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 1m3w_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGGEIWKLHE EFLKKFEELL KLHEERLKKM 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.906 174.900 0.010 0.000 0.946 2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 G N 0.262 109.073 108.800 0.019 0.000 2.470 3 G HA2 0.229 4.186 3.960 -0.005 0.000 0.220 3 G HA3 0.229 4.186 3.960 -0.005 0.000 0.220 3 G C 1.719 176.665 174.900 0.077 0.000 1.121 3 G CA 1.823 46.950 45.100 0.045 0.000 0.766 3 G HN 1.338 nan 8.290 nan 0.000 0.553 4 G N 0.900 109.728 108.800 0.047 0.000 2.446 4 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.217 4 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.217 4 G C 1.644 176.602 174.900 0.098 0.000 1.168 4 G CA 1.105 46.243 45.100 0.063 0.000 0.771 4 G HN 0.404 nan 8.290 nan 0.000 0.551 5 E N 0.595 120.824 120.200 0.048 0.000 2.072 5 E HA -0.069 4.278 4.350 -0.005 0.000 0.191 5 E C 2.707 179.301 176.600 -0.010 0.000 0.985 5 E CA 0.409 56.828 56.400 0.031 0.000 0.801 5 E CB -0.292 29.413 29.700 0.010 0.000 0.750 5 E HN 0.340 nan 8.360 nan 0.000 0.452 6 I N 0.963 121.498 120.570 -0.058 0.000 2.163 6 I HA -0.274 3.893 4.170 -0.005 0.000 0.243 6 I C 2.389 178.293 176.117 -0.355 0.000 1.085 6 I CA 1.111 62.265 61.300 -0.243 0.000 1.347 6 I CB -1.347 36.525 38.000 -0.214 0.000 1.044 6 I HN 0.318 nan 8.210 nan 0.000 0.408 7 W N 2.915 124.078 121.300 -0.229 0.000 2.333 7 W HA -0.255 4.403 4.660 -0.004 0.000 0.316 7 W C 2.427 178.913 176.519 -0.055 0.000 1.215 7 W CA 1.709 58.980 57.345 -0.124 0.000 1.278 7 W CB -0.349 29.085 29.460 -0.043 0.000 1.154 7 W HN 0.174 nan 8.180 nan 0.000 0.486 8 K N 0.125 120.620 120.400 0.158 0.000 2.103 8 K HA -0.239 4.078 4.320 -0.005 0.000 0.207 8 K C 2.012 178.627 176.600 0.024 0.000 1.048 8 K CA 1.687 58.041 56.287 0.110 0.000 0.930 8 K CB -0.738 31.849 32.500 0.144 0.000 0.716 8 K HN 0.140 nan 8.250 nan 0.000 0.444 9 L N 0.652 121.867 121.223 -0.014 0.000 2.056 9 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 9 L C 1.918 178.886 176.870 0.163 0.000 1.078 9 L CA 1.816 56.695 54.840 0.065 0.000 0.749 9 L CB -0.381 41.663 42.059 -0.024 0.000 0.901 9 L HN 0.234 nan 8.230 nan 0.000 0.433 10 H N -1.782 117.234 119.070 -0.089 0.000 2.395 10 H HA -0.116 4.437 4.556 -0.005 0.000 0.299 10 H C 1.874 177.113 175.328 -0.148 0.000 1.070 10 H CA 0.798 56.761 56.048 -0.142 0.000 1.356 10 H CB 0.341 29.941 29.762 -0.270 0.000 1.401 10 H HN 0.319 nan 8.280 nan 0.000 0.524 11 E N 1.341 121.447 120.200 -0.157 0.000 2.204 11 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 11 E C 2.049 178.650 176.600 0.002 0.000 0.989 11 E CA 0.919 57.222 56.400 -0.160 0.000 0.824 11 E CB 0.067 29.649 29.700 -0.197 0.000 0.756 11 E HN 0.493 nan 8.360 nan 0.000 0.477 12 E N -1.307 118.939 120.200 0.078 0.000 2.072 12 E HA -0.144 4.203 4.350 -0.005 0.000 0.190 12 E C 1.291 177.891 176.600 0.001 0.000 0.982 12 E CA 0.872 57.310 56.400 0.064 0.000 0.803 12 E CB -0.117 29.655 29.700 0.119 0.000 0.755 12 E HN 0.320 nan 8.360 nan 0.000 0.453 13 F N 0.129 120.083 119.950 0.007 0.000 2.512 13 F HA 0.008 4.533 4.527 -0.004 0.000 0.296 13 F C 1.930 177.762 175.800 0.053 0.000 1.110 13 F CA 0.150 58.163 58.000 0.021 0.000 1.446 13 F CB -0.076 38.920 39.000 -0.006 0.000 1.092 13 F HN 0.101 nan 8.300 nan 0.000 0.554 14 L N 0.511 121.837 121.223 0.171 0.000 2.027 14 L HA -0.169 4.168 4.340 -0.005 0.000 0.206 14 L C 2.451 179.402 176.870 0.135 0.000 1.074 14 L CA 1.818 56.747 54.840 0.148 0.000 0.745 14 L CB -0.658 41.431 42.059 0.050 0.000 0.898 14 L HN 0.007 nan 8.230 nan 0.000 0.433 15 K N -0.634 119.800 120.400 0.057 0.000 2.026 15 K HA -0.214 4.103 4.320 -0.005 0.000 0.208 15 K C 2.153 178.751 176.600 -0.004 0.000 1.048 15 K CA 1.577 57.872 56.287 0.015 0.000 0.929 15 K CB -0.026 32.470 32.500 -0.008 0.000 0.713 15 K HN 0.231 nan 8.250 nan 0.000 0.439 16 K N -0.216 120.162 120.400 -0.037 0.000 2.032 16 K HA -0.175 4.142 4.320 -0.005 0.000 0.209 16 K C 2.022 178.650 176.600 0.046 0.000 1.048 16 K CA 1.617 57.867 56.287 -0.063 0.000 0.927 16 K CB -0.319 32.050 32.500 -0.217 0.000 0.712 16 K HN 0.139 nan 8.250 nan 0.000 0.441 17 F N 2.706 122.633 119.950 -0.038 0.000 2.216 17 F HA -0.159 4.366 4.527 -0.003 0.000 0.300 17 F C 1.705 177.499 175.800 -0.009 0.000 1.085 17 F CA 1.499 59.493 58.000 -0.009 0.000 1.326 17 F CB -0.070 38.938 39.000 0.014 0.000 1.027 17 F HN 0.052 nan 8.300 nan 0.000 0.497 18 E N -0.208 119.906 120.200 -0.144 0.000 2.106 18 E HA -0.200 4.147 4.350 -0.005 0.000 0.192 18 E C 2.060 178.552 176.600 -0.180 0.000 0.984 18 E CA 1.275 57.536 56.400 -0.233 0.000 0.806 18 E CB -0.214 29.430 29.700 -0.093 0.000 0.750 18 E HN 0.542 nan 8.360 nan 0.000 0.458 19 E N 0.491 120.627 120.200 -0.106 0.000 2.077 19 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 19 E C 1.950 178.502 176.600 -0.081 0.000 0.989 19 E CA 0.518 56.872 56.400 -0.077 0.000 0.800 19 E CB 0.056 29.724 29.700 -0.054 0.000 0.746 19 E HN 0.050 nan 8.360 nan 0.000 0.452 20 L N 0.606 121.773 121.223 -0.093 0.000 1.994 20 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 20 L C 2.034 178.845 176.870 -0.098 0.000 1.071 20 L CA 1.563 56.361 54.840 -0.070 0.000 0.745 20 L CB -0.456 41.591 42.059 -0.019 0.000 0.892 20 L HN 0.181 nan 8.230 nan 0.000 0.431 21 L N -0.814 120.263 121.223 -0.242 0.000 1.989 21 L HA -0.267 4.070 4.340 -0.005 0.000 0.211 21 L C 2.581 179.405 176.870 -0.077 0.000 1.071 21 L CA 1.665 56.388 54.840 -0.194 0.000 0.749 21 L CB -0.639 41.191 42.059 -0.381 0.000 0.890 21 L HN 0.238 nan 8.230 nan 0.000 0.431 22 K N 0.636 120.973 120.400 -0.105 0.000 2.103 22 K HA -0.195 4.122 4.320 -0.005 0.000 0.207 22 K C 1.989 178.567 176.600 -0.036 0.000 1.048 22 K CA 1.503 57.750 56.287 -0.067 0.000 0.930 22 K CB -0.383 32.076 32.500 -0.068 0.000 0.716 22 K HN 0.201 nan 8.250 nan 0.000 0.444 23 L N -0.127 121.084 121.223 -0.020 0.000 2.072 23 L HA -0.179 4.158 4.340 -0.005 0.000 0.205 23 L C 2.526 179.423 176.870 0.045 0.000 1.079 23 L CA 1.660 56.502 54.840 0.004 0.000 0.752 23 L CB -0.468 41.595 42.059 0.005 0.000 0.906 23 L HN 0.520 nan 8.230 nan 0.000 0.436 24 H N 0.489 119.528 119.070 -0.052 0.000 2.251 24 H HA -0.262 4.292 4.556 -0.004 0.000 0.294 24 H C 2.034 177.341 175.328 -0.035 0.000 1.078 24 H CA 2.166 58.191 56.048 -0.039 0.000 1.246 24 H CB 0.071 29.807 29.762 -0.043 0.000 1.358 24 H HN 0.531 nan 8.280 nan 0.000 0.488 25 E N 0.263 120.365 120.200 -0.164 0.000 2.265 25 E HA -0.203 4.144 4.350 -0.005 0.000 0.196 25 E C 2.065 178.587 176.600 -0.130 0.000 0.996 25 E CA 1.179 57.453 56.400 -0.212 0.000 0.832 25 E CB -0.247 29.375 29.700 -0.129 0.000 0.756 25 E HN 0.639 nan 8.360 nan 0.000 0.491 26 E N 1.436 121.589 120.200 -0.077 0.000 2.028 26 E HA -0.167 4.181 4.350 -0.005 0.000 0.191 26 E C 2.236 178.806 176.600 -0.051 0.000 0.988 26 E CA 0.872 57.241 56.400 -0.052 0.000 0.799 26 E CB 0.073 29.755 29.700 -0.031 0.000 0.755 26 E HN 0.216 nan 8.360 nan 0.000 0.447 27 R N 0.008 120.483 120.500 -0.041 0.000 2.148 27 R HA -0.104 4.233 4.340 -0.005 0.000 0.227 27 R C 2.316 178.583 176.300 -0.054 0.000 1.103 27 R CA 0.451 56.534 56.100 -0.028 0.000 0.983 27 R CB -0.165 30.140 30.300 0.008 0.000 0.874 27 R HN 0.201 nan 8.270 nan 0.000 0.451 28 L N 1.308 122.462 121.223 -0.115 0.000 2.201 28 L HA -0.114 4.223 4.340 -0.005 0.000 0.212 28 L C 1.533 178.351 176.870 -0.086 0.000 1.105 28 L CA 1.757 56.516 54.840 -0.135 0.000 0.775 28 L CB -0.126 41.780 42.059 -0.256 0.000 0.913 28 L HN 0.001 nan 8.230 nan 0.000 0.440 29 K N -0.817 119.539 120.400 -0.073 0.000 2.099 29 K HA -0.035 4.283 4.320 -0.005 0.000 0.203 29 K C 1.802 178.380 176.600 -0.036 0.000 1.047 29 K CA 0.721 56.977 56.287 -0.051 0.000 0.963 29 K CB -0.065 32.406 32.500 -0.048 0.000 0.759 29 K HN 0.149 nan 8.250 nan 0.000 0.451 30 K N 0.635 121.016 120.400 -0.033 0.000 2.520 30 K HA -0.088 4.229 4.320 -0.005 0.000 0.197 30 K C 1.111 177.700 176.600 -0.019 0.000 1.043 30 K CA 0.602 56.875 56.287 -0.022 0.000 0.944 30 K CB -0.082 32.407 32.500 -0.018 0.000 0.770 30 K HN 0.219 nan 8.250 nan 0.000 0.480 31 M N 0.000 119.586 119.600 -0.023 0.000 2.572 31 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 31 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 31 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 31 M HN 0.000 nan 8.290 nan 0.000 0.411