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 1nx0_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 0.000 176.284 176.300 -0.027 0.000 2.045 701 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 701 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 702 A N 0.860 123.666 122.820 -0.024 0.000 2.119 702 A HA 0.056 4.378 4.320 0.002 0.000 0.216 702 A C 1.973 179.535 177.584 -0.037 0.000 1.152 702 A CA 0.488 52.510 52.037 -0.026 0.000 0.708 702 A CB -0.216 18.773 19.000 -0.018 0.000 0.805 702 A HN 0.248 nan 8.150 nan 0.000 0.460 703 I N 0.700 121.247 120.570 -0.040 0.000 2.233 703 I HA -0.156 4.015 4.170 0.002 0.000 0.243 703 I C 1.654 177.721 176.117 -0.083 0.000 1.093 703 I CA 1.248 62.516 61.300 -0.055 0.000 1.380 703 I CB -1.489 36.485 38.000 -0.042 0.000 1.067 703 I HN 0.276 nan 8.210 nan 0.000 0.413 704 D N 1.406 121.765 120.400 -0.069 0.000 2.149 704 D HA -0.144 4.497 4.640 0.002 0.000 0.198 704 D C 2.260 178.505 176.300 -0.093 0.000 0.990 704 D CA 1.558 55.510 54.000 -0.080 0.000 0.839 704 D CB -0.051 40.717 40.800 -0.055 0.000 0.948 704 D HN 0.304 nan 8.370 nan 0.000 0.460 705 A N 1.198 123.975 122.820 -0.073 0.000 1.851 705 A HA -0.164 4.157 4.320 0.002 0.000 0.216 705 A C 2.449 179.974 177.584 -0.099 0.000 1.195 705 A CA 1.119 53.115 52.037 -0.068 0.000 0.622 705 A CB -0.952 18.020 19.000 -0.046 0.000 0.831 705 A HN 0.202 nan 8.150 nan 0.000 0.444 706 L N -0.683 120.475 121.223 -0.109 0.000 2.083 706 L HA -0.157 4.184 4.340 0.002 0.000 0.209 706 L C 2.882 179.556 176.870 -0.326 0.000 1.083 706 L CA 1.479 56.228 54.840 -0.151 0.000 0.752 706 L CB -0.440 41.556 42.059 -0.106 0.000 0.899 706 L HN 0.502 nan 8.230 nan 0.000 0.433 707 S N -0.454 115.054 115.700 -0.319 0.000 2.399 707 S HA -0.165 4.306 4.470 0.002 0.000 0.231 707 S C 2.204 176.550 174.600 -0.424 0.000 1.022 707 S CA 1.572 59.497 58.200 -0.457 0.000 0.983 707 S CB -0.102 62.947 63.200 -0.251 0.000 0.803 707 S HN 0.625 nan 8.310 nan 0.000 0.480 708 S N 1.404 116.958 115.700 -0.243 0.000 2.425 708 S HA -0.086 4.385 4.470 0.002 0.000 0.225 708 S C 1.495 176.027 174.600 -0.114 0.000 1.024 708 S CA 1.082 59.194 58.200 -0.146 0.000 0.951 708 S CB -0.734 62.415 63.200 -0.085 0.000 0.796 708 S HN 0.764 nan 8.310 nan 0.000 0.498 709 D N 1.746 122.070 120.400 -0.126 0.000 2.263 709 D HA -0.072 4.569 4.640 0.002 0.000 0.208 709 D C 0.472 176.819 176.300 0.078 0.000 0.971 709 D CA 0.533 54.516 54.000 -0.029 0.000 0.867 709 D CB -0.662 40.129 40.800 -0.015 0.000 0.929 709 D HN 0.628 nan 8.370 nan 0.000 0.492 710 F N -0.494 119.456 119.950 -0.000 0.000 2.467 710 F HA 0.588 5.115 4.527 -0.000 0.000 0.336 710 F C 0.446 176.246 175.800 -0.000 0.000 1.123 710 F CA -2.186 55.814 58.000 -0.000 0.000 0.964 710 F CB 0.574 39.575 39.000 -0.000 0.000 1.136 710 F HN -0.179 nan 8.300 nan 0.000 0.447 711 T N 0.000 114.741 114.554 0.312 0.000 0.000 711 T HA 0.000 4.351 4.350 0.002 0.000 0.000 711 T CA 0.000 62.220 62.100 0.200 0.000 0.000 711 T CB 0.000 68.929 68.868 0.102 0.000 0.000 711 T HN 0.000 nan 8.240 nan 0.000 0.000