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 1r7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGSWLRDIWD WICEVLSDFK TWLKAKLMPQ L 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 4.493 4.470 0.038 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.224 58.200 0.039 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 G N 1.164 109.999 108.800 0.058 0.000 2.454 2 G HA2 -0.030 3.983 3.960 0.088 0.000 0.214 2 G HA3 -0.030 3.972 3.960 0.070 0.000 0.214 2 G C -0.674 174.293 174.900 0.112 0.000 1.217 2 G CA 0.504 45.653 45.100 0.083 0.000 0.799 2 G HN 0.605 8.927 8.290 0.053 0.000 0.538 3 S N -2.067 113.666 115.700 0.055 0.000 3.473 3 S HA -0.225 4.231 4.470 -0.023 0.000 0.339 3 S C -0.668 173.910 174.600 -0.036 0.000 1.148 3 S CA 1.314 59.514 58.200 0.000 0.000 0.969 3 S CB -0.326 62.873 63.200 -0.001 0.000 0.936 3 S HN 0.219 8.555 8.310 0.043 0.000 0.530 4 W N -1.263 119.953 121.300 -0.140 0.000 3.638 4 W HA 0.173 4.761 4.660 -0.120 0.000 0.226 4 W C 0.334 176.674 176.519 -0.299 0.000 1.065 4 W CA 0.822 58.070 57.345 -0.161 0.000 1.751 4 W CB 0.194 29.582 29.460 -0.120 0.000 0.873 4 W HN -0.431 7.782 8.180 0.113 0.035 0.786 5 L N 0.045 121.185 121.223 -0.138 0.000 2.079 5 L HA -0.376 3.638 4.340 -0.542 0.000 0.210 5 L C 1.615 177.663 176.870 -1.370 0.000 1.081 5 L CA 3.904 58.278 54.840 -0.775 0.000 0.752 5 L CB -0.613 40.932 42.059 -0.856 0.000 0.896 5 L HN -0.193 8.008 8.230 -0.048 0.000 0.433 6 R N -2.125 117.883 120.500 -0.821 0.000 2.091 6 R HA -0.366 3.988 4.340 0.024 0.000 0.238 6 R C 2.487 178.701 176.300 -0.144 0.000 1.136 6 R CA 3.892 59.817 56.100 -0.293 0.000 0.959 6 R CB -0.834 29.441 30.300 -0.042 0.000 0.856 6 R HN 0.207 8.154 8.270 -0.521 0.011 0.437 7 D N -0.725 119.556 120.400 -0.199 0.000 2.144 7 D HA -0.183 4.425 4.640 -0.054 0.000 0.200 7 D C 2.021 178.359 176.300 0.063 0.000 0.978 7 D CA 3.603 57.532 54.000 -0.118 0.000 0.833 7 D CB -0.153 40.438 40.800 -0.348 0.000 0.961 7 D HN -0.742 7.380 8.370 -0.261 0.091 0.470 8 I N 0.219 120.798 120.570 0.015 0.000 2.226 8 I HA -0.507 4.119 4.170 0.759 0.000 0.245 8 I C 1.762 177.891 176.117 0.021 0.000 1.100 8 I CA 4.005 65.447 61.300 0.236 0.000 1.374 8 I CB -0.063 37.979 38.000 0.070 0.000 1.057 8 I HN -0.450 7.583 8.210 -0.151 0.087 0.413 9 W N -2.220 119.092 121.300 0.019 0.000 2.374 9 W HA -0.302 4.260 4.660 -0.162 0.000 0.288 9 W C 2.530 179.001 176.519 -0.081 0.000 1.218 9 W CA 1.181 58.478 57.345 -0.081 0.000 1.245 9 W CB -1.509 27.937 29.460 -0.023 0.000 1.126 9 W HN 0.159 8.096 8.180 -0.404 0.000 0.545 10 D N 0.375 120.901 120.400 0.210 0.000 2.104 10 D HA -0.308 4.418 4.640 0.143 0.000 0.194 10 D C 2.240 178.639 176.300 0.164 0.000 0.994 10 D CA 4.140 58.238 54.000 0.163 0.000 0.830 10 D CB 0.287 41.177 40.800 0.149 0.000 0.959 10 D HN -0.412 7.956 8.370 0.203 0.124 0.452 11 W N -3.481 117.856 121.300 0.061 0.000 2.704 11 W HA 0.147 4.832 4.660 0.042 0.000 0.266 11 W C 0.971 177.531 176.519 0.070 0.000 1.266 11 W CA 0.882 58.257 57.345 0.049 0.000 1.377 11 W CB 0.400 29.875 29.460 0.026 0.000 1.082 11 W HN -0.756 7.649 8.180 0.375 0.000 0.608 12 I N 2.801 122.714 120.570 -1.095 0.000 2.163 12 I HA -0.412 2.838 4.170 -1.534 0.000 0.240 12 I C 1.984 177.865 176.117 -0.394 0.000 1.081 12 I CA 3.349 64.022 61.300 -1.045 0.000 1.353 12 I CB -1.281 36.276 38.000 -0.740 0.000 1.054 12 I HN 0.511 8.152 8.210 -0.948 0.000 0.407 13 C N -1.191 117.995 119.300 -0.190 0.000 2.425 13 C HA -0.467 3.941 4.460 -0.086 0.000 0.277 13 C C 1.575 176.543 174.990 -0.037 0.000 1.280 13 C CA 4.653 63.623 59.018 -0.080 0.000 1.744 13 C CB -0.135 27.589 27.740 -0.027 0.000 1.989 13 C HN -0.105 7.927 8.230 -0.150 0.107 0.491 14 E N 0.715 120.909 120.200 -0.010 0.000 2.031 14 E HA -0.349 4.030 4.350 0.047 0.000 0.193 14 E C 2.245 178.879 176.600 0.055 0.000 0.994 14 E CA 3.334 59.762 56.400 0.046 0.000 0.800 14 E CB -0.094 29.661 29.700 0.093 0.000 0.752 14 E HN -0.687 7.662 8.360 -0.019 0.000 0.447 15 V N 0.102 120.044 119.914 0.046 0.000 2.407 15 V HA -0.442 3.750 4.120 0.119 0.000 0.248 15 V C 1.974 178.102 176.094 0.057 0.000 1.055 15 V CA 3.904 66.249 62.300 0.076 0.000 1.049 15 V CB 0.052 31.930 31.823 0.093 0.000 0.662 15 V HN -0.198 8.002 8.190 0.016 0.000 0.455 16 L N -0.570 120.643 121.223 -0.017 0.000 2.056 16 L HA -0.443 3.911 4.340 0.022 0.000 0.207 16 L C 1.669 178.600 176.870 0.102 0.000 1.078 16 L CA 3.387 58.238 54.840 0.018 0.000 0.749 16 L CB -0.153 41.873 42.059 -0.055 0.000 0.901 16 L HN 0.206 8.384 8.230 -0.086 0.000 0.433 17 S N -0.435 115.307 115.700 0.070 0.000 2.368 17 S HA -0.447 4.069 4.470 0.077 0.000 0.225 17 S C 1.480 176.151 174.600 0.118 0.000 1.030 17 S CA 4.853 63.102 58.200 0.081 0.000 0.999 17 S CB -0.119 63.113 63.200 0.052 0.000 0.844 17 S HN 0.220 8.444 8.310 0.036 0.108 0.459 18 D N 2.020 122.496 120.400 0.127 0.000 2.123 18 D HA -0.284 4.420 4.640 0.108 0.000 0.196 18 D C 1.635 178.048 176.300 0.189 0.000 0.992 18 D CA 3.359 57.440 54.000 0.135 0.000 0.833 18 D CB 0.060 40.934 40.800 0.122 0.000 0.954 18 D HN -0.596 7.841 8.370 0.112 0.000 0.455 19 F N -0.013 119.984 119.950 0.079 0.000 2.234 19 F HA -0.325 4.288 4.527 0.143 0.000 0.299 19 F C 1.407 177.345 175.800 0.231 0.000 1.087 19 F CA 3.314 61.396 58.000 0.136 0.000 1.340 19 F CB 0.436 39.467 39.000 0.051 0.000 1.031 19 F HN -0.608 7.895 8.300 0.338 0.000 0.500 20 K N -0.329 120.258 120.400 0.313 0.000 2.063 20 K HA -0.406 4.058 4.320 0.240 0.000 0.208 20 K C 2.329 179.000 176.600 0.118 0.000 1.048 20 K CA 4.073 60.482 56.287 0.203 0.000 0.928 20 K CB -0.137 32.446 32.500 0.139 0.000 0.713 20 K HN -0.001 8.319 8.250 0.293 0.106 0.442 21 T N 1.290 115.908 114.554 0.107 0.000 2.746 21 T HA -0.322 4.046 4.350 0.031 0.000 0.267 21 T C 1.686 176.412 174.700 0.044 0.000 1.039 21 T CA 4.181 66.317 62.100 0.061 0.000 1.142 21 T CB -0.627 68.283 68.868 0.070 0.000 0.866 21 T HN -0.360 7.956 8.240 0.127 0.000 0.444 22 W N 2.709 123.919 121.300 -0.150 0.000 2.358 22 W HA -0.313 4.250 4.660 -0.163 0.000 0.303 22 W C 1.492 177.866 176.519 -0.242 0.000 1.208 22 W CA 4.067 61.272 57.345 -0.233 0.000 1.274 22 W CB -0.144 29.074 29.460 -0.404 0.000 1.138 22 W HN -0.530 7.703 8.180 0.208 0.071 0.515 23 L N -1.577 119.556 121.223 -0.150 0.000 2.044 23 L HA -0.451 3.460 4.340 -0.715 0.000 0.205 23 L C 2.556 179.283 176.870 -0.238 0.000 1.075 23 L CA 2.953 57.617 54.840 -0.294 0.000 0.747 23 L CB 0.022 42.134 42.059 0.089 0.000 0.903 23 L HN 0.346 8.528 8.230 0.096 0.106 0.435 24 K N -1.115 119.220 120.400 -0.109 0.000 2.147 24 K HA -0.316 3.958 4.320 -0.075 0.000 0.205 24 K C 2.567 179.087 176.600 -0.133 0.000 1.049 24 K CA 2.855 59.089 56.287 -0.088 0.000 0.936 24 K CB -0.125 32.355 32.500 -0.033 0.000 0.722 24 K HN 0.314 8.427 8.250 -0.042 0.112 0.446 25 A N -2.238 120.476 122.820 -0.176 0.000 1.972 25 A HA -0.131 4.117 4.320 -0.119 0.000 0.219 25 A C 0.459 177.910 177.584 -0.222 0.000 1.169 25 A CA 2.675 54.605 52.037 -0.178 0.000 0.635 25 A CB -0.218 18.668 19.000 -0.190 0.000 0.810 25 A HN -0.093 7.928 8.150 -0.182 0.020 0.446 26 K N -3.924 116.279 120.400 -0.328 0.000 2.440 26 K HA 0.074 4.258 4.320 -0.227 0.000 0.206 26 K C -0.410 176.053 176.600 -0.227 0.000 1.025 26 K CA -0.202 55.904 56.287 -0.302 0.000 1.135 26 K CB 0.232 32.451 32.500 -0.468 0.000 0.856 26 K HN -0.575 7.310 8.250 -0.418 0.114 0.502 27 L N 0.019 121.133 121.223 -0.181 0.000 3.168 27 L HA 0.132 4.405 4.340 -0.112 0.000 0.277 27 L C -1.523 175.299 176.870 -0.080 0.000 1.308 27 L CA 0.430 55.199 54.840 -0.118 0.000 0.976 27 L CB 1.169 43.165 42.059 -0.105 0.000 1.383 27 L HN -0.703 7.231 8.230 -0.182 0.186 0.572 28 M N -0.135 119.418 119.600 -0.079 0.000 2.693 28 M HA 0.334 4.786 4.480 -0.046 0.000 0.224 28 M C -1.677 174.594 176.300 -0.049 0.000 1.149 28 M CA -1.818 53.448 55.300 -0.056 0.000 0.622 28 M CB -0.480 32.087 32.600 -0.056 0.000 1.443 28 M HN -0.164 8.013 8.290 -0.094 0.056 0.431 29 P HA 0.007 4.403 4.420 -0.041 0.000 0.215 29 P C -0.456 176.827 177.300 -0.029 0.000 1.157 29 P CA 0.502 63.580 63.100 -0.037 0.000 0.856 29 P CB 0.535 32.215 31.700 -0.034 0.000 0.786 30 Q N -1.632 118.152 119.800 -0.026 0.000 2.274 30 Q HA 0.252 4.580 4.340 -0.020 0.000 0.268 30 Q C -1.082 174.906 176.000 -0.019 0.000 1.015 30 Q CA -0.229 55.562 55.803 -0.020 0.000 0.775 30 Q CB 1.657 30.385 28.738 -0.017 0.000 1.256 30 Q HN -0.032 8.222 8.270 -0.027 0.000 0.442 31 L N 0.000 121.212 121.223 -0.018 0.000 2.949 31 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 31 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 31 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 31 L HN 0.000 8.219 8.230 -0.018 0.000 0.502