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 3mp7_1_B DATA FIRST_RESID 7 DATA SEQUENCE IRHFWKESRR AFLVTKKPNW XATYKRAAKI TGLGIILIGL IGMLIRIVGI DATA SEQUENCE LILGG 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.277 176.117 0.266 0.000 1.063 7 I CA 0.000 61.465 61.300 0.275 0.000 1.566 7 I CB 0.000 38.089 38.000 0.148 0.000 1.214 8 R N 0.598 121.127 120.500 0.048 0.000 2.280 8 R HA 0.059 4.399 4.340 0.000 0.000 0.207 8 R C 1.076 177.351 176.300 -0.041 0.000 1.043 8 R CA 0.997 57.057 56.100 -0.067 0.000 1.006 8 R CB -0.458 29.724 30.300 -0.198 0.000 0.885 8 R HN 0.529 nan 8.270 nan 0.000 0.467 9 H N -0.651 118.497 119.070 0.130 0.000 2.567 9 H HA -0.049 4.508 4.556 0.000 0.000 0.276 9 H C 1.229 176.588 175.328 0.053 0.000 1.016 9 H CA 0.641 56.725 56.048 0.060 0.000 1.186 9 H CB -0.062 29.684 29.762 -0.027 0.000 1.351 9 H HN 0.205 nan 8.280 nan 0.000 0.605 10 F N -0.585 119.478 119.950 0.188 0.000 2.128 10 F HA -0.163 4.365 4.527 0.001 0.000 0.295 10 F C 2.006 177.965 175.800 0.264 0.000 1.100 10 F CA 0.719 58.840 58.000 0.203 0.000 1.260 10 F CB -0.277 38.838 39.000 0.191 0.000 1.009 10 F HN 0.138 nan 8.300 nan 0.000 0.476 11 W N 1.053 122.465 121.300 0.187 0.000 2.425 11 W HA -0.071 4.590 4.660 0.000 0.000 0.277 11 W C 2.431 178.988 176.519 0.063 0.000 1.231 11 W CA 0.974 58.379 57.345 0.100 0.000 1.248 11 W CB -0.694 28.801 29.460 0.060 0.000 1.117 11 W HN -0.076 nan 8.180 nan 0.000 0.568 12 K N 0.431 120.993 120.400 0.271 0.000 2.044 12 K HA -0.254 4.066 4.320 0.000 0.000 0.210 12 K C 1.525 178.185 176.600 0.100 0.000 1.049 12 K CA 2.182 58.565 56.287 0.161 0.000 0.927 12 K CB -0.109 32.477 32.500 0.142 0.000 0.713 12 K HN 0.024 nan 8.250 nan 0.000 0.443 13 E N -0.531 119.717 120.200 0.079 0.000 2.371 13 E HA -0.012 4.338 4.350 0.000 0.000 0.194 13 E C 1.702 178.320 176.600 0.029 0.000 1.012 13 E CA 0.565 56.988 56.400 0.038 0.000 0.860 13 E CB 0.416 30.120 29.700 0.007 0.000 0.811 13 E HN 0.192 nan 8.360 nan 0.000 0.502 14 S N 0.691 116.408 115.700 0.028 0.000 2.387 14 S HA -0.093 4.378 4.470 0.000 0.000 0.226 14 S C 1.734 176.301 174.600 -0.055 0.000 1.026 14 S CA 0.764 58.944 58.200 -0.034 0.000 0.972 14 S CB -0.073 63.053 63.200 -0.123 0.000 0.814 14 S HN 0.207 nan 8.310 nan 0.000 0.477 15 R N 1.523 121.997 120.500 -0.043 0.000 2.105 15 R HA -0.031 4.309 4.340 0.000 0.000 0.239 15 R C 2.425 178.748 176.300 0.039 0.000 1.135 15 R CA 1.248 57.334 56.100 -0.023 0.000 0.967 15 R CB -0.367 29.938 30.300 0.008 0.000 0.861 15 R HN 0.292 nan 8.270 nan 0.000 0.442 16 R N 0.929 121.449 120.500 0.034 0.000 2.134 16 R HA -0.247 4.093 4.340 0.000 0.000 0.248 16 R C 2.157 178.482 176.300 0.042 0.000 1.143 16 R CA 2.043 58.165 56.100 0.036 0.000 0.957 16 R CB -0.395 29.919 30.300 0.023 0.000 0.867 16 R HN 0.341 nan 8.270 nan 0.000 0.441 17 A N -0.311 122.535 122.820 0.043 0.000 1.972 17 A HA -0.171 4.149 4.320 0.000 0.000 0.219 17 A C 1.956 179.577 177.584 0.061 0.000 1.169 17 A CA 1.150 53.211 52.037 0.039 0.000 0.635 17 A CB -0.625 18.392 19.000 0.029 0.000 0.810 17 A HN 0.517 nan 8.150 nan 0.000 0.446 18 F N -0.508 119.413 119.950 -0.048 0.000 2.325 18 F HA 0.043 4.570 4.527 0.000 0.000 0.299 18 F C 1.693 177.473 175.800 -0.033 0.000 1.090 18 F CA 0.947 58.920 58.000 -0.046 0.000 1.392 18 F CB 0.030 38.995 39.000 -0.057 0.000 1.053 18 F HN 0.129 nan 8.300 nan 0.000 0.521 19 L N -1.241 120.042 121.223 0.101 0.000 2.131 19 L HA -0.079 4.261 4.340 0.000 0.000 0.206 19 L C 2.386 179.239 176.870 -0.028 0.000 1.087 19 L CA 0.730 55.595 54.840 0.040 0.000 0.767 19 L CB -0.723 41.373 42.059 0.061 0.000 0.917 19 L HN 0.010 nan 8.230 nan 0.000 0.441 20 V N -0.476 119.418 119.914 -0.032 0.000 2.515 20 V HA -0.135 3.985 4.120 0.000 0.000 0.250 20 V C 1.252 177.296 176.094 -0.082 0.000 1.058 20 V CA 1.311 63.584 62.300 -0.045 0.000 1.064 20 V CB -0.494 31.312 31.823 -0.028 0.000 0.675 20 V HN 0.650 nan 8.190 nan 0.000 0.461 21 T N -1.460 113.012 114.554 -0.135 0.000 2.902 21 T HA 0.056 4.406 4.350 0.000 0.000 0.301 21 T C 1.131 175.724 174.700 -0.179 0.000 1.012 21 T CA -0.096 61.897 62.100 -0.179 0.000 1.151 21 T CB 0.852 69.552 68.868 -0.280 0.000 0.946 21 T HN 0.337 nan 8.240 nan 0.000 0.542 22 K N 2.352 122.665 120.400 -0.146 0.000 2.044 22 K HA -0.210 4.110 4.320 0.000 0.000 0.224 22 K C 1.009 177.525 176.600 -0.139 0.000 1.056 22 K CA 2.433 58.645 56.287 -0.126 0.000 0.962 22 K CB -0.743 31.690 32.500 -0.112 0.000 0.730 22 K HN 0.907 nan 8.250 nan 0.000 0.453 23 K N 2.142 122.428 120.400 -0.191 0.000 2.235 23 K HA 0.348 4.669 4.320 0.000 0.000 0.266 23 K C -2.587 173.852 176.600 -0.269 0.000 0.980 23 K CA -1.753 54.388 56.287 -0.245 0.000 0.849 23 K CB 0.957 33.262 32.500 -0.325 0.000 1.098 23 K HN 0.089 nan 8.250 nan 0.000 0.445 24 P HA 0.230 nan 4.420 nan 0.000 0.264 24 P C -0.697 176.344 177.300 -0.431 0.000 1.193 24 P CA 0.335 63.283 63.100 -0.253 0.000 0.763 24 P CB 0.175 31.784 31.700 -0.153 0.000 0.810 25 N N 2.193 120.506 118.700 -0.645 0.000 7.332 25 N HA -0.023 4.717 4.740 0.000 0.000 0.103 25 N C -0.985 174.316 175.510 -0.349 0.000 0.950 25 N CA -0.456 52.320 53.050 -0.456 0.000 1.221 25 N CB -0.775 37.595 38.487 -0.194 0.000 1.319 25 N HN 0.204 nan 8.380 nan 0.000 1.323 29 T N -1.119 113.462 114.554 0.044 0.000 2.951 29 T HA -0.091 4.259 4.350 0.000 0.000 0.268 29 T C 1.593 176.307 174.700 0.023 0.000 1.073 29 T CA 2.147 64.256 62.100 0.016 0.000 1.134 29 T CB -0.448 68.412 68.868 -0.013 0.000 0.884 29 T HN 0.507 nan 8.240 nan 0.000 0.479 30 Y N 1.625 121.870 120.300 -0.091 0.000 2.097 30 Y HA -0.096 4.454 4.550 0.000 0.000 0.282 30 Y C 2.319 178.219 175.900 -0.001 0.000 1.152 30 Y CA 1.801 59.844 58.100 -0.096 0.000 1.136 30 Y CB -0.200 38.131 38.460 -0.215 0.000 0.975 30 Y HN 0.097 nan 8.280 nan 0.000 0.498 31 K N -0.011 120.431 120.400 0.069 0.000 2.160 31 K HA -0.226 4.094 4.320 0.000 0.000 0.206 31 K C 2.124 178.684 176.600 -0.066 0.000 1.047 31 K CA 1.825 58.114 56.287 0.003 0.000 0.930 31 K CB -0.150 32.435 32.500 0.143 0.000 0.720 31 K HN 0.394 nan 8.250 nan 0.000 0.450 32 R N 0.144 120.618 120.500 -0.043 0.000 2.057 32 R HA -0.014 4.326 4.340 0.000 0.000 0.229 32 R C 2.383 178.635 176.300 -0.079 0.000 1.136 32 R CA 1.214 57.287 56.100 -0.045 0.000 0.952 32 R CB -0.354 29.934 30.300 -0.019 0.000 0.848 32 R HN 0.139 nan 8.270 nan 0.000 0.430 33 A N 1.093 123.850 122.820 -0.104 0.000 1.972 33 A HA -0.092 4.228 4.320 0.000 0.000 0.219 33 A C 2.290 179.784 177.584 -0.151 0.000 1.169 33 A CA 1.665 53.636 52.037 -0.111 0.000 0.635 33 A CB -0.642 18.297 19.000 -0.101 0.000 0.810 33 A HN 0.411 nan 8.150 nan 0.000 0.446 34 A N -0.475 122.196 122.820 -0.250 0.000 1.930 34 A HA -0.087 4.233 4.320 0.000 0.000 0.217 34 A C 2.060 179.560 177.584 -0.141 0.000 1.175 34 A CA 1.614 53.495 52.037 -0.260 0.000 0.627 34 A CB -0.229 18.503 19.000 -0.447 0.000 0.815 34 A HN 0.325 nan 8.150 nan 0.000 0.443 35 K N -0.276 120.058 120.400 -0.109 0.000 2.116 35 K HA 0.123 4.443 4.320 0.000 0.000 0.203 35 K C 1.766 178.335 176.600 -0.051 0.000 1.052 35 K CA 0.784 57.033 56.287 -0.063 0.000 0.952 35 K CB -0.521 31.953 32.500 -0.044 0.000 0.729 35 K HN 0.567 nan 8.250 nan 0.000 0.446 36 I N 1.490 122.025 120.570 -0.057 0.000 2.142 36 I HA -0.292 3.878 4.170 0.000 0.000 0.240 36 I C 2.404 178.497 176.117 -0.041 0.000 1.078 36 I CA 1.952 63.225 61.300 -0.044 0.000 1.343 36 I CB -0.469 37.504 38.000 -0.045 0.000 1.046 36 I HN 0.250 nan 8.210 nan 0.000 0.405 37 T N -2.032 112.491 114.554 -0.052 0.000 2.896 37 T HA 0.010 4.361 4.350 0.000 0.000 0.263 37 T C 2.008 176.686 174.700 -0.036 0.000 1.050 37 T CA 0.799 62.873 62.100 -0.042 0.000 1.140 37 T CB -0.980 67.860 68.868 -0.046 0.000 0.877 37 T HN 0.397 nan 8.240 nan 0.000 0.457 38 G N 1.493 110.267 108.800 -0.043 0.000 2.418 38 G HA2 -0.067 3.894 3.960 0.000 0.000 0.217 38 G HA3 -0.067 3.894 3.960 0.000 0.000 0.217 38 G C 1.416 176.303 174.900 -0.023 0.000 1.158 38 G CA 0.668 45.749 45.100 -0.032 0.000 0.771 38 G HN 0.406 nan 8.290 nan 0.000 0.545 39 L N 1.335 122.543 121.223 -0.025 0.000 2.093 39 L HA 0.154 4.495 4.340 0.000 0.000 0.208 39 L C 2.980 179.840 176.870 -0.015 0.000 1.085 39 L CA 1.718 56.547 54.840 -0.018 0.000 0.755 39 L CB -0.853 41.195 42.059 -0.018 0.000 0.904 39 L HN 0.232 nan 8.230 nan 0.000 0.435 40 G N -0.079 108.711 108.800 -0.017 0.000 2.404 40 G HA2 -0.241 3.720 3.960 0.000 0.000 0.215 40 G HA3 -0.241 3.720 3.960 0.000 0.000 0.215 40 G C 1.587 176.480 174.900 -0.011 0.000 1.174 40 G CA 0.993 46.084 45.100 -0.014 0.000 0.780 40 G HN 0.560 nan 8.290 nan 0.000 0.537 41 I N -1.345 119.218 120.570 -0.012 0.000 2.315 41 I HA 0.077 4.248 4.170 0.000 0.000 0.248 41 I C 2.474 178.587 176.117 -0.007 0.000 1.117 41 I CA 0.995 62.290 61.300 -0.009 0.000 1.404 41 I CB -0.176 37.819 38.000 -0.008 0.000 1.071 41 I HN 0.120 nan 8.210 nan 0.000 0.419 42 I N -0.044 120.521 120.570 -0.008 0.000 2.546 42 I HA -0.179 3.991 4.170 0.000 0.000 0.255 42 I C 2.096 178.210 176.117 -0.005 0.000 1.163 42 I CA 0.907 62.204 61.300 -0.006 0.000 1.457 42 I CB 0.177 38.173 38.000 -0.007 0.000 1.092 42 I HN 0.247 nan 8.210 nan 0.000 0.434 43 L N 0.787 122.007 121.223 -0.006 0.000 2.056 43 L HA -0.097 4.244 4.340 0.000 0.000 0.202 43 L C 2.355 179.222 176.870 -0.005 0.000 1.086 43 L CA 1.816 56.652 54.840 -0.006 0.000 0.758 43 L CB -1.077 40.978 42.059 -0.007 0.000 0.912 43 L HN 0.219 nan 8.230 nan 0.000 0.446 44 I N -2.895 117.672 120.570 -0.005 0.000 2.399 44 I HA -0.161 4.009 4.170 0.000 0.000 0.254 44 I C 2.110 178.225 176.117 -0.003 0.000 1.146 44 I CA 1.679 62.976 61.300 -0.004 0.000 1.412 44 I CB -1.346 36.651 38.000 -0.004 0.000 1.076 44 I HN 0.265 nan 8.210 nan 0.000 0.432 45 G N 1.645 110.444 108.800 -0.003 0.000 2.396 45 G HA2 -0.028 3.933 3.960 0.000 0.000 0.214 45 G HA3 -0.028 3.933 3.960 0.000 0.000 0.214 45 G C 1.725 176.624 174.900 -0.001 0.000 1.166 45 G CA 0.255 45.354 45.100 -0.002 0.000 0.793 45 G HN 0.365 nan 8.290 nan 0.000 0.533 46 L N 0.427 121.649 121.223 -0.002 0.000 2.083 46 L HA -0.043 4.297 4.340 0.000 0.000 0.209 46 L C 2.718 179.587 176.870 -0.001 0.000 1.083 46 L CA 1.127 55.966 54.840 -0.002 0.000 0.752 46 L CB -0.206 41.852 42.059 -0.002 0.000 0.899 46 L HN 0.411 nan 8.230 nan 0.000 0.433 47 I N -1.376 119.193 120.570 -0.002 0.000 2.315 47 I HA -0.081 4.089 4.170 0.000 0.000 0.248 47 I C 2.180 178.296 176.117 -0.001 0.000 1.117 47 I CA 1.843 63.142 61.300 -0.002 0.000 1.404 47 I CB -0.850 37.149 38.000 -0.002 0.000 1.071 47 I HN 0.035 nan 8.210 nan 0.000 0.419 48 G N 0.481 109.280 108.800 -0.001 0.000 2.443 48 G HA2 -0.232 3.729 3.960 0.000 0.000 0.219 48 G HA3 -0.232 3.729 3.960 0.000 0.000 0.219 48 G C 1.709 176.608 174.900 -0.000 0.000 1.131 48 G CA 0.908 46.008 45.100 -0.001 0.000 0.775 48 G HN 0.510 nan 8.290 nan 0.000 0.547 49 M N -0.283 119.317 119.600 -0.000 0.000 2.236 49 M HA 0.218 4.699 4.480 0.000 0.000 0.266 49 M C 2.306 178.606 176.300 -0.000 0.000 1.070 49 M CA 0.849 56.149 55.300 -0.000 0.000 1.137 49 M CB -0.038 32.562 32.600 0.000 0.000 1.378 49 M HN 0.176 nan 8.290 nan 0.000 0.426 50 L N 0.262 121.485 121.223 -0.000 0.000 2.141 50 L HA -0.213 4.128 4.340 0.000 0.000 0.209 50 L C 2.149 179.019 176.870 -0.000 0.000 1.094 50 L CA 0.544 55.384 54.840 -0.000 0.000 0.763 50 L CB -0.463 41.596 42.059 -0.001 0.000 0.908 50 L HN 0.347 nan 8.230 nan 0.000 0.437 51 I N -1.015 119.555 120.570 -0.000 0.000 2.333 51 I HA -0.156 4.014 4.170 0.000 0.000 0.246 51 I C 2.591 178.708 176.117 -0.000 0.000 1.106 51 I CA 1.115 62.415 61.300 -0.000 0.000 1.411 51 I CB -1.212 36.788 38.000 -0.000 0.000 1.082 51 I HN 0.273 nan 8.210 nan 0.000 0.420 52 R N 0.961 121.461 120.500 0.000 0.000 2.096 52 R HA -0.070 4.270 4.340 0.000 0.000 0.235 52 R C 2.287 178.587 176.300 0.000 0.000 1.127 52 R CA 1.203 57.303 56.100 0.000 0.000 0.968 52 R CB -0.178 30.122 30.300 0.000 0.000 0.861 52 R HN 0.325 nan 8.270 nan 0.000 0.440 53 I N -0.141 120.429 120.570 0.000 0.000 2.286 53 I HA -0.226 3.944 4.170 0.000 0.000 0.245 53 I C 2.307 178.425 176.117 0.000 0.000 1.104 53 I CA 0.768 62.069 61.300 0.000 0.000 1.397 53 I CB -0.142 37.858 38.000 0.000 0.000 1.072 53 I HN -0.070 nan 8.210 nan 0.000 0.417 54 V N 0.961 120.875 119.914 0.000 0.000 2.358 54 V HA -0.199 3.921 4.120 0.000 0.000 0.246 54 V C 2.548 178.642 176.094 0.000 0.000 1.047 54 V CA 2.211 64.511 62.300 0.000 0.000 1.035 54 V CB -1.232 30.591 31.823 -0.000 0.000 0.658 54 V HN 0.568 nan 8.190 nan 0.000 0.452 55 G N 0.846 109.646 108.800 0.000 0.000 2.418 55 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 55 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 55 G C 1.495 176.395 174.900 0.000 0.000 1.158 55 G CA 1.253 46.353 45.100 0.000 0.000 0.771 55 G HN 0.680 nan 8.290 nan 0.000 0.545 56 I N -1.635 118.935 120.570 0.000 0.000 2.439 56 I HA 0.151 4.322 4.170 0.000 0.000 0.251 56 I C 2.274 178.391 176.117 0.001 0.000 1.139 56 I CA 0.810 62.111 61.300 0.001 0.000 1.438 56 I CB -0.305 37.696 38.000 0.001 0.000 1.085 56 I HN -0.005 nan 8.210 nan 0.000 0.427 57 L N 1.145 122.368 121.223 0.000 0.000 2.027 57 L HA -0.035 4.305 4.340 0.000 0.000 0.206 57 L C 2.919 179.789 176.870 0.000 0.000 1.074 57 L CA 2.276 57.116 54.840 0.000 0.000 0.745 57 L CB -0.905 41.154 42.059 0.000 0.000 0.898 57 L HN 0.435 nan 8.230 nan 0.000 0.433 58 I N -1.261 119.309 120.570 0.000 0.000 2.202 58 I HA 0.006 4.176 4.170 0.000 0.000 0.242 58 I C 1.876 177.993 176.117 0.000 0.000 1.091 58 I CA 1.908 63.208 61.300 0.000 0.000 1.368 58 I CB -1.685 36.315 38.000 0.000 0.000 1.058 58 I HN 0.129 nan 8.210 nan 0.000 0.410 59 L N 0.739 121.962 121.223 0.000 0.000 2.796 59 L HA 0.793 5.133 4.340 0.000 0.000 0.235 59 L C 0.832 177.703 176.870 0.000 0.000 1.344 59 L CA 0.672 55.512 54.840 0.000 0.000 1.245 59 L CB -1.518 40.542 42.059 0.000 0.000 1.556 59 L HN 1.483 nan 8.230 nan 0.000 0.423 60 G N -1.555 107.245 108.800 0.000 0.000 2.492 60 G HA2 0.661 4.621 3.960 0.000 0.000 0.065 60 G HA3 0.661 4.621 3.960 0.000 0.000 0.065 60 G C 0.245 175.145 174.900 0.000 0.000 0.956 60 G CA 0.458 45.558 45.100 0.001 0.000 1.223 60 G HN 2.089 nan 8.290 nan 0.000 0.511 61 G N 0.000 108.800 108.800 0.001 0.000 5.446 61 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 61 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 61 G CA 0.000 45.100 45.100 0.000 0.000 0.502 61 G HN 0.000 nan 8.290 nan 0.000 0.925