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 3a1q_1_C DATA FIRST_RESID 76 DATA SEQUENCE GPLGSEEEQF ALALKMSEQE AREVNNQEEK EEELLRKAIA ESLNS 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 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G C 0.000 174.900 174.900 0.001 0.000 0.946 76 G CA 0.000 45.100 45.100 0.000 0.000 0.502 77 P HA 0.353 nan 4.420 nan 0.000 0.262 77 P C 0.388 177.690 177.300 0.002 0.000 1.182 77 P CA 0.039 63.140 63.100 0.001 0.000 0.761 77 P CB 0.621 32.321 31.700 -0.001 0.000 0.795 78 L N 0.643 121.868 121.223 0.004 0.000 2.953 78 L HA 0.441 4.781 4.340 -0.000 0.000 0.258 78 L C 0.914 177.788 176.870 0.007 0.000 1.100 78 L CA 0.447 55.290 54.840 0.005 0.000 0.971 78 L CB -0.955 41.107 42.059 0.004 0.000 1.474 78 L HN 0.318 nan 8.230 nan 0.000 0.540 79 G N 0.089 108.893 108.800 0.008 0.000 2.621 79 G HA2 0.416 4.376 3.960 -0.000 0.000 0.271 79 G HA3 0.416 4.376 3.960 -0.000 0.000 0.271 79 G C -0.676 174.232 174.900 0.013 0.000 1.236 79 G CA 0.114 45.221 45.100 0.012 0.000 0.958 79 G HN 0.165 nan 8.290 nan 0.000 0.512 80 S N -1.398 114.314 115.700 0.019 0.000 2.566 80 S HA 0.220 4.690 4.470 -0.000 0.000 0.324 80 S C 0.861 175.482 174.600 0.035 0.000 1.081 80 S CA -0.445 57.769 58.200 0.023 0.000 1.105 80 S CB 1.380 64.595 63.200 0.025 0.000 0.981 80 S HN 0.737 nan 8.310 nan 0.000 0.464 81 E N 3.284 123.500 120.200 0.027 0.000 2.017 81 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 81 E C 0.994 177.639 176.600 0.077 0.000 0.997 81 E CA 1.191 57.612 56.400 0.035 0.000 0.804 81 E CB -0.034 29.663 29.700 -0.005 0.000 0.757 81 E HN 0.687 nan 8.360 nan 0.000 0.448 82 E N 0.385 120.615 120.200 0.050 0.000 2.338 82 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 82 E C 1.729 178.431 176.600 0.170 0.000 1.007 82 E CA 0.616 57.081 56.400 0.109 0.000 0.849 82 E CB 0.010 29.733 29.700 0.037 0.000 0.774 82 E HN 0.464 nan 8.360 nan 0.000 0.506 83 E N 0.976 121.239 120.200 0.105 0.000 2.051 83 E HA -0.162 4.188 4.350 -0.000 0.000 0.189 83 E C 2.020 178.668 176.600 0.081 0.000 0.979 83 E CA 0.804 57.251 56.400 0.079 0.000 0.803 83 E CB 0.133 29.862 29.700 0.048 0.000 0.761 83 E HN 0.304 nan 8.360 nan 0.000 0.451 84 Q N -0.487 119.367 119.800 0.089 0.000 2.297 84 Q HA -0.128 4.211 4.340 -0.000 0.000 0.204 84 Q C 1.988 178.047 176.000 0.098 0.000 0.962 84 Q CA 0.743 56.589 55.803 0.072 0.000 0.879 84 Q CB -0.394 28.383 28.738 0.064 0.000 0.947 84 Q HN 0.277 nan 8.270 nan 0.000 0.462 85 F N 2.293 122.243 119.950 -0.000 0.000 2.113 85 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 85 F C 2.341 178.141 175.800 -0.000 0.000 1.103 85 F CA 1.293 59.293 58.000 -0.000 0.000 1.248 85 F CB -0.439 38.561 39.000 -0.000 0.000 0.999 85 F HN 0.125 nan 8.300 nan 0.000 0.475 86 A N 0.367 123.217 122.820 0.049 0.000 1.902 86 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 86 A C 2.116 179.645 177.584 -0.091 0.000 1.181 86 A CA 1.720 53.731 52.037 -0.044 0.000 0.623 86 A CB -1.310 17.717 19.000 0.045 0.000 0.818 86 A HN 0.492 nan 8.150 nan 0.000 0.443 87 L N -0.094 121.101 121.223 -0.047 0.000 2.012 87 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 87 L C 2.669 179.490 176.870 -0.082 0.000 1.073 87 L CA 2.327 57.138 54.840 -0.047 0.000 0.748 87 L CB -0.921 41.127 42.059 -0.019 0.000 0.891 87 L HN 0.347 nan 8.230 nan 0.000 0.431 88 A N -0.582 122.170 122.820 -0.112 0.000 1.933 88 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 88 A C 2.262 179.738 177.584 -0.180 0.000 1.175 88 A CA 1.976 53.933 52.037 -0.132 0.000 0.628 88 A CB -0.873 18.044 19.000 -0.139 0.000 0.814 88 A HN 0.530 nan 8.150 nan 0.000 0.444 89 L N -0.868 120.190 121.223 -0.274 0.000 2.017 89 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 89 L C 2.670 179.457 176.870 -0.139 0.000 1.073 89 L CA 1.998 56.686 54.840 -0.253 0.000 0.745 89 L CB -0.526 41.340 42.059 -0.321 0.000 0.894 89 L HN 0.437 nan 8.230 nan 0.000 0.432 90 K N 0.254 120.588 120.400 -0.110 0.000 2.025 90 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 90 K C 2.233 178.799 176.600 -0.056 0.000 1.049 90 K CA 1.414 57.660 56.287 -0.068 0.000 0.933 90 K CB -0.032 32.438 32.500 -0.050 0.000 0.714 90 K HN 0.181 nan 8.250 nan 0.000 0.438 91 M N -0.093 119.473 119.600 -0.056 0.000 2.159 91 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 91 M C 2.416 178.689 176.300 -0.044 0.000 1.063 91 M CA 1.283 56.558 55.300 -0.043 0.000 1.110 91 M CB -0.200 32.377 32.600 -0.039 0.000 1.374 91 M HN 0.140 nan 8.290 nan 0.000 0.411 92 S N 0.077 115.742 115.700 -0.058 0.000 2.383 92 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 92 S C 1.703 176.276 174.600 -0.045 0.000 1.026 92 S CA 1.673 59.841 58.200 -0.054 0.000 0.981 92 S CB -0.103 63.053 63.200 -0.072 0.000 0.818 92 S HN 0.457 nan 8.310 nan 0.000 0.472 93 E N 1.324 121.494 120.200 -0.051 0.000 2.023 93 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 93 E C 2.122 178.705 176.600 -0.029 0.000 1.003 93 E CA 1.931 58.307 56.400 -0.040 0.000 0.809 93 E CB -0.556 29.118 29.700 -0.043 0.000 0.755 93 E HN 0.609 nan 8.360 nan 0.000 0.449 94 Q N 0.069 119.852 119.800 -0.029 0.000 2.077 94 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 94 Q C 2.331 178.320 176.000 -0.019 0.000 0.989 94 Q CA 2.010 57.800 55.803 -0.022 0.000 0.853 94 Q CB -0.273 28.452 28.738 -0.021 0.000 0.907 94 Q HN 0.462 nan 8.270 nan 0.000 0.418 95 E N 0.365 120.552 120.200 -0.021 0.000 2.118 95 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 95 E C 1.950 178.540 176.600 -0.016 0.000 0.992 95 E CA 1.016 57.405 56.400 -0.018 0.000 0.804 95 E CB -0.157 29.531 29.700 -0.020 0.000 0.741 95 E HN 0.385 nan 8.360 nan 0.000 0.458 96 A N 1.243 124.052 122.820 -0.019 0.000 1.929 96 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 96 A C 2.035 179.612 177.584 -0.013 0.000 1.176 96 A CA 1.034 53.061 52.037 -0.016 0.000 0.628 96 A CB -0.262 18.727 19.000 -0.018 0.000 0.816 96 A HN 0.055 nan 8.150 nan 0.000 0.444 97 R N -0.695 119.797 120.500 -0.014 0.000 2.115 97 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 97 R C 2.166 178.460 176.300 -0.010 0.000 1.111 97 R CA 1.174 57.267 56.100 -0.011 0.000 0.976 97 R CB -0.160 30.132 30.300 -0.012 0.000 0.870 97 R HN 0.465 nan 8.270 nan 0.000 0.445 98 E N 0.644 120.838 120.200 -0.010 0.000 2.047 98 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 98 E C 2.032 178.628 176.600 -0.008 0.000 0.987 98 E CA 1.064 57.459 56.400 -0.009 0.000 0.799 98 E CB -0.087 29.607 29.700 -0.009 0.000 0.752 98 E HN 0.054 nan 8.360 nan 0.000 0.449 99 V N 2.577 122.486 119.914 -0.008 0.000 2.287 99 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 99 V C 2.531 178.621 176.094 -0.006 0.000 1.053 99 V CA 2.020 64.315 62.300 -0.007 0.000 1.027 99 V CB -0.679 31.139 31.823 -0.008 0.000 0.646 99 V HN 0.374 nan 8.190 nan 0.000 0.447 100 N N 0.662 119.358 118.700 -0.007 0.000 2.084 100 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 100 N C 1.816 177.322 175.510 -0.005 0.000 1.030 100 N CA 2.041 55.088 53.050 -0.006 0.000 0.849 100 N CB -0.269 38.215 38.487 -0.006 0.000 1.012 100 N HN 0.594 nan 8.380 nan 0.000 0.423 101 N N 0.599 119.296 118.700 -0.006 0.000 2.149 101 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 101 N C 1.818 177.326 175.510 -0.004 0.000 1.019 101 N CA 1.454 54.502 53.050 -0.005 0.000 0.857 101 N CB -0.275 38.209 38.487 -0.005 0.000 0.997 101 N HN 0.209 nan 8.380 nan 0.000 0.426 102 Q N 0.867 120.665 119.800 -0.005 0.000 2.020 102 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 102 Q C 1.639 177.637 176.000 -0.004 0.000 0.982 102 Q CA 1.853 57.653 55.803 -0.004 0.000 0.838 102 Q CB -0.356 28.379 28.738 -0.004 0.000 0.899 102 Q HN 0.548 nan 8.270 nan 0.000 0.423 103 E N -0.032 120.166 120.200 -0.004 0.000 2.118 103 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 103 E C 1.941 178.539 176.600 -0.003 0.000 0.992 103 E CA 1.249 57.648 56.400 -0.003 0.000 0.804 103 E CB -0.113 29.585 29.700 -0.003 0.000 0.741 103 E HN 0.511 nan 8.360 nan 0.000 0.458 104 E N 1.181 121.379 120.200 -0.003 0.000 2.072 104 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 104 E C 1.795 178.393 176.600 -0.003 0.000 0.985 104 E CA 1.032 57.430 56.400 -0.003 0.000 0.801 104 E CB 0.192 29.890 29.700 -0.003 0.000 0.750 104 E HN 0.055 nan 8.360 nan 0.000 0.452 105 K N 0.245 120.643 120.400 -0.003 0.000 2.148 105 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 105 K C 2.062 178.661 176.600 -0.002 0.000 1.050 105 K CA 1.290 57.576 56.287 -0.002 0.000 0.942 105 K CB 0.028 32.526 32.500 -0.003 0.000 0.724 105 K HN 0.159 nan 8.250 nan 0.000 0.446 106 E N 0.419 120.618 120.200 -0.002 0.000 2.150 106 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 106 E C 1.843 178.442 176.600 -0.002 0.000 0.985 106 E CA 0.678 57.077 56.400 -0.002 0.000 0.814 106 E CB 0.215 29.914 29.700 -0.002 0.000 0.752 106 E HN 0.193 nan 8.360 nan 0.000 0.466 107 E N 0.638 120.837 120.200 -0.002 0.000 2.107 107 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 107 E C 1.908 178.507 176.600 -0.002 0.000 0.982 107 E CA 0.795 57.194 56.400 -0.002 0.000 0.809 107 E CB 0.046 29.744 29.700 -0.002 0.000 0.756 107 E HN 0.142 nan 8.360 nan 0.000 0.459 108 E N 0.969 121.168 120.200 -0.002 0.000 2.077 108 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 108 E C 2.162 178.761 176.600 -0.001 0.000 0.989 108 E CA 0.939 57.338 56.400 -0.002 0.000 0.800 108 E CB -0.394 29.305 29.700 -0.002 0.000 0.746 108 E HN 0.199 nan 8.360 nan 0.000 0.452 109 L N -0.085 121.137 121.223 -0.001 0.000 2.093 109 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 109 L C 2.477 179.346 176.870 -0.001 0.000 1.085 109 L CA 0.880 55.719 54.840 -0.001 0.000 0.755 109 L CB -0.544 41.514 42.059 -0.001 0.000 0.904 109 L HN 0.262 nan 8.230 nan 0.000 0.435 110 L N 0.221 121.444 121.223 -0.001 0.000 2.046 110 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 110 L C 2.710 179.579 176.870 -0.001 0.000 1.077 110 L CA 1.668 56.507 54.840 -0.001 0.000 0.747 110 L CB -0.669 41.389 42.059 -0.001 0.000 0.896 110 L HN 0.139 nan 8.230 nan 0.000 0.432 111 R N -0.312 120.188 120.500 -0.001 0.000 2.081 111 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 111 R C 2.241 178.541 176.300 -0.001 0.000 1.131 111 R CA 1.732 57.832 56.100 -0.001 0.000 0.960 111 R CB -0.126 30.174 30.300 -0.001 0.000 0.856 111 R HN 0.369 nan 8.270 nan 0.000 0.436 112 K N -0.102 120.298 120.400 -0.001 0.000 2.097 112 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 112 K C 2.034 178.634 176.600 -0.001 0.000 1.050 112 K CA 1.325 57.612 56.287 -0.001 0.000 0.938 112 K CB -0.061 32.439 32.500 -0.001 0.000 0.718 112 K HN 0.226 nan 8.250 nan 0.000 0.442 113 A N 1.033 123.852 122.820 -0.001 0.000 1.968 113 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 113 A C 2.072 179.655 177.584 -0.001 0.000 1.169 113 A CA 1.030 53.067 52.037 -0.001 0.000 0.638 113 A CB -0.433 18.566 19.000 -0.001 0.000 0.812 113 A HN 0.147 nan 8.150 nan 0.000 0.446 114 I N -0.291 120.279 120.570 -0.001 0.000 2.202 114 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 114 I C 2.978 179.095 176.117 -0.001 0.000 1.091 114 I CA 0.996 62.296 61.300 -0.001 0.000 1.368 114 I CB -0.299 37.701 38.000 -0.001 0.000 1.058 114 I HN 0.344 nan 8.210 nan 0.000 0.410 115 A N 0.352 123.171 122.820 -0.001 0.000 1.908 115 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 115 A C 2.234 179.818 177.584 -0.001 0.000 1.181 115 A CA 1.577 53.613 52.037 -0.001 0.000 0.627 115 A CB -0.446 18.554 19.000 -0.001 0.000 0.818 115 A HN 0.348 nan 8.150 nan 0.000 0.445 116 E N 0.385 120.585 120.200 -0.001 0.000 2.051 116 E HA -0.147 4.202 4.350 -0.000 0.000 0.192 116 E C 2.459 179.059 176.600 -0.001 0.000 0.991 116 E CA 1.591 57.991 56.400 -0.001 0.000 0.799 116 E CB -0.607 29.092 29.700 -0.001 0.000 0.748 116 E HN 0.772 nan 8.360 nan 0.000 0.449 117 S N 0.109 115.809 115.700 -0.001 0.000 2.474 117 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 117 S C 1.992 176.591 174.600 -0.000 0.000 0.997 117 S CA 0.649 58.849 58.200 -0.001 0.000 0.949 117 S CB -0.184 63.016 63.200 -0.001 0.000 0.766 117 S HN 0.162 nan 8.310 nan 0.000 0.517 118 L N 0.172 121.395 121.223 -0.000 0.000 2.537 118 L HA 0.286 4.626 4.340 -0.000 0.000 0.224 118 L C 1.842 178.712 176.870 -0.000 0.000 1.065 118 L CA 0.169 55.009 54.840 -0.000 0.000 0.860 118 L CB -0.287 41.771 42.059 -0.000 0.000 1.086 118 L HN 0.207 nan 8.230 nan 0.000 0.482 119 N N -0.595 118.105 118.700 -0.000 0.000 2.446 119 N HA 0.059 4.799 4.740 -0.000 0.000 0.179 119 N C 0.200 175.710 175.510 -0.000 0.000 1.054 119 N CA 0.343 53.393 53.050 -0.000 0.000 0.905 119 N CB 0.669 39.155 38.487 -0.000 0.000 0.973 119 N HN 0.090 nan 8.380 nan 0.000 0.448 120 S N 0.000 115.700 115.700 -0.000 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 120 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517