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 1m02_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPLKQYWWRP SI 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 H HA 0.000 4.636 4.556 0.133 0.000 0.296 1 H C 0.000 175.441 175.328 0.188 0.000 0.993 1 H CA 0.000 56.145 56.048 0.162 0.000 1.023 1 H CB 0.000 29.895 29.762 0.221 0.000 1.292 2 P HA 0.063 4.578 4.420 0.158 0.000 0.262 2 P C -0.674 176.746 177.300 0.200 0.000 1.182 2 P CA -0.311 62.935 63.100 0.242 0.000 0.761 2 P CB 0.722 32.575 31.700 0.255 0.000 0.795 3 L N -1.123 120.153 121.223 0.089 0.000 3.298 3 L HA 0.318 4.576 4.340 -0.137 0.000 0.296 3 L C -0.201 176.734 176.870 0.107 0.000 1.237 3 L CA 0.359 55.206 54.840 0.011 0.000 1.038 3 L CB 0.067 42.136 42.059 0.017 0.000 1.423 3 L HN -0.225 8.057 8.230 0.086 0.000 0.605 4 K N -1.282 119.144 120.400 0.043 0.000 2.391 4 K HA 0.139 4.426 4.320 -0.054 0.000 0.197 4 K C 1.175 177.553 176.600 -0.370 0.000 1.087 4 K CA 0.312 56.530 56.287 -0.115 0.000 1.012 4 K CB 0.611 33.053 32.500 -0.097 0.000 0.925 4 K HN -0.374 7.897 8.250 0.037 0.000 0.547 5 Q N -0.855 118.873 119.800 -0.121 0.000 2.331 5 Q HA -0.122 4.111 4.340 -0.179 0.000 0.203 5 Q C -1.162 174.832 176.000 -0.010 0.000 0.944 5 Q CA 1.305 57.054 55.803 -0.090 0.000 0.892 5 Q CB 0.363 29.138 28.738 0.062 0.000 0.983 5 Q HN -0.248 8.021 8.270 -0.003 0.000 0.482 6 Y N -1.922 118.293 120.300 -0.142 0.000 2.852 6 Y HA -0.227 4.048 4.550 -0.459 0.000 0.103 6 Y C -0.288 175.570 175.900 -0.069 0.000 1.903 6 Y CA -1.017 56.944 58.100 -0.233 0.000 1.090 6 Y CB -3.128 35.238 38.460 -0.157 0.000 1.730 6 Y HN -0.240 8.138 8.280 0.211 0.029 0.315 7 W N 0.998 122.429 121.300 0.218 0.000 2.089 7 W HA 0.206 4.984 4.660 0.196 0.000 0.362 7 W C -1.225 175.466 176.519 0.287 0.000 1.362 7 W CA -1.687 55.780 57.345 0.204 0.000 1.460 7 W CB 0.552 30.102 29.460 0.150 0.000 1.204 7 W HN -0.384 7.478 8.180 -0.529 0.000 0.657 8 W N -0.604 120.952 121.300 0.428 0.000 4.482 8 W HA -0.010 4.816 4.660 0.277 0.000 0.251 8 W C 1.199 177.838 176.519 0.200 0.000 3.462 8 W CA -0.397 57.109 57.345 0.269 0.000 1.160 8 W CB 0.744 30.294 29.460 0.149 0.000 2.112 8 W HN -0.361 8.219 8.180 0.667 0.000 0.353 9 R N -1.509 118.906 120.500 -0.143 0.000 2.070 9 R HA -0.039 3.895 4.340 -0.676 0.000 0.233 9 R C -1.118 175.077 176.300 -0.176 0.000 1.137 9 R CA 1.934 57.754 56.100 -0.467 0.000 0.945 9 R CB -2.602 27.352 30.300 -0.578 0.000 0.845 9 R HN 0.042 8.223 8.270 -0.149 0.000 0.430 10 P HA 0.098 4.429 4.420 -0.148 0.000 0.256 10 P C -1.401 175.749 177.300 -0.251 0.000 1.688 10 P CA -0.093 62.935 63.100 -0.120 0.000 1.162 10 P CB -1.689 29.983 31.700 -0.048 0.000 1.870 11 S N 3.483 118.966 115.700 -0.360 0.000 2.552 11 S HA 0.169 3.916 4.470 -1.204 0.000 0.314 11 S C -1.381 172.905 174.600 -0.522 0.000 1.099 11 S CA -0.769 57.001 58.200 -0.716 0.000 1.070 11 S CB 1.758 64.621 63.200 -0.561 0.000 0.998 11 S HN -0.209 7.929 8.310 -0.253 0.021 0.474 12 I N 0.000 120.197 120.570 -0.622 0.000 2.984 12 I HA 0.000 3.992 4.170 -0.296 0.000 0.288 12 I CA 0.000 61.055 61.300 -0.408 0.000 1.566 12 I CB 0.000 37.797 38.000 -0.338 0.000 1.214 12 I HN 0.000 7.681 8.210 -0.881 0.000 0.494