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 2j5d_1_B DATA FIRST_RESID 146 DATA SEQUENCE RNTSVMKKGG IFSAEFLKVF LPSLLLSHLL AIGLGIYIGR RLTTS 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 146 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 146 R C 0.000 176.296 176.300 -0.007 0.000 0.893 146 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 146 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 147 N N -0.517 118.178 118.700 -0.007 0.000 2.409 147 N HA 0.044 4.779 4.740 -0.008 0.000 0.174 147 N C -0.338 175.169 175.510 -0.006 0.000 1.037 147 N CA 0.614 53.660 53.050 -0.008 0.000 0.898 147 N CB 0.701 39.183 38.487 -0.009 0.000 1.010 147 N HN 0.145 8.521 8.380 -0.007 0.000 0.445 148 T N -2.046 112.505 114.554 -0.005 0.000 3.859 148 T HA 0.133 4.480 4.350 -0.004 0.000 0.251 148 T C -0.776 173.922 174.700 -0.004 0.000 1.079 148 T CA -0.048 62.050 62.100 -0.004 0.000 1.151 148 T CB -2.291 66.575 68.868 -0.003 0.000 1.173 148 T HN -0.198 8.039 8.240 -0.005 0.000 0.885 149 S N 1.244 116.941 115.700 -0.004 0.000 2.678 149 S HA -0.044 4.424 4.470 -0.004 0.000 0.290 149 S C -1.716 172.882 174.600 -0.005 0.000 1.047 149 S CA 0.157 58.354 58.200 -0.004 0.000 0.851 149 S CB 1.084 64.281 63.200 -0.005 0.000 1.058 149 S HN -0.493 7.769 8.310 -0.005 0.046 0.451 150 V N 3.493 123.404 119.914 -0.004 0.000 2.381 150 V HA -0.018 4.100 4.120 -0.005 0.000 0.257 150 V C -0.136 175.955 176.094 -0.005 0.000 1.057 150 V CA 0.507 62.804 62.300 -0.005 0.000 1.013 150 V CB -1.264 30.557 31.823 -0.004 0.000 1.069 150 V HN 0.142 8.329 8.190 -0.004 0.000 0.484 151 M N 6.548 126.144 119.600 -0.006 0.000 2.364 151 M HA 0.283 4.759 4.480 -0.006 0.000 0.334 151 M C -0.263 176.033 176.300 -0.007 0.000 1.107 151 M CA -0.667 54.629 55.300 -0.007 0.000 0.988 151 M CB 2.043 34.638 32.600 -0.009 0.000 1.673 151 M HN 0.163 8.450 8.290 -0.006 0.000 0.441 152 K N 4.551 124.947 120.400 -0.007 0.000 2.187 152 K HA 0.018 4.334 4.320 -0.007 0.000 0.242 152 K C -0.914 175.681 176.600 -0.009 0.000 1.179 152 K CA -0.178 56.105 56.287 -0.007 0.000 1.097 152 K CB -0.433 32.064 32.500 -0.006 0.000 1.634 152 K HN 0.376 8.622 8.250 -0.006 0.000 0.335 153 K N 3.275 123.668 120.400 -0.010 0.000 2.244 153 K HA 0.176 4.487 4.320 -0.015 0.000 0.260 153 K C -0.401 176.189 176.600 -0.016 0.000 0.951 153 K CA -0.340 55.938 56.287 -0.015 0.000 0.826 153 K CB 1.074 33.564 32.500 -0.016 0.000 1.108 153 K HN -0.140 8.104 8.250 -0.010 0.000 0.433 154 G N 3.613 112.401 108.800 -0.020 0.000 2.487 154 G HA2 0.016 3.966 3.960 -0.016 0.000 0.212 154 G HA3 0.016 3.965 3.960 -0.019 0.000 0.212 154 G C -0.104 174.771 174.900 -0.043 0.000 1.988 154 G CA -0.301 44.785 45.100 -0.022 0.000 0.724 154 G HN 0.385 8.663 8.290 -0.020 0.000 0.755 155 G N 1.135 109.907 108.800 -0.047 0.000 2.272 155 G HA2 -0.276 3.631 3.960 -0.088 0.000 0.280 155 G HA3 -0.276 3.645 3.960 -0.065 0.000 0.280 155 G C 0.067 174.884 174.900 -0.138 0.000 1.067 155 G CA -0.103 44.949 45.100 -0.080 0.000 0.902 155 G HN -0.095 8.176 8.290 -0.031 0.000 0.500 156 I N -3.787 116.732 120.570 -0.085 0.000 2.882 156 I HA 0.060 4.143 4.170 -0.144 0.000 0.286 156 I C -0.234 175.843 176.117 -0.067 0.000 1.139 156 I CA -0.881 60.377 61.300 -0.069 0.000 1.379 156 I CB 0.649 38.679 38.000 0.050 0.000 1.410 156 I HN -0.664 7.523 8.210 -0.038 0.000 0.594 157 F N 1.385 121.364 119.950 0.050 0.000 2.025 157 F HA -0.249 4.301 4.527 0.037 0.000 0.297 157 F C 0.847 176.682 175.800 0.058 0.000 1.132 157 F CA 1.817 59.847 58.000 0.050 0.000 1.191 157 F CB 0.017 39.049 39.000 0.054 0.000 0.963 157 F HN -0.119 8.248 8.300 0.111 0.000 0.481 158 S N -1.455 114.424 115.700 0.298 0.000 2.532 158 S HA 0.158 4.729 4.470 0.168 0.000 0.318 158 S C -0.109 174.610 174.600 0.197 0.000 1.083 158 S CA -2.199 56.131 58.200 0.218 0.000 1.131 158 S CB 0.039 63.375 63.200 0.227 0.000 0.973 158 S HN -0.329 8.195 8.310 0.357 0.000 0.468 159 A N 8.349 131.247 122.820 0.131 0.000 1.933 159 A HA -0.196 4.178 4.320 0.090 0.000 0.218 159 A C 0.659 178.308 177.584 0.108 0.000 1.175 159 A CA 2.713 54.808 52.037 0.097 0.000 0.628 159 A CB -0.417 18.621 19.000 0.062 0.000 0.814 159 A HN 0.692 8.909 8.150 0.112 0.000 0.444 160 E N -1.261 119.014 120.200 0.125 0.000 2.047 160 E HA -0.245 4.171 4.350 0.110 0.000 0.191 160 E C 1.616 178.344 176.600 0.213 0.000 0.987 160 E CA 1.513 57.996 56.400 0.137 0.000 0.799 160 E CB -1.101 28.666 29.700 0.112 0.000 0.752 160 E HN -0.335 8.094 8.360 0.114 0.000 0.449 161 F N 2.404 122.393 119.950 0.066 0.000 2.043 161 F HA -0.301 4.278 4.527 0.088 0.000 0.297 161 F C 0.966 176.846 175.800 0.133 0.000 1.121 161 F CA 2.151 60.202 58.000 0.085 0.000 1.199 161 F CB 0.195 39.225 39.000 0.050 0.000 0.968 161 F HN -0.805 7.697 8.300 0.336 0.000 0.478 162 L N -3.717 117.521 121.223 0.024 0.000 2.777 162 L HA -0.170 4.036 4.340 -0.224 0.000 0.244 162 L C 0.074 176.936 176.870 -0.013 0.000 1.235 162 L CA 1.278 56.063 54.840 -0.091 0.000 1.062 162 L CB -1.478 40.550 42.059 -0.052 0.000 1.340 162 L HN -0.580 7.753 8.230 0.172 0.000 0.439 163 K N -0.501 119.918 120.400 0.030 0.000 2.550 163 K HA 0.187 4.515 4.320 0.012 0.000 0.225 163 K C 1.974 178.602 176.600 0.048 0.000 1.361 163 K CA 1.216 57.523 56.287 0.034 0.000 0.801 163 K CB 1.741 34.270 32.500 0.049 0.000 1.698 163 K HN -0.271 7.898 8.250 0.073 0.124 0.411 164 V N -1.565 118.410 119.914 0.102 0.000 2.490 164 V HA -0.187 3.983 4.120 0.084 0.000 0.250 164 V C 1.139 177.339 176.094 0.176 0.000 1.061 164 V CA 3.113 65.491 62.300 0.130 0.000 1.064 164 V CB -0.414 31.504 31.823 0.158 0.000 0.670 164 V HN -0.000 8.264 8.190 0.123 0.000 0.461 165 F N -0.967 118.994 119.950 0.018 0.000 2.682 165 F HA 0.273 4.817 4.527 0.027 0.000 0.308 165 F C 0.170 175.906 175.800 -0.106 0.000 1.093 165 F CA -0.855 57.144 58.000 -0.002 0.000 1.244 165 F CB 2.569 41.644 39.000 0.125 0.000 1.052 165 F HN -0.470 7.986 8.300 0.260 0.000 0.573 166 L N 2.279 123.450 121.223 -0.088 0.000 2.042 166 L HA -0.214 4.035 4.340 -0.151 0.000 0.210 166 L C -1.277 175.503 176.870 -0.150 0.000 1.076 166 L CA 5.527 60.288 54.840 -0.131 0.000 0.749 166 L CB -2.356 39.647 42.059 -0.092 0.000 0.893 166 L HN -0.429 7.782 8.230 -0.032 0.000 0.432 167 P HA -0.175 4.178 4.420 -0.112 0.000 0.215 167 P C 2.039 179.197 177.300 -0.236 0.000 1.157 167 P CA 2.955 65.963 63.100 -0.154 0.000 0.863 167 P CB -0.989 30.639 31.700 -0.120 0.000 0.787 168 S N -0.051 115.388 115.700 -0.436 0.000 2.383 168 S HA -0.309 3.920 4.470 -0.401 0.000 0.229 168 S C 2.380 176.631 174.600 -0.581 0.000 1.030 168 S CA 4.064 61.873 58.200 -0.651 0.000 1.002 168 S CB -0.532 61.914 63.200 -1.257 0.000 0.829 168 S HN -0.155 7.886 8.310 -0.448 0.000 0.467 169 L N 2.871 123.792 121.223 -0.503 0.000 1.970 169 L HA -0.281 4.124 4.340 0.109 0.000 0.212 169 L C 1.648 178.583 176.870 0.110 0.000 1.071 169 L CA 3.249 58.074 54.840 -0.025 0.000 0.751 169 L CB -0.136 41.976 42.059 0.088 0.000 0.889 169 L HN 0.358 8.200 8.230 -0.647 0.000 0.432 170 L N -2.563 118.717 121.223 0.095 0.000 2.042 170 L HA -0.400 4.151 4.340 0.352 0.000 0.210 170 L C 2.727 179.648 176.870 0.086 0.000 1.076 170 L CA 3.016 57.949 54.840 0.155 0.000 0.749 170 L CB -0.405 41.669 42.059 0.026 0.000 0.893 170 L HN -0.777 7.449 8.230 -0.007 0.000 0.432 171 L N -2.235 118.974 121.223 -0.023 0.000 2.042 171 L HA -0.513 3.814 4.340 -0.021 0.000 0.210 171 L C 2.310 179.156 176.870 -0.040 0.000 1.076 171 L CA 3.570 58.384 54.840 -0.044 0.000 0.749 171 L CB -0.709 41.294 42.059 -0.093 0.000 0.893 171 L HN 0.355 8.540 8.230 -0.075 0.000 0.432 172 S N -0.446 115.206 115.700 -0.079 0.000 2.423 172 S HA -0.348 4.084 4.470 -0.064 0.000 0.231 172 S C 2.446 176.938 174.600 -0.181 0.000 1.014 172 S CA 3.807 61.941 58.200 -0.109 0.000 0.965 172 S CB -0.235 62.913 63.200 -0.087 0.000 0.785 172 S HN 0.068 8.317 8.310 -0.100 0.000 0.495 173 H N 4.250 123.332 119.070 0.019 0.000 2.321 173 H HA -0.240 4.334 4.556 0.029 0.000 0.300 173 H C 2.450 177.785 175.328 0.012 0.000 1.087 173 H CA 4.379 60.438 56.048 0.019 0.000 1.319 173 H CB -0.217 29.552 29.762 0.012 0.000 1.379 173 H HN -0.427 7.723 8.280 -0.216 0.000 0.501 174 L N -1.368 119.911 121.223 0.093 0.000 2.012 174 L HA -0.447 3.928 4.340 0.058 0.000 0.210 174 L C 1.858 178.745 176.870 0.028 0.000 1.073 174 L CA 3.032 57.902 54.840 0.050 0.000 0.748 174 L CB -0.514 41.562 42.059 0.029 0.000 0.891 174 L HN -0.285 8.007 8.230 0.103 0.000 0.431 175 L N -0.958 120.270 121.223 0.009 0.000 1.990 175 L HA -0.494 3.848 4.340 0.004 0.000 0.213 175 L C 1.467 178.345 176.870 0.013 0.000 1.072 175 L CA 3.522 58.364 54.840 0.002 0.000 0.755 175 L CB -0.366 41.684 42.059 -0.015 0.000 0.889 175 L HN -0.007 8.223 8.230 -0.001 0.000 0.432 176 A N -1.133 121.691 122.820 0.008 0.000 1.933 176 A HA -0.362 3.972 4.320 0.023 0.000 0.218 176 A C 2.138 179.750 177.584 0.046 0.000 1.175 176 A CA 3.042 55.093 52.037 0.024 0.000 0.628 176 A CB -0.894 18.115 19.000 0.014 0.000 0.814 176 A HN 0.166 8.196 8.150 -0.016 0.111 0.444 177 I N -1.883 118.718 120.570 0.052 0.000 2.179 177 I HA -0.598 3.603 4.170 0.051 0.000 0.242 177 I C 1.869 178.015 176.117 0.048 0.000 1.088 177 I CA 3.985 65.315 61.300 0.050 0.000 1.357 177 I CB -0.425 37.604 38.000 0.049 0.000 1.051 177 I HN 0.358 8.603 8.210 0.058 0.000 0.409 178 G N -0.423 108.403 108.800 0.044 0.000 2.446 178 G HA2 -0.367 3.615 3.960 0.037 0.000 0.217 178 G HA3 -0.367 3.623 3.960 0.050 0.000 0.217 178 G C 1.149 176.096 174.900 0.079 0.000 1.168 178 G CA 2.136 47.266 45.100 0.049 0.000 0.771 178 G HN -0.197 8.116 8.290 0.037 0.000 0.551 179 L N 1.443 122.710 121.223 0.074 0.000 2.042 179 L HA -0.462 3.966 4.340 0.147 0.000 0.210 179 L C 2.288 179.228 176.870 0.116 0.000 1.076 179 L CA 2.406 57.312 54.840 0.109 0.000 0.749 179 L CB -0.479 41.625 42.059 0.075 0.000 0.893 179 L HN 0.219 8.480 8.230 0.052 0.000 0.432 180 G N -1.035 107.809 108.800 0.074 0.000 2.446 180 G HA2 -0.405 3.582 3.960 0.045 0.000 0.217 180 G HA3 -0.405 3.581 3.960 0.043 0.000 0.217 180 G C 1.115 176.041 174.900 0.044 0.000 1.168 180 G CA 2.240 47.370 45.100 0.051 0.000 0.771 180 G HN 0.332 8.548 8.290 0.064 0.113 0.551 181 I N 2.455 123.061 120.570 0.060 0.000 2.208 181 I HA -0.543 3.646 4.170 0.032 0.000 0.245 181 I C 1.147 177.304 176.117 0.067 0.000 1.097 181 I CA 3.926 65.260 61.300 0.056 0.000 1.363 181 I CB -0.213 37.826 38.000 0.065 0.000 1.051 181 I HN -0.164 8.084 8.210 0.064 0.000 0.413 182 Y N 0.709 121.013 120.300 0.006 0.000 2.114 182 Y HA -0.412 4.140 4.550 0.005 0.000 0.284 182 Y C 1.801 177.704 175.900 0.005 0.000 1.143 182 Y CA 3.718 61.821 58.100 0.005 0.000 1.135 182 Y CB 0.022 38.484 38.460 0.005 0.000 0.980 182 Y HN -0.465 7.945 8.280 0.217 0.000 0.499 183 I N -0.662 119.818 120.570 -0.150 0.000 2.361 183 I HA -0.481 3.508 4.170 -0.302 0.000 0.251 183 I C 1.705 177.731 176.117 -0.152 0.000 1.133 183 I CA 1.902 63.094 61.300 -0.180 0.000 1.413 183 I CB -0.257 37.713 38.000 -0.050 0.000 1.073 183 I HN 0.199 8.432 8.210 0.039 0.000 0.424 184 G N -0.323 108.421 108.800 -0.093 0.000 2.491 184 G HA2 -0.411 3.525 3.960 -0.041 0.000 0.218 184 G HA3 -0.411 3.516 3.960 -0.054 0.000 0.218 184 G C 0.421 175.265 174.900 -0.092 0.000 1.180 184 G CA 2.044 47.104 45.100 -0.067 0.000 0.774 184 G HN 0.390 8.540 8.290 -0.052 0.109 0.562 185 R N -0.957 119.469 120.500 -0.124 0.000 2.115 185 R HA -0.079 4.213 4.340 -0.081 0.000 0.230 185 R C 3.189 179.378 176.300 -0.183 0.000 1.111 185 R CA 1.625 57.648 56.100 -0.127 0.000 0.976 185 R CB -0.394 29.857 30.300 -0.081 0.000 0.870 185 R HN -0.141 8.061 8.270 -0.113 0.000 0.445 186 R N -0.672 119.642 120.500 -0.309 0.000 2.127 186 R HA -0.220 3.970 4.340 -0.251 0.000 0.238 186 R C 2.141 178.359 176.300 -0.138 0.000 1.134 186 R CA 1.765 57.708 56.100 -0.263 0.000 0.975 186 R CB -0.812 29.293 30.300 -0.324 0.000 0.865 186 R HN 0.047 8.048 8.270 -0.449 0.000 0.447 187 L N -3.698 117.456 121.223 -0.114 0.000 2.275 187 L HA -0.180 4.122 4.340 -0.062 0.000 0.215 187 L C 1.303 178.141 176.870 -0.053 0.000 1.119 187 L CA 1.917 56.715 54.840 -0.069 0.000 0.790 187 L CB 0.026 42.050 42.059 -0.057 0.000 0.919 187 L HN -0.113 8.038 8.230 -0.132 0.000 0.443 188 T N -7.910 106.610 114.554 -0.058 0.000 3.478 188 T HA 0.117 4.448 4.350 -0.032 0.000 0.223 188 T C 0.021 174.700 174.700 -0.035 0.000 0.958 188 T CA 0.367 62.443 62.100 -0.039 0.000 1.324 188 T CB 1.024 69.873 68.868 -0.033 0.000 1.262 188 T HN -0.221 7.791 8.240 -0.077 0.182 0.379 189 T N 2.284 116.817 114.554 -0.036 0.000 3.186 189 T HA 0.292 4.628 4.350 -0.024 0.000 0.320 189 T C -1.679 173.006 174.700 -0.025 0.000 0.955 189 T CA 0.869 62.954 62.100 -0.024 0.000 1.030 189 T CB 0.057 68.918 68.868 -0.012 0.000 1.013 189 T HN -0.090 8.125 8.240 -0.042 0.000 0.454 190 S N 0.000 115.683 115.700 -0.028 0.000 2.498 190 S HA 0.000 4.475 4.470 0.008 0.000 0.327 190 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 190 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 190 S HN 0.000 8.296 8.310 -0.023 0.000 0.517