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 1sn9_1_D DATA FIRST_RESID 401 DATA SEQUENCE YRIXSYDFXD ELAKLLRQAX 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 0.000 176.000 175.900 0.166 0.000 1.272 401 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 401 Y CB 0.000 38.574 38.460 0.190 0.000 1.050 402 R N 3.455 124.083 120.500 0.212 0.000 2.604 402 R HA 0.873 5.224 4.340 0.019 0.000 0.287 402 R C -0.739 175.637 176.300 0.126 0.000 0.970 402 R CA -0.829 55.378 56.100 0.178 0.000 0.946 402 R CB 2.211 32.574 30.300 0.105 0.000 1.127 402 R HN 0.583 nan 8.270 nan 0.000 0.473 406 Y N 3.090 123.429 120.300 0.065 0.000 2.313 406 Y HA 0.558 5.111 4.550 0.006 0.000 0.332 406 Y C 0.273 176.249 175.900 0.126 0.000 1.071 406 Y CA -0.637 57.523 58.100 0.100 0.000 1.169 406 Y CB 0.673 39.219 38.460 0.143 0.000 1.192 406 Y HN 0.105 nan 8.280 nan 0.000 0.487 407 D N 4.977 125.514 120.400 0.228 0.000 2.470 407 D HA 0.003 4.655 4.640 0.019 0.000 0.226 407 D C -0.243 176.220 176.300 0.272 0.000 1.196 407 D CA -0.004 54.118 54.000 0.204 0.000 0.979 407 D CB -0.481 40.386 40.800 0.112 0.000 1.059 407 D HN 0.376 nan 8.370 nan 0.000 0.515 411 E N 0.900 121.082 120.200 -0.030 0.000 2.110 411 E HA -0.050 4.312 4.350 0.019 0.000 0.193 411 E C 2.211 178.725 176.600 -0.143 0.000 0.988 411 E CA 0.692 57.068 56.400 -0.040 0.000 0.804 411 E CB 0.001 29.743 29.700 0.070 0.000 0.745 411 E HN 0.453 nan 8.360 nan 0.000 0.458 412 L N 0.481 121.518 121.223 -0.310 0.000 2.027 412 L HA -0.147 4.204 4.340 0.019 0.000 0.206 412 L C 2.566 179.337 176.870 -0.165 0.000 1.074 412 L CA 1.124 55.774 54.840 -0.318 0.000 0.745 412 L CB -0.526 41.247 42.059 -0.477 0.000 0.898 412 L HN 0.066 nan 8.230 nan 0.000 0.433 413 A N -0.029 122.716 122.820 -0.125 0.000 1.940 413 A HA -0.238 4.094 4.320 0.019 0.000 0.219 413 A C 2.311 179.865 177.584 -0.050 0.000 1.176 413 A CA 1.713 53.709 52.037 -0.068 0.000 0.631 413 A CB -0.379 18.597 19.000 -0.039 0.000 0.814 413 A HN 0.317 nan 8.150 nan 0.000 0.446 414 K N -0.428 119.944 120.400 -0.046 0.000 2.032 414 K HA -0.103 4.228 4.320 0.019 0.000 0.209 414 K C 1.893 178.474 176.600 -0.031 0.000 1.048 414 K CA 1.535 57.805 56.287 -0.029 0.000 0.927 414 K CB -0.452 32.038 32.500 -0.017 0.000 0.712 414 K HN 0.503 nan 8.250 nan 0.000 0.441 415 L N 0.969 122.165 121.223 -0.045 0.000 2.083 415 L HA -0.192 4.160 4.340 0.019 0.000 0.209 415 L C 2.413 179.262 176.870 -0.035 0.000 1.083 415 L CA 0.953 55.771 54.840 -0.037 0.000 0.752 415 L CB -0.517 41.513 42.059 -0.049 0.000 0.899 415 L HN 0.200 nan 8.230 nan 0.000 0.433 416 L N -0.442 120.755 121.223 -0.044 0.000 2.012 416 L HA -0.221 4.130 4.340 0.019 0.000 0.210 416 L C 2.914 179.769 176.870 -0.024 0.000 1.073 416 L CA 1.459 56.277 54.840 -0.036 0.000 0.748 416 L CB -0.502 41.533 42.059 -0.041 0.000 0.891 416 L HN 0.260 nan 8.230 nan 0.000 0.431 417 R N -0.457 120.029 120.500 -0.023 0.000 2.090 417 R HA -0.116 4.236 4.340 0.019 0.000 0.228 417 R C 2.211 178.503 176.300 -0.012 0.000 1.110 417 R CA 0.938 57.028 56.100 -0.016 0.000 0.973 417 R CB -0.340 29.951 30.300 -0.014 0.000 0.869 417 R HN 0.516 nan 8.270 nan 0.000 0.440 418 Q N 0.916 120.708 119.800 -0.013 0.000 2.050 418 Q HA -0.029 4.322 4.340 0.019 0.000 0.202 418 Q C 1.112 177.107 176.000 -0.009 0.000 0.980 418 Q CA 1.164 56.962 55.803 -0.009 0.000 0.840 418 Q CB -0.147 28.586 28.738 -0.008 0.000 0.898 418 Q HN 0.276 nan 8.270 nan 0.000 0.424 421 G N 0.000 108.796 108.800 -0.006 0.000 5.446 421 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 421 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 421 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 421 G HN 0.000 nan 8.290 nan 0.000 0.925