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 3o41_1_P DATA FIRST_RESID 427 DATA SEQUENCE KNRGIIKTFS 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 427 K HA 0.000 nan 4.320 nan 0.000 0.191 427 K C 0.000 176.595 176.600 -0.008 0.000 0.988 427 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 427 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 428 N N 2.013 120.709 118.700 -0.008 0.000 2.440 428 N HA 0.029 4.833 4.740 0.106 0.000 0.265 428 N C 0.369 175.872 175.510 -0.012 0.000 1.239 428 N CA -0.105 52.939 53.050 -0.010 0.000 0.909 428 N CB 0.733 39.214 38.487 -0.010 0.000 1.066 428 N HN 0.355 nan 8.380 nan 0.000 0.474 429 R N 2.793 123.285 120.500 -0.014 0.000 2.300 429 R HA 0.206 4.610 4.340 0.106 0.000 0.199 429 R C 1.033 177.321 176.300 -0.020 0.000 0.920 429 R CA 0.532 56.622 56.100 -0.016 0.000 1.046 429 R CB -0.774 29.517 30.300 -0.016 0.000 0.984 429 R HN 0.867 nan 8.270 nan 0.000 0.493 430 G N 1.588 110.376 108.800 -0.021 0.000 2.593 430 G HA2 -0.273 3.751 3.960 0.106 0.000 0.237 430 G HA3 -0.273 3.751 3.960 0.106 0.000 0.237 430 G C -0.107 174.772 174.900 -0.035 0.000 1.312 430 G CA -0.567 44.517 45.100 -0.027 0.000 0.896 430 G HN 0.094 nan 8.290 nan 0.000 0.574 431 I N 1.805 122.347 120.570 -0.047 0.000 2.752 431 I HA 0.102 4.335 4.170 0.106 0.000 0.289 431 I C 1.954 178.037 176.117 -0.057 0.000 1.197 431 I CA 0.887 62.149 61.300 -0.063 0.000 1.432 431 I CB 0.206 38.149 38.000 -0.095 0.000 1.359 431 I HN 0.656 nan 8.210 nan 0.000 0.571 432 I N 2.574 123.112 120.570 -0.052 0.000 4.070 432 I HA 0.248 4.482 4.170 0.106 0.000 0.328 432 I C 0.234 176.323 176.117 -0.045 0.000 1.298 432 I CA 0.018 61.293 61.300 -0.042 0.000 1.173 432 I CB 0.102 38.084 38.000 -0.030 0.000 1.051 432 I HN 0.400 nan 8.210 nan 0.000 0.409 433 K N 2.083 122.446 120.400 -0.061 0.000 2.535 433 K HA 0.408 4.791 4.320 0.106 0.000 0.250 433 K C -0.354 176.175 176.600 -0.117 0.000 0.948 433 K CA -0.462 55.786 56.287 -0.065 0.000 0.796 433 K CB 2.519 34.994 32.500 -0.041 0.000 1.216 433 K HN 0.157 nan 8.250 nan 0.000 0.432 434 T N -1.228 113.245 114.554 -0.134 0.000 2.946 434 T HA 0.456 4.870 4.350 0.106 0.000 0.295 434 T C 0.431 175.017 174.700 -0.190 0.000 1.143 434 T CA -0.620 61.321 62.100 -0.264 0.000 0.944 434 T CB 0.024 68.754 68.868 -0.230 0.000 1.800 434 T HN 0.254 nan 8.240 nan 0.000 0.590 435 F N 0.968 120.918 119.950 -0.000 0.000 2.459 435 F HA 0.488 5.015 4.527 -0.000 0.000 0.346 435 F C 1.192 176.992 175.800 -0.000 0.000 1.128 435 F CA -0.364 57.636 58.000 -0.000 0.000 1.268 435 F CB 0.838 39.838 39.000 -0.000 0.000 1.161 435 F HN 0.486 nan 8.300 nan 0.000 0.583 436 S N 0.000 115.832 115.700 0.219 0.000 2.498 436 S HA 0.000 4.533 4.470 0.106 0.000 0.327 436 S CA 0.000 58.270 58.200 0.116 0.000 1.107 436 S CB 0.000 63.244 63.200 0.073 0.000 0.593 436 S HN 0.000 nan 8.310 nan 0.000 0.517