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 2oyv_1_A DATA FIRST_RESID 2 DATA SEQUENCE LYENKPRRPY IL 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 L HA 0.000 4.310 4.340 -0.050 0.000 0.249 2 L C 0.000 176.930 176.870 0.099 0.000 1.165 2 L CA 0.000 54.856 54.840 0.026 0.000 0.813 2 L CB 0.000 42.061 42.059 0.004 0.000 0.961 3 Y N 1.491 121.791 120.300 0.001 0.000 2.442 3 Y HA 0.350 4.901 4.550 0.001 0.000 0.344 3 Y C -0.583 175.318 175.900 0.002 0.000 0.976 3 Y CA -1.017 57.084 58.100 0.002 0.000 1.040 3 Y CB 1.615 40.075 38.460 0.002 0.000 1.228 3 Y HN -0.040 8.046 8.280 -0.324 0.000 0.451 4 E N 5.705 125.965 120.200 0.100 0.000 2.003 4 E HA -0.072 4.262 4.350 -0.026 0.000 0.279 4 E C -0.426 176.234 176.600 0.099 0.000 1.132 4 E CA -0.479 55.945 56.400 0.040 0.000 0.888 4 E CB -0.372 29.346 29.700 0.030 0.000 1.056 4 E HN 0.338 8.780 8.360 0.136 0.000 0.399 5 N N 3.653 122.393 118.700 0.065 0.000 2.444 5 N HA 0.003 4.840 4.740 0.161 0.000 0.271 5 N C -0.673 174.870 175.510 0.056 0.000 1.069 5 N CA -0.112 53.005 53.050 0.112 0.000 0.965 5 N CB 0.808 39.377 38.487 0.138 0.000 1.092 5 N HN 0.189 8.546 8.380 -0.039 0.000 0.476 6 K N 3.640 124.075 120.400 0.058 0.000 2.613 6 K HA 0.316 4.655 4.320 0.030 0.000 0.248 6 K C -2.573 174.050 176.600 0.038 0.000 0.959 6 K CA -1.578 54.732 56.287 0.038 0.000 0.855 6 K CB 0.964 33.483 32.500 0.031 0.000 1.143 6 K HN 0.104 8.398 8.250 0.073 0.000 0.437 7 P HA 0.028 4.468 4.420 0.033 0.000 0.271 7 P C -0.493 176.824 177.300 0.030 0.000 1.216 7 P CA -0.402 62.717 63.100 0.031 0.000 0.771 7 P CB 0.568 32.284 31.700 0.027 0.000 0.864 8 R N 3.074 123.592 120.500 0.029 0.000 2.296 8 R HA 0.133 4.492 4.340 0.031 0.000 0.327 8 R C -0.399 175.921 176.300 0.032 0.000 1.137 8 R CA -0.289 55.828 56.100 0.029 0.000 1.020 8 R CB -0.019 30.297 30.300 0.026 0.000 1.110 8 R HN 0.291 8.578 8.270 0.028 0.000 0.499 9 R N 5.786 126.309 120.500 0.039 0.000 2.248 9 R HA 0.232 4.591 4.340 0.031 0.000 0.328 9 R C -1.347 174.988 176.300 0.059 0.000 1.067 9 R CA -2.003 54.122 56.100 0.042 0.000 0.924 9 R CB -0.388 29.937 30.300 0.041 0.000 1.013 9 R HN 0.192 8.486 8.270 0.041 0.000 0.454 10 P HA -0.017 4.454 4.420 0.085 0.000 0.282 10 P C -0.973 176.376 177.300 0.082 0.000 1.262 10 P CA -0.576 62.563 63.100 0.065 0.000 0.773 10 P CB 0.708 32.431 31.700 0.038 0.000 0.879 11 Y N 5.846 126.148 120.300 0.003 0.000 2.263 11 Y HA -0.197 4.354 4.550 0.002 0.000 0.292 11 Y C 1.400 177.301 175.900 0.002 0.000 1.130 11 Y CA 1.599 59.700 58.100 0.002 0.000 1.179 11 Y CB 0.174 38.635 38.460 0.002 0.000 0.998 11 Y HN 0.188 8.603 8.280 0.225 0.000 0.532 12 I N -3.089 117.542 120.570 0.102 0.000 2.830 12 I HA -0.107 4.070 4.170 0.011 0.000 0.263 12 I C -0.329 175.773 176.117 -0.024 0.000 1.230 12 I CA 0.551 61.871 61.300 0.034 0.000 1.480 12 I CB -0.291 37.750 38.000 0.068 0.000 1.095 12 I HN 0.067 8.371 8.210 0.157 0.000 0.455 13 L N 0.000 121.204 121.223 -0.031 0.000 2.949 13 L HA 0.000 4.313 4.340 -0.046 0.000 0.249 13 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 13 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 13 L HN 0.000 8.187 8.230 -0.015 0.034 0.502