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 3i21_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 0.000 176.577 176.600 -0.039 0.000 1.382 19 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 19 E CB 0.000 29.677 29.700 -0.037 0.000 0.812 20 I N 1.307 121.857 120.570 -0.033 0.000 2.756 20 I HA -0.002 4.168 4.170 0.000 0.000 0.262 20 I C -0.742 175.367 176.117 -0.013 0.000 1.225 20 I CA 1.357 62.637 61.300 -0.033 0.000 1.472 20 I CB 0.161 38.145 38.000 -0.027 0.000 1.094 20 I HN -0.032 nan 8.210 nan 0.000 0.454 21 D N -1.236 119.152 120.400 -0.020 0.000 2.947 21 D HA 0.107 4.748 4.640 0.000 0.000 0.224 21 D C -0.308 175.963 176.300 -0.048 0.000 1.230 21 D CA -0.395 53.575 54.000 -0.050 0.000 0.871 21 D CB 1.445 42.160 40.800 -0.143 0.000 1.671 21 D HN 0.111 nan 8.370 nan 0.000 0.507 22 Y N 0.530 120.826 120.300 -0.006 0.000 2.546 22 Y HA 0.133 4.683 4.550 0.000 0.000 0.287 22 Y C 1.503 177.409 175.900 0.010 0.000 1.158 22 Y CA 0.448 58.549 58.100 0.000 0.000 1.307 22 Y CB 0.027 38.494 38.460 0.011 0.000 1.036 22 Y HN 0.132 nan 8.280 nan 0.000 0.532 23 K N -0.243 119.734 120.400 -0.706 0.000 2.393 23 K HA 0.002 4.322 4.320 0.000 0.000 0.193 23 K C 0.185 176.662 176.600 -0.205 0.000 1.026 23 K CA 0.565 56.552 56.287 -0.500 0.000 1.064 23 K CB 0.035 32.153 32.500 -0.638 0.000 0.833 23 K HN 0.100 nan 8.250 nan 0.000 0.521 24 D N 2.819 123.130 120.400 -0.147 0.000 2.841 24 D HA -0.023 4.617 4.640 0.000 0.000 0.244 24 D C 1.084 177.374 176.300 -0.016 0.000 1.228 24 D CA -0.352 53.611 54.000 -0.063 0.000 0.872 24 D CB -0.404 40.371 40.800 -0.042 0.000 1.082 24 D HN 0.487 nan 8.370 nan 0.000 0.457 25 I N -2.910 117.652 120.570 -0.014 0.000 3.164 25 I HA -0.075 4.095 4.170 0.000 0.000 0.278 25 I C 1.558 177.695 176.117 0.033 0.000 1.320 25 I CA 0.516 61.829 61.300 0.022 0.000 1.422 25 I CB -0.081 37.936 38.000 0.028 0.000 1.066 25 I HN 0.032 nan 8.210 nan 0.000 0.503 26 A N 1.646 124.482 122.820 0.027 0.000 1.930 26 A HA -0.090 4.230 4.320 0.000 0.000 0.215 26 A C 2.426 180.046 177.584 0.060 0.000 1.176 26 A CA 1.881 53.938 52.037 0.034 0.000 0.632 26 A CB -0.924 18.090 19.000 0.023 0.000 0.819 26 A HN 0.632 nan 8.150 nan 0.000 0.445 27 T N -2.764 111.841 114.554 0.084 0.000 3.010 27 T HA 0.096 4.446 4.350 0.000 0.000 0.252 27 T C 1.553 176.404 174.700 0.253 0.000 1.047 27 T CA 0.826 63.023 62.100 0.161 0.000 1.140 27 T CB -0.420 68.546 68.868 0.164 0.000 0.885 27 T HN 0.060 nan 8.240 nan 0.000 0.464 28 L N 2.162 123.479 121.223 0.158 0.000 2.261 28 L HA 0.012 4.352 4.340 0.000 0.000 0.216 28 L C 2.464 179.447 176.870 0.189 0.000 1.114 28 L CA 1.516 56.450 54.840 0.157 0.000 0.777 28 L CB -0.689 41.414 42.059 0.073 0.000 0.910 28 L HN 0.504 nan 8.230 nan 0.000 0.440 29 K N -1.553 118.927 120.400 0.134 0.000 2.296 29 K HA -0.082 4.238 4.320 0.000 0.000 0.200 29 K C 1.766 178.406 176.600 0.068 0.000 1.048 29 K CA 1.008 57.346 56.287 0.085 0.000 0.966 29 K CB -0.397 32.133 32.500 0.051 0.000 0.754 29 K HN 0.075 nan 8.250 nan 0.000 0.466 30 N N 0.430 119.179 118.700 0.081 0.000 2.453 30 N HA -0.137 4.603 4.740 0.000 0.000 0.183 30 N C 0.078 175.441 175.510 -0.245 0.000 1.041 30 N CA 0.884 53.872 53.050 -0.104 0.000 0.900 30 N CB 0.060 38.437 38.487 -0.184 0.000 0.961 30 N HN 0.355 nan 8.380 nan 0.000 0.443 31 Y N -0.527 119.776 120.300 0.006 0.000 2.636 31 Y HA 0.337 4.887 4.550 0.000 0.000 0.260 31 Y C -0.184 175.716 175.900 0.000 0.000 1.177 31 Y CA -0.865 57.238 58.100 0.006 0.000 1.209 31 Y CB -0.002 38.466 38.460 0.013 0.000 1.166 31 Y HN 0.014 nan 8.280 nan 0.000 0.531 32 I N -3.154 117.474 120.570 0.098 0.000 2.892 32 I HA 0.710 4.880 4.170 0.000 0.000 0.306 32 I C 0.239 176.368 176.117 0.019 0.000 1.078 32 I CA -1.151 60.181 61.300 0.053 0.000 1.032 32 I CB 1.573 39.597 38.000 0.040 0.000 1.229 32 I HN -0.082 nan 8.210 nan 0.000 0.435 33 T N -0.678 113.882 114.554 0.011 0.000 2.849 33 T HA 0.319 4.669 4.350 0.000 0.000 0.284 33 T C 0.575 175.275 174.700 0.001 0.000 1.004 33 T CA -0.377 61.724 62.100 0.001 0.000 1.021 33 T CB 0.869 69.737 68.868 0.001 0.000 1.013 33 T HN 0.677 nan 8.240 nan 0.000 0.527 34 E N 0.786 120.985 120.200 -0.003 0.000 2.382 34 E HA 0.032 4.382 4.350 0.000 0.000 0.190 34 E C 1.177 177.776 176.600 -0.000 0.000 1.125 34 E CA 0.188 56.587 56.400 -0.002 0.000 0.929 34 E CB -0.256 29.441 29.700 -0.005 0.000 1.053 34 E HN 0.795 nan 8.360 nan 0.000 0.475 35 S N -2.706 112.994 115.700 0.001 0.000 2.603 35 S HA 0.384 4.854 4.470 0.000 0.000 0.232 35 S C 1.389 175.994 174.600 0.008 0.000 1.016 35 S CA 0.205 58.407 58.200 0.004 0.000 0.976 35 S CB 1.200 64.401 63.200 0.003 0.000 0.921 35 S HN 0.249 nan 8.310 nan 0.000 0.516 36 G N 2.150 110.953 108.800 0.005 0.000 2.493 36 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 36 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 36 G C -0.122 174.771 174.900 -0.012 0.000 1.109 36 G CA -0.402 44.697 45.100 -0.000 0.000 0.689 36 G HN 0.516 nan 8.290 nan 0.000 0.516 37 K N 1.324 121.719 120.400 -0.008 0.000 2.569 37 K HA 0.165 4.485 4.320 0.000 0.000 0.280 37 K C 0.480 177.078 176.600 -0.003 0.000 0.984 37 K CA 0.411 56.692 56.287 -0.011 0.000 1.064 37 K CB 0.667 33.166 32.500 -0.003 0.000 0.866 37 K HN 0.417 nan 8.250 nan 0.000 0.492 38 I N 3.610 124.175 120.570 -0.008 0.000 2.494 38 I HA -0.060 4.110 4.170 0.000 0.000 0.289 38 I C 0.289 176.422 176.117 0.027 0.000 1.106 38 I CA -0.374 60.932 61.300 0.010 0.000 1.369 38 I CB 0.238 38.235 38.000 -0.004 0.000 1.410 38 I HN 0.263 nan 8.210 nan 0.000 0.523 39 V N 9.204 129.147 119.914 0.048 0.000 2.599 39 V HA 0.013 4.133 4.120 0.000 0.000 0.300 39 V C -1.818 174.309 176.094 0.055 0.000 1.034 39 V CA -0.980 61.349 62.300 0.047 0.000 1.115 39 V CB -0.086 31.768 31.823 0.051 0.000 0.934 39 V HN 0.615 nan 8.190 nan 0.000 0.485 40 P HA 0.108 nan 4.420 nan 0.000 0.271 40 P C 0.887 178.214 177.300 0.045 0.000 1.216 40 P CA 0.006 63.127 63.100 0.035 0.000 0.771 40 P CB 0.755 32.468 31.700 0.022 0.000 0.864 41 S N 4.883 120.612 115.700 0.048 0.000 2.370 41 S HA -0.265 4.205 4.470 0.000 0.000 0.226 41 S C 1.713 176.336 174.600 0.039 0.000 1.033 41 S CA 0.946 59.178 58.200 0.054 0.000 1.011 41 S CB -0.814 62.413 63.200 0.046 0.000 0.852 41 S HN 0.535 nan 8.310 nan 0.000 0.457 42 R N 0.902 121.418 120.500 0.027 0.000 2.174 42 R HA -0.130 4.210 4.340 0.000 0.000 0.253 42 R C 1.665 177.974 176.300 0.016 0.000 1.165 42 R CA 1.759 57.870 56.100 0.018 0.000 0.984 42 R CB -0.853 29.456 30.300 0.014 0.000 0.873 42 R HN 0.450 nan 8.270 nan 0.000 0.456 43 I N 1.565 122.147 120.570 0.020 0.000 2.810 43 I HA -0.069 4.101 4.170 0.000 0.000 0.262 43 I C 2.337 178.463 176.117 0.014 0.000 1.131 43 I CA 1.529 62.836 61.300 0.012 0.000 1.453 43 I CB -1.208 36.797 38.000 0.008 0.000 1.161 43 I HN 0.300 nan 8.210 nan 0.000 0.444 44 T N -1.158 113.419 114.554 0.037 0.000 3.118 44 T HA 0.113 4.463 4.350 0.000 0.000 0.260 44 T C 1.607 176.343 174.700 0.061 0.000 1.139 44 T CA 0.577 62.710 62.100 0.055 0.000 1.085 44 T CB -0.486 68.479 68.868 0.161 0.000 0.934 44 T HN 0.469 nan 8.240 nan 0.000 0.518 45 G N 1.326 110.151 108.800 0.042 0.000 2.296 45 G HA2 -0.271 3.689 3.960 0.000 0.000 0.282 45 G HA3 -0.271 3.689 3.960 0.000 0.000 0.282 45 G C 0.159 175.080 174.900 0.034 0.000 1.014 45 G CA 0.618 45.735 45.100 0.028 0.000 0.812 45 G HN 0.877 nan 8.290 nan 0.000 0.508 46 T N 0.481 115.072 114.554 0.062 0.000 2.749 46 T HA 0.479 4.829 4.350 0.000 0.000 0.295 46 T C 1.377 176.090 174.700 0.020 0.000 0.936 46 T CA -0.096 62.035 62.100 0.053 0.000 1.060 46 T CB 0.193 69.122 68.868 0.101 0.000 0.904 46 T HN 0.751 nan 8.240 nan 0.000 0.500 47 R N 3.818 124.299 120.500 -0.031 0.000 2.740 47 R HA 0.171 4.511 4.340 0.000 0.000 0.263 47 R C 1.297 177.631 176.300 0.056 0.000 0.997 47 R CA 0.369 56.459 56.100 -0.017 0.000 1.108 47 R CB 0.083 30.327 30.300 -0.093 0.000 0.969 47 R HN 0.613 nan 8.270 nan 0.000 0.431 48 A N 2.216 125.072 122.820 0.060 0.000 1.929 48 A HA -0.131 4.189 4.320 0.000 0.000 0.216 48 A C 2.043 179.687 177.584 0.099 0.000 1.176 48 A CA 1.107 53.184 52.037 0.067 0.000 0.628 48 A CB -0.409 18.618 19.000 0.044 0.000 0.816 48 A HN 0.819 nan 8.150 nan 0.000 0.444 49 K N -0.690 119.799 120.400 0.149 0.000 2.103 49 K HA -0.163 4.157 4.320 0.000 0.000 0.207 49 K C 1.619 178.320 176.600 0.169 0.000 1.048 49 K CA 1.825 58.212 56.287 0.166 0.000 0.930 49 K CB -0.390 32.248 32.500 0.229 0.000 0.716 49 K HN 0.720 nan 8.250 nan 0.000 0.444 50 Y N -0.059 120.228 120.300 -0.021 0.000 2.301 50 Y HA -0.098 4.452 4.550 0.000 0.000 0.295 50 Y C 2.457 178.326 175.900 -0.052 0.000 1.119 50 Y CA 0.463 58.539 58.100 -0.039 0.000 1.162 50 Y CB -0.093 38.339 38.460 -0.046 0.000 1.046 50 Y HN 0.109 nan 8.280 nan 0.000 0.538 51 Q N 1.339 121.217 119.800 0.129 0.000 2.458 51 Q HA -0.195 4.145 4.340 0.000 0.000 0.215 51 Q C 1.529 177.543 176.000 0.023 0.000 0.989 51 Q CA 1.441 57.276 55.803 0.053 0.000 0.895 51 Q CB -0.162 28.608 28.738 0.054 0.000 0.934 51 Q HN 0.345 nan 8.270 nan 0.000 0.475 52 R N -1.112 119.400 120.500 0.020 0.000 2.064 52 R HA 0.036 4.376 4.340 0.000 0.000 0.221 52 R C 2.326 178.612 176.300 -0.023 0.000 1.136 52 R CA 1.062 57.160 56.100 -0.003 0.000 0.980 52 R CB -0.125 30.172 30.300 -0.005 0.000 0.876 52 R HN 0.419 nan 8.270 nan 0.000 0.437 53 Q N 0.886 120.658 119.800 -0.046 0.000 1.998 53 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 53 Q C 2.107 178.081 176.000 -0.044 0.000 1.002 53 Q CA 1.605 57.371 55.803 -0.062 0.000 0.858 53 Q CB -0.421 28.248 28.738 -0.116 0.000 0.932 53 Q HN 0.103 nan 8.270 nan 0.000 0.416 54 L N 0.878 122.066 121.223 -0.058 0.000 1.997 54 L HA -0.332 4.008 4.340 0.000 0.000 0.227 54 L C 2.303 179.149 176.870 -0.041 0.000 1.087 54 L CA 2.545 57.338 54.840 -0.079 0.000 0.797 54 L CB -1.376 40.606 42.059 -0.128 0.000 0.902 54 L HN 0.296 nan 8.230 nan 0.000 0.441 55 A N -1.064 121.740 122.820 -0.028 0.000 1.873 55 A HA -0.254 4.066 4.320 0.000 0.000 0.218 55 A C 2.315 179.889 177.584 -0.017 0.000 1.193 55 A CA 1.944 53.968 52.037 -0.021 0.000 0.629 55 A CB -0.541 18.450 19.000 -0.014 0.000 0.826 55 A HN 0.481 nan 8.150 nan 0.000 0.447 56 R N -0.546 119.947 120.500 -0.012 0.000 2.122 56 R HA -0.226 4.114 4.340 0.000 0.000 0.236 56 R C 2.532 178.836 176.300 0.006 0.000 1.129 56 R CA 1.788 57.886 56.100 -0.004 0.000 0.925 56 R CB -1.474 28.819 30.300 -0.012 0.000 0.850 56 R HN 0.558 nan 8.270 nan 0.000 0.431 57 A N 1.231 124.063 122.820 0.020 0.000 1.869 57 A HA -0.209 4.111 4.320 0.000 0.000 0.218 57 A C 2.457 180.084 177.584 0.072 0.000 1.203 57 A CA 1.924 54.008 52.037 0.079 0.000 0.638 57 A CB -0.794 18.258 19.000 0.088 0.000 0.831 57 A HN 0.300 nan 8.150 nan 0.000 0.450 58 I N -0.430 120.154 120.570 0.024 0.000 2.118 58 I HA -0.355 3.815 4.170 0.000 0.000 0.241 58 I C 2.555 178.634 176.117 -0.062 0.000 1.070 58 I CA 2.130 63.428 61.300 -0.003 0.000 1.327 58 I CB -0.388 37.596 38.000 -0.026 0.000 1.034 58 I HN 0.352 nan 8.210 nan 0.000 0.405 59 K N 0.472 120.820 120.400 -0.087 0.000 2.044 59 K HA -0.225 4.095 4.320 0.000 0.000 0.210 59 K C 2.199 178.726 176.600 -0.122 0.000 1.049 59 K CA 1.565 57.744 56.287 -0.180 0.000 0.927 59 K CB -0.334 32.143 32.500 -0.039 0.000 0.713 59 K HN 0.311 nan 8.250 nan 0.000 0.443 60 R N 0.585 121.126 120.500 0.068 0.000 2.094 60 R HA -0.180 4.160 4.340 0.000 0.000 0.239 60 R C 2.538 178.867 176.300 0.048 0.000 1.137 60 R CA 1.508 57.665 56.100 0.094 0.000 0.943 60 R CB -0.691 29.454 30.300 -0.259 0.000 0.850 60 R HN 0.262 nan 8.270 nan 0.000 0.433 61 A N 1.635 124.488 122.820 0.054 0.000 1.892 61 A HA -0.253 4.067 4.320 0.000 0.000 0.218 61 A C 2.185 179.807 177.584 0.063 0.000 1.188 61 A CA 1.785 53.911 52.037 0.149 0.000 0.631 61 A CB -0.525 18.571 19.000 0.160 0.000 0.822 61 A HN 0.298 nan 8.150 nan 0.000 0.447 62 R N -1.550 118.902 120.500 -0.081 0.000 2.094 62 R HA -0.224 4.117 4.340 0.000 0.000 0.239 62 R C 2.089 178.411 176.300 0.037 0.000 1.137 62 R CA 2.101 58.130 56.100 -0.120 0.000 0.943 62 R CB -0.821 29.168 30.300 -0.518 0.000 0.850 62 R HN 0.706 nan 8.270 nan 0.000 0.433 63 Y N 0.989 121.377 120.300 0.147 0.000 2.151 63 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 63 Y C 2.139 178.095 175.900 0.094 0.000 1.166 63 Y CA 0.869 59.060 58.100 0.152 0.000 1.163 63 Y CB -0.309 38.188 38.460 0.062 0.000 0.974 63 Y HN 0.024 nan 8.280 nan 0.000 0.511 64 L N -0.250 121.106 121.223 0.222 0.000 2.622 64 L HA -0.085 4.255 4.340 0.000 0.000 0.233 64 L C 1.374 178.324 176.870 0.133 0.000 1.156 64 L CA 0.674 55.611 54.840 0.161 0.000 0.866 64 L CB -0.557 41.610 42.059 0.180 0.000 0.980 64 L HN 0.234 nan 8.230 nan 0.000 0.448 65 S N -0.284 115.495 115.700 0.132 0.000 3.549 65 S HA -0.182 4.288 4.470 0.000 0.000 0.366 65 S C 1.071 175.725 174.600 0.090 0.000 1.012 65 S CA 0.439 58.702 58.200 0.104 0.000 1.141 65 S CB -1.025 62.223 63.200 0.080 0.000 0.910 65 S HN 0.466 nan 8.310 nan 0.000 0.471 66 L N -0.712 120.571 121.223 0.100 0.000 2.145 66 L HA 0.319 4.659 4.340 0.000 0.000 0.201 66 L C 1.279 178.191 176.870 0.069 0.000 1.075 66 L CA 0.614 55.506 54.840 0.087 0.000 0.773 66 L CB -0.219 41.908 42.059 0.113 0.000 0.936 66 L HN 0.344 nan 8.230 nan 0.000 0.451 67 L N 0.309 121.571 121.223 0.066 0.000 2.332 67 L HA 0.452 4.792 4.340 0.000 0.000 0.269 67 L C -2.385 174.517 176.870 0.053 0.000 1.016 67 L CA -1.952 52.916 54.840 0.046 0.000 0.809 67 L CB 1.050 43.125 42.059 0.026 0.000 1.280 67 L HN -0.181 nan 8.230 nan 0.000 0.447 68 P HA 0.121 nan 4.420 nan 0.000 0.287 68 P C -0.175 177.174 177.300 0.083 0.000 1.294 68 P CA -0.299 62.849 63.100 0.080 0.000 0.776 68 P CB 0.964 32.700 31.700 0.060 0.000 0.889 69 Y N 2.487 122.762 120.300 -0.042 0.000 1.978 69 Y HA -0.208 4.342 4.550 0.000 0.000 0.247 69 Y C 2.246 178.130 175.900 -0.027 0.000 1.102 69 Y CA 2.377 60.441 58.100 -0.059 0.000 1.069 69 Y CB -0.797 37.630 38.460 -0.054 0.000 0.954 69 Y HN 0.309 nan 8.280 nan 0.000 0.488 70 T N -2.251 112.434 114.554 0.219 0.000 2.973 70 T HA 0.138 4.488 4.350 0.000 0.000 0.308 70 T C 0.619 175.371 174.700 0.087 0.000 1.177 70 T CA 0.051 62.226 62.100 0.125 0.000 0.938 70 T CB 0.750 69.697 68.868 0.131 0.000 1.791 70 T HN 0.249 nan 8.240 nan 0.000 0.581 71 D N -1.478 118.960 120.400 0.063 0.000 3.099 71 D HA 0.144 4.784 4.640 0.000 0.000 0.291 71 D C 2.295 178.596 176.300 0.002 0.000 1.209 71 D CA 0.255 54.273 54.000 0.030 0.000 1.032 71 D CB 0.056 40.862 40.800 0.010 0.000 1.324 71 D HN 0.496 nan 8.370 nan 0.000 0.440 72 R N 0.322 120.801 120.500 -0.035 0.000 2.261 72 R HA -0.217 4.123 4.340 0.000 0.000 0.252 72 R C 0.272 176.367 176.300 -0.342 0.000 1.116 72 R CA 1.480 57.454 56.100 -0.210 0.000 0.942 72 R CB -1.845 28.298 30.300 -0.262 0.000 0.932 72 R HN 0.382 nan 8.270 nan 0.000 0.441 73 H N 0.000 119.077 119.070 0.012 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.053 56.048 0.008 0.000 1.023 73 H CB 0.000 29.763 29.762 0.002 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496