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 2qov_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 4 I N -1.379 119.193 120.570 0.003 0.000 3.772 4 I HA -0.252 3.918 4.170 -0.000 0.000 0.161 4 I C 0.114 176.234 176.117 0.004 0.000 0.376 4 I CA 1.701 63.003 61.300 0.003 0.000 1.242 4 I CB -0.991 37.010 38.000 0.003 0.000 1.081 4 I HN 0.246 nan 8.210 nan 0.000 0.235 5 R N 3.506 124.009 120.500 0.004 0.000 2.309 5 R HA 0.337 4.677 4.340 -0.000 0.000 0.331 5 R C 0.014 176.318 176.300 0.007 0.000 1.116 5 R CA 0.145 56.248 56.100 0.005 0.000 0.970 5 R CB 0.057 30.359 30.300 0.004 0.000 1.024 5 R HN 0.561 nan 8.270 nan 0.000 0.472 6 E N 1.853 122.058 120.200 0.008 0.000 2.383 6 E HA 0.031 4.381 4.350 -0.000 0.000 0.264 6 E C -0.177 176.431 176.600 0.014 0.000 1.050 6 E CA 0.135 56.541 56.400 0.010 0.000 0.896 6 E CB 0.852 30.558 29.700 0.009 0.000 0.982 6 E HN 0.091 nan 8.360 nan 0.000 0.424 7 K N 3.062 123.473 120.400 0.018 0.000 2.150 7 K HA 0.137 4.457 4.320 -0.000 0.000 0.261 7 K C -0.133 176.487 176.600 0.034 0.000 1.127 7 K CA -0.386 55.916 56.287 0.026 0.000 0.989 7 K CB 0.221 32.739 32.500 0.029 0.000 1.475 7 K HN 0.323 nan 8.250 nan 0.000 0.391 8 I N 3.406 123.996 120.570 0.033 0.000 3.004 8 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 8 I C 0.344 176.502 176.117 0.068 0.000 1.144 8 I CA -0.015 61.309 61.300 0.040 0.000 1.353 8 I CB 0.752 38.771 38.000 0.032 0.000 1.417 8 I HN 0.505 nan 8.210 nan 0.000 0.602 9 K N 5.476 125.923 120.400 0.078 0.000 2.471 9 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 9 K C -1.795 174.892 176.600 0.145 0.000 0.938 9 K CA -0.736 55.637 56.287 0.143 0.000 0.796 9 K CB 1.526 34.094 32.500 0.114 0.000 1.161 9 K HN 0.186 nan 8.250 nan 0.000 0.425 10 L N 2.740 124.084 121.223 0.201 0.000 2.275 10 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 10 L C -0.191 176.888 176.870 0.349 0.000 1.046 10 L CA -0.699 54.273 54.840 0.219 0.000 0.805 10 L CB 1.540 43.692 42.059 0.155 0.000 1.193 10 L HN 0.430 nan 8.230 nan 0.000 0.426 11 V N 1.437 121.536 119.914 0.308 0.000 2.612 11 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 11 V C 0.426 176.662 176.094 0.237 0.000 1.046 11 V CA -0.833 61.629 62.300 0.270 0.000 0.946 11 V CB 1.829 33.697 31.823 0.075 0.000 1.003 11 V HN 0.805 nan 8.190 nan 0.000 0.459 12 S N 2.252 117.975 115.700 0.039 0.000 2.430 12 S HA 0.061 4.531 4.470 -0.000 0.000 0.282 12 S C 1.554 175.991 174.600 -0.271 0.000 1.186 12 S CA -0.029 57.872 58.200 -0.498 0.000 1.060 12 S CB 0.530 63.539 63.200 -0.319 0.000 0.966 12 S HN 1.084 nan 8.310 nan 0.000 0.501 13 S N 4.873 120.399 115.700 -0.290 0.000 2.420 13 S HA -0.063 4.407 4.470 -0.000 0.000 0.237 13 S C 1.108 175.639 174.600 -0.115 0.000 1.023 13 S CA 0.623 58.738 58.200 -0.142 0.000 0.991 13 S CB -0.873 62.259 63.200 -0.112 0.000 0.792 13 S HN 1.095 nan 8.310 nan 0.000 0.488 14 A N 1.121 123.851 122.820 -0.150 0.000 2.387 14 A HA 0.590 4.910 4.320 -0.000 0.000 0.251 14 A C 1.726 179.274 177.584 -0.060 0.000 1.113 14 A CA 0.038 52.021 52.037 -0.090 0.000 0.794 14 A CB -0.680 18.265 19.000 -0.092 0.000 1.069 14 A HN 0.426 nan 8.150 nan 0.000 0.506 15 G N -0.979 107.800 108.800 -0.036 0.000 2.422 15 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 15 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 15 G C 1.042 175.933 174.900 -0.014 0.000 1.140 15 G CA 1.303 46.389 45.100 -0.023 0.000 0.775 15 G HN 1.065 nan 8.290 nan 0.000 0.545 16 T N -0.100 114.448 114.554 -0.010 0.000 2.906 16 T HA 0.280 4.630 4.350 -0.000 0.000 0.329 16 T C 1.703 176.425 174.700 0.037 0.000 1.091 16 T CA 0.755 62.864 62.100 0.014 0.000 1.127 16 T CB 1.061 69.942 68.868 0.022 0.000 1.035 16 T HN 0.108 nan 8.240 nan 0.000 0.547 17 G N 1.859 110.698 108.800 0.064 0.000 2.777 17 G HA2 0.042 4.002 3.960 -0.000 0.000 0.211 17 G HA3 0.042 4.002 3.960 -0.000 0.000 0.211 17 G C 0.681 175.693 174.900 0.187 0.000 1.149 17 G CA -0.027 45.122 45.100 0.080 0.000 0.785 17 G HN 0.992 nan 8.290 nan 0.000 0.536 18 H N 0.088 119.220 119.070 0.104 0.000 2.929 18 H HA 0.304 4.860 4.556 0.000 0.000 0.358 18 H C -0.133 175.375 175.328 0.300 0.000 1.111 18 H CA 0.554 56.681 56.048 0.132 0.000 1.409 18 H CB 0.415 30.147 29.762 -0.051 0.000 1.373 18 H HN 0.121 nan 8.280 nan 0.000 0.610 19 F N 1.866 121.280 119.950 -0.894 0.000 3.016 19 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 19 F C -2.343 172.955 175.800 -0.838 0.000 1.196 19 F CA -1.315 56.349 58.000 -0.559 0.000 0.929 19 F CB 0.668 39.562 39.000 -0.178 0.000 1.440 19 F HN 0.332 nan 8.300 nan 0.000 0.505 20 Y N -0.321 119.754 120.300 -0.376 0.000 2.512 20 Y HA 0.619 5.169 4.550 -0.000 0.000 0.348 20 Y C -0.289 175.522 175.900 -0.148 0.000 0.990 20 Y CA -1.061 56.773 58.100 -0.442 0.000 1.033 20 Y CB 2.280 40.418 38.460 -0.536 0.000 1.259 20 Y HN 0.873 nan 8.280 nan 0.000 0.461 21 T N 1.555 116.155 114.554 0.077 0.000 2.841 21 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 21 T C -0.929 173.799 174.700 0.048 0.000 1.000 21 T CA -0.147 62.009 62.100 0.094 0.000 0.977 21 T CB 1.059 69.974 68.868 0.078 0.000 0.979 21 T HN 0.789 nan 8.240 nan 0.000 0.446 22 T N 1.662 116.241 114.554 0.041 0.000 2.749 22 T HA 0.584 4.934 4.350 -0.000 0.000 0.310 22 T C 0.075 174.785 174.700 0.016 0.000 1.496 22 T CA -0.047 62.058 62.100 0.009 0.000 1.006 22 T CB 1.070 69.923 68.868 -0.025 0.000 1.457 22 T HN 0.938 nan 8.240 nan 0.000 0.497 23 T N 0.659 115.216 114.554 0.006 0.000 2.753 23 T HA 0.752 5.102 4.350 -0.000 0.000 0.309 23 T C -0.122 174.583 174.700 0.007 0.000 1.043 23 T CA -0.245 61.861 62.100 0.008 0.000 0.964 23 T CB 0.799 69.669 68.868 0.004 0.000 1.206 23 T HN 0.878 nan 8.240 nan 0.000 0.528 24 K N -0.922 119.483 120.400 0.007 0.000 2.736 24 K HA 0.372 4.692 4.320 -0.000 0.000 0.290 24 K C -1.957 174.647 176.600 0.006 0.000 1.033 24 K CA -0.636 55.655 56.287 0.007 0.000 0.852 24 K CB 1.215 33.722 32.500 0.011 0.000 1.494 24 K HN 0.600 nan 8.250 nan 0.000 0.378 25 N N 1.710 120.413 118.700 0.005 0.000 2.757 25 N HA 0.155 4.895 4.740 -0.000 0.000 0.296 25 N C -0.059 175.454 175.510 0.005 0.000 1.874 25 N CA -0.216 52.837 53.050 0.004 0.000 0.885 25 N CB 0.858 39.347 38.487 0.003 0.000 1.242 25 N HN 0.617 nan 8.380 nan 0.000 0.488 26 K N 0.814 121.217 120.400 0.006 0.000 2.189 26 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 26 K C 1.428 178.030 176.600 0.004 0.000 1.046 26 K CA 1.549 57.839 56.287 0.006 0.000 0.928 26 K CB 0.107 32.610 32.500 0.006 0.000 0.720 26 K HN 0.249 nan 8.250 nan 0.000 0.458 27 R N -0.556 119.946 120.500 0.004 0.000 2.117 27 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 27 R C 1.791 178.093 176.300 0.003 0.000 1.143 27 R CA 1.913 58.015 56.100 0.003 0.000 0.968 27 R CB -0.957 29.344 30.300 0.003 0.000 0.863 27 R HN 0.629 nan 8.270 nan 0.000 0.444 28 T N -3.141 111.415 114.554 0.003 0.000 3.111 28 T HA 0.254 4.604 4.350 -0.000 0.000 0.284 28 T C 0.315 175.017 174.700 0.003 0.000 0.983 28 T CA -0.460 61.642 62.100 0.003 0.000 0.900 28 T CB 0.522 69.391 68.868 0.002 0.000 1.132 28 T HN -0.178 nan 8.240 nan 0.000 0.531 29 K N 1.689 122.091 120.400 0.004 0.000 3.157 29 K HA 0.318 4.638 4.320 -0.000 0.000 0.173 29 K C -2.775 173.829 176.600 0.006 0.000 1.127 29 K CA -1.485 54.805 56.287 0.005 0.000 0.849 29 K CB 1.731 34.234 32.500 0.005 0.000 1.038 29 K HN 0.028 nan 8.250 nan 0.000 0.603 30 P HA -0.155 nan 4.420 nan 0.000 0.222 30 P C -0.136 177.168 177.300 0.008 0.000 1.147 30 P CA 0.975 64.079 63.100 0.006 0.000 0.790 30 P CB 0.217 31.920 31.700 0.005 0.000 0.780 31 E N 0.891 121.095 120.200 0.008 0.000 2.491 31 E HA -0.066 4.284 4.350 -0.000 0.000 0.250 31 E C 0.014 176.621 176.600 0.013 0.000 1.061 31 E CA 0.180 56.586 56.400 0.010 0.000 0.942 31 E CB 0.008 29.714 29.700 0.010 0.000 0.957 31 E HN -0.013 nan 8.360 nan 0.000 0.480 32 K N 2.729 123.138 120.400 0.014 0.000 2.319 32 K HA -0.012 4.308 4.320 -0.000 0.000 0.277 32 K C -0.170 176.445 176.600 0.024 0.000 1.111 32 K CA -0.171 56.127 56.287 0.018 0.000 1.093 32 K CB -0.436 32.075 32.500 0.017 0.000 0.910 32 K HN 0.431 nan 8.250 nan 0.000 0.452 33 L N 3.915 125.154 121.223 0.026 0.000 2.540 33 L HA 0.001 4.341 4.340 -0.000 0.000 0.276 33 L C -0.446 176.452 176.870 0.046 0.000 1.212 33 L CA 1.210 56.068 54.840 0.031 0.000 0.893 33 L CB 0.069 42.144 42.059 0.026 0.000 1.138 33 L HN 0.676 nan 8.230 nan 0.000 0.491 34 E N 6.138 126.368 120.200 0.049 0.000 2.321 34 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 34 E C -0.116 176.524 176.600 0.067 0.000 0.902 34 E CA -0.343 56.098 56.400 0.069 0.000 0.758 34 E CB 1.731 31.464 29.700 0.055 0.000 1.213 34 E HN 0.730 nan 8.360 nan 0.000 0.426 35 L N 0.237 121.516 121.223 0.094 0.000 3.923 35 L HA 0.435 4.775 4.340 -0.000 0.000 0.374 35 L C -0.212 176.728 176.870 0.116 0.000 1.137 35 L CA -0.545 54.342 54.840 0.080 0.000 1.351 35 L CB 0.594 42.679 42.059 0.043 0.000 1.720 35 L HN 0.581 nan 8.230 nan 0.000 0.634 36 K N 2.098 122.613 120.400 0.191 0.000 6.958 36 K HA -0.153 4.167 4.320 -0.000 0.000 0.778 36 K C -0.893 175.868 176.600 0.268 0.000 2.415 36 K CA 1.040 57.483 56.287 0.259 0.000 1.749 36 K CB 0.012 32.615 32.500 0.173 0.000 2.102 36 K HN 0.651 nan 8.250 nan 0.000 0.285 37 K N 2.226 122.908 120.400 0.469 0.000 3.794 37 K HA 0.515 4.835 4.320 -0.000 0.000 0.302 37 K C -0.708 175.971 176.600 0.130 0.000 0.990 37 K CA -0.405 55.977 56.287 0.158 0.000 1.564 37 K CB 0.317 32.681 32.500 -0.227 0.000 3.353 37 K HN 0.309 nan 8.250 nan 0.000 1.009 38 F N 1.755 121.808 119.950 0.172 0.000 2.588 38 F HA 0.275 4.802 4.527 0.000 0.000 0.314 38 F C -1.894 174.160 175.800 0.423 0.000 1.134 38 F CA -1.295 56.729 58.000 0.040 0.000 0.961 38 F CB 1.858 40.699 39.000 -0.265 0.000 1.239 38 F HN 0.203 nan 8.300 nan 0.000 0.448 39 D N 8.201 128.374 120.400 -0.377 0.000 2.477 39 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 39 D C -2.149 173.567 176.300 -0.974 0.000 1.102 39 D CA -1.945 51.850 54.000 -0.342 0.000 0.901 39 D CB 1.998 42.804 40.800 0.009 0.000 1.026 39 D HN 0.233 nan 8.370 nan 0.000 0.515 40 P HA -0.195 nan 4.420 nan 0.000 0.217 40 P C 1.702 178.757 177.300 -0.409 0.000 1.151 40 P CA 0.737 63.343 63.100 -0.822 0.000 0.849 40 P CB 0.425 31.796 31.700 -0.548 0.000 0.787 41 V N -1.045 118.628 119.914 -0.403 0.000 2.469 41 V HA -0.179 3.941 4.120 -0.000 0.000 0.251 41 V C 2.086 178.109 176.094 -0.119 0.000 1.064 41 V CA 1.894 64.072 62.300 -0.204 0.000 1.066 41 V CB -0.955 30.780 31.823 -0.146 0.000 0.667 41 V HN 0.021 nan 8.190 nan 0.000 0.461 42 V N -1.915 117.921 119.914 -0.130 0.000 3.643 42 V HA 0.259 4.379 4.120 -0.000 0.000 0.280 42 V C 1.219 177.328 176.094 0.025 0.000 1.351 42 V CA 0.042 62.317 62.300 -0.042 0.000 1.073 42 V CB -0.526 31.281 31.823 -0.027 0.000 0.863 42 V HN 0.523 nan 8.190 nan 0.000 0.436 43 R N 0.833 121.339 120.500 0.009 0.000 3.416 43 R HA -0.172 4.168 4.340 -0.000 0.000 0.263 43 R C -0.272 176.335 176.300 0.513 0.000 1.053 43 R CA 0.514 56.810 56.100 0.326 0.000 0.705 43 R CB -0.871 29.569 30.300 0.233 0.000 1.124 43 R HN 0.465 nan 8.270 nan 0.000 0.444 44 Q N -0.705 119.399 119.800 0.506 0.000 2.379 44 Q HA 0.206 4.546 4.340 -0.000 0.000 0.278 44 Q C -1.037 175.326 176.000 0.604 0.000 1.068 44 Q CA -0.801 55.283 55.803 0.467 0.000 0.816 44 Q CB 1.554 30.423 28.738 0.219 0.000 1.387 44 Q HN 0.214 nan 8.270 nan 0.000 0.413 45 H N 0.352 119.644 119.070 0.369 0.000 2.855 45 H HA 0.328 4.884 4.556 0.000 0.000 0.238 45 H C -0.033 175.420 175.328 0.208 0.000 1.847 45 H CA 0.060 56.319 56.048 0.351 0.000 1.368 45 H CB 0.086 29.977 29.762 0.215 0.000 1.758 45 H HN 0.106 nan 8.280 nan 0.000 0.546 46 V N 2.199 122.223 119.914 0.184 0.000 3.036 46 V HA 0.164 4.284 4.120 -0.000 0.000 0.308 46 V C 0.396 176.482 176.094 -0.013 0.000 1.070 46 V CA -0.794 61.531 62.300 0.042 0.000 1.056 46 V CB 0.795 32.580 31.823 -0.064 0.000 1.084 46 V HN 0.417 nan 8.190 nan 0.000 0.471 47 I N 3.948 124.499 120.570 -0.031 0.000 2.754 47 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 47 I C -0.787 175.255 176.117 -0.125 0.000 1.166 47 I CA 0.784 62.084 61.300 -0.000 0.000 1.417 47 I CB -0.067 37.941 38.000 0.013 0.000 1.382 47 I HN 0.431 nan 8.210 nan 0.000 0.588 48 Y N 5.158 125.495 120.300 0.061 0.000 2.331 48 Y HA 0.486 5.036 4.550 -0.000 0.000 0.334 48 Y C 0.288 176.216 175.900 0.048 0.000 0.960 48 Y CA -0.535 57.604 58.100 0.065 0.000 1.130 48 Y CB 1.558 40.075 38.460 0.095 0.000 1.164 48 Y HN 0.533 nan 8.280 nan 0.000 0.458 49 K N 0.826 121.326 120.400 0.167 0.000 2.247 49 K HA 0.474 4.794 4.320 -0.000 0.000 0.264 49 K C -0.854 175.811 176.600 0.108 0.000 1.034 49 K CA -0.715 55.636 56.287 0.107 0.000 1.129 49 K CB 0.901 33.433 32.500 0.053 0.000 1.646 49 K HN 0.543 nan 8.250 nan 0.000 0.738 50 E N -0.547 119.692 120.200 0.064 0.000 6.621 50 E HA -0.184 4.166 4.350 -0.000 0.000 0.289 50 E C -2.135 174.498 176.600 0.054 0.000 1.257 50 E CA 1.128 57.557 56.400 0.048 0.000 1.311 50 E CB -1.191 28.535 29.700 0.042 0.000 0.936 50 E HN 0.756 nan 8.360 nan 0.000 0.298 51 A N 5.096 127.938 122.820 0.037 0.000 2.104 51 A HA 0.369 4.689 4.320 -0.000 0.000 0.294 51 A C 0.013 177.610 177.584 0.022 0.000 0.988 51 A CA -0.291 51.766 52.037 0.033 0.000 0.992 51 A CB 0.458 19.482 19.000 0.040 0.000 1.198 51 A HN 0.393 nan 8.150 nan 0.000 0.345 52 K N 0.000 120.410 120.400 0.017 0.000 0.000 52 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 52 K CA 0.000 56.294 56.287 0.012 0.000 0.000 52 K CB 0.000 32.505 32.500 0.009 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000