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 1byy_1_A DATA FIRST_RESID 1486 DATA SEQUENCE QDIFMTEEQK KYYNAMKKLG S 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 1486 Q HA 0.000 4.355 4.340 0.025 0.000 0.214 1486 Q C 0.000 175.954 176.000 -0.076 0.000 1.003 1486 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 1486 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 1487 D N 0.515 120.871 120.400 -0.073 0.000 2.325 1487 D HA -0.012 4.556 4.640 -0.120 0.000 0.262 1487 D C 0.046 176.196 176.300 -0.249 0.000 1.263 1487 D CA -1.055 52.874 54.000 -0.119 0.000 1.020 1487 D CB 0.854 41.617 40.800 -0.063 0.000 1.117 1487 D HN -0.211 8.139 8.370 -0.033 0.000 0.545 1488 I N 1.119 121.541 120.570 -0.246 0.000 2.577 1488 I HA -0.264 3.494 4.170 -0.687 0.000 0.299 1488 I C -0.446 175.515 176.117 -0.260 0.000 1.157 1488 I CA 0.233 61.303 61.300 -0.384 0.000 1.418 1488 I CB -1.704 36.178 38.000 -0.196 0.000 1.467 1488 I HN -0.156 7.958 8.210 -0.159 0.000 0.624 1489 F N 5.553 125.503 119.950 0.000 0.000 2.605 1489 F HA -0.102 4.427 4.527 0.003 0.000 0.299 1489 F C 0.637 176.430 175.800 -0.011 0.000 1.272 1489 F CA -1.230 56.767 58.000 -0.004 0.000 1.332 1489 F CB -0.438 38.554 39.000 -0.012 0.000 1.215 1489 F HN -0.510 6.935 8.300 -1.425 0.000 0.556 1490 M N -0.865 118.918 119.600 0.305 0.000 1.703 1490 M HA -0.070 4.481 4.480 0.119 0.000 0.160 1490 M C -1.044 175.338 176.300 0.137 0.000 1.205 1490 M CA 0.219 55.594 55.300 0.126 0.000 0.775 1490 M CB 0.224 32.792 32.600 -0.054 0.000 1.051 1490 M HN -0.024 8.422 8.290 0.259 0.000 0.417 1491 T N -6.998 107.572 114.554 0.026 0.000 2.626 1491 T HA 0.258 4.597 4.350 -0.017 0.000 0.299 1491 T C 0.097 174.777 174.700 -0.034 0.000 1.181 1491 T CA -0.844 61.260 62.100 0.007 0.000 1.053 1491 T CB 1.630 70.527 68.868 0.047 0.000 1.566 1491 T HN -0.392 7.838 8.240 -0.017 0.000 0.486 1492 E N -0.138 120.047 120.200 -0.026 0.000 2.208 1492 E HA -0.229 4.097 4.350 -0.039 0.000 0.193 1492 E C 1.555 178.154 176.600 -0.001 0.000 0.988 1492 E CA 3.425 59.811 56.400 -0.024 0.000 0.828 1492 E CB 0.043 29.732 29.700 -0.019 0.000 0.763 1492 E HN 0.383 8.734 8.360 -0.016 0.000 0.478 1493 E N -0.368 119.837 120.200 0.008 0.000 2.057 1493 E HA -0.188 4.194 4.350 0.053 0.000 0.190 1493 E C 2.173 178.821 176.600 0.081 0.000 0.969 1493 E CA 2.296 58.716 56.400 0.034 0.000 0.812 1493 E CB 0.215 29.912 29.700 -0.005 0.000 0.777 1493 E HN -0.667 7.671 8.360 0.001 0.023 0.455 1494 Q N -1.673 118.153 119.800 0.043 0.000 2.135 1494 Q HA -0.340 4.136 4.340 0.227 0.000 0.204 1494 Q C 2.526 178.542 176.000 0.028 0.000 0.981 1494 Q CA 2.814 58.684 55.803 0.112 0.000 0.856 1494 Q CB -0.087 28.687 28.738 0.060 0.000 0.902 1494 Q HN -0.463 7.813 8.270 0.010 0.000 0.425 1495 K N -0.785 119.559 120.400 -0.093 0.000 1.978 1495 K HA -0.288 3.769 4.320 -0.439 0.000 0.214 1495 K C 2.687 179.253 176.600 -0.058 0.000 1.049 1495 K CA 3.320 59.489 56.287 -0.197 0.000 0.939 1495 K CB -0.072 32.350 32.500 -0.130 0.000 0.721 1495 K HN -0.451 7.753 8.250 -0.057 0.012 0.441 1496 K N -3.105 117.311 120.400 0.027 0.000 2.525 1496 K HA -0.179 4.167 4.320 0.044 0.000 0.192 1496 K C 1.805 178.490 176.600 0.142 0.000 1.029 1496 K CA 1.991 58.318 56.287 0.067 0.000 1.029 1496 K CB -0.225 32.306 32.500 0.052 0.000 0.814 1496 K HN -0.536 7.727 8.250 0.021 0.000 0.503 1497 Y N -0.307 120.041 120.300 0.080 0.000 2.500 1497 Y HA -0.084 4.519 4.550 0.088 0.000 0.270 1497 Y C -0.041 175.997 175.900 0.229 0.000 1.134 1497 Y CA 0.719 58.896 58.100 0.127 0.000 1.293 1497 Y CB 0.873 39.404 38.460 0.119 0.000 1.063 1497 Y HN -0.436 7.803 8.280 0.278 0.208 0.534 1498 Y N -0.494 119.806 120.300 0.001 0.000 2.333 1498 Y HA -0.374 4.139 4.550 -0.061 0.000 0.290 1498 Y C 1.405 177.221 175.900 -0.139 0.000 1.144 1498 Y CA 2.431 60.495 58.100 -0.060 0.000 1.228 1498 Y CB -0.819 37.650 38.460 0.015 0.000 0.985 1498 Y HN -0.547 7.813 8.280 0.380 0.149 0.542 1499 N N -2.910 115.812 118.700 0.037 0.000 2.409 1499 N HA -0.262 4.470 4.740 -0.014 0.000 0.179 1499 N C 0.589 176.028 175.510 -0.117 0.000 1.032 1499 N CA 2.035 55.068 53.050 -0.028 0.000 0.898 1499 N CB -1.335 37.151 38.487 -0.001 0.000 0.971 1499 N HN -0.200 8.203 8.380 0.080 0.025 0.441 1500 A N -0.230 122.448 122.820 -0.237 0.000 1.943 1500 A HA -0.027 4.194 4.320 -0.164 0.000 0.213 1500 A C 1.769 179.151 177.584 -0.337 0.000 1.181 1500 A CA 2.200 54.065 52.037 -0.286 0.000 0.653 1500 A CB -0.227 18.555 19.000 -0.363 0.000 0.833 1500 A HN -0.415 7.405 8.150 -0.287 0.157 0.451 1501 M N -3.658 115.651 119.600 -0.486 0.000 2.254 1501 M HA -0.214 4.114 4.480 -0.254 0.000 0.265 1501 M C 1.822 178.006 176.300 -0.193 0.000 1.066 1501 M CA 2.576 57.681 55.300 -0.324 0.000 1.123 1501 M CB 0.269 32.680 32.600 -0.316 0.000 1.388 1501 M HN -0.520 7.396 8.290 -0.624 0.000 0.425 1502 K N -3.092 117.201 120.400 -0.179 0.000 2.323 1502 K HA 0.046 4.299 4.320 -0.111 0.000 0.197 1502 K C -0.602 175.947 176.600 -0.085 0.000 1.043 1502 K CA -0.150 56.066 56.287 -0.117 0.000 0.997 1502 K CB 0.728 33.167 32.500 -0.100 0.000 0.807 1502 K HN -0.636 7.493 8.250 -0.201 0.000 0.497 1503 K N -1.694 118.652 120.400 -0.090 0.000 5.420 1503 K HA -0.409 3.928 4.320 -0.065 -0.055 0.407 1503 K C -0.363 176.211 176.600 -0.042 0.000 1.074 1503 K CA 0.314 56.564 56.287 -0.062 0.000 1.247 1503 K CB -2.098 30.370 32.500 -0.053 0.000 1.725 1503 K HN -0.447 7.550 8.250 -0.119 0.183 0.408 1504 L N -4.149 117.053 121.223 -0.035 0.000 4.204 1504 L HA -0.313 4.018 4.340 -0.015 0.000 0.486 1504 L C 0.393 177.252 176.870 -0.019 0.000 1.072 1504 L CA 1.198 56.026 54.840 -0.021 0.000 0.798 1504 L CB -1.293 40.756 42.059 -0.016 0.000 1.766 1504 L HN -0.155 8.051 8.230 -0.040 0.000 0.877 1505 G N -1.589 107.196 108.800 -0.024 0.000 2.403 1505 G HA2 -0.203 3.745 3.960 -0.020 0.000 0.216 1505 G HA3 -0.203 3.741 3.960 -0.027 0.000 0.216 1505 G C -0.096 174.797 174.900 -0.012 0.000 1.154 1505 G CA 0.643 45.731 45.100 -0.021 0.000 0.784 1505 G HN 0.421 8.669 8.290 -0.031 0.024 0.538 1506 S N 0.000 115.696 115.700 -0.006 0.000 2.498 1506 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1506 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1506 S CB 0.000 63.205 63.200 0.009 0.000 0.593 1506 S HN 0.000 8.305 8.310 -0.008 0.000 0.517