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 3g36_1_C DATA FIRST_RESID 46 DATA SEQUENCE VDLQSLPTRA YLDQTVVPIL LQGXAVLAKE RPPNPIEFLA SYLLKNKAQF DATA SEQUENCE E 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 46 V HA 0.000 nan 4.120 nan 0.000 0.244 46 V C 0.000 176.116 176.094 0.036 0.000 1.182 46 V CA 0.000 62.317 62.300 0.028 0.000 1.235 46 V CB 0.000 31.836 31.823 0.022 0.000 1.184 47 D N 1.640 122.062 120.400 0.036 0.000 2.470 47 D HA 0.270 4.913 4.640 0.006 0.000 0.226 47 D C 1.152 177.487 176.300 0.058 0.000 1.196 47 D CA 0.227 54.252 54.000 0.040 0.000 0.979 47 D CB 0.325 41.143 40.800 0.030 0.000 1.059 47 D HN 0.344 nan 8.370 nan 0.000 0.515 48 L N 2.274 123.546 121.223 0.082 0.000 2.191 48 L HA -0.188 4.156 4.340 0.006 0.000 0.212 48 L C 2.188 179.133 176.870 0.125 0.000 1.103 48 L CA 0.921 55.847 54.840 0.143 0.000 0.769 48 L CB -0.230 41.953 42.059 0.207 0.000 0.908 48 L HN 0.451 nan 8.230 nan 0.000 0.438 49 Q N -0.356 119.482 119.800 0.063 0.000 2.291 49 Q HA -0.162 4.181 4.340 0.006 0.000 0.206 49 Q C 2.230 178.238 176.000 0.013 0.000 0.976 49 Q CA 1.669 57.482 55.803 0.017 0.000 0.875 49 Q CB -0.138 28.604 28.738 0.007 0.000 0.927 49 Q HN 0.595 nan 8.270 nan 0.000 0.450 50 S N -0.306 115.412 115.700 0.031 0.000 2.603 50 S HA 0.084 4.557 4.470 0.006 0.000 0.220 50 S C 0.631 175.253 174.600 0.036 0.000 0.967 50 S CA -0.143 58.072 58.200 0.026 0.000 0.920 50 S CB -0.022 63.194 63.200 0.025 0.000 0.773 50 S HN 0.151 nan 8.310 nan 0.000 0.529 51 L N 2.594 123.855 121.223 0.062 0.000 2.257 51 L HA 0.507 4.850 4.340 0.006 0.000 0.290 51 L C -2.446 174.469 176.870 0.075 0.000 1.044 51 L CA -2.333 52.559 54.840 0.087 0.000 0.810 51 L CB 0.847 42.993 42.059 0.145 0.000 1.193 51 L HN 0.017 nan 8.230 nan 0.000 0.425 52 P HA 0.140 nan 4.420 nan 0.000 0.273 52 P C 0.922 178.267 177.300 0.075 0.000 1.250 52 P CA -0.413 62.708 63.100 0.034 0.000 0.793 52 P CB 0.523 32.238 31.700 0.025 0.000 1.011 53 T N 0.138 114.721 114.554 0.048 0.000 2.602 53 T HA -0.287 4.066 4.350 0.006 0.000 0.264 53 T C 1.698 176.477 174.700 0.132 0.000 1.085 53 T CA 1.916 64.069 62.100 0.087 0.000 1.164 53 T CB -0.547 68.348 68.868 0.045 0.000 0.860 53 T HN 0.438 nan 8.240 nan 0.000 0.442 54 R N 0.653 121.201 120.500 0.080 0.000 2.066 54 R HA 0.085 4.429 4.340 0.006 0.000 0.232 54 R C 2.905 179.244 176.300 0.064 0.000 1.131 54 R CA 1.236 57.373 56.100 0.062 0.000 0.955 54 R CB -0.551 29.772 30.300 0.037 0.000 0.851 54 R HN 0.417 nan 8.270 nan 0.000 0.432 55 A N 0.505 123.369 122.820 0.072 0.000 1.908 55 A HA -0.238 4.085 4.320 0.006 0.000 0.218 55 A C 2.009 179.641 177.584 0.081 0.000 1.181 55 A CA 1.361 53.437 52.037 0.065 0.000 0.627 55 A CB -0.776 18.262 19.000 0.065 0.000 0.818 55 A HN 0.483 nan 8.150 nan 0.000 0.445 56 Y N 0.482 120.784 120.300 0.003 0.000 2.128 56 Y HA -0.190 4.361 4.550 0.000 0.000 0.284 56 Y C 1.959 177.859 175.900 -0.000 0.000 1.154 56 Y CA 1.995 60.097 58.100 0.003 0.000 1.149 56 Y CB -0.353 38.108 38.460 0.002 0.000 0.976 56 Y HN 0.217 nan 8.280 nan 0.000 0.505 57 L N -0.202 121.008 121.223 -0.021 0.000 2.056 57 L HA -0.219 4.124 4.340 0.006 0.000 0.207 57 L C 2.135 178.925 176.870 -0.134 0.000 1.078 57 L CA 1.484 56.256 54.840 -0.113 0.000 0.749 57 L CB -0.622 41.446 42.059 0.015 0.000 0.901 57 L HN 0.191 nan 8.230 nan 0.000 0.433 58 D N -0.493 119.867 120.400 -0.067 0.000 2.178 58 D HA -0.230 4.413 4.640 0.006 0.000 0.201 58 D C 2.166 178.423 176.300 -0.072 0.000 0.980 58 D CA 1.179 55.148 54.000 -0.052 0.000 0.842 58 D CB 0.043 40.834 40.800 -0.016 0.000 0.948 58 D HN 0.266 nan 8.370 nan 0.000 0.472 59 Q N 0.037 119.776 119.800 -0.101 0.000 2.212 59 Q HA -0.052 4.291 4.340 0.006 0.000 0.199 59 Q C 1.927 177.847 176.000 -0.133 0.000 0.950 59 Q CA 1.790 57.541 55.803 -0.087 0.000 0.863 59 Q CB -0.115 28.586 28.738 -0.061 0.000 0.944 59 Q HN 0.346 nan 8.270 nan 0.000 0.465 60 T N -3.126 111.272 114.554 -0.260 0.000 2.953 60 T HA 0.031 4.384 4.350 0.006 0.000 0.247 60 T C 1.507 176.075 174.700 -0.220 0.000 1.029 60 T CA 0.979 62.910 62.100 -0.281 0.000 1.144 60 T CB -0.251 68.305 68.868 -0.521 0.000 0.870 60 T HN 0.158 nan 8.240 nan 0.000 0.446 61 V N -1.265 118.517 119.914 -0.221 0.000 3.539 61 V HA 0.408 4.532 4.120 0.006 0.000 0.262 61 V C 2.267 178.250 176.094 -0.186 0.000 1.381 61 V CA -0.001 62.183 62.300 -0.194 0.000 1.060 61 V CB -0.361 31.377 31.823 -0.140 0.000 0.842 61 V HN 0.248 nan 8.190 nan 0.000 0.445 62 V N 1.300 121.127 119.914 -0.145 0.000 2.343 62 V HA -0.073 4.050 4.120 0.006 0.000 0.247 62 V C 0.330 176.346 176.094 -0.130 0.000 1.051 62 V CA 3.040 65.275 62.300 -0.109 0.000 1.036 62 V CB -1.636 30.148 31.823 -0.065 0.000 0.654 62 V HN 0.474 nan 8.190 nan 0.000 0.451 63 P HA -0.153 nan 4.420 nan 0.000 0.215 63 P C 1.938 179.038 177.300 -0.334 0.000 1.157 63 P CA 1.544 64.571 63.100 -0.120 0.000 0.868 63 P CB -0.003 31.712 31.700 0.026 0.000 0.788 64 I N -1.366 118.727 120.570 -0.795 0.000 2.439 64 I HA -0.173 4.000 4.170 0.006 0.000 0.251 64 I C 1.906 177.877 176.117 -0.244 0.000 1.139 64 I CA 1.042 61.857 61.300 -0.808 0.000 1.438 64 I CB -0.198 37.218 38.000 -0.973 0.000 1.085 64 I HN -0.143 nan 8.210 nan 0.000 0.427 65 L N 0.170 121.273 121.223 -0.199 0.000 2.046 65 L HA -0.239 4.105 4.340 0.006 0.000 0.208 65 L C 2.472 179.289 176.870 -0.087 0.000 1.077 65 L CA 1.291 56.066 54.840 -0.108 0.000 0.747 65 L CB -0.502 41.505 42.059 -0.088 0.000 0.896 65 L HN 0.291 nan 8.230 nan 0.000 0.432 66 L N -0.753 120.426 121.223 -0.073 0.000 2.046 66 L HA -0.262 4.081 4.340 0.006 0.000 0.208 66 L C 2.707 179.558 176.870 -0.033 0.000 1.077 66 L CA 1.348 56.165 54.840 -0.039 0.000 0.747 66 L CB -0.445 41.606 42.059 -0.012 0.000 0.896 66 L HN 0.378 nan 8.230 nan 0.000 0.432 67 Q N -0.021 119.779 119.800 0.000 0.000 2.046 67 Q HA -0.070 4.274 4.340 0.006 0.000 0.200 67 Q C 1.296 177.202 176.000 -0.157 0.000 0.975 67 Q CA 1.098 56.927 55.803 0.044 0.000 0.836 67 Q CB -0.117 28.771 28.738 0.250 0.000 0.896 67 Q HN 0.470 nan 8.270 nan 0.000 0.428 71 V N 0.990 120.840 119.914 -0.107 0.000 2.295 71 V HA -0.210 3.914 4.120 0.006 0.000 0.246 71 V C 2.430 178.471 176.094 -0.089 0.000 1.049 71 V CA 2.269 64.537 62.300 -0.053 0.000 1.024 71 V CB -0.690 31.112 31.823 -0.035 0.000 0.648 71 V HN 0.608 nan 8.190 nan 0.000 0.447 72 L N 1.117 122.274 121.223 -0.110 0.000 2.042 72 L HA -0.151 4.193 4.340 0.006 0.000 0.210 72 L C 2.374 179.115 176.870 -0.215 0.000 1.076 72 L CA 2.522 57.222 54.840 -0.233 0.000 0.749 72 L CB -0.871 41.133 42.059 -0.092 0.000 0.893 72 L HN 0.233 nan 8.230 nan 0.000 0.432 73 A N -1.269 121.473 122.820 -0.130 0.000 2.067 73 A HA -0.159 4.164 4.320 0.006 0.000 0.219 73 A C 2.275 179.800 177.584 -0.097 0.000 1.158 73 A CA 1.599 53.575 52.037 -0.102 0.000 0.661 73 A CB -0.427 18.532 19.000 -0.069 0.000 0.801 73 A HN 0.548 nan 8.150 nan 0.000 0.452 74 K N -0.655 119.687 120.400 -0.098 0.000 2.137 74 K HA 0.000 4.324 4.320 0.006 0.000 0.202 74 K C 1.713 178.251 176.600 -0.104 0.000 1.052 74 K CA 0.993 57.234 56.287 -0.076 0.000 0.961 74 K CB 0.027 32.500 32.500 -0.044 0.000 0.741 74 K HN 0.364 nan 8.250 nan 0.000 0.452 75 E N 0.790 120.884 120.200 -0.177 0.000 2.122 75 E HA -0.009 4.344 4.350 0.006 0.000 0.190 75 E C -0.093 176.364 176.600 -0.238 0.000 0.977 75 E CA 0.233 56.495 56.400 -0.230 0.000 0.820 75 E CB 0.117 29.565 29.700 -0.420 0.000 0.770 75 E HN 0.158 nan 8.360 nan 0.000 0.462 76 R N 1.479 121.820 120.500 -0.264 0.000 3.158 76 R HA -0.136 4.207 4.340 0.006 0.000 0.244 76 R C -2.116 174.069 176.300 -0.192 0.000 0.900 76 R CA 0.228 56.208 56.100 -0.200 0.000 0.618 76 R CB -1.730 28.497 30.300 -0.121 0.000 1.061 76 R HN 0.276 nan 8.270 nan 0.000 0.471 77 P HA 0.172 nan 4.420 nan 0.000 0.276 77 P C -1.896 175.352 177.300 -0.087 0.000 1.261 77 P CA -1.370 61.617 63.100 -0.189 0.000 0.800 77 P CB 0.615 32.136 31.700 -0.298 0.000 1.066 78 P HA -0.046 nan 4.420 nan 0.000 0.220 78 P C 0.473 177.779 177.300 0.009 0.000 1.148 78 P CA 1.412 64.507 63.100 -0.008 0.000 0.803 78 P CB 0.150 31.854 31.700 0.007 0.000 0.782 79 N N -1.162 117.559 118.700 0.034 0.000 2.746 79 N HA 0.157 4.900 4.740 0.006 0.000 0.250 79 N C -2.171 173.392 175.510 0.088 0.000 1.146 79 N CA -1.983 51.101 53.050 0.056 0.000 0.828 79 N CB 1.015 39.543 38.487 0.068 0.000 1.158 79 N HN -0.149 nan 8.380 nan 0.000 0.519 80 P HA 0.012 nan 4.420 nan 0.000 0.217 80 P C 1.554 178.925 177.300 0.118 0.000 1.150 80 P CA 0.828 63.962 63.100 0.057 0.000 0.832 80 P CB 0.736 32.437 31.700 0.002 0.000 0.787 81 I N -0.389 120.229 120.570 0.081 0.000 2.202 81 I HA -0.193 3.980 4.170 0.006 0.000 0.242 81 I C 2.379 178.552 176.117 0.093 0.000 1.091 81 I CA 1.369 62.714 61.300 0.075 0.000 1.368 81 I CB -0.633 37.394 38.000 0.044 0.000 1.058 81 I HN -0.064 nan 8.210 nan 0.000 0.410 82 E N 0.531 120.789 120.200 0.095 0.000 2.077 82 E HA -0.250 4.104 4.350 0.006 0.000 0.193 82 E C 2.087 178.755 176.600 0.113 0.000 0.989 82 E CA 1.412 57.863 56.400 0.085 0.000 0.800 82 E CB -0.357 29.389 29.700 0.077 0.000 0.746 82 E HN 0.455 nan 8.360 nan 0.000 0.452 83 F N 1.292 121.260 119.950 0.030 0.000 2.102 83 F HA -0.231 4.299 4.527 0.005 0.000 0.298 83 F C 2.272 178.115 175.800 0.072 0.000 1.105 83 F CA 1.054 59.082 58.000 0.047 0.000 1.239 83 F CB -0.143 38.875 39.000 0.030 0.000 0.991 83 F HN 0.007 nan 8.300 nan 0.000 0.474 84 L N 0.621 122.003 121.223 0.264 0.000 2.056 84 L HA -0.007 4.336 4.340 0.006 0.000 0.207 84 L C 2.468 179.385 176.870 0.077 0.000 1.078 84 L CA 1.966 56.906 54.840 0.167 0.000 0.749 84 L CB -1.365 40.775 42.059 0.136 0.000 0.901 84 L HN 0.174 nan 8.230 nan 0.000 0.433 85 A N -1.624 121.225 122.820 0.049 0.000 1.902 85 A HA -0.244 4.080 4.320 0.006 0.000 0.217 85 A C 2.538 180.114 177.584 -0.013 0.000 1.181 85 A CA 2.014 54.063 52.037 0.020 0.000 0.623 85 A CB -1.174 17.836 19.000 0.017 0.000 0.818 85 A HN 0.519 nan 8.150 nan 0.000 0.443 86 S N -2.034 113.634 115.700 -0.054 0.000 2.368 86 S HA -0.212 4.261 4.470 0.006 0.000 0.225 86 S C 1.872 176.386 174.600 -0.143 0.000 1.030 86 S CA 1.624 59.758 58.200 -0.110 0.000 0.999 86 S CB -0.575 62.532 63.200 -0.156 0.000 0.844 86 S HN 0.633 nan 8.310 nan 0.000 0.459 87 Y N 1.945 122.065 120.300 -0.300 0.000 2.151 87 Y HA -0.145 4.409 4.550 0.006 0.000 0.284 87 Y C 1.969 177.803 175.900 -0.112 0.000 1.166 87 Y CA 1.983 59.937 58.100 -0.245 0.000 1.163 87 Y CB -0.341 37.977 38.460 -0.237 0.000 0.974 87 Y HN 0.258 nan 8.280 nan 0.000 0.511 88 L N -0.638 120.631 121.223 0.076 0.000 2.017 88 L HA -0.278 4.066 4.340 0.006 0.000 0.208 88 L C 2.420 179.257 176.870 -0.055 0.000 1.073 88 L CA 1.410 56.265 54.840 0.024 0.000 0.745 88 L CB -0.757 41.315 42.059 0.023 0.000 0.894 88 L HN 0.304 nan 8.230 nan 0.000 0.432 89 L N -0.354 120.830 121.223 -0.065 0.000 2.046 89 L HA -0.210 4.133 4.340 0.006 0.000 0.208 89 L C 2.552 179.362 176.870 -0.100 0.000 1.077 89 L CA 1.409 56.208 54.840 -0.067 0.000 0.747 89 L CB -0.467 41.558 42.059 -0.057 0.000 0.896 89 L HN 0.224 nan 8.230 nan 0.000 0.432 90 K N -0.272 120.028 120.400 -0.167 0.000 2.217 90 K HA -0.043 4.280 4.320 0.006 0.000 0.202 90 K C 1.279 177.750 176.600 -0.215 0.000 1.051 90 K CA 0.836 57.006 56.287 -0.196 0.000 0.952 90 K CB 0.037 32.385 32.500 -0.253 0.000 0.736 90 K HN 0.361 nan 8.250 nan 0.000 0.453 91 N N 0.585 119.131 118.700 -0.257 0.000 2.171 91 N HA -0.011 4.733 4.740 0.006 0.000 0.212 91 N C 0.885 176.433 175.510 0.063 0.000 1.184 91 N CA 0.112 53.058 53.050 -0.174 0.000 0.888 91 N CB 0.684 38.937 38.487 -0.390 0.000 1.038 91 N HN 0.257 nan 8.380 nan 0.000 0.517 92 K N 0.872 121.295 120.400 0.039 0.000 2.280 92 K HA 0.060 4.383 4.320 0.006 0.000 0.202 92 K C 1.833 178.519 176.600 0.144 0.000 1.047 92 K CA 1.101 57.463 56.287 0.124 0.000 0.942 92 K CB -0.034 32.490 32.500 0.039 0.000 0.739 92 K HN -0.075 nan 8.250 nan 0.000 0.457 93 A N 2.015 124.868 122.820 0.055 0.000 1.972 93 A HA -0.193 4.130 4.320 0.006 0.000 0.219 93 A C 2.037 179.614 177.584 -0.012 0.000 1.169 93 A CA 1.378 53.425 52.037 0.017 0.000 0.635 93 A CB -0.487 18.503 19.000 -0.017 0.000 0.810 93 A HN 0.503 nan 8.150 nan 0.000 0.446 94 Q N -1.670 118.103 119.800 -0.047 0.000 2.291 94 Q HA -0.096 4.247 4.340 0.006 0.000 0.206 94 Q C 0.177 175.900 176.000 -0.462 0.000 0.976 94 Q CA 1.071 56.708 55.803 -0.277 0.000 0.875 94 Q CB -0.175 28.306 28.738 -0.428 0.000 0.927 94 Q HN 0.772 nan 8.270 nan 0.000 0.450 95 F N 0.544 120.482 119.950 -0.020 0.000 2.750 95 F HA 0.238 4.769 4.527 0.007 0.000 0.297 95 F C 0.229 176.018 175.800 -0.020 0.000 1.138 95 F CA -0.439 57.551 58.000 -0.017 0.000 1.346 95 F CB -0.094 38.898 39.000 -0.014 0.000 0.965 95 F HN -0.023 nan 8.300 nan 0.000 0.514 96 E N 0.000 120.236 120.200 0.061 0.000 2.725 96 E HA 0.000 4.354 4.350 0.006 0.000 0.291 96 E CA 0.000 56.420 56.400 0.033 0.000 0.976 96 E CB 0.000 29.714 29.700 0.023 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440