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_R 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 0.000 176.361 176.300 0.102 0.000 0.893 205 R CA 0.000 56.176 56.100 0.127 0.000 0.921 205 R CB 0.000 30.408 30.300 0.180 0.000 0.687 206 R N 0.739 121.294 120.500 0.090 0.000 2.678 206 R HA 0.013 4.353 4.340 -0.000 0.000 0.264 206 R C 1.032 177.387 176.300 0.092 0.000 0.995 206 R CA 1.177 57.318 56.100 0.069 0.000 1.098 206 R CB 0.563 30.899 30.300 0.059 0.000 0.949 206 R HN 0.653 nan 8.270 nan 0.000 0.422 207 A N 2.279 125.132 122.820 0.055 0.000 2.123 207 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 207 A C 1.828 179.465 177.584 0.087 0.000 1.152 207 A CA 1.062 53.132 52.037 0.056 0.000 0.728 207 A CB -0.421 18.587 19.000 0.013 0.000 0.814 207 A HN 0.866 nan 8.150 nan 0.000 0.464 208 S N -0.579 115.167 115.700 0.078 0.000 2.406 208 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 208 S C 1.561 176.231 174.600 0.117 0.000 1.030 208 S CA 0.992 59.238 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 0.257 nan 8.310 nan 0.000 0.489 209 L N 0.899 122.200 121.223 0.130 0.000 2.341 209 L HA 0.199 4.539 4.340 -0.000 0.000 0.214 209 L C 2.622 179.607 176.870 0.191 0.000 1.115 209 L CA 0.913 55.862 54.840 0.181 0.000 0.820 209 L CB -0.568 41.574 42.059 0.137 0.000 0.944 209 L HN 0.423 nan 8.230 nan 0.000 0.452 210 H N -0.289 118.832 119.070 0.085 0.000 2.462 210 H HA -0.060 4.496 4.556 0.000 0.000 0.292 210 H C 2.269 177.628 175.328 0.050 0.000 1.049 210 H CA 1.178 57.259 56.048 0.055 0.000 1.334 210 H CB 0.490 30.272 29.762 0.034 0.000 1.404 210 H HN 0.232 nan 8.280 nan 0.000 0.544 211 R N -0.571 120.043 120.500 0.189 0.000 2.093 211 R HA -0.107 4.232 4.340 -0.000 0.000 0.224 211 R C 2.130 178.503 176.300 0.122 0.000 1.101 211 R CA 1.021 57.202 56.100 0.135 0.000 0.979 211 R CB -0.194 30.180 30.300 0.124 0.000 0.877 211 R HN 0.194 nan 8.270 nan 0.000 0.441 212 F N 0.776 120.732 119.950 0.011 0.000 2.149 212 F HA 0.026 4.553 4.527 -0.001 0.000 0.294 212 F C 1.550 177.334 175.800 -0.026 0.000 1.095 212 F CA 1.001 58.998 58.000 -0.005 0.000 1.276 212 F CB -0.181 38.818 39.000 -0.002 0.000 1.023 212 F HN -0.081 nan 8.300 nan 0.000 0.480 213 L N 0.218 121.328 121.223 -0.189 0.000 2.349 213 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 213 L C 1.825 178.497 176.870 -0.330 0.000 1.130 213 L CA 1.434 56.078 54.840 -0.327 0.000 0.791 213 L CB -0.591 41.366 42.059 -0.170 0.000 0.918 213 L HN 0.346 nan 8.230 nan 0.000 0.444 214 E N -0.574 119.477 120.200 -0.250 0.000 2.290 214 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 214 E C 1.799 178.298 176.600 -0.169 0.000 0.948 214 E CA 0.028 56.322 56.400 -0.177 0.000 0.895 214 E CB 0.267 29.909 29.700 -0.097 0.000 0.865 214 E HN 0.363 nan 8.360 nan 0.000 0.486 215 K N 1.021 121.316 120.400 -0.175 0.000 2.362 215 K HA -0.045 4.275 4.320 -0.000 0.000 0.200 215 K C 2.084 178.552 176.600 -0.221 0.000 1.046 215 K CA 0.399 56.607 56.287 -0.133 0.000 0.952 215 K CB 0.135 32.616 32.500 -0.031 0.000 0.753 215 K HN -0.029 nan 8.250 nan 0.000 0.466 216 R N 1.807 122.043 120.500 -0.440 0.000 2.051 216 R HA -0.029 4.311 4.340 -0.000 0.000 0.225 216 R C 0.470 176.627 176.300 -0.238 0.000 1.155 216 R CA 1.044 56.867 56.100 -0.461 0.000 0.945 216 R CB 0.177 30.004 30.300 -0.787 0.000 0.840 216 R HN 0.011 nan 8.270 nan 0.000 0.432 217 K N 0.000 120.269 120.400 -0.218 0.000 0.000 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 217 K CA 0.000 56.207 56.287 -0.133 0.000 0.000 217 K CB 0.000 32.428 32.500 -0.121 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000