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 1i31_1_P DATA FIRST_RESID 1 DATA SEQUENCE FYRALM 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.730 175.800 -0.116 0.000 0.967 1 F CA 0.000 57.937 58.000 -0.106 0.000 1.383 1 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 2 Y N 2.055 122.469 120.300 0.189 0.000 2.397 2 Y HA 0.556 5.106 4.550 0.000 0.000 0.335 2 Y C 0.358 176.316 175.900 0.096 0.000 1.213 2 Y CA -0.054 58.108 58.100 0.104 0.000 1.391 2 Y CB 0.561 39.066 38.460 0.076 0.000 1.293 2 Y HN 0.163 nan 8.280 nan 0.000 0.557 3 R N 1.096 121.756 120.500 0.267 0.000 2.795 3 R HA 0.651 4.991 4.340 0.000 0.000 0.275 3 R C -0.801 175.568 176.300 0.114 0.000 0.981 3 R CA -1.466 54.725 56.100 0.151 0.000 0.917 3 R CB 1.430 31.794 30.300 0.107 0.000 1.202 3 R HN 0.726 nan 8.270 nan 0.000 0.469 4 A N 1.719 124.580 122.820 0.069 0.000 2.531 4 A HA 0.267 4.587 4.320 0.000 0.000 0.236 4 A C -0.353 177.254 177.584 0.038 0.000 1.062 4 A CA 0.014 52.075 52.037 0.039 0.000 0.760 4 A CB 0.038 19.053 19.000 0.025 0.000 0.995 4 A HN 0.488 nan 8.150 nan 0.000 0.501 5 L N 4.126 125.365 121.223 0.026 0.000 2.325 5 L HA 0.497 4.838 4.340 0.000 0.000 0.281 5 L C -0.046 176.833 176.870 0.014 0.000 1.004 5 L CA -0.606 54.249 54.840 0.025 0.000 0.823 5 L CB 1.157 43.233 42.059 0.027 0.000 1.236 5 L HN 0.743 nan 8.230 nan 0.000 0.415 6 M N 0.000 119.608 119.600 0.014 0.000 2.572 6 M HA 0.000 4.480 4.480 0.000 0.000 0.227 6 M CA 0.000 55.305 55.300 0.009 0.000 0.988 6 M CB 0.000 32.605 32.600 0.009 0.000 1.302 6 M HN 0.000 nan 8.290 nan 0.000 0.411