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 2ipz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLVDKV EELLSKNYHL VNEVARLVKL VGER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 2.109 122.509 120.400 0.001 0.000 2.185 2 K HA 0.469 4.789 4.320 -0.000 0.000 0.271 2 K C 0.741 177.341 176.600 0.001 0.000 1.013 2 K CA -0.560 55.727 56.287 0.001 0.000 0.943 2 K CB 1.168 33.669 32.500 0.000 0.000 0.998 2 K HN 0.547 nan 8.250 nan 0.000 0.468 3 V N 2.333 122.247 119.914 0.000 0.000 2.324 3 V HA -0.301 3.818 4.120 -0.000 0.000 0.250 3 V C 2.173 178.267 176.094 -0.000 0.000 1.060 3 V CA 1.931 64.231 62.300 -0.000 0.000 1.042 3 V CB -0.504 31.319 31.823 -0.000 0.000 0.650 3 V HN 0.736 nan 8.190 nan 0.000 0.450 4 K N 0.268 120.668 120.400 -0.000 0.000 2.103 4 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 4 K C 2.170 178.771 176.600 0.000 0.000 1.048 4 K CA 1.672 57.958 56.287 -0.000 0.000 0.930 4 K CB -0.380 32.120 32.500 -0.001 0.000 0.716 4 K HN 0.584 nan 8.250 nan 0.000 0.444 5 Q N -0.235 119.565 119.800 0.001 0.000 2.096 5 Q HA -0.126 4.213 4.340 -0.000 0.000 0.204 5 Q C 2.116 178.118 176.000 0.002 0.000 0.982 5 Q CA 1.736 57.540 55.803 0.002 0.000 0.850 5 Q CB -0.141 28.598 28.738 0.002 0.000 0.901 5 Q HN 0.309 nan 8.270 nan 0.000 0.422 6 L N -0.380 120.844 121.223 0.002 0.000 2.109 6 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 6 L C 2.311 179.182 176.870 0.002 0.000 1.086 6 L CA 0.537 55.379 54.840 0.002 0.000 0.760 6 L CB -0.337 41.723 42.059 0.002 0.000 0.910 6 L HN 0.087 nan 8.230 nan 0.000 0.437 7 V N -0.176 119.738 119.914 0.000 0.000 2.295 7 V HA -0.291 3.828 4.120 -0.000 0.000 0.246 7 V C 2.106 178.200 176.094 -0.001 0.000 1.049 7 V CA 1.898 64.197 62.300 -0.001 0.000 1.024 7 V CB -0.504 31.318 31.823 -0.002 0.000 0.648 7 V HN 0.428 nan 8.190 nan 0.000 0.447 8 D N -0.105 120.295 120.400 0.000 0.000 2.117 8 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 8 D C 2.163 178.465 176.300 0.004 0.000 0.987 8 D CA 1.402 55.403 54.000 0.001 0.000 0.829 8 D CB -0.201 40.600 40.800 0.002 0.000 0.961 8 D HN 0.333 nan 8.370 nan 0.000 0.460 9 K N 0.966 121.369 120.400 0.005 0.000 2.026 9 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 9 K C 1.885 178.490 176.600 0.008 0.000 1.048 9 K CA 0.867 57.158 56.287 0.007 0.000 0.929 9 K CB -0.565 31.939 32.500 0.007 0.000 0.713 9 K HN -0.044 nan 8.250 nan 0.000 0.439 10 V N 1.634 121.551 119.914 0.005 0.000 2.407 10 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 10 V C 2.188 178.285 176.094 0.004 0.000 1.055 10 V CA 1.863 64.166 62.300 0.005 0.000 1.049 10 V CB -0.499 31.326 31.823 0.003 0.000 0.662 10 V HN 0.360 nan 8.190 nan 0.000 0.455 11 E N 0.011 120.211 120.200 0.001 0.000 2.077 11 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 11 E C 2.192 178.794 176.600 0.004 0.000 0.989 11 E CA 1.388 57.786 56.400 -0.003 0.000 0.800 11 E CB -0.240 29.456 29.700 -0.007 0.000 0.746 11 E HN 0.768 nan 8.360 nan 0.000 0.452 12 E N 0.705 120.912 120.200 0.012 0.000 2.077 12 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 12 E C 2.259 178.879 176.600 0.033 0.000 0.989 12 E CA 0.737 57.151 56.400 0.023 0.000 0.800 12 E CB -0.054 29.659 29.700 0.021 0.000 0.746 12 E HN 0.189 nan 8.360 nan 0.000 0.452 13 L N 0.568 121.806 121.223 0.026 0.000 2.093 13 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 13 L C 2.649 179.541 176.870 0.036 0.000 1.085 13 L CA 0.701 55.560 54.840 0.031 0.000 0.755 13 L CB -0.359 41.714 42.059 0.022 0.000 0.904 13 L HN 0.250 nan 8.230 nan 0.000 0.435 14 L N -0.960 120.278 121.223 0.024 0.000 2.083 14 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 14 L C 2.685 179.575 176.870 0.033 0.000 1.083 14 L CA 1.074 55.925 54.840 0.020 0.000 0.752 14 L CB -0.423 41.632 42.059 -0.006 0.000 0.899 14 L HN 0.187 nan 8.230 nan 0.000 0.433 15 S N -0.650 115.069 115.700 0.032 0.000 2.371 15 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 15 S C 1.945 176.649 174.600 0.174 0.000 1.029 15 S CA 0.871 59.108 58.200 0.060 0.000 0.978 15 S CB -0.044 63.192 63.200 0.060 0.000 0.833 15 S HN 0.304 nan 8.310 nan 0.000 0.466 16 K N 1.386 121.875 120.400 0.148 0.000 2.097 16 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 16 K C 1.943 178.627 176.600 0.139 0.000 1.049 16 K CA 1.159 57.545 56.287 0.165 0.000 0.933 16 K CB -0.404 32.155 32.500 0.099 0.000 0.717 16 K HN 0.217 nan 8.250 nan 0.000 0.442 17 N N 0.675 119.434 118.700 0.098 0.000 2.188 17 N HA -0.200 4.540 4.740 -0.000 0.000 0.184 17 N C 1.738 177.294 175.510 0.077 0.000 1.018 17 N CA 0.973 54.067 53.050 0.074 0.000 0.858 17 N CB -0.257 38.263 38.487 0.055 0.000 0.989 17 N HN 0.195 nan 8.380 nan 0.000 0.426 18 Y N 0.700 120.953 120.300 -0.079 0.000 2.114 18 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 18 Y C 2.215 178.000 175.900 -0.190 0.000 1.165 18 Y CA 2.118 60.117 58.100 -0.169 0.000 1.148 18 Y CB -0.636 37.663 38.460 -0.269 0.000 0.972 18 Y HN 0.315 nan 8.280 nan 0.000 0.504 19 H N -0.690 118.376 119.070 -0.006 0.000 2.423 19 H HA -0.123 4.432 4.556 -0.000 0.000 0.297 19 H C 2.256 177.526 175.328 -0.096 0.000 1.075 19 H CA 1.510 57.489 56.048 -0.116 0.000 1.342 19 H CB -0.522 29.243 29.762 0.006 0.000 1.395 19 H HN 0.433 nan 8.280 nan 0.000 0.530 20 L N 0.707 121.965 121.223 0.057 0.000 2.017 20 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 20 L C 2.398 179.254 176.870 -0.023 0.000 1.073 20 L CA 1.167 56.019 54.840 0.020 0.000 0.745 20 L CB -0.776 41.301 42.059 0.029 0.000 0.894 20 L HN -0.058 nan 8.230 nan 0.000 0.432 21 V N 0.552 120.436 119.914 -0.049 0.000 2.332 21 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 21 V C 2.369 178.404 176.094 -0.100 0.000 1.055 21 V CA 2.021 64.282 62.300 -0.066 0.000 1.038 21 V CB -0.981 30.804 31.823 -0.063 0.000 0.651 21 V HN 0.545 nan 8.190 nan 0.000 0.450 22 N N -0.034 118.563 118.700 -0.172 0.000 2.244 22 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 22 N C 1.886 177.346 175.510 -0.083 0.000 1.016 22 N CA 1.328 54.276 53.050 -0.170 0.000 0.866 22 N CB -0.284 38.034 38.487 -0.281 0.000 0.980 22 N HN 0.594 nan 8.380 nan 0.000 0.430 23 E N 0.938 121.107 120.200 -0.052 0.000 2.106 23 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 23 E C 1.767 178.352 176.600 -0.025 0.000 0.984 23 E CA 0.564 56.949 56.400 -0.026 0.000 0.806 23 E CB -0.154 29.541 29.700 -0.009 0.000 0.750 23 E HN 0.018 nan 8.360 nan 0.000 0.458 24 V N 0.862 120.760 119.914 -0.027 0.000 2.343 24 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 24 V C 2.389 178.469 176.094 -0.024 0.000 1.051 24 V CA 1.750 64.037 62.300 -0.021 0.000 1.036 24 V CB -0.964 30.848 31.823 -0.018 0.000 0.654 24 V HN 0.462 nan 8.190 nan 0.000 0.451 25 A N -0.027 122.773 122.820 -0.033 0.000 1.940 25 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 25 A C 2.419 179.988 177.584 -0.025 0.000 1.176 25 A CA 2.191 54.209 52.037 -0.031 0.000 0.631 25 A CB -0.592 18.383 19.000 -0.042 0.000 0.814 25 A HN 0.496 nan 8.150 nan 0.000 0.446 26 R N -0.418 120.066 120.500 -0.027 0.000 2.081 26 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 26 R C 1.966 178.257 176.300 -0.015 0.000 1.131 26 R CA 1.514 57.601 56.100 -0.020 0.000 0.960 26 R CB -0.362 29.926 30.300 -0.020 0.000 0.856 26 R HN 0.532 nan 8.270 nan 0.000 0.436 27 L N 0.162 121.377 121.223 -0.014 0.000 2.093 27 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 27 L C 2.418 179.283 176.870 -0.010 0.000 1.085 27 L CA 0.704 55.537 54.840 -0.011 0.000 0.755 27 L CB -0.245 41.808 42.059 -0.010 0.000 0.904 27 L HN 0.070 nan 8.230 nan 0.000 0.435 28 V N 0.145 120.052 119.914 -0.011 0.000 2.343 28 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 28 V C 2.574 178.663 176.094 -0.008 0.000 1.051 28 V CA 1.889 64.183 62.300 -0.009 0.000 1.036 28 V CB -0.499 31.318 31.823 -0.010 0.000 0.654 28 V HN 0.443 nan 8.190 nan 0.000 0.451 29 K N -0.179 120.215 120.400 -0.010 0.000 2.026 29 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 29 K C 2.187 178.782 176.600 -0.007 0.000 1.048 29 K CA 1.819 58.101 56.287 -0.008 0.000 0.929 29 K CB -0.264 32.230 32.500 -0.009 0.000 0.713 29 K HN 0.332 nan 8.250 nan 0.000 0.439 30 L N 0.973 122.191 121.223 -0.007 0.000 2.017 30 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 30 L C 2.014 178.881 176.870 -0.005 0.000 1.073 30 L CA 1.495 56.331 54.840 -0.006 0.000 0.745 30 L CB -0.436 41.619 42.059 -0.006 0.000 0.894 30 L HN 0.010 nan 8.230 nan 0.000 0.432 31 V N 0.051 119.962 119.914 -0.005 0.000 2.515 31 V HA -0.157 3.962 4.120 -0.000 0.000 0.250 31 V C 2.513 178.604 176.094 -0.004 0.000 1.058 31 V CA 1.627 63.924 62.300 -0.004 0.000 1.064 31 V CB -1.375 30.445 31.823 -0.005 0.000 0.675 31 V HN 0.649 nan 8.190 nan 0.000 0.461 32 G N -0.695 108.102 108.800 -0.004 0.000 2.534 32 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 32 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 32 G C 1.157 176.055 174.900 -0.003 0.000 1.128 32 G CA 0.192 45.289 45.100 -0.004 0.000 0.784 32 G HN 0.581 nan 8.290 nan 0.000 0.542 33 E N -0.067 120.131 120.200 -0.003 0.000 2.403 33 E HA 0.191 4.541 4.350 -0.000 0.000 0.188 33 E C 1.212 177.811 176.600 -0.003 0.000 1.056 33 E CA -0.609 55.790 56.400 -0.003 0.000 0.892 33 E CB 0.334 30.032 29.700 -0.003 0.000 1.049 33 E HN 0.245 nan 8.360 nan 0.000 0.465 34 R N 0.000 120.498 120.500 -0.003 0.000 2.786 34 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 34 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 34 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535