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 2rpw_1_X DATA FIRST_RESID 1 DATA SEQUENCE KKSHTASYLR LWALSLAHAQ LSSKK 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 4.193 4.320 -0.212 0.000 0.191 1 K C 0.000 176.536 176.600 -0.106 0.000 0.988 1 K CA 0.000 56.198 56.287 -0.149 0.000 0.838 1 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 2 K N 0.928 121.273 120.400 -0.092 0.000 2.513 2 K HA 0.233 4.531 4.320 -0.037 0.000 0.251 2 K C -0.011 176.596 176.600 0.012 0.000 0.939 2 K CA -0.647 55.615 56.287 -0.041 0.000 0.793 2 K CB 3.051 35.523 32.500 -0.047 0.000 1.241 2 K HN -0.134 8.047 8.250 -0.115 0.000 0.431 3 S N 1.449 117.187 115.700 0.062 0.000 2.500 3 S HA -0.260 4.236 4.470 0.043 0.000 0.239 3 S C 0.225 174.916 174.600 0.152 0.000 0.989 3 S CA 1.607 59.868 58.200 0.102 0.000 0.951 3 S CB 0.198 63.478 63.200 0.133 0.000 0.759 3 S HN 0.621 8.960 8.310 0.049 0.000 0.523 4 H N -1.906 117.155 119.070 -0.015 0.000 2.507 4 H HA 0.242 4.803 4.556 0.008 0.000 0.294 4 H C 0.140 175.479 175.328 0.018 0.000 1.064 4 H CA -0.079 55.971 56.048 0.003 0.000 1.138 4 H CB 0.367 30.131 29.762 0.004 0.000 1.515 4 H HN -0.325 8.030 8.280 0.238 0.068 0.547 5 T N 1.363 115.970 114.554 0.088 0.000 2.588 5 T HA -0.172 4.234 4.350 0.094 0.000 0.261 5 T C -0.086 174.685 174.700 0.119 0.000 1.069 5 T CA 2.118 64.265 62.100 0.078 0.000 1.172 5 T CB 0.652 69.520 68.868 -0.000 0.000 0.863 5 T HN -0.350 7.857 8.240 0.065 0.072 0.408 6 A N 0.520 123.381 122.820 0.069 0.000 1.888 6 A HA -0.227 4.109 4.320 0.026 0.000 0.243 6 A C -1.227 176.408 177.584 0.086 0.000 1.351 6 A CA 0.242 52.308 52.037 0.048 0.000 0.702 6 A CB -0.755 18.249 19.000 0.007 0.000 1.185 6 A HN 0.146 8.323 8.150 0.044 0.000 0.265 7 S N -2.782 112.971 115.700 0.089 0.000 3.521 7 S HA -0.293 4.235 4.470 0.095 0.000 0.328 7 S C -1.009 173.698 174.600 0.177 0.000 1.165 7 S CA 1.591 59.850 58.200 0.099 0.000 0.941 7 S CB -0.872 62.358 63.200 0.049 0.000 0.951 7 S HN 0.411 8.764 8.310 0.071 0.000 0.539 8 Y N 0.629 120.961 120.300 0.054 0.000 2.602 8 Y HA 0.153 4.753 4.550 0.084 0.000 0.373 8 Y C -1.672 174.324 175.900 0.160 0.000 0.960 8 Y CA -1.585 56.566 58.100 0.085 0.000 1.281 8 Y CB -1.079 37.419 38.460 0.063 0.000 1.308 8 Y HN -0.582 7.809 8.280 0.250 0.039 0.595 9 L N 0.207 121.683 121.223 0.421 0.000 2.966 9 L HA 0.140 4.906 4.340 0.711 0.000 0.262 9 L C 1.481 178.579 176.870 0.380 0.000 1.068 9 L CA 0.807 55.941 54.840 0.490 0.000 1.004 9 L CB 0.930 43.190 42.059 0.335 0.000 1.629 9 L HN -0.098 8.270 8.230 0.336 0.064 0.542 10 R N 0.636 121.277 120.500 0.236 0.000 2.112 10 R HA -0.328 4.063 4.340 0.085 0.000 0.242 10 R C 1.332 177.694 176.300 0.103 0.000 1.137 10 R CA 3.735 59.911 56.100 0.126 0.000 0.944 10 R CB -0.634 29.722 30.300 0.093 0.000 0.857 10 R HN 0.246 8.650 8.270 0.222 0.000 0.435 11 L N -4.469 116.872 121.223 0.196 0.000 2.270 11 L HA -0.155 4.210 4.340 0.041 0.000 0.210 11 L C 1.798 178.827 176.870 0.265 0.000 1.104 11 L CA 1.605 56.550 54.840 0.175 0.000 0.804 11 L CB -0.120 41.997 42.059 0.097 0.000 0.937 11 L HN -0.338 8.106 8.230 0.265 -0.055 0.450 12 W N -0.292 121.139 121.300 0.217 0.000 2.402 12 W HA -0.237 4.424 4.660 0.002 0.000 0.286 12 W C 0.377 176.868 176.519 -0.046 0.000 1.221 12 W CA 1.825 59.163 57.345 -0.012 0.000 1.257 12 W CB -0.759 28.571 29.460 -0.216 0.000 1.120 12 W HN -0.458 8.004 8.180 0.613 0.086 0.551 13 A N -1.748 120.648 122.820 -0.708 0.000 2.239 13 A HA -0.128 3.183 4.320 -1.682 0.000 0.209 13 A C 0.811 178.075 177.584 -0.534 0.000 1.171 13 A CA 2.147 53.599 52.037 -0.975 0.000 0.768 13 A CB -1.122 17.517 19.000 -0.601 0.000 0.790 13 A HN 0.331 8.267 8.150 -0.151 0.123 0.478 14 L N -3.639 117.352 121.223 -0.387 0.000 2.513 14 L HA 0.011 4.191 4.340 -0.267 0.000 0.222 14 L C 1.881 178.417 176.870 -0.557 0.000 1.096 14 L CA 1.151 55.782 54.840 -0.350 0.000 0.857 14 L CB 0.297 42.205 42.059 -0.252 0.000 1.026 14 L HN -0.690 7.167 8.230 -0.297 0.195 0.469 15 S N 0.726 116.136 115.700 -0.483 0.000 2.387 15 S HA -0.180 4.008 4.470 -0.469 0.000 0.226 15 S C 1.563 176.041 174.600 -0.203 0.000 1.026 15 S CA 2.978 60.984 58.200 -0.322 0.000 0.972 15 S CB 0.278 63.465 63.200 -0.022 0.000 0.814 15 S HN -0.665 7.218 8.310 -0.426 0.172 0.477 16 L N -3.652 117.337 121.223 -0.391 0.000 2.478 16 L HA 0.021 4.301 4.340 -0.099 0.000 0.223 16 L C 0.619 177.392 176.870 -0.162 0.000 1.140 16 L CA 1.813 56.504 54.840 -0.248 0.000 0.842 16 L CB -0.706 41.130 42.059 -0.370 0.000 0.953 16 L HN -0.083 7.723 8.230 -0.707 0.000 0.452 17 A N -1.152 121.558 122.820 -0.183 0.000 2.081 17 A HA -0.170 4.114 4.320 -0.060 0.000 0.214 17 A C 1.563 179.203 177.584 0.094 0.000 1.158 17 A CA 2.307 54.306 52.037 -0.063 0.000 0.724 17 A CB -0.617 18.335 19.000 -0.080 0.000 0.826 17 A HN 0.194 8.067 8.150 -0.295 0.100 0.463 18 H N -2.302 116.735 119.070 -0.055 0.000 2.555 18 H HA -0.181 4.365 4.556 -0.018 0.000 0.269 18 H C -0.280 175.039 175.328 -0.015 0.000 0.988 18 H CA 1.089 57.124 56.048 -0.021 0.000 1.178 18 H CB 0.242 30.006 29.762 0.003 0.000 1.373 18 H HN 0.021 8.049 8.280 -0.026 0.237 0.588 19 A N -3.190 119.683 122.820 0.089 0.000 2.085 19 A HA 0.016 4.370 4.320 0.058 0.000 0.208 19 A C 0.769 178.367 177.584 0.023 0.000 1.191 19 A CA 1.238 53.303 52.037 0.047 0.000 0.799 19 A CB 1.122 20.141 19.000 0.031 0.000 0.877 19 A HN 0.056 8.098 8.150 0.048 0.136 0.473 20 Q N -0.591 119.215 119.800 0.010 0.000 2.137 20 Q HA -0.122 4.218 4.340 -0.001 0.000 0.198 20 Q C 1.604 177.608 176.000 0.006 0.000 0.960 20 Q CA 2.272 58.075 55.803 -0.001 0.000 0.847 20 Q CB 0.206 28.933 28.738 -0.018 0.000 0.915 20 Q HN -0.334 7.737 8.270 0.009 0.204 0.448 21 L N 0.295 121.528 121.223 0.016 0.000 2.934 21 L HA -0.002 4.340 4.340 0.003 0.000 0.233 21 L C -0.872 176.000 176.870 0.004 0.000 1.358 21 L CA -0.135 54.710 54.840 0.008 0.000 1.233 21 L CB -1.316 40.749 42.059 0.009 0.000 1.594 21 L HN -0.359 7.890 8.230 0.030 0.000 0.439 22 S N -1.059 114.646 115.700 0.007 0.000 2.067 22 S HA 0.136 4.605 4.470 -0.001 0.000 0.249 22 S C 0.407 175.012 174.600 0.008 0.000 0.916 22 S CA 1.116 59.320 58.200 0.006 0.000 1.458 22 S CB 2.150 65.358 63.200 0.013 0.000 1.037 22 S HN -0.192 8.021 8.310 0.008 0.102 0.483 23 S N -0.400 115.306 115.700 0.010 0.000 2.614 23 S HA 0.093 4.569 4.470 0.009 0.000 0.230 23 S C 0.541 175.144 174.600 0.005 0.000 0.952 23 S CA 1.337 59.542 58.200 0.009 0.000 0.949 23 S CB 0.260 63.466 63.200 0.011 0.000 0.786 23 S HN -0.216 8.101 8.310 0.011 0.000 0.478 24 K N -0.099 120.303 120.400 0.003 0.000 2.121 24 K HA -0.055 4.266 4.320 0.001 0.000 0.203 24 K C -0.153 176.447 176.600 0.001 0.000 1.041 24 K CA -0.553 55.734 56.287 0.001 0.000 0.969 24 K CB 0.318 32.818 32.500 -0.001 0.000 0.799 24 K HN -0.231 7.935 8.250 0.003 0.086 0.456 25 K N 0.000 120.400 120.400 0.000 0.000 0.000 25 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 25 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 25 K CB 0.000 32.501 32.500 0.001 0.000 0.000 25 K HN 0.000 8.250 8.250 -0.000 0.000 0.000