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 3oll_1_D DATA FIRST_RESID 1 DATA SEQUENCE RHKILHRLLQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.054 176.300 -0.409 0.000 0.893 1 R CA 0.000 55.939 56.100 -0.268 0.000 0.921 1 R CB 0.000 30.084 30.300 -0.360 0.000 0.687 2 H N 1.257 120.341 119.070 0.024 0.000 2.475 2 H HA 0.356 4.912 4.556 -0.000 0.000 0.276 2 H C 0.829 176.158 175.328 0.002 0.000 1.126 2 H CA -0.104 55.917 56.048 -0.045 0.000 1.023 2 H CB 0.866 30.538 29.762 -0.150 0.000 1.669 2 H HN 0.107 nan 8.280 nan 0.000 0.573 3 K N 0.535 120.992 120.400 0.095 0.000 2.117 3 K HA -0.234 4.086 4.320 -0.000 0.000 0.215 3 K C 1.189 177.854 176.600 0.108 0.000 1.053 3 K CA 2.001 58.359 56.287 0.119 0.000 0.935 3 K CB -0.028 32.507 32.500 0.058 0.000 0.719 3 K HN 0.394 nan 8.250 nan 0.000 0.460 4 I N 0.282 120.887 120.570 0.058 0.000 2.731 4 I HA -0.116 4.054 4.170 -0.000 0.000 0.260 4 I C 2.214 178.350 176.117 0.032 0.000 1.138 4 I CA 0.163 61.490 61.300 0.044 0.000 1.461 4 I CB 0.013 38.027 38.000 0.024 0.000 1.128 4 I HN 0.150 nan 8.210 nan 0.000 0.438 5 L N 0.603 121.826 121.223 -0.001 0.000 2.129 5 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 5 L C 2.414 179.249 176.870 -0.058 0.000 1.087 5 L CA 1.967 56.778 54.840 -0.049 0.000 0.757 5 L CB -0.411 41.593 42.059 -0.092 0.000 0.896 5 L HN 0.371 nan 8.230 nan 0.000 0.434 6 H N -1.002 118.091 119.070 0.039 0.000 2.357 6 H HA -0.184 4.372 4.556 -0.000 0.000 0.301 6 H C 2.408 177.746 175.328 0.017 0.000 1.082 6 H CA 1.657 57.720 56.048 0.025 0.000 1.342 6 H CB 0.098 29.880 29.762 0.034 0.000 1.389 6 H HN 0.243 nan 8.280 nan 0.000 0.511 7 R N 0.777 121.374 120.500 0.161 0.000 2.096 7 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 7 R C 1.944 178.279 176.300 0.059 0.000 1.139 7 R CA 1.557 57.711 56.100 0.090 0.000 0.952 7 R CB -0.298 30.041 30.300 0.066 0.000 0.854 7 R HN 0.304 nan 8.270 nan 0.000 0.436 8 L N 0.417 121.666 121.223 0.043 0.000 2.201 8 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 8 L C 2.281 179.167 176.870 0.026 0.000 1.105 8 L CA 0.753 55.609 54.840 0.026 0.000 0.775 8 L CB -0.203 41.864 42.059 0.013 0.000 0.913 8 L HN 0.295 nan 8.230 nan 0.000 0.440 9 L N -1.253 119.992 121.223 0.035 0.000 2.179 9 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 9 L C 1.329 178.225 176.870 0.044 0.000 1.096 9 L CA 0.752 55.613 54.840 0.035 0.000 0.779 9 L CB -0.080 42.005 42.059 0.043 0.000 0.922 9 L HN 0.341 nan 8.230 nan 0.000 0.443 10 Q N 0.000 119.835 119.800 0.058 0.000 2.315 10 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 10 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 10 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 10 Q HN 0.000 nan 8.270 nan 0.000 0.481