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 3ogl_1_Q DATA FIRST_RESID 200 DATA SEQUENCE ELPIARRASL HRFLEKRK 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 200 E HA 0.000 nan 4.350 nan 0.000 0.291 200 E C 0.000 176.601 176.600 0.002 0.000 1.382 200 E CA 0.000 56.401 56.400 0.002 0.000 0.976 200 E CB 0.000 29.702 29.700 0.003 0.000 0.812 201 L N 3.480 124.705 121.223 0.002 0.000 2.283 201 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 201 L C -1.885 174.987 176.870 0.003 0.000 1.073 201 L CA -1.440 53.401 54.840 0.002 0.000 0.822 201 L CB 0.054 42.113 42.059 0.001 0.000 1.186 201 L HN 0.150 nan 8.230 nan 0.000 0.436 202 P HA 0.320 nan 4.420 nan 0.000 0.282 202 P C -0.567 176.737 177.300 0.008 0.000 1.249 202 P CA -0.641 62.464 63.100 0.007 0.000 0.806 202 P CB 0.779 32.483 31.700 0.008 0.000 0.984 203 I N 1.192 121.769 120.570 0.012 0.000 2.578 203 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 203 I C 0.970 177.097 176.117 0.015 0.000 1.126 203 I CA 0.174 61.482 61.300 0.013 0.000 1.380 203 I CB -0.702 37.308 38.000 0.017 0.000 1.408 203 I HN 0.332 nan 8.210 nan 0.000 0.532 204 A N 6.396 129.220 122.820 0.007 0.000 2.440 204 A HA 0.489 4.809 4.320 -0.000 0.000 0.251 204 A C 0.421 178.012 177.584 0.012 0.000 1.089 204 A CA -0.457 51.580 52.037 -0.000 0.000 0.779 204 A CB 0.160 19.152 19.000 -0.013 0.000 1.022 204 A HN 0.682 nan 8.150 nan 0.000 0.492 205 R N 0.978 121.490 120.500 0.019 0.000 2.308 205 R HA 0.333 4.672 4.340 -0.000 0.000 0.305 205 R C 0.336 176.661 176.300 0.041 0.000 1.053 205 R CA -0.459 55.677 56.100 0.060 0.000 0.957 205 R CB 0.393 30.785 30.300 0.153 0.000 1.022 205 R HN 0.748 nan 8.270 nan 0.000 0.461 206 R N 3.667 124.194 120.500 0.046 0.000 2.486 206 R HA -0.031 4.309 4.340 -0.000 0.000 0.303 206 R C 0.604 176.944 176.300 0.066 0.000 0.958 206 R CA 1.038 57.161 56.100 0.038 0.000 1.077 206 R CB 0.375 30.693 30.300 0.030 0.000 0.921 206 R HN 0.861 nan 8.270 nan 0.000 0.406 207 A N 3.313 126.160 122.820 0.046 0.000 1.940 207 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 207 A C 2.079 179.729 177.584 0.109 0.000 1.176 207 A CA 1.996 54.074 52.037 0.068 0.000 0.631 207 A CB -0.829 18.188 19.000 0.028 0.000 0.814 207 A HN 0.942 nan 8.150 nan 0.000 0.446 208 S N -0.723 115.022 115.700 0.076 0.000 2.399 208 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 208 S C 1.699 176.363 174.600 0.107 0.000 1.022 208 S CA 1.527 59.771 58.200 0.074 0.000 0.983 208 S CB -0.431 62.788 63.200 0.032 0.000 0.803 208 S HN 0.305 nan 8.310 nan 0.000 0.480 209 L N 0.860 122.149 121.223 0.111 0.000 2.162 209 L HA 0.117 4.457 4.340 -0.000 0.000 0.205 209 L C 2.750 179.747 176.870 0.211 0.000 1.086 209 L CA 1.304 56.233 54.840 0.149 0.000 0.778 209 L CB -0.729 41.388 42.059 0.096 0.000 0.928 209 L HN 0.434 nan 8.230 nan 0.000 0.446 210 H N 0.239 119.365 119.070 0.092 0.000 2.319 210 H HA -0.229 4.327 4.556 -0.000 0.000 0.297 210 H C 2.436 177.810 175.328 0.077 0.000 1.097 210 H CA 2.135 58.227 56.048 0.073 0.000 1.285 210 H CB 0.285 30.073 29.762 0.044 0.000 1.368 210 H HN 0.174 nan 8.280 nan 0.000 0.495 211 R N -0.658 119.943 120.500 0.169 0.000 2.083 211 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 211 R C 2.511 178.855 176.300 0.073 0.000 1.137 211 R CA 1.861 58.024 56.100 0.105 0.000 0.951 211 R CB -0.422 29.953 30.300 0.125 0.000 0.851 211 R HN 0.299 nan 8.270 nan 0.000 0.434 212 F N 0.903 120.842 119.950 -0.019 0.000 2.113 212 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 212 F C 1.705 177.475 175.800 -0.049 0.000 1.103 212 F CA 1.288 59.273 58.000 -0.025 0.000 1.248 212 F CB -0.209 38.785 39.000 -0.011 0.000 0.999 212 F HN -0.050 nan 8.300 nan 0.000 0.475 213 L N 0.237 121.427 121.223 -0.055 0.000 2.261 213 L HA -0.183 4.157 4.340 -0.000 0.000 0.216 213 L C 2.281 178.980 176.870 -0.286 0.000 1.114 213 L CA 1.357 56.072 54.840 -0.209 0.000 0.777 213 L CB -0.738 41.296 42.059 -0.042 0.000 0.910 213 L HN 0.318 nan 8.230 nan 0.000 0.440 214 E N 0.262 120.307 120.200 -0.258 0.000 2.051 214 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 214 E C 2.093 178.571 176.600 -0.204 0.000 0.979 214 E CA 0.656 56.928 56.400 -0.213 0.000 0.803 214 E CB 0.033 29.625 29.700 -0.180 0.000 0.761 214 E HN 0.451 nan 8.360 nan 0.000 0.451 215 K N 0.984 121.256 120.400 -0.213 0.000 2.113 215 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 215 K C 2.266 178.698 176.600 -0.281 0.000 1.047 215 K CA 0.954 57.121 56.287 -0.200 0.000 0.928 215 K CB -0.167 32.242 32.500 -0.151 0.000 0.716 215 K HN -0.002 nan 8.250 nan 0.000 0.446 216 R N 1.739 121.955 120.500 -0.474 0.000 2.080 216 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 216 R C 0.588 176.745 176.300 -0.239 0.000 1.137 216 R CA 1.428 57.255 56.100 -0.455 0.000 0.943 216 R CB 0.106 30.043 30.300 -0.605 0.000 0.846 216 R HN 0.087 nan 8.270 nan 0.000 0.431 217 K N 0.000 120.281 120.400 -0.199 0.000 0.000 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 217 K CA 0.000 56.212 56.287 -0.125 0.000 0.000 217 K CB 0.000 32.436 32.500 -0.106 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000