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_L 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 3.383 123.297 119.914 -0.000 0.000 2.637 29 V HA 0.500 4.620 4.120 -0.000 0.000 0.296 29 V C 0.506 176.600 176.094 -0.000 0.000 1.046 29 V CA 0.438 62.738 62.300 -0.000 0.000 1.066 29 V CB 0.570 32.392 31.823 -0.000 0.000 0.968 29 V HN 1.478 9.668 8.190 -0.000 0.000 0.483 30 S N 3.618 119.318 115.700 -0.000 0.000 2.536 30 S HA 0.824 5.294 4.470 -0.000 0.000 0.271 30 S C -0.419 174.181 174.600 -0.000 0.000 1.134 30 S CA -0.321 57.879 58.200 -0.000 0.000 0.897 30 S CB 1.728 64.928 63.200 -0.000 0.000 1.094 30 S HN 1.292 9.602 8.310 -0.000 0.000 0.473 31 A N 1.831 124.651 122.820 -0.000 0.000 2.429 31 A HA 0.714 5.034 4.320 -0.000 0.000 0.242 31 A C 0.771 178.355 177.584 -0.000 0.000 1.088 31 A CA 0.148 52.185 52.037 -0.000 0.000 0.784 31 A CB -0.482 18.518 19.000 -0.000 0.000 1.038 31 A HN 1.793 9.943 8.150 -0.000 0.000 0.501 55 I N 2.096 122.666 120.570 -0.000 0.000 2.337 55 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 55 I C 0.333 176.450 176.117 -0.000 0.000 1.046 55 I CA -0.281 61.019 61.300 -0.000 0.000 1.324 55 I CB 0.794 38.794 38.000 -0.000 0.000 1.409 55 I HN 0.161 8.371 8.210 -0.000 0.000 0.494 56 L N 6.093 127.316 121.223 -0.000 0.000 2.387 56 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 56 L C 0.039 176.909 176.870 -0.000 0.000 1.059 56 L CA -0.609 54.231 54.840 -0.000 0.000 0.801 56 L CB 1.266 43.325 42.059 -0.000 0.000 1.223 56 L HN 0.572 8.802 8.230 -0.000 0.000 0.456 57 Q N 1.707 121.507 119.800 -0.000 0.000 2.307 57 Q HA 0.565 4.905 4.340 -0.000 0.000 0.262 57 Q C -1.113 174.887 176.000 -0.000 0.000 0.961 57 Q CA -0.369 55.434 55.803 -0.000 0.000 0.882 57 Q CB 1.642 30.380 28.738 -0.000 0.000 1.264 57 Q HN 0.504 8.774 8.270 -0.000 0.000 0.446 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