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 3g9r_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELDKWASLWN WFNITNWLWY IKIEELKSKI KRIENEIKRI KK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.677 176.600 0.129 0.000 1.382 1 E CA 0.000 56.446 56.400 0.077 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 L N 2.762 124.049 121.223 0.106 0.000 2.093 2 L HA -0.155 4.265 4.340 0.133 0.000 0.208 2 L C 2.292 179.310 176.870 0.246 0.000 1.085 2 L CA 1.981 56.914 54.840 0.156 0.000 0.755 2 L CB -0.410 41.696 42.059 0.077 0.000 0.904 2 L HN 0.361 nan 8.230 nan 0.000 0.435 3 D N -0.056 120.441 120.400 0.161 0.000 2.178 3 D HA -0.223 4.496 4.640 0.133 0.000 0.201 3 D C 1.705 178.097 176.300 0.152 0.000 0.980 3 D CA 1.231 55.320 54.000 0.149 0.000 0.842 3 D CB -0.219 40.639 40.800 0.096 0.000 0.948 3 D HN 0.234 nan 8.370 nan 0.000 0.472 4 K N -0.101 120.386 120.400 0.146 0.000 2.103 4 K HA -0.101 4.299 4.320 0.133 0.000 0.204 4 K C 2.066 178.742 176.600 0.126 0.000 1.052 4 K CA 0.521 56.874 56.287 0.111 0.000 0.945 4 K CB -0.767 31.788 32.500 0.093 0.000 0.722 4 K HN 0.319 nan 8.250 nan 0.000 0.443 5 W N 2.167 123.501 121.300 0.056 0.000 2.335 5 W HA -0.258 4.492 4.660 0.151 0.000 0.311 5 W C 2.267 178.875 176.519 0.148 0.000 1.213 5 W CA 2.788 60.177 57.345 0.073 0.000 1.274 5 W CB -0.297 29.178 29.460 0.026 0.000 1.148 5 W HN 0.135 nan 8.180 nan 0.000 0.498 6 A N -0.418 122.563 122.820 0.269 0.000 1.902 6 A HA -0.183 4.217 4.320 0.133 0.000 0.217 6 A C 2.019 179.642 177.584 0.065 0.000 1.181 6 A CA 2.179 54.326 52.037 0.183 0.000 0.623 6 A CB -1.224 17.965 19.000 0.314 0.000 0.818 6 A HN 0.278 nan 8.150 nan 0.000 0.443 7 S N -0.102 115.638 115.700 0.068 0.000 2.370 7 S HA -0.097 4.453 4.470 0.133 0.000 0.226 7 S C 1.805 176.443 174.600 0.064 0.000 1.033 7 S CA 1.465 59.705 58.200 0.066 0.000 1.011 7 S CB -0.406 62.825 63.200 0.053 0.000 0.852 7 S HN 0.506 nan 8.310 nan 0.000 0.457 8 L N 0.068 121.283 121.223 -0.014 0.000 2.156 8 L HA -0.037 4.383 4.340 0.133 0.000 0.208 8 L C 2.325 179.270 176.870 0.124 0.000 1.095 8 L CA 0.916 55.761 54.840 0.008 0.000 0.770 8 L CB -0.320 41.679 42.059 -0.099 0.000 0.914 8 L HN 0.572 nan 8.230 nan 0.000 0.439 9 W N 1.417 122.531 121.300 -0.310 0.000 2.381 9 W HA -0.269 4.465 4.660 0.123 0.000 0.301 9 W C 2.188 178.708 176.519 0.001 0.000 1.205 9 W CA 1.753 58.950 57.345 -0.246 0.000 1.285 9 W CB -0.078 28.930 29.460 -0.754 0.000 1.133 9 W HN 0.273 nan 8.180 nan 0.000 0.521 10 N N -0.021 118.656 118.700 -0.039 0.000 2.142 10 N HA -0.267 4.553 4.740 0.133 0.000 0.186 10 N C 1.657 177.149 175.510 -0.030 0.000 1.023 10 N CA 2.264 55.233 53.050 -0.135 0.000 0.852 10 N CB -1.285 37.190 38.487 -0.019 0.000 0.998 10 N HN 0.322 nan 8.380 nan 0.000 0.424 11 W N -0.101 121.161 121.300 -0.063 0.000 2.381 11 W HA -0.108 4.589 4.660 0.062 0.000 0.301 11 W C 1.888 178.418 176.519 0.019 0.000 1.205 11 W CA 1.075 58.411 57.345 -0.015 0.000 1.285 11 W CB -0.555 28.920 29.460 0.026 0.000 1.133 11 W HN 0.121 nan 8.180 nan 0.000 0.521 12 F N 2.229 122.350 119.950 0.284 0.000 2.102 12 F HA -0.223 4.376 4.527 0.119 0.000 0.298 12 F C 2.046 177.762 175.800 -0.140 0.000 1.105 12 F CA 2.305 60.390 58.000 0.142 0.000 1.239 12 F CB -1.119 38.007 39.000 0.211 0.000 0.991 12 F HN -0.172 nan 8.300 nan 0.000 0.474 13 N N 1.126 119.400 118.700 -0.711 0.000 2.188 13 N HA -0.148 4.672 4.740 0.133 0.000 0.184 13 N C 2.139 177.389 175.510 -0.433 0.000 1.018 13 N CA 1.843 54.427 53.050 -0.777 0.000 0.858 13 N CB -0.413 37.607 38.487 -0.778 0.000 0.989 13 N HN 0.396 nan 8.380 nan 0.000 0.426 14 I N 1.155 121.523 120.570 -0.336 0.000 2.179 14 I HA -0.248 4.002 4.170 0.133 0.000 0.242 14 I C 2.433 178.411 176.117 -0.232 0.000 1.088 14 I CA 1.489 62.661 61.300 -0.213 0.000 1.357 14 I CB -0.683 37.192 38.000 -0.209 0.000 1.051 14 I HN 0.247 nan 8.210 nan 0.000 0.409 15 T N -1.515 112.762 114.554 -0.461 0.000 2.821 15 T HA -0.179 4.251 4.350 0.133 0.000 0.267 15 T C 1.607 176.171 174.700 -0.226 0.000 1.046 15 T CA 1.640 63.424 62.100 -0.528 0.000 1.139 15 T CB -0.765 67.578 68.868 -0.874 0.000 0.871 15 T HN 0.304 nan 8.240 nan 0.000 0.454 16 N N 0.164 118.762 118.700 -0.170 0.000 2.120 16 N HA -0.142 4.678 4.740 0.133 0.000 0.188 16 N C 1.539 177.080 175.510 0.052 0.000 1.024 16 N CA 1.443 54.469 53.050 -0.040 0.000 0.852 16 N CB -0.625 37.648 38.487 -0.357 0.000 1.003 16 N HN 0.594 nan 8.380 nan 0.000 0.424 17 W N 1.034 122.212 121.300 -0.203 0.000 2.335 17 W HA -0.071 4.664 4.660 0.125 0.000 0.311 17 W C 1.770 178.260 176.519 -0.048 0.000 1.213 17 W CA 1.392 58.674 57.345 -0.105 0.000 1.274 17 W CB -0.546 28.812 29.460 -0.170 0.000 1.148 17 W HN 0.108 nan 8.180 nan 0.000 0.498 18 L N -1.099 119.973 121.223 -0.253 0.000 2.079 18 L HA -0.223 4.196 4.340 0.133 0.000 0.210 18 L C 2.260 178.840 176.870 -0.483 0.000 1.081 18 L CA 1.767 56.272 54.840 -0.557 0.000 0.752 18 L CB -1.000 40.734 42.059 -0.541 0.000 0.896 18 L HN 0.103 nan 8.230 nan 0.000 0.433 19 W N -1.541 119.644 121.300 -0.192 0.000 2.418 19 W HA -0.222 4.494 4.660 0.092 0.000 0.292 19 W C 2.583 179.027 176.519 -0.124 0.000 1.213 19 W CA 0.318 57.582 57.345 -0.135 0.000 1.283 19 W CB -0.365 29.053 29.460 -0.070 0.000 1.119 19 W HN 0.073 nan 8.180 nan 0.000 0.542 20 Y N 1.332 121.627 120.300 -0.008 0.000 2.053 20 Y HA -0.343 4.284 4.550 0.129 0.000 0.277 20 Y C 2.225 178.021 175.900 -0.173 0.000 1.159 20 Y CA 1.823 59.873 58.100 -0.083 0.000 1.125 20 Y CB -0.910 37.493 38.460 -0.094 0.000 0.969 20 Y HN -0.219 nan 8.280 nan 0.000 0.492 21 I N 0.655 120.919 120.570 -0.509 0.000 2.113 21 I HA -0.370 3.880 4.170 0.133 0.000 0.242 21 I C 2.325 178.219 176.117 -0.371 0.000 1.064 21 I CA 1.686 62.662 61.300 -0.541 0.000 1.320 21 I CB -1.435 36.175 38.000 -0.651 0.000 1.028 21 I HN 0.264 nan 8.210 nan 0.000 0.406 22 K N 0.552 120.794 120.400 -0.263 0.000 2.020 22 K HA -0.169 4.230 4.320 0.133 0.000 0.212 22 K C 2.014 178.565 176.600 -0.083 0.000 1.050 22 K CA 1.347 57.564 56.287 -0.117 0.000 0.929 22 K CB -0.668 31.846 32.500 0.024 0.000 0.714 22 K HN 0.240 nan 8.250 nan 0.000 0.443 23 I N 1.890 122.421 120.570 -0.066 0.000 2.394 23 I HA -0.168 4.082 4.170 0.133 0.000 0.251 23 I C 2.132 178.159 176.117 -0.150 0.000 1.136 23 I CA 1.119 62.374 61.300 -0.074 0.000 1.425 23 I CB -0.995 36.986 38.000 -0.032 0.000 1.079 23 I HN 0.172 nan 8.210 nan 0.000 0.425 24 E N 0.896 120.927 120.200 -0.282 0.000 2.072 24 E HA -0.196 4.234 4.350 0.133 0.000 0.191 24 E C 2.046 178.537 176.600 -0.180 0.000 0.985 24 E CA 0.980 57.208 56.400 -0.288 0.000 0.801 24 E CB -0.094 29.327 29.700 -0.465 0.000 0.750 24 E HN 0.587 nan 8.360 nan 0.000 0.452 25 E N 0.776 120.873 120.200 -0.171 0.000 2.085 25 E HA -0.153 4.277 4.350 0.133 0.000 0.194 25 E C 2.367 178.918 176.600 -0.082 0.000 0.994 25 E CA 0.809 57.139 56.400 -0.116 0.000 0.801 25 E CB -0.210 29.423 29.700 -0.112 0.000 0.743 25 E HN 0.221 nan 8.360 nan 0.000 0.453 26 L N 0.816 121.994 121.223 -0.074 0.000 2.083 26 L HA -0.174 4.246 4.340 0.133 0.000 0.209 26 L C 2.502 179.344 176.870 -0.047 0.000 1.083 26 L CA 1.231 56.041 54.840 -0.050 0.000 0.752 26 L CB -0.419 41.618 42.059 -0.036 0.000 0.899 26 L HN 0.065 nan 8.230 nan 0.000 0.433 27 K N -0.136 120.230 120.400 -0.056 0.000 2.057 27 K HA -0.118 4.282 4.320 0.133 0.000 0.207 27 K C 2.345 178.920 176.600 -0.041 0.000 1.049 27 K CA 1.461 57.721 56.287 -0.045 0.000 0.931 27 K CB -0.012 32.456 32.500 -0.052 0.000 0.714 27 K HN 0.117 nan 8.250 nan 0.000 0.440 28 S N 0.961 116.631 115.700 -0.051 0.000 2.365 28 S HA -0.176 4.374 4.470 0.133 0.000 0.225 28 S C 1.674 176.254 174.600 -0.034 0.000 1.039 28 S CA 1.444 59.619 58.200 -0.043 0.000 1.033 28 S CB -0.126 63.043 63.200 -0.051 0.000 0.887 28 S HN 0.287 nan 8.310 nan 0.000 0.447 29 K N 0.476 120.854 120.400 -0.036 0.000 2.097 29 K HA 0.017 4.417 4.320 0.133 0.000 0.205 29 K C 1.948 178.534 176.600 -0.023 0.000 1.050 29 K CA 0.951 57.220 56.287 -0.029 0.000 0.938 29 K CB -0.207 32.276 32.500 -0.029 0.000 0.718 29 K HN 0.292 nan 8.250 nan 0.000 0.442 30 I N 1.669 122.224 120.570 -0.024 0.000 2.252 30 I HA -0.224 4.026 4.170 0.133 0.000 0.245 30 I C 1.961 178.068 176.117 -0.017 0.000 1.102 30 I CA 1.450 62.738 61.300 -0.019 0.000 1.385 30 I CB -0.866 37.123 38.000 -0.019 0.000 1.064 30 I HN 0.152 nan 8.210 nan 0.000 0.414 31 K N 0.651 121.040 120.400 -0.018 0.000 2.063 31 K HA -0.157 4.243 4.320 0.133 0.000 0.208 31 K C 2.281 178.873 176.600 -0.014 0.000 1.048 31 K CA 1.217 57.495 56.287 -0.015 0.000 0.928 31 K CB -0.174 32.317 32.500 -0.015 0.000 0.713 31 K HN 0.282 nan 8.250 nan 0.000 0.442 32 R N 0.688 121.179 120.500 -0.016 0.000 2.083 32 R HA -0.112 4.308 4.340 0.133 0.000 0.237 32 R C 2.389 178.682 176.300 -0.012 0.000 1.137 32 R CA 1.411 57.503 56.100 -0.014 0.000 0.951 32 R CB -0.429 29.862 30.300 -0.016 0.000 0.851 32 R HN 0.210 nan 8.270 nan 0.000 0.434 33 I N 0.739 121.301 120.570 -0.013 0.000 2.179 33 I HA -0.278 3.972 4.170 0.133 0.000 0.242 33 I C 2.100 178.211 176.117 -0.009 0.000 1.088 33 I CA 1.538 62.832 61.300 -0.011 0.000 1.357 33 I CB -0.265 37.728 38.000 -0.012 0.000 1.051 33 I HN 0.235 nan 8.210 nan 0.000 0.409 34 E N 0.578 120.773 120.200 -0.010 0.000 2.110 34 E HA -0.198 4.232 4.350 0.133 0.000 0.193 34 E C 1.900 178.496 176.600 -0.007 0.000 0.988 34 E CA 1.058 57.453 56.400 -0.008 0.000 0.804 34 E CB -0.092 29.604 29.700 -0.008 0.000 0.745 34 E HN 0.444 nan 8.360 nan 0.000 0.458 35 N N 0.824 119.519 118.700 -0.007 0.000 2.142 35 N HA -0.172 4.648 4.740 0.133 0.000 0.186 35 N C 1.768 177.274 175.510 -0.006 0.000 1.023 35 N CA 1.027 54.073 53.050 -0.007 0.000 0.852 35 N CB -0.217 38.266 38.487 -0.007 0.000 0.998 35 N HN 0.122 nan 8.380 nan 0.000 0.424 36 E N 1.277 121.473 120.200 -0.007 0.000 2.058 36 E HA -0.056 4.374 4.350 0.133 0.000 0.194 36 E C 1.941 178.538 176.600 -0.006 0.000 0.997 36 E CA 0.974 57.370 56.400 -0.007 0.000 0.801 36 E CB -0.400 29.295 29.700 -0.007 0.000 0.746 36 E HN 0.342 nan 8.360 nan 0.000 0.450 37 I N 0.470 121.037 120.570 -0.006 0.000 2.151 37 I HA -0.335 3.915 4.170 0.133 0.000 0.243 37 I C 2.337 178.452 176.117 -0.005 0.000 1.080 37 I CA 1.654 62.951 61.300 -0.005 0.000 1.339 37 I CB -0.332 37.665 38.000 -0.005 0.000 1.039 37 I HN 0.097 nan 8.210 nan 0.000 0.409 38 K N 0.154 120.551 120.400 -0.004 0.000 2.152 38 K HA -0.209 4.190 4.320 0.133 0.000 0.206 38 K C 2.279 178.877 176.600 -0.004 0.000 1.048 38 K CA 1.146 57.430 56.287 -0.004 0.000 0.933 38 K CB -0.218 32.280 32.500 -0.004 0.000 0.721 38 K HN 0.260 nan 8.250 nan 0.000 0.447 39 R N 1.089 121.587 120.500 -0.004 0.000 2.066 39 R HA -0.055 4.365 4.340 0.133 0.000 0.232 39 R C 2.206 178.504 176.300 -0.003 0.000 1.131 39 R CA 1.226 57.324 56.100 -0.004 0.000 0.955 39 R CB -0.183 30.114 30.300 -0.004 0.000 0.851 39 R HN 0.129 nan 8.270 nan 0.000 0.432 40 I N 0.923 121.491 120.570 -0.004 0.000 2.286 40 I HA -0.272 3.978 4.170 0.133 0.000 0.248 40 I C 2.107 178.222 176.117 -0.003 0.000 1.115 40 I CA 1.473 62.771 61.300 -0.004 0.000 1.392 40 I CB -0.064 37.933 38.000 -0.004 0.000 1.065 40 I HN 0.147 nan 8.210 nan 0.000 0.418 41 K N 1.022 121.420 120.400 -0.003 0.000 2.296 41 K HA -0.061 4.339 4.320 0.133 0.000 0.200 41 K C 0.813 177.411 176.600 -0.002 0.000 1.048 41 K CA 0.289 56.575 56.287 -0.003 0.000 0.966 41 K CB 0.004 32.503 32.500 -0.003 0.000 0.754 41 K HN 0.403 nan 8.250 nan 0.000 0.466 42 K N 0.000 120.399 120.400 -0.002 0.000 2.780 42 K HA 0.000 4.400 4.320 0.133 0.000 0.191 42 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 42 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 42 K HN 0.000 nan 8.250 nan 0.000 0.543