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 1w5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARIKKLL 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 0.000 176.302 176.300 0.003 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 0.989 120.591 119.600 0.003 0.000 2.059 2 M HA -0.076 4.404 4.480 0.000 0.000 0.259 2 M C 2.147 178.450 176.300 0.004 0.000 1.072 2 M CA 1.647 56.949 55.300 0.004 0.000 1.117 2 M CB -0.937 31.665 32.600 0.004 0.000 1.320 2 M HN 0.013 nan 8.290 nan 0.000 0.408 3 K N 0.306 120.708 120.400 0.004 0.000 2.034 3 K HA -0.246 4.074 4.320 0.000 0.000 0.214 3 K C 1.982 178.585 176.600 0.005 0.000 1.051 3 K CA 1.715 58.004 56.287 0.005 0.000 0.931 3 K CB -0.440 32.062 32.500 0.004 0.000 0.715 3 K HN 0.400 nan 8.250 nan 0.000 0.446 4 Q N 0.417 120.219 119.800 0.004 0.000 2.234 4 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 4 Q C 2.172 178.175 176.000 0.005 0.000 0.980 4 Q CA 1.380 57.185 55.803 0.004 0.000 0.869 4 Q CB -0.051 28.689 28.738 0.003 0.000 0.912 4 Q HN 0.491 nan 8.270 nan 0.000 0.436 5 I N -0.046 120.526 120.570 0.005 0.000 2.277 5 I HA -0.208 3.962 4.170 0.000 0.000 0.243 5 I C 2.315 178.436 176.117 0.007 0.000 1.094 5 I CA 0.978 62.281 61.300 0.005 0.000 1.393 5 I CB -0.228 37.775 38.000 0.004 0.000 1.078 5 I HN 0.127 nan 8.210 nan 0.000 0.417 6 E N 1.590 121.794 120.200 0.007 0.000 2.077 6 E HA -0.236 4.114 4.350 0.000 0.000 0.193 6 E C 1.615 178.222 176.600 0.012 0.000 0.989 6 E CA 1.643 58.049 56.400 0.010 0.000 0.800 6 E CB -0.126 29.579 29.700 0.009 0.000 0.746 6 E HN 0.325 nan 8.360 nan 0.000 0.452 7 D N 0.315 120.721 120.400 0.010 0.000 2.116 7 D HA -0.179 4.461 4.640 0.000 0.000 0.193 7 D C 1.761 178.068 176.300 0.012 0.000 0.998 7 D CA 1.235 55.242 54.000 0.011 0.000 0.836 7 D CB -0.117 40.688 40.800 0.008 0.000 0.951 7 D HN 0.120 nan 8.370 nan 0.000 0.449 8 K N 0.311 120.718 120.400 0.010 0.000 2.097 8 K HA -0.021 4.299 4.320 0.000 0.000 0.205 8 K C 2.393 179.001 176.600 0.013 0.000 1.050 8 K CA 0.251 56.544 56.287 0.010 0.000 0.938 8 K CB -0.488 32.016 32.500 0.007 0.000 0.718 8 K HN 0.270 nan 8.250 nan 0.000 0.442 9 L N 0.944 122.175 121.223 0.012 0.000 2.012 9 L HA -0.219 4.121 4.340 0.000 0.000 0.210 9 L C 2.316 179.199 176.870 0.022 0.000 1.073 9 L CA 1.492 56.340 54.840 0.014 0.000 0.748 9 L CB -0.531 41.535 42.059 0.012 0.000 0.891 9 L HN 0.274 nan 8.230 nan 0.000 0.431 10 E N -0.171 120.045 120.200 0.027 0.000 2.085 10 E HA -0.287 4.063 4.350 0.000 0.000 0.194 10 E C 2.113 178.741 176.600 0.047 0.000 0.994 10 E CA 1.460 57.884 56.400 0.041 0.000 0.801 10 E CB -0.053 29.667 29.700 0.033 0.000 0.743 10 E HN 0.464 nan 8.360 nan 0.000 0.453 11 E N 0.725 120.945 120.200 0.033 0.000 2.072 11 E HA -0.181 4.169 4.350 0.000 0.000 0.191 11 E C 2.128 178.749 176.600 0.035 0.000 0.985 11 E CA 0.646 57.065 56.400 0.031 0.000 0.801 11 E CB -0.006 29.705 29.700 0.020 0.000 0.750 11 E HN 0.197 nan 8.360 nan 0.000 0.452 12 I N 1.214 121.800 120.570 0.026 0.000 2.118 12 I HA -0.332 3.838 4.170 0.000 0.000 0.241 12 I C 2.609 178.739 176.117 0.022 0.000 1.070 12 I CA 1.032 62.343 61.300 0.020 0.000 1.327 12 I CB -0.247 37.758 38.000 0.008 0.000 1.034 12 I HN 0.260 nan 8.210 nan 0.000 0.405 13 L N -0.201 121.038 121.223 0.026 0.000 2.043 13 L HA -0.315 4.025 4.340 0.000 0.000 0.212 13 L C 2.736 179.660 176.870 0.090 0.000 1.075 13 L CA 1.803 56.654 54.840 0.019 0.000 0.752 13 L CB -0.370 41.726 42.059 0.062 0.000 0.891 13 L HN 0.306 nan 8.230 nan 0.000 0.432 14 S N -0.414 115.377 115.700 0.153 0.000 2.368 14 S HA -0.209 4.261 4.470 0.000 0.000 0.225 14 S C 1.888 176.596 174.600 0.181 0.000 1.030 14 S CA 1.331 59.654 58.200 0.205 0.000 0.999 14 S CB -0.024 63.244 63.200 0.112 0.000 0.844 14 S HN 0.370 nan 8.310 nan 0.000 0.459 15 K N 0.631 121.099 120.400 0.114 0.000 2.113 15 K HA -0.101 4.219 4.320 0.000 0.000 0.208 15 K C 2.038 178.705 176.600 0.112 0.000 1.047 15 K CA 1.438 57.797 56.287 0.120 0.000 0.928 15 K CB -0.423 32.120 32.500 0.072 0.000 0.716 15 K HN 0.416 nan 8.250 nan 0.000 0.446 16 L N -0.535 120.713 121.223 0.042 0.000 2.109 16 L HA -0.159 4.181 4.340 0.000 0.000 0.207 16 L C 2.288 179.130 176.870 -0.047 0.000 1.086 16 L CA 1.055 55.870 54.840 -0.042 0.000 0.760 16 L CB -0.514 41.465 42.059 -0.133 0.000 0.910 16 L HN 0.089 nan 8.230 nan 0.000 0.437 17 Y N -0.585 119.743 120.300 0.047 0.000 2.181 17 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 17 Y C 2.886 178.828 175.900 0.069 0.000 1.146 17 Y CA 1.896 60.023 58.100 0.046 0.000 1.164 17 Y CB -0.610 37.879 38.460 0.048 0.000 0.982 17 Y HN 0.207 nan 8.280 nan 0.000 0.515 18 H N -0.199 118.957 119.070 0.144 0.000 2.357 18 H HA -0.118 4.438 4.556 0.000 0.000 0.301 18 H C 2.045 177.405 175.328 0.053 0.000 1.082 18 H CA 1.890 57.987 56.048 0.082 0.000 1.342 18 H CB -0.519 29.278 29.762 0.059 0.000 1.389 18 H HN 0.299 nan 8.280 nan 0.000 0.511 19 I N 0.543 121.082 120.570 -0.051 0.000 2.208 19 I HA -0.260 3.910 4.170 0.000 0.000 0.245 19 I C 2.312 178.367 176.117 -0.104 0.000 1.097 19 I CA 1.458 62.686 61.300 -0.121 0.000 1.363 19 I CB -0.209 37.764 38.000 -0.044 0.000 1.051 19 I HN 0.333 nan 8.210 nan 0.000 0.413 20 E N 0.759 120.931 120.200 -0.046 0.000 2.085 20 E HA -0.205 4.145 4.350 0.000 0.000 0.194 20 E C 1.876 178.461 176.600 -0.024 0.000 0.994 20 E CA 1.187 57.575 56.400 -0.020 0.000 0.801 20 E CB -0.554 29.166 29.700 0.032 0.000 0.743 20 E HN 0.540 nan 8.360 nan 0.000 0.453 21 N N 1.223 119.908 118.700 -0.025 0.000 2.166 21 N HA -0.141 4.599 4.740 0.000 0.000 0.186 21 N C 1.697 177.151 175.510 -0.093 0.000 1.019 21 N CA 0.846 53.872 53.050 -0.040 0.000 0.856 21 N CB -0.236 38.245 38.487 -0.010 0.000 0.993 21 N HN 0.380 nan 8.380 nan 0.000 0.426 22 E N 0.599 120.683 120.200 -0.194 0.000 2.085 22 E HA -0.104 4.246 4.350 0.000 0.000 0.194 22 E C 1.895 178.444 176.600 -0.086 0.000 0.994 22 E CA 0.759 57.064 56.400 -0.158 0.000 0.801 22 E CB -0.153 29.427 29.700 -0.200 0.000 0.743 22 E HN 0.310 nan 8.360 nan 0.000 0.453 23 L N 0.377 121.556 121.223 -0.074 0.000 2.217 23 L HA -0.064 4.276 4.340 0.000 0.000 0.211 23 L C 2.481 179.334 176.870 -0.028 0.000 1.107 23 L CA 0.538 55.352 54.840 -0.043 0.000 0.783 23 L CB -0.314 41.723 42.059 -0.037 0.000 0.919 23 L HN 0.133 nan 8.230 nan 0.000 0.442 24 A N 0.445 123.251 122.820 -0.024 0.000 1.902 24 A HA -0.198 4.122 4.320 0.000 0.000 0.217 24 A C 2.396 179.972 177.584 -0.012 0.000 1.181 24 A CA 1.453 53.483 52.037 -0.012 0.000 0.623 24 A CB -0.352 18.647 19.000 -0.002 0.000 0.818 24 A HN 0.300 nan 8.150 nan 0.000 0.443 25 R N -0.457 120.032 120.500 -0.018 0.000 2.062 25 R HA 0.033 4.373 4.340 0.000 0.000 0.231 25 R C 2.027 178.319 176.300 -0.013 0.000 1.136 25 R CA 1.550 57.642 56.100 -0.013 0.000 0.948 25 R CB -0.487 29.804 30.300 -0.014 0.000 0.845 25 R HN 0.547 nan 8.270 nan 0.000 0.430 26 I N 1.130 121.689 120.570 -0.019 0.000 2.194 26 I HA -0.348 3.822 4.170 0.000 0.000 0.246 26 I C 2.108 178.218 176.117 -0.011 0.000 1.093 26 I CA 1.549 62.840 61.300 -0.015 0.000 1.355 26 I CB -0.276 37.712 38.000 -0.020 0.000 1.046 26 I HN 0.182 nan 8.210 nan 0.000 0.413 27 K N 1.012 121.405 120.400 -0.011 0.000 2.026 27 K HA -0.190 4.130 4.320 0.000 0.000 0.208 27 K C 2.106 178.703 176.600 -0.006 0.000 1.048 27 K CA 1.491 57.773 56.287 -0.008 0.000 0.929 27 K CB -0.138 32.358 32.500 -0.008 0.000 0.713 27 K HN 0.262 nan 8.250 nan 0.000 0.439 28 K N 0.942 121.340 120.400 -0.005 0.000 2.044 28 K HA -0.151 4.169 4.320 0.000 0.000 0.210 28 K C 2.020 178.618 176.600 -0.003 0.000 1.049 28 K CA 1.347 57.632 56.287 -0.003 0.000 0.927 28 K CB -0.290 32.209 32.500 -0.002 0.000 0.713 28 K HN 0.089 nan 8.250 nan 0.000 0.443 29 L N 0.831 122.052 121.223 -0.004 0.000 2.349 29 L HA -0.154 4.186 4.340 0.000 0.000 0.220 29 L C 1.958 178.826 176.870 -0.003 0.000 1.130 29 L CA 0.764 55.602 54.840 -0.003 0.000 0.791 29 L CB -0.195 41.862 42.059 -0.004 0.000 0.918 29 L HN 0.222 nan 8.230 nan 0.000 0.444 30 L N -1.110 120.111 121.223 -0.004 0.000 2.585 30 L HA 0.179 4.520 4.340 0.000 0.000 0.226 30 L C 1.439 178.308 176.870 -0.003 0.000 1.113 30 L CA 0.538 55.376 54.840 -0.004 0.000 0.876 30 L CB 0.090 42.147 42.059 -0.005 0.000 1.072 30 L HN 0.436 nan 8.230 nan 0.000 0.468 31 G N 0.426 109.224 108.800 -0.002 0.000 2.157 31 G HA2 -0.234 3.727 3.960 0.000 0.000 0.248 31 G HA3 -0.234 3.727 3.960 0.000 0.000 0.248 31 G C 0.106 175.005 174.900 -0.002 0.000 0.979 31 G CA 0.230 45.329 45.100 -0.002 0.000 0.650 31 G HN 0.480 nan 8.290 nan 0.000 0.529 32 E N 0.000 120.199 120.200 -0.002 0.000 0.000 32 E HA 0.000 4.350 4.350 0.000 0.000 0.000 32 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000