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 1pyc_1_A DATA FIRST_RESID 60 DATA SEQUENCE IPLSCTICRK RKVKCDKLRP HCQQCTKTGV AHLCHYMEQT W 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 60 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 60 I C 0.000 176.105 176.117 -0.021 0.000 1.063 60 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 60 I CB 0.000 38.001 38.000 0.001 0.000 1.214 61 P HA 0.284 4.683 4.420 -0.034 0.000 0.278 61 P C -1.100 176.194 177.300 -0.011 0.000 1.266 61 P CA -0.287 62.801 63.100 -0.020 0.000 0.807 61 P CB 1.104 32.796 31.700 -0.013 0.000 1.094 62 L N -0.171 121.045 121.223 -0.013 0.000 2.479 62 L HA 0.156 4.504 4.340 0.014 0.000 0.249 62 L C -0.513 176.402 176.870 0.076 0.000 1.178 62 L CA -0.078 54.775 54.840 0.021 0.000 0.811 62 L CB 0.796 42.866 42.059 0.019 0.000 1.187 62 L HN 0.060 8.273 8.230 -0.030 0.000 0.480 63 S N -3.021 112.762 115.700 0.138 0.000 2.565 63 S HA 0.178 4.778 4.470 0.217 0.000 0.274 63 S C -1.311 173.391 174.600 0.169 0.000 1.144 63 S CA -0.788 57.510 58.200 0.162 0.000 0.849 63 S CB 1.446 64.702 63.200 0.093 0.000 1.103 63 S HN -0.154 8.243 8.310 0.145 0.000 0.455 64 C N 2.057 121.427 119.300 0.117 0.000 2.403 64 C HA 0.627 5.177 4.460 -0.034 -0.110 0.361 64 C C 1.906 176.884 174.990 -0.021 0.000 1.274 64 C CA -2.278 56.708 59.018 -0.053 0.000 2.433 64 C CB 2.957 30.492 27.740 -0.341 0.000 2.323 64 C HN 0.394 8.705 8.230 0.135 0.000 0.614 65 T N -0.288 114.240 114.554 -0.043 0.000 3.023 65 T HA -0.112 4.253 4.350 0.025 0.000 0.266 65 T C 0.530 175.216 174.700 -0.023 0.000 1.093 65 T CA 3.012 65.108 62.100 -0.007 0.000 1.129 65 T CB -0.331 68.539 68.868 0.003 0.000 0.899 65 T HN 0.086 8.277 8.240 -0.082 0.000 0.491 66 I N -2.132 118.407 120.570 -0.051 0.000 3.081 66 I HA 0.153 4.301 4.170 -0.036 0.000 0.274 66 I C 0.958 177.062 176.117 -0.022 0.000 1.178 66 I CA 0.659 61.932 61.300 -0.045 0.000 1.460 66 I CB -0.101 37.859 38.000 -0.067 0.000 1.137 66 I HN -0.589 7.550 8.210 -0.078 0.025 0.443 67 C N 0.589 119.880 119.300 -0.016 0.000 2.432 67 C HA -0.248 4.215 4.460 0.005 0.000 0.280 67 C C 1.752 176.753 174.990 0.018 0.000 1.353 67 C CA 3.902 62.925 59.018 0.007 0.000 1.766 67 C CB -1.752 26.004 27.740 0.026 0.000 1.924 67 C HN -0.400 7.810 8.230 -0.032 0.000 0.509 68 R N -1.337 119.175 120.500 0.021 0.000 2.153 68 R HA -0.219 4.139 4.340 0.031 0.000 0.218 68 R C 1.027 177.338 176.300 0.019 0.000 1.072 68 R CA 2.854 58.971 56.100 0.028 0.000 0.990 68 R CB -0.000 30.324 30.300 0.041 0.000 0.889 68 R HN -0.475 7.790 8.270 0.017 0.015 0.452 69 K N -2.851 117.555 120.400 0.011 0.000 2.076 69 K HA -0.137 4.189 4.320 0.009 0.000 0.204 69 K C 1.795 178.399 176.600 0.006 0.000 1.051 69 K CA 1.809 58.100 56.287 0.006 0.000 0.949 69 K CB -0.256 32.243 32.500 -0.002 0.000 0.726 69 K HN -0.819 7.296 8.250 0.005 0.137 0.443 70 R N -3.170 117.332 120.500 0.005 0.000 2.119 70 R HA -0.009 4.334 4.340 0.005 0.000 0.222 70 R C 0.042 176.348 176.300 0.010 0.000 1.088 70 R CA -0.942 55.162 56.100 0.006 0.000 0.984 70 R CB 0.067 30.370 30.300 0.006 0.000 0.884 70 R HN -0.605 7.667 8.270 0.003 0.000 0.447 71 K N -1.676 118.732 120.400 0.013 0.000 3.510 71 K HA -0.355 4.066 4.320 0.019 -0.090 0.275 71 K C -1.256 175.354 176.600 0.016 0.000 1.094 71 K CA 0.383 56.679 56.287 0.016 0.000 0.822 71 K CB -1.834 30.675 32.500 0.015 0.000 1.351 71 K HN -0.385 7.858 8.250 0.013 0.015 0.458 72 V N -5.523 114.402 119.914 0.019 0.000 3.103 72 V HA 0.315 4.446 4.120 0.018 0.000 0.318 72 V C -1.350 174.760 176.094 0.026 0.000 1.114 72 V CA -2.961 59.351 62.300 0.020 0.000 1.020 72 V CB 3.001 34.836 31.823 0.019 0.000 1.085 72 V HN -0.276 7.926 8.190 0.020 0.000 0.446 73 K N 1.391 121.807 120.400 0.027 0.000 2.316 73 K HA 0.013 4.352 4.320 0.032 0.000 0.289 73 K C -0.336 176.290 176.600 0.044 0.000 1.070 73 K CA -0.438 55.868 56.287 0.031 0.000 0.928 73 K CB -1.020 31.495 32.500 0.024 0.000 1.039 73 K HN -0.014 8.250 8.250 0.023 0.000 0.480 74 C N 5.651 124.988 119.300 0.061 0.000 2.700 74 C HA -0.152 4.371 4.460 0.104 0.000 0.397 74 C C 0.174 175.215 174.990 0.086 0.000 1.301 74 C CA 0.576 59.653 59.018 0.099 0.000 2.219 74 C CB 0.304 28.128 27.740 0.139 0.000 2.699 74 C HN 0.449 8.714 8.230 0.057 0.000 0.669 75 D N 2.442 122.912 120.400 0.117 0.000 2.526 75 D HA 0.089 4.749 4.640 0.034 0.000 0.293 75 D C -0.653 175.655 176.300 0.013 0.000 1.081 75 D CA 0.735 54.771 54.000 0.061 0.000 0.924 75 D CB 1.748 42.587 40.800 0.066 0.000 1.498 75 D HN 0.359 8.856 8.370 0.211 0.000 0.497 76 K N -2.900 117.515 120.400 0.024 0.000 3.161 76 K HA -0.408 3.559 4.320 -0.588 0.000 0.270 76 K C -1.781 174.742 176.600 -0.128 0.000 1.115 76 K CA 0.607 56.735 56.287 -0.265 0.000 0.789 76 K CB -2.928 29.340 32.500 -0.387 0.000 1.256 76 K HN 0.055 8.440 8.250 0.226 0.000 0.492 77 L N -1.074 120.162 121.223 0.021 0.000 2.305 77 L HA 0.053 4.375 4.340 -0.031 0.000 0.281 77 L C -0.586 176.305 176.870 0.035 0.000 1.085 77 L CA -0.587 54.256 54.840 0.005 0.000 0.813 77 L CB 0.585 42.649 42.059 0.007 0.000 1.157 77 L HN -0.296 8.004 8.230 0.117 0.000 0.436 78 R N 2.606 123.101 120.500 -0.008 0.000 2.357 78 R HA 0.178 4.570 4.340 0.088 0.000 0.296 78 R C -0.757 175.517 176.300 -0.044 0.000 1.052 78 R CA -1.965 54.145 56.100 0.016 0.000 0.988 78 R CB -0.489 29.812 30.300 0.002 0.000 1.025 78 R HN 0.156 8.407 8.270 -0.032 0.000 0.469 79 P HA -0.013 4.459 4.420 0.086 0.000 0.214 79 P C -1.405 175.967 177.300 0.120 0.000 1.163 79 P CA 0.803 63.919 63.100 0.026 0.000 0.881 79 P CB 1.002 32.723 31.700 0.035 0.000 0.775 80 H N -4.116 114.993 119.070 0.064 0.000 2.616 80 H HA 0.271 4.851 4.556 0.041 0.000 0.353 80 H C -0.736 174.636 175.328 0.074 0.000 1.170 80 H CA -2.930 53.143 56.048 0.041 0.000 1.212 80 H CB 1.243 30.993 29.762 -0.019 0.000 1.653 80 H HN -0.466 7.426 8.280 -0.646 0.000 0.537 81 C N 0.032 119.457 119.300 0.208 0.000 2.640 81 C HA 0.026 4.571 4.460 0.142 0.000 0.330 81 C C 1.521 176.576 174.990 0.108 0.000 1.416 81 C CA 0.196 59.304 59.018 0.151 0.000 2.396 81 C CB 0.932 28.758 27.740 0.142 0.000 2.330 81 C HN 0.214 8.554 8.230 0.182 0.000 0.704 82 Q N 0.159 120.003 119.800 0.074 0.000 2.224 82 Q HA -0.360 4.012 4.340 0.053 0.000 0.203 82 Q C 2.516 178.549 176.000 0.056 0.000 0.970 82 Q CA 3.572 59.409 55.803 0.055 0.000 0.865 82 Q CB -0.149 28.612 28.738 0.038 0.000 0.922 82 Q HN 0.472 8.912 8.270 0.072 -0.126 0.445 83 Q N -0.248 119.585 119.800 0.056 0.000 1.965 83 Q HA -0.217 4.144 4.340 0.035 0.000 0.200 83 Q C 2.075 178.099 176.000 0.041 0.000 0.981 83 Q CA 2.807 58.635 55.803 0.041 0.000 0.834 83 Q CB -0.666 28.091 28.738 0.033 0.000 0.900 83 Q HN -0.349 8.054 8.270 0.064 -0.095 0.426 84 C N -2.116 117.211 119.300 0.044 0.000 2.422 84 C HA -0.064 4.400 4.460 0.007 0.000 0.286 84 C C 2.613 177.639 174.990 0.061 0.000 1.412 84 C CA 2.380 61.415 59.018 0.029 0.000 1.786 84 C CB -1.989 25.750 27.740 -0.002 0.000 1.835 84 C HN 0.397 8.653 8.230 0.043 0.000 0.533 85 T N 2.345 116.979 114.554 0.134 0.000 2.812 85 T HA -0.204 4.257 4.350 0.185 0.000 0.264 85 T C 1.238 175.982 174.700 0.072 0.000 1.042 85 T CA 3.997 66.189 62.100 0.153 0.000 1.140 85 T CB -0.191 68.772 68.868 0.159 0.000 0.870 85 T HN -0.121 8.168 8.240 0.131 0.029 0.445 86 K N -0.532 119.900 120.400 0.054 0.000 2.103 86 K HA -0.129 4.211 4.320 0.034 0.000 0.204 86 K C 1.375 177.990 176.600 0.025 0.000 1.052 86 K CA 2.449 58.757 56.287 0.035 0.000 0.945 86 K CB 0.026 32.544 32.500 0.029 0.000 0.722 86 K HN -0.599 7.685 8.250 0.057 0.000 0.443 87 T N -3.145 111.423 114.554 0.023 0.000 3.009 87 T HA -0.037 4.322 4.350 0.016 0.000 0.258 87 T C 0.478 175.189 174.700 0.017 0.000 1.063 87 T CA 0.218 62.329 62.100 0.018 0.000 1.139 87 T CB 0.995 69.873 68.868 0.016 0.000 0.890 87 T HN -0.459 7.796 8.240 0.026 0.000 0.471 88 G N 2.174 110.983 108.800 0.015 0.000 2.207 88 G HA2 -0.215 3.793 3.960 -0.018 0.000 0.216 88 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.216 88 G C -0.578 174.344 174.900 0.036 0.000 1.053 88 G CA -0.021 45.079 45.100 -0.000 0.000 0.764 88 G HN -0.480 7.711 8.290 0.018 0.109 0.495 89 V N -5.575 114.371 119.914 0.054 0.000 2.894 89 V HA 0.431 4.821 4.120 0.451 0.000 0.373 89 V C -0.080 176.024 176.094 0.016 0.000 1.286 89 V CA -1.920 60.463 62.300 0.138 0.000 1.331 89 V CB -1.168 30.660 31.823 0.009 0.000 1.415 89 V HN -0.586 7.614 8.190 0.016 0.000 0.585 90 A N 3.026 125.799 122.820 -0.078 0.000 2.067 90 A HA -0.281 3.884 4.320 -0.259 0.000 0.219 90 A C 0.896 178.341 177.584 -0.232 0.000 1.158 90 A CA 2.555 54.399 52.037 -0.323 0.000 0.661 90 A CB -0.681 17.754 19.000 -0.941 0.000 0.801 90 A HN 0.234 8.268 8.150 -0.081 0.067 0.452 91 H N -3.444 115.479 119.070 -0.246 0.000 2.423 91 H HA -0.142 4.319 4.556 -0.158 0.000 0.297 91 H C 0.250 175.482 175.328 -0.160 0.000 1.075 91 H CA 1.891 57.841 56.048 -0.164 0.000 1.342 91 H CB -0.798 28.911 29.762 -0.088 0.000 1.395 91 H HN 0.188 8.582 8.280 0.247 0.034 0.530 92 L N -2.837 118.098 121.223 -0.481 0.000 2.611 92 L HA 0.186 4.347 4.340 -0.297 0.000 0.229 92 L C -1.009 175.650 176.870 -0.352 0.000 1.137 92 L CA -0.771 53.805 54.840 -0.440 0.000 0.901 92 L CB -0.600 41.166 42.059 -0.489 0.000 1.098 92 L HN -0.595 7.242 8.230 -0.424 0.139 0.456 93 C N 1.874 120.899 119.300 -0.459 0.000 2.289 93 C HA -0.165 4.058 4.460 -0.394 0.000 0.340 93 C C -1.107 173.397 174.990 -0.810 0.000 1.152 93 C CA 0.154 58.876 59.018 -0.493 0.000 1.650 93 C CB -2.746 24.797 27.740 -0.328 0.000 2.203 93 C HN -0.750 7.003 8.230 -0.420 0.225 0.511 94 H N 5.323 124.194 119.070 -0.331 0.000 2.947 94 H HA 0.308 4.685 4.556 -0.298 0.000 0.354 94 H C -2.076 173.036 175.328 -0.360 0.000 1.085 94 H CA -0.670 55.206 56.048 -0.287 0.000 1.253 94 H CB 3.058 32.765 29.762 -0.092 0.000 1.757 94 H HN -0.243 7.834 8.280 -0.338 0.000 0.523 95 Y N 0.743 121.132 120.300 0.148 0.000 2.301 95 Y HA -0.044 4.555 4.550 0.083 0.000 0.325 95 Y C -0.289 175.680 175.900 0.114 0.000 1.203 95 Y CA -0.065 58.092 58.100 0.095 0.000 1.255 95 Y CB 0.718 39.208 38.460 0.050 0.000 1.232 95 Y HN 0.162 8.472 8.280 0.050 0.000 0.501 96 M N 3.097 122.838 119.600 0.236 0.000 2.245 96 M HA -0.192 4.463 4.480 0.290 0.000 0.344 96 M C -0.490 175.869 176.300 0.097 0.000 1.170 96 M CA 0.673 56.108 55.300 0.225 0.000 1.135 96 M CB 0.736 33.483 32.600 0.245 0.000 1.574 96 M HN -0.068 8.359 8.290 0.228 0.000 0.452 97 E N 0.533 120.801 120.200 0.112 0.000 2.343 97 E HA -0.001 4.338 4.350 -0.017 0.000 0.269 97 E C -0.684 175.593 176.600 -0.538 0.000 1.047 97 E CA -0.285 56.070 56.400 -0.075 0.000 0.874 97 E CB 0.491 30.261 29.700 0.117 0.000 1.033 97 E HN 0.039 8.659 8.360 0.434 0.000 0.409 98 Q N 1.736 121.329 119.800 -0.346 0.000 2.282 98 Q HA -0.027 3.975 4.340 -0.563 0.000 0.206 98 Q C 0.453 176.278 176.000 -0.291 0.000 0.878 98 Q CA 0.606 56.182 55.803 -0.378 0.000 0.944 98 Q CB 0.416 29.028 28.738 -0.209 0.000 1.100 98 Q HN 0.221 8.384 8.270 -0.179 0.000 0.509 99 T N -0.037 114.392 114.554 -0.208 0.000 2.851 99 T HA -0.121 4.195 4.350 -0.056 0.000 0.262 99 T C -0.450 174.254 174.700 0.006 0.000 1.043 99 T CA 1.204 63.270 62.100 -0.057 0.000 1.140 99 T CB 0.062 68.947 68.868 0.029 0.000 0.872 99 T HN -0.074 7.987 8.240 -0.200 0.060 0.446 100 W N 0.000 121.306 121.300 0.010 0.000 2.388 100 W HA 0.000 4.663 4.660 0.006 0.000 0.303 100 W CA 0.000 57.349 57.345 0.007 0.000 1.226 100 W CB 0.000 29.464 29.460 0.006 0.000 1.126 100 W HN 0.000 8.089 8.180 -0.152 0.000 0.535