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 3im4_1_B DATA FIRST_RESID 12 DATA SEQUENCE SLRECELYVQ KHNIQALLKD SIVQLCTARP ERPMAFLREY FEKLEKEEA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.600 174.600 0.000 0.000 1.055 12 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 12 S CB 0.000 63.203 63.200 0.005 0.000 0.593 13 L N 1.399 122.624 121.223 0.004 0.000 2.072 13 L HA 0.330 4.670 4.340 -0.001 0.000 0.205 13 L C 2.752 179.632 176.870 0.018 0.000 1.079 13 L CA 1.961 56.806 54.840 0.007 0.000 0.752 13 L CB -0.720 41.343 42.059 0.007 0.000 0.906 13 L HN 0.872 nan 8.230 nan 0.000 0.436 14 R N -0.458 120.054 120.500 0.020 0.000 2.096 14 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 14 R C 2.105 178.429 176.300 0.041 0.000 1.127 14 R CA 1.697 57.813 56.100 0.028 0.000 0.968 14 R CB -0.115 30.198 30.300 0.023 0.000 0.861 14 R HN 0.482 nan 8.270 nan 0.000 0.440 15 E N -0.500 119.722 120.200 0.038 0.000 2.204 15 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 15 E C 2.105 178.753 176.600 0.080 0.000 0.989 15 E CA 1.111 57.545 56.400 0.056 0.000 0.824 15 E CB -0.116 29.605 29.700 0.035 0.000 0.756 15 E HN 0.447 nan 8.360 nan 0.000 0.477 16 C N 1.232 120.563 119.300 0.050 0.000 2.476 16 C HA -0.064 4.396 4.460 -0.001 0.000 0.278 16 C C 2.331 177.381 174.990 0.101 0.000 1.274 16 C CA 0.753 59.803 59.018 0.053 0.000 1.713 16 C CB -0.604 27.141 27.740 0.009 0.000 2.039 16 C HN 0.374 nan 8.230 nan 0.000 0.484 17 E N 0.486 120.729 120.200 0.072 0.000 2.070 17 E HA -0.264 4.086 4.350 -0.001 0.000 0.197 17 E C 1.999 178.654 176.600 0.091 0.000 1.004 17 E CA 1.625 58.068 56.400 0.072 0.000 0.805 17 E CB -0.448 29.281 29.700 0.047 0.000 0.744 17 E HN 0.629 nan 8.360 nan 0.000 0.451 18 L N 0.541 121.820 121.223 0.094 0.000 1.989 18 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 18 L C 2.297 179.248 176.870 0.136 0.000 1.071 18 L CA 1.871 56.767 54.840 0.095 0.000 0.749 18 L CB -0.916 41.195 42.059 0.086 0.000 0.890 18 L HN 0.159 nan 8.230 nan 0.000 0.431 19 Y N -0.621 119.718 120.300 0.064 0.000 2.114 19 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 19 Y C 2.394 178.361 175.900 0.113 0.000 1.165 19 Y CA 2.529 60.684 58.100 0.092 0.000 1.148 19 Y CB -0.484 37.966 38.460 -0.016 0.000 0.972 19 Y HN 0.050 nan 8.280 nan 0.000 0.504 20 V N 0.672 120.755 119.914 0.281 0.000 2.332 20 V HA -0.378 3.741 4.120 -0.001 0.000 0.248 20 V C 2.373 178.515 176.094 0.080 0.000 1.055 20 V CA 2.418 64.829 62.300 0.185 0.000 1.038 20 V CB -0.789 31.122 31.823 0.145 0.000 0.651 20 V HN 0.562 nan 8.190 nan 0.000 0.450 21 Q N -0.477 119.359 119.800 0.059 0.000 2.020 21 Q HA -0.171 4.169 4.340 -0.001 0.000 0.198 21 Q C 2.438 178.429 176.000 -0.015 0.000 0.974 21 Q CA 1.247 57.064 55.803 0.025 0.000 0.829 21 Q CB -0.087 28.666 28.738 0.024 0.000 0.894 21 Q HN 0.413 nan 8.270 nan 0.000 0.433 22 K N -0.097 120.285 120.400 -0.030 0.000 2.103 22 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 22 K C 1.400 177.848 176.600 -0.254 0.000 1.048 22 K CA 1.206 57.421 56.287 -0.121 0.000 0.930 22 K CB -0.113 32.330 32.500 -0.096 0.000 0.716 22 K HN 0.500 nan 8.250 nan 0.000 0.444 23 H N -0.424 118.480 119.070 -0.277 0.000 2.520 23 H HA 0.039 4.595 4.556 -0.001 0.000 0.284 23 H C 0.231 175.485 175.328 -0.123 0.000 1.037 23 H CA -0.188 55.694 56.048 -0.277 0.000 1.168 23 H CB 0.316 29.737 29.762 -0.569 0.000 1.497 23 H HN 0.186 nan 8.280 nan 0.000 0.547 24 N N 1.017 119.718 118.700 0.001 0.000 2.741 24 N HA -0.189 4.550 4.740 -0.001 0.000 0.251 24 N C 1.078 176.630 175.510 0.069 0.000 1.112 24 N CA 0.310 53.377 53.050 0.027 0.000 0.750 24 N CB -1.287 37.211 38.487 0.018 0.000 1.119 24 N HN 0.267 nan 8.380 nan 0.000 0.561 25 I N 0.463 121.084 120.570 0.085 0.000 2.194 25 I HA -0.286 3.883 4.170 -0.001 0.000 0.246 25 I C 2.377 178.557 176.117 0.105 0.000 1.093 25 I CA 1.815 63.185 61.300 0.115 0.000 1.355 25 I CB -1.070 37.016 38.000 0.144 0.000 1.046 25 I HN 0.558 nan 8.210 nan 0.000 0.413 26 Q N 0.613 120.462 119.800 0.082 0.000 2.020 26 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 26 Q C 2.348 178.392 176.000 0.074 0.000 0.982 26 Q CA 2.321 58.167 55.803 0.071 0.000 0.838 26 Q CB -0.054 28.716 28.738 0.053 0.000 0.899 26 Q HN 0.489 nan 8.270 nan 0.000 0.423 27 A N 1.060 123.922 122.820 0.070 0.000 1.933 27 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 27 A C 2.059 179.705 177.584 0.103 0.000 1.175 27 A CA 1.341 53.420 52.037 0.071 0.000 0.628 27 A CB -0.895 18.140 19.000 0.057 0.000 0.814 27 A HN 0.590 nan 8.150 nan 0.000 0.444 28 L N -0.480 120.823 121.223 0.134 0.000 1.989 28 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 28 L C 2.446 179.469 176.870 0.256 0.000 1.071 28 L CA 1.783 56.751 54.840 0.212 0.000 0.749 28 L CB -0.304 41.895 42.059 0.233 0.000 0.890 28 L HN 0.428 nan 8.230 nan 0.000 0.431 29 L N 0.065 121.417 121.223 0.214 0.000 2.017 29 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 29 L C 2.819 179.751 176.870 0.105 0.000 1.073 29 L CA 1.744 56.705 54.840 0.203 0.000 0.745 29 L CB -0.765 41.376 42.059 0.138 0.000 0.894 29 L HN 0.381 nan 8.230 nan 0.000 0.432 30 K N 0.372 120.817 120.400 0.075 0.000 2.044 30 K HA -0.256 4.063 4.320 -0.001 0.000 0.210 30 K C 1.579 178.185 176.600 0.010 0.000 1.049 30 K CA 2.194 58.503 56.287 0.036 0.000 0.927 30 K CB -0.171 32.352 32.500 0.038 0.000 0.713 30 K HN 0.271 nan 8.250 nan 0.000 0.443 31 D N 0.394 120.815 120.400 0.036 0.000 2.149 31 D HA -0.141 4.499 4.640 -0.001 0.000 0.198 31 D C 2.044 178.272 176.300 -0.120 0.000 0.990 31 D CA 1.713 55.729 54.000 0.028 0.000 0.839 31 D CB -0.250 40.622 40.800 0.119 0.000 0.948 31 D HN 0.426 nan 8.370 nan 0.000 0.460 32 S N 0.098 115.621 115.700 -0.295 0.000 2.406 32 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 32 S C 1.956 176.317 174.600 -0.399 0.000 1.020 32 S CA 0.419 58.092 58.200 -0.879 0.000 0.965 32 S CB -0.174 62.509 63.200 -0.862 0.000 0.798 32 S HN 0.087 nan 8.310 nan 0.000 0.488 33 I N 1.590 122.059 120.570 -0.169 0.000 2.406 33 I HA 0.011 4.181 4.170 -0.001 0.000 0.249 33 I C 2.523 178.584 176.117 -0.093 0.000 1.122 33 I CA 0.488 61.730 61.300 -0.097 0.000 1.431 33 I CB -1.523 36.451 38.000 -0.042 0.000 1.087 33 I HN 0.218 nan 8.210 nan 0.000 0.424 34 V N 0.991 120.861 119.914 -0.073 0.000 2.287 34 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 34 V C 2.727 178.792 176.094 -0.048 0.000 1.053 34 V CA 1.644 63.916 62.300 -0.047 0.000 1.027 34 V CB -0.598 31.215 31.823 -0.018 0.000 0.646 34 V HN 0.417 nan 8.190 nan 0.000 0.447 35 Q N -0.858 118.918 119.800 -0.042 0.000 2.084 35 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 35 Q C 2.226 178.178 176.000 -0.080 0.000 0.978 35 Q CA 1.577 57.406 55.803 0.043 0.000 0.844 35 Q CB -0.751 28.094 28.738 0.179 0.000 0.898 35 Q HN 0.568 nan 8.270 nan 0.000 0.426 36 L N 0.143 121.260 121.223 -0.176 0.000 2.079 36 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 36 L C 2.199 178.868 176.870 -0.336 0.000 1.081 36 L CA 1.617 56.196 54.840 -0.436 0.000 0.752 36 L CB -0.547 41.367 42.059 -0.242 0.000 0.896 36 L HN 0.185 nan 8.230 nan 0.000 0.433 37 C N -1.322 117.868 119.300 -0.184 0.000 2.448 37 C HA -0.043 4.416 4.460 -0.001 0.000 0.280 37 C C 2.540 177.461 174.990 -0.116 0.000 1.398 37 C CA 1.174 60.114 59.018 -0.130 0.000 1.774 37 C CB -1.137 26.554 27.740 -0.081 0.000 1.888 37 C HN 0.621 nan 8.230 nan 0.000 0.519 38 T N 0.519 115.005 114.554 -0.113 0.000 2.852 38 T HA 0.019 4.369 4.350 -0.001 0.000 0.256 38 T C 2.142 176.783 174.700 -0.099 0.000 1.038 38 T CA 1.368 63.424 62.100 -0.073 0.000 1.141 38 T CB -0.222 68.630 68.868 -0.025 0.000 0.869 38 T HN 0.562 nan 8.240 nan 0.000 0.439 39 A N 1.249 123.959 122.820 -0.184 0.000 1.897 39 A HA 0.062 4.381 4.320 -0.001 0.000 0.215 39 A C 1.016 178.470 177.584 -0.216 0.000 1.181 39 A CA 0.568 52.478 52.037 -0.212 0.000 0.620 39 A CB -0.368 18.375 19.000 -0.428 0.000 0.821 39 A HN 0.523 nan 8.150 nan 0.000 0.443 40 R N -0.908 119.429 120.500 -0.271 0.000 3.092 40 R HA -0.126 4.214 4.340 -0.001 0.000 0.245 40 R C -2.415 173.785 176.300 -0.166 0.000 0.881 40 R CA 0.349 56.331 56.100 -0.198 0.000 0.614 40 R CB -1.911 28.318 30.300 -0.118 0.000 1.128 40 R HN 0.452 nan 8.270 nan 0.000 0.483 41 P HA 0.008 nan 4.420 nan 0.000 0.274 41 P C 0.519 177.785 177.300 -0.056 0.000 1.237 41 P CA -0.260 62.774 63.100 -0.110 0.000 0.793 41 P CB 0.490 32.133 31.700 -0.095 0.000 0.977 42 E N 0.801 120.991 120.200 -0.016 0.000 2.347 42 E HA -0.074 4.276 4.350 -0.001 0.000 0.196 42 E C 0.141 176.747 176.600 0.010 0.000 1.008 42 E CA 0.648 57.045 56.400 -0.005 0.000 0.852 42 E CB -0.136 29.566 29.700 0.004 0.000 0.783 42 E HN 0.257 nan 8.360 nan 0.000 0.505 43 R N 1.103 121.621 120.500 0.030 0.000 2.587 43 R HA 0.203 4.543 4.340 -0.001 0.000 0.283 43 R C -2.238 174.111 176.300 0.082 0.000 1.472 43 R CA -1.808 54.324 56.100 0.053 0.000 1.578 43 R CB 0.931 31.272 30.300 0.068 0.000 1.130 43 R HN 0.049 nan 8.270 nan 0.000 0.602 44 P HA -0.165 nan 4.420 nan 0.000 0.216 44 P C 1.399 178.786 177.300 0.144 0.000 1.153 44 P CA 1.240 64.381 63.100 0.068 0.000 0.858 44 P CB 0.215 31.930 31.700 0.025 0.000 0.789 45 M N -0.810 118.856 119.600 0.110 0.000 2.086 45 M HA -0.086 4.394 4.480 -0.001 0.000 0.261 45 M C 2.197 178.580 176.300 0.139 0.000 1.067 45 M CA 1.957 57.327 55.300 0.116 0.000 1.116 45 M CB -2.179 30.467 32.600 0.077 0.000 1.348 45 M HN -0.099 nan 8.290 nan 0.000 0.407 46 A N -0.553 122.345 122.820 0.129 0.000 1.940 46 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 46 A C 2.195 179.869 177.584 0.151 0.000 1.176 46 A CA 1.494 53.603 52.037 0.119 0.000 0.631 46 A CB -1.067 17.994 19.000 0.101 0.000 0.814 46 A HN 0.452 nan 8.150 nan 0.000 0.446 47 F N 0.285 120.267 119.950 0.053 0.000 2.128 47 F HA -0.059 4.468 4.527 -0.000 0.000 0.295 47 F C 1.915 177.770 175.800 0.091 0.000 1.100 47 F CA 1.606 59.639 58.000 0.055 0.000 1.260 47 F CB -0.189 38.828 39.000 0.027 0.000 1.009 47 F HN 0.129 nan 8.300 nan 0.000 0.476 48 L N 0.162 121.576 121.223 0.318 0.000 2.046 48 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 48 L C 2.770 179.821 176.870 0.303 0.000 1.077 48 L CA 1.211 56.224 54.840 0.289 0.000 0.747 48 L CB -0.814 41.447 42.059 0.336 0.000 0.896 48 L HN 0.113 nan 8.230 nan 0.000 0.432 49 R N 1.130 121.761 120.500 0.217 0.000 2.115 49 R HA -0.236 4.103 4.340 -0.001 0.000 0.239 49 R C 1.982 178.340 176.300 0.097 0.000 1.133 49 R CA 2.278 58.479 56.100 0.168 0.000 0.935 49 R CB -0.490 29.873 30.300 0.104 0.000 0.853 49 R HN 0.463 nan 8.270 nan 0.000 0.433 50 E N -0.936 119.261 120.200 -0.005 0.000 2.077 50 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 50 E C 1.902 178.400 176.600 -0.170 0.000 0.989 50 E CA 1.507 57.847 56.400 -0.099 0.000 0.800 50 E CB -0.413 29.189 29.700 -0.165 0.000 0.746 50 E HN 0.418 nan 8.360 nan 0.000 0.452 51 Y N 0.343 120.407 120.300 -0.395 0.000 2.081 51 Y HA -0.293 4.257 4.550 0.001 0.000 0.280 51 Y C 1.785 177.457 175.900 -0.380 0.000 1.163 51 Y CA 1.764 59.573 58.100 -0.485 0.000 1.135 51 Y CB -0.244 37.845 38.460 -0.618 0.000 0.970 51 Y HN -0.038 nan 8.280 nan 0.000 0.498 52 F N 0.364 120.346 119.950 0.054 0.000 2.293 52 F HA -0.035 4.491 4.527 -0.002 0.000 0.297 52 F C 2.471 178.229 175.800 -0.069 0.000 1.089 52 F CA 1.416 59.416 58.000 0.001 0.000 1.377 52 F CB -0.749 38.317 39.000 0.110 0.000 1.051 52 F HN 0.140 nan 8.300 nan 0.000 0.511 53 E N 0.946 121.197 120.200 0.085 0.000 2.097 53 E HA -0.301 4.048 4.350 -0.001 0.000 0.196 53 E C 2.341 178.911 176.600 -0.050 0.000 1.000 53 E CA 1.696 58.106 56.400 0.017 0.000 0.804 53 E CB -0.115 29.584 29.700 -0.003 0.000 0.740 53 E HN 0.329 nan 8.360 nan 0.000 0.454 54 K N 0.258 120.575 120.400 -0.138 0.000 2.025 54 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 54 K C 2.271 178.769 176.600 -0.170 0.000 1.049 54 K CA 1.303 57.485 56.287 -0.176 0.000 0.933 54 K CB -0.125 32.218 32.500 -0.261 0.000 0.714 54 K HN 0.217 nan 8.250 nan 0.000 0.438 55 L N 0.870 121.956 121.223 -0.228 0.000 2.093 55 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 55 L C 2.648 179.504 176.870 -0.023 0.000 1.085 55 L CA 1.351 56.106 54.840 -0.142 0.000 0.755 55 L CB -0.465 41.502 42.059 -0.153 0.000 0.904 55 L HN 0.419 nan 8.230 nan 0.000 0.435 56 E N 1.018 121.229 120.200 0.019 0.000 2.058 56 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 56 E C 2.069 178.673 176.600 0.007 0.000 0.997 56 E CA 1.513 57.934 56.400 0.035 0.000 0.801 56 E CB 0.054 29.783 29.700 0.049 0.000 0.746 56 E HN 0.354 nan 8.360 nan 0.000 0.450 57 K N 0.135 120.526 120.400 -0.014 0.000 2.281 57 K HA -0.166 4.154 4.320 -0.001 0.000 0.203 57 K C 1.756 178.345 176.600 -0.018 0.000 1.046 57 K CA 1.581 57.857 56.287 -0.018 0.000 0.938 57 K CB -0.043 32.440 32.500 -0.029 0.000 0.737 57 K HN 0.424 nan 8.250 nan 0.000 0.458 58 E N -0.162 120.024 120.200 -0.023 0.000 2.481 58 E HA -0.048 4.302 4.350 -0.001 0.000 0.198 58 E C 1.332 177.929 176.600 -0.006 0.000 1.027 58 E CA 0.085 56.473 56.400 -0.020 0.000 0.900 58 E CB 0.350 30.031 29.700 -0.032 0.000 0.993 58 E HN 0.313 nan 8.360 nan 0.000 0.482 59 E N 1.339 121.541 120.200 0.005 0.000 2.122 59 E HA 0.047 4.396 4.350 -0.001 0.000 0.190 59 E C 0.592 177.201 176.600 0.015 0.000 0.977 59 E CA 0.637 57.048 56.400 0.018 0.000 0.820 59 E CB 0.320 30.041 29.700 0.035 0.000 0.770 59 E HN 0.280 nan 8.360 nan 0.000 0.462 60 A N 0.000 122.826 122.820 0.011 0.000 2.254 60 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 60 A CA 0.000 52.042 52.037 0.009 0.000 0.836 60 A CB 0.000 19.006 19.000 0.010 0.000 0.831 60 A HN 0.000 nan 8.150 nan 0.000 0.486