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 1kd8_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVKQLKAKVE ELKSKLWHLK NKVARLKKKN AECKA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.001 0.000 0.988 1 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 V N 1.806 121.721 119.914 0.001 0.000 2.250 2 V HA -0.257 3.863 4.120 0.000 0.000 0.250 2 V C 2.272 178.366 176.094 0.001 0.000 1.060 2 V CA 4.130 66.430 62.300 0.001 0.000 1.030 2 V CB -1.739 30.085 31.823 0.001 0.000 0.643 2 V HN 0.471 nan 8.190 nan 0.000 0.445 3 K N -0.694 119.707 120.400 0.001 0.000 2.063 3 K HA -0.262 4.058 4.320 0.000 0.000 0.208 3 K C 2.220 178.821 176.600 0.002 0.000 1.048 3 K CA 2.109 58.397 56.287 0.001 0.000 0.928 3 K CB -0.830 31.671 32.500 0.001 0.000 0.713 3 K HN 0.837 nan 8.250 nan 0.000 0.442 4 Q N -0.458 119.344 119.800 0.002 0.000 2.119 4 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 4 Q C 2.215 178.217 176.000 0.003 0.000 0.972 4 Q CA 1.316 57.120 55.803 0.003 0.000 0.847 4 Q CB -0.170 28.570 28.738 0.002 0.000 0.903 4 Q HN 0.628 nan 8.270 nan 0.000 0.433 5 L N -0.325 120.900 121.223 0.003 0.000 2.179 5 L HA -0.148 4.192 4.340 0.000 0.000 0.208 5 L C 2.586 179.458 176.870 0.005 0.000 1.096 5 L CA 0.802 55.644 54.840 0.004 0.000 0.779 5 L CB -0.202 41.859 42.059 0.004 0.000 0.922 5 L HN -0.053 nan 8.230 nan 0.000 0.443 6 K N -0.030 120.372 120.400 0.004 0.000 2.057 6 K HA -0.085 4.235 4.320 0.000 0.000 0.207 6 K C 2.246 178.850 176.600 0.006 0.000 1.049 6 K CA 1.126 57.415 56.287 0.004 0.000 0.931 6 K CB -0.820 31.681 32.500 0.002 0.000 0.714 6 K HN 0.510 nan 8.250 nan 0.000 0.440 7 A N 1.037 123.860 122.820 0.006 0.000 1.898 7 A HA -0.172 4.148 4.320 0.000 0.000 0.216 7 A C 2.189 179.779 177.584 0.010 0.000 1.181 7 A CA 2.107 54.148 52.037 0.007 0.000 0.620 7 A CB -0.516 18.487 19.000 0.006 0.000 0.819 7 A HN 0.352 nan 8.150 nan 0.000 0.442 8 K N -0.036 120.369 120.400 0.008 0.000 2.063 8 K HA -0.088 4.232 4.320 0.000 0.000 0.208 8 K C 1.705 178.313 176.600 0.014 0.000 1.048 8 K CA 1.860 58.153 56.287 0.010 0.000 0.928 8 K CB -0.786 31.718 32.500 0.008 0.000 0.713 8 K HN 0.185 nan 8.250 nan 0.000 0.442 9 V N 1.419 121.340 119.914 0.013 0.000 2.287 9 V HA -0.220 3.900 4.120 0.000 0.000 0.248 9 V C 2.233 178.339 176.094 0.020 0.000 1.053 9 V CA 2.035 64.344 62.300 0.015 0.000 1.027 9 V CB -0.476 31.353 31.823 0.010 0.000 0.646 9 V HN 0.369 nan 8.190 nan 0.000 0.447 10 E N -0.204 120.007 120.200 0.018 0.000 2.106 10 E HA -0.228 4.122 4.350 0.000 0.000 0.192 10 E C 2.180 178.802 176.600 0.037 0.000 0.984 10 E CA 1.301 57.715 56.400 0.023 0.000 0.806 10 E CB -0.249 29.461 29.700 0.016 0.000 0.750 10 E HN 0.773 nan 8.360 nan 0.000 0.458 11 E N 0.765 120.982 120.200 0.030 0.000 2.051 11 E HA -0.160 4.190 4.350 0.000 0.000 0.192 11 E C 2.279 178.903 176.600 0.040 0.000 0.991 11 E CA 0.727 57.145 56.400 0.030 0.000 0.799 11 E CB -0.070 29.639 29.700 0.016 0.000 0.748 11 E HN 0.178 nan 8.360 nan 0.000 0.449 12 L N 0.559 121.803 121.223 0.036 0.000 2.046 12 L HA -0.183 4.157 4.340 0.000 0.000 0.208 12 L C 2.700 179.613 176.870 0.070 0.000 1.077 12 L CA 1.386 56.252 54.840 0.043 0.000 0.747 12 L CB -0.325 41.753 42.059 0.032 0.000 0.896 12 L HN 0.094 nan 8.230 nan 0.000 0.432 13 K N -0.651 119.792 120.400 0.072 0.000 2.103 13 K HA -0.185 4.135 4.320 0.000 0.000 0.207 13 K C 2.397 179.099 176.600 0.170 0.000 1.048 13 K CA 1.652 57.996 56.287 0.095 0.000 0.930 13 K CB -0.231 32.303 32.500 0.057 0.000 0.716 13 K HN 0.157 nan 8.250 nan 0.000 0.444 14 S N 1.219 117.025 115.700 0.176 0.000 2.368 14 S HA -0.161 4.309 4.470 0.000 0.000 0.224 14 S C 2.005 176.831 174.600 0.378 0.000 1.029 14 S CA 1.356 59.741 58.200 0.308 0.000 0.988 14 S CB -0.021 63.324 63.200 0.243 0.000 0.838 14 S HN 0.243 nan 8.310 nan 0.000 0.462 15 K N 0.099 120.602 120.400 0.171 0.000 2.097 15 K HA -0.075 4.245 4.320 0.000 0.000 0.206 15 K C 2.146 178.838 176.600 0.153 0.000 1.049 15 K CA 1.402 57.745 56.287 0.094 0.000 0.933 15 K CB -0.352 32.162 32.500 0.022 0.000 0.717 15 K HN 0.385 nan 8.250 nan 0.000 0.442 16 L N 0.251 121.570 121.223 0.160 0.000 2.017 16 L HA -0.131 4.209 4.340 0.000 0.000 0.208 16 L C 2.017 179.005 176.870 0.198 0.000 1.073 16 L CA 1.740 56.668 54.840 0.147 0.000 0.745 16 L CB -0.652 41.486 42.059 0.132 0.000 0.894 16 L HN 0.395 nan 8.230 nan 0.000 0.432 17 W N 0.042 121.389 121.300 0.079 0.000 2.358 17 W HA -0.198 4.462 4.660 0.000 0.000 0.303 17 W C 2.609 179.145 176.519 0.028 0.000 1.208 17 W CA 2.153 59.519 57.345 0.036 0.000 1.274 17 W CB -0.550 28.914 29.460 0.006 0.000 1.138 17 W HN 0.372 nan 8.180 nan 0.000 0.515 18 H N -0.527 118.477 119.070 -0.111 0.000 2.352 18 H HA -0.159 4.397 4.556 0.000 0.000 0.299 18 H C 2.300 177.509 175.328 -0.199 0.000 1.097 18 H CA 2.541 58.449 56.048 -0.233 0.000 1.311 18 H CB -0.787 28.921 29.762 -0.090 0.000 1.377 18 H HN 0.114 nan 8.280 nan 0.000 0.504 19 L N 0.231 121.473 121.223 0.031 0.000 2.083 19 L HA -0.186 4.154 4.340 0.000 0.000 0.209 19 L C 2.235 179.073 176.870 -0.053 0.000 1.083 19 L CA 1.346 56.182 54.840 -0.007 0.000 0.752 19 L CB -0.268 41.802 42.059 0.019 0.000 0.899 19 L HN 0.232 nan 8.230 nan 0.000 0.433 20 K N -0.236 120.121 120.400 -0.072 0.000 2.057 20 K HA -0.140 4.180 4.320 0.000 0.000 0.207 20 K C 1.907 178.421 176.600 -0.143 0.000 1.049 20 K CA 1.323 57.565 56.287 -0.076 0.000 0.931 20 K CB -0.183 32.303 32.500 -0.024 0.000 0.714 20 K HN 0.288 nan 8.250 nan 0.000 0.440 21 N N 1.106 119.637 118.700 -0.282 0.000 2.188 21 N HA -0.155 4.585 4.740 0.000 0.000 0.184 21 N C 1.613 177.019 175.510 -0.173 0.000 1.018 21 N CA 1.051 53.927 53.050 -0.291 0.000 0.858 21 N CB -0.041 38.144 38.487 -0.504 0.000 0.989 21 N HN 0.213 nan 8.380 nan 0.000 0.426 22 K N 0.994 121.312 120.400 -0.137 0.000 2.025 22 K HA -0.023 4.297 4.320 0.000 0.000 0.207 22 K C 1.829 178.393 176.600 -0.059 0.000 1.049 22 K CA 0.783 57.022 56.287 -0.081 0.000 0.933 22 K CB -0.015 32.455 32.500 -0.051 0.000 0.714 22 K HN -0.146 nan 8.250 nan 0.000 0.438 23 V N 1.405 121.287 119.914 -0.053 0.000 2.332 23 V HA -0.267 3.853 4.120 0.000 0.000 0.248 23 V C 2.424 178.496 176.094 -0.036 0.000 1.055 23 V CA 2.029 64.308 62.300 -0.036 0.000 1.038 23 V CB -0.663 31.145 31.823 -0.026 0.000 0.651 23 V HN 0.532 nan 8.190 nan 0.000 0.450 24 A N -0.092 122.700 122.820 -0.048 0.000 1.902 24 A HA -0.274 4.046 4.320 0.000 0.000 0.217 24 A C 2.398 179.958 177.584 -0.039 0.000 1.181 24 A CA 2.169 54.181 52.037 -0.041 0.000 0.623 24 A CB -0.562 18.408 19.000 -0.051 0.000 0.818 24 A HN 0.523 nan 8.150 nan 0.000 0.443 25 R N -0.298 120.172 120.500 -0.050 0.000 2.066 25 R HA -0.038 4.302 4.340 0.000 0.000 0.232 25 R C 2.000 178.282 176.300 -0.031 0.000 1.131 25 R CA 1.543 57.618 56.100 -0.042 0.000 0.955 25 R CB -0.427 29.843 30.300 -0.051 0.000 0.851 25 R HN 0.499 nan 8.270 nan 0.000 0.432 26 L N 0.723 121.929 121.223 -0.030 0.000 2.083 26 L HA -0.181 4.160 4.340 0.000 0.000 0.209 26 L C 2.491 179.351 176.870 -0.017 0.000 1.083 26 L CA 1.591 56.417 54.840 -0.022 0.000 0.752 26 L CB -0.359 41.687 42.059 -0.020 0.000 0.899 26 L HN 0.231 nan 8.230 nan 0.000 0.433 27 K N -0.066 120.323 120.400 -0.018 0.000 2.097 27 K HA -0.210 4.110 4.320 0.000 0.000 0.205 27 K C 2.156 178.748 176.600 -0.012 0.000 1.050 27 K CA 1.093 57.372 56.287 -0.013 0.000 0.938 27 K CB -0.027 32.466 32.500 -0.012 0.000 0.718 27 K HN -0.017 nan 8.250 nan 0.000 0.442 28 K N 1.813 122.204 120.400 -0.015 0.000 2.025 28 K HA -0.098 4.223 4.320 0.000 0.000 0.207 28 K C 1.651 178.244 176.600 -0.012 0.000 1.049 28 K CA 1.602 57.881 56.287 -0.013 0.000 0.933 28 K CB 0.028 32.518 32.500 -0.016 0.000 0.714 28 K HN -0.060 nan 8.250 nan 0.000 0.438 29 K N 0.145 120.537 120.400 -0.014 0.000 2.063 29 K HA -0.116 4.204 4.320 0.000 0.000 0.208 29 K C 1.804 178.398 176.600 -0.010 0.000 1.048 29 K CA 1.684 57.964 56.287 -0.012 0.000 0.928 29 K CB -0.198 32.294 32.500 -0.013 0.000 0.713 29 K HN 0.165 nan 8.250 nan 0.000 0.442 30 N N 0.585 119.279 118.700 -0.009 0.000 2.188 30 N HA -0.103 4.637 4.740 0.000 0.000 0.184 30 N C 1.610 177.117 175.510 -0.006 0.000 1.018 30 N CA 1.232 54.278 53.050 -0.008 0.000 0.858 30 N CB -0.320 38.163 38.487 -0.008 0.000 0.989 30 N HN 0.181 nan 8.380 nan 0.000 0.426 31 A N 1.395 124.211 122.820 -0.007 0.000 1.902 31 A HA -0.136 4.184 4.320 0.000 0.000 0.217 31 A C 2.058 179.639 177.584 -0.005 0.000 1.181 31 A CA 1.359 53.392 52.037 -0.005 0.000 0.623 31 A CB -0.437 18.559 19.000 -0.005 0.000 0.818 31 A HN 0.339 nan 8.150 nan 0.000 0.443 32 E N -1.081 119.115 120.200 -0.006 0.000 2.072 32 E HA -0.163 4.187 4.350 0.000 0.000 0.191 32 E C 2.095 178.692 176.600 -0.005 0.000 0.985 32 E CA 0.994 57.391 56.400 -0.005 0.000 0.801 32 E CB -0.408 29.288 29.700 -0.006 0.000 0.750 32 E HN 0.680 nan 8.360 nan 0.000 0.452 33 C N 1.683 120.980 119.300 -0.005 0.000 2.436 33 C HA -0.120 4.340 4.460 0.000 0.000 0.277 33 C C 2.420 177.407 174.990 -0.004 0.000 1.241 33 C CA 1.011 60.026 59.018 -0.005 0.000 1.721 33 C CB -0.571 27.166 27.740 -0.005 0.000 2.043 33 C HN 0.307 nan 8.230 nan 0.000 0.472 34 K N 0.853 121.251 120.400 -0.004 0.000 2.103 34 K HA -0.010 4.310 4.320 0.000 0.000 0.207 34 K C 1.250 177.848 176.600 -0.003 0.000 1.048 34 K CA 1.035 57.320 56.287 -0.003 0.000 0.930 34 K CB -0.375 32.123 32.500 -0.003 0.000 0.716 34 K HN 0.623 nan 8.250 nan 0.000 0.444 35 A N 0.000 122.818 122.820 -0.003 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 35 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000