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 2l5g_1_A DATA FIRST_RESID 53 DATA SEQUENCE KKEMEERMSL EETKEQILKL EEKLLALQEE KHQLFLQL 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 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K C 0.000 176.600 176.600 -0.000 0.000 0.988 53 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 53 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 54 K N 0.936 121.336 120.400 -0.000 0.000 2.380 54 K HA 0.111 4.431 4.320 -0.000 0.000 0.243 54 K C -1.042 175.558 176.600 -0.000 0.000 1.071 54 K CA -0.423 55.864 56.287 -0.000 0.000 0.942 54 K CB 0.942 33.441 32.500 -0.000 0.000 1.324 54 K HN 0.082 8.332 8.250 -0.000 0.000 0.517 55 E N -1.994 118.206 120.200 -0.000 0.000 2.539 55 E HA -0.326 4.153 4.350 -0.000 -0.129 0.253 55 E C -1.022 175.577 176.600 -0.000 0.000 1.145 55 E CA 0.728 57.127 56.400 -0.000 0.000 0.738 55 E CB -1.237 28.463 29.700 -0.000 0.000 1.308 55 E HN 0.201 8.561 8.360 -0.000 0.000 0.409 56 M N -2.775 116.825 119.600 -0.000 0.000 2.571 56 M HA -0.010 4.470 4.480 -0.000 0.000 0.259 56 M C 0.911 177.211 176.300 -0.000 0.000 1.205 56 M CA 1.825 57.125 55.300 -0.000 0.000 1.138 56 M CB 0.743 33.342 32.600 -0.000 0.000 1.329 56 M HN -0.099 8.171 8.290 -0.000 0.019 0.503 57 E N 0.154 120.354 120.200 -0.000 0.000 2.153 57 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 57 E C 1.273 177.873 176.600 -0.000 0.000 0.988 57 E CA 3.089 59.489 56.400 -0.000 0.000 0.811 57 E CB -0.424 29.276 29.700 -0.000 0.000 0.746 57 E HN 0.482 8.841 8.360 -0.000 0.000 0.466 58 E N -2.768 117.432 120.200 -0.000 0.000 2.208 58 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 58 E C 2.220 178.820 176.600 -0.000 0.000 0.988 58 E CA 2.601 59.001 56.400 -0.000 0.000 0.828 58 E CB -0.382 29.318 29.700 -0.000 0.000 0.763 58 E HN 0.243 8.581 8.360 -0.000 0.021 0.478 59 R N -1.109 119.391 120.500 -0.000 0.000 2.148 59 R HA -0.173 4.167 4.340 -0.000 0.000 0.223 59 R C 2.399 178.699 176.300 -0.000 0.000 1.088 59 R CA 2.048 58.148 56.100 -0.000 0.000 0.985 59 R CB -0.525 29.775 30.300 -0.000 0.000 0.880 59 R HN -0.706 7.432 8.270 -0.000 0.131 0.451 60 M N -1.160 118.440 119.600 -0.000 0.000 2.254 60 M HA -0.170 4.310 4.480 -0.001 0.000 0.265 60 M C 2.210 178.510 176.300 -0.000 0.000 1.066 60 M CA 2.778 58.078 55.300 -0.000 0.000 1.123 60 M CB -0.752 31.847 32.600 -0.000 0.000 1.388 60 M HN -0.597 7.569 8.290 -0.000 0.124 0.425 61 S N 0.222 115.922 115.700 -0.000 0.000 2.406 61 S HA -0.162 4.468 4.470 -0.000 -0.161 0.228 61 S C 2.100 176.700 174.600 -0.000 0.000 1.020 61 S CA 2.498 60.698 58.200 -0.000 0.000 0.965 61 S CB 0.141 63.340 63.200 -0.000 0.000 0.798 61 S HN -0.708 7.587 8.310 -0.000 0.016 0.488 62 L N 1.796 123.019 121.223 -0.000 0.000 2.217 62 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 62 L C 0.815 177.685 176.870 -0.000 0.000 1.107 62 L CA 2.617 57.456 54.840 -0.000 0.000 0.783 62 L CB -0.037 42.022 42.059 -0.000 0.000 0.919 62 L HN -0.700 7.418 8.230 -0.000 0.112 0.442 63 E N -0.917 119.283 120.200 -0.001 0.000 2.204 63 E HA -0.377 3.973 4.350 -0.001 0.000 0.194 63 E C 2.171 178.771 176.600 -0.001 0.000 0.989 63 E CA 3.283 59.682 56.400 -0.001 0.000 0.824 63 E CB -0.292 29.408 29.700 -0.001 0.000 0.756 63 E HN -0.525 7.711 8.360 -0.000 0.123 0.477 64 E N -1.859 118.341 120.200 -0.000 0.000 2.107 64 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 64 E C 2.331 178.931 176.600 -0.000 0.000 0.982 64 E CA 2.661 59.061 56.400 -0.000 0.000 0.809 64 E CB -0.120 29.579 29.700 -0.000 0.000 0.756 64 E HN -0.662 7.575 8.360 -0.000 0.123 0.459 65 T N 1.274 115.828 114.554 -0.000 0.000 2.904 65 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 65 T C 1.789 176.489 174.700 -0.000 0.000 1.059 65 T CA 4.351 66.451 62.100 -0.000 0.000 1.137 65 T CB -0.154 68.714 68.868 -0.000 0.000 0.879 65 T HN -0.679 7.475 8.240 -0.000 0.085 0.467 66 K N 0.180 120.579 120.400 -0.000 0.000 2.211 66 K HA -0.220 4.100 4.320 -0.001 0.000 0.203 66 K C 1.949 178.549 176.600 -0.001 0.000 1.050 66 K CA 3.094 59.381 56.287 -0.001 0.000 0.945 66 K CB -0.258 32.242 32.500 -0.001 0.000 0.732 66 K HN -0.574 7.656 8.250 -0.000 0.020 0.451 67 E N -1.773 118.426 120.200 -0.001 0.000 2.150 67 E HA -0.287 4.062 4.350 -0.001 0.000 0.193 67 E C 2.303 178.903 176.600 -0.001 0.000 0.985 67 E CA 3.301 59.700 56.400 -0.001 0.000 0.814 67 E CB -0.712 28.988 29.700 -0.001 0.000 0.752 67 E HN -0.455 7.778 8.360 -0.001 0.127 0.466 68 Q N -0.722 119.078 119.800 -0.000 0.000 2.187 68 Q HA -0.142 4.198 4.340 -0.000 0.000 0.199 68 Q C 2.442 178.442 176.000 -0.000 0.000 0.957 68 Q CA 2.346 58.149 55.803 -0.000 0.000 0.857 68 Q CB -0.386 28.352 28.738 0.000 0.000 0.929 68 Q HN -0.677 7.477 8.270 -0.000 0.116 0.453 69 I N -0.271 120.298 120.570 -0.000 0.000 2.617 69 I HA -0.379 3.791 4.170 0.000 0.000 0.256 69 I C 1.739 177.856 176.117 -0.001 0.000 1.167 69 I CA 3.206 64.506 61.300 -0.000 0.000 1.469 69 I CB 0.024 38.024 38.000 -0.000 0.000 1.098 69 I HN -0.639 7.479 8.210 -0.000 0.093 0.436 70 L N -0.423 120.799 121.223 -0.001 0.000 2.156 70 L HA -0.249 4.090 4.340 -0.002 0.000 0.208 70 L C 1.492 178.361 176.870 -0.002 0.000 1.095 70 L CA 2.463 57.302 54.840 -0.002 0.000 0.770 70 L CB 0.024 42.082 42.059 -0.002 0.000 0.914 70 L HN -0.022 8.187 8.230 -0.001 0.020 0.439 71 K N -0.663 119.736 120.400 -0.001 0.000 2.148 71 K HA -0.283 4.036 4.320 -0.002 0.000 0.204 71 K C 2.003 178.603 176.600 -0.001 0.000 1.050 71 K CA 2.168 58.455 56.287 -0.001 0.000 0.942 71 K CB -0.701 31.798 32.500 -0.001 0.000 0.724 71 K HN -0.743 7.506 8.250 -0.001 0.000 0.446 72 L N -2.324 118.899 121.223 -0.000 0.000 2.131 72 L HA -0.350 3.991 4.340 0.001 0.000 0.210 72 L C 1.652 178.522 176.870 0.000 0.000 1.092 72 L CA 2.910 57.750 54.840 0.001 0.000 0.759 72 L CB -0.289 41.770 42.059 0.001 0.000 0.903 72 L HN -0.511 7.602 8.230 -0.000 0.116 0.435 73 E N -1.812 118.388 120.200 -0.001 0.000 2.110 73 E HA -0.384 3.966 4.350 -0.001 0.000 0.193 73 E C 2.530 179.128 176.600 -0.003 0.000 0.988 73 E CA 3.329 59.727 56.400 -0.002 0.000 0.804 73 E CB -0.486 29.212 29.700 -0.003 0.000 0.745 73 E HN -0.404 7.828 8.360 -0.001 0.127 0.458 74 E N -0.707 119.491 120.200 -0.003 0.000 2.158 74 E HA -0.196 4.150 4.350 -0.006 0.000 0.191 74 E C 2.206 178.804 176.600 -0.003 0.000 0.982 74 E CA 2.356 58.753 56.400 -0.004 0.000 0.823 74 E CB -0.021 29.676 29.700 -0.004 0.000 0.766 74 E HN -0.540 7.709 8.360 -0.003 0.109 0.468 75 K N -0.035 120.365 120.400 -0.001 0.000 2.167 75 K HA -0.185 4.136 4.320 0.002 0.000 0.203 75 K C 2.541 179.143 176.600 0.003 0.000 1.052 75 K CA 2.868 59.156 56.287 0.002 0.000 0.956 75 K CB 0.092 32.594 32.500 0.002 0.000 0.735 75 K HN -0.547 7.589 8.250 -0.001 0.113 0.451 76 L N -0.217 121.008 121.223 0.003 0.000 2.179 76 L HA -0.188 4.156 4.340 0.007 0.000 0.208 76 L C 1.089 177.962 176.870 0.004 0.000 1.096 76 L CA 2.650 57.493 54.840 0.005 0.000 0.779 76 L CB 0.070 42.131 42.059 0.003 0.000 0.922 76 L HN 0.129 8.243 8.230 0.001 0.116 0.443 77 L N -2.029 119.194 121.223 -0.000 0.000 2.179 77 L HA -0.318 4.021 4.340 -0.003 0.000 0.208 77 L C 1.606 178.473 176.870 -0.003 0.000 1.096 77 L CA 2.776 57.614 54.840 -0.004 0.000 0.779 77 L CB -0.417 41.636 42.059 -0.010 0.000 0.922 77 L HN -0.461 7.769 8.230 -0.001 0.000 0.443 78 A N -0.588 122.231 122.820 -0.001 0.000 1.968 78 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 78 A C 2.009 179.600 177.584 0.011 0.000 1.169 78 A CA 2.955 54.992 52.037 0.001 0.000 0.638 78 A CB -0.778 18.223 19.000 0.001 0.000 0.812 78 A HN -0.421 7.711 8.150 -0.001 0.018 0.446 79 L N -1.763 119.469 121.223 0.014 0.000 2.056 79 L HA -0.291 4.064 4.340 0.024 0.000 0.207 79 L C 2.137 179.027 176.870 0.034 0.000 1.078 79 L CA 2.986 57.840 54.840 0.023 0.000 0.749 79 L CB -0.925 41.145 42.059 0.019 0.000 0.901 79 L HN -0.605 7.517 8.230 0.010 0.114 0.433 80 Q N -1.937 117.881 119.800 0.030 0.000 2.167 80 Q HA -0.343 4.029 4.340 0.053 0.000 0.202 80 Q C 2.646 178.685 176.000 0.064 0.000 0.970 80 Q CA 3.275 59.104 55.803 0.044 0.000 0.855 80 Q CB -0.214 28.540 28.738 0.027 0.000 0.911 80 Q HN -0.648 7.634 8.270 0.020 0.000 0.438 81 E N -1.099 119.124 120.200 0.037 0.000 2.150 81 E HA -0.298 4.063 4.350 0.017 0.000 0.193 81 E C 2.200 178.850 176.600 0.084 0.000 0.985 81 E CA 3.071 59.489 56.400 0.030 0.000 0.814 81 E CB -0.363 29.327 29.700 -0.018 0.000 0.752 81 E HN -0.613 7.648 8.360 0.020 0.112 0.466 82 E N -0.740 119.503 120.200 0.071 0.000 2.047 82 E HA -0.256 4.136 4.350 0.071 0.000 0.191 82 E C 2.226 178.895 176.600 0.115 0.000 0.987 82 E CA 2.604 59.050 56.400 0.078 0.000 0.799 82 E CB -0.203 29.529 29.700 0.053 0.000 0.752 82 E HN -0.661 7.604 8.360 0.053 0.126 0.449 83 K N -1.215 119.260 120.400 0.125 0.000 2.147 83 K HA -0.326 4.074 4.320 0.133 0.000 0.205 83 K C 2.029 178.782 176.600 0.254 0.000 1.049 83 K CA 2.812 59.196 56.287 0.162 0.000 0.936 83 K CB -0.192 32.395 32.500 0.144 0.000 0.722 83 K HN -0.789 7.523 8.250 0.104 0.000 0.446 84 H N -0.787 118.353 119.070 0.117 0.000 2.421 84 H HA -0.254 4.358 4.556 0.094 0.000 0.298 84 H C 1.949 177.368 175.328 0.152 0.000 1.087 84 H CA 3.162 59.269 56.048 0.099 0.000 1.330 84 H CB 0.316 30.074 29.762 -0.006 0.000 1.388 84 H HN -0.550 7.774 8.280 0.258 0.111 0.526 85 Q N -1.527 118.451 119.800 0.296 0.000 2.167 85 Q HA -0.267 4.219 4.340 0.243 0.000 0.202 85 Q C 2.124 178.215 176.000 0.152 0.000 0.970 85 Q CA 2.895 58.822 55.803 0.208 0.000 0.855 85 Q CB -0.150 28.666 28.738 0.131 0.000 0.911 85 Q HN -0.481 7.806 8.270 0.253 0.134 0.438 86 L N -1.582 119.724 121.223 0.139 0.000 2.141 86 L HA -0.295 4.062 4.340 0.029 0.000 0.209 86 L C 1.996 178.874 176.870 0.014 0.000 1.094 86 L CA 2.647 57.520 54.840 0.054 0.000 0.763 86 L CB -0.280 41.796 42.059 0.028 0.000 0.908 86 L HN -0.754 7.458 8.230 0.166 0.117 0.437 87 F N -1.773 118.136 119.950 -0.068 0.000 2.171 87 F HA -0.362 4.113 4.527 -0.086 0.000 0.300 87 F C 1.528 177.284 175.800 -0.073 0.000 1.090 87 F CA 4.048 61.981 58.000 -0.110 0.000 1.293 87 F CB -0.254 38.594 39.000 -0.254 0.000 1.013 87 F HN -0.885 7.503 8.300 0.347 0.120 0.486 88 L N -2.159 119.149 121.223 0.140 0.000 2.191 88 L HA -0.241 4.156 4.340 0.095 0.000 0.212 88 L C 0.965 177.862 176.870 0.044 0.000 1.103 88 L CA 2.516 57.412 54.840 0.094 0.000 0.769 88 L CB -0.796 41.328 42.059 0.109 0.000 0.908 88 L HN -0.544 7.678 8.230 0.169 0.109 0.438 89 Q N -3.845 115.967 119.800 0.020 0.000 2.378 89 Q HA -0.083 4.257 4.340 0.000 0.000 0.216 89 Q C 0.552 176.524 176.000 -0.047 0.000 0.892 89 Q CA -0.138 55.660 55.803 -0.008 0.000 0.931 89 Q CB 1.308 30.044 28.738 -0.005 0.000 1.086 89 Q HN -0.545 7.602 8.270 0.028 0.139 0.528 90 L N 0.000 121.165 121.223 -0.096 0.000 0.000 90 L HA 0.000 4.248 4.340 -0.153 0.000 0.000 90 L CA 0.000 54.740 54.840 -0.167 0.000 0.000 90 L CB 0.000 41.838 42.059 -0.368 0.000 0.000 90 L HN 0.000 7.971 8.230 -0.091 0.204 0.000