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 1g7a_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 4.512 4.527 -0.025 0.000 0.279 1 F C 0.000 175.781 175.800 -0.031 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 2 V N 2.485 121.998 119.914 -0.669 0.000 2.928 2 V HA -0.074 3.894 4.120 -0.252 0.000 0.307 2 V C -1.823 174.111 176.094 -0.268 0.000 1.105 2 V CA -0.339 61.698 62.300 -0.438 0.000 1.223 2 V CB 0.684 32.214 31.823 -0.488 0.000 0.930 2 V HN 0.105 7.652 8.190 -1.072 0.000 0.499 3 N N 5.986 124.598 118.700 -0.147 0.000 2.706 3 N HA 0.235 4.945 4.740 -0.050 0.000 0.240 3 N C -1.690 173.746 175.510 -0.124 0.000 1.039 3 N CA -0.368 52.630 53.050 -0.087 0.000 0.888 3 N CB 0.304 38.760 38.487 -0.050 0.000 1.128 3 N HN 0.167 8.459 8.380 -0.146 0.000 0.512 4 Q N 2.049 121.759 119.800 -0.149 0.000 2.630 4 Q HA 0.074 4.310 4.340 -0.173 0.000 0.295 4 Q C -1.624 174.267 176.000 -0.183 0.000 0.944 4 Q CA -0.768 54.939 55.803 -0.159 0.000 0.766 4 Q CB 1.927 30.596 28.738 -0.115 0.000 1.471 4 Q HN 0.196 8.387 8.270 -0.132 0.000 0.416 5 H N -0.223 118.826 119.070 -0.034 0.000 2.764 5 H HA 0.161 4.717 4.556 0.001 0.000 0.341 5 H C -0.755 174.559 175.328 -0.023 0.000 1.072 5 H CA 0.333 56.372 56.048 -0.015 0.000 1.444 5 H CB 0.679 30.435 29.762 -0.009 0.000 1.458 5 H HN 0.168 8.464 8.280 0.027 0.000 0.572 6 L N 4.102 125.385 121.223 0.100 0.000 2.342 6 L HA 0.201 4.575 4.340 0.057 0.000 0.276 6 L C -1.174 175.759 176.870 0.105 0.000 0.997 6 L CA -0.801 54.084 54.840 0.074 0.000 0.838 6 L CB 0.820 42.909 42.059 0.050 0.000 1.224 6 L HN 0.063 8.360 8.230 0.111 0.000 0.416 7 C N 2.259 121.631 119.300 0.120 0.000 2.802 7 C HA 0.358 4.886 4.460 0.114 0.000 0.307 7 C C 0.132 175.174 174.990 0.087 0.000 1.222 7 C CA -1.234 57.851 59.018 0.112 0.000 1.580 7 C CB 3.194 30.996 27.740 0.102 0.000 2.119 7 C HN 0.625 8.938 8.230 0.138 0.000 0.479 8 G N 1.884 110.714 108.800 0.050 0.000 2.634 8 G HA2 -0.481 3.468 3.960 -0.019 0.000 0.309 8 G HA3 -0.481 3.469 3.960 -0.017 0.000 0.309 8 G C 0.155 174.964 174.900 -0.152 0.000 1.265 8 G CA 1.590 46.670 45.100 -0.033 0.000 0.998 8 G HN 0.356 8.706 8.290 0.099 0.000 0.551 9 S N 2.978 118.560 115.700 -0.196 0.000 2.419 9 S HA -0.290 4.029 4.470 -0.252 0.000 0.233 9 S C 2.243 176.689 174.600 -0.258 0.000 1.016 9 S CA 2.822 60.862 58.200 -0.266 0.000 0.974 9 S CB -0.109 62.913 63.200 -0.296 0.000 0.786 9 S HN 0.253 8.458 8.310 -0.175 0.000 0.492 10 H N 1.998 121.019 119.070 -0.082 0.000 2.389 10 H HA -0.119 4.398 4.556 -0.065 0.000 0.299 10 H C 2.180 177.458 175.328 -0.084 0.000 1.081 10 H CA 3.074 59.081 56.048 -0.068 0.000 1.345 10 H CB -0.189 29.547 29.762 -0.044 0.000 1.393 10 H HN -0.401 7.724 8.280 -0.224 0.021 0.520 11 L N 0.011 121.246 121.223 0.019 0.000 2.017 11 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 11 L C 1.671 178.434 176.870 -0.178 0.000 1.073 11 L CA 2.893 57.708 54.840 -0.042 0.000 0.745 11 L CB -0.395 41.663 42.059 -0.002 0.000 0.894 11 L HN -0.608 7.437 8.230 0.017 0.195 0.432 12 V N -3.536 116.193 119.914 -0.309 0.000 2.515 12 V HA -0.412 3.370 4.120 -0.564 0.000 0.250 12 V C 1.955 177.883 176.094 -0.276 0.000 1.058 12 V CA 3.748 65.797 62.300 -0.419 0.000 1.064 12 V CB -1.401 30.175 31.823 -0.411 0.000 0.675 12 V HN -0.239 7.760 8.190 -0.318 0.000 0.461 13 E N 1.335 121.453 120.200 -0.137 0.000 2.077 13 E HA -0.342 4.020 4.350 0.020 0.000 0.193 13 E C 1.724 178.341 176.600 0.027 0.000 0.989 13 E CA 2.931 59.320 56.400 -0.018 0.000 0.800 13 E CB -0.597 29.101 29.700 -0.004 0.000 0.746 13 E HN -0.076 8.200 8.360 -0.141 0.000 0.452 14 A N -0.436 122.377 122.820 -0.012 0.000 1.908 14 A HA -0.247 4.119 4.320 0.077 0.000 0.218 14 A C 2.275 179.835 177.584 -0.040 0.000 1.181 14 A CA 3.108 55.163 52.037 0.030 0.000 0.627 14 A CB -0.809 18.230 19.000 0.065 0.000 0.818 14 A HN -0.166 7.970 8.150 -0.024 0.000 0.445 15 L N -1.783 119.304 121.223 -0.226 0.000 2.046 15 L HA -0.400 3.785 4.340 -0.257 0.000 0.208 15 L C 2.268 178.944 176.870 -0.323 0.000 1.077 15 L CA 3.080 57.666 54.840 -0.424 0.000 0.747 15 L CB -0.410 41.051 42.059 -0.997 0.000 0.896 15 L HN -0.034 8.047 8.230 -0.249 0.000 0.432 16 Y N 0.099 120.167 120.300 -0.385 0.000 2.114 16 Y HA -0.456 4.283 4.550 0.316 0.000 0.282 16 Y C 1.879 177.811 175.900 0.053 0.000 1.165 16 Y CA 3.731 61.847 58.100 0.027 0.000 1.148 16 Y CB -0.108 38.402 38.460 0.083 0.000 0.972 16 Y HN 0.076 8.094 8.280 -0.261 0.106 0.504 17 L N -3.818 117.383 121.223 -0.038 0.000 2.072 17 L HA -0.404 3.791 4.340 -0.241 0.000 0.205 17 L C 1.911 178.732 176.870 -0.082 0.000 1.079 17 L CA 2.460 57.246 54.840 -0.091 0.000 0.752 17 L CB 0.122 42.215 42.059 0.058 0.000 0.906 17 L HN -0.460 7.826 8.230 0.093 0.000 0.436 18 V N -2.324 117.568 119.914 -0.037 0.000 2.379 18 V HA -0.356 3.743 4.120 -0.036 0.000 0.245 18 V C 1.906 177.960 176.094 -0.066 0.000 1.044 18 V CA 4.414 66.684 62.300 -0.051 0.000 1.036 18 V CB 0.108 31.886 31.823 -0.075 0.000 0.664 18 V HN -0.152 8.031 8.190 -0.011 0.000 0.453 19 C N -3.052 116.220 119.300 -0.046 0.000 2.464 19 C HA -0.069 4.387 4.460 -0.007 0.000 0.278 19 C C 1.573 176.554 174.990 -0.015 0.000 1.375 19 C CA 2.042 61.063 59.018 0.006 0.000 1.761 19 C CB -1.673 26.139 27.740 0.120 0.000 1.944 19 C HN 0.187 8.385 8.230 -0.053 0.000 0.509 20 G N -0.228 108.517 108.800 -0.092 0.000 2.614 20 G HA2 -0.492 3.313 3.960 -0.258 0.000 0.303 20 G HA3 -0.492 3.407 3.960 -0.102 0.000 0.303 20 G C 0.342 175.202 174.900 -0.067 0.000 1.270 20 G CA 1.798 46.818 45.100 -0.133 0.000 0.988 20 G HN -0.452 7.753 8.290 -0.141 0.000 0.551 21 E N 3.135 123.310 120.200 -0.042 0.000 2.401 21 E HA -0.161 4.183 4.350 -0.010 0.000 0.199 21 E C 1.452 178.058 176.600 0.010 0.000 1.023 21 E CA 2.006 58.399 56.400 -0.012 0.000 0.859 21 E CB -0.717 28.978 29.700 -0.008 0.000 0.780 21 E HN 0.399 8.730 8.360 -0.047 0.000 0.523 22 R N -2.680 117.832 120.500 0.020 0.000 2.148 22 R HA -0.135 4.225 4.340 0.034 0.000 0.227 22 R C 1.061 177.400 176.300 0.065 0.000 1.103 22 R CA 0.458 56.583 56.100 0.042 0.000 0.983 22 R CB 0.272 30.602 30.300 0.051 0.000 0.874 22 R HN -0.506 7.723 8.270 0.010 0.047 0.451 23 G N -0.804 108.045 108.800 0.082 0.000 2.796 23 G HA2 -0.229 3.787 3.960 0.094 0.000 0.226 23 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.226 23 G C -1.729 173.294 174.900 0.205 0.000 1.381 23 G CA -0.370 44.774 45.100 0.073 0.000 0.867 23 G HN -0.616 7.569 8.290 0.071 0.148 0.552 24 F N -3.526 116.492 119.950 0.113 0.000 2.779 24 F HA 0.272 4.863 4.527 0.106 0.000 0.316 24 F C -1.770 174.156 175.800 0.210 0.000 1.164 24 F CA -1.378 56.680 58.000 0.098 0.000 0.924 24 F CB 1.266 40.269 39.000 0.005 0.000 1.348 24 F HN -0.345 7.758 8.300 -0.329 0.000 0.467 25 F N -1.003 119.179 119.950 0.388 0.000 2.518 25 F HA 0.342 4.973 4.527 0.173 0.000 0.323 25 F C -1.675 174.384 175.800 0.433 0.000 1.129 25 F CA -1.477 56.687 58.000 0.274 0.000 0.920 25 F CB 1.821 40.895 39.000 0.123 0.000 1.160 25 F HN -0.168 8.113 8.300 -0.032 0.000 0.440 26 Y N 5.708 126.230 120.300 0.370 0.000 2.587 26 Y HA 0.171 4.789 4.550 0.113 0.000 0.328 26 Y C -0.888 175.137 175.900 0.209 0.000 0.980 26 Y CA -1.133 57.108 58.100 0.235 0.000 1.272 26 Y CB 0.024 38.649 38.460 0.275 0.000 1.094 26 Y HN 0.229 8.829 8.280 0.533 0.000 0.503 27 T N 6.260 120.708 114.554 -0.178 0.000 3.317 27 T HA 0.330 4.590 4.350 -0.149 0.000 0.361 27 T C -2.130 172.431 174.700 -0.231 0.000 1.499 27 T CA -3.037 58.990 62.100 -0.122 0.000 1.529 27 T CB 0.099 69.044 68.868 0.128 0.000 0.997 27 T HN 0.079 8.242 8.240 -0.128 0.000 0.624 28 P HA 0.249 4.524 4.420 -0.242 0.000 0.268 28 P C -1.278 175.951 177.300 -0.118 0.000 1.205 28 P CA -0.160 62.766 63.100 -0.290 0.000 0.771 28 P CB 1.823 33.327 31.700 -0.327 0.000 0.858 29 K N 0.359 120.723 120.400 -0.060 0.000 2.438 29 K HA 0.160 4.465 4.320 -0.025 0.000 0.206 29 K C -0.140 176.454 176.600 -0.010 0.000 1.081 29 K CA 0.501 56.773 56.287 -0.024 0.000 1.053 29 K CB 1.069 33.564 32.500 -0.008 0.000 0.908 29 K HN 0.606 8.823 8.250 -0.055 0.000 0.556 30 T N 0.000 114.548 114.554 -0.009 0.000 3.816 30 T HA 0.000 4.354 4.350 0.006 0.000 0.228 30 T CA 0.000 62.103 62.100 0.006 0.000 1.349 30 T CB 0.000 68.876 68.868 0.013 0.000 0.612 30 T HN 0.000 8.173 8.240 -0.021 0.054 0.658