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 3kys_1_B DATA FIRST_RESID 50 DATA SEQUENCE AGHQIVHVRG DSETDLEALF NAVMNPKTAN VPQTVPMRLR KLPDSFFKPP DATA SEQUENCE E 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 50 A HA 0.000 nan 4.320 nan 0.000 0.244 50 A C 0.000 177.405 177.584 -0.299 0.000 1.274 50 A CA 0.000 51.924 52.037 -0.189 0.000 0.836 50 A CB 0.000 18.917 19.000 -0.138 0.000 0.831 51 G N 1.893 110.522 108.800 -0.285 0.000 2.457 51 G HA2 0.535 4.493 3.960 -0.002 0.000 0.316 51 G HA3 0.535 4.493 3.960 -0.002 0.000 0.316 51 G C -0.403 174.327 174.900 -0.285 0.000 1.030 51 G CA -0.227 44.748 45.100 -0.208 0.000 1.073 51 G HN 0.782 nan 8.290 nan 0.000 0.430 52 H N 0.921 119.985 119.070 -0.009 0.000 2.473 52 H HA 0.489 5.044 4.556 -0.002 0.000 0.327 52 H C 0.053 175.369 175.328 -0.020 0.000 1.105 52 H CA -0.303 55.738 56.048 -0.013 0.000 1.280 52 H CB 1.856 31.613 29.762 -0.009 0.000 1.450 52 H HN 0.449 nan 8.280 nan 0.000 0.492 53 Q N 3.294 123.142 119.800 0.080 0.000 2.337 53 Q HA 0.298 4.637 4.340 -0.002 0.000 0.260 53 Q C -1.567 174.420 176.000 -0.021 0.000 0.982 53 Q CA -0.782 55.031 55.803 0.017 0.000 0.734 53 Q CB 1.004 29.738 28.738 -0.006 0.000 1.272 53 Q HN 0.581 nan 8.270 nan 0.000 0.461 54 I N 2.289 122.819 120.570 -0.066 0.000 2.488 54 I HA 0.419 4.588 4.170 -0.002 0.000 0.299 54 I C -0.321 175.642 176.117 -0.257 0.000 0.984 54 I CA -0.731 60.467 61.300 -0.169 0.000 1.250 54 I CB 1.856 39.715 38.000 -0.234 0.000 1.389 54 I HN 0.242 nan 8.210 nan 0.000 0.488 55 V N 4.616 124.360 119.914 -0.284 0.000 2.447 55 V HA 0.293 4.411 4.120 -0.002 0.000 0.292 55 V C -0.899 175.056 176.094 -0.232 0.000 1.021 55 V CA -0.685 61.477 62.300 -0.229 0.000 0.850 55 V CB 0.974 32.743 31.823 -0.091 0.000 1.005 55 V HN 0.653 nan 8.190 nan 0.000 0.426 56 H N 2.971 122.047 119.070 0.011 0.000 2.640 56 H HA 0.563 5.118 4.556 -0.001 0.000 0.297 56 H C 0.043 175.377 175.328 0.010 0.000 1.073 56 H CA -0.662 55.392 56.048 0.010 0.000 1.305 56 H CB 1.260 31.027 29.762 0.008 0.000 1.404 56 H HN 0.580 nan 8.280 nan 0.000 0.459 57 V N 1.581 121.563 119.914 0.113 0.000 2.973 57 V HA 0.548 4.667 4.120 -0.002 0.000 0.314 57 V C 0.409 176.542 176.094 0.065 0.000 1.066 57 V CA -1.264 61.079 62.300 0.071 0.000 1.021 57 V CB 1.683 33.534 31.823 0.045 0.000 1.076 57 V HN 0.802 nan 8.190 nan 0.000 0.462 58 R N 0.915 121.443 120.500 0.046 0.000 2.758 58 R HA 0.708 5.047 4.340 -0.002 0.000 0.265 58 R C 1.092 177.409 176.300 0.029 0.000 1.016 58 R CA 0.007 56.127 56.100 0.034 0.000 1.040 58 R CB 1.311 31.628 30.300 0.027 0.000 1.152 58 R HN 0.800 nan 8.270 nan 0.000 0.503 59 G N 0.017 108.830 108.800 0.023 0.000 2.470 59 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.220 59 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.220 59 G C 0.157 175.070 174.900 0.021 0.000 1.121 59 G CA 0.481 45.593 45.100 0.021 0.000 0.766 59 G HN 0.725 nan 8.290 nan 0.000 0.553 60 D N 0.587 121.001 120.400 0.022 0.000 2.676 60 D HA 0.218 4.856 4.640 -0.002 0.000 0.239 60 D C 1.606 177.924 176.300 0.029 0.000 1.213 60 D CA -0.021 53.993 54.000 0.024 0.000 0.835 60 D CB 0.589 41.403 40.800 0.023 0.000 1.009 60 D HN 0.095 nan 8.370 nan 0.000 0.479 61 S N 1.506 117.224 115.700 0.029 0.000 2.502 61 S HA -0.196 4.273 4.470 -0.002 0.000 0.219 61 S C 2.008 176.630 174.600 0.037 0.000 1.064 61 S CA 1.090 59.310 58.200 0.033 0.000 1.173 61 S CB -0.047 63.170 63.200 0.028 0.000 1.118 61 S HN 0.507 nan 8.310 nan 0.000 0.406 62 E N 1.086 121.304 120.200 0.031 0.000 2.108 62 E HA -0.232 4.117 4.350 -0.002 0.000 0.203 62 E C 1.993 178.616 176.600 0.039 0.000 1.022 62 E CA 1.931 58.349 56.400 0.031 0.000 0.823 62 E CB -1.555 28.157 29.700 0.019 0.000 0.744 62 E HN 0.481 nan 8.360 nan 0.000 0.456 63 T N 2.186 116.761 114.554 0.034 0.000 2.529 63 T HA -0.230 4.119 4.350 -0.002 0.000 0.261 63 T C 1.636 176.365 174.700 0.048 0.000 1.110 63 T CA 1.884 64.006 62.100 0.036 0.000 1.192 63 T CB -0.692 68.193 68.868 0.028 0.000 0.864 63 T HN 0.316 nan 8.240 nan 0.000 0.407 64 D N 0.843 121.270 120.400 0.044 0.000 2.158 64 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 64 D C 2.241 178.582 176.300 0.068 0.000 0.995 64 D CA 0.826 54.854 54.000 0.046 0.000 0.846 64 D CB -0.268 40.553 40.800 0.035 0.000 0.941 64 D HN 0.284 nan 8.370 nan 0.000 0.456 65 L N 0.657 121.931 121.223 0.085 0.000 1.989 65 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 65 L C 2.388 179.393 176.870 0.225 0.000 1.071 65 L CA 1.593 56.518 54.840 0.141 0.000 0.749 65 L CB -0.263 41.872 42.059 0.126 0.000 0.890 65 L HN 0.051 nan 8.230 nan 0.000 0.431 66 E N -0.413 119.885 120.200 0.162 0.000 2.153 66 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 66 E C 2.065 178.767 176.600 0.171 0.000 0.988 66 E CA 0.923 57.427 56.400 0.174 0.000 0.811 66 E CB -0.136 29.612 29.700 0.080 0.000 0.746 66 E HN 0.610 nan 8.360 nan 0.000 0.466 67 A N 1.002 123.887 122.820 0.109 0.000 2.019 67 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 67 A C 2.071 179.689 177.584 0.055 0.000 1.164 67 A CA 0.790 52.870 52.037 0.071 0.000 0.644 67 A CB -0.253 18.774 19.000 0.045 0.000 0.805 67 A HN 0.163 nan 8.150 nan 0.000 0.449 68 L N -2.313 118.942 121.223 0.054 0.000 2.240 68 L HA 0.141 4.479 4.340 -0.002 0.000 0.211 68 L C 1.848 178.624 176.870 -0.157 0.000 1.106 68 L CA 1.487 56.287 54.840 -0.067 0.000 0.793 68 L CB -0.510 41.475 42.059 -0.123 0.000 0.927 68 L HN 0.396 nan 8.230 nan 0.000 0.446 69 F N -0.548 119.408 119.950 0.011 0.000 2.243 69 F HA 0.013 4.539 4.527 -0.002 0.000 0.287 69 F C 2.195 178.001 175.800 0.009 0.000 1.067 69 F CA 1.124 59.130 58.000 0.011 0.000 1.304 69 F CB -0.592 38.413 39.000 0.009 0.000 1.087 69 F HN 0.290 nan 8.300 nan 0.000 0.513 70 N N 0.571 119.390 118.700 0.199 0.000 2.520 70 N HA -0.065 4.674 4.740 -0.002 0.000 0.185 70 N C 1.468 177.019 175.510 0.069 0.000 1.068 70 N CA 0.850 53.969 53.050 0.114 0.000 0.911 70 N CB -0.180 38.358 38.487 0.084 0.000 0.961 70 N HN 0.150 nan 8.380 nan 0.000 0.446 71 A N -0.101 122.750 122.820 0.051 0.000 2.206 71 A HA 0.151 4.469 4.320 -0.002 0.000 0.211 71 A C 1.805 179.398 177.584 0.014 0.000 1.158 71 A CA 0.563 52.613 52.037 0.022 0.000 0.761 71 A CB -0.007 18.995 19.000 0.004 0.000 0.801 71 A HN 0.244 nan 8.150 nan 0.000 0.473 72 V N -1.498 118.431 119.914 0.025 0.000 2.840 72 V HA -0.037 4.081 4.120 -0.002 0.000 0.234 72 V C 2.303 178.422 176.094 0.043 0.000 1.159 72 V CA 0.955 63.267 62.300 0.021 0.000 1.194 72 V CB -0.819 31.004 31.823 0.001 0.000 0.971 72 V HN 0.440 nan 8.190 nan 0.000 0.494 73 M N 1.933 121.578 119.600 0.075 0.000 2.088 73 M HA -0.159 4.320 4.480 -0.002 0.000 0.256 73 M C 0.448 176.776 176.300 0.047 0.000 1.071 73 M CA 2.069 57.412 55.300 0.072 0.000 1.097 73 M CB -0.346 32.311 32.600 0.095 0.000 1.315 73 M HN 0.642 nan 8.290 nan 0.000 0.406 74 N N -1.516 117.210 118.700 0.044 0.000 2.648 74 N HA 0.223 4.961 4.740 -0.002 0.000 0.261 74 N C -2.793 172.733 175.510 0.027 0.000 1.138 74 N CA -1.312 51.756 53.050 0.031 0.000 0.804 74 N CB 1.244 39.748 38.487 0.028 0.000 1.237 74 N HN -0.117 nan 8.380 nan 0.000 0.532 75 P HA -0.181 nan 4.420 nan 0.000 0.216 75 P C 1.325 178.634 177.300 0.015 0.000 1.157 75 P CA 1.467 64.576 63.100 0.016 0.000 0.880 75 P CB 0.362 32.068 31.700 0.011 0.000 0.791 76 K N -1.056 119.352 120.400 0.013 0.000 2.097 76 K HA 0.001 4.320 4.320 -0.002 0.000 0.205 76 K C 1.884 178.492 176.600 0.013 0.000 1.050 76 K CA 1.365 57.659 56.287 0.011 0.000 0.938 76 K CB -1.725 30.780 32.500 0.009 0.000 0.718 76 K HN 0.191 nan 8.250 nan 0.000 0.442 77 T N 1.146 115.709 114.554 0.015 0.000 3.098 77 T HA 0.051 4.399 4.350 -0.002 0.000 0.266 77 T C 0.785 175.496 174.700 0.018 0.000 1.145 77 T CA 0.586 62.696 62.100 0.016 0.000 1.092 77 T CB -0.104 68.776 68.868 0.019 0.000 0.908 77 T HN 0.235 nan 8.240 nan 0.000 0.526 78 A N 1.485 124.316 122.820 0.019 0.000 2.311 78 A HA 0.733 5.052 4.320 -0.002 0.000 0.334 78 A C -0.195 177.397 177.584 0.014 0.000 1.139 78 A CA -0.790 51.259 52.037 0.020 0.000 0.830 78 A CB 0.803 19.817 19.000 0.023 0.000 1.234 78 A HN 0.133 nan 8.150 nan 0.000 0.483 79 N N 0.325 119.033 118.700 0.014 0.000 2.648 79 N HA 0.460 5.199 4.740 -0.002 0.000 0.261 79 N C -1.054 174.462 175.510 0.009 0.000 1.138 79 N CA -0.116 52.941 53.050 0.010 0.000 0.804 79 N CB 1.243 39.735 38.487 0.009 0.000 1.237 79 N HN 0.762 nan 8.380 nan 0.000 0.532 80 V N 0.651 120.570 119.914 0.008 0.000 3.113 80 V HA 0.821 4.940 4.120 -0.002 0.000 0.316 80 V C -1.973 174.122 176.094 0.003 0.000 1.125 80 V CA -1.748 60.556 62.300 0.006 0.000 1.026 80 V CB 0.346 32.172 31.823 0.004 0.000 1.080 80 V HN 0.266 nan 8.190 nan 0.000 0.444 81 P HA 0.345 nan 4.420 nan 0.000 0.271 81 P C -0.982 176.317 177.300 -0.002 0.000 1.233 81 P CA -0.212 62.888 63.100 -0.000 0.000 0.789 81 P CB 0.326 32.026 31.700 -0.000 0.000 0.951 82 Q N -0.200 119.598 119.800 -0.002 0.000 2.413 82 Q HA 0.633 4.972 4.340 -0.002 0.000 0.276 82 Q C -1.178 174.820 176.000 -0.004 0.000 1.099 82 Q CA -0.599 55.202 55.803 -0.004 0.000 0.814 82 Q CB 2.190 30.926 28.738 -0.003 0.000 1.379 82 Q HN 0.673 nan 8.270 nan 0.000 0.436 83 T N -2.319 112.232 114.554 -0.005 0.000 2.792 83 T HA 0.420 4.769 4.350 -0.002 0.000 0.303 83 T C -0.689 174.007 174.700 -0.007 0.000 1.310 83 T CA -0.728 61.369 62.100 -0.006 0.000 1.007 83 T CB 0.734 69.599 68.868 -0.004 0.000 1.335 83 T HN 0.295 nan 8.240 nan 0.000 0.504 84 V N 2.217 122.126 119.914 -0.009 0.000 2.470 84 V HA 0.306 4.424 4.120 -0.002 0.000 0.276 84 V C -2.215 173.874 176.094 -0.008 0.000 1.040 84 V CA -1.366 60.927 62.300 -0.012 0.000 1.008 84 V CB -0.194 31.619 31.823 -0.016 0.000 0.990 84 V HN 0.733 nan 8.190 nan 0.000 0.477 85 P HA 0.109 nan 4.420 nan 0.000 0.265 85 P C 1.113 178.421 177.300 0.014 0.000 1.193 85 P CA -0.149 62.953 63.100 0.003 0.000 0.765 85 P CB 0.437 32.130 31.700 -0.012 0.000 0.823 86 M N 2.306 121.944 119.600 0.063 0.000 2.143 86 M HA -0.226 4.253 4.480 -0.002 0.000 0.258 86 M C 1.853 178.255 176.300 0.171 0.000 1.071 86 M CA 1.892 57.260 55.300 0.114 0.000 1.088 86 M CB -1.238 31.487 32.600 0.208 0.000 1.360 86 M HN 0.364 nan 8.290 nan 0.000 0.404 87 R N 0.674 121.178 120.500 0.007 0.000 2.127 87 R HA -0.047 4.292 4.340 -0.002 0.000 0.238 87 R C 1.946 178.068 176.300 -0.297 0.000 1.134 87 R CA 1.232 57.067 56.100 -0.441 0.000 0.975 87 R CB -0.413 29.665 30.300 -0.371 0.000 0.865 87 R HN 0.457 nan 8.270 nan 0.000 0.447 88 L N -0.454 120.696 121.223 -0.123 0.000 2.477 88 L HA 0.175 4.514 4.340 -0.002 0.000 0.220 88 L C 0.699 177.541 176.870 -0.047 0.000 1.106 88 L CA 0.001 54.789 54.840 -0.086 0.000 0.851 88 L CB -0.075 41.947 42.059 -0.061 0.000 0.994 88 L HN 0.044 nan 8.230 nan 0.000 0.462 89 R N 0.652 121.138 120.500 -0.024 0.000 2.738 89 R HA 0.131 4.470 4.340 -0.002 0.000 0.275 89 R C 0.096 176.390 176.300 -0.009 0.000 1.121 89 R CA -0.281 55.805 56.100 -0.023 0.000 1.207 89 R CB 0.324 30.599 30.300 -0.042 0.000 1.141 89 R HN -0.049 nan 8.270 nan 0.000 0.571 90 K N 1.940 122.327 120.400 -0.023 0.000 2.142 90 K HA 0.199 4.518 4.320 -0.002 0.000 0.250 90 K C -0.676 175.908 176.600 -0.027 0.000 1.148 90 K CA 0.111 56.391 56.287 -0.011 0.000 1.040 90 K CB -0.068 32.423 32.500 -0.014 0.000 1.569 90 K HN 0.242 nan 8.250 nan 0.000 0.361 91 L N 2.581 123.806 121.223 0.004 0.000 2.354 91 L HA 0.499 4.838 4.340 -0.002 0.000 0.264 91 L C -2.199 174.705 176.870 0.056 0.000 1.008 91 L CA -2.641 52.162 54.840 -0.062 0.000 0.819 91 L CB 1.462 43.325 42.059 -0.326 0.000 1.339 91 L HN 0.257 nan 8.230 nan 0.000 0.420 92 P HA 0.033 nan 4.420 nan 0.000 0.267 92 P C -0.257 177.133 177.300 0.150 0.000 1.200 92 P CA -0.173 62.978 63.100 0.084 0.000 0.772 92 P CB 0.557 32.300 31.700 0.071 0.000 0.855 93 D N 0.451 120.948 120.400 0.163 0.000 2.149 93 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 93 D C 1.828 178.254 176.300 0.209 0.000 0.990 93 D CA 1.780 55.922 54.000 0.236 0.000 0.839 93 D CB -0.595 40.296 40.800 0.151 0.000 0.948 93 D HN 0.442 nan 8.370 nan 0.000 0.460 94 S N 0.296 116.059 115.700 0.105 0.000 2.402 94 S HA -0.243 4.225 4.470 -0.002 0.000 0.233 94 S C 1.922 176.505 174.600 -0.029 0.000 1.030 94 S CA 0.513 58.738 58.200 0.042 0.000 1.003 94 S CB -0.995 62.213 63.200 0.013 0.000 0.813 94 S HN 0.237 nan 8.310 nan 0.000 0.477 95 F N 1.275 121.054 119.950 -0.286 0.000 2.373 95 F HA 0.057 4.583 4.527 -0.002 0.000 0.300 95 F C 0.992 176.344 175.800 -0.746 0.000 1.080 95 F CA 0.877 58.506 58.000 -0.617 0.000 1.417 95 F CB -0.110 38.304 39.000 -0.976 0.000 1.070 95 F HN 0.207 nan 8.300 nan 0.000 0.546 96 F N -0.779 119.270 119.950 0.164 0.000 2.789 96 F HA 0.200 4.725 4.527 -0.003 0.000 0.320 96 F C 0.243 176.069 175.800 0.043 0.000 1.079 96 F CA -0.529 57.538 58.000 0.112 0.000 1.205 96 F CB -0.228 38.847 39.000 0.126 0.000 1.046 96 F HN -0.318 nan 8.300 nan 0.000 0.586 97 K N 1.117 121.614 120.400 0.161 0.000 2.339 97 K HA 0.555 4.873 4.320 -0.002 0.000 0.264 97 K C -3.013 173.598 176.600 0.019 0.000 0.986 97 K CA -1.872 54.466 56.287 0.085 0.000 0.866 97 K CB 0.996 33.546 32.500 0.083 0.000 1.103 97 K HN -0.226 nan 8.250 nan 0.000 0.441 98 P HA 0.066 nan 4.420 nan 0.000 0.267 98 P C -2.323 174.966 177.300 -0.019 0.000 1.201 98 P CA -0.695 62.390 63.100 -0.026 0.000 0.775 98 P CB -0.302 31.389 31.700 -0.016 0.000 0.854 99 P HA 0.170 nan 4.420 nan 0.000 0.271 99 P C -1.225 176.067 177.300 -0.012 0.000 1.218 99 P CA -0.181 62.906 63.100 -0.021 0.000 0.780 99 P CB 0.952 32.634 31.700 -0.030 0.000 0.901 100 E N 0.000 120.196 120.200 -0.007 0.000 2.725 100 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 100 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 100 E CB 0.000 29.700 29.700 0.000 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440