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 1xow_1_B DATA FIRST_RESID 21 DATA SEQUENCE GAFQNLFQSV 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 21 G C 0.000 174.946 174.900 0.077 0.000 0.946 21 G CA 0.000 45.139 45.100 0.065 0.000 0.502 22 A N 0.072 122.944 122.820 0.087 0.000 1.898 22 A HA 0.138 4.459 4.320 0.001 0.000 0.216 22 A C 1.845 179.494 177.584 0.109 0.000 1.181 22 A CA 1.858 53.945 52.037 0.083 0.000 0.620 22 A CB -0.380 18.668 19.000 0.081 0.000 0.819 22 A HN 0.888 nan 8.150 nan 0.000 0.442 23 F N 0.340 120.308 119.950 0.030 0.000 2.113 23 F HA -0.160 4.367 4.527 0.001 0.000 0.297 23 F C 2.493 178.342 175.800 0.083 0.000 1.103 23 F CA 2.153 60.181 58.000 0.048 0.000 1.248 23 F CB -0.312 38.702 39.000 0.023 0.000 0.999 23 F HN 0.343 nan 8.300 nan 0.000 0.475 24 Q N 0.473 120.364 119.800 0.153 0.000 2.135 24 Q HA -0.258 4.083 4.340 0.001 0.000 0.204 24 Q C 1.879 177.900 176.000 0.036 0.000 0.981 24 Q CA 2.152 58.005 55.803 0.083 0.000 0.856 24 Q CB -0.373 28.425 28.738 0.099 0.000 0.902 24 Q HN 0.628 nan 8.270 nan 0.000 0.425 25 N N -0.083 118.625 118.700 0.012 0.000 2.084 25 N HA -0.180 4.560 4.740 0.001 0.000 0.190 25 N C 1.857 177.337 175.510 -0.050 0.000 1.030 25 N CA 0.993 54.041 53.050 -0.003 0.000 0.849 25 N CB -0.102 38.387 38.487 0.003 0.000 1.012 25 N HN 0.170 nan 8.380 nan 0.000 0.423 26 L N 0.637 121.793 121.223 -0.112 0.000 1.994 26 L HA -0.103 4.237 4.340 0.001 0.000 0.208 26 L C 1.984 178.735 176.870 -0.198 0.000 1.071 26 L CA 1.465 56.207 54.840 -0.162 0.000 0.745 26 L CB -0.826 41.102 42.059 -0.218 0.000 0.892 26 L HN 0.083 nan 8.230 nan 0.000 0.431 27 F N 0.461 120.133 119.950 -0.464 0.000 2.120 27 F HA -0.305 4.222 4.527 0.000 0.000 0.300 27 F C 2.375 178.068 175.800 -0.178 0.000 1.095 27 F CA 2.230 60.004 58.000 -0.378 0.000 1.249 27 F CB -0.221 38.533 39.000 -0.408 0.000 0.995 27 F HN 0.297 nan 8.300 nan 0.000 0.480 28 Q N -0.885 118.912 119.800 -0.005 0.000 2.432 28 Q HA -0.048 4.292 4.340 0.001 0.000 0.205 28 Q C 2.038 177.981 176.000 -0.095 0.000 0.945 28 Q CA 0.989 56.770 55.803 -0.037 0.000 0.924 28 Q CB -0.065 28.708 28.738 0.057 0.000 1.016 28 Q HN 0.493 nan 8.270 nan 0.000 0.503 29 S N -0.821 114.814 115.700 -0.108 0.000 2.548 29 S HA 0.120 4.590 4.470 0.001 0.000 0.215 29 S C 0.763 175.295 174.600 -0.114 0.000 0.976 29 S CA -0.136 58.008 58.200 -0.092 0.000 0.908 29 S CB -0.070 63.087 63.200 -0.071 0.000 0.781 29 S HN 0.174 nan 8.310 nan 0.000 0.519 30 V N 0.000 119.812 119.914 -0.171 0.000 2.409 30 V HA 0.000 4.120 4.120 0.001 0.000 0.244 30 V CA 0.000 62.201 62.300 -0.164 0.000 1.235 30 V CB 0.000 31.725 31.823 -0.164 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556