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_F 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 0.000 174.905 174.900 0.009 0.000 0.946 76 G CA 0.000 45.105 45.100 0.008 0.000 0.502 77 P HA -0.027 nan 4.420 nan 0.000 0.219 77 P C 1.168 178.472 177.300 0.008 0.000 1.146 77 P CA 0.775 63.879 63.100 0.007 0.000 0.808 77 P CB 0.392 32.095 31.700 0.005 0.000 0.779 78 L N -1.286 119.942 121.223 0.009 0.000 2.700 78 L HA 0.454 4.794 4.340 -0.000 0.000 0.234 78 L C 0.827 177.706 176.870 0.014 0.000 1.156 78 L CA 0.448 55.294 54.840 0.010 0.000 0.946 78 L CB -0.474 41.591 42.059 0.010 0.000 1.216 78 L HN 0.132 nan 8.230 nan 0.000 0.493 79 G N -0.888 107.921 108.800 0.014 0.000 2.712 79 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 79 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 79 G C -0.127 174.786 174.900 0.022 0.000 1.181 79 G CA -0.337 44.774 45.100 0.019 0.000 0.762 79 G HN 0.415 nan 8.290 nan 0.000 0.641 80 S N 0.165 115.879 115.700 0.023 0.000 2.634 80 S HA 0.517 4.987 4.470 -0.000 0.000 0.261 80 S C 1.219 175.838 174.600 0.032 0.000 1.271 80 S CA 0.515 58.728 58.200 0.022 0.000 0.985 80 S CB 1.643 64.854 63.200 0.018 0.000 0.968 80 S HN 0.803 nan 8.310 nan 0.000 0.568 81 E N 0.663 120.878 120.200 0.024 0.000 2.085 81 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 81 E C 2.026 178.661 176.600 0.058 0.000 0.994 81 E CA 1.631 58.050 56.400 0.031 0.000 0.801 81 E CB -0.161 29.538 29.700 -0.002 0.000 0.743 81 E HN 0.734 nan 8.360 nan 0.000 0.453 82 E N 0.666 120.892 120.200 0.044 0.000 2.031 82 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 82 E C 2.081 178.750 176.600 0.115 0.000 0.994 82 E CA 1.098 57.542 56.400 0.074 0.000 0.800 82 E CB -0.048 29.678 29.700 0.043 0.000 0.752 82 E HN 0.298 nan 8.360 nan 0.000 0.447 83 E N 0.837 121.081 120.200 0.074 0.000 2.058 83 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 83 E C 2.231 178.874 176.600 0.072 0.000 0.997 83 E CA 1.121 57.558 56.400 0.063 0.000 0.801 83 E CB -0.103 29.620 29.700 0.039 0.000 0.746 83 E HN 0.279 nan 8.360 nan 0.000 0.450 84 Q N -0.264 119.584 119.800 0.081 0.000 2.124 84 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 84 Q C 2.027 178.096 176.000 0.115 0.000 0.977 84 Q CA 1.206 57.057 55.803 0.080 0.000 0.850 84 Q CB -0.185 28.598 28.738 0.076 0.000 0.901 84 Q HN 0.242 nan 8.270 nan 0.000 0.429 85 F N 0.877 120.827 119.950 -0.000 0.000 2.146 85 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 85 F C 2.133 177.933 175.800 -0.000 0.000 1.096 85 F CA 1.227 59.227 58.000 -0.000 0.000 1.275 85 F CB -0.350 38.650 39.000 -0.000 0.000 1.008 85 F HN -0.002 nan 8.300 nan 0.000 0.480 86 A N 0.089 122.967 122.820 0.097 0.000 1.902 86 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 86 A C 2.099 179.643 177.584 -0.067 0.000 1.181 86 A CA 1.709 53.744 52.037 -0.004 0.000 0.623 86 A CB -1.243 17.789 19.000 0.054 0.000 0.818 86 A HN 0.458 nan 8.150 nan 0.000 0.443 87 L N -0.217 120.986 121.223 -0.033 0.000 2.046 87 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 87 L C 2.654 179.477 176.870 -0.078 0.000 1.077 87 L CA 2.153 56.968 54.840 -0.041 0.000 0.747 87 L CB -0.811 41.239 42.059 -0.014 0.000 0.896 87 L HN 0.339 nan 8.230 nan 0.000 0.432 88 A N -0.677 122.076 122.820 -0.111 0.000 1.933 88 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 88 A C 2.269 179.732 177.584 -0.201 0.000 1.175 88 A CA 1.875 53.826 52.037 -0.143 0.000 0.628 88 A CB -0.804 18.104 19.000 -0.154 0.000 0.814 88 A HN 0.504 nan 8.150 nan 0.000 0.444 89 L N -0.545 120.501 121.223 -0.294 0.000 2.017 89 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 89 L C 2.663 179.446 176.870 -0.145 0.000 1.073 89 L CA 1.996 56.675 54.840 -0.268 0.000 0.745 89 L CB -0.471 41.404 42.059 -0.307 0.000 0.894 89 L HN 0.508 nan 8.230 nan 0.000 0.432 90 K N 0.553 120.886 120.400 -0.111 0.000 1.978 90 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 90 K C 2.189 178.754 176.600 -0.059 0.000 1.049 90 K CA 1.869 58.114 56.287 -0.069 0.000 0.939 90 K CB -0.194 32.276 32.500 -0.050 0.000 0.721 90 K HN 0.142 nan 8.250 nan 0.000 0.441 91 M N 0.633 120.197 119.600 -0.059 0.000 2.144 91 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 91 M C 2.491 178.763 176.300 -0.048 0.000 1.067 91 M CA 1.813 57.085 55.300 -0.046 0.000 1.095 91 M CB -0.301 32.273 32.600 -0.043 0.000 1.365 91 M HN 0.276 nan 8.290 nan 0.000 0.406 92 S N -0.197 115.464 115.700 -0.065 0.000 2.402 92 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 92 S C 1.870 176.441 174.600 -0.048 0.000 1.021 92 S CA 1.078 59.242 58.200 -0.059 0.000 0.974 92 S CB -0.123 63.029 63.200 -0.080 0.000 0.800 92 S HN 0.363 nan 8.310 nan 0.000 0.484 93 E N 1.159 121.328 120.200 -0.051 0.000 2.107 93 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 93 E C 2.288 178.871 176.600 -0.029 0.000 0.982 93 E CA 0.966 57.343 56.400 -0.039 0.000 0.809 93 E CB -0.294 29.382 29.700 -0.040 0.000 0.756 93 E HN 0.727 nan 8.360 nan 0.000 0.459 94 Q N 0.217 119.999 119.800 -0.029 0.000 2.119 94 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 94 Q C 2.055 178.043 176.000 -0.020 0.000 0.972 94 Q CA 0.744 56.534 55.803 -0.022 0.000 0.847 94 Q CB -0.065 28.660 28.738 -0.022 0.000 0.903 94 Q HN 0.155 nan 8.270 nan 0.000 0.433 95 E N 0.970 121.157 120.200 -0.022 0.000 2.110 95 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 95 E C 1.952 178.542 176.600 -0.017 0.000 0.988 95 E CA 1.088 57.477 56.400 -0.019 0.000 0.804 95 E CB 0.002 29.689 29.700 -0.021 0.000 0.745 95 E HN 0.336 nan 8.360 nan 0.000 0.458 96 A N 1.103 123.912 122.820 -0.019 0.000 1.930 96 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 96 A C 2.194 179.770 177.584 -0.013 0.000 1.175 96 A CA 1.267 53.294 52.037 -0.016 0.000 0.627 96 A CB -0.351 18.638 19.000 -0.018 0.000 0.815 96 A HN 0.128 nan 8.150 nan 0.000 0.443 97 R N -0.257 120.235 120.500 -0.014 0.000 2.066 97 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 97 R C 2.122 178.416 176.300 -0.010 0.000 1.131 97 R CA 1.538 57.631 56.100 -0.011 0.000 0.955 97 R CB -0.343 29.950 30.300 -0.012 0.000 0.851 97 R HN 0.665 nan 8.270 nan 0.000 0.432 98 E N 0.246 120.440 120.200 -0.010 0.000 2.110 98 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 98 E C 2.068 178.663 176.600 -0.008 0.000 0.988 98 E CA 1.318 57.713 56.400 -0.009 0.000 0.804 98 E CB -0.045 29.649 29.700 -0.009 0.000 0.745 98 E HN 0.115 nan 8.360 nan 0.000 0.458 99 V N 2.580 122.489 119.914 -0.009 0.000 2.295 99 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 99 V C 2.387 178.477 176.094 -0.006 0.000 1.049 99 V CA 1.911 64.206 62.300 -0.007 0.000 1.024 99 V CB -0.670 31.148 31.823 -0.008 0.000 0.648 99 V HN 0.403 nan 8.190 nan 0.000 0.447 100 N N 0.693 119.389 118.700 -0.007 0.000 2.120 100 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 100 N C 1.548 177.055 175.510 -0.005 0.000 1.024 100 N CA 1.819 54.865 53.050 -0.006 0.000 0.852 100 N CB -0.259 38.224 38.487 -0.006 0.000 1.003 100 N HN 0.495 nan 8.380 nan 0.000 0.424 101 N N 0.912 119.609 118.700 -0.006 0.000 2.188 101 N HA -0.158 4.581 4.740 -0.000 0.000 0.184 101 N C 1.721 177.228 175.510 -0.004 0.000 1.018 101 N CA 0.852 53.900 53.050 -0.005 0.000 0.858 101 N CB -0.404 38.080 38.487 -0.005 0.000 0.989 101 N HN 0.445 nan 8.380 nan 0.000 0.426 102 Q N 1.166 120.964 119.800 -0.005 0.000 2.119 102 Q HA -0.029 4.311 4.340 -0.000 0.000 0.201 102 Q C 1.563 177.561 176.000 -0.004 0.000 0.972 102 Q CA 1.229 57.030 55.803 -0.004 0.000 0.847 102 Q CB 0.132 28.867 28.738 -0.005 0.000 0.903 102 Q HN 0.423 nan 8.270 nan 0.000 0.433 103 E N -0.262 119.935 120.200 -0.004 0.000 2.072 103 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 103 E C 1.859 178.457 176.600 -0.003 0.000 0.982 103 E CA 1.084 57.482 56.400 -0.003 0.000 0.803 103 E CB 0.029 29.727 29.700 -0.004 0.000 0.755 103 E HN 0.457 nan 8.360 nan 0.000 0.453 104 E N 1.020 121.218 120.200 -0.003 0.000 2.106 104 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 104 E C 2.022 178.621 176.600 -0.003 0.000 0.984 104 E CA 0.698 57.096 56.400 -0.003 0.000 0.806 104 E CB -0.008 29.690 29.700 -0.003 0.000 0.750 104 E HN 0.067 nan 8.360 nan 0.000 0.458 105 K N 1.397 121.795 120.400 -0.003 0.000 2.097 105 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 105 K C 2.038 178.636 176.600 -0.002 0.000 1.049 105 K CA 1.353 57.638 56.287 -0.003 0.000 0.933 105 K CB 0.108 32.607 32.500 -0.003 0.000 0.717 105 K HN 0.028 nan 8.250 nan 0.000 0.442 106 E N 0.622 120.820 120.200 -0.002 0.000 2.112 106 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 106 E C 1.746 178.345 176.600 -0.002 0.000 0.979 106 E CA 1.064 57.463 56.400 -0.002 0.000 0.814 106 E CB 0.101 29.800 29.700 -0.002 0.000 0.762 106 E HN 0.519 nan 8.360 nan 0.000 0.460 107 E N 0.518 120.717 120.200 -0.002 0.000 2.268 107 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 107 E C 1.898 178.497 176.600 -0.002 0.000 0.995 107 E CA 1.038 57.437 56.400 -0.002 0.000 0.836 107 E CB -0.120 29.579 29.700 -0.002 0.000 0.763 107 E HN 0.307 nan 8.360 nan 0.000 0.491 108 E N 1.354 121.553 120.200 -0.002 0.000 2.072 108 E HA -0.125 4.224 4.350 -0.000 0.000 0.190 108 E C 2.207 178.806 176.600 -0.002 0.000 0.982 108 E CA 0.592 56.991 56.400 -0.002 0.000 0.803 108 E CB -0.032 29.667 29.700 -0.002 0.000 0.755 108 E HN 0.345 nan 8.360 nan 0.000 0.453 109 L N 0.568 121.791 121.223 -0.002 0.000 2.093 109 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 109 L C 2.607 179.476 176.870 -0.001 0.000 1.085 109 L CA 0.372 55.211 54.840 -0.001 0.000 0.755 109 L CB -0.342 41.716 42.059 -0.002 0.000 0.904 109 L HN 0.249 nan 8.230 nan 0.000 0.435 110 L N -0.053 121.169 121.223 -0.001 0.000 2.017 110 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 110 L C 2.773 179.642 176.870 -0.001 0.000 1.073 110 L CA 1.736 56.576 54.840 -0.001 0.000 0.745 110 L CB -0.414 41.644 42.059 -0.001 0.000 0.894 110 L HN 0.085 nan 8.230 nan 0.000 0.432 111 R N -0.827 119.672 120.500 -0.001 0.000 2.096 111 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 111 R C 2.347 178.647 176.300 -0.001 0.000 1.127 111 R CA 1.619 57.718 56.100 -0.001 0.000 0.968 111 R CB -0.289 30.010 30.300 -0.001 0.000 0.861 111 R HN 0.321 nan 8.270 nan 0.000 0.440 112 K N 0.393 120.792 120.400 -0.001 0.000 2.057 112 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 112 K C 2.042 178.641 176.600 -0.001 0.000 1.050 112 K CA 1.342 57.629 56.287 -0.001 0.000 0.935 112 K CB -0.063 32.436 32.500 -0.001 0.000 0.715 112 K HN 0.150 nan 8.250 nan 0.000 0.439 113 A N 1.106 123.926 122.820 -0.001 0.000 1.933 113 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 113 A C 2.057 179.640 177.584 -0.001 0.000 1.175 113 A CA 1.296 53.332 52.037 -0.001 0.000 0.628 113 A CB -0.525 18.474 19.000 -0.001 0.000 0.814 113 A HN 0.321 nan 8.150 nan 0.000 0.444 114 I N -0.353 120.217 120.570 -0.001 0.000 2.179 114 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 114 I C 2.969 179.086 176.117 -0.001 0.000 1.088 114 I CA 1.159 62.458 61.300 -0.001 0.000 1.357 114 I CB -0.280 37.719 38.000 -0.001 0.000 1.051 114 I HN 0.368 nan 8.210 nan 0.000 0.409 115 A N -0.014 122.806 122.820 -0.001 0.000 1.930 115 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 115 A C 2.167 179.751 177.584 -0.001 0.000 1.175 115 A CA 1.784 53.820 52.037 -0.001 0.000 0.627 115 A CB -0.485 18.514 19.000 -0.001 0.000 0.815 115 A HN 0.372 nan 8.150 nan 0.000 0.443 116 E N 0.627 120.827 120.200 -0.001 0.000 2.077 116 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 116 E C 2.197 178.796 176.600 -0.001 0.000 0.989 116 E CA 1.628 58.028 56.400 -0.001 0.000 0.800 116 E CB -0.261 29.438 29.700 -0.001 0.000 0.746 116 E HN 0.695 nan 8.360 nan 0.000 0.452 117 S N -0.583 115.117 115.700 -0.001 0.000 2.507 117 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 117 S C 1.516 176.115 174.600 -0.001 0.000 0.988 117 S CA 0.639 58.839 58.200 -0.001 0.000 0.944 117 S CB -0.173 63.026 63.200 -0.001 0.000 0.762 117 S HN 0.296 nan 8.310 nan 0.000 0.526 118 L N 0.542 121.764 121.223 -0.001 0.000 2.728 118 L HA 0.351 4.691 4.340 -0.000 0.000 0.238 118 L C 1.227 178.096 176.870 -0.000 0.000 1.143 118 L CA -0.164 54.675 54.840 -0.000 0.000 0.937 118 L CB -0.153 41.906 42.059 -0.000 0.000 1.225 118 L HN 0.180 nan 8.230 nan 0.000 0.507 119 N N -0.674 118.026 118.700 -0.000 0.000 2.422 119 N HA 0.062 4.802 4.740 -0.000 0.000 0.181 119 N C 0.323 175.833 175.510 -0.000 0.000 1.080 119 N CA 0.254 53.303 53.050 -0.000 0.000 0.893 119 N CB 0.593 39.080 38.487 -0.000 0.000 0.973 119 N HN 0.124 nan 8.380 nan 0.000 0.456 120 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