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 1e75_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDPLcAW Rc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.109 45.100 0.014 0.000 0.502 2 c N 0.992 119.608 118.600 0.027 0.000 2.409 2 c HA -0.031 4.563 4.570 0.039 0.000 0.284 2 c C 1.952 176.071 174.090 0.048 0.000 1.354 2 c CA 1.091 57.445 56.329 0.041 0.000 1.787 2 c CB -0.959 41.583 42.510 0.053 0.000 1.900 2 c HN 0.603 8.848 8.230 0.024 0.000 0.520 3 c N 1.095 119.718 118.600 0.038 0.000 2.514 3 c HA -0.108 4.496 4.570 0.057 0.000 0.289 3 c C 0.648 174.759 174.090 0.035 0.000 1.458 3 c CA 1.283 57.636 56.329 0.040 0.000 1.669 3 c CB -2.222 40.304 42.510 0.026 0.000 1.613 3 c HN 0.428 8.633 8.230 0.028 0.041 0.594 4 S N 1.565 117.284 115.700 0.032 0.000 2.431 4 S HA -0.089 4.394 4.470 0.023 0.000 0.210 4 S C -0.367 174.249 174.600 0.028 0.000 1.013 4 S CA 1.041 59.256 58.200 0.025 0.000 0.920 4 S CB 0.432 63.644 63.200 0.020 0.000 0.882 4 S HN -0.230 7.958 8.310 0.035 0.142 0.567 5 D N 2.056 122.473 120.400 0.028 0.000 2.383 5 D HA 0.277 4.929 4.640 0.019 0.000 0.252 5 D C -0.699 175.620 176.300 0.032 0.000 1.166 5 D CA -1.989 52.026 54.000 0.025 0.000 0.879 5 D CB 0.582 41.394 40.800 0.020 0.000 1.164 5 D HN -0.017 8.370 8.370 0.029 0.000 0.462 6 P HA -0.087 4.361 4.420 0.047 0.000 0.230 6 P C 0.515 177.823 177.300 0.012 0.000 1.158 6 P CA 1.198 64.314 63.100 0.027 0.000 0.769 6 P CB 0.272 31.980 31.700 0.014 0.000 0.807 7 L N -3.152 118.073 121.223 0.004 0.000 2.291 7 L HA -0.094 4.216 4.340 -0.049 0.000 0.214 7 L C 1.203 178.078 176.870 0.009 0.000 1.120 7 L CA 2.039 56.869 54.840 -0.016 0.000 0.799 7 L CB -0.243 41.810 42.059 -0.010 0.000 0.925 7 L HN -0.231 7.952 8.230 0.009 0.052 0.446 8 c N -2.698 115.941 118.600 0.064 0.000 3.580 8 c HA 0.081 4.751 4.570 0.166 0.000 0.337 8 c C 0.860 175.081 174.090 0.219 0.000 1.412 8 c CA -0.350 56.061 56.329 0.137 0.000 1.797 8 c CB 0.199 42.766 42.510 0.094 0.000 2.470 8 c HN 0.256 8.371 8.230 0.057 0.149 0.691 9 A N 1.434 124.354 122.820 0.167 0.000 2.067 9 A HA -0.026 4.505 4.320 0.115 -0.143 0.219 9 A C 1.320 179.037 177.584 0.221 0.000 1.158 9 A CA 2.539 54.666 52.037 0.151 0.000 0.661 9 A CB -0.503 18.556 19.000 0.098 0.000 0.801 9 A HN 0.121 8.247 8.150 0.110 0.089 0.452 10 W N -1.998 119.302 121.300 -0.000 0.000 2.387 10 W HA -0.255 4.405 4.660 -0.000 0.000 0.272 10 W C -0.074 176.445 176.519 -0.000 0.000 1.224 10 W CA -0.230 57.115 57.345 -0.000 0.000 1.210 10 W CB -0.519 28.941 29.460 -0.000 0.000 1.125 10 W HN -0.131 8.326 8.180 0.498 0.022 0.572 11 R N -0.126 120.288 120.500 -0.145 0.000 2.857 11 R HA 0.066 4.249 4.340 -0.262 0.000 0.216 11 R C -0.695 175.548 176.300 -0.096 0.000 1.555 11 R CA -0.436 55.463 56.100 -0.334 0.000 1.408 11 R CB -0.750 29.032 30.300 -0.864 0.000 1.553 11 R HN -0.755 7.587 8.270 0.203 0.049 0.708 12 c N 0.000 118.590 118.600 -0.017 0.000 2.653 12 c HA 0.000 4.582 4.570 0.021 0.000 0.325 12 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 12 c CB 0.000 42.519 42.510 0.015 0.000 2.134 12 c HN 0.000 8.225 8.230 -0.009 0.000 0.568