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 2qbi_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.204 122.611 120.400 0.011 0.000 2.297 2 K HA 0.280 4.600 4.320 -0.000 0.000 0.286 2 K C -0.424 176.190 176.600 0.023 0.000 1.053 2 K CA -0.329 55.966 56.287 0.013 0.000 0.940 2 K CB 0.799 33.305 32.500 0.010 0.000 1.019 2 K HN 0.267 nan 8.250 nan 0.000 0.475 3 R N 1.208 121.727 120.500 0.031 0.000 2.747 3 R HA 0.039 4.379 4.340 -0.000 0.000 0.278 3 R C 0.103 176.445 176.300 0.071 0.000 1.153 3 R CA 0.017 56.149 56.100 0.052 0.000 1.206 3 R CB 0.810 31.151 30.300 0.069 0.000 1.161 3 R HN 0.682 nan 8.270 nan 0.000 0.589 4 T N 1.196 115.807 114.554 0.095 0.000 3.598 4 T HA 0.413 4.763 4.350 -0.000 0.000 0.343 4 T C -0.800 174.036 174.700 0.228 0.000 1.697 4 T CA -0.270 61.898 62.100 0.113 0.000 1.247 4 T CB -1.119 67.792 68.868 0.071 0.000 1.210 4 T HN 0.424 nan 8.240 nan 0.000 0.820 5 F N 3.167 123.117 119.950 -0.000 0.000 3.798 5 F HA 0.186 4.713 4.527 0.000 0.000 0.386 5 F C -1.404 174.395 175.800 -0.002 0.000 0.924 5 F CA -0.940 57.058 58.000 -0.003 0.000 1.658 5 F CB 0.654 39.649 39.000 -0.008 0.000 2.209 5 F HN 0.159 nan 8.300 nan 0.000 0.861 6 Q N 6.568 126.277 119.800 -0.151 0.000 2.466 6 Q HA 0.340 4.680 4.340 -0.000 0.000 0.242 6 Q C -2.209 173.584 176.000 -0.346 0.000 1.046 6 Q CA -1.814 53.833 55.803 -0.260 0.000 0.841 6 Q CB 1.106 29.786 28.738 -0.097 0.000 1.193 6 Q HN 0.389 nan 8.270 nan 0.000 0.508 7 P HA -0.015 nan 4.420 nan 0.000 0.264 7 P C -0.430 176.772 177.300 -0.164 0.000 1.183 7 P CA 0.188 63.039 63.100 -0.415 0.000 0.763 7 P CB 0.799 32.238 31.700 -0.434 0.000 0.807 8 S N 2.408 118.067 115.700 -0.069 0.000 2.423 8 S HA 0.099 4.569 4.470 -0.000 0.000 0.213 8 S C 0.664 175.272 174.600 0.013 0.000 1.131 8 S CA -0.661 57.526 58.200 -0.022 0.000 1.155 8 S CB 0.336 63.535 63.200 -0.002 0.000 1.202 8 S HN 0.256 nan 8.310 nan 0.000 0.441 9 V N 5.991 125.909 119.914 0.007 0.000 2.313 9 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 9 V C 1.974 178.090 176.094 0.037 0.000 1.070 9 V CA 2.691 65.005 62.300 0.024 0.000 1.057 9 V CB -0.572 31.260 31.823 0.015 0.000 0.653 9 V HN 0.876 nan 8.190 nan 0.000 0.450 10 L N -0.521 120.720 121.223 0.030 0.000 1.955 10 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 10 L C 2.741 179.642 176.870 0.052 0.000 1.072 10 L CA 2.577 57.438 54.840 0.035 0.000 0.755 10 L CB -0.484 41.590 42.059 0.024 0.000 0.888 10 L HN 0.350 nan 8.230 nan 0.000 0.432 11 K N -0.578 119.856 120.400 0.057 0.000 2.001 11 K HA -0.302 4.018 4.320 -0.000 0.000 0.214 11 K C 2.088 178.766 176.600 0.130 0.000 1.050 11 K CA 1.953 58.288 56.287 0.081 0.000 0.934 11 K CB -0.472 32.079 32.500 0.084 0.000 0.718 11 K HN 0.217 nan 8.250 nan 0.000 0.443 12 R N 1.402 121.986 120.500 0.139 0.000 2.168 12 R HA -0.259 4.081 4.340 -0.000 0.000 0.242 12 R C 1.927 178.348 176.300 0.201 0.000 1.123 12 R CA 2.546 58.751 56.100 0.175 0.000 0.928 12 R CB -0.426 29.933 30.300 0.099 0.000 0.873 12 R HN 0.367 nan 8.270 nan 0.000 0.434 13 N N -0.375 118.400 118.700 0.125 0.000 2.084 13 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 13 N C 1.358 176.927 175.510 0.099 0.000 1.030 13 N CA 1.398 54.514 53.050 0.110 0.000 0.849 13 N CB -0.197 38.337 38.487 0.078 0.000 1.012 13 N HN 0.383 nan 8.380 nan 0.000 0.423 14 R N 0.115 120.662 120.500 0.078 0.000 2.423 14 R HA 0.273 4.613 4.340 -0.000 0.000 0.248 14 R C 0.444 176.755 176.300 0.018 0.000 1.019 14 R CA 0.321 56.448 56.100 0.044 0.000 1.119 14 R CB 0.431 30.750 30.300 0.033 0.000 1.176 14 R HN -0.043 nan 8.270 nan 0.000 0.526 15 S N -0.761 114.959 115.700 0.033 0.000 2.784 15 S HA 0.123 4.593 4.470 -0.000 0.000 0.266 15 S C -0.119 174.236 174.600 -0.409 0.000 1.079 15 S CA -0.292 57.823 58.200 -0.141 0.000 0.989 15 S CB 0.435 63.606 63.200 -0.047 0.000 0.926 15 S HN 0.581 nan 8.310 nan 0.000 0.497 16 H N 0.415 119.500 119.070 0.026 0.000 3.007 16 H HA 0.451 5.007 4.556 -0.000 0.000 0.251 16 H C 0.602 175.955 175.328 0.041 0.000 1.188 16 H CA -0.341 55.722 56.048 0.025 0.000 1.017 16 H CB 0.050 29.829 29.762 0.028 0.000 1.805 16 H HN 0.276 nan 8.280 nan 0.000 0.659 17 G N -0.610 108.271 108.800 0.135 0.000 2.507 17 G HA2 0.169 4.129 3.960 -0.000 0.000 0.271 17 G HA3 0.169 4.129 3.960 -0.000 0.000 0.271 17 G C 0.674 175.654 174.900 0.132 0.000 1.189 17 G CA -0.528 44.655 45.100 0.138 0.000 0.859 17 G HN 0.301 nan 8.290 nan 0.000 0.542 18 F N 1.029 120.998 119.950 0.032 0.000 2.015 18 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 18 F C 2.927 178.735 175.800 0.014 0.000 1.141 18 F CA 2.232 60.245 58.000 0.022 0.000 1.192 18 F CB -0.011 39.000 39.000 0.018 0.000 0.957 18 F HN 0.466 nan 8.300 nan 0.000 0.491 19 R N 0.151 120.738 120.500 0.145 0.000 2.115 19 R HA -0.271 4.069 4.340 -0.000 0.000 0.239 19 R C 2.435 178.684 176.300 -0.086 0.000 1.133 19 R CA 1.705 57.812 56.100 0.012 0.000 0.935 19 R CB -1.173 29.185 30.300 0.097 0.000 0.853 19 R HN 0.501 nan 8.270 nan 0.000 0.433 20 A N 1.102 123.902 122.820 -0.034 0.000 1.869 20 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 20 A C 1.756 179.279 177.584 -0.101 0.000 1.203 20 A CA 1.463 53.468 52.037 -0.053 0.000 0.638 20 A CB -0.520 18.461 19.000 -0.031 0.000 0.831 20 A HN 0.279 nan 8.150 nan 0.000 0.450 21 R N -0.744 119.684 120.500 -0.120 0.000 4.860 21 R HA 0.225 4.565 4.340 -0.000 0.000 0.191 21 R C 0.279 176.416 176.300 -0.271 0.000 1.936 21 R CA 0.160 56.169 56.100 -0.150 0.000 1.609 21 R CB -0.188 30.055 30.300 -0.095 0.000 1.392 21 R HN 0.512 nan 8.270 nan 0.000 0.844 22 M N -1.382 118.073 119.600 -0.241 0.000 1.728 22 M HA 0.071 4.551 4.480 -0.000 0.000 0.337 22 M C 1.041 177.248 176.300 -0.154 0.000 0.845 22 M CA 0.353 55.488 55.300 -0.275 0.000 1.132 22 M CB -0.078 32.259 32.600 -0.438 0.000 2.233 22 M HN 0.339 nan 8.290 nan 0.000 0.808 23 A N 0.970 123.720 122.820 -0.117 0.000 2.216 23 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 23 A C 1.173 178.719 177.584 -0.063 0.000 1.160 23 A CA 1.830 53.822 52.037 -0.074 0.000 0.725 23 A CB -0.661 18.305 19.000 -0.057 0.000 0.784 23 A HN 0.513 nan 8.150 nan 0.000 0.472 24 T N -3.976 110.534 114.554 -0.073 0.000 2.930 24 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 24 T C 0.756 175.422 174.700 -0.057 0.000 1.052 24 T CA -0.106 61.959 62.100 -0.058 0.000 1.017 24 T CB 1.773 70.608 68.868 -0.055 0.000 1.137 24 T HN 0.064 nan 8.240 nan 0.000 0.511 25 K N 1.712 122.086 120.400 -0.043 0.000 1.985 25 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 25 K C 1.669 178.246 176.600 -0.039 0.000 1.047 25 K CA 2.360 58.625 56.287 -0.037 0.000 0.932 25 K CB -0.805 31.678 32.500 -0.027 0.000 0.716 25 K HN 0.689 nan 8.250 nan 0.000 0.439 26 N N -0.135 118.543 118.700 -0.036 0.000 2.459 26 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 26 N C 1.596 177.080 175.510 -0.043 0.000 1.046 26 N CA 0.981 54.011 53.050 -0.033 0.000 0.904 26 N CB -0.311 38.159 38.487 -0.028 0.000 0.964 26 N HN 0.425 nan 8.380 nan 0.000 0.444 27 G N 1.092 109.857 108.800 -0.058 0.000 2.421 27 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 27 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 27 G C 1.609 176.453 174.900 -0.093 0.000 1.171 27 G CA 0.492 45.544 45.100 -0.079 0.000 0.775 27 G HN 0.273 nan 8.290 nan 0.000 0.543 28 R N -0.260 120.183 120.500 -0.094 0.000 2.161 28 R HA 0.111 4.451 4.340 -0.000 0.000 0.213 28 R C 2.430 178.700 176.300 -0.049 0.000 1.055 28 R CA 0.613 56.657 56.100 -0.093 0.000 0.996 28 R CB -0.205 30.041 30.300 -0.089 0.000 0.901 28 R HN 0.363 nan 8.270 nan 0.000 0.456 29 Q N 1.021 120.798 119.800 -0.039 0.000 2.541 29 Q HA -0.050 4.290 4.340 -0.000 0.000 0.215 29 Q C 1.131 177.121 176.000 -0.017 0.000 0.977 29 Q CA 0.600 56.389 55.803 -0.023 0.000 0.934 29 Q CB 0.428 29.153 28.738 -0.021 0.000 0.988 29 Q HN 0.205 nan 8.270 nan 0.000 0.521 30 V N -0.328 119.572 119.914 -0.023 0.000 2.599 30 V HA -0.133 3.987 4.120 -0.000 0.000 0.237 30 V C 2.061 178.155 176.094 0.000 0.000 1.081 30 V CA 0.630 62.923 62.300 -0.012 0.000 1.107 30 V CB -0.207 31.605 31.823 -0.017 0.000 0.808 30 V HN 0.325 nan 8.190 nan 0.000 0.486 31 L N 0.713 121.933 121.223 -0.005 0.000 2.042 31 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 31 L C 2.699 179.589 176.870 0.034 0.000 1.076 31 L CA 1.838 56.694 54.840 0.028 0.000 0.749 31 L CB -0.910 41.167 42.059 0.031 0.000 0.893 31 L HN 0.395 nan 8.230 nan 0.000 0.432 32 A N -0.035 122.796 122.820 0.019 0.000 2.019 32 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 32 A C 2.406 180.000 177.584 0.017 0.000 1.164 32 A CA 1.722 53.771 52.037 0.020 0.000 0.644 32 A CB -0.531 18.475 19.000 0.010 0.000 0.805 32 A HN 0.327 nan 8.150 nan 0.000 0.449 33 R N -0.816 119.691 120.500 0.013 0.000 2.153 33 R HA 0.046 4.386 4.340 -0.000 0.000 0.218 33 R C 2.245 178.555 176.300 0.016 0.000 1.072 33 R CA 1.115 57.222 56.100 0.011 0.000 0.990 33 R CB -0.102 30.202 30.300 0.007 0.000 0.889 33 R HN 0.522 nan 8.270 nan 0.000 0.452 34 R N -1.086 119.428 120.500 0.023 0.000 2.112 34 R HA 0.104 4.444 4.340 -0.000 0.000 0.216 34 R C 2.224 178.542 176.300 0.029 0.000 1.080 34 R CA 0.652 56.768 56.100 0.027 0.000 0.996 34 R CB -0.033 30.290 30.300 0.037 0.000 0.902 34 R HN 0.065 nan 8.270 nan 0.000 0.449 35 R N 0.588 121.109 120.500 0.035 0.000 2.073 35 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 35 R C 2.264 178.578 176.300 0.024 0.000 1.134 35 R CA 1.572 57.693 56.100 0.035 0.000 0.952 35 R CB -0.273 30.052 30.300 0.042 0.000 0.850 35 R HN 0.186 nan 8.270 nan 0.000 0.433 36 A N 1.075 123.907 122.820 0.020 0.000 1.865 36 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 36 A C 1.980 179.572 177.584 0.013 0.000 1.191 36 A CA 1.599 53.644 52.037 0.014 0.000 0.623 36 A CB -0.455 18.552 19.000 0.012 0.000 0.826 36 A HN 0.236 nan 8.150 nan 0.000 0.444 37 K N -0.828 119.579 120.400 0.013 0.000 2.442 37 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 37 K C 0.701 177.308 176.600 0.012 0.000 1.044 37 K CA 0.633 56.926 56.287 0.011 0.000 0.948 37 K CB -0.587 31.920 32.500 0.011 0.000 0.762 37 K HN 0.802 nan 8.250 nan 0.000 0.472 38 G N 1.987 110.796 108.800 0.014 0.000 2.381 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.281 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.281 38 G C -0.577 174.332 174.900 0.013 0.000 0.984 38 G CA 0.271 45.380 45.100 0.014 0.000 1.339 38 G HN 0.264 nan 8.290 nan 0.000 0.485 39 R N 0.367 120.878 120.500 0.018 0.000 2.457 39 R HA 0.780 5.120 4.340 -0.000 0.000 0.284 39 R C 1.502 177.811 176.300 0.016 0.000 1.024 39 R CA 0.440 56.550 56.100 0.017 0.000 1.025 39 R CB 0.962 31.276 30.300 0.022 0.000 1.063 39 R HN 0.626 nan 8.270 nan 0.000 0.493 40 A N 3.207 126.033 122.820 0.011 0.000 1.855 40 A HA 0.055 4.375 4.320 -0.000 0.000 0.213 40 A C 0.523 178.113 177.584 0.010 0.000 1.195 40 A CA 0.918 52.960 52.037 0.008 0.000 0.610 40 A CB -0.120 18.882 19.000 0.005 0.000 0.837 40 A HN 0.520 nan 8.150 nan 0.000 0.444 41 R N 0.991 121.499 120.500 0.014 0.000 2.296 41 R HA 0.275 4.615 4.340 -0.000 0.000 0.327 41 R C 0.933 177.254 176.300 0.035 0.000 1.137 41 R CA -0.344 55.767 56.100 0.019 0.000 1.020 41 R CB 0.444 30.754 30.300 0.016 0.000 1.110 41 R HN 0.367 nan 8.270 nan 0.000 0.499 42 L N 1.528 122.777 121.223 0.045 0.000 1.989 42 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 42 L C 0.235 177.169 176.870 0.107 0.000 1.071 42 L CA 2.152 57.040 54.840 0.081 0.000 0.749 42 L CB -0.178 41.942 42.059 0.101 0.000 0.890 42 L HN 0.668 nan 8.230 nan 0.000 0.431 43 T N -3.564 111.060 114.554 0.117 0.000 3.867 43 T HA 0.291 4.641 4.350 -0.000 0.000 0.308 43 T C -0.180 174.589 174.700 0.115 0.000 0.716 43 T CA -0.563 61.614 62.100 0.128 0.000 1.031 43 T CB 0.415 69.392 68.868 0.182 0.000 1.062 43 T HN -0.127 nan 8.240 nan 0.000 0.482 44 V N 2.062 122.021 119.914 0.076 0.000 5.746 44 V HA -0.318 3.802 4.120 -0.000 0.000 0.220 44 V C 2.289 178.420 176.094 0.063 0.000 0.688 44 V CA 1.212 63.548 62.300 0.060 0.000 0.550 44 V CB -2.855 29.008 31.823 0.066 0.000 0.219 44 V HN 1.174 nan 8.190 nan 0.000 0.512 45 S N -0.444 115.283 115.700 0.044 0.000 2.456 45 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 45 S C 0.793 175.409 174.600 0.027 0.000 1.046 45 S CA 1.905 60.120 58.200 0.026 0.000 1.175 45 S CB 0.085 63.288 63.200 0.005 0.000 1.129 45 S HN 0.905 nan 8.310 nan 0.000 0.420 46 K N 0.000 120.413 120.400 0.021 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.300 56.287 0.021 0.000 0.838 46 K CB 0.000 32.508 32.500 0.012 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543