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 1uo2_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARIKKLL GER 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.102 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.013 120.615 119.600 0.003 0.000 2.086 2 M HA -0.053 4.427 4.480 0.000 0.000 0.261 2 M C 1.967 178.270 176.300 0.004 0.000 1.067 2 M CA 1.575 56.878 55.300 0.004 0.000 1.116 2 M CB -0.614 31.988 32.600 0.004 0.000 1.348 2 M HN -0.018 nan 8.290 nan 0.000 0.407 3 K N 0.131 120.533 120.400 0.004 0.000 2.097 3 K HA -0.174 4.146 4.320 0.000 0.000 0.206 3 K C 1.987 178.590 176.600 0.005 0.000 1.049 3 K CA 1.156 57.446 56.287 0.005 0.000 0.933 3 K CB -0.186 32.316 32.500 0.004 0.000 0.717 3 K HN 0.362 nan 8.250 nan 0.000 0.442 4 Q N 0.672 120.474 119.800 0.004 0.000 2.170 4 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 4 Q C 2.135 178.138 176.000 0.005 0.000 0.976 4 Q CA 1.018 56.823 55.803 0.004 0.000 0.858 4 Q CB -0.035 28.705 28.738 0.003 0.000 0.907 4 Q HN 0.388 nan 8.270 nan 0.000 0.433 5 I N 0.356 120.929 120.570 0.005 0.000 2.163 5 I HA -0.253 3.917 4.170 0.000 0.000 0.240 5 I C 2.453 178.574 176.117 0.007 0.000 1.081 5 I CA 1.188 62.491 61.300 0.006 0.000 1.353 5 I CB -0.344 37.659 38.000 0.005 0.000 1.054 5 I HN 0.287 nan 8.210 nan 0.000 0.407 6 E N 0.903 121.108 120.200 0.008 0.000 2.118 6 E HA -0.279 4.071 4.350 0.000 0.000 0.195 6 E C 1.585 178.193 176.600 0.012 0.000 0.992 6 E CA 1.593 57.999 56.400 0.010 0.000 0.804 6 E CB 0.096 29.802 29.700 0.010 0.000 0.741 6 E HN 0.401 nan 8.360 nan 0.000 0.458 7 D N 0.175 120.582 120.400 0.010 0.000 2.117 7 D HA -0.128 4.512 4.640 0.000 0.000 0.198 7 D C 1.829 178.136 176.300 0.013 0.000 0.982 7 D CA 0.845 54.851 54.000 0.011 0.000 0.828 7 D CB -0.005 40.800 40.800 0.008 0.000 0.967 7 D HN 0.024 nan 8.370 nan 0.000 0.464 8 K N 0.411 120.817 120.400 0.011 0.000 2.097 8 K HA -0.018 4.302 4.320 0.000 0.000 0.205 8 K C 2.317 178.926 176.600 0.014 0.000 1.050 8 K CA 0.290 56.583 56.287 0.011 0.000 0.938 8 K CB -0.465 32.039 32.500 0.008 0.000 0.718 8 K HN 0.271 nan 8.250 nan 0.000 0.442 9 L N 1.107 122.338 121.223 0.015 0.000 2.083 9 L HA -0.173 4.167 4.340 0.000 0.000 0.209 9 L C 2.390 179.276 176.870 0.027 0.000 1.083 9 L CA 1.111 55.961 54.840 0.017 0.000 0.752 9 L CB -0.383 41.685 42.059 0.014 0.000 0.899 9 L HN 0.140 nan 8.230 nan 0.000 0.433 10 E N 0.205 120.423 120.200 0.030 0.000 2.051 10 E HA -0.283 4.067 4.350 0.000 0.000 0.192 10 E C 1.984 178.613 176.600 0.049 0.000 0.991 10 E CA 1.433 57.858 56.400 0.042 0.000 0.799 10 E CB -0.138 29.582 29.700 0.033 0.000 0.748 10 E HN 0.524 nan 8.360 nan 0.000 0.449 11 E N 0.581 120.801 120.200 0.034 0.000 2.085 11 E HA -0.176 4.174 4.350 0.000 0.000 0.194 11 E C 2.252 178.876 176.600 0.040 0.000 0.994 11 E CA 0.955 57.375 56.400 0.033 0.000 0.801 11 E CB -0.139 29.573 29.700 0.020 0.000 0.743 11 E HN 0.185 nan 8.360 nan 0.000 0.453 12 I N 0.853 121.442 120.570 0.031 0.000 2.226 12 I HA -0.273 3.897 4.170 0.000 0.000 0.245 12 I C 2.522 178.656 176.117 0.029 0.000 1.100 12 I CA 0.751 62.066 61.300 0.025 0.000 1.374 12 I CB -0.163 37.844 38.000 0.012 0.000 1.057 12 I HN 0.264 nan 8.210 nan 0.000 0.413 13 L N -0.233 121.013 121.223 0.039 0.000 2.079 13 L HA -0.267 4.073 4.340 0.000 0.000 0.210 13 L C 2.711 179.661 176.870 0.133 0.000 1.081 13 L CA 1.524 56.392 54.840 0.047 0.000 0.752 13 L CB -0.313 41.806 42.059 0.099 0.000 0.896 13 L HN 0.267 nan 8.230 nan 0.000 0.433 14 S N -0.436 115.366 115.700 0.170 0.000 2.383 14 S HA -0.174 4.296 4.470 0.000 0.000 0.227 14 S C 1.903 176.614 174.600 0.186 0.000 1.026 14 S CA 1.106 59.435 58.200 0.216 0.000 0.981 14 S CB 0.011 63.280 63.200 0.115 0.000 0.818 14 S HN 0.364 nan 8.310 nan 0.000 0.472 15 K N 0.848 121.317 120.400 0.115 0.000 2.097 15 K HA -0.044 4.276 4.320 0.000 0.000 0.206 15 K C 2.063 178.732 176.600 0.114 0.000 1.049 15 K CA 1.214 57.573 56.287 0.120 0.000 0.933 15 K CB -0.458 32.085 32.500 0.073 0.000 0.717 15 K HN 0.411 nan 8.250 nan 0.000 0.442 16 L N -0.196 121.047 121.223 0.034 0.000 2.083 16 L HA -0.196 4.144 4.340 0.000 0.000 0.209 16 L C 2.382 179.206 176.870 -0.076 0.000 1.083 16 L CA 1.310 56.116 54.840 -0.056 0.000 0.752 16 L CB -0.619 41.346 42.059 -0.157 0.000 0.899 16 L HN 0.101 nan 8.230 nan 0.000 0.433 17 Y N -0.757 119.569 120.300 0.043 0.000 2.224 17 Y HA -0.269 4.281 4.550 0.000 0.000 0.289 17 Y C 2.817 178.750 175.900 0.056 0.000 1.146 17 Y CA 1.708 59.832 58.100 0.040 0.000 1.182 17 Y CB -0.657 37.828 38.460 0.042 0.000 0.983 17 Y HN 0.222 nan 8.280 nan 0.000 0.524 18 H N -0.174 118.990 119.070 0.155 0.000 2.357 18 H HA -0.123 4.433 4.556 0.000 0.000 0.301 18 H C 2.018 177.376 175.328 0.052 0.000 1.082 18 H CA 1.938 58.037 56.048 0.085 0.000 1.342 18 H CB -0.453 29.346 29.762 0.061 0.000 1.389 18 H HN 0.287 nan 8.280 nan 0.000 0.511 19 I N 0.509 121.027 120.570 -0.086 0.000 2.163 19 I HA -0.258 3.912 4.170 0.000 0.000 0.243 19 I C 2.308 178.357 176.117 -0.114 0.000 1.085 19 I CA 1.535 62.756 61.300 -0.131 0.000 1.347 19 I CB -0.269 37.705 38.000 -0.044 0.000 1.044 19 I HN 0.330 nan 8.210 nan 0.000 0.408 20 E N 0.808 120.973 120.200 -0.058 0.000 2.160 20 E HA -0.209 4.141 4.350 0.000 0.000 0.195 20 E C 1.840 178.422 176.600 -0.030 0.000 0.991 20 E CA 1.093 57.474 56.400 -0.032 0.000 0.810 20 E CB -0.481 29.223 29.700 0.007 0.000 0.742 20 E HN 0.547 nan 8.360 nan 0.000 0.466 21 N N 1.103 119.777 118.700 -0.043 0.000 2.142 21 N HA -0.130 4.610 4.740 0.000 0.000 0.186 21 N C 1.717 177.166 175.510 -0.102 0.000 1.023 21 N CA 0.874 53.891 53.050 -0.054 0.000 0.852 21 N CB -0.221 38.249 38.487 -0.028 0.000 0.998 21 N HN 0.367 nan 8.380 nan 0.000 0.424 22 E N 0.739 120.822 120.200 -0.195 0.000 2.077 22 E HA -0.084 4.266 4.350 0.000 0.000 0.193 22 E C 2.054 178.604 176.600 -0.083 0.000 0.989 22 E CA 0.625 56.931 56.400 -0.157 0.000 0.800 22 E CB -0.172 29.409 29.700 -0.197 0.000 0.746 22 E HN 0.278 nan 8.360 nan 0.000 0.452 23 L N 0.655 121.834 121.223 -0.073 0.000 2.079 23 L HA -0.213 4.127 4.340 0.000 0.000 0.210 23 L C 2.560 179.412 176.870 -0.030 0.000 1.081 23 L CA 1.000 55.814 54.840 -0.044 0.000 0.752 23 L CB -0.484 41.552 42.059 -0.039 0.000 0.896 23 L HN 0.159 nan 8.230 nan 0.000 0.433 24 A N 0.168 122.972 122.820 -0.027 0.000 1.898 24 A HA -0.193 4.127 4.320 0.000 0.000 0.216 24 A C 2.370 179.945 177.584 -0.014 0.000 1.181 24 A CA 1.440 53.468 52.037 -0.015 0.000 0.620 24 A CB -0.388 18.609 19.000 -0.006 0.000 0.819 24 A HN 0.276 nan 8.150 nan 0.000 0.442 25 R N -0.312 120.176 120.500 -0.020 0.000 2.073 25 R HA -0.037 4.303 4.340 0.000 0.000 0.234 25 R C 1.980 178.272 176.300 -0.013 0.000 1.134 25 R CA 1.688 57.779 56.100 -0.015 0.000 0.952 25 R CB -0.534 29.756 30.300 -0.016 0.000 0.850 25 R HN 0.590 nan 8.270 nan 0.000 0.433 26 I N 0.954 121.513 120.570 -0.018 0.000 2.163 26 I HA -0.355 3.816 4.170 0.000 0.000 0.243 26 I C 2.121 178.232 176.117 -0.011 0.000 1.085 26 I CA 1.570 62.861 61.300 -0.015 0.000 1.347 26 I CB -0.283 37.705 38.000 -0.019 0.000 1.044 26 I HN 0.166 nan 8.210 nan 0.000 0.408 27 K N 0.911 121.304 120.400 -0.012 0.000 2.026 27 K HA -0.195 4.125 4.320 0.000 0.000 0.208 27 K C 2.118 178.715 176.600 -0.006 0.000 1.048 27 K CA 1.444 57.726 56.287 -0.009 0.000 0.929 27 K CB -0.193 32.302 32.500 -0.009 0.000 0.713 27 K HN 0.301 nan 8.250 nan 0.000 0.439 28 K N 0.976 121.373 120.400 -0.006 0.000 2.063 28 K HA -0.132 4.188 4.320 0.000 0.000 0.208 28 K C 2.130 178.728 176.600 -0.003 0.000 1.048 28 K CA 1.219 57.504 56.287 -0.004 0.000 0.928 28 K CB -0.251 32.247 32.500 -0.003 0.000 0.713 28 K HN 0.099 nan 8.250 nan 0.000 0.442 29 L N 0.758 121.979 121.223 -0.004 0.000 2.127 29 L HA -0.168 4.172 4.340 0.000 0.000 0.211 29 L C 1.939 178.808 176.870 -0.003 0.000 1.089 29 L CA 0.986 55.824 54.840 -0.003 0.000 0.757 29 L CB -0.289 41.768 42.059 -0.004 0.000 0.899 29 L HN 0.187 nan 8.230 nan 0.000 0.434 30 L N -0.500 120.721 121.223 -0.004 0.000 2.612 30 L HA 0.166 4.506 4.340 0.000 0.000 0.230 30 L C 1.500 178.368 176.870 -0.003 0.000 1.140 30 L CA 0.385 55.223 54.840 -0.004 0.000 0.896 30 L CB -0.391 41.666 42.059 -0.005 0.000 1.065 30 L HN 0.447 nan 8.230 nan 0.000 0.447 31 G N 0.235 109.033 108.800 -0.003 0.000 2.175 31 G HA2 -0.326 3.634 3.960 0.000 0.000 0.265 31 G HA3 -0.326 3.634 3.960 0.000 0.000 0.265 31 G C 0.804 175.703 174.900 -0.002 0.000 0.979 31 G CA 0.842 45.941 45.100 -0.002 0.000 0.663 31 G HN 0.524 nan 8.290 nan 0.000 0.533 32 E N -0.386 119.812 120.200 -0.003 0.000 2.016 32 E HA 0.326 4.676 4.350 0.000 0.000 0.190 32 E C 1.603 178.202 176.600 -0.002 0.000 0.985 32 E CA 1.625 58.023 56.400 -0.003 0.000 0.802 32 E CB -0.100 29.597 29.700 -0.004 0.000 0.762 32 E HN 1.210 nan 8.360 nan 0.000 0.448 33 R N 0.000 120.499 120.500 -0.002 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 nan 56.100 nan 0.000 0.921 33 R CB 0.000 nan 30.300 nan 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535