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 1z9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRRHIVRKRT LRRLLQEREL VEPLTPSGEA PNQALLRILK ETEFKKIKVL DATA SEQUENCE GSG 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 R HA 0.000 4.306 4.340 -0.057 0.000 0.208 1 R C 0.000 176.279 176.300 -0.034 0.000 0.893 1 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 1 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 2 R N 1.627 122.104 120.500 -0.039 0.000 4.137 2 R HA 0.098 4.438 4.340 -0.001 0.000 0.082 2 R C -1.171 175.138 176.300 0.014 0.000 0.716 2 R CA -0.102 55.993 56.100 -0.008 0.000 1.733 2 R CB 0.973 31.273 30.300 -0.001 0.000 1.564 2 R HN 0.449 8.681 8.270 -0.064 0.000 0.427 3 R N -0.192 120.312 120.500 0.007 0.000 3.024 3 R HA 0.323 4.757 4.340 0.156 0.000 0.224 3 R C -1.081 175.231 176.300 0.019 0.000 1.490 3 R CA -0.701 55.445 56.100 0.077 0.000 1.057 3 R CB 1.318 31.657 30.300 0.065 0.000 1.723 3 R HN -0.092 8.170 8.270 -0.015 0.000 0.520 4 H N 0.865 119.935 119.070 0.001 0.000 2.632 4 H HA 0.288 4.845 4.556 0.001 0.000 0.258 4 H C -1.062 174.267 175.328 0.002 0.000 1.278 4 H CA -0.151 55.898 56.048 0.001 0.000 1.352 4 H CB -1.010 28.753 29.762 0.002 0.000 1.418 4 H HN 0.214 8.635 8.280 0.235 0.000 0.513 5 I N -1.280 119.315 120.570 0.042 0.000 2.710 5 I HA 0.159 4.356 4.170 0.046 0.000 0.290 5 I C -1.661 174.459 176.117 0.005 0.000 1.318 5 I CA -1.120 60.199 61.300 0.032 0.000 1.045 5 I CB 3.088 41.106 38.000 0.030 0.000 1.307 5 I HN 0.070 8.270 8.210 -0.017 0.000 0.424 6 V N 6.477 126.395 119.914 0.008 0.000 2.420 6 V HA -0.122 3.994 4.120 -0.008 0.000 0.274 6 V C -0.740 175.352 176.094 -0.002 0.000 1.003 6 V CA 1.335 63.634 62.300 -0.000 0.000 1.092 6 V CB 0.260 32.086 31.823 0.004 0.000 1.002 6 V HN 0.260 8.461 8.190 0.017 0.000 0.473 7 R N 5.312 125.807 120.500 -0.008 0.000 2.350 7 R HA 0.089 4.426 4.340 -0.004 0.000 0.199 7 R C 1.014 177.309 176.300 -0.008 0.000 0.876 7 R CA 0.634 56.729 56.100 -0.007 0.000 1.062 7 R CB 0.462 30.756 30.300 -0.010 0.000 1.263 7 R HN 0.282 8.544 8.270 -0.014 0.000 0.641 8 K N 2.412 122.805 120.400 -0.011 0.000 1.991 8 K HA -0.251 4.063 4.320 -0.010 0.000 0.212 8 K C 2.322 178.918 176.600 -0.007 0.000 1.049 8 K CA 3.430 59.711 56.287 -0.010 0.000 0.932 8 K CB -0.416 32.076 32.500 -0.013 0.000 0.717 8 K HN 0.441 8.682 8.250 -0.015 0.000 0.441 9 R N -2.715 117.781 120.500 -0.006 0.000 2.236 9 R HA -0.032 4.305 4.340 -0.004 0.000 0.208 9 R C 2.171 178.469 176.300 -0.002 0.000 1.036 9 R CA 2.275 58.373 56.100 -0.004 0.000 1.001 9 R CB -0.831 29.467 30.300 -0.003 0.000 0.896 9 R HN 0.165 8.431 8.270 -0.007 0.000 0.464 10 T N 0.869 115.422 114.554 -0.002 0.000 2.701 10 T HA -0.176 4.175 4.350 0.001 0.000 0.263 10 T C 1.586 176.286 174.700 -0.001 0.000 1.040 10 T CA 4.030 66.130 62.100 -0.000 0.000 1.147 10 T CB -0.361 68.508 68.868 0.000 0.000 0.865 10 T HN -0.438 7.662 8.240 -0.003 0.138 0.426 11 L N -1.164 120.058 121.223 -0.002 0.000 2.189 11 L HA -0.332 4.007 4.340 -0.001 0.000 0.214 11 L C 1.492 178.362 176.870 -0.001 0.000 1.097 11 L CA 3.439 58.278 54.840 -0.002 0.000 0.764 11 L CB -1.604 40.453 42.059 -0.003 0.000 0.900 11 L HN -0.175 8.053 8.230 -0.003 0.000 0.436 12 R N -0.940 119.559 120.500 -0.002 0.000 2.096 12 R HA -0.355 3.984 4.340 -0.001 0.000 0.235 12 R C 2.438 178.738 176.300 -0.001 0.000 1.127 12 R CA 3.844 59.943 56.100 -0.001 0.000 0.968 12 R CB -0.355 29.944 30.300 -0.001 0.000 0.861 12 R HN 0.011 8.131 8.270 -0.002 0.149 0.440 13 R N -0.774 119.726 120.500 -0.000 0.000 2.119 13 R HA -0.190 4.150 4.340 0.000 0.000 0.222 13 R C 1.998 178.299 176.300 0.000 0.000 1.088 13 R CA 2.700 58.800 56.100 0.000 0.000 0.984 13 R CB -0.611 29.689 30.300 0.001 0.000 0.884 13 R HN 0.046 8.184 8.270 -0.000 0.132 0.447 14 L N 0.229 121.452 121.223 0.000 0.000 2.005 14 L HA -0.244 4.097 4.340 0.001 0.000 0.207 14 L C 2.327 179.197 176.870 -0.000 0.000 1.072 14 L CA 3.256 58.096 54.840 0.000 0.000 0.744 14 L CB 0.285 42.344 42.059 0.000 0.000 0.895 14 L HN -0.635 7.481 8.230 0.000 0.114 0.433 15 L N -4.587 116.635 121.223 -0.000 0.000 2.191 15 L HA -0.336 4.004 4.340 -0.001 0.000 0.212 15 L C 1.132 178.002 176.870 -0.000 0.000 1.103 15 L CA 2.477 57.317 54.840 -0.001 0.000 0.769 15 L CB -0.245 41.813 42.059 -0.001 0.000 0.908 15 L HN 0.294 8.408 8.230 -0.001 0.116 0.438 16 Q N -4.348 115.451 119.800 -0.000 0.000 2.398 16 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 16 Q C 2.356 178.356 176.000 0.000 0.000 0.932 16 Q CA 1.680 57.483 55.803 -0.000 0.000 0.916 16 Q CB 0.490 29.228 28.738 0.000 0.000 1.024 16 Q HN -0.616 7.531 8.270 -0.000 0.123 0.504 17 E N -0.996 119.204 120.200 0.000 0.000 2.445 17 E HA -0.050 4.300 4.350 0.001 0.000 0.189 17 E C 0.579 177.180 176.600 0.001 0.000 1.069 17 E CA 0.216 56.617 56.400 0.001 0.000 0.871 17 E CB -0.347 29.354 29.700 0.001 0.000 0.991 17 E HN -0.401 7.796 8.360 0.000 0.163 0.481 18 R N -2.718 117.782 120.500 0.000 0.000 2.276 18 R HA -0.106 4.234 4.340 0.000 0.000 0.203 18 R C 0.845 177.145 176.300 0.000 0.000 1.017 18 R CA 2.045 58.145 56.100 0.000 0.000 1.010 18 R CB -0.299 30.001 30.300 -0.000 0.000 0.900 18 R HN -0.575 7.596 8.270 0.000 0.099 0.469 19 E N -1.130 119.071 120.200 0.000 0.000 2.585 19 E HA 0.057 4.407 4.350 0.000 0.000 0.206 19 E C -1.230 175.371 176.600 0.001 0.000 1.007 19 E CA -0.065 56.336 56.400 0.000 0.000 1.028 19 E CB 0.307 30.008 29.700 0.000 0.000 1.087 19 E HN -0.319 7.986 8.360 0.000 0.055 0.455 20 L N -2.579 118.645 121.223 0.001 0.000 2.455 20 L HA 0.143 4.484 4.340 0.001 0.000 0.138 20 L C -1.150 175.720 176.870 0.001 0.000 1.398 20 L CA 1.112 55.953 54.840 0.001 0.000 0.998 20 L CB 2.411 44.471 42.059 0.001 0.000 1.985 20 L HN -0.644 7.513 8.230 0.001 0.074 0.493 21 V N -5.290 114.624 119.914 0.001 0.000 2.259 21 V HA 0.441 4.562 4.120 0.001 0.000 0.267 21 V C -1.077 175.018 176.094 0.001 0.000 1.051 21 V CA -1.438 60.862 62.300 0.001 0.000 0.830 21 V CB -0.358 31.466 31.823 0.002 0.000 1.080 21 V HN -0.364 7.827 8.190 0.001 0.000 0.467 22 E N 4.816 125.016 120.200 0.001 0.000 1.686 22 E HA 0.175 4.569 4.350 0.001 -0.043 0.242 22 E C -2.170 174.430 176.600 0.001 0.000 1.064 22 E CA 1.485 57.886 56.400 0.001 0.000 1.555 22 E CB -0.758 28.942 29.700 0.001 0.000 4.074 22 E HN -0.173 8.187 8.360 0.001 0.000 0.884 23 P HA -0.181 4.239 4.420 0.000 0.000 0.213 23 P C 0.520 177.820 177.300 0.001 0.000 1.170 23 P CA 2.416 65.516 63.100 0.000 0.000 0.902 23 P CB -0.033 31.667 31.700 0.000 0.000 0.789 24 L N -8.593 112.631 121.223 0.001 0.000 2.500 24 L HA 0.340 4.681 4.340 0.001 0.000 0.219 24 L C 0.042 176.913 176.870 0.001 0.000 1.057 24 L CA 0.566 55.406 54.840 0.001 0.000 0.854 24 L CB 0.241 42.300 42.059 0.001 0.000 1.078 24 L HN -0.188 8.043 8.230 0.001 0.000 0.480 25 T N -1.249 113.306 114.554 0.001 0.000 2.762 25 T HA 0.419 4.770 4.350 0.001 0.000 0.303 25 T C -1.564 173.136 174.700 0.001 0.000 0.977 25 T CA -2.758 59.343 62.100 0.001 0.000 0.961 25 T CB 0.978 69.847 68.868 0.001 0.000 0.944 25 T HN -0.490 7.751 8.240 0.001 0.000 0.481 26 P HA -0.083 4.338 4.420 0.001 0.000 0.211 26 P C 0.964 178.265 177.300 0.002 0.000 1.179 26 P CA 2.194 65.295 63.100 0.002 0.000 0.910 26 P CB 0.361 32.062 31.700 0.002 0.000 0.785 27 S N -4.642 111.060 115.700 0.002 0.000 2.665 27 S HA 0.041 4.512 4.470 0.003 0.000 0.240 27 S C -0.181 174.421 174.600 0.003 0.000 1.081 27 S CA 0.650 58.852 58.200 0.003 0.000 0.887 27 S CB 1.205 64.407 63.200 0.003 0.000 0.805 27 S HN 0.060 8.371 8.310 0.002 0.000 0.486 28 G N 0.103 108.904 108.800 0.003 0.000 3.507 28 G HA2 0.086 4.047 3.960 0.002 0.000 0.162 28 G HA3 0.086 4.048 3.960 0.003 0.000 0.162 28 G C -0.481 174.420 174.900 0.002 0.000 1.230 28 G CA 0.171 45.273 45.100 0.003 0.000 1.412 28 G HN -0.487 7.804 8.290 0.003 0.000 0.723 29 E N 1.036 121.238 120.200 0.003 0.000 2.106 29 E HA -0.081 4.270 4.350 0.002 0.000 0.192 29 E C -0.715 175.887 176.600 0.002 0.000 0.984 29 E CA 1.291 57.692 56.400 0.003 0.000 0.806 29 E CB 0.321 30.023 29.700 0.003 0.000 0.750 29 E HN 0.336 8.698 8.360 0.003 0.000 0.458 30 A N -5.985 116.837 122.820 0.003 0.000 2.522 30 A HA 0.225 4.546 4.320 0.002 0.000 0.294 30 A C -2.432 175.153 177.584 0.003 0.000 1.001 30 A CA -0.816 51.222 52.037 0.003 0.000 0.642 30 A CB -0.068 18.933 19.000 0.003 0.000 1.326 30 A HN -0.743 7.409 8.150 0.003 0.000 0.435 31 P HA -0.116 4.306 4.420 0.003 0.000 0.219 31 P C 0.347 177.649 177.300 0.003 0.000 1.150 31 P CA 1.789 64.890 63.100 0.003 0.000 0.814 31 P CB 0.250 31.951 31.700 0.002 0.000 0.787 32 N N -1.970 116.732 118.700 0.003 0.000 2.133 32 N HA -0.346 4.396 4.740 0.004 0.000 0.193 32 N C 2.178 177.691 175.510 0.005 0.000 1.012 32 N CA 3.493 56.546 53.050 0.004 0.000 0.871 32 N CB -0.504 37.985 38.487 0.004 0.000 1.011 32 N HN 0.514 8.877 8.380 0.003 0.018 0.435 33 Q N -1.483 118.320 119.800 0.005 0.000 2.269 33 Q HA -0.092 4.251 4.340 0.006 0.000 0.201 33 Q C 1.516 177.520 176.000 0.006 0.000 0.946 33 Q CA 2.145 57.952 55.803 0.006 0.000 0.877 33 Q CB -0.009 28.732 28.738 0.005 0.000 0.963 33 Q HN -0.529 7.722 8.270 0.004 0.021 0.472 34 A N 1.497 124.320 122.820 0.005 0.000 1.855 34 A HA -0.214 4.109 4.320 0.006 0.000 0.215 34 A C 2.090 179.678 177.584 0.006 0.000 1.191 34 A CA 3.117 55.157 52.037 0.005 0.000 0.613 34 A CB -0.774 18.229 19.000 0.004 0.000 0.829 34 A HN 0.220 8.209 8.150 0.005 0.164 0.442 35 L N -3.652 117.574 121.223 0.005 0.000 2.141 35 L HA -0.298 4.045 4.340 0.004 0.000 0.209 35 L C 2.179 179.054 176.870 0.008 0.000 1.094 35 L CA 3.297 58.140 54.840 0.005 0.000 0.763 35 L CB -0.728 41.333 42.059 0.004 0.000 0.908 35 L HN -0.127 8.105 8.230 0.005 0.000 0.437 36 L N -0.937 120.291 121.223 0.008 0.000 1.994 36 L HA -0.434 3.913 4.340 0.012 0.000 0.208 36 L C 2.186 179.064 176.870 0.013 0.000 1.071 36 L CA 3.296 58.142 54.840 0.011 0.000 0.745 36 L CB -0.364 41.700 42.059 0.010 0.000 0.892 36 L HN -0.450 7.686 8.230 0.007 0.098 0.431 37 R N -1.588 118.918 120.500 0.011 0.000 2.148 37 R HA -0.243 4.106 4.340 0.014 0.000 0.223 37 R C 2.775 179.084 176.300 0.014 0.000 1.088 37 R CA 3.012 59.120 56.100 0.013 0.000 0.985 37 R CB -0.500 29.807 30.300 0.010 0.000 0.880 37 R HN 0.444 8.601 8.270 0.010 0.118 0.451 38 I N 0.608 121.185 120.570 0.012 0.000 2.235 38 I HA -0.357 3.821 4.170 0.013 0.000 0.241 38 I C 1.969 178.095 176.117 0.015 0.000 1.085 38 I CA 3.716 65.023 61.300 0.012 0.000 1.378 38 I CB 0.370 38.374 38.000 0.008 0.000 1.076 38 I HN -0.080 8.029 8.210 0.010 0.108 0.415 39 L N -1.656 119.575 121.223 0.014 0.000 2.313 39 L HA -0.249 4.099 4.340 0.013 0.000 0.214 39 L C 0.783 177.671 176.870 0.031 0.000 1.119 39 L CA 2.698 57.548 54.840 0.017 0.000 0.809 39 L CB 0.323 42.389 42.059 0.011 0.000 0.933 39 L HN 0.294 8.397 8.230 0.012 0.133 0.449 40 K N -5.014 115.404 120.400 0.030 0.000 2.323 40 K HA -0.058 4.291 4.320 0.048 0.000 0.197 40 K C 0.901 177.524 176.600 0.040 0.000 1.043 40 K CA 1.698 58.007 56.287 0.037 0.000 0.997 40 K CB 0.387 32.903 32.500 0.027 0.000 0.807 40 K HN 0.102 8.232 8.250 0.023 0.133 0.497 41 E N -2.675 117.545 120.200 0.033 0.000 2.481 41 E HA 0.174 4.545 4.350 0.034 0.000 0.198 41 E C 0.177 176.801 176.600 0.039 0.000 1.027 41 E CA 0.167 56.587 56.400 0.032 0.000 0.900 41 E CB 0.935 30.649 29.700 0.022 0.000 0.993 41 E HN -0.426 7.853 8.360 0.028 0.097 0.482 42 T N -1.572 113.007 114.554 0.042 0.000 3.262 42 T HA 0.294 4.674 4.350 0.049 0.000 0.300 42 T C 0.657 175.386 174.700 0.049 0.000 0.959 42 T CA -0.022 62.103 62.100 0.042 0.000 0.936 42 T CB 1.486 70.368 68.868 0.023 0.000 1.169 42 T HN -0.391 7.814 8.240 0.040 0.059 0.532 43 E N 3.240 123.484 120.200 0.073 0.000 2.055 43 E HA -0.355 4.025 4.350 0.030 -0.012 0.209 43 E C 1.058 177.694 176.600 0.061 0.000 1.036 43 E CA 2.879 59.328 56.400 0.081 0.000 0.849 43 E CB -0.648 29.145 29.700 0.156 0.000 0.767 43 E HN 0.416 8.821 8.360 0.075 0.000 0.461 44 F N -2.217 117.733 119.950 0.000 0.000 2.530 44 F HA -0.066 4.461 4.527 0.000 0.000 0.292 44 F C 1.181 176.981 175.800 0.000 0.000 1.109 44 F CA 2.732 60.732 58.000 0.000 0.000 1.450 44 F CB 0.435 39.435 39.000 -0.000 0.000 1.114 44 F HN -0.147 8.351 8.300 0.331 0.000 0.560 45 K N -0.478 120.018 120.400 0.161 0.000 2.001 45 K HA -0.409 3.973 4.320 0.103 0.000 0.214 45 K C 2.096 178.723 176.600 0.045 0.000 1.050 45 K CA 3.800 60.142 56.287 0.091 0.000 0.934 45 K CB -0.723 31.816 32.500 0.064 0.000 0.718 45 K HN 0.229 8.580 8.250 0.168 0.000 0.443 46 K N -2.646 117.766 120.400 0.019 0.000 2.057 46 K HA -0.238 4.084 4.320 0.003 0.000 0.206 46 K C 2.366 178.949 176.600 -0.028 0.000 1.050 46 K CA 2.745 59.029 56.287 -0.004 0.000 0.935 46 K CB -0.483 32.011 32.500 -0.011 0.000 0.715 46 K HN -0.543 7.721 8.250 0.024 0.000 0.439 47 I N -2.620 117.909 120.570 -0.068 0.000 2.142 47 I HA -0.442 3.675 4.170 -0.088 0.000 0.240 47 I C 1.407 177.479 176.117 -0.075 0.000 1.078 47 I CA 3.031 64.264 61.300 -0.112 0.000 1.343 47 I CB -0.653 37.203 38.000 -0.241 0.000 1.046 47 I HN -0.663 7.502 8.210 -0.075 0.000 0.405 48 K N -0.338 120.037 120.400 -0.042 0.000 2.160 48 K HA -0.376 3.952 4.320 0.013 0.000 0.206 48 K C 1.881 178.491 176.600 0.017 0.000 1.047 48 K CA 3.268 59.569 56.287 0.024 0.000 0.930 48 K CB -0.539 32.031 32.500 0.117 0.000 0.720 48 K HN -0.211 8.012 8.250 -0.044 0.000 0.450 49 V N -1.603 118.318 119.914 0.011 0.000 2.488 49 V HA -0.278 3.850 4.120 0.013 0.000 0.246 49 V C 2.720 178.813 176.094 -0.002 0.000 1.046 49 V CA 3.353 65.658 62.300 0.008 0.000 1.053 49 V CB -0.070 31.759 31.823 0.010 0.000 0.679 49 V HN -0.735 7.442 8.190 0.011 0.019 0.458 50 L N -1.295 119.920 121.223 -0.013 0.000 2.240 50 L HA -0.179 4.155 4.340 -0.011 0.000 0.211 50 L C 1.421 178.280 176.870 -0.019 0.000 1.106 50 L CA 1.907 56.736 54.840 -0.017 0.000 0.793 50 L CB -0.239 41.805 42.059 -0.026 0.000 0.927 50 L HN 0.242 8.267 8.230 -0.018 0.194 0.446 51 G N -3.515 105.271 108.800 -0.023 0.000 3.518 51 G HA2 0.154 4.102 3.960 -0.020 0.000 0.273 51 G HA3 0.154 4.095 3.960 -0.030 0.000 0.273 51 G C -0.038 174.857 174.900 -0.008 0.000 1.199 51 G CA -0.564 44.523 45.100 -0.021 0.000 0.899 51 G HN 0.322 8.465 8.290 -0.027 0.130 0.533 52 S N 0.803 116.501 115.700 -0.003 0.000 2.400 52 S HA -0.190 4.285 4.470 0.008 0.000 0.232 52 S C 0.319 174.921 174.600 0.002 0.000 1.025 52 S CA 2.198 60.400 58.200 0.003 0.000 0.993 52 S CB 0.544 63.746 63.200 0.004 0.000 0.808 52 S HN -0.693 7.514 8.310 -0.005 0.100 0.478 53 G N 0.000 108.799 108.800 -0.001 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 53 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 53 G HN 0.000 8.271 8.290 -0.003 0.017 0.000