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 1ij1_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ETLSKVYHLE NEVARLKKLV G 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 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.409 121.010 119.600 0.001 0.000 2.175 2 M HA -0.068 4.413 4.480 0.003 0.000 0.264 2 M C 1.883 178.184 176.300 0.001 0.000 1.063 2 M CA 1.736 57.037 55.300 0.001 0.000 1.119 2 M CB 0.158 32.759 32.600 0.001 0.000 1.377 2 M HN -0.060 nan 8.290 nan 0.000 0.415 3 K N 0.105 120.506 120.400 0.001 0.000 2.103 3 K HA -0.111 4.210 4.320 0.003 0.000 0.204 3 K C 1.920 178.520 176.600 0.001 0.000 1.052 3 K CA 1.357 57.644 56.287 0.000 0.000 0.945 3 K CB -0.055 32.445 32.500 -0.000 0.000 0.722 3 K HN 0.382 nan 8.250 nan 0.000 0.443 4 Q N 0.144 119.945 119.800 0.001 0.000 2.119 4 Q HA -0.112 4.229 4.340 0.003 0.000 0.201 4 Q C 2.007 178.009 176.000 0.003 0.000 0.972 4 Q CA 0.885 56.689 55.803 0.002 0.000 0.847 4 Q CB -0.551 28.188 28.738 0.002 0.000 0.903 4 Q HN 0.256 nan 8.270 nan 0.000 0.433 5 L N 1.630 122.854 121.223 0.003 0.000 2.027 5 L HA -0.119 4.223 4.340 0.003 0.000 0.206 5 L C 1.968 178.840 176.870 0.004 0.000 1.074 5 L CA 1.797 56.639 54.840 0.004 0.000 0.745 5 L CB -0.487 41.574 42.059 0.003 0.000 0.898 5 L HN 0.140 nan 8.230 nan 0.000 0.433 6 E N -0.622 119.580 120.200 0.003 0.000 2.110 6 E HA -0.214 4.137 4.350 0.003 0.000 0.193 6 E C 1.708 178.310 176.600 0.003 0.000 0.988 6 E CA 1.283 57.684 56.400 0.002 0.000 0.804 6 E CB -0.169 29.531 29.700 0.001 0.000 0.745 6 E HN 0.574 nan 8.360 nan 0.000 0.458 7 D N 0.808 121.210 120.400 0.002 0.000 2.097 7 D HA -0.139 4.503 4.640 0.003 0.000 0.197 7 D C 1.869 178.173 176.300 0.005 0.000 0.984 7 D CA 1.000 55.002 54.000 0.003 0.000 0.826 7 D CB -0.118 40.684 40.800 0.002 0.000 0.973 7 D HN -0.029 nan 8.370 nan 0.000 0.460 8 K N 0.927 121.331 120.400 0.006 0.000 2.032 8 K HA -0.117 4.204 4.320 0.003 0.000 0.209 8 K C 1.991 178.597 176.600 0.011 0.000 1.048 8 K CA 0.835 57.127 56.287 0.008 0.000 0.927 8 K CB -0.328 32.176 32.500 0.007 0.000 0.712 8 K HN -0.079 nan 8.250 nan 0.000 0.441 9 V N 1.451 121.370 119.914 0.009 0.000 2.407 9 V HA -0.203 3.919 4.120 0.003 0.000 0.248 9 V C 2.214 178.316 176.094 0.013 0.000 1.055 9 V CA 1.796 64.103 62.300 0.011 0.000 1.049 9 V CB -0.473 31.355 31.823 0.008 0.000 0.662 9 V HN 0.356 nan 8.190 nan 0.000 0.455 10 E N 0.248 120.454 120.200 0.010 0.000 2.047 10 E HA -0.204 4.147 4.350 0.003 0.000 0.191 10 E C 2.227 178.837 176.600 0.017 0.000 0.987 10 E CA 1.228 57.634 56.400 0.009 0.000 0.799 10 E CB -0.266 29.435 29.700 0.003 0.000 0.752 10 E HN 0.694 nan 8.360 nan 0.000 0.449 11 E N 0.129 120.339 120.200 0.016 0.000 2.118 11 E HA -0.137 4.215 4.350 0.003 0.000 0.195 11 E C 2.015 178.635 176.600 0.033 0.000 0.992 11 E CA 1.487 57.900 56.400 0.022 0.000 0.804 11 E CB -0.091 29.619 29.700 0.017 0.000 0.741 11 E HN 0.172 nan 8.360 nan 0.000 0.458 12 T N 1.373 115.945 114.554 0.030 0.000 2.777 12 T HA -0.086 4.266 4.350 0.003 0.000 0.266 12 T C 1.946 176.676 174.700 0.050 0.000 1.040 12 T CA 0.649 62.770 62.100 0.036 0.000 1.141 12 T CB -0.142 68.743 68.868 0.028 0.000 0.868 12 T HN 0.089 nan 8.240 nan 0.000 0.444 13 L N 0.897 122.147 121.223 0.046 0.000 2.042 13 L HA -0.133 4.209 4.340 0.003 0.000 0.210 13 L C 2.833 179.764 176.870 0.101 0.000 1.076 13 L CA 1.069 55.945 54.840 0.060 0.000 0.749 13 L CB -0.602 41.478 42.059 0.036 0.000 0.893 13 L HN 0.244 nan 8.230 nan 0.000 0.432 14 S N -0.374 115.379 115.700 0.088 0.000 2.382 14 S HA -0.171 4.300 4.470 0.003 0.000 0.228 14 S C 1.905 176.608 174.600 0.172 0.000 1.027 14 S CA 1.227 59.506 58.200 0.132 0.000 0.991 14 S CB -0.086 63.161 63.200 0.079 0.000 0.823 14 S HN 0.386 nan 8.310 nan 0.000 0.469 15 K N 0.684 121.156 120.400 0.120 0.000 2.057 15 K HA 0.014 4.336 4.320 0.003 0.000 0.206 15 K C 2.039 178.715 176.600 0.126 0.000 1.050 15 K CA 0.990 57.352 56.287 0.124 0.000 0.935 15 K CB -0.339 32.209 32.500 0.081 0.000 0.715 15 K HN 0.140 nan 8.250 nan 0.000 0.439 16 V N 0.839 120.816 119.914 0.106 0.000 2.295 16 V HA -0.274 3.848 4.120 0.003 0.000 0.246 16 V C 2.094 178.250 176.094 0.103 0.000 1.049 16 V CA 1.720 64.069 62.300 0.083 0.000 1.024 16 V CB -0.565 31.303 31.823 0.076 0.000 0.648 16 V HN 0.280 nan 8.190 nan 0.000 0.447 17 Y N 0.994 121.322 120.300 0.047 0.000 2.165 17 Y HA -0.319 4.233 4.550 0.004 0.000 0.286 17 Y C 2.633 178.580 175.900 0.077 0.000 1.155 17 Y CA 2.335 60.465 58.100 0.049 0.000 1.164 17 Y CB -0.577 37.912 38.460 0.049 0.000 0.978 17 Y HN 0.499 nan 8.280 nan 0.000 0.513 18 H N -0.161 118.825 119.070 -0.140 0.000 2.389 18 H HA -0.101 4.454 4.556 -0.001 0.000 0.299 18 H C 2.076 177.297 175.328 -0.179 0.000 1.081 18 H CA 2.113 58.032 56.048 -0.214 0.000 1.345 18 H CB -0.488 29.240 29.762 -0.057 0.000 1.393 18 H HN 0.433 nan 8.280 nan 0.000 0.520 19 L N 0.153 121.252 121.223 -0.206 0.000 2.079 19 L HA -0.170 4.172 4.340 0.003 0.000 0.210 19 L C 2.395 179.133 176.870 -0.220 0.000 1.081 19 L CA 1.741 56.445 54.840 -0.228 0.000 0.752 19 L CB -0.339 41.667 42.059 -0.089 0.000 0.896 19 L HN 0.448 nan 8.230 nan 0.000 0.433 20 E N -0.194 119.894 120.200 -0.187 0.000 2.077 20 E HA -0.202 4.150 4.350 0.003 0.000 0.193 20 E C 1.905 178.382 176.600 -0.206 0.000 0.989 20 E CA 1.141 57.448 56.400 -0.156 0.000 0.800 20 E CB -0.134 29.505 29.700 -0.102 0.000 0.746 20 E HN 0.499 nan 8.360 nan 0.000 0.452 21 N N 0.941 119.449 118.700 -0.320 0.000 2.166 21 N HA -0.151 4.591 4.740 0.003 0.000 0.186 21 N C 1.662 177.036 175.510 -0.226 0.000 1.019 21 N CA 0.878 53.762 53.050 -0.276 0.000 0.856 21 N CB -0.130 38.155 38.487 -0.336 0.000 0.993 21 N HN 0.192 nan 8.380 nan 0.000 0.426 22 E N 0.720 120.734 120.200 -0.309 0.000 2.072 22 E HA -0.062 4.289 4.350 0.003 0.000 0.191 22 E C 2.155 178.665 176.600 -0.150 0.000 0.985 22 E CA 0.522 56.776 56.400 -0.244 0.000 0.801 22 E CB -0.251 29.262 29.700 -0.313 0.000 0.750 22 E HN 0.119 nan 8.360 nan 0.000 0.452 23 V N 1.559 121.387 119.914 -0.142 0.000 2.358 23 V HA -0.221 3.901 4.120 0.003 0.000 0.246 23 V C 2.441 178.490 176.094 -0.075 0.000 1.047 23 V CA 1.669 63.913 62.300 -0.093 0.000 1.035 23 V CB -0.784 30.991 31.823 -0.081 0.000 0.658 23 V HN 0.232 nan 8.190 nan 0.000 0.452 24 A N 0.280 123.050 122.820 -0.083 0.000 1.902 24 A HA -0.267 4.055 4.320 0.003 0.000 0.217 24 A C 2.373 179.926 177.584 -0.052 0.000 1.181 24 A CA 2.145 54.145 52.037 -0.061 0.000 0.623 24 A CB -0.537 18.425 19.000 -0.063 0.000 0.818 24 A HN 0.516 nan 8.150 nan 0.000 0.443 25 R N -0.428 120.034 120.500 -0.062 0.000 2.092 25 R HA 0.005 4.347 4.340 0.003 0.000 0.231 25 R C 1.903 178.179 176.300 -0.040 0.000 1.119 25 R CA 1.295 57.367 56.100 -0.047 0.000 0.970 25 R CB -0.418 29.852 30.300 -0.050 0.000 0.864 25 R HN 0.490 nan 8.270 nan 0.000 0.440 26 L N 0.598 121.792 121.223 -0.047 0.000 2.046 26 L HA -0.157 4.185 4.340 0.003 0.000 0.208 26 L C 2.386 179.238 176.870 -0.030 0.000 1.077 26 L CA 1.628 56.446 54.840 -0.038 0.000 0.747 26 L CB -0.294 41.740 42.059 -0.043 0.000 0.896 26 L HN 0.165 nan 8.230 nan 0.000 0.432 27 K N -0.239 120.142 120.400 -0.031 0.000 2.147 27 K HA -0.233 4.088 4.320 0.003 0.000 0.205 27 K C 2.122 178.711 176.600 -0.019 0.000 1.049 27 K CA 1.160 57.433 56.287 -0.024 0.000 0.936 27 K CB -0.031 32.455 32.500 -0.024 0.000 0.722 27 K HN -0.010 nan 8.250 nan 0.000 0.446 28 K N 0.865 121.253 120.400 -0.021 0.000 2.062 28 K HA -0.068 4.254 4.320 0.003 0.000 0.205 28 K C 1.682 178.274 176.600 -0.014 0.000 1.051 28 K CA 0.966 57.244 56.287 -0.016 0.000 0.941 28 K CB -0.081 32.410 32.500 -0.016 0.000 0.719 28 K HN -0.090 nan 8.250 nan 0.000 0.440 29 L N 0.203 121.417 121.223 -0.016 0.000 2.027 29 L HA -0.110 4.231 4.340 0.003 0.000 0.206 29 L C 2.305 179.168 176.870 -0.012 0.000 1.074 29 L CA 1.583 56.414 54.840 -0.014 0.000 0.745 29 L CB -1.005 41.045 42.059 -0.015 0.000 0.898 29 L HN 0.232 nan 8.230 nan 0.000 0.433 30 V N -3.569 116.337 119.914 -0.013 0.000 2.878 30 V HA 0.528 4.650 4.120 0.003 0.000 0.250 30 V C 1.197 177.285 176.094 -0.010 0.000 1.075 30 V CA 0.341 62.634 62.300 -0.012 0.000 1.096 30 V CB -0.883 30.932 31.823 -0.013 0.000 0.724 30 V HN 0.518 nan 8.190 nan 0.000 0.467 31 G N 0.000 108.794 108.800 -0.011 0.000 5.446 31 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 31 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 31 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925