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 1wo5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVIACFLKVC AAAANVAAHM THCAK 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 4.339 4.340 -0.002 0.000 0.208 1 R C 0.000 176.285 176.300 -0.025 0.000 0.893 1 R CA 0.000 56.102 56.100 0.004 0.000 0.921 1 R CB 0.000 30.311 30.300 0.019 0.000 0.687 2 V N -0.679 119.209 119.914 -0.042 0.000 4.075 2 V HA -0.345 3.620 4.120 -0.259 0.000 0.218 2 V C -0.731 175.299 176.094 -0.108 0.000 0.527 2 V CA 0.820 63.005 62.300 -0.193 0.000 0.911 2 V CB -0.403 31.232 31.823 -0.314 0.000 0.963 2 V HN 0.240 8.440 8.190 0.016 0.000 1.147 3 I N -2.556 118.004 120.570 -0.016 0.000 2.585 3 I HA -0.154 4.012 4.170 -0.008 0.000 0.254 3 I C 0.182 176.329 176.117 0.050 0.000 1.129 3 I CA 0.700 62.005 61.300 0.009 0.000 1.455 3 I CB 0.280 38.291 38.000 0.019 0.000 1.111 3 I HN -0.310 7.872 8.210 0.011 0.034 0.433 4 A N -0.901 121.971 122.820 0.088 0.000 2.019 4 A HA -0.149 4.244 4.320 0.121 0.000 0.219 4 A C -0.339 177.367 177.584 0.204 0.000 1.164 4 A CA 0.841 52.962 52.037 0.140 0.000 0.644 4 A CB -0.641 18.448 19.000 0.149 0.000 0.805 4 A HN -0.156 8.045 8.150 0.085 0.000 0.449 5 C N -0.577 118.818 119.300 0.158 0.000 2.601 5 C HA -0.166 4.398 4.460 0.174 0.000 0.405 5 C C 0.460 175.499 174.990 0.081 0.000 1.441 5 C CA 0.209 59.297 59.018 0.117 0.000 1.555 5 C CB -1.813 25.908 27.740 -0.032 0.000 2.450 5 C HN -0.391 7.868 8.230 0.103 0.033 0.614 6 F N 7.040 127.023 119.950 0.054 0.000 2.798 6 F HA 0.209 4.746 4.527 0.018 0.000 0.291 6 F C -1.631 174.180 175.800 0.018 0.000 1.174 6 F CA -1.472 56.544 58.000 0.027 0.000 1.392 6 F CB -1.223 37.791 39.000 0.025 0.000 0.966 6 F HN 0.174 8.413 8.300 -0.101 0.000 0.509 7 L N -0.699 120.366 121.223 -0.263 0.000 2.256 7 L HA 0.302 4.540 4.340 -0.170 0.000 0.261 7 L C 0.251 177.058 176.870 -0.105 0.000 1.022 7 L CA -0.924 53.778 54.840 -0.229 0.000 0.828 7 L CB 2.805 44.660 42.059 -0.339 0.000 1.374 7 L HN -0.821 7.180 8.230 -0.215 0.100 0.436 8 K N 0.188 120.538 120.400 -0.082 0.000 2.167 8 K HA -0.010 4.284 4.320 -0.042 0.000 0.214 8 K C 1.579 178.144 176.600 -0.058 0.000 1.024 8 K CA 1.774 58.030 56.287 -0.053 0.000 0.951 8 K CB -0.333 32.147 32.500 -0.034 0.000 0.907 8 K HN -0.017 8.178 8.250 -0.092 0.000 0.459 9 V N -0.674 119.205 119.914 -0.059 0.000 2.392 9 V HA -0.291 3.807 4.120 -0.037 0.000 0.249 9 V C 0.153 176.215 176.094 -0.053 0.000 1.059 9 V CA 2.486 64.756 62.300 -0.051 0.000 1.051 9 V CB -0.122 31.671 31.823 -0.050 0.000 0.658 9 V HN -0.253 7.901 8.190 -0.060 0.000 0.455 10 C N -1.595 117.654 119.300 -0.085 0.000 2.442 10 C HA -0.074 4.366 4.460 -0.033 0.000 0.279 10 C C 2.031 177.007 174.990 -0.024 0.000 1.237 10 C CA 2.157 61.141 59.018 -0.057 0.000 1.722 10 C CB -0.890 26.770 27.740 -0.134 0.000 2.056 10 C HN -0.145 8.002 8.230 -0.111 0.016 0.469 11 A N -0.472 122.291 122.820 -0.094 0.000 2.014 11 A HA -0.255 3.892 4.320 -0.288 0.000 0.218 11 A C 0.919 178.440 177.584 -0.105 0.000 1.163 11 A CA 2.187 54.129 52.037 -0.158 0.000 0.652 11 A CB -0.725 18.195 19.000 -0.134 0.000 0.808 11 A HN 0.111 8.200 8.150 -0.101 0.000 0.449 12 A N -3.239 119.542 122.820 -0.065 0.000 2.648 12 A HA 0.093 4.385 4.320 -0.046 0.000 0.269 12 A C -0.377 177.190 177.584 -0.029 0.000 1.392 12 A CA -0.100 51.911 52.037 -0.043 0.000 1.019 12 A CB -1.213 17.767 19.000 -0.034 0.000 1.009 12 A HN 0.129 8.037 8.150 -0.062 0.204 0.565 13 A N -2.501 120.304 122.820 -0.026 0.000 2.390 13 A HA 0.074 4.395 4.320 0.001 0.000 0.232 13 A C 0.044 177.626 177.584 -0.004 0.000 1.233 13 A CA -0.032 52.005 52.037 0.000 0.000 0.907 13 A CB -0.122 18.901 19.000 0.039 0.000 0.967 13 A HN -0.725 7.282 8.150 -0.045 0.116 0.512 14 A N -1.869 120.937 122.820 -0.024 0.000 2.798 14 A HA -0.393 3.907 4.320 -0.033 0.000 0.282 14 A C -1.263 176.315 177.584 -0.009 0.000 1.464 14 A CA 1.168 53.193 52.037 -0.021 0.000 0.844 14 A CB -1.904 17.088 19.000 -0.013 0.000 1.006 14 A HN -0.096 7.980 8.150 -0.040 0.049 0.577 15 N N -2.454 116.246 118.700 -0.000 0.000 2.750 15 N HA 0.207 4.955 4.740 0.014 0.000 0.253 15 N C -0.153 175.389 175.510 0.054 0.000 1.408 15 N CA -1.521 51.543 53.050 0.023 0.000 0.780 15 N CB 1.210 39.717 38.487 0.034 0.000 1.191 15 N HN -0.283 8.056 8.380 -0.009 0.036 0.511 16 V N 2.995 122.931 119.914 0.036 0.000 2.233 16 V HA -0.468 3.729 4.120 0.130 0.000 0.247 16 V C 1.585 177.777 176.094 0.164 0.000 1.050 16 V CA 4.235 66.604 62.300 0.115 0.000 1.010 16 V CB 0.086 31.943 31.823 0.057 0.000 0.637 16 V HN 0.186 8.381 8.190 0.009 0.000 0.444 17 A N -1.394 121.464 122.820 0.064 0.000 1.986 17 A HA -0.280 4.051 4.320 0.018 0.000 0.220 17 A C 0.610 178.184 177.584 -0.016 0.000 1.171 17 A CA 2.825 54.874 52.037 0.020 0.000 0.640 17 A CB -1.193 17.811 19.000 0.006 0.000 0.811 17 A HN 0.145 8.322 8.150 0.045 0.000 0.451 18 A N -3.628 119.190 122.820 -0.003 0.000 1.935 18 A HA 0.012 4.286 4.320 -0.076 0.000 0.214 18 A C 1.778 179.263 177.584 -0.164 0.000 1.178 18 A CA 2.052 54.057 52.037 -0.053 0.000 0.640 18 A CB -0.257 18.739 19.000 -0.007 0.000 0.825 18 A HN -0.110 7.926 8.150 0.030 0.132 0.447 19 H N 0.262 119.217 119.070 -0.192 0.000 2.436 19 H HA -0.118 4.024 4.556 -0.691 0.000 0.294 19 H C 2.210 177.303 175.328 -0.392 0.000 1.048 19 H CA 2.259 58.128 56.048 -0.299 0.000 1.353 19 H CB 0.048 29.856 29.762 0.076 0.000 1.414 19 H HN 0.201 8.369 8.280 0.149 0.202 0.536 20 M N -1.236 118.063 119.600 -0.503 0.000 2.255 20 M HA -0.396 3.689 4.480 -0.658 0.000 0.259 20 M C 2.185 178.251 176.300 -0.391 0.000 1.071 20 M CA 4.194 59.220 55.300 -0.457 0.000 1.074 20 M CB -0.565 31.949 32.600 -0.143 0.000 1.384 20 M HN 0.820 8.951 8.290 -0.078 0.112 0.415 21 T N 0.578 114.883 114.554 -0.414 0.000 2.684 21 T HA -0.269 3.968 4.350 -0.187 0.000 0.267 21 T C 1.255 175.812 174.700 -0.237 0.000 1.036 21 T CA 3.673 65.596 62.100 -0.296 0.000 1.148 21 T CB 0.094 68.796 68.868 -0.277 0.000 0.863 21 T HN -0.320 7.612 8.240 -0.448 0.040 0.436 22 H N -5.048 113.931 119.070 -0.151 0.000 2.520 22 H HA 0.312 4.819 4.556 -0.083 0.000 0.284 22 H C -0.530 174.699 175.328 -0.166 0.000 1.037 22 H CA -0.972 55.003 56.048 -0.121 0.000 1.168 22 H CB -0.340 29.373 29.762 -0.082 0.000 1.497 22 H HN -0.287 7.360 8.280 -1.055 0.000 0.547 23 C N -0.084 119.135 119.300 -0.134 0.000 3.304 23 C HA 0.182 4.641 4.460 -0.002 0.000 0.264 23 C C 0.062 174.966 174.990 -0.144 0.000 2.233 23 C CA -0.802 58.124 59.018 -0.153 0.000 1.661 23 C CB -0.797 26.701 27.740 -0.403 0.000 3.383 23 C HN -0.432 7.405 8.230 -0.301 0.213 0.427 24 A N 1.053 123.812 122.820 -0.102 0.000 2.296 24 A HA 0.026 4.307 4.320 -0.065 0.000 0.276 24 A C -0.757 176.825 177.584 -0.002 0.000 1.356 24 A CA 0.197 52.200 52.037 -0.058 0.000 0.825 24 A CB 0.677 19.641 19.000 -0.059 0.000 1.308 24 A HN -0.118 7.976 8.150 -0.094 0.000 0.515 25 K N 0.000 120.402 120.400 0.003 0.000 0.000 25 K HA 0.000 4.338 4.320 0.030 0.000 0.000 25 K CA 0.000 56.297 56.287 0.017 0.000 0.000 25 K CB 0.000 32.508 32.500 0.014 0.000 0.000 25 K HN 0.000 8.246 8.250 -0.006 0.000 0.000