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 1rk0_1_P DATA FIRST_RESID 1 DATA SEQUENCE SSIEFARL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 S N 3.294 118.986 115.700 -0.013 0.000 2.579 2 S HA 0.519 4.989 4.470 -0.000 0.000 0.275 2 S C 0.441 174.952 174.600 -0.149 0.000 1.345 2 S CA -0.794 57.378 58.200 -0.047 0.000 1.031 2 S CB 0.285 63.520 63.200 0.058 0.000 0.892 2 S HN 1.042 nan 8.310 nan 0.000 0.529 3 I N 0.579 120.956 120.570 -0.321 0.000 2.764 3 I HA 0.197 4.367 4.170 -0.000 0.000 0.294 3 I C 0.625 176.429 176.117 -0.523 0.000 1.045 3 I CA -0.512 60.560 61.300 -0.381 0.000 1.340 3 I CB 0.845 38.598 38.000 -0.411 0.000 1.436 3 I HN 0.874 nan 8.210 nan 0.000 0.567 4 E N 5.595 125.619 120.200 -0.294 0.000 2.217 4 E HA 0.135 4.485 4.350 -0.000 0.000 0.279 4 E C -1.270 175.207 176.600 -0.204 0.000 1.068 4 E CA -0.455 55.847 56.400 -0.164 0.000 0.882 4 E CB 0.456 30.121 29.700 -0.059 0.000 1.039 4 E HN 0.345 nan 8.360 nan 0.000 0.418 5 F N 2.493 122.443 119.950 -0.000 0.000 2.459 5 F HA 0.273 4.800 4.527 -0.000 0.000 0.346 5 F C 0.966 176.766 175.800 -0.000 0.000 1.128 5 F CA -0.367 57.633 58.000 -0.000 0.000 1.268 5 F CB 0.807 39.807 39.000 -0.000 0.000 1.161 5 F HN 0.444 nan 8.300 nan 0.000 0.583 6 A N 3.540 126.465 122.820 0.175 0.000 2.293 6 A HA 0.598 4.917 4.320 -0.000 0.000 0.302 6 A C 0.132 177.774 177.584 0.096 0.000 1.119 6 A CA -0.944 51.152 52.037 0.099 0.000 0.823 6 A CB 0.533 19.570 19.000 0.060 0.000 1.097 6 A HN 0.641 nan 8.150 nan 0.000 0.491 7 R N 0.654 121.190 120.500 0.061 0.000 2.643 7 R HA 0.253 4.593 4.340 -0.000 0.000 0.270 7 R C -0.036 176.286 176.300 0.035 0.000 1.061 7 R CA 0.041 56.167 56.100 0.043 0.000 1.107 7 R CB -0.084 30.234 30.300 0.030 0.000 0.999 7 R HN 0.669 nan 8.270 nan 0.000 0.460 8 L N 0.000 121.238 121.223 0.025 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.065 42.059 0.009 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502