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 2zvk_1_V DATA FIRST_RESID 701 DATA SEQUENCE MQTLESFFKP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 701 M C 0.000 176.333 176.300 0.055 0.000 1.140 701 M CA 0.000 55.324 55.300 0.041 0.000 0.988 701 M CB 0.000 32.619 32.600 0.031 0.000 1.302 702 Q N 1.212 121.072 119.800 0.099 0.000 2.353 702 Q HA 0.563 4.903 4.340 0.000 0.000 0.268 702 Q C -0.459 175.633 176.000 0.153 0.000 1.045 702 Q CA -0.662 55.210 55.803 0.115 0.000 0.811 702 Q CB 2.758 31.577 28.738 0.134 0.000 1.305 702 Q HN 0.749 nan 8.270 nan 0.000 0.447 703 T N -1.061 113.556 114.554 0.104 0.000 2.734 703 T HA 0.017 4.367 4.350 0.000 0.000 0.314 703 T C 0.751 175.557 174.700 0.177 0.000 1.057 703 T CA -0.466 61.697 62.100 0.105 0.000 1.047 703 T CB 0.391 69.302 68.868 0.071 0.000 0.991 703 T HN 0.446 nan 8.240 nan 0.000 0.540 704 L N 1.061 122.366 121.223 0.138 0.000 2.627 704 L HA 0.239 4.579 4.340 0.000 0.000 0.233 704 L C 1.826 178.804 176.870 0.180 0.000 1.144 704 L CA 1.177 56.094 54.840 0.129 0.000 0.892 704 L CB -1.248 40.882 42.059 0.119 0.000 1.039 704 L HN 0.981 nan 8.230 nan 0.000 0.442 705 E N -3.758 116.543 120.200 0.170 0.000 2.641 705 E HA 0.110 4.460 4.350 0.000 0.000 0.224 705 E C 0.842 177.480 176.600 0.064 0.000 0.951 705 E CA 0.132 56.620 56.400 0.147 0.000 1.102 705 E CB 0.018 29.795 29.700 0.127 0.000 1.091 705 E HN 0.198 nan 8.360 nan 0.000 0.507 706 S N 0.168 115.880 115.700 0.020 0.000 2.650 706 S HA 0.189 4.659 4.470 0.000 0.000 0.219 706 S C 0.114 174.470 174.600 -0.406 0.000 0.960 706 S CA 0.051 58.148 58.200 -0.173 0.000 0.925 706 S CB -0.207 62.843 63.200 -0.251 0.000 0.775 706 S HN 0.292 nan 8.310 nan 0.000 0.525 707 F N -0.724 119.084 119.950 -0.236 0.000 2.817 707 F HA 0.478 5.005 4.527 0.000 0.000 0.333 707 F C -0.184 175.371 175.800 -0.408 0.000 1.085 707 F CA -0.546 57.203 58.000 -0.419 0.000 1.170 707 F CB 0.602 39.143 39.000 -0.766 0.000 1.066 707 F HN 0.025 nan 8.300 nan 0.000 0.564 708 F N 0.873 120.925 119.950 0.169 0.000 2.563 708 F HA 0.461 4.988 4.527 0.000 0.000 0.316 708 F C 0.160 175.994 175.800 0.057 0.000 1.076 708 F CA -2.048 56.014 58.000 0.102 0.000 0.921 708 F CB 1.364 40.418 39.000 0.090 0.000 1.209 708 F HN -0.390 nan 8.300 nan 0.000 0.462 709 K N 3.034 123.601 120.400 0.278 0.000 2.368 709 K HA 0.397 4.717 4.320 0.000 0.000 0.282 709 K C -1.973 174.688 176.600 0.101 0.000 1.035 709 K CA -1.175 55.195 56.287 0.138 0.000 0.973 709 K CB 0.296 32.851 32.500 0.092 0.000 0.957 709 K HN 0.365 nan 8.250 nan 0.000 0.474 710 P HA 0.000 nan 4.420 nan 0.000 0.216 710 P CA 0.000 63.130 63.100 0.049 0.000 0.800 710 P CB 0.000 31.729 31.700 0.048 0.000 0.726