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 1zhb_1_I DATA FIRST_RESID 1 DATA SEQUENCE KALYNYAPI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.290 56.287 0.004 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 A N 1.584 124.392 122.820 -0.020 0.000 2.267 2 A HA 0.595 4.915 4.320 -0.000 0.000 0.271 2 A C -0.731 176.837 177.584 -0.027 0.000 1.131 2 A CA -0.223 51.791 52.037 -0.038 0.000 0.818 2 A CB 0.281 19.236 19.000 -0.075 0.000 1.118 2 A HN 0.503 nan 8.150 nan 0.000 0.501 3 L N -1.083 120.118 121.223 -0.037 0.000 2.346 3 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 3 L C -1.463 175.398 176.870 -0.015 0.000 1.006 3 L CA -0.405 54.446 54.840 0.019 0.000 0.817 3 L CB 1.183 43.261 42.059 0.032 0.000 1.272 3 L HN 0.550 nan 8.230 nan 0.000 0.421 4 Y N 3.861 124.180 120.300 0.032 0.000 2.404 4 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 4 Y C 0.787 176.724 175.900 0.061 0.000 0.995 4 Y CA 0.238 58.362 58.100 0.040 0.000 1.201 4 Y CB 0.419 38.906 38.460 0.045 0.000 1.151 4 Y HN 0.682 nan 8.280 nan 0.000 0.517 5 N N 1.882 120.697 118.700 0.192 0.000 2.415 5 N HA -0.045 4.695 4.740 -0.000 0.000 0.248 5 N C -0.111 175.533 175.510 0.222 0.000 1.271 5 N CA -0.353 52.800 53.050 0.171 0.000 0.913 5 N CB 0.736 39.286 38.487 0.105 0.000 1.129 5 N HN 0.607 nan 8.380 nan 0.000 0.444 6 Y N 1.049 121.385 120.300 0.060 0.000 2.926 6 Y HA 0.397 4.947 4.550 -0.000 0.000 0.207 6 Y C 0.403 176.322 175.900 0.032 0.000 0.927 6 Y CA 0.063 58.188 58.100 0.041 0.000 1.055 6 Y CB -0.521 37.955 38.460 0.027 0.000 1.056 6 Y HN 0.530 nan 8.280 nan 0.000 0.462 7 A N 1.869 124.711 122.820 0.037 0.000 2.401 7 A HA 0.427 4.747 4.320 -0.000 0.000 0.259 7 A C -2.214 175.389 177.584 0.031 0.000 1.103 7 A CA -1.189 50.825 52.037 -0.038 0.000 0.789 7 A CB -1.040 17.978 19.000 0.031 0.000 1.035 7 A HN 0.453 nan 8.150 nan 0.000 0.491 8 P HA 0.153 nan 4.420 nan 0.000 0.271 8 P C 0.311 177.626 177.300 0.024 0.000 1.238 8 P CA -0.307 62.803 63.100 0.016 0.000 0.794 8 P CB 0.300 32.002 31.700 0.002 0.000 0.959 9 I N 0.000 120.583 120.570 0.022 0.000 2.984 9 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 9 I CA 0.000 61.314 61.300 0.023 0.000 1.566 9 I CB 0.000 38.012 38.000 0.019 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494