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 1n7l_15_A DATA FIRST_RESID 1 DATA SEQUENCE AMEKVQYLTR SAIRRASTIE MPQQARQNLQ NLFINFALIL IFLLLIAIIV DATA SEQUENCE MLL 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 1 A HA 0.000 4.328 4.320 0.013 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 M N 1.700 121.313 119.600 0.022 0.000 3.593 2 M HA -0.032 4.464 4.480 0.026 0.000 0.204 2 M C -0.157 176.169 176.300 0.045 0.000 1.569 2 M CA -0.183 55.134 55.300 0.028 0.000 1.694 2 M CB -1.024 31.590 32.600 0.023 0.000 1.149 2 M HN 0.137 8.439 8.290 0.019 0.000 0.552 3 E N 2.779 123.010 120.200 0.052 0.000 2.034 3 E HA -0.166 4.243 4.350 0.100 0.000 0.192 3 E C 1.109 177.788 176.600 0.132 0.000 0.963 3 E CA 2.562 59.016 56.400 0.089 0.000 0.831 3 E CB 0.488 30.229 29.700 0.067 0.000 0.801 3 E HN 0.157 8.481 8.360 0.038 0.059 0.463 4 K N 0.088 120.533 120.400 0.075 0.000 2.074 4 K HA -0.237 4.126 4.320 0.072 0.000 0.209 4 K C 2.105 178.769 176.600 0.107 0.000 1.048 4 K CA 2.864 59.190 56.287 0.065 0.000 0.926 4 K CB -0.989 31.500 32.500 -0.017 0.000 0.713 4 K HN 0.159 8.431 8.250 0.036 0.000 0.444 5 V N -1.474 118.481 119.914 0.069 0.000 2.332 5 V HA -0.429 3.721 4.120 0.050 0.000 0.248 5 V C 1.486 177.623 176.094 0.071 0.000 1.055 5 V CA 3.868 66.203 62.300 0.058 0.000 1.038 5 V CB -0.429 31.416 31.823 0.037 0.000 0.651 5 V HN 0.259 8.473 8.190 0.052 0.008 0.450 6 Q N -1.335 118.512 119.800 0.079 0.000 2.187 6 Q HA -0.248 4.114 4.340 0.035 0.000 0.199 6 Q C 2.555 178.598 176.000 0.072 0.000 0.957 6 Q CA 3.115 58.953 55.803 0.057 0.000 0.857 6 Q CB -0.320 28.443 28.738 0.043 0.000 0.929 6 Q HN -0.577 7.662 8.270 0.083 0.080 0.453 7 Y N 2.552 122.853 120.300 0.001 0.000 2.089 7 Y HA -0.421 4.130 4.550 0.001 0.000 0.282 7 Y C 2.017 177.917 175.900 0.001 0.000 1.139 7 Y CA 4.595 62.695 58.100 0.001 0.000 1.123 7 Y CB 0.059 38.520 38.460 0.001 0.000 0.980 7 Y HN 0.379 8.589 8.280 0.246 0.218 0.493 8 L N -4.596 116.788 121.223 0.268 0.000 2.093 8 L HA -0.238 4.217 4.340 0.191 0.000 0.208 8 L C 1.986 178.901 176.870 0.076 0.000 1.085 8 L CA 3.710 58.645 54.840 0.157 0.000 0.755 8 L CB -0.796 41.327 42.059 0.106 0.000 0.904 8 L HN 0.535 8.811 8.230 0.255 0.108 0.435 9 T N 2.537 117.125 114.554 0.056 0.000 2.674 9 T HA -0.452 3.912 4.350 0.022 0.000 0.265 9 T C 1.926 176.627 174.700 0.001 0.000 1.039 9 T CA 4.878 66.992 62.100 0.023 0.000 1.150 9 T CB -0.370 68.510 68.868 0.020 0.000 0.864 9 T HN -0.435 7.849 8.240 0.072 0.000 0.427 10 R N 0.422 120.909 120.500 -0.022 0.000 2.091 10 R HA -0.251 4.063 4.340 -0.044 0.000 0.238 10 R C 2.381 178.648 176.300 -0.054 0.000 1.136 10 R CA 2.624 58.690 56.100 -0.057 0.000 0.959 10 R CB -0.502 29.728 30.300 -0.116 0.000 0.856 10 R HN 0.236 8.384 8.270 -0.017 0.112 0.437 11 S N -1.561 114.111 115.700 -0.046 0.000 2.406 11 S HA -0.326 4.120 4.470 -0.039 0.000 0.228 11 S C 1.641 176.243 174.600 0.003 0.000 1.020 11 S CA 3.046 61.234 58.200 -0.019 0.000 0.965 11 S CB -0.177 63.042 63.200 0.032 0.000 0.798 11 S HN -0.272 8.005 8.310 -0.040 0.008 0.488 12 A N 1.185 124.012 122.820 0.012 0.000 1.969 12 A HA -0.157 4.172 4.320 0.015 0.000 0.218 12 A C 1.475 179.060 177.584 0.002 0.000 1.169 12 A CA 2.820 54.864 52.037 0.012 0.000 0.635 12 A CB -0.359 18.651 19.000 0.017 0.000 0.810 12 A HN 0.279 8.228 8.150 0.017 0.210 0.445 13 I N -1.809 118.758 120.570 -0.004 0.000 3.427 13 I HA -0.195 3.972 4.170 -0.005 0.000 0.288 13 I C 0.849 176.958 176.117 -0.013 0.000 1.249 13 I CA 0.466 61.761 61.300 -0.008 0.000 1.421 13 I CB 0.170 38.164 38.000 -0.011 0.000 1.086 13 I HN 0.096 8.190 8.210 -0.007 0.112 0.448 14 R N 1.801 122.290 120.500 -0.018 0.000 2.159 14 R HA -0.507 3.817 4.340 -0.027 0.000 0.252 14 R C 1.572 177.864 176.300 -0.014 0.000 1.144 14 R CA 4.247 60.334 56.100 -0.021 0.000 0.961 14 R CB -0.664 29.622 30.300 -0.023 0.000 0.877 14 R HN 0.367 8.390 8.270 -0.019 0.236 0.444 15 R N -2.401 118.093 120.500 -0.009 0.000 2.154 15 R HA -0.312 4.040 4.340 -0.006 -0.015 0.248 15 R C 1.454 177.750 176.300 -0.007 0.000 1.155 15 R CA 2.582 58.679 56.100 -0.006 0.000 0.979 15 R CB -0.928 29.370 30.300 -0.003 0.000 0.869 15 R HN -0.131 8.130 8.270 -0.007 0.004 0.452 16 A N -4.591 118.225 122.820 -0.008 0.000 2.431 16 A HA 0.268 4.585 4.320 -0.006 0.000 0.239 16 A C -0.041 177.538 177.584 -0.010 0.000 1.230 16 A CA 0.135 52.168 52.037 -0.007 0.000 0.928 16 A CB 0.231 19.227 19.000 -0.006 0.000 1.006 16 A HN 0.498 8.464 8.150 -0.008 0.180 0.520 17 S N -1.940 113.753 115.700 -0.012 0.000 2.613 17 S HA 0.181 4.643 4.470 -0.013 0.000 0.235 17 S C 0.798 175.389 174.600 -0.015 0.000 1.073 17 S CA 1.822 60.013 58.200 -0.015 0.000 0.899 17 S CB 1.567 64.756 63.200 -0.020 0.000 0.818 17 S HN 0.009 8.085 8.310 -0.013 0.226 0.484 18 T N -1.083 113.462 114.554 -0.016 0.000 3.265 18 T HA 0.128 4.470 4.350 -0.013 0.000 0.263 18 T C -1.109 173.584 174.700 -0.012 0.000 0.862 18 T CA 0.890 62.981 62.100 -0.015 0.000 0.900 18 T CB 1.863 70.720 68.868 -0.019 0.000 1.260 18 T HN 0.025 8.130 8.240 -0.015 0.125 0.547 19 I N 1.315 121.879 120.570 -0.012 0.000 3.062 19 I HA 0.277 4.443 4.170 -0.008 0.000 0.316 19 I C -1.815 174.298 176.117 -0.007 0.000 1.041 19 I CA -1.544 59.751 61.300 -0.008 0.000 1.069 19 I CB 2.229 40.225 38.000 -0.008 0.000 1.300 19 I HN -0.270 7.809 8.210 -0.013 0.123 0.518 20 E N 1.764 121.961 120.200 -0.006 0.000 3.834 20 E HA 0.108 4.454 4.350 -0.005 0.000 0.318 20 E C 0.075 176.672 176.600 -0.005 0.000 0.680 20 E CA -1.001 55.396 56.400 -0.005 0.000 1.860 20 E CB 0.768 30.465 29.700 -0.006 0.000 2.061 20 E HN -0.168 8.188 8.360 -0.006 0.000 0.447 21 M N -0.533 119.064 119.600 -0.005 0.000 1.675 21 M HA 0.131 4.609 4.480 -0.004 0.000 0.143 21 M C -1.224 175.073 176.300 -0.005 0.000 1.189 21 M CA -0.500 54.797 55.300 -0.005 0.000 0.675 21 M CB -0.574 32.022 32.600 -0.007 0.000 0.986 21 M HN -0.148 8.138 8.290 -0.006 0.000 0.353 22 P HA 0.054 4.474 4.420 -0.001 0.000 0.252 22 P C -1.368 175.928 177.300 -0.007 0.000 1.694 22 P CA 0.123 63.221 63.100 -0.004 0.000 1.163 22 P CB -1.466 30.232 31.700 -0.004 0.000 1.934 23 Q N 5.092 124.888 119.800 -0.006 0.000 2.250 23 Q HA -0.209 4.125 4.340 -0.011 0.000 0.200 23 Q C 1.325 177.323 176.000 -0.004 0.000 0.941 23 Q CA 2.754 58.552 55.803 -0.007 0.000 0.872 23 Q CB -0.177 28.557 28.738 -0.006 0.000 0.965 23 Q HN 0.510 8.751 8.270 -0.004 0.027 0.480 24 Q N -0.651 119.149 119.800 0.000 0.000 2.245 24 Q HA -0.316 4.027 4.340 0.006 0.000 0.201 24 Q C 1.137 177.142 176.000 0.008 0.000 0.955 24 Q CA 3.503 59.310 55.803 0.006 0.000 0.870 24 Q CB -0.792 27.951 28.738 0.007 0.000 0.945 24 Q HN 0.528 8.798 8.270 -0.000 0.000 0.461 25 A N 0.598 123.421 122.820 0.005 0.000 1.898 25 A HA -0.227 4.100 4.320 0.012 0.000 0.216 25 A C 2.124 179.706 177.584 -0.004 0.000 1.181 25 A CA 2.583 54.623 52.037 0.005 0.000 0.620 25 A CB -0.865 18.136 19.000 0.002 0.000 0.819 25 A HN 0.249 8.379 8.150 0.002 0.021 0.442 26 R N -2.012 118.479 120.500 -0.014 0.000 2.090 26 R HA -0.305 4.006 4.340 -0.049 0.000 0.228 26 R C 2.557 178.843 176.300 -0.023 0.000 1.110 26 R CA 3.250 59.331 56.100 -0.033 0.000 0.973 26 R CB -0.055 30.224 30.300 -0.035 0.000 0.869 26 R HN -0.566 7.697 8.270 -0.012 0.000 0.440 27 Q N 0.265 120.062 119.800 -0.006 0.000 2.083 27 Q HA -0.190 4.392 4.340 0.005 -0.239 0.198 27 Q C 2.375 178.391 176.000 0.025 0.000 0.969 27 Q CA 3.582 59.389 55.803 0.008 0.000 0.838 27 Q CB -0.192 28.552 28.738 0.009 0.000 0.900 27 Q HN 0.548 8.627 8.270 -0.005 0.188 0.436 28 N N 0.381 119.097 118.700 0.027 0.000 2.223 28 N HA -0.273 4.495 4.740 0.048 0.000 0.185 28 N C 2.236 177.785 175.510 0.065 0.000 1.016 28 N CA 3.361 56.437 53.050 0.043 0.000 0.863 28 N CB 0.330 38.838 38.487 0.035 0.000 0.983 28 N HN 0.545 8.791 8.380 0.018 0.145 0.429 29 L N -0.269 120.984 121.223 0.049 0.000 2.072 29 L HA -0.177 4.246 4.340 0.138 0.000 0.205 29 L C 1.576 178.516 176.870 0.118 0.000 1.079 29 L CA 3.338 58.226 54.840 0.080 0.000 0.752 29 L CB -0.493 41.559 42.059 -0.013 0.000 0.906 29 L HN -0.220 7.919 8.230 0.022 0.105 0.436 30 Q N -0.303 119.515 119.800 0.031 0.000 2.050 30 Q HA -0.470 3.881 4.340 0.018 0.000 0.202 30 Q C 2.511 178.600 176.000 0.149 0.000 0.980 30 Q CA 3.925 59.760 55.803 0.054 0.000 0.840 30 Q CB -0.389 28.352 28.738 0.006 0.000 0.898 30 Q HN 0.508 8.595 8.270 0.000 0.183 0.424 31 N N 0.104 118.870 118.700 0.111 0.000 2.104 31 N HA -0.323 4.479 4.740 0.103 0.000 0.190 31 N C 2.041 177.643 175.510 0.154 0.000 1.024 31 N CA 3.486 56.603 53.050 0.112 0.000 0.853 31 N CB 0.341 38.874 38.487 0.078 0.000 1.008 31 N HN 0.397 8.698 8.380 0.079 0.126 0.424 32 L N -0.159 121.169 121.223 0.175 0.000 2.027 32 L HA -0.327 4.106 4.340 0.155 0.000 0.206 32 L C 1.770 178.795 176.870 0.258 0.000 1.074 32 L CA 3.391 58.342 54.840 0.186 0.000 0.745 32 L CB -0.073 42.077 42.059 0.152 0.000 0.898 32 L HN -0.288 8.033 8.230 0.160 0.005 0.433 33 F N -0.103 119.905 119.950 0.096 0.000 2.095 33 F HA -0.429 4.208 4.527 0.182 0.000 0.298 33 F C 2.213 178.116 175.800 0.172 0.000 1.104 33 F CA 4.940 63.025 58.000 0.141 0.000 1.232 33 F CB -0.182 38.865 39.000 0.077 0.000 0.987 33 F HN 0.263 8.697 8.300 0.515 0.176 0.475 34 I N -1.493 119.259 120.570 0.302 0.000 2.286 34 I HA -0.508 3.772 4.170 0.183 0.000 0.245 34 I C 2.197 178.407 176.117 0.155 0.000 1.104 34 I CA 1.712 63.128 61.300 0.193 0.000 1.397 34 I CB -1.607 36.484 38.000 0.151 0.000 1.072 34 I HN 0.681 8.967 8.210 0.309 0.109 0.417 35 N N 0.973 119.768 118.700 0.158 0.000 2.142 35 N HA -0.274 4.527 4.740 0.101 0.000 0.186 35 N C 2.422 178.012 175.510 0.133 0.000 1.023 35 N CA 3.857 56.982 53.050 0.126 0.000 0.852 35 N CB 0.272 38.829 38.487 0.116 0.000 0.998 35 N HN 0.273 8.639 8.380 0.174 0.118 0.424 36 F N 1.843 121.796 119.950 0.005 0.000 2.095 36 F HA -0.393 4.119 4.527 -0.025 0.000 0.298 36 F C 0.811 176.592 175.800 -0.031 0.000 1.104 36 F CA 3.731 61.706 58.000 -0.041 0.000 1.232 36 F CB -0.097 38.826 39.000 -0.129 0.000 0.987 36 F HN 0.747 9.087 8.300 0.296 0.138 0.475 37 A N -0.258 122.527 122.820 -0.059 0.000 1.877 37 A HA -0.347 3.805 4.320 -0.280 0.000 0.216 37 A C 1.868 179.395 177.584 -0.095 0.000 1.186 37 A CA 3.255 55.213 52.037 -0.133 0.000 0.620 37 A CB -0.939 18.081 19.000 0.032 0.000 0.822 37 A HN 0.144 8.278 8.150 0.153 0.108 0.443 38 L N -1.223 120.014 121.223 0.024 0.000 2.017 38 L HA -0.460 3.956 4.340 0.127 0.000 0.208 38 L C 2.266 179.264 176.870 0.214 0.000 1.073 38 L CA 3.331 58.263 54.840 0.154 0.000 0.745 38 L CB -0.120 42.062 42.059 0.205 0.000 0.894 38 L HN 0.087 8.241 8.230 0.056 0.110 0.432 39 I N -1.029 119.577 120.570 0.060 0.000 2.226 39 I HA -0.582 3.635 4.170 0.079 0.000 0.245 39 I C 2.162 178.243 176.117 -0.059 0.000 1.100 39 I CA 4.290 65.598 61.300 0.014 0.000 1.374 39 I CB -0.141 37.826 38.000 -0.054 0.000 1.057 39 I HN 0.403 8.508 8.210 0.015 0.114 0.413 40 L N -0.451 120.618 121.223 -0.255 0.000 2.017 40 L HA -0.393 3.788 4.340 -0.264 0.000 0.208 40 L C 1.894 178.676 176.870 -0.145 0.000 1.073 40 L CA 4.010 58.673 54.840 -0.294 0.000 0.745 40 L CB 0.036 41.769 42.059 -0.543 0.000 0.894 40 L HN 0.092 7.992 8.230 -0.368 0.109 0.432 41 I N -0.344 120.152 120.570 -0.124 0.000 2.226 41 I HA -0.590 3.499 4.170 -0.134 0.000 0.245 41 I C 1.463 177.495 176.117 -0.141 0.000 1.100 41 I CA 4.603 65.818 61.300 -0.141 0.000 1.374 41 I CB 0.085 37.978 38.000 -0.179 0.000 1.057 41 I HN 0.589 8.606 8.210 -0.130 0.116 0.413 42 F N -0.956 118.947 119.950 -0.078 0.000 2.216 42 F HA -0.385 4.115 4.527 -0.045 0.000 0.300 42 F C 1.966 177.732 175.800 -0.057 0.000 1.085 42 F CA 4.850 62.816 58.000 -0.057 0.000 1.326 42 F CB -0.283 38.686 39.000 -0.052 0.000 1.027 42 F HN 0.363 8.647 8.300 0.161 0.112 0.497 43 L N -0.127 121.161 121.223 0.108 0.000 2.068 43 L HA -0.171 4.202 4.340 0.055 0.000 0.204 43 L C 1.165 178.034 176.870 -0.001 0.000 1.076 43 L CA 3.770 58.633 54.840 0.037 0.000 0.753 43 L CB -0.552 41.504 42.059 -0.005 0.000 0.910 43 L HN 0.096 8.275 8.230 0.090 0.105 0.439 44 L N -1.118 120.085 121.223 -0.034 0.000 2.131 44 L HA -0.419 3.899 4.340 -0.037 0.000 0.210 44 L C 2.423 179.266 176.870 -0.045 0.000 1.092 44 L CA 3.320 58.132 54.840 -0.046 0.000 0.759 44 L CB -0.438 41.580 42.059 -0.069 0.000 0.903 44 L HN 0.283 8.373 8.230 -0.047 0.112 0.435 45 L N -1.012 120.176 121.223 -0.059 0.000 2.044 45 L HA -0.381 3.916 4.340 -0.072 0.000 0.205 45 L C 1.982 178.841 176.870 -0.019 0.000 1.075 45 L CA 3.519 58.319 54.840 -0.067 0.000 0.747 45 L CB -0.062 41.912 42.059 -0.141 0.000 0.903 45 L HN 0.460 8.439 8.230 -0.066 0.211 0.435 46 I N -0.799 119.782 120.570 0.018 0.000 2.286 46 I HA -0.594 3.595 4.170 0.031 0.000 0.248 46 I C 1.235 177.358 176.117 0.011 0.000 1.115 46 I CA 3.642 64.960 61.300 0.031 0.000 1.392 46 I CB 0.018 38.052 38.000 0.058 0.000 1.065 46 I HN 0.203 8.322 8.210 0.037 0.113 0.418 47 A N -0.045 122.776 122.820 0.003 0.000 1.877 47 A HA -0.313 4.007 4.320 -0.001 0.000 0.216 47 A C 1.948 179.527 177.584 -0.008 0.000 1.186 47 A CA 3.301 55.335 52.037 -0.004 0.000 0.620 47 A CB -0.923 18.071 19.000 -0.010 0.000 0.822 47 A HN 0.247 8.280 8.150 0.002 0.118 0.443 48 I N -1.173 119.388 120.570 -0.015 0.000 2.226 48 I HA -0.520 3.640 4.170 -0.015 0.000 0.245 48 I C 2.112 178.222 176.117 -0.012 0.000 1.100 48 I CA 4.140 65.430 61.300 -0.017 0.000 1.374 48 I CB 0.106 38.090 38.000 -0.026 0.000 1.057 48 I HN -0.350 7.848 8.210 -0.019 0.000 0.413 49 I N -1.001 119.563 120.570 -0.010 0.000 2.264 49 I HA -0.480 3.686 4.170 -0.007 0.000 0.248 49 I C 1.674 177.790 176.117 -0.002 0.000 1.111 49 I CA 3.922 65.220 61.300 -0.005 0.000 1.382 49 I CB -0.158 37.842 38.000 0.001 0.000 1.060 49 I HN -0.081 8.122 8.210 -0.011 0.000 0.418 50 V N -0.790 119.124 119.914 -0.000 0.000 2.287 50 V HA -0.416 3.705 4.120 0.002 0.000 0.248 50 V C 1.656 177.749 176.094 -0.002 0.000 1.053 50 V CA 4.099 66.399 62.300 0.000 0.000 1.027 50 V CB -0.117 31.706 31.823 0.000 0.000 0.646 50 V HN -0.406 7.678 8.190 -0.000 0.106 0.447 51 M N -2.960 116.638 119.600 -0.004 0.000 2.558 51 M HA -0.207 4.271 4.480 -0.003 0.000 0.255 51 M C 0.633 176.930 176.300 -0.005 0.000 1.113 51 M CA 2.655 57.952 55.300 -0.005 0.000 1.097 51 M CB 0.475 33.071 32.600 -0.006 0.000 1.426 51 M HN -0.854 7.433 8.290 -0.005 0.000 0.488 52 L N -1.498 119.722 121.223 -0.006 0.000 3.154 52 L HA 0.207 4.544 4.340 -0.006 0.000 0.266 52 L C -1.229 175.638 176.870 -0.004 0.000 1.300 52 L CA -0.754 54.083 54.840 -0.006 0.000 1.028 52 L CB 0.071 42.124 42.059 -0.009 0.000 1.412 52 L HN -0.577 7.470 8.230 -0.006 0.179 0.564 53 L N 0.000 121.221 121.223 -0.003 0.000 0.000 53 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 53 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 53 L CB 0.000 42.059 42.059 0.000 0.000 0.000 53 L HN 0.000 8.160 8.230 -0.003 0.068 0.000