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 1ce9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSVKELEDKV EELLSKNYHL ENEVARLKKL VGER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N -0.740 114.959 115.700 -0.001 0.000 2.593 2 S HA 0.454 4.917 4.470 -0.012 0.000 0.269 2 S C 1.116 175.715 174.600 -0.002 0.000 1.334 2 S CA -0.516 57.683 58.200 -0.001 0.000 1.015 2 S CB 1.296 64.496 63.200 -0.001 0.000 0.912 2 S HN 0.417 nan 8.310 nan 0.000 0.541 3 V N 1.615 121.528 119.914 -0.001 0.000 2.490 3 V HA -0.137 3.976 4.120 -0.012 0.000 0.250 3 V C 2.643 178.736 176.094 -0.002 0.000 1.061 3 V CA 2.335 64.635 62.300 -0.002 0.000 1.064 3 V CB -0.971 30.851 31.823 -0.001 0.000 0.670 3 V HN 1.028 nan 8.190 nan 0.000 0.461 4 K N 1.083 121.482 120.400 -0.001 0.000 2.097 4 K HA -0.227 4.086 4.320 -0.012 0.000 0.205 4 K C 2.031 178.631 176.600 -0.001 0.000 1.050 4 K CA 2.097 58.384 56.287 -0.000 0.000 0.938 4 K CB -0.309 32.191 32.500 0.000 0.000 0.718 4 K HN 0.540 nan 8.250 nan 0.000 0.442 5 E N 0.037 120.236 120.200 -0.001 0.000 2.106 5 E HA -0.134 4.209 4.350 -0.012 0.000 0.192 5 E C 1.798 178.396 176.600 -0.003 0.000 0.984 5 E CA 1.113 57.512 56.400 -0.002 0.000 0.806 5 E CB -0.074 29.625 29.700 -0.002 0.000 0.750 5 E HN 0.383 nan 8.360 nan 0.000 0.458 6 L N 0.393 121.614 121.223 -0.004 0.000 2.072 6 L HA -0.103 4.230 4.340 -0.012 0.000 0.205 6 L C 2.400 179.267 176.870 -0.006 0.000 1.079 6 L CA 1.238 56.075 54.840 -0.005 0.000 0.752 6 L CB -0.288 41.768 42.059 -0.005 0.000 0.906 6 L HN 0.157 nan 8.230 nan 0.000 0.436 7 E N 0.049 120.246 120.200 -0.005 0.000 2.110 7 E HA -0.222 4.121 4.350 -0.012 0.000 0.193 7 E C 1.634 178.231 176.600 -0.005 0.000 0.988 7 E CA 1.246 57.643 56.400 -0.005 0.000 0.804 7 E CB 0.006 29.704 29.700 -0.002 0.000 0.745 7 E HN 0.407 nan 8.360 nan 0.000 0.458 8 D N 0.266 120.664 120.400 -0.003 0.000 2.178 8 D HA -0.132 4.501 4.640 -0.012 0.000 0.202 8 D C 1.790 178.088 176.300 -0.004 0.000 0.974 8 D CA 0.926 54.926 54.000 -0.001 0.000 0.841 8 D CB -0.004 40.796 40.800 0.001 0.000 0.953 8 D HN -0.063 nan 8.370 nan 0.000 0.478 9 K N 0.520 120.917 120.400 -0.006 0.000 2.155 9 K HA -0.018 4.295 4.320 -0.012 0.000 0.203 9 K C 1.754 178.345 176.600 -0.015 0.000 1.052 9 K CA 0.596 56.878 56.287 -0.009 0.000 0.948 9 K CB -0.356 32.139 32.500 -0.009 0.000 0.728 9 K HN -0.059 nan 8.250 nan 0.000 0.448 10 V N 1.217 121.121 119.914 -0.017 0.000 2.270 10 V HA -0.213 3.900 4.120 -0.012 0.000 0.245 10 V C 2.003 178.078 176.094 -0.032 0.000 1.043 10 V CA 2.125 64.409 62.300 -0.027 0.000 1.014 10 V CB -0.437 31.372 31.823 -0.024 0.000 0.645 10 V HN 0.402 nan 8.190 nan 0.000 0.447 11 E N -0.301 119.887 120.200 -0.019 0.000 2.118 11 E HA -0.283 4.060 4.350 -0.012 0.000 0.195 11 E C 2.290 178.884 176.600 -0.011 0.000 0.992 11 E CA 1.514 57.905 56.400 -0.014 0.000 0.804 11 E CB -0.130 29.570 29.700 0.000 0.000 0.741 11 E HN 0.683 nan 8.360 nan 0.000 0.458 12 E N 0.776 120.972 120.200 -0.006 0.000 2.072 12 E HA -0.189 4.154 4.350 -0.012 0.000 0.191 12 E C 2.091 178.688 176.600 -0.005 0.000 0.985 12 E CA 0.750 57.152 56.400 0.003 0.000 0.801 12 E CB 0.025 29.727 29.700 0.003 0.000 0.750 12 E HN 0.251 nan 8.360 nan 0.000 0.452 13 L N 0.595 121.803 121.223 -0.025 0.000 2.156 13 L HA -0.125 4.208 4.340 -0.012 0.000 0.208 13 L C 2.644 179.465 176.870 -0.083 0.000 1.095 13 L CA 0.194 55.011 54.840 -0.039 0.000 0.770 13 L CB -0.233 41.801 42.059 -0.041 0.000 0.914 13 L HN 0.250 nan 8.230 nan 0.000 0.439 14 L N -0.796 120.357 121.223 -0.117 0.000 2.093 14 L HA -0.168 4.165 4.340 -0.012 0.000 0.208 14 L C 2.705 179.412 176.870 -0.271 0.000 1.085 14 L CA 1.778 56.468 54.840 -0.250 0.000 0.755 14 L CB -0.403 41.520 42.059 -0.226 0.000 0.904 14 L HN 0.137 nan 8.230 nan 0.000 0.435 15 S N -0.768 114.884 115.700 -0.079 0.000 2.383 15 S HA -0.247 4.216 4.470 -0.012 0.000 0.227 15 S C 2.173 176.843 174.600 0.118 0.000 1.026 15 S CA 1.579 59.800 58.200 0.035 0.000 0.981 15 S CB -0.277 62.982 63.200 0.099 0.000 0.818 15 S HN 0.505 nan 8.310 nan 0.000 0.472 16 K N 1.512 121.966 120.400 0.089 0.000 2.097 16 K HA -0.042 4.271 4.320 -0.012 0.000 0.205 16 K C 1.953 178.600 176.600 0.078 0.000 1.050 16 K CA 1.761 58.119 56.287 0.118 0.000 0.938 16 K CB -0.542 31.986 32.500 0.047 0.000 0.718 16 K HN 0.459 nan 8.250 nan 0.000 0.442 17 N N -0.934 117.746 118.700 -0.034 0.000 2.084 17 N HA -0.194 4.539 4.740 -0.012 0.000 0.190 17 N C 1.439 176.961 175.510 0.021 0.000 1.030 17 N CA 1.554 54.562 53.050 -0.071 0.000 0.849 17 N CB -0.201 38.151 38.487 -0.224 0.000 1.012 17 N HN 0.200 nan 8.380 nan 0.000 0.423 18 Y N 0.335 120.620 120.300 -0.024 0.000 2.224 18 Y HA -0.098 4.457 4.550 0.007 0.000 0.289 18 Y C 2.411 178.260 175.900 -0.086 0.000 1.146 18 Y CA 0.987 59.040 58.100 -0.079 0.000 1.182 18 Y CB -0.841 37.531 38.460 -0.147 0.000 0.983 18 Y HN 0.351 nan 8.280 nan 0.000 0.524 19 H N -0.662 118.503 119.070 0.159 0.000 2.423 19 H HA -0.053 4.492 4.556 -0.019 0.000 0.297 19 H C 2.255 177.622 175.328 0.065 0.000 1.075 19 H CA 1.318 57.419 56.048 0.088 0.000 1.342 19 H CB -0.188 29.609 29.762 0.058 0.000 1.395 19 H HN 0.322 nan 8.280 nan 0.000 0.530 20 L N 0.258 121.587 121.223 0.176 0.000 2.179 20 L HA -0.076 4.257 4.340 -0.012 0.000 0.208 20 L C 2.483 179.407 176.870 0.089 0.000 1.096 20 L CA 0.590 55.494 54.840 0.107 0.000 0.779 20 L CB -0.078 42.025 42.059 0.074 0.000 0.922 20 L HN 0.083 nan 8.230 nan 0.000 0.443 21 E N 0.428 120.692 120.200 0.107 0.000 2.110 21 E HA -0.168 4.175 4.350 -0.012 0.000 0.193 21 E C 1.825 178.463 176.600 0.064 0.000 0.988 21 E CA 0.945 57.401 56.400 0.093 0.000 0.804 21 E CB -0.194 29.595 29.700 0.148 0.000 0.745 21 E HN 0.482 nan 8.360 nan 0.000 0.458 22 N N 0.935 119.674 118.700 0.065 0.000 2.188 22 N HA -0.147 4.586 4.740 -0.012 0.000 0.184 22 N C 1.767 177.305 175.510 0.046 0.000 1.018 22 N CA 0.805 53.880 53.050 0.042 0.000 0.858 22 N CB -0.244 38.268 38.487 0.042 0.000 0.989 22 N HN 0.354 nan 8.380 nan 0.000 0.426 23 E N 0.593 120.830 120.200 0.062 0.000 2.072 23 E HA -0.077 4.266 4.350 -0.012 0.000 0.191 23 E C 1.593 178.215 176.600 0.035 0.000 0.985 23 E CA 0.722 57.151 56.400 0.049 0.000 0.801 23 E CB 0.201 29.933 29.700 0.054 0.000 0.750 23 E HN -0.002 nan 8.360 nan 0.000 0.452 24 V N 1.060 120.995 119.914 0.036 0.000 2.427 24 V HA -0.192 3.921 4.120 -0.012 0.000 0.248 24 V C 2.373 178.480 176.094 0.022 0.000 1.051 24 V CA 1.600 63.916 62.300 0.028 0.000 1.048 24 V CB -0.499 31.341 31.823 0.029 0.000 0.666 24 V HN 0.421 nan 8.190 nan 0.000 0.456 25 A N -0.218 122.615 122.820 0.022 0.000 1.969 25 A HA -0.208 4.105 4.320 -0.012 0.000 0.218 25 A C 2.373 179.964 177.584 0.012 0.000 1.169 25 A CA 1.841 53.886 52.037 0.015 0.000 0.635 25 A CB -0.439 18.568 19.000 0.011 0.000 0.810 25 A HN 0.475 nan 8.150 nan 0.000 0.445 26 R N -0.611 119.898 120.500 0.015 0.000 2.062 26 R HA 0.099 4.432 4.340 -0.012 0.000 0.229 26 R C 1.949 178.256 176.300 0.012 0.000 1.128 26 R CA 1.108 57.216 56.100 0.013 0.000 0.960 26 R CB -0.341 29.969 30.300 0.017 0.000 0.855 26 R HN 0.501 nan 8.270 nan 0.000 0.432 27 L N 0.598 121.830 121.223 0.014 0.000 2.191 27 L HA -0.175 4.158 4.340 -0.012 0.000 0.212 27 L C 2.284 179.160 176.870 0.010 0.000 1.103 27 L CA 1.327 56.174 54.840 0.012 0.000 0.769 27 L CB -0.242 41.825 42.059 0.013 0.000 0.908 27 L HN 0.183 nan 8.230 nan 0.000 0.438 28 K N 0.062 120.468 120.400 0.010 0.000 2.057 28 K HA -0.146 4.167 4.320 -0.012 0.000 0.206 28 K C 2.085 178.689 176.600 0.006 0.000 1.050 28 K CA 1.094 57.386 56.287 0.008 0.000 0.935 28 K CB 0.035 32.540 32.500 0.009 0.000 0.715 28 K HN 0.265 nan 8.250 nan 0.000 0.439 29 K N 0.827 121.230 120.400 0.006 0.000 2.211 29 K HA -0.085 4.228 4.320 -0.012 0.000 0.203 29 K C 2.103 178.705 176.600 0.004 0.000 1.050 29 K CA 0.689 56.979 56.287 0.004 0.000 0.945 29 K CB -0.019 32.483 32.500 0.004 0.000 0.732 29 K HN 0.146 nan 8.250 nan 0.000 0.451 30 L N 1.082 122.308 121.223 0.005 0.000 2.072 30 L HA -0.120 4.213 4.340 -0.012 0.000 0.205 30 L C 2.181 179.054 176.870 0.005 0.000 1.079 30 L CA 0.871 55.714 54.840 0.005 0.000 0.752 30 L CB -0.016 42.046 42.059 0.006 0.000 0.906 30 L HN 0.033 nan 8.230 nan 0.000 0.436 31 V N -3.341 116.576 119.914 0.005 0.000 3.129 31 V HA 0.311 4.424 4.120 -0.012 0.000 0.259 31 V C 1.365 177.461 176.094 0.004 0.000 1.116 31 V CA 0.833 63.136 62.300 0.004 0.000 1.127 31 V CB -0.162 31.664 31.823 0.005 0.000 0.742 31 V HN 0.562 nan 8.190 nan 0.000 0.474 32 G N -0.345 108.457 108.800 0.004 0.000 2.159 32 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.227 32 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.227 32 G C -0.069 174.833 174.900 0.003 0.000 0.986 32 G CA 0.198 45.300 45.100 0.003 0.000 0.651 32 G HN 0.642 nan 8.290 nan 0.000 0.523 33 E N 0.286 120.488 120.200 0.004 0.000 2.289 33 E HA 0.588 4.931 4.350 -0.012 0.000 0.278 33 E C 0.763 177.366 176.600 0.004 0.000 1.032 33 E CA -0.277 56.126 56.400 0.004 0.000 0.854 33 E CB 0.658 30.361 29.700 0.005 0.000 1.046 33 E HN 0.380 nan 8.360 nan 0.000 0.409 34 R N 0.000 120.502 120.500 0.004 0.000 2.786 34 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 34 R CA 0.000 56.102 56.100 0.003 0.000 0.921 34 R CB 0.000 30.301 30.300 0.002 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535