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 2keg_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRSRKNGIGY AIGYAFGAVE RAVLGGSRDY NK 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 R HA 0.000 4.346 4.340 0.009 0.000 0.208 1 R C 0.000 176.306 176.300 0.009 0.000 0.893 1 R CA 0.000 56.106 56.100 0.010 0.000 0.921 1 R CB 0.000 30.305 30.300 0.008 0.000 0.687 2 R N 0.233 120.740 120.500 0.012 0.000 2.534 2 R HA 0.164 4.509 4.340 0.009 0.000 0.438 2 R C -0.728 175.580 176.300 0.014 0.000 0.913 2 R CA -0.094 56.013 56.100 0.011 0.000 1.130 2 R CB 0.638 30.944 30.300 0.010 0.000 1.611 2 R HN -0.225 8.054 8.270 0.014 0.000 0.571 3 S N -0.676 115.034 115.700 0.017 0.000 3.018 3 S HA -0.165 4.318 4.470 0.022 0.000 0.274 3 S C 0.022 174.642 174.600 0.032 0.000 1.300 3 S CA 0.629 58.842 58.200 0.022 0.000 1.179 3 S CB -0.068 63.142 63.200 0.016 0.000 1.427 3 S HN 0.005 8.325 8.310 0.016 0.000 0.668 4 R N -1.019 119.499 120.500 0.029 0.000 2.275 4 R HA -0.089 4.273 4.340 0.037 0.000 0.199 4 R C 0.935 177.259 176.300 0.040 0.000 0.989 4 R CA 1.385 57.505 56.100 0.033 0.000 1.016 4 R CB -0.058 30.256 30.300 0.023 0.000 0.918 4 R HN 0.075 8.303 8.270 0.023 0.056 0.473 5 K N -2.206 118.218 120.400 0.040 0.000 2.314 5 K HA -0.019 4.325 4.320 0.041 0.000 0.198 5 K C 0.317 176.960 176.600 0.071 0.000 1.045 5 K CA 0.718 57.032 56.287 0.045 0.000 0.988 5 K CB 0.400 32.919 32.500 0.033 0.000 0.783 5 K HN -0.144 8.084 8.250 0.035 0.043 0.484 6 N N 0.298 119.045 118.700 0.079 0.000 2.816 6 N HA 0.030 4.859 4.740 0.148 0.000 0.236 6 N C -1.429 174.178 175.510 0.160 0.000 1.076 6 N CA -0.232 52.886 53.050 0.113 0.000 0.902 6 N CB 0.165 38.686 38.487 0.058 0.000 1.149 6 N HN -0.318 7.963 8.380 0.060 0.134 0.506 7 G N -0.145 108.832 108.800 0.296 0.000 4.062 7 G HA2 -0.015 4.231 3.960 0.476 0.000 0.171 7 G HA3 -0.015 4.067 3.960 0.202 0.000 0.171 7 G C -1.713 173.345 174.900 0.263 0.000 0.858 7 G CA 0.565 45.887 45.100 0.370 0.000 0.924 7 G HN -0.293 8.172 8.290 0.291 0.000 0.359 8 I N 0.262 120.875 120.570 0.072 0.000 3.718 8 I HA 0.266 4.303 4.170 -0.222 0.000 0.297 8 I C 0.713 176.750 176.117 -0.133 0.000 1.220 8 I CA 0.078 61.319 61.300 -0.098 0.000 1.381 8 I CB 1.553 39.532 38.000 -0.035 0.000 1.238 8 I HN -0.173 8.097 8.210 0.099 0.000 0.448 9 G N 0.278 109.073 108.800 -0.008 0.000 2.443 9 G HA2 -0.328 3.633 3.960 0.002 0.000 0.219 9 G HA3 -0.328 3.662 3.960 0.050 0.000 0.219 9 G C 1.128 176.054 174.900 0.044 0.000 1.131 9 G CA 2.576 47.687 45.100 0.019 0.000 0.775 9 G HN 0.032 8.352 8.290 0.050 0.000 0.547 10 Y N 0.294 120.625 120.300 0.052 0.000 2.263 10 Y HA -0.228 4.369 4.550 0.079 0.000 0.292 10 Y C 0.684 176.651 175.900 0.112 0.000 1.130 10 Y CA 0.466 58.608 58.100 0.071 0.000 1.179 10 Y CB -1.056 37.429 38.460 0.042 0.000 0.998 10 Y HN -0.432 7.963 8.280 0.220 0.017 0.532 11 A N 0.210 122.419 122.820 -1.018 0.000 1.845 11 A HA -0.316 3.575 4.320 -0.715 0.000 0.215 11 A C 1.952 179.480 177.584 -0.094 0.000 1.195 11 A CA 2.956 54.552 52.037 -0.735 0.000 0.616 11 A CB -1.179 17.362 19.000 -0.765 0.000 0.832 11 A HN -0.085 7.228 8.150 -1.235 0.096 0.443 12 I N -2.162 118.369 120.570 -0.065 0.000 2.315 12 I HA -0.306 3.918 4.170 0.090 0.000 0.248 12 I C 1.560 177.784 176.117 0.178 0.000 1.117 12 I CA 0.885 62.233 61.300 0.079 0.000 1.404 12 I CB -0.254 37.790 38.000 0.073 0.000 1.071 12 I HN -0.679 7.446 8.210 -0.141 0.000 0.419 13 G N -1.185 107.699 108.800 0.140 0.000 2.443 13 G HA2 -0.360 3.667 3.960 0.111 0.000 0.219 13 G HA3 -0.360 3.728 3.960 0.128 -0.051 0.219 13 G C 0.172 175.191 174.900 0.199 0.000 1.131 13 G CA 2.047 47.236 45.100 0.148 0.000 0.775 13 G HN 0.124 8.273 8.290 0.084 0.192 0.547 14 Y N 2.263 122.633 120.300 0.116 0.000 2.184 14 Y HA -0.385 4.241 4.550 0.126 0.000 0.290 14 Y C 1.432 177.396 175.900 0.106 0.000 1.129 14 Y CA 3.022 61.199 58.100 0.128 0.000 1.144 14 Y CB 0.158 38.719 38.460 0.168 0.000 0.995 14 Y HN -0.030 8.227 8.280 0.347 0.231 0.513 15 A N -0.473 122.421 122.820 0.123 0.000 1.854 15 A HA -0.296 3.867 4.320 -0.263 0.000 0.214 15 A C 1.806 179.403 177.584 0.022 0.000 1.192 15 A CA 2.820 54.847 52.037 -0.016 0.000 0.611 15 A CB -0.864 18.209 19.000 0.122 0.000 0.832 15 A HN -0.239 8.119 8.150 0.347 0.000 0.442 16 F N -1.245 118.685 119.950 -0.035 0.000 2.084 16 F HA -0.210 4.297 4.527 -0.034 0.000 0.296 16 F C 1.825 177.598 175.800 -0.045 0.000 1.111 16 F CA 1.195 59.177 58.000 -0.031 0.000 1.224 16 F CB -0.244 38.753 39.000 -0.005 0.000 0.991 16 F HN 0.564 8.923 8.300 0.281 0.110 0.471 17 G N -2.805 106.115 108.800 0.200 0.000 2.479 17 G HA2 -0.415 3.553 3.960 0.013 0.000 0.220 17 G HA3 -0.415 3.683 3.960 0.034 -0.118 0.220 17 G C 0.490 175.401 174.900 0.018 0.000 1.115 17 G CA 2.083 47.217 45.100 0.056 0.000 0.757 17 G HN 0.271 8.546 8.290 0.196 0.132 0.560 18 A N 2.011 124.807 122.820 -0.041 0.000 1.873 18 A HA -0.141 4.109 4.320 -0.116 0.000 0.215 18 A C 2.053 179.608 177.584 -0.047 0.000 1.186 18 A CA 2.790 54.753 52.037 -0.123 0.000 0.616 18 A CB -0.759 18.049 19.000 -0.320 0.000 0.823 18 A HN -0.492 7.486 8.150 -0.045 0.145 0.442 19 V N -5.247 114.667 119.914 -0.000 0.000 2.427 19 V HA -0.410 3.701 4.120 -0.014 0.000 0.248 19 V C 2.078 178.205 176.094 0.055 0.000 1.051 19 V CA 3.539 65.850 62.300 0.019 0.000 1.048 19 V CB -0.636 31.194 31.823 0.011 0.000 0.666 19 V HN -0.707 7.425 8.190 0.020 0.070 0.456 20 E N -0.131 120.135 120.200 0.111 0.000 2.150 20 E HA -0.272 4.130 4.350 0.087 0.000 0.193 20 E C 2.380 178.991 176.600 0.018 0.000 0.985 20 E CA 2.902 59.349 56.400 0.079 0.000 0.814 20 E CB -0.612 29.125 29.700 0.062 0.000 0.752 20 E HN 0.383 8.666 8.360 0.166 0.176 0.466 21 R N -1.043 119.461 120.500 0.007 0.000 2.091 21 R HA -0.306 4.028 4.340 -0.010 0.000 0.238 21 R C 1.192 177.484 176.300 -0.014 0.000 1.136 21 R CA 3.082 59.176 56.100 -0.009 0.000 0.959 21 R CB -0.324 29.966 30.300 -0.017 0.000 0.856 21 R HN 0.048 8.106 8.270 0.011 0.218 0.437 22 A N -3.216 119.597 122.820 -0.012 0.000 1.972 22 A HA -0.147 4.163 4.320 -0.018 0.000 0.219 22 A C 2.687 180.259 177.584 -0.020 0.000 1.169 22 A CA 2.563 54.590 52.037 -0.016 0.000 0.635 22 A CB -0.839 18.152 19.000 -0.015 0.000 0.810 22 A HN -0.448 7.696 8.150 -0.009 0.001 0.446 23 V N -2.157 117.747 119.914 -0.017 0.000 2.427 23 V HA -0.333 3.767 4.120 -0.034 0.000 0.248 23 V C 0.953 177.015 176.094 -0.054 0.000 1.051 23 V CA 3.005 65.286 62.300 -0.032 0.000 1.048 23 V CB 0.022 31.834 31.823 -0.018 0.000 0.666 23 V HN -0.798 7.263 8.190 -0.004 0.126 0.456 24 L N -4.976 116.222 121.223 -0.042 0.000 2.627 24 L HA 0.041 4.337 4.340 -0.073 0.000 0.232 24 L C 1.078 177.926 176.870 -0.036 0.000 1.150 24 L CA -0.557 54.255 54.840 -0.048 0.000 0.917 24 L CB -1.370 40.669 42.059 -0.033 0.000 1.104 24 L HN -0.325 7.780 8.230 -0.028 0.108 0.445 25 G N 0.243 109.023 108.800 -0.033 0.000 2.639 25 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.216 25 G HA3 -0.219 3.789 3.960 -0.024 -0.063 0.216 25 G C 0.152 175.036 174.900 -0.026 0.000 1.267 25 G CA 1.848 46.933 45.100 -0.025 0.000 0.801 25 G HN -0.547 7.499 8.290 -0.034 0.223 0.592 26 G N -0.331 108.449 108.800 -0.032 0.000 2.600 26 G HA2 0.179 4.125 3.960 -0.023 0.000 0.225 26 G HA3 0.179 4.122 3.960 -0.028 0.000 0.225 26 G C -0.959 173.917 174.900 -0.040 0.000 1.623 26 G CA 0.012 45.094 45.100 -0.030 0.000 0.903 26 G HN 0.246 8.514 8.290 -0.036 0.000 0.574 27 S N -1.229 114.439 115.700 -0.054 0.000 3.127 27 S HA 0.047 4.464 4.470 -0.088 0.000 0.314 27 S C -1.433 173.106 174.600 -0.102 0.000 1.238 27 S CA -0.176 57.980 58.200 -0.074 0.000 1.074 27 S CB 1.264 64.436 63.200 -0.047 0.000 1.417 27 S HN -0.545 7.734 8.310 -0.051 0.000 0.597 28 R N 0.146 120.582 120.500 -0.107 0.000 3.144 28 R HA -0.172 4.117 4.340 -0.086 0.000 0.255 28 R C -1.480 174.698 176.300 -0.204 0.000 0.949 28 R CA 0.185 56.217 56.100 -0.113 0.000 0.649 28 R CB -1.535 28.724 30.300 -0.068 0.000 1.229 28 R HN 0.201 8.420 8.270 -0.086 0.000 0.440 29 D N -2.512 117.647 120.400 -0.402 0.000 2.423 29 D HA 0.024 4.403 4.640 -0.436 0.000 0.208 29 D C -0.407 175.391 176.300 -0.837 0.000 1.068 29 D CA 0.303 53.852 54.000 -0.752 0.000 0.860 29 D CB 0.774 40.819 40.800 -1.258 0.000 0.992 29 D HN 0.145 8.277 8.370 -0.397 0.000 0.504 30 Y N -1.718 118.583 120.300 0.001 0.000 3.221 30 Y HA 0.095 4.646 4.550 0.002 0.000 0.267 30 Y C -0.606 175.294 175.900 0.001 0.000 2.095 30 Y CA -1.263 56.837 58.100 0.001 0.000 1.020 30 Y CB 0.415 38.874 38.460 -0.001 0.000 1.887 30 Y HN -0.869 7.263 8.280 -0.246 0.000 0.454 31 N N 0.903 119.728 118.700 0.208 0.000 2.862 31 N HA -0.213 4.581 4.740 0.091 0.000 0.246 31 N C -1.041 174.511 175.510 0.070 0.000 1.111 31 N CA 0.189 53.302 53.050 0.104 0.000 0.688 31 N CB -0.364 38.167 38.487 0.074 0.000 1.018 31 N HN 0.116 8.645 8.380 0.248 0.000 0.556 32 K N 0.000 120.445 120.400 0.075 0.000 0.000 32 K HA 0.000 4.350 4.320 0.050 0.000 0.000 32 K CA 0.000 56.317 56.287 0.051 0.000 0.000 32 K CB 0.000 32.520 32.500 0.033 0.000 0.000 32 K HN 0.000 8.306 8.250 0.093 0.000 0.000