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 1sna_1_D DATA FIRST_RESID 401 DATA SEQUENCE YRIXSYDFXD ELXKLLRQAX G 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 401 Y HA 0.000 nan 4.550 nan 0.000 0.201 401 Y C 0.000 176.005 175.900 0.175 0.000 1.272 401 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 401 Y CB 0.000 38.568 38.460 0.180 0.000 1.050 402 R N 2.723 123.411 120.500 0.313 0.000 2.854 402 R HA 0.762 5.102 4.340 0.000 0.000 0.271 402 R C -1.181 175.221 176.300 0.171 0.000 0.994 402 R CA -1.001 55.244 56.100 0.242 0.000 0.945 402 R CB 2.344 32.733 30.300 0.148 0.000 1.194 402 R HN 0.373 nan 8.270 nan 0.000 0.476 406 Y N 3.918 124.249 120.300 0.051 0.000 2.393 406 Y HA 0.467 5.017 4.550 0.000 0.000 0.338 406 Y C -0.688 175.286 175.900 0.123 0.000 1.029 406 Y CA -0.195 57.953 58.100 0.080 0.000 1.239 406 Y CB 0.544 39.053 38.460 0.082 0.000 1.170 406 Y HN 0.120 nan 8.280 nan 0.000 0.515 407 D N 7.964 128.190 120.400 -0.289 0.000 2.608 407 D HA -0.010 4.631 4.640 0.000 0.000 0.224 407 D C 0.108 176.396 176.300 -0.020 0.000 1.123 407 D CA 0.221 54.159 54.000 -0.103 0.000 1.030 407 D CB -0.789 39.925 40.800 -0.144 0.000 1.093 407 D HN 0.383 nan 8.370 nan 0.000 0.497 411 E N 0.886 121.021 120.200 -0.109 0.000 2.110 411 E HA -0.058 4.292 4.350 0.000 0.000 0.193 411 E C 1.303 177.850 176.600 -0.089 0.000 0.988 411 E CA 0.331 56.681 56.400 -0.084 0.000 0.804 411 E CB 0.042 29.721 29.700 -0.037 0.000 0.745 411 E HN 0.206 nan 8.360 nan 0.000 0.458 415 L N 2.321 123.526 121.223 -0.029 0.000 2.046 415 L HA -0.029 4.311 4.340 0.000 0.000 0.208 415 L C 2.011 178.869 176.870 -0.020 0.000 1.077 415 L CA 1.368 56.197 54.840 -0.018 0.000 0.747 415 L CB -0.168 41.881 42.059 -0.017 0.000 0.896 415 L HN 0.297 nan 8.230 nan 0.000 0.432 416 L N -0.471 120.734 121.223 -0.029 0.000 2.046 416 L HA -0.238 4.103 4.340 0.000 0.000 0.208 416 L C 2.864 179.723 176.870 -0.017 0.000 1.077 416 L CA 1.425 56.251 54.840 -0.023 0.000 0.747 416 L CB -0.691 41.351 42.059 -0.028 0.000 0.896 416 L HN 0.333 nan 8.230 nan 0.000 0.432 417 R N 0.281 120.770 120.500 -0.019 0.000 2.073 417 R HA -0.190 4.151 4.340 0.000 0.000 0.234 417 R C 2.300 178.593 176.300 -0.011 0.000 1.134 417 R CA 1.700 57.790 56.100 -0.015 0.000 0.952 417 R CB -0.151 30.138 30.300 -0.018 0.000 0.850 417 R HN 0.454 nan 8.270 nan 0.000 0.433 418 Q N 0.050 119.843 119.800 -0.011 0.000 2.124 418 Q HA -0.034 4.307 4.340 0.000 0.000 0.202 418 Q C 1.002 176.999 176.000 -0.005 0.000 0.977 418 Q CA 1.087 56.886 55.803 -0.007 0.000 0.850 418 Q CB -0.109 28.626 28.738 -0.004 0.000 0.901 418 Q HN 0.347 nan 8.270 nan 0.000 0.429 421 G N 0.000 108.798 108.800 -0.004 0.000 5.446 421 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 421 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 421 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 421 G HN 0.000 nan 8.290 nan 0.000 0.925