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 1mkc_1_A DATA FIRST_RESID 62 DATA SEQUENCE cKYKFENWGA cDGGTGTKVR QGTLKKARYN AQcQETIRVT KPc 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 62 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 62 c C 0.000 174.094 174.090 0.007 0.000 1.270 62 c CA 0.000 56.326 56.329 -0.005 0.000 1.963 62 c CB 0.000 42.511 42.510 0.002 0.000 2.134 63 K N 1.361 121.753 120.400 -0.014 0.000 1.966 63 K HA 0.519 4.935 4.320 0.159 0.000 0.252 63 K C -2.685 173.944 176.600 0.049 0.000 1.033 63 K CA -1.438 54.876 56.287 0.045 0.000 1.000 63 K CB 3.974 36.429 32.500 -0.075 0.000 1.778 63 K HN 0.381 8.726 8.250 -0.053 -0.126 0.750 64 Y N -7.522 112.584 120.300 -0.324 0.000 2.265 64 Y HA 0.329 4.430 4.550 -0.950 -0.120 0.325 64 Y C -1.906 173.673 175.900 -0.535 0.000 1.190 64 Y CA -1.748 56.011 58.100 -0.568 0.000 1.224 64 Y CB 1.561 39.843 38.460 -0.296 0.000 1.200 64 Y HN -0.187 7.896 8.280 -0.329 0.000 0.421 65 K N 6.270 126.133 120.400 -0.894 0.000 2.832 65 K HA 0.245 4.331 4.320 -0.389 0.000 0.243 65 K C -2.617 173.840 176.600 -0.237 0.000 1.117 65 K CA -0.380 55.608 56.287 -0.498 0.000 1.068 65 K CB 1.024 33.282 32.500 -0.403 0.000 1.286 65 K HN 0.226 7.625 8.250 -1.222 0.118 0.553 66 F N -2.919 116.970 119.950 -0.100 0.000 3.559 66 F HA 0.309 4.785 4.527 -0.085 0.000 0.329 66 F C -1.669 174.079 175.800 -0.087 0.000 1.128 66 F CA -3.028 54.914 58.000 -0.096 0.000 0.859 66 F CB 0.472 39.399 39.000 -0.122 0.000 1.590 66 F HN -0.634 7.909 8.300 0.405 0.000 0.504 67 E N 1.932 122.109 120.200 -0.038 0.000 2.290 67 E HA -0.030 4.290 4.350 -0.049 0.000 0.277 67 E C -0.522 175.752 176.600 -0.542 0.000 1.035 67 E CA -0.528 55.752 56.400 -0.199 0.000 0.873 67 E CB 0.477 30.062 29.700 -0.192 0.000 1.029 67 E HN 0.156 8.478 8.360 -0.063 0.000 0.419 68 N N 4.217 122.768 118.700 -0.249 0.000 2.285 68 N HA -0.100 4.351 4.740 -0.482 0.000 0.262 68 N C -0.227 175.129 175.510 -0.257 0.000 1.299 68 N CA 0.691 53.584 53.050 -0.261 0.000 0.930 68 N CB 0.833 39.344 38.487 0.040 0.000 1.157 68 N HN 0.160 8.498 8.380 -0.070 0.000 0.532 69 W N -2.059 119.178 121.300 -0.105 0.000 2.380 69 W HA 0.059 4.645 4.660 -0.123 0.000 0.441 69 W C 0.174 176.671 176.519 -0.036 0.000 1.762 69 W CA -0.413 56.883 57.345 -0.082 0.000 1.905 69 W CB 0.860 30.298 29.460 -0.038 0.000 1.624 69 W HN 0.039 8.283 8.180 0.108 0.000 0.717 70 G N -1.380 107.582 108.800 0.269 0.000 3.962 70 G HA2 -0.019 4.007 3.960 0.109 0.000 0.147 70 G HA3 -0.019 3.997 3.960 0.093 0.000 0.147 70 G C -2.321 172.591 174.900 0.019 0.000 1.294 70 G CA 1.072 46.238 45.100 0.110 0.000 1.011 70 G HN 0.205 8.650 8.290 0.258 0.000 0.432 71 A N -0.913 121.889 122.820 -0.029 0.000 2.517 71 A HA 0.253 4.504 4.320 -0.116 0.000 0.297 71 A C -1.160 176.343 177.584 -0.134 0.000 1.050 71 A CA -0.586 51.398 52.037 -0.088 0.000 0.694 71 A CB 1.443 20.415 19.000 -0.047 0.000 1.277 71 A HN -0.323 7.827 8.150 -0.001 0.000 0.400 72 c N 2.449 120.933 118.600 -0.194 0.000 2.731 72 c HA -0.327 4.164 4.570 -0.272 -0.084 0.396 72 c C -0.445 173.575 174.090 -0.115 0.000 1.259 72 c CA 1.907 58.116 56.329 -0.199 0.000 1.783 72 c CB -0.490 41.909 42.510 -0.185 0.000 2.654 72 c HN 0.190 8.298 8.230 -0.204 0.000 0.647 73 D N 2.995 123.337 120.400 -0.097 0.000 10.332 73 D HA -0.199 4.412 4.640 -0.048 0.000 0.355 73 D C -0.566 175.717 176.300 -0.029 0.000 3.041 73 D CA 1.066 55.033 54.000 -0.054 0.000 2.465 73 D CB 0.401 41.173 40.800 -0.047 0.000 1.204 73 D HN -0.094 8.103 8.370 -0.117 0.102 1.002 74 G N -2.753 106.038 108.800 -0.014 0.000 2.613 74 G HA2 -0.188 3.773 3.960 0.001 0.000 0.199 74 G HA3 -0.188 3.779 3.960 0.012 0.000 0.199 74 G C -0.669 174.233 174.900 0.003 0.000 0.991 74 G CA -0.103 44.998 45.100 0.001 0.000 0.756 74 G HN 0.169 8.448 8.290 -0.017 0.000 0.515 75 G N -1.465 107.334 108.800 -0.002 0.000 2.370 75 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.174 75 G HA3 -0.202 3.760 3.960 0.003 0.000 0.174 75 G C -0.126 174.774 174.900 0.000 0.000 1.002 75 G CA 0.885 45.985 45.100 0.000 0.000 0.730 75 G HN -0.095 8.190 8.290 -0.008 0.000 0.497 76 T N -1.368 113.185 114.554 -0.002 0.000 3.358 76 T HA 0.278 4.628 4.350 -0.000 0.000 0.263 76 T C 0.735 175.428 174.700 -0.013 0.000 0.998 76 T CA 0.242 62.342 62.100 -0.002 0.000 1.130 76 T CB 1.563 70.437 68.868 0.009 0.000 1.165 76 T HN -0.083 8.154 8.240 -0.005 0.000 0.426 77 G N 2.916 111.702 108.800 -0.024 0.000 4.203 77 G HA2 -0.118 3.818 3.960 -0.039 0.000 0.197 77 G HA3 -0.118 3.820 3.960 -0.036 0.000 0.197 77 G C -1.269 173.589 174.900 -0.069 0.000 1.112 77 G CA 0.379 45.454 45.100 -0.040 0.000 0.856 77 G HN -0.241 8.035 8.290 -0.023 0.000 0.317 78 T N 1.762 116.269 114.554 -0.078 0.000 2.870 78 T HA 0.360 4.659 4.350 -0.179 -0.056 0.277 78 T C -1.419 173.185 174.700 -0.159 0.000 1.000 78 T CA -2.402 59.608 62.100 -0.150 0.000 0.982 78 T CB 2.762 71.532 68.868 -0.163 0.000 1.249 78 T HN -0.630 7.580 8.240 -0.050 0.000 0.589 79 K N 0.453 120.650 120.400 -0.338 0.000 2.284 79 K HA -0.002 4.266 4.320 -0.088 0.000 0.287 79 K C -1.058 175.625 176.600 0.138 0.000 1.081 79 K CA -0.508 55.574 56.287 -0.341 0.000 0.910 79 K CB -0.214 31.581 32.500 -1.174 0.000 1.088 79 K HN 0.109 8.068 8.250 -0.485 0.000 0.478 80 V N 4.083 124.309 119.914 0.520 0.000 2.495 80 V HA 0.298 5.049 4.120 0.923 -0.077 0.298 80 V C -1.654 174.627 176.094 0.312 0.000 1.031 80 V CA -3.137 59.509 62.300 0.576 0.000 0.871 80 V CB 3.431 35.395 31.823 0.236 0.000 0.988 80 V HN -0.007 8.388 8.190 0.341 0.000 0.432 81 R N 7.014 127.412 120.500 -0.171 0.000 2.371 81 R HA 0.269 4.335 4.340 -0.456 0.000 0.312 81 R C -1.412 174.650 176.300 -0.395 0.000 0.980 81 R CA -1.702 53.979 56.100 -0.698 0.000 0.867 81 R CB 0.157 29.396 30.300 -1.767 0.000 1.163 81 R HN 0.213 8.518 8.270 -0.032 -0.053 0.492 82 Q N 6.045 125.746 119.800 -0.166 0.000 2.340 82 Q HA -0.029 4.526 4.340 0.028 -0.198 0.249 82 Q C -0.941 175.134 176.000 0.124 0.000 0.957 82 Q CA 0.330 56.133 55.803 -0.001 0.000 0.882 82 Q CB 1.409 30.155 28.738 0.013 0.000 1.235 82 Q HN 0.443 8.620 8.270 -0.156 0.000 0.439 83 G N 1.392 110.313 108.800 0.201 0.000 2.353 83 G HA2 -0.236 3.783 3.960 0.098 0.000 0.615 83 G HA3 -0.236 3.925 3.960 0.335 0.000 0.615 83 G C -1.232 173.753 174.900 0.142 0.000 1.280 83 G CA -0.899 44.338 45.100 0.229 0.000 1.000 83 G HN -0.191 8.189 8.290 0.137 -0.007 0.516 84 T N 1.908 116.341 114.554 -0.202 0.000 2.778 84 T HA -0.230 3.972 4.350 -0.228 0.012 0.282 84 T C -0.281 173.865 174.700 -0.924 0.000 0.983 84 T CA 0.846 62.680 62.100 -0.443 0.000 1.193 84 T CB -0.704 67.883 68.868 -0.469 0.000 0.938 84 T HN -0.036 8.107 8.240 -0.163 0.000 0.523 85 L N 4.885 125.911 121.223 -0.328 0.000 2.325 85 L HA 0.296 4.504 4.340 -0.220 0.000 0.281 85 L C -1.569 175.280 176.870 -0.036 0.000 1.004 85 L CA -1.331 53.469 54.840 -0.066 0.000 0.823 85 L CB 2.590 44.797 42.059 0.245 0.000 1.236 85 L HN 0.064 8.055 8.230 -0.149 0.149 0.415 86 K N 7.488 127.890 120.400 0.003 0.000 2.155 86 K HA -0.108 4.244 4.320 0.012 -0.025 0.240 86 K C -1.107 175.517 176.600 0.040 0.000 1.193 86 K CA -0.508 55.794 56.287 0.025 0.000 1.104 86 K CB -1.781 30.724 32.500 0.008 0.000 1.558 86 K HN 0.459 8.725 8.250 0.027 0.000 0.313 87 K N -1.071 119.355 120.400 0.043 0.000 5.128 87 K HA -0.373 3.981 4.320 0.057 0.000 0.371 87 K C -0.958 175.653 176.600 0.018 0.000 0.786 87 K CA 0.702 57.010 56.287 0.035 0.000 0.982 87 K CB -1.946 30.556 32.500 0.004 0.000 1.986 87 K HN -0.090 8.142 8.250 0.037 0.040 0.340 88 A N 3.066 125.924 122.820 0.063 0.000 2.208 88 A HA -0.122 4.192 4.320 -0.009 0.000 0.209 88 A C 0.216 177.488 177.584 -0.520 0.000 1.161 88 A CA 0.291 52.298 52.037 -0.050 0.000 0.782 88 A CB 0.329 19.572 19.000 0.405 0.000 0.816 88 A HN 0.496 8.734 8.150 0.147 0.000 0.477 89 R N -6.893 113.427 120.500 -0.301 0.000 3.762 89 R HA -0.247 4.010 4.340 -0.137 0.000 0.328 89 R C -1.371 174.731 176.300 -0.330 0.000 1.164 89 R CA 1.826 57.739 56.100 -0.312 0.000 0.861 89 R CB -1.808 28.275 30.300 -0.361 0.000 1.408 89 R HN 0.177 8.309 8.270 -0.109 0.072 0.502 90 Y N -2.760 117.606 120.300 0.109 0.000 2.817 90 Y HA 0.065 4.649 4.550 0.056 0.000 0.257 90 Y C 0.477 176.434 175.900 0.095 0.000 1.055 90 Y CA 0.345 58.502 58.100 0.095 0.000 1.319 90 Y CB -0.111 38.433 38.460 0.140 0.000 1.481 90 Y HN -0.339 7.917 8.280 0.004 0.027 0.471 91 N N -0.609 118.270 118.700 0.298 0.000 2.244 91 N HA -0.264 4.583 4.740 0.179 0.000 0.183 91 N C 0.560 176.142 175.510 0.121 0.000 1.016 91 N CA 1.800 54.965 53.050 0.190 0.000 0.866 91 N CB 0.184 38.779 38.487 0.180 0.000 0.980 91 N HN -0.057 8.534 8.380 0.351 0.000 0.430 92 A N -0.004 122.874 122.820 0.097 0.000 1.255 92 A HA -0.360 3.982 4.320 0.035 0.000 0.250 92 A C 0.939 178.551 177.584 0.046 0.000 0.983 92 A CA 2.181 54.251 52.037 0.056 0.000 1.095 92 A CB -2.389 16.645 19.000 0.057 0.000 1.471 92 A HN -0.049 8.145 8.150 0.103 0.017 0.723 93 Q N -1.758 118.072 119.800 0.050 0.000 2.308 93 Q HA -0.220 4.138 4.340 0.030 0.000 0.209 93 Q C -0.308 175.715 176.000 0.040 0.000 0.985 93 Q CA 0.552 56.378 55.803 0.039 0.000 0.881 93 Q CB 0.564 29.325 28.738 0.040 0.000 0.917 93 Q HN 0.243 8.509 8.270 0.057 0.038 0.443 94 c N -3.115 115.518 118.600 0.055 0.000 4.454 94 c HA -0.248 4.369 4.570 0.077 0.000 0.301 94 c C -1.036 173.082 174.090 0.046 0.000 1.366 94 c CA -0.522 55.840 56.329 0.055 0.000 2.016 94 c CB -2.140 40.390 42.510 0.034 0.000 1.253 94 c HN -0.016 8.167 8.230 0.068 0.088 0.770 95 Q N 0.352 120.183 119.800 0.053 0.000 2.318 95 Q HA -0.286 4.070 4.340 0.027 0.000 0.270 95 Q C -0.162 175.861 176.000 0.038 0.000 1.237 95 Q CA 1.348 57.175 55.803 0.040 0.000 0.937 95 Q CB -0.324 28.441 28.738 0.044 0.000 1.375 95 Q HN 0.032 8.340 8.270 0.063 0.000 0.452 96 E N 5.982 126.191 120.200 0.015 0.000 2.063 96 E HA -0.390 4.140 4.350 -0.010 -0.186 0.221 96 E C -0.338 176.259 176.600 -0.005 0.000 1.052 96 E CA 2.882 59.275 56.400 -0.013 0.000 0.891 96 E CB -0.018 29.655 29.700 -0.045 0.000 0.792 96 E HN 0.016 8.388 8.360 0.009 -0.006 0.482 97 T N -1.421 113.129 114.554 -0.008 0.000 2.775 97 T HA -0.058 4.504 4.350 0.023 -0.197 0.287 97 T C -0.180 174.548 174.700 0.048 0.000 0.909 97 T CA 0.520 62.629 62.100 0.015 0.000 1.081 97 T CB -1.190 67.677 68.868 -0.002 0.000 0.891 97 T HN -0.131 8.100 8.240 -0.015 0.000 0.544 98 I N -0.596 120.024 120.570 0.083 0.000 2.882 98 I HA 0.417 4.624 4.170 0.062 0.000 0.298 98 I C -2.131 174.036 176.117 0.083 0.000 1.462 98 I CA -2.026 59.321 61.300 0.079 0.000 1.000 98 I CB 4.564 42.614 38.000 0.083 0.000 1.340 98 I HN 0.158 8.389 8.210 0.121 0.051 0.462 99 R N 3.857 124.397 120.500 0.067 0.000 2.429 99 R HA 0.030 4.518 4.340 0.012 -0.140 0.302 99 R C -0.457 175.917 176.300 0.124 0.000 1.268 99 R CA -0.508 55.628 56.100 0.060 0.000 1.090 99 R CB -1.427 28.905 30.300 0.054 0.000 1.102 99 R HN 0.112 8.420 8.270 0.063 0.000 0.522 100 V N 0.960 120.976 119.914 0.170 0.000 3.698 100 V HA 0.164 4.433 4.120 0.248 0.000 0.280 100 V C -0.152 176.219 176.094 0.463 0.000 0.995 100 V CA -1.610 60.894 62.300 0.340 0.000 1.000 100 V CB 0.385 32.492 31.823 0.473 0.000 1.248 100 V HN -0.215 8.011 8.190 0.060 0.000 0.429 101 T N -7.611 107.167 114.554 0.374 0.000 2.653 101 T HA 0.487 5.051 4.350 0.032 -0.195 0.306 101 T C -0.936 173.587 174.700 -0.295 0.000 1.426 101 T CA -1.245 60.879 62.100 0.040 0.000 1.008 101 T CB 2.714 71.590 68.868 0.013 0.000 1.692 101 T HN -0.365 8.107 8.240 0.386 0.000 0.483 102 K N -0.993 119.130 120.400 -0.462 0.000 3.040 102 K HA 0.193 4.214 4.320 -0.498 0.000 0.238 102 K C -1.419 174.902 176.600 -0.465 0.000 2.517 102 K CA 1.164 57.034 56.287 -0.694 0.000 1.524 102 K CB 0.274 31.780 32.500 -1.657 0.000 2.779 102 K HN 0.189 8.225 8.250 -0.356 0.000 0.490 103 P HA 0.120 4.388 4.420 -0.254 0.000 0.204 103 P C 0.473 177.659 177.300 -0.190 0.000 1.215 103 P CA 0.332 63.258 63.100 -0.291 0.000 0.908 103 P CB 0.142 31.662 31.700 -0.300 0.000 0.738 104 c N 0.000 118.497 118.600 -0.172 0.000 2.653 104 c HA 0.000 4.512 4.570 -0.096 0.000 0.325 104 c CA 0.000 56.261 56.329 -0.112 0.000 1.963 104 c CB 0.000 42.454 42.510 -0.094 0.000 2.134 104 c HN 0.000 8.109 8.230 -0.202 0.000 0.568