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 1uo3_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQIEDKGEEI LSKLYHIENE LARIKKLLGE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.005 0.000 0.988 3 K CA 0.000 56.290 56.287 0.004 0.000 0.838 3 K CB 0.000 32.503 32.500 0.004 0.000 1.064 4 Q N 1.716 121.518 119.800 0.004 0.000 2.152 4 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 4 Q C 1.617 177.620 176.000 0.005 0.000 0.985 4 Q CA 2.223 58.028 55.803 0.004 0.000 0.863 4 Q CB -0.169 28.570 28.738 0.003 0.000 0.904 4 Q HN 0.620 nan 8.270 nan 0.000 0.422 5 I N -0.038 120.535 120.570 0.005 0.000 2.277 5 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 5 I C 2.305 178.426 176.117 0.006 0.000 1.094 5 I CA 0.925 62.228 61.300 0.005 0.000 1.393 5 I CB -0.245 37.757 38.000 0.004 0.000 1.078 5 I HN 0.275 nan 8.210 nan 0.000 0.417 6 E N 1.027 121.231 120.200 0.007 0.000 2.086 6 E HA -0.297 4.053 4.350 -0.000 0.000 0.200 6 E C 1.676 178.282 176.600 0.011 0.000 1.012 6 E CA 1.953 58.358 56.400 0.009 0.000 0.812 6 E CB 0.044 29.749 29.700 0.009 0.000 0.743 6 E HN 0.409 nan 8.360 nan 0.000 0.453 7 D N -0.104 120.302 120.400 0.010 0.000 2.117 7 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 7 D C 1.846 178.154 176.300 0.012 0.000 0.987 7 D CA 1.004 55.010 54.000 0.011 0.000 0.829 7 D CB -0.159 40.645 40.800 0.008 0.000 0.961 7 D HN -0.039 nan 8.370 nan 0.000 0.460 8 K N 0.793 121.199 120.400 0.010 0.000 2.057 8 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 8 K C 2.006 178.613 176.600 0.012 0.000 1.049 8 K CA 1.450 57.743 56.287 0.009 0.000 0.931 8 K CB -0.912 31.592 32.500 0.007 0.000 0.714 8 K HN 0.131 nan 8.250 nan 0.000 0.440 9 G N 1.157 109.964 108.800 0.011 0.000 2.599 9 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.219 9 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.219 9 G C 1.322 176.235 174.900 0.022 0.000 1.193 9 G CA 1.138 46.245 45.100 0.013 0.000 0.778 9 G HN 0.351 nan 8.290 nan 0.000 0.589 10 E N 0.290 120.506 120.200 0.028 0.000 2.085 10 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 10 E C 2.306 178.934 176.600 0.047 0.000 0.994 10 E CA 1.262 57.687 56.400 0.042 0.000 0.801 10 E CB -0.305 29.417 29.700 0.036 0.000 0.743 10 E HN 0.779 nan 8.360 nan 0.000 0.453 11 E N 0.672 120.891 120.200 0.032 0.000 2.072 11 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 11 E C 2.262 178.882 176.600 0.033 0.000 0.985 11 E CA 0.632 57.050 56.400 0.031 0.000 0.801 11 E CB -0.096 29.615 29.700 0.018 0.000 0.750 11 E HN 0.171 nan 8.360 nan 0.000 0.452 12 I N 0.762 121.346 120.570 0.023 0.000 2.208 12 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 12 I C 2.488 178.611 176.117 0.011 0.000 1.097 12 I CA 0.585 61.894 61.300 0.014 0.000 1.363 12 I CB -0.210 37.792 38.000 0.003 0.000 1.051 12 I HN 0.255 nan 8.210 nan 0.000 0.413 13 L N 0.080 121.314 121.223 0.019 0.000 2.083 13 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 13 L C 2.662 179.576 176.870 0.072 0.000 1.083 13 L CA 1.822 56.664 54.840 0.002 0.000 0.752 13 L CB -0.696 41.394 42.059 0.051 0.000 0.899 13 L HN 0.164 nan 8.230 nan 0.000 0.433 14 S N -1.046 114.740 115.700 0.143 0.000 2.370 14 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 14 S C 2.076 176.781 174.600 0.174 0.000 1.033 14 S CA 1.161 59.483 58.200 0.203 0.000 1.011 14 S CB -0.190 63.078 63.200 0.113 0.000 0.852 14 S HN 0.386 nan 8.310 nan 0.000 0.457 15 K N 1.293 121.754 120.400 0.100 0.000 2.097 15 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 15 K C 2.092 178.750 176.600 0.097 0.000 1.049 15 K CA 0.949 57.299 56.287 0.105 0.000 0.933 15 K CB -0.942 31.595 32.500 0.062 0.000 0.717 15 K HN 0.441 nan 8.250 nan 0.000 0.442 16 L N -0.378 120.850 121.223 0.008 0.000 2.046 16 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 16 L C 2.431 179.240 176.870 -0.101 0.000 1.077 16 L CA 1.346 56.135 54.840 -0.084 0.000 0.747 16 L CB -0.658 41.289 42.059 -0.187 0.000 0.896 16 L HN 0.071 nan 8.230 nan 0.000 0.432 17 Y N -0.956 119.370 120.300 0.044 0.000 2.181 17 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 17 Y C 2.868 178.797 175.900 0.048 0.000 1.146 17 Y CA 1.802 59.926 58.100 0.040 0.000 1.164 17 Y CB -0.742 37.745 38.460 0.044 0.000 0.982 17 Y HN 0.248 nan 8.280 nan 0.000 0.515 18 H N 0.055 119.216 119.070 0.151 0.000 2.353 18 H HA -0.150 4.406 4.556 0.000 0.000 0.300 18 H C 2.192 177.550 175.328 0.050 0.000 1.090 18 H CA 1.885 57.985 56.048 0.086 0.000 1.327 18 H CB -0.266 29.534 29.762 0.063 0.000 1.383 18 H HN 0.340 nan 8.280 nan 0.000 0.508 19 I N 1.169 121.687 120.570 -0.087 0.000 2.194 19 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 19 I C 2.523 178.566 176.117 -0.122 0.000 1.093 19 I CA 1.541 62.765 61.300 -0.127 0.000 1.355 19 I CB -0.257 37.721 38.000 -0.036 0.000 1.046 19 I HN 0.356 nan 8.210 nan 0.000 0.413 20 E N 0.548 120.709 120.200 -0.066 0.000 2.118 20 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 20 E C 1.876 178.449 176.600 -0.043 0.000 0.992 20 E CA 1.103 57.481 56.400 -0.037 0.000 0.804 20 E CB -0.145 29.562 29.700 0.010 0.000 0.741 20 E HN 0.515 nan 8.360 nan 0.000 0.458 21 N N 1.024 119.685 118.700 -0.066 0.000 2.120 21 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 21 N C 1.579 177.016 175.510 -0.122 0.000 1.024 21 N CA 1.033 54.038 53.050 -0.076 0.000 0.852 21 N CB -0.184 38.275 38.487 -0.047 0.000 1.003 21 N HN 0.309 nan 8.380 nan 0.000 0.424 22 E N 0.774 120.843 120.200 -0.219 0.000 2.077 22 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 22 E C 2.090 178.638 176.600 -0.086 0.000 0.989 22 E CA 0.591 56.892 56.400 -0.166 0.000 0.800 22 E CB -0.153 29.428 29.700 -0.199 0.000 0.746 22 E HN 0.273 nan 8.360 nan 0.000 0.452 23 L N 0.643 121.821 121.223 -0.076 0.000 2.131 23 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 23 L C 2.555 179.406 176.870 -0.032 0.000 1.092 23 L CA 0.905 55.718 54.840 -0.045 0.000 0.759 23 L CB -0.454 41.581 42.059 -0.040 0.000 0.903 23 L HN 0.158 nan 8.230 nan 0.000 0.435 24 A N 0.264 123.066 122.820 -0.030 0.000 1.877 24 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 24 A C 2.384 179.958 177.584 -0.017 0.000 1.186 24 A CA 1.403 53.429 52.037 -0.018 0.000 0.620 24 A CB -0.440 18.554 19.000 -0.011 0.000 0.822 24 A HN 0.317 nan 8.150 nan 0.000 0.443 25 R N -0.568 119.918 120.500 -0.023 0.000 2.083 25 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 25 R C 2.020 178.312 176.300 -0.014 0.000 1.137 25 R CA 1.736 57.826 56.100 -0.017 0.000 0.951 25 R CB -0.611 29.677 30.300 -0.018 0.000 0.851 25 R HN 0.563 nan 8.270 nan 0.000 0.434 26 I N 0.914 121.472 120.570 -0.019 0.000 2.226 26 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 26 I C 2.172 178.283 176.117 -0.011 0.000 1.100 26 I CA 1.443 62.734 61.300 -0.015 0.000 1.374 26 I CB -0.116 37.873 38.000 -0.018 0.000 1.057 26 I HN 0.075 nan 8.210 nan 0.000 0.413 27 K N 0.435 120.828 120.400 -0.012 0.000 2.211 27 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 27 K C 2.087 178.684 176.600 -0.006 0.000 1.050 27 K CA 1.000 57.282 56.287 -0.009 0.000 0.945 27 K CB -0.000 32.494 32.500 -0.009 0.000 0.732 27 K HN 0.145 nan 8.250 nan 0.000 0.451 28 K N 0.772 121.168 120.400 -0.006 0.000 2.031 28 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 28 K C 1.824 178.422 176.600 -0.003 0.000 1.049 28 K CA 0.840 57.125 56.287 -0.004 0.000 0.939 28 K CB 0.021 32.519 32.500 -0.004 0.000 0.717 28 K HN 0.002 nan 8.250 nan 0.000 0.438 29 L N 1.006 122.227 121.223 -0.004 0.000 2.129 29 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 29 L C 1.658 178.526 176.870 -0.003 0.000 1.087 29 L CA 0.983 55.822 54.840 -0.003 0.000 0.757 29 L CB -0.187 41.870 42.059 -0.003 0.000 0.896 29 L HN 0.230 nan 8.230 nan 0.000 0.434 30 L N -0.137 121.084 121.223 -0.004 0.000 2.653 30 L HA 0.178 4.518 4.340 -0.000 0.000 0.232 30 L C 1.335 178.203 176.870 -0.003 0.000 1.169 30 L CA -0.040 54.798 54.840 -0.003 0.000 0.951 30 L CB -0.705 41.351 42.059 -0.004 0.000 1.181 30 L HN 0.353 nan 8.230 nan 0.000 0.460 31 G N 1.495 110.293 108.800 -0.002 0.000 2.450 31 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.302 31 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.302 31 G C 0.243 175.142 174.900 -0.002 0.000 0.957 31 G CA 0.988 46.087 45.100 -0.002 0.000 1.005 31 G HN 0.673 nan 8.290 nan 0.000 0.514 32 E N 0.000 120.198 120.200 -0.003 0.000 2.725 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 32 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440