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 1m7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLPDVASLRQ QVEALQGQVQ HLQAAFSQYK KVELFPNGGI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 L N -0.118 121.106 121.223 0.001 0.000 1.970 2 L HA -0.218 4.123 4.340 0.001 0.000 0.212 2 L C -0.156 176.714 176.870 0.001 0.000 1.071 2 L CA 4.421 59.261 54.840 0.001 0.000 0.751 2 L CB -1.968 40.091 42.059 0.001 0.000 0.889 2 L HN 0.365 8.596 8.230 0.001 0.000 0.432 3 P HA -0.265 4.155 4.420 0.001 0.000 0.217 3 P C 1.546 178.847 177.300 0.001 0.000 1.158 3 P CA 2.889 65.989 63.100 0.001 0.000 0.887 3 P CB -0.400 31.301 31.700 0.001 0.000 0.792 4 D N -4.601 115.799 120.400 0.001 0.000 2.178 4 D HA -0.186 4.454 4.640 0.001 0.000 0.201 4 D C 1.979 178.280 176.300 0.002 0.000 0.980 4 D CA 2.805 56.805 54.000 0.001 0.000 0.842 4 D CB -0.310 40.491 40.800 0.001 0.000 0.948 4 D HN 0.430 8.793 8.370 0.001 0.007 0.472 5 V N 0.106 120.021 119.914 0.002 0.000 2.233 5 V HA -0.584 3.537 4.120 0.002 0.000 0.247 5 V C 1.462 177.558 176.094 0.002 0.000 1.050 5 V CA 3.587 65.888 62.300 0.002 0.000 1.010 5 V CB -0.057 31.767 31.823 0.002 0.000 0.637 5 V HN -0.297 7.753 8.190 0.001 0.141 0.444 6 A N -2.942 119.879 122.820 0.002 0.000 2.067 6 A HA -0.255 4.066 4.320 0.002 0.000 0.219 6 A C 2.123 179.708 177.584 0.002 0.000 1.158 6 A CA 2.815 54.854 52.037 0.002 0.000 0.661 6 A CB -0.830 18.172 19.000 0.002 0.000 0.801 6 A HN -0.492 7.659 8.150 0.002 0.000 0.452 7 S N -1.590 114.112 115.700 0.002 0.000 2.453 7 S HA -0.247 4.224 4.470 0.001 0.000 0.231 7 S C 1.273 175.875 174.600 0.002 0.000 1.005 7 S CA 3.575 61.776 58.200 0.002 0.000 0.949 7 S CB 0.066 63.266 63.200 0.001 0.000 0.774 7 S HN -0.172 7.989 8.310 0.002 0.150 0.510 8 L N 0.185 121.410 121.223 0.003 0.000 2.395 8 L HA 0.011 4.353 4.340 0.003 0.000 0.218 8 L C 0.369 177.241 176.870 0.004 0.000 1.130 8 L CA 1.495 56.337 54.840 0.003 0.000 0.826 8 L CB -0.318 41.743 42.059 0.003 0.000 0.941 8 L HN -0.519 7.553 8.230 0.002 0.160 0.451 9 R N -1.297 119.205 120.500 0.004 0.000 2.073 9 R HA -0.245 4.099 4.340 0.006 0.000 0.229 9 R C 2.282 178.585 176.300 0.005 0.000 1.120 9 R CA 2.170 58.273 56.100 0.005 0.000 0.967 9 R CB -0.976 29.326 30.300 0.004 0.000 0.862 9 R HN -0.421 7.669 8.270 0.003 0.183 0.436 10 Q N -1.133 118.669 119.800 0.004 0.000 2.172 10 Q HA -0.132 4.493 4.340 0.004 -0.283 0.200 10 Q C 2.448 178.450 176.000 0.004 0.000 0.964 10 Q CA 2.166 57.971 55.803 0.003 0.000 0.855 10 Q CB -0.723 28.016 28.738 0.001 0.000 0.918 10 Q HN -0.554 7.631 8.270 0.003 0.087 0.444 11 Q N 0.489 120.292 119.800 0.004 0.000 2.224 11 Q HA -0.237 4.105 4.340 0.004 0.000 0.203 11 Q C 2.327 178.332 176.000 0.008 0.000 0.970 11 Q CA 2.814 58.620 55.803 0.005 0.000 0.865 11 Q CB -0.016 28.725 28.738 0.004 0.000 0.922 11 Q HN -0.494 7.668 8.270 0.004 0.111 0.445 12 V N 0.210 120.129 119.914 0.009 0.000 2.548 12 V HA -0.417 3.710 4.120 0.013 0.000 0.249 12 V C 1.601 177.703 176.094 0.014 0.000 1.055 12 V CA 3.663 65.970 62.300 0.011 0.000 1.065 12 V CB -0.080 31.749 31.823 0.010 0.000 0.681 12 V HN -0.392 7.657 8.190 0.007 0.145 0.462 13 E N -0.695 119.512 120.200 0.011 0.000 2.208 13 E HA -0.296 4.063 4.350 0.015 0.000 0.193 13 E C 2.008 178.617 176.600 0.015 0.000 0.988 13 E CA 2.743 59.150 56.400 0.013 0.000 0.828 13 E CB -0.445 29.260 29.700 0.008 0.000 0.763 13 E HN -0.389 7.842 8.360 0.009 0.134 0.478 14 A N -0.143 122.684 122.820 0.011 0.000 1.897 14 A HA -0.159 4.163 4.320 0.004 0.000 0.215 14 A C 1.879 179.477 177.584 0.025 0.000 1.181 14 A CA 2.795 54.839 52.037 0.010 0.000 0.620 14 A CB -0.589 18.414 19.000 0.005 0.000 0.821 14 A HN -0.356 7.651 8.150 0.010 0.149 0.443 15 L N -1.535 119.704 121.223 0.026 0.000 2.083 15 L HA -0.319 4.045 4.340 0.040 0.000 0.209 15 L C 1.560 178.458 176.870 0.047 0.000 1.083 15 L CA 2.853 57.714 54.840 0.035 0.000 0.752 15 L CB -0.235 41.839 42.059 0.025 0.000 0.899 15 L HN -0.488 7.662 8.230 0.020 0.091 0.433 16 Q N -2.200 117.625 119.800 0.041 0.000 2.311 16 Q HA -0.174 4.196 4.340 0.050 0.000 0.203 16 Q C 2.563 178.604 176.000 0.068 0.000 0.954 16 Q CA 2.500 58.331 55.803 0.048 0.000 0.885 16 Q CB -0.795 27.964 28.738 0.035 0.000 0.963 16 Q HN -0.170 8.021 8.270 0.032 0.098 0.471 17 G N 0.074 108.913 108.800 0.064 0.000 2.421 17 G HA2 -0.265 3.738 3.960 0.072 0.000 0.217 17 G HA3 -0.265 3.713 3.960 0.031 0.000 0.217 17 G C 1.453 176.466 174.900 0.188 0.000 1.143 17 G CA 1.597 46.741 45.100 0.074 0.000 0.784 17 G HN -0.203 7.955 8.290 0.047 0.161 0.541 18 Q N 1.414 121.334 119.800 0.200 0.000 2.083 18 Q HA -0.171 4.598 4.340 0.716 0.000 0.198 18 Q C 2.637 178.771 176.000 0.224 0.000 0.969 18 Q CA 2.797 58.824 55.803 0.372 0.000 0.838 18 Q CB -0.370 28.489 28.738 0.201 0.000 0.900 18 Q HN -0.443 7.782 8.270 0.118 0.115 0.436 19 V N -0.019 119.963 119.914 0.114 0.000 2.548 19 V HA -0.323 3.798 4.120 0.001 0.000 0.249 19 V C 1.694 177.824 176.094 0.060 0.000 1.055 19 V CA 2.703 65.033 62.300 0.050 0.000 1.065 19 V CB -0.284 31.568 31.823 0.048 0.000 0.681 19 V HN -0.526 7.729 8.190 0.108 0.000 0.462 20 Q N -0.963 118.902 119.800 0.108 0.000 2.123 20 Q HA -0.266 4.121 4.340 0.079 0.000 0.199 20 Q C 2.108 178.184 176.000 0.127 0.000 0.966 20 Q CA 2.937 58.802 55.803 0.103 0.000 0.845 20 Q CB -0.485 28.309 28.738 0.094 0.000 0.907 20 Q HN -0.106 8.226 8.270 0.132 0.017 0.439 21 H N -0.813 118.283 119.070 0.042 0.000 2.529 21 H HA 0.001 4.585 4.556 0.047 0.000 0.277 21 H C 1.418 176.784 175.328 0.063 0.000 0.999 21 H CA 1.939 58.015 56.048 0.046 0.000 1.256 21 H CB 0.224 30.006 29.762 0.033 0.000 1.402 21 H HN -0.356 8.155 8.280 0.385 0.000 0.566 22 L N 1.052 122.031 121.223 -0.406 0.000 2.240 22 L HA -0.097 4.004 4.340 -0.399 0.000 0.211 22 L C 2.137 179.001 176.870 -0.011 0.000 1.106 22 L CA 2.437 57.083 54.840 -0.323 0.000 0.793 22 L CB -0.348 41.522 42.059 -0.316 0.000 0.927 22 L HN -0.218 7.708 8.230 -0.266 0.145 0.446 23 Q N -0.735 119.112 119.800 0.077 0.000 2.245 23 Q HA -0.219 4.344 4.340 0.372 0.000 0.201 23 Q C 2.084 178.179 176.000 0.159 0.000 0.955 23 Q CA 2.353 58.273 55.803 0.194 0.000 0.870 23 Q CB -0.324 28.488 28.738 0.122 0.000 0.945 23 Q HN -0.304 7.858 8.270 0.030 0.126 0.461 24 A N -0.612 122.269 122.820 0.101 0.000 1.835 24 A HA -0.265 4.094 4.320 0.065 0.000 0.215 24 A C 2.307 179.940 177.584 0.083 0.000 1.199 24 A CA 2.790 54.877 52.037 0.083 0.000 0.615 24 A CB -0.996 18.062 19.000 0.096 0.000 0.838 24 A HN -0.389 7.742 8.150 0.078 0.066 0.444 25 A N -0.915 121.967 122.820 0.105 0.000 1.902 25 A HA -0.222 4.117 4.320 0.032 0.000 0.217 25 A C 2.161 179.868 177.584 0.206 0.000 1.181 25 A CA 2.644 54.762 52.037 0.135 0.000 0.623 25 A CB -0.671 18.478 19.000 0.248 0.000 0.818 25 A HN -0.136 8.063 8.150 0.081 0.000 0.443 26 F N -1.526 118.513 119.950 0.147 0.000 2.250 26 F HA -0.284 4.501 4.527 0.431 0.000 0.301 26 F C 1.485 177.308 175.800 0.040 0.000 1.077 26 F CA -0.153 57.957 58.000 0.183 0.000 1.348 26 F CB -0.634 38.419 39.000 0.089 0.000 1.040 26 F HN -0.061 8.322 8.300 0.328 0.114 0.509 27 S N -1.525 114.253 115.700 0.131 0.000 2.399 27 S HA -0.436 4.004 4.470 -0.050 0.000 0.231 27 S C 2.007 176.560 174.600 -0.078 0.000 1.022 27 S CA 3.003 61.194 58.200 -0.014 0.000 0.983 27 S CB -0.273 62.914 63.200 -0.020 0.000 0.803 27 S HN -0.469 7.779 8.310 0.148 0.151 0.480 28 Q N -0.087 119.605 119.800 -0.180 0.000 2.062 28 Q HA -0.208 4.017 4.340 -0.192 0.000 0.196 28 Q C 3.103 178.951 176.000 -0.253 0.000 0.967 28 Q CA 2.436 58.053 55.803 -0.310 0.000 0.832 28 Q CB 0.177 28.582 28.738 -0.554 0.000 0.899 28 Q HN -0.408 7.618 8.270 -0.189 0.130 0.442 29 Y N -1.476 118.907 120.300 0.138 0.000 2.509 29 Y HA -0.233 4.393 4.550 0.126 0.000 0.293 29 Y C 2.259 178.242 175.900 0.139 0.000 1.133 29 Y CA 1.392 59.597 58.100 0.176 0.000 1.283 29 Y CB -0.994 37.624 38.460 0.263 0.000 1.001 29 Y HN -0.583 7.408 8.280 -0.480 0.000 0.555 30 K N 0.949 121.427 120.400 0.129 0.000 2.057 30 K HA -0.276 3.958 4.320 -0.144 0.000 0.206 30 K C 0.740 177.299 176.600 -0.067 0.000 1.050 30 K CA 2.809 59.050 56.287 -0.076 0.000 0.935 30 K CB -0.012 32.376 32.500 -0.186 0.000 0.715 30 K HN 0.147 8.215 8.250 0.102 0.243 0.439 31 K N -4.107 116.251 120.400 -0.071 0.000 2.684 31 K HA 0.139 4.373 4.320 -0.143 0.000 0.215 31 K C 0.241 176.753 176.600 -0.147 0.000 1.073 31 K CA -0.145 56.062 56.287 -0.132 0.000 1.197 31 K CB -1.460 30.947 32.500 -0.154 0.000 0.955 31 K HN -0.623 7.591 8.250 -0.060 0.000 0.473 32 V N -1.004 118.904 119.914 -0.009 0.000 2.685 32 V HA -0.065 4.130 4.120 0.125 0.000 0.244 32 V C 0.081 176.254 176.094 0.132 0.000 1.054 32 V CA 0.714 63.082 62.300 0.112 0.000 1.076 32 V CB 0.966 32.928 31.823 0.233 0.000 0.725 32 V HN -0.594 7.428 8.190 0.031 0.187 0.467 33 E N 0.503 120.745 120.200 0.070 0.000 2.035 33 E HA 0.135 4.581 4.350 0.160 0.000 0.271 33 E C -0.496 176.108 176.600 0.008 0.000 0.953 33 E CA -0.387 56.063 56.400 0.082 0.000 0.777 33 E CB -0.232 29.514 29.700 0.077 0.000 1.104 33 E HN -0.303 8.085 8.360 0.046 0.000 0.408 34 L N -0.486 120.752 121.223 0.025 0.000 3.760 34 L HA 0.324 4.664 4.340 -0.001 0.000 0.405 34 L C -0.558 176.370 176.870 0.097 0.000 0.943 34 L CA 0.739 55.561 54.840 -0.030 0.000 1.739 34 L CB 1.181 43.135 42.059 -0.176 0.000 2.459 34 L HN -0.148 8.173 8.230 0.151 0.000 0.586 35 F N -1.304 118.653 119.950 0.012 0.000 2.749 35 F HA 0.584 5.116 4.527 0.009 0.000 0.380 35 F C -1.978 173.831 175.800 0.014 0.000 1.365 35 F CA -3.754 54.253 58.000 0.011 0.000 1.186 35 F CB -2.502 36.504 39.000 0.010 0.000 1.080 35 F HN -0.435 8.119 8.300 0.423 0.000 0.513 36 P HA 0.022 4.504 4.420 0.105 0.000 0.282 36 P C -0.568 176.751 177.300 0.031 0.000 1.286 36 P CA -0.626 62.547 63.100 0.122 0.000 0.777 36 P CB 0.586 32.352 31.700 0.111 0.000 1.184 37 N N -2.343 116.359 118.700 0.004 0.000 2.445 37 N HA -0.041 4.682 4.740 -0.029 0.000 0.264 37 N C 0.196 175.709 175.510 0.005 0.000 1.227 37 N CA 0.049 53.091 53.050 -0.012 0.000 0.963 37 N CB 0.273 38.748 38.487 -0.020 0.000 1.188 37 N HN 0.064 8.452 8.380 0.014 0.000 0.491 38 G N -2.280 106.520 108.800 0.000 0.000 2.489 38 G HA2 -0.051 3.914 3.960 0.007 0.000 0.291 38 G HA3 -0.051 3.916 3.960 0.011 0.000 0.291 38 G C -1.006 173.896 174.900 0.002 0.000 1.487 38 G CA -0.013 45.091 45.100 0.006 0.000 0.795 38 G HN 0.124 8.409 8.290 -0.008 0.000 0.513 39 G N -0.459 108.343 108.800 0.003 0.000 2.545 39 G HA2 -0.115 3.847 3.960 0.003 0.000 0.216 39 G HA3 -0.115 3.845 3.960 0.001 0.000 0.216 39 G C -1.455 173.445 174.900 -0.000 0.000 1.314 39 G CA -0.485 44.616 45.100 0.002 0.000 0.906 39 G HN -0.069 8.224 8.290 0.005 0.000 0.563 40 I N 0.000 120.569 120.570 -0.001 0.000 2.984 40 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 40 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 40 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 40 I HN 0.000 8.209 8.210 -0.001 0.000 0.494