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 2fmi_1_B DATA FIRST_RESID 201 DATA SEQUENCE SQDQVDDLLD SLGF 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 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.605 174.600 0.008 0.000 1.055 201 S CA 0.000 58.204 58.200 0.006 0.000 1.107 201 S CB 0.000 63.204 63.200 0.006 0.000 0.593 202 Q N 2.244 122.049 119.800 0.008 0.000 2.079 202 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 202 Q C 1.106 177.112 176.000 0.010 0.000 0.974 202 Q CA 2.728 58.537 55.803 0.010 0.000 0.840 202 Q CB -0.448 28.295 28.738 0.008 0.000 0.898 202 Q HN 0.622 nan 8.270 nan 0.000 0.430 203 D N -0.119 120.286 120.400 0.008 0.000 2.183 203 D HA -0.123 4.517 4.640 0.000 0.000 0.203 203 D C 1.771 178.074 176.300 0.006 0.000 0.969 203 D CA 0.883 54.887 54.000 0.007 0.000 0.842 203 D CB -0.089 40.714 40.800 0.004 0.000 0.957 203 D HN 0.496 nan 8.370 nan 0.000 0.484 204 Q N 0.414 120.217 119.800 0.006 0.000 2.167 204 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 204 Q C 2.361 178.366 176.000 0.008 0.000 0.970 204 Q CA 0.563 56.369 55.803 0.005 0.000 0.855 204 Q CB 0.207 28.947 28.738 0.004 0.000 0.911 204 Q HN 0.117 nan 8.270 nan 0.000 0.438 205 V N 1.367 121.289 119.914 0.014 0.000 2.323 205 V HA -0.225 3.895 4.120 0.000 0.000 0.244 205 V C 1.489 177.599 176.094 0.027 0.000 1.041 205 V CA 1.889 64.203 62.300 0.023 0.000 1.025 205 V CB -0.342 31.495 31.823 0.024 0.000 0.656 205 V HN 0.328 nan 8.190 nan 0.000 0.451 206 D N -0.028 120.384 120.400 0.021 0.000 2.144 206 D HA -0.146 4.494 4.640 0.000 0.000 0.199 206 D C 1.852 178.161 176.300 0.015 0.000 0.984 206 D CA 1.259 55.272 54.000 0.022 0.000 0.834 206 D CB -0.287 40.523 40.800 0.017 0.000 0.955 206 D HN 0.418 nan 8.370 nan 0.000 0.465 207 D N 0.185 120.589 120.400 0.006 0.000 2.149 207 D HA -0.090 4.550 4.640 0.000 0.000 0.201 207 D C 2.171 178.463 176.300 -0.013 0.000 0.972 207 D CA 0.183 54.181 54.000 -0.004 0.000 0.835 207 D CB -0.265 40.532 40.800 -0.005 0.000 0.966 207 D HN 0.135 nan 8.370 nan 0.000 0.476 208 L N 0.687 121.906 121.223 -0.008 0.000 2.017 208 L HA -0.107 4.233 4.340 0.000 0.000 0.208 208 L C 2.125 178.974 176.870 -0.036 0.000 1.073 208 L CA 1.438 56.266 54.840 -0.020 0.000 0.745 208 L CB -0.646 41.413 42.059 0.001 0.000 0.894 208 L HN -0.012 nan 8.230 nan 0.000 0.432 209 L N -0.458 120.774 121.223 0.015 0.000 2.012 209 L HA -0.232 4.108 4.340 0.000 0.000 0.210 209 L C 2.440 179.306 176.870 -0.006 0.000 1.073 209 L CA 1.624 56.497 54.840 0.055 0.000 0.748 209 L CB -0.880 41.251 42.059 0.119 0.000 0.891 209 L HN 0.373 nan 8.230 nan 0.000 0.431 210 D N -0.163 120.234 120.400 -0.006 0.000 2.104 210 D HA -0.205 4.435 4.640 0.000 0.000 0.194 210 D C 2.339 178.602 176.300 -0.062 0.000 0.994 210 D CA 1.769 55.758 54.000 -0.019 0.000 0.830 210 D CB 0.042 40.836 40.800 -0.010 0.000 0.959 210 D HN 0.322 nan 8.370 nan 0.000 0.452 211 S N -0.526 115.125 115.700 -0.081 0.000 2.402 211 S HA -0.096 4.374 4.470 0.000 0.000 0.229 211 S C 2.225 176.722 174.600 -0.172 0.000 1.021 211 S CA 0.627 58.766 58.200 -0.101 0.000 0.974 211 S CB -0.545 62.605 63.200 -0.084 0.000 0.800 211 S HN 0.370 nan 8.310 nan 0.000 0.484 212 L N 0.959 122.010 121.223 -0.287 0.000 2.554 212 L HA 0.291 4.631 4.340 0.000 0.000 0.226 212 L C 1.834 178.384 176.870 -0.533 0.000 1.137 212 L CA 0.341 54.840 54.840 -0.569 0.000 0.863 212 L CB -0.714 40.695 42.059 -1.083 0.000 0.985 212 L HN 0.600 nan 8.230 nan 0.000 0.451 213 G N -0.249 108.411 108.800 -0.235 0.000 2.198 213 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 213 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 213 G C 0.115 175.094 174.900 0.132 0.000 1.025 213 G CA -0.085 44.982 45.100 -0.056 0.000 0.769 213 G HN 0.101 nan 8.290 nan 0.000 0.507 214 F N 0.000 119.950 119.950 -0.000 0.000 2.286 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 214 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 214 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574