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 1w5k_1_D DATA FIRST_RESID 1 DATA SEQUENCE RMRQIEDRLE EILSKLHHIC NELARIRRLL GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N 1.968 121.569 119.600 0.002 0.000 2.254 2 M HA 0.143 4.623 4.480 0.000 0.000 0.265 2 M C 2.420 178.721 176.300 0.002 0.000 1.066 2 M CA 2.748 58.049 55.300 0.002 0.000 1.123 2 M CB -0.383 32.217 32.600 0.002 0.000 1.388 2 M HN 0.657 nan 8.290 nan 0.000 0.425 3 R N -0.330 120.172 120.500 0.002 0.000 2.115 3 R HA -0.098 4.242 4.340 0.000 0.000 0.230 3 R C 1.953 178.255 176.300 0.003 0.000 1.111 3 R CA 2.012 58.114 56.100 0.003 0.000 0.976 3 R CB -2.083 28.219 30.300 0.003 0.000 0.870 3 R HN 0.656 nan 8.270 nan 0.000 0.445 4 Q N 0.210 120.012 119.800 0.003 0.000 2.050 4 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 4 Q C 2.349 178.351 176.000 0.004 0.000 0.980 4 Q CA 1.713 57.518 55.803 0.004 0.000 0.840 4 Q CB -0.452 28.288 28.738 0.004 0.000 0.898 4 Q HN 0.810 nan 8.270 nan 0.000 0.424 5 I N 0.252 120.824 120.570 0.003 0.000 2.286 5 I HA -0.233 3.937 4.170 0.000 0.000 0.248 5 I C 2.617 178.736 176.117 0.004 0.000 1.115 5 I CA 1.874 63.176 61.300 0.003 0.000 1.392 5 I CB -0.329 37.673 38.000 0.002 0.000 1.065 5 I HN 0.424 nan 8.210 nan 0.000 0.418 6 E N 0.650 120.852 120.200 0.004 0.000 2.077 6 E HA -0.225 4.125 4.350 0.000 0.000 0.193 6 E C 1.727 178.331 176.600 0.006 0.000 0.989 6 E CA 1.334 57.737 56.400 0.004 0.000 0.800 6 E CB -0.006 29.696 29.700 0.004 0.000 0.746 6 E HN 0.423 nan 8.360 nan 0.000 0.452 7 D N -0.155 120.248 120.400 0.006 0.000 2.144 7 D HA -0.105 4.535 4.640 0.000 0.000 0.199 7 D C 2.150 178.456 176.300 0.009 0.000 0.984 7 D CA 0.666 54.671 54.000 0.008 0.000 0.834 7 D CB -0.109 40.696 40.800 0.007 0.000 0.955 7 D HN -0.067 nan 8.370 nan 0.000 0.465 8 R N 0.071 120.576 120.500 0.008 0.000 2.092 8 R HA 0.071 4.411 4.340 0.000 0.000 0.231 8 R C 2.677 178.982 176.300 0.008 0.000 1.119 8 R CA 0.284 56.389 56.100 0.008 0.000 0.970 8 R CB -1.126 29.178 30.300 0.006 0.000 0.864 8 R HN 0.358 nan 8.270 nan 0.000 0.440 9 L N 0.360 121.587 121.223 0.006 0.000 2.093 9 L HA -0.091 4.249 4.340 0.000 0.000 0.208 9 L C 2.748 179.624 176.870 0.009 0.000 1.085 9 L CA 1.521 56.364 54.840 0.005 0.000 0.755 9 L CB -0.434 41.627 42.059 0.004 0.000 0.904 9 L HN 0.243 nan 8.230 nan 0.000 0.435 10 E N 0.669 120.876 120.200 0.012 0.000 2.106 10 E HA -0.222 4.128 4.350 0.000 0.000 0.192 10 E C 1.967 178.578 176.600 0.019 0.000 0.984 10 E CA 1.329 57.739 56.400 0.016 0.000 0.806 10 E CB 0.085 29.793 29.700 0.013 0.000 0.750 10 E HN 0.394 nan 8.360 nan 0.000 0.458 11 E N -0.233 119.979 120.200 0.019 0.000 2.077 11 E HA -0.144 4.206 4.350 0.000 0.000 0.193 11 E C 2.134 178.750 176.600 0.027 0.000 0.989 11 E CA 1.282 57.698 56.400 0.026 0.000 0.800 11 E CB -0.136 29.579 29.700 0.024 0.000 0.746 11 E HN 0.343 nan 8.360 nan 0.000 0.452 12 I N 0.782 121.362 120.570 0.016 0.000 2.226 12 I HA -0.275 3.895 4.170 0.000 0.000 0.245 12 I C 2.270 178.386 176.117 -0.001 0.000 1.100 12 I CA 0.873 62.178 61.300 0.008 0.000 1.374 12 I CB -0.116 37.883 38.000 -0.001 0.000 1.057 12 I HN 0.121 nan 8.210 nan 0.000 0.413 13 L N -0.306 120.920 121.223 0.005 0.000 2.046 13 L HA -0.253 4.087 4.340 0.000 0.000 0.208 13 L C 2.757 179.656 176.870 0.049 0.000 1.077 13 L CA 1.499 56.348 54.840 0.016 0.000 0.747 13 L CB -0.461 41.635 42.059 0.061 0.000 0.896 13 L HN 0.241 nan 8.230 nan 0.000 0.432 14 S N -0.286 115.430 115.700 0.027 0.000 2.370 14 S HA -0.217 4.253 4.470 0.000 0.000 0.226 14 S C 1.982 176.544 174.600 -0.063 0.000 1.033 14 S CA 1.485 59.657 58.200 -0.047 0.000 1.011 14 S CB -0.021 63.175 63.200 -0.007 0.000 0.852 14 S HN 0.333 nan 8.310 nan 0.000 0.457 15 K N 0.419 120.852 120.400 0.054 0.000 2.097 15 K HA 0.068 4.388 4.320 0.000 0.000 0.205 15 K C 2.124 178.764 176.600 0.066 0.000 1.050 15 K CA 1.105 57.464 56.287 0.119 0.000 0.938 15 K CB -0.268 32.282 32.500 0.083 0.000 0.718 15 K HN 0.358 nan 8.250 nan 0.000 0.442 16 L N 0.349 121.565 121.223 -0.012 0.000 2.056 16 L HA -0.169 4.171 4.340 0.000 0.000 0.207 16 L C 2.498 179.311 176.870 -0.094 0.000 1.078 16 L CA 1.052 55.849 54.840 -0.072 0.000 0.749 16 L CB -0.464 41.507 42.059 -0.148 0.000 0.901 16 L HN 0.339 nan 8.230 nan 0.000 0.433 17 H N -0.894 118.136 119.070 -0.066 0.000 2.353 17 H HA -0.161 4.395 4.556 0.000 0.000 0.300 17 H C 2.231 177.529 175.328 -0.050 0.000 1.090 17 H CA 1.697 57.692 56.048 -0.088 0.000 1.327 17 H CB -0.216 29.453 29.762 -0.154 0.000 1.383 17 H HN 0.508 nan 8.280 nan 0.000 0.508 18 H N -0.153 118.986 119.070 0.116 0.000 2.353 18 H HA -0.078 4.478 4.556 0.000 0.000 0.300 18 H C 2.486 177.837 175.328 0.040 0.000 1.090 18 H CA 1.057 57.143 56.048 0.063 0.000 1.327 18 H CB 0.133 29.921 29.762 0.043 0.000 1.383 18 H HN 0.196 nan 8.280 nan 0.000 0.508 19 I N -0.148 120.511 120.570 0.148 0.000 2.226 19 I HA -0.324 3.846 4.170 0.000 0.000 0.245 19 I C 2.250 178.399 176.117 0.053 0.000 1.100 19 I CA 0.725 62.071 61.300 0.075 0.000 1.374 19 I CB -0.190 37.834 38.000 0.040 0.000 1.057 19 I HN 0.432 nan 8.210 nan 0.000 0.413 20 C N 0.898 120.223 119.300 0.042 0.000 2.413 20 C HA -0.173 4.287 4.460 0.000 0.000 0.276 20 C C 2.618 177.642 174.990 0.056 0.000 1.236 20 C CA 0.980 60.020 59.018 0.037 0.000 1.735 20 C CB -1.502 26.260 27.740 0.037 0.000 2.031 20 C HN 0.563 nan 8.230 nan 0.000 0.474 21 N N 0.818 119.567 118.700 0.083 0.000 2.149 21 N HA -0.140 4.600 4.740 0.000 0.000 0.188 21 N C 1.688 177.233 175.510 0.058 0.000 1.019 21 N CA 1.430 54.526 53.050 0.077 0.000 0.857 21 N CB -0.559 37.992 38.487 0.107 0.000 0.997 21 N HN 0.581 nan 8.380 nan 0.000 0.426 22 E N 0.874 121.109 120.200 0.059 0.000 2.158 22 E HA 0.066 4.416 4.350 0.000 0.000 0.191 22 E C 1.979 178.596 176.600 0.028 0.000 0.982 22 E CA 0.451 56.874 56.400 0.039 0.000 0.823 22 E CB -0.227 29.494 29.700 0.035 0.000 0.766 22 E HN 0.308 nan 8.360 nan 0.000 0.468 23 L N -0.273 120.967 121.223 0.028 0.000 2.093 23 L HA -0.052 4.288 4.340 0.000 0.000 0.208 23 L C 2.424 179.305 176.870 0.018 0.000 1.085 23 L CA 1.013 55.864 54.840 0.019 0.000 0.755 23 L CB -0.504 41.564 42.059 0.015 0.000 0.904 23 L HN 0.177 nan 8.230 nan 0.000 0.435 24 A N 0.116 122.950 122.820 0.023 0.000 1.902 24 A HA -0.238 4.082 4.320 0.000 0.000 0.217 24 A C 2.434 180.029 177.584 0.018 0.000 1.181 24 A CA 1.667 53.717 52.037 0.021 0.000 0.623 24 A CB -0.553 18.463 19.000 0.026 0.000 0.818 24 A HN 0.332 nan 8.150 nan 0.000 0.443 25 R N -0.242 120.270 120.500 0.020 0.000 2.083 25 R HA -0.121 4.219 4.340 0.000 0.000 0.237 25 R C 1.984 178.291 176.300 0.012 0.000 1.137 25 R CA 1.927 58.037 56.100 0.016 0.000 0.951 25 R CB -0.429 29.882 30.300 0.018 0.000 0.851 25 R HN 0.544 nan 8.270 nan 0.000 0.434 26 I N 0.620 121.198 120.570 0.012 0.000 2.208 26 I HA -0.310 3.860 4.170 0.000 0.000 0.245 26 I C 2.884 179.005 176.117 0.008 0.000 1.097 26 I CA 1.116 62.422 61.300 0.009 0.000 1.363 26 I CB -0.402 37.604 38.000 0.009 0.000 1.051 26 I HN 0.270 nan 8.210 nan 0.000 0.413 27 R N 1.455 121.961 120.500 0.009 0.000 2.083 27 R HA -0.183 4.157 4.340 0.000 0.000 0.237 27 R C 2.338 178.642 176.300 0.007 0.000 1.137 27 R CA 1.732 57.837 56.100 0.008 0.000 0.951 27 R CB -0.325 29.980 30.300 0.009 0.000 0.851 27 R HN 0.342 nan 8.270 nan 0.000 0.434 28 R N 0.073 120.578 120.500 0.008 0.000 2.081 28 R HA -0.079 4.261 4.340 0.000 0.000 0.235 28 R C 2.542 178.846 176.300 0.006 0.000 1.131 28 R CA 1.501 57.605 56.100 0.007 0.000 0.960 28 R CB -0.375 29.930 30.300 0.009 0.000 0.856 28 R HN 0.239 nan 8.270 nan 0.000 0.436 29 L N 0.652 121.879 121.223 0.006 0.000 2.017 29 L HA -0.204 4.136 4.340 0.000 0.000 0.208 29 L C 2.434 179.307 176.870 0.004 0.000 1.073 29 L CA 1.244 56.087 54.840 0.005 0.000 0.745 29 L CB -0.500 41.562 42.059 0.005 0.000 0.894 29 L HN 0.213 nan 8.230 nan 0.000 0.432 30 L N -0.325 120.901 121.223 0.004 0.000 2.081 30 L HA -0.196 4.144 4.340 0.000 0.000 0.212 30 L C 2.507 179.379 176.870 0.003 0.000 1.080 30 L CA 1.455 56.297 54.840 0.004 0.000 0.754 30 L CB -1.127 40.934 42.059 0.004 0.000 0.893 30 L HN 0.378 nan 8.230 nan 0.000 0.433 31 G N -1.142 107.660 108.800 0.004 0.000 2.598 31 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 31 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 31 G C 1.238 176.140 174.900 0.003 0.000 1.131 31 G CA 0.301 45.404 45.100 0.004 0.000 0.785 31 G HN 0.335 nan 8.290 nan 0.000 0.539 32 E N -0.178 120.024 120.200 0.003 0.000 2.465 32 E HA 0.259 4.609 4.350 0.000 0.000 0.195 32 E C 1.173 177.774 176.600 0.002 0.000 1.028 32 E CA -0.383 56.019 56.400 0.003 0.000 0.899 32 E CB 0.368 30.070 29.700 0.003 0.000 1.032 32 E HN 0.514 nan 8.360 nan 0.000 0.468 33 R N 0.000 120.501 120.500 0.002 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 56.101 56.100 0.002 0.000 0.921 33 R CB 0.000 30.301 30.300 0.002 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535