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 1vgh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARQENPcGPc SERRKHLFVQ DPQTcKcScK NTDSRcKARQ LELNERTcRc DATA SEQUENCE DKPRR 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 1 A HA 0.000 4.322 4.320 0.003 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 R N 3.911 124.412 120.500 0.002 0.000 2.563 2 R HA 0.042 4.383 4.340 0.002 0.000 0.262 2 R C -1.482 174.819 176.300 0.002 0.000 1.128 2 R CA 0.473 56.575 56.100 0.002 0.000 0.969 2 R CB 2.158 32.459 30.300 0.002 0.000 1.251 2 R HN 0.462 9.027 8.270 0.002 -0.293 0.442 3 Q N 1.901 121.702 119.800 0.002 0.000 2.452 3 Q HA -0.235 4.106 4.340 0.002 0.000 0.318 3 Q C -1.319 174.682 176.000 0.002 0.000 1.386 3 Q CA 0.460 56.264 55.803 0.002 0.000 0.872 3 Q CB -0.052 28.687 28.738 0.002 0.000 1.151 3 Q HN 0.469 8.740 8.270 0.002 0.000 0.417 4 E N 0.048 120.250 120.200 0.002 0.000 1.985 4 E HA -0.138 4.214 4.350 0.003 0.000 0.268 4 E C -0.568 176.034 176.600 0.003 0.000 1.219 4 E CA 0.279 56.681 56.400 0.003 0.000 0.942 4 E CB -1.006 28.696 29.700 0.003 0.000 1.045 4 E HN 0.038 8.399 8.360 0.002 0.000 0.413 5 N N 5.984 124.686 118.700 0.003 0.000 2.762 5 N HA 0.297 5.039 4.740 0.002 0.000 0.252 5 N C -2.385 173.127 175.510 0.004 0.000 1.269 5 N CA -1.487 51.565 53.050 0.003 0.000 0.799 5 N CB 1.050 39.538 38.487 0.002 0.000 1.173 5 N HN -0.200 8.182 8.380 0.003 0.000 0.516 6 P HA -0.036 4.388 4.420 0.007 0.000 0.267 6 P C -0.480 176.824 177.300 0.005 0.000 1.200 6 P CA -0.049 63.054 63.100 0.006 0.000 0.772 6 P CB 0.572 32.276 31.700 0.007 0.000 0.855 7 c N 2.736 121.340 118.600 0.007 0.000 2.662 7 c HA -0.006 4.567 4.570 0.004 0.000 0.420 7 c C 1.284 175.376 174.090 0.004 0.000 1.314 7 c CA 0.539 56.872 56.329 0.006 0.000 1.963 7 c CB 0.003 42.519 42.510 0.010 0.000 2.686 7 c HN 0.462 8.697 8.230 0.009 0.000 0.609 8 G N 3.868 112.667 108.800 -0.002 0.000 2.329 8 G HA2 0.312 4.269 3.960 -0.006 0.000 0.309 8 G HA3 0.312 4.265 3.960 -0.012 0.000 0.309 8 G C -2.711 172.179 174.900 -0.017 0.000 1.110 8 G CA -1.780 43.315 45.100 -0.009 0.000 0.923 8 G HN 0.099 8.387 8.290 -0.003 0.000 0.430 9 P HA -0.220 4.309 4.420 -0.019 -0.120 0.263 9 P C -0.573 176.679 177.300 -0.079 0.000 1.168 9 P CA 0.002 63.078 63.100 -0.040 0.000 0.759 9 P CB 0.347 32.022 31.700 -0.043 0.000 0.782 10 c N 3.377 121.919 118.600 -0.097 0.000 2.455 10 c HA -0.198 4.328 4.570 -0.074 0.000 0.281 10 c C 1.482 175.459 174.090 -0.189 0.000 1.237 10 c CA 2.080 58.340 56.329 -0.115 0.000 1.726 10 c CB -0.148 42.313 42.510 -0.082 0.000 2.068 10 c HN -0.035 8.153 8.230 -0.069 0.000 0.466 11 S N 0.165 115.656 115.700 -0.349 0.000 4.183 11 S HA 0.042 4.344 4.470 -0.281 0.000 0.195 11 S C -1.058 173.366 174.600 -0.293 0.000 1.421 11 S CA 0.322 58.284 58.200 -0.396 0.000 0.920 11 S CB -1.225 61.520 63.200 -0.758 0.000 1.525 11 S HN -0.008 8.029 8.310 -0.454 0.000 0.447 12 E N -0.397 119.691 120.200 -0.186 0.000 3.242 12 E HA -0.468 3.821 4.350 -0.101 0.000 0.415 12 E C -0.030 176.491 176.600 -0.132 0.000 1.511 12 E CA 2.910 59.228 56.400 -0.136 0.000 1.206 12 E CB -1.397 28.227 29.700 -0.125 0.000 1.484 12 E HN 0.004 8.213 8.360 -0.159 0.056 0.468 13 R N -3.109 117.296 120.500 -0.159 0.000 3.353 13 R HA 0.131 4.406 4.340 -0.109 0.000 0.123 13 R C -0.085 176.002 176.300 -0.356 0.000 0.773 13 R CA 0.719 56.732 56.100 -0.145 0.000 1.642 13 R CB 1.786 32.060 30.300 -0.044 0.000 1.666 13 R HN 0.012 8.173 8.270 -0.182 0.000 0.485 14 R N -0.427 119.849 120.500 -0.373 0.000 2.185 14 R HA -0.259 3.651 4.340 -0.716 0.000 0.247 14 R C 1.184 177.078 176.300 -0.678 0.000 1.159 14 R CA 1.974 57.748 56.100 -0.544 0.000 0.988 14 R CB -0.664 29.508 30.300 -0.213 0.000 0.871 14 R HN -0.169 7.969 8.270 -0.219 0.000 0.458 15 K N 0.387 120.526 120.400 -0.436 0.000 2.199 15 K HA 0.019 4.287 4.320 -0.087 0.000 0.226 15 K C 0.592 177.114 176.600 -0.130 0.000 1.237 15 K CA -0.979 55.160 56.287 -0.247 0.000 1.170 15 K CB -2.311 29.902 32.500 -0.478 0.000 1.418 15 K HN -0.388 7.598 8.250 -0.387 0.032 0.255 16 H N 0.615 119.737 119.070 0.086 0.000 2.524 16 H HA -0.219 4.380 4.556 0.071 0.000 0.282 16 H C 1.352 176.758 175.328 0.130 0.000 1.016 16 H CA 2.446 58.546 56.048 0.087 0.000 1.270 16 H CB 0.141 29.934 29.762 0.052 0.000 1.394 16 H HN 0.031 8.034 8.280 -0.372 0.054 0.568 17 L N -2.095 119.286 121.223 0.263 0.000 2.376 17 L HA -0.214 4.206 4.340 0.133 0.000 0.219 17 L C -0.848 176.133 176.870 0.185 0.000 1.133 17 L CA 1.653 56.607 54.840 0.191 0.000 0.816 17 L CB -0.441 41.702 42.059 0.140 0.000 0.933 17 L HN 0.007 8.343 8.230 0.248 0.043 0.449 18 F N -2.774 117.186 119.950 0.017 0.000 2.384 18 F HA 0.067 4.715 4.527 0.009 -0.115 0.338 18 F C -0.058 175.755 175.800 0.021 0.000 1.103 18 F CA -0.156 57.850 58.000 0.010 0.000 1.157 18 F CB 1.294 40.291 39.000 -0.005 0.000 1.167 18 F HN -0.827 7.643 8.300 0.552 0.161 0.529 19 V N -2.494 117.536 119.914 0.194 0.000 2.919 19 V HA 0.438 4.630 4.120 0.120 0.000 0.316 19 V C -1.607 174.557 176.094 0.117 0.000 1.077 19 V CA -2.336 60.038 62.300 0.122 0.000 0.977 19 V CB 3.058 34.922 31.823 0.069 0.000 1.039 19 V HN 0.781 9.068 8.190 0.163 0.000 0.441 20 Q N 2.036 121.885 119.800 0.082 0.000 2.347 20 Q HA 0.196 4.730 4.340 0.075 -0.148 0.271 20 Q C -1.383 174.643 176.000 0.044 0.000 1.064 20 Q CA -1.637 54.206 55.803 0.066 0.000 0.800 20 Q CB 3.687 32.459 28.738 0.056 0.000 1.304 20 Q HN 0.084 8.396 8.270 0.070 0.000 0.438 21 D N 5.294 125.716 120.400 0.037 0.000 2.417 21 D HA 0.180 4.835 4.640 0.025 0.000 0.250 21 D C 0.491 176.804 176.300 0.022 0.000 1.166 21 D CA -1.482 52.534 54.000 0.027 0.000 0.881 21 D CB 2.093 42.907 40.800 0.023 0.000 1.164 21 D HN 0.119 8.514 8.370 0.042 0.000 0.467 22 P HA -0.139 4.292 4.420 0.017 0.000 0.221 22 P C 0.191 177.499 177.300 0.013 0.000 1.150 22 P CA 1.673 64.783 63.100 0.016 0.000 0.800 22 P CB 0.658 32.367 31.700 0.014 0.000 0.787 23 Q N -4.412 115.396 119.800 0.012 0.000 2.287 23 Q HA -0.032 4.313 4.340 0.009 0.000 0.201 23 Q C 1.573 177.578 176.000 0.010 0.000 0.946 23 Q CA 1.813 57.622 55.803 0.010 0.000 0.868 23 Q CB 0.629 29.372 28.738 0.008 0.000 0.967 23 Q HN -0.425 8.033 8.270 0.013 -0.180 0.516 24 T N -6.185 108.376 114.554 0.011 0.000 3.060 24 T HA 0.196 4.552 4.350 0.009 0.000 0.249 24 T C 0.232 174.940 174.700 0.013 0.000 1.079 24 T CA -0.171 61.936 62.100 0.011 0.000 1.013 24 T CB 2.280 71.155 68.868 0.011 0.000 0.975 24 T HN 0.054 8.693 8.240 0.013 -0.392 0.518 25 c N -3.449 115.160 118.600 0.016 0.000 4.392 25 c HA -0.375 4.323 4.570 0.020 -0.116 0.280 25 c C -1.009 173.095 174.090 0.024 0.000 1.381 25 c CA 0.049 56.388 56.329 0.017 0.000 1.871 25 c CB -3.255 39.261 42.510 0.010 0.000 1.323 25 c HN -0.330 7.910 8.230 0.016 0.000 0.772 26 K N -0.383 120.034 120.400 0.028 0.000 2.276 26 K HA 0.131 4.473 4.320 0.037 0.000 0.283 26 K C -0.002 176.631 176.600 0.055 0.000 1.044 26 K CA -0.965 55.344 56.287 0.037 0.000 0.944 26 K CB 0.221 32.738 32.500 0.029 0.000 1.012 26 K HN -0.458 7.761 8.250 0.024 0.046 0.472 27 c N 5.747 124.397 118.600 0.083 0.000 2.358 27 c HA 0.762 5.565 4.570 0.123 -0.159 0.342 27 c C 0.093 174.268 174.090 0.141 0.000 1.234 27 c CA -1.439 54.975 56.329 0.142 0.000 1.969 27 c CB 1.557 44.193 42.510 0.208 0.000 2.346 27 c HN 0.589 8.867 8.230 0.079 0.000 0.525 28 S N 1.133 116.899 115.700 0.111 0.000 2.546 28 S HA 0.308 4.768 4.470 -0.017 0.000 0.274 28 S C -1.413 173.125 174.600 -0.103 0.000 1.121 28 S CA -0.785 57.416 58.200 0.002 0.000 0.887 28 S CB 3.927 67.122 63.200 -0.009 0.000 1.094 28 S HN 0.730 9.118 8.310 0.130 0.000 0.474 29 c N 4.003 122.412 118.600 -0.318 0.000 2.601 29 c HA 0.121 4.505 4.570 -0.506 -0.117 0.409 29 c C 1.328 175.299 174.090 -0.198 0.000 1.293 29 c CA 0.094 56.157 56.329 -0.443 0.000 2.101 29 c CB -0.199 41.920 42.510 -0.650 0.000 2.639 29 c HN 0.721 8.770 8.230 -0.302 0.000 0.592 30 K N 3.475 123.795 120.400 -0.133 0.000 2.025 30 K HA -0.307 3.982 4.320 -0.051 0.000 0.207 30 K C 0.416 176.971 176.600 -0.076 0.000 1.049 30 K CA 2.476 58.722 56.287 -0.068 0.000 0.933 30 K CB 0.236 32.721 32.500 -0.026 0.000 0.714 30 K HN 0.218 8.386 8.250 -0.136 0.000 0.438 31 N N -0.901 117.741 118.700 -0.097 0.000 2.482 31 N HA -0.013 4.694 4.740 -0.056 0.000 0.260 31 N C -0.813 174.636 175.510 -0.102 0.000 1.236 31 N CA 0.598 53.599 53.050 -0.082 0.000 0.938 31 N CB 1.007 39.450 38.487 -0.072 0.000 1.128 31 N HN -0.315 7.994 8.380 -0.118 0.000 0.448 32 T N -3.603 110.909 114.554 -0.071 0.000 2.864 32 T HA 0.197 4.497 4.350 -0.083 0.000 0.299 32 T C -0.476 174.195 174.700 -0.048 0.000 1.166 32 T CA -1.428 60.633 62.100 -0.065 0.000 1.007 32 T CB 3.819 72.656 68.868 -0.051 0.000 1.219 32 T HN 0.107 8.314 8.240 -0.054 0.000 0.506 33 D N 2.466 122.840 120.400 -0.043 0.000 2.178 33 D HA -0.323 4.300 4.640 -0.028 0.000 0.201 33 D C 1.279 177.565 176.300 -0.023 0.000 0.980 33 D CA 5.126 59.108 54.000 -0.030 0.000 0.842 33 D CB 0.012 40.796 40.800 -0.026 0.000 0.948 33 D HN 0.428 8.770 8.370 -0.048 0.000 0.472 34 S N 0.401 116.086 115.700 -0.024 0.000 2.356 34 S HA -0.311 4.149 4.470 -0.016 0.000 0.223 34 S C 1.808 176.397 174.600 -0.018 0.000 1.032 34 S CA 3.295 61.484 58.200 -0.019 0.000 1.005 34 S CB -0.745 62.443 63.200 -0.019 0.000 0.867 34 S HN 0.051 8.327 8.310 -0.028 0.017 0.449 35 R N 1.840 122.328 120.500 -0.021 0.000 2.080 35 R HA -0.328 4.003 4.340 -0.015 0.000 0.236 35 R C 2.510 178.801 176.300 -0.016 0.000 1.137 35 R CA 3.219 59.308 56.100 -0.018 0.000 0.943 35 R CB -0.076 30.211 30.300 -0.022 0.000 0.846 35 R HN -0.404 7.850 8.270 -0.026 0.000 0.431 36 c N -2.106 116.484 118.600 -0.018 0.000 2.429 36 c HA -0.209 4.354 4.570 -0.012 0.000 0.277 36 c C 2.519 176.602 174.090 -0.011 0.000 1.262 36 c CA 2.901 59.221 56.329 -0.014 0.000 1.733 36 c CB -1.927 40.573 42.510 -0.016 0.000 2.010 36 c HN 0.003 8.220 8.230 -0.023 0.000 0.483 37 K N 1.210 121.603 120.400 -0.011 0.000 2.097 37 K HA -0.246 4.201 4.320 -0.008 -0.131 0.206 37 K C 2.764 179.359 176.600 -0.008 0.000 1.049 37 K CA 3.241 59.522 56.287 -0.009 0.000 0.933 37 K CB -0.197 32.297 32.500 -0.010 0.000 0.717 37 K HN 0.246 8.377 8.250 -0.014 0.111 0.442 38 A N -2.258 120.557 122.820 -0.008 0.000 2.070 38 A HA -0.122 4.194 4.320 -0.006 0.000 0.220 38 A C 0.790 178.371 177.584 -0.006 0.000 1.159 38 A CA 2.241 54.273 52.037 -0.007 0.000 0.656 38 A CB -0.312 18.684 19.000 -0.008 0.000 0.800 38 A HN -0.088 8.055 8.150 -0.010 0.000 0.453 39 R N -3.478 117.018 120.500 -0.006 0.000 2.359 39 R HA 0.045 4.383 4.340 -0.004 0.000 0.231 39 R C -0.954 175.343 176.300 -0.004 0.000 0.913 39 R CA -0.865 55.232 56.100 -0.004 0.000 1.075 39 R CB 0.083 30.381 30.300 -0.005 0.000 1.087 39 R HN -0.457 7.639 8.270 -0.007 0.169 0.515 40 Q N -4.980 114.818 119.800 -0.004 0.000 2.470 40 Q HA -0.465 3.935 4.340 -0.004 -0.063 0.294 40 Q C -1.694 174.304 176.000 -0.003 0.000 1.356 40 Q CA 1.414 57.215 55.803 -0.004 0.000 0.805 40 Q CB -2.894 25.842 28.738 -0.003 0.000 1.157 40 Q HN -0.171 7.889 8.270 -0.005 0.207 0.431 41 L N -5.707 115.513 121.223 -0.004 0.000 2.389 41 L HA 0.312 4.650 4.340 -0.003 0.000 0.249 41 L C -1.969 174.897 176.870 -0.006 0.000 1.083 41 L CA -1.355 53.483 54.840 -0.004 0.000 0.876 41 L CB 4.440 46.496 42.059 -0.004 0.000 1.489 41 L HN -0.077 8.048 8.230 -0.006 0.101 0.412 42 E N -4.126 116.070 120.200 -0.006 0.000 2.416 42 E HA 0.434 4.777 4.350 -0.012 0.000 0.273 42 E C -1.964 174.630 176.600 -0.011 0.000 0.935 42 E CA -2.629 53.766 56.400 -0.009 0.000 0.784 42 E CB 4.756 34.452 29.700 -0.007 0.000 1.301 42 E HN 0.340 8.698 8.360 -0.004 0.000 0.454 43 L N 1.409 122.622 121.223 -0.016 0.000 2.331 43 L HA 0.136 4.599 4.340 -0.021 -0.135 0.278 43 L C -0.624 176.239 176.870 -0.012 0.000 1.106 43 L CA -0.502 54.325 54.840 -0.022 0.000 0.824 43 L CB 1.276 43.310 42.059 -0.040 0.000 1.142 43 L HN -0.164 8.313 8.230 -0.018 -0.258 0.443 44 N N 6.477 125.175 118.700 -0.003 0.000 2.439 44 N HA 0.023 4.770 4.740 0.012 0.000 0.243 44 N C 0.158 175.680 175.510 0.021 0.000 1.088 44 N CA -1.015 52.043 53.050 0.012 0.000 0.940 44 N CB 0.506 39.005 38.487 0.021 0.000 1.180 44 N HN 0.618 8.995 8.380 -0.005 0.000 0.505 45 E N 5.902 126.116 120.200 0.023 0.000 2.472 45 E HA -0.222 4.116 4.350 -0.021 0.000 0.200 45 E C 0.524 177.207 176.600 0.137 0.000 1.046 45 E CA 1.756 58.176 56.400 0.034 0.000 0.871 45 E CB -0.298 29.419 29.700 0.027 0.000 0.806 45 E HN 0.568 8.939 8.360 0.017 0.000 0.533 46 R N -1.719 118.859 120.500 0.130 0.000 2.052 46 R HA -0.130 4.310 4.340 0.167 0.000 0.226 46 R C 1.890 178.334 176.300 0.241 0.000 1.145 46 R CA 2.773 58.966 56.100 0.156 0.000 0.952 46 R CB 0.395 30.741 30.300 0.075 0.000 0.847 46 R HN -0.600 7.877 8.270 0.082 -0.157 0.431 47 T N -4.048 110.615 114.554 0.182 0.000 3.051 47 T HA 0.012 4.493 4.350 0.219 0.000 0.255 47 T C 0.433 175.271 174.700 0.229 0.000 1.085 47 T CA 0.239 62.458 62.100 0.199 0.000 1.109 47 T CB 1.303 70.228 68.868 0.095 0.000 0.921 47 T HN -0.419 7.892 8.240 0.117 0.000 0.488 48 c N 0.841 119.501 118.600 0.099 0.000 4.209 48 c HA -0.362 4.243 4.570 -0.079 -0.082 0.305 48 c C -1.454 172.624 174.090 -0.020 0.000 1.339 48 c CA 0.961 57.253 56.329 -0.062 0.000 2.062 48 c CB -3.239 39.066 42.510 -0.342 0.000 1.307 48 c HN 0.098 8.389 8.230 0.100 0.000 0.706 49 R N -3.148 117.358 120.500 0.010 0.000 2.787 49 R HA 0.329 4.672 4.340 0.005 0.000 0.271 49 R C -1.665 174.635 176.300 0.000 0.000 0.993 49 R CA -2.090 54.016 56.100 0.010 0.000 0.993 49 R CB 3.202 33.517 30.300 0.026 0.000 1.155 49 R HN -0.597 7.687 8.270 0.022 0.000 0.486 50 c N 1.436 120.035 118.600 -0.001 0.000 2.415 50 c HA 0.482 5.211 4.570 -0.008 -0.164 0.369 50 c C 0.170 174.261 174.090 0.002 0.000 1.279 50 c CA -1.234 55.093 56.329 -0.004 0.000 1.886 50 c CB -1.525 40.981 42.510 -0.005 0.000 2.468 50 c HN 0.458 8.688 8.230 0.002 0.000 0.553 51 D N 5.076 125.477 120.400 0.001 0.000 2.553 51 D HA 0.310 4.953 4.640 0.005 0.000 0.249 51 D C -1.445 174.856 176.300 0.002 0.000 1.062 51 D CA -1.681 52.321 54.000 0.003 0.000 1.085 51 D CB 1.809 42.613 40.800 0.006 0.000 1.350 51 D HN 0.950 9.320 8.370 -0.001 0.000 0.575 52 K N -1.674 118.728 120.400 0.002 0.000 2.527 52 K HA -0.000 4.320 4.320 0.001 0.000 0.278 52 K C -1.579 175.021 176.600 0.000 0.000 0.981 52 K CA -1.021 55.267 56.287 0.001 0.000 1.009 52 K CB -1.168 31.334 32.500 0.002 0.000 0.895 52 K HN 0.254 8.506 8.250 0.004 0.000 0.493 53 P HA -0.039 4.379 4.420 -0.002 0.000 0.275 53 P C -0.347 176.952 177.300 -0.001 0.000 1.276 53 P CA -0.238 62.861 63.100 -0.001 0.000 0.782 53 P CB 0.490 32.189 31.700 -0.002 0.000 0.851 54 R N 5.951 126.451 120.500 -0.000 0.000 4.164 54 R HA 0.111 4.452 4.340 0.001 0.000 0.195 54 R C -0.533 175.766 176.300 -0.000 0.000 1.712 54 R CA -0.900 55.200 56.100 0.000 0.000 1.457 54 R CB -2.244 28.056 30.300 0.001 0.000 1.387 54 R HN 0.336 8.606 8.270 -0.001 0.000 0.785 55 R N 0.000 120.500 120.500 -0.001 0.000 2.786 55 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 55 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 55 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 55 R HN 0.000 8.215 8.270 -0.000 0.055 0.535