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 1y74_11_D DATA FIRST_RESID 83 DATA SEQUENCE AVQRAKEVLE EISCYPENND AKELKRILTQ PHFMALLQTH DVVAHEVYSD 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 83 A HA 0.000 4.328 4.320 0.014 0.000 0.244 83 A C 0.000 177.546 177.584 -0.063 0.000 1.274 83 A CA 0.000 52.057 52.037 0.033 0.000 0.836 83 A CB 0.000 19.013 19.000 0.021 0.000 0.831 84 V N 1.645 121.540 119.914 -0.032 0.000 2.323 84 V HA -0.467 3.587 4.120 -0.109 0.000 0.244 84 V C 0.914 176.978 176.094 -0.050 0.000 1.041 84 V CA 4.769 67.033 62.300 -0.059 0.000 1.025 84 V CB 0.139 31.945 31.823 -0.028 0.000 0.656 84 V HN -0.267 7.931 8.190 0.013 0.000 0.451 85 Q N -0.063 119.724 119.800 -0.021 0.000 2.084 85 Q HA -0.304 4.025 4.340 -0.019 0.000 0.202 85 Q C 2.129 178.112 176.000 -0.028 0.000 0.978 85 Q CA 4.063 59.856 55.803 -0.017 0.000 0.844 85 Q CB -0.207 28.532 28.738 0.001 0.000 0.898 85 Q HN 0.261 8.529 8.270 -0.004 0.000 0.426 86 R N -1.962 118.520 120.500 -0.031 0.000 2.073 86 R HA -0.298 4.024 4.340 -0.029 0.000 0.234 86 R C 2.051 178.309 176.300 -0.070 0.000 1.134 86 R CA 3.037 59.112 56.100 -0.041 0.000 0.952 86 R CB -0.542 29.738 30.300 -0.034 0.000 0.850 86 R HN 0.306 8.563 8.270 -0.021 0.000 0.433 87 A N -0.834 121.923 122.820 -0.105 0.000 1.902 87 A HA -0.236 3.998 4.320 -0.144 0.000 0.217 87 A C 2.035 179.561 177.584 -0.096 0.000 1.181 87 A CA 3.033 54.986 52.037 -0.140 0.000 0.623 87 A CB -0.880 17.985 19.000 -0.224 0.000 0.818 87 A HN -0.292 7.793 8.150 -0.108 0.000 0.443 88 K N -1.404 118.953 120.400 -0.072 0.000 2.009 88 K HA -0.414 3.878 4.320 -0.046 0.000 0.210 88 K C 2.214 178.791 176.600 -0.038 0.000 1.049 88 K CA 3.857 60.116 56.287 -0.047 0.000 0.929 88 K CB -0.132 32.348 32.500 -0.033 0.000 0.714 88 K HN 0.064 8.092 8.250 -0.073 0.179 0.440 89 E N -0.493 119.686 120.200 -0.035 0.000 2.097 89 E HA -0.260 4.286 4.350 -0.019 -0.207 0.196 89 E C 2.719 179.296 176.600 -0.039 0.000 1.000 89 E CA 2.806 59.189 56.400 -0.028 0.000 0.804 89 E CB -0.248 29.437 29.700 -0.025 0.000 0.740 89 E HN -0.008 8.219 8.360 -0.036 0.111 0.454 90 V N -0.293 119.588 119.914 -0.055 0.000 2.343 90 V HA -0.497 3.577 4.120 -0.077 0.000 0.247 90 V C 1.775 177.831 176.094 -0.063 0.000 1.051 90 V CA 4.036 66.294 62.300 -0.070 0.000 1.036 90 V CB -0.163 31.612 31.823 -0.080 0.000 0.654 90 V HN -0.280 7.780 8.190 -0.059 0.095 0.451 91 L N -1.127 120.067 121.223 -0.049 0.000 2.043 91 L HA -0.483 3.838 4.340 -0.032 0.000 0.212 91 L C 2.693 179.554 176.870 -0.015 0.000 1.075 91 L CA 3.188 58.009 54.840 -0.031 0.000 0.752 91 L CB -1.171 40.874 42.059 -0.023 0.000 0.891 91 L HN -0.233 7.877 8.230 -0.052 0.089 0.432 92 E N -1.681 118.512 120.200 -0.011 0.000 2.077 92 E HA -0.421 3.940 4.350 0.018 0.000 0.193 92 E C 2.586 179.200 176.600 0.024 0.000 0.989 92 E CA 3.811 60.217 56.400 0.009 0.000 0.800 92 E CB -0.513 29.192 29.700 0.008 0.000 0.746 92 E HN -0.350 7.995 8.360 -0.019 0.003 0.452 93 E N -0.672 119.519 120.200 -0.015 0.000 2.015 93 E HA -0.232 4.146 4.350 0.046 0.000 0.191 93 E C 2.889 179.423 176.600 -0.109 0.000 0.991 93 E CA 3.195 59.564 56.400 -0.051 0.000 0.802 93 E CB 0.043 29.659 29.700 -0.141 0.000 0.759 93 E HN -0.734 7.529 8.360 -0.034 0.077 0.447 94 I N -4.409 116.077 120.570 -0.140 0.000 2.454 94 I HA -0.284 3.737 4.170 -0.249 0.000 0.254 94 I C 2.182 178.328 176.117 0.047 0.000 1.156 94 I CA 3.222 64.456 61.300 -0.111 0.000 1.433 94 I CB -0.262 37.686 38.000 -0.086 0.000 1.082 94 I HN 0.316 8.454 8.210 -0.119 0.000 0.432 95 S N 2.221 117.953 115.700 0.053 0.000 2.383 95 S HA -0.206 4.299 4.470 0.059 0.000 0.227 95 S C 0.956 175.627 174.600 0.120 0.000 1.026 95 S CA 3.552 61.795 58.200 0.071 0.000 0.981 95 S CB -0.229 62.998 63.200 0.044 0.000 0.818 95 S HN 0.332 8.433 8.310 0.023 0.222 0.472 96 C N -1.194 118.221 119.300 0.190 0.000 2.539 96 C HA -0.107 4.413 4.460 0.099 0.000 0.271 96 C C -0.492 174.629 174.990 0.218 0.000 1.412 96 C CA 0.280 59.414 59.018 0.195 0.000 1.729 96 C CB -0.234 27.631 27.740 0.207 0.000 1.739 96 C HN -0.508 7.740 8.230 0.189 0.095 0.570 97 Y N 0.169 120.469 120.300 0.001 0.000 2.721 97 Y HA 0.274 4.824 4.550 0.001 0.000 0.328 97 Y C -1.786 174.115 175.900 0.002 0.000 1.003 97 Y CA -3.372 54.728 58.100 0.001 0.000 1.275 97 Y CB 0.128 38.589 38.460 0.001 0.000 1.097 97 Y HN -0.595 7.719 8.280 0.410 0.212 0.514 98 P HA 0.138 4.595 4.420 0.062 0.000 0.249 98 P C -1.554 175.772 177.300 0.042 0.000 1.544 98 P CA 0.117 63.248 63.100 0.052 0.000 0.932 98 P CB -0.235 31.477 31.700 0.020 0.000 1.524 99 E N -3.475 116.764 120.200 0.065 0.000 2.434 99 E HA -0.036 4.333 4.350 0.031 0.000 0.207 99 E C -0.763 175.874 176.600 0.063 0.000 0.929 99 E CA -0.428 56.003 56.400 0.051 0.000 1.001 99 E CB 0.365 30.089 29.700 0.039 0.000 1.016 99 E HN 0.200 8.512 8.360 0.110 0.114 0.502 100 N N 1.013 119.765 118.700 0.087 0.000 2.425 100 N HA 0.149 4.920 4.740 0.052 0.000 0.268 100 N C -0.346 175.191 175.510 0.046 0.000 0.991 100 N CA -0.850 52.239 53.050 0.065 0.000 0.931 100 N CB 0.633 39.161 38.487 0.069 0.000 1.130 100 N HN -0.812 7.640 8.380 0.120 0.000 0.493 101 N N 3.327 122.047 118.700 0.032 0.000 2.331 101 N HA -0.238 4.518 4.740 0.026 0.000 0.180 101 N C 0.267 175.790 175.510 0.020 0.000 1.019 101 N CA 3.076 56.141 53.050 0.025 0.000 0.881 101 N CB 0.125 38.623 38.487 0.019 0.000 0.972 101 N HN 0.661 9.059 8.380 0.030 0.000 0.435 102 D N -0.378 120.033 120.400 0.018 0.000 2.183 102 D HA -0.044 4.815 4.640 0.013 -0.211 0.203 102 D C 1.899 178.204 176.300 0.010 0.000 0.969 102 D CA 2.727 56.734 54.000 0.013 0.000 0.842 102 D CB -0.773 40.032 40.800 0.009 0.000 0.957 102 D HN 0.381 8.733 8.370 0.021 0.030 0.484 103 A N 0.241 123.067 122.820 0.010 0.000 1.877 103 A HA -0.232 4.078 4.320 -0.017 0.000 0.216 103 A C 2.111 179.701 177.584 0.010 0.000 1.186 103 A CA 2.979 55.016 52.037 0.000 0.000 0.620 103 A CB -0.490 18.514 19.000 0.006 0.000 0.822 103 A HN 0.089 8.130 8.150 0.018 0.119 0.443 104 K N -1.364 119.049 120.400 0.021 0.000 1.991 104 K HA -0.397 3.937 4.320 0.023 0.000 0.212 104 K C 2.620 179.231 176.600 0.019 0.000 1.049 104 K CA 3.912 60.212 56.287 0.022 0.000 0.932 104 K CB -0.195 32.319 32.500 0.024 0.000 0.717 104 K HN -0.585 7.680 8.250 0.025 0.000 0.441 105 E N -0.827 119.384 120.200 0.019 0.000 2.160 105 E HA -0.357 4.005 4.350 0.020 0.000 0.195 105 E C 2.672 179.289 176.600 0.027 0.000 0.991 105 E CA 2.674 59.086 56.400 0.020 0.000 0.810 105 E CB -0.172 29.538 29.700 0.017 0.000 0.742 105 E HN -0.618 7.753 8.360 0.018 0.000 0.466 106 L N 0.129 121.365 121.223 0.022 0.000 2.109 106 L HA -0.214 4.152 4.340 0.045 0.000 0.207 106 L C 1.159 178.041 176.870 0.020 0.000 1.086 106 L CA 2.446 57.302 54.840 0.025 0.000 0.760 106 L CB -0.404 41.660 42.059 0.007 0.000 0.910 106 L HN 0.067 8.090 8.230 0.016 0.217 0.437 107 K N -1.118 119.289 120.400 0.011 0.000 2.152 107 K HA -0.418 3.899 4.320 -0.006 0.000 0.206 107 K C 2.475 179.087 176.600 0.020 0.000 1.048 107 K CA 3.624 59.915 56.287 0.007 0.000 0.933 107 K CB -0.275 32.230 32.500 0.009 0.000 0.721 107 K HN 0.273 8.331 8.250 0.011 0.199 0.447 108 R N -1.862 118.656 120.500 0.031 0.000 2.073 108 R HA -0.113 4.248 4.340 0.036 0.000 0.229 108 R C 2.396 178.737 176.300 0.068 0.000 1.120 108 R CA 2.900 59.025 56.100 0.040 0.000 0.967 108 R CB -0.386 29.934 30.300 0.032 0.000 0.862 108 R HN -0.517 7.654 8.270 0.028 0.115 0.436 109 I N -0.198 120.426 120.570 0.090 0.000 2.099 109 I HA -0.452 3.814 4.170 0.161 0.000 0.239 109 I C 1.596 177.854 176.117 0.236 0.000 1.066 109 I CA 2.343 63.751 61.300 0.181 0.000 1.324 109 I CB -1.215 36.925 38.000 0.233 0.000 1.037 109 I HN -0.640 7.530 8.210 0.070 0.082 0.401 110 L N -5.025 116.251 121.223 0.088 0.000 2.046 110 L HA -0.308 3.889 4.340 -0.238 0.000 0.208 110 L C 1.676 178.539 176.870 -0.012 0.000 1.077 110 L CA 2.335 57.132 54.840 -0.071 0.000 0.747 110 L CB -0.084 41.896 42.059 -0.132 0.000 0.896 110 L HN -0.294 7.973 8.230 0.062 0.000 0.432 111 T N -7.418 107.149 114.554 0.022 0.000 2.833 111 T HA -0.395 3.960 4.350 0.010 0.000 0.269 111 T C 0.611 175.351 174.700 0.067 0.000 1.054 111 T CA 1.387 63.504 62.100 0.030 0.000 1.135 111 T CB 0.478 69.363 68.868 0.027 0.000 0.869 111 T HN -0.707 7.548 8.240 0.025 0.000 0.466 112 Q N 3.149 123.014 119.800 0.108 0.000 2.292 112 Q HA -0.085 4.331 4.340 0.128 0.000 0.290 112 Q C -0.764 175.346 176.000 0.184 0.000 1.161 112 Q CA -0.182 55.711 55.803 0.151 0.000 0.974 112 Q CB -0.156 28.680 28.738 0.163 0.000 1.136 112 Q HN -0.604 7.617 8.270 0.109 0.114 0.398 113 P HA -0.378 4.074 4.420 0.054 0.000 0.219 113 P C 0.726 178.079 177.300 0.089 0.000 1.153 113 P CA 2.979 66.128 63.100 0.081 0.000 0.865 113 P CB -0.061 31.657 31.700 0.029 0.000 0.788 114 H N -3.121 115.993 119.070 0.073 0.000 2.267 114 H HA -0.290 4.297 4.556 0.052 0.000 0.297 114 H C 2.439 177.853 175.328 0.143 0.000 1.080 114 H CA 3.615 59.706 56.048 0.072 0.000 1.278 114 H CB -0.380 29.402 29.762 0.035 0.000 1.365 114 H HN 0.037 8.532 8.280 0.405 0.028 0.489 115 F N 0.387 120.413 119.950 0.126 0.000 2.216 115 F HA -0.268 4.285 4.527 0.043 0.000 0.300 115 F C 1.820 177.631 175.800 0.019 0.000 1.085 115 F CA 1.475 59.504 58.000 0.049 0.000 1.326 115 F CB -0.588 38.428 39.000 0.026 0.000 1.027 115 F HN -0.431 8.115 8.300 0.410 0.000 0.497 116 M N -1.508 118.206 119.600 0.190 0.000 2.132 116 M HA -0.498 3.970 4.480 -0.021 0.000 0.263 116 M C 1.869 178.205 176.300 0.059 0.000 1.065 116 M CA 3.850 59.182 55.300 0.053 0.000 1.122 116 M CB -0.551 32.066 32.600 0.028 0.000 1.365 116 M HN -0.357 7.945 8.290 0.211 0.115 0.411 117 A N 0.101 122.963 122.820 0.070 0.000 1.865 117 A HA -0.293 4.038 4.320 0.018 0.000 0.217 117 A C 1.869 179.495 177.584 0.070 0.000 1.191 117 A CA 3.081 55.143 52.037 0.041 0.000 0.623 117 A CB -0.903 18.098 19.000 0.002 0.000 0.826 117 A HN 0.441 8.447 8.150 0.085 0.195 0.444 118 L N -1.019 120.277 121.223 0.122 0.000 2.012 118 L HA -0.258 4.143 4.340 0.101 0.000 0.210 118 L C 2.674 179.617 176.870 0.121 0.000 1.073 118 L CA 2.985 57.906 54.840 0.134 0.000 0.748 118 L CB -0.028 42.149 42.059 0.196 0.000 0.891 118 L HN -0.615 7.711 8.230 0.159 0.000 0.431 119 L N -2.466 118.813 121.223 0.093 0.000 2.127 119 L HA -0.508 3.830 4.340 -0.003 0.000 0.211 119 L C 2.280 179.204 176.870 0.089 0.000 1.089 119 L CA 3.145 58.002 54.840 0.029 0.000 0.757 119 L CB -0.964 41.046 42.059 -0.082 0.000 0.899 119 L HN -0.373 7.931 8.230 0.124 0.000 0.434 120 Q N -0.761 119.075 119.800 0.061 0.000 2.096 120 Q HA -0.381 3.981 4.340 0.037 0.000 0.204 120 Q C 2.353 178.389 176.000 0.059 0.000 0.982 120 Q CA 3.735 59.565 55.803 0.045 0.000 0.850 120 Q CB -0.108 28.643 28.738 0.022 0.000 0.901 120 Q HN 0.379 8.454 8.270 0.054 0.227 0.422 121 T N 0.137 114.735 114.554 0.073 0.000 2.833 121 T HA -0.388 3.982 4.350 0.035 0.000 0.269 121 T C 1.664 176.421 174.700 0.094 0.000 1.054 121 T CA 4.364 66.504 62.100 0.066 0.000 1.135 121 T CB -1.044 67.865 68.868 0.067 0.000 0.869 121 T HN -0.431 7.762 8.240 0.076 0.093 0.466 122 H N 2.626 121.706 119.070 0.017 0.000 2.290 122 H HA -0.434 4.132 4.556 0.016 0.000 0.298 122 H C 1.806 177.142 175.328 0.014 0.000 1.087 122 H CA 4.033 60.091 56.048 0.017 0.000 1.291 122 H CB 0.349 30.124 29.762 0.021 0.000 1.369 122 H HN -0.577 7.703 8.280 0.228 0.136 0.492 123 D N -1.166 119.295 120.400 0.103 0.000 2.123 123 D HA -0.190 4.476 4.640 0.043 0.000 0.200 123 D C 2.515 178.839 176.300 0.040 0.000 0.976 123 D CA 3.156 57.191 54.000 0.059 0.000 0.831 123 D CB -0.581 40.262 40.800 0.072 0.000 0.974 123 D HN -0.438 8.022 8.370 0.150 0.000 0.469 124 V N 0.811 120.731 119.914 0.011 0.000 2.252 124 V HA -0.524 3.562 4.120 -0.056 0.000 0.249 124 V C 1.949 178.039 176.094 -0.008 0.000 1.056 124 V CA 4.609 66.898 62.300 -0.018 0.000 1.022 124 V CB -0.276 31.533 31.823 -0.023 0.000 0.641 124 V HN -0.309 7.894 8.190 0.022 0.000 0.445 125 V N -0.315 119.577 119.914 -0.037 0.000 2.255 125 V HA -0.527 3.555 4.120 -0.063 0.000 0.243 125 V C 1.591 177.603 176.094 -0.137 0.000 1.038 125 V CA 4.717 66.969 62.300 -0.081 0.000 1.008 125 V CB -0.245 31.518 31.823 -0.100 0.000 0.645 125 V HN -0.479 7.691 8.190 -0.033 0.000 0.449 126 A N -2.188 120.527 122.820 -0.175 0.000 1.986 126 A HA -0.422 3.651 4.320 -0.412 0.000 0.220 126 A C 1.841 179.345 177.584 -0.132 0.000 1.171 126 A CA 3.198 55.095 52.037 -0.235 0.000 0.640 126 A CB -1.097 17.790 19.000 -0.190 0.000 0.811 126 A HN -0.381 7.666 8.150 -0.171 0.000 0.451 127 H N -0.486 118.517 119.070 -0.112 0.000 2.293 127 H HA -0.154 4.384 4.556 -0.030 0.000 0.300 127 H C 2.547 177.835 175.328 -0.067 0.000 1.082 127 H CA 3.210 59.223 56.048 -0.059 0.000 1.308 127 H CB 0.435 30.175 29.762 -0.036 0.000 1.375 127 H HN 0.315 8.514 8.280 0.076 0.127 0.495 128 E N -2.725 117.557 120.200 0.136 0.000 2.502 128 E HA -0.050 4.362 4.350 0.104 0.000 0.194 128 E C 1.383 177.940 176.600 -0.072 0.000 1.062 128 E CA 1.273 57.711 56.400 0.063 0.000 0.867 128 E CB -0.306 29.430 29.700 0.059 0.000 0.888 128 E HN -0.578 7.860 8.360 0.130 0.000 0.510 129 V N -0.398 119.397 119.914 -0.198 0.000 2.374 129 V HA -0.218 3.747 4.120 -0.259 0.000 0.241 129 V C 0.203 176.104 176.094 -0.322 0.000 1.034 129 V CA 2.420 64.484 62.300 -0.393 0.000 1.037 129 V CB 1.561 32.930 31.823 -0.757 0.000 0.682 129 V HN -0.156 7.700 8.190 -0.194 0.218 0.463 130 Y N -8.051 112.216 120.300 -0.056 0.000 3.359 130 Y HA 0.199 4.712 4.550 -0.061 0.000 0.213 130 Y C -0.812 175.036 175.900 -0.087 0.000 0.832 130 Y CA -1.836 56.227 58.100 -0.063 0.000 1.172 130 Y CB -2.625 35.809 38.460 -0.044 0.000 1.273 130 Y HN -0.359 7.740 8.280 -0.302 0.000 0.690 131 S N 1.709 117.450 115.700 0.069 0.000 2.406 131 S HA -0.204 4.318 4.470 0.086 0.000 0.228 131 S C 0.543 175.104 174.600 -0.065 0.000 1.020 131 S CA 2.069 60.258 58.200 -0.019 0.000 0.965 131 S CB 0.408 63.483 63.200 -0.208 0.000 0.798 131 S HN -0.214 8.061 8.310 -0.059 0.000 0.488 132 D N 0.000 120.344 120.400 -0.094 0.000 0.000 132 D HA 0.000 4.590 4.640 -0.083 0.000 0.000 132 D CA 0.000 53.958 54.000 -0.070 0.000 0.000 132 D CB 0.000 40.760 40.800 -0.066 0.000 0.000 132 D HN 0.000 8.287 8.370 -0.110 0.017 0.000