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 1u62_1_A DATA FIRST_RESID 1 DATA SEQUENCE FQWQRNIRKV R 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 1 F HA 0.000 4.421 4.527 -0.177 0.000 0.279 1 F C 0.000 175.672 175.800 -0.213 0.000 0.967 1 F CA 0.000 57.880 58.000 -0.201 0.000 1.383 1 F CB 0.000 38.820 39.000 -0.300 0.000 1.145 2 Q N 4.789 124.363 119.800 -0.377 0.000 2.276 2 Q HA -0.064 4.194 4.340 -0.137 0.000 0.267 2 Q C -0.299 175.419 176.000 -0.470 0.000 1.135 2 Q CA 0.037 55.667 55.803 -0.289 0.000 0.910 2 Q CB 0.107 28.748 28.738 -0.162 0.000 1.271 2 Q HN 0.202 8.308 8.270 -0.274 0.000 0.417 3 W N 4.584 125.690 121.300 -0.323 0.000 2.209 3 W HA -0.199 4.181 4.660 -0.467 0.000 0.344 3 W C 0.320 176.714 176.519 -0.209 0.000 1.285 3 W CA 0.076 57.249 57.345 -0.286 0.000 1.267 3 W CB 0.485 29.886 29.460 -0.099 0.000 1.167 3 W HN 0.230 8.441 8.180 0.053 0.000 0.574 4 Q N 3.117 123.036 119.800 0.199 0.000 1.984 4 Q HA -0.114 4.234 4.340 0.012 0.000 0.196 4 Q C 0.355 176.413 176.000 0.096 0.000 0.975 4 Q CA 1.608 57.466 55.803 0.092 0.000 0.827 4 Q CB 0.454 29.245 28.738 0.089 0.000 0.894 4 Q HN 0.159 8.669 8.270 0.399 0.000 0.438 5 R N -0.812 119.756 120.500 0.114 0.000 2.457 5 R HA 0.106 4.463 4.340 0.028 0.000 0.284 5 R C -1.211 175.086 176.300 -0.005 0.000 1.024 5 R CA -0.940 55.181 56.100 0.035 0.000 1.025 5 R CB 0.750 31.053 30.300 0.006 0.000 1.063 5 R HN -0.293 8.085 8.270 0.179 0.000 0.493 6 N N 1.022 119.710 118.700 -0.020 0.000 2.328 6 N HA -0.159 4.572 4.740 -0.015 0.000 0.290 6 N C -0.914 174.531 175.510 -0.110 0.000 1.355 6 N CA 0.687 53.713 53.050 -0.040 0.000 1.009 6 N CB -1.097 37.371 38.487 -0.032 0.000 1.426 6 N HN 0.194 8.567 8.380 -0.012 0.000 0.488 7 I N 1.554 122.012 120.570 -0.186 0.000 2.793 7 I HA 0.180 4.174 4.170 -0.293 0.000 0.313 7 I C 0.586 176.553 176.117 -0.251 0.000 0.998 7 I CA -1.389 59.697 61.300 -0.356 0.000 1.140 7 I CB 1.505 38.994 38.000 -0.852 0.000 1.327 7 I HN -0.127 8.002 8.210 -0.134 0.000 0.491 8 R N 1.892 122.246 120.500 -0.243 0.000 2.054 8 R HA -0.001 4.283 4.340 -0.092 0.000 0.223 8 R C 0.072 176.315 176.300 -0.096 0.000 1.176 8 R CA 1.397 57.418 56.100 -0.132 0.000 0.934 8 R CB 0.681 30.919 30.300 -0.104 0.000 0.828 8 R HN 0.141 8.240 8.270 -0.286 0.000 0.441 9 K N -2.851 117.486 120.400 -0.105 0.000 2.579 9 K HA 0.066 4.439 4.320 0.088 0.000 0.284 9 K C -2.151 174.487 176.600 0.063 0.000 0.990 9 K CA -0.564 55.735 56.287 0.020 0.000 0.880 9 K CB 1.888 34.415 32.500 0.045 0.000 1.488 9 K HN -0.436 7.724 8.250 -0.150 0.000 0.425 10 V N 3.283 123.342 119.914 0.243 0.000 2.276 10 V HA 0.211 4.461 4.120 0.217 0.000 0.268 10 V C -0.905 175.292 176.094 0.173 0.000 1.032 10 V CA -0.641 61.838 62.300 0.299 0.000 0.810 10 V CB -0.039 32.166 31.823 0.636 0.000 1.060 10 V HN 0.145 8.501 8.190 0.278 0.000 0.446 11 R N 0.000 120.562 120.500 0.104 0.000 0.000 11 R HA 0.000 4.380 4.340 0.067 0.000 0.000 11 R CA 0.000 56.140 56.100 0.067 0.000 0.000 11 R CB 0.000 30.325 30.300 0.042 0.000 0.000 11 R HN 0.000 8.320 8.270 0.083 0.000 0.000