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 3otp_1_H DATA FIRST_RESID 28 DATA SEQUENCE WVSAAXXXXX XXXXXXXXXX XXXXXXGILQ I 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 28 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 28 W C 0.000 176.519 176.519 -0.000 0.000 1.175 28 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 28 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 29 V N 3.364 123.278 119.914 -0.000 0.000 2.637 29 V HA 0.511 4.631 4.120 -0.000 0.000 0.296 29 V C 0.502 176.596 176.094 -0.000 0.000 1.046 29 V CA 0.367 62.667 62.300 -0.000 0.000 1.066 29 V CB 0.583 32.406 31.823 -0.000 0.000 0.968 29 V HN 1.468 9.658 8.190 -0.000 0.000 0.483 30 S N 3.646 119.346 115.700 -0.000 0.000 2.540 30 S HA 0.828 5.298 4.470 -0.000 0.000 0.275 30 S C -0.409 174.191 174.600 -0.000 0.000 1.123 30 S CA -0.325 57.875 58.200 -0.000 0.000 0.907 30 S CB 1.753 64.953 63.200 -0.000 0.000 1.081 30 S HN 1.291 9.601 8.310 -0.000 0.000 0.476 31 A N 1.840 124.660 122.820 -0.000 0.000 2.448 31 A HA 0.710 5.030 4.320 -0.000 0.000 0.239 31 A C 0.770 178.354 177.584 -0.000 0.000 1.080 31 A CA 0.143 52.179 52.037 -0.000 0.000 0.779 31 A CB -0.477 18.523 19.000 -0.000 0.000 1.026 31 A HN 1.779 9.929 8.150 -0.000 0.000 0.499 55 I N 2.417 122.987 120.570 -0.000 0.000 2.379 55 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 55 I C 0.436 176.553 176.117 -0.000 0.000 1.063 55 I CA -0.212 61.088 61.300 -0.000 0.000 1.351 55 I CB 0.669 38.669 38.000 -0.000 0.000 1.410 55 I HN 0.172 8.382 8.210 -0.000 0.000 0.505 56 L N 6.119 127.342 121.223 -0.000 0.000 2.416 56 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 56 L C 0.078 176.948 176.870 -0.000 0.000 1.093 56 L CA -0.595 54.245 54.840 -0.000 0.000 0.801 56 L CB 1.141 43.200 42.059 -0.000 0.000 1.191 56 L HN 0.573 8.803 8.230 -0.000 0.000 0.459 57 Q N 1.561 121.361 119.800 -0.000 0.000 2.322 57 Q HA 0.556 4.896 4.340 -0.000 0.000 0.265 57 Q C -1.107 174.893 176.000 -0.000 0.000 0.985 57 Q CA -0.380 55.423 55.803 -0.000 0.000 0.849 57 Q CB 1.659 30.397 28.738 -0.000 0.000 1.274 57 Q HN 0.499 8.769 8.270 -0.000 0.000 0.449 58 I N 0.000 120.570 120.570 -0.000 0.000 2.984 58 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 58 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 58 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 58 I HN 0.000 8.210 8.210 -0.000 0.000 0.494