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 1uo0_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARAKKLL GE 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 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 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 2.353 121.954 119.600 0.002 0.000 2.296 2 M HA 0.123 4.604 4.480 0.000 0.000 0.265 2 M C 1.297 177.599 176.300 0.004 0.000 1.064 2 M CA 1.731 57.033 55.300 0.003 0.000 1.109 2 M CB 0.015 32.617 32.600 0.003 0.000 1.396 2 M HN 0.549 nan 8.290 nan 0.000 0.430 3 K N -0.953 119.449 120.400 0.004 0.000 2.167 3 K HA -0.117 4.203 4.320 0.000 0.000 0.203 3 K C 2.013 178.616 176.600 0.005 0.000 1.052 3 K CA 0.677 56.966 56.287 0.004 0.000 0.956 3 K CB 0.007 32.510 32.500 0.004 0.000 0.735 3 K HN 0.284 nan 8.250 nan 0.000 0.451 4 Q N 1.286 121.088 119.800 0.004 0.000 2.124 4 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 4 Q C 1.907 177.910 176.000 0.005 0.000 0.977 4 Q CA 1.238 57.043 55.803 0.004 0.000 0.850 4 Q CB -0.156 28.584 28.738 0.003 0.000 0.901 4 Q HN 0.352 nan 8.270 nan 0.000 0.429 5 I N 0.541 121.114 120.570 0.004 0.000 2.052 5 I HA -0.325 3.845 4.170 0.000 0.000 0.235 5 I C 2.447 178.568 176.117 0.006 0.000 1.046 5 I CA 1.627 62.929 61.300 0.005 0.000 1.308 5 I CB -0.518 37.485 38.000 0.004 0.000 1.031 5 I HN 0.295 nan 8.210 nan 0.000 0.395 6 E N 0.793 120.997 120.200 0.007 0.000 2.108 6 E HA -0.318 4.032 4.350 0.000 0.000 0.203 6 E C 1.754 178.361 176.600 0.011 0.000 1.022 6 E CA 2.090 58.496 56.400 0.009 0.000 0.823 6 E CB -0.098 29.607 29.700 0.009 0.000 0.744 6 E HN 0.444 nan 8.360 nan 0.000 0.456 7 D N 0.370 120.776 120.400 0.009 0.000 2.160 7 D HA -0.218 4.422 4.640 0.000 0.000 0.189 7 D C 1.833 178.140 176.300 0.011 0.000 1.003 7 D CA 1.215 55.221 54.000 0.010 0.000 0.846 7 D CB -0.281 40.523 40.800 0.007 0.000 0.949 7 D HN 0.085 nan 8.370 nan 0.000 0.446 8 K N 0.374 120.779 120.400 0.009 0.000 2.147 8 K HA -0.047 4.273 4.320 0.000 0.000 0.205 8 K C 2.429 179.037 176.600 0.012 0.000 1.049 8 K CA 0.262 56.554 56.287 0.010 0.000 0.936 8 K CB -0.513 31.991 32.500 0.007 0.000 0.722 8 K HN 0.301 nan 8.250 nan 0.000 0.446 9 L N 0.501 121.731 121.223 0.012 0.000 2.079 9 L HA -0.206 4.134 4.340 0.000 0.000 0.210 9 L C 2.427 179.311 176.870 0.023 0.000 1.081 9 L CA 1.272 56.120 54.840 0.014 0.000 0.752 9 L CB -0.409 41.658 42.059 0.012 0.000 0.896 9 L HN 0.134 nan 8.230 nan 0.000 0.433 10 E N 0.356 120.572 120.200 0.027 0.000 2.072 10 E HA -0.232 4.118 4.350 0.000 0.000 0.190 10 E C 2.076 178.703 176.600 0.045 0.000 0.982 10 E CA 1.071 57.494 56.400 0.039 0.000 0.803 10 E CB 0.063 29.782 29.700 0.032 0.000 0.755 10 E HN 0.378 nan 8.360 nan 0.000 0.453 11 E N -0.046 120.173 120.200 0.032 0.000 2.077 11 E HA -0.193 4.157 4.350 0.000 0.000 0.193 11 E C 2.044 178.665 176.600 0.035 0.000 0.989 11 E CA 1.299 57.718 56.400 0.031 0.000 0.800 11 E CB -0.138 29.572 29.700 0.018 0.000 0.746 11 E HN 0.317 nan 8.360 nan 0.000 0.452 12 I N 0.636 121.222 120.570 0.026 0.000 2.127 12 I HA -0.283 3.887 4.170 0.000 0.000 0.241 12 I C 2.504 178.633 176.117 0.021 0.000 1.075 12 I CA 0.581 61.893 61.300 0.019 0.000 1.334 12 I CB -0.286 37.719 38.000 0.009 0.000 1.040 12 I HN 0.255 nan 8.210 nan 0.000 0.405 13 L N 0.347 121.585 121.223 0.025 0.000 2.043 13 L HA -0.263 4.077 4.340 0.000 0.000 0.212 13 L C 2.665 179.597 176.870 0.103 0.000 1.075 13 L CA 1.838 56.691 54.840 0.021 0.000 0.752 13 L CB -0.933 41.163 42.059 0.063 0.000 0.891 13 L HN 0.148 nan 8.230 nan 0.000 0.432 14 S N -1.137 114.656 115.700 0.155 0.000 2.370 14 S HA -0.196 4.274 4.470 0.000 0.000 0.226 14 S C 1.995 176.698 174.600 0.172 0.000 1.033 14 S CA 1.233 59.553 58.200 0.200 0.000 1.011 14 S CB -0.137 63.122 63.200 0.099 0.000 0.852 14 S HN 0.431 nan 8.310 nan 0.000 0.457 15 K N 1.255 121.719 120.400 0.106 0.000 2.063 15 K HA -0.037 4.283 4.320 0.000 0.000 0.208 15 K C 2.102 178.769 176.600 0.112 0.000 1.048 15 K CA 1.012 57.366 56.287 0.111 0.000 0.928 15 K CB -1.011 31.529 32.500 0.067 0.000 0.713 15 K HN 0.425 nan 8.250 nan 0.000 0.442 16 L N -0.187 121.056 121.223 0.034 0.000 2.042 16 L HA -0.223 4.117 4.340 0.000 0.000 0.210 16 L C 2.548 179.382 176.870 -0.060 0.000 1.076 16 L CA 1.456 56.266 54.840 -0.050 0.000 0.749 16 L CB -0.718 41.254 42.059 -0.146 0.000 0.893 16 L HN 0.066 nan 8.230 nan 0.000 0.432 17 Y N -0.850 119.481 120.300 0.051 0.000 2.181 17 Y HA -0.296 4.254 4.550 0.000 0.000 0.288 17 Y C 2.829 178.773 175.900 0.074 0.000 1.146 17 Y CA 1.946 60.076 58.100 0.051 0.000 1.164 17 Y CB -0.631 37.859 38.460 0.050 0.000 0.982 17 Y HN 0.250 nan 8.280 nan 0.000 0.515 18 H N -0.327 118.831 119.070 0.146 0.000 2.333 18 H HA -0.099 4.457 4.556 0.000 0.000 0.302 18 H C 2.106 177.466 175.328 0.053 0.000 1.075 18 H CA 1.913 58.013 56.048 0.086 0.000 1.348 18 H CB -0.510 29.291 29.762 0.064 0.000 1.393 18 H HN 0.259 nan 8.280 nan 0.000 0.509 19 I N 0.588 121.136 120.570 -0.036 0.000 2.151 19 I HA -0.301 3.869 4.170 0.000 0.000 0.243 19 I C 2.380 178.439 176.117 -0.096 0.000 1.080 19 I CA 1.854 63.093 61.300 -0.102 0.000 1.339 19 I CB -0.327 37.657 38.000 -0.027 0.000 1.039 19 I HN 0.468 nan 8.210 nan 0.000 0.409 20 E N 0.563 120.738 120.200 -0.042 0.000 2.077 20 E HA -0.220 4.130 4.350 0.000 0.000 0.193 20 E C 1.940 178.526 176.600 -0.023 0.000 0.989 20 E CA 1.167 57.553 56.400 -0.023 0.000 0.800 20 E CB -0.091 29.616 29.700 0.010 0.000 0.746 20 E HN 0.489 nan 8.360 nan 0.000 0.452 21 N N 0.978 119.665 118.700 -0.021 0.000 2.104 21 N HA -0.169 4.571 4.740 0.000 0.000 0.190 21 N C 1.612 177.064 175.510 -0.096 0.000 1.024 21 N CA 0.926 53.953 53.050 -0.039 0.000 0.853 21 N CB -0.231 38.249 38.487 -0.010 0.000 1.008 21 N HN 0.242 nan 8.380 nan 0.000 0.424 22 E N 0.136 120.218 120.200 -0.197 0.000 2.153 22 E HA -0.127 4.223 4.350 0.000 0.000 0.194 22 E C 1.617 178.162 176.600 -0.092 0.000 0.988 22 E CA 0.550 56.841 56.400 -0.181 0.000 0.811 22 E CB 0.010 29.547 29.700 -0.272 0.000 0.746 22 E HN 0.152 nan 8.360 nan 0.000 0.466 23 L N 0.465 121.643 121.223 -0.074 0.000 2.109 23 L HA -0.036 4.304 4.340 0.000 0.000 0.207 23 L C 2.303 179.155 176.870 -0.031 0.000 1.086 23 L CA 1.381 56.193 54.840 -0.045 0.000 0.760 23 L CB -1.169 40.867 42.059 -0.039 0.000 0.910 23 L HN -0.022 nan 8.230 nan 0.000 0.437 24 A N -0.316 122.488 122.820 -0.027 0.000 1.865 24 A HA -0.248 4.072 4.320 0.000 0.000 0.217 24 A C 2.393 179.968 177.584 -0.015 0.000 1.191 24 A CA 1.707 53.734 52.037 -0.015 0.000 0.623 24 A CB -0.459 18.537 19.000 -0.007 0.000 0.826 24 A HN 0.375 nan 8.150 nan 0.000 0.444 25 R N -0.600 119.888 120.500 -0.020 0.000 2.154 25 R HA -0.236 4.104 4.340 0.000 0.000 0.236 25 R C 2.489 178.779 176.300 -0.016 0.000 1.121 25 R CA 1.669 57.759 56.100 -0.017 0.000 0.915 25 R CB -0.863 29.424 30.300 -0.022 0.000 0.856 25 R HN 0.516 nan 8.270 nan 0.000 0.431 26 A N 1.320 124.127 122.820 -0.021 0.000 1.986 26 A HA -0.230 4.090 4.320 0.000 0.000 0.220 26 A C 2.030 179.606 177.584 -0.013 0.000 1.171 26 A CA 1.764 53.790 52.037 -0.017 0.000 0.640 26 A CB -0.363 18.625 19.000 -0.021 0.000 0.811 26 A HN 0.297 nan 8.150 nan 0.000 0.451 27 K N -0.416 119.977 120.400 -0.013 0.000 2.103 27 K HA -0.119 4.201 4.320 0.000 0.000 0.204 27 K C 2.190 178.786 176.600 -0.007 0.000 1.052 27 K CA 1.442 57.724 56.287 -0.009 0.000 0.945 27 K CB -0.114 32.380 32.500 -0.009 0.000 0.722 27 K HN 0.640 nan 8.250 nan 0.000 0.443 28 K N 1.603 121.999 120.400 -0.006 0.000 2.009 28 K HA -0.149 4.171 4.320 0.000 0.000 0.210 28 K C 1.914 178.512 176.600 -0.004 0.000 1.049 28 K CA 1.356 57.640 56.287 -0.004 0.000 0.929 28 K CB -0.280 32.218 32.500 -0.004 0.000 0.714 28 K HN 0.029 nan 8.250 nan 0.000 0.440 29 L N 0.973 122.193 121.223 -0.005 0.000 2.263 29 L HA -0.143 4.197 4.340 0.000 0.000 0.216 29 L C 2.019 178.887 176.870 -0.004 0.000 1.111 29 L CA 0.830 55.667 54.840 -0.004 0.000 0.773 29 L CB -0.241 41.815 42.059 -0.005 0.000 0.906 29 L HN 0.316 nan 8.230 nan 0.000 0.439 30 L N -0.747 120.473 121.223 -0.005 0.000 2.629 30 L HA 0.128 4.468 4.340 0.000 0.000 0.230 30 L C 1.733 178.601 176.870 -0.003 0.000 1.151 30 L CA 0.437 55.274 54.840 -0.004 0.000 0.924 30 L CB -0.297 41.758 42.059 -0.005 0.000 1.137 30 L HN 0.448 nan 8.230 nan 0.000 0.457 31 G N 0.167 108.965 108.800 -0.003 0.000 2.530 31 G HA2 -0.408 3.552 3.960 0.000 0.000 0.247 31 G HA3 -0.408 3.552 3.960 0.000 0.000 0.247 31 G C 0.208 175.106 174.900 -0.002 0.000 1.067 31 G CA 1.041 46.140 45.100 -0.002 0.000 0.650 31 G HN 0.592 nan 8.290 nan 0.000 0.531 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 nan 56.400 nan 0.000 0.000 32 E CB 0.000 nan 29.700 nan 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000