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 1fm6_1_B DATA FIRST_RESID 630 DATA SEQUENCE HKILHRLLQE 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 630 H HA 0.000 nan 4.556 nan 0.000 0.296 630 H C 0.000 175.356 175.328 0.047 0.000 0.993 630 H CA 0.000 56.067 56.048 0.032 0.000 1.023 630 H CB 0.000 29.793 29.762 0.052 0.000 1.292 631 K N 1.936 122.387 120.400 0.086 0.000 1.978 631 K HA -0.086 4.233 4.320 -0.001 0.000 0.214 631 K C 1.686 178.350 176.600 0.107 0.000 1.049 631 K CA 2.053 58.379 56.287 0.065 0.000 0.939 631 K CB -0.813 31.701 32.500 0.023 0.000 0.721 631 K HN 0.588 nan 8.250 nan 0.000 0.441 632 I N 0.559 121.183 120.570 0.089 0.000 2.076 632 I HA -0.266 3.903 4.170 -0.001 0.000 0.237 632 I C 2.664 178.833 176.117 0.086 0.000 1.059 632 I CA 1.404 62.749 61.300 0.075 0.000 1.317 632 I CB -0.391 37.641 38.000 0.054 0.000 1.037 632 I HN 0.333 nan 8.210 nan 0.000 0.398 633 L N 0.707 121.983 121.223 0.089 0.000 2.021 633 L HA -0.329 4.010 4.340 -0.001 0.000 0.215 633 L C 2.727 179.638 176.870 0.068 0.000 1.074 633 L CA 2.265 57.139 54.840 0.057 0.000 0.760 633 L CB -1.320 40.756 42.059 0.028 0.000 0.889 633 L HN 0.474 nan 8.230 nan 0.000 0.433 634 H N 0.391 119.487 119.070 0.044 0.000 2.353 634 H HA -0.198 4.357 4.556 -0.001 0.000 0.300 634 H C 2.429 177.773 175.328 0.027 0.000 1.090 634 H CA 2.057 58.131 56.048 0.043 0.000 1.327 634 H CB 0.021 29.827 29.762 0.073 0.000 1.383 634 H HN 0.349 nan 8.280 nan 0.000 0.508 635 R N 0.466 121.092 120.500 0.211 0.000 2.073 635 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 635 R C 2.636 178.969 176.300 0.056 0.000 1.134 635 R CA 1.314 57.496 56.100 0.137 0.000 0.952 635 R CB -0.253 30.103 30.300 0.093 0.000 0.850 635 R HN 0.309 nan 8.270 nan 0.000 0.433 636 L N 0.789 122.033 121.223 0.034 0.000 2.265 636 L HA -0.162 4.178 4.340 -0.001 0.000 0.215 636 L C 2.318 179.175 176.870 -0.021 0.000 1.117 636 L CA 0.765 55.609 54.840 0.006 0.000 0.782 636 L CB -0.242 41.821 42.059 0.006 0.000 0.914 636 L HN 0.295 nan 8.230 nan 0.000 0.441 637 L N -0.277 120.912 121.223 -0.056 0.000 2.179 637 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 637 L C 2.535 179.355 176.870 -0.083 0.000 1.096 637 L CA 0.925 55.709 54.840 -0.093 0.000 0.779 637 L CB -0.230 41.726 42.059 -0.172 0.000 0.922 637 L HN 0.463 nan 8.230 nan 0.000 0.443 638 Q N 0.480 120.238 119.800 -0.070 0.000 2.319 638 Q HA 0.053 4.392 4.340 -0.001 0.000 0.202 638 Q C 0.222 176.215 176.000 -0.011 0.000 0.896 638 Q CA -0.165 55.615 55.803 -0.039 0.000 0.942 638 Q CB 0.097 28.822 28.738 -0.022 0.000 1.083 638 Q HN 0.559 nan 8.270 nan 0.000 0.510 639 E N 0.000 120.196 120.200 -0.006 0.000 2.725 639 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 639 E CA 0.000 56.400 56.400 0.001 0.000 0.976 639 E CB 0.000 29.703 29.700 0.005 0.000 0.812 639 E HN 0.000 nan 8.360 nan 0.000 0.440