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 1hy9_1_A DATA FIRST_RESID 49 DATA SEQUENCE YGQVPMcDAG EQcAVRKGAR IGKLcDcPRG TScNSFLLKc L 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 49 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 49 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 49 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 49 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 50 G N 2.933 111.733 108.800 0.001 0.000 2.184 50 G HA2 -0.251 3.722 3.960 0.022 0.000 0.206 50 G HA3 -0.251 3.758 3.960 0.083 0.000 0.206 50 G C -1.508 173.389 174.900 -0.005 0.000 0.995 50 G CA -0.464 44.656 45.100 0.033 0.000 0.651 50 G HN 0.037 8.213 8.290 -0.191 0.000 0.511 51 Q N 0.287 120.069 119.800 -0.029 0.000 2.300 51 Q HA -0.005 4.330 4.340 -0.009 0.000 0.280 51 Q C -0.187 175.794 176.000 -0.032 0.000 1.033 51 Q CA 0.651 56.440 55.803 -0.025 0.000 0.903 51 Q CB 0.304 29.023 28.738 -0.031 0.000 1.195 51 Q HN -0.201 7.990 8.270 -0.050 0.048 0.386 52 V N -1.178 118.724 119.914 -0.020 0.000 3.114 52 V HA 0.441 4.544 4.120 -0.028 0.000 0.308 52 V C -2.240 173.844 176.094 -0.015 0.000 1.168 52 V CA -3.274 59.014 62.300 -0.021 0.000 1.015 52 V CB 0.972 32.785 31.823 -0.017 0.000 1.050 52 V HN 0.009 8.191 8.190 -0.013 0.000 0.433 53 P HA 0.036 4.449 4.420 -0.012 0.000 0.268 53 P C -1.100 176.195 177.300 -0.009 0.000 1.204 53 P CA -0.584 62.509 63.100 -0.012 0.000 0.768 53 P CB 0.341 32.033 31.700 -0.013 0.000 0.842 54 M N 2.270 121.866 119.600 -0.006 0.000 2.303 54 M HA 0.050 4.798 4.480 -0.003 -0.270 0.350 54 M C 0.590 176.888 176.300 -0.004 0.000 1.518 54 M CA -2.137 53.160 55.300 -0.004 0.000 1.070 54 M CB -1.495 31.104 32.600 -0.003 0.000 1.910 54 M HN -0.022 8.265 8.290 -0.007 0.000 0.458 55 c N 6.019 124.617 118.600 -0.003 0.000 2.398 55 c HA -0.078 4.489 4.570 -0.004 0.000 0.364 55 c C -0.304 173.786 174.090 -0.001 0.000 1.219 55 c CA -0.021 56.306 56.329 -0.003 0.000 2.312 55 c CB 0.104 42.612 42.510 -0.003 0.000 2.428 55 c HN 0.494 8.756 8.230 -0.003 -0.034 0.564 56 D N 4.263 124.663 120.400 -0.000 0.000 2.451 56 D HA 0.037 4.677 4.640 0.001 0.000 0.259 56 D C -0.372 175.930 176.300 0.003 0.000 1.201 56 D CA -0.672 53.328 54.000 0.001 0.000 1.028 56 D CB 2.017 42.818 40.800 0.001 0.000 1.095 56 D HN -0.014 8.355 8.370 -0.001 0.000 0.539 57 A N -1.873 120.950 122.820 0.004 0.000 1.873 57 A HA -0.141 4.183 4.320 0.007 0.000 0.215 57 A C 1.520 179.109 177.584 0.008 0.000 1.186 57 A CA 2.733 54.774 52.037 0.007 0.000 0.616 57 A CB 0.522 19.526 19.000 0.007 0.000 0.823 57 A HN 0.276 8.428 8.150 0.004 0.000 0.442 58 G N -3.057 105.747 108.800 0.007 0.000 2.459 58 G HA2 -0.120 3.846 3.960 0.010 0.000 0.213 58 G HA3 -0.120 3.844 3.960 0.007 0.000 0.213 58 G C -0.635 174.268 174.900 0.006 0.000 1.155 58 G CA 0.030 45.135 45.100 0.008 0.000 0.811 58 G HN -0.253 8.362 8.290 0.005 -0.322 0.534 59 E N 0.865 121.067 120.200 0.004 0.000 2.492 59 E HA -0.326 4.025 4.350 0.001 0.000 0.266 59 E C -0.604 175.996 176.600 0.001 0.000 1.047 59 E CA 0.401 56.802 56.400 0.001 0.000 0.968 59 E CB 0.721 30.421 29.700 -0.000 0.000 0.960 59 E HN -0.050 8.851 8.360 0.003 -0.539 0.452 60 Q N 2.668 122.468 119.800 -0.001 0.000 2.281 60 Q HA -0.100 4.488 4.340 -0.002 -0.249 0.267 60 Q C 0.159 176.155 176.000 -0.007 0.000 1.053 60 Q CA 0.802 56.603 55.803 -0.004 0.000 0.905 60 Q CB 0.302 29.037 28.738 -0.005 0.000 1.195 60 Q HN 0.308 8.577 8.270 -0.001 0.000 0.398 61 c N 1.692 120.287 118.600 -0.008 0.000 2.780 61 c HA 0.259 4.823 4.570 -0.010 0.000 0.267 61 c C -1.343 172.737 174.090 -0.018 0.000 1.266 61 c CA -2.182 54.140 56.329 -0.011 0.000 1.709 61 c CB 0.449 42.953 42.510 -0.009 0.000 1.975 61 c HN 0.102 8.328 8.230 -0.007 0.000 0.582 62 A N -1.000 121.807 122.820 -0.023 0.000 2.560 62 A HA 0.728 5.223 4.320 -0.028 -0.192 0.300 62 A C -2.436 175.127 177.584 -0.035 0.000 1.062 62 A CA -0.468 51.550 52.037 -0.032 0.000 0.767 62 A CB 2.033 21.007 19.000 -0.043 0.000 1.288 62 A HN -0.744 7.349 8.150 -0.020 0.045 0.396 63 V N -0.959 118.935 119.914 -0.033 0.000 2.407 63 V HA 0.355 4.458 4.120 -0.028 0.000 0.278 63 V C -1.469 174.600 176.094 -0.042 0.000 1.037 63 V CA -1.700 60.582 62.300 -0.031 0.000 0.900 63 V CB 1.842 33.652 31.823 -0.021 0.000 0.983 63 V HN 0.602 8.685 8.190 -0.030 0.089 0.459 64 R N 9.577 130.048 120.500 -0.048 0.000 2.230 64 R HA 0.059 4.359 4.340 -0.066 0.000 0.337 64 R C -1.013 175.267 176.300 -0.033 0.000 1.063 64 R CA -0.367 55.697 56.100 -0.059 0.000 0.935 64 R CB -0.359 29.885 30.300 -0.094 0.000 1.121 64 R HN 0.624 8.870 8.270 -0.040 0.000 0.486 65 K N 5.948 126.332 120.400 -0.027 0.000 2.597 65 K HA 0.166 4.480 4.320 -0.011 0.000 0.282 65 K C -0.634 175.958 176.600 -0.014 0.000 0.975 65 K CA -0.628 55.650 56.287 -0.015 0.000 0.867 65 K CB 2.138 34.632 32.500 -0.011 0.000 1.465 65 K HN -0.062 8.168 8.250 -0.032 0.000 0.417 66 G N 2.397 111.192 108.800 -0.008 0.000 5.266 66 G HA2 -0.401 3.557 3.960 -0.004 0.000 0.262 66 G HA3 -0.401 3.554 3.960 -0.008 0.000 0.262 66 G C -0.935 173.960 174.900 -0.007 0.000 1.359 66 G CA 0.830 45.926 45.100 -0.007 0.000 0.955 66 G HN 0.299 8.586 8.290 -0.005 0.000 0.754 67 A N 1.608 124.421 122.820 -0.012 0.000 1.547 67 A HA -0.007 4.307 4.320 -0.010 0.000 0.206 67 A C -0.623 176.948 177.584 -0.021 0.000 1.773 67 A CA 0.084 52.113 52.037 -0.013 0.000 1.530 67 A CB 0.723 19.718 19.000 -0.008 0.000 1.435 67 A HN 0.223 8.317 8.150 -0.015 0.047 0.420 68 R N -0.294 120.193 120.500 -0.022 0.000 2.549 68 R HA 0.443 4.763 4.340 -0.033 0.000 0.259 68 R C -1.479 174.798 176.300 -0.038 0.000 1.095 68 R CA -1.000 55.083 56.100 -0.029 0.000 1.148 68 R CB 1.430 31.717 30.300 -0.021 0.000 1.181 68 R HN 0.000 8.260 8.270 -0.017 0.000 0.571 69 I N -0.097 120.445 120.570 -0.046 0.000 2.499 69 I HA 0.399 4.726 4.170 -0.056 -0.191 0.296 69 I C 0.688 176.783 176.117 -0.037 0.000 0.992 69 I CA -2.087 59.182 61.300 -0.052 0.000 1.297 69 I CB 0.468 38.426 38.000 -0.070 0.000 1.410 69 I HN 0.192 8.375 8.210 -0.044 0.000 0.507 70 G N 4.442 113.222 108.800 -0.034 0.000 2.504 70 G HA2 0.122 4.068 3.960 -0.023 0.000 0.326 70 G HA3 0.122 4.068 3.960 -0.023 0.000 0.326 70 G C -1.511 173.374 174.900 -0.026 0.000 1.073 70 G CA -0.952 44.133 45.100 -0.026 0.000 1.030 70 G HN 0.762 8.950 8.290 -0.038 0.079 0.448 71 K N 6.967 127.353 120.400 -0.024 0.000 2.448 71 K HA -0.244 4.062 4.320 -0.024 0.000 0.278 71 K C -0.786 175.802 176.600 -0.020 0.000 1.009 71 K CA 0.598 56.872 56.287 -0.022 0.000 0.995 71 K CB 0.053 32.542 32.500 -0.019 0.000 0.917 71 K HN 0.255 8.491 8.250 -0.022 0.000 0.481 72 L N 2.815 124.027 121.223 -0.018 0.000 2.666 72 L HA 0.363 4.693 4.340 -0.017 0.000 0.184 72 L C -1.018 175.843 176.870 -0.015 0.000 1.092 72 L CA 0.467 55.297 54.840 -0.016 0.000 0.857 72 L CB 1.936 43.987 42.059 -0.014 0.000 1.281 72 L HN 0.307 8.440 8.230 -0.018 0.086 0.489 73 c N -6.403 112.190 118.600 -0.013 0.000 3.288 73 c HA 0.435 5.041 4.570 -0.012 -0.043 0.318 73 c C -1.839 172.246 174.090 -0.008 0.000 1.356 73 c CA -2.555 53.767 56.329 -0.011 0.000 1.359 73 c CB 3.294 45.798 42.510 -0.009 0.000 1.688 73 c HN -0.604 7.618 8.230 -0.013 0.000 0.467 74 D N -1.697 118.699 120.400 -0.006 0.000 2.264 74 D HA 0.172 4.809 4.640 -0.004 0.000 0.249 74 D C -0.631 175.668 176.300 -0.001 0.000 1.070 74 D CA -0.867 53.131 54.000 -0.003 0.000 0.912 74 D CB 1.347 42.146 40.800 -0.001 0.000 1.193 74 D HN -0.132 8.234 8.370 -0.006 0.000 0.427 75 c N 1.801 120.401 118.600 0.000 0.000 2.601 75 c HA 0.206 4.777 4.570 0.002 0.000 0.409 75 c C -1.143 172.950 174.090 0.004 0.000 1.293 75 c CA -1.182 55.148 56.329 0.003 0.000 2.101 75 c CB -0.836 41.676 42.510 0.005 0.000 2.639 75 c HN 0.533 8.763 8.230 0.000 0.000 0.592 76 P HA -0.004 4.418 4.420 0.003 0.000 0.266 76 P C -0.670 176.633 177.300 0.005 0.000 1.195 76 P CA -0.346 62.757 63.100 0.004 0.000 0.768 76 P CB 0.852 32.554 31.700 0.004 0.000 0.838 77 R N 3.063 123.567 120.500 0.005 0.000 2.486 77 R HA -0.338 4.006 4.340 0.006 0.000 0.304 77 R C 0.973 177.276 176.300 0.006 0.000 0.913 77 R CA 1.826 57.929 56.100 0.006 0.000 1.124 77 R CB -1.035 29.268 30.300 0.005 0.000 0.891 77 R HN 0.417 8.689 8.270 0.004 0.000 0.410 78 G N 2.900 111.704 108.800 0.008 0.000 2.213 78 G HA2 -0.274 3.691 3.960 0.008 0.000 0.226 78 G HA3 -0.274 3.691 3.960 0.007 0.000 0.226 78 G C -0.996 173.910 174.900 0.010 0.000 0.992 78 G CA -0.338 44.767 45.100 0.008 0.000 0.632 78 G HN 0.491 8.786 8.290 0.008 0.000 0.511 79 T N 0.807 115.367 114.554 0.010 0.000 2.841 79 T HA 0.347 4.706 4.350 0.014 0.000 0.283 79 T C -1.509 173.199 174.700 0.013 0.000 1.000 79 T CA -1.615 60.492 62.100 0.012 0.000 0.977 79 T CB 2.267 71.142 68.868 0.011 0.000 0.979 79 T HN -0.050 8.020 8.240 0.009 0.175 0.446 80 S N 1.891 117.601 115.700 0.017 0.000 2.767 80 S HA 0.059 4.536 4.470 0.013 0.000 0.300 80 S C -1.523 173.087 174.600 0.016 0.000 1.123 80 S CA -1.490 56.721 58.200 0.017 0.000 0.992 80 S CB 1.634 64.849 63.200 0.024 0.000 1.138 80 S HN 0.056 8.208 8.310 0.020 0.170 0.550 81 c N 0.496 119.101 118.600 0.009 0.000 2.225 81 c HA 0.091 4.662 4.570 0.001 0.000 0.328 81 c C -0.118 173.970 174.090 -0.003 0.000 1.187 81 c CA -0.432 55.896 56.329 -0.002 0.000 1.665 81 c CB -1.360 41.140 42.510 -0.016 0.000 2.253 81 c HN 0.260 8.495 8.230 0.008 0.000 0.497 82 N N 6.750 125.459 118.700 0.015 0.000 2.401 82 N HA 0.075 4.858 4.740 0.072 0.000 0.255 82 N C 0.449 175.927 175.510 -0.054 0.000 1.110 82 N CA 0.176 53.253 53.050 0.045 0.000 0.949 82 N CB 1.432 39.986 38.487 0.112 0.000 1.110 82 N HN 0.094 8.486 8.380 0.020 0.000 0.490 83 S N 6.595 122.150 115.700 -0.243 0.000 2.481 83 S HA -0.127 4.209 4.470 -0.223 0.000 0.231 83 S C 0.601 174.940 174.600 -0.436 0.000 0.996 83 S CA 2.090 60.056 58.200 -0.391 0.000 0.942 83 S CB -0.010 62.859 63.200 -0.552 0.000 0.768 83 S HN 0.269 8.421 8.310 -0.264 0.000 0.520 84 F N -1.287 118.664 119.950 0.002 0.000 2.220 84 F HA -0.037 4.491 4.527 0.001 0.000 0.290 84 F C 0.697 176.497 175.800 0.001 0.000 1.080 84 F CA 2.614 60.615 58.000 0.001 0.000 1.318 84 F CB 0.353 39.353 39.000 0.001 0.000 1.063 84 F HN -0.578 7.707 8.300 -0.245 -0.132 0.498 85 L N -3.529 117.816 121.223 0.203 0.000 2.375 85 L HA -0.135 4.265 4.340 0.100 0.000 0.215 85 L C 0.356 177.258 176.870 0.053 0.000 1.108 85 L CA 1.477 56.382 54.840 0.108 0.000 0.830 85 L CB 0.746 42.864 42.059 0.099 0.000 0.959 85 L HN 0.224 9.184 8.230 0.260 -0.574 0.457 86 L N -6.932 114.308 121.223 0.028 0.000 3.898 86 L HA -0.469 3.925 4.340 -0.019 -0.066 0.407 86 L C -1.653 175.222 176.870 0.009 0.000 1.207 86 L CA 0.649 55.489 54.840 0.001 0.000 0.931 86 L CB -3.362 38.696 42.059 -0.002 0.000 2.014 86 L HN 0.183 8.325 8.230 0.028 0.105 0.858 87 K N -4.194 116.218 120.400 0.020 0.000 2.352 87 K HA 0.513 4.840 4.320 0.012 0.000 0.240 87 K C -1.165 175.446 176.600 0.018 0.000 1.017 87 K CA -3.001 53.297 56.287 0.018 0.000 0.851 87 K CB 3.609 36.124 32.500 0.025 0.000 1.261 87 K HN -0.787 7.459 8.250 0.031 0.023 0.451 88 c N 2.000 120.608 118.600 0.014 0.000 2.400 88 c HA 0.462 5.246 4.570 0.013 -0.206 0.457 88 c C -0.053 174.048 174.090 0.019 0.000 1.020 88 c CA 0.719 57.056 56.329 0.014 0.000 1.258 88 c CB -2.859 39.657 42.510 0.009 0.000 1.532 88 c HN 0.177 8.415 8.230 0.012 0.000 0.537 89 L N 0.000 121.239 121.223 0.027 0.000 0.000 89 L HA 0.000 4.355 4.340 0.024 0.000 0.000 89 L CA 0.000 54.858 54.840 0.031 0.000 0.000 89 L CB 0.000 42.084 42.059 0.042 0.000 0.000 89 L HN 0.000 8.217 8.230 0.031 0.031 0.000