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_D 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 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 V N 2.332 122.247 119.914 0.002 0.000 2.343 2 V HA -0.243 3.877 4.120 0.000 0.000 0.247 2 V C 2.794 178.889 176.094 0.003 0.000 1.051 2 V CA 2.752 65.054 62.300 0.003 0.000 1.036 2 V CB -0.794 31.030 31.823 0.002 0.000 0.654 2 V HN 0.523 nan 8.190 nan 0.000 0.451 3 K N -0.094 120.307 120.400 0.002 0.000 2.026 3 K HA -0.237 4.083 4.320 0.000 0.000 0.208 3 K C 2.122 178.723 176.600 0.003 0.000 1.048 3 K CA 1.953 58.241 56.287 0.002 0.000 0.929 3 K CB -0.900 31.601 32.500 0.002 0.000 0.713 3 K HN 0.617 nan 8.250 nan 0.000 0.439 4 Q N -0.263 119.538 119.800 0.003 0.000 2.135 4 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 4 Q C 2.226 178.228 176.000 0.004 0.000 0.981 4 Q CA 1.491 57.296 55.803 0.003 0.000 0.856 4 Q CB -0.220 28.520 28.738 0.003 0.000 0.902 4 Q HN 0.617 nan 8.270 nan 0.000 0.425 5 L N 0.204 121.430 121.223 0.004 0.000 2.109 5 L HA -0.156 4.184 4.340 0.000 0.000 0.207 5 L C 2.527 179.400 176.870 0.005 0.000 1.086 5 L CA 0.752 55.595 54.840 0.005 0.000 0.760 5 L CB -0.344 41.717 42.059 0.004 0.000 0.910 5 L HN 0.103 nan 8.230 nan 0.000 0.437 6 K N 0.324 120.727 120.400 0.005 0.000 2.103 6 K HA -0.137 4.183 4.320 0.000 0.000 0.207 6 K C 2.108 178.712 176.600 0.006 0.000 1.048 6 K CA 1.568 57.859 56.287 0.006 0.000 0.930 6 K CB -0.361 32.142 32.500 0.005 0.000 0.716 6 K HN 0.287 nan 8.250 nan 0.000 0.444 7 A N 1.238 124.062 122.820 0.006 0.000 1.929 7 A HA -0.116 4.204 4.320 0.000 0.000 0.216 7 A C 2.167 179.755 177.584 0.007 0.000 1.176 7 A CA 1.264 53.305 52.037 0.006 0.000 0.628 7 A CB -0.242 18.761 19.000 0.004 0.000 0.816 7 A HN 0.225 nan 8.150 nan 0.000 0.444 8 K N -0.070 120.335 120.400 0.007 0.000 2.097 8 K HA -0.078 4.242 4.320 0.000 0.000 0.205 8 K C 1.816 178.422 176.600 0.010 0.000 1.050 8 K CA 1.478 57.770 56.287 0.008 0.000 0.938 8 K CB -0.212 32.292 32.500 0.007 0.000 0.718 8 K HN 0.251 nan 8.250 nan 0.000 0.442 9 V N 1.885 121.805 119.914 0.010 0.000 2.295 9 V HA -0.210 3.910 4.120 0.000 0.000 0.246 9 V C 2.216 178.319 176.094 0.016 0.000 1.049 9 V CA 1.754 64.061 62.300 0.012 0.000 1.024 9 V CB -0.355 31.475 31.823 0.011 0.000 0.648 9 V HN 0.341 nan 8.190 nan 0.000 0.447 10 E N -0.108 120.100 120.200 0.014 0.000 2.077 10 E HA -0.243 4.107 4.350 0.000 0.000 0.193 10 E C 2.167 178.779 176.600 0.020 0.000 0.989 10 E CA 1.375 57.785 56.400 0.016 0.000 0.800 10 E CB -0.242 29.465 29.700 0.012 0.000 0.746 10 E HN 0.750 nan 8.360 nan 0.000 0.452 11 E N 0.514 120.724 120.200 0.017 0.000 2.106 11 E HA -0.117 4.233 4.350 0.000 0.000 0.192 11 E C 2.245 178.859 176.600 0.024 0.000 0.984 11 E CA 0.489 56.900 56.400 0.018 0.000 0.806 11 E CB 0.006 29.714 29.700 0.013 0.000 0.750 11 E HN 0.158 nan 8.360 nan 0.000 0.458 12 L N 0.587 121.823 121.223 0.022 0.000 2.056 12 L HA -0.164 4.176 4.340 0.000 0.000 0.207 12 L C 2.527 179.419 176.870 0.035 0.000 1.078 12 L CA 1.188 56.043 54.840 0.025 0.000 0.749 12 L CB -0.260 41.811 42.059 0.020 0.000 0.901 12 L HN 0.062 nan 8.230 nan 0.000 0.433 13 K N -0.109 120.312 120.400 0.036 0.000 2.147 13 K HA -0.140 4.180 4.320 0.000 0.000 0.205 13 K C 2.208 178.848 176.600 0.067 0.000 1.049 13 K CA 1.619 57.934 56.287 0.046 0.000 0.936 13 K CB -0.196 32.328 32.500 0.039 0.000 0.722 13 K HN 0.381 nan 8.250 nan 0.000 0.446 14 S N 0.904 116.641 115.700 0.063 0.000 2.474 14 S HA -0.028 4.442 4.470 0.000 0.000 0.235 14 S C 1.554 176.223 174.600 0.115 0.000 0.997 14 S CA 0.701 58.951 58.200 0.083 0.000 0.949 14 S CB 0.030 63.263 63.200 0.056 0.000 0.766 14 S HN 0.099 nan 8.310 nan 0.000 0.517 15 K N 1.192 121.646 120.400 0.090 0.000 2.418 15 K HA 0.286 4.606 4.320 0.000 0.000 0.195 15 K C 1.758 178.427 176.600 0.115 0.000 1.035 15 K CA 0.231 56.574 56.287 0.093 0.000 1.003 15 K CB -0.478 32.055 32.500 0.054 0.000 0.793 15 K HN 0.455 nan 8.250 nan 0.000 0.494 16 L N -1.057 120.235 121.223 0.114 0.000 2.027 16 L HA -0.132 4.208 4.340 0.000 0.000 0.206 16 L C 2.365 179.296 176.870 0.102 0.000 1.074 16 L CA 1.155 56.051 54.840 0.093 0.000 0.745 16 L CB -0.530 41.579 42.059 0.083 0.000 0.898 16 L HN 0.210 nan 8.230 nan 0.000 0.433 17 W N 0.555 121.885 121.300 0.049 0.000 2.333 17 W HA -0.268 4.392 4.660 -0.000 0.000 0.316 17 W C 2.833 179.382 176.519 0.051 0.000 1.215 17 W CA 2.078 59.448 57.345 0.042 0.000 1.278 17 W CB -0.501 28.985 29.460 0.044 0.000 1.154 17 W HN 0.161 nan 8.180 nan 0.000 0.486 18 H N 0.134 119.157 119.070 -0.079 0.000 2.319 18 H HA -0.203 4.353 4.556 0.000 0.000 0.299 18 H C 2.224 177.329 175.328 -0.372 0.000 1.092 18 H CA 2.576 58.415 56.048 -0.349 0.000 1.302 18 H CB -0.437 29.346 29.762 0.035 0.000 1.373 18 H HN 0.225 nan 8.280 nan 0.000 0.497 19 L N 0.487 121.651 121.223 -0.099 0.000 2.017 19 L HA -0.191 4.149 4.340 0.000 0.000 0.208 19 L C 2.834 179.574 176.870 -0.218 0.000 1.073 19 L CA 1.380 56.152 54.840 -0.113 0.000 0.745 19 L CB -0.256 41.788 42.059 -0.025 0.000 0.894 19 L HN 0.203 nan 8.230 nan 0.000 0.432 20 K N -0.327 119.930 120.400 -0.237 0.000 2.097 20 K HA -0.196 4.124 4.320 0.000 0.000 0.206 20 K C 1.869 178.262 176.600 -0.344 0.000 1.049 20 K CA 1.596 57.743 56.287 -0.234 0.000 0.933 20 K CB -0.231 32.168 32.500 -0.169 0.000 0.717 20 K HN 0.180 nan 8.250 nan 0.000 0.442 21 N N 1.362 119.690 118.700 -0.620 0.000 2.216 21 N HA -0.144 4.596 4.740 0.000 0.000 0.183 21 N C 1.571 176.803 175.510 -0.463 0.000 1.017 21 N CA 1.212 53.874 53.050 -0.646 0.000 0.861 21 N CB 0.121 37.880 38.487 -1.213 0.000 0.986 21 N HN 0.058 nan 8.380 nan 0.000 0.428 22 K N -0.253 119.852 120.400 -0.491 0.000 2.057 22 K HA -0.050 4.270 4.320 0.000 0.000 0.207 22 K C 1.631 178.108 176.600 -0.205 0.000 1.049 22 K CA 1.052 57.137 56.287 -0.336 0.000 0.931 22 K CB -0.093 32.226 32.500 -0.301 0.000 0.714 22 K HN -0.008 nan 8.250 nan 0.000 0.440 23 V N 1.120 120.923 119.914 -0.185 0.000 2.427 23 V HA -0.226 3.894 4.120 0.000 0.000 0.248 23 V C 2.348 178.376 176.094 -0.112 0.000 1.051 23 V CA 1.907 64.133 62.300 -0.122 0.000 1.048 23 V CB -0.516 31.245 31.823 -0.103 0.000 0.666 23 V HN 0.486 nan 8.190 nan 0.000 0.456 24 A N 0.044 122.782 122.820 -0.137 0.000 1.877 24 A HA -0.222 4.098 4.320 0.000 0.000 0.216 24 A C 2.371 179.902 177.584 -0.088 0.000 1.186 24 A CA 1.807 53.781 52.037 -0.104 0.000 0.620 24 A CB -0.469 18.463 19.000 -0.113 0.000 0.822 24 A HN 0.507 nan 8.150 nan 0.000 0.443 25 R N -0.657 119.776 120.500 -0.110 0.000 2.092 25 R HA 0.024 4.364 4.340 0.000 0.000 0.231 25 R C 2.019 178.280 176.300 -0.066 0.000 1.119 25 R CA 1.282 57.332 56.100 -0.083 0.000 0.970 25 R CB -0.460 29.780 30.300 -0.099 0.000 0.864 25 R HN 0.486 nan 8.270 nan 0.000 0.440 26 L N 0.726 121.905 121.223 -0.074 0.000 2.141 26 L HA -0.158 4.182 4.340 0.000 0.000 0.209 26 L C 2.215 179.059 176.870 -0.043 0.000 1.094 26 L CA 1.346 56.153 54.840 -0.055 0.000 0.763 26 L CB -0.219 41.806 42.059 -0.056 0.000 0.908 26 L HN 0.157 nan 8.230 nan 0.000 0.437 27 K N 0.038 120.410 120.400 -0.047 0.000 2.062 27 K HA -0.195 4.125 4.320 0.000 0.000 0.205 27 K C 2.121 178.703 176.600 -0.030 0.000 1.051 27 K CA 1.042 57.307 56.287 -0.036 0.000 0.941 27 K CB -0.026 32.452 32.500 -0.038 0.000 0.719 27 K HN 0.154 nan 8.250 nan 0.000 0.440 28 K N 1.883 122.264 120.400 -0.033 0.000 2.026 28 K HA -0.180 4.140 4.320 0.000 0.000 0.208 28 K C 2.124 178.711 176.600 -0.021 0.000 1.048 28 K CA 1.508 57.780 56.287 -0.025 0.000 0.929 28 K CB 0.030 32.515 32.500 -0.026 0.000 0.713 28 K HN -0.097 nan 8.250 nan 0.000 0.439 29 K N 0.353 120.738 120.400 -0.025 0.000 2.209 29 K HA -0.171 4.149 4.320 0.000 0.000 0.204 29 K C 1.884 178.473 176.600 -0.018 0.000 1.048 29 K CA 1.265 57.540 56.287 -0.020 0.000 0.940 29 K CB -0.041 32.445 32.500 -0.023 0.000 0.729 29 K HN 0.140 nan 8.250 nan 0.000 0.451 30 N N 0.762 119.450 118.700 -0.020 0.000 2.207 30 N HA -0.057 4.683 4.740 0.000 0.000 0.182 30 N C 1.467 176.968 175.510 -0.014 0.000 1.020 30 N CA 1.379 54.419 53.050 -0.017 0.000 0.858 30 N CB -0.129 38.346 38.487 -0.020 0.000 0.991 30 N HN 0.220 nan 8.380 nan 0.000 0.427 31 A N 0.728 123.539 122.820 -0.015 0.000 2.070 31 A HA -0.079 4.241 4.320 0.000 0.000 0.220 31 A C 1.962 179.541 177.584 -0.010 0.000 1.159 31 A CA 1.191 53.221 52.037 -0.012 0.000 0.656 31 A CB -0.387 18.605 19.000 -0.012 0.000 0.800 31 A HN 0.497 nan 8.150 nan 0.000 0.453 32 E N -1.306 118.888 120.200 -0.010 0.000 2.158 32 E HA -0.123 4.227 4.350 0.000 0.000 0.191 32 E C 1.972 178.567 176.600 -0.007 0.000 0.982 32 E CA 0.907 57.302 56.400 -0.008 0.000 0.823 32 E CB -0.300 29.395 29.700 -0.008 0.000 0.766 32 E HN 0.673 nan 8.360 nan 0.000 0.468 33 C N 1.301 120.596 119.300 -0.008 0.000 2.486 33 C HA -0.042 4.418 4.460 0.000 0.000 0.279 33 C C 2.917 177.903 174.990 -0.007 0.000 1.302 33 C CA 1.782 60.796 59.018 -0.007 0.000 1.720 33 C CB -0.668 27.067 27.740 -0.008 0.000 2.030 33 C HN 0.452 nan 8.230 nan 0.000 0.490 34 K N 0.661 121.057 120.400 -0.007 0.000 2.025 34 K HA 0.358 4.678 4.320 0.000 0.000 0.207 34 K C 1.364 177.961 176.600 -0.006 0.000 1.049 34 K CA 1.507 57.790 56.287 -0.007 0.000 0.933 34 K CB -1.438 31.057 32.500 -0.008 0.000 0.714 34 K HN 0.907 nan 8.250 nan 0.000 0.438 35 A N 0.000 122.816 122.820 -0.006 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 35 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000