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 1k09_8_B DATA FIRST_RESID 2 DATA SEQUENCE KARIIRYFYN AKDGXXQTFV YGGC 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 2 K HA 0.000 4.331 4.320 0.019 0.000 0.191 2 K C 0.000 176.616 176.600 0.026 0.000 0.988 2 K CA 0.000 56.299 56.287 0.020 0.000 0.838 2 K CB 0.000 32.511 32.500 0.018 0.000 1.064 3 A N 3.324 126.161 122.820 0.029 0.000 2.505 3 A HA -0.001 4.345 4.320 0.043 0.000 0.271 3 A C -0.240 177.370 177.584 0.044 0.000 1.112 3 A CA 0.892 52.953 52.037 0.040 0.000 0.781 3 A CB 0.121 19.145 19.000 0.040 0.000 1.059 3 A HN 0.365 8.531 8.150 0.025 0.000 0.508 4 R N 2.820 123.350 120.500 0.050 0.000 3.146 4 R HA 0.032 4.400 4.340 0.046 0.000 0.235 4 R C -2.520 173.812 176.300 0.053 0.000 1.624 4 R CA 0.084 56.212 56.100 0.047 0.000 0.995 4 R CB 0.848 31.169 30.300 0.034 0.000 1.490 4 R HN 0.329 8.632 8.270 0.055 0.000 0.434 5 I N 7.071 127.682 120.570 0.068 0.000 2.722 5 I HA 0.447 4.651 4.170 0.057 0.000 0.292 5 I C -2.739 173.409 176.117 0.051 0.000 1.267 5 I CA -0.866 60.478 61.300 0.072 0.000 1.036 5 I CB 3.295 41.355 38.000 0.101 0.000 1.281 5 I HN 0.110 8.366 8.210 0.077 0.000 0.423 6 I N 2.674 123.254 120.570 0.015 0.000 2.740 6 I HA 0.553 4.717 4.170 -0.203 -0.116 0.303 6 I C -1.669 174.407 176.117 -0.069 0.000 1.044 6 I CA -2.043 59.197 61.300 -0.099 0.000 1.064 6 I CB 3.054 40.993 38.000 -0.101 0.000 1.249 6 I HN 0.109 8.343 8.210 0.040 0.000 0.433 7 R N 3.388 123.781 120.500 -0.177 0.000 3.050 7 R HA 0.305 4.644 4.340 -0.001 0.000 0.275 7 R C -0.986 175.102 176.300 -0.353 0.000 1.373 7 R CA -1.534 54.511 56.100 -0.090 0.000 1.612 7 R CB 0.565 31.000 30.300 0.225 0.000 1.218 7 R HN 0.045 7.978 8.270 -0.339 0.135 0.621 8 Y N 3.254 123.409 120.300 -0.241 0.000 2.597 8 Y HA -0.244 4.118 4.550 -0.314 0.000 0.336 8 Y C -0.698 175.085 175.900 -0.196 0.000 1.216 8 Y CA 1.995 59.951 58.100 -0.241 0.000 1.463 8 Y CB 0.466 38.850 38.460 -0.127 0.000 1.303 8 Y HN -0.169 8.144 8.280 0.055 0.000 0.576 9 F N 5.819 125.705 119.950 -0.106 0.000 2.949 9 F HA 0.187 4.737 4.527 0.039 0.000 0.376 9 F C -1.147 174.686 175.800 0.056 0.000 1.205 9 F CA -1.637 56.339 58.000 -0.040 0.000 1.155 9 F CB 1.103 40.002 39.000 -0.169 0.000 1.495 9 F HN 0.428 8.785 8.300 0.095 0.000 0.551 10 Y N 10.076 130.576 120.300 0.334 0.000 2.006 10 Y HA -0.524 4.113 4.550 0.146 0.000 0.266 10 Y C -0.255 175.769 175.900 0.207 0.000 1.133 10 Y CA 3.499 61.721 58.100 0.202 0.000 1.098 10 Y CB 0.335 38.866 38.460 0.117 0.000 0.969 10 Y HN 0.178 8.737 8.280 0.465 0.000 0.482 11 N N -3.264 115.829 118.700 0.654 0.000 6.279 11 N HA -0.318 4.663 4.740 0.402 0.000 0.398 11 N C -1.799 173.830 175.510 0.197 0.000 0.957 11 N CA 0.464 53.733 53.050 0.365 0.000 2.046 11 N CB -0.382 38.134 38.487 0.048 0.000 0.707 11 N HN -0.383 8.463 8.380 0.776 0.000 0.557 12 A N -1.875 121.010 122.820 0.108 0.000 2.901 12 A HA 0.079 4.445 4.320 0.077 0.000 0.212 12 A C 0.034 177.595 177.584 -0.037 0.000 2.026 12 A CA 1.239 53.306 52.037 0.050 0.000 0.806 12 A CB 0.512 19.552 19.000 0.068 0.000 1.353 12 A HN 0.113 8.319 8.150 0.094 0.000 0.496 13 K N -2.479 117.904 120.400 -0.028 0.000 3.003 13 K HA -0.303 3.998 4.320 -0.032 0.000 0.257 13 K C -1.665 174.903 176.600 -0.052 0.000 0.958 13 K CA 0.464 56.724 56.287 -0.045 0.000 0.707 13 K CB -2.142 30.316 32.500 -0.069 0.000 1.279 13 K HN 0.314 8.559 8.250 -0.008 0.000 0.479 14 D N -9.272 111.102 120.400 -0.044 0.000 2.782 14 D HA -0.361 4.254 4.640 -0.042 0.000 0.230 14 D C -0.509 175.746 176.300 -0.075 0.000 1.165 14 D CA 0.249 54.221 54.000 -0.048 0.000 0.664 14 D CB -1.733 39.050 40.800 -0.028 0.000 1.056 14 D HN -0.140 8.193 8.370 -0.027 0.021 0.423 19 T N 0.909 115.100 114.554 -0.605 0.000 2.829 19 T HA 0.139 3.997 4.350 -1.120 -0.180 0.282 19 T C -1.019 173.256 174.700 -0.707 0.000 0.990 19 T CA -1.076 60.451 62.100 -0.955 0.000 1.028 19 T CB 0.904 69.184 68.868 -0.980 0.000 0.951 19 T HN -0.278 7.784 8.240 -0.297 0.000 0.460 20 F N 6.199 125.920 119.950 -0.381 0.000 2.443 20 F HA 0.257 4.497 4.527 -0.479 0.000 0.369 20 F C -0.850 174.213 175.800 -1.229 0.000 1.090 20 F CA -2.807 54.826 58.000 -0.612 0.000 1.129 20 F CB 0.013 38.883 39.000 -0.217 0.000 1.367 20 F HN 0.107 7.716 8.300 -0.919 0.140 0.465 21 V N 0.869 120.298 119.914 -0.808 0.000 2.383 21 V HA 0.321 4.102 4.120 -0.564 0.000 0.275 21 V C -0.584 175.195 176.094 -0.526 0.000 1.036 21 V CA -1.025 60.894 62.300 -0.636 0.000 0.889 21 V CB 1.071 32.705 31.823 -0.315 0.000 0.985 21 V HN 0.255 8.138 8.190 -0.511 0.000 0.459 22 Y N 3.946 124.266 120.300 0.034 0.000 2.890 22 Y HA 0.076 4.638 4.550 0.020 0.000 0.247 22 Y C -1.097 174.818 175.900 0.025 0.000 0.958 22 Y CA -1.588 56.528 58.100 0.028 0.000 1.251 22 Y CB -1.819 36.660 38.460 0.031 0.000 1.140 22 Y HN -0.056 8.213 8.280 -0.018 0.000 0.528 23 G N 0.014 108.967 108.800 0.255 0.000 2.138 23 G HA2 -0.235 3.836 3.960 0.184 0.000 0.256 23 G HA3 -0.235 3.792 3.960 0.112 0.000 0.256 23 G C 0.425 175.389 174.900 0.107 0.000 1.141 23 G CA 0.074 45.272 45.100 0.163 0.000 0.967 23 G HN -0.045 8.351 8.290 0.176 0.000 0.435 24 G N 1.303 110.143 108.800 0.066 0.000 4.637 24 G HA2 0.262 4.234 3.960 0.019 0.000 0.308 24 G HA3 0.262 4.208 3.960 -0.024 0.000 0.308 24 G C -0.401 174.507 174.900 0.012 0.000 1.377 24 G CA -0.243 44.865 45.100 0.014 0.000 1.176 24 G HN 0.438 8.772 8.290 0.074 0.000 0.601 25 C N 0.000 119.315 119.300 0.024 0.000 2.653 25 C HA 0.000 4.467 4.460 0.012 0.000 0.325 25 C CA 0.000 59.029 59.018 0.018 0.000 1.963 25 C CB 0.000 27.755 27.740 0.025 0.000 2.134 25 C HN 0.000 8.189 8.230 0.036 0.063 0.568