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 2ww9_1_J DATA FIRST_RESID 1 DATA SEQUENCE MANLRTQKRL AASVVGVGKR KVWLDPNETS EIAQANSRNA IRKLVKNGTI DATA SEQUENCE VKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 A N 2.632 125.431 122.820 -0.036 0.000 2.488 2 A HA 0.789 5.109 4.320 0.000 0.000 0.298 2 A C 0.169 177.738 177.584 -0.025 0.000 1.044 2 A CA 0.166 52.186 52.037 -0.028 0.000 0.693 2 A CB 1.329 20.316 19.000 -0.023 0.000 1.272 2 A HN 1.544 nan 8.150 nan 0.000 0.402 3 N N -0.079 118.608 118.700 -0.022 0.000 2.882 3 N HA -0.127 4.613 4.740 0.000 0.000 0.249 3 N C -0.335 175.162 175.510 -0.021 0.000 1.079 3 N CA 1.414 54.453 53.050 -0.019 0.000 0.800 3 N CB -1.601 36.876 38.487 -0.016 0.000 1.124 3 N HN 0.629 nan 8.380 nan 0.000 0.557 4 L N 0.234 121.442 121.223 -0.026 0.000 2.984 4 L HA 0.227 4.568 4.340 0.000 0.000 0.246 4 L C 1.990 178.845 176.870 -0.025 0.000 1.268 4 L CA -0.205 54.618 54.840 -0.029 0.000 1.054 4 L CB 0.035 42.069 42.059 -0.042 0.000 1.393 4 L HN 0.202 nan 8.230 nan 0.000 0.532 5 R N 0.218 120.707 120.500 -0.019 0.000 2.073 5 R HA -0.185 4.156 4.340 0.000 0.000 0.234 5 R C 2.099 178.392 176.300 -0.012 0.000 1.134 5 R CA 2.187 58.278 56.100 -0.014 0.000 0.952 5 R CB -0.108 30.185 30.300 -0.011 0.000 0.850 5 R HN 0.194 nan 8.270 nan 0.000 0.433 6 T N -0.088 114.459 114.554 -0.012 0.000 2.857 6 T HA -0.047 4.303 4.350 0.000 0.000 0.266 6 T C 1.686 176.380 174.700 -0.010 0.000 1.048 6 T CA 0.945 63.039 62.100 -0.009 0.000 1.139 6 T CB 0.056 68.919 68.868 -0.009 0.000 0.874 6 T HN 0.266 nan 8.240 nan 0.000 0.455 7 Q N 0.194 119.985 119.800 -0.015 0.000 2.398 7 Q HA 0.160 4.500 4.340 0.000 0.000 0.204 7 Q C 2.260 178.251 176.000 -0.016 0.000 0.932 7 Q CA 0.473 56.266 55.803 -0.016 0.000 0.916 7 Q CB 0.025 28.748 28.738 -0.025 0.000 1.024 7 Q HN 0.378 nan 8.270 nan 0.000 0.504 8 K N 0.698 121.088 120.400 -0.016 0.000 2.062 8 K HA -0.057 4.263 4.320 0.000 0.000 0.205 8 K C 1.964 178.563 176.600 -0.001 0.000 1.051 8 K CA 0.652 56.932 56.287 -0.011 0.000 0.941 8 K CB 0.010 32.502 32.500 -0.012 0.000 0.719 8 K HN 0.103 nan 8.250 nan 0.000 0.440 9 R N 0.669 121.168 120.500 -0.002 0.000 2.066 9 R HA -0.012 4.328 4.340 0.000 0.000 0.232 9 R C 2.393 178.695 176.300 0.003 0.000 1.131 9 R CA 0.925 57.026 56.100 0.001 0.000 0.955 9 R CB -0.129 30.170 30.300 -0.001 0.000 0.851 9 R HN 0.067 nan 8.270 nan 0.000 0.432 10 L N 0.012 121.236 121.223 0.001 0.000 2.072 10 L HA -0.023 4.317 4.340 0.000 0.000 0.205 10 L C 2.663 179.537 176.870 0.007 0.000 1.079 10 L CA 1.098 55.940 54.840 0.003 0.000 0.752 10 L CB -0.407 41.652 42.059 0.000 0.000 0.906 10 L HN 0.278 nan 8.230 nan 0.000 0.436 11 A N -0.006 122.818 122.820 0.007 0.000 1.930 11 A HA -0.104 4.216 4.320 0.000 0.000 0.217 11 A C 2.499 180.095 177.584 0.021 0.000 1.175 11 A CA 1.538 53.583 52.037 0.015 0.000 0.627 11 A CB -0.587 18.422 19.000 0.014 0.000 0.815 11 A HN 0.379 nan 8.150 nan 0.000 0.443 12 A N -0.950 121.881 122.820 0.019 0.000 1.930 12 A HA -0.064 4.256 4.320 0.000 0.000 0.217 12 A C 2.445 180.039 177.584 0.017 0.000 1.175 12 A CA 1.984 54.034 52.037 0.021 0.000 0.627 12 A CB -0.841 18.170 19.000 0.018 0.000 0.815 12 A HN 0.502 nan 8.150 nan 0.000 0.443 13 S N -1.000 114.708 115.700 0.013 0.000 2.383 13 S HA -0.105 4.365 4.470 0.000 0.000 0.227 13 S C 1.836 176.443 174.600 0.011 0.000 1.026 13 S CA 1.475 59.682 58.200 0.011 0.000 0.981 13 S CB -0.331 62.874 63.200 0.008 0.000 0.818 13 S HN 0.373 nan 8.310 nan 0.000 0.472 14 V N 1.850 121.772 119.914 0.013 0.000 3.041 14 V HA 0.053 4.173 4.120 0.000 0.000 0.260 14 V C 1.755 177.858 176.094 0.016 0.000 1.105 14 V CA 1.461 63.769 62.300 0.013 0.000 1.125 14 V CB 0.480 32.311 31.823 0.014 0.000 0.730 14 V HN 0.610 nan 8.190 nan 0.000 0.479 15 V N -2.012 117.914 119.914 0.019 0.000 3.578 15 V HA 0.562 4.682 4.120 0.000 0.000 0.290 15 V C 1.210 177.314 176.094 0.018 0.000 1.376 15 V CA 0.392 62.705 62.300 0.021 0.000 1.083 15 V CB -0.591 31.249 31.823 0.029 0.000 0.911 15 V HN 0.736 nan 8.190 nan 0.000 0.433 16 G N 0.198 109.007 108.800 0.015 0.000 2.367 16 G HA2 -0.116 3.844 3.960 0.000 0.000 0.295 16 G HA3 -0.116 3.844 3.960 0.000 0.000 0.295 16 G C -0.393 174.515 174.900 0.014 0.000 1.019 16 G CA 0.706 45.813 45.100 0.013 0.000 1.224 16 G HN 1.213 nan 8.290 nan 0.000 0.510 17 V N -0.346 119.577 119.914 0.016 0.000 3.181 17 V HA 0.858 4.978 4.120 0.000 0.000 0.308 17 V C 1.295 177.399 176.094 0.017 0.000 1.214 17 V CA 0.361 62.672 62.300 0.018 0.000 1.053 17 V CB 1.965 33.802 31.823 0.023 0.000 1.069 17 V HN 0.867 nan 8.190 nan 0.000 0.441 18 G N 0.401 109.211 108.800 0.017 0.000 2.920 18 G HA2 0.124 4.084 3.960 0.000 0.000 0.208 18 G HA3 0.124 4.084 3.960 0.000 0.000 0.208 18 G C 0.678 175.588 174.900 0.016 0.000 1.159 18 G CA 0.787 45.896 45.100 0.015 0.000 0.784 18 G HN 0.973 nan 8.290 nan 0.000 0.535 19 K N -2.458 117.954 120.400 0.021 0.000 3.582 19 K HA -0.182 4.138 4.320 0.000 0.000 0.257 19 K C 1.662 178.278 176.600 0.027 0.000 1.145 19 K CA 0.983 57.283 56.287 0.021 0.000 1.005 19 K CB -0.867 31.642 32.500 0.014 0.000 1.309 19 K HN 0.242 nan 8.250 nan 0.000 0.540 20 R N 2.155 122.672 120.500 0.029 0.000 2.075 20 R HA 0.133 4.473 4.340 0.000 0.000 0.226 20 R C 1.618 177.948 176.300 0.051 0.000 1.114 20 R CA 1.893 58.013 56.100 0.034 0.000 0.972 20 R CB 0.057 30.373 30.300 0.027 0.000 0.869 20 R HN 0.244 nan 8.270 nan 0.000 0.437 21 K N -0.400 120.029 120.400 0.049 0.000 2.057 21 K HA 0.002 4.322 4.320 0.000 0.000 0.206 21 K C 0.426 177.082 176.600 0.093 0.000 1.050 21 K CA 0.925 57.248 56.287 0.059 0.000 0.935 21 K CB -0.275 32.249 32.500 0.041 0.000 0.715 21 K HN 0.027 nan 8.250 nan 0.000 0.439 22 V N 1.023 120.991 119.914 0.090 0.000 2.763 22 V HA -0.052 4.068 4.120 0.000 0.000 0.306 22 V C -0.971 175.236 176.094 0.188 0.000 1.059 22 V CA 0.161 62.533 62.300 0.121 0.000 1.138 22 V CB 0.366 32.236 31.823 0.078 0.000 0.940 22 V HN 0.311 nan 8.190 nan 0.000 0.489 23 W N 6.616 127.916 121.300 -0.000 0.000 2.819 23 W HA 0.686 5.346 4.660 -0.000 0.000 0.337 23 W C -1.760 174.759 176.519 -0.000 0.000 1.077 23 W CA -0.919 56.426 57.345 -0.000 0.000 1.226 23 W CB 1.550 31.010 29.460 -0.000 0.000 1.419 23 W HN 0.454 nan 8.180 nan 0.000 0.502 24 L N 4.883 125.757 121.223 -0.581 0.000 2.385 24 L HA 0.275 4.615 4.340 0.000 0.000 0.273 24 L C -0.268 175.816 176.870 -1.309 0.000 0.990 24 L CA -0.585 53.875 54.840 -0.633 0.000 0.821 24 L CB 1.652 43.505 42.059 -0.342 0.000 1.279 24 L HN 0.397 nan 8.230 nan 0.000 0.412 25 D N 3.522 123.269 120.400 -1.089 0.000 2.424 25 D HA 0.152 4.792 4.640 0.000 0.000 0.244 25 D C -1.702 174.322 176.300 -0.460 0.000 1.134 25 D CA -0.886 52.584 54.000 -0.884 0.000 0.881 25 D CB 1.378 42.019 40.800 -0.265 0.000 1.191 25 D HN 0.278 nan 8.370 nan 0.000 0.445 26 P HA -0.025 nan 4.420 nan 0.000 0.218 26 P C 0.789 178.033 177.300 -0.093 0.000 1.152 26 P CA 0.705 63.709 63.100 -0.161 0.000 0.826 26 P CB 0.204 31.855 31.700 -0.082 0.000 0.790 27 N N -0.074 118.593 118.700 -0.055 0.000 2.171 27 N HA -0.115 4.625 4.740 0.000 0.000 0.184 27 N C 0.984 176.475 175.510 -0.032 0.000 1.021 27 N CA 1.068 54.104 53.050 -0.024 0.000 0.854 27 N CB -0.184 38.308 38.487 0.008 0.000 0.994 27 N HN 0.060 nan 8.380 nan 0.000 0.426 28 E N -0.811 119.363 120.200 -0.043 0.000 2.411 28 E HA 0.026 4.376 4.350 0.000 0.000 0.204 28 E C 0.490 177.055 176.600 -0.059 0.000 1.059 28 E CA -0.153 56.225 56.400 -0.036 0.000 1.112 28 E CB 0.357 30.047 29.700 -0.017 0.000 1.168 28 E HN 0.254 nan 8.360 nan 0.000 0.445 29 T N -0.292 114.215 114.554 -0.078 0.000 2.833 29 T HA -0.144 4.206 4.350 0.000 0.000 0.269 29 T C 1.965 176.628 174.700 -0.062 0.000 1.054 29 T CA 1.739 63.785 62.100 -0.091 0.000 1.135 29 T CB 0.050 68.858 68.868 -0.099 0.000 0.869 29 T HN 0.107 nan 8.240 nan 0.000 0.466 30 S N 0.928 116.601 115.700 -0.044 0.000 2.383 30 S HA -0.055 4.415 4.470 0.000 0.000 0.227 30 S C 1.940 176.524 174.600 -0.028 0.000 1.026 30 S CA 0.902 59.082 58.200 -0.032 0.000 0.981 30 S CB -0.188 62.998 63.200 -0.024 0.000 0.818 30 S HN 0.580 nan 8.310 nan 0.000 0.472 31 E N 1.053 121.237 120.200 -0.027 0.000 2.216 31 E HA 0.108 4.458 4.350 0.000 0.000 0.192 31 E C 1.894 178.482 176.600 -0.021 0.000 0.988 31 E CA 0.379 56.767 56.400 -0.019 0.000 0.834 31 E CB -0.297 29.395 29.700 -0.012 0.000 0.772 31 E HN 0.533 nan 8.360 nan 0.000 0.479 32 I N 1.149 121.698 120.570 -0.034 0.000 2.353 32 I HA -0.159 4.011 4.170 0.000 0.000 0.248 32 I C 2.333 178.430 176.117 -0.032 0.000 1.119 32 I CA 0.953 62.231 61.300 -0.037 0.000 1.417 32 I CB -0.259 37.704 38.000 -0.062 0.000 1.078 32 I HN -0.032 nan 8.210 nan 0.000 0.421 33 A N -0.212 122.588 122.820 -0.034 0.000 2.066 33 A HA -0.156 4.164 4.320 0.000 0.000 0.218 33 A C 1.753 179.325 177.584 -0.020 0.000 1.157 33 A CA 0.869 52.889 52.037 -0.028 0.000 0.670 33 A CB -0.318 18.664 19.000 -0.029 0.000 0.804 33 A HN 0.359 nan 8.150 nan 0.000 0.453 34 Q N -0.239 119.550 119.800 -0.017 0.000 3.091 34 Q HA 0.638 4.978 4.340 0.000 0.000 0.301 34 Q C 0.152 176.147 176.000 -0.009 0.000 1.337 34 Q CA 0.338 56.134 55.803 -0.012 0.000 1.083 34 Q CB -0.065 28.666 28.738 -0.010 0.000 1.477 34 Q HN 0.422 nan 8.270 nan 0.000 0.537 35 A N 1.808 124.623 122.820 -0.009 0.000 1.857 35 A HA 0.337 4.657 4.320 0.000 0.000 0.192 35 A C 0.442 178.023 177.584 -0.005 0.000 2.203 35 A CA 0.497 52.530 52.037 -0.006 0.000 1.377 35 A CB 0.120 19.116 19.000 -0.007 0.000 0.976 35 A HN 0.613 nan 8.150 nan 0.000 0.594 36 N N -2.000 116.696 118.700 -0.006 0.000 2.955 36 N HA -0.143 4.597 4.740 0.000 0.000 0.230 36 N C 0.099 175.607 175.510 -0.003 0.000 0.891 36 N CA 1.121 54.168 53.050 -0.005 0.000 1.002 36 N CB -0.985 37.499 38.487 -0.005 0.000 1.063 36 N HN 0.551 nan 8.380 nan 0.000 0.601 37 S N -1.259 114.440 115.700 -0.001 0.000 2.634 37 S HA 0.555 5.025 4.470 0.000 0.000 0.296 37 S C 0.414 175.015 174.600 0.002 0.000 1.104 37 S CA -0.773 57.428 58.200 0.000 0.000 0.920 37 S CB 1.709 64.909 63.200 0.001 0.000 1.111 37 S HN 0.226 nan 8.310 nan 0.000 0.493 38 R N 1.139 121.640 120.500 0.003 0.000 2.297 38 R HA 0.194 4.534 4.340 0.000 0.000 0.197 38 R C 0.779 177.082 176.300 0.006 0.000 0.943 38 R CA 0.404 56.507 56.100 0.004 0.000 1.038 38 R CB -0.093 30.209 30.300 0.004 0.000 0.957 38 R HN 0.537 nan 8.270 nan 0.000 0.484 39 N N -0.277 118.426 118.700 0.005 0.000 2.220 39 N HA 0.104 4.844 4.740 0.000 0.000 0.195 39 N C 1.107 176.620 175.510 0.006 0.000 1.123 39 N CA 0.211 53.264 53.050 0.006 0.000 0.874 39 N CB 0.578 39.068 38.487 0.005 0.000 0.995 39 N HN 0.121 nan 8.380 nan 0.000 0.498 40 A N 0.556 123.379 122.820 0.005 0.000 1.930 40 A HA 0.041 4.361 4.320 0.000 0.000 0.215 40 A C 1.881 179.469 177.584 0.007 0.000 1.176 40 A CA 0.678 52.718 52.037 0.005 0.000 0.632 40 A CB -0.627 18.375 19.000 0.002 0.000 0.819 40 A HN 0.457 nan 8.150 nan 0.000 0.445 41 I N -3.654 116.921 120.570 0.008 0.000 3.059 41 I HA 0.014 4.184 4.170 0.000 0.000 0.270 41 I C 2.111 178.237 176.117 0.016 0.000 1.238 41 I CA 0.664 61.971 61.300 0.011 0.000 1.478 41 I CB -0.336 37.670 38.000 0.010 0.000 1.097 41 I HN 0.100 nan 8.210 nan 0.000 0.455 42 R N 1.913 122.422 120.500 0.014 0.000 2.075 42 R HA -0.136 4.204 4.340 0.000 0.000 0.232 42 R C 2.375 178.685 176.300 0.017 0.000 1.126 42 R CA 1.733 57.842 56.100 0.015 0.000 0.963 42 R CB -0.230 30.077 30.300 0.012 0.000 0.858 42 R HN 0.412 nan 8.270 nan 0.000 0.435 43 K N 1.104 121.513 120.400 0.015 0.000 2.057 43 K HA -0.121 4.199 4.320 0.000 0.000 0.207 43 K C 1.945 178.557 176.600 0.021 0.000 1.049 43 K CA 1.198 57.495 56.287 0.015 0.000 0.931 43 K CB -0.069 32.438 32.500 0.012 0.000 0.714 43 K HN 0.091 nan 8.250 nan 0.000 0.440 44 L N 0.584 121.820 121.223 0.022 0.000 2.083 44 L HA -0.152 4.188 4.340 0.000 0.000 0.209 44 L C 2.373 179.271 176.870 0.046 0.000 1.083 44 L CA 0.675 55.533 54.840 0.030 0.000 0.752 44 L CB -0.310 41.764 42.059 0.024 0.000 0.899 44 L HN 0.046 nan 8.230 nan 0.000 0.433 45 V N -0.032 119.907 119.914 0.042 0.000 2.358 45 V HA -0.293 3.827 4.120 0.000 0.000 0.246 45 V C 2.547 178.666 176.094 0.042 0.000 1.047 45 V CA 1.788 64.118 62.300 0.049 0.000 1.035 45 V CB -0.422 31.425 31.823 0.040 0.000 0.658 45 V HN 0.404 nan 8.190 nan 0.000 0.452 46 K N 0.051 120.469 120.400 0.031 0.000 2.097 46 K HA -0.158 4.162 4.320 0.000 0.000 0.205 46 K C 1.918 178.534 176.600 0.027 0.000 1.050 46 K CA 1.674 57.976 56.287 0.025 0.000 0.938 46 K CB -0.139 32.372 32.500 0.018 0.000 0.718 46 K HN 0.547 nan 8.250 nan 0.000 0.442 47 N N -0.914 117.806 118.700 0.033 0.000 2.120 47 N HA -0.092 4.649 4.740 0.000 0.000 0.188 47 N C 0.857 176.397 175.510 0.050 0.000 1.024 47 N CA 1.426 54.498 53.050 0.037 0.000 0.852 47 N CB 0.157 38.667 38.487 0.039 0.000 1.003 47 N HN 0.392 nan 8.380 nan 0.000 0.424 48 G N -1.690 107.151 108.800 0.068 0.000 2.154 48 G HA2 -0.195 3.765 3.960 0.000 0.000 0.186 48 G HA3 -0.195 3.765 3.960 0.000 0.000 0.186 48 G C 0.794 175.798 174.900 0.172 0.000 1.000 48 G CA 0.397 45.550 45.100 0.088 0.000 0.664 48 G HN 0.285 nan 8.290 nan 0.000 0.513 49 T N 0.393 115.042 114.554 0.159 0.000 2.985 49 T HA 0.293 4.643 4.350 0.000 0.000 0.266 49 T C 1.103 175.936 174.700 0.223 0.000 1.076 49 T CA 1.011 63.219 62.100 0.181 0.000 1.135 49 T CB 0.311 69.225 68.868 0.077 0.000 0.890 49 T HN 0.465 nan 8.240 nan 0.000 0.480 50 I N 2.354 123.044 120.570 0.200 0.000 2.436 50 I HA 0.501 4.671 4.170 0.000 0.000 0.289 50 I C -0.371 175.887 176.117 0.236 0.000 1.010 50 I CA -1.091 60.340 61.300 0.217 0.000 1.098 50 I CB 1.969 40.032 38.000 0.105 0.000 1.266 50 I HN -0.067 nan 8.210 nan 0.000 0.434 51 V N 2.924 123.032 119.914 0.323 0.000 3.164 51 V HA 0.683 4.803 4.120 0.000 0.000 0.313 51 V C -0.947 175.229 176.094 0.137 0.000 1.188 51 V CA -0.862 61.527 62.300 0.149 0.000 1.058 51 V CB 2.197 34.013 31.823 -0.012 0.000 1.110 51 V HN 0.780 nan 8.190 nan 0.000 0.453 52 K N 1.164 121.593 120.400 0.049 0.000 2.471 52 K HA 0.552 4.872 4.320 0.000 0.000 0.252 52 K C -0.845 175.758 176.600 0.005 0.000 0.938 52 K CA -0.755 55.559 56.287 0.045 0.000 0.796 52 K CB 2.032 34.551 32.500 0.031 0.000 1.161 52 K HN 0.824 nan 8.250 nan 0.000 0.425 53 K N 0.000 120.410 120.400 0.017 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.283 56.287 -0.006 0.000 0.000 53 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000