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 2cwb_1_A DATA FIRST_RESID 63 DATA SEQUENCE GSQWQPQLQQ LRDMGIQDDE LSLRALQATG GDIQAALELI FAGGAP 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 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.890 3.960 -0.116 0.000 0.244 63 G C 0.000 174.585 174.900 -0.524 0.000 0.946 63 G CA 0.000 44.978 45.100 -0.203 0.000 0.502 64 S N 2.318 117.774 115.700 -0.406 0.000 2.422 64 S HA 0.206 4.310 4.470 -0.610 0.000 0.308 64 S C 0.830 175.168 174.600 -0.436 0.000 1.097 64 S CA -1.126 56.801 58.200 -0.454 0.000 1.099 64 S CB 0.706 63.758 63.200 -0.247 0.000 0.976 64 S HN 0.013 8.172 8.310 -0.252 0.000 0.471 65 Q N 2.931 122.356 119.800 -0.624 0.000 2.258 65 Q HA -0.375 3.839 4.340 -0.210 0.000 0.167 65 Q C -0.594 175.438 176.000 0.054 0.000 0.586 65 Q CA 1.747 57.396 55.803 -0.255 0.000 1.398 65 Q CB -0.700 27.985 28.738 -0.090 0.000 1.415 65 Q HN 0.903 8.619 8.270 -0.923 0.000 0.903 66 W N -7.408 113.893 121.300 0.003 0.000 3.207 66 W HA -0.427 4.477 4.660 0.004 -0.242 0.291 66 W C 0.830 177.352 176.519 0.004 0.000 1.105 66 W CA 0.735 58.082 57.345 0.004 0.000 0.612 66 W CB -3.311 26.152 29.460 0.004 0.000 2.140 66 W HN 0.287 8.007 8.180 -0.507 0.156 1.420 67 Q N -1.585 118.301 119.800 0.144 0.000 2.123 67 Q HA -0.189 4.223 4.340 0.120 0.000 0.199 67 Q C -0.910 175.132 176.000 0.069 0.000 0.966 67 Q CA 5.092 60.954 55.803 0.098 0.000 0.845 67 Q CB -1.465 27.309 28.738 0.060 0.000 0.907 67 Q HN -0.377 7.868 8.270 0.074 0.070 0.439 68 P HA -0.189 4.248 4.420 0.029 0.000 0.218 68 P C 1.365 178.700 177.300 0.057 0.000 1.148 68 P CA 2.958 66.081 63.100 0.038 0.000 0.822 68 P CB -0.457 31.254 31.700 0.018 0.000 0.784 69 Q N -2.877 116.979 119.800 0.093 0.000 2.083 69 Q HA -0.217 4.172 4.340 0.082 0.000 0.198 69 Q C 2.513 178.566 176.000 0.089 0.000 0.969 69 Q CA 3.064 58.932 55.803 0.108 0.000 0.838 69 Q CB -0.894 27.953 28.738 0.182 0.000 0.900 69 Q HN -0.006 8.221 8.270 0.111 0.110 0.436 70 L N -0.508 120.775 121.223 0.100 0.000 2.013 70 L HA -0.360 4.016 4.340 0.061 0.000 0.212 70 L C 2.582 179.482 176.870 0.050 0.000 1.073 70 L CA 2.672 57.554 54.840 0.070 0.000 0.753 70 L CB -0.712 41.392 42.059 0.074 0.000 0.890 70 L HN 0.560 8.685 8.230 0.132 0.184 0.432 71 Q N -2.093 117.735 119.800 0.047 0.000 2.291 71 Q HA -0.428 3.930 4.340 0.030 0.000 0.206 71 Q C 2.310 178.328 176.000 0.030 0.000 0.976 71 Q CA 2.919 58.742 55.803 0.034 0.000 0.875 71 Q CB -0.684 28.072 28.738 0.029 0.000 0.927 71 Q HN 0.405 8.597 8.270 0.055 0.110 0.450 72 Q N -2.462 117.360 119.800 0.036 0.000 2.167 72 Q HA -0.215 4.141 4.340 0.026 0.000 0.202 72 Q C 2.243 178.259 176.000 0.027 0.000 0.970 72 Q CA 2.801 58.623 55.803 0.031 0.000 0.855 72 Q CB -0.426 28.335 28.738 0.038 0.000 0.911 72 Q HN -0.562 7.558 8.270 0.045 0.178 0.438 73 L N -3.070 118.171 121.223 0.029 0.000 2.298 73 L HA -0.029 4.325 4.340 0.023 0.000 0.209 73 L C 1.948 178.831 176.870 0.021 0.000 1.084 73 L CA 1.846 56.700 54.840 0.024 0.000 0.816 73 L CB -0.170 41.904 42.059 0.024 0.000 0.967 73 L HN -0.223 7.892 8.230 0.035 0.136 0.460 74 R N -0.762 119.751 120.500 0.023 0.000 2.193 74 R HA -0.286 4.205 4.340 0.017 -0.141 0.229 74 R C 2.158 178.468 176.300 0.017 0.000 1.110 74 R CA 3.211 59.323 56.100 0.019 0.000 0.988 74 R CB -0.419 29.894 30.300 0.021 0.000 0.871 74 R HN 0.527 8.698 8.270 0.027 0.115 0.458 75 D N -0.201 120.210 120.400 0.018 0.000 2.123 75 D HA -0.207 4.441 4.640 0.013 0.000 0.200 75 D C 1.244 177.553 176.300 0.014 0.000 0.976 75 D CA 2.626 56.635 54.000 0.015 0.000 0.831 75 D CB 0.190 40.999 40.800 0.015 0.000 0.974 75 D HN -0.209 8.055 8.370 0.020 0.118 0.469 76 M N -2.321 117.288 119.600 0.015 0.000 2.562 76 M HA -0.057 4.431 4.480 0.013 0.000 0.257 76 M C 0.773 177.081 176.300 0.013 0.000 1.099 76 M CA 0.719 56.028 55.300 0.014 0.000 1.099 76 M CB 0.972 33.582 32.600 0.016 0.000 1.427 76 M HN -0.805 7.378 8.290 0.017 0.117 0.489 77 G N -2.069 106.738 108.800 0.013 0.000 2.135 77 G HA2 -0.291 3.676 3.960 0.011 0.000 0.183 77 G HA3 -0.291 3.676 3.960 0.011 0.000 0.183 77 G C -0.587 174.320 174.900 0.012 0.000 1.004 77 G CA -0.344 44.763 45.100 0.012 0.000 0.677 77 G HN -0.392 7.738 8.290 0.014 0.169 0.512 78 I N 2.374 122.952 120.570 0.014 0.000 2.352 78 I HA 0.054 4.231 4.170 0.012 0.000 0.290 78 I C -0.085 176.039 176.117 0.012 0.000 1.036 78 I CA -2.149 59.159 61.300 0.013 0.000 1.336 78 I CB -1.554 36.455 38.000 0.016 0.000 1.407 78 I HN 0.133 8.253 8.210 0.015 0.099 0.497 79 Q N 6.457 126.263 119.800 0.009 0.000 2.392 79 Q HA -0.017 4.329 4.340 0.010 0.000 0.203 79 Q C -0.165 175.839 176.000 0.006 0.000 0.917 79 Q CA 0.938 56.746 55.803 0.008 0.000 0.939 79 Q CB 0.724 29.465 28.738 0.006 0.000 1.063 79 Q HN 0.510 8.785 8.270 0.008 0.000 0.516 80 D N 2.247 122.650 120.400 0.005 0.000 2.767 80 D HA 0.061 4.700 4.640 -0.001 0.000 0.231 80 D C -0.438 175.862 176.300 -0.000 0.000 1.105 80 D CA 0.835 54.835 54.000 0.000 0.000 1.024 80 D CB -1.525 39.273 40.800 -0.003 0.000 1.123 80 D HN 0.257 8.573 8.370 0.006 0.058 0.470 81 D N 2.437 122.840 120.400 0.005 0.000 2.117 81 D HA -0.346 4.302 4.640 0.012 0.000 0.197 81 D C 1.383 177.681 176.300 -0.002 0.000 0.987 81 D CA 4.503 58.508 54.000 0.009 0.000 0.829 81 D CB 0.159 40.970 40.800 0.018 0.000 0.961 81 D HN 0.314 8.610 8.370 0.006 0.078 0.460 82 E N -0.257 119.939 120.200 -0.006 0.000 2.077 82 E HA -0.265 4.077 4.350 -0.013 0.000 0.193 82 E C 2.519 179.100 176.600 -0.031 0.000 0.989 82 E CA 2.999 59.390 56.400 -0.015 0.000 0.800 82 E CB -0.009 29.684 29.700 -0.012 0.000 0.746 82 E HN 0.215 8.574 8.360 -0.002 0.000 0.452 83 L N -1.111 120.096 121.223 -0.027 0.000 1.976 83 L HA -0.247 4.069 4.340 -0.040 0.000 0.209 83 L C 1.931 178.771 176.870 -0.049 0.000 1.071 83 L CA 2.993 57.812 54.840 -0.035 0.000 0.746 83 L CB -0.905 41.140 42.059 -0.022 0.000 0.890 83 L HN -0.461 7.758 8.230 -0.018 0.000 0.432 84 S N -0.424 115.254 115.700 -0.036 0.000 2.353 84 S HA -0.324 4.123 4.470 -0.040 0.000 0.222 84 S C 2.175 176.719 174.600 -0.093 0.000 1.035 84 S CA 3.618 61.793 58.200 -0.042 0.000 1.025 84 S CB -0.037 63.158 63.200 -0.009 0.000 0.902 84 S HN 0.123 8.247 8.310 -0.022 0.173 0.440 85 L N -0.350 120.820 121.223 -0.089 0.000 2.081 85 L HA -0.275 3.964 4.340 -0.168 0.000 0.212 85 L C 1.557 178.227 176.870 -0.334 0.000 1.080 85 L CA 3.226 57.964 54.840 -0.170 0.000 0.754 85 L CB -0.788 41.228 42.059 -0.071 0.000 0.893 85 L HN 0.312 8.513 8.230 -0.048 0.000 0.433 86 R N -2.077 118.292 120.500 -0.219 0.000 2.093 86 R HA -0.174 4.198 4.340 -0.281 -0.200 0.224 86 R C 2.434 178.602 176.300 -0.220 0.000 1.101 86 R CA 3.165 59.133 56.100 -0.221 0.000 0.979 86 R CB -0.123 30.099 30.300 -0.129 0.000 0.877 86 R HN -0.484 7.571 8.270 -0.145 0.129 0.441 87 A N 0.809 123.530 122.820 -0.165 0.000 1.972 87 A HA -0.255 4.004 4.320 -0.103 0.000 0.219 87 A C 1.962 179.439 177.584 -0.178 0.000 1.169 87 A CA 3.097 55.058 52.037 -0.127 0.000 0.635 87 A CB -0.570 18.388 19.000 -0.069 0.000 0.810 87 A HN -0.151 7.845 8.150 -0.137 0.072 0.446 88 L N -1.298 119.750 121.223 -0.291 0.000 2.044 88 L HA -0.167 4.055 4.340 -0.196 0.000 0.205 88 L C 2.491 178.977 176.870 -0.641 0.000 1.075 88 L CA 2.928 57.511 54.840 -0.428 0.000 0.747 88 L CB -1.029 40.678 42.059 -0.586 0.000 0.903 88 L HN 0.503 8.455 8.230 -0.287 0.106 0.435 89 Q N -1.804 117.471 119.800 -0.876 0.000 2.135 89 Q HA -0.491 3.358 4.340 -0.817 0.000 0.204 89 Q C 2.824 178.672 176.000 -0.253 0.000 0.981 89 Q CA 3.046 58.437 55.803 -0.685 0.000 0.856 89 Q CB -0.395 27.985 28.738 -0.596 0.000 0.902 89 Q HN 0.214 7.861 8.270 -0.862 0.106 0.425 90 A N -2.260 120.438 122.820 -0.203 0.000 1.969 90 A HA -0.148 4.127 4.320 -0.076 0.000 0.218 90 A C 1.456 179.010 177.584 -0.051 0.000 1.169 90 A CA 2.646 54.624 52.037 -0.098 0.000 0.635 90 A CB -0.259 18.691 19.000 -0.083 0.000 0.810 90 A HN -0.041 7.947 8.150 -0.252 0.011 0.445 91 T N -4.762 109.760 114.554 -0.053 0.000 3.009 91 T HA -0.068 4.283 4.350 0.003 0.000 0.258 91 T C 1.686 176.415 174.700 0.049 0.000 1.063 91 T CA 0.835 62.935 62.100 -0.000 0.000 1.139 91 T CB 0.926 69.797 68.868 0.004 0.000 0.890 91 T HN -0.658 7.400 8.240 -0.104 0.119 0.471 92 G N 0.118 108.972 108.800 0.092 0.000 2.211 92 G HA2 -0.191 3.917 3.960 0.245 0.000 0.201 92 G HA3 -0.191 3.857 3.960 0.147 0.000 0.201 92 G C -0.898 174.227 174.900 0.375 0.000 0.997 92 G CA -0.187 45.038 45.100 0.208 0.000 0.652 92 G HN 0.329 8.530 8.290 0.026 0.105 0.500 93 G N -0.473 108.539 108.800 0.353 0.000 2.321 93 G HA2 -0.277 4.123 3.960 0.734 0.000 0.177 93 G HA3 -0.277 3.919 3.960 0.394 0.000 0.177 93 G C -2.135 172.897 174.900 0.220 0.000 1.072 93 G CA -0.360 45.007 45.100 0.445 0.000 0.768 93 G HN -0.596 7.747 8.290 0.194 0.063 0.481 94 D N -0.725 119.760 120.400 0.142 0.000 2.646 94 D HA 0.304 4.996 4.640 0.088 0.000 0.245 94 D C -0.024 176.313 176.300 0.061 0.000 1.099 94 D CA -1.870 52.181 54.000 0.085 0.000 0.849 94 D CB 2.587 43.420 40.800 0.056 0.000 1.448 94 D HN -0.632 7.810 8.370 0.120 0.000 0.489 95 I N 3.157 123.760 120.570 0.054 0.000 2.339 95 I HA -0.299 3.894 4.170 0.039 0.000 0.245 95 I C 1.364 177.494 176.117 0.023 0.000 1.096 95 I CA 2.184 63.507 61.300 0.039 0.000 1.408 95 I CB 0.478 38.503 38.000 0.041 0.000 1.092 95 I HN 0.397 8.640 8.210 0.054 0.000 0.423 96 Q N -0.306 119.504 119.800 0.018 0.000 2.170 96 Q HA -0.352 3.989 4.340 0.002 0.000 0.203 96 Q C 1.787 177.786 176.000 -0.002 0.000 0.976 96 Q CA 2.795 58.600 55.803 0.004 0.000 0.858 96 Q CB -0.388 28.350 28.738 0.001 0.000 0.907 96 Q HN 0.157 8.471 8.270 0.023 -0.030 0.433 97 A N -2.845 119.978 122.820 0.006 0.000 2.016 97 A HA 0.014 4.655 4.320 -0.006 -0.325 0.217 97 A C 0.691 178.278 177.584 0.005 0.000 1.162 97 A CA 1.666 53.704 52.037 0.003 0.000 0.662 97 A CB -0.016 18.990 19.000 0.009 0.000 0.812 97 A HN 0.384 8.912 8.150 0.014 -0.369 0.450 98 A N 0.671 123.495 122.820 0.007 0.000 1.877 98 A HA -0.233 4.079 4.320 -0.012 0.000 0.216 98 A C 1.671 179.265 177.584 0.018 0.000 1.186 98 A CA 2.603 54.641 52.037 0.000 0.000 0.620 98 A CB -0.699 18.297 19.000 -0.006 0.000 0.822 98 A HN -0.539 7.477 8.150 0.012 0.141 0.443 99 L N -4.230 117.008 121.223 0.025 0.000 2.447 99 L HA -0.339 4.036 4.340 0.059 0.000 0.225 99 L C 2.355 179.274 176.870 0.083 0.000 1.148 99 L CA 3.246 58.115 54.840 0.049 0.000 0.808 99 L CB -0.744 41.333 42.059 0.031 0.000 0.928 99 L HN 0.077 8.317 8.230 0.017 0.000 0.448 100 E N -0.222 120.008 120.200 0.049 0.000 2.166 100 E HA -0.145 4.250 4.350 0.076 0.000 0.192 100 E C 2.278 178.948 176.600 0.116 0.000 0.967 100 E CA 2.346 58.784 56.400 0.062 0.000 0.840 100 E CB 0.122 29.817 29.700 -0.009 0.000 0.795 100 E HN -0.548 7.619 8.360 0.026 0.209 0.470 101 L N 0.233 121.492 121.223 0.061 0.000 2.046 101 L HA -0.264 4.103 4.340 0.044 0.000 0.208 101 L C 2.471 179.371 176.870 0.049 0.000 1.077 101 L CA 3.314 58.179 54.840 0.041 0.000 0.747 101 L CB -0.703 41.357 42.059 0.001 0.000 0.896 101 L HN -0.157 8.025 8.230 0.036 0.070 0.432 102 I N -1.651 118.954 120.570 0.058 0.000 2.252 102 I HA -0.515 3.663 4.170 0.014 0.000 0.245 102 I C 2.258 178.421 176.117 0.077 0.000 1.102 102 I CA 3.812 65.141 61.300 0.049 0.000 1.385 102 I CB -0.174 37.854 38.000 0.047 0.000 1.064 102 I HN 0.552 8.682 8.210 0.055 0.113 0.414 103 F N 0.878 120.818 119.950 -0.016 0.000 2.095 103 F HA -0.450 4.070 4.527 -0.011 0.000 0.298 103 F C 0.965 176.758 175.800 -0.013 0.000 1.104 103 F CA 2.923 60.916 58.000 -0.012 0.000 1.232 103 F CB 0.288 39.282 39.000 -0.010 0.000 0.987 103 F HN -0.549 7.725 8.300 0.261 0.182 0.475 104 A N -3.887 119.028 122.820 0.157 0.000 1.930 104 A HA -0.040 4.292 4.320 0.020 0.000 0.215 104 A C 0.518 178.090 177.584 -0.020 0.000 1.176 104 A CA 0.957 53.031 52.037 0.062 0.000 0.632 104 A CB 0.873 19.939 19.000 0.109 0.000 0.819 104 A HN -0.005 8.279 8.150 0.224 0.000 0.445 105 G N -3.562 105.233 108.800 -0.008 0.000 2.179 105 G HA2 -0.222 3.794 3.960 -0.030 0.000 0.220 105 G HA3 -0.222 3.710 3.960 -0.047 0.000 0.220 105 G C -0.523 174.365 174.900 -0.020 0.000 0.990 105 G CA -0.086 44.997 45.100 -0.029 0.000 0.646 105 G HN 0.268 8.460 8.290 0.024 0.113 0.517 106 G N -2.067 106.728 108.800 -0.008 0.000 3.824 106 G HA2 0.172 4.120 3.960 -0.020 0.000 0.198 106 G HA3 0.172 4.124 3.960 -0.012 0.000 0.198 106 G C -2.911 171.985 174.900 -0.006 0.000 1.400 106 G CA 0.265 45.358 45.100 -0.012 0.000 0.912 106 G HN -0.521 7.716 8.290 0.005 0.056 0.638 107 A N -1.218 121.606 122.820 0.006 0.000 2.590 107 A HA 0.287 4.612 4.320 0.009 0.000 0.296 107 A C -2.646 174.951 177.584 0.022 0.000 1.050 107 A CA -1.298 50.745 52.037 0.010 0.000 0.697 107 A CB 0.612 19.612 19.000 0.001 0.000 1.277 107 A HN -0.544 7.612 8.150 0.010 0.000 0.411 108 P HA 0.000 4.446 4.420 0.044 0.000 0.216 108 P CA 0.000 63.117 63.100 0.029 0.000 0.800 108 P CB 0.000 31.713 31.700 0.021 0.000 0.726