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 2pvx_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKKWVCTVCG YIYDEDAGDP DNGISPGTKF EELPDDWVCP LCGVGKDQFE DATA SEQUENCE KLED 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 101 M HA 0.000 4.501 4.480 0.035 0.000 0.227 101 M C 0.000 176.322 176.300 0.037 0.000 1.140 101 M CA 0.000 55.318 55.300 0.030 0.000 0.988 101 M CB 0.000 32.623 32.600 0.039 0.000 1.302 102 K N 0.214 120.669 120.400 0.091 0.000 2.106 102 K HA 0.265 4.593 4.320 0.013 0.000 0.246 102 K C -1.432 175.249 176.600 0.135 0.000 0.987 102 K CA -2.005 54.332 56.287 0.084 0.000 0.904 102 K CB 1.788 34.359 32.500 0.118 0.000 1.071 102 K HN 0.099 8.721 8.250 0.132 -0.293 0.453 103 K N -1.192 119.231 120.400 0.040 0.000 2.328 103 K HA 0.893 5.534 4.320 0.224 -0.186 0.246 103 K C -0.972 175.638 176.600 0.015 0.000 0.955 103 K CA -1.424 54.928 56.287 0.108 0.000 0.817 103 K CB 4.154 36.656 32.500 0.004 0.000 1.208 103 K HN 0.219 8.427 8.250 -0.071 0.000 0.432 104 W N 0.205 121.560 121.300 0.093 0.000 2.998 104 W HA 0.357 5.179 4.660 0.026 -0.147 0.335 104 W C -1.818 174.858 176.519 0.262 0.000 1.110 104 W CA -0.733 56.682 57.345 0.117 0.000 1.230 104 W CB 3.219 32.686 29.460 0.012 0.000 1.405 104 W HN 0.657 9.135 8.180 0.498 0.000 0.493 105 V N 2.027 122.145 119.914 0.339 0.000 2.472 105 V HA 0.651 5.071 4.120 0.210 -0.174 0.290 105 V C -1.689 174.370 176.094 -0.059 0.000 1.037 105 V CA -3.026 59.378 62.300 0.172 0.000 0.908 105 V CB 3.397 35.242 31.823 0.036 0.000 0.985 105 V HN 0.753 9.084 8.190 0.234 0.000 0.454 106 C N 9.487 128.581 119.300 -0.343 0.000 2.627 106 C HA 0.051 3.566 4.460 -1.575 0.000 0.404 106 C C 1.543 176.338 174.990 -0.325 0.000 1.340 106 C CA -0.479 58.034 59.018 -0.841 0.000 1.758 106 C CB -0.749 26.659 27.740 -0.553 0.000 2.501 106 C HN 0.678 8.871 8.230 -0.062 0.000 0.588 107 T N 8.940 123.328 114.554 -0.277 0.000 3.160 107 T HA -0.105 4.189 4.350 -0.092 0.000 0.257 107 T C 0.350 174.999 174.700 -0.085 0.000 1.147 107 T CA 2.390 64.420 62.100 -0.117 0.000 1.064 107 T CB -0.534 68.296 68.868 -0.064 0.000 0.949 107 T HN 0.579 8.607 8.240 -0.353 0.000 0.526 108 V N 2.146 121.997 119.914 -0.105 0.000 2.436 108 V HA -0.007 4.089 4.120 -0.040 0.000 0.240 108 V C 0.849 176.923 176.094 -0.034 0.000 1.040 108 V CA 2.040 64.306 62.300 -0.056 0.000 1.052 108 V CB 0.569 32.364 31.823 -0.047 0.000 0.707 108 V HN -0.155 7.872 8.190 -0.165 0.064 0.469 109 C N -4.440 114.842 119.300 -0.030 0.000 3.392 109 C HA 0.469 4.935 4.460 0.009 0.000 0.301 109 C C 0.973 175.987 174.990 0.040 0.000 1.354 109 C CA -0.983 58.043 59.018 0.013 0.000 1.732 109 C CB 2.994 30.754 27.740 0.034 0.000 2.269 109 C HN -0.240 7.955 8.230 -0.058 0.000 0.673 110 G N 2.036 110.850 108.800 0.022 0.000 2.176 110 G HA2 -0.409 3.616 3.960 0.011 0.000 0.253 110 G HA3 -0.409 3.575 3.960 0.041 0.000 0.253 110 G C -0.884 174.081 174.900 0.109 0.000 0.979 110 G CA 0.034 45.160 45.100 0.042 0.000 0.641 110 G HN -0.152 8.126 8.290 -0.021 0.000 0.530 111 Y N 2.035 122.376 120.300 0.068 0.000 2.811 111 Y HA -0.282 4.357 4.550 0.148 0.000 0.334 111 Y C -1.157 174.901 175.900 0.264 0.000 1.247 111 Y CA 0.299 58.502 58.100 0.171 0.000 1.526 111 Y CB 0.786 39.391 38.460 0.242 0.000 1.284 111 Y HN -0.810 7.569 8.280 0.271 0.064 0.586 112 I N 7.954 128.201 120.570 -0.538 0.000 2.307 112 I HA 0.192 4.547 4.170 -0.010 -0.191 0.289 112 I C -0.588 175.185 176.117 -0.572 0.000 1.021 112 I CA -1.928 59.181 61.300 -0.318 0.000 1.224 112 I CB -0.490 37.405 38.000 -0.174 0.000 1.376 112 I HN 0.071 7.894 8.210 -0.645 0.000 0.470 113 Y N 9.927 130.220 120.300 -0.013 0.000 2.480 113 Y HA -0.150 4.515 4.550 0.191 0.000 0.341 113 Y C -2.309 173.684 175.900 0.155 0.000 1.031 113 Y CA -0.249 57.973 58.100 0.203 0.000 1.295 113 Y CB 1.320 39.988 38.460 0.346 0.000 1.162 113 Y HN 0.359 8.935 8.280 0.492 0.000 0.523 114 D N 9.031 129.081 120.400 -0.585 0.000 2.349 114 D HA 0.249 4.768 4.640 -0.201 0.000 0.232 114 D C -0.100 175.817 176.300 -0.639 0.000 1.071 114 D CA -2.155 51.608 54.000 -0.395 0.000 0.832 114 D CB 1.664 42.336 40.800 -0.213 0.000 1.086 114 D HN 0.309 8.309 8.370 -0.615 0.000 0.504 115 E N 6.466 126.453 120.200 -0.355 0.000 2.118 115 E HA -0.401 3.875 4.350 -0.290 -0.100 0.195 115 E C 1.763 178.279 176.600 -0.139 0.000 0.992 115 E CA 3.008 59.293 56.400 -0.193 0.000 0.804 115 E CB 0.190 29.941 29.700 0.085 0.000 0.741 115 E HN 0.252 8.529 8.360 -0.139 0.000 0.458 116 D N -2.266 118.072 120.400 -0.104 0.000 2.178 116 D HA -0.227 4.390 4.640 -0.039 0.000 0.201 116 D C 1.148 177.404 176.300 -0.073 0.000 0.980 116 D CA 2.980 56.942 54.000 -0.063 0.000 0.842 116 D CB -0.319 40.455 40.800 -0.043 0.000 0.948 116 D HN -0.407 8.091 8.370 -0.099 -0.188 0.472 117 A N -2.683 120.065 122.820 -0.120 0.000 2.021 117 A HA -0.029 4.268 4.320 -0.039 0.000 0.216 117 A C 0.637 178.188 177.584 -0.056 0.000 1.163 117 A CA 0.442 52.433 52.037 -0.076 0.000 0.676 117 A CB 0.600 19.556 19.000 -0.072 0.000 0.818 117 A HN -0.529 7.563 8.150 -0.168 -0.043 0.453 118 G N -0.152 108.565 108.800 -0.138 0.000 2.578 118 G HA2 -0.349 3.653 3.960 0.070 0.000 0.275 118 G HA3 -0.349 3.789 3.960 0.058 -0.143 0.275 118 G C -1.672 173.337 174.900 0.182 0.000 1.271 118 G CA 0.089 45.203 45.100 0.023 0.000 0.941 118 G HN -0.415 7.618 8.290 -0.256 0.103 0.564 119 D N -0.176 120.377 120.400 0.254 0.000 3.118 119 D HA 0.539 5.355 4.640 0.294 0.000 0.286 119 D C -1.450 174.972 176.300 0.203 0.000 1.255 119 D CA -1.874 52.316 54.000 0.316 0.000 0.748 119 D CB 0.138 41.278 40.800 0.566 0.000 1.332 119 D HN -0.412 8.076 8.370 0.195 0.000 0.575 120 P HA -0.003 4.589 4.420 0.083 -0.122 0.221 120 P C 0.239 177.587 177.300 0.078 0.000 1.150 120 P CA 1.381 64.535 63.100 0.089 0.000 0.800 120 P CB 0.328 32.066 31.700 0.063 0.000 0.787 121 D N -3.664 116.785 120.400 0.082 0.000 2.363 121 D HA -0.173 4.495 4.640 0.046 0.000 0.226 121 D C 0.071 176.403 176.300 0.053 0.000 1.020 121 D CA 1.508 55.542 54.000 0.057 0.000 0.892 121 D CB -1.202 39.626 40.800 0.047 0.000 0.900 121 D HN 0.562 8.989 8.370 0.095 0.000 0.531 122 N N -0.968 117.783 118.700 0.085 0.000 2.338 122 N HA 0.167 4.931 4.740 0.040 0.000 0.251 122 N C -0.509 175.068 175.510 0.112 0.000 1.199 122 N CA -0.538 52.559 53.050 0.078 0.000 0.879 122 N CB 0.387 38.917 38.487 0.073 0.000 1.159 122 N HN -0.633 7.648 8.380 0.115 0.169 0.514 123 G N -1.651 107.202 108.800 0.088 0.000 2.175 123 G HA2 -0.308 3.681 3.960 0.047 0.000 0.244 123 G HA3 -0.308 3.689 3.960 0.062 0.000 0.244 123 G C -0.689 174.249 174.900 0.063 0.000 0.982 123 G CA 0.120 45.259 45.100 0.066 0.000 0.641 123 G HN -0.381 7.781 8.290 0.081 0.176 0.527 124 I N 1.974 122.597 120.570 0.089 0.000 2.330 124 I HA 0.217 4.391 4.170 0.007 0.000 0.289 124 I C -0.522 175.625 176.117 0.051 0.000 1.001 124 I CA -3.028 58.301 61.300 0.048 0.000 1.193 124 I CB -0.703 37.321 38.000 0.039 0.000 1.345 124 I HN -0.349 7.934 8.210 0.122 0.000 0.461 125 S N 8.714 124.425 115.700 0.019 0.000 2.568 125 S HA 0.101 4.586 4.470 0.025 0.000 0.282 125 S C -1.999 172.613 174.600 0.021 0.000 1.338 125 S CA -0.822 57.389 58.200 0.018 0.000 1.045 125 S CB -0.492 62.710 63.200 0.003 0.000 0.873 125 S HN 0.482 8.794 8.310 0.002 0.000 0.516 126 P HA -0.273 4.250 4.420 -0.002 -0.104 0.265 126 P C -0.017 177.282 177.300 -0.002 0.000 1.187 126 P CA 0.932 64.034 63.100 0.004 0.000 0.766 126 P CB 0.176 31.878 31.700 0.003 0.000 0.820 127 G N 3.354 112.148 108.800 -0.010 0.000 2.157 127 G HA2 -0.370 3.613 3.960 -0.004 0.000 0.239 127 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.239 127 G C -0.396 174.507 174.900 0.006 0.000 0.982 127 G CA 0.041 45.139 45.100 -0.002 0.000 0.650 127 G HN 0.376 8.652 8.290 -0.024 0.000 0.527 128 T N 4.283 118.845 114.554 0.014 0.000 2.737 128 T HA -0.048 4.288 4.350 -0.023 0.000 0.296 128 T C -0.294 174.427 174.700 0.034 0.000 0.922 128 T CA 0.669 62.768 62.100 -0.003 0.000 1.079 128 T CB 0.107 68.949 68.868 -0.044 0.000 0.892 128 T HN -0.630 7.572 8.240 0.019 0.049 0.514 129 K N 8.071 128.477 120.400 0.010 0.000 2.414 129 K HA -0.226 4.300 4.320 0.137 -0.123 0.272 129 K C 0.846 177.394 176.600 -0.087 0.000 0.993 129 K CA 1.020 57.337 56.287 0.050 0.000 0.964 129 K CB 0.084 32.615 32.500 0.052 0.000 0.925 129 K HN 0.562 8.808 8.250 -0.006 0.000 0.487 130 F N 5.407 125.189 119.950 -0.280 0.000 2.154 130 F HA -0.421 3.540 4.527 -0.943 0.000 0.301 130 F C 1.334 176.758 175.800 -0.626 0.000 1.087 130 F CA 4.294 61.815 58.000 -0.799 0.000 1.274 130 F CB 0.447 38.423 39.000 -1.708 0.000 1.009 130 F HN 0.318 9.038 8.300 0.162 -0.323 0.485 131 E N -2.989 117.075 120.200 -0.228 0.000 2.204 131 E HA -0.291 3.937 4.350 -0.205 0.000 0.195 131 E C 0.452 176.894 176.600 -0.263 0.000 0.990 131 E CA 2.183 58.472 56.400 -0.185 0.000 0.821 131 E CB -1.295 28.399 29.700 -0.009 0.000 0.750 131 E HN 0.531 8.841 8.360 -0.059 0.014 0.477 132 E N -2.773 117.269 120.200 -0.264 0.000 2.489 132 E HA 0.025 4.266 4.350 -0.182 0.000 0.193 132 E C 0.221 176.625 176.600 -0.328 0.000 1.057 132 E CA -0.823 55.441 56.400 -0.227 0.000 0.866 132 E CB -0.028 29.584 29.700 -0.147 0.000 0.916 132 E HN -0.534 7.525 8.360 -0.248 0.152 0.500 133 L N 1.842 122.734 121.223 -0.552 0.000 2.456 133 L HA 0.016 4.016 4.340 -0.567 0.000 0.272 133 L C -1.690 174.937 176.870 -0.405 0.000 1.189 133 L CA -1.016 53.432 54.840 -0.654 0.000 0.846 133 L CB -0.645 40.691 42.059 -1.204 0.000 1.111 133 L HN -0.679 6.975 8.230 -0.659 0.181 0.475 134 P HA -0.014 4.328 4.420 -0.131 0.000 0.268 134 P C -0.138 177.093 177.300 -0.115 0.000 1.208 134 P CA -0.111 62.909 63.100 -0.133 0.000 0.777 134 P CB 0.537 32.204 31.700 -0.054 0.000 0.875 135 D N 0.138 120.485 120.400 -0.088 0.000 2.190 135 D HA -0.340 4.245 4.640 -0.091 0.000 0.200 135 D C 0.377 176.660 176.300 -0.028 0.000 0.992 135 D CA 2.851 56.811 54.000 -0.066 0.000 0.854 135 D CB -0.289 40.485 40.800 -0.044 0.000 0.936 135 D HN 0.385 8.706 8.370 -0.081 0.000 0.462 136 D N -5.012 115.381 120.400 -0.011 0.000 2.358 136 D HA -0.073 4.562 4.640 -0.007 0.000 0.224 136 D C -0.813 175.497 176.300 0.018 0.000 1.123 136 D CA -1.382 52.616 54.000 -0.003 0.000 0.833 136 D CB -1.311 39.480 40.800 -0.016 0.000 0.946 136 D HN -0.193 8.139 8.370 -0.017 0.027 0.505 137 W N 1.653 122.845 121.300 -0.181 0.000 2.170 137 W HA -0.065 4.499 4.660 -0.161 0.000 0.336 137 W C -1.213 175.203 176.519 -0.171 0.000 1.283 137 W CA 1.271 58.493 57.345 -0.205 0.000 1.224 137 W CB 0.823 30.090 29.460 -0.322 0.000 1.132 137 W HN -0.397 7.685 8.180 0.122 0.171 0.571 138 V N 0.967 120.285 119.914 -0.994 0.000 3.040 138 V HA 0.302 4.196 4.120 -0.552 -0.105 0.312 138 V C -1.751 173.463 176.094 -1.467 0.000 1.115 138 V CA -3.658 58.113 62.300 -0.882 0.000 0.998 138 V CB 3.044 34.612 31.823 -0.424 0.000 1.042 138 V HN -0.440 6.990 8.190 -1.267 0.000 0.433 139 C N 3.863 122.753 119.300 -0.683 0.000 2.523 139 C HA 0.002 4.249 4.460 -0.356 0.000 0.406 139 C C 1.135 175.844 174.990 -0.470 0.000 1.449 139 C CA -1.175 57.634 59.018 -0.348 0.000 1.588 139 C CB -0.204 27.621 27.740 0.141 0.000 2.514 139 C HN 0.352 8.397 8.230 -0.309 0.000 0.606 140 P HA -0.052 4.148 4.420 -0.366 0.000 0.230 140 P C -0.951 176.161 177.300 -0.313 0.000 1.158 140 P CA 1.741 64.593 63.100 -0.412 0.000 0.769 140 P CB -0.099 31.377 31.700 -0.373 0.000 0.807 141 L N -3.078 117.964 121.223 -0.301 0.000 2.269 141 L HA 0.133 4.394 4.340 -0.130 0.000 0.200 141 L C 1.224 178.039 176.870 -0.092 0.000 1.069 141 L CA 1.277 56.028 54.840 -0.148 0.000 0.804 141 L CB 0.481 42.499 42.059 -0.067 0.000 0.987 141 L HN -0.226 7.739 8.230 -0.356 0.052 0.468 142 C N -5.076 114.177 119.300 -0.079 0.000 3.230 142 C HA 0.438 4.869 4.460 -0.048 0.000 0.300 142 C C 1.149 176.098 174.990 -0.069 0.000 1.292 142 C CA -0.913 58.072 59.018 -0.054 0.000 1.707 142 C CB 2.595 30.320 27.740 -0.026 0.000 2.181 142 C HN -0.173 8.006 8.230 -0.085 0.000 0.655 143 G N 2.023 110.758 108.800 -0.109 0.000 2.179 143 G HA2 -0.370 3.562 3.960 -0.187 0.000 0.260 143 G HA3 -0.370 3.527 3.960 -0.106 0.000 0.260 143 G C -0.521 174.326 174.900 -0.087 0.000 0.977 143 G CA 0.277 45.301 45.100 -0.127 0.000 0.641 143 G HN -0.298 7.912 8.290 -0.134 0.000 0.533 144 V N 0.985 120.880 119.914 -0.032 0.000 3.185 144 V HA 0.079 4.204 4.120 0.009 0.000 0.305 144 V C -0.404 175.736 176.094 0.077 0.000 1.090 144 V CA -1.075 61.241 62.300 0.027 0.000 1.107 144 V CB 1.600 33.450 31.823 0.045 0.000 1.061 144 V HN -0.872 7.244 8.190 -0.026 0.059 0.480 145 G N 1.063 109.929 108.800 0.110 0.000 2.588 145 G HA2 0.139 4.152 3.960 0.088 0.000 0.281 145 G HA3 0.139 4.168 3.960 0.114 0.000 0.281 145 G C 0.153 175.266 174.900 0.355 0.000 1.236 145 G CA -1.059 44.132 45.100 0.151 0.000 0.969 145 G HN 0.079 8.425 8.290 0.092 0.000 0.504 146 K N 0.329 120.920 120.400 0.318 0.000 2.152 146 K HA -0.348 4.339 4.320 0.611 0.000 0.206 146 K C 1.939 178.865 176.600 0.545 0.000 1.048 146 K CA 3.834 60.389 56.287 0.446 0.000 0.933 146 K CB -0.174 32.363 32.500 0.062 0.000 0.721 146 K HN 0.408 8.780 8.250 0.203 0.000 0.447 147 D N -3.617 116.981 120.400 0.330 0.000 2.309 147 D HA -0.201 4.604 4.640 0.275 0.000 0.212 147 D C 1.175 177.643 176.300 0.280 0.000 0.968 147 D CA 2.187 56.349 54.000 0.270 0.000 0.882 147 D CB -1.162 39.738 40.800 0.167 0.000 0.918 147 D HN 0.117 8.610 8.370 0.257 0.031 0.503 148 Q N -3.347 116.647 119.800 0.324 0.000 2.280 148 Q HA 0.087 4.511 4.340 0.140 0.000 0.202 148 Q C -1.171 174.909 176.000 0.133 0.000 0.903 148 Q CA -0.880 55.034 55.803 0.186 0.000 0.948 148 Q CB 0.054 28.853 28.738 0.101 0.000 1.058 148 Q HN -0.555 7.896 8.270 0.394 0.055 0.493 149 F N 0.098 120.186 119.950 0.230 0.000 2.397 149 F HA 0.476 5.340 4.527 0.216 -0.207 0.331 149 F C 0.338 176.248 175.800 0.183 0.000 1.090 149 F CA -0.314 57.815 58.000 0.214 0.000 1.065 149 F CB 1.830 40.946 39.000 0.194 0.000 1.184 149 F HN -0.633 7.994 8.300 0.663 0.070 0.499 150 E N 1.745 122.111 120.200 0.276 0.000 2.248 150 E HA 0.360 4.784 4.350 0.123 0.000 0.267 150 E C -1.575 174.946 176.600 -0.131 0.000 0.877 150 E CA -2.168 54.289 56.400 0.095 0.000 0.759 150 E CB 3.402 33.105 29.700 0.005 0.000 1.182 150 E HN 0.280 8.783 8.360 0.238 0.000 0.418 151 K N 4.163 124.170 120.400 -0.655 0.000 2.401 151 K HA -0.175 3.239 4.320 -1.694 -0.110 0.278 151 K C -0.088 176.166 176.600 -0.577 0.000 1.018 151 K CA 0.456 55.997 56.287 -1.243 0.000 0.981 151 K CB 0.371 31.927 32.500 -1.573 0.000 0.933 151 K HN 0.299 8.211 8.250 -0.562 0.000 0.477 152 L N 6.873 127.813 121.223 -0.472 0.000 2.461 152 L HA -0.050 4.169 4.340 -0.201 0.000 0.272 152 L C 0.374 177.100 176.870 -0.240 0.000 1.197 152 L CA 0.931 55.616 54.840 -0.257 0.000 0.836 152 L CB 0.384 42.339 42.059 -0.175 0.000 1.105 152 L HN 0.172 8.066 8.230 -0.559 0.000 0.477 153 E N 2.111 122.213 120.200 -0.163 0.000 2.418 153 E HA -0.085 4.178 4.350 -0.145 0.000 0.261 153 E C -0.748 175.786 176.600 -0.110 0.000 1.070 153 E CA -0.245 56.077 56.400 -0.130 0.000 0.931 153 E CB 0.426 30.070 29.700 -0.094 0.000 0.954 153 E HN -0.060 8.216 8.360 -0.141 0.000 0.439 154 D N 0.000 120.344 120.400 -0.094 0.000 6.856 154 D HA 0.000 4.596 4.640 -0.073 0.000 0.175 154 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 154 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 154 D HN 0.000 8.312 8.370 -0.096 0.000 0.683