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 2vvu_1_L DATA FIRST_RESID 86 DATA SEQUENCE RKLcSLDNGD cDQFcHEXXN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TLERR 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 0.000 176.303 176.300 0.005 0.000 0.893 86 R CA 0.000 56.103 56.100 0.005 0.000 0.921 86 R CB 0.000 30.302 30.300 0.003 0.000 0.687 87 K N 1.588 121.990 120.400 0.004 0.000 2.619 87 K HA -0.033 4.287 4.320 -0.000 0.000 0.278 87 K C -0.534 176.069 176.600 0.004 0.000 0.969 87 K CA 0.970 57.259 56.287 0.003 0.000 1.042 87 K CB 0.284 32.786 32.500 0.004 0.000 0.845 87 K HN 0.062 nan 8.250 nan 0.000 0.497 88 L N 1.656 122.880 121.223 0.001 0.000 2.409 88 L HA 0.218 4.558 4.340 -0.000 0.000 0.262 88 L C 0.896 177.763 176.870 -0.005 0.000 0.992 88 L CA -1.103 53.738 54.840 0.001 0.000 0.817 88 L CB 1.893 43.953 42.059 0.001 0.000 1.350 88 L HN 0.785 nan 8.230 nan 0.000 0.411 89 c N -0.644 117.951 118.600 -0.008 0.000 2.422 89 c HA -0.111 4.459 4.570 -0.000 0.000 0.286 89 c C 2.475 176.554 174.090 -0.019 0.000 1.412 89 c CA 1.152 57.468 56.329 -0.021 0.000 1.786 89 c CB -1.048 41.439 42.510 -0.038 0.000 1.835 89 c HN 0.950 nan 8.230 nan 0.000 0.533 90 S N -0.619 115.074 115.700 -0.012 0.000 2.603 90 S HA 0.229 4.699 4.470 -0.000 0.000 0.220 90 S C 0.220 174.815 174.600 -0.009 0.000 0.967 90 S CA 0.419 58.613 58.200 -0.010 0.000 0.920 90 S CB -0.366 62.830 63.200 -0.006 0.000 0.773 90 S HN 0.611 nan 8.310 nan 0.000 0.529 91 L N 2.398 123.616 121.223 -0.009 0.000 2.345 91 L HA 0.394 4.734 4.340 -0.000 0.000 0.274 91 L C -0.880 175.984 176.870 -0.011 0.000 0.999 91 L CA -0.550 54.285 54.840 -0.008 0.000 0.849 91 L CB 1.200 43.255 42.059 -0.006 0.000 1.220 91 L HN 0.004 nan 8.230 nan 0.000 0.422 92 D N 2.248 122.641 120.400 -0.012 0.000 2.686 92 D HA -0.251 4.388 4.640 -0.000 0.000 0.235 92 D C 0.649 176.938 176.300 -0.018 0.000 1.160 92 D CA 1.035 55.026 54.000 -0.014 0.000 0.645 92 D CB -0.944 39.848 40.800 -0.013 0.000 1.039 92 D HN 0.869 nan 8.370 nan 0.000 0.423 93 N N -0.630 118.058 118.700 -0.020 0.000 2.686 93 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 93 N C 0.996 176.489 175.510 -0.027 0.000 1.082 93 N CA 2.454 55.487 53.050 -0.027 0.000 0.725 93 N CB -1.019 37.449 38.487 -0.031 0.000 1.009 93 N HN 0.871 nan 8.380 nan 0.000 0.545 94 G N -0.553 108.235 108.800 -0.019 0.000 2.187 94 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 94 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 94 G C 0.415 175.307 174.900 -0.013 0.000 1.000 94 G CA 0.558 45.650 45.100 -0.013 0.000 0.718 94 G HN 0.695 nan 8.290 nan 0.000 0.519 95 D N -2.813 117.576 120.400 -0.017 0.000 3.006 95 D HA -0.189 4.451 4.640 -0.000 0.000 0.205 95 D C 0.940 177.224 176.300 -0.025 0.000 1.075 95 D CA 1.278 55.267 54.000 -0.018 0.000 1.000 95 D CB -1.977 38.816 40.800 -0.012 0.000 1.097 95 D HN 0.778 nan 8.370 nan 0.000 0.426 96 c N 0.993 119.574 118.600 -0.031 0.000 2.605 96 c HA 0.158 4.727 4.570 -0.000 0.000 0.404 96 c C 2.003 176.052 174.090 -0.069 0.000 1.284 96 c CA -0.575 55.726 56.329 -0.046 0.000 2.199 96 c CB 0.876 43.360 42.510 -0.043 0.000 2.647 96 c HN 0.164 nan 8.230 nan 0.000 0.604 97 D N -0.262 120.080 120.400 -0.096 0.000 2.162 97 D HA -0.020 4.620 4.640 -0.000 0.000 0.203 97 D C 1.580 177.768 176.300 -0.187 0.000 0.967 97 D CA 1.413 55.338 54.000 -0.125 0.000 0.840 97 D CB 0.309 41.028 40.800 -0.136 0.000 0.972 97 D HN 0.716 nan 8.370 nan 0.000 0.482 98 Q N -1.249 118.398 119.800 -0.255 0.000 3.016 98 Q HA 0.236 4.576 4.340 -0.000 0.000 0.209 98 Q C -0.387 175.481 176.000 -0.220 0.000 1.139 98 Q CA -0.694 54.877 55.803 -0.387 0.000 0.342 98 Q CB 0.195 28.450 28.738 -0.805 0.000 5.522 98 Q HN -0.037 nan 8.270 nan 0.000 0.305 99 F N 1.175 121.067 119.950 -0.096 0.000 2.529 99 F HA 0.228 4.756 4.527 0.001 0.000 0.365 99 F C 0.280 175.971 175.800 -0.182 0.000 1.102 99 F CA -1.209 56.712 58.000 -0.132 0.000 1.271 99 F CB 0.311 39.300 39.000 -0.017 0.000 1.120 99 F HN 0.234 nan 8.300 nan 0.000 0.579 100 c N 3.848 122.358 118.600 -0.150 0.000 2.507 100 c HA 0.796 5.365 4.570 -0.000 0.000 0.319 100 c C -0.787 172.995 174.090 -0.514 0.000 1.208 100 c CA -0.407 55.804 56.329 -0.197 0.000 1.619 100 c CB 0.194 42.642 42.510 -0.103 0.000 2.230 100 c HN 0.911 nan 8.230 nan 0.000 0.492 101 H N 1.504 120.601 119.070 0.044 0.000 2.996 101 H HA 0.504 5.060 4.556 -0.001 0.000 0.368 101 H C -0.928 174.410 175.328 0.017 0.000 1.185 101 H CA -0.441 55.621 56.048 0.024 0.000 1.160 101 H CB 1.396 31.170 29.762 0.020 0.000 1.820 101 H HN 0.676 nan 8.280 nan 0.000 0.547 106 S N -0.155 115.557 115.700 0.020 0.000 2.643 106 S HA 0.506 4.975 4.470 -0.000 0.000 0.270 106 S C -1.339 173.278 174.600 0.029 0.000 1.166 106 S CA -0.435 57.777 58.200 0.020 0.000 0.815 106 S CB 1.880 65.090 63.200 0.017 0.000 1.139 106 S HN 0.557 nan 8.310 nan 0.000 0.472 107 V N 0.345 120.276 119.914 0.028 0.000 2.439 107 V HA 0.870 4.990 4.120 -0.000 0.000 0.282 107 V C -0.856 175.267 176.094 0.047 0.000 1.039 107 V CA -0.261 62.062 62.300 0.038 0.000 0.913 107 V CB 1.135 32.972 31.823 0.023 0.000 0.983 107 V HN 0.548 nan 8.190 nan 0.000 0.460 108 V N 5.877 125.838 119.914 0.077 0.000 2.384 108 V HA 0.407 4.526 4.120 -0.000 0.000 0.287 108 V C 0.259 176.425 176.094 0.119 0.000 1.020 108 V CA -0.321 62.034 62.300 0.093 0.000 0.850 108 V CB 1.216 33.104 31.823 0.109 0.000 0.987 108 V HN 1.169 nan 8.190 nan 0.000 0.436 109 c N 4.106 122.756 118.600 0.083 0.000 2.398 109 c HA 0.889 5.459 4.570 -0.000 0.000 0.364 109 c C 0.759 174.916 174.090 0.111 0.000 1.219 109 c CA -0.328 56.046 56.329 0.076 0.000 2.312 109 c CB 0.901 43.422 42.510 0.019 0.000 2.428 109 c HN 1.038 nan 8.230 nan 0.000 0.564 110 S N 0.096 115.874 115.700 0.130 0.000 2.752 110 S HA 0.832 5.302 4.470 -0.000 0.000 0.284 110 S C -1.186 173.400 174.600 -0.024 0.000 1.189 110 S CA -0.619 57.666 58.200 0.141 0.000 0.835 110 S CB 0.804 64.180 63.200 0.295 0.000 1.192 110 S HN 0.835 nan 8.310 nan 0.000 0.506 111 c N 0.617 119.198 118.600 -0.032 0.000 3.171 111 c HA 0.961 5.531 4.570 -0.000 0.000 0.308 111 c C 0.809 174.812 174.090 -0.146 0.000 1.334 111 c CA -0.399 55.738 56.329 -0.319 0.000 1.473 111 c CB 1.094 43.505 42.510 -0.164 0.000 1.866 111 c HN 1.258 nan 8.230 nan 0.000 0.465 112 A N 1.168 123.805 122.820 -0.305 0.000 2.346 112 A HA 0.565 4.885 4.320 -0.000 0.000 0.252 112 A C 0.434 178.147 177.584 0.216 0.000 1.089 112 A CA -0.129 51.967 52.037 0.099 0.000 0.797 112 A CB 0.185 19.212 19.000 0.044 0.000 1.047 112 A HN 0.922 nan 8.150 nan 0.000 0.494 113 R N -0.156 120.474 120.500 0.216 0.000 2.640 113 R HA 0.289 4.628 4.340 -0.000 0.000 0.270 113 R C 1.042 177.459 176.300 0.195 0.000 1.024 113 R CA 1.415 57.619 56.100 0.173 0.000 1.085 113 R CB -0.185 30.190 30.300 0.125 0.000 0.963 113 R HN 1.795 nan 8.270 nan 0.000 0.426 114 G N 2.202 111.071 108.800 0.114 0.000 2.176 114 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 114 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 114 G C -0.865 173.944 174.900 -0.151 0.000 0.986 114 G CA 0.192 45.283 45.100 -0.016 0.000 0.643 114 G HN 0.592 nan 8.290 nan 0.000 0.522 115 Y N -0.193 120.101 120.300 -0.009 0.000 2.576 115 Y HA 0.717 5.266 4.550 -0.001 0.000 0.346 115 Y C 0.368 176.257 175.900 -0.018 0.000 1.018 115 Y CA -0.603 57.481 58.100 -0.026 0.000 1.050 115 Y CB 2.163 40.590 38.460 -0.056 0.000 1.280 115 Y HN 0.067 nan 8.280 nan 0.000 0.474 116 T N 2.712 117.354 114.554 0.146 0.000 2.824 116 T HA 0.334 4.684 4.350 -0.000 0.000 0.282 116 T C -1.103 173.638 174.700 0.069 0.000 0.993 116 T CA -0.647 61.503 62.100 0.083 0.000 0.967 116 T CB 1.233 70.127 68.868 0.044 0.000 0.960 116 T HN 0.438 nan 8.240 nan 0.000 0.441 117 L N 4.030 125.281 121.223 0.047 0.000 2.534 117 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 117 L C 0.836 177.720 176.870 0.023 0.000 1.178 117 L CA 0.150 55.006 54.840 0.026 0.000 0.907 117 L CB -0.494 41.580 42.059 0.026 0.000 1.164 117 L HN 0.860 nan 8.230 nan 0.000 0.482 118 A N 4.115 126.944 122.820 0.016 0.000 2.504 118 A HA 0.012 4.332 4.320 -0.000 0.000 0.242 118 A C 1.093 178.683 177.584 0.010 0.000 1.100 118 A CA 0.393 52.437 52.037 0.012 0.000 0.786 118 A CB -0.005 18.999 19.000 0.007 0.000 1.050 118 A HN 0.867 nan 8.150 nan 0.000 0.512 119 D N 0.363 120.768 120.400 0.008 0.000 2.144 119 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 119 D C 1.432 177.735 176.300 0.006 0.000 0.984 119 D CA 1.755 55.759 54.000 0.007 0.000 0.834 119 D CB -0.307 40.496 40.800 0.005 0.000 0.955 119 D HN 0.753 nan 8.370 nan 0.000 0.465 120 N N 0.372 119.074 118.700 0.004 0.000 2.571 120 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 120 N C 1.388 176.900 175.510 0.004 0.000 1.154 120 N CA 1.146 54.197 53.050 0.003 0.000 0.907 120 N CB -0.413 38.075 38.487 0.000 0.000 0.977 120 N HN 0.179 nan 8.380 nan 0.000 0.449 121 G N -0.338 108.466 108.800 0.006 0.000 2.168 121 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 121 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 121 G C 0.971 175.873 174.900 0.004 0.000 0.977 121 G CA 0.931 46.036 45.100 0.009 0.000 0.659 121 G HN 0.443 nan 8.290 nan 0.000 0.533 122 K N -0.401 119.996 120.400 -0.005 0.000 2.353 122 K HA 0.577 4.897 4.320 -0.000 0.000 0.206 122 K C 1.436 178.018 176.600 -0.031 0.000 1.191 122 K CA 0.925 57.202 56.287 -0.016 0.000 0.897 122 K CB -0.601 31.890 32.500 -0.015 0.000 1.283 122 K HN 0.826 nan 8.250 nan 0.000 0.477 123 A N 1.262 124.068 122.820 -0.022 0.000 2.322 123 A HA 0.395 4.715 4.320 -0.000 0.000 0.269 123 A C -0.238 177.329 177.584 -0.028 0.000 1.094 123 A CA -0.277 51.743 52.037 -0.028 0.000 0.807 123 A CB 0.268 19.261 19.000 -0.011 0.000 1.047 123 A HN 0.372 nan 8.150 nan 0.000 0.487 124 c N 2.701 121.278 118.600 -0.039 0.000 2.298 124 c HA 0.524 5.094 4.570 -0.000 0.000 0.323 124 c C -0.199 173.982 174.090 0.152 0.000 1.284 124 c CA -0.634 55.691 56.329 -0.006 0.000 1.577 124 c CB -0.411 41.973 42.510 -0.209 0.000 2.249 124 c HN 0.574 nan 8.230 nan 0.000 0.497 125 I N 5.355 126.027 120.570 0.171 0.000 2.336 125 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 125 I C -2.285 173.878 176.117 0.077 0.000 0.991 125 I CA -3.006 58.368 61.300 0.124 0.000 1.227 125 I CB 1.066 39.091 38.000 0.043 0.000 1.366 125 I HN 0.267 nan 8.210 nan 0.000 0.466 126 P HA 0.152 nan 4.420 nan 0.000 0.276 126 P C 0.746 177.902 177.300 -0.240 0.000 1.235 126 P CA -0.079 62.763 63.100 -0.430 0.000 0.772 126 P CB 0.414 31.889 31.700 -0.375 0.000 0.871 127 T N -0.112 114.300 114.554 -0.238 0.000 3.144 127 T HA 0.446 4.796 4.350 -0.000 0.000 0.249 127 T C 0.711 175.340 174.700 -0.117 0.000 1.089 127 T CA -0.174 61.851 62.100 -0.126 0.000 0.989 127 T CB -0.400 68.421 68.868 -0.078 0.000 0.992 127 T HN 0.493 nan 8.240 nan 0.000 0.540 128 G N 1.355 110.059 108.800 -0.160 0.000 2.608 128 G HA2 0.548 4.507 3.960 -0.000 0.000 0.291 128 G HA3 0.548 4.507 3.960 -0.000 0.000 0.291 128 G C -2.444 172.346 174.900 -0.184 0.000 1.425 128 G CA -1.060 43.965 45.100 -0.126 0.000 0.787 128 G HN -0.127 nan 8.290 nan 0.000 0.484 129 P HA 0.103 nan 4.420 nan 0.000 0.230 129 P C -0.438 176.421 177.300 -0.735 0.000 1.168 129 P CA 0.775 63.608 63.100 -0.444 0.000 0.793 129 P CB 0.280 31.718 31.700 -0.437 0.000 0.851 130 Y N 1.823 122.084 120.300 -0.064 0.000 2.638 130 Y HA 0.347 4.897 4.550 -0.000 0.000 0.367 130 Y C -1.925 173.934 175.900 -0.069 0.000 1.001 130 Y CA -2.653 55.416 58.100 -0.050 0.000 1.133 130 Y CB -0.004 38.440 38.460 -0.028 0.000 1.199 130 Y HN 0.018 nan 8.280 nan 0.000 0.642 131 P HA 0.124 nan 4.420 nan 0.000 0.275 131 P C 0.163 177.487 177.300 0.039 0.000 1.227 131 P CA -0.404 62.602 63.100 -0.157 0.000 0.781 131 P CB 0.872 32.267 31.700 -0.508 0.000 0.906 132 C N 0.623 119.993 119.300 0.116 0.000 2.550 132 C HA 0.434 4.894 4.460 -0.000 0.000 0.406 132 C C 1.628 176.739 174.990 0.202 0.000 1.366 132 C CA 0.532 59.650 59.018 0.166 0.000 1.712 132 C CB -1.452 26.394 27.740 0.178 0.000 2.613 132 C HN 1.056 nan 8.230 nan 0.000 0.608 133 G N 2.258 111.138 108.800 0.134 0.000 2.179 133 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 133 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 133 G C -0.098 174.862 174.900 0.099 0.000 0.977 133 G CA 0.472 45.635 45.100 0.105 0.000 0.641 133 G HN 0.878 nan 8.290 nan 0.000 0.533 134 K N 1.391 121.860 120.400 0.115 0.000 2.234 134 K HA 0.385 4.705 4.320 -0.000 0.000 0.277 134 K C 0.821 177.466 176.600 0.074 0.000 1.038 134 K CA -0.361 55.979 56.287 0.087 0.000 0.888 134 K CB 1.124 33.669 32.500 0.075 0.000 1.091 134 K HN 0.571 nan 8.250 nan 0.000 0.467 135 Q N 0.762 120.596 119.800 0.057 0.000 2.432 135 Q HA 0.031 4.370 4.340 -0.000 0.000 0.264 135 Q C 0.089 176.127 176.000 0.064 0.000 1.035 135 Q CA 0.458 56.294 55.803 0.056 0.000 0.908 135 Q CB 0.280 29.041 28.738 0.039 0.000 1.280 135 Q HN 0.534 nan 8.270 nan 0.000 0.455 136 T N 0.095 114.700 114.554 0.083 0.000 2.891 136 T HA 0.420 4.770 4.350 -0.000 0.000 0.315 136 T C 0.489 175.235 174.700 0.076 0.000 1.054 136 T CA -0.435 61.734 62.100 0.116 0.000 0.958 136 T CB 0.078 69.065 68.868 0.198 0.000 1.008 136 T HN 0.468 nan 8.240 nan 0.000 0.521 137 L N 0.587 121.836 121.223 0.044 0.000 2.435 137 L HA 0.420 4.760 4.340 -0.000 0.000 0.195 137 L C 1.470 178.353 176.870 0.023 0.000 1.072 137 L CA -0.002 54.856 54.840 0.029 0.000 0.833 137 L CB -0.022 42.047 42.059 0.018 0.000 1.081 137 L HN 0.458 nan 8.230 nan 0.000 0.485 138 E N 0.960 121.163 120.200 0.006 0.000 2.349 138 E HA 0.282 4.631 4.350 -0.000 0.000 0.265 138 E C -0.229 176.378 176.600 0.012 0.000 1.064 138 E CA 0.004 56.405 56.400 0.001 0.000 0.886 138 E CB 1.678 31.367 29.700 -0.018 0.000 1.036 138 E HN 0.086 nan 8.360 nan 0.000 0.413 139 R N -0.619 119.894 120.500 0.021 0.000 4.165 139 R HA -0.183 4.156 4.340 -0.000 0.000 0.244 139 R C -0.504 175.845 176.300 0.081 0.000 0.241 139 R CA 1.258 57.383 56.100 0.043 0.000 0.869 139 R CB -0.759 29.556 30.300 0.025 0.000 1.113 139 R HN 0.760 nan 8.270 nan 0.000 0.503 140 R N 0.000 120.580 120.500 0.134 0.000 2.786 140 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 140 R CA 0.000 nan 56.100 nan 0.000 0.921 140 R CB 0.000 nan 30.300 nan 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535