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 2k42_1_B DATA FIRST_RESID 73 DATA SEQUENCE GHMLPDVAQR LMQHLAEHGI QPARNMAEHI PPAPNW 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 73 G C 0.000 174.954 174.900 0.091 0.000 0.946 73 G CA 0.000 45.138 45.100 0.063 0.000 0.502 74 H N 2.492 121.568 119.070 0.010 0.000 2.559 74 H HA -0.125 4.439 4.556 0.013 0.000 0.273 74 H C 0.598 175.931 175.328 0.008 0.000 1.000 74 H CA 1.057 57.112 56.048 0.011 0.000 1.195 74 H CB 0.645 30.413 29.762 0.011 0.000 1.368 74 H HN 0.275 8.669 8.280 0.189 0.000 0.592 75 M N 0.600 120.173 119.600 -0.044 0.000 3.596 75 M HA 0.032 4.423 4.480 -0.148 0.000 0.212 75 M C -1.385 174.860 176.300 -0.091 0.000 1.519 75 M CA -0.248 54.999 55.300 -0.088 0.000 1.670 75 M CB -1.230 31.354 32.600 -0.026 0.000 1.113 75 M HN -0.299 7.937 8.290 0.030 0.073 0.565 76 L N 3.950 125.085 121.223 -0.148 0.000 2.342 76 L HA 0.398 4.700 4.340 -0.063 0.000 0.271 76 L C -1.544 175.264 176.870 -0.102 0.000 1.008 76 L CA -2.849 51.933 54.840 -0.096 0.000 0.818 76 L CB 0.864 42.880 42.059 -0.071 0.000 1.296 76 L HN -0.145 7.867 8.230 -0.260 0.062 0.427 77 P HA 0.185 4.569 4.420 -0.060 0.000 0.257 77 P C -2.117 175.157 177.300 -0.044 0.000 1.325 77 P CA 0.311 63.380 63.100 -0.052 0.000 0.850 77 P CB 0.568 32.247 31.700 -0.035 0.000 1.324 78 D N -2.320 118.053 120.400 -0.045 0.000 2.867 78 D HA 0.009 4.633 4.640 -0.028 0.000 0.308 78 D C 0.404 176.687 176.300 -0.028 0.000 1.202 78 D CA -1.278 52.703 54.000 -0.031 0.000 1.035 78 D CB 1.686 42.474 40.800 -0.020 0.000 1.427 78 D HN -0.491 7.754 8.370 -0.056 0.091 0.570 79 V N -1.390 118.515 119.914 -0.015 0.000 2.867 79 V HA -0.357 3.760 4.120 -0.004 0.000 0.260 79 V C 0.285 176.383 176.094 0.007 0.000 1.099 79 V CA 2.309 64.606 62.300 -0.005 0.000 1.122 79 V CB 0.039 31.859 31.823 -0.005 0.000 0.708 79 V HN 0.099 8.281 8.190 -0.013 0.000 0.490 80 A N -2.176 120.645 122.820 0.002 0.000 1.972 80 A HA -0.218 4.116 4.320 0.024 0.000 0.219 80 A C 1.607 179.211 177.584 0.034 0.000 1.169 80 A CA 2.673 54.719 52.037 0.015 0.000 0.635 80 A CB -0.901 18.103 19.000 0.007 0.000 0.810 80 A HN 0.079 8.512 8.150 -0.008 -0.287 0.446 81 Q N -3.150 116.653 119.800 0.005 0.000 2.119 81 Q HA -0.340 4.044 4.340 0.074 0.000 0.201 81 Q C 1.902 178.022 176.000 0.201 0.000 0.972 81 Q CA 2.441 58.259 55.803 0.025 0.000 0.847 81 Q CB -0.419 28.147 28.738 -0.287 0.000 0.903 81 Q HN -0.361 7.876 8.270 -0.028 0.016 0.433 82 R N -0.828 119.746 120.500 0.123 0.000 2.193 82 R HA -0.232 4.232 4.340 0.208 0.000 0.229 82 R C 1.656 178.029 176.300 0.122 0.000 1.110 82 R CA 2.495 58.676 56.100 0.135 0.000 0.988 82 R CB -0.398 29.935 30.300 0.056 0.000 0.871 82 R HN -0.566 7.612 8.270 0.055 0.124 0.458 83 L N -1.684 119.606 121.223 0.111 0.000 2.162 83 L HA -0.206 4.216 4.340 0.137 0.000 0.205 83 L C 1.209 178.159 176.870 0.133 0.000 1.086 83 L CA 2.326 57.237 54.840 0.118 0.000 0.778 83 L CB 0.081 42.189 42.059 0.081 0.000 0.928 83 L HN -0.652 7.459 8.230 0.097 0.177 0.446 84 M N -1.964 117.714 119.600 0.128 0.000 2.149 84 M HA -0.470 4.061 4.480 0.085 0.000 0.261 84 M C 2.402 178.750 176.300 0.079 0.000 1.064 84 M CA 3.797 59.161 55.300 0.106 0.000 1.102 84 M CB -0.476 32.201 32.600 0.129 0.000 1.369 84 M HN -0.860 7.427 8.290 0.141 0.089 0.408 85 Q N -2.734 117.114 119.800 0.079 0.000 2.083 85 Q HA -0.273 4.042 4.340 -0.041 0.000 0.198 85 Q C 2.262 178.315 176.000 0.089 0.000 0.969 85 Q CA 2.902 58.714 55.803 0.015 0.000 0.838 85 Q CB -0.666 28.045 28.738 -0.045 0.000 0.900 85 Q HN -0.412 7.922 8.270 0.127 0.013 0.436 86 H N -0.140 118.953 119.070 0.039 0.000 2.462 86 H HA -0.075 4.840 4.556 0.078 -0.312 0.292 86 H C 1.607 177.016 175.328 0.135 0.000 1.049 86 H CA 2.694 58.792 56.048 0.083 0.000 1.334 86 H CB -0.048 29.762 29.762 0.080 0.000 1.404 86 H HN -0.789 7.525 8.280 0.229 0.104 0.544 87 L N -2.976 118.300 121.223 0.088 0.000 2.162 87 L HA -0.054 4.290 4.340 0.007 0.000 0.205 87 L C 1.302 178.190 176.870 0.030 0.000 1.086 87 L CA 1.307 56.170 54.840 0.038 0.000 0.778 87 L CB -0.808 41.278 42.059 0.045 0.000 0.928 87 L HN -0.289 8.018 8.230 0.129 0.000 0.446 88 A N -1.369 121.462 122.820 0.019 0.000 1.969 88 A HA -0.227 4.094 4.320 0.003 0.000 0.218 88 A C 1.186 178.744 177.584 -0.042 0.000 1.169 88 A CA 2.521 54.555 52.037 -0.005 0.000 0.635 88 A CB -0.297 18.697 19.000 -0.010 0.000 0.810 88 A HN -0.614 7.556 8.150 0.034 0.000 0.445 89 E N -3.764 116.387 120.200 -0.082 0.000 2.516 89 E HA -0.234 4.024 4.350 -0.153 0.000 0.199 89 E C 0.562 176.941 176.600 -0.367 0.000 1.069 89 E CA 1.593 57.872 56.400 -0.200 0.000 0.876 89 E CB -0.179 29.388 29.700 -0.222 0.000 0.843 89 E HN -0.216 8.093 8.360 -0.048 0.022 0.530 90 H N -1.975 117.038 119.070 -0.094 0.000 2.143 90 H HA 0.297 4.807 4.556 -0.076 0.000 0.238 90 H C 0.641 175.935 175.328 -0.057 0.000 0.914 90 H CA 0.851 56.846 56.048 -0.089 0.000 1.154 90 H CB 2.887 32.569 29.762 -0.133 0.000 1.359 90 H HN -0.555 7.522 8.280 -0.011 0.196 0.493 91 G N -0.990 107.861 108.800 0.085 0.000 2.925 91 G HA2 -0.196 3.777 3.960 0.022 0.000 0.224 91 G HA3 -0.196 3.786 3.960 0.037 0.000 0.224 91 G C -0.727 174.190 174.900 0.029 0.000 1.015 91 G CA -0.061 45.063 45.100 0.039 0.000 1.026 91 G HN -0.500 7.849 8.290 0.098 0.000 0.608 92 I N 0.779 121.366 120.570 0.028 0.000 2.815 92 I HA -0.268 3.909 4.170 0.012 0.000 0.291 92 I C -0.112 176.018 176.117 0.022 0.000 1.209 92 I CA 0.993 62.304 61.300 0.019 0.000 1.431 92 I CB 0.560 38.569 38.000 0.016 0.000 1.351 92 I HN -0.662 7.570 8.210 0.037 0.000 0.585 93 Q N 7.803 127.619 119.800 0.026 0.000 2.288 93 Q HA 0.153 4.506 4.340 0.023 0.000 0.258 93 Q C -1.546 174.474 176.000 0.033 0.000 0.957 93 Q CA -1.649 54.172 55.803 0.030 0.000 0.919 93 Q CB 0.216 28.977 28.738 0.038 0.000 1.185 93 Q HN 0.155 8.442 8.270 0.027 0.000 0.408 94 P HA -0.039 4.398 4.420 0.027 0.000 0.270 94 P C -1.074 176.244 177.300 0.031 0.000 1.223 94 P CA -0.480 62.636 63.100 0.026 0.000 0.785 94 P CB 0.815 32.526 31.700 0.019 0.000 0.923 95 A N 2.071 124.910 122.820 0.031 0.000 2.899 95 A HA -0.090 4.257 4.320 0.045 0.000 0.287 95 A C -0.555 177.043 177.584 0.023 0.000 1.715 95 A CA 1.064 53.121 52.037 0.033 0.000 1.393 95 A CB -1.203 17.816 19.000 0.030 0.000 1.070 95 A HN 0.321 8.488 8.150 0.028 0.000 0.587 96 R N 3.219 123.731 120.500 0.020 0.000 5.519 96 R HA 0.088 4.433 4.340 0.008 0.000 0.077 96 R C -1.345 174.954 176.300 -0.003 0.000 0.759 96 R CA 0.216 56.321 56.100 0.008 0.000 1.051 96 R CB 1.104 31.409 30.300 0.007 0.000 1.313 96 R HN 0.408 8.675 8.270 0.025 0.019 0.388 97 N N -1.508 117.187 118.700 -0.008 0.000 3.395 97 N HA -0.032 4.681 4.740 -0.045 0.000 0.293 97 N C -1.083 174.413 175.510 -0.023 0.000 1.489 97 N CA -0.071 52.963 53.050 -0.027 0.000 0.871 97 N CB 0.491 38.961 38.487 -0.028 0.000 1.649 97 N HN -0.191 8.189 8.380 -0.001 0.000 0.501 98 M N -2.464 117.116 119.600 -0.033 0.000 2.732 98 M HA -0.370 4.094 4.480 -0.028 0.000 0.207 98 M C -2.127 174.162 176.300 -0.018 0.000 0.513 98 M CA 0.963 56.249 55.300 -0.023 0.000 0.652 98 M CB -0.902 31.691 32.600 -0.011 0.000 2.410 98 M HN 0.292 8.555 8.290 -0.044 0.000 0.660 99 A N -0.643 122.155 122.820 -0.037 0.000 2.242 99 A HA 0.079 4.413 4.320 0.024 0.000 0.304 99 A C -0.590 176.987 177.584 -0.011 0.000 1.100 99 A CA -0.415 51.618 52.037 -0.006 0.000 0.860 99 A CB 0.695 19.703 19.000 0.013 0.000 1.168 99 A HN -0.256 7.827 8.150 -0.069 0.025 0.503 100 E N -1.438 118.798 120.200 0.060 0.000 2.016 100 E HA -0.126 4.237 4.350 0.022 0.000 0.190 100 E C 0.111 176.742 176.600 0.052 0.000 0.985 100 E CA 0.971 57.404 56.400 0.055 0.000 0.802 100 E CB 0.024 29.769 29.700 0.074 0.000 0.762 100 E HN 0.270 8.699 8.360 0.115 0.000 0.448 101 H N 0.042 119.108 119.070 -0.007 0.000 2.815 101 H HA -0.024 4.527 4.556 -0.008 0.000 0.350 101 H C -0.904 174.420 175.328 -0.008 0.000 1.080 101 H CA 0.234 56.277 56.048 -0.008 0.000 1.433 101 H CB 0.323 30.080 29.762 -0.008 0.000 1.432 101 H HN -0.292 8.218 8.280 0.384 0.000 0.592 102 I N -1.653 118.870 120.570 -0.078 0.000 2.648 102 I HA 0.524 4.564 4.170 -0.217 0.000 0.304 102 I C -1.678 174.397 176.117 -0.070 0.000 1.009 102 I CA -3.502 57.723 61.300 -0.125 0.000 1.114 102 I CB 0.642 38.606 38.000 -0.059 0.000 1.293 102 I HN 0.013 8.247 8.210 0.039 0.000 0.449 103 P HA 0.465 4.880 4.420 -0.008 0.000 0.276 103 P C -2.075 175.207 177.300 -0.030 0.000 1.235 103 P CA -1.260 61.817 63.100 -0.038 0.000 0.772 103 P CB -0.287 31.384 31.700 -0.048 0.000 0.871 104 P HA 0.207 4.609 4.420 -0.029 0.000 0.267 104 P C -1.684 175.582 177.300 -0.055 0.000 1.205 104 P CA -0.021 63.060 63.100 -0.032 0.000 0.765 104 P CB 0.835 32.520 31.700 -0.026 0.000 0.828 105 A N 4.265 127.042 122.820 -0.071 0.000 2.288 105 A HA 0.258 4.514 4.320 -0.107 0.000 0.320 105 A C -2.055 175.433 177.584 -0.160 0.000 1.217 105 A CA -1.467 50.505 52.037 -0.108 0.000 0.840 105 A CB 0.184 19.127 19.000 -0.095 0.000 1.179 105 A HN 0.033 8.147 8.150 -0.060 0.000 0.504 106 P HA 0.072 4.362 4.420 -0.217 0.000 0.276 106 P C -1.452 175.547 177.300 -0.502 0.000 1.235 106 P CA -0.328 62.596 63.100 -0.294 0.000 0.772 106 P CB 0.744 32.273 31.700 -0.285 0.000 0.871 107 N N 0.436 118.897 118.700 -0.399 0.000 2.430 107 N HA 0.176 4.510 4.740 -0.678 0.000 0.298 107 N C -0.775 174.527 175.510 -0.347 0.000 1.130 107 N CA -0.603 52.199 53.050 -0.414 0.000 0.894 107 N CB 1.427 39.836 38.487 -0.129 0.000 1.209 107 N HN 0.025 8.248 8.380 -0.262 0.000 0.503 108 W N 0.000 121.300 121.300 0.000 0.000 2.388 108 W HA 0.000 4.660 4.660 0.001 0.000 0.303 108 W CA 0.000 57.345 57.345 0.000 0.000 1.226 108 W CB 0.000 29.460 29.460 0.000 0.000 1.126 108 W HN 0.000 8.294 8.180 0.191 0.000 0.535