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 3l32_1_B DATA FIRST_RESID 89 DATA SEQUENCE MNLLFQSYLD NVGVQIVRQM RSGERFLKIW SQTVEEIVSY VTVNF 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 89 M HA 0.000 nan 4.480 nan 0.000 0.227 89 M C 0.000 176.381 176.300 0.135 0.000 1.140 89 M CA 0.000 55.364 55.300 0.107 0.000 0.988 89 M CB 0.000 32.668 32.600 0.114 0.000 1.302 90 N N 1.622 120.441 118.700 0.198 0.000 2.511 90 N HA 0.434 5.174 4.740 0.000 0.000 0.249 90 N C -0.262 175.404 175.510 0.260 0.000 0.971 90 N CA -0.152 53.044 53.050 0.244 0.000 0.938 90 N CB 0.781 39.474 38.487 0.343 0.000 1.131 90 N HN 0.564 nan 8.380 nan 0.000 0.505 91 L N 2.551 123.880 121.223 0.177 0.000 2.240 91 L HA -0.042 4.298 4.340 0.000 0.000 0.211 91 L C 1.867 178.841 176.870 0.173 0.000 1.106 91 L CA 0.694 55.621 54.840 0.145 0.000 0.793 91 L CB -0.360 41.756 42.059 0.095 0.000 0.927 91 L HN 0.627 nan 8.230 nan 0.000 0.446 92 L N -3.789 117.556 121.223 0.204 0.000 2.093 92 L HA -0.121 4.219 4.340 0.000 0.000 0.208 92 L C 2.542 179.635 176.870 0.372 0.000 1.085 92 L CA 1.293 56.273 54.840 0.234 0.000 0.755 92 L CB -1.048 41.132 42.059 0.201 0.000 0.904 92 L HN -0.045 nan 8.230 nan 0.000 0.435 93 F N 1.287 121.397 119.950 0.267 0.000 2.146 93 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 93 F C 2.643 178.559 175.800 0.193 0.000 1.096 93 F CA 1.846 60.037 58.000 0.319 0.000 1.275 93 F CB -0.460 38.834 39.000 0.490 0.000 1.008 93 F HN 0.235 nan 8.300 nan 0.000 0.480 94 Q N 0.048 119.923 119.800 0.125 0.000 2.061 94 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 94 Q C 2.515 178.485 176.000 -0.050 0.000 0.984 94 Q CA 2.406 58.183 55.803 -0.042 0.000 0.846 94 Q CB -0.889 27.869 28.738 0.033 0.000 0.902 94 Q HN 0.360 nan 8.270 nan 0.000 0.421 95 S N -1.215 114.509 115.700 0.039 0.000 2.359 95 S HA -0.214 4.256 4.470 0.000 0.000 0.224 95 S C 1.797 176.397 174.600 0.000 0.000 1.035 95 S CA 1.359 59.578 58.200 0.033 0.000 1.018 95 S CB -0.700 62.554 63.200 0.091 0.000 0.876 95 S HN 0.663 nan 8.310 nan 0.000 0.448 96 Y N 1.906 122.145 120.300 -0.102 0.000 2.145 96 Y HA -0.037 4.513 4.550 -0.000 0.000 0.286 96 Y C 1.890 177.640 175.900 -0.251 0.000 1.145 96 Y CA 1.762 59.743 58.100 -0.199 0.000 1.148 96 Y CB -0.608 37.584 38.460 -0.448 0.000 0.981 96 Y HN 0.262 nan 8.280 nan 0.000 0.507 97 L N -0.062 120.854 121.223 -0.513 0.000 2.141 97 L HA -0.195 4.145 4.340 0.000 0.000 0.209 97 L C 2.045 178.716 176.870 -0.331 0.000 1.094 97 L CA 1.298 55.812 54.840 -0.542 0.000 0.763 97 L CB -0.618 41.135 42.059 -0.510 0.000 0.908 97 L HN 0.189 nan 8.230 nan 0.000 0.437 98 D N -0.014 120.248 120.400 -0.230 0.000 2.117 98 D HA -0.205 4.436 4.640 0.000 0.000 0.197 98 D C 1.914 178.126 176.300 -0.146 0.000 0.987 98 D CA 1.296 55.209 54.000 -0.145 0.000 0.829 98 D CB -0.238 40.509 40.800 -0.090 0.000 0.961 98 D HN 0.256 nan 8.370 nan 0.000 0.460 99 N N 0.059 118.654 118.700 -0.175 0.000 2.188 99 N HA -0.114 4.626 4.740 0.000 0.000 0.184 99 N C 1.698 177.094 175.510 -0.189 0.000 1.018 99 N CA 0.566 53.529 53.050 -0.145 0.000 0.858 99 N CB 0.006 38.430 38.487 -0.105 0.000 0.989 99 N HN -0.089 nan 8.380 nan 0.000 0.426 100 V N 0.022 119.731 119.914 -0.340 0.000 2.287 100 V HA -0.182 3.938 4.120 0.000 0.000 0.248 100 V C 2.316 178.348 176.094 -0.103 0.000 1.053 100 V CA 2.083 64.217 62.300 -0.276 0.000 1.027 100 V CB -1.302 30.268 31.823 -0.421 0.000 0.646 100 V HN 0.525 nan 8.190 nan 0.000 0.447 101 G N -0.556 108.189 108.800 -0.091 0.000 2.418 101 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 101 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 101 G C 1.677 176.570 174.900 -0.012 0.000 1.158 101 G CA 1.137 46.226 45.100 -0.019 0.000 0.771 101 G HN 0.383 nan 8.290 nan 0.000 0.545 102 V N 0.513 120.406 119.914 -0.035 0.000 2.407 102 V HA -0.241 3.879 4.120 0.000 0.000 0.248 102 V C 2.891 178.982 176.094 -0.006 0.000 1.055 102 V CA 2.179 64.468 62.300 -0.020 0.000 1.049 102 V CB -0.489 31.318 31.823 -0.027 0.000 0.662 102 V HN 0.444 nan 8.190 nan 0.000 0.455 103 Q N -0.714 119.078 119.800 -0.014 0.000 2.119 103 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 103 Q C 2.266 178.282 176.000 0.027 0.000 0.972 103 Q CA 1.480 57.283 55.803 -0.000 0.000 0.847 103 Q CB -0.166 28.563 28.738 -0.014 0.000 0.903 103 Q HN 0.587 nan 8.270 nan 0.000 0.433 104 I N -0.029 120.572 120.570 0.051 0.000 2.179 104 I HA -0.271 3.899 4.170 0.000 0.000 0.242 104 I C 2.173 178.349 176.117 0.098 0.000 1.088 104 I CA 0.913 62.279 61.300 0.110 0.000 1.357 104 I CB -0.279 37.849 38.000 0.213 0.000 1.051 104 I HN 0.035 nan 8.210 nan 0.000 0.409 105 V N 0.792 120.745 119.914 0.066 0.000 2.343 105 V HA -0.276 3.844 4.120 0.000 0.000 0.247 105 V C 2.559 178.675 176.094 0.037 0.000 1.051 105 V CA 1.792 64.120 62.300 0.046 0.000 1.036 105 V CB -0.808 31.027 31.823 0.020 0.000 0.654 105 V HN 0.372 nan 8.190 nan 0.000 0.451 106 R N -0.350 120.167 120.500 0.029 0.000 2.091 106 R HA -0.206 4.134 4.340 0.000 0.000 0.238 106 R C 2.416 178.732 176.300 0.028 0.000 1.136 106 R CA 1.767 57.881 56.100 0.023 0.000 0.959 106 R CB -0.308 30.002 30.300 0.016 0.000 0.856 106 R HN 0.627 nan 8.270 nan 0.000 0.437 107 Q N -0.102 119.720 119.800 0.036 0.000 2.083 107 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 107 Q C 2.198 178.223 176.000 0.043 0.000 0.969 107 Q CA 1.285 57.109 55.803 0.035 0.000 0.838 107 Q CB -0.005 28.754 28.738 0.035 0.000 0.900 107 Q HN 0.337 nan 8.270 nan 0.000 0.436 108 M N 0.006 119.643 119.600 0.062 0.000 2.117 108 M HA -0.189 4.291 4.480 0.000 0.000 0.262 108 M C 2.106 178.431 176.300 0.043 0.000 1.065 108 M CA 1.502 56.842 55.300 0.067 0.000 1.114 108 M CB -0.246 32.408 32.600 0.089 0.000 1.361 108 M HN 0.072 nan 8.290 nan 0.000 0.408 109 R N -0.331 120.189 120.500 0.033 0.000 2.127 109 R HA -0.093 4.247 4.340 0.000 0.000 0.238 109 R C 2.179 178.491 176.300 0.019 0.000 1.134 109 R CA 1.473 57.587 56.100 0.022 0.000 0.975 109 R CB -0.369 29.941 30.300 0.017 0.000 0.865 109 R HN 0.231 nan 8.270 nan 0.000 0.447 110 S N -1.028 114.685 115.700 0.021 0.000 2.507 110 S HA 0.029 4.499 4.470 0.000 0.000 0.235 110 S C 1.203 175.814 174.600 0.018 0.000 0.988 110 S CA 0.955 59.166 58.200 0.018 0.000 0.944 110 S CB 0.356 63.566 63.200 0.017 0.000 0.762 110 S HN 0.711 nan 8.310 nan 0.000 0.526 111 G N 1.196 110.009 108.800 0.022 0.000 2.157 111 G HA2 -0.221 3.740 3.960 0.000 0.000 0.239 111 G HA3 -0.221 3.740 3.960 0.000 0.000 0.239 111 G C -0.131 174.784 174.900 0.025 0.000 0.982 111 G CA 0.160 45.273 45.100 0.022 0.000 0.650 111 G HN 0.464 nan 8.290 nan 0.000 0.527 112 E N 0.177 120.394 120.200 0.028 0.000 2.343 112 E HA 0.669 5.019 4.350 0.000 0.000 0.269 112 E C 0.648 177.274 176.600 0.043 0.000 1.047 112 E CA -0.796 55.620 56.400 0.027 0.000 0.874 112 E CB 0.500 30.210 29.700 0.018 0.000 1.033 112 E HN 0.255 nan 8.360 nan 0.000 0.409 113 R N 3.185 123.710 120.500 0.041 0.000 2.410 113 R HA 0.182 4.522 4.340 0.000 0.000 0.288 113 R C 0.606 176.953 176.300 0.079 0.000 1.051 113 R CA -0.229 55.912 56.100 0.068 0.000 1.021 113 R CB -0.087 30.245 30.300 0.053 0.000 1.032 113 R HN 0.739 nan 8.270 nan 0.000 0.481 114 F N 3.561 123.528 119.950 0.028 0.000 2.087 114 F HA -0.282 4.246 4.527 0.000 0.000 0.299 114 F C 1.182 177.035 175.800 0.088 0.000 1.100 114 F CA 1.668 59.694 58.000 0.044 0.000 1.226 114 F CB -0.135 38.861 39.000 -0.007 0.000 0.983 114 F HN 0.483 nan 8.300 nan 0.000 0.479 115 L N 0.886 122.065 121.223 -0.073 0.000 2.079 115 L HA -0.224 4.116 4.340 0.000 0.000 0.210 115 L C 2.455 179.261 176.870 -0.107 0.000 1.081 115 L CA 2.086 56.858 54.840 -0.113 0.000 0.752 115 L CB -1.527 40.568 42.059 0.061 0.000 0.896 115 L HN 0.303 nan 8.230 nan 0.000 0.433 116 K N -0.348 120.010 120.400 -0.069 0.000 2.103 116 K HA -0.104 4.216 4.320 0.000 0.000 0.204 116 K C 2.126 178.678 176.600 -0.079 0.000 1.052 116 K CA 1.042 57.298 56.287 -0.051 0.000 0.945 116 K CB -0.077 32.409 32.500 -0.023 0.000 0.722 116 K HN 0.220 nan 8.250 nan 0.000 0.443 117 I N 0.160 120.664 120.570 -0.111 0.000 2.286 117 I HA -0.273 3.897 4.170 0.000 0.000 0.248 117 I C 2.249 178.287 176.117 -0.133 0.000 1.115 117 I CA 1.077 62.316 61.300 -0.101 0.000 1.392 117 I CB -0.294 37.668 38.000 -0.064 0.000 1.065 117 I HN 0.442 nan 8.210 nan 0.000 0.418 118 W N 1.939 122.946 121.300 -0.488 0.000 2.363 118 W HA -0.257 4.403 4.660 0.000 0.000 0.296 118 W C 2.739 179.140 176.519 -0.197 0.000 1.212 118 W CA 1.830 58.913 57.345 -0.437 0.000 1.260 118 W CB -0.073 28.971 29.460 -0.694 0.000 1.131 118 W HN 0.306 nan 8.180 nan 0.000 0.530 119 S N 0.403 116.015 115.700 -0.148 0.000 2.383 119 S HA -0.352 4.118 4.470 0.000 0.000 0.229 119 S C 1.628 176.097 174.600 -0.217 0.000 1.030 119 S CA 1.732 59.824 58.200 -0.181 0.000 1.002 119 S CB -0.891 62.265 63.200 -0.073 0.000 0.829 119 S HN 0.342 nan 8.310 nan 0.000 0.467 120 Q N 1.730 121.427 119.800 -0.172 0.000 2.079 120 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 120 Q C 2.083 177.966 176.000 -0.194 0.000 0.974 120 Q CA 2.306 58.027 55.803 -0.137 0.000 0.840 120 Q CB -1.240 27.447 28.738 -0.086 0.000 0.898 120 Q HN 0.604 nan 8.270 nan 0.000 0.430 121 T N -0.286 114.086 114.554 -0.302 0.000 2.821 121 T HA -0.073 4.277 4.350 0.000 0.000 0.267 121 T C 1.770 176.177 174.700 -0.489 0.000 1.046 121 T CA 1.191 63.071 62.100 -0.368 0.000 1.139 121 T CB -0.295 68.302 68.868 -0.453 0.000 0.871 121 T HN 0.096 nan 8.240 nan 0.000 0.454 122 V N 1.584 121.075 119.914 -0.706 0.000 2.287 122 V HA -0.171 3.949 4.120 0.000 0.000 0.248 122 V C 2.629 178.585 176.094 -0.230 0.000 1.053 122 V CA 1.737 63.713 62.300 -0.538 0.000 1.027 122 V CB -0.485 31.032 31.823 -0.511 0.000 0.646 122 V HN 0.537 nan 8.190 nan 0.000 0.447 123 E N -0.058 120.035 120.200 -0.177 0.000 2.110 123 E HA -0.249 4.101 4.350 0.000 0.000 0.193 123 E C 2.166 178.750 176.600 -0.027 0.000 0.988 123 E CA 1.511 57.862 56.400 -0.081 0.000 0.804 123 E CB 0.007 29.666 29.700 -0.068 0.000 0.745 123 E HN 0.723 nan 8.360 nan 0.000 0.458 124 E N 0.269 120.456 120.200 -0.022 0.000 2.047 124 E HA -0.157 4.193 4.350 0.000 0.000 0.191 124 E C 2.267 178.969 176.600 0.170 0.000 0.987 124 E CA 1.115 57.563 56.400 0.080 0.000 0.799 124 E CB -0.055 29.702 29.700 0.094 0.000 0.752 124 E HN 0.338 nan 8.360 nan 0.000 0.449 125 I N 0.646 121.302 120.570 0.143 0.000 2.252 125 I HA -0.231 3.939 4.170 0.000 0.000 0.245 125 I C 2.330 178.575 176.117 0.214 0.000 1.102 125 I CA 0.675 62.139 61.300 0.274 0.000 1.385 125 I CB -0.133 37.975 38.000 0.180 0.000 1.064 125 I HN -0.011 nan 8.210 nan 0.000 0.414 126 V N 0.147 120.117 119.914 0.093 0.000 2.407 126 V HA -0.265 3.855 4.120 0.000 0.000 0.248 126 V C 2.511 178.643 176.094 0.063 0.000 1.055 126 V CA 2.065 64.403 62.300 0.064 0.000 1.049 126 V CB -0.479 31.354 31.823 0.016 0.000 0.662 126 V HN 0.375 nan 8.190 nan 0.000 0.455 127 S N -1.386 114.354 115.700 0.065 0.000 2.368 127 S HA -0.207 4.263 4.470 0.000 0.000 0.224 127 S C 1.818 176.445 174.600 0.045 0.000 1.029 127 S CA 1.676 59.901 58.200 0.041 0.000 0.988 127 S CB -0.442 62.780 63.200 0.037 0.000 0.838 127 S HN 0.704 nan 8.310 nan 0.000 0.462 128 Y N 2.207 122.481 120.300 -0.043 0.000 2.128 128 Y HA -0.210 4.341 4.550 0.000 0.000 0.284 128 Y C 2.203 178.074 175.900 -0.050 0.000 1.154 128 Y CA 1.462 59.485 58.100 -0.128 0.000 1.149 128 Y CB -0.361 37.868 38.460 -0.385 0.000 0.976 128 Y HN 0.025 nan 8.280 nan 0.000 0.505 129 V N -0.657 119.385 119.914 0.214 0.000 2.427 129 V HA -0.280 3.840 4.120 0.000 0.000 0.248 129 V C 2.232 178.367 176.094 0.069 0.000 1.051 129 V CA 2.280 64.659 62.300 0.132 0.000 1.048 129 V CB -0.973 30.798 31.823 -0.087 0.000 0.666 129 V HN 0.474 nan 8.190 nan 0.000 0.456 130 T N -0.002 114.560 114.554 0.014 0.000 2.720 130 T HA -0.168 4.182 4.350 0.000 0.000 0.268 130 T C 1.903 176.581 174.700 -0.037 0.000 1.037 130 T CA 1.712 63.806 62.100 -0.009 0.000 1.144 130 T CB -0.158 68.703 68.868 -0.013 0.000 0.864 130 T HN 0.290 nan 8.240 nan 0.000 0.444 131 V N 1.622 121.484 119.914 -0.088 0.000 2.407 131 V HA -0.067 4.053 4.120 0.000 0.000 0.245 131 V C 1.876 177.850 176.094 -0.200 0.000 1.041 131 V CA 1.611 63.825 62.300 -0.144 0.000 1.040 131 V CB -0.492 31.220 31.823 -0.186 0.000 0.671 131 V HN 0.501 nan 8.190 nan 0.000 0.455 132 N N -1.791 116.738 118.700 -0.285 0.000 2.392 132 N HA 0.189 4.929 4.740 0.000 0.000 0.177 132 N C -0.054 175.183 175.510 -0.455 0.000 1.066 132 N CA 0.212 52.997 53.050 -0.442 0.000 0.895 132 N CB 0.341 38.373 38.487 -0.759 0.000 0.988 132 N HN 0.347 nan 8.380 nan 0.000 0.457 133 F N 0.000 119.825 119.950 -0.208 0.000 2.286 133 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 133 F CA 0.000 57.907 58.000 -0.155 0.000 1.383 133 F CB 0.000 38.893 39.000 -0.179 0.000 1.145 133 F HN 0.000 nan 8.300 nan 0.000 0.574