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_U 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 56.175 56.100 0.124 0.000 0.921 205 R CB 0.000 30.404 30.300 0.174 0.000 0.687 206 R N 0.757 121.312 120.500 0.091 0.000 2.678 206 R HA 0.023 4.363 4.340 0.000 0.000 0.264 206 R C 1.046 177.402 176.300 0.093 0.000 0.995 206 R CA 1.142 57.284 56.100 0.070 0.000 1.098 206 R CB 0.578 30.914 30.300 0.060 0.000 0.949 206 R HN 0.657 nan 8.270 nan 0.000 0.422 207 A N 2.322 125.175 122.820 0.055 0.000 2.123 207 A HA -0.041 4.279 4.320 0.000 0.000 0.214 207 A C 1.815 179.451 177.584 0.086 0.000 1.152 207 A CA 1.099 53.168 52.037 0.055 0.000 0.728 207 A CB -0.418 18.590 19.000 0.013 0.000 0.814 207 A HN 0.864 nan 8.150 nan 0.000 0.464 208 S N -0.657 115.091 115.700 0.079 0.000 2.406 208 S HA 0.053 4.523 4.470 0.000 0.000 0.224 208 S C 1.555 176.228 174.600 0.120 0.000 1.030 208 S CA 0.954 59.201 58.200 0.078 0.000 0.958 208 S CB -0.402 62.823 63.200 0.041 0.000 0.811 208 S HN 0.259 nan 8.310 nan 0.000 0.489 209 L N 0.870 122.173 121.223 0.134 0.000 2.341 209 L HA 0.208 4.548 4.340 0.000 0.000 0.214 209 L C 2.617 179.602 176.870 0.192 0.000 1.115 209 L CA 0.894 55.845 54.840 0.185 0.000 0.820 209 L CB -0.548 41.595 42.059 0.140 0.000 0.944 209 L HN 0.419 nan 8.230 nan 0.000 0.452 210 H N -0.285 118.836 119.070 0.085 0.000 2.462 210 H HA -0.061 4.495 4.556 0.000 0.000 0.292 210 H C 2.264 177.621 175.328 0.048 0.000 1.049 210 H CA 1.175 57.255 56.048 0.053 0.000 1.334 210 H CB 0.493 30.275 29.762 0.034 0.000 1.404 210 H HN 0.232 nan 8.280 nan 0.000 0.544 211 R N -0.572 120.041 120.500 0.189 0.000 2.093 211 R HA -0.107 4.233 4.340 0.000 0.000 0.224 211 R C 2.132 178.503 176.300 0.119 0.000 1.101 211 R CA 1.014 57.194 56.100 0.134 0.000 0.979 211 R CB -0.196 30.178 30.300 0.124 0.000 0.877 211 R HN 0.193 nan 8.270 nan 0.000 0.441 212 F N 0.814 120.771 119.950 0.012 0.000 2.149 212 F HA 0.025 4.552 4.527 -0.000 0.000 0.294 212 F C 1.541 177.326 175.800 -0.025 0.000 1.095 212 F CA 1.016 59.014 58.000 -0.004 0.000 1.276 212 F CB -0.184 38.815 39.000 -0.001 0.000 1.023 212 F HN -0.080 nan 8.300 nan 0.000 0.480 213 L N 0.227 121.316 121.223 -0.223 0.000 2.349 213 L HA -0.181 4.159 4.340 0.000 0.000 0.220 213 L C 1.834 178.505 176.870 -0.332 0.000 1.130 213 L CA 1.401 56.034 54.840 -0.345 0.000 0.791 213 L CB -0.606 41.348 42.059 -0.174 0.000 0.918 213 L HN 0.341 nan 8.230 nan 0.000 0.444 214 E N -0.513 119.535 120.200 -0.254 0.000 2.290 214 E HA -0.050 4.300 4.350 0.000 0.000 0.197 214 E C 1.807 178.305 176.600 -0.170 0.000 0.948 214 E CA 0.049 56.342 56.400 -0.178 0.000 0.895 214 E CB 0.254 29.895 29.700 -0.098 0.000 0.865 214 E HN 0.365 nan 8.360 nan 0.000 0.486 215 K N 1.015 121.309 120.400 -0.178 0.000 2.362 215 K HA -0.041 4.279 4.320 0.000 0.000 0.200 215 K C 2.094 178.564 176.600 -0.216 0.000 1.046 215 K CA 0.387 56.595 56.287 -0.132 0.000 0.952 215 K CB 0.137 32.618 32.500 -0.032 0.000 0.753 215 K HN -0.030 nan 8.250 nan 0.000 0.466 216 R N 1.799 122.040 120.500 -0.433 0.000 2.051 216 R HA -0.030 4.310 4.340 0.000 0.000 0.225 216 R C 0.473 176.635 176.300 -0.230 0.000 1.155 216 R CA 1.053 56.887 56.100 -0.444 0.000 0.945 216 R CB 0.168 30.012 30.300 -0.761 0.000 0.840 216 R HN 0.010 nan 8.270 nan 0.000 0.432 217 K N 0.000 120.272 120.400 -0.213 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 32.428 32.500 -0.120 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000