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 1i7t_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALWGVFPVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.646 177.584 0.104 0.000 1.274 1 A CA 0.000 52.079 52.037 0.071 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 L N 1.546 122.842 121.223 0.121 0.000 2.492 2 L HA 0.084 4.487 4.340 0.105 0.000 0.280 2 L C 0.720 177.747 176.870 0.261 0.000 1.240 2 L CA 0.019 54.966 54.840 0.178 0.000 0.831 2 L CB 0.345 42.503 42.059 0.164 0.000 1.100 2 L HN 0.856 nan 8.230 nan 0.000 0.505 3 W N 1.604 122.955 121.300 0.085 0.000 2.170 3 W HA 0.259 4.936 4.660 0.028 0.000 0.336 3 W C 1.064 177.630 176.519 0.078 0.000 1.283 3 W CA -0.766 56.613 57.345 0.056 0.000 1.224 3 W CB 0.776 30.262 29.460 0.042 0.000 1.132 3 W HN 0.526 nan 8.180 nan 0.000 0.571 4 G N 3.001 111.743 108.800 -0.097 0.000 2.777 4 G HA2 0.119 4.142 3.960 0.105 0.000 0.211 4 G HA3 0.119 4.142 3.960 0.105 0.000 0.211 4 G C -0.315 173.831 174.900 -1.257 0.000 1.149 4 G CA 0.021 44.875 45.100 -0.411 0.000 0.785 4 G HN 0.260 nan 8.290 nan 0.000 0.536 5 V N 0.450 119.318 119.914 -1.743 0.000 2.716 5 V HA 0.526 4.709 4.120 0.105 0.000 0.304 5 V C -0.664 174.479 176.094 -1.585 0.000 1.053 5 V CA -0.569 60.690 62.300 -1.736 0.000 0.984 5 V CB 1.404 32.343 31.823 -1.474 0.000 1.021 5 V HN 0.244 nan 8.190 nan 0.000 0.467 6 F N 3.975 123.591 119.950 -0.557 0.000 2.531 6 F HA 0.372 4.945 4.527 0.077 0.000 0.333 6 F C -1.540 174.130 175.800 -0.216 0.000 1.292 6 F CA -1.650 56.143 58.000 -0.344 0.000 1.184 6 F CB 0.378 39.251 39.000 -0.211 0.000 1.426 6 F HN 0.393 nan 8.300 nan 0.000 0.559 7 P HA 0.158 nan 4.420 nan 0.000 0.269 7 P C -0.467 176.865 177.300 0.054 0.000 1.217 7 P CA 0.007 63.117 63.100 0.017 0.000 0.783 7 P CB 1.962 33.719 31.700 0.096 0.000 0.898 8 V N 1.476 121.417 119.914 0.046 0.000 2.914 8 V HA 0.309 4.492 4.120 0.105 0.000 0.314 8 V C 0.806 176.924 176.094 0.040 0.000 1.084 8 V CA -0.953 61.371 62.300 0.040 0.000 0.963 8 V CB 1.874 33.714 31.823 0.028 0.000 1.025 8 V HN 0.431 nan 8.190 nan 0.000 0.432 9 L N 0.000 121.244 121.223 0.036 0.000 2.949 9 L HA 0.000 4.403 4.340 0.105 0.000 0.249 9 L CA 0.000 54.859 54.840 0.032 0.000 0.813 9 L CB 0.000 42.077 42.059 0.029 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502