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 1q1j_1_Q DATA FIRST_RESID 305 DATA SEQUENCE KRIHIXXGPG RA 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 305 K HA 0.000 nan 4.320 nan 0.000 0.191 305 K C 0.000 176.582 176.600 -0.030 0.000 0.988 305 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 305 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 306 R N 2.058 122.534 120.500 -0.039 0.000 2.451 306 R HA 0.557 4.896 4.340 -0.001 0.000 0.307 306 R C -0.443 175.700 176.300 -0.261 0.000 0.965 306 R CA -0.869 55.137 56.100 -0.157 0.000 0.865 306 R CB 1.569 31.792 30.300 -0.130 0.000 1.174 306 R HN 0.659 nan 8.270 nan 0.000 0.455 307 I N 3.962 124.365 120.570 -0.279 0.000 2.371 307 I HA 0.165 4.334 4.170 -0.001 0.000 0.290 307 I C 0.213 176.103 176.117 -0.378 0.000 1.028 307 I CA -0.245 60.926 61.300 -0.215 0.000 1.345 307 I CB 0.562 38.498 38.000 -0.107 0.000 1.407 307 I HN 0.380 nan 8.210 nan 0.000 0.501 308 H N 7.017 126.087 119.070 -0.000 0.000 2.539 308 H HA 0.485 5.041 4.556 -0.000 0.000 0.332 308 H C -0.245 175.083 175.328 -0.000 0.000 1.031 308 H CA -0.557 55.491 56.048 -0.000 0.000 1.206 308 H CB 1.902 31.665 29.762 -0.000 0.000 1.446 308 H HN 0.315 nan 8.280 nan 0.000 0.496 313 P HA 0.435 nan 4.420 nan 0.000 0.276 313 P C 0.899 178.198 177.300 -0.001 0.000 1.253 313 P CA 1.145 64.249 63.100 0.006 0.000 0.766 313 P CB 1.107 32.809 31.700 0.004 0.000 0.845 314 G N 2.324 111.121 108.800 -0.005 0.000 2.176 314 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.232 314 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.232 314 G C 0.161 175.043 174.900 -0.030 0.000 0.986 314 G CA -0.523 44.568 45.100 -0.015 0.000 0.643 314 G HN 0.577 nan 8.290 nan 0.000 0.522 315 R N 0.317 120.802 120.500 -0.026 0.000 2.720 315 R HA 0.858 5.197 4.340 -0.001 0.000 0.272 315 R C 0.681 176.962 176.300 -0.033 0.000 0.991 315 R CA 0.001 56.067 56.100 -0.057 0.000 1.010 315 R CB 1.004 31.290 30.300 -0.025 0.000 1.141 315 R HN 0.582 nan 8.270 nan 0.000 0.494 316 A N 0.000 122.781 122.820 -0.066 0.000 2.254 316 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 316 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 316 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 316 A HN 0.000 nan 8.150 nan 0.000 0.486