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 2w0t_1_A DATA FIRST_RESID 82 DATA SEQUENCE GSGSEPAVCE MCGIVGTREA FFSKTKRFCS VSCSRSYSSN SKK 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 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 82 G C 0.000 174.890 174.900 -0.017 0.000 0.946 82 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 83 S N 0.521 116.212 115.700 -0.015 0.000 4.238 83 S HA 0.121 4.585 4.470 -0.010 0.000 0.167 83 S C 1.350 175.945 174.600 -0.009 0.000 0.921 83 S CA -0.115 58.078 58.200 -0.011 0.000 1.128 83 S CB 1.301 64.494 63.200 -0.011 0.000 1.636 83 S HN -0.448 7.852 8.310 -0.018 0.000 0.753 84 G N 2.189 110.984 108.800 -0.009 0.000 2.575 84 G HA2 -0.081 3.875 3.960 -0.007 0.000 0.215 84 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.215 84 G C 0.140 175.036 174.900 -0.005 0.000 1.262 84 G CA 0.866 45.962 45.100 -0.007 0.000 0.807 84 G HN 0.156 8.439 8.290 -0.011 0.000 0.567 85 S N -0.779 114.915 115.700 -0.010 0.000 2.835 85 S HA 0.069 4.536 4.470 -0.006 0.000 0.140 85 S C -1.657 172.929 174.600 -0.024 0.000 1.131 85 S CA -0.178 58.017 58.200 -0.010 0.000 1.110 85 S CB 0.752 63.951 63.200 -0.001 0.000 1.683 85 S HN -0.327 7.974 8.310 -0.014 0.000 0.473 86 E N 2.664 122.845 120.200 -0.032 0.000 2.481 86 E HA 0.052 4.373 4.350 -0.048 0.000 0.263 86 E C -1.590 174.963 176.600 -0.078 0.000 0.992 86 E CA -1.064 55.306 56.400 -0.051 0.000 0.938 86 E CB -0.504 29.165 29.700 -0.051 0.000 0.933 86 E HN -0.096 8.248 8.360 -0.026 0.000 0.453 87 P HA 0.545 5.114 4.420 -0.162 -0.246 0.286 87 P C -1.525 175.636 177.300 -0.231 0.000 1.269 87 P CA -1.130 61.878 63.100 -0.154 0.000 0.787 87 P CB 0.796 32.424 31.700 -0.119 0.000 0.920 88 A N 6.474 129.051 122.820 -0.405 0.000 2.328 88 A HA 0.351 4.467 4.320 -0.340 0.000 0.318 88 A C -1.334 175.796 177.584 -0.757 0.000 1.347 88 A CA -1.140 50.581 52.037 -0.526 0.000 0.842 88 A CB 1.358 20.047 19.000 -0.520 0.000 1.148 88 A HN 0.902 8.656 8.150 -0.472 0.112 0.499 89 V N 4.216 123.885 119.914 -0.408 0.000 2.614 89 V HA -0.075 4.005 4.120 -0.283 -0.130 0.291 89 V C -0.091 175.902 176.094 -0.168 0.000 1.049 89 V CA -1.298 60.841 62.300 -0.268 0.000 1.038 89 V CB 0.146 31.885 31.823 -0.140 0.000 0.980 89 V HN 0.171 8.181 8.190 -0.301 0.000 0.481 90 C N 8.825 128.151 119.300 0.043 0.000 2.482 90 C HA 0.158 4.983 4.460 0.137 -0.283 0.378 90 C C 1.059 176.141 174.990 0.153 0.000 1.284 90 C CA -0.892 58.246 59.018 0.201 0.000 1.826 90 C CB 0.275 28.259 27.740 0.406 0.000 2.473 90 C HN 0.384 8.554 8.230 0.082 0.110 0.562 91 E N 8.233 128.494 120.200 0.102 0.000 2.268 91 E HA -0.216 4.225 4.350 0.151 0.000 0.195 91 E C 0.540 177.454 176.600 0.524 0.000 0.995 91 E CA 2.457 58.996 56.400 0.232 0.000 0.836 91 E CB -0.019 29.694 29.700 0.022 0.000 0.763 91 E HN 0.400 8.687 8.360 -0.123 0.000 0.491 92 M N -1.950 117.988 119.600 0.564 0.000 2.257 92 M HA -0.112 4.592 4.480 0.374 0.000 0.260 92 M C 1.066 177.497 176.300 0.219 0.000 1.102 92 M CA 2.390 57.934 55.300 0.406 0.000 1.169 92 M CB 0.863 33.682 32.600 0.364 0.000 1.323 92 M HN -0.296 8.317 8.290 0.606 0.040 0.447 93 C N -4.342 115.082 119.300 0.207 0.000 2.551 93 C HA 0.248 4.769 4.460 0.102 0.000 0.277 93 C C 0.925 175.992 174.990 0.130 0.000 1.349 93 C CA 0.428 59.528 59.018 0.136 0.000 1.750 93 C CB 1.673 29.484 27.740 0.118 0.000 2.058 93 C HN -0.156 8.231 8.230 0.262 0.000 0.518 94 G N -0.596 108.298 108.800 0.157 0.000 2.234 94 G HA2 -0.373 3.643 3.960 0.092 0.000 0.235 94 G HA3 -0.373 3.770 3.960 0.103 -0.121 0.235 94 G C -0.876 174.095 174.900 0.118 0.000 0.997 94 G CA 0.343 45.512 45.100 0.115 0.000 0.623 94 G HN -0.065 8.251 8.290 0.200 0.095 0.514 95 I N 0.920 121.592 120.570 0.171 0.000 2.826 95 I HA -0.277 3.978 4.170 0.143 0.000 0.295 95 I C -0.796 175.472 176.117 0.251 0.000 1.213 95 I CA 1.042 62.470 61.300 0.213 0.000 1.436 95 I CB 0.602 38.753 38.000 0.251 0.000 1.348 95 I HN -0.365 7.863 8.210 0.174 0.086 0.570 96 V N 7.039 127.022 119.914 0.114 0.000 2.581 96 V HA 0.478 4.578 4.120 -0.345 -0.186 0.303 96 V C -0.178 175.895 176.094 -0.034 0.000 1.041 96 V CA -1.676 60.563 62.300 -0.102 0.000 0.907 96 V CB 2.237 33.998 31.823 -0.104 0.000 0.994 96 V HN 0.139 8.394 8.190 0.109 0.000 0.442 97 G N 4.633 113.247 108.800 -0.309 0.000 2.749 97 G HA2 0.382 4.572 3.960 0.383 0.000 0.300 97 G HA3 0.382 4.386 3.960 0.073 0.000 0.300 97 G C -2.255 172.587 174.900 -0.098 0.000 1.352 97 G CA -1.063 44.044 45.100 0.012 0.000 0.789 97 G HN -0.381 7.421 8.290 -0.813 0.000 0.509 98 T N -1.956 112.631 114.554 0.055 0.000 2.889 98 T HA 0.567 5.084 4.350 -0.038 -0.190 0.291 98 T C 2.417 177.155 174.700 0.064 0.000 0.995 98 T CA -2.183 59.930 62.100 0.021 0.000 1.092 98 T CB 1.520 70.411 68.868 0.037 0.000 0.954 98 T HN -0.110 8.211 8.240 0.136 0.000 0.506 99 R N 5.938 126.447 120.500 0.015 0.000 2.140 99 R HA -0.406 3.968 4.340 0.057 0.000 0.250 99 R C 1.129 177.481 176.300 0.087 0.000 1.150 99 R CA 3.464 59.590 56.100 0.044 0.000 0.966 99 R CB -0.893 29.409 30.300 0.004 0.000 0.869 99 R HN 0.204 8.460 8.270 -0.022 0.000 0.445 100 E N -3.579 116.661 120.200 0.066 0.000 2.516 100 E HA -0.161 4.220 4.350 0.051 0.000 0.199 100 E C 0.091 176.745 176.600 0.091 0.000 1.069 100 E CA 1.124 57.561 56.400 0.062 0.000 0.876 100 E CB -0.873 28.851 29.700 0.040 0.000 0.843 100 E HN 0.098 8.478 8.360 0.048 0.009 0.530 101 A N -1.415 121.493 122.820 0.146 0.000 2.127 101 A HA 0.170 4.556 4.320 0.110 0.000 0.204 101 A C -0.037 177.679 177.584 0.221 0.000 1.243 101 A CA 0.447 52.584 52.037 0.166 0.000 0.887 101 A CB 1.198 20.305 19.000 0.179 0.000 0.933 101 A HN 0.164 8.183 8.150 0.165 0.230 0.479 102 F N -1.617 118.372 119.950 0.066 0.000 2.370 102 F HA -0.048 4.550 4.527 0.118 0.000 0.319 102 F C -0.270 175.631 175.800 0.168 0.000 1.129 102 F CA 0.319 58.383 58.000 0.108 0.000 1.109 102 F CB 2.201 41.247 39.000 0.078 0.000 1.262 102 F HN -0.660 7.883 8.300 0.406 0.000 0.534 103 F N 3.838 123.836 119.950 0.080 0.000 2.473 103 F HA -0.245 4.299 4.527 0.028 0.000 0.405 103 F C 0.149 176.013 175.800 0.107 0.000 0.988 103 F CA 0.227 58.270 58.000 0.072 0.000 1.096 103 F CB 0.259 39.305 39.000 0.077 0.000 0.944 103 F HN 0.326 8.754 8.300 0.214 0.000 0.530 104 S N 6.961 122.558 115.700 -0.171 0.000 2.419 104 S HA -0.381 4.056 4.470 -0.055 0.000 0.233 104 S C 1.797 176.214 174.600 -0.305 0.000 1.016 104 S CA 3.318 61.410 58.200 -0.180 0.000 0.974 104 S CB 0.107 63.217 63.200 -0.150 0.000 0.786 104 S HN 0.343 8.566 8.310 -0.144 0.000 0.492 105 K N 0.182 120.150 120.400 -0.720 0.000 1.987 105 K HA -0.235 3.861 4.320 -0.373 0.000 0.216 105 K C 0.784 177.288 176.600 -0.161 0.000 1.051 105 K CA 2.939 58.901 56.287 -0.541 0.000 0.942 105 K CB 0.088 32.046 32.500 -0.903 0.000 0.722 105 K HN 0.055 7.482 8.250 -1.321 0.031 0.444 106 T N -7.239 107.317 114.554 0.003 0.000 3.058 106 T HA 0.017 4.398 4.350 0.053 0.000 0.247 106 T C 0.289 175.044 174.700 0.091 0.000 0.987 106 T CA 0.016 62.183 62.100 0.112 0.000 1.062 106 T CB 1.756 70.786 68.868 0.271 0.000 1.048 106 T HN -0.374 7.887 8.240 0.035 0.000 0.468 107 K N -1.366 119.146 120.400 0.187 0.000 3.578 107 K HA -0.346 4.277 4.320 0.329 -0.106 0.270 107 K C -0.060 176.613 176.600 0.123 0.000 1.003 107 K CA 1.776 58.176 56.287 0.189 0.000 1.128 107 K CB -1.722 30.813 32.500 0.058 0.000 1.341 107 K HN -0.155 8.273 8.250 0.297 0.000 0.499 108 R N -5.556 114.915 120.500 -0.048 0.000 2.115 108 R HA -0.191 3.950 4.340 -0.331 0.000 0.230 108 R C -0.243 175.766 176.300 -0.486 0.000 1.111 108 R CA 2.394 58.247 56.100 -0.412 0.000 0.976 108 R CB 0.651 30.502 30.300 -0.750 0.000 0.870 108 R HN -0.211 7.941 8.270 0.003 0.120 0.445 109 F N -6.189 113.921 119.950 0.266 0.000 2.508 109 F HA 0.393 5.103 4.527 0.304 0.000 0.325 109 F C 0.351 176.306 175.800 0.258 0.000 1.090 109 F CA -2.147 56.012 58.000 0.265 0.000 0.945 109 F CB 2.523 41.598 39.000 0.124 0.000 1.156 109 F HN -0.731 7.701 8.300 0.252 0.019 0.463 110 C N -1.072 118.349 119.300 0.200 0.000 2.449 110 C HA -0.037 3.514 4.460 -1.515 0.000 0.283 110 C C -0.306 174.475 174.990 -0.349 0.000 1.453 110 C CA -0.054 58.576 59.018 -0.646 0.000 1.779 110 C CB -1.004 26.306 27.740 -0.717 0.000 1.779 110 C HN 0.144 8.597 8.230 0.372 0.000 0.546 111 S N -1.886 113.691 115.700 -0.205 0.000 2.570 111 S HA 0.043 4.111 4.470 -0.671 0.000 0.270 111 S C -0.257 174.003 174.600 -0.567 0.000 1.149 111 S CA -1.314 56.612 58.200 -0.456 0.000 0.837 111 S CB 2.477 65.497 63.200 -0.300 0.000 1.124 111 S HN -0.965 7.278 8.310 0.001 0.067 0.465 112 V N 3.566 122.894 119.914 -0.976 0.000 2.490 112 V HA -0.286 3.574 4.120 -0.433 0.000 0.250 112 V C 1.023 176.946 176.094 -0.284 0.000 1.061 112 V CA 3.117 65.052 62.300 -0.608 0.000 1.064 112 V CB -0.078 31.468 31.823 -0.461 0.000 0.670 112 V HN 0.460 7.949 8.190 -1.168 0.000 0.461 113 S N 1.080 116.622 115.700 -0.264 0.000 2.370 113 S HA -0.261 4.121 4.470 -0.145 0.000 0.226 113 S C 2.045 176.532 174.600 -0.189 0.000 1.033 113 S CA 3.399 61.493 58.200 -0.177 0.000 1.011 113 S CB -0.755 62.359 63.200 -0.143 0.000 0.852 113 S HN -0.053 8.050 8.310 -0.315 0.017 0.457 114 C N 0.891 120.069 119.300 -0.203 0.000 2.409 114 C HA -0.254 4.116 4.460 -0.150 0.000 0.284 114 C C 2.346 176.967 174.990 -0.616 0.000 1.354 114 C CA 3.784 62.661 59.018 -0.235 0.000 1.787 114 C CB -2.621 25.099 27.740 -0.033 0.000 1.900 114 C HN -0.097 7.933 8.230 -0.195 0.083 0.520 115 S N 0.168 115.519 115.700 -0.582 0.000 2.348 115 S HA -0.150 3.494 4.470 -1.377 0.000 0.219 115 S C 1.199 175.616 174.600 -0.304 0.000 1.033 115 S CA 3.721 61.534 58.200 -0.644 0.000 0.974 115 S CB 0.064 63.153 63.200 -0.185 0.000 0.868 115 S HN -0.170 7.752 8.310 -0.355 0.175 0.459 116 R N -0.231 120.163 120.500 -0.177 0.000 2.237 116 R HA -0.187 4.113 4.340 -0.066 0.000 0.219 116 R C 2.443 178.687 176.300 -0.093 0.000 1.080 116 R CA 2.868 58.910 56.100 -0.097 0.000 0.995 116 R CB -0.536 29.723 30.300 -0.069 0.000 0.875 116 R HN -0.177 7.987 8.270 -0.177 0.000 0.462 117 S N 1.505 117.128 115.700 -0.129 0.000 2.356 117 S HA -0.168 4.254 4.470 -0.081 0.000 0.219 117 S C 1.327 175.879 174.600 -0.080 0.000 1.036 117 S CA 3.926 62.065 58.200 -0.101 0.000 0.965 117 S CB -0.032 63.104 63.200 -0.107 0.000 0.864 117 S HN 0.204 8.263 8.310 -0.184 0.141 0.471 118 Y N 1.449 121.608 120.300 -0.234 0.000 2.333 118 Y HA -0.312 4.192 4.550 -0.077 0.000 0.290 118 Y C 0.597 176.444 175.900 -0.090 0.000 1.144 118 Y CA 2.740 60.745 58.100 -0.158 0.000 1.228 118 Y CB 0.218 38.528 38.460 -0.251 0.000 0.985 118 Y HN -0.343 7.742 8.280 -0.142 0.110 0.542 119 S N -4.450 111.300 115.700 0.083 0.000 2.387 119 S HA -0.103 4.447 4.470 0.133 0.000 0.221 119 S C 1.039 175.658 174.600 0.032 0.000 1.041 119 S CA 1.899 60.142 58.200 0.072 0.000 0.959 119 S CB 0.788 64.005 63.200 0.029 0.000 0.843 119 S HN -0.564 7.703 8.310 -0.013 0.036 0.488 120 S N -1.307 114.391 115.700 -0.004 0.000 2.593 120 S HA 0.007 4.475 4.470 -0.003 0.000 0.217 120 S C 0.432 175.017 174.600 -0.025 0.000 0.966 120 S CA 1.178 59.370 58.200 -0.013 0.000 0.914 120 S CB 0.078 63.264 63.200 -0.023 0.000 0.776 120 S HN -0.368 7.809 8.310 -0.020 0.121 0.523 121 N N -1.768 116.909 118.700 -0.039 0.000 2.118 121 N HA 0.194 4.905 4.740 -0.050 0.000 0.226 121 N C -1.352 174.105 175.510 -0.088 0.000 1.305 121 N CA 0.363 53.374 53.050 -0.065 0.000 0.890 121 N CB 2.007 40.441 38.487 -0.088 0.000 1.118 121 N HN -0.256 8.035 8.380 -0.030 0.071 0.511 122 S N -2.644 113.020 115.700 -0.060 0.000 2.714 122 S HA 0.132 4.569 4.470 -0.054 0.000 0.280 122 S C -2.749 171.894 174.600 0.072 0.000 1.200 122 S CA -0.304 57.859 58.200 -0.061 0.000 0.900 122 S CB 1.144 64.175 63.200 -0.281 0.000 1.235 122 S HN -0.800 7.502 8.310 -0.015 0.000 0.512 123 K N -0.385 120.093 120.400 0.130 0.000 2.587 123 K HA 0.159 4.612 4.320 0.222 0.000 0.276 123 K C -2.274 174.461 176.600 0.224 0.000 0.956 123 K CA -0.240 56.156 56.287 0.181 0.000 0.857 123 K CB 2.125 34.683 32.500 0.097 0.000 1.431 123 K HN -0.013 8.287 8.250 0.083 0.000 0.420 124 K N 0.000 120.518 120.400 0.197 0.000 2.780 124 K HA 0.000 4.409 4.320 0.149 0.000 0.191 124 K CA 0.000 56.380 56.287 0.155 0.000 0.838 124 K CB 0.000 32.602 32.500 0.170 0.000 1.064 124 K HN 0.000 8.351 8.250 0.168 0.000 0.543