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_A DATA FIRST_RESID 2 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 M N 1.345 120.946 119.600 0.003 0.000 2.213 3 M HA -0.003 4.479 4.480 0.003 0.000 0.263 3 M C 1.954 178.256 176.300 0.003 0.000 1.062 3 M CA 1.911 57.213 55.300 0.003 0.000 1.105 3 M CB -0.324 32.277 32.600 0.003 0.000 1.385 3 M HN 0.528 nan 8.290 nan 0.000 0.417 4 R N 0.034 120.536 120.500 0.003 0.000 2.092 4 R HA -0.074 4.267 4.340 0.003 0.000 0.231 4 R C 1.977 178.279 176.300 0.004 0.000 1.119 4 R CA 1.928 58.030 56.100 0.003 0.000 0.970 4 R CB -0.669 29.633 30.300 0.003 0.000 0.864 4 R HN 0.609 nan 8.270 nan 0.000 0.440 5 Q N -0.352 119.450 119.800 0.003 0.000 2.124 5 Q HA -0.119 4.222 4.340 0.003 0.000 0.202 5 Q C 2.147 178.150 176.000 0.004 0.000 0.977 5 Q CA 1.844 57.649 55.803 0.004 0.000 0.850 5 Q CB -0.166 28.574 28.738 0.003 0.000 0.901 5 Q HN 0.391 nan 8.270 nan 0.000 0.429 6 I N 0.673 121.246 120.570 0.004 0.000 2.252 6 I HA -0.256 3.915 4.170 0.003 0.000 0.245 6 I C 1.980 178.101 176.117 0.007 0.000 1.102 6 I CA 1.233 62.536 61.300 0.005 0.000 1.385 6 I CB -0.175 37.828 38.000 0.004 0.000 1.064 6 I HN 0.210 nan 8.210 nan 0.000 0.414 7 E N 0.699 120.903 120.200 0.007 0.000 2.077 7 E HA -0.224 4.128 4.350 0.003 0.000 0.193 7 E C 1.698 178.304 176.600 0.009 0.000 0.989 7 E CA 1.312 57.717 56.400 0.008 0.000 0.800 7 E CB -0.067 29.637 29.700 0.007 0.000 0.746 7 E HN 0.427 nan 8.360 nan 0.000 0.452 8 D N 0.203 120.608 120.400 0.008 0.000 2.117 8 D HA -0.148 4.494 4.640 0.003 0.000 0.197 8 D C 1.966 178.272 176.300 0.010 0.000 0.987 8 D CA 0.897 54.902 54.000 0.008 0.000 0.829 8 D CB -0.113 40.691 40.800 0.006 0.000 0.961 8 D HN -0.060 nan 8.370 nan 0.000 0.460 9 R N 0.755 121.261 120.500 0.009 0.000 2.081 9 R HA 0.003 4.345 4.340 0.003 0.000 0.235 9 R C 2.273 178.581 176.300 0.013 0.000 1.131 9 R CA 0.909 57.015 56.100 0.010 0.000 0.960 9 R CB -0.819 29.486 30.300 0.008 0.000 0.856 9 R HN 0.185 nan 8.270 nan 0.000 0.436 10 L N 0.206 121.437 121.223 0.013 0.000 2.083 10 L HA -0.158 4.184 4.340 0.003 0.000 0.209 10 L C 2.257 179.142 176.870 0.025 0.000 1.083 10 L CA 1.741 56.591 54.840 0.017 0.000 0.752 10 L CB -0.428 41.640 42.059 0.015 0.000 0.899 10 L HN 0.343 nan 8.230 nan 0.000 0.433 11 E N -0.099 120.115 120.200 0.024 0.000 2.072 11 E HA -0.220 4.131 4.350 0.003 0.000 0.191 11 E C 2.068 178.689 176.600 0.036 0.000 0.985 11 E CA 1.084 57.502 56.400 0.031 0.000 0.801 11 E CB 0.014 29.727 29.700 0.021 0.000 0.750 11 E HN 0.522 nan 8.360 nan 0.000 0.452 12 E N 0.647 120.862 120.200 0.026 0.000 2.072 12 E HA -0.157 4.195 4.350 0.003 0.000 0.191 12 E C 2.098 178.718 176.600 0.033 0.000 0.985 12 E CA 0.743 57.158 56.400 0.025 0.000 0.801 12 E CB -0.034 29.676 29.700 0.016 0.000 0.750 12 E HN 0.238 nan 8.360 nan 0.000 0.452 13 I N 0.578 121.166 120.570 0.030 0.000 2.226 13 I HA -0.269 3.902 4.170 0.003 0.000 0.245 13 I C 1.969 178.110 176.117 0.040 0.000 1.100 13 I CA 0.612 61.929 61.300 0.028 0.000 1.374 13 I CB -0.059 37.951 38.000 0.017 0.000 1.057 13 I HN 0.138 nan 8.210 nan 0.000 0.413 14 L N 0.020 121.278 121.223 0.058 0.000 2.046 14 L HA -0.208 4.134 4.340 0.003 0.000 0.208 14 L C 2.732 179.724 176.870 0.204 0.000 1.077 14 L CA 1.753 56.658 54.840 0.108 0.000 0.747 14 L CB -1.198 40.942 42.059 0.135 0.000 0.896 14 L HN 0.200 nan 8.230 nan 0.000 0.432 15 S N -0.747 115.040 115.700 0.145 0.000 2.359 15 S HA -0.263 4.208 4.470 0.003 0.000 0.224 15 S C 2.185 176.874 174.600 0.149 0.000 1.035 15 S CA 1.741 60.022 58.200 0.134 0.000 1.018 15 S CB -0.111 63.124 63.200 0.058 0.000 0.876 15 S HN 0.295 nan 8.310 nan 0.000 0.448 16 K N 1.126 121.590 120.400 0.106 0.000 2.057 16 K HA 0.135 4.457 4.320 0.003 0.000 0.206 16 K C 2.042 178.714 176.600 0.119 0.000 1.050 16 K CA 1.347 57.707 56.287 0.121 0.000 0.935 16 K CB -0.759 31.788 32.500 0.078 0.000 0.715 16 K HN 0.461 nan 8.250 nan 0.000 0.439 17 L N -0.016 121.239 121.223 0.054 0.000 2.083 17 L HA -0.200 4.142 4.340 0.003 0.000 0.209 17 L C 2.404 179.246 176.870 -0.047 0.000 1.083 17 L CA 1.216 56.041 54.840 -0.027 0.000 0.752 17 L CB -0.520 41.480 42.059 -0.099 0.000 0.899 17 L HN 0.399 nan 8.230 nan 0.000 0.433 18 H N -1.600 117.501 119.070 0.051 0.000 2.389 18 H HA -0.187 4.370 4.556 0.001 0.000 0.299 18 H C 2.121 177.499 175.328 0.083 0.000 1.081 18 H CA 1.534 57.613 56.048 0.052 0.000 1.345 18 H CB -0.096 29.694 29.762 0.047 0.000 1.393 18 H HN 0.482 nan 8.280 nan 0.000 0.520 19 H N 0.566 119.703 119.070 0.112 0.000 2.357 19 H HA -0.064 4.493 4.556 0.001 0.000 0.301 19 H C 2.301 177.650 175.328 0.034 0.000 1.082 19 H CA 0.956 57.041 56.048 0.061 0.000 1.342 19 H CB 0.151 29.939 29.762 0.044 0.000 1.389 19 H HN 0.216 nan 8.280 nan 0.000 0.511 20 I N 0.246 120.779 120.570 -0.060 0.000 2.208 20 I HA -0.345 3.826 4.170 0.003 0.000 0.245 20 I C 2.851 178.910 176.117 -0.097 0.000 1.097 20 I CA 0.976 62.202 61.300 -0.123 0.000 1.363 20 I CB -0.308 37.662 38.000 -0.051 0.000 1.051 20 I HN 0.383 nan 8.210 nan 0.000 0.413 21 C N 0.703 119.973 119.300 -0.050 0.000 2.432 21 C HA -0.143 4.318 4.460 0.003 0.000 0.277 21 C C 2.636 177.610 174.990 -0.026 0.000 1.249 21 C CA 0.859 59.857 59.018 -0.033 0.000 1.725 21 C CB -1.422 26.308 27.740 -0.017 0.000 2.028 21 C HN 0.550 nan 8.230 nan 0.000 0.477 22 N N 0.951 119.644 118.700 -0.011 0.000 2.104 22 N HA -0.120 4.622 4.740 0.003 0.000 0.190 22 N C 1.662 177.137 175.510 -0.059 0.000 1.024 22 N CA 1.244 54.289 53.050 -0.009 0.000 0.853 22 N CB -0.484 38.025 38.487 0.037 0.000 1.008 22 N HN 0.567 nan 8.380 nan 0.000 0.424 23 E N 0.604 120.720 120.200 -0.140 0.000 2.107 23 E HA 0.014 4.366 4.350 0.003 0.000 0.191 23 E C 2.247 178.797 176.600 -0.084 0.000 0.982 23 E CA 0.233 56.546 56.400 -0.145 0.000 0.809 23 E CB -0.177 29.370 29.700 -0.255 0.000 0.756 23 E HN 0.386 nan 8.360 nan 0.000 0.459 24 L N 0.393 121.572 121.223 -0.073 0.000 2.093 24 L HA -0.098 4.244 4.340 0.003 0.000 0.208 24 L C 2.487 179.338 176.870 -0.032 0.000 1.085 24 L CA 1.004 55.816 54.840 -0.047 0.000 0.755 24 L CB -0.449 41.585 42.059 -0.042 0.000 0.904 24 L HN 0.043 nan 8.230 nan 0.000 0.435 25 A N 0.036 122.840 122.820 -0.027 0.000 1.930 25 A HA -0.230 4.091 4.320 0.003 0.000 0.217 25 A C 2.422 179.998 177.584 -0.014 0.000 1.175 25 A CA 1.606 53.634 52.037 -0.015 0.000 0.627 25 A CB -0.507 18.490 19.000 -0.006 0.000 0.815 25 A HN 0.317 nan 8.150 nan 0.000 0.443 26 R N -0.335 120.154 120.500 -0.019 0.000 2.073 26 R HA -0.056 4.286 4.340 0.003 0.000 0.234 26 R C 1.939 178.230 176.300 -0.015 0.000 1.134 26 R CA 1.676 57.767 56.100 -0.014 0.000 0.952 26 R CB -0.382 29.908 30.300 -0.017 0.000 0.850 26 R HN 0.545 nan 8.270 nan 0.000 0.433 27 I N 0.233 120.790 120.570 -0.021 0.000 2.226 27 I HA -0.297 3.875 4.170 0.003 0.000 0.245 27 I C 2.752 178.861 176.117 -0.013 0.000 1.100 27 I CA 1.273 62.563 61.300 -0.018 0.000 1.374 27 I CB -0.296 37.690 38.000 -0.023 0.000 1.057 27 I HN 0.253 nan 8.210 nan 0.000 0.413 28 R N 0.493 120.985 120.500 -0.013 0.000 2.081 28 R HA -0.200 4.142 4.340 0.003 0.000 0.235 28 R C 2.667 178.963 176.300 -0.007 0.000 1.131 28 R CA 1.644 57.738 56.100 -0.010 0.000 0.960 28 R CB -0.174 30.120 30.300 -0.010 0.000 0.856 28 R HN 0.086 nan 8.270 nan 0.000 0.436 29 R N 0.521 121.018 120.500 -0.006 0.000 2.081 29 R HA -0.005 4.336 4.340 0.003 0.000 0.235 29 R C 2.332 178.630 176.300 -0.003 0.000 1.131 29 R CA 1.645 57.743 56.100 -0.004 0.000 0.960 29 R CB -1.068 29.230 30.300 -0.002 0.000 0.856 29 R HN 0.417 nan 8.270 nan 0.000 0.436 30 L N 0.333 121.554 121.223 -0.005 0.000 2.046 30 L HA -0.063 4.278 4.340 0.003 0.000 0.208 30 L C 2.698 179.566 176.870 -0.004 0.000 1.077 30 L CA 1.597 56.435 54.840 -0.004 0.000 0.747 30 L CB -0.520 41.536 42.059 -0.005 0.000 0.896 30 L HN 0.246 nan 8.230 nan 0.000 0.432 31 L N -0.324 120.896 121.223 -0.005 0.000 2.141 31 L HA -0.107 4.235 4.340 0.003 0.000 0.209 31 L C 2.531 179.399 176.870 -0.003 0.000 1.094 31 L CA 1.201 56.038 54.840 -0.004 0.000 0.763 31 L CB -0.901 41.155 42.059 -0.006 0.000 0.908 31 L HN 0.315 nan 8.230 nan 0.000 0.437 32 G N -0.137 108.661 108.800 -0.003 0.000 2.572 32 G HA2 -0.167 3.794 3.960 0.003 0.000 0.216 32 G HA3 -0.167 3.794 3.960 0.003 0.000 0.216 32 G C 1.215 176.114 174.900 -0.002 0.000 1.133 32 G CA 0.396 45.495 45.100 -0.002 0.000 0.791 32 G HN 0.611 nan 8.290 nan 0.000 0.538 33 E N 0.170 120.369 120.200 -0.002 0.000 2.476 33 E HA 0.203 4.554 4.350 0.003 0.000 0.196 33 E C 0.861 177.461 176.600 -0.001 0.000 1.029 33 E CA -0.597 55.802 56.400 -0.001 0.000 0.896 33 E CB 0.244 29.943 29.700 -0.001 0.000 1.012 33 E HN 0.231 nan 8.360 nan 0.000 0.475 34 R N 0.000 120.499 120.500 -0.001 0.000 2.786 34 R HA 0.000 4.342 4.340 0.003 0.000 0.208 34 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 34 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535