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 3ogk_1_Q DATA FIRST_RESID 205 DATA SEQUENCE RRASLHRFLE KRK 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 205 R HA 0.000 nan 4.340 nan 0.000 0.208 205 R C 0.000 176.362 176.300 0.103 0.000 0.893 205 R CA 0.000 56.177 56.100 0.128 0.000 0.921 205 R CB 0.000 30.409 30.300 0.182 0.000 0.687 206 R N 0.772 121.326 120.500 0.090 0.000 2.678 206 R HA 0.013 4.353 4.340 -0.000 0.000 0.264 206 R C 1.040 177.395 176.300 0.092 0.000 0.995 206 R CA 1.154 57.295 56.100 0.069 0.000 1.098 206 R CB 0.566 30.901 30.300 0.058 0.000 0.949 206 R HN 0.655 nan 8.270 nan 0.000 0.422 207 A N 2.363 125.216 122.820 0.055 0.000 2.123 207 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 207 A C 1.826 179.463 177.584 0.087 0.000 1.152 207 A CA 1.090 53.160 52.037 0.056 0.000 0.728 207 A CB -0.434 18.573 19.000 0.013 0.000 0.814 207 A HN 0.868 nan 8.150 nan 0.000 0.464 208 S N -0.619 115.128 115.700 0.078 0.000 2.406 208 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 208 S C 1.559 176.229 174.600 0.117 0.000 1.030 208 S CA 0.983 59.229 58.200 0.076 0.000 0.958 208 S CB -0.415 62.809 63.200 0.039 0.000 0.811 208 S HN 0.258 nan 8.310 nan 0.000 0.489 209 L N 0.888 122.189 121.223 0.129 0.000 2.341 209 L HA 0.204 4.544 4.340 -0.000 0.000 0.214 209 L C 2.621 179.606 176.870 0.191 0.000 1.115 209 L CA 0.904 55.850 54.840 0.178 0.000 0.820 209 L CB -0.559 41.579 42.059 0.132 0.000 0.944 209 L HN 0.424 nan 8.230 nan 0.000 0.452 210 H N -0.288 118.834 119.070 0.086 0.000 2.462 210 H HA -0.059 4.497 4.556 0.000 0.000 0.292 210 H C 2.270 177.629 175.328 0.052 0.000 1.049 210 H CA 1.178 57.259 56.048 0.056 0.000 1.334 210 H CB 0.491 30.274 29.762 0.035 0.000 1.404 210 H HN 0.231 nan 8.280 nan 0.000 0.544 211 R N -0.577 120.038 120.500 0.192 0.000 2.090 211 R HA -0.109 4.231 4.340 -0.000 0.000 0.228 211 R C 2.133 178.506 176.300 0.122 0.000 1.110 211 R CA 1.052 57.234 56.100 0.136 0.000 0.973 211 R CB -0.193 30.181 30.300 0.124 0.000 0.869 211 R HN 0.196 nan 8.270 nan 0.000 0.440 212 F N 0.784 120.741 119.950 0.012 0.000 2.149 212 F HA 0.028 4.555 4.527 -0.000 0.000 0.294 212 F C 1.552 177.337 175.800 -0.026 0.000 1.095 212 F CA 0.994 58.991 58.000 -0.005 0.000 1.276 212 F CB -0.185 38.814 39.000 -0.002 0.000 1.023 212 F HN -0.084 nan 8.300 nan 0.000 0.480 213 L N 0.249 121.372 121.223 -0.168 0.000 2.349 213 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 213 L C 1.818 178.496 176.870 -0.320 0.000 1.130 213 L CA 1.413 56.066 54.840 -0.312 0.000 0.791 213 L CB -0.617 41.349 42.059 -0.155 0.000 0.918 213 L HN 0.350 nan 8.230 nan 0.000 0.444 214 E N -0.525 119.529 120.200 -0.244 0.000 2.290 214 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 214 E C 1.803 178.303 176.600 -0.167 0.000 0.948 214 E CA 0.042 56.339 56.400 -0.172 0.000 0.895 214 E CB 0.260 29.905 29.700 -0.092 0.000 0.865 214 E HN 0.369 nan 8.360 nan 0.000 0.486 215 K N 0.999 121.292 120.400 -0.178 0.000 2.365 215 K HA -0.038 4.282 4.320 -0.000 0.000 0.199 215 K C 2.089 178.552 176.600 -0.227 0.000 1.045 215 K CA 0.377 56.582 56.287 -0.138 0.000 0.962 215 K CB 0.144 32.620 32.500 -0.039 0.000 0.759 215 K HN -0.032 nan 8.250 nan 0.000 0.469 216 R N 1.784 122.019 120.500 -0.442 0.000 2.051 216 R HA -0.026 4.314 4.340 -0.000 0.000 0.225 216 R C 0.478 176.637 176.300 -0.236 0.000 1.155 216 R CA 1.033 56.859 56.100 -0.457 0.000 0.945 216 R CB 0.185 30.021 30.300 -0.774 0.000 0.840 216 R HN 0.011 nan 8.270 nan 0.000 0.432 217 K N 0.000 120.272 120.400 -0.214 0.000 0.000 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 217 K CA 0.000 56.209 56.287 -0.131 0.000 0.000 217 K CB 0.000 32.429 32.500 -0.118 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000