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 2ki0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGQVRTIWV GGTPEELKKL KEEAKKANIR VTFWGD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 1.771 117.474 115.700 0.006 0.000 2.573 2 S HA 0.041 4.515 4.470 0.008 0.000 0.277 2 S C -0.042 174.562 174.600 0.007 0.000 1.346 2 S CA 0.241 58.445 58.200 0.007 0.000 1.034 2 S CB 0.570 63.774 63.200 0.006 0.000 0.879 2 S HN 0.099 8.412 8.310 0.005 0.000 0.528 3 G N 1.243 110.048 108.800 0.008 0.000 2.430 3 G HA2 0.017 3.981 3.960 0.007 0.000 0.300 3 G HA3 0.017 3.982 3.960 0.007 0.000 0.300 3 G C -0.837 174.068 174.900 0.008 0.000 1.330 3 G CA 0.127 45.231 45.100 0.007 0.000 0.813 3 G HN -0.279 8.017 8.290 0.009 0.000 0.487 4 Q N -0.112 119.693 119.800 0.008 0.000 1.993 4 Q HA -0.089 4.256 4.340 0.009 0.000 0.202 4 Q C 0.472 176.477 176.000 0.008 0.000 0.984 4 Q CA 1.841 57.649 55.803 0.008 0.000 0.837 4 Q CB 0.279 29.022 28.738 0.007 0.000 0.902 4 Q HN 0.125 8.400 8.270 0.007 0.000 0.423 5 V N -0.170 119.748 119.914 0.007 0.000 2.673 5 V HA -0.247 3.876 4.120 0.004 0.000 0.303 5 V C -0.867 175.232 176.094 0.009 0.000 1.046 5 V CA 1.422 63.726 62.300 0.006 0.000 1.126 5 V CB -0.019 31.807 31.823 0.005 0.000 0.934 5 V HN -0.292 7.902 8.190 0.007 0.000 0.487 6 R N 4.110 124.615 120.500 0.008 0.000 2.762 6 R HA 0.276 4.627 4.340 0.018 0.000 0.271 6 R C -2.140 174.167 176.300 0.012 0.000 1.038 6 R CA -1.043 55.065 56.100 0.014 0.000 0.906 6 R CB 2.008 32.318 30.300 0.016 0.000 1.259 6 R HN -0.043 8.229 8.270 0.004 0.000 0.457 7 T N 0.038 114.607 114.554 0.026 0.000 2.896 7 T HA 0.409 4.757 4.350 -0.003 0.000 0.297 7 T C -1.111 173.623 174.700 0.057 0.000 1.108 7 T CA -0.927 61.193 62.100 0.033 0.000 1.004 7 T CB 1.560 70.467 68.868 0.065 0.000 1.159 7 T HN 0.044 8.305 8.240 0.035 0.000 0.499 8 I N -2.166 118.437 120.570 0.054 0.000 3.067 8 I HA 0.560 4.794 4.170 0.108 0.000 0.312 8 I C -2.091 174.162 176.117 0.227 0.000 1.073 8 I CA -2.067 59.285 61.300 0.087 0.000 1.016 8 I CB 3.259 41.243 38.000 -0.028 0.000 1.227 8 I HN -0.037 8.180 8.210 0.013 0.000 0.456 9 W N 3.313 124.651 121.300 0.063 0.000 0.903 9 W HA 0.167 4.930 4.660 0.172 0.000 0.284 9 W C -1.605 174.952 176.519 0.064 0.000 0.850 9 W CA -0.870 56.471 57.345 -0.007 0.000 1.925 9 W CB 1.267 30.565 29.460 -0.269 0.000 1.309 9 W HN -0.061 8.273 8.180 0.257 0.000 0.480 10 V N -2.319 117.794 119.914 0.333 0.000 2.881 10 V HA 0.267 4.549 4.120 0.269 0.000 0.303 10 V C -0.810 175.502 176.094 0.363 0.000 1.070 10 V CA -1.817 60.667 62.300 0.306 0.000 1.074 10 V CB 0.854 32.839 31.823 0.269 0.000 1.012 10 V HN -0.588 7.757 8.190 0.259 0.000 0.482 11 G N 2.690 111.668 108.800 0.295 0.000 3.424 11 G HA2 -0.045 4.210 3.960 0.344 0.000 0.263 11 G HA3 -0.045 4.051 3.960 0.227 0.000 0.263 11 G C -0.030 175.001 174.900 0.218 0.000 1.310 11 G CA -0.696 44.568 45.100 0.274 0.000 1.089 11 G HN 0.619 9.054 8.290 0.241 0.000 0.534 12 G N 0.336 109.282 108.800 0.243 0.000 2.273 12 G HA2 -0.366 3.705 3.960 0.185 0.000 0.280 12 G HA3 -0.366 3.668 3.960 0.124 0.000 0.280 12 G C 0.246 175.199 174.900 0.089 0.000 1.047 12 G CA 0.298 45.494 45.100 0.160 0.000 0.869 12 G HN -0.762 7.617 8.290 0.323 0.105 0.502 13 T N 1.633 116.251 114.554 0.106 0.000 2.928 13 T HA 0.047 4.431 4.350 0.056 0.000 0.305 13 T C -0.646 174.072 174.700 0.030 0.000 1.035 13 T CA -0.262 61.878 62.100 0.067 0.000 1.145 13 T CB -0.242 68.674 68.868 0.080 0.000 0.963 13 T HN -0.680 7.650 8.240 0.150 0.000 0.545 14 P HA -0.259 4.132 4.420 -0.049 0.000 0.217 14 P C 1.375 178.668 177.300 -0.012 0.000 1.148 14 P CA 2.831 65.919 63.100 -0.020 0.000 0.828 14 P CB 0.270 31.962 31.700 -0.014 0.000 0.783 15 E N -3.266 116.942 120.200 0.014 0.000 2.107 15 E HA -0.250 4.107 4.350 0.012 0.000 0.191 15 E C 1.911 178.536 176.600 0.042 0.000 0.982 15 E CA 3.106 59.520 56.400 0.023 0.000 0.809 15 E CB -0.280 29.439 29.700 0.030 0.000 0.756 15 E HN 0.600 8.948 8.360 0.022 0.026 0.459 16 E N 0.024 120.266 120.200 0.070 0.000 2.112 16 E HA -0.216 4.209 4.350 0.125 0.000 0.190 16 E C 2.821 179.514 176.600 0.155 0.000 0.979 16 E CA 2.439 58.919 56.400 0.133 0.000 0.814 16 E CB 0.044 29.849 29.700 0.176 0.000 0.762 16 E HN -0.598 7.705 8.360 0.066 0.096 0.460 17 L N -1.359 119.868 121.223 0.006 0.000 2.187 17 L HA -0.303 3.673 4.340 -0.607 0.000 0.213 17 L C 1.668 178.441 176.870 -0.161 0.000 1.100 17 L CA 3.115 57.793 54.840 -0.271 0.000 0.765 17 L CB -0.306 41.559 42.059 -0.322 0.000 0.904 17 L HN 0.375 8.610 8.230 0.007 0.000 0.437 18 K N -0.600 119.771 120.400 -0.049 0.000 2.020 18 K HA -0.156 4.136 4.320 -0.046 0.000 0.206 18 K C 1.682 178.297 176.600 0.026 0.000 1.038 18 K CA 2.747 59.020 56.287 -0.022 0.000 0.947 18 K CB 0.434 32.925 32.500 -0.014 0.000 0.744 18 K HN -0.575 7.510 8.250 -0.021 0.153 0.442 19 K N -0.871 119.559 120.400 0.050 0.000 2.026 19 K HA -0.278 4.070 4.320 0.046 0.000 0.208 19 K C 2.572 179.229 176.600 0.095 0.000 1.048 19 K CA 3.647 59.972 56.287 0.063 0.000 0.929 19 K CB 0.074 32.611 32.500 0.061 0.000 0.713 19 K HN 0.033 8.310 8.250 0.046 0.000 0.439 20 L N -2.389 118.927 121.223 0.156 0.000 2.179 20 L HA -0.234 4.179 4.340 0.121 0.000 0.208 20 L C 1.920 178.932 176.870 0.238 0.000 1.096 20 L CA 2.564 57.518 54.840 0.190 0.000 0.779 20 L CB -0.546 41.653 42.059 0.234 0.000 0.922 20 L HN 0.192 8.422 8.230 0.175 0.105 0.443 21 K N 0.097 120.668 120.400 0.285 0.000 2.097 21 K HA -0.370 4.146 4.320 0.327 0.000 0.206 21 K C 1.961 178.626 176.600 0.108 0.000 1.049 21 K CA 2.725 59.145 56.287 0.221 0.000 0.933 21 K CB -0.983 31.560 32.500 0.071 0.000 0.717 21 K HN -0.398 7.993 8.250 0.235 0.000 0.442 22 E N -0.612 119.632 120.200 0.074 0.000 2.077 22 E HA -0.311 4.062 4.350 0.037 0.000 0.193 22 E C 2.542 179.171 176.600 0.049 0.000 0.989 22 E CA 3.420 59.848 56.400 0.048 0.000 0.800 22 E CB -0.353 29.369 29.700 0.035 0.000 0.746 22 E HN -0.216 8.110 8.360 0.074 0.078 0.452 23 E N -1.079 119.156 120.200 0.059 0.000 2.110 23 E HA -0.324 4.048 4.350 0.036 0.000 0.193 23 E C 2.367 178.992 176.600 0.042 0.000 0.988 23 E CA 2.726 59.153 56.400 0.046 0.000 0.804 23 E CB -0.519 29.210 29.700 0.048 0.000 0.745 23 E HN -0.217 8.122 8.360 0.073 0.065 0.458 24 A N 0.325 123.180 122.820 0.058 0.000 1.877 24 A HA -0.251 4.215 4.320 0.026 -0.130 0.216 24 A C 2.300 179.906 177.584 0.036 0.000 1.186 24 A CA 3.036 55.100 52.037 0.046 0.000 0.620 24 A CB -0.472 18.573 19.000 0.075 0.000 0.822 24 A HN 0.362 8.387 8.150 0.086 0.177 0.443 25 K N -2.249 118.175 120.400 0.040 0.000 2.097 25 K HA -0.278 4.056 4.320 0.023 0.000 0.205 25 K C 2.336 178.949 176.600 0.020 0.000 1.050 25 K CA 2.573 58.877 56.287 0.027 0.000 0.938 25 K CB 0.044 32.559 32.500 0.025 0.000 0.718 25 K HN -0.174 8.108 8.250 0.053 0.000 0.442 26 K N -3.301 117.113 120.400 0.022 0.000 2.186 26 K HA -0.087 4.242 4.320 0.015 0.000 0.202 26 K C 0.939 177.548 176.600 0.015 0.000 1.052 26 K CA 1.923 58.221 56.287 0.017 0.000 0.965 26 K CB 0.939 33.451 32.500 0.019 0.000 0.746 26 K HN -0.109 7.969 8.250 0.028 0.189 0.457 27 A N -4.155 118.674 122.820 0.016 0.000 2.585 27 A HA 0.265 4.592 4.320 0.011 0.000 0.266 27 A C -0.883 176.707 177.584 0.010 0.000 1.178 27 A CA -0.819 51.225 52.037 0.012 0.000 0.966 27 A CB 0.776 19.785 19.000 0.014 0.000 1.170 27 A HN -0.026 8.029 8.150 0.020 0.106 0.558 28 N N -3.726 114.980 118.700 0.010 0.000 2.857 28 N HA -0.398 4.442 4.740 0.008 -0.096 0.242 28 N C -0.594 174.917 175.510 0.002 0.000 0.983 28 N CA 1.598 54.652 53.050 0.006 0.000 0.934 28 N CB -0.385 38.104 38.487 0.004 0.000 1.115 28 N HN -0.230 8.158 8.380 0.014 0.000 0.593 29 I N -5.180 115.392 120.570 0.003 0.000 2.938 29 I HA -0.135 4.033 4.170 -0.004 0.000 0.285 29 I C -0.284 175.821 176.117 -0.020 0.000 1.182 29 I CA -0.281 61.017 61.300 -0.004 0.000 1.388 29 I CB -0.169 37.831 38.000 0.001 0.000 1.390 29 I HN -0.694 7.434 8.210 0.008 0.086 0.600 30 R N 3.005 123.487 120.500 -0.030 0.000 2.543 30 R HA 0.027 4.331 4.340 -0.059 0.000 0.277 30 R C -0.947 175.285 176.300 -0.113 0.000 1.074 30 R CA 0.507 56.571 56.100 -0.060 0.000 1.076 30 R CB -0.087 30.185 30.300 -0.047 0.000 0.993 30 R HN -0.330 7.928 8.270 -0.020 0.000 0.459 31 V N -2.473 117.322 119.914 -0.199 0.000 2.888 31 V HA 0.327 4.205 4.120 -0.404 0.000 0.309 31 V C -1.580 174.166 176.094 -0.580 0.000 1.114 31 V CA -1.748 60.283 62.300 -0.447 0.000 0.940 31 V CB 2.858 34.369 31.823 -0.521 0.000 1.021 31 V HN -0.071 8.019 8.190 -0.165 0.000 0.426 32 T N 4.862 118.956 114.554 -0.767 0.000 3.032 32 T HA 0.233 4.206 4.350 -0.627 0.000 0.312 32 T C -2.423 171.808 174.700 -0.782 0.000 1.078 32 T CA -0.619 61.027 62.100 -0.756 0.000 1.028 32 T CB 1.758 70.188 68.868 -0.729 0.000 1.091 32 T HN -0.179 7.604 8.240 -0.761 0.000 0.457 33 F N 3.658 123.363 119.950 -0.408 0.000 2.445 33 F HA 0.268 4.799 4.527 0.007 0.000 0.348 33 F C -0.356 175.277 175.800 -0.278 0.000 1.125 33 F CA -1.206 56.686 58.000 -0.180 0.000 0.983 33 F CB 1.603 40.537 39.000 -0.109 0.000 1.198 33 F HN 0.197 8.313 8.300 -0.305 0.000 0.436 34 W N 3.264 124.517 121.300 -0.078 0.000 2.313 34 W HA 0.128 4.708 4.660 -0.134 0.000 0.328 34 W C 0.945 177.469 176.519 0.009 0.000 1.197 34 W CA -0.437 56.837 57.345 -0.118 0.000 1.235 34 W CB 1.942 31.238 29.460 -0.273 0.000 1.158 34 W HN 0.377 8.843 8.180 0.476 0.000 0.578 35 G N 3.359 112.273 108.800 0.189 0.000 3.530 35 G HA2 -0.117 3.917 3.960 0.124 0.000 0.269 35 G HA3 -0.117 3.901 3.960 0.097 0.000 0.269 35 G C -0.983 174.028 174.900 0.185 0.000 1.314 35 G CA -0.610 44.578 45.100 0.146 0.000 1.441 35 G HN 0.350 8.729 8.290 0.148 0.000 0.595 36 D N 0.000 120.552 120.400 0.254 0.000 6.856 36 D HA 0.000 4.791 4.640 0.252 0.000 0.175 36 D CA 0.000 54.143 54.000 0.239 0.000 0.868 36 D CB 0.000 40.972 40.800 0.287 0.000 0.688 36 D HN 0.000 8.455 8.370 0.300 0.095 0.683