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 2gmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE FQWQRNIRKV R 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 F HA 0.000 4.460 4.527 -0.111 0.000 0.279 1 F C 0.000 175.689 175.800 -0.184 0.000 0.967 1 F CA 0.000 57.899 58.000 -0.169 0.000 1.383 1 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 2 Q N 1.498 120.895 119.800 -0.672 0.000 2.226 2 Q HA -0.113 4.123 4.340 -0.173 0.000 0.204 2 Q C 0.223 176.107 176.000 -0.194 0.000 0.975 2 Q CA 1.497 57.022 55.803 -0.463 0.000 0.866 2 Q CB 0.052 28.372 28.738 -0.698 0.000 0.915 2 Q HN 0.154 7.758 8.270 -1.109 0.000 0.440 3 W N -4.518 116.736 121.300 -0.078 0.000 1.093 3 W HA 0.347 4.996 4.660 -0.018 0.000 0.215 3 W C -0.390 176.116 176.519 -0.021 0.000 0.789 3 W CA -1.166 56.156 57.345 -0.039 0.000 1.438 3 W CB 0.041 29.473 29.460 -0.046 0.000 0.864 3 W HN -0.582 7.210 8.180 -0.597 0.030 0.402 4 Q N 2.450 122.374 119.800 0.207 0.000 2.297 4 Q HA -0.248 4.249 4.340 0.261 0.000 0.208 4 Q C -0.289 175.805 176.000 0.157 0.000 0.981 4 Q CA 2.142 58.055 55.803 0.184 0.000 0.876 4 Q CB -0.747 28.046 28.738 0.090 0.000 0.921 4 Q HN 0.105 8.405 8.270 0.050 0.000 0.446 5 R N -3.565 117.017 120.500 0.137 0.000 2.659 5 R HA 0.239 4.632 4.340 0.087 0.000 0.418 5 R C -1.169 175.185 176.300 0.090 0.000 1.076 5 R CA -0.581 55.577 56.100 0.097 0.000 1.093 5 R CB 0.179 30.521 30.300 0.069 0.000 1.400 5 R HN -0.144 8.151 8.270 0.159 0.070 0.583 6 N N -0.349 118.426 118.700 0.125 0.000 2.711 6 N HA 0.240 5.005 4.740 0.042 0.000 0.263 6 N C -1.165 174.355 175.510 0.016 0.000 1.667 6 N CA 0.647 53.747 53.050 0.082 0.000 0.785 6 N CB 2.220 40.773 38.487 0.109 0.000 1.231 6 N HN -0.076 8.308 8.380 0.198 0.115 0.503 7 I N -2.780 117.748 120.570 -0.070 0.000 4.139 7 I HA 0.329 4.326 4.170 -0.288 0.000 0.320 7 I C 0.667 176.697 176.117 -0.146 0.000 1.290 7 I CA 0.180 61.353 61.300 -0.211 0.000 1.253 7 I CB 0.658 38.454 38.000 -0.340 0.000 1.122 7 I HN -0.072 8.121 8.210 -0.028 0.000 0.421 8 R N 0.832 121.282 120.500 -0.083 0.000 2.093 8 R HA -0.186 4.108 4.340 -0.076 0.000 0.224 8 R C 1.493 177.762 176.300 -0.050 0.000 1.101 8 R CA 2.177 58.239 56.100 -0.063 0.000 0.979 8 R CB -0.458 29.817 30.300 -0.042 0.000 0.877 8 R HN 0.030 8.265 8.270 -0.059 0.000 0.441 9 K N -0.432 119.946 120.400 -0.037 0.000 2.057 9 K HA -0.123 4.182 4.320 -0.025 0.000 0.207 9 K C 0.643 177.219 176.600 -0.040 0.000 1.049 9 K CA 2.020 58.290 56.287 -0.028 0.000 0.931 9 K CB -0.597 31.898 32.500 -0.008 0.000 0.714 9 K HN -0.114 8.117 8.250 -0.032 0.000 0.440 10 V N 1.131 121.007 119.914 -0.062 0.000 2.071 10 V HA 0.024 4.112 4.120 -0.055 0.000 0.254 10 V C -0.642 175.373 176.094 -0.131 0.000 1.456 10 V CA -0.578 61.670 62.300 -0.086 0.000 1.383 10 V CB -2.414 29.356 31.823 -0.089 0.000 1.433 10 V HN -0.206 7.943 8.190 -0.069 0.000 0.499 11 R N 0.000 120.443 120.500 -0.094 0.000 0.000 11 R HA 0.000 4.413 4.340 -0.122 -0.146 0.000 11 R CA 0.000 56.041 56.100 -0.098 0.000 0.000 11 R CB 0.000 30.260 30.300 -0.067 0.000 0.000 11 R HN 0.000 8.155 8.270 -0.069 0.074 0.000