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_B 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 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 M N 2.476 122.076 119.600 0.001 0.000 2.202 2 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 2 M C 1.776 178.077 176.300 0.003 0.000 1.063 2 M CA 2.156 57.457 55.300 0.002 0.000 1.097 2 M CB -0.080 32.521 32.600 0.002 0.000 1.382 2 M HN 0.170 nan 8.290 nan 0.000 0.413 3 K N -1.319 119.083 120.400 0.002 0.000 2.062 3 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 3 K C 1.823 178.425 176.600 0.003 0.000 1.051 3 K CA 1.632 57.921 56.287 0.003 0.000 0.941 3 K CB -0.799 31.702 32.500 0.003 0.000 0.719 3 K HN 0.289 nan 8.250 nan 0.000 0.440 4 Q N 0.565 120.366 119.800 0.002 0.000 2.135 4 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 4 Q C 2.221 178.222 176.000 0.002 0.000 0.981 4 Q CA 1.777 57.581 55.803 0.002 0.000 0.856 4 Q CB -0.632 28.106 28.738 0.001 0.000 0.902 4 Q HN 0.550 nan 8.270 nan 0.000 0.425 5 I N 0.008 120.579 120.570 0.002 0.000 2.252 5 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 5 I C 2.625 178.744 176.117 0.003 0.000 1.102 5 I CA 1.512 62.813 61.300 0.002 0.000 1.385 5 I CB -0.199 37.802 38.000 0.001 0.000 1.064 5 I HN 0.297 nan 8.210 nan 0.000 0.414 6 E N 0.942 121.144 120.200 0.004 0.000 2.208 6 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 6 E C 1.546 178.150 176.600 0.008 0.000 0.988 6 E CA 1.074 57.478 56.400 0.006 0.000 0.828 6 E CB -0.002 29.702 29.700 0.007 0.000 0.763 6 E HN 0.357 nan 8.360 nan 0.000 0.478 7 D N -0.256 120.148 120.400 0.007 0.000 2.149 7 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 7 D C 1.653 177.958 176.300 0.007 0.000 0.972 7 D CA 0.929 54.934 54.000 0.007 0.000 0.835 7 D CB -0.059 40.744 40.800 0.005 0.000 0.966 7 D HN 0.086 nan 8.370 nan 0.000 0.476 8 K N 0.175 120.578 120.400 0.005 0.000 2.076 8 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 8 K C 2.166 178.767 176.600 0.002 0.000 1.051 8 K CA 0.294 56.583 56.287 0.003 0.000 0.949 8 K CB -0.060 32.441 32.500 0.001 0.000 0.726 8 K HN 0.001 nan 8.250 nan 0.000 0.443 9 L N 1.024 122.248 121.223 0.002 0.000 1.990 9 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 9 L C 2.207 179.081 176.870 0.006 0.000 1.072 9 L CA 1.321 56.162 54.840 0.001 0.000 0.755 9 L CB -0.483 41.577 42.059 0.002 0.000 0.889 9 L HN 0.201 nan 8.230 nan 0.000 0.432 10 E N -0.241 119.969 120.200 0.016 0.000 2.204 10 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 10 E C 1.947 178.566 176.600 0.032 0.000 0.990 10 E CA 0.970 57.388 56.400 0.030 0.000 0.821 10 E CB -0.215 29.505 29.700 0.034 0.000 0.750 10 E HN 0.539 nan 8.360 nan 0.000 0.477 11 E N 0.295 120.506 120.200 0.018 0.000 2.112 11 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 11 E C 2.087 178.694 176.600 0.013 0.000 0.979 11 E CA 0.328 56.737 56.400 0.016 0.000 0.814 11 E CB 0.028 29.733 29.700 0.008 0.000 0.762 11 E HN 0.198 nan 8.360 nan 0.000 0.460 12 I N 0.890 121.461 120.570 0.002 0.000 2.252 12 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 12 I C 2.380 178.479 176.117 -0.030 0.000 1.102 12 I CA 0.816 62.109 61.300 -0.011 0.000 1.385 12 I CB -0.122 37.867 38.000 -0.018 0.000 1.064 12 I HN 0.197 nan 8.210 nan 0.000 0.414 13 L N -0.083 121.119 121.223 -0.035 0.000 2.046 13 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 13 L C 2.693 179.543 176.870 -0.033 0.000 1.077 13 L CA 1.259 56.042 54.840 -0.095 0.000 0.747 13 L CB -0.407 41.625 42.059 -0.045 0.000 0.896 13 L HN 0.224 nan 8.230 nan 0.000 0.432 14 S N -0.251 115.508 115.700 0.099 0.000 2.356 14 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 14 S C 1.863 176.544 174.600 0.136 0.000 1.032 14 S CA 1.151 59.457 58.200 0.178 0.000 1.005 14 S CB -0.190 63.077 63.200 0.112 0.000 0.867 14 S HN 0.358 nan 8.310 nan 0.000 0.449 15 K N 1.113 121.555 120.400 0.070 0.000 2.152 15 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 15 K C 2.005 178.662 176.600 0.094 0.000 1.048 15 K CA 0.890 57.231 56.287 0.089 0.000 0.933 15 K CB -0.516 32.013 32.500 0.048 0.000 0.721 15 K HN 0.328 nan 8.250 nan 0.000 0.447 16 L N -0.267 120.959 121.223 0.006 0.000 2.042 16 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 16 L C 2.303 179.154 176.870 -0.033 0.000 1.076 16 L CA 1.483 56.283 54.840 -0.067 0.000 0.749 16 L CB -0.645 41.300 42.059 -0.190 0.000 0.893 16 L HN 0.142 nan 8.230 nan 0.000 0.432 17 Y N -1.103 119.229 120.300 0.054 0.000 2.200 17 Y HA -0.247 4.303 4.550 -0.000 0.000 0.290 17 Y C 2.787 178.733 175.900 0.077 0.000 1.137 17 Y CA 1.627 59.757 58.100 0.050 0.000 1.163 17 Y CB -0.753 37.736 38.460 0.048 0.000 0.988 17 Y HN 0.195 nan 8.280 nan 0.000 0.518 18 H N -0.111 119.051 119.070 0.154 0.000 2.387 18 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 18 H C 2.004 177.364 175.328 0.054 0.000 1.090 18 H CA 1.994 58.093 56.048 0.084 0.000 1.332 18 H CB -0.405 29.394 29.762 0.062 0.000 1.386 18 H HN 0.287 nan 8.280 nan 0.000 0.516 19 I N 0.267 120.863 120.570 0.043 0.000 2.179 19 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 19 I C 2.403 178.486 176.117 -0.056 0.000 1.088 19 I CA 1.658 62.932 61.300 -0.043 0.000 1.357 19 I CB -0.306 37.696 38.000 0.003 0.000 1.051 19 I HN 0.392 nan 8.210 nan 0.000 0.409 20 E N 0.701 120.895 120.200 -0.010 0.000 2.118 20 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 20 E C 1.828 178.421 176.600 -0.011 0.000 0.992 20 E CA 1.578 57.978 56.400 0.000 0.000 0.804 20 E CB -0.227 29.500 29.700 0.045 0.000 0.741 20 E HN 0.603 nan 8.360 nan 0.000 0.458 21 N N 0.155 118.843 118.700 -0.019 0.000 2.270 21 N HA -0.112 4.627 4.740 -0.000 0.000 0.181 21 N C 1.572 177.028 175.510 -0.090 0.000 1.016 21 N CA 0.560 53.588 53.050 -0.037 0.000 0.870 21 N CB 0.097 38.576 38.487 -0.013 0.000 0.979 21 N HN 0.157 nan 8.380 nan 0.000 0.431 22 E N 0.845 120.942 120.200 -0.172 0.000 2.107 22 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 22 E C 1.849 178.399 176.600 -0.084 0.000 0.982 22 E CA 0.578 56.885 56.400 -0.155 0.000 0.809 22 E CB 0.030 29.593 29.700 -0.228 0.000 0.756 22 E HN 0.334 nan 8.360 nan 0.000 0.459 23 L N 0.602 121.784 121.223 -0.068 0.000 2.083 23 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 23 L C 2.531 179.385 176.870 -0.027 0.000 1.083 23 L CA 1.083 55.900 54.840 -0.038 0.000 0.752 23 L CB -0.381 41.661 42.059 -0.028 0.000 0.899 23 L HN 0.136 nan 8.230 nan 0.000 0.433 24 A N -0.288 122.517 122.820 -0.025 0.000 1.929 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 24 A C 2.450 180.025 177.584 -0.016 0.000 1.176 24 A CA 1.276 53.305 52.037 -0.014 0.000 0.628 24 A CB -0.491 18.505 19.000 -0.007 0.000 0.816 24 A HN 0.302 nan 8.150 nan 0.000 0.444 25 R N -0.380 120.106 120.500 -0.024 0.000 2.115 25 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 25 R C 1.769 178.059 176.300 -0.017 0.000 1.111 25 R CA 1.434 57.523 56.100 -0.020 0.000 0.976 25 R CB -0.318 29.967 30.300 -0.025 0.000 0.870 25 R HN 0.569 nan 8.270 nan 0.000 0.445 26 I N 0.647 121.204 120.570 -0.020 0.000 2.353 26 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 26 I C 2.559 178.669 176.117 -0.012 0.000 1.119 26 I CA 1.094 62.384 61.300 -0.016 0.000 1.417 26 I CB -0.208 37.782 38.000 -0.018 0.000 1.078 26 I HN 0.161 nan 8.210 nan 0.000 0.421 27 K N 1.143 121.536 120.400 -0.012 0.000 2.057 27 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 27 K C 2.491 179.087 176.600 -0.006 0.000 1.049 27 K CA 1.659 57.941 56.287 -0.008 0.000 0.931 27 K CB -0.022 32.474 32.500 -0.007 0.000 0.714 27 K HN 0.003 nan 8.250 nan 0.000 0.440 28 K N 1.085 121.481 120.400 -0.006 0.000 2.057 28 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 28 K C 2.186 178.783 176.600 -0.004 0.000 1.049 28 K CA 1.322 57.606 56.287 -0.005 0.000 0.931 28 K CB -0.653 31.844 32.500 -0.005 0.000 0.714 28 K HN 0.362 nan 8.250 nan 0.000 0.440 29 L N 0.424 121.644 121.223 -0.005 0.000 2.042 29 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 29 L C 2.601 179.469 176.870 -0.004 0.000 1.076 29 L CA 1.718 56.555 54.840 -0.004 0.000 0.749 29 L CB -0.576 41.480 42.059 -0.005 0.000 0.893 29 L HN 0.254 nan 8.230 nan 0.000 0.432 30 L N -0.844 120.376 121.223 -0.004 0.000 2.217 30 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 30 L C 2.548 179.417 176.870 -0.003 0.000 1.107 30 L CA 0.956 55.794 54.840 -0.004 0.000 0.783 30 L CB -0.981 41.076 42.059 -0.004 0.000 0.919 30 L HN 0.221 nan 8.230 nan 0.000 0.442 31 G N -0.002 108.796 108.800 -0.003 0.000 2.572 31 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 31 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 31 G C 1.426 176.325 174.900 -0.002 0.000 1.133 31 G CA 0.875 45.973 45.100 -0.002 0.000 0.791 31 G HN 0.470 nan 8.290 nan 0.000 0.538 32 E N -0.869 119.330 120.200 -0.002 0.000 2.498 32 E HA 0.232 4.582 4.350 -0.000 0.000 0.203 32 E C 1.051 177.650 176.600 -0.001 0.000 1.013 32 E CA 0.239 56.639 56.400 -0.001 0.000 0.927 32 E CB -0.365 29.334 29.700 -0.001 0.000 1.012 32 E HN 0.575 nan 8.360 nan 0.000 0.482 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 56.099 56.100 -0.001 0.000 0.921 33 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535