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_S 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 4.340 4.340 -0.000 0.000 0.208 205 R C 0.000 176.364 176.300 0.106 0.000 0.893 205 R CA 0.000 56.178 56.100 0.131 0.000 0.921 205 R CB 0.000 30.410 30.300 0.184 0.000 0.687 206 R N 0.703 121.257 120.500 0.091 0.000 2.678 206 R HA -0.009 4.331 4.340 0.000 0.000 0.264 206 R C 1.047 177.403 176.300 0.093 0.000 0.995 206 R CA 1.194 57.336 56.100 0.070 0.000 1.098 206 R CB 0.543 30.879 30.300 0.059 0.000 0.949 206 R HN 0.639 8.909 8.270 -0.000 0.000 0.422 207 A N 2.303 125.156 122.820 0.055 0.000 2.123 207 A HA -0.037 4.283 4.320 0.000 0.000 0.214 207 A C 1.842 179.477 177.584 0.086 0.000 1.152 207 A CA 1.065 53.135 52.037 0.055 0.000 0.728 207 A CB -0.430 18.577 19.000 0.012 0.000 0.814 207 A HN 0.868 9.018 8.150 -0.000 0.000 0.464 208 S N -0.573 115.173 115.700 0.078 0.000 2.406 208 S HA 0.040 4.510 4.470 0.000 0.000 0.224 208 S C 1.557 176.228 174.600 0.118 0.000 1.030 208 S CA 1.007 59.254 58.200 0.077 0.000 0.958 208 S CB -0.420 62.804 63.200 0.040 0.000 0.811 208 S HN 0.262 8.572 8.310 -0.000 0.000 0.489 209 L N 0.831 122.132 121.223 0.130 0.000 2.418 209 L HA 0.213 4.553 4.340 0.000 0.000 0.218 209 L C 2.610 179.594 176.870 0.190 0.000 1.125 209 L CA 0.859 55.806 54.840 0.180 0.000 0.835 209 L CB -0.531 41.609 42.059 0.134 0.000 0.953 209 L HN 0.422 8.652 8.230 -0.000 0.000 0.454 210 H N -0.308 118.813 119.070 0.086 0.000 2.462 210 H HA -0.039 4.517 4.556 0.000 0.000 0.292 210 H C 2.250 177.608 175.328 0.050 0.000 1.049 210 H CA 1.087 57.168 56.048 0.055 0.000 1.334 210 H CB 0.507 30.290 29.762 0.034 0.000 1.404 210 H HN 0.233 8.513 8.280 -0.000 0.000 0.544 211 R N -0.581 120.034 120.500 0.191 0.000 2.093 211 R HA -0.105 4.235 4.340 0.000 0.000 0.224 211 R C 2.114 178.485 176.300 0.119 0.000 1.101 211 R CA 0.993 57.174 56.100 0.135 0.000 0.979 211 R CB -0.193 30.182 30.300 0.124 0.000 0.877 211 R HN 0.190 8.460 8.270 -0.000 0.000 0.441 212 F N 0.812 120.769 119.950 0.012 0.000 2.149 212 F HA 0.022 4.549 4.527 0.000 0.000 0.294 212 F C 1.551 177.335 175.800 -0.025 0.000 1.095 212 F CA 1.017 59.015 58.000 -0.004 0.000 1.276 212 F CB -0.180 38.819 39.000 -0.002 0.000 1.023 212 F HN -0.080 8.220 8.300 -0.000 0.000 0.480 213 L N 0.208 121.315 121.223 -0.193 0.000 2.349 213 L HA -0.189 4.151 4.340 0.000 0.000 0.220 213 L C 1.840 178.515 176.870 -0.325 0.000 1.130 213 L CA 1.446 56.093 54.840 -0.322 0.000 0.791 213 L CB -0.600 41.361 42.059 -0.163 0.000 0.918 213 L HN 0.343 8.573 8.230 -0.000 0.000 0.444 214 E N -0.557 119.494 120.200 -0.248 0.000 2.290 214 E HA -0.049 4.301 4.350 0.000 0.000 0.197 214 E C 1.822 178.322 176.600 -0.168 0.000 0.948 214 E CA 0.032 56.327 56.400 -0.174 0.000 0.895 214 E CB 0.262 29.905 29.700 -0.093 0.000 0.865 214 E HN 0.366 8.726 8.360 -0.000 0.000 0.486 215 K N 1.024 121.318 120.400 -0.177 0.000 2.362 215 K HA -0.050 4.270 4.320 0.000 0.000 0.200 215 K C 2.093 178.557 176.600 -0.226 0.000 1.046 215 K CA 0.418 56.623 56.287 -0.136 0.000 0.952 215 K CB 0.126 32.603 32.500 -0.037 0.000 0.753 215 K HN -0.028 8.222 8.250 -0.000 0.000 0.466 216 R N 1.837 122.070 120.500 -0.444 0.000 2.056 216 R HA -0.034 4.307 4.340 0.000 0.000 0.227 216 R C 0.486 176.644 176.300 -0.237 0.000 1.149 216 R CA 1.079 56.902 56.100 -0.461 0.000 0.937 216 R CB 0.159 29.993 30.300 -0.777 0.000 0.835 216 R HN 0.015 8.285 8.270 -0.000 0.000 0.430 217 K N 0.000 120.271 120.400 -0.215 0.000 0.000 217 K HA 0.000 4.320 4.320 0.000 0.000 0.000 217 K CA 0.000 56.208 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 8.250 8.250 -0.000 0.000 0.000