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 2vwm_1_L DATA FIRST_RESID 86 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.304 176.300 0.007 0.000 0.893 86 R CA 0.000 56.105 56.100 0.008 0.000 0.921 86 R CB 0.000 30.304 30.300 0.006 0.000 0.687 87 K N 1.641 122.046 120.400 0.009 0.000 2.185 87 K HA 0.419 4.739 4.320 -0.000 0.000 0.271 87 K C -0.608 175.998 176.600 0.009 0.000 1.013 87 K CA -0.102 56.190 56.287 0.007 0.000 0.943 87 K CB 0.687 33.191 32.500 0.007 0.000 0.998 87 K HN 0.025 nan 8.250 nan 0.000 0.468 88 L N 2.651 123.877 121.223 0.006 0.000 2.370 88 L HA 0.329 4.669 4.340 -0.000 0.000 0.266 88 L C 0.654 177.526 176.870 0.002 0.000 1.002 88 L CA -1.129 53.716 54.840 0.007 0.000 0.818 88 L CB 1.847 43.910 42.059 0.007 0.000 1.325 88 L HN 0.805 nan 8.230 nan 0.000 0.418 89 c N -0.536 118.066 118.600 0.004 0.000 2.491 89 c HA -0.066 4.504 4.570 -0.000 0.000 0.277 89 c C 2.283 176.370 174.090 -0.005 0.000 1.455 89 c CA 0.787 57.112 56.329 -0.007 0.000 1.758 89 c CB -1.194 41.310 42.510 -0.011 0.000 1.745 89 c HN 0.939 nan 8.230 nan 0.000 0.558 90 S N -0.658 115.042 115.700 0.000 0.000 2.575 90 S HA 0.297 4.767 4.470 -0.000 0.000 0.215 90 S C 0.170 174.769 174.600 -0.002 0.000 0.966 90 S CA 0.213 58.413 58.200 0.001 0.000 0.911 90 S CB -0.201 63.002 63.200 0.004 0.000 0.780 90 S HN 0.572 nan 8.310 nan 0.000 0.514 91 L N 2.573 123.794 121.223 -0.004 0.000 2.342 91 L HA 0.397 4.737 4.340 -0.000 0.000 0.276 91 L C -0.652 176.213 176.870 -0.009 0.000 0.997 91 L CA -0.468 54.369 54.840 -0.005 0.000 0.838 91 L CB 1.141 43.197 42.059 -0.003 0.000 1.224 91 L HN 0.041 nan 8.230 nan 0.000 0.416 92 D N 2.209 122.603 120.400 -0.010 0.000 2.792 92 D HA -0.255 4.384 4.640 -0.000 0.000 0.231 92 D C 0.587 176.875 176.300 -0.020 0.000 1.160 92 D CA 1.215 55.206 54.000 -0.014 0.000 0.697 92 D CB -0.817 39.974 40.800 -0.014 0.000 1.070 92 D HN 0.876 nan 8.370 nan 0.000 0.426 93 N N -0.842 117.846 118.700 -0.019 0.000 2.725 93 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 93 N C 0.859 176.351 175.510 -0.031 0.000 1.103 93 N CA 2.323 55.357 53.050 -0.027 0.000 0.707 93 N CB -1.246 37.220 38.487 -0.035 0.000 1.043 93 N HN 0.834 nan 8.380 nan 0.000 0.553 94 G N -0.076 108.711 108.800 -0.021 0.000 2.203 94 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.263 94 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.263 94 G C 0.395 175.282 174.900 -0.022 0.000 1.012 94 G CA 0.617 45.706 45.100 -0.018 0.000 0.749 94 G HN 0.721 nan 8.290 nan 0.000 0.512 95 D N -2.751 117.635 120.400 -0.024 0.000 3.046 95 D HA -0.213 4.427 4.640 -0.000 0.000 0.210 95 D C 1.053 177.331 176.300 -0.038 0.000 1.124 95 D CA 1.390 55.374 54.000 -0.027 0.000 0.986 95 D CB -2.055 38.733 40.800 -0.019 0.000 1.118 95 D HN 0.797 nan 8.370 nan 0.000 0.416 96 c N 0.859 119.431 118.600 -0.047 0.000 2.652 96 c HA 0.105 4.675 4.570 -0.000 0.000 0.412 96 c C 2.035 176.072 174.090 -0.089 0.000 1.294 96 c CA -0.542 55.747 56.329 -0.068 0.000 2.127 96 c CB 0.764 43.228 42.510 -0.077 0.000 2.691 96 c HN 0.169 nan 8.230 nan 0.000 0.615 97 D N -0.322 120.009 120.400 -0.117 0.000 2.183 97 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 97 D C 1.566 177.740 176.300 -0.211 0.000 0.969 97 D CA 1.405 55.317 54.000 -0.146 0.000 0.842 97 D CB 0.298 41.002 40.800 -0.161 0.000 0.957 97 D HN 0.705 nan 8.370 nan 0.000 0.484 98 Q N -1.441 118.190 119.800 -0.281 0.000 2.964 98 Q HA 0.242 4.582 4.340 -0.000 0.000 0.209 98 Q C -0.463 175.364 176.000 -0.289 0.000 1.114 98 Q CA -0.694 54.848 55.803 -0.435 0.000 0.368 98 Q CB 0.366 28.598 28.738 -0.843 0.000 5.277 98 Q HN -0.040 nan 8.270 nan 0.000 0.295 99 F N 0.962 120.823 119.950 -0.147 0.000 2.471 99 F HA 0.287 4.813 4.527 -0.001 0.000 0.353 99 F C 0.247 175.862 175.800 -0.310 0.000 1.113 99 F CA -1.131 56.740 58.000 -0.215 0.000 1.262 99 F CB 0.460 39.361 39.000 -0.165 0.000 1.146 99 F HN 0.227 nan 8.300 nan 0.000 0.578 100 c N 4.693 123.133 118.600 -0.267 0.000 2.482 100 c HA 0.654 5.224 4.570 -0.000 0.000 0.317 100 c C -1.044 172.710 174.090 -0.560 0.000 1.197 100 c CA -0.323 55.828 56.329 -0.296 0.000 1.432 100 c CB 0.221 42.656 42.510 -0.124 0.000 2.062 100 c HN 0.834 nan 8.230 nan 0.000 0.471 101 H N 2.529 121.628 119.070 0.048 0.000 2.821 101 H HA 0.413 4.969 4.556 -0.000 0.000 0.373 101 H C -0.997 174.343 175.328 0.019 0.000 1.165 101 H CA -0.500 55.564 56.048 0.027 0.000 1.154 101 H CB 1.662 31.436 29.762 0.020 0.000 1.765 101 H HN 0.644 nan 8.280 nan 0.000 0.549 102 E N 1.287 121.572 120.200 0.141 0.000 2.200 102 E HA 0.277 4.627 4.350 -0.000 0.000 0.283 102 E C -0.487 176.155 176.600 0.070 0.000 1.015 102 E CA -0.224 56.222 56.400 0.078 0.000 0.819 102 E CB 1.488 31.219 29.700 0.051 0.000 1.081 102 E HN 0.424 nan 8.360 nan 0.000 0.397 103 E N 2.786 123.018 120.200 0.054 0.000 2.260 103 E HA 0.059 4.409 4.350 -0.000 0.000 0.266 103 E C -1.083 175.533 176.600 0.027 0.000 0.887 103 E CA -0.618 55.806 56.400 0.040 0.000 0.777 103 E CB 0.627 30.356 29.700 0.048 0.000 1.205 103 E HN 0.235 nan 8.360 nan 0.000 0.414 104 Q N 3.522 123.333 119.800 0.018 0.000 2.437 104 Q HA -0.335 4.005 4.340 -0.000 0.000 0.354 104 Q C -0.425 175.584 176.000 0.014 0.000 1.402 104 Q CA 1.298 57.109 55.803 0.014 0.000 1.020 104 Q CB -1.972 26.773 28.738 0.012 0.000 1.220 104 Q HN 1.024 nan 8.270 nan 0.000 0.368 105 N N -1.838 116.871 118.700 0.015 0.000 2.713 105 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 105 N C -0.254 175.264 175.510 0.015 0.000 1.117 105 N CA 1.105 54.163 53.050 0.013 0.000 0.770 105 N CB -0.257 38.236 38.487 0.010 0.000 1.137 105 N HN 0.515 nan 8.380 nan 0.000 0.566 106 S N -0.977 114.734 115.700 0.019 0.000 2.697 106 S HA 0.624 5.094 4.470 -0.000 0.000 0.289 106 S C -0.528 174.089 174.600 0.027 0.000 1.149 106 S CA -0.621 57.590 58.200 0.019 0.000 0.850 106 S CB 2.320 65.530 63.200 0.017 0.000 1.151 106 S HN -0.013 nan 8.310 nan 0.000 0.491 107 V N 2.098 122.026 119.914 0.023 0.000 2.567 107 V HA 0.604 4.724 4.120 -0.000 0.000 0.289 107 V C -0.571 175.543 176.094 0.034 0.000 1.049 107 V CA -0.290 62.026 62.300 0.027 0.000 0.969 107 V CB 1.512 33.342 31.823 0.011 0.000 0.995 107 V HN 0.649 nan 8.190 nan 0.000 0.471 108 V N 3.894 123.840 119.914 0.053 0.000 2.531 108 V HA 0.379 4.498 4.120 -0.000 0.000 0.301 108 V C -0.223 175.903 176.094 0.054 0.000 1.034 108 V CA -0.541 61.796 62.300 0.062 0.000 0.865 108 V CB 1.806 33.683 31.823 0.089 0.000 0.995 108 V HN 1.011 nan 8.190 nan 0.000 0.424 109 c N 3.739 122.357 118.600 0.031 0.000 2.351 109 c HA 0.917 5.487 4.570 -0.000 0.000 0.359 109 c C 0.737 174.856 174.090 0.049 0.000 1.193 109 c CA -0.303 56.029 56.329 0.005 0.000 2.270 109 c CB 1.022 43.517 42.510 -0.025 0.000 2.369 109 c HN 1.049 nan 8.230 nan 0.000 0.553 110 S N 0.005 115.738 115.700 0.056 0.000 2.688 110 S HA 0.831 5.301 4.470 -0.000 0.000 0.275 110 S C -1.219 173.362 174.600 -0.033 0.000 1.175 110 S CA -0.638 57.627 58.200 0.107 0.000 0.818 110 S CB 0.809 64.164 63.200 0.258 0.000 1.157 110 S HN 0.828 nan 8.310 nan 0.000 0.482 111 c N 0.611 119.207 118.600 -0.006 0.000 3.090 111 c HA 0.958 5.528 4.570 -0.000 0.000 0.305 111 c C 0.883 174.947 174.090 -0.043 0.000 1.292 111 c CA -0.420 55.740 56.329 -0.281 0.000 1.482 111 c CB 1.084 43.517 42.510 -0.128 0.000 1.897 111 c HN 1.258 nan 8.230 nan 0.000 0.469 112 A N 1.204 123.915 122.820 -0.182 0.000 2.327 112 A HA 0.550 4.870 4.320 -0.000 0.000 0.255 112 A C 0.445 178.199 177.584 0.283 0.000 1.099 112 A CA -0.104 52.063 52.037 0.217 0.000 0.801 112 A CB 0.162 19.249 19.000 0.145 0.000 1.062 112 A HN 0.940 nan 8.150 nan 0.000 0.496 113 R N -0.297 120.354 120.500 0.251 0.000 2.623 113 R HA 0.342 4.682 4.340 -0.000 0.000 0.271 113 R C 0.947 177.356 176.300 0.182 0.000 1.043 113 R CA 1.204 57.413 56.100 0.183 0.000 1.083 113 R CB -0.145 30.232 30.300 0.128 0.000 0.974 113 R HN 1.814 nan 8.270 nan 0.000 0.436 114 G N 2.186 111.037 108.800 0.084 0.000 2.176 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 114 G C -0.877 173.869 174.900 -0.257 0.000 0.986 114 G CA 0.120 45.176 45.100 -0.073 0.000 0.643 114 G HN 0.594 nan 8.290 nan 0.000 0.522 115 Y N 0.129 120.429 120.300 -0.001 0.000 2.492 115 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 115 Y C 0.343 176.236 175.900 -0.012 0.000 0.997 115 Y CA -0.541 57.547 58.100 -0.020 0.000 1.025 115 Y CB 2.329 40.759 38.460 -0.051 0.000 1.263 115 Y HN 0.083 nan 8.280 nan 0.000 0.454 116 T N 3.642 118.276 114.554 0.134 0.000 2.823 116 T HA 0.347 4.697 4.350 -0.000 0.000 0.279 116 T C -0.863 173.879 174.700 0.070 0.000 0.998 116 T CA -0.662 61.487 62.100 0.082 0.000 0.994 116 T CB 1.236 70.130 68.868 0.043 0.000 0.960 116 T HN 0.388 nan 8.240 nan 0.000 0.448 117 L N 3.535 124.787 121.223 0.049 0.000 2.499 117 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 117 L C 0.661 177.544 176.870 0.021 0.000 1.195 117 L CA 0.131 54.986 54.840 0.026 0.000 0.882 117 L CB -0.320 41.753 42.059 0.025 0.000 1.133 117 L HN 0.853 nan 8.230 nan 0.000 0.483 118 A N 3.717 126.544 122.820 0.012 0.000 2.346 118 A HA 0.168 4.488 4.320 -0.000 0.000 0.252 118 A C 0.993 178.582 177.584 0.007 0.000 1.089 118 A CA -0.072 51.970 52.037 0.009 0.000 0.797 118 A CB 0.031 19.033 19.000 0.003 0.000 1.047 118 A HN 0.860 nan 8.150 nan 0.000 0.494 119 D N 0.531 120.935 120.400 0.006 0.000 2.182 119 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 119 D C 1.464 177.767 176.300 0.004 0.000 0.986 119 D CA 1.832 55.836 54.000 0.006 0.000 0.847 119 D CB -0.228 40.575 40.800 0.004 0.000 0.942 119 D HN 0.747 nan 8.370 nan 0.000 0.467 120 N N 0.294 118.995 118.700 0.001 0.000 2.573 120 N HA -0.061 4.678 4.740 -0.000 0.000 0.187 120 N C 1.417 176.926 175.510 -0.001 0.000 1.107 120 N CA 1.272 54.322 53.050 -0.001 0.000 0.918 120 N CB -0.430 38.054 38.487 -0.004 0.000 0.966 120 N HN 0.181 nan 8.380 nan 0.000 0.448 121 G N -0.282 108.518 108.800 0.000 0.000 2.148 121 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.254 121 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.254 121 G C 0.807 175.703 174.900 -0.007 0.000 0.981 121 G CA 0.849 45.950 45.100 0.002 0.000 0.670 121 G HN 0.550 nan 8.290 nan 0.000 0.528 122 K N -0.556 119.835 120.400 -0.015 0.000 2.380 122 K HA 0.556 4.875 4.320 -0.000 0.000 0.200 122 K C 1.393 177.965 176.600 -0.046 0.000 1.201 122 K CA 0.504 56.774 56.287 -0.029 0.000 0.916 122 K CB 0.598 33.082 32.500 -0.026 0.000 1.187 122 K HN 0.528 nan 8.250 nan 0.000 0.498 123 A N 1.224 124.023 122.820 -0.035 0.000 2.322 123 A HA 0.384 4.703 4.320 -0.000 0.000 0.269 123 A C -0.350 177.210 177.584 -0.039 0.000 1.094 123 A CA -0.360 51.653 52.037 -0.040 0.000 0.807 123 A CB 0.401 19.390 19.000 -0.019 0.000 1.047 123 A HN 0.363 nan 8.150 nan 0.000 0.487 124 c N 2.795 121.364 118.600 -0.051 0.000 2.281 124 c HA 0.523 5.093 4.570 -0.000 0.000 0.323 124 c C -0.312 173.863 174.090 0.140 0.000 1.270 124 c CA -0.614 55.707 56.329 -0.013 0.000 1.559 124 c CB -0.464 41.908 42.510 -0.231 0.000 2.239 124 c HN 0.571 nan 8.230 nan 0.000 0.488 125 I N 5.618 126.288 120.570 0.166 0.000 2.330 125 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 125 I C -2.180 173.991 176.117 0.091 0.000 1.001 125 I CA -3.152 58.218 61.300 0.118 0.000 1.193 125 I CB 0.986 39.013 38.000 0.045 0.000 1.345 125 I HN 0.288 nan 8.210 nan 0.000 0.461 126 P HA 0.133 nan 4.420 nan 0.000 0.268 126 P C 0.858 178.041 177.300 -0.194 0.000 1.205 126 P CA 0.031 62.934 63.100 -0.330 0.000 0.771 126 P CB 0.459 31.962 31.700 -0.328 0.000 0.858 127 T N -0.851 113.575 114.554 -0.214 0.000 3.060 127 T HA 0.371 4.721 4.350 -0.000 0.000 0.249 127 T C 0.800 175.433 174.700 -0.111 0.000 1.079 127 T CA 0.114 62.143 62.100 -0.119 0.000 1.013 127 T CB -0.182 68.640 68.868 -0.078 0.000 0.975 127 T HN 0.480 nan 8.240 nan 0.000 0.518 128 G N 1.440 110.150 108.800 -0.150 0.000 2.798 128 G HA2 0.590 4.550 3.960 -0.000 0.000 0.286 128 G HA3 0.590 4.550 3.960 -0.000 0.000 0.286 128 G C -2.218 172.579 174.900 -0.172 0.000 1.389 128 G CA -1.314 43.715 45.100 -0.118 0.000 0.894 128 G HN -0.081 nan 8.290 nan 0.000 0.488 129 P HA 0.102 nan 4.420 nan 0.000 0.240 129 P C -0.647 176.251 177.300 -0.671 0.000 1.190 129 P CA 0.654 63.507 63.100 -0.412 0.000 0.781 129 P CB 0.250 31.677 31.700 -0.455 0.000 0.931 130 Y N 1.843 122.104 120.300 -0.065 0.000 2.553 130 Y HA 0.343 4.893 4.550 0.001 0.000 0.369 130 Y C -1.876 173.979 175.900 -0.075 0.000 0.964 130 Y CA -2.798 55.271 58.100 -0.051 0.000 1.156 130 Y CB 0.027 38.469 38.460 -0.029 0.000 1.218 130 Y HN 0.019 nan 8.280 nan 0.000 0.630 131 P HA 0.123 nan 4.420 nan 0.000 0.274 131 P C 0.200 177.521 177.300 0.035 0.000 1.231 131 P CA -0.313 62.676 63.100 -0.185 0.000 0.790 131 P CB 1.027 32.403 31.700 -0.541 0.000 0.951 132 C N -0.482 118.890 119.300 0.120 0.000 2.703 132 C HA 0.562 5.022 4.460 -0.000 0.000 0.411 132 C C 1.622 176.744 174.990 0.220 0.000 1.290 132 C CA 0.505 59.629 59.018 0.177 0.000 2.054 132 C CB -0.946 26.906 27.740 0.187 0.000 2.732 132 C HN 1.025 nan 8.230 nan 0.000 0.650 133 G N 1.518 110.404 108.800 0.143 0.000 2.162 133 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.260 133 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.260 133 G C -0.158 174.804 174.900 0.104 0.000 0.976 133 G CA 0.469 45.636 45.100 0.110 0.000 0.655 133 G HN 0.846 nan 8.290 nan 0.000 0.533 134 K N 0.885 121.358 120.400 0.122 0.000 2.235 134 K HA 0.427 4.747 4.320 -0.000 0.000 0.266 134 K C 0.630 177.282 176.600 0.087 0.000 0.980 134 K CA -0.513 55.834 56.287 0.099 0.000 0.849 134 K CB 1.385 33.946 32.500 0.102 0.000 1.098 134 K HN 0.509 nan 8.250 nan 0.000 0.445 135 Q N 0.616 120.455 119.800 0.066 0.000 2.361 135 Q HA 0.033 4.373 4.340 -0.000 0.000 0.276 135 Q C 0.129 176.175 176.000 0.076 0.000 1.022 135 Q CA 0.429 56.270 55.803 0.063 0.000 0.898 135 Q CB 0.355 29.119 28.738 0.043 0.000 1.246 135 Q HN 0.517 nan 8.270 nan 0.000 0.410 136 T N 0.709 115.322 114.554 0.097 0.000 3.766 136 T HA 0.417 4.767 4.350 -0.000 0.000 0.327 136 T C 0.129 174.881 174.700 0.085 0.000 1.595 136 T CA -0.412 61.770 62.100 0.136 0.000 1.204 136 T CB -0.397 68.592 68.868 0.202 0.000 1.245 136 T HN 0.286 nan 8.240 nan 0.000 0.875 137 L N 0.000 121.255 121.223 0.053 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 137 L CA 0.000 54.860 54.840 0.034 0.000 0.813 137 L CB 0.000 42.072 42.059 0.022 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502