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 1a1u_1_A DATA FIRST_RESID 26 DATA SEQUENCE EYFTLQIRGR ERFEKIREYN EALELKDAQ 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 26 E HA 0.000 4.141 4.350 -0.349 0.000 0.291 26 E C 0.000 176.220 176.600 -0.633 0.000 1.382 26 E CA 0.000 56.157 56.400 -0.406 0.000 0.976 26 E CB 0.000 29.570 29.700 -0.217 0.000 0.812 27 Y N 0.698 120.807 120.300 -0.319 0.000 2.144 27 Y HA -0.021 4.066 4.550 -0.772 0.000 0.272 27 Y C 0.174 175.230 175.900 -1.406 0.000 1.092 27 Y CA 0.808 58.495 58.100 -0.689 0.000 1.080 27 Y CB 0.688 39.064 38.460 -0.141 0.000 1.003 27 Y HN -0.099 8.052 8.280 -0.216 0.000 0.477 28 F N -4.521 115.539 119.950 0.184 0.000 2.725 28 F HA 0.060 4.627 4.527 0.067 0.000 0.309 28 F C -1.751 174.103 175.800 0.091 0.000 1.132 28 F CA -0.736 57.326 58.000 0.104 0.000 0.957 28 F CB 1.372 40.430 39.000 0.097 0.000 1.286 28 F HN -0.700 7.689 8.300 0.149 0.000 0.440 29 T N 1.763 116.454 114.554 0.228 0.000 3.087 29 T HA 0.129 4.584 4.350 0.176 0.000 0.351 29 T C -1.283 173.490 174.700 0.120 0.000 1.520 29 T CA 0.008 62.198 62.100 0.150 0.000 1.111 29 T CB 0.969 69.887 68.868 0.083 0.000 1.353 29 T HN -0.049 8.323 8.240 0.221 0.000 0.481 30 L N 5.291 126.582 121.223 0.113 0.000 2.270 30 L HA 0.178 4.573 4.340 0.092 0.000 0.286 30 L C -0.659 176.238 176.870 0.045 0.000 1.059 30 L CA -0.395 54.502 54.840 0.095 0.000 0.839 30 L CB 0.395 42.533 42.059 0.132 0.000 1.221 30 L HN 0.266 8.569 8.230 0.122 0.000 0.431 31 Q N 4.332 124.142 119.800 0.017 0.000 2.443 31 Q HA -0.096 4.199 4.340 -0.075 0.000 0.232 31 Q C -0.262 175.721 176.000 -0.028 0.000 1.026 31 Q CA 0.592 56.376 55.803 -0.032 0.000 0.924 31 Q CB 0.924 29.644 28.738 -0.030 0.000 1.256 31 Q HN 0.236 8.527 8.270 0.035 0.000 0.519 32 I N -0.949 119.582 120.570 -0.065 0.000 3.738 32 I HA 0.126 4.287 4.170 -0.016 0.000 0.250 32 I C -0.894 175.202 176.117 -0.034 0.000 1.117 32 I CA -0.201 61.076 61.300 -0.039 0.000 1.624 32 I CB 0.340 38.329 38.000 -0.018 0.000 1.637 32 I HN 0.190 8.334 8.210 -0.110 0.000 0.431 33 R N -0.697 119.768 120.500 -0.059 0.000 1.924 33 R HA -0.256 4.047 4.340 -0.061 0.000 0.385 33 R C -1.731 174.555 176.300 -0.022 0.000 1.107 33 R CA 0.108 56.182 56.100 -0.044 0.000 0.712 33 R CB -0.613 29.670 30.300 -0.029 0.000 2.408 33 R HN 0.069 8.279 8.270 -0.101 0.000 0.483 34 G N 1.131 109.918 108.800 -0.023 0.000 2.627 34 G HA2 -0.135 3.821 3.960 -0.005 0.000 0.680 34 G HA3 -0.135 3.827 3.960 0.004 0.000 0.680 34 G C -1.252 173.661 174.900 0.021 0.000 1.341 34 G CA -0.757 44.343 45.100 -0.001 0.000 0.835 34 G HN -0.321 7.943 8.290 -0.044 0.000 0.643 35 R N 1.293 121.809 120.500 0.028 0.000 2.075 35 R HA -0.322 4.062 4.340 0.073 0.000 0.230 35 R C 1.779 178.126 176.300 0.079 0.000 1.140 35 R CA 2.939 59.073 56.100 0.057 0.000 0.928 35 R CB -0.072 30.252 30.300 0.040 0.000 0.834 35 R HN 0.365 8.645 8.270 0.018 0.000 0.429 36 E N -1.106 119.122 120.200 0.047 0.000 2.187 36 E HA -0.265 4.105 4.350 0.033 0.000 0.199 36 E C 2.383 179.009 176.600 0.044 0.000 1.004 36 E CA 3.592 60.015 56.400 0.037 0.000 0.813 36 E CB -0.593 29.121 29.700 0.023 0.000 0.736 36 E HN 0.398 8.779 8.360 0.034 0.000 0.468 37 R N -2.115 118.416 120.500 0.051 0.000 2.081 37 R HA -0.263 4.095 4.340 0.030 0.000 0.235 37 R C 2.363 178.724 176.300 0.101 0.000 1.131 37 R CA 3.059 59.188 56.100 0.050 0.000 0.960 37 R CB -0.412 29.906 30.300 0.030 0.000 0.856 37 R HN 0.154 8.358 8.270 0.047 0.095 0.436 38 F N 0.891 120.802 119.950 -0.065 0.000 2.146 38 F HA -0.284 4.174 4.527 -0.116 0.000 0.298 38 F C 1.482 177.229 175.800 -0.088 0.000 1.096 38 F CA 1.086 59.036 58.000 -0.084 0.000 1.275 38 F CB -0.270 38.696 39.000 -0.056 0.000 1.008 38 F HN -0.110 8.221 8.300 0.211 0.095 0.480 39 E N -0.412 119.806 120.200 0.031 0.000 2.070 39 E HA -0.514 3.734 4.350 -0.171 0.000 0.197 39 E C 2.330 178.878 176.600 -0.086 0.000 1.004 39 E CA 3.354 59.707 56.400 -0.078 0.000 0.805 39 E CB -0.174 29.517 29.700 -0.014 0.000 0.744 39 E HN -0.475 7.960 8.360 0.125 0.000 0.451 40 K N -2.967 117.410 120.400 -0.038 0.000 2.127 40 K HA -0.242 4.072 4.320 -0.010 0.000 0.208 40 K C 2.398 178.953 176.600 -0.076 0.000 1.047 40 K CA 2.985 59.254 56.287 -0.030 0.000 0.927 40 K CB -0.238 32.258 32.500 -0.006 0.000 0.716 40 K HN -0.017 8.123 8.250 -0.006 0.106 0.450 41 I N -2.162 118.287 120.570 -0.202 0.000 2.617 41 I HA -0.262 3.489 4.170 -0.699 0.000 0.256 41 I C 1.917 177.875 176.117 -0.265 0.000 1.167 41 I CA 1.239 62.239 61.300 -0.500 0.000 1.469 41 I CB -1.100 36.536 38.000 -0.607 0.000 1.098 41 I HN -0.278 7.690 8.210 -0.145 0.154 0.436 42 R N -0.648 119.713 120.500 -0.232 0.000 2.081 42 R HA -0.311 3.932 4.340 -0.161 0.000 0.235 42 R C 2.666 178.952 176.300 -0.023 0.000 1.131 42 R CA 2.595 58.599 56.100 -0.161 0.000 0.960 42 R CB -1.090 29.076 30.300 -0.223 0.000 0.856 42 R HN 0.075 8.033 8.270 -0.254 0.160 0.436 43 E N -0.688 119.511 120.200 -0.003 0.000 2.106 43 E HA -0.274 4.090 4.350 0.023 0.000 0.192 43 E C 2.311 178.984 176.600 0.121 0.000 0.984 43 E CA 2.812 59.237 56.400 0.042 0.000 0.806 43 E CB -0.026 29.691 29.700 0.028 0.000 0.750 43 E HN -0.510 7.827 8.360 -0.037 0.000 0.458 44 Y N -1.274 119.011 120.300 -0.024 0.000 2.315 44 Y HA -0.314 4.231 4.550 -0.008 0.000 0.288 44 Y C 0.986 176.876 175.900 -0.016 0.000 1.154 44 Y CA 0.926 59.019 58.100 -0.012 0.000 1.229 44 Y CB -0.729 37.732 38.460 0.002 0.000 0.980 44 Y HN 0.043 8.264 8.280 0.168 0.160 0.540 45 N N -1.390 117.515 118.700 0.342 0.000 2.300 45 N HA -0.231 4.593 4.740 0.141 0.000 0.179 45 N C 1.861 177.404 175.510 0.054 0.000 1.016 45 N CA 3.289 56.446 53.050 0.178 0.000 0.876 45 N CB -0.086 38.484 38.487 0.138 0.000 0.979 45 N HN -0.389 7.962 8.380 0.269 0.190 0.432 46 E N 1.109 121.337 120.200 0.047 0.000 2.051 46 E HA -0.313 4.042 4.350 0.008 0.000 0.192 46 E C 1.660 178.259 176.600 -0.001 0.000 0.991 46 E CA 2.841 59.250 56.400 0.015 0.000 0.799 46 E CB -0.057 29.652 29.700 0.014 0.000 0.748 46 E HN -0.629 7.659 8.360 0.068 0.113 0.449 47 A N -0.815 122.004 122.820 -0.002 0.000 1.986 47 A HA -0.246 4.062 4.320 -0.021 0.000 0.220 47 A C 1.995 179.545 177.584 -0.056 0.000 1.171 47 A CA 2.930 54.949 52.037 -0.030 0.000 0.640 47 A CB -0.856 18.120 19.000 -0.041 0.000 0.811 47 A HN -0.386 7.777 8.150 0.022 0.000 0.451 48 L N -2.406 118.773 121.223 -0.074 0.000 2.042 48 L HA -0.359 3.918 4.340 -0.105 0.000 0.210 48 L C 1.574 178.417 176.870 -0.045 0.000 1.076 48 L CA 2.797 57.589 54.840 -0.080 0.000 0.749 48 L CB -0.308 41.707 42.059 -0.074 0.000 0.893 48 L HN -0.616 7.463 8.230 -0.065 0.112 0.432 49 E N -0.641 119.542 120.200 -0.027 0.000 2.118 49 E HA -0.372 3.967 4.350 -0.018 0.000 0.195 49 E C 2.399 178.987 176.600 -0.020 0.000 0.992 49 E CA 2.856 59.245 56.400 -0.019 0.000 0.804 49 E CB -0.385 29.309 29.700 -0.011 0.000 0.741 49 E HN -0.498 7.725 8.360 -0.022 0.124 0.458 50 L N -0.654 120.556 121.223 -0.023 0.000 2.010 50 L HA -0.377 3.953 4.340 -0.017 0.000 0.219 50 L C 1.945 178.801 176.870 -0.023 0.000 1.077 50 L CA 3.242 58.069 54.840 -0.022 0.000 0.773 50 L CB -0.229 41.816 42.059 -0.023 0.000 0.892 50 L HN -0.428 7.684 8.230 -0.024 0.104 0.436 51 K N -1.338 119.044 120.400 -0.030 0.000 2.057 51 K HA -0.326 3.978 4.320 -0.026 0.000 0.207 51 K C 1.720 178.305 176.600 -0.023 0.000 1.049 51 K CA 2.724 58.994 56.287 -0.029 0.000 0.931 51 K CB -0.747 31.730 32.500 -0.038 0.000 0.714 51 K HN -0.593 7.553 8.250 -0.037 0.081 0.440 52 D N -2.773 117.613 120.400 -0.023 0.000 2.310 52 D HA -0.159 4.470 4.640 -0.018 0.000 0.212 52 D C 0.788 177.080 176.300 -0.015 0.000 0.965 52 D CA 1.999 55.988 54.000 -0.018 0.000 0.879 52 D CB 0.544 41.334 40.800 -0.017 0.000 0.921 52 D HN -0.624 7.655 8.370 -0.026 0.076 0.510 53 A N 0.184 122.995 122.820 -0.015 0.000 2.109 53 A HA 0.011 4.325 4.320 -0.011 0.000 0.220 53 A C 0.310 177.886 177.584 -0.012 0.000 1.613 53 A CA 0.957 52.986 52.037 -0.012 0.000 0.620 53 A CB 0.550 19.543 19.000 -0.012 0.000 1.212 53 A HN 0.026 8.011 8.150 -0.017 0.154 0.508 54 Q N 0.000 119.792 119.800 -0.013 0.000 0.000 54 Q HA 0.000 4.334 4.340 -0.010 0.000 0.000 54 Q CA 0.000 55.796 55.803 -0.012 0.000 0.000 54 Q CB 0.000 28.732 28.738 -0.011 0.000 0.000 54 Q HN 0.000 8.262 8.270 -0.014 0.000 0.000