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 3i1q_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 0.000 176.517 176.600 -0.139 0.000 1.382 19 E CA 0.000 56.272 56.400 -0.214 0.000 0.976 19 E CB 0.000 29.534 29.700 -0.276 0.000 0.812 20 I N -0.796 119.709 120.570 -0.109 0.000 4.433 20 I HA 0.441 4.611 4.170 -0.000 0.000 0.322 20 I C 0.249 176.329 176.117 -0.061 0.000 1.284 20 I CA -0.087 61.169 61.300 -0.074 0.000 1.269 20 I CB 0.808 38.760 38.000 -0.080 0.000 1.219 20 I HN -0.102 nan 8.210 nan 0.000 0.436 21 D N -0.149 120.193 120.400 -0.096 0.000 2.655 21 D HA 0.187 4.827 4.640 -0.000 0.000 0.229 21 D C -0.109 176.098 176.300 -0.156 0.000 1.229 21 D CA -0.541 53.358 54.000 -0.167 0.000 0.807 21 D CB 1.586 42.193 40.800 -0.323 0.000 1.514 21 D HN 0.125 nan 8.370 nan 0.000 0.444 22 Y N 0.813 121.098 120.300 -0.025 0.000 2.632 22 Y HA 0.179 4.729 4.550 -0.000 0.000 0.301 22 Y C 1.613 177.499 175.900 -0.023 0.000 1.172 22 Y CA 0.364 58.449 58.100 -0.025 0.000 1.328 22 Y CB -0.143 38.310 38.460 -0.012 0.000 1.016 22 Y HN 0.098 nan 8.280 nan 0.000 0.529 23 K N 0.158 120.370 120.400 -0.313 0.000 2.243 23 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 23 K C 0.099 176.645 176.600 -0.090 0.000 1.051 23 K CA 0.788 56.960 56.287 -0.191 0.000 0.970 23 K CB 0.015 32.343 32.500 -0.287 0.000 0.755 23 K HN 0.140 nan 8.250 nan 0.000 0.465 24 D N 1.920 122.268 120.400 -0.087 0.000 2.948 24 D HA -0.027 4.613 4.640 -0.000 0.000 0.241 24 D C 1.150 177.445 176.300 -0.009 0.000 1.198 24 D CA 0.131 54.104 54.000 -0.045 0.000 0.926 24 D CB -0.516 40.256 40.800 -0.047 0.000 1.151 24 D HN 0.330 nan 8.370 nan 0.000 0.441 25 I N -2.736 117.833 120.570 -0.002 0.000 2.502 25 I HA -0.280 3.890 4.170 -0.000 0.000 0.258 25 I C 1.842 177.973 176.117 0.022 0.000 1.172 25 I CA 1.066 62.375 61.300 0.015 0.000 1.430 25 I CB -0.135 37.873 38.000 0.013 0.000 1.086 25 I HN 0.031 nan 8.210 nan 0.000 0.440 26 A N 1.340 124.169 122.820 0.015 0.000 1.968 26 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 26 A C 2.289 179.896 177.584 0.038 0.000 1.169 26 A CA 2.013 54.060 52.037 0.018 0.000 0.638 26 A CB -0.940 18.064 19.000 0.006 0.000 0.812 26 A HN 0.552 nan 8.150 nan 0.000 0.446 27 T N 0.116 114.703 114.554 0.054 0.000 2.770 27 T HA -0.013 4.337 4.350 -0.000 0.000 0.258 27 T C 1.655 176.496 174.700 0.235 0.000 1.039 27 T CA 1.256 63.425 62.100 0.116 0.000 1.143 27 T CB -0.311 68.604 68.868 0.078 0.000 0.866 27 T HN 0.202 nan 8.240 nan 0.000 0.428 28 L N 2.071 123.385 121.223 0.153 0.000 2.131 28 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 28 L C 2.444 179.440 176.870 0.211 0.000 1.092 28 L CA 1.483 56.429 54.840 0.178 0.000 0.759 28 L CB -0.814 41.274 42.059 0.049 0.000 0.903 28 L HN 0.416 nan 8.230 nan 0.000 0.435 29 K N -0.615 119.854 120.400 0.114 0.000 2.209 29 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 29 K C 1.228 177.854 176.600 0.043 0.000 1.048 29 K CA 1.819 58.144 56.287 0.064 0.000 0.940 29 K CB -0.691 31.826 32.500 0.028 0.000 0.729 29 K HN 0.401 nan 8.250 nan 0.000 0.451 30 N N -0.425 118.294 118.700 0.033 0.000 2.501 30 N HA -0.030 4.710 4.740 -0.000 0.000 0.195 30 N C -0.335 174.955 175.510 -0.367 0.000 1.213 30 N CA 0.206 53.163 53.050 -0.155 0.000 0.864 30 N CB 0.096 38.448 38.487 -0.224 0.000 0.999 30 N HN 0.280 nan 8.380 nan 0.000 0.454 31 Y N 0.072 120.367 120.300 -0.008 0.000 2.767 31 Y HA 0.326 4.876 4.550 -0.000 0.000 0.254 31 Y C -0.202 175.694 175.900 -0.006 0.000 1.133 31 Y CA -0.712 57.385 58.100 -0.004 0.000 1.225 31 Y CB 0.610 39.068 38.460 -0.003 0.000 1.312 31 Y HN -0.012 nan 8.280 nan 0.000 0.560 32 I N -3.222 117.403 120.570 0.092 0.000 2.569 32 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 32 I C 0.162 176.292 176.117 0.021 0.000 1.088 32 I CA -0.802 60.530 61.300 0.053 0.000 1.047 32 I CB 2.004 40.028 38.000 0.039 0.000 1.237 32 I HN -0.183 nan 8.210 nan 0.000 0.421 33 T N 2.555 117.119 114.554 0.018 0.000 2.718 33 T HA 0.038 4.388 4.350 -0.000 0.000 0.377 33 T C 1.115 175.820 174.700 0.007 0.000 1.072 33 T CA 0.907 63.013 62.100 0.009 0.000 1.065 33 T CB 0.386 69.261 68.868 0.012 0.000 1.194 33 T HN 0.852 nan 8.240 nan 0.000 0.517 34 E N -0.013 120.191 120.200 0.007 0.000 2.016 34 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 34 E C 2.470 179.078 176.600 0.013 0.000 0.985 34 E CA 1.358 57.763 56.400 0.008 0.000 0.802 34 E CB -0.304 29.400 29.700 0.007 0.000 0.762 34 E HN 0.719 nan 8.360 nan 0.000 0.448 35 S N -0.528 115.182 115.700 0.017 0.000 2.493 35 S HA -0.041 4.429 4.470 -0.000 0.000 0.243 35 S C 1.650 176.264 174.600 0.024 0.000 0.991 35 S CA 0.971 59.186 58.200 0.024 0.000 0.957 35 S CB 0.069 63.284 63.200 0.026 0.000 0.756 35 S HN 0.488 nan 8.310 nan 0.000 0.521 36 G N 0.689 109.498 108.800 0.015 0.000 2.253 36 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.209 36 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.209 36 G C -0.022 174.880 174.900 0.003 0.000 0.997 36 G CA -0.201 44.901 45.100 0.003 0.000 0.640 36 G HN 0.622 nan 8.290 nan 0.000 0.496 37 K N 0.762 121.171 120.400 0.016 0.000 2.518 37 K HA 0.339 4.659 4.320 -0.000 0.000 0.276 37 K C 0.643 177.256 176.600 0.022 0.000 0.974 37 K CA 0.248 56.547 56.287 0.020 0.000 0.986 37 K CB 0.803 33.317 32.500 0.023 0.000 0.901 37 K HN 0.348 nan 8.250 nan 0.000 0.497 38 I N 2.295 122.880 120.570 0.025 0.000 2.474 38 I HA 0.022 4.192 4.170 -0.000 0.000 0.287 38 I C 0.084 176.231 176.117 0.049 0.000 1.048 38 I CA -0.650 60.674 61.300 0.041 0.000 1.383 38 I CB 0.984 39.005 38.000 0.035 0.000 1.412 38 I HN 0.228 nan 8.210 nan 0.000 0.531 39 V N 7.744 127.699 119.914 0.069 0.000 2.539 39 V HA 0.294 4.414 4.120 -0.000 0.000 0.292 39 V C -1.721 174.418 176.094 0.074 0.000 1.045 39 V CA -1.436 60.901 62.300 0.061 0.000 0.945 39 V CB 1.078 32.931 31.823 0.050 0.000 0.993 39 V HN 0.659 nan 8.190 nan 0.000 0.464 40 P HA 0.161 nan 4.420 nan 0.000 0.275 40 P C 0.449 177.789 177.300 0.066 0.000 1.270 40 P CA -0.193 62.939 63.100 0.053 0.000 0.791 40 P CB 0.707 32.429 31.700 0.037 0.000 1.089 41 S N -0.637 115.098 115.700 0.059 0.000 2.478 41 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 41 S C 1.683 176.310 174.600 0.046 0.000 1.008 41 S CA 0.233 58.471 58.200 0.064 0.000 0.928 41 S CB -0.463 62.771 63.200 0.057 0.000 0.781 41 S HN 0.534 nan 8.310 nan 0.000 0.518 42 R N 0.898 121.419 120.500 0.035 0.000 2.293 42 R HA 0.051 4.390 4.340 -0.000 0.000 0.219 42 R C 1.092 177.405 176.300 0.021 0.000 1.091 42 R CA 1.067 57.182 56.100 0.025 0.000 1.004 42 R CB -0.333 29.979 30.300 0.020 0.000 0.865 42 R HN 0.335 nan 8.270 nan 0.000 0.469 43 I N 0.523 121.108 120.570 0.025 0.000 3.873 43 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 43 I C 1.914 178.037 176.117 0.010 0.000 1.186 43 I CA 1.094 62.402 61.300 0.014 0.000 1.362 43 I CB -0.821 37.186 38.000 0.011 0.000 1.432 43 I HN 0.208 nan 8.210 nan 0.000 0.454 44 T N -0.285 114.284 114.554 0.026 0.000 3.215 44 T HA 0.107 4.457 4.350 -0.000 0.000 0.254 44 T C 1.497 176.223 174.700 0.044 0.000 1.149 44 T CA 0.488 62.600 62.100 0.020 0.000 1.042 44 T CB -0.903 68.011 68.868 0.077 0.000 0.966 44 T HN 0.503 nan 8.240 nan 0.000 0.534 45 G N 1.293 110.118 108.800 0.042 0.000 2.451 45 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.296 45 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.296 45 G C 0.133 175.077 174.900 0.074 0.000 0.922 45 G CA 0.780 45.907 45.100 0.046 0.000 1.074 45 G HN 0.798 nan 8.290 nan 0.000 0.509 46 T N -0.540 114.076 114.554 0.105 0.000 2.934 46 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 46 T C 1.319 176.095 174.700 0.125 0.000 1.005 46 T CA -0.875 61.317 62.100 0.153 0.000 1.041 46 T CB 0.605 69.611 68.868 0.230 0.000 1.042 46 T HN 0.355 nan 8.240 nan 0.000 0.505 47 R N 1.239 121.836 120.500 0.160 0.000 2.980 47 R HA 0.282 4.622 4.340 -0.000 0.000 0.285 47 R C 1.329 177.644 176.300 0.025 0.000 1.072 47 R CA 0.347 56.490 56.100 0.072 0.000 1.203 47 R CB -0.763 29.553 30.300 0.026 0.000 1.163 47 R HN 0.756 nan 8.270 nan 0.000 0.545 48 A N 0.402 123.190 122.820 -0.053 0.000 1.901 48 A HA -0.035 4.285 4.320 -0.000 0.000 0.210 48 A C 2.029 179.575 177.584 -0.064 0.000 1.208 48 A CA 1.061 53.072 52.037 -0.042 0.000 0.644 48 A CB -0.212 18.759 19.000 -0.048 0.000 0.863 48 A HN 0.645 nan 8.150 nan 0.000 0.454 49 K N -1.394 118.909 120.400 -0.162 0.000 2.228 49 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 49 K C 1.541 178.095 176.600 -0.076 0.000 1.051 49 K CA 1.024 57.216 56.287 -0.160 0.000 0.960 49 K CB -0.263 32.085 32.500 -0.254 0.000 0.743 49 K HN 0.653 nan 8.250 nan 0.000 0.458 50 Y N 0.024 120.317 120.300 -0.011 0.000 2.243 50 Y HA -0.171 4.379 4.550 -0.000 0.000 0.293 50 Y C 2.519 178.393 175.900 -0.044 0.000 1.124 50 Y CA 0.354 58.435 58.100 -0.031 0.000 1.159 50 Y CB -0.011 38.432 38.460 -0.029 0.000 1.008 50 Y HN 0.154 nan 8.280 nan 0.000 0.527 51 Q N 1.402 121.275 119.800 0.122 0.000 2.173 51 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 51 Q C 1.891 177.913 176.000 0.037 0.000 0.989 51 Q CA 1.781 57.623 55.803 0.065 0.000 0.872 51 Q CB -0.192 28.581 28.738 0.058 0.000 0.909 51 Q HN 0.347 nan 8.270 nan 0.000 0.420 52 R N -0.470 120.052 120.500 0.037 0.000 2.075 52 R HA -0.168 4.172 4.340 -0.000 0.000 0.230 52 R C 2.470 178.787 176.300 0.028 0.000 1.140 52 R CA 1.858 57.975 56.100 0.028 0.000 0.928 52 R CB -0.500 29.813 30.300 0.023 0.000 0.834 52 R HN 0.477 nan 8.270 nan 0.000 0.429 53 Q N 0.487 120.313 119.800 0.042 0.000 2.173 53 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 53 Q C 2.194 178.189 176.000 -0.008 0.000 0.989 53 Q CA 1.225 57.048 55.803 0.033 0.000 0.872 53 Q CB -0.188 28.586 28.738 0.060 0.000 0.909 53 Q HN 0.221 nan 8.270 nan 0.000 0.420 54 L N 0.509 121.704 121.223 -0.047 0.000 1.933 54 L HA -0.225 4.115 4.340 -0.000 0.000 0.220 54 L C 2.488 179.327 176.870 -0.053 0.000 1.078 54 L CA 2.179 56.948 54.840 -0.119 0.000 0.773 54 L CB -1.755 40.193 42.059 -0.186 0.000 0.890 54 L HN 0.277 nan 8.230 nan 0.000 0.434 55 A N -0.592 122.216 122.820 -0.020 0.000 1.997 55 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 55 A C 2.454 180.046 177.584 0.013 0.000 1.172 55 A CA 2.083 54.121 52.037 0.002 0.000 0.645 55 A CB -0.609 18.401 19.000 0.017 0.000 0.813 55 A HN 0.450 nan 8.150 nan 0.000 0.454 56 R N -0.538 119.974 120.500 0.021 0.000 2.107 56 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 56 R C 2.408 178.736 176.300 0.047 0.000 1.138 56 R CA 1.669 57.793 56.100 0.040 0.000 0.900 56 R CB -0.632 29.692 30.300 0.040 0.000 0.814 56 R HN 0.379 nan 8.270 nan 0.000 0.437 57 A N 1.046 123.899 122.820 0.054 0.000 1.958 57 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 57 A C 2.229 179.852 177.584 0.065 0.000 1.178 57 A CA 1.855 53.954 52.037 0.103 0.000 0.642 57 A CB -0.791 18.276 19.000 0.111 0.000 0.816 57 A HN 0.484 nan 8.150 nan 0.000 0.453 58 I N -0.515 120.061 120.570 0.010 0.000 2.052 58 I HA -0.357 3.813 4.170 -0.000 0.000 0.235 58 I C 2.529 178.594 176.117 -0.086 0.000 1.046 58 I CA 2.180 63.461 61.300 -0.031 0.000 1.308 58 I CB -0.469 37.508 38.000 -0.039 0.000 1.031 58 I HN 0.333 nan 8.210 nan 0.000 0.395 59 K N 0.407 120.758 120.400 -0.082 0.000 2.059 59 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 59 K C 2.233 178.798 176.600 -0.057 0.000 1.050 59 K CA 1.706 57.897 56.287 -0.161 0.000 0.927 59 K CB -0.381 32.136 32.500 0.027 0.000 0.714 59 K HN 0.174 nan 8.250 nan 0.000 0.447 60 R N 0.234 120.774 120.500 0.066 0.000 2.170 60 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 60 R C 2.024 178.258 176.300 -0.109 0.000 1.145 60 R CA 1.450 57.556 56.100 0.009 0.000 0.984 60 R CB -0.101 30.142 30.300 -0.095 0.000 0.869 60 R HN 0.317 nan 8.270 nan 0.000 0.455 61 A N -0.317 122.470 122.820 -0.055 0.000 2.063 61 A HA 0.064 4.384 4.320 -0.000 0.000 0.211 61 A C 1.800 179.302 177.584 -0.137 0.000 1.177 61 A CA 0.106 52.127 52.037 -0.027 0.000 0.759 61 A CB 0.024 19.057 19.000 0.055 0.000 0.857 61 A HN 0.173 nan 8.150 nan 0.000 0.468 62 R N -1.233 119.084 120.500 -0.306 0.000 2.075 62 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 62 R C 1.735 177.752 176.300 -0.471 0.000 1.126 62 R CA 1.667 57.390 56.100 -0.628 0.000 0.963 62 R CB -0.525 29.091 30.300 -1.140 0.000 0.858 62 R HN 0.619 nan 8.270 nan 0.000 0.435 63 Y N 1.065 121.276 120.300 -0.148 0.000 2.224 63 Y HA -0.082 4.468 4.550 -0.000 0.000 0.289 63 Y C 1.834 177.721 175.900 -0.021 0.000 1.146 63 Y CA 0.897 58.996 58.100 -0.001 0.000 1.182 63 Y CB -0.213 38.238 38.460 -0.015 0.000 0.983 63 Y HN -0.035 nan 8.280 nan 0.000 0.524 64 L N -0.615 120.653 121.223 0.075 0.000 2.715 64 L HA 0.164 4.504 4.340 -0.000 0.000 0.238 64 L C 1.275 178.163 176.870 0.029 0.000 1.212 64 L CA 0.362 55.226 54.840 0.040 0.000 1.017 64 L CB -0.576 41.486 42.059 0.004 0.000 1.269 64 L HN 0.120 nan 8.230 nan 0.000 0.452 65 S N -0.215 115.495 115.700 0.017 0.000 3.473 65 S HA -0.201 4.268 4.470 -0.000 0.000 0.339 65 S C 1.136 175.732 174.600 -0.008 0.000 1.148 65 S CA 0.785 58.988 58.200 0.005 0.000 0.969 65 S CB -0.958 62.261 63.200 0.032 0.000 0.936 65 S HN 0.560 nan 8.310 nan 0.000 0.530 66 L N -0.643 120.567 121.223 -0.021 0.000 2.102 66 L HA 0.285 4.625 4.340 -0.000 0.000 0.202 66 L C 1.026 177.874 176.870 -0.038 0.000 1.076 66 L CA 0.917 55.755 54.840 -0.005 0.000 0.761 66 L CB -0.075 42.005 42.059 0.036 0.000 0.921 66 L HN 0.367 nan 8.230 nan 0.000 0.444 67 L N -0.606 120.556 121.223 -0.101 0.000 2.362 67 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 67 L C -2.552 174.188 176.870 -0.217 0.000 1.002 67 L CA -2.073 52.690 54.840 -0.128 0.000 0.818 67 L CB 1.628 43.608 42.059 -0.131 0.000 1.298 67 L HN -0.264 nan 8.230 nan 0.000 0.420 68 P HA 0.202 nan 4.420 nan 0.000 0.280 68 P C -0.409 176.796 177.300 -0.159 0.000 1.244 68 P CA -0.214 62.816 63.100 -0.115 0.000 0.784 68 P CB 0.556 32.251 31.700 -0.009 0.000 0.913 69 Y N 0.180 120.416 120.300 -0.106 0.000 2.090 69 Y HA -0.110 4.440 4.550 -0.000 0.000 0.274 69 Y C 2.072 177.936 175.900 -0.059 0.000 1.110 69 Y CA 1.453 59.492 58.100 -0.102 0.000 1.092 69 Y CB -1.246 37.136 38.460 -0.131 0.000 0.992 69 Y HN 0.254 nan 8.280 nan 0.000 0.479 70 T N -0.276 114.376 114.554 0.164 0.000 2.652 70 T HA -0.012 4.338 4.350 -0.000 0.000 0.319 70 T C 0.614 175.369 174.700 0.092 0.000 1.029 70 T CA 0.439 62.601 62.100 0.104 0.000 0.990 70 T CB 0.240 69.175 68.868 0.112 0.000 1.098 70 T HN 0.516 nan 8.240 nan 0.000 0.520 71 D N -1.388 119.068 120.400 0.093 0.000 2.479 71 D HA 0.153 4.793 4.640 -0.000 0.000 0.216 71 D C 1.756 178.110 176.300 0.090 0.000 1.110 71 D CA -0.323 53.721 54.000 0.074 0.000 0.841 71 D CB 0.225 41.054 40.800 0.049 0.000 1.040 71 D HN 0.149 nan 8.370 nan 0.000 0.505 72 R N 1.079 121.657 120.500 0.130 0.000 2.127 72 R HA 0.015 4.354 4.340 -0.000 0.000 0.219 72 R C 0.637 176.997 176.300 0.101 0.000 1.133 72 R CA 1.103 57.262 56.100 0.098 0.000 0.890 72 R CB -1.831 28.528 30.300 0.098 0.000 0.804 72 R HN 0.335 nan 8.270 nan 0.000 0.443 73 H N 0.000 119.084 119.070 0.024 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.063 56.048 0.025 0.000 1.023 73 H CB 0.000 29.784 29.762 0.036 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496