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 1nvo_1_B DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 1 D HA 0.000 4.533 4.640 -0.178 0.000 0.175 1 D C 0.000 176.175 176.300 -0.208 0.000 2.045 1 D CA 0.000 53.806 54.000 -0.322 0.000 0.868 1 D CB 0.000 40.592 40.800 -0.347 0.000 0.688 2 Y N 0.323 120.635 120.300 0.020 0.000 2.102 2 Y HA -0.237 4.473 4.550 0.029 -0.143 0.280 2 Y C 2.638 178.557 175.900 0.033 0.000 1.178 2 Y CA 2.143 60.260 58.100 0.029 0.000 1.146 2 Y CB -1.181 37.299 38.460 0.034 0.000 0.968 2 Y HN -0.059 7.383 8.280 -1.397 0.000 0.504 3 L N -1.868 119.414 121.223 0.099 0.000 2.072 3 L HA -0.184 4.218 4.340 0.103 0.000 0.205 3 L C 2.089 178.981 176.870 0.037 0.000 1.079 3 L CA 3.101 57.982 54.840 0.069 0.000 0.752 3 L CB -0.887 41.193 42.059 0.036 0.000 0.906 3 L HN -0.216 8.011 8.230 0.016 0.012 0.436 4 R N -1.472 119.028 120.500 0.000 0.000 2.133 4 R HA -0.401 3.941 4.340 0.003 0.000 0.247 4 R C 2.530 178.845 176.300 0.025 0.000 1.151 4 R CA 3.133 59.233 56.100 0.001 0.000 0.971 4 R CB -1.028 29.258 30.300 -0.023 0.000 0.866 4 R HN 0.247 8.420 8.270 -0.034 0.076 0.447 5 E N -1.268 118.959 120.200 0.045 0.000 2.051 5 E HA -0.140 4.236 4.350 0.044 0.000 0.189 5 E C 1.952 178.594 176.600 0.069 0.000 0.979 5 E CA 2.422 58.858 56.400 0.060 0.000 0.803 5 E CB 0.276 30.026 29.700 0.084 0.000 0.761 5 E HN -0.315 7.930 8.360 0.050 0.144 0.451 6 L N -2.920 118.357 121.223 0.090 0.000 2.984 6 L HA 0.200 4.592 4.340 0.086 0.000 0.246 6 L C -1.409 175.520 176.870 0.098 0.000 1.268 6 L CA -0.057 54.842 54.840 0.098 0.000 1.054 6 L CB -0.037 42.095 42.059 0.123 0.000 1.393 6 L HN -0.149 8.144 8.230 0.104 0.000 0.532 7 L N -1.171 120.097 121.223 0.075 0.000 2.230 7 L HA 0.093 4.480 4.340 0.078 0.000 0.164 7 L C 0.181 177.082 176.870 0.051 0.000 1.237 7 L CA 1.891 56.770 54.840 0.065 0.000 1.030 7 L CB 1.022 43.112 42.059 0.052 0.000 2.103 7 L HN -0.270 7.926 8.230 0.064 0.072 0.490 8 K N 0.817 121.240 120.400 0.038 0.000 2.002 8 K HA -0.279 4.058 4.320 0.029 0.000 0.209 8 K C 2.331 178.951 176.600 0.033 0.000 1.048 8 K CA 4.089 60.394 56.287 0.029 0.000 0.930 8 K CB 0.162 32.672 32.500 0.017 0.000 0.714 8 K HN -0.699 7.572 8.250 0.035 0.000 0.438 9 L N -3.115 118.129 121.223 0.035 0.000 2.291 9 L HA -0.273 4.082 4.340 0.025 0.000 0.214 9 L C 1.521 178.417 176.870 0.043 0.000 1.120 9 L CA 2.636 57.496 54.840 0.032 0.000 0.799 9 L CB -0.183 41.893 42.059 0.028 0.000 0.925 9 L HN -0.645 7.606 8.230 0.036 0.000 0.446 10 E N -1.567 118.669 120.200 0.060 0.000 2.047 10 E HA -0.320 4.080 4.350 0.083 0.000 0.191 10 E C 2.245 178.896 176.600 0.084 0.000 0.987 10 E CA 2.663 59.111 56.400 0.080 0.000 0.799 10 E CB -0.217 29.541 29.700 0.095 0.000 0.752 10 E HN -0.441 7.848 8.360 0.061 0.108 0.449 11 L N 0.304 121.569 121.223 0.070 0.000 2.012 11 L HA -0.381 4.007 4.340 0.079 0.000 0.210 11 L C 1.447 178.358 176.870 0.069 0.000 1.073 11 L CA 3.366 58.247 54.840 0.068 0.000 0.748 11 L CB -0.158 41.930 42.059 0.049 0.000 0.891 11 L HN 0.234 8.315 8.230 0.061 0.185 0.431 12 Q N -1.615 118.215 119.800 0.051 0.000 2.197 12 Q HA -0.401 3.963 4.340 0.040 0.000 0.207 12 Q C 2.577 178.605 176.000 0.047 0.000 0.984 12 Q CA 2.850 58.677 55.803 0.040 0.000 0.869 12 Q CB -0.700 28.050 28.738 0.020 0.000 0.906 12 Q HN -0.428 7.869 8.270 0.044 0.000 0.426 13 L N -0.704 120.556 121.223 0.063 0.000 2.023 13 L HA -0.308 4.000 4.340 -0.055 0.000 0.205 13 L C 2.203 179.219 176.870 0.244 0.000 1.073 13 L CA 2.562 57.437 54.840 0.058 0.000 0.745 13 L CB -0.496 41.605 42.059 0.069 0.000 0.900 13 L HN -0.029 8.072 8.230 0.074 0.173 0.435 14 I N -1.075 119.664 120.570 0.281 0.000 2.264 14 I HA -0.526 3.869 4.170 0.375 0.000 0.248 14 I C 2.168 178.401 176.117 0.193 0.000 1.111 14 I CA 3.114 64.573 61.300 0.265 0.000 1.382 14 I CB -0.890 37.195 38.000 0.142 0.000 1.060 14 I HN -0.511 7.820 8.210 0.203 0.000 0.418 15 K N -0.637 119.842 120.400 0.131 0.000 1.991 15 K HA -0.369 4.003 4.320 0.087 0.000 0.212 15 K C 2.584 179.248 176.600 0.106 0.000 1.049 15 K CA 3.255 59.600 56.287 0.096 0.000 0.932 15 K CB -0.417 32.121 32.500 0.064 0.000 0.717 15 K HN -0.169 8.066 8.250 0.119 0.086 0.441 16 Q N -1.348 118.504 119.800 0.087 0.000 2.167 16 Q HA -0.215 4.154 4.340 0.049 0.000 0.202 16 Q C 2.932 178.991 176.000 0.099 0.000 0.970 16 Q CA 2.582 58.414 55.803 0.048 0.000 0.855 16 Q CB -0.122 28.598 28.738 -0.030 0.000 0.911 16 Q HN 0.112 8.236 8.270 0.078 0.193 0.438 17 Y N -1.386 118.934 120.300 0.034 0.000 2.181 17 Y HA -0.333 4.239 4.550 0.037 0.000 0.288 17 Y C 0.708 176.634 175.900 0.043 0.000 1.146 17 Y CA 3.820 61.943 58.100 0.037 0.000 1.164 17 Y CB -0.370 38.110 38.460 0.034 0.000 0.982 17 Y HN 0.501 8.824 8.280 0.292 0.132 0.515 18 R N -2.799 117.825 120.500 0.206 0.000 2.066 18 R HA -0.246 4.160 4.340 0.109 0.000 0.232 18 R C 2.407 178.782 176.300 0.125 0.000 1.131 18 R CA 2.141 58.317 56.100 0.126 0.000 0.955 18 R CB 0.121 30.473 30.300 0.088 0.000 0.851 18 R HN -0.655 7.606 8.270 0.208 0.134 0.432 19 E N 0.899 121.174 120.200 0.125 0.000 2.097 19 E HA -0.305 4.132 4.350 0.144 0.000 0.196 19 E C 1.057 177.772 176.600 0.190 0.000 1.000 19 E CA 2.798 59.281 56.400 0.138 0.000 0.804 19 E CB 0.065 29.821 29.700 0.094 0.000 0.740 19 E HN -0.120 8.311 8.360 0.119 0.000 0.454 20 A N -4.078 118.837 122.820 0.159 0.000 2.462 20 A HA 0.131 4.571 4.320 0.201 0.000 0.261 20 A C 0.132 177.823 177.584 0.179 0.000 1.323 20 A CA -0.275 51.860 52.037 0.163 0.000 0.913 20 A CB -0.342 18.711 19.000 0.088 0.000 1.028 20 A HN -0.057 7.982 8.150 0.144 0.197 0.511 21 L N -0.817 120.504 121.223 0.162 0.000 2.116 21 L HA 0.005 4.419 4.340 0.124 0.000 0.200 21 L C 1.037 177.959 176.870 0.087 0.000 1.084 21 L CA 2.231 57.141 54.840 0.117 0.000 0.766 21 L CB 0.975 43.084 42.059 0.084 0.000 0.930 21 L HN -0.400 7.724 8.230 0.159 0.202 0.453 22 E N -1.744 118.487 120.200 0.050 0.000 2.106 22 E HA -0.362 3.970 4.350 -0.030 0.000 0.192 22 E C 2.071 178.632 176.600 -0.065 0.000 0.984 22 E CA 2.723 59.098 56.400 -0.042 0.000 0.806 22 E CB -0.338 29.288 29.700 -0.122 0.000 0.750 22 E HN -0.377 8.024 8.360 0.068 0.000 0.458 23 Y N -3.848 116.466 120.300 0.024 0.000 2.274 23 Y HA -0.228 4.331 4.550 0.016 0.000 0.290 23 Y C 1.585 177.498 175.900 0.022 0.000 1.145 23 Y CA 2.336 60.448 58.100 0.020 0.000 1.203 23 Y CB 0.114 38.586 38.460 0.019 0.000 0.984 23 Y HN -0.207 8.184 8.280 0.184 0.000 0.533 24 V N -2.329 117.687 119.914 0.171 0.000 3.052 24 V HA -0.184 4.002 4.120 0.112 0.000 0.254 24 V C 0.102 176.239 176.094 0.072 0.000 1.100 24 V CA 1.081 63.449 62.300 0.113 0.000 1.112 24 V CB 0.604 32.492 31.823 0.108 0.000 0.738 24 V HN -0.601 7.539 8.190 0.168 0.152 0.469 25 K N -4.543 115.888 120.400 0.052 0.000 3.209 25 K HA -0.397 3.931 4.320 0.013 0.000 0.289 25 K C -1.217 175.399 176.600 0.026 0.000 1.191 25 K CA 1.465 57.768 56.287 0.027 0.000 0.851 25 K CB -2.431 30.082 32.500 0.020 0.000 1.242 25 K HN -0.033 8.250 8.250 0.055 0.000 0.480 26 L N 0.050 121.294 121.223 0.035 0.000 2.276 26 L HA 0.418 4.771 4.340 0.022 0.000 0.286 26 L C -0.461 176.421 176.870 0.021 0.000 1.024 26 L CA -3.132 51.725 54.840 0.029 0.000 0.826 26 L CB 1.002 43.083 42.059 0.038 0.000 1.211 26 L HN -0.467 7.748 8.230 0.047 0.043 0.422 27 P HA -0.193 4.226 4.420 -0.001 0.000 0.219 27 P C 1.073 178.369 177.300 -0.006 0.000 1.146 27 P CA 2.037 65.137 63.100 0.000 0.000 0.808 27 P CB -0.064 31.634 31.700 -0.003 0.000 0.779 28 V N -1.462 118.453 119.914 0.000 0.000 2.313 28 V HA -0.440 3.674 4.120 -0.011 0.000 0.253 28 V C 2.475 178.558 176.094 -0.018 0.000 1.070 28 V CA 3.602 65.900 62.300 -0.003 0.000 1.057 28 V CB -0.810 31.019 31.823 0.011 0.000 0.653 28 V HN -0.033 8.138 8.190 0.007 0.023 0.450 29 L N -1.079 120.143 121.223 -0.001 0.000 1.994 29 L HA -0.351 3.976 4.340 -0.023 0.000 0.208 29 L C 1.822 178.617 176.870 -0.125 0.000 1.071 29 L CA 3.895 58.724 54.840 -0.018 0.000 0.745 29 L CB -1.100 41.009 42.059 0.083 0.000 0.892 29 L HN -0.015 8.104 8.230 0.019 0.122 0.431 30 A N -1.671 121.108 122.820 -0.069 0.000 1.933 30 A HA -0.413 3.842 4.320 -0.107 0.000 0.218 30 A C 1.932 179.456 177.584 -0.101 0.000 1.175 30 A CA 3.195 55.182 52.037 -0.084 0.000 0.628 30 A CB -0.968 18.010 19.000 -0.037 0.000 0.814 30 A HN -0.322 7.811 8.150 -0.028 0.000 0.444 31 K N -0.855 119.500 120.400 -0.075 0.000 2.025 31 K HA -0.198 4.089 4.320 -0.055 0.000 0.207 31 K C 2.399 178.949 176.600 -0.083 0.000 1.049 31 K CA 2.671 58.921 56.287 -0.062 0.000 0.933 31 K CB -0.225 32.253 32.500 -0.036 0.000 0.714 31 K HN -0.117 8.001 8.250 -0.057 0.098 0.438 32 I N -0.264 120.238 120.570 -0.112 0.000 2.127 32 I HA -0.479 3.653 4.170 -0.064 0.000 0.241 32 I C 1.691 177.679 176.117 -0.215 0.000 1.075 32 I CA 4.161 65.381 61.300 -0.134 0.000 1.334 32 I CB 0.137 38.050 38.000 -0.145 0.000 1.040 32 I HN 0.222 8.259 8.210 -0.113 0.106 0.405 33 L N -2.608 118.385 121.223 -0.383 0.000 2.141 33 L HA -0.266 3.761 4.340 -0.523 0.000 0.209 33 L C 1.482 178.246 176.870 -0.176 0.000 1.094 33 L CA 3.534 58.100 54.840 -0.457 0.000 0.763 33 L CB -1.089 40.564 42.059 -0.677 0.000 0.908 33 L HN 0.230 8.114 8.230 -0.394 0.109 0.437 34 E N 0.421 120.548 120.200 -0.122 0.000 2.038 34 E HA -0.511 3.808 4.350 -0.051 0.000 0.195 34 E C 1.872 178.444 176.600 -0.046 0.000 1.000 34 E CA 3.629 59.990 56.400 -0.065 0.000 0.803 34 E CB -0.355 29.312 29.700 -0.055 0.000 0.750 34 E HN 0.132 8.295 8.360 -0.140 0.113 0.448 35 D N -0.814 119.562 120.400 -0.040 0.000 2.104 35 D HA -0.297 4.298 4.640 -0.075 0.000 0.194 35 D C 2.404 178.741 176.300 0.062 0.000 0.994 35 D CA 3.574 57.564 54.000 -0.017 0.000 0.830 35 D CB 0.018 40.839 40.800 0.035 0.000 0.959 35 D HN -0.677 7.660 8.370 -0.054 0.000 0.452 36 E N -0.680 119.586 120.200 0.110 0.000 2.070 36 E HA -0.451 4.105 4.350 0.344 0.000 0.197 36 E C 2.473 179.154 176.600 0.134 0.000 1.004 36 E CA 3.248 59.754 56.400 0.177 0.000 0.805 36 E CB -0.414 29.346 29.700 0.100 0.000 0.744 36 E HN -0.050 8.269 8.360 0.024 0.056 0.451 37 E N -0.705 119.528 120.200 0.056 0.000 2.070 37 E HA -0.346 4.045 4.350 0.069 0.000 0.197 37 E C 2.201 178.828 176.600 0.045 0.000 1.004 37 E CA 3.060 59.488 56.400 0.047 0.000 0.805 37 E CB -0.301 29.407 29.700 0.013 0.000 0.744 37 E HN 0.180 8.363 8.360 0.014 0.185 0.451 38 K N -0.721 119.675 120.400 -0.007 0.000 2.032 38 K HA -0.358 3.961 4.320 -0.002 0.000 0.209 38 K C 2.368 178.970 176.600 0.003 0.000 1.048 38 K CA 3.271 59.532 56.287 -0.044 0.000 0.927 38 K CB -0.194 32.216 32.500 -0.149 0.000 0.712 38 K HN -0.510 7.642 8.250 -0.029 0.081 0.441 39 H N -1.062 118.060 119.070 0.088 0.000 2.353 39 H HA -0.255 4.374 4.556 0.122 0.000 0.298 39 H C 3.044 178.477 175.328 0.175 0.000 1.103 39 H CA 3.600 59.716 56.048 0.113 0.000 1.293 39 H CB 0.087 29.886 29.762 0.062 0.000 1.372 39 H HN -0.271 7.905 8.280 -0.063 0.066 0.501 40 I N -0.824 119.896 120.570 0.249 0.000 2.353 40 I HA -0.395 3.901 4.170 0.210 0.000 0.248 40 I C 1.967 178.181 176.117 0.161 0.000 1.119 40 I CA 3.810 65.225 61.300 0.192 0.000 1.417 40 I CB 0.080 38.164 38.000 0.140 0.000 1.078 40 I HN 0.394 8.722 8.210 0.216 0.011 0.421 41 E N 0.871 121.149 120.200 0.130 0.000 2.118 41 E HA -0.445 4.071 4.350 0.049 -0.137 0.195 41 E C 1.847 178.496 176.600 0.082 0.000 0.992 41 E CA 3.639 60.087 56.400 0.081 0.000 0.804 41 E CB -0.047 29.687 29.700 0.057 0.000 0.741 41 E HN 0.091 8.335 8.360 0.123 0.190 0.458 42 W N -0.717 120.599 121.300 0.028 0.000 2.304 42 W HA -0.384 4.288 4.660 0.020 0.000 0.315 42 W C 2.044 178.586 176.519 0.039 0.000 1.233 42 W CA 4.824 62.189 57.345 0.033 0.000 1.261 42 W CB -0.149 29.342 29.460 0.052 0.000 1.150 42 W HN -0.018 8.282 8.180 0.337 0.082 0.494 43 L N -2.854 118.453 121.223 0.140 0.000 2.046 43 L HA -0.434 3.851 4.340 -0.092 0.000 0.208 43 L C 1.676 178.485 176.870 -0.101 0.000 1.077 43 L CA 3.013 57.864 54.840 0.019 0.000 0.747 43 L CB -0.260 41.893 42.059 0.158 0.000 0.896 43 L HN -0.622 7.665 8.230 0.290 0.117 0.432 44 E N -2.909 117.260 120.200 -0.051 0.000 2.347 44 E HA -0.221 4.103 4.350 -0.043 0.000 0.196 44 E C 1.228 177.768 176.600 -0.101 0.000 1.008 44 E CA 2.412 58.781 56.400 -0.053 0.000 0.852 44 E CB 0.207 29.899 29.700 -0.012 0.000 0.783 44 E HN -0.239 8.046 8.360 0.005 0.078 0.505 45 T N -1.182 113.269 114.554 -0.171 0.000 3.026 45 T HA 0.004 4.277 4.350 -0.128 0.000 0.245 45 T C 0.222 174.751 174.700 -0.286 0.000 1.004 45 T CA 0.268 62.257 62.100 -0.186 0.000 1.069 45 T CB 1.796 70.572 68.868 -0.153 0.000 1.005 45 T HN -0.562 7.479 8.240 -0.209 0.073 0.472 46 I N 2.879 123.137 120.570 -0.519 0.000 6.272 46 I HA -0.419 3.015 4.170 -1.353 -0.076 0.126 46 I C -0.720 175.122 176.117 -0.457 0.000 1.619 46 I CA 0.489 61.356 61.300 -0.721 0.000 2.452 46 I CB -1.294 36.405 38.000 -0.500 0.000 3.064 46 I HN 0.096 7.871 8.210 -0.559 0.100 0.279 47 L N 0.654 121.647 121.223 -0.383 0.000 2.072 47 L HA -0.074 4.184 4.340 -0.137 0.000 0.205 47 L C 0.167 176.985 176.870 -0.087 0.000 1.079 47 L CA 1.581 56.319 54.840 -0.170 0.000 0.752 47 L CB 0.909 42.906 42.059 -0.104 0.000 0.906 47 L HN 0.090 8.021 8.230 -0.473 0.016 0.436 48 G N 0.000 108.782 108.800 -0.030 0.000 5.446 48 G HA2 0.000 nan 3.960 nan 0.000 0.244 48 G HA3 0.000 4.028 3.960 0.113 0.000 0.244 48 G CA 0.000 45.191 45.100 0.151 0.000 0.502 48 G HN 0.000 8.222 8.290 -0.114 0.000 0.925