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 2z4k_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.483 176.600 -0.195 0.000 1.382 19 E CA 0.000 56.245 56.400 -0.259 0.000 0.976 19 E CB 0.000 29.548 29.700 -0.253 0.000 0.812 20 I N -1.684 118.800 120.570 -0.143 0.000 4.526 20 I HA 0.470 4.640 4.170 0.000 0.000 0.330 20 I C 0.187 176.265 176.117 -0.065 0.000 1.323 20 I CA -0.466 60.767 61.300 -0.111 0.000 1.218 20 I CB 1.034 38.955 38.000 -0.132 0.000 1.233 20 I HN -0.138 nan 8.210 nan 0.000 0.430 21 D N 0.769 121.124 120.400 -0.074 0.000 2.457 21 D HA 0.194 4.834 4.640 0.000 0.000 0.240 21 D C -0.006 176.256 176.300 -0.063 0.000 1.041 21 D CA -0.540 53.405 54.000 -0.092 0.000 0.861 21 D CB 2.278 42.979 40.800 -0.164 0.000 1.394 21 D HN 0.208 nan 8.370 nan 0.000 0.473 22 Y N 1.795 122.063 120.300 -0.055 0.000 2.389 22 Y HA 0.219 4.769 4.550 -0.000 0.000 0.292 22 Y C 1.801 177.681 175.900 -0.033 0.000 1.117 22 Y CA 0.393 58.460 58.100 -0.055 0.000 1.195 22 Y CB -0.208 38.211 38.460 -0.068 0.000 1.076 22 Y HN 0.160 nan 8.280 nan 0.000 0.548 23 K N 0.464 120.491 120.400 -0.622 0.000 2.280 23 K HA -0.145 4.175 4.320 0.000 0.000 0.202 23 K C 0.664 177.177 176.600 -0.144 0.000 1.047 23 K CA 1.289 57.379 56.287 -0.329 0.000 0.942 23 K CB -0.228 32.008 32.500 -0.441 0.000 0.739 23 K HN 0.189 nan 8.250 nan 0.000 0.457 24 D N 1.935 122.253 120.400 -0.137 0.000 2.848 24 D HA -0.037 4.603 4.640 0.000 0.000 0.232 24 D C 1.050 177.345 176.300 -0.009 0.000 1.107 24 D CA -0.058 53.904 54.000 -0.064 0.000 1.020 24 D CB -0.305 40.460 40.800 -0.058 0.000 1.148 24 D HN 0.323 nan 8.370 nan 0.000 0.453 25 I N -1.615 118.955 120.570 0.000 0.000 2.315 25 I HA -0.286 3.884 4.170 0.000 0.000 0.251 25 I C 1.935 178.070 176.117 0.030 0.000 1.125 25 I CA 1.143 62.459 61.300 0.027 0.000 1.392 25 I CB -0.387 37.630 38.000 0.028 0.000 1.065 25 I HN 0.076 nan 8.210 nan 0.000 0.424 26 A N 2.136 124.966 122.820 0.018 0.000 1.824 26 A HA -0.176 4.144 4.320 0.000 0.000 0.215 26 A C 2.396 179.999 177.584 0.032 0.000 1.209 26 A CA 2.933 54.979 52.037 0.016 0.000 0.614 26 A CB -1.529 17.473 19.000 0.004 0.000 0.852 26 A HN 0.511 nan 8.150 nan 0.000 0.447 27 T N 1.055 115.638 114.554 0.049 0.000 2.653 27 T HA -0.198 4.152 4.350 0.000 0.000 0.268 27 T C 1.778 176.608 174.700 0.217 0.000 1.035 27 T CA 1.772 63.938 62.100 0.110 0.000 1.154 27 T CB -0.632 68.314 68.868 0.129 0.000 0.862 27 T HN 0.356 nan 8.240 nan 0.000 0.441 28 L N 0.477 121.823 121.223 0.206 0.000 2.191 28 L HA -0.061 4.279 4.340 0.000 0.000 0.212 28 L C 2.614 179.601 176.870 0.195 0.000 1.103 28 L CA 1.166 56.175 54.840 0.281 0.000 0.769 28 L CB -0.559 41.577 42.059 0.128 0.000 0.908 28 L HN 0.211 nan 8.230 nan 0.000 0.438 29 K N 0.554 121.004 120.400 0.082 0.000 2.442 29 K HA -0.142 4.178 4.320 0.000 0.000 0.198 29 K C 1.271 177.851 176.600 -0.035 0.000 1.044 29 K CA 1.022 57.326 56.287 0.028 0.000 0.948 29 K CB 0.034 32.541 32.500 0.012 0.000 0.762 29 K HN 0.380 nan 8.250 nan 0.000 0.472 30 N N -0.996 117.628 118.700 -0.127 0.000 2.424 30 N HA -0.036 4.704 4.740 0.000 0.000 0.178 30 N C -0.235 174.991 175.510 -0.472 0.000 1.060 30 N CA 0.603 53.443 53.050 -0.350 0.000 0.901 30 N CB 0.357 38.513 38.487 -0.551 0.000 0.979 30 N HN 0.169 nan 8.380 nan 0.000 0.451 31 Y N 0.354 120.655 120.300 0.002 0.000 2.774 31 Y HA 0.495 5.045 4.550 0.000 0.000 0.305 31 Y C -0.321 175.580 175.900 0.002 0.000 1.067 31 Y CA -0.412 57.690 58.100 0.003 0.000 1.304 31 Y CB 0.095 38.556 38.460 0.002 0.000 1.209 31 Y HN -0.148 nan 8.280 nan 0.000 0.543 32 I N 0.016 120.631 120.570 0.075 0.000 2.692 32 I HA 0.214 4.384 4.170 0.000 0.000 0.293 32 I C 0.042 176.176 176.117 0.028 0.000 1.200 32 I CA -1.009 60.326 61.300 0.057 0.000 1.036 32 I CB 2.484 40.517 38.000 0.056 0.000 1.258 32 I HN 0.068 nan 8.210 nan 0.000 0.421 33 T N 0.874 115.446 114.554 0.030 0.000 2.816 33 T HA 0.229 4.579 4.350 0.000 0.000 0.282 33 T C 0.575 175.289 174.700 0.023 0.000 0.993 33 T CA -0.361 61.752 62.100 0.021 0.000 0.994 33 T CB 0.921 69.803 68.868 0.023 0.000 1.025 33 T HN 0.561 nan 8.240 nan 0.000 0.529 34 E N 0.739 120.950 120.200 0.018 0.000 2.357 34 E HA 0.188 4.538 4.350 0.000 0.000 0.194 34 E C 0.680 177.297 176.600 0.028 0.000 1.177 34 E CA 0.059 56.472 56.400 0.021 0.000 0.998 34 E CB -0.331 29.378 29.700 0.015 0.000 1.106 34 E HN 0.543 nan 8.360 nan 0.000 0.470 35 S N -1.409 114.312 115.700 0.034 0.000 2.787 35 S HA 0.402 4.872 4.470 0.000 0.000 0.255 35 S C 1.415 176.048 174.600 0.055 0.000 1.051 35 S CA -0.152 58.073 58.200 0.041 0.000 1.124 35 S CB 1.196 64.418 63.200 0.036 0.000 1.104 35 S HN 0.465 nan 8.310 nan 0.000 0.623 36 G N 3.154 111.988 108.800 0.056 0.000 2.579 36 G HA2 -0.332 3.628 3.960 0.000 0.000 0.222 36 G HA3 -0.332 3.628 3.960 0.000 0.000 0.222 36 G C 0.148 175.079 174.900 0.052 0.000 1.201 36 G CA 0.053 45.193 45.100 0.066 0.000 0.710 36 G HN 0.649 nan 8.290 nan 0.000 0.516 37 K N 3.216 123.646 120.400 0.051 0.000 2.524 37 K HA 0.398 4.718 4.320 0.000 0.000 0.279 37 K C 1.271 177.894 176.600 0.039 0.000 0.993 37 K CA 0.032 56.343 56.287 0.041 0.000 1.030 37 K CB 0.915 33.440 32.500 0.041 0.000 0.891 37 K HN 0.845 nan 8.250 nan 0.000 0.488 38 I N 0.504 121.095 120.570 0.035 0.000 3.060 38 I HA 0.033 4.203 4.170 0.000 0.000 0.285 38 I C 0.274 176.425 176.117 0.058 0.000 1.190 38 I CA -0.728 60.602 61.300 0.051 0.000 1.363 38 I CB 0.283 38.307 38.000 0.040 0.000 1.396 38 I HN 0.586 nan 8.210 nan 0.000 0.607 39 V N 1.457 121.422 119.914 0.084 0.000 2.546 39 V HA 0.490 4.610 4.120 0.000 0.000 0.284 39 V C -2.315 173.825 176.094 0.077 0.000 1.050 39 V CA -1.564 60.781 62.300 0.075 0.000 0.981 39 V CB 0.146 32.017 31.823 0.080 0.000 0.990 39 V HN 0.750 nan 8.190 nan 0.000 0.474 40 P HA 0.099 nan 4.420 nan 0.000 0.270 40 P C 0.965 178.299 177.300 0.058 0.000 1.227 40 P CA 0.187 63.315 63.100 0.046 0.000 0.788 40 P CB 0.632 32.352 31.700 0.033 0.000 0.926 41 S N 0.853 116.581 115.700 0.046 0.000 2.414 41 S HA -0.099 4.371 4.470 0.000 0.000 0.227 41 S C 1.654 176.280 174.600 0.042 0.000 1.022 41 S CA 0.677 58.906 58.200 0.049 0.000 0.958 41 S CB -0.430 62.787 63.200 0.029 0.000 0.797 41 S HN 0.424 nan 8.310 nan 0.000 0.493 42 R N 0.913 121.432 120.500 0.031 0.000 2.148 42 R HA 0.067 4.407 4.340 0.000 0.000 0.227 42 R C 1.330 177.646 176.300 0.027 0.000 1.103 42 R CA 1.368 57.482 56.100 0.024 0.000 0.983 42 R CB -0.685 29.626 30.300 0.017 0.000 0.874 42 R HN 0.468 nan 8.270 nan 0.000 0.451 43 I N 2.069 122.658 120.570 0.033 0.000 3.812 43 I HA 0.101 4.271 4.170 0.000 0.000 0.319 43 I C 0.460 176.599 176.117 0.037 0.000 1.353 43 I CA 0.188 61.505 61.300 0.029 0.000 1.170 43 I CB 0.259 38.275 38.000 0.025 0.000 1.057 43 I HN 0.273 nan 8.210 nan 0.000 0.411 44 T N -4.621 109.964 114.554 0.053 0.000 3.147 44 T HA 0.263 4.613 4.350 0.000 0.000 0.275 44 T C 1.563 176.307 174.700 0.074 0.000 0.879 44 T CA 0.395 62.540 62.100 0.075 0.000 0.863 44 T CB 0.807 69.759 68.868 0.141 0.000 1.236 44 T HN 0.308 nan 8.240 nan 0.000 0.582 45 G N 1.797 110.630 108.800 0.053 0.000 2.451 45 G HA2 -0.365 3.595 3.960 0.000 0.000 0.253 45 G HA3 -0.365 3.595 3.960 0.000 0.000 0.253 45 G C 0.518 175.446 174.900 0.046 0.000 1.033 45 G CA 1.020 46.145 45.100 0.041 0.000 0.633 45 G HN 1.199 nan 8.290 nan 0.000 0.537 46 T N 1.802 116.406 114.554 0.083 0.000 2.872 46 T HA 0.190 4.540 4.350 0.000 0.000 0.292 46 T C 1.067 175.786 174.700 0.031 0.000 1.036 46 T CA 0.715 62.875 62.100 0.100 0.000 1.136 46 T CB 0.035 68.994 68.868 0.152 0.000 1.052 46 T HN 0.576 nan 8.240 nan 0.000 0.512 47 R N 3.689 124.168 120.500 -0.035 0.000 2.640 47 R HA 0.244 4.584 4.340 0.000 0.000 0.270 47 R C 1.840 178.070 176.300 -0.117 0.000 1.024 47 R CA 0.079 56.084 56.100 -0.159 0.000 1.085 47 R CB 0.127 30.170 30.300 -0.428 0.000 0.963 47 R HN 0.841 nan 8.270 nan 0.000 0.426 48 A N 3.773 126.536 122.820 -0.095 0.000 1.917 48 A HA -0.277 4.043 4.320 0.000 0.000 0.219 48 A C 2.097 179.648 177.584 -0.056 0.000 1.182 48 A CA 1.915 53.918 52.037 -0.056 0.000 0.633 48 A CB -0.409 18.561 19.000 -0.049 0.000 0.819 48 A HN 0.869 nan 8.150 nan 0.000 0.448 49 K N -1.192 119.137 120.400 -0.120 0.000 2.034 49 K HA -0.229 4.091 4.320 0.000 0.000 0.214 49 K C 1.879 178.523 176.600 0.075 0.000 1.051 49 K CA 2.264 58.503 56.287 -0.081 0.000 0.931 49 K CB -0.427 31.947 32.500 -0.210 0.000 0.715 49 K HN 0.717 nan 8.250 nan 0.000 0.446 50 Y N -0.384 119.890 120.300 -0.044 0.000 2.220 50 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 50 Y C 2.727 178.568 175.900 -0.098 0.000 1.129 50 Y CA 0.315 58.374 58.100 -0.070 0.000 1.161 50 Y CB -0.125 38.295 38.460 -0.067 0.000 0.997 50 Y HN 0.257 nan 8.280 nan 0.000 0.522 51 Q N 1.448 121.295 119.800 0.079 0.000 2.133 51 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 51 Q C 1.952 177.940 176.000 -0.019 0.000 0.991 51 Q CA 1.786 57.590 55.803 0.001 0.000 0.867 51 Q CB -0.226 28.517 28.738 0.008 0.000 0.911 51 Q HN 0.321 nan 8.270 nan 0.000 0.417 52 R N -0.515 119.985 120.500 -0.001 0.000 2.061 52 R HA -0.147 4.193 4.340 0.000 0.000 0.230 52 R C 2.416 178.703 176.300 -0.022 0.000 1.140 52 R CA 1.597 57.690 56.100 -0.011 0.000 0.940 52 R CB -0.472 29.826 30.300 -0.003 0.000 0.839 52 R HN 0.476 nan 8.270 nan 0.000 0.429 53 Q N 1.004 120.801 119.800 -0.005 0.000 2.181 53 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 53 Q C 2.153 178.113 176.000 -0.066 0.000 0.980 53 Q CA 1.172 56.961 55.803 -0.023 0.000 0.862 53 Q CB -0.019 28.719 28.738 -0.001 0.000 0.905 53 Q HN 0.307 nan 8.270 nan 0.000 0.429 54 L N -0.130 121.034 121.223 -0.099 0.000 1.988 54 L HA -0.103 4.237 4.340 0.000 0.000 0.207 54 L C 2.310 179.102 176.870 -0.131 0.000 1.071 54 L CA 1.656 56.389 54.840 -0.178 0.000 0.744 54 L CB -0.517 41.353 42.059 -0.316 0.000 0.893 54 L HN 0.233 nan 8.230 nan 0.000 0.433 55 A N -0.161 122.600 122.820 -0.098 0.000 1.948 55 A HA -0.294 4.026 4.320 0.000 0.000 0.220 55 A C 2.360 179.888 177.584 -0.092 0.000 1.177 55 A CA 2.080 54.071 52.037 -0.077 0.000 0.636 55 A CB -0.709 18.259 19.000 -0.052 0.000 0.815 55 A HN 0.519 nan 8.150 nan 0.000 0.449 56 R N -0.799 119.649 120.500 -0.086 0.000 2.094 56 R HA -0.163 4.177 4.340 0.000 0.000 0.239 56 R C 2.520 178.749 176.300 -0.118 0.000 1.137 56 R CA 1.549 57.589 56.100 -0.100 0.000 0.943 56 R CB -0.502 29.756 30.300 -0.070 0.000 0.850 56 R HN 0.522 nan 8.270 nan 0.000 0.433 57 A N 0.810 123.589 122.820 -0.069 0.000 1.940 57 A HA -0.190 4.130 4.320 0.000 0.000 0.219 57 A C 2.117 179.673 177.584 -0.047 0.000 1.176 57 A CA 1.505 53.536 52.037 -0.011 0.000 0.631 57 A CB -0.594 18.419 19.000 0.022 0.000 0.814 57 A HN 0.284 nan 8.150 nan 0.000 0.446 58 I N -0.457 120.065 120.570 -0.081 0.000 2.113 58 I HA -0.308 3.862 4.170 0.000 0.000 0.238 58 I C 2.511 178.507 176.117 -0.202 0.000 1.070 58 I CA 1.876 63.120 61.300 -0.094 0.000 1.332 58 I CB -0.406 37.552 38.000 -0.070 0.000 1.044 58 I HN 0.290 nan 8.210 nan 0.000 0.402 59 K N 1.050 121.284 120.400 -0.277 0.000 2.001 59 K HA -0.238 4.082 4.320 0.000 0.000 0.214 59 K C 2.178 178.254 176.600 -0.873 0.000 1.050 59 K CA 2.112 58.096 56.287 -0.506 0.000 0.934 59 K CB -0.482 31.766 32.500 -0.419 0.000 0.718 59 K HN 0.418 nan 8.250 nan 0.000 0.443 60 R N 0.995 121.095 120.500 -0.666 0.000 2.117 60 R HA -0.115 4.225 4.340 0.000 0.000 0.243 60 R C 2.285 178.319 176.300 -0.443 0.000 1.143 60 R CA 1.560 57.273 56.100 -0.644 0.000 0.968 60 R CB -0.663 29.363 30.300 -0.457 0.000 0.863 60 R HN 0.162 nan 8.270 nan 0.000 0.444 61 A N 1.518 124.183 122.820 -0.258 0.000 1.930 61 A HA -0.041 4.279 4.320 0.000 0.000 0.217 61 A C 2.194 179.764 177.584 -0.023 0.000 1.175 61 A CA 1.019 53.025 52.037 -0.052 0.000 0.627 61 A CB -0.403 18.634 19.000 0.063 0.000 0.815 61 A HN 0.327 nan 8.150 nan 0.000 0.443 62 R N -1.491 118.940 120.500 -0.115 0.000 2.193 62 R HA -0.104 4.236 4.340 0.000 0.000 0.229 62 R C 1.265 177.789 176.300 0.373 0.000 1.110 62 R CA 1.461 57.553 56.100 -0.014 0.000 0.988 62 R CB -0.312 29.753 30.300 -0.390 0.000 0.871 62 R HN 0.819 nan 8.270 nan 0.000 0.458 63 Y N -1.552 118.750 120.300 0.003 0.000 2.500 63 Y HA 0.020 4.570 4.550 -0.000 0.000 0.270 63 Y C 1.210 177.140 175.900 0.049 0.000 1.134 63 Y CA -0.514 57.637 58.100 0.085 0.000 1.293 63 Y CB 0.510 38.986 38.460 0.025 0.000 1.063 63 Y HN -0.017 nan 8.280 nan 0.000 0.534 64 L N -0.534 120.793 121.223 0.174 0.000 2.628 64 L HA 0.126 4.466 4.340 0.000 0.000 0.229 64 L C 1.309 178.248 176.870 0.115 0.000 1.137 64 L CA 0.330 55.236 54.840 0.110 0.000 0.909 64 L CB -0.038 42.066 42.059 0.074 0.000 1.137 64 L HN 0.082 nan 8.230 nan 0.000 0.470 65 S N -0.908 114.880 115.700 0.146 0.000 3.561 65 S HA -0.206 4.264 4.470 0.000 0.000 0.318 65 S C 1.095 175.757 174.600 0.104 0.000 1.181 65 S CA 0.909 59.184 58.200 0.126 0.000 0.916 65 S CB -1.326 61.926 63.200 0.086 0.000 0.966 65 S HN 0.428 nan 8.310 nan 0.000 0.550 66 L N -0.342 120.945 121.223 0.106 0.000 2.585 66 L HA 0.437 4.777 4.340 0.000 0.000 0.226 66 L C 0.555 177.474 176.870 0.081 0.000 1.113 66 L CA 0.452 55.347 54.840 0.091 0.000 0.876 66 L CB 0.153 42.278 42.059 0.110 0.000 1.072 66 L HN 0.349 nan 8.230 nan 0.000 0.468 67 L N 0.067 121.344 121.223 0.090 0.000 2.506 67 L HA 0.444 4.784 4.340 0.000 0.000 0.257 67 L C -2.677 174.262 176.870 0.116 0.000 0.964 67 L CA -1.542 53.345 54.840 0.078 0.000 0.836 67 L CB 2.981 45.066 42.059 0.044 0.000 1.384 67 L HN -0.252 nan 8.230 nan 0.000 0.410 68 P HA 0.171 nan 4.420 nan 0.000 0.292 68 P C -0.144 177.279 177.300 0.204 0.000 1.287 68 P CA -0.325 62.881 63.100 0.178 0.000 0.800 68 P CB 1.084 32.865 31.700 0.135 0.000 0.945 69 Y N 1.726 122.072 120.300 0.077 0.000 2.114 69 Y HA -0.136 4.414 4.550 0.000 0.000 0.282 69 Y C 1.901 177.842 175.900 0.069 0.000 1.165 69 Y CA 2.143 60.293 58.100 0.082 0.000 1.148 69 Y CB -0.483 38.021 38.460 0.073 0.000 0.972 69 Y HN 0.434 nan 8.280 nan 0.000 0.504 70 T N -4.994 109.707 114.554 0.245 0.000 2.812 70 T HA 0.300 4.650 4.350 0.000 0.000 0.294 70 T C -0.065 174.711 174.700 0.127 0.000 1.159 70 T CA -0.687 61.504 62.100 0.152 0.000 1.008 70 T CB 1.642 70.592 68.868 0.135 0.000 1.289 70 T HN -0.193 nan 8.240 nan 0.000 0.514 71 D N -0.814 119.640 120.400 0.090 0.000 2.355 71 D HA 0.148 4.788 4.640 0.000 0.000 0.218 71 D C 1.867 178.206 176.300 0.065 0.000 1.004 71 D CA 0.258 54.303 54.000 0.074 0.000 0.880 71 D CB 0.048 40.877 40.800 0.050 0.000 0.911 71 D HN 0.528 nan 8.370 nan 0.000 0.528 72 R N -0.807 119.735 120.500 0.070 0.000 2.127 72 R HA 0.066 4.406 4.340 0.000 0.000 0.217 72 R C 0.265 176.606 176.300 0.068 0.000 1.074 72 R CA 0.853 56.973 56.100 0.034 0.000 0.991 72 R CB 0.352 30.669 30.300 0.027 0.000 0.895 72 R HN 0.257 nan 8.270 nan 0.000 0.450 73 H N 0.000 119.087 119.070 0.029 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.057 56.048 0.016 0.000 1.023 73 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496