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 1pdc_1_A DATA FIRST_RESID -4 DATA SEQUENCE DYAKXcVFPF IYGGKKYETc TKIGSMXWMS WcSLSPNYDK DRAWKYc 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 -4 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 -4 D C 0.000 176.249 176.300 -0.086 0.000 2.045 -4 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 -4 D CB 0.000 40.731 40.800 -0.115 0.000 0.688 -3 Y N 0.447 120.705 120.300 -0.070 0.000 2.666 -3 Y HA 0.058 4.569 4.550 -0.065 0.000 0.260 -3 Y C -1.293 174.580 175.900 -0.045 0.000 1.089 -3 Y CA -0.034 58.034 58.100 -0.054 0.000 1.246 -3 Y CB 2.051 40.494 38.460 -0.029 0.000 1.353 -3 Y HN 0.224 8.563 8.280 0.098 0.000 0.558 -2 A N -1.890 120.992 122.820 0.104 0.000 2.661 -2 A HA 0.352 4.726 4.320 0.089 0.000 0.278 -2 A C -1.639 175.950 177.584 0.008 0.000 1.090 -2 A CA -0.081 51.995 52.037 0.065 0.000 0.969 -2 A CB 1.774 20.806 19.000 0.053 0.000 1.240 -2 A HN 0.175 8.739 8.150 0.053 -0.382 0.578 2 V N 2.996 122.293 119.914 -1.029 0.000 2.465 2 V HA 0.251 4.057 4.120 -0.522 0.000 0.230 2 V C -1.131 174.657 176.094 -0.509 0.000 1.084 2 V CA 0.399 62.309 62.300 -0.649 0.000 1.092 2 V CB 1.760 33.325 31.823 -0.431 0.000 0.730 2 V HN 0.460 8.097 8.190 -0.921 0.000 0.491 3 F N -5.394 114.587 119.950 0.051 0.000 2.146 3 F HA -0.224 4.565 4.527 0.264 -0.104 0.469 3 F C -1.600 174.232 175.800 0.053 0.000 1.272 3 F CA -1.345 56.732 58.000 0.128 0.000 1.486 3 F CB -2.309 36.750 39.000 0.099 0.000 3.030 3 F HN -0.221 8.125 8.300 0.077 0.000 0.636 4 P HA 0.194 4.954 4.420 0.315 -0.151 0.275 4 P C -1.928 175.582 177.300 0.350 0.000 1.228 4 P CA -0.118 63.139 63.100 0.261 0.000 0.786 4 P CB 0.837 32.580 31.700 0.071 0.000 0.927 5 F N -2.225 117.859 119.950 0.224 0.000 2.639 5 F HA 0.637 5.379 4.527 0.211 -0.088 0.339 5 F C -1.980 173.940 175.800 0.199 0.000 1.071 5 F CA -3.026 55.124 58.000 0.249 0.000 0.994 5 F CB 3.428 42.663 39.000 0.391 0.000 1.341 5 F HN 0.485 8.902 8.300 0.195 0.000 0.498 6 I N -0.233 120.548 120.570 0.351 0.000 2.503 6 I HA 0.218 4.403 4.170 -0.097 -0.074 0.277 6 I C -1.496 174.865 176.117 0.407 0.000 1.078 6 I CA -1.329 60.067 61.300 0.161 0.000 1.184 6 I CB 0.180 38.275 38.000 0.159 0.000 1.353 6 I HN 0.402 8.972 8.210 0.601 0.000 0.490 7 Y N 9.191 129.580 120.300 0.148 0.000 2.754 7 Y HA -0.162 4.406 4.550 0.031 0.000 0.349 7 Y C 0.932 176.826 175.900 -0.009 0.000 1.179 7 Y CA 0.451 58.634 58.100 0.138 0.000 1.538 7 Y CB -0.575 38.092 38.460 0.345 0.000 1.200 7 Y HN 0.368 8.629 8.280 -0.033 0.000 0.522 8 G N 7.347 116.156 108.800 0.015 0.000 2.337 8 G HA2 -0.486 3.553 3.960 0.132 0.000 0.290 8 G HA3 -0.486 3.311 3.960 -0.271 0.000 0.290 8 G C -0.223 174.660 174.900 -0.028 0.000 1.003 8 G CA 0.536 45.612 45.100 -0.039 0.000 0.825 8 G HN 0.378 8.978 8.290 0.423 -0.056 0.509 9 G N -3.040 105.783 108.800 0.039 0.000 2.149 9 G HA2 -0.404 3.565 3.960 0.015 0.000 0.235 9 G HA3 -0.404 3.548 3.960 -0.014 0.000 0.235 9 G C -0.980 173.879 174.900 -0.068 0.000 1.018 9 G CA -0.198 44.898 45.100 -0.006 0.000 0.728 9 G HN -0.391 7.839 8.290 0.129 0.137 0.508 10 K N -0.648 119.698 120.400 -0.091 0.000 2.370 10 K HA 0.018 4.229 4.320 -0.182 0.000 0.194 10 K C -1.042 175.327 176.600 -0.385 0.000 1.070 10 K CA -0.027 56.138 56.287 -0.203 0.000 0.998 10 K CB 1.001 33.416 32.500 -0.141 0.000 0.911 10 K HN 0.094 8.198 8.250 -0.028 0.129 0.533 11 K N -3.884 116.300 120.400 -0.361 0.000 6.900 11 K HA -0.340 3.977 4.320 -0.419 -0.249 0.714 11 K C -1.283 174.813 176.600 -0.839 0.000 2.527 11 K CA 1.048 57.043 56.287 -0.487 0.000 1.868 11 K CB -1.144 31.154 32.500 -0.336 0.000 2.325 11 K HN -0.518 7.684 8.250 -0.205 -0.075 0.231 12 Y N 1.083 120.841 120.300 -0.902 0.000 2.689 12 Y HA 0.152 4.381 4.550 -0.534 0.000 0.333 12 Y C -1.784 173.644 175.900 -0.787 0.000 1.208 12 Y CA -0.559 56.990 58.100 -0.919 0.000 1.055 12 Y CB 4.794 42.541 38.460 -1.189 0.000 1.304 12 Y HN 0.528 8.245 8.280 -0.937 0.000 0.455 13 E N -0.216 119.813 120.200 -0.284 0.000 2.645 13 E HA 0.261 4.467 4.350 -0.240 0.000 0.198 13 E C -0.320 175.662 176.600 -1.030 0.000 1.091 13 E CA 0.690 56.856 56.400 -0.390 0.000 1.096 13 E CB 2.084 31.665 29.700 -0.199 0.000 2.013 13 E HN 0.578 8.844 8.360 -0.156 0.000 0.537 14 T N -0.263 113.896 114.554 -0.660 0.000 2.715 14 T HA -0.132 3.733 4.350 -0.809 0.000 0.320 14 T C 1.007 175.283 174.700 -0.707 0.000 1.046 14 T CA 0.463 62.161 62.100 -0.670 0.000 0.983 14 T CB 0.526 69.205 68.868 -0.315 0.000 1.183 14 T HN -0.308 7.697 8.240 -0.391 0.000 0.522 15 c N -0.185 118.101 118.600 -0.523 0.000 2.835 15 c HA 0.221 4.483 4.570 -0.802 -0.173 0.340 15 c C 0.412 174.036 174.090 -0.777 0.000 1.387 15 c CA 0.212 56.152 56.329 -0.648 0.000 2.196 15 c CB 0.048 42.283 42.510 -0.459 0.000 2.473 15 c HN 0.199 8.215 8.230 -0.357 0.000 0.757 16 T N -0.071 113.907 114.554 -0.960 0.000 3.435 16 T HA 0.124 4.106 4.350 -0.612 0.000 0.344 16 T C 0.289 174.713 174.700 -0.460 0.000 1.211 16 T CA -0.572 61.033 62.100 -0.826 0.000 1.104 16 T CB 2.027 70.098 68.868 -1.329 0.000 1.196 16 T HN 0.201 7.894 8.240 -1.078 -0.099 0.471 17 K N 9.414 129.687 120.400 -0.212 0.000 2.148 17 K HA -0.186 4.266 4.320 0.155 -0.039 0.204 17 K C 1.498 178.203 176.600 0.175 0.000 1.050 17 K CA 2.175 58.490 56.287 0.047 0.000 0.942 17 K CB 0.097 32.607 32.500 0.018 0.000 0.724 17 K HN 0.576 8.674 8.250 -0.253 0.000 0.446 18 I N -1.410 119.216 120.570 0.093 0.000 5.200 18 I HA -0.370 3.909 4.170 0.181 0.000 0.126 18 I C -0.902 175.343 176.117 0.213 0.000 1.374 18 I CA 0.941 62.368 61.300 0.212 0.000 2.633 18 I CB -0.816 37.426 38.000 0.404 0.000 2.409 18 I HN -0.593 7.575 8.210 -0.042 0.017 0.319 19 G N -1.715 107.181 108.800 0.160 0.000 2.137 19 G HA2 -0.354 3.677 3.960 0.118 0.000 0.237 19 G HA3 -0.354 3.687 3.960 0.135 0.000 0.237 19 G C -0.630 174.371 174.900 0.169 0.000 1.002 19 G CA -0.181 45.005 45.100 0.143 0.000 0.702 19 G HN -0.050 8.301 8.290 0.126 0.014 0.515 20 S N 0.628 116.459 115.700 0.218 0.000 2.140 20 S HA 0.307 4.906 4.470 0.214 0.000 0.218 20 S C -0.780 173.945 174.600 0.208 0.000 1.282 20 S CA 0.045 58.398 58.200 0.256 0.000 1.050 20 S CB 0.884 64.359 63.200 0.458 0.000 0.907 20 S HN -0.146 8.126 8.310 0.220 0.170 0.420 24 M N -0.984 118.693 119.600 0.129 0.000 2.196 24 M HA 0.096 4.473 4.480 -0.171 0.000 0.552 24 M C -2.717 173.565 176.300 -0.029 0.000 2.201 24 M CA -0.838 54.495 55.300 0.054 0.000 0.593 24 M CB 1.383 34.225 32.600 0.403 0.000 4.174 24 M HN -0.434 7.943 8.290 0.182 0.023 0.472 25 S N -4.957 110.604 115.700 -0.231 0.000 2.653 25 S HA 0.066 4.610 4.470 0.003 -0.072 0.264 25 S C -2.691 171.352 174.600 -0.927 0.000 1.070 25 S CA -0.322 57.651 58.200 -0.379 0.000 0.885 25 S CB 0.659 63.629 63.200 -0.383 0.000 1.157 25 S HN -0.332 7.719 8.310 -0.431 0.000 0.479 26 W N -3.382 117.583 121.300 -0.558 0.000 3.032 26 W HA 0.439 4.808 4.660 -0.565 -0.048 0.341 26 W C -2.508 173.889 176.519 -0.204 0.000 1.202 26 W CA -1.835 55.286 57.345 -0.373 0.000 1.132 26 W CB 1.552 31.102 29.460 0.150 0.000 1.465 26 W HN -0.191 7.517 8.180 -0.722 0.038 0.576 27 c N -1.601 117.048 118.600 0.081 0.000 2.667 27 c HA 0.463 4.641 4.570 -0.654 0.000 0.323 27 c C -1.694 172.509 174.090 0.187 0.000 1.214 27 c CA -2.171 54.072 56.329 -0.144 0.000 1.721 27 c CB 3.116 45.689 42.510 0.105 0.000 2.275 27 c HN 0.532 9.005 8.230 0.406 0.000 0.491 28 S N 2.282 117.869 115.700 -0.189 0.000 2.457 28 S HA 0.516 5.484 4.470 0.560 -0.161 0.289 28 S C 0.359 174.986 174.600 0.046 0.000 1.163 28 S CA -1.153 57.047 58.200 -0.001 0.000 1.078 28 S CB 0.259 62.887 63.200 -0.953 0.000 0.987 28 S HN 0.214 8.351 8.310 -0.288 0.000 0.482 29 L N 6.263 127.582 121.223 0.161 0.000 1.982 29 L HA -0.150 4.166 4.340 -0.041 0.000 0.206 29 L C 0.366 177.264 176.870 0.047 0.000 1.078 29 L CA 2.602 57.477 54.840 0.059 0.000 0.749 29 L CB 0.512 42.638 42.059 0.112 0.000 0.894 29 L HN 0.422 8.779 8.230 0.312 0.059 0.436 30 S N -5.434 110.347 115.700 0.135 0.000 2.603 30 S HA 0.084 4.630 4.470 0.126 0.000 0.268 30 S C -0.956 173.751 174.600 0.178 0.000 1.317 30 S CA -2.332 55.956 58.200 0.147 0.000 1.012 30 S CB 0.335 63.634 63.200 0.166 0.000 0.926 30 S HN -0.577 7.835 8.310 0.171 0.000 0.539 31 P HA -0.221 4.338 4.420 0.231 0.000 0.210 31 P C -0.303 177.189 177.300 0.320 0.000 1.185 31 P CA 1.577 64.802 63.100 0.208 0.000 0.924 31 P CB 0.109 31.890 31.700 0.135 0.000 0.786 32 N N -3.762 115.089 118.700 0.251 0.000 2.529 32 N HA -0.061 4.865 4.740 0.310 0.000 0.278 32 N C 0.125 175.838 175.510 0.337 0.000 1.146 32 N CA -0.077 53.137 53.050 0.274 0.000 0.980 32 N CB 1.415 40.006 38.487 0.173 0.000 1.124 32 N HN -0.322 8.175 8.380 0.196 0.000 0.458 33 Y N 6.510 126.982 120.300 0.287 0.000 2.226 33 Y HA -0.097 4.613 4.550 0.266 0.000 0.281 33 Y C 0.968 176.946 175.900 0.129 0.000 1.107 33 Y CA 2.967 61.229 58.100 0.271 0.000 1.109 33 Y CB 1.880 40.610 38.460 0.449 0.000 1.047 33 Y HN 0.065 8.566 8.280 0.510 0.085 0.494 34 D N -1.852 118.781 120.400 0.388 0.000 3.061 34 D HA -0.403 4.343 4.640 0.177 0.000 0.220 34 D C -1.039 175.256 176.300 -0.009 0.000 1.184 34 D CA 1.929 56.026 54.000 0.161 0.000 0.922 34 D CB -0.680 40.167 40.800 0.079 0.000 1.119 34 D HN -0.398 8.363 8.370 0.541 -0.066 0.400 35 K N -9.816 110.347 120.400 -0.395 0.000 3.510 35 K HA -0.420 3.307 4.320 -0.988 0.000 0.280 35 K C -0.582 175.800 176.600 -0.362 0.000 1.307 35 K CA 0.828 56.806 56.287 -0.515 0.000 0.955 35 K CB -2.018 30.423 32.500 -0.098 0.000 1.363 35 K HN 0.024 7.657 8.250 -0.810 0.132 0.492 36 D N 2.425 122.643 120.400 -0.303 0.000 2.662 36 D HA -0.076 4.520 4.640 -0.072 0.000 0.228 36 D C -0.728 175.519 176.300 -0.090 0.000 1.093 36 D CA -0.356 53.570 54.000 -0.123 0.000 1.075 36 D CB -1.454 39.315 40.800 -0.052 0.000 1.122 36 D HN 0.045 8.051 8.370 -0.318 0.173 0.475 37 R N -1.826 118.651 120.500 -0.040 0.000 3.424 37 R HA -0.410 4.053 4.340 0.205 0.000 0.247 37 R C -0.571 175.816 176.300 0.145 0.000 1.000 37 R CA 0.847 57.003 56.100 0.094 0.000 0.672 37 R CB -3.247 27.083 30.300 0.051 0.000 1.042 37 R HN 0.267 8.455 8.270 -0.049 0.053 0.470 38 A N -2.472 120.383 122.820 0.059 0.000 2.416 38 A HA 0.022 4.443 4.320 0.168 0.000 0.252 38 A C -1.454 176.427 177.584 0.496 0.000 1.353 38 A CA -0.220 51.920 52.037 0.171 0.000 0.996 38 A CB -0.373 18.663 19.000 0.061 0.000 0.961 38 A HN 0.418 8.393 8.150 -0.242 0.031 0.523 39 W N -6.425 114.945 121.300 0.117 0.000 2.826 39 W HA 0.675 5.674 4.660 0.271 -0.177 0.410 39 W C -2.504 174.118 176.519 0.171 0.000 1.128 39 W CA -2.148 55.347 57.345 0.250 0.000 1.176 39 W CB 2.306 31.977 29.460 0.352 0.000 1.475 39 W HN -0.977 7.458 8.180 0.585 0.097 0.588 40 K N -4.487 116.036 120.400 0.205 0.000 2.568 40 K HA 0.232 4.340 4.320 -0.354 0.000 0.273 40 K C -2.662 174.013 176.600 0.125 0.000 0.951 40 K CA -1.272 54.976 56.287 -0.065 0.000 0.854 40 K CB 3.464 35.976 32.500 0.019 0.000 1.424 40 K HN 0.347 8.986 8.250 0.647 0.000 0.427 41 Y N 1.708 121.951 120.300 -0.094 0.000 2.314 41 Y HA -0.094 4.641 4.550 0.309 0.000 0.334 41 Y C -0.447 175.525 175.900 0.119 0.000 1.266 41 Y CA 1.283 59.437 58.100 0.089 0.000 1.391 41 Y CB 0.867 39.329 38.460 0.003 0.000 1.306 41 Y HN 0.059 8.346 8.280 0.010 0.000 0.558 42 c N 0.000 118.269 118.600 -0.552 0.000 0.000 42 c HA 0.000 4.493 4.570 -0.128 0.000 0.000 42 c CA 0.000 56.140 56.329 -0.315 0.000 0.000 42 c CB 0.000 42.297 42.510 -0.355 0.000 0.000 42 c HN 0.000 7.230 8.230 -1.484 0.110 0.000