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 3dva_1_I DATA FIRST_RESID 128 DATA SEQUENCE RVIAMPSVRK YAREKGVDIR LVQGTGKNGR VLKEDIDAFL AG 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 128 R HA 0.000 nan 4.340 nan 0.000 0.208 128 R C 0.000 176.294 176.300 -0.010 0.000 0.893 128 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 128 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 129 V N 1.027 120.933 119.914 -0.013 0.000 2.919 129 V HA 0.943 5.063 4.120 -0.000 0.000 0.316 129 V C -0.882 175.203 176.094 -0.015 0.000 1.077 129 V CA -0.057 62.233 62.300 -0.018 0.000 0.977 129 V CB 1.618 33.426 31.823 -0.025 0.000 1.039 129 V HN 0.642 nan 8.190 nan 0.000 0.441 130 I N 2.729 123.289 120.570 -0.017 0.000 2.571 130 I HA 1.039 5.209 4.170 -0.000 0.000 0.289 130 I C -0.299 175.810 176.117 -0.014 0.000 1.115 130 I CA -0.072 61.220 61.300 -0.013 0.000 1.045 130 I CB 1.110 39.104 38.000 -0.010 0.000 1.238 130 I HN 1.815 nan 8.210 nan 0.000 0.424 131 A N 6.244 129.057 122.820 -0.011 0.000 2.577 131 A HA 0.827 5.147 4.320 -0.000 0.000 0.297 131 A C -0.571 177.011 177.584 -0.003 0.000 1.060 131 A CA -0.568 51.464 52.037 -0.008 0.000 0.697 131 A CB 1.205 20.200 19.000 -0.009 0.000 1.281 131 A HN 1.283 nan 8.150 nan 0.000 0.402 132 M N 1.580 121.178 119.600 -0.002 0.000 2.252 132 M HA 0.128 4.608 4.480 -0.000 0.000 0.321 132 M C -1.482 174.821 176.300 0.004 0.000 1.070 132 M CA -1.615 53.684 55.300 -0.002 0.000 1.143 132 M CB -0.426 32.171 32.600 -0.005 0.000 1.498 132 M HN 0.391 nan 8.290 nan 0.000 0.445 133 P HA -0.071 nan 4.420 nan 0.000 0.223 133 P C 1.553 178.863 177.300 0.017 0.000 1.151 133 P CA 1.057 64.162 63.100 0.009 0.000 0.787 133 P CB 0.173 31.876 31.700 0.005 0.000 0.788 134 S N -0.970 114.736 115.700 0.011 0.000 2.383 134 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 134 S C 1.807 176.431 174.600 0.041 0.000 1.026 134 S CA 1.142 59.350 58.200 0.013 0.000 0.981 134 S CB -1.024 62.168 63.200 -0.014 0.000 0.818 134 S HN -0.143 nan 8.310 nan 0.000 0.472 135 V N 2.462 122.399 119.914 0.037 0.000 2.229 135 V HA -0.115 4.005 4.120 -0.000 0.000 0.243 135 V C 2.600 178.752 176.094 0.096 0.000 1.042 135 V CA 2.037 64.383 62.300 0.078 0.000 1.000 135 V CB -0.872 30.976 31.823 0.043 0.000 0.637 135 V HN 0.448 nan 8.190 nan 0.000 0.446 136 R N 0.363 120.890 120.500 0.045 0.000 2.228 136 R HA -0.302 4.038 4.340 -0.000 0.000 0.259 136 R C 2.223 178.546 176.300 0.038 0.000 1.183 136 R CA 2.098 58.215 56.100 0.027 0.000 1.002 136 R CB -0.368 29.939 30.300 0.013 0.000 0.879 136 R HN 0.485 nan 8.270 nan 0.000 0.467 137 K N -0.606 119.832 120.400 0.064 0.000 2.352 137 K HA -0.070 4.250 4.320 -0.000 0.000 0.194 137 K C 1.604 178.271 176.600 0.111 0.000 1.038 137 K CA 0.415 56.741 56.287 0.064 0.000 1.023 137 K CB -0.042 32.490 32.500 0.054 0.000 0.840 137 K HN 0.078 nan 8.250 nan 0.000 0.519 138 Y N 0.644 120.940 120.300 -0.008 0.000 2.176 138 Y HA 0.136 4.686 4.550 -0.000 0.000 0.291 138 Y C 2.000 177.897 175.900 -0.004 0.000 1.122 138 Y CA 1.370 59.467 58.100 -0.004 0.000 1.128 138 Y CB -0.749 37.708 38.460 -0.006 0.000 1.005 138 Y HN 0.081 nan 8.280 nan 0.000 0.509 139 A N 0.946 123.732 122.820 -0.056 0.000 2.032 139 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 139 A C 2.426 179.950 177.584 -0.101 0.000 1.165 139 A CA 1.988 53.942 52.037 -0.139 0.000 0.645 139 A CB -0.795 18.157 19.000 -0.080 0.000 0.807 139 A HN 0.576 nan 8.150 nan 0.000 0.453 140 R N -0.582 119.888 120.500 -0.050 0.000 2.090 140 R HA -0.004 4.336 4.340 -0.000 0.000 0.219 140 R C 1.931 178.211 176.300 -0.034 0.000 1.100 140 R CA 1.184 57.264 56.100 -0.032 0.000 0.991 140 R CB -0.333 29.962 30.300 -0.010 0.000 0.893 140 R HN 0.576 nan 8.270 nan 0.000 0.443 141 E N 0.519 120.702 120.200 -0.030 0.000 2.130 141 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 141 E C 1.041 177.611 176.600 -0.049 0.000 0.998 141 E CA 1.287 57.675 56.400 -0.021 0.000 0.806 141 E CB 0.262 29.967 29.700 0.007 0.000 0.738 141 E HN 0.219 nan 8.360 nan 0.000 0.459 142 K N -1.077 119.259 120.400 -0.107 0.000 2.387 142 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 142 K C 0.786 177.339 176.600 -0.077 0.000 1.022 142 K CA 0.597 56.808 56.287 -0.127 0.000 1.128 142 K CB 1.181 33.516 32.500 -0.274 0.000 0.853 142 K HN 0.243 nan 8.250 nan 0.000 0.523 143 G N 1.874 110.643 108.800 -0.052 0.000 2.203 143 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 143 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 143 G C 0.199 175.093 174.900 -0.009 0.000 1.012 143 G CA 0.351 45.437 45.100 -0.025 0.000 0.749 143 G HN 0.141 nan 8.290 nan 0.000 0.512 144 V N 0.091 119.991 119.914 -0.023 0.000 2.716 144 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 144 V C 0.174 176.256 176.094 -0.019 0.000 1.053 144 V CA -0.237 62.071 62.300 0.013 0.000 0.984 144 V CB 1.967 33.782 31.823 -0.014 0.000 1.021 144 V HN 0.390 nan 8.190 nan 0.000 0.467 145 D N 2.358 122.754 120.400 -0.007 0.000 2.392 145 D HA 0.213 4.853 4.640 -0.000 0.000 0.228 145 D C 0.745 176.995 176.300 -0.085 0.000 1.074 145 D CA -0.334 53.649 54.000 -0.028 0.000 0.838 145 D CB 1.081 41.882 40.800 0.002 0.000 1.067 145 D HN 0.487 nan 8.370 nan 0.000 0.511 146 I N 3.402 123.911 120.570 -0.102 0.000 2.800 146 I HA -0.129 4.041 4.170 -0.000 0.000 0.266 146 I C 1.733 177.764 176.117 -0.143 0.000 1.249 146 I CA 0.547 61.757 61.300 -0.150 0.000 1.458 146 I CB 0.132 38.076 38.000 -0.093 0.000 1.093 146 I HN 0.386 nan 8.210 nan 0.000 0.466 147 R N 0.260 120.706 120.500 -0.089 0.000 2.323 147 R HA 0.022 4.362 4.340 -0.000 0.000 0.198 147 R C 0.188 176.451 176.300 -0.061 0.000 0.988 147 R CA 0.424 56.487 56.100 -0.062 0.000 1.041 147 R CB 0.135 30.416 30.300 -0.032 0.000 0.926 147 R HN 0.267 nan 8.270 nan 0.000 0.476 148 L N 0.388 121.551 121.223 -0.101 0.000 3.059 148 L HA 0.288 4.628 4.340 -0.000 0.000 0.298 148 L C -1.307 175.451 176.870 -0.186 0.000 1.304 148 L CA -0.120 54.695 54.840 -0.042 0.000 0.855 148 L CB 1.661 43.764 42.059 0.072 0.000 1.266 148 L HN -0.286 nan 8.230 nan 0.000 0.572 149 V N -0.397 119.337 119.914 -0.300 0.000 3.049 149 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 149 V C -0.075 175.897 176.094 -0.203 0.000 1.148 149 V CA -0.503 61.472 62.300 -0.541 0.000 0.990 149 V CB 1.954 33.363 31.823 -0.690 0.000 1.039 149 V HN 0.178 nan 8.190 nan 0.000 0.430 150 Q N 1.365 121.102 119.800 -0.106 0.000 2.368 150 Q HA 0.717 5.057 4.340 -0.000 0.000 0.263 150 Q C 0.174 176.156 176.000 -0.030 0.000 1.009 150 Q CA -0.153 55.631 55.803 -0.033 0.000 0.818 150 Q CB 1.545 30.295 28.738 0.021 0.000 1.239 150 Q HN 1.386 nan 8.270 nan 0.000 0.464 151 G N 0.820 109.600 108.800 -0.033 0.000 2.467 151 G HA2 0.427 4.387 3.960 -0.000 0.000 0.257 151 G HA3 0.427 4.387 3.960 -0.000 0.000 0.257 151 G C 0.646 175.542 174.900 -0.006 0.000 1.227 151 G CA 0.388 45.475 45.100 -0.021 0.000 0.835 151 G HN 1.119 nan 8.290 nan 0.000 0.556 152 T N -0.738 113.816 114.554 -0.000 0.000 3.275 152 T HA 0.546 4.896 4.350 -0.000 0.000 0.265 152 T C 0.696 175.398 174.700 0.002 0.000 0.978 152 T CA -0.034 62.069 62.100 0.005 0.000 0.923 152 T CB 0.624 69.498 68.868 0.010 0.000 1.126 152 T HN 0.743 nan 8.240 nan 0.000 0.538 153 G N 0.428 109.227 108.800 -0.002 0.000 2.685 153 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 153 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 153 G C -0.984 173.914 174.900 -0.003 0.000 1.277 153 G CA -1.251 43.847 45.100 -0.003 0.000 0.986 153 G HN 0.359 nan 8.290 nan 0.000 0.487 154 K N 0.233 120.631 120.400 -0.003 0.000 2.367 154 K HA -0.015 4.305 4.320 -0.000 0.000 0.275 154 K C 0.421 177.019 176.600 -0.004 0.000 1.125 154 K CA 0.991 57.276 56.287 -0.003 0.000 1.133 154 K CB -0.542 31.956 32.500 -0.003 0.000 0.875 154 K HN 0.638 nan 8.250 nan 0.000 0.467 155 N N 2.331 121.029 118.700 -0.003 0.000 2.993 155 N HA -0.130 4.610 4.740 -0.000 0.000 0.207 155 N C 0.043 175.551 175.510 -0.005 0.000 0.916 155 N CA 0.814 53.862 53.050 -0.003 0.000 1.033 155 N CB -0.995 37.490 38.487 -0.004 0.000 1.028 155 N HN 0.871 nan 8.380 nan 0.000 0.565 156 G N 0.697 109.494 108.800 -0.005 0.000 2.167 156 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.194 156 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.194 156 G C -0.240 174.653 174.900 -0.012 0.000 1.027 156 G CA 0.153 45.249 45.100 -0.008 0.000 0.717 156 G HN 0.548 nan 8.290 nan 0.000 0.501 157 R N 0.160 120.654 120.500 -0.010 0.000 2.390 157 R HA 0.601 4.941 4.340 -0.000 0.000 0.291 157 R C 0.648 176.939 176.300 -0.014 0.000 1.070 157 R CA 0.026 56.119 56.100 -0.012 0.000 1.014 157 R CB 1.234 31.529 30.300 -0.009 0.000 1.007 157 R HN 0.824 nan 8.270 nan 0.000 0.466 158 V N 5.362 125.264 119.914 -0.020 0.000 2.539 158 V HA 0.513 4.633 4.120 -0.000 0.000 0.292 158 V C -0.719 175.370 176.094 -0.009 0.000 1.045 158 V CA -0.589 61.697 62.300 -0.023 0.000 0.945 158 V CB 1.106 32.899 31.823 -0.050 0.000 0.993 158 V HN 0.757 nan 8.190 nan 0.000 0.464 159 L N 3.896 125.118 121.223 -0.001 0.000 2.333 159 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 159 L C 0.332 177.221 176.870 0.033 0.000 1.010 159 L CA -1.028 53.817 54.840 0.008 0.000 0.818 159 L CB 1.632 43.691 42.059 0.001 0.000 1.306 159 L HN 0.754 nan 8.230 nan 0.000 0.430 160 K N 1.541 121.957 120.400 0.027 0.000 2.086 160 K HA 0.036 4.356 4.320 -0.000 0.000 0.215 160 K C -0.231 176.394 176.600 0.042 0.000 1.207 160 K CA 0.765 57.081 56.287 0.048 0.000 1.206 160 K CB -0.047 32.362 32.500 -0.152 0.000 1.253 160 K HN 0.817 nan 8.250 nan 0.000 0.234 161 E N 0.379 120.628 120.200 0.082 0.000 1.845 161 E HA -0.071 4.279 4.350 -0.000 0.000 0.211 161 E C 0.184 176.827 176.600 0.072 0.000 1.033 161 E CA -0.044 56.392 56.400 0.060 0.000 1.310 161 E CB -0.132 29.583 29.700 0.026 0.000 4.050 161 E HN 0.366 nan 8.360 nan 0.000 0.920 162 D N 1.190 121.625 120.400 0.058 0.000 2.249 162 D HA 0.056 4.696 4.640 -0.000 0.000 0.205 162 D C 1.783 178.116 176.300 0.054 0.000 0.962 162 D CA 0.615 54.642 54.000 0.045 0.000 0.860 162 D CB 0.403 41.200 40.800 -0.004 0.000 0.955 162 D HN 0.156 nan 8.370 nan 0.000 0.505 163 I N 1.034 121.644 120.570 0.067 0.000 2.617 163 I HA -0.131 4.039 4.170 -0.000 0.000 0.256 163 I C 1.423 177.632 176.117 0.153 0.000 1.167 163 I CA 0.926 62.256 61.300 0.051 0.000 1.469 163 I CB -0.241 37.789 38.000 0.049 0.000 1.098 163 I HN -0.136 nan 8.210 nan 0.000 0.436 164 D N 1.673 122.186 120.400 0.187 0.000 2.123 164 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 164 D C 1.525 177.913 176.300 0.147 0.000 0.976 164 D CA 0.845 54.950 54.000 0.175 0.000 0.831 164 D CB 0.065 40.971 40.800 0.177 0.000 0.974 164 D HN 0.182 nan 8.370 nan 0.000 0.469 165 A N -1.076 121.832 122.820 0.146 0.000 2.958 165 A HA 0.257 4.576 4.320 -0.000 0.000 0.247 165 A C 0.384 178.113 177.584 0.242 0.000 1.679 165 A CA 0.025 52.147 52.037 0.142 0.000 1.345 165 A CB -0.986 18.080 19.000 0.111 0.000 1.013 165 A HN 0.266 nan 8.150 nan 0.000 0.641 166 F N -1.150 118.806 119.950 0.009 0.000 1.919 166 F HA 0.083 4.610 4.527 0.000 0.000 0.298 166 F C 1.917 177.711 175.800 -0.010 0.000 1.024 166 F CA 0.614 58.613 58.000 -0.002 0.000 1.207 166 F CB 0.208 39.205 39.000 -0.005 0.000 1.517 166 F HN 0.168 nan 8.300 nan 0.000 0.549 167 L N 0.613 121.940 121.223 0.175 0.000 2.661 167 L HA 0.273 4.613 4.340 -0.000 0.000 0.236 167 L C 1.773 178.650 176.870 0.013 0.000 1.176 167 L CA 2.205 57.081 54.840 0.060 0.000 0.836 167 L CB -2.338 39.757 42.059 0.061 0.000 0.960 167 L HN 0.471 nan 8.230 nan 0.000 0.455 168 A N -2.438 120.384 122.820 0.004 0.000 1.997 168 A HA 0.635 4.955 4.320 -0.000 0.000 0.198 168 A C 1.508 179.066 177.584 -0.044 0.000 1.449 168 A CA 1.121 53.155 52.037 -0.005 0.000 0.908 168 A CB 0.241 19.258 19.000 0.028 0.000 0.984 168 A HN 2.311 nan 8.150 nan 0.000 0.487 169 G N 0.000 108.749 108.800 -0.085 0.000 5.446 169 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 169 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925