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 3e6f_1_P DATA FIRST_RESID 1 DATA SEQUENCE IGPGRAFYA 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.116 176.117 -0.002 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 1 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 2 G N 0.736 109.535 108.800 -0.002 0.000 2.535 2 G HA2 0.817 4.777 3.960 0.000 0.000 0.303 2 G HA3 0.817 4.777 3.960 0.000 0.000 0.303 2 G C -2.427 172.472 174.900 -0.003 0.000 1.237 2 G CA -1.141 43.958 45.100 -0.002 0.000 0.986 2 G HN 0.826 nan 8.290 nan 0.000 0.494 3 P HA 0.489 nan 4.420 nan 0.000 0.279 3 P C -0.360 176.936 177.300 -0.007 0.000 1.252 3 P CA -0.203 62.897 63.100 -0.000 0.000 0.811 3 P CB 1.734 33.437 31.700 0.005 0.000 1.035 4 G N 1.441 110.235 108.800 -0.010 0.000 2.513 4 G HA2 0.422 4.382 3.960 0.000 0.000 0.317 4 G HA3 0.422 4.382 3.960 0.000 0.000 0.317 4 G C -0.474 174.404 174.900 -0.037 0.000 1.277 4 G CA -0.653 44.429 45.100 -0.029 0.000 0.955 4 G HN 0.298 nan 8.290 nan 0.000 0.484 5 R N 1.075 121.536 120.500 -0.064 0.000 2.298 5 R HA 0.475 4.815 4.340 0.000 0.000 0.310 5 R C 0.479 176.656 176.300 -0.205 0.000 1.068 5 R CA -0.169 55.874 56.100 -0.094 0.000 0.957 5 R CB 1.420 31.654 30.300 -0.109 0.000 1.003 5 R HN 0.578 nan 8.270 nan 0.000 0.454 6 A N 3.097 125.760 122.820 -0.263 0.000 2.585 6 A HA 0.354 4.674 4.320 0.000 0.000 0.266 6 A C -0.607 176.328 177.584 -1.081 0.000 1.178 6 A CA -0.124 51.539 52.037 -0.623 0.000 0.966 6 A CB 0.492 19.095 19.000 -0.661 0.000 1.170 6 A HN 0.498 nan 8.150 nan 0.000 0.558 7 F N -1.019 118.791 119.950 -0.233 0.000 2.574 7 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 7 F C -0.451 175.215 175.800 -0.224 0.000 1.130 7 F CA -1.101 56.790 58.000 -0.182 0.000 0.936 7 F CB 1.047 40.006 39.000 -0.068 0.000 1.219 7 F HN 0.099 nan 8.300 nan 0.000 0.445 8 Y N 1.526 121.915 120.300 0.148 0.000 2.300 8 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 8 Y C 0.856 176.809 175.900 0.089 0.000 1.270 8 Y CA -0.463 57.689 58.100 0.087 0.000 1.352 8 Y CB 0.717 39.208 38.460 0.051 0.000 1.286 8 Y HN 0.765 nan 8.280 nan 0.000 0.536 9 A N 0.000 122.960 122.820 0.233 0.000 2.254 9 A HA 0.000 4.320 4.320 0.000 0.000 0.244 9 A CA 0.000 52.119 52.037 0.136 0.000 0.836 9 A CB 0.000 19.060 19.000 0.100 0.000 0.831 9 A HN 0.000 nan 8.150 nan 0.000 0.486