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 3ixa_1_F DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.888 176.870 0.030 0.000 1.165 1 L CA 0.000 54.849 54.840 0.015 0.000 0.813 1 L CB 0.000 42.069 42.059 0.016 0.000 0.961 2 L N 3.316 124.554 121.223 0.024 0.000 2.473 2 L HA 0.271 4.611 4.340 -0.000 0.000 0.268 2 L C 0.022 176.952 176.870 0.100 0.000 1.215 2 L CA -0.079 54.792 54.840 0.050 0.000 0.823 2 L CB 0.238 42.304 42.059 0.012 0.000 1.099 2 L HN 0.538 nan 8.230 nan 0.000 0.483 3 F N 0.682 120.604 119.950 -0.046 0.000 2.518 3 F HA 0.216 4.743 4.527 0.000 0.000 0.359 3 F C 1.110 176.830 175.800 -0.134 0.000 1.118 3 F CA -0.571 57.399 58.000 -0.050 0.000 1.287 3 F CB 1.073 40.065 39.000 -0.013 0.000 1.132 3 F HN 0.428 nan 8.300 nan 0.000 0.587 4 G N 4.053 112.489 108.800 -0.607 0.000 2.986 4 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 4 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 4 G C -0.417 173.665 174.900 -1.364 0.000 1.156 4 G CA 0.130 44.673 45.100 -0.929 0.000 0.763 4 G HN 0.585 nan 8.290 nan 0.000 0.547 5 Y N 1.389 120.856 120.300 -1.389 0.000 2.473 5 Y HA 0.311 4.861 4.550 -0.000 0.000 0.345 5 Y C -2.142 173.334 175.900 -0.706 0.000 0.932 5 Y CA -2.824 54.715 58.100 -0.936 0.000 1.124 5 Y CB 0.728 38.819 38.460 -0.614 0.000 1.162 5 Y HN -0.004 nan 8.280 nan 0.000 0.629 6 P HA 0.095 nan 4.420 nan 0.000 0.268 6 P C -0.238 176.985 177.300 -0.128 0.000 1.204 6 P CA 0.281 63.338 63.100 -0.072 0.000 0.768 6 P CB 2.325 33.985 31.700 -0.066 0.000 0.842 7 V N 4.424 124.306 119.914 -0.053 0.000 2.680 7 V HA 0.239 4.359 4.120 -0.000 0.000 0.309 7 V C -0.117 175.925 176.094 -0.087 0.000 1.052 7 V CA -0.852 61.369 62.300 -0.132 0.000 0.908 7 V CB 1.256 33.078 31.823 -0.002 0.000 1.001 7 V HN 0.418 nan 8.190 nan 0.000 0.431 8 Y N 3.173 123.498 120.300 0.043 0.000 2.702 8 Y HA 0.196 4.745 4.550 -0.000 0.000 0.336 8 Y C 1.018 176.939 175.900 0.034 0.000 1.235 8 Y CA -0.060 58.060 58.100 0.033 0.000 1.492 8 Y CB 0.395 38.869 38.460 0.024 0.000 1.308 8 Y HN 0.606 nan 8.280 nan 0.000 0.589 9 V N 0.000 120.036 119.914 0.204 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.371 62.300 0.119 0.000 1.235 9 V CB 0.000 31.873 31.823 0.084 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556