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 2z3f_1_N DATA FIRST_RESID 503 DATA SEQUENCE KRIAPTPVYP 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 503 K HA 0.000 nan 4.320 nan 0.000 0.191 503 K C 0.000 176.601 176.600 0.002 0.000 0.988 503 K CA 0.000 56.288 56.287 0.001 0.000 0.838 503 K CB 0.000 32.501 32.500 0.001 0.000 1.064 504 R N 3.903 124.404 120.500 0.002 0.000 2.663 504 R HA 0.677 5.017 4.340 -0.000 0.000 0.267 504 R C -1.672 174.630 176.300 0.002 0.000 1.038 504 R CA -0.651 55.451 56.100 0.002 0.000 0.886 504 R CB 1.306 31.607 30.300 0.002 0.000 1.249 504 R HN 0.594 nan 8.270 nan 0.000 0.463 505 I N -0.498 120.074 120.570 0.003 0.000 2.842 505 I HA 0.627 4.797 4.170 -0.000 0.000 0.297 505 I C -0.909 175.210 176.117 0.003 0.000 1.380 505 I CA -1.191 60.111 61.300 0.003 0.000 1.018 505 I CB 2.227 40.229 38.000 0.003 0.000 1.311 505 I HN 0.707 nan 8.210 nan 0.000 0.439 506 A N 4.870 127.692 122.820 0.003 0.000 2.450 506 A HA 0.666 4.986 4.320 -0.000 0.000 0.255 506 A C -1.986 175.601 177.584 0.005 0.000 1.096 506 A CA -0.924 51.115 52.037 0.004 0.000 0.778 506 A CB -0.712 18.290 19.000 0.003 0.000 1.031 506 A HN 0.677 nan 8.150 nan 0.000 0.494 507 P HA 0.216 nan 4.420 nan 0.000 0.272 507 P C -0.406 176.899 177.300 0.009 0.000 1.230 507 P CA 0.028 63.133 63.100 0.008 0.000 0.788 507 P CB 0.497 32.203 31.700 0.010 0.000 0.949 508 T N 2.937 117.498 114.554 0.011 0.000 2.771 508 T HA 0.430 4.780 4.350 -0.000 0.000 0.281 508 T C -2.113 172.597 174.700 0.017 0.000 0.982 508 T CA -0.904 61.203 62.100 0.012 0.000 0.978 508 T CB 0.588 69.463 68.868 0.012 0.000 0.930 508 T HN 0.407 nan 8.240 nan 0.000 0.447 509 P HA 0.367 nan 4.420 nan 0.000 0.285 509 P C 0.259 177.580 177.300 0.036 0.000 1.259 509 P CA -0.414 62.700 63.100 0.024 0.000 0.794 509 P CB 1.331 33.037 31.700 0.010 0.000 0.940 510 V N 1.842 121.793 119.914 0.062 0.000 2.672 510 V HA 0.093 4.213 4.120 -0.000 0.000 0.242 510 V C 0.164 176.356 176.094 0.163 0.000 1.059 510 V CA 0.855 63.209 62.300 0.090 0.000 1.081 510 V CB -0.636 31.238 31.823 0.086 0.000 0.752 510 V HN 0.649 nan 8.190 nan 0.000 0.472 511 Y N 1.009 121.309 120.300 -0.000 0.000 2.348 511 Y HA 0.566 5.116 4.550 -0.000 0.000 0.321 511 Y C -2.415 173.485 175.900 -0.000 0.000 1.163 511 Y CA -2.248 55.852 58.100 -0.000 0.000 1.070 511 Y CB 0.797 39.257 38.460 -0.000 0.000 1.250 511 Y HN 0.175 nan 8.280 nan 0.000 0.425 512 P HA 0.000 nan 4.420 nan 0.000 0.216 512 P CA 0.000 62.807 63.100 -0.489 0.000 0.800 512 P CB 0.000 31.500 31.700 -0.334 0.000 0.726