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 2xbw_1_L DATA FIRST_RESID 89 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 89 c HA 0.000 nan 4.570 nan 0.000 0.325 89 c C 0.000 174.079 174.090 -0.019 0.000 1.270 89 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 89 c CB 0.000 42.487 42.510 -0.039 0.000 2.134 90 S N 1.218 116.911 115.700 -0.012 0.000 2.392 90 S HA -0.080 4.390 4.470 -0.000 0.000 0.232 90 S C 0.485 175.079 174.600 -0.010 0.000 1.041 90 S CA 1.344 59.538 58.200 -0.010 0.000 1.026 90 S CB -0.078 63.118 63.200 -0.006 0.000 0.845 90 S HN 0.615 nan 8.310 nan 0.000 0.465 91 L N 0.674 121.891 121.223 -0.010 0.000 2.431 91 L HA 0.367 4.707 4.340 -0.000 0.000 0.266 91 L C -0.481 176.382 176.870 -0.011 0.000 0.978 91 L CA -0.468 54.366 54.840 -0.010 0.000 0.822 91 L CB 2.023 44.078 42.059 -0.007 0.000 1.310 91 L HN -0.113 nan 8.230 nan 0.000 0.409 92 D N 1.472 121.864 120.400 -0.012 0.000 3.046 92 D HA -0.230 4.409 4.640 -0.000 0.000 0.210 92 D C 0.493 176.782 176.300 -0.018 0.000 1.124 92 D CA 1.415 55.407 54.000 -0.014 0.000 0.986 92 D CB -0.656 40.137 40.800 -0.012 0.000 1.118 92 D HN 0.914 nan 8.370 nan 0.000 0.416 93 N N -0.406 118.282 118.700 -0.020 0.000 2.725 93 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 93 N C 0.770 176.264 175.510 -0.027 0.000 1.103 93 N CA 2.373 55.407 53.050 -0.027 0.000 0.707 93 N CB -1.261 37.208 38.487 -0.029 0.000 1.043 93 N HN 0.858 nan 8.380 nan 0.000 0.553 94 G N -0.158 108.630 108.800 -0.019 0.000 2.168 94 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 94 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 94 G C 0.312 175.205 174.900 -0.012 0.000 0.997 94 G CA 0.521 45.613 45.100 -0.013 0.000 0.708 94 G HN 0.764 nan 8.290 nan 0.000 0.520 95 D N -2.611 117.779 120.400 -0.016 0.000 3.079 95 D HA -0.204 4.436 4.640 -0.000 0.000 0.214 95 D C 0.822 177.108 176.300 -0.024 0.000 1.145 95 D CA 1.363 55.353 54.000 -0.018 0.000 0.958 95 D CB -1.984 38.809 40.800 -0.012 0.000 1.117 95 D HN 0.712 nan 8.370 nan 0.000 0.416 96 c N 0.727 119.310 118.600 -0.029 0.000 2.536 96 c HA 0.141 4.711 4.570 -0.000 0.000 0.396 96 c C 1.985 176.037 174.090 -0.065 0.000 1.279 96 c CA -0.526 55.779 56.329 -0.040 0.000 2.148 96 c CB 1.064 43.553 42.510 -0.035 0.000 2.584 96 c HN 0.163 nan 8.230 nan 0.000 0.579 97 D N -0.197 120.149 120.400 -0.089 0.000 2.149 97 D HA -0.034 4.605 4.640 -0.000 0.000 0.201 97 D C 1.665 177.855 176.300 -0.183 0.000 0.972 97 D CA 1.477 55.404 54.000 -0.121 0.000 0.835 97 D CB 0.359 41.083 40.800 -0.128 0.000 0.966 97 D HN 0.707 nan 8.370 nan 0.000 0.476 98 Q N -1.451 118.205 119.800 -0.240 0.000 2.282 98 Q HA 0.236 4.576 4.340 -0.000 0.000 0.193 98 Q C -0.399 175.477 176.000 -0.207 0.000 0.742 98 Q CA -0.593 54.982 55.803 -0.380 0.000 0.560 98 Q CB 0.302 28.584 28.738 -0.759 0.000 2.766 98 Q HN -0.005 nan 8.270 nan 0.000 0.318 99 F N 0.831 120.731 119.950 -0.084 0.000 2.389 99 F HA 0.355 4.882 4.527 0.000 0.000 0.337 99 F C 0.178 175.857 175.800 -0.201 0.000 1.112 99 F CA -1.425 56.500 58.000 -0.125 0.000 1.192 99 F CB 0.722 39.738 39.000 0.027 0.000 1.185 99 F HN 0.231 nan 8.300 nan 0.000 0.552 100 c N 3.347 121.812 118.600 -0.226 0.000 2.482 100 c HA 0.777 5.347 4.570 -0.000 0.000 0.317 100 c C -1.042 172.704 174.090 -0.572 0.000 1.197 100 c CA -0.354 55.825 56.329 -0.249 0.000 1.432 100 c CB -0.172 42.268 42.510 -0.117 0.000 2.062 100 c HN 0.917 nan 8.230 nan 0.000 0.471 101 H N 1.664 120.759 119.070 0.042 0.000 2.895 101 H HA 0.493 5.049 4.556 -0.000 0.000 0.373 101 H C -0.924 174.413 175.328 0.015 0.000 1.174 101 H CA -0.565 55.495 56.048 0.020 0.000 1.144 101 H CB 1.178 30.948 29.762 0.013 0.000 1.793 101 H HN 0.686 nan 8.280 nan 0.000 0.551 102 E N 1.010 121.282 120.200 0.120 0.000 2.035 102 E HA 0.216 4.566 4.350 -0.000 0.000 0.271 102 E C -0.736 175.902 176.600 0.063 0.000 0.953 102 E CA -0.697 55.744 56.400 0.068 0.000 0.777 102 E CB 1.293 31.017 29.700 0.040 0.000 1.104 102 E HN 0.507 nan 8.360 nan 0.000 0.408 103 E N 4.113 124.347 120.200 0.057 0.000 2.073 103 E HA 0.037 4.387 4.350 -0.000 0.000 0.269 103 E C -0.822 175.792 176.600 0.025 0.000 0.917 103 E CA -0.491 55.931 56.400 0.036 0.000 0.757 103 E CB 0.444 30.164 29.700 0.033 0.000 1.111 103 E HN 0.539 nan 8.360 nan 0.000 0.410 104 Q N 3.199 123.011 119.800 0.019 0.000 2.451 104 Q HA -0.233 4.107 4.340 -0.000 0.000 0.334 104 Q C -0.595 175.413 176.000 0.015 0.000 1.462 104 Q CA 0.436 56.247 55.803 0.014 0.000 0.876 104 Q CB -1.559 27.186 28.738 0.011 0.000 1.125 104 Q HN 0.812 nan 8.270 nan 0.000 0.358 105 N N -0.615 118.094 118.700 0.015 0.000 2.701 105 N HA -0.197 4.542 4.740 -0.000 0.000 0.252 105 N C -1.015 174.504 175.510 0.015 0.000 1.002 105 N CA 1.685 54.743 53.050 0.013 0.000 0.758 105 N CB -0.359 38.134 38.487 0.010 0.000 0.937 105 N HN 0.545 nan 8.380 nan 0.000 0.538 106 S N -1.311 114.401 115.700 0.020 0.000 2.533 106 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 106 S C -0.516 174.102 174.600 0.030 0.000 1.143 106 S CA -0.795 57.418 58.200 0.021 0.000 0.891 106 S CB 1.320 64.532 63.200 0.019 0.000 1.105 106 S HN 0.028 nan 8.310 nan 0.000 0.468 107 V N 4.141 124.071 119.914 0.027 0.000 2.555 107 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 107 V C -0.310 175.812 176.094 0.046 0.000 1.044 107 V CA 0.017 62.337 62.300 0.033 0.000 1.026 107 V CB 1.261 33.095 31.823 0.019 0.000 0.981 107 V HN 0.669 nan 8.190 nan 0.000 0.480 108 V N 5.006 124.965 119.914 0.075 0.000 2.482 108 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 108 V C -0.102 176.074 176.094 0.137 0.000 1.026 108 V CA -0.594 61.766 62.300 0.099 0.000 0.856 108 V CB 1.576 33.469 31.823 0.116 0.000 1.001 108 V HN 0.985 nan 8.190 nan 0.000 0.424 109 c N 3.875 122.533 118.600 0.096 0.000 2.459 109 c HA 0.886 5.456 4.570 -0.000 0.000 0.374 109 c C 0.809 174.981 174.090 0.136 0.000 1.241 109 c CA -0.229 56.155 56.329 0.092 0.000 2.352 109 c CB 0.907 43.435 42.510 0.031 0.000 2.490 109 c HN 1.042 nan 8.230 nan 0.000 0.583 110 S N 0.271 116.071 115.700 0.167 0.000 2.656 110 S HA 0.811 5.281 4.470 -0.000 0.000 0.273 110 S C -1.155 173.475 174.600 0.050 0.000 1.168 110 S CA -0.675 57.636 58.200 0.186 0.000 0.817 110 S CB 0.704 64.104 63.200 0.333 0.000 1.146 110 S HN 0.833 nan 8.310 nan 0.000 0.475 111 c N 0.766 119.378 118.600 0.019 0.000 3.044 111 c HA 0.978 5.548 4.570 -0.000 0.000 0.315 111 c C 0.984 175.022 174.090 -0.087 0.000 1.320 111 c CA -0.464 55.706 56.329 -0.265 0.000 1.582 111 c CB 1.014 43.425 42.510 -0.165 0.000 2.039 111 c HN 1.263 nan 8.230 nan 0.000 0.466 112 A N 1.018 123.676 122.820 -0.269 0.000 2.386 112 A HA 0.505 4.825 4.320 -0.000 0.000 0.246 112 A C 0.489 178.227 177.584 0.257 0.000 1.089 112 A CA -0.070 52.047 52.037 0.134 0.000 0.790 112 A CB 0.140 19.181 19.000 0.068 0.000 1.042 112 A HN 0.939 nan 8.150 nan 0.000 0.497 113 R N -0.158 120.484 120.500 0.235 0.000 2.698 113 R HA 0.304 4.644 4.340 -0.000 0.000 0.266 113 R C 1.066 177.467 176.300 0.168 0.000 1.026 113 R CA 1.287 57.489 56.100 0.170 0.000 1.102 113 R CB -0.155 30.219 30.300 0.124 0.000 0.978 113 R HN 1.852 nan 8.270 nan 0.000 0.436 114 G N 1.646 110.490 108.800 0.074 0.000 2.176 114 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 114 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 114 G C -0.786 173.970 174.900 -0.240 0.000 0.979 114 G CA 0.340 45.395 45.100 -0.074 0.000 0.641 114 G HN 0.594 nan 8.290 nan 0.000 0.530 115 Y N -0.305 119.992 120.300 -0.006 0.000 2.576 115 Y HA 0.711 5.261 4.550 -0.000 0.000 0.346 115 Y C 0.410 176.302 175.900 -0.013 0.000 1.018 115 Y CA -0.500 57.586 58.100 -0.023 0.000 1.050 115 Y CB 2.300 40.728 38.460 -0.054 0.000 1.280 115 Y HN 0.086 nan 8.280 nan 0.000 0.474 116 T N 2.543 117.193 114.554 0.161 0.000 2.886 116 T HA 0.339 4.689 4.350 -0.000 0.000 0.292 116 T C -1.333 173.411 174.700 0.074 0.000 1.012 116 T CA -0.660 61.493 62.100 0.088 0.000 0.982 116 T CB 1.504 70.401 68.868 0.049 0.000 1.018 116 T HN 0.402 nan 8.240 nan 0.000 0.451 117 L N 3.485 124.738 121.223 0.050 0.000 2.455 117 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 117 L C 0.612 177.497 176.870 0.025 0.000 1.174 117 L CA 0.070 54.928 54.840 0.030 0.000 0.869 117 L CB -0.253 41.824 42.059 0.030 0.000 1.130 117 L HN 0.856 nan 8.230 nan 0.000 0.474 118 A N 3.873 126.703 122.820 0.017 0.000 2.346 118 A HA 0.171 4.491 4.320 -0.000 0.000 0.252 118 A C 1.094 178.685 177.584 0.010 0.000 1.089 118 A CA 0.010 52.056 52.037 0.013 0.000 0.797 118 A CB 0.006 19.011 19.000 0.008 0.000 1.047 118 A HN 0.891 nan 8.150 nan 0.000 0.494 119 D N 0.737 121.142 120.400 0.009 0.000 2.133 119 D HA -0.235 4.405 4.640 -0.000 0.000 0.192 119 D C 1.403 177.707 176.300 0.006 0.000 1.001 119 D CA 2.172 56.177 54.000 0.007 0.000 0.844 119 D CB -0.324 40.479 40.800 0.005 0.000 0.944 119 D HN 0.803 nan 8.370 nan 0.000 0.447 120 N N 0.290 118.993 118.700 0.004 0.000 2.585 120 N HA -0.056 4.683 4.740 -0.000 0.000 0.188 120 N C 1.399 176.911 175.510 0.004 0.000 1.102 120 N CA 1.307 54.358 53.050 0.002 0.000 0.920 120 N CB -0.605 37.881 38.487 -0.001 0.000 0.963 120 N HN 0.212 nan 8.380 nan 0.000 0.447 121 G N -0.581 108.222 108.800 0.006 0.000 2.179 121 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.257 121 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.257 121 G C 0.647 175.551 174.900 0.006 0.000 1.010 121 G CA 0.948 46.054 45.100 0.010 0.000 0.736 121 G HN 0.561 nan 8.290 nan 0.000 0.513 122 K N -0.967 119.431 120.400 -0.004 0.000 2.567 122 K HA 0.530 4.849 4.320 -0.000 0.000 0.199 122 K C 1.437 178.019 176.600 -0.031 0.000 1.412 122 K CA 0.376 56.655 56.287 -0.014 0.000 1.020 122 K CB 0.538 33.030 32.500 -0.013 0.000 1.487 122 K HN 0.533 nan 8.250 nan 0.000 0.531 123 A N 1.138 123.943 122.820 -0.025 0.000 2.313 123 A HA 0.401 4.720 4.320 -0.000 0.000 0.261 123 A C -0.266 177.298 177.584 -0.033 0.000 1.090 123 A CA -0.219 51.797 52.037 -0.034 0.000 0.807 123 A CB 0.347 19.337 19.000 -0.016 0.000 1.055 123 A HN 0.368 nan 8.150 nan 0.000 0.492 124 c N 1.589 120.161 118.600 -0.047 0.000 2.379 124 c HA 0.604 5.174 4.570 -0.000 0.000 0.323 124 c C -0.410 173.747 174.090 0.112 0.000 1.262 124 c CA -0.552 55.767 56.329 -0.017 0.000 1.581 124 c CB 0.290 42.670 42.510 -0.216 0.000 2.221 124 c HN 0.585 nan 8.230 nan 0.000 0.497 125 I N 4.444 125.111 120.570 0.162 0.000 2.389 125 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 125 I C -2.280 173.910 176.117 0.122 0.000 0.999 125 I CA -2.847 58.532 61.300 0.132 0.000 1.129 125 I CB 1.198 39.230 38.000 0.053 0.000 1.288 125 I HN 0.269 nan 8.210 nan 0.000 0.444 126 P HA 0.174 nan 4.420 nan 0.000 0.269 126 P C 0.605 177.793 177.300 -0.186 0.000 1.209 126 P CA 0.143 63.056 63.100 -0.311 0.000 0.776 126 P CB 0.815 32.344 31.700 -0.286 0.000 0.876 127 T N -0.217 114.207 114.554 -0.217 0.000 3.040 127 T HA 0.232 4.582 4.350 -0.000 0.000 0.252 127 T C 0.863 175.497 174.700 -0.110 0.000 1.064 127 T CA 0.695 62.723 62.100 -0.119 0.000 1.110 127 T CB 0.054 68.871 68.868 -0.086 0.000 0.921 127 T HN 0.580 nan 8.240 nan 0.000 0.480 128 G N 1.195 109.908 108.800 -0.145 0.000 3.042 128 G HA2 0.516 4.476 3.960 -0.000 0.000 0.278 128 G HA3 0.516 4.476 3.960 -0.000 0.000 0.278 128 G C -1.925 172.877 174.900 -0.164 0.000 1.371 128 G CA -1.033 43.999 45.100 -0.112 0.000 1.009 128 G HN -0.137 nan 8.290 nan 0.000 0.523 129 P HA 0.027 nan 4.420 nan 0.000 0.225 129 P C -0.584 176.287 177.300 -0.714 0.000 1.156 129 P CA 0.928 63.779 63.100 -0.415 0.000 0.787 129 P CB 0.239 31.699 31.700 -0.399 0.000 0.802 130 Y N 1.465 121.728 120.300 -0.063 0.000 2.495 130 Y HA 0.340 4.889 4.550 -0.000 0.000 0.362 130 Y C -1.856 173.996 175.900 -0.080 0.000 0.956 130 Y CA -2.745 55.323 58.100 -0.053 0.000 1.127 130 Y CB 0.024 38.464 38.460 -0.033 0.000 1.173 130 Y HN 0.030 nan 8.280 nan 0.000 0.639 131 P HA 0.110 nan 4.420 nan 0.000 0.272 131 P C 0.281 177.575 177.300 -0.011 0.000 1.223 131 P CA -0.276 62.706 63.100 -0.196 0.000 0.784 131 P CB 1.086 32.459 31.700 -0.545 0.000 0.923 132 C N -0.343 118.988 119.300 0.052 0.000 2.702 132 C HA 0.508 4.968 4.460 -0.000 0.000 0.411 132 C C 1.642 176.758 174.990 0.209 0.000 1.286 132 C CA 0.476 59.582 59.018 0.147 0.000 1.979 132 C CB -1.103 26.736 27.740 0.165 0.000 2.728 132 C HN 1.029 nan 8.230 nan 0.000 0.652 133 G N 1.777 110.661 108.800 0.140 0.000 2.155 133 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 133 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 133 G C -0.134 174.828 174.900 0.104 0.000 0.983 133 G CA 0.615 45.783 45.100 0.113 0.000 0.676 133 G HN 0.897 nan 8.290 nan 0.000 0.528 134 K N 0.536 121.004 120.400 0.114 0.000 2.221 134 K HA 0.418 4.738 4.320 -0.000 0.000 0.258 134 K C 0.545 177.193 176.600 0.079 0.000 0.944 134 K CA -0.582 55.760 56.287 0.091 0.000 0.823 134 K CB 1.477 34.032 32.500 0.091 0.000 1.113 134 K HN 0.477 nan 8.250 nan 0.000 0.431 135 Q N 0.933 120.769 119.800 0.060 0.000 2.392 135 Q HA 0.091 4.431 4.340 -0.000 0.000 0.262 135 Q C 0.240 176.281 176.000 0.068 0.000 1.003 135 Q CA 0.147 55.985 55.803 0.058 0.000 0.888 135 Q CB 0.516 29.278 28.738 0.040 0.000 1.260 135 Q HN 0.596 nan 8.270 nan 0.000 0.435 136 T N -0.298 114.309 114.554 0.088 0.000 2.889 136 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 136 T C -0.457 174.290 174.700 0.078 0.000 0.995 136 T CA -0.798 61.374 62.100 0.120 0.000 1.092 136 T CB 0.550 69.538 68.868 0.200 0.000 0.954 136 T HN 0.200 nan 8.240 nan 0.000 0.506 137 L N 2.168 123.428 121.223 0.062 0.000 2.341 137 L HA 0.501 4.841 4.340 -0.000 0.000 0.267 137 L C 1.363 178.259 176.870 0.045 0.000 1.009 137 L CA -0.435 54.427 54.840 0.037 0.000 0.819 137 L CB 1.629 43.694 42.059 0.011 0.000 1.323 137 L HN 0.782 nan 8.230 nan 0.000 0.425 138 E N 1.367 121.589 120.200 0.035 0.000 2.030 138 E HA 0.253 4.603 4.350 -0.000 0.000 0.189 138 E C 0.501 177.113 176.600 0.020 0.000 0.974 138 E CA 1.040 57.461 56.400 0.036 0.000 0.807 138 E CB 0.311 30.028 29.700 0.029 0.000 0.771 138 E HN 0.590 nan 8.360 nan 0.000 0.451 139 R N 0.000 120.507 120.500 0.011 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 nan 56.100 nan 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535