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 2igr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWKVFKKIEK KWKVFKKIEK AGPKWKVFKK IEK 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 K HA 0.000 4.403 4.320 0.138 0.000 0.191 1 K C 0.000 176.712 176.600 0.187 0.000 0.988 1 K CA 0.000 56.366 56.287 0.131 0.000 0.838 1 K CB 0.000 32.553 32.500 0.089 0.000 1.064 2 W N 5.543 126.869 121.300 0.042 0.000 2.611 2 W HA -0.103 4.595 4.660 0.065 0.000 0.251 2 W C 0.179 176.761 176.519 0.106 0.000 1.265 2 W CA 1.955 59.321 57.345 0.036 0.000 1.295 2 W CB 0.299 29.718 29.460 -0.068 0.000 1.129 2 W HN 0.583 8.963 8.180 0.333 0.000 0.630 3 K N -1.749 118.777 120.400 0.210 0.000 2.283 3 K HA -0.291 4.146 4.320 0.195 0.000 0.202 3 K C 1.728 178.357 176.600 0.048 0.000 1.048 3 K CA 2.281 58.652 56.287 0.140 0.000 0.948 3 K CB -0.720 31.850 32.500 0.116 0.000 0.742 3 K HN 0.064 8.380 8.250 0.218 0.065 0.458 4 V N -2.154 117.775 119.914 0.025 0.000 2.490 4 V HA -0.318 3.783 4.120 -0.032 0.000 0.250 4 V C 1.397 177.423 176.094 -0.113 0.000 1.061 4 V CA 2.420 64.699 62.300 -0.035 0.000 1.064 4 V CB -1.325 30.477 31.823 -0.035 0.000 0.670 4 V HN -0.322 7.762 8.190 0.059 0.141 0.461 5 F N 0.869 120.584 119.950 -0.392 0.000 2.250 5 F HA -0.374 3.911 4.527 -0.403 0.000 0.301 5 F C 1.549 177.193 175.800 -0.259 0.000 1.077 5 F CA 3.971 61.682 58.000 -0.480 0.000 1.348 5 F CB -0.672 37.717 39.000 -1.020 0.000 1.040 5 F HN -0.601 7.560 8.300 -0.018 0.127 0.509 6 K N -0.925 119.471 120.400 -0.006 0.000 2.103 6 K HA -0.457 3.905 4.320 0.070 0.000 0.207 6 K C 2.036 178.628 176.600 -0.013 0.000 1.048 6 K CA 3.753 60.059 56.287 0.031 0.000 0.930 6 K CB -0.349 32.185 32.500 0.056 0.000 0.716 6 K HN -0.325 7.778 8.250 -0.005 0.144 0.444 7 K N -1.123 119.243 120.400 -0.057 0.000 2.148 7 K HA -0.237 4.061 4.320 -0.036 0.000 0.204 7 K C 2.691 179.224 176.600 -0.113 0.000 1.050 7 K CA 2.913 59.158 56.287 -0.070 0.000 0.942 7 K CB -0.074 32.377 32.500 -0.081 0.000 0.724 7 K HN -0.492 7.603 8.250 -0.067 0.114 0.446 8 I N -0.357 120.095 120.570 -0.197 0.000 2.439 8 I HA -0.454 3.568 4.170 -0.247 0.000 0.251 8 I C 1.669 177.720 176.117 -0.111 0.000 1.139 8 I CA 3.476 64.620 61.300 -0.259 0.000 1.438 8 I CB -0.091 37.585 38.000 -0.540 0.000 1.085 8 I HN -0.689 7.245 8.210 -0.227 0.141 0.427 9 E N 0.674 120.853 120.200 -0.035 0.000 2.047 9 E HA -0.352 4.079 4.350 0.135 0.000 0.191 9 E C 2.291 178.953 176.600 0.103 0.000 0.987 9 E CA 3.905 60.356 56.400 0.086 0.000 0.799 9 E CB -0.096 29.669 29.700 0.109 0.000 0.752 9 E HN 0.399 8.501 8.360 -0.060 0.222 0.449 10 K N -3.214 117.217 120.400 0.052 0.000 2.365 10 K HA -0.165 4.188 4.320 0.055 0.000 0.199 10 K C 2.475 179.105 176.600 0.050 0.000 1.045 10 K CA 2.071 58.386 56.287 0.047 0.000 0.962 10 K CB -0.176 32.340 32.500 0.027 0.000 0.759 10 K HN -0.157 8.109 8.250 0.026 0.000 0.469 11 K N 0.167 120.580 120.400 0.021 0.000 2.228 11 K HA -0.215 4.123 4.320 0.030 0.000 0.202 11 K C 2.040 178.667 176.600 0.045 0.000 1.051 11 K CA 2.945 59.219 56.287 -0.021 0.000 0.960 11 K CB -0.091 32.309 32.500 -0.167 0.000 0.743 11 K HN -0.434 7.652 8.250 -0.004 0.162 0.458 12 W N 0.120 121.350 121.300 -0.116 0.000 2.501 12 W HA -0.155 4.446 4.660 -0.100 0.000 0.309 12 W C 1.259 177.794 176.519 0.028 0.000 1.165 12 W CA 2.623 59.930 57.345 -0.064 0.000 1.381 12 W CB 0.226 29.647 29.460 -0.065 0.000 1.142 12 W HN -0.479 7.698 8.180 0.202 0.125 0.509 13 K N -0.854 119.551 120.400 0.009 0.000 2.281 13 K HA -0.325 3.775 4.320 -0.367 0.000 0.203 13 K C 2.300 178.845 176.600 -0.093 0.000 1.046 13 K CA 2.621 58.815 56.287 -0.156 0.000 0.938 13 K CB -0.711 31.759 32.500 -0.051 0.000 0.737 13 K HN -0.506 7.851 8.250 0.178 0.000 0.458 14 V N -2.354 117.566 119.914 0.009 0.000 2.725 14 V HA -0.217 3.887 4.120 -0.027 0.000 0.247 14 V C 1.026 177.146 176.094 0.043 0.000 1.058 14 V CA 2.310 64.624 62.300 0.023 0.000 1.080 14 V CB 0.162 32.024 31.823 0.064 0.000 0.713 14 V HN -0.630 7.556 8.190 0.059 0.038 0.465 15 F N 0.711 120.569 119.950 -0.152 0.000 2.186 15 F HA -0.350 4.036 4.527 -0.236 0.000 0.299 15 F C 1.728 177.412 175.800 -0.192 0.000 1.090 15 F CA 3.107 60.995 58.000 -0.186 0.000 1.307 15 F CB -0.204 38.727 39.000 -0.115 0.000 1.019 15 F HN -0.730 7.640 8.300 0.285 0.101 0.489 16 K N -1.837 118.514 120.400 -0.082 0.000 2.280 16 K HA -0.297 3.951 4.320 -0.121 0.000 0.202 16 K C 1.970 178.482 176.600 -0.146 0.000 1.047 16 K CA 2.808 58.994 56.287 -0.169 0.000 0.942 16 K CB -0.327 31.978 32.500 -0.325 0.000 0.739 16 K HN -0.118 8.054 8.250 -0.110 0.012 0.457 17 K N -1.383 118.933 120.400 -0.140 0.000 2.097 17 K HA -0.217 4.037 4.320 -0.110 0.000 0.205 17 K C 2.237 178.754 176.600 -0.139 0.000 1.050 17 K CA 2.810 59.023 56.287 -0.124 0.000 0.938 17 K CB -0.178 32.258 32.500 -0.106 0.000 0.718 17 K HN -0.690 7.323 8.250 -0.128 0.160 0.442 18 I N -0.556 119.893 120.570 -0.202 0.000 2.617 18 I HA -0.353 3.714 4.170 -0.172 0.000 0.256 18 I C 0.505 176.521 176.117 -0.168 0.000 1.167 18 I CA 1.891 63.056 61.300 -0.225 0.000 1.469 18 I CB -0.064 37.698 38.000 -0.397 0.000 1.098 18 I HN -0.717 7.261 8.210 -0.237 0.090 0.436 19 E N 0.224 120.333 120.200 -0.151 0.000 2.097 19 E HA -0.400 3.917 4.350 -0.055 0.000 0.196 19 E C 2.150 178.717 176.600 -0.056 0.000 1.000 19 E CA 3.696 60.050 56.400 -0.076 0.000 0.804 19 E CB -0.441 29.230 29.700 -0.048 0.000 0.740 19 E HN -0.481 7.657 8.360 -0.173 0.118 0.454 20 K N -3.030 117.330 120.400 -0.067 0.000 2.288 20 K HA -0.148 4.149 4.320 -0.039 0.000 0.201 20 K C 0.144 176.714 176.600 -0.050 0.000 1.048 20 K CA 1.612 57.868 56.287 -0.051 0.000 0.956 20 K CB 0.024 32.492 32.500 -0.054 0.000 0.746 20 K HN -0.245 7.952 8.250 -0.084 0.003 0.461 21 A N -3.344 119.437 122.820 -0.064 0.000 2.267 21 A HA 0.196 4.489 4.320 -0.046 0.000 0.213 21 A C -0.578 176.978 177.584 -0.047 0.000 1.192 21 A CA 0.115 52.117 52.037 -0.057 0.000 0.851 21 A CB 0.950 19.907 19.000 -0.073 0.000 0.881 21 A HN -0.369 7.537 8.150 -0.083 0.194 0.494 22 G N -1.855 106.918 108.800 -0.044 0.000 2.482 22 G HA2 -0.056 3.899 3.960 -0.009 0.000 0.201 22 G HA3 -0.056 3.898 3.960 -0.010 0.000 0.201 22 G C -2.941 171.964 174.900 0.008 0.000 3.137 22 G CA 0.062 45.153 45.100 -0.015 0.000 0.798 22 G HN -0.065 7.944 8.290 -0.054 0.249 0.493 23 P HA 0.144 4.602 4.420 0.063 0.000 0.237 23 P C -0.538 176.837 177.300 0.125 0.000 1.723 23 P CA -1.101 62.039 63.100 0.068 0.000 0.882 23 P CB -1.292 30.436 31.700 0.046 0.000 1.810 24 K N 0.559 121.057 120.400 0.165 0.000 2.515 24 K HA -0.166 4.158 4.320 0.006 0.000 0.196 24 K C 0.984 177.695 176.600 0.185 0.000 1.038 24 K CA 2.676 59.032 56.287 0.115 0.000 0.967 24 K CB -0.331 32.224 32.500 0.091 0.000 0.780 24 K HN -0.203 8.039 8.250 0.165 0.107 0.483 25 W N -3.046 118.278 121.300 0.041 0.000 3.256 25 W HA 0.004 4.765 4.660 0.169 0.000 0.269 25 W C 0.637 177.244 176.519 0.147 0.000 1.310 25 W CA 1.015 58.436 57.345 0.127 0.000 1.673 25 W CB -0.049 29.499 29.460 0.147 0.000 1.115 25 W HN -0.213 8.224 8.180 0.545 0.071 0.686 26 K N -2.083 118.488 120.400 0.285 0.000 2.450 26 K HA 0.246 4.705 4.320 0.231 0.000 0.206 26 K C 1.422 178.100 176.600 0.130 0.000 1.148 26 K CA 0.137 56.549 56.287 0.208 0.000 1.014 26 K CB 1.907 34.516 32.500 0.181 0.000 0.966 26 K HN -0.247 7.971 8.250 0.245 0.179 0.566 27 V N -0.496 119.458 119.914 0.068 0.000 2.515 27 V HA -0.294 3.825 4.120 -0.002 0.000 0.250 27 V C 1.272 177.351 176.094 -0.026 0.000 1.058 27 V CA 3.047 65.329 62.300 -0.028 0.000 1.064 27 V CB -0.991 30.750 31.823 -0.137 0.000 0.675 27 V HN -0.640 7.596 8.190 0.077 0.000 0.461 28 F N -0.831 119.126 119.950 0.013 0.000 2.293 28 F HA -0.256 4.264 4.527 -0.011 0.000 0.300 28 F C 1.821 177.626 175.800 0.009 0.000 1.086 28 F CA 2.353 60.349 58.000 -0.006 0.000 1.375 28 F CB -0.295 38.683 39.000 -0.037 0.000 1.045 28 F HN -0.402 7.947 8.300 0.113 0.018 0.516 29 K N -1.829 118.705 120.400 0.224 0.000 2.296 29 K HA -0.231 4.168 4.320 0.132 0.000 0.200 29 K C 1.784 178.447 176.600 0.106 0.000 1.048 29 K CA 2.269 58.642 56.287 0.144 0.000 0.966 29 K CB -0.242 32.336 32.500 0.130 0.000 0.754 29 K HN -0.717 7.521 8.250 0.215 0.141 0.466 30 K N -2.006 118.450 120.400 0.093 0.000 2.152 30 K HA -0.228 4.126 4.320 0.057 0.000 0.206 30 K C 1.860 178.496 176.600 0.059 0.000 1.048 30 K CA 2.573 58.897 56.287 0.061 0.000 0.933 30 K CB -0.462 32.060 32.500 0.036 0.000 0.721 30 K HN -0.685 7.476 8.250 0.098 0.148 0.447 31 I N -5.980 114.638 120.570 0.080 0.000 2.315 31 I HA -0.122 4.081 4.170 0.054 0.000 0.248 31 I C 1.489 177.641 176.117 0.059 0.000 1.117 31 I CA 2.142 63.485 61.300 0.073 0.000 1.404 31 I CB -0.326 37.739 38.000 0.108 0.000 1.071 31 I HN -0.752 7.498 8.210 0.108 0.025 0.419 32 E N 0.626 120.865 120.200 0.064 0.000 2.204 32 E HA -0.241 4.131 4.350 0.038 0.000 0.194 32 E C 0.411 177.034 176.600 0.039 0.000 0.989 32 E CA 1.571 57.998 56.400 0.046 0.000 0.824 32 E CB 0.372 30.099 29.700 0.046 0.000 0.756 32 E HN -0.409 7.885 8.360 0.081 0.115 0.477 33 K N 0.000 120.425 120.400 0.042 0.000 2.780 33 K HA 0.000 4.339 4.320 0.032 0.000 0.191 33 K CA 0.000 56.308 56.287 0.035 0.000 0.838 33 K CB 0.000 32.523 32.500 0.039 0.000 1.064 33 K HN 0.000 8.147 8.250 0.050 0.133 0.543