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 2qbe_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 55.304 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 0.410 4.730 4.320 -0.000 0.000 0.278 2 K C -0.533 176.080 176.600 0.021 0.000 1.027 2 K CA -0.561 55.732 56.287 0.012 0.000 0.909 2 K CB 1.051 33.557 32.500 0.009 0.000 1.062 2 K HN 0.283 nan 8.250 nan 0.000 0.465 3 R N 0.760 121.276 120.500 0.027 0.000 2.783 3 R HA 0.041 4.381 4.340 -0.000 0.000 0.276 3 R C 1.336 177.672 176.300 0.060 0.000 1.223 3 R CA 0.504 56.632 56.100 0.047 0.000 1.173 3 R CB 0.372 30.709 30.300 0.062 0.000 1.157 3 R HN 0.968 nan 8.270 nan 0.000 0.600 4 T N -2.765 111.843 114.554 0.089 0.000 3.010 4 T HA 0.076 4.426 4.350 -0.000 0.000 0.252 4 T C 1.023 175.831 174.700 0.181 0.000 1.047 4 T CA 0.010 62.171 62.100 0.102 0.000 1.140 4 T CB -0.096 68.820 68.868 0.081 0.000 0.885 4 T HN 0.428 nan 8.240 nan 0.000 0.464 5 F N 3.420 123.372 119.950 0.003 0.000 2.494 5 F HA 0.326 4.853 4.527 0.000 0.000 0.369 5 F C -0.325 175.478 175.800 0.004 0.000 1.098 5 F CA -1.022 56.980 58.000 0.002 0.000 1.154 5 F CB 0.323 39.321 39.000 -0.004 0.000 1.103 5 F HN 0.069 nan 8.300 nan 0.000 0.549 6 Q N 8.550 128.330 119.800 -0.033 0.000 2.454 6 Q HA 0.281 4.621 4.340 -0.000 0.000 0.255 6 Q C -2.119 173.708 176.000 -0.288 0.000 1.034 6 Q CA -2.029 53.658 55.803 -0.193 0.000 0.736 6 Q CB 1.039 29.749 28.738 -0.046 0.000 1.210 6 Q HN 0.521 nan 8.270 nan 0.000 0.500 7 P HA 0.015 nan 4.420 nan 0.000 0.264 7 P C -0.379 176.839 177.300 -0.136 0.000 1.179 7 P CA 0.233 63.102 63.100 -0.386 0.000 0.763 7 P CB 0.804 32.263 31.700 -0.402 0.000 0.806 8 S N 1.974 117.647 115.700 -0.044 0.000 2.305 8 S HA 0.036 4.506 4.470 -0.000 0.000 0.208 8 S C 0.385 175.007 174.600 0.037 0.000 0.797 8 S CA -0.440 57.759 58.200 -0.001 0.000 1.007 8 S CB -0.056 63.151 63.200 0.013 0.000 1.334 8 S HN 0.235 nan 8.310 nan 0.000 0.380 9 V N 5.940 125.871 119.914 0.029 0.000 2.370 9 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 9 V C 2.044 178.170 176.094 0.052 0.000 1.068 9 V CA 2.544 64.872 62.300 0.046 0.000 1.061 9 V CB -0.519 31.323 31.823 0.031 0.000 0.656 9 V HN 0.874 nan 8.190 nan 0.000 0.455 10 L N 0.017 121.263 121.223 0.038 0.000 1.994 10 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 10 L C 2.595 179.493 176.870 0.046 0.000 1.071 10 L CA 2.664 57.526 54.840 0.036 0.000 0.745 10 L CB -0.961 41.112 42.059 0.023 0.000 0.892 10 L HN 0.398 nan 8.230 nan 0.000 0.431 11 K N -0.706 119.725 120.400 0.052 0.000 2.097 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 11 K C 2.098 178.758 176.600 0.100 0.000 1.049 11 K CA 1.332 57.656 56.287 0.061 0.000 0.933 11 K CB -0.155 32.386 32.500 0.067 0.000 0.717 11 K HN 0.265 nan 8.250 nan 0.000 0.442 12 R N 1.597 122.184 120.500 0.145 0.000 2.096 12 R HA -0.165 4.175 4.340 -0.000 0.000 0.229 12 R C 1.835 178.266 176.300 0.219 0.000 1.134 12 R CA 2.272 58.517 56.100 0.243 0.000 0.917 12 R CB -0.315 30.097 30.300 0.187 0.000 0.832 12 R HN 0.261 nan 8.270 nan 0.000 0.430 13 N N 0.047 118.827 118.700 0.133 0.000 2.021 13 N HA -0.249 4.491 4.740 -0.000 0.000 0.198 13 N C 1.128 176.677 175.510 0.065 0.000 1.041 13 N CA 1.824 54.936 53.050 0.103 0.000 0.862 13 N CB -0.305 38.228 38.487 0.076 0.000 1.048 13 N HN 0.347 nan 8.380 nan 0.000 0.427 14 R N 0.222 120.743 120.500 0.035 0.000 2.849 14 R HA 0.233 4.573 4.340 -0.000 0.000 0.238 14 R C 0.251 176.514 176.300 -0.060 0.000 1.403 14 R CA 0.380 56.479 56.100 -0.003 0.000 1.303 14 R CB 0.336 30.637 30.300 0.001 0.000 1.191 14 R HN 0.004 nan 8.270 nan 0.000 0.533 15 S N -1.049 114.580 115.700 -0.119 0.000 2.590 15 S HA 0.106 4.576 4.470 -0.000 0.000 0.281 15 S C -0.052 174.162 174.600 -0.644 0.000 1.068 15 S CA -0.349 57.624 58.200 -0.378 0.000 1.193 15 S CB 0.378 63.307 63.200 -0.450 0.000 1.040 15 S HN 0.666 nan 8.310 nan 0.000 0.544 16 H N 0.210 119.294 119.070 0.025 0.000 3.480 16 H HA 0.426 4.982 4.556 -0.000 0.000 0.257 16 H C 0.865 176.217 175.328 0.040 0.000 1.196 16 H CA -0.073 55.989 56.048 0.023 0.000 1.100 16 H CB 0.180 29.957 29.762 0.025 0.000 1.683 16 H HN 0.293 nan 8.280 nan 0.000 0.702 17 G N -0.484 108.386 108.800 0.117 0.000 2.653 17 G HA2 0.076 4.036 3.960 -0.000 0.000 0.265 17 G HA3 0.076 4.036 3.960 -0.000 0.000 0.265 17 G C 0.453 175.434 174.900 0.134 0.000 1.237 17 G CA -0.390 44.789 45.100 0.132 0.000 0.946 17 G HN 0.278 nan 8.290 nan 0.000 0.522 18 F N -0.117 119.850 119.950 0.028 0.000 2.098 18 F HA 0.051 4.578 4.527 -0.000 0.000 0.294 18 F C 2.904 178.711 175.800 0.012 0.000 1.107 18 F CA 1.270 59.281 58.000 0.019 0.000 1.234 18 F CB 0.131 39.141 39.000 0.017 0.000 1.002 18 F HN 0.275 nan 8.300 nan 0.000 0.472 19 R N 0.060 120.666 120.500 0.176 0.000 2.293 19 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 19 R C 1.879 178.162 176.300 -0.029 0.000 1.091 19 R CA 0.763 56.901 56.100 0.062 0.000 1.004 19 R CB -0.498 29.866 30.300 0.106 0.000 0.865 19 R HN 0.382 nan 8.270 nan 0.000 0.469 20 A N 0.388 123.188 122.820 -0.033 0.000 1.973 20 A HA 0.012 4.332 4.320 -0.000 0.000 0.210 20 A C 2.038 179.565 177.584 -0.096 0.000 1.200 20 A CA 0.186 52.191 52.037 -0.053 0.000 0.707 20 A CB -0.000 18.978 19.000 -0.036 0.000 0.862 20 A HN 0.078 nan 8.150 nan 0.000 0.461 21 R N -1.163 119.257 120.500 -0.133 0.000 2.115 21 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 21 R C 1.867 178.031 176.300 -0.227 0.000 1.100 21 R CA 1.233 57.235 56.100 -0.164 0.000 0.980 21 R CB -0.163 30.035 30.300 -0.170 0.000 0.875 21 R HN 0.320 nan 8.270 nan 0.000 0.445 22 M N -0.376 119.029 119.600 -0.325 0.000 2.419 22 M HA 0.064 4.544 4.480 -0.000 0.000 0.264 22 M C 2.076 178.283 176.300 -0.155 0.000 1.082 22 M CA 1.025 56.145 55.300 -0.300 0.000 1.119 22 M CB -0.655 31.720 32.600 -0.375 0.000 1.398 22 M HN 0.232 nan 8.290 nan 0.000 0.453 23 A N 0.402 123.150 122.820 -0.120 0.000 1.873 23 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 23 A C 1.568 179.113 177.584 -0.065 0.000 1.193 23 A CA 2.140 54.132 52.037 -0.074 0.000 0.629 23 A CB -1.142 17.822 19.000 -0.061 0.000 0.826 23 A HN 0.529 nan 8.150 nan 0.000 0.447 24 T N -3.563 110.950 114.554 -0.070 0.000 2.881 24 T HA 0.450 4.800 4.350 -0.000 0.000 0.278 24 T C 0.633 175.298 174.700 -0.058 0.000 0.982 24 T CA 0.120 62.187 62.100 -0.055 0.000 0.989 24 T CB 1.532 70.371 68.868 -0.049 0.000 1.058 24 T HN 0.368 nan 8.240 nan 0.000 0.529 25 K N 0.736 121.110 120.400 -0.043 0.000 2.243 25 K HA 0.123 4.443 4.320 -0.000 0.000 0.201 25 K C 1.623 178.200 176.600 -0.038 0.000 1.051 25 K CA 1.227 57.490 56.287 -0.039 0.000 0.970 25 K CB -0.293 32.190 32.500 -0.028 0.000 0.755 25 K HN 0.667 nan 8.250 nan 0.000 0.465 26 N N -0.539 118.140 118.700 -0.036 0.000 2.415 26 N HA 0.041 4.781 4.740 -0.000 0.000 0.176 26 N C 1.392 176.880 175.510 -0.036 0.000 1.042 26 N CA 0.608 53.639 53.050 -0.030 0.000 0.902 26 N CB 0.284 38.757 38.487 -0.024 0.000 0.986 26 N HN 0.387 nan 8.380 nan 0.000 0.447 27 G N -0.160 108.610 108.800 -0.051 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 1.548 176.396 174.900 -0.087 0.000 1.150 27 G CA 0.021 45.082 45.100 -0.064 0.000 0.785 27 G HN 0.132 nan 8.290 nan 0.000 0.535 28 R N -0.261 120.191 120.500 -0.080 0.000 2.140 28 R HA 0.148 4.488 4.340 -0.000 0.000 0.213 28 R C 2.576 178.847 176.300 -0.049 0.000 1.059 28 R CA 0.651 56.700 56.100 -0.086 0.000 1.000 28 R CB -0.040 30.215 30.300 -0.074 0.000 0.910 28 R HN 0.333 nan 8.270 nan 0.000 0.455 29 Q N -0.496 119.284 119.800 -0.034 0.000 2.172 29 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 29 Q C 1.934 177.926 176.000 -0.013 0.000 0.964 29 Q CA 1.312 57.103 55.803 -0.019 0.000 0.855 29 Q CB 0.189 28.918 28.738 -0.015 0.000 0.918 29 Q HN 0.159 nan 8.270 nan 0.000 0.444 30 V N 1.578 121.481 119.914 -0.019 0.000 2.282 30 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 30 V C 2.196 178.292 176.094 0.002 0.000 1.057 30 V CA 1.720 64.015 62.300 -0.008 0.000 1.032 30 V CB -0.626 31.190 31.823 -0.012 0.000 0.645 30 V HN 0.340 nan 8.190 nan 0.000 0.447 31 L N 0.063 121.283 121.223 -0.005 0.000 1.973 31 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 31 L C 2.854 179.742 176.870 0.029 0.000 1.073 31 L CA 1.649 56.504 54.840 0.025 0.000 0.746 31 L CB -1.281 40.790 42.059 0.020 0.000 0.891 31 L HN 0.326 nan 8.230 nan 0.000 0.433 32 A N 0.231 123.061 122.820 0.017 0.000 1.971 32 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 32 A C 2.373 179.966 177.584 0.016 0.000 1.182 32 A CA 2.341 54.389 52.037 0.018 0.000 0.649 32 A CB -0.657 18.348 19.000 0.008 0.000 0.818 32 A HN 0.317 nan 8.150 nan 0.000 0.458 33 R N -0.687 119.820 120.500 0.011 0.000 2.070 33 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 33 R C 2.534 178.842 176.300 0.014 0.000 1.138 33 R CA 1.988 58.094 56.100 0.010 0.000 0.936 33 R CB -0.311 29.993 30.300 0.006 0.000 0.839 33 R HN 0.603 nan 8.270 nan 0.000 0.429 34 R N -0.484 120.028 120.500 0.020 0.000 2.083 34 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 34 R C 2.462 178.778 176.300 0.026 0.000 1.137 34 R CA 1.697 57.812 56.100 0.024 0.000 0.951 34 R CB -0.367 29.953 30.300 0.034 0.000 0.851 34 R HN 0.157 nan 8.270 nan 0.000 0.434 35 R N 0.495 121.015 120.500 0.034 0.000 2.096 35 R HA -0.195 4.145 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 1.759 57.879 56.100 0.033 0.000 0.952 35 R CB -0.441 29.883 30.300 0.040 0.000 0.854 35 R HN 0.278 nan 8.270 nan 0.000 0.436 36 A N 1.121 123.952 122.820 0.018 0.000 1.849 36 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 36 A C 2.015 179.605 177.584 0.011 0.000 1.202 36 A CA 1.957 54.002 52.037 0.013 0.000 0.629 36 A CB -0.697 18.309 19.000 0.010 0.000 0.834 36 A HN 0.346 nan 8.150 nan 0.000 0.447 37 K N -1.234 119.173 120.400 0.011 0.000 2.228 37 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 37 K C 0.996 177.601 176.600 0.009 0.000 1.045 37 K CA 1.207 57.499 56.287 0.009 0.000 0.931 37 K CB -0.511 31.994 32.500 0.008 0.000 0.727 37 K HN 1.101 nan 8.250 nan 0.000 0.458 38 G N 0.998 109.805 108.800 0.013 0.000 2.171 38 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.238 38 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.238 38 G C -0.327 174.581 174.900 0.012 0.000 1.039 38 G CA 0.279 45.387 45.100 0.012 0.000 0.759 38 G HN 0.301 nan 8.290 nan 0.000 0.501 39 R N -0.222 120.287 120.500 0.015 0.000 2.758 39 R HA 0.485 4.825 4.340 -0.000 0.000 0.263 39 R C 1.868 178.177 176.300 0.014 0.000 1.010 39 R CA 1.190 57.298 56.100 0.014 0.000 1.114 39 R CB 0.295 30.606 30.300 0.019 0.000 0.985 39 R HN 0.653 nan 8.270 nan 0.000 0.439 40 A N 3.831 126.657 122.820 0.010 0.000 1.872 40 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 40 A C 0.322 177.912 177.584 0.010 0.000 1.187 40 A CA 1.097 53.139 52.037 0.007 0.000 0.614 40 A CB -0.019 18.983 19.000 0.004 0.000 0.826 40 A HN 0.564 nan 8.150 nan 0.000 0.442 41 R N -0.271 120.238 120.500 0.014 0.000 2.393 41 R HA 0.469 4.809 4.340 -0.000 0.000 0.310 41 R C 0.365 176.688 176.300 0.038 0.000 0.968 41 R CA -0.699 55.413 56.100 0.021 0.000 0.867 41 R CB 1.276 31.586 30.300 0.017 0.000 1.124 41 R HN 0.199 nan 8.270 nan 0.000 0.450 42 L N 0.885 122.143 121.223 0.060 0.000 2.185 42 L HA 0.109 4.449 4.340 -0.000 0.000 0.198 42 L C 0.953 177.894 176.870 0.118 0.000 1.079 42 L CA 1.696 56.596 54.840 0.099 0.000 0.780 42 L CB -0.203 41.950 42.059 0.156 0.000 0.955 42 L HN 0.758 nan 8.230 nan 0.000 0.462 43 T N -3.258 111.386 114.554 0.149 0.000 3.089 43 T HA 0.388 4.738 4.350 -0.000 0.000 0.340 43 T C 0.233 175.009 174.700 0.127 0.000 1.008 43 T CA -0.466 61.725 62.100 0.152 0.000 1.096 43 T CB 0.991 69.990 68.868 0.218 0.000 1.024 43 T HN -0.076 nan 8.240 nan 0.000 0.477 44 V N 2.424 122.389 119.914 0.085 0.000 4.374 44 V HA -0.355 3.765 4.120 -0.000 0.000 0.218 44 V C 2.180 178.314 176.094 0.066 0.000 0.599 44 V CA 1.419 63.760 62.300 0.067 0.000 0.843 44 V CB -3.326 28.549 31.823 0.087 0.000 0.841 44 V HN 1.580 nan 8.190 nan 0.000 1.012 45 S N -1.713 114.020 115.700 0.055 0.000 4.125 45 S HA -0.373 4.097 4.470 -0.000 0.000 0.538 45 S C 0.475 175.093 174.600 0.031 0.000 0.948 45 S CA 1.964 60.182 58.200 0.030 0.000 3.413 45 S CB -0.288 62.919 63.200 0.013 0.000 2.332 45 S HN 0.825 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