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 2l1j_10_A DATA FIRST_RESID 93 DATA SEQUENCE cVATRNScKP AAAAccDPAA ScYcRFFRSA cYcR 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 93 c HA 0.000 4.576 4.570 0.010 0.000 0.325 93 c C 0.000 174.099 174.090 0.015 0.000 1.270 93 c CA 0.000 56.336 56.329 0.012 0.000 1.963 93 c CB 0.000 42.517 42.510 0.012 0.000 2.134 94 V N 0.038 119.963 119.914 0.018 0.000 3.096 94 V HA 0.112 4.244 4.120 0.021 0.000 0.319 94 V C -0.400 175.708 176.094 0.022 0.000 1.103 94 V CA -0.374 61.940 62.300 0.023 0.000 1.016 94 V CB 2.603 34.445 31.823 0.032 0.000 1.090 94 V HN -0.144 8.056 8.190 0.017 0.000 0.449 95 A N 3.850 126.684 122.820 0.024 0.000 1.822 95 A HA 0.063 4.394 4.320 0.018 0.000 0.214 95 A C -1.056 176.545 177.584 0.028 0.000 1.245 95 A CA 1.958 54.009 52.037 0.023 0.000 0.608 95 A CB 0.312 19.326 19.000 0.022 0.000 0.896 95 A HN 0.234 8.399 8.150 0.026 0.000 0.457 96 T N -4.632 109.946 114.554 0.039 0.000 4.063 96 T HA -0.081 4.387 4.350 0.053 -0.086 0.430 96 T C -1.361 173.386 174.700 0.078 0.000 1.293 96 T CA -0.226 61.906 62.100 0.052 0.000 1.109 96 T CB 1.297 70.189 68.868 0.039 0.000 1.320 96 T HN -0.659 7.605 8.240 0.040 0.000 0.456 97 R N 3.692 124.272 120.500 0.134 0.000 3.502 97 R HA -0.496 4.031 4.340 0.312 0.000 0.266 97 R C -1.229 175.128 176.300 0.095 0.000 1.077 97 R CA 1.762 57.972 56.100 0.183 0.000 0.718 97 R CB -0.957 29.439 30.300 0.161 0.000 1.120 97 R HN 0.799 9.047 8.270 0.138 0.105 0.457 98 N N -2.101 116.649 118.700 0.083 0.000 2.905 98 N HA -0.018 4.745 4.740 0.038 0.000 0.237 98 N C -1.240 174.302 175.510 0.053 0.000 1.017 98 N CA 0.528 53.609 53.050 0.051 0.000 1.127 98 N CB 1.516 40.026 38.487 0.039 0.000 1.608 98 N HN 0.103 8.526 8.380 0.094 0.014 0.522 99 S N -1.197 114.537 115.700 0.057 0.000 2.849 99 S HA 0.186 4.694 4.470 0.063 0.000 0.141 99 S C -0.225 174.407 174.600 0.052 0.000 1.109 99 S CA -0.553 57.679 58.200 0.053 0.000 1.106 99 S CB 0.655 63.877 63.200 0.036 0.000 1.637 99 S HN -0.279 8.066 8.310 0.057 0.000 0.457 100 c N 0.661 119.302 118.600 0.067 0.000 2.366 100 c HA -0.310 4.288 4.570 0.047 0.000 0.271 100 c C 0.181 174.294 174.090 0.039 0.000 1.152 100 c CA 1.756 58.117 56.329 0.054 0.000 1.809 100 c CB -0.711 41.837 42.510 0.062 0.000 2.107 100 c HN 0.405 8.690 8.230 0.091 0.000 0.455 101 K N -4.091 116.333 120.400 0.039 0.000 2.469 101 K HA 0.351 4.686 4.320 0.025 0.000 0.254 101 K C -2.567 174.049 176.600 0.027 0.000 0.939 101 K CA -2.433 53.872 56.287 0.029 0.000 0.812 101 K CB 0.855 33.371 32.500 0.027 0.000 1.301 101 K HN -0.706 7.568 8.250 0.048 0.004 0.433 102 P HA -0.028 4.404 4.420 0.018 0.000 0.238 102 P C -1.557 175.753 177.300 0.016 0.000 1.729 102 P CA 0.897 64.008 63.100 0.017 0.000 1.055 102 P CB -2.185 29.523 31.700 0.014 0.000 1.980 103 A N -0.459 122.372 122.820 0.019 0.000 2.369 103 A HA -0.050 4.278 4.320 0.013 0.000 0.207 103 A C -1.806 175.790 177.584 0.020 0.000 2.758 103 A CA 0.406 52.452 52.037 0.016 0.000 1.508 103 A CB 1.010 20.018 19.000 0.013 0.000 0.717 103 A HN 0.487 8.597 8.150 0.023 0.054 0.486 104 A N -2.506 120.331 122.820 0.028 0.000 4.928 104 A HA 0.156 4.498 4.320 0.037 0.000 0.242 104 A C -2.775 174.842 177.584 0.055 0.000 0.976 104 A CA 0.402 52.462 52.037 0.038 0.000 0.612 104 A CB 1.187 20.206 19.000 0.031 0.000 1.867 104 A HN -0.497 7.671 8.150 0.029 0.000 0.907 105 A N -0.311 122.551 122.820 0.070 0.000 2.508 105 A HA 0.240 4.616 4.320 0.093 0.000 0.336 105 A C -2.217 175.410 177.584 0.071 0.000 1.360 105 A CA -0.497 51.597 52.037 0.095 0.000 0.841 105 A CB -0.349 18.745 19.000 0.157 0.000 1.136 105 A HN 0.423 8.612 8.150 0.064 0.000 0.489 106 A N 3.216 126.067 122.820 0.052 0.000 3.158 106 A HA 0.277 4.617 4.320 0.032 0.000 0.302 106 A C -1.344 176.256 177.584 0.026 0.000 1.162 106 A CA -0.918 51.139 52.037 0.034 0.000 0.824 106 A CB -0.044 18.973 19.000 0.028 0.000 1.322 106 A HN 0.025 8.286 8.150 0.051 -0.080 0.510 107 c N 0.982 119.596 118.600 0.023 0.000 2.837 107 c HA -0.202 4.381 4.570 0.022 0.000 0.381 107 c C 1.157 175.254 174.090 0.011 0.000 1.298 107 c CA 1.372 57.711 56.329 0.017 0.000 2.083 107 c CB 0.576 43.092 42.510 0.011 0.000 2.664 107 c HN -0.171 8.074 8.230 0.025 0.000 0.736 108 c N -1.624 116.982 118.600 0.010 0.000 3.449 108 c HA 0.163 4.737 4.570 0.006 0.000 0.404 108 c C -0.927 173.166 174.090 0.005 0.000 1.383 108 c CA -0.482 55.851 56.329 0.007 0.000 1.936 108 c CB 1.055 43.570 42.510 0.008 0.000 2.738 108 c HN 0.345 8.582 8.230 0.011 0.000 0.663 109 D N 2.740 123.143 120.400 0.005 0.000 2.586 109 D HA -0.047 4.595 4.640 0.004 0.000 0.234 109 D C -0.409 175.892 176.300 0.001 0.000 1.132 109 D CA 0.595 54.597 54.000 0.003 0.000 0.860 109 D CB 1.598 42.401 40.800 0.003 0.000 1.159 109 D HN -0.465 7.909 8.370 0.007 0.000 0.490 110 P HA -0.146 4.273 4.420 -0.001 0.000 0.215 110 P C -0.151 177.149 177.300 -0.001 0.000 1.157 110 P CA 1.331 64.430 63.100 -0.000 0.000 0.859 110 P CB 0.230 31.931 31.700 0.000 0.000 0.786 111 A N -1.659 121.161 122.820 -0.001 0.000 2.015 111 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 111 A C -0.007 177.576 177.584 -0.002 0.000 1.163 111 A CA 0.156 52.192 52.037 -0.001 0.000 0.646 111 A CB 0.040 19.040 19.000 -0.000 0.000 0.806 111 A HN 0.389 8.539 8.150 0.000 0.000 0.448 112 A N -1.594 121.225 122.820 -0.002 0.000 2.248 112 A HA 0.217 4.535 4.320 -0.005 0.000 0.316 112 A C -1.599 175.981 177.584 -0.007 0.000 1.101 112 A CA -0.389 51.646 52.037 -0.004 0.000 0.875 112 A CB 1.368 20.367 19.000 -0.003 0.000 1.207 112 A HN -0.520 7.727 8.150 -0.001 -0.097 0.504 113 S N -1.410 114.283 115.700 -0.012 0.000 2.584 113 S HA 0.137 4.598 4.470 -0.014 0.000 0.282 113 S C -0.250 174.332 174.600 -0.031 0.000 1.138 113 S CA -0.345 57.845 58.200 -0.017 0.000 0.987 113 S CB 1.386 64.578 63.200 -0.013 0.000 1.137 113 S HN -0.065 8.236 8.310 -0.014 0.000 0.457 114 c N 4.502 123.078 118.600 -0.039 0.000 2.912 114 c HA -0.091 4.456 4.570 -0.117 -0.046 0.285 114 c C -0.600 173.439 174.090 -0.085 0.000 1.422 114 c CA 0.206 56.486 56.329 -0.082 0.000 2.039 114 c CB -0.001 42.482 42.510 -0.046 0.000 2.177 114 c HN 0.353 8.568 8.230 -0.025 0.000 0.703 115 Y N 0.835 120.921 120.300 -0.357 0.000 2.329 115 Y HA 0.209 4.663 4.550 -0.160 0.000 0.328 115 Y C -1.709 174.126 175.900 -0.107 0.000 0.992 115 Y CA -0.824 57.101 58.100 -0.292 0.000 1.151 115 Y CB 2.910 41.094 38.460 -0.460 0.000 1.150 115 Y HN 0.516 8.564 8.280 -0.305 0.048 0.450 116 c N 8.535 126.902 118.600 -0.389 0.000 2.627 116 c HA 0.177 4.920 4.570 0.055 -0.140 0.404 116 c C 0.465 174.492 174.090 -0.106 0.000 1.340 116 c CA -0.055 56.185 56.329 -0.147 0.000 1.758 116 c CB -1.576 40.857 42.510 -0.129 0.000 2.501 116 c HN 0.803 8.729 8.230 -0.507 0.000 0.588 117 R N 4.551 125.219 120.500 0.280 0.000 2.195 117 R HA 0.154 4.752 4.340 0.430 0.000 0.197 117 R C 0.291 176.861 176.300 0.449 0.000 0.990 117 R CA -0.114 56.239 56.100 0.421 0.000 1.048 117 R CB 0.520 31.121 30.300 0.501 0.000 0.997 117 R HN 0.337 8.800 8.270 0.322 0.000 0.502 118 F N -3.619 116.427 119.950 0.160 0.000 2.466 118 F HA -0.494 4.076 4.527 0.071 0.000 0.630 118 F C -0.913 174.968 175.800 0.134 0.000 0.498 118 F CA 2.648 60.715 58.000 0.111 0.000 1.125 118 F CB -1.754 37.294 39.000 0.081 0.000 1.909 118 F HN -0.709 7.803 8.300 0.354 0.000 0.260 119 F N -0.854 119.183 119.950 0.145 0.000 2.141 119 F HA -0.365 4.188 4.527 0.044 0.000 0.300 119 F C 0.756 176.532 175.800 -0.040 0.000 1.079 119 F CA 2.196 60.222 58.000 0.045 0.000 1.264 119 F CB 0.237 39.273 39.000 0.059 0.000 1.011 119 F HN -0.063 8.430 8.300 0.529 0.124 0.487 120 R N -3.861 116.726 120.500 0.146 0.000 2.404 120 R HA -0.007 4.328 4.340 -0.007 0.000 0.237 120 R C 0.065 176.339 176.300 -0.042 0.000 0.907 120 R CA 0.112 56.238 56.100 0.044 0.000 1.063 120 R CB 0.399 30.761 30.300 0.103 0.000 1.134 120 R HN -0.369 8.017 8.270 0.221 0.017 0.529 121 S N -1.847 113.803 115.700 -0.083 0.000 4.064 121 S HA -0.259 4.091 4.470 -0.201 0.000 0.405 121 S C -1.964 172.642 174.600 0.010 0.000 0.923 121 S CA 0.055 58.178 58.200 -0.127 0.000 1.172 121 S CB -0.652 62.431 63.200 -0.194 0.000 0.833 121 S HN -0.057 8.078 8.310 -0.038 0.152 0.528 122 A N -2.942 119.932 122.820 0.090 0.000 2.410 122 A HA 0.117 4.486 4.320 0.081 0.000 0.300 122 A C -3.208 174.467 177.584 0.152 0.000 1.077 122 A CA -0.013 52.086 52.037 0.104 0.000 0.610 122 A CB 1.932 20.985 19.000 0.088 0.000 1.371 122 A HN -0.490 7.739 8.150 0.132 0.000 0.510 123 c N -0.760 117.915 118.600 0.125 0.000 2.316 123 c HA 0.663 5.514 4.570 0.171 -0.179 0.324 123 c C -0.977 173.199 174.090 0.145 0.000 1.226 123 c CA -1.299 55.099 56.329 0.115 0.000 1.450 123 c CB -0.226 42.291 42.510 0.012 0.000 2.123 123 c HN 0.374 8.572 8.230 0.096 0.090 0.454 124 Y N 1.552 121.923 120.300 0.119 0.000 2.301 124 Y HA 0.214 4.806 4.550 0.070 0.000 0.325 124 Y C -0.453 175.504 175.900 0.096 0.000 1.203 124 Y CA -2.654 55.502 58.100 0.094 0.000 1.255 124 Y CB 0.547 39.059 38.460 0.087 0.000 1.232 124 Y HN -0.191 8.380 8.280 0.485 0.000 0.501 125 c N 6.138 124.774 118.600 0.059 0.000 2.734 125 c HA -0.017 4.506 4.570 -0.080 0.000 0.398 125 c C 0.211 174.280 174.090 -0.035 0.000 1.090 125 c CA -0.039 56.277 56.329 -0.021 0.000 1.251 125 c CB -2.726 39.806 42.510 0.037 0.000 1.789 125 c HN 0.861 9.187 8.230 0.161 0.000 0.556 126 R N 0.000 120.328 120.500 -0.286 0.000 2.786 126 R HA 0.000 4.386 4.340 0.076 0.000 0.208 126 R CA 0.000 55.997 56.100 -0.171 0.000 0.921 126 R CB 0.000 30.103 30.300 -0.329 0.000 0.687 126 R HN 0.000 7.966 8.270 -0.464 0.026 0.535