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 2ept_1_A DATA FIRST_RESID 67 DATA SEQUENCE GSSGSSGQRV YECQECGKSF RQKGSLTLHE RIHTGSGPSS G 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 67 G C 0.000 174.902 174.900 0.003 0.000 0.946 67 G CA 0.000 45.102 45.100 0.003 0.000 0.502 68 S N 0.026 115.727 115.700 0.003 0.000 2.341 68 S HA 0.018 4.489 4.470 0.003 0.000 0.216 68 S C 0.744 175.345 174.600 0.003 0.000 1.034 68 S CA 0.900 59.102 58.200 0.003 0.000 0.964 68 S CB 0.190 63.391 63.200 0.002 0.000 0.882 68 S HN -0.213 8.098 8.310 0.003 0.000 0.469 69 S N 1.219 116.921 115.700 0.003 0.000 2.921 69 S HA 0.104 4.575 4.470 0.003 0.000 0.244 69 S C -0.932 173.670 174.600 0.003 0.000 1.291 69 S CA -0.734 57.468 58.200 0.003 0.000 1.010 69 S CB -0.778 62.423 63.200 0.002 0.000 1.255 69 S HN -0.147 8.165 8.310 0.002 0.000 0.492 70 G N 3.134 111.936 108.800 0.004 0.000 2.352 70 G HA2 -0.150 3.812 3.960 0.004 0.000 0.283 70 G HA3 -0.150 3.813 3.960 0.004 0.000 0.283 70 G C -2.279 172.624 174.900 0.005 0.000 1.308 70 G CA -0.340 44.762 45.100 0.004 0.000 0.892 70 G HN -0.325 7.968 8.290 0.004 0.000 0.504 71 S N 0.125 115.829 115.700 0.006 0.000 2.480 71 S HA 0.163 4.637 4.470 0.007 0.000 0.286 71 S C -0.465 174.140 174.600 0.008 0.000 1.180 71 S CA -0.141 58.064 58.200 0.008 0.000 1.075 71 S CB 1.032 64.238 63.200 0.009 0.000 0.996 71 S HN 0.051 8.365 8.310 0.006 0.000 0.487 72 S N 3.868 119.572 115.700 0.008 0.000 2.554 72 S HA 0.116 4.590 4.470 0.007 0.000 0.278 72 S C 0.258 174.864 174.600 0.010 0.000 1.242 72 S CA 0.236 58.441 58.200 0.008 0.000 1.051 72 S CB 0.681 63.885 63.200 0.006 0.000 0.986 72 S HN 0.153 8.468 8.310 0.008 0.000 0.502 73 G N 3.238 112.044 108.800 0.010 0.000 2.655 73 G HA2 -0.099 3.868 3.960 0.011 0.000 0.680 73 G HA3 -0.099 3.869 3.960 0.013 0.000 0.680 73 G C -2.236 172.673 174.900 0.016 0.000 1.302 73 G CA -0.725 44.383 45.100 0.012 0.000 0.872 73 G HN -0.190 8.105 8.290 0.009 0.000 0.540 74 Q N -1.897 117.915 119.800 0.020 0.000 2.666 74 Q HA 0.022 4.379 4.340 0.029 0.000 0.276 74 Q C -2.435 173.586 176.000 0.035 0.000 0.952 74 Q CA -0.716 55.103 55.803 0.027 0.000 0.850 74 Q CB 1.640 30.392 28.738 0.023 0.000 1.512 74 Q HN 0.055 8.337 8.270 0.019 0.000 0.395 75 R N 1.883 122.414 120.500 0.052 0.000 2.604 75 R HA 0.449 4.822 4.340 0.054 0.000 0.281 75 R C -1.390 174.976 176.300 0.110 0.000 1.020 75 R CA -0.330 55.812 56.100 0.070 0.000 0.899 75 R CB 1.167 31.511 30.300 0.073 0.000 1.205 75 R HN 0.217 8.519 8.270 0.053 0.000 0.450 76 V N -1.291 118.697 119.914 0.124 0.000 2.876 76 V HA 0.350 4.599 4.120 0.215 0.000 0.312 76 V C -0.863 175.390 176.094 0.265 0.000 1.085 76 V CA -1.570 60.840 62.300 0.185 0.000 0.945 76 V CB 1.710 33.601 31.823 0.112 0.000 1.017 76 V HN 0.043 8.287 8.190 0.091 0.000 0.428 77 Y N 3.378 123.731 120.300 0.089 0.000 2.532 77 Y HA -0.071 4.536 4.550 0.095 0.000 0.337 77 Y C -0.953 175.068 175.900 0.202 0.000 1.274 77 Y CA -0.821 57.354 58.100 0.126 0.000 1.817 77 Y CB -1.802 36.732 38.460 0.124 0.000 1.769 77 Y HN 0.680 9.245 8.280 0.475 0.000 0.447 78 E N 2.040 122.356 120.200 0.194 0.000 2.197 78 E HA 0.105 4.745 4.350 0.187 -0.178 0.281 78 E C -0.939 175.760 176.600 0.166 0.000 0.995 78 E CA -1.465 55.029 56.400 0.157 0.000 0.808 78 E CB 1.728 31.465 29.700 0.061 0.000 1.093 78 E HN -0.397 7.998 8.360 0.109 0.030 0.394 79 C N 6.917 126.368 119.300 0.250 0.000 2.633 79 C HA -0.086 4.533 4.460 0.266 0.000 0.415 79 C C 0.681 175.759 174.990 0.147 0.000 1.393 79 C CA 1.010 60.190 59.018 0.269 0.000 1.700 79 C CB 0.824 28.813 27.740 0.414 0.000 2.541 79 C HN 0.487 8.767 8.230 0.271 0.113 0.603 80 Q N 5.473 125.333 119.800 0.101 0.000 2.217 80 Q HA 0.046 4.408 4.340 0.037 0.000 0.226 80 Q C -0.694 175.314 176.000 0.013 0.000 0.875 80 Q CA 1.041 56.869 55.803 0.041 0.000 0.974 80 Q CB -0.186 28.559 28.738 0.012 0.000 1.079 80 Q HN 0.523 8.859 8.270 0.110 0.000 0.463 81 E N -1.271 118.941 120.200 0.020 0.000 2.444 81 E HA 0.028 4.316 4.350 -0.104 0.000 0.203 81 E C -0.114 176.449 176.600 -0.061 0.000 0.847 81 E CA 1.108 57.442 56.400 -0.110 0.000 1.142 81 E CB 1.240 30.701 29.700 -0.398 0.000 1.125 81 E HN 0.163 8.486 8.360 0.104 0.099 0.521 82 C N -3.746 115.609 119.300 0.092 0.000 3.123 82 C HA 0.465 4.969 4.460 0.073 0.000 0.399 82 C C -0.059 174.997 174.990 0.110 0.000 1.320 82 C CA -0.471 58.633 59.018 0.143 0.000 1.949 82 C CB 2.162 30.099 27.740 0.328 0.000 2.692 82 C HN -0.281 8.073 8.230 0.207 0.000 0.623 83 G N 1.705 110.574 108.800 0.114 0.000 2.858 83 G HA2 -0.304 3.824 3.960 0.041 0.000 0.272 83 G HA3 -0.304 3.671 3.960 0.026 0.000 0.272 83 G C -1.574 173.317 174.900 -0.015 0.000 1.003 83 G CA -0.209 44.917 45.100 0.044 0.000 1.241 83 G HN -0.182 8.210 8.290 0.170 0.000 0.569 84 K N 2.088 122.452 120.400 -0.060 0.000 2.581 84 K HA 0.216 4.359 4.320 -0.295 0.000 0.249 84 K C -0.999 175.301 176.600 -0.500 0.000 0.966 84 K CA -1.046 55.046 56.287 -0.324 0.000 0.811 84 K CB 3.546 35.767 32.500 -0.465 0.000 1.223 84 K HN -0.545 7.722 8.250 0.028 0.000 0.438 85 S N 4.286 119.681 115.700 -0.509 0.000 2.537 85 S HA 0.050 4.431 4.470 -0.148 0.000 0.275 85 S C -0.774 173.439 174.600 -0.645 0.000 1.272 85 S CA 0.281 58.263 58.200 -0.364 0.000 1.050 85 S CB 0.667 63.760 63.200 -0.178 0.000 0.961 85 S HN 0.396 8.454 8.310 -0.420 0.000 0.496 86 F N 3.331 123.291 119.950 0.018 0.000 2.539 86 F HA 0.203 4.722 4.527 -0.014 0.000 0.328 86 F C -0.252 175.555 175.800 0.011 0.000 1.148 86 F CA -0.758 57.248 58.000 0.010 0.000 0.940 86 F CB 2.180 41.195 39.000 0.025 0.000 1.194 86 F HN -0.253 8.147 8.300 0.167 0.000 0.438 87 R N 3.543 124.120 120.500 0.128 0.000 2.091 87 R HA -0.299 4.070 4.340 0.050 0.000 0.238 87 R C -0.268 176.051 176.300 0.033 0.000 1.136 87 R CA 2.049 58.186 56.100 0.061 0.000 0.959 87 R CB 0.201 30.520 30.300 0.032 0.000 0.856 87 R HN 0.365 8.697 8.270 0.103 0.000 0.437 88 Q N -2.131 117.693 119.800 0.040 0.000 2.227 88 Q HA 0.100 4.387 4.340 -0.088 0.000 0.245 88 Q C 0.496 176.412 176.000 -0.139 0.000 0.926 88 Q CA -0.765 55.008 55.803 -0.051 0.000 0.895 88 Q CB 1.155 29.874 28.738 -0.031 0.000 1.230 88 Q HN -0.093 8.236 8.270 0.099 0.000 0.450 89 K N 2.639 122.841 120.400 -0.330 0.000 2.025 89 K HA -0.251 3.447 4.320 -1.036 0.000 0.207 89 K C 2.383 178.842 176.600 -0.234 0.000 1.049 89 K CA 3.391 59.303 56.287 -0.626 0.000 0.933 89 K CB -0.341 31.704 32.500 -0.757 0.000 0.714 89 K HN 0.464 8.546 8.250 -0.281 0.000 0.438 90 G N -1.329 107.380 108.800 -0.151 0.000 2.432 90 G HA2 -0.147 3.774 3.960 -0.064 0.000 0.219 90 G HA3 -0.147 3.768 3.960 -0.075 0.000 0.219 90 G C 1.501 176.332 174.900 -0.115 0.000 1.135 90 G CA 1.923 46.968 45.100 -0.091 0.000 0.767 90 G HN 0.153 8.348 8.290 -0.158 0.000 0.550 91 S N 1.462 117.085 115.700 -0.127 0.000 2.374 91 S HA -0.222 4.169 4.470 -0.131 0.000 0.227 91 S C 1.885 176.122 174.600 -0.606 0.000 1.037 91 S CA 3.528 61.607 58.200 -0.201 0.000 1.024 91 S CB -0.353 62.856 63.200 0.015 0.000 0.861 91 S HN 0.147 8.381 8.310 -0.094 0.020 0.456 92 L N 1.081 121.940 121.223 -0.608 0.000 2.072 92 L HA -0.126 3.250 4.340 -1.606 0.000 0.205 92 L C 1.177 177.900 176.870 -0.246 0.000 1.079 92 L CA 2.594 57.015 54.840 -0.698 0.000 0.752 92 L CB -0.250 41.759 42.059 -0.084 0.000 0.906 92 L HN -0.676 7.382 8.230 -0.279 0.005 0.436 93 T N 1.166 115.662 114.554 -0.097 0.000 2.720 93 T HA -0.391 4.150 4.350 0.002 -0.190 0.268 93 T C 1.526 176.185 174.700 -0.068 0.000 1.037 93 T CA 4.589 66.668 62.100 -0.034 0.000 1.144 93 T CB -0.053 68.814 68.868 -0.002 0.000 0.864 93 T HN -0.701 7.422 8.240 -0.073 0.074 0.444 94 L N -2.457 118.704 121.223 -0.104 0.000 2.217 94 L HA -0.182 4.119 4.340 -0.066 0.000 0.211 94 L C 2.057 178.869 176.870 -0.098 0.000 1.107 94 L CA 1.998 56.786 54.840 -0.086 0.000 0.783 94 L CB 0.141 42.156 42.059 -0.073 0.000 0.919 94 L HN -0.128 8.012 8.230 -0.135 0.009 0.442 95 H N 0.594 119.507 119.070 -0.262 0.000 2.462 95 H HA -0.208 4.234 4.556 -0.189 0.000 0.292 95 H C 1.957 177.156 175.328 -0.216 0.000 1.049 95 H CA 3.151 59.046 56.048 -0.256 0.000 1.334 95 H CB 0.113 29.636 29.762 -0.398 0.000 1.404 95 H HN -0.501 7.529 8.280 -0.182 0.141 0.544 96 E N -1.461 118.632 120.200 -0.177 0.000 2.267 96 E HA -0.320 3.985 4.350 -0.074 0.000 0.197 96 E C 2.037 178.551 176.600 -0.143 0.000 0.998 96 E CA 2.285 58.617 56.400 -0.112 0.000 0.830 96 E CB -0.607 29.093 29.700 -0.001 0.000 0.751 96 E HN -0.396 7.787 8.360 -0.087 0.125 0.491 97 R N -1.371 119.031 120.500 -0.164 0.000 2.097 97 R HA -0.393 3.903 4.340 -0.073 0.000 0.236 97 R C 2.103 178.318 176.300 -0.141 0.000 1.135 97 R CA 3.325 59.354 56.100 -0.119 0.000 0.934 97 R CB -0.020 30.219 30.300 -0.101 0.000 0.846 97 R HN -0.691 7.318 8.270 -0.164 0.162 0.431 98 I N -8.162 112.253 120.570 -0.257 0.000 2.700 98 I HA -0.251 3.844 4.170 -0.125 0.000 0.261 98 I C -0.284 175.749 176.117 -0.140 0.000 1.219 98 I CA 1.533 62.694 61.300 -0.232 0.000 1.463 98 I CB -0.189 37.614 38.000 -0.329 0.000 1.092 98 I HN -0.843 7.160 8.210 -0.345 0.000 0.452 99 H N 2.487 121.456 119.070 -0.168 0.000 2.908 99 H HA 0.280 4.787 4.556 -0.082 0.000 0.269 99 H C -0.562 174.728 175.328 -0.064 0.000 1.303 99 H CA -1.338 54.646 56.048 -0.106 0.000 1.341 99 H CB -1.132 28.566 29.762 -0.107 0.000 1.519 99 H HN -0.694 7.237 8.280 -0.273 0.185 0.505 100 T N 7.396 121.996 114.554 0.076 0.000 3.250 100 T HA 0.166 4.533 4.350 0.028 0.000 0.391 100 T C -0.516 174.195 174.700 0.019 0.000 1.502 100 T CA 0.123 62.242 62.100 0.032 0.000 1.320 100 T CB -0.374 68.502 68.868 0.014 0.000 1.102 100 T HN -0.217 8.074 8.240 0.086 0.000 0.610 101 G N 3.641 112.446 108.800 0.008 0.000 4.579 101 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.237 101 G HA3 -0.007 3.948 3.960 -0.009 0.000 0.237 101 G C -0.891 173.999 174.900 -0.016 0.000 2.441 101 G CA 0.478 45.575 45.100 -0.006 0.000 0.613 101 G HN -0.162 8.135 8.290 0.011 0.000 0.284 102 S N 2.130 117.824 115.700 -0.010 0.000 2.642 102 S HA 0.399 4.857 4.470 -0.020 0.000 0.309 102 S C -0.445 174.148 174.600 -0.011 0.000 1.125 102 S CA -0.179 58.014 58.200 -0.013 0.000 1.055 102 S CB -0.515 62.680 63.200 -0.008 0.000 1.157 102 S HN 0.066 8.373 8.310 -0.004 0.000 0.513 103 G N 4.176 112.968 108.800 -0.014 0.000 2.353 103 G HA2 -0.091 3.863 3.960 -0.011 0.000 0.308 103 G HA3 -0.091 3.864 3.960 -0.009 0.000 0.308 103 G C -3.321 171.572 174.900 -0.011 0.000 1.418 103 G CA -0.587 44.507 45.100 -0.011 0.000 0.966 103 G HN -0.493 7.786 8.290 -0.018 0.000 0.638 104 P HA 0.275 4.689 4.420 -0.010 0.000 0.272 104 P C -1.552 175.744 177.300 -0.007 0.000 1.240 104 P CA -0.582 62.513 63.100 -0.009 0.000 0.791 104 P CB 0.812 32.507 31.700 -0.007 0.000 0.978 105 S N -1.126 114.570 115.700 -0.007 0.000 2.741 105 S HA -0.000 4.467 4.470 -0.004 0.000 0.245 105 S C 0.449 175.046 174.600 -0.004 0.000 1.083 105 S CA 0.842 59.039 58.200 -0.005 0.000 0.873 105 S CB 0.343 63.540 63.200 -0.005 0.000 0.814 105 S HN -0.077 8.229 8.310 -0.007 0.000 0.476 106 S N 3.822 119.519 115.700 -0.004 0.000 3.548 106 S HA 0.203 4.672 4.470 -0.003 0.000 0.195 106 S C -0.575 174.023 174.600 -0.003 0.000 1.432 106 S CA -0.427 57.771 58.200 -0.003 0.000 1.087 106 S CB -1.765 61.433 63.200 -0.003 0.000 1.337 106 S HN 0.016 8.323 8.310 -0.005 0.000 0.505 107 G N 0.000 108.798 108.800 -0.003 0.000 0.000 107 G HA2 0.000 nan 3.960 nan 0.000 0.000 107 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 107 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 107 G HN 0.000 8.227 8.290 -0.003 0.061 0.000