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 1isq_1_B DATA FIRST_RESID 469 DATA SEQUENCE KQATLFDF 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 469 K HA 0.000 nan 4.320 nan 0.000 0.191 469 K C 0.000 176.618 176.600 0.029 0.000 0.988 469 K CA 0.000 56.300 56.287 0.022 0.000 0.838 469 K CB 0.000 32.514 32.500 0.023 0.000 1.064 470 Q N 1.602 121.416 119.800 0.023 0.000 2.323 470 Q HA 0.523 4.863 4.340 0.000 0.000 0.257 470 Q C -0.635 175.389 176.000 0.040 0.000 1.022 470 Q CA 0.051 55.868 55.803 0.024 0.000 0.919 470 Q CB 0.831 29.573 28.738 0.007 0.000 1.220 470 Q HN 0.626 nan 8.270 nan 0.000 0.427 471 A N 3.625 126.489 122.820 0.074 0.000 2.313 471 A HA 0.529 4.849 4.320 0.000 0.000 0.261 471 A C 0.176 177.819 177.584 0.098 0.000 1.090 471 A CA -0.015 52.095 52.037 0.122 0.000 0.807 471 A CB 0.629 19.786 19.000 0.262 0.000 1.055 471 A HN 0.770 nan 8.150 nan 0.000 0.492 472 T N -0.005 114.611 114.554 0.103 0.000 2.943 472 T HA 0.443 4.793 4.350 0.000 0.000 0.284 472 T C 1.093 175.857 174.700 0.106 0.000 1.015 472 T CA -0.547 61.556 62.100 0.005 0.000 1.042 472 T CB 0.333 69.158 68.868 -0.072 0.000 1.055 472 T HN 0.420 nan 8.240 nan 0.000 0.500 473 L N 2.669 123.867 121.223 -0.040 0.000 2.265 473 L HA 0.067 4.407 4.340 0.000 0.000 0.215 473 L C 2.018 179.051 176.870 0.271 0.000 1.117 473 L CA 1.192 56.088 54.840 0.094 0.000 0.782 473 L CB -0.412 41.622 42.059 -0.041 0.000 0.914 473 L HN 0.768 nan 8.230 nan 0.000 0.441 474 F N -0.171 119.851 119.950 0.120 0.000 2.408 474 F HA -0.208 4.320 4.527 0.000 0.000 0.300 474 F C 1.808 177.630 175.800 0.037 0.000 1.090 474 F CA 0.060 58.101 58.000 0.068 0.000 1.427 474 F CB -0.071 38.951 39.000 0.037 0.000 1.070 474 F HN 0.205 nan 8.300 nan 0.000 0.549 475 D N -0.553 119.976 120.400 0.216 0.000 2.355 475 D HA 0.035 4.675 4.640 0.000 0.000 0.218 475 D C 0.144 176.189 176.300 -0.424 0.000 1.004 475 D CA 0.763 54.690 54.000 -0.122 0.000 0.880 475 D CB 0.118 40.755 40.800 -0.272 0.000 0.911 475 D HN 0.113 nan 8.370 nan 0.000 0.528 476 F N 0.000 119.994 119.950 0.073 0.000 2.286 476 F HA 0.000 4.527 4.527 0.000 0.000 0.279 476 F CA 0.000 58.030 58.000 0.050 0.000 1.383 476 F CB 0.000 39.020 39.000 0.034 0.000 1.145 476 F HN 0.000 nan 8.300 nan 0.000 0.574