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 2kpe_1_A DATA FIRST_RESID 70 DATA SEQUENCE EPEITLIIFG VMAGVIGTIL LISYGIRRL 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 70 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 70 E C 0.000 176.599 176.600 -0.002 0.000 1.382 70 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 70 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 71 P HA 0.122 4.542 4.420 -0.001 0.000 0.268 71 P C -1.302 175.999 177.300 0.001 0.000 1.282 71 P CA -0.013 63.085 63.100 -0.004 0.000 0.880 71 P CB 0.252 31.944 31.700 -0.012 0.000 0.971 72 E N 4.103 124.307 120.200 0.007 0.000 2.192 72 E HA -0.072 4.286 4.350 0.013 0.000 0.196 72 E C 1.039 177.651 176.600 0.020 0.000 0.922 72 E CA 0.718 57.125 56.400 0.012 0.000 0.924 72 E CB 0.930 30.637 29.700 0.011 0.000 0.911 72 E HN 0.153 8.516 8.360 0.006 0.000 0.478 73 I N 0.417 120.998 120.570 0.019 0.000 2.315 73 I HA -0.414 3.771 4.170 0.025 0.000 0.251 73 I C 1.567 177.706 176.117 0.036 0.000 1.125 73 I CA 4.209 65.524 61.300 0.024 0.000 1.392 73 I CB -0.683 37.329 38.000 0.019 0.000 1.065 73 I HN 0.410 8.628 8.210 0.014 0.000 0.424 74 T N 1.491 116.064 114.554 0.031 0.000 2.674 74 T HA -0.278 4.102 4.350 0.050 0.000 0.265 74 T C 1.595 176.339 174.700 0.074 0.000 1.039 74 T CA 4.648 66.772 62.100 0.041 0.000 1.150 74 T CB -0.816 68.058 68.868 0.011 0.000 0.864 74 T HN -0.023 8.202 8.240 0.021 0.028 0.427 75 L N 0.143 121.399 121.223 0.056 0.000 2.083 75 L HA -0.325 4.081 4.340 0.110 0.000 0.209 75 L C 2.070 179.012 176.870 0.120 0.000 1.083 75 L CA 2.971 57.864 54.840 0.088 0.000 0.752 75 L CB -0.479 41.610 42.059 0.049 0.000 0.899 75 L HN -0.746 7.504 8.230 0.033 0.000 0.433 76 I N -1.007 119.608 120.570 0.077 0.000 2.252 76 I HA -0.528 3.675 4.170 0.056 0.000 0.245 76 I C 1.983 178.139 176.117 0.064 0.000 1.102 76 I CA 4.089 65.425 61.300 0.060 0.000 1.385 76 I CB -0.338 37.685 38.000 0.037 0.000 1.064 76 I HN -0.153 8.080 8.210 0.059 0.012 0.414 77 I N 0.165 120.782 120.570 0.078 0.000 2.133 77 I HA -0.458 3.736 4.170 0.040 0.000 0.238 77 I C 1.946 178.117 176.117 0.090 0.000 1.074 77 I CA 2.790 64.132 61.300 0.071 0.000 1.342 77 I CB -0.872 37.172 38.000 0.074 0.000 1.053 77 I HN -0.082 8.175 8.210 0.078 0.000 0.404 78 F N -0.004 119.946 119.950 -0.000 0.000 2.216 78 F HA -0.348 4.179 4.527 -0.000 0.000 0.300 78 F C 1.821 177.621 175.800 -0.001 0.000 1.085 78 F CA 3.697 61.697 58.000 -0.001 0.000 1.326 78 F CB -0.078 38.921 39.000 -0.001 0.000 1.027 78 F HN 0.044 8.507 8.300 0.272 0.000 0.497 79 G N -0.668 108.194 108.800 0.103 0.000 2.464 79 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.214 79 G HA3 -0.331 3.729 3.960 0.074 -0.055 0.214 79 G C 0.847 175.696 174.900 -0.085 0.000 1.218 79 G CA 2.059 47.166 45.100 0.011 0.000 0.794 79 G HN -0.109 8.101 8.290 0.198 0.199 0.542 80 V N 3.102 122.992 119.914 -0.041 0.000 2.392 80 V HA -0.527 3.567 4.120 -0.043 0.000 0.249 80 V C 2.148 178.192 176.094 -0.084 0.000 1.059 80 V CA 4.440 66.712 62.300 -0.048 0.000 1.051 80 V CB -0.323 31.487 31.823 -0.021 0.000 0.658 80 V HN -0.080 8.108 8.190 -0.003 0.000 0.455 81 M N -1.006 118.525 119.600 -0.114 0.000 2.099 81 M HA -0.332 4.094 4.480 -0.090 0.000 0.262 81 M C 2.137 178.315 176.300 -0.202 0.000 1.067 81 M CA 3.086 58.303 55.300 -0.137 0.000 1.124 81 M CB -1.167 31.354 32.600 -0.132 0.000 1.353 81 M HN 0.123 8.336 8.290 -0.099 0.017 0.410 82 A N -1.649 120.963 122.820 -0.346 0.000 1.933 82 A HA -0.229 3.894 4.320 -0.328 0.000 0.218 82 A C 2.397 179.867 177.584 -0.191 0.000 1.175 82 A CA 3.041 54.863 52.037 -0.358 0.000 0.628 82 A CB -0.765 17.887 19.000 -0.580 0.000 0.814 82 A HN -0.058 7.834 8.150 -0.430 0.000 0.444 83 G N -1.147 107.565 108.800 -0.146 0.000 2.424 83 G HA2 -0.227 3.686 3.960 -0.078 0.000 0.214 83 G HA3 -0.227 3.692 3.960 -0.069 0.000 0.214 83 G C 1.403 176.262 174.900 -0.067 0.000 1.202 83 G CA 1.877 46.925 45.100 -0.086 0.000 0.793 83 G HN -0.118 8.064 8.290 -0.161 0.011 0.534 84 V N 3.459 123.335 119.914 -0.063 0.000 2.282 84 V HA -0.445 3.655 4.120 -0.034 0.000 0.249 84 V C 2.096 178.164 176.094 -0.044 0.000 1.057 84 V CA 3.345 65.618 62.300 -0.045 0.000 1.032 84 V CB -0.527 31.272 31.823 -0.040 0.000 0.645 84 V HN 0.205 8.245 8.190 -0.072 0.107 0.447 85 I N -1.435 119.099 120.570 -0.060 0.000 2.179 85 I HA -0.458 3.691 4.170 -0.035 0.000 0.242 85 I C 1.914 178.004 176.117 -0.045 0.000 1.088 85 I CA 2.569 63.839 61.300 -0.051 0.000 1.357 85 I CB -1.556 36.404 38.000 -0.067 0.000 1.051 85 I HN 0.148 8.311 8.210 -0.079 0.000 0.409 86 G N -1.049 107.715 108.800 -0.061 0.000 2.422 86 G HA2 -0.326 3.605 3.960 -0.049 0.000 0.218 86 G HA3 -0.326 3.660 3.960 -0.063 -0.063 0.218 86 G C 1.410 176.289 174.900 -0.036 0.000 1.146 86 G CA 2.423 47.492 45.100 -0.053 0.000 0.769 86 G HN -0.010 8.126 8.290 -0.081 0.105 0.547 87 T N 5.187 119.722 114.554 -0.032 0.000 2.668 87 T HA -0.278 4.061 4.350 -0.019 0.000 0.262 87 T C 1.912 176.609 174.700 -0.006 0.000 1.045 87 T CA 4.481 66.570 62.100 -0.019 0.000 1.152 87 T CB -0.452 68.404 68.868 -0.019 0.000 0.864 87 T HN 0.063 8.265 8.240 -0.040 0.015 0.419 88 I N 1.135 121.701 120.570 -0.006 0.000 2.264 88 I HA -0.539 3.635 4.170 0.007 0.000 0.248 88 I C 1.896 178.026 176.117 0.020 0.000 1.111 88 I CA 4.045 65.348 61.300 0.005 0.000 1.382 88 I CB -0.425 37.575 38.000 -0.000 0.000 1.060 88 I HN -0.162 8.040 8.210 -0.014 0.000 0.418 89 L N -1.164 120.069 121.223 0.017 0.000 2.005 89 L HA -0.416 3.959 4.340 0.058 0.000 0.207 89 L C 2.155 179.068 176.870 0.072 0.000 1.072 89 L CA 3.273 58.138 54.840 0.042 0.000 0.744 89 L CB -0.297 41.772 42.059 0.018 0.000 0.895 89 L HN -0.109 8.108 8.230 0.001 0.013 0.433 90 L N -1.229 120.009 121.223 0.024 0.000 2.012 90 L HA -0.478 3.848 4.340 -0.024 0.000 0.210 90 L C 2.064 178.981 176.870 0.078 0.000 1.073 90 L CA 3.356 58.205 54.840 0.015 0.000 0.748 90 L CB -0.065 41.981 42.059 -0.023 0.000 0.891 90 L HN -0.379 7.851 8.230 -0.000 0.000 0.431 91 I N -2.234 118.368 120.570 0.054 0.000 2.113 91 I HA -0.602 3.600 4.170 0.054 0.000 0.238 91 I C 1.988 178.148 176.117 0.072 0.000 1.070 91 I CA 4.388 65.721 61.300 0.054 0.000 1.332 91 I CB -0.276 37.741 38.000 0.028 0.000 1.044 91 I HN 0.124 8.354 8.210 0.033 0.000 0.402 92 S N -0.713 115.026 115.700 0.065 0.000 2.440 92 S HA -0.378 4.109 4.470 0.029 0.000 0.238 92 S C 2.342 176.983 174.600 0.069 0.000 1.010 92 S CA 3.309 61.540 58.200 0.051 0.000 0.972 92 S CB -0.163 63.062 63.200 0.040 0.000 0.774 92 S HN 0.022 8.255 8.310 0.055 0.110 0.501 93 Y N 2.395 122.690 120.300 -0.007 0.000 2.153 93 Y HA -0.319 4.228 4.550 -0.006 0.000 0.289 93 Y C 1.665 177.562 175.900 -0.005 0.000 1.127 93 Y CA 3.306 61.402 58.100 -0.006 0.000 1.131 93 Y CB 0.098 38.554 38.460 -0.007 0.000 0.995 93 Y HN -0.088 8.176 8.280 0.219 0.147 0.505 94 G N -2.221 106.719 108.800 0.233 0.000 2.448 94 G HA2 -0.363 3.696 3.960 0.166 0.000 0.219 94 G HA3 -0.363 3.674 3.960 0.129 0.000 0.219 94 G C 1.320 176.232 174.900 0.020 0.000 1.127 94 G CA 1.920 47.098 45.100 0.131 0.000 0.766 94 G HN -0.546 7.904 8.290 0.267 0.000 0.552 95 I N -0.052 120.522 120.570 0.006 0.000 2.617 95 I HA -0.223 3.942 4.170 -0.009 0.000 0.256 95 I C 1.283 177.369 176.117 -0.052 0.000 1.167 95 I CA 1.665 62.956 61.300 -0.016 0.000 1.469 95 I CB 0.151 38.148 38.000 -0.006 0.000 1.098 95 I HN -0.460 7.645 8.210 0.031 0.124 0.436 96 R N 0.759 121.199 120.500 -0.101 0.000 2.193 96 R HA -0.239 4.044 4.340 -0.095 0.000 0.229 96 R C 1.280 177.499 176.300 -0.136 0.000 1.110 96 R CA 2.488 58.505 56.100 -0.138 0.000 0.988 96 R CB -0.287 29.876 30.300 -0.229 0.000 0.871 96 R HN -0.400 7.667 8.270 -0.108 0.138 0.458 97 R N -1.660 118.760 120.500 -0.133 0.000 2.112 97 R HA -0.068 4.210 4.340 -0.103 0.000 0.216 97 R C -0.695 175.575 176.300 -0.051 0.000 1.080 97 R CA 1.615 57.659 56.100 -0.094 0.000 0.996 97 R CB 0.776 31.031 30.300 -0.075 0.000 0.902 97 R HN -0.213 7.942 8.270 -0.133 0.036 0.449 98 L N 0.000 121.200 121.223 -0.038 0.000 0.000 98 L HA 0.000 4.325 4.340 -0.024 0.000 0.000 98 L CA 0.000 54.826 54.840 -0.023 0.000 0.000 98 L CB 0.000 42.052 42.059 -0.012 0.000 0.000 98 L HN 0.000 8.121 8.230 -0.041 0.085 0.000