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 1m7l_1_B DATA FIRST_RESID 41 DATA SEQUENCE GLPDVASLRQ QVEALQGQVQ HLQAAFSQYK KVELFPNGGI 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 41 G C 0.000 174.901 174.900 0.001 0.000 0.946 41 G CA 0.000 45.100 45.100 0.001 0.000 0.502 42 L N -0.127 121.097 121.223 0.001 0.000 1.970 42 L HA -0.233 4.108 4.340 0.001 0.000 0.212 42 L C -0.147 176.724 176.870 0.001 0.000 1.071 42 L CA 4.472 59.312 54.840 0.001 0.000 0.751 42 L CB -1.987 40.072 42.059 0.001 0.000 0.889 42 L HN 0.367 8.598 8.230 0.001 0.000 0.432 43 P HA -0.262 4.159 4.420 0.001 0.000 0.216 43 P C 1.511 178.811 177.300 0.001 0.000 1.157 43 P CA 2.884 65.984 63.100 0.001 0.000 0.880 43 P CB -0.404 31.296 31.700 0.001 0.000 0.791 44 D N -4.630 115.770 120.400 0.001 0.000 2.178 44 D HA -0.183 4.458 4.640 0.001 0.000 0.201 44 D C 1.982 178.283 176.300 0.002 0.000 0.980 44 D CA 2.781 56.782 54.000 0.001 0.000 0.842 44 D CB -0.317 40.484 40.800 0.001 0.000 0.948 44 D HN 0.431 8.794 8.370 0.001 0.007 0.472 45 V N 0.137 120.052 119.914 0.002 0.000 2.233 45 V HA -0.583 3.538 4.120 0.002 0.000 0.247 45 V C 1.445 177.540 176.094 0.002 0.000 1.050 45 V CA 3.591 65.892 62.300 0.002 0.000 1.010 45 V CB -0.049 31.775 31.823 0.002 0.000 0.637 45 V HN -0.296 7.751 8.190 0.001 0.143 0.444 46 A N -2.929 119.892 122.820 0.002 0.000 2.067 46 A HA -0.255 4.067 4.320 0.003 0.000 0.219 46 A C 2.146 179.731 177.584 0.002 0.000 1.158 46 A CA 2.827 54.866 52.037 0.002 0.000 0.661 46 A CB -0.822 18.179 19.000 0.002 0.000 0.801 46 A HN -0.481 7.670 8.150 0.002 0.000 0.452 47 S N -1.568 114.133 115.700 0.002 0.000 2.453 47 S HA -0.249 4.221 4.470 0.001 0.000 0.231 47 S C 1.288 175.889 174.600 0.002 0.000 1.005 47 S CA 3.576 61.777 58.200 0.002 0.000 0.949 47 S CB 0.049 63.250 63.200 0.001 0.000 0.774 47 S HN -0.143 8.019 8.310 0.002 0.149 0.510 48 L N 0.176 121.400 121.223 0.003 0.000 2.395 48 L HA 0.004 4.346 4.340 0.003 0.000 0.218 48 L C 0.376 177.248 176.870 0.004 0.000 1.130 48 L CA 1.502 56.344 54.840 0.004 0.000 0.826 48 L CB -0.333 41.728 42.059 0.004 0.000 0.941 48 L HN -0.525 7.550 8.230 0.003 0.156 0.451 49 R N -1.337 119.165 120.500 0.004 0.000 2.090 49 R HA -0.241 4.102 4.340 0.006 0.000 0.228 49 R C 2.284 178.587 176.300 0.005 0.000 1.110 49 R CA 2.132 58.235 56.100 0.005 0.000 0.973 49 R CB -0.982 29.321 30.300 0.004 0.000 0.869 49 R HN -0.386 7.703 8.270 0.003 0.183 0.440 50 Q N -1.050 118.752 119.800 0.004 0.000 2.172 50 Q HA -0.123 4.508 4.340 0.004 -0.289 0.200 50 Q C 2.450 178.452 176.000 0.004 0.000 0.964 50 Q CA 2.164 57.969 55.803 0.003 0.000 0.855 50 Q CB -0.719 28.020 28.738 0.002 0.000 0.918 50 Q HN -0.553 7.629 8.270 0.003 0.090 0.444 51 Q N 0.491 120.294 119.800 0.004 0.000 2.224 51 Q HA -0.240 4.103 4.340 0.004 0.000 0.203 51 Q C 2.340 178.345 176.000 0.008 0.000 0.970 51 Q CA 2.832 58.639 55.803 0.005 0.000 0.865 51 Q CB -0.015 28.726 28.738 0.005 0.000 0.922 51 Q HN -0.474 7.689 8.270 0.004 0.109 0.445 52 V N 0.166 120.085 119.914 0.009 0.000 2.591 52 V HA -0.414 3.714 4.120 0.013 0.000 0.249 52 V C 1.581 177.684 176.094 0.014 0.000 1.053 52 V CA 3.652 65.959 62.300 0.011 0.000 1.068 52 V CB -0.076 31.753 31.823 0.010 0.000 0.689 52 V HN -0.391 7.657 8.190 0.007 0.147 0.462 53 E N -0.646 119.562 120.200 0.012 0.000 2.208 53 E HA -0.301 4.059 4.350 0.016 0.000 0.193 53 E C 2.022 178.631 176.600 0.015 0.000 0.988 53 E CA 2.750 59.158 56.400 0.013 0.000 0.828 53 E CB -0.447 29.258 29.700 0.009 0.000 0.763 53 E HN -0.396 7.837 8.360 0.009 0.132 0.478 54 A N -0.141 122.686 122.820 0.012 0.000 1.898 54 A HA -0.163 4.159 4.320 0.005 0.000 0.216 54 A C 1.874 179.473 177.584 0.026 0.000 1.181 54 A CA 2.813 54.856 52.037 0.011 0.000 0.620 54 A CB -0.586 18.418 19.000 0.006 0.000 0.819 54 A HN -0.335 7.674 8.150 0.010 0.147 0.442 55 L N -1.538 119.701 121.223 0.027 0.000 2.083 55 L HA -0.322 4.042 4.340 0.040 0.000 0.209 55 L C 1.569 178.467 176.870 0.047 0.000 1.083 55 L CA 2.845 57.706 54.840 0.035 0.000 0.752 55 L CB -0.237 41.838 42.059 0.025 0.000 0.899 55 L HN -0.495 7.656 8.230 0.020 0.091 0.433 56 Q N -2.215 117.610 119.800 0.041 0.000 2.311 56 Q HA -0.172 4.197 4.340 0.049 0.000 0.203 56 Q C 2.562 178.603 176.000 0.068 0.000 0.954 56 Q CA 2.496 58.328 55.803 0.048 0.000 0.885 56 Q CB -0.798 27.961 28.738 0.035 0.000 0.963 56 Q HN -0.168 8.024 8.270 0.032 0.097 0.471 57 G N 0.091 108.930 108.800 0.065 0.000 2.421 57 G HA2 -0.259 3.746 3.960 0.075 0.000 0.217 57 G HA3 -0.259 3.722 3.960 0.034 0.000 0.217 57 G C 1.456 176.473 174.900 0.195 0.000 1.143 57 G CA 1.575 46.721 45.100 0.078 0.000 0.784 57 G HN -0.220 7.935 8.290 0.048 0.164 0.541 58 Q N 1.485 121.407 119.800 0.203 0.000 2.083 58 Q HA -0.179 4.591 4.340 0.717 0.000 0.198 58 Q C 2.631 178.760 176.000 0.214 0.000 0.969 58 Q CA 2.823 58.846 55.803 0.368 0.000 0.838 58 Q CB -0.374 28.483 28.738 0.199 0.000 0.900 58 Q HN -0.434 7.794 8.270 0.119 0.114 0.436 59 V N -0.049 119.931 119.914 0.110 0.000 2.515 59 V HA -0.325 3.794 4.120 -0.001 0.000 0.250 59 V C 1.699 177.827 176.094 0.057 0.000 1.058 59 V CA 2.733 65.061 62.300 0.047 0.000 1.064 59 V CB -0.282 31.569 31.823 0.047 0.000 0.675 59 V HN -0.522 7.732 8.190 0.106 0.000 0.461 60 Q N -0.932 118.931 119.800 0.104 0.000 2.123 60 Q HA -0.268 4.118 4.340 0.077 0.000 0.199 60 Q C 2.103 178.176 176.000 0.122 0.000 0.966 60 Q CA 2.946 58.809 55.803 0.100 0.000 0.845 60 Q CB -0.477 28.317 28.738 0.094 0.000 0.907 60 Q HN -0.126 8.205 8.270 0.128 0.016 0.439 61 H N -0.804 118.292 119.070 0.042 0.000 2.529 61 H HA -0.001 4.583 4.556 0.047 0.000 0.277 61 H C 1.409 176.775 175.328 0.062 0.000 0.999 61 H CA 1.969 58.044 56.048 0.046 0.000 1.256 61 H CB 0.235 30.017 29.762 0.033 0.000 1.402 61 H HN -0.331 8.173 8.280 0.372 0.000 0.566 62 L N 1.081 122.054 121.223 -0.416 0.000 2.240 62 L HA -0.093 4.010 4.340 -0.395 0.000 0.211 62 L C 2.119 178.982 176.870 -0.010 0.000 1.106 62 L CA 2.428 57.074 54.840 -0.324 0.000 0.793 62 L CB -0.350 41.520 42.059 -0.316 0.000 0.927 62 L HN -0.221 7.697 8.230 -0.277 0.145 0.446 63 Q N -0.690 119.156 119.800 0.076 0.000 2.245 63 Q HA -0.230 4.333 4.340 0.373 0.000 0.201 63 Q C 2.092 178.186 176.000 0.157 0.000 0.955 63 Q CA 2.407 58.326 55.803 0.193 0.000 0.870 63 Q CB -0.331 28.479 28.738 0.121 0.000 0.945 63 Q HN -0.290 7.873 8.270 0.027 0.123 0.461 64 A N -0.622 122.257 122.820 0.099 0.000 1.841 64 A HA -0.269 4.089 4.320 0.064 0.000 0.216 64 A C 2.302 179.934 177.584 0.081 0.000 1.199 64 A CA 2.790 54.876 52.037 0.082 0.000 0.621 64 A CB -1.005 18.052 19.000 0.095 0.000 0.835 64 A HN -0.382 7.748 8.150 0.075 0.065 0.445 65 A N -0.892 121.989 122.820 0.102 0.000 1.908 65 A HA -0.229 4.108 4.320 0.029 0.000 0.218 65 A C 2.183 179.885 177.584 0.196 0.000 1.181 65 A CA 2.658 54.773 52.037 0.131 0.000 0.627 65 A CB -0.673 18.474 19.000 0.246 0.000 0.818 65 A HN -0.139 8.058 8.150 0.078 0.000 0.445 66 F N -1.572 118.464 119.950 0.143 0.000 2.250 66 F HA -0.293 4.489 4.527 0.425 0.000 0.301 66 F C 1.527 177.348 175.800 0.035 0.000 1.077 66 F CA -0.081 58.026 58.000 0.178 0.000 1.348 66 F CB -0.657 38.396 39.000 0.088 0.000 1.040 66 F HN 0.006 8.387 8.300 0.326 0.115 0.509 67 S N -1.562 114.214 115.700 0.128 0.000 2.400 67 S HA -0.451 3.988 4.470 -0.053 0.000 0.232 67 S C 2.038 176.590 174.600 -0.079 0.000 1.025 67 S CA 3.057 61.246 58.200 -0.017 0.000 0.993 67 S CB -0.199 62.987 63.200 -0.023 0.000 0.808 67 S HN -0.464 7.787 8.310 0.144 0.146 0.478 68 Q N -0.195 119.495 119.800 -0.183 0.000 2.062 68 Q HA -0.220 4.005 4.340 -0.192 0.000 0.196 68 Q C 3.113 178.962 176.000 -0.251 0.000 0.967 68 Q CA 2.498 58.115 55.803 -0.309 0.000 0.832 68 Q CB 0.166 28.571 28.738 -0.555 0.000 0.899 68 Q HN -0.456 7.575 8.270 -0.195 0.123 0.442 69 Y N -1.487 118.896 120.300 0.138 0.000 2.509 69 Y HA -0.231 4.395 4.550 0.127 0.000 0.293 69 Y C 2.279 178.262 175.900 0.139 0.000 1.133 69 Y CA 1.383 59.588 58.100 0.176 0.000 1.283 69 Y CB -0.980 37.638 38.460 0.263 0.000 1.001 69 Y HN -0.590 7.402 8.280 -0.480 0.000 0.555 70 K N 0.928 121.406 120.400 0.130 0.000 2.097 70 K HA -0.272 3.965 4.320 -0.138 0.000 0.205 70 K C 0.741 177.301 176.600 -0.067 0.000 1.050 70 K CA 2.799 59.041 56.287 -0.075 0.000 0.938 70 K CB -0.010 32.378 32.500 -0.187 0.000 0.718 70 K HN 0.173 8.241 8.250 0.102 0.243 0.442 71 K N -4.115 116.243 120.400 -0.071 0.000 2.684 71 K HA 0.145 4.379 4.320 -0.143 0.000 0.215 71 K C 0.281 176.793 176.600 -0.147 0.000 1.073 71 K CA -0.134 56.075 56.287 -0.131 0.000 1.197 71 K CB -1.436 30.972 32.500 -0.153 0.000 0.955 71 K HN -0.627 7.587 8.250 -0.060 0.000 0.473 72 V N -0.975 118.933 119.914 -0.009 0.000 2.685 72 V HA -0.073 4.120 4.120 0.121 0.000 0.244 72 V C 0.108 176.280 176.094 0.130 0.000 1.054 72 V CA 0.780 63.147 62.300 0.111 0.000 1.076 72 V CB 0.934 32.896 31.823 0.232 0.000 0.725 72 V HN -0.591 7.430 8.190 0.032 0.188 0.467 73 E N 0.493 120.734 120.200 0.069 0.000 2.035 73 E HA 0.135 4.580 4.350 0.159 0.000 0.271 73 E C -0.489 176.116 176.600 0.009 0.000 0.953 73 E CA -0.400 56.049 56.400 0.082 0.000 0.777 73 E CB -0.308 29.438 29.700 0.078 0.000 1.104 73 E HN -0.285 8.103 8.360 0.046 0.000 0.408 74 L N -0.495 120.742 121.223 0.023 0.000 3.760 74 L HA 0.337 4.676 4.340 -0.001 0.000 0.405 74 L C -0.487 176.440 176.870 0.095 0.000 0.943 74 L CA 0.730 55.552 54.840 -0.031 0.000 1.739 74 L CB 1.222 43.176 42.059 -0.175 0.000 2.459 74 L HN -0.169 8.149 8.230 0.148 0.000 0.586 75 F N -1.291 118.667 119.950 0.012 0.000 2.749 75 F HA 0.584 5.116 4.527 0.009 0.000 0.380 75 F C -1.959 173.849 175.800 0.014 0.000 1.365 75 F CA -3.797 54.210 58.000 0.011 0.000 1.186 75 F CB -2.511 36.495 39.000 0.010 0.000 1.080 75 F HN -0.432 8.110 8.300 0.403 0.000 0.513 76 P HA 0.020 4.504 4.420 0.108 0.000 0.282 76 P C -0.552 176.767 177.300 0.031 0.000 1.286 76 P CA -0.629 62.545 63.100 0.124 0.000 0.777 76 P CB 0.586 32.353 31.700 0.112 0.000 1.184 77 N N -2.341 116.362 118.700 0.005 0.000 2.445 77 N HA -0.042 4.681 4.740 -0.028 0.000 0.264 77 N C 0.199 175.712 175.510 0.006 0.000 1.227 77 N CA 0.066 53.109 53.050 -0.012 0.000 0.963 77 N CB 0.275 38.750 38.487 -0.020 0.000 1.188 77 N HN 0.063 8.452 8.380 0.015 0.000 0.491 78 G N -2.277 106.523 108.800 0.000 0.000 2.466 78 G HA2 -0.050 3.914 3.960 0.007 0.000 0.291 78 G HA3 -0.050 3.917 3.960 0.011 0.000 0.291 78 G C -1.008 173.893 174.900 0.002 0.000 1.460 78 G CA -0.014 45.090 45.100 0.006 0.000 0.791 78 G HN 0.124 8.409 8.290 -0.008 0.000 0.505 79 G N -0.534 108.268 108.800 0.003 0.000 2.568 79 G HA2 -0.119 3.842 3.960 0.003 0.000 0.222 79 G HA3 -0.119 3.841 3.960 0.001 0.000 0.222 79 G C -1.446 173.453 174.900 -0.000 0.000 1.321 79 G CA -0.480 44.621 45.100 0.002 0.000 0.893 79 G HN -0.071 8.222 8.290 0.006 0.000 0.569 80 I N 0.000 120.569 120.570 -0.001 0.000 2.984 80 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 80 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 80 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 80 I HN 0.000 8.209 8.210 -0.001 0.000 0.494