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 1hcg_1_B DATA FIRST_RESID 1 DATA SEQUENCE cSLDNGDcDQ FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE DATA SEQUENCE R 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.108 174.090 0.030 0.000 1.270 1 c CA 0.000 56.350 56.329 0.034 0.000 1.963 1 c CB 0.000 42.547 42.510 0.062 0.000 2.134 2 S N 0.965 116.679 115.700 0.023 0.000 2.112 2 S HA 0.604 5.074 4.470 0.000 0.000 0.151 2 S C -0.086 174.522 174.600 0.013 0.000 1.723 2 S CA 0.031 58.242 58.200 0.019 0.000 1.263 2 S CB 0.876 64.088 63.200 0.020 0.000 1.194 2 S HN 0.486 nan 8.310 nan 0.000 0.419 3 L N 1.106 122.335 121.223 0.010 0.000 1.301 3 L HA 0.410 4.750 4.340 0.000 0.000 0.088 3 L C -1.120 175.752 176.870 0.003 0.000 1.466 3 L CA 0.674 55.518 54.840 0.006 0.000 1.141 3 L CB 0.348 42.410 42.059 0.006 0.000 2.338 3 L HN 0.239 nan 8.230 nan 0.000 0.453 4 D N 0.937 121.339 120.400 0.002 0.000 2.891 4 D HA 0.260 4.900 4.640 0.000 0.000 0.312 4 D C -0.131 176.166 176.300 -0.005 0.000 1.354 4 D CA 0.181 54.179 54.000 -0.002 0.000 0.838 4 D CB 0.266 41.065 40.800 -0.003 0.000 1.117 4 D HN 0.459 nan 8.370 nan 0.000 0.473 5 N N 0.965 119.664 118.700 -0.002 0.000 2.693 5 N HA -0.261 4.479 4.740 0.000 0.000 0.249 5 N C 1.024 176.530 175.510 -0.006 0.000 1.119 5 N CA 1.255 54.302 53.050 -0.005 0.000 0.717 5 N CB -0.879 37.599 38.487 -0.015 0.000 1.071 5 N HN 0.464 nan 8.380 nan 0.000 0.555 6 G N -0.668 108.132 108.800 0.000 0.000 2.187 6 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 6 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 6 G C 0.505 175.402 174.900 -0.005 0.000 1.000 6 G CA 0.924 46.026 45.100 0.003 0.000 0.718 6 G HN 0.775 nan 8.290 nan 0.000 0.519 7 D N -2.969 117.424 120.400 -0.011 0.000 3.028 7 D HA -0.201 4.439 4.640 0.000 0.000 0.207 7 D C 0.957 177.241 176.300 -0.027 0.000 1.100 7 D CA 1.358 55.348 54.000 -0.017 0.000 0.995 7 D CB -1.758 39.036 40.800 -0.011 0.000 1.108 7 D HN 0.849 nan 8.370 nan 0.000 0.421 8 c N 0.487 119.067 118.600 -0.033 0.000 2.605 8 c HA 0.194 4.764 4.570 0.000 0.000 0.404 8 c C 1.870 175.913 174.090 -0.078 0.000 1.284 8 c CA -0.742 55.554 56.329 -0.054 0.000 2.199 8 c CB 0.912 43.392 42.510 -0.050 0.000 2.647 8 c HN 0.215 nan 8.230 nan 0.000 0.604 9 D N -0.088 120.246 120.400 -0.111 0.000 2.162 9 D HA -0.026 4.614 4.640 0.000 0.000 0.203 9 D C 1.554 177.728 176.300 -0.209 0.000 0.967 9 D CA 1.363 55.279 54.000 -0.139 0.000 0.840 9 D CB 0.309 41.020 40.800 -0.149 0.000 0.972 9 D HN 0.700 nan 8.370 nan 0.000 0.482 10 Q N -0.928 118.701 119.800 -0.285 0.000 3.081 10 Q HA 0.217 4.557 4.340 0.000 0.000 0.207 10 Q C -0.271 175.574 176.000 -0.257 0.000 1.170 10 Q CA -0.733 54.794 55.803 -0.460 0.000 0.327 10 Q CB 0.158 28.346 28.738 -0.918 0.000 5.799 10 Q HN -0.027 nan 8.270 nan 0.000 0.306 11 F N 0.952 120.794 119.950 -0.179 0.000 2.529 11 F HA 0.156 4.683 4.527 -0.000 0.000 0.365 11 F C 0.349 175.984 175.800 -0.275 0.000 1.102 11 F CA -1.064 56.781 58.000 -0.259 0.000 1.271 11 F CB 0.198 39.026 39.000 -0.286 0.000 1.120 11 F HN 0.234 nan 8.300 nan 0.000 0.579 12 c N 4.683 123.199 118.600 -0.140 0.000 2.498 12 c HA 0.748 5.318 4.570 0.000 0.000 0.316 12 c C -1.200 172.790 174.090 -0.167 0.000 1.209 12 c CA -0.247 56.016 56.329 -0.110 0.000 1.518 12 c CB 0.371 42.867 42.510 -0.024 0.000 2.147 12 c HN 0.784 nan 8.230 nan 0.000 0.483 13 H N 3.040 122.137 119.070 0.044 0.000 3.042 13 H HA 0.330 4.886 4.556 0.000 0.000 0.345 13 H C -0.976 174.363 175.328 0.018 0.000 1.052 13 H CA -0.529 55.533 56.048 0.023 0.000 1.311 13 H CB 1.477 31.250 29.762 0.019 0.000 1.810 13 H HN 0.624 nan 8.280 nan 0.000 0.505 14 E N 2.384 122.670 120.200 0.144 0.000 2.003 14 E HA 0.172 4.522 4.350 0.000 0.000 0.279 14 E C 0.009 176.637 176.600 0.047 0.000 1.132 14 E CA 0.016 56.458 56.400 0.071 0.000 0.888 14 E CB 1.204 30.931 29.700 0.046 0.000 1.056 14 E HN 0.610 nan 8.360 nan 0.000 0.399 15 E N 1.881 122.108 120.200 0.046 0.000 2.408 15 E HA 0.108 4.458 4.350 0.000 0.000 0.275 15 E C -0.816 175.797 176.600 0.021 0.000 0.935 15 E CA -0.653 55.762 56.400 0.026 0.000 0.775 15 E CB 1.234 30.950 29.700 0.027 0.000 1.277 15 E HN 0.324 nan 8.360 nan 0.000 0.455 16 Q N 2.912 122.720 119.800 0.012 0.000 2.431 16 Q HA -0.370 3.970 4.340 0.000 0.000 0.344 16 Q C -0.434 175.573 176.000 0.012 0.000 1.384 16 Q CA 1.440 57.249 55.803 0.010 0.000 0.984 16 Q CB -1.894 26.852 28.738 0.012 0.000 1.204 16 Q HN 0.865 nan 8.270 nan 0.000 0.392 17 N N -1.064 117.642 118.700 0.010 0.000 2.741 17 N HA -0.241 4.499 4.740 0.000 0.000 0.250 17 N C -1.126 174.393 175.510 0.015 0.000 1.115 17 N CA 0.682 53.738 53.050 0.011 0.000 0.724 17 N CB -0.475 38.017 38.487 0.008 0.000 1.090 17 N HN 0.475 nan 8.380 nan 0.000 0.558 18 S N -1.634 114.078 115.700 0.020 0.000 2.727 18 S HA 0.485 4.955 4.470 0.000 0.000 0.278 18 S C -1.108 173.513 174.600 0.035 0.000 1.186 18 S CA -0.438 57.776 58.200 0.024 0.000 0.836 18 S CB 1.973 65.186 63.200 0.022 0.000 1.186 18 S HN 0.074 nan 8.310 nan 0.000 0.499 19 V N 2.684 122.619 119.914 0.034 0.000 2.288 19 V HA 0.394 4.514 4.120 0.000 0.000 0.266 19 V C 0.085 176.204 176.094 0.042 0.000 1.048 19 V CA -0.339 61.986 62.300 0.042 0.000 0.842 19 V CB 0.795 32.635 31.823 0.029 0.000 1.064 19 V HN 0.598 nan 8.190 nan 0.000 0.472 20 V N 6.484 126.436 119.914 0.063 0.000 2.649 20 V HA 0.448 4.568 4.120 0.000 0.000 0.292 20 V C 0.104 176.230 176.094 0.053 0.000 1.055 20 V CA 0.003 62.340 62.300 0.061 0.000 1.023 20 V CB 1.079 32.951 31.823 0.081 0.000 0.992 20 V HN 0.875 nan 8.190 nan 0.000 0.480 21 c N 5.480 124.099 118.600 0.031 0.000 2.454 21 c HA 0.939 5.509 4.570 0.000 0.000 0.336 21 c C 0.348 174.452 174.090 0.023 0.000 1.189 21 c CA -0.043 56.290 56.329 0.008 0.000 1.877 21 c CB 0.914 43.413 42.510 -0.019 0.000 2.348 21 c HN 1.201 nan 8.230 nan 0.000 0.508 22 S N 0.112 115.826 115.700 0.023 0.000 2.607 22 S HA 0.827 5.297 4.470 0.000 0.000 0.273 22 S C -1.122 173.393 174.600 -0.142 0.000 1.148 22 S CA -0.629 57.606 58.200 0.058 0.000 0.833 22 S CB 0.732 64.055 63.200 0.205 0.000 1.130 22 S HN 0.847 nan 8.310 nan 0.000 0.470 23 c N 1.230 119.702 118.600 -0.213 0.000 2.667 23 c HA 0.964 5.534 4.570 0.000 0.000 0.323 23 c C 1.085 174.992 174.090 -0.305 0.000 1.214 23 c CA -0.594 55.450 56.329 -0.475 0.000 1.721 23 c CB 0.834 43.224 42.510 -0.200 0.000 2.275 23 c HN 1.220 nan 8.230 nan 0.000 0.491 24 A N 1.309 123.840 122.820 -0.482 0.000 2.386 24 A HA 0.425 4.745 4.320 0.000 0.000 0.246 24 A C 0.459 178.152 177.584 0.183 0.000 1.089 24 A CA -0.082 51.932 52.037 -0.038 0.000 0.790 24 A CB 0.143 19.049 19.000 -0.157 0.000 1.042 24 A HN 0.910 nan 8.150 nan 0.000 0.497 25 R N -0.053 120.573 120.500 0.209 0.000 2.458 25 R HA 0.328 4.668 4.340 0.000 0.000 0.303 25 R C 1.081 177.505 176.300 0.207 0.000 1.013 25 R CA 1.477 57.684 56.100 0.177 0.000 1.026 25 R CB -0.245 30.133 30.300 0.129 0.000 0.948 25 R HN 1.557 nan 8.270 nan 0.000 0.417 26 G N 2.644 111.527 108.800 0.138 0.000 2.192 26 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 26 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 26 G C -0.862 173.945 174.900 -0.155 0.000 0.999 26 G CA -0.443 44.648 45.100 -0.016 0.000 0.659 26 G HN 0.559 nan 8.290 nan 0.000 0.503 27 Y N 0.511 120.795 120.300 -0.027 0.000 2.602 27 Y HA 0.719 5.269 4.550 0.000 0.000 0.342 27 Y C 0.544 176.422 175.900 -0.037 0.000 1.029 27 Y CA -0.024 58.048 58.100 -0.046 0.000 1.080 27 Y CB 2.360 40.771 38.460 -0.082 0.000 1.284 27 Y HN 0.294 nan 8.280 nan 0.000 0.485 28 T N 0.042 114.671 114.554 0.126 0.000 2.916 28 T HA 0.478 4.828 4.350 0.000 0.000 0.298 28 T C -1.316 173.411 174.700 0.046 0.000 1.031 28 T CA -0.816 61.323 62.100 0.064 0.000 0.993 28 T CB 1.521 70.408 68.868 0.032 0.000 1.045 28 T HN 0.514 nan 8.240 nan 0.000 0.454 29 L N 3.155 124.394 121.223 0.027 0.000 2.416 29 L HA 0.650 4.990 4.340 0.000 0.000 0.272 29 L C 0.746 177.622 176.870 0.010 0.000 1.161 29 L CA 0.093 54.938 54.840 0.009 0.000 0.845 29 L CB -0.156 41.904 42.059 0.003 0.000 1.119 29 L HN 1.034 nan 8.230 nan 0.000 0.464 30 A N 3.829 126.652 122.820 0.004 0.000 2.409 30 A HA 0.114 4.434 4.320 0.000 0.000 0.246 30 A C 0.986 178.571 177.584 0.002 0.000 1.099 30 A CA 0.378 52.417 52.037 0.003 0.000 0.789 30 A CB -0.046 18.953 19.000 -0.001 0.000 1.053 30 A HN 0.903 nan 8.150 nan 0.000 0.503 31 D N 0.813 121.214 120.400 0.002 0.000 2.178 31 D HA -0.188 4.452 4.640 0.000 0.000 0.201 31 D C 1.175 177.476 176.300 0.001 0.000 0.980 31 D CA 1.486 55.487 54.000 0.002 0.000 0.842 31 D CB -0.259 40.542 40.800 0.001 0.000 0.948 31 D HN 0.753 nan 8.370 nan 0.000 0.472 32 N N 1.222 119.921 118.700 -0.001 0.000 2.453 32 N HA -0.120 4.620 4.740 0.000 0.000 0.183 32 N C 1.674 177.183 175.510 -0.002 0.000 1.041 32 N CA 1.440 54.489 53.050 -0.002 0.000 0.900 32 N CB -0.465 38.020 38.487 -0.005 0.000 0.961 32 N HN 0.289 nan 8.380 nan 0.000 0.443 33 G N 0.270 109.069 108.800 -0.002 0.000 2.189 33 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 33 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 33 G C 0.534 175.429 174.900 -0.008 0.000 0.975 33 G CA 0.755 45.855 45.100 -0.001 0.000 0.644 33 G HN 0.553 nan 8.290 nan 0.000 0.537 34 K N -0.115 120.277 120.400 -0.014 0.000 2.564 34 K HA 0.647 4.967 4.320 0.000 0.000 0.205 34 K C 0.339 176.917 176.600 -0.037 0.000 1.053 34 K CA 0.515 56.788 56.287 -0.024 0.000 1.072 34 K CB 1.261 33.749 32.500 -0.020 0.000 0.822 34 K HN 0.681 nan 8.250 nan 0.000 0.497 35 A N 0.239 123.039 122.820 -0.034 0.000 2.515 35 A HA 0.580 4.900 4.320 0.000 0.000 0.298 35 A C -1.124 176.442 177.584 -0.030 0.000 1.059 35 A CA -0.673 51.342 52.037 -0.036 0.000 0.698 35 A CB 1.210 20.200 19.000 -0.017 0.000 1.289 35 A HN 0.253 nan 8.150 nan 0.000 0.404 36 c N 2.906 121.487 118.600 -0.032 0.000 2.281 36 c HA 0.563 5.133 4.570 0.000 0.000 0.323 36 c C -0.301 173.886 174.090 0.161 0.000 1.270 36 c CA -0.647 55.693 56.329 0.018 0.000 1.559 36 c CB -0.365 42.047 42.510 -0.163 0.000 2.239 36 c HN 0.588 nan 8.230 nan 0.000 0.488 37 I N 6.378 127.035 120.570 0.147 0.000 2.304 37 I HA 0.319 4.489 4.170 0.000 0.000 0.291 37 I C -1.882 174.256 176.117 0.035 0.000 1.018 37 I CA -3.323 58.030 61.300 0.087 0.000 1.260 37 I CB 0.651 38.667 38.000 0.028 0.000 1.390 37 I HN 0.317 nan 8.210 nan 0.000 0.475 38 P HA 0.064 nan 4.420 nan 0.000 0.268 38 P C 0.493 177.644 177.300 -0.250 0.000 1.208 38 P CA 0.119 62.936 63.100 -0.473 0.000 0.777 38 P CB 0.831 32.242 31.700 -0.481 0.000 0.875 39 T N -0.230 114.162 114.554 -0.269 0.000 3.084 39 T HA 0.435 4.785 4.350 0.000 0.000 0.270 39 T C 0.358 174.983 174.700 -0.126 0.000 1.008 39 T CA 0.208 62.221 62.100 -0.146 0.000 0.900 39 T CB -0.106 68.702 68.868 -0.099 0.000 1.084 39 T HN 0.684 nan 8.240 nan 0.000 0.538 40 G N 1.110 109.814 108.800 -0.160 0.000 2.554 40 G HA2 0.456 4.416 3.960 0.000 0.000 0.306 40 G HA3 0.456 4.416 3.960 0.000 0.000 0.306 40 G C -2.289 172.496 174.900 -0.191 0.000 1.320 40 G CA -0.712 44.313 45.100 -0.126 0.000 0.800 40 G HN -0.185 nan 8.290 nan 0.000 0.481 41 P HA 0.137 nan 4.420 nan 0.000 0.224 41 P C -0.374 176.434 177.300 -0.821 0.000 1.157 41 P CA 0.938 63.758 63.100 -0.467 0.000 0.799 41 P CB 0.200 31.666 31.700 -0.390 0.000 0.809 42 Y N 0.694 120.953 120.300 -0.068 0.000 2.562 42 Y HA 0.340 4.890 4.550 0.000 0.000 0.363 42 Y C -1.954 173.901 175.900 -0.075 0.000 0.991 42 Y CA -2.714 55.352 58.100 -0.056 0.000 1.121 42 Y CB -0.316 38.125 38.460 -0.031 0.000 1.159 42 Y HN -0.017 nan 8.280 nan 0.000 0.651 43 P HA -0.024 nan 4.420 nan 0.000 0.269 43 P C 0.138 177.441 177.300 0.005 0.000 1.211 43 P CA -0.264 62.712 63.100 -0.207 0.000 0.781 43 P CB 0.598 32.011 31.700 -0.478 0.000 0.877 44 C N -0.816 118.548 119.300 0.106 0.000 2.605 44 C HA 0.674 5.134 4.460 0.000 0.000 0.404 44 C C 1.498 176.624 174.990 0.225 0.000 1.284 44 C CA 0.376 59.500 59.018 0.175 0.000 2.199 44 C CB -0.401 27.447 27.740 0.180 0.000 2.647 44 C HN 1.037 nan 8.230 nan 0.000 0.604 45 G N 2.039 110.924 108.800 0.142 0.000 2.148 45 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 45 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 45 G C -0.185 174.777 174.900 0.104 0.000 0.981 45 G CA 0.409 45.574 45.100 0.110 0.000 0.670 45 G HN 0.895 nan 8.290 nan 0.000 0.528 46 K N 0.351 120.816 120.400 0.109 0.000 2.324 46 K HA 0.420 4.740 4.320 0.000 0.000 0.253 46 K C 0.381 177.027 176.600 0.076 0.000 0.932 46 K CA -0.722 55.615 56.287 0.083 0.000 0.799 46 K CB 1.757 34.303 32.500 0.077 0.000 1.154 46 K HN 0.426 nan 8.250 nan 0.000 0.425 47 Q N 0.663 120.499 119.800 0.060 0.000 2.421 47 Q HA 0.076 4.416 4.340 0.000 0.000 0.255 47 Q C 0.176 176.220 176.000 0.074 0.000 1.013 47 Q CA 0.156 55.995 55.803 0.060 0.000 0.895 47 Q CB 0.324 29.087 28.738 0.041 0.000 1.271 47 Q HN 0.565 nan 8.270 nan 0.000 0.460 48 T N -0.412 114.198 114.554 0.093 0.000 3.151 48 T HA 0.452 4.802 4.350 0.000 0.000 0.332 48 T C -0.258 174.495 174.700 0.088 0.000 1.245 48 T CA -0.642 61.540 62.100 0.136 0.000 1.019 48 T CB -0.668 68.318 68.868 0.197 0.000 1.109 48 T HN 0.328 nan 8.240 nan 0.000 0.621 49 L N 2.508 123.765 121.223 0.056 0.000 2.288 49 L HA 0.483 4.823 4.340 0.000 0.000 0.283 49 L C 0.774 177.662 176.870 0.029 0.000 1.072 49 L CA -0.801 54.060 54.840 0.035 0.000 0.862 49 L CB 0.047 42.118 42.059 0.019 0.000 1.245 49 L HN 0.498 nan 8.230 nan 0.000 0.432 50 E N 3.011 123.234 120.200 0.038 0.000 2.435 50 E HA 0.421 4.771 4.350 0.000 0.000 0.254 50 E C 0.015 176.624 176.600 0.015 0.000 1.289 50 E CA -0.273 56.145 56.400 0.030 0.000 0.983 50 E CB 0.783 30.506 29.700 0.039 0.000 1.010 50 E HN 0.597 nan 8.360 nan 0.000 0.509 51 R N 0.000 120.506 120.500 0.009 0.000 2.786 51 R HA 0.000 4.340 4.340 0.000 0.000 0.208 51 R CA 0.000 56.103 56.100 0.004 0.000 0.921 51 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 51 R HN 0.000 nan 8.270 nan 0.000 0.535