0.051 4.526 4.527 0.085 0.000 0.302 372 F C 1.724 177.554 175.800 0.050 0.000 1.211 372 F CA -1.889 56.151 58.000 0.068 0.000 1.431 372 F CB -2.035 36.986 39.000 0.034 0.000 1.114 372 F HN -0.401 7.397 8.300 -0.590 0.148 0.567 373 G N -0.339 108.568 108.800 0.178 0.000 2.527 373 G HA2 -0.325 3.690 3.960 0.090 0.000 0.219 373 G HA3 -0.325 3.683 3.960 0.079 0.000 0.219 373 G C 0.397 175.367 174.900 0.117 0.000 1.117 373 G CA 1.637 46.805 45.100 0.114 0.000 0.759 373 G HN 0.004 8.238 8.290 0.129 0.133 0.556 374 L N -0.419 120.893 121.223 0.148 0.000 2.056 374 L HA -0.133 4.260 4.340 0.087 0.000 0.207 374 L C 0.757 177.677 176.870 0.084 0.000 1.078 374 L CA 1.813 56.718 54.840 0.109 0.000 0.749 374 L CB 0.452 42.581 42.059 0.118 0.000 0.901 374 L HN -0.537 7.728 8.230 0.202 0.086 0.433 375 M N 0.000 119.656 119.600 0.094 0.000 0.000 375 M HA 0.000 4.504 4.480 0.040 0.000 0.000 375 M CA 0.000 55.333 55.300 0.055 0.000 0.000 375 M CB 0.000 32.619 32.600 0.032 0.000 0.000 375 M HN 0.000 8.372 8.290 0.136 0.000 0.000