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 2qbg_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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.838 122.244 120.400 0.010 0.000 2.201 2 K HA 0.408 4.728 4.320 0.000 0.000 0.278 2 K C -0.502 176.111 176.600 0.021 0.000 1.027 2 K CA -0.559 55.735 56.287 0.012 0.000 0.909 2 K CB 1.051 33.556 32.500 0.009 0.000 1.062 2 K HN 0.279 nan 8.250 nan 0.000 0.465 3 R N 0.715 121.231 120.500 0.027 0.000 2.783 3 R HA 0.040 4.380 4.340 0.000 0.000 0.276 3 R C 1.342 177.678 176.300 0.060 0.000 1.223 3 R CA 0.517 56.645 56.100 0.047 0.000 1.173 3 R CB 0.319 30.657 30.300 0.062 0.000 1.157 3 R HN 0.964 nan 8.270 nan 0.000 0.600 4 T N -2.825 111.782 114.554 0.089 0.000 3.033 4 T HA 0.084 4.434 4.350 0.000 0.000 0.248 4 T C 1.005 175.813 174.700 0.180 0.000 1.040 4 T CA -0.019 62.143 62.100 0.102 0.000 1.133 4 T CB -0.089 68.828 68.868 0.082 0.000 0.895 4 T HN 0.421 nan 8.240 nan 0.000 0.465 5 F N 3.433 123.385 119.950 0.003 0.000 2.466 5 F HA 0.337 4.864 4.527 0.000 0.000 0.363 5 F C -0.324 175.480 175.800 0.005 0.000 1.109 5 F CA -1.021 56.981 58.000 0.003 0.000 1.161 5 F CB 0.331 39.330 39.000 -0.003 0.000 1.117 5 F HN 0.066 nan 8.300 nan 0.000 0.539 6 Q N 8.555 128.320 119.800 -0.058 0.000 2.454 6 Q HA 0.281 4.621 4.340 0.000 0.000 0.255 6 Q C -2.115 173.700 176.000 -0.309 0.000 1.034 6 Q CA -2.020 53.657 55.803 -0.209 0.000 0.736 6 Q CB 1.035 29.740 28.738 -0.055 0.000 1.210 6 Q HN 0.523 nan 8.270 nan 0.000 0.500 7 P HA 0.017 nan 4.420 nan 0.000 0.266 7 P C -0.376 176.837 177.300 -0.145 0.000 1.193 7 P CA 0.225 63.084 63.100 -0.401 0.000 0.770 7 P CB 0.809 32.264 31.700 -0.409 0.000 0.836 8 S N 1.891 117.560 115.700 -0.051 0.000 2.305 8 S HA 0.032 4.502 4.470 0.000 0.000 0.208 8 S C 0.377 174.997 174.600 0.034 0.000 0.797 8 S CA -0.411 57.786 58.200 -0.006 0.000 1.007 8 S CB -0.102 63.102 63.200 0.008 0.000 1.334 8 S HN 0.242 nan 8.310 nan 0.000 0.380 9 V N 5.955 125.885 119.914 0.027 0.000 2.370 9 V HA -0.137 3.983 4.120 0.000 0.000 0.252 9 V C 2.034 178.159 176.094 0.051 0.000 1.068 9 V CA 2.552 64.878 62.300 0.045 0.000 1.061 9 V CB -0.520 31.321 31.823 0.030 0.000 0.656 9 V HN 0.874 nan 8.190 nan 0.000 0.455 10 L N -0.001 121.245 121.223 0.037 0.000 1.994 10 L HA -0.197 4.143 4.340 0.000 0.000 0.208 10 L C 2.594 179.490 176.870 0.044 0.000 1.071 10 L CA 2.654 57.515 54.840 0.034 0.000 0.745 10 L CB -0.959 41.113 42.059 0.022 0.000 0.892 10 L HN 0.397 nan 8.230 nan 0.000 0.431 11 K N -0.704 119.725 120.400 0.049 0.000 2.097 11 K HA -0.216 4.104 4.320 0.000 0.000 0.206 11 K C 2.102 178.759 176.600 0.095 0.000 1.049 11 K CA 1.328 57.649 56.287 0.058 0.000 0.933 11 K CB -0.143 32.395 32.500 0.064 0.000 0.717 11 K HN 0.263 nan 8.250 nan 0.000 0.442 12 R N 1.566 122.151 120.500 0.143 0.000 2.096 12 R HA -0.162 4.178 4.340 0.000 0.000 0.229 12 R C 1.841 178.268 176.300 0.213 0.000 1.134 12 R CA 2.260 58.505 56.100 0.242 0.000 0.917 12 R CB -0.312 30.102 30.300 0.190 0.000 0.832 12 R HN 0.262 nan 8.270 nan 0.000 0.430 13 N N 0.052 118.831 118.700 0.131 0.000 2.021 13 N HA -0.249 4.491 4.740 0.000 0.000 0.198 13 N C 1.136 176.683 175.510 0.062 0.000 1.041 13 N CA 1.818 54.929 53.050 0.101 0.000 0.862 13 N CB -0.305 38.227 38.487 0.075 0.000 1.048 13 N HN 0.347 nan 8.380 nan 0.000 0.427 14 R N 0.230 120.749 120.500 0.032 0.000 2.849 14 R HA 0.231 4.571 4.340 0.000 0.000 0.238 14 R C 0.271 176.533 176.300 -0.063 0.000 1.403 14 R CA 0.379 56.475 56.100 -0.005 0.000 1.303 14 R CB 0.344 30.643 30.300 -0.001 0.000 1.191 14 R HN 0.003 nan 8.270 nan 0.000 0.533 15 S N -1.044 114.581 115.700 -0.124 0.000 2.590 15 S HA 0.107 4.577 4.470 0.000 0.000 0.281 15 S C -0.034 174.183 174.600 -0.639 0.000 1.068 15 S CA -0.346 57.625 58.200 -0.382 0.000 1.193 15 S CB 0.377 63.300 63.200 -0.462 0.000 1.040 15 S HN 0.664 nan 8.310 nan 0.000 0.544 16 H N 0.215 119.301 119.070 0.026 0.000 3.367 16 H HA 0.425 4.981 4.556 0.000 0.000 0.257 16 H C 0.863 176.216 175.328 0.041 0.000 1.201 16 H CA -0.068 55.995 56.048 0.025 0.000 1.102 16 H CB 0.207 29.985 29.762 0.027 0.000 1.656 16 H HN 0.293 nan 8.280 nan 0.000 0.662 17 G N -0.491 108.379 108.800 0.116 0.000 2.653 17 G HA2 0.077 4.037 3.960 0.000 0.000 0.265 17 G HA3 0.077 4.037 3.960 0.000 0.000 0.265 17 G C 0.458 175.439 174.900 0.135 0.000 1.237 17 G CA -0.399 44.781 45.100 0.132 0.000 0.946 17 G HN 0.278 nan 8.290 nan 0.000 0.522 18 F N -0.068 119.899 119.950 0.028 0.000 2.074 18 F HA 0.035 4.562 4.527 0.000 0.000 0.293 18 F C 2.909 178.716 175.800 0.012 0.000 1.116 18 F CA 1.314 59.325 58.000 0.020 0.000 1.212 18 F CB 0.126 39.136 39.000 0.017 0.000 0.998 18 F HN 0.281 nan 8.300 nan 0.000 0.471 19 R N 0.068 120.672 120.500 0.173 0.000 2.293 19 R HA -0.073 4.267 4.340 0.000 0.000 0.219 19 R C 1.869 178.151 176.300 -0.030 0.000 1.091 19 R CA 0.752 56.887 56.100 0.058 0.000 1.004 19 R CB -0.510 29.852 30.300 0.103 0.000 0.865 19 R HN 0.384 nan 8.270 nan 0.000 0.469 20 A N 0.382 123.181 122.820 -0.035 0.000 1.973 20 A HA 0.014 4.334 4.320 0.000 0.000 0.210 20 A C 2.039 179.565 177.584 -0.096 0.000 1.200 20 A CA 0.185 52.190 52.037 -0.053 0.000 0.707 20 A CB 0.002 18.980 19.000 -0.036 0.000 0.862 20 A HN 0.078 nan 8.150 nan 0.000 0.461 21 R N -1.164 119.256 120.500 -0.133 0.000 2.115 21 R HA 0.065 4.405 4.340 0.000 0.000 0.226 21 R C 1.878 178.042 176.300 -0.228 0.000 1.100 21 R CA 1.237 57.239 56.100 -0.163 0.000 0.980 21 R CB -0.165 30.035 30.300 -0.167 0.000 0.875 21 R HN 0.320 nan 8.270 nan 0.000 0.445 22 M N -0.359 119.042 119.600 -0.331 0.000 2.394 22 M HA 0.057 4.537 4.480 0.000 0.000 0.264 22 M C 2.072 178.277 176.300 -0.158 0.000 1.073 22 M CA 1.028 56.144 55.300 -0.307 0.000 1.111 22 M CB -0.657 31.710 32.600 -0.388 0.000 1.401 22 M HN 0.231 nan 8.290 nan 0.000 0.448 23 A N 0.379 123.126 122.820 -0.122 0.000 1.873 23 A HA -0.118 4.202 4.320 0.000 0.000 0.218 23 A C 1.559 179.103 177.584 -0.066 0.000 1.193 23 A CA 2.103 54.095 52.037 -0.075 0.000 0.629 23 A CB -1.120 17.844 19.000 -0.061 0.000 0.826 23 A HN 0.528 nan 8.150 nan 0.000 0.447 24 T N -3.558 110.954 114.554 -0.070 0.000 2.881 24 T HA 0.451 4.801 4.350 0.000 0.000 0.278 24 T C 0.632 175.297 174.700 -0.058 0.000 0.982 24 T CA 0.111 62.178 62.100 -0.055 0.000 0.989 24 T CB 1.550 70.389 68.868 -0.049 0.000 1.058 24 T HN 0.360 nan 8.240 nan 0.000 0.529 25 K N 0.813 121.187 120.400 -0.043 0.000 2.243 25 K HA 0.111 4.431 4.320 0.000 0.000 0.201 25 K C 1.632 178.210 176.600 -0.037 0.000 1.051 25 K CA 1.270 57.534 56.287 -0.039 0.000 0.970 25 K CB -0.311 32.172 32.500 -0.028 0.000 0.755 25 K HN 0.665 nan 8.250 nan 0.000 0.465 26 N N -0.544 118.135 118.700 -0.035 0.000 2.424 26 N HA 0.041 4.781 4.740 0.000 0.000 0.178 26 N C 1.385 176.874 175.510 -0.036 0.000 1.060 26 N CA 0.633 53.666 53.050 -0.029 0.000 0.901 26 N CB 0.279 38.752 38.487 -0.023 0.000 0.979 26 N HN 0.390 nan 8.380 nan 0.000 0.451 27 G N -0.196 108.574 108.800 -0.050 0.000 2.813 27 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 27 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 27 G C 1.550 176.399 174.900 -0.086 0.000 1.150 27 G CA 0.018 45.080 45.100 -0.063 0.000 0.785 27 G HN 0.134 nan 8.290 nan 0.000 0.535 28 R N -0.267 120.185 120.500 -0.079 0.000 2.140 28 R HA 0.149 4.489 4.340 0.000 0.000 0.213 28 R C 2.573 178.845 176.300 -0.047 0.000 1.059 28 R CA 0.643 56.692 56.100 -0.085 0.000 1.000 28 R CB -0.037 30.218 30.300 -0.074 0.000 0.910 28 R HN 0.332 nan 8.270 nan 0.000 0.455 29 Q N -0.484 119.296 119.800 -0.033 0.000 2.172 29 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 29 Q C 1.932 177.925 176.000 -0.012 0.000 0.964 29 Q CA 1.328 57.120 55.803 -0.018 0.000 0.855 29 Q CB 0.197 28.926 28.738 -0.015 0.000 0.918 29 Q HN 0.161 nan 8.270 nan 0.000 0.444 30 V N 1.590 121.494 119.914 -0.017 0.000 2.282 30 V HA -0.295 3.825 4.120 0.000 0.000 0.249 30 V C 2.199 178.295 176.094 0.004 0.000 1.057 30 V CA 1.718 64.014 62.300 -0.007 0.000 1.032 30 V CB -0.651 31.166 31.823 -0.010 0.000 0.645 30 V HN 0.338 nan 8.190 nan 0.000 0.447 31 L N 0.116 121.338 121.223 -0.003 0.000 1.973 31 L HA -0.084 4.256 4.340 0.000 0.000 0.208 31 L C 2.861 179.749 176.870 0.031 0.000 1.073 31 L CA 1.628 56.485 54.840 0.028 0.000 0.746 31 L CB -1.275 40.800 42.059 0.026 0.000 0.891 31 L HN 0.323 nan 8.230 nan 0.000 0.433 32 A N 0.254 123.085 122.820 0.018 0.000 1.971 32 A HA -0.311 4.009 4.320 0.000 0.000 0.222 32 A C 2.375 179.969 177.584 0.016 0.000 1.182 32 A CA 2.335 54.383 52.037 0.019 0.000 0.649 32 A CB -0.655 18.351 19.000 0.009 0.000 0.818 32 A HN 0.314 nan 8.150 nan 0.000 0.458 33 R N -0.691 119.816 120.500 0.012 0.000 2.070 33 R HA -0.085 4.255 4.340 0.000 0.000 0.232 33 R C 2.537 178.846 176.300 0.015 0.000 1.138 33 R CA 2.001 58.108 56.100 0.010 0.000 0.936 33 R CB -0.312 29.992 30.300 0.007 0.000 0.839 33 R HN 0.603 nan 8.270 nan 0.000 0.429 34 R N -0.478 120.034 120.500 0.020 0.000 2.083 34 R HA -0.126 4.214 4.340 0.000 0.000 0.237 34 R C 2.460 178.776 176.300 0.027 0.000 1.137 34 R CA 1.707 57.822 56.100 0.024 0.000 0.951 34 R CB -0.373 29.948 30.300 0.034 0.000 0.851 34 R HN 0.156 nan 8.270 nan 0.000 0.434 35 R N 0.492 121.013 120.500 0.034 0.000 2.096 35 R HA -0.202 4.138 4.340 0.000 0.000 0.240 35 R C 2.370 178.684 176.300 0.022 0.000 1.139 35 R CA 1.783 57.903 56.100 0.033 0.000 0.952 35 R CB -0.457 29.867 30.300 0.041 0.000 0.854 35 R HN 0.282 nan 8.270 nan 0.000 0.436 36 A N 1.116 123.947 122.820 0.019 0.000 1.842 36 A HA -0.293 4.027 4.320 0.000 0.000 0.217 36 A C 2.009 179.600 177.584 0.011 0.000 1.206 36 A CA 1.961 54.006 52.037 0.013 0.000 0.630 36 A CB -0.711 18.295 19.000 0.010 0.000 0.839 36 A HN 0.348 nan 8.150 nan 0.000 0.447 37 K N -1.200 119.206 120.400 0.011 0.000 2.293 37 K HA -0.114 4.206 4.320 0.000 0.000 0.204 37 K C 0.988 177.593 176.600 0.009 0.000 1.045 37 K CA 1.178 57.470 56.287 0.008 0.000 0.933 37 K CB -0.531 31.974 32.500 0.008 0.000 0.736 37 K HN 1.111 nan 8.250 nan 0.000 0.463 38 G N 1.028 109.835 108.800 0.012 0.000 2.171 38 G HA2 -0.268 3.692 3.960 0.000 0.000 0.238 38 G HA3 -0.268 3.692 3.960 0.000 0.000 0.238 38 G C -0.311 174.596 174.900 0.012 0.000 1.039 38 G CA 0.300 45.407 45.100 0.012 0.000 0.759 38 G HN 0.304 nan 8.290 nan 0.000 0.501 39 R N -0.252 120.257 120.500 0.014 0.000 2.758 39 R HA 0.484 4.824 4.340 0.000 0.000 0.263 39 R C 1.864 178.172 176.300 0.013 0.000 1.010 39 R CA 1.192 57.300 56.100 0.014 0.000 1.114 39 R CB 0.289 30.599 30.300 0.018 0.000 0.985 39 R HN 0.653 nan 8.270 nan 0.000 0.439 40 A N 3.794 126.620 122.820 0.009 0.000 1.874 40 A HA 0.028 4.348 4.320 0.000 0.000 0.214 40 A C 0.307 177.897 177.584 0.009 0.000 1.189 40 A CA 1.082 53.123 52.037 0.007 0.000 0.615 40 A CB -0.010 18.992 19.000 0.003 0.000 0.830 40 A HN 0.562 nan 8.150 nan 0.000 0.443 41 R N -0.216 120.292 120.500 0.013 0.000 2.393 41 R HA 0.468 4.808 4.340 0.000 0.000 0.310 41 R C 0.360 176.682 176.300 0.037 0.000 0.968 41 R CA -0.693 55.419 56.100 0.020 0.000 0.867 41 R CB 1.292 31.602 30.300 0.016 0.000 1.124 41 R HN 0.197 nan 8.270 nan 0.000 0.450 42 L N 0.924 122.182 121.223 0.058 0.000 2.121 42 L HA 0.102 4.442 4.340 0.000 0.000 0.200 42 L C 0.968 177.908 176.870 0.117 0.000 1.077 42 L CA 1.711 56.610 54.840 0.098 0.000 0.766 42 L CB -0.222 41.929 42.059 0.153 0.000 0.931 42 L HN 0.751 nan 8.230 nan 0.000 0.452 43 T N -3.281 111.362 114.554 0.148 0.000 3.089 43 T HA 0.392 4.742 4.350 0.000 0.000 0.340 43 T C 0.237 175.013 174.700 0.126 0.000 1.008 43 T CA -0.475 61.716 62.100 0.152 0.000 1.096 43 T CB 1.018 70.018 68.868 0.220 0.000 1.024 43 T HN -0.070 nan 8.240 nan 0.000 0.477 44 V N 2.378 122.343 119.914 0.085 0.000 4.374 44 V HA -0.356 3.764 4.120 0.000 0.000 0.218 44 V C 2.184 178.317 176.094 0.066 0.000 0.599 44 V CA 1.405 63.745 62.300 0.067 0.000 0.843 44 V CB -3.330 28.546 31.823 0.088 0.000 0.841 44 V HN 1.576 nan 8.190 nan 0.000 1.012 45 S N -1.704 114.028 115.700 0.054 0.000 4.125 45 S HA -0.374 4.096 4.470 0.000 0.000 0.538 45 S C 0.477 175.095 174.600 0.030 0.000 0.948 45 S CA 1.972 60.190 58.200 0.029 0.000 3.413 45 S CB -0.290 62.917 63.200 0.012 0.000 2.332 45 S HN 0.832 nan 8.310 nan 0.000 0.495 46 K N 0.000 120.411 120.400 0.019 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.299 56.287 0.020 0.000 0.838 46 K CB 0.000 32.502 32.500 0.003 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543