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 2ggv_1_A DATA FIRST_RESID 50 DATA SEQUENCE TDMWIERTAD ISWESDAEIT GSSERVDVRL DDDGNFQLMN DPGA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.771 174.700 0.118 0.000 1.109 50 T CA 0.000 62.145 62.100 0.075 0.000 1.349 50 T CB 0.000 68.918 68.868 0.083 0.000 0.612 51 D N 0.355 120.828 120.400 0.121 0.000 2.194 51 D HA 0.228 4.870 4.640 0.004 0.000 0.204 51 D C 0.724 177.159 176.300 0.224 0.000 0.964 51 D CA 1.129 55.210 54.000 0.136 0.000 0.846 51 D CB 0.009 40.856 40.800 0.079 0.000 0.962 51 D HN 0.495 nan 8.370 nan 0.000 0.490 52 M N -0.811 118.932 119.600 0.240 0.000 2.575 52 M HA 0.490 4.972 4.480 0.004 0.000 0.284 52 M C -1.687 174.819 176.300 0.344 0.000 1.253 52 M CA -0.987 54.428 55.300 0.191 0.000 0.861 52 M CB 3.212 35.824 32.600 0.019 0.000 1.733 52 M HN 0.043 nan 8.290 nan 0.000 0.462 53 W N 1.688 122.989 121.300 0.002 0.000 3.025 53 W HA 0.856 5.519 4.660 0.005 0.000 0.343 53 W C -2.116 174.404 176.519 0.002 0.000 1.246 53 W CA -1.001 56.346 57.345 0.002 0.000 1.178 53 W CB 0.555 30.016 29.460 0.002 0.000 1.463 53 W HN 0.709 nan 8.180 nan 0.000 0.578 54 I N -0.655 120.004 120.570 0.149 0.000 2.740 54 I HA 0.746 4.918 4.170 0.004 0.000 0.303 54 I C -1.014 175.176 176.117 0.120 0.000 1.044 54 I CA -1.218 60.098 61.300 0.025 0.000 1.064 54 I CB 2.440 40.452 38.000 0.020 0.000 1.249 54 I HN 0.628 nan 8.210 nan 0.000 0.433 55 E N 3.659 123.891 120.200 0.055 0.000 2.263 55 E HA 0.369 4.721 4.350 0.004 0.000 0.268 55 E C -1.230 175.396 176.600 0.044 0.000 0.884 55 E CA -0.907 55.546 56.400 0.089 0.000 0.766 55 E CB 2.775 32.541 29.700 0.110 0.000 1.196 55 E HN 0.505 nan 8.360 nan 0.000 0.416 56 R N 1.404 121.931 120.500 0.045 0.000 2.449 56 R HA 0.080 4.422 4.340 0.004 0.000 0.296 56 R C 0.414 176.730 176.300 0.026 0.000 1.047 56 R CA 0.717 56.835 56.100 0.029 0.000 1.018 56 R CB 0.623 30.940 30.300 0.029 0.000 0.962 56 R HN 0.532 nan 8.270 nan 0.000 0.428 57 T N 1.271 115.836 114.554 0.017 0.000 2.986 57 T HA 0.397 4.749 4.350 0.004 0.000 0.264 57 T C -0.868 173.840 174.700 0.014 0.000 0.964 57 T CA 0.486 62.595 62.100 0.015 0.000 0.895 57 T CB 0.457 69.330 68.868 0.008 0.000 1.163 57 T HN 0.700 nan 8.240 nan 0.000 0.517 58 A N 0.560 123.387 122.820 0.012 0.000 2.608 58 A HA 0.637 4.959 4.320 0.004 0.000 0.292 58 A C -1.794 175.798 177.584 0.014 0.000 1.066 58 A CA -0.827 51.217 52.037 0.012 0.000 0.676 58 A CB 0.929 19.933 19.000 0.006 0.000 1.277 58 A HN 0.210 nan 8.150 nan 0.000 0.413 59 D N 0.288 120.698 120.400 0.016 0.000 2.354 59 D HA 0.442 5.084 4.640 0.004 0.000 0.247 59 D C -0.124 176.190 176.300 0.023 0.000 1.138 59 D CA 0.230 54.241 54.000 0.020 0.000 0.958 59 D CB 0.776 41.589 40.800 0.022 0.000 1.144 59 D HN 0.430 nan 8.370 nan 0.000 0.458 60 I N 1.155 121.742 120.570 0.029 0.000 2.291 60 I HA 0.155 4.327 4.170 0.004 0.000 0.292 60 I C 0.220 176.371 176.117 0.056 0.000 1.064 60 I CA -0.025 61.298 61.300 0.038 0.000 1.269 60 I CB 0.135 38.157 38.000 0.037 0.000 1.418 60 I HN 0.227 nan 8.210 nan 0.000 0.485 61 S N 5.609 121.351 115.700 0.070 0.000 2.565 61 S HA 0.346 4.818 4.470 0.004 0.000 0.269 61 S C -1.173 173.522 174.600 0.158 0.000 1.153 61 S CA -0.983 57.285 58.200 0.114 0.000 0.835 61 S CB 1.719 64.975 63.200 0.093 0.000 1.122 61 S HN 0.612 nan 8.310 nan 0.000 0.462 62 W N 2.118 123.420 121.300 0.004 0.000 2.218 62 W HA 0.396 5.055 4.660 -0.001 0.000 0.326 62 W C -0.878 175.644 176.519 0.005 0.000 1.276 62 W CA 0.179 57.526 57.345 0.003 0.000 1.210 62 W CB 0.848 30.310 29.460 0.003 0.000 1.143 62 W HN 0.731 nan 8.180 nan 0.000 0.563 63 E N 3.249 123.280 120.200 -0.281 0.000 2.145 63 E HA 0.111 4.464 4.350 0.004 0.000 0.270 63 E C 0.881 177.389 176.600 -0.154 0.000 0.906 63 E CA -0.286 56.029 56.400 -0.141 0.000 0.761 63 E CB 2.075 31.680 29.700 -0.158 0.000 1.116 63 E HN 0.409 nan 8.360 nan 0.000 0.408 64 S N 2.394 118.131 115.700 0.062 0.000 2.365 64 S HA -0.184 4.288 4.470 0.004 0.000 0.225 64 S C 1.070 175.677 174.600 0.011 0.000 1.039 64 S CA 1.400 59.659 58.200 0.099 0.000 1.033 64 S CB 0.042 63.306 63.200 0.106 0.000 0.887 64 S HN 0.480 nan 8.310 nan 0.000 0.447 65 D N 1.475 121.863 120.400 -0.021 0.000 2.218 65 D HA 0.022 4.665 4.640 0.004 0.000 0.204 65 D C 2.047 178.306 176.300 -0.067 0.000 0.976 65 D CA 1.049 55.030 54.000 -0.031 0.000 0.853 65 D CB -0.394 40.391 40.800 -0.025 0.000 0.939 65 D HN 0.426 nan 8.370 nan 0.000 0.481 66 A N 0.830 123.571 122.820 -0.132 0.000 1.930 66 A HA -0.184 4.138 4.320 0.004 0.000 0.217 66 A C 2.108 179.591 177.584 -0.168 0.000 1.175 66 A CA 1.373 53.301 52.037 -0.181 0.000 0.627 66 A CB -0.462 18.363 19.000 -0.293 0.000 0.815 66 A HN 0.198 nan 8.150 nan 0.000 0.443 67 E N -0.232 119.877 120.200 -0.152 0.000 2.110 67 E HA -0.167 4.186 4.350 0.004 0.000 0.193 67 E C 1.746 178.352 176.600 0.010 0.000 0.988 67 E CA 1.391 57.776 56.400 -0.024 0.000 0.804 67 E CB -0.179 29.615 29.700 0.157 0.000 0.745 67 E HN 0.719 nan 8.360 nan 0.000 0.458 68 I N -0.068 120.503 120.570 0.003 0.000 2.406 68 I HA -0.144 4.028 4.170 0.004 0.000 0.249 68 I C 2.330 178.444 176.117 -0.004 0.000 1.122 68 I CA 1.465 62.771 61.300 0.010 0.000 1.431 68 I CB 0.006 38.014 38.000 0.014 0.000 1.087 68 I HN 0.176 nan 8.210 nan 0.000 0.424 69 T N -3.455 111.086 114.554 -0.022 0.000 2.985 69 T HA 0.448 4.800 4.350 0.004 0.000 0.254 69 T C 1.496 176.176 174.700 -0.033 0.000 1.021 69 T CA 0.423 62.509 62.100 -0.024 0.000 0.957 69 T CB 1.032 69.884 68.868 -0.026 0.000 1.047 69 T HN 0.445 nan 8.240 nan 0.000 0.511 70 G N 0.630 109.400 108.800 -0.050 0.000 2.284 70 G HA2 -0.173 3.789 3.960 0.004 0.000 0.230 70 G HA3 -0.173 3.789 3.960 0.004 0.000 0.230 70 G C 0.149 175.000 174.900 -0.081 0.000 1.021 70 G CA 0.133 45.197 45.100 -0.060 0.000 0.619 70 G HN 1.127 nan 8.290 nan 0.000 0.510 71 S N -0.585 115.070 115.700 -0.075 0.000 2.603 71 S HA 0.678 5.150 4.470 0.004 0.000 0.274 71 S C -1.038 173.520 174.600 -0.071 0.000 1.168 71 S CA 0.762 58.916 58.200 -0.077 0.000 0.963 71 S CB 1.697 64.864 63.200 -0.055 0.000 1.078 71 S HN 1.284 nan 8.310 nan 0.000 0.477 72 S N 3.040 118.691 115.700 -0.082 0.000 2.571 72 S HA 0.429 4.902 4.470 0.004 0.000 0.284 72 S C -0.876 173.691 174.600 -0.056 0.000 1.128 72 S CA -0.600 57.562 58.200 -0.064 0.000 0.970 72 S CB 1.505 64.663 63.200 -0.070 0.000 1.039 72 S HN 0.835 nan 8.310 nan 0.000 0.485 73 E N 2.820 122.997 120.200 -0.038 0.000 2.413 73 E HA 0.105 4.457 4.350 0.004 0.000 0.263 73 E C 0.006 176.593 176.600 -0.023 0.000 1.015 73 E CA -0.039 56.343 56.400 -0.028 0.000 0.916 73 E CB 0.545 30.233 29.700 -0.020 0.000 0.947 73 E HN 0.489 nan 8.360 nan 0.000 0.440 74 R N 1.912 122.401 120.500 -0.018 0.000 2.582 74 R HA 0.209 4.551 4.340 0.004 0.000 0.271 74 R C -0.591 175.717 176.300 0.012 0.000 1.078 74 R CA -0.430 55.666 56.100 -0.007 0.000 1.127 74 R CB 1.004 31.300 30.300 -0.006 0.000 1.038 74 R HN 0.306 nan 8.270 nan 0.000 0.500 75 V N 2.897 122.825 119.914 0.024 0.000 2.233 75 V HA 0.111 4.233 4.120 0.004 0.000 0.261 75 V C -0.945 175.184 176.094 0.059 0.000 1.076 75 V CA -0.487 61.843 62.300 0.050 0.000 1.001 75 V CB 0.635 32.492 31.823 0.056 0.000 1.206 75 V HN 0.632 nan 8.190 nan 0.000 0.468 76 D N 3.146 123.577 120.400 0.052 0.000 2.443 76 D HA 0.413 5.055 4.640 0.004 0.000 0.221 76 D C 0.023 176.355 176.300 0.052 0.000 1.097 76 D CA 0.168 54.194 54.000 0.042 0.000 0.865 76 D CB 2.264 43.081 40.800 0.029 0.000 1.034 76 D HN 0.436 nan 8.370 nan 0.000 0.511 77 V N 0.282 120.221 119.914 0.042 0.000 2.715 77 V HA 0.673 4.795 4.120 0.004 0.000 0.310 77 V C -0.089 175.965 176.094 -0.067 0.000 1.054 77 V CA -1.005 61.313 62.300 0.029 0.000 0.928 77 V CB 2.541 34.413 31.823 0.081 0.000 1.007 77 V HN 0.225 nan 8.190 nan 0.000 0.437 78 R N 3.012 123.467 120.500 -0.075 0.000 2.599 78 R HA 0.741 5.083 4.340 0.004 0.000 0.295 78 R C -1.410 174.795 176.300 -0.158 0.000 0.963 78 R CA -0.743 55.298 56.100 -0.099 0.000 0.883 78 R CB 2.259 32.536 30.300 -0.038 0.000 1.171 78 R HN 0.737 nan 8.270 nan 0.000 0.450 79 L N 3.260 124.373 121.223 -0.183 0.000 2.313 79 L HA 0.294 4.637 4.340 0.004 0.000 0.283 79 L C 0.132 176.947 176.870 -0.092 0.000 1.013 79 L CA -0.950 53.773 54.840 -0.194 0.000 0.816 79 L CB 1.550 43.447 42.059 -0.269 0.000 1.236 79 L HN 0.706 nan 8.230 nan 0.000 0.419 80 D N 0.969 121.339 120.400 -0.051 0.000 2.325 80 D HA -0.046 4.596 4.640 0.004 0.000 0.262 80 D C 0.847 177.131 176.300 -0.026 0.000 1.263 80 D CA -0.203 53.781 54.000 -0.026 0.000 1.020 80 D CB 0.391 41.188 40.800 -0.005 0.000 1.117 80 D HN 0.605 nan 8.370 nan 0.000 0.545 81 D N -0.637 119.755 120.400 -0.014 0.000 2.133 81 D HA -0.233 4.409 4.640 0.004 0.000 0.195 81 D C 0.853 177.148 176.300 -0.008 0.000 0.997 81 D CA 1.407 55.400 54.000 -0.011 0.000 0.840 81 D CB -0.640 40.157 40.800 -0.005 0.000 0.947 81 D HN 0.463 nan 8.370 nan 0.000 0.452 82 D N -0.297 120.103 120.400 0.000 0.000 2.355 82 D HA 0.156 4.798 4.640 0.004 0.000 0.218 82 D C 1.526 177.833 176.300 0.013 0.000 1.004 82 D CA 1.033 55.038 54.000 0.009 0.000 0.880 82 D CB 0.425 41.236 40.800 0.017 0.000 0.911 82 D HN 0.529 nan 8.370 nan 0.000 0.528 83 G N 1.115 109.913 108.800 -0.003 0.000 2.141 83 G HA2 -0.238 3.724 3.960 0.004 0.000 0.231 83 G HA3 -0.238 3.724 3.960 0.004 0.000 0.231 83 G C 0.042 174.963 174.900 0.035 0.000 0.984 83 G CA -0.509 44.585 45.100 -0.010 0.000 0.660 83 G HN 0.162 nan 8.290 nan 0.000 0.525 84 N N 0.134 118.867 118.700 0.054 0.000 2.520 84 N HA 0.504 5.246 4.740 0.004 0.000 0.273 84 N C 0.066 175.651 175.510 0.125 0.000 1.155 84 N CA -0.005 53.127 53.050 0.137 0.000 0.967 84 N CB 0.365 38.909 38.487 0.096 0.000 1.092 84 N HN 0.178 nan 8.380 nan 0.000 0.457 85 F N 0.640 120.593 119.950 0.004 0.000 2.412 85 F HA 0.172 4.701 4.527 0.003 0.000 0.348 85 F C 1.222 177.025 175.800 0.005 0.000 1.102 85 F CA -0.282 57.721 58.000 0.005 0.000 1.196 85 F CB 0.960 39.962 39.000 0.004 0.000 1.144 85 F HN 0.146 nan 8.300 nan 0.000 0.541 86 Q N 3.430 123.315 119.800 0.141 0.000 2.312 86 Q HA 0.388 4.731 4.340 0.004 0.000 0.263 86 Q C -1.528 174.542 176.000 0.118 0.000 0.995 86 Q CA -1.226 54.642 55.803 0.108 0.000 0.853 86 Q CB 2.018 30.788 28.738 0.053 0.000 1.300 86 Q HN 0.629 nan 8.270 nan 0.000 0.448 87 L N 5.183 126.470 121.223 0.106 0.000 2.270 87 L HA 0.192 4.534 4.340 0.004 0.000 0.286 87 L C 0.970 177.876 176.870 0.059 0.000 1.059 87 L CA 0.386 55.282 54.840 0.092 0.000 0.839 87 L CB 0.603 42.708 42.059 0.078 0.000 1.221 87 L HN 0.935 nan 8.230 nan 0.000 0.431 88 M N 2.660 122.291 119.600 0.052 0.000 2.149 88 M HA -0.194 4.288 4.480 0.004 0.000 0.261 88 M C 1.006 177.325 176.300 0.032 0.000 1.064 88 M CA 1.634 56.956 55.300 0.037 0.000 1.102 88 M CB 0.039 32.657 32.600 0.031 0.000 1.369 88 M HN 0.732 nan 8.290 nan 0.000 0.408 89 N N 0.779 119.497 118.700 0.031 0.000 2.453 89 N HA -0.090 4.652 4.740 0.004 0.000 0.183 89 N C 0.247 175.768 175.510 0.017 0.000 1.041 89 N CA 0.569 53.631 53.050 0.020 0.000 0.900 89 N CB -0.471 38.026 38.487 0.018 0.000 0.961 89 N HN 0.458 nan 8.380 nan 0.000 0.443 90 D N 1.842 122.256 120.400 0.023 0.000 2.390 90 D HA 0.035 4.677 4.640 0.004 0.000 0.249 90 D C -1.358 174.954 176.300 0.019 0.000 1.144 90 D CA -1.448 52.563 54.000 0.019 0.000 0.880 90 D CB 1.784 42.599 40.800 0.024 0.000 1.182 90 D HN 0.074 nan 8.370 nan 0.000 0.451 91 P HA 0.013 nan 4.420 nan 0.000 0.230 91 P C 0.891 178.205 177.300 0.023 0.000 1.158 91 P CA 0.403 63.511 63.100 0.014 0.000 0.769 91 P CB 0.380 32.083 31.700 0.006 0.000 0.807 92 G N -0.577 108.238 108.800 0.025 0.000 2.939 92 G HA2 0.356 4.318 3.960 0.004 0.000 0.216 92 G HA3 0.356 4.318 3.960 0.004 0.000 0.216 92 G C 0.817 175.739 174.900 0.035 0.000 1.125 92 G CA 0.469 45.587 45.100 0.030 0.000 0.766 92 G HN 0.446 nan 8.290 nan 0.000 0.541 93 A N 0.000 122.841 122.820 0.036 0.000 0.000 93 A HA 0.000 4.322 4.320 0.004 0.000 0.000 93 A CA 0.000 52.060 52.037 0.039 0.000 0.000 93 A CB 0.000 19.024 19.000 0.040 0.000 0.000 93 A HN 0.000 nan 8.150 nan 0.000 0.000