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 1lew_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPDLRVVIPP 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.600 176.600 -0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 P HA -0.060 4.360 4.420 -0.000 0.000 0.257 3 P C -0.583 176.717 177.300 -0.000 0.000 1.153 3 P CA 0.135 63.235 63.100 -0.000 0.000 0.762 3 P CB 0.352 32.053 31.700 -0.000 0.000 0.743 4 D N 2.898 123.298 120.400 -0.000 0.000 2.977 4 D HA 0.076 4.716 4.640 -0.000 0.000 0.241 4 D C -0.266 176.034 176.300 -0.000 0.000 1.206 4 D CA 0.187 54.187 54.000 -0.000 0.000 0.902 4 D CB -0.563 40.237 40.800 -0.000 0.000 1.131 4 D HN 0.297 8.667 8.370 -0.000 0.000 0.447 5 L N 0.723 121.946 121.223 -0.000 0.000 2.334 5 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 5 L C 0.586 177.456 176.870 -0.000 0.000 1.036 5 L CA -0.856 53.984 54.840 -0.000 0.000 0.807 5 L CB 1.487 43.546 42.059 -0.000 0.000 1.231 5 L HN -0.217 8.013 8.230 -0.000 0.000 0.438 6 R N 1.532 122.032 120.500 -0.000 0.000 2.744 6 R HA 0.787 5.127 4.340 -0.000 0.000 0.279 6 R C -1.482 174.818 176.300 -0.000 0.000 0.977 6 R CA -0.783 55.317 56.100 -0.000 0.000 0.906 6 R CB 2.478 32.778 30.300 -0.000 0.000 1.197 6 R HN 0.317 8.587 8.270 -0.000 0.000 0.463 7 V N 1.731 121.645 119.914 -0.000 0.000 2.971 7 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 7 V C -0.498 175.596 176.094 -0.000 0.000 1.130 7 V CA -0.891 61.409 62.300 -0.000 0.000 0.964 7 V CB 3.024 34.847 31.823 -0.000 0.000 1.029 7 V HN 0.412 8.602 8.190 -0.000 0.000 0.427 8 V N 5.348 125.262 119.914 -0.000 0.000 2.498 8 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 8 V C -0.141 175.953 176.094 -0.000 0.000 1.048 8 V CA -0.416 61.884 62.300 -0.000 0.000 0.967 8 V CB 1.407 33.230 31.823 -0.000 0.000 0.988 8 V HN 0.508 8.698 8.190 -0.000 0.000 0.473 9 I N 6.747 127.317 120.570 -0.000 0.000 2.336 9 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 9 I C -1.779 174.338 176.117 -0.000 0.000 0.991 9 I CA -2.413 58.887 61.300 -0.000 0.000 1.227 9 I CB 1.008 39.008 38.000 -0.000 0.000 1.366 9 I HN 0.488 8.698 8.210 -0.000 0.000 0.466 10 P HA 0.408 4.828 4.420 -0.000 0.000 0.272 10 P C -2.259 175.041 177.300 -0.000 0.000 1.230 10 P CA -0.697 62.403 63.100 -0.000 0.000 0.788 10 P CB -0.410 31.290 31.700 -0.000 0.000 0.949 11 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 11 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 11 P CB 0.000 31.700 31.700 -0.000 0.000 0.726