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 1zdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVAQSFNMQQ QRRFYEALHD PNLNEEQRNA KIKSIRDD 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 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 V N -3.644 116.262 119.914 -0.014 0.000 2.594 2 V HA 0.088 4.200 4.120 -0.013 0.000 0.253 2 V C 0.569 176.648 176.094 -0.025 0.000 1.069 2 V CA 3.696 65.987 62.300 -0.016 0.000 1.082 2 V CB 0.370 32.186 31.823 -0.012 0.000 0.680 2 V HN 0.962 9.145 8.190 -0.012 0.000 0.469 3 A N 0.327 123.127 122.820 -0.033 0.000 3.088 3 A HA -0.020 4.266 4.320 -0.058 0.000 0.163 3 A C -1.018 176.532 177.584 -0.057 0.000 1.387 3 A CA 0.384 52.392 52.037 -0.049 0.000 1.739 3 A CB 0.020 18.994 19.000 -0.044 0.000 1.635 3 A HN -0.640 7.452 8.150 -0.029 0.041 0.721 4 Q N -0.456 119.307 119.800 -0.062 0.000 2.420 4 Q HA -0.332 4.123 4.340 -0.065 -0.154 0.359 4 Q C -0.845 175.106 176.000 -0.081 0.000 1.403 4 Q CA 0.334 56.102 55.803 -0.058 0.000 0.982 4 Q CB -1.135 27.585 28.738 -0.029 0.000 1.137 4 Q HN -0.086 8.148 8.270 -0.060 0.000 0.317 5 S N 2.510 118.115 115.700 -0.157 0.000 2.479 5 S HA 0.008 4.310 4.470 -0.280 0.000 0.157 5 S C 0.216 174.760 174.600 -0.095 0.000 1.101 5 S CA 1.285 59.294 58.200 -0.320 0.000 1.696 5 S CB 0.509 63.351 63.200 -0.596 0.000 0.580 5 S HN 0.078 8.497 8.310 -0.156 -0.202 0.407 6 F N -0.728 119.192 119.950 -0.050 0.000 2.668 6 F HA 0.376 4.875 4.527 -0.047 0.000 0.297 6 F C -0.223 175.527 175.800 -0.084 0.000 1.124 6 F CA -2.836 55.132 58.000 -0.054 0.000 1.353 6 F CB -0.900 38.075 39.000 -0.041 0.000 0.992 6 F HN -0.485 7.572 8.300 -0.406 0.000 0.524 7 N N 1.421 120.129 118.700 0.013 0.000 2.104 7 N HA -0.334 4.303 4.740 -0.172 0.000 0.190 7 N C 1.607 177.052 175.510 -0.109 0.000 1.024 7 N CA 4.229 57.210 53.050 -0.116 0.000 0.853 7 N CB -0.291 38.100 38.487 -0.158 0.000 1.008 7 N HN 0.160 8.440 8.380 -0.015 0.090 0.424 8 M N -2.492 117.087 119.600 -0.035 0.000 2.117 8 M HA -0.365 4.092 4.480 -0.038 0.000 0.262 8 M C 1.400 177.693 176.300 -0.012 0.000 1.065 8 M CA 3.583 58.869 55.300 -0.022 0.000 1.114 8 M CB -0.103 32.497 32.600 0.001 0.000 1.361 8 M HN -0.095 8.194 8.290 -0.002 0.000 0.408 9 Q N -1.800 118.006 119.800 0.009 0.000 2.046 9 Q HA -0.247 4.085 4.340 -0.013 0.000 0.200 9 Q C 2.580 178.582 176.000 0.004 0.000 0.975 9 Q CA 2.668 58.470 55.803 -0.001 0.000 0.836 9 Q CB -0.106 28.624 28.738 -0.014 0.000 0.896 9 Q HN -0.438 7.857 8.270 0.042 0.000 0.428 10 Q N -0.728 119.076 119.800 0.007 0.000 2.364 10 Q HA -0.352 4.010 4.340 0.038 0.000 0.209 10 Q C 1.974 177.980 176.000 0.010 0.000 0.977 10 Q CA 2.471 58.277 55.803 0.005 0.000 0.885 10 Q CB -0.365 28.358 28.738 -0.025 0.000 0.941 10 Q HN 0.092 8.375 8.270 0.022 0.000 0.464 11 Q N -0.201 119.585 119.800 -0.023 0.000 2.242 11 Q HA -0.425 3.947 4.340 0.053 0.000 0.211 11 Q C 2.341 178.464 176.000 0.205 0.000 0.992 11 Q CA 3.371 59.220 55.803 0.077 0.000 0.889 11 Q CB -0.315 28.449 28.738 0.043 0.000 0.913 11 Q HN -0.183 7.899 8.270 -0.052 0.156 0.422 12 R N -2.784 117.784 120.500 0.113 0.000 2.075 12 R HA -0.121 4.264 4.340 0.076 0.000 0.226 12 R C 2.674 179.080 176.300 0.177 0.000 1.114 12 R CA 1.650 57.809 56.100 0.099 0.000 0.972 12 R CB -0.804 29.506 30.300 0.015 0.000 0.869 12 R HN -0.645 7.634 8.270 0.063 0.030 0.437 13 R N 0.092 120.688 120.500 0.160 0.000 2.115 13 R HA -0.195 4.230 4.340 0.142 0.000 0.230 13 R C 2.569 179.022 176.300 0.254 0.000 1.111 13 R CA 2.710 58.911 56.100 0.168 0.000 0.976 13 R CB -0.658 29.716 30.300 0.124 0.000 0.870 13 R HN -0.467 7.878 8.270 0.126 0.000 0.445 14 F N 2.590 122.600 119.950 0.099 0.000 2.075 14 F HA -0.403 4.171 4.527 0.079 0.000 0.297 14 F C 0.914 176.798 175.800 0.140 0.000 1.113 14 F CA 3.473 61.534 58.000 0.103 0.000 1.218 14 F CB 0.063 39.122 39.000 0.098 0.000 0.984 14 F HN 0.413 8.913 8.300 0.366 0.020 0.472 15 Y N 0.572 121.001 120.300 0.215 0.000 2.128 15 Y HA -0.556 4.018 4.550 0.040 0.000 0.284 15 Y C 1.620 177.530 175.900 0.016 0.000 1.154 15 Y CA 3.724 61.845 58.100 0.035 0.000 1.149 15 Y CB 0.092 38.520 38.460 -0.053 0.000 0.976 15 Y HN 0.095 8.591 8.280 0.546 0.111 0.505 16 E N -0.676 119.670 120.200 0.243 0.000 2.038 16 E HA -0.588 3.844 4.350 0.137 0.000 0.195 16 E C 1.806 178.439 176.600 0.055 0.000 1.000 16 E CA 3.231 59.716 56.400 0.141 0.000 0.803 16 E CB -0.081 29.708 29.700 0.149 0.000 0.750 16 E HN 0.022 8.471 8.360 0.327 0.107 0.448 17 A N -0.375 122.483 122.820 0.064 0.000 1.873 17 A HA -0.354 3.982 4.320 0.027 0.000 0.218 17 A C 1.855 179.418 177.584 -0.035 0.000 1.193 17 A CA 3.347 55.398 52.037 0.024 0.000 0.629 17 A CB -0.574 18.455 19.000 0.049 0.000 0.826 17 A HN 0.013 8.124 8.150 0.114 0.108 0.447 18 L N -2.077 119.096 121.223 -0.085 0.000 1.989 18 L HA -0.400 3.840 4.340 -0.166 0.000 0.211 18 L C 1.656 178.437 176.870 -0.148 0.000 1.071 18 L CA 3.195 57.945 54.840 -0.151 0.000 0.749 18 L CB -0.360 41.570 42.059 -0.216 0.000 0.890 18 L HN -0.277 7.905 8.230 -0.080 0.000 0.431 19 H N -3.636 115.243 119.070 -0.319 0.000 2.343 19 H HA -0.056 4.337 4.556 -0.273 0.000 0.303 19 H C 0.569 175.795 175.328 -0.169 0.000 1.068 19 H CA 1.777 57.639 56.048 -0.309 0.000 1.359 19 H CB 0.719 30.161 29.762 -0.532 0.000 1.402 19 H HN -0.173 8.111 8.280 0.007 0.000 0.515 20 D N 0.924 121.330 120.400 0.009 0.000 2.412 20 D HA 0.093 4.745 4.640 0.020 0.000 0.257 20 D C -0.511 175.782 176.300 -0.012 0.000 1.217 20 D CA -1.329 52.676 54.000 0.009 0.000 0.897 20 D CB 1.544 42.358 40.800 0.024 0.000 1.132 20 D HN -0.298 8.079 8.370 0.012 0.000 0.493 21 P HA -0.027 4.374 4.420 -0.032 0.000 0.224 21 P C 0.682 177.975 177.300 -0.011 0.000 1.157 21 P CA 1.490 64.578 63.100 -0.021 0.000 0.799 21 P CB 0.735 32.422 31.700 -0.021 0.000 0.809 22 N N -1.299 117.400 118.700 -0.002 0.000 2.120 22 N HA -0.238 4.502 4.740 0.000 0.000 0.188 22 N C 0.223 175.734 175.510 0.002 0.000 1.024 22 N CA 1.611 54.663 53.050 0.002 0.000 0.852 22 N CB 0.039 38.531 38.487 0.008 0.000 1.003 22 N HN -0.112 8.308 8.380 0.002 -0.038 0.424 23 L N 0.268 121.493 121.223 0.004 0.000 2.477 23 L HA -0.172 4.330 4.340 0.007 -0.158 0.272 23 L C -0.291 176.576 176.870 -0.004 0.000 1.157 23 L CA 0.039 54.881 54.840 0.004 0.000 0.889 23 L CB -0.725 41.339 42.059 0.009 0.000 1.158 23 L HN -0.091 8.471 8.230 0.005 -0.329 0.473 24 N N 4.240 122.938 118.700 -0.003 0.000 2.294 24 N HA -0.076 4.657 4.740 -0.012 0.000 0.248 24 N C 0.868 176.371 175.510 -0.011 0.000 1.300 24 N CA -0.875 52.170 53.050 -0.008 0.000 0.925 24 N CB 0.760 39.244 38.487 -0.005 0.000 1.188 24 N HN 0.154 8.877 8.380 0.001 -0.343 0.512 25 E N -0.516 119.675 120.200 -0.014 0.000 2.058 25 E HA -0.462 3.874 4.350 -0.024 0.000 0.194 25 E C 1.744 178.338 176.600 -0.009 0.000 0.997 25 E CA 4.217 60.607 56.400 -0.017 0.000 0.801 25 E CB -0.151 29.539 29.700 -0.017 0.000 0.746 25 E HN 0.451 8.802 8.360 -0.014 0.000 0.450 26 E N -0.591 119.607 120.200 -0.004 0.000 2.031 26 E HA -0.392 3.959 4.350 0.002 0.000 0.193 26 E C 2.441 179.045 176.600 0.007 0.000 0.994 26 E CA 3.044 59.445 56.400 0.002 0.000 0.800 26 E CB -0.297 29.405 29.700 0.003 0.000 0.752 26 E HN -0.509 7.932 8.360 -0.005 -0.084 0.447 27 Q N -1.427 118.377 119.800 0.007 0.000 2.030 27 Q HA -0.410 3.940 4.340 0.018 0.000 0.204 27 Q C 2.410 178.420 176.000 0.017 0.000 0.986 27 Q CA 3.119 58.931 55.803 0.014 0.000 0.843 27 Q CB -0.109 28.637 28.738 0.013 0.000 0.904 27 Q HN -0.091 8.546 8.270 0.004 -0.364 0.420 28 R N -0.339 120.165 120.500 0.007 0.000 2.103 28 R HA -0.532 3.813 4.340 0.009 0.000 0.234 28 R C 1.964 178.269 176.300 0.007 0.000 1.132 28 R CA 4.188 60.288 56.100 0.000 0.000 0.925 28 R CB -0.183 30.102 30.300 -0.024 0.000 0.842 28 R HN 0.236 8.506 8.270 0.000 0.000 0.430 29 N N -0.777 117.923 118.700 0.002 0.000 2.149 29 N HA -0.341 4.402 4.740 0.005 0.000 0.188 29 N C 2.131 177.658 175.510 0.029 0.000 1.019 29 N CA 3.333 56.388 53.050 0.009 0.000 0.857 29 N CB -0.057 38.431 38.487 0.002 0.000 0.997 29 N HN 0.000 8.377 8.380 -0.005 0.000 0.426 30 A N 1.175 124.012 122.820 0.028 0.000 1.858 30 A HA -0.385 3.955 4.320 0.033 0.000 0.216 30 A C 1.913 179.530 177.584 0.054 0.000 1.190 30 A CA 3.401 55.459 52.037 0.036 0.000 0.617 30 A CB -0.532 18.485 19.000 0.029 0.000 0.827 30 A HN 0.303 8.456 8.150 0.021 0.009 0.443 31 K N -1.593 118.845 120.400 0.063 0.000 2.009 31 K HA -0.399 3.973 4.320 0.086 0.000 0.210 31 K C 2.377 179.064 176.600 0.144 0.000 1.049 31 K CA 3.605 59.949 56.287 0.094 0.000 0.929 31 K CB -0.129 32.429 32.500 0.096 0.000 0.714 31 K HN -0.455 7.825 8.250 0.051 0.000 0.440 32 I N -0.876 119.784 120.570 0.149 0.000 2.118 32 I HA -0.522 3.908 4.170 0.434 0.000 0.241 32 I C 1.748 177.988 176.117 0.206 0.000 1.070 32 I CA 3.148 64.585 61.300 0.227 0.000 1.327 32 I CB -1.241 36.809 38.000 0.083 0.000 1.034 32 I HN 0.249 8.515 8.210 0.093 0.000 0.405 33 K N 0.129 120.597 120.400 0.115 0.000 2.009 33 K HA -0.460 3.911 4.320 0.085 0.000 0.210 33 K C 2.475 179.117 176.600 0.069 0.000 1.049 33 K CA 4.031 60.367 56.287 0.081 0.000 0.929 33 K CB -0.173 32.358 32.500 0.051 0.000 0.714 33 K HN 0.163 8.466 8.250 0.088 0.000 0.440 34 S N 0.304 116.044 115.700 0.066 0.000 2.370 34 S HA -0.311 4.178 4.470 0.032 0.000 0.226 34 S C 2.355 176.979 174.600 0.039 0.000 1.033 34 S CA 4.137 62.366 58.200 0.048 0.000 1.011 34 S CB -0.277 62.954 63.200 0.052 0.000 0.852 34 S HN -0.188 8.165 8.310 0.072 0.000 0.457 35 I N 1.970 122.578 120.570 0.064 0.000 2.202 35 I HA -0.363 3.988 4.170 -0.004 -0.182 0.242 35 I C 1.544 177.628 176.117 -0.056 0.000 1.091 35 I CA 3.564 64.867 61.300 0.006 0.000 1.368 35 I CB -0.056 37.965 38.000 0.035 0.000 1.058 35 I HN 0.002 8.279 8.210 0.111 0.000 0.410 36 R N -2.400 118.103 120.500 0.006 0.000 2.096 36 R HA -0.301 3.999 4.340 -0.066 0.000 0.235 36 R C 1.389 177.674 176.300 -0.025 0.000 1.127 36 R CA 2.792 58.889 56.100 -0.005 0.000 0.968 36 R CB 0.027 30.376 30.300 0.081 0.000 0.861 36 R HN -0.208 8.120 8.270 0.097 0.000 0.440 37 D N -2.545 117.847 120.400 -0.012 0.000 2.117 37 D HA -0.152 4.472 4.640 -0.027 0.000 0.197 37 D C -0.004 176.256 176.300 -0.067 0.000 0.987 37 D CA 2.778 56.761 54.000 -0.029 0.000 0.829 37 D CB 0.364 41.157 40.800 -0.012 0.000 0.961 37 D HN -0.217 8.159 8.370 0.011 0.000 0.460 38 D N 0.000 120.353 120.400 -0.078 0.000 0.000 38 D HA 0.000 4.527 4.640 -0.188 0.000 0.000 38 D CA 0.000 53.914 54.000 -0.142 0.000 0.000 38 D CB 0.000 40.745 40.800 -0.092 0.000 0.000 38 D HN 0.000 8.263 8.370 -0.048 0.078 0.000