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 1mhc_1_C DATA FIRST_RESID 2 DATA SEQUENCE YFINILTL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.999 175.900 0.166 0.000 1.272 2 Y CA 0.000 58.155 58.100 0.092 0.000 1.940 2 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 3 F N 6.743 126.462 119.950 -0.384 0.000 2.588 3 F HA 0.716 5.242 4.527 -0.001 0.000 0.318 3 F C -1.917 173.732 175.800 -0.250 0.000 1.155 3 F CA -0.673 57.225 58.000 -0.170 0.000 0.967 3 F CB 0.904 39.823 39.000 -0.134 0.000 1.236 3 F HN 0.356 nan 8.300 nan 0.000 0.455 4 I N 4.831 124.982 120.570 -0.697 0.000 2.385 4 I HA 0.237 4.406 4.170 -0.001 0.000 0.294 4 I C -0.355 175.302 176.117 -0.767 0.000 0.988 4 I CA -0.693 60.334 61.300 -0.454 0.000 1.265 4 I CB 1.384 39.287 38.000 -0.162 0.000 1.388 4 I HN 0.533 nan 8.210 nan 0.000 0.480 5 N N 6.978 125.481 118.700 -0.328 0.000 2.400 5 N HA 0.038 4.777 4.740 -0.001 0.000 0.278 5 N C 1.128 176.556 175.510 -0.135 0.000 1.247 5 N CA -0.119 52.847 53.050 -0.141 0.000 0.970 5 N CB 0.283 38.783 38.487 0.022 0.000 1.312 5 N HN 0.493 nan 8.380 nan 0.000 0.488 6 I N 1.086 121.555 120.570 -0.167 0.000 2.068 6 I HA -0.219 3.950 4.170 -0.001 0.000 0.238 6 I C 0.865 176.974 176.117 -0.013 0.000 1.046 6 I CA 1.677 62.931 61.300 -0.077 0.000 1.306 6 I CB -0.478 37.517 38.000 -0.009 0.000 1.023 6 I HN 0.475 nan 8.210 nan 0.000 0.399 7 L N -0.643 120.598 121.223 0.030 0.000 2.401 7 L HA 0.240 4.580 4.340 -0.001 0.000 0.266 7 L C 0.590 177.480 176.870 0.034 0.000 0.991 7 L CA -0.373 54.483 54.840 0.026 0.000 0.818 7 L CB 1.979 44.053 42.059 0.025 0.000 1.321 7 L HN 0.199 nan 8.230 nan 0.000 0.413 8 T N 1.781 116.348 114.554 0.022 0.000 4.881 8 T HA -0.260 4.089 4.350 -0.001 0.000 0.318 8 T C 0.142 174.858 174.700 0.027 0.000 1.054 8 T CA 1.271 63.383 62.100 0.021 0.000 2.138 8 T CB -1.491 67.388 68.868 0.019 0.000 2.039 8 T HN 0.601 nan 8.240 nan 0.000 0.926 9 L N 0.000 121.243 121.223 0.033 0.000 2.949 9 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 9 L CA 0.000 54.867 54.840 0.045 0.000 0.813 9 L CB 0.000 42.077 42.059 0.030 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502