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 3g7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARIL 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 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 G N 3.793 112.592 108.800 -0.001 0.000 2.404 2 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 2 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 2 G C 0.931 175.831 174.900 -0.001 0.000 1.174 2 G CA 1.677 46.776 45.100 -0.001 0.000 0.780 2 G HN 0.065 8.354 8.290 -0.001 0.000 0.537 3 I N 0.940 121.510 120.570 -0.000 0.000 2.099 3 I HA -0.433 3.737 4.170 -0.000 0.000 0.239 3 I C 2.032 178.149 176.117 -0.000 0.000 1.066 3 I CA 1.963 63.263 61.300 -0.000 0.000 1.324 3 I CB -0.791 37.209 38.000 0.000 0.000 1.037 3 I HN -0.387 7.822 8.210 -0.000 0.000 0.401 4 V N -0.690 119.224 119.914 -0.000 0.000 2.278 4 V HA -0.621 3.499 4.120 -0.000 0.000 0.251 4 V C 1.998 178.091 176.094 -0.001 0.000 1.062 4 V CA 4.030 66.330 62.300 -0.000 0.000 1.038 4 V CB -0.610 31.212 31.823 -0.001 0.000 0.646 4 V HN -0.316 7.874 8.190 -0.000 0.000 0.447 5 Q N -3.585 116.214 119.800 -0.001 0.000 2.291 5 Q HA -0.271 4.068 4.340 -0.002 0.000 0.206 5 Q C 1.342 177.341 176.000 -0.001 0.000 0.976 5 Q CA 2.543 58.345 55.803 -0.002 0.000 0.875 5 Q CB -0.865 27.872 28.738 -0.002 0.000 0.927 5 Q HN -0.366 7.903 8.270 -0.001 0.000 0.450 6 Q N -1.093 118.707 119.800 -0.001 0.000 2.107 6 Q HA -0.161 4.179 4.340 -0.001 0.000 0.195 6 Q C 1.968 177.968 176.000 0.000 0.000 0.964 6 Q CA 2.505 58.308 55.803 -0.000 0.000 0.833 6 Q CB 0.433 29.171 28.738 -0.000 0.000 0.910 6 Q HN -0.216 7.885 8.270 -0.001 0.169 0.465 7 Q N -0.297 119.504 119.800 0.000 0.000 2.182 7 Q HA -0.505 3.836 4.340 0.001 0.000 0.213 7 Q C 2.355 178.355 176.000 0.001 0.000 1.000 7 Q CA 3.441 59.244 55.803 0.001 0.000 0.889 7 Q CB -0.463 28.275 28.738 0.001 0.000 0.932 7 Q HN 0.344 8.614 8.270 0.000 0.000 0.415 8 N N -1.304 117.396 118.700 -0.000 0.000 2.137 8 N HA -0.318 4.422 4.740 -0.000 0.000 0.190 8 N C 2.042 177.551 175.510 -0.001 0.000 1.017 8 N CA 3.061 56.110 53.050 -0.001 0.000 0.859 8 N CB -0.230 38.256 38.487 -0.002 0.000 1.002 8 N HN -0.381 8.012 8.380 -0.000 -0.013 0.428 9 N N -0.507 118.192 118.700 -0.001 0.000 2.396 9 N HA -0.170 4.569 4.740 -0.002 0.000 0.180 9 N C 2.460 177.971 175.510 0.001 0.000 1.028 9 N CA 2.515 55.565 53.050 -0.001 0.000 0.893 9 N CB -0.008 38.478 38.487 -0.001 0.000 0.967 9 N HN 0.373 8.604 8.380 -0.001 0.149 0.440 10 L N 0.263 121.487 121.223 0.002 0.000 2.049 10 L HA -0.214 4.128 4.340 0.003 0.000 0.203 10 L C 1.597 178.470 176.870 0.004 0.000 1.074 10 L CA 2.914 57.756 54.840 0.003 0.000 0.749 10 L CB -0.130 41.931 42.059 0.003 0.000 0.907 10 L HN -0.230 7.879 8.230 0.001 0.122 0.439 11 L N -1.121 120.103 121.223 0.003 0.000 2.021 11 L HA -0.461 3.882 4.340 0.005 0.000 0.215 11 L C 1.890 178.763 176.870 0.004 0.000 1.074 11 L CA 3.445 58.288 54.840 0.004 0.000 0.760 11 L CB -0.584 41.476 42.059 0.002 0.000 0.889 11 L HN 0.092 8.324 8.230 0.003 0.000 0.433 12 R N -2.247 118.254 120.500 0.002 0.000 2.073 12 R HA -0.386 3.954 4.340 -0.001 0.000 0.234 12 R C 2.287 178.589 176.300 0.003 0.000 1.134 12 R CA 3.632 59.732 56.100 -0.000 0.000 0.952 12 R CB -0.300 29.998 30.300 -0.003 0.000 0.850 12 R HN -0.255 7.911 8.270 0.001 0.104 0.433 13 A N -0.653 122.169 122.820 0.004 0.000 1.898 13 A HA -0.162 4.162 4.320 0.007 0.000 0.216 13 A C 2.376 179.968 177.584 0.012 0.000 1.181 13 A CA 2.719 54.761 52.037 0.007 0.000 0.620 13 A CB -0.834 18.169 19.000 0.006 0.000 0.819 13 A HN -0.704 7.361 8.150 0.004 0.087 0.442 14 I N -1.555 119.023 120.570 0.012 0.000 2.264 14 I HA -0.584 3.596 4.170 0.016 0.000 0.248 14 I C 1.990 178.120 176.117 0.022 0.000 1.111 14 I CA 4.252 65.561 61.300 0.015 0.000 1.382 14 I CB -0.177 37.830 38.000 0.012 0.000 1.060 14 I HN -0.096 8.120 8.210 0.009 0.000 0.418 15 E N -0.843 119.368 120.200 0.019 0.000 2.150 15 E HA -0.341 4.027 4.350 0.030 0.000 0.193 15 E C 2.028 178.653 176.600 0.041 0.000 0.985 15 E CA 3.323 59.738 56.400 0.026 0.000 0.814 15 E CB -0.430 29.278 29.700 0.014 0.000 0.752 15 E HN -0.441 7.927 8.360 0.014 0.000 0.466 16 A N -1.420 121.419 122.820 0.032 0.000 1.968 16 A HA -0.250 4.101 4.320 0.053 0.000 0.217 16 A C 2.041 179.662 177.584 0.063 0.000 1.169 16 A CA 2.821 54.884 52.037 0.044 0.000 0.638 16 A CB -0.584 18.428 19.000 0.021 0.000 0.812 16 A HN -0.683 7.371 8.150 0.021 0.108 0.446 17 Q N -1.216 118.611 119.800 0.044 0.000 2.123 17 Q HA -0.369 3.994 4.340 0.038 0.000 0.199 17 Q C 2.400 178.426 176.000 0.043 0.000 0.966 17 Q CA 2.968 58.794 55.803 0.038 0.000 0.845 17 Q CB -0.125 28.628 28.738 0.025 0.000 0.907 17 Q HN -0.215 7.986 8.270 0.034 0.089 0.439 18 Q N -0.268 119.561 119.800 0.049 0.000 2.096 18 Q HA -0.373 3.986 4.340 0.032 0.000 0.204 18 Q C 1.990 178.027 176.000 0.062 0.000 0.982 18 Q CA 2.945 58.776 55.803 0.048 0.000 0.850 18 Q CB -0.543 28.224 28.738 0.048 0.000 0.901 18 Q HN -0.106 8.191 8.270 0.046 0.000 0.422 19 H N -0.187 118.883 119.070 0.000 0.000 2.428 19 H HA -0.141 4.413 4.556 -0.003 0.000 0.296 19 H C 2.343 177.668 175.328 -0.005 0.000 1.062 19 H CA 3.184 59.229 56.048 -0.005 0.000 1.350 19 H CB 0.672 30.426 29.762 -0.014 0.000 1.403 19 H HN -0.680 7.709 8.280 0.181 0.000 0.533 20 L N -0.064 121.182 121.223 0.039 0.000 2.156 20 L HA -0.246 4.079 4.340 -0.026 0.000 0.208 20 L C 1.571 178.421 176.870 -0.032 0.000 1.095 20 L CA 2.534 57.371 54.840 -0.005 0.000 0.770 20 L CB -0.017 42.062 42.059 0.035 0.000 0.914 20 L HN -0.504 7.706 8.230 0.093 0.076 0.439 21 L N -1.694 119.520 121.223 -0.016 0.000 2.093 21 L HA -0.338 4.002 4.340 -0.000 0.000 0.208 21 L C 2.609 179.468 176.870 -0.020 0.000 1.085 21 L CA 2.994 57.829 54.840 -0.008 0.000 0.755 21 L CB -0.248 41.813 42.059 0.004 0.000 0.904 21 L HN 0.482 8.608 8.230 -0.001 0.104 0.435 22 Q N -2.041 117.725 119.800 -0.057 0.000 2.123 22 Q HA -0.262 4.071 4.340 -0.013 0.000 0.199 22 Q C 2.724 178.691 176.000 -0.056 0.000 0.966 22 Q CA 2.017 57.784 55.803 -0.060 0.000 0.845 22 Q CB -0.625 28.051 28.738 -0.104 0.000 0.907 22 Q HN -0.584 7.641 8.270 -0.074 0.000 0.439 23 L N -1.551 119.584 121.223 -0.147 0.000 2.083 23 L HA -0.282 3.999 4.340 -0.098 0.000 0.209 23 L C 1.992 178.896 176.870 0.057 0.000 1.083 23 L CA 2.992 57.775 54.840 -0.095 0.000 0.752 23 L CB -0.451 41.507 42.059 -0.168 0.000 0.899 23 L HN -0.308 7.789 8.230 -0.221 0.000 0.433 24 T N -0.905 113.671 114.554 0.037 0.000 2.777 24 T HA -0.371 4.027 4.350 0.080 0.000 0.266 24 T C 2.156 176.912 174.700 0.093 0.000 1.040 24 T CA 4.129 66.268 62.100 0.065 0.000 1.141 24 T CB -0.566 68.323 68.868 0.036 0.000 0.868 24 T HN -0.518 7.725 8.240 0.006 0.000 0.444 25 V N 2.283 122.243 119.914 0.076 0.000 2.332 25 V HA -0.535 3.610 4.120 0.041 0.000 0.248 25 V C 1.222 177.380 176.094 0.107 0.000 1.055 25 V CA 4.017 66.359 62.300 0.069 0.000 1.038 25 V CB -0.460 31.394 31.823 0.051 0.000 0.651 25 V HN -0.813 7.410 8.190 0.055 0.000 0.450 26 W N 0.810 122.085 121.300 -0.042 0.000 2.317 26 W HA -0.406 4.236 4.660 -0.030 0.000 0.318 26 W C 1.785 178.289 176.519 -0.026 0.000 1.227 26 W CA 4.303 61.627 57.345 -0.035 0.000 1.269 26 W CB -0.335 29.098 29.460 -0.045 0.000 1.155 26 W HN -0.177 8.183 8.180 0.299 0.000 0.484 27 G N -2.141 106.886 108.800 0.378 0.000 2.476 27 G HA2 -0.539 3.527 3.960 0.177 0.000 0.218 27 G HA3 -0.539 3.558 3.960 0.228 0.000 0.218 27 G C 1.209 176.087 174.900 -0.036 0.000 1.164 27 G CA 2.111 47.321 45.100 0.183 0.000 0.768 27 G HN -0.615 7.961 8.290 0.477 0.000 0.560 28 I N 1.973 122.537 120.570 -0.009 0.000 2.127 28 I HA -0.624 3.524 4.170 -0.036 0.000 0.241 28 I C 1.775 177.828 176.117 -0.106 0.000 1.075 28 I CA 3.815 65.089 61.300 -0.043 0.000 1.334 28 I CB -0.228 37.761 38.000 -0.018 0.000 1.040 28 I HN -0.379 7.852 8.210 0.036 0.000 0.405 29 K N -0.980 119.333 120.400 -0.146 0.000 2.152 29 K HA -0.438 3.798 4.320 -0.140 0.000 0.206 29 K C 2.852 179.284 176.600 -0.279 0.000 1.048 29 K CA 3.629 59.798 56.287 -0.197 0.000 0.933 29 K CB -0.469 31.905 32.500 -0.210 0.000 0.721 29 K HN -0.063 8.115 8.250 -0.121 0.000 0.447 30 Q N -0.759 118.789 119.800 -0.421 0.000 2.167 30 Q HA -0.202 3.896 4.340 -0.404 0.000 0.202 30 Q C 2.610 178.475 176.000 -0.224 0.000 0.970 30 Q CA 2.640 58.191 55.803 -0.419 0.000 0.855 30 Q CB -0.486 27.883 28.738 -0.615 0.000 0.911 30 Q HN -0.339 7.552 8.270 -0.491 0.085 0.438 31 L N -0.813 120.312 121.223 -0.163 0.000 2.131 31 L HA -0.308 3.980 4.340 -0.087 0.000 0.206 31 L C 1.826 178.646 176.870 -0.083 0.000 1.087 31 L CA 2.807 57.590 54.840 -0.096 0.000 0.767 31 L CB -0.446 41.576 42.059 -0.062 0.000 0.917 31 L HN -0.290 7.732 8.230 -0.166 0.108 0.441 32 Q N 0.152 119.899 119.800 -0.090 0.000 2.045 32 Q HA -0.345 3.960 4.340 -0.057 0.000 0.206 32 Q C 1.827 177.783 176.000 -0.074 0.000 0.991 32 Q CA 2.749 58.508 55.803 -0.072 0.000 0.851 32 Q CB -0.616 28.079 28.738 -0.072 0.000 0.911 32 Q HN 0.247 8.457 8.270 -0.101 0.000 0.418 33 A N -1.186 121.576 122.820 -0.097 0.000 1.877 33 A HA -0.270 4.006 4.320 -0.072 0.000 0.216 33 A C 2.224 179.765 177.584 -0.073 0.000 1.186 33 A CA 2.112 54.096 52.037 -0.088 0.000 0.620 33 A CB -0.337 18.595 19.000 -0.113 0.000 0.822 33 A HN -0.207 7.870 8.150 -0.122 0.000 0.443 34 R N -1.809 118.643 120.500 -0.080 0.000 2.070 34 R HA -0.206 4.102 4.340 -0.053 0.000 0.233 34 R C 2.012 178.286 176.300 -0.044 0.000 1.137 34 R CA 2.117 58.181 56.100 -0.059 0.000 0.945 34 R CB -0.091 30.173 30.300 -0.060 0.000 0.845 34 R HN -0.607 7.603 8.270 -0.099 0.000 0.430 35 I N -3.413 117.130 120.570 -0.045 0.000 3.525 35 I HA 0.132 4.285 4.170 -0.029 0.000 0.311 35 I C -1.884 174.213 176.117 -0.033 0.000 1.329 35 I CA -0.511 60.769 61.300 -0.034 0.000 1.382 35 I CB -1.663 36.319 38.000 -0.030 0.000 1.328 35 I HN -0.312 7.867 8.210 -0.052 0.000 0.493 36 L N 0.000 121.203 121.223 -0.034 0.000 2.949 36 L HA 0.000 4.325 4.340 -0.026 0.000 0.249 36 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 36 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 36 L HN 0.000 8.127 8.230 -0.036 0.081 0.502