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 1nx1_1_D DATA FIRST_RESID 701 DATA SEQUENCE DAIDALSSDF T 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 701 D HA 0.000 nan 4.640 nan 0.000 0.175 701 D C 0.000 176.282 176.300 -0.030 0.000 2.045 701 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 701 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 702 A N 1.765 124.567 122.820 -0.030 0.000 2.015 702 A HA 0.012 4.332 4.320 0.000 0.000 0.219 702 A C 2.138 179.692 177.584 -0.050 0.000 1.163 702 A CA 0.938 52.954 52.037 -0.034 0.000 0.646 702 A CB -0.438 18.545 19.000 -0.029 0.000 0.806 702 A HN 0.368 nan 8.150 nan 0.000 0.448 703 I N 0.793 121.331 120.570 -0.053 0.000 2.179 703 I HA -0.211 3.959 4.170 0.000 0.000 0.242 703 I C 1.881 177.946 176.117 -0.086 0.000 1.088 703 I CA 1.498 62.754 61.300 -0.073 0.000 1.357 703 I CB -1.555 36.409 38.000 -0.061 0.000 1.051 703 I HN 0.307 nan 8.210 nan 0.000 0.409 704 D N 1.167 121.529 120.400 -0.063 0.000 2.116 704 D HA -0.190 4.450 4.640 0.000 0.000 0.193 704 D C 2.240 178.501 176.300 -0.066 0.000 0.998 704 D CA 1.834 55.799 54.000 -0.059 0.000 0.836 704 D CB -0.095 40.683 40.800 -0.038 0.000 0.951 704 D HN 0.341 nan 8.370 nan 0.000 0.449 705 A N 1.068 123.854 122.820 -0.056 0.000 1.865 705 A HA -0.156 4.164 4.320 0.000 0.000 0.217 705 A C 2.510 180.048 177.584 -0.076 0.000 1.191 705 A CA 1.104 53.110 52.037 -0.051 0.000 0.623 705 A CB -0.905 18.073 19.000 -0.037 0.000 0.826 705 A HN 0.208 nan 8.150 nan 0.000 0.444 706 L N -0.612 120.547 121.223 -0.106 0.000 2.042 706 L HA -0.196 4.144 4.340 0.000 0.000 0.210 706 L C 2.903 179.602 176.870 -0.285 0.000 1.076 706 L CA 1.667 56.409 54.840 -0.164 0.000 0.749 706 L CB -0.651 41.300 42.059 -0.180 0.000 0.893 706 L HN 0.520 nan 8.230 nan 0.000 0.432 707 S N -0.147 115.383 115.700 -0.283 0.000 2.400 707 S HA -0.196 4.275 4.470 0.000 0.000 0.232 707 S C 2.178 176.677 174.600 -0.168 0.000 1.025 707 S CA 1.683 59.684 58.200 -0.332 0.000 0.993 707 S CB -0.220 62.866 63.200 -0.190 0.000 0.808 707 S HN 0.623 nan 8.310 nan 0.000 0.478 708 S N 0.236 115.885 115.700 -0.085 0.000 2.481 708 S HA -0.010 4.460 4.470 0.000 0.000 0.231 708 S C 1.280 175.899 174.600 0.032 0.000 0.996 708 S CA 0.813 59.006 58.200 -0.012 0.000 0.942 708 S CB -0.372 62.822 63.200 -0.010 0.000 0.768 708 S HN 0.472 nan 8.310 nan 0.000 0.520 709 D N 0.545 120.958 120.400 0.023 0.000 2.312 709 D HA 0.112 4.753 4.640 0.000 0.000 0.211 709 D C -0.389 176.076 176.300 0.274 0.000 0.964 709 D CA 0.389 54.454 54.000 0.108 0.000 0.877 709 D CB -0.188 40.669 40.800 0.094 0.000 0.924 709 D HN 0.338 nan 8.370 nan 0.000 0.515 710 F N 2.084 122.034 119.950 -0.000 0.000 2.472 710 F HA 0.091 4.618 4.527 -0.000 0.000 0.364 710 F C 1.609 177.409 175.800 -0.000 0.000 1.090 710 F CA -1.124 56.876 58.000 -0.000 0.000 1.188 710 F CB 0.044 39.044 39.000 -0.000 0.000 1.105 710 F HN -0.249 nan 8.300 nan 0.000 0.536 711 T N 0.000 114.619 114.554 0.108 0.000 0.000 711 T HA 0.000 4.350 4.350 0.000 0.000 0.000 711 T CA 0.000 62.129 62.100 0.049 0.000 0.000 711 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 711 T HN 0.000 nan 8.240 nan 0.000 0.000