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 2kju_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG XRGFFYTKPT 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 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 1 F C 0.000 175.797 175.800 -0.005 0.000 0.967 1 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 1 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 2 V N 2.523 122.477 119.914 0.067 0.000 2.904 2 V HA 0.036 4.190 4.120 0.057 0.000 0.305 2 V C 0.261 176.377 176.094 0.037 0.000 1.067 2 V CA -0.409 61.914 62.300 0.038 0.000 1.044 2 V CB 1.383 33.205 31.823 -0.002 0.000 1.050 2 V HN 0.101 8.264 8.190 -0.046 0.000 0.475 3 N N 1.290 120.021 118.700 0.052 0.000 2.686 3 N HA -0.345 4.466 4.740 0.119 0.000 0.261 3 N C -0.621 174.943 175.510 0.090 0.000 1.001 3 N CA 0.934 54.041 53.050 0.094 0.000 0.764 3 N CB -0.359 38.183 38.487 0.091 0.000 0.898 3 N HN 0.442 8.850 8.380 0.047 0.000 0.544 4 Q N -1.563 118.262 119.800 0.042 0.000 3.223 4 Q HA -0.096 4.318 4.340 0.124 0.000 0.299 4 Q C -0.919 175.055 176.000 -0.043 0.000 1.385 4 Q CA -0.151 55.685 55.803 0.055 0.000 0.942 4 Q CB -1.093 27.684 28.738 0.065 0.000 1.748 4 Q HN 0.232 8.514 8.270 0.019 0.000 0.523 5 H N 1.956 121.055 119.070 0.047 0.000 2.527 5 H HA -0.004 4.574 4.556 0.038 0.000 0.321 5 H C -0.964 174.386 175.328 0.035 0.000 1.087 5 H CA 0.082 56.151 56.048 0.036 0.000 1.337 5 H CB 1.038 30.814 29.762 0.024 0.000 1.440 5 H HN -0.145 8.181 8.280 0.176 0.060 0.490 6 L N 5.960 127.270 121.223 0.144 0.000 2.384 6 L HA 0.197 4.585 4.340 0.080 0.000 0.261 6 L C -1.431 175.503 176.870 0.106 0.000 1.024 6 L CA -1.023 53.874 54.840 0.094 0.000 0.899 6 L CB -0.756 41.338 42.059 0.058 0.000 1.243 6 L HN 0.262 8.568 8.230 0.126 0.000 0.449 7 C N 2.611 121.965 119.300 0.089 0.000 2.417 7 C HA 0.286 4.813 4.460 0.111 0.000 0.324 7 C C 0.205 175.222 174.990 0.045 0.000 1.240 7 C CA -0.948 58.120 59.018 0.084 0.000 1.632 7 C CB 2.575 30.358 27.740 0.071 0.000 2.241 7 C HN 0.036 8.481 8.230 0.077 -0.169 0.499 8 G N 4.808 113.650 108.800 0.070 0.000 2.596 8 G HA2 -0.470 3.545 3.960 0.092 0.000 0.304 8 G HA3 -0.470 3.499 3.960 0.015 0.000 0.304 8 G C 0.597 175.410 174.900 -0.145 0.000 1.189 8 G CA 1.750 46.863 45.100 0.020 0.000 0.986 8 G HN 0.256 8.624 8.290 0.129 0.000 0.548 9 S N 5.572 121.194 115.700 -0.130 0.000 2.368 9 S HA -0.302 3.988 4.470 -0.299 0.000 0.225 9 S C 1.967 176.463 174.600 -0.173 0.000 1.030 9 S CA 3.455 61.543 58.200 -0.187 0.000 0.999 9 S CB -0.266 62.879 63.200 -0.092 0.000 0.844 9 S HN 0.121 8.391 8.310 -0.066 0.000 0.459 10 D N 2.392 122.740 120.400 -0.086 0.000 2.239 10 D HA -0.294 4.326 4.640 -0.034 0.000 0.202 10 D C 2.003 178.260 176.300 -0.071 0.000 0.993 10 D CA 2.808 56.781 54.000 -0.044 0.000 0.874 10 D CB -0.788 40.017 40.800 0.009 0.000 0.922 10 D HN -0.299 8.037 8.370 -0.058 0.000 0.464 11 L N -0.958 120.194 121.223 -0.118 0.000 2.072 11 L HA -0.110 4.232 4.340 0.003 0.000 0.205 11 L C 1.722 178.435 176.870 -0.262 0.000 1.079 11 L CA 2.752 57.543 54.840 -0.081 0.000 0.752 11 L CB 0.267 42.391 42.059 0.108 0.000 0.906 11 L HN -0.564 7.429 8.230 -0.135 0.156 0.436 12 V N -0.583 118.985 119.914 -0.577 0.000 2.725 12 V HA -0.477 3.225 4.120 -0.697 0.000 0.247 12 V C 1.335 177.229 176.094 -0.334 0.000 1.058 12 V CA 3.036 64.955 62.300 -0.635 0.000 1.080 12 V CB 0.080 31.492 31.823 -0.684 0.000 0.713 12 V HN 0.013 7.716 8.190 -0.640 0.103 0.465 13 E N -0.130 119.990 120.200 -0.132 0.000 2.072 13 E HA -0.291 4.160 4.350 0.168 0.000 0.191 13 E C 1.915 178.512 176.600 -0.006 0.000 0.985 13 E CA 3.469 59.879 56.400 0.017 0.000 0.801 13 E CB 0.133 29.820 29.700 -0.022 0.000 0.750 13 E HN 0.896 9.004 8.360 -0.188 0.139 0.452 14 A N -0.728 122.059 122.820 -0.056 0.000 1.858 14 A HA -0.212 4.121 4.320 0.021 0.000 0.216 14 A C 2.178 179.711 177.584 -0.086 0.000 1.190 14 A CA 3.016 55.035 52.037 -0.029 0.000 0.617 14 A CB -0.656 18.336 19.000 -0.012 0.000 0.827 14 A HN -0.194 7.785 8.150 -0.083 0.120 0.443 15 L N -2.209 118.893 121.223 -0.201 0.000 2.191 15 L HA -0.331 3.921 4.340 -0.146 0.000 0.212 15 L C 2.373 179.027 176.870 -0.360 0.000 1.103 15 L CA 3.220 57.885 54.840 -0.292 0.000 0.769 15 L CB -0.201 41.586 42.059 -0.454 0.000 0.908 15 L HN -0.644 7.451 8.230 -0.224 0.000 0.438 16 Y N -1.361 118.689 120.300 -0.416 0.000 2.274 16 Y HA -0.388 4.063 4.550 -0.164 0.000 0.290 16 Y C 1.432 177.300 175.900 -0.054 0.000 1.145 16 Y CA 4.178 62.147 58.100 -0.219 0.000 1.203 16 Y CB -0.251 38.109 38.460 -0.165 0.000 0.984 16 Y HN -0.165 7.716 8.280 -0.267 0.239 0.533 17 L N -4.469 116.816 121.223 0.102 0.000 2.253 17 L HA -0.158 4.240 4.340 0.096 0.000 0.205 17 L C 1.558 178.444 176.870 0.026 0.000 1.078 17 L CA 1.623 56.505 54.840 0.069 0.000 0.805 17 L CB 0.369 42.457 42.059 0.048 0.000 0.963 17 L HN -0.634 7.500 8.230 0.053 0.128 0.459 18 V N -4.522 115.386 119.914 -0.010 0.000 2.427 18 V HA -0.352 3.742 4.120 -0.043 0.000 0.248 18 V C 0.858 176.963 176.094 0.017 0.000 1.051 18 V CA 3.238 65.524 62.300 -0.023 0.000 1.048 18 V CB 0.247 32.045 31.823 -0.041 0.000 0.666 18 V HN -0.130 8.045 8.190 -0.025 0.000 0.456 19 C N -3.509 115.821 119.300 0.049 0.000 2.674 19 C HA 0.259 4.765 4.460 0.077 0.000 0.276 19 C C 0.000 175.062 174.990 0.119 0.000 1.300 19 C CA 0.094 59.171 59.018 0.098 0.000 1.732 19 C CB 0.174 28.018 27.740 0.174 0.000 2.076 19 C HN -0.014 8.118 8.230 0.030 0.116 0.548 23 G N 0.907 109.604 108.800 -0.173 0.000 2.915 23 G HA2 -0.235 3.158 3.960 -0.945 0.000 0.337 23 G HA3 -0.235 3.492 3.960 -0.388 0.000 0.337 23 G C -1.906 172.752 174.900 -0.403 0.000 1.477 23 G CA -0.394 44.392 45.100 -0.524 0.000 0.916 23 G HN -0.369 7.850 8.290 -0.119 0.000 0.550 24 F N -4.406 115.487 119.950 -0.095 0.000 2.817 24 F HA 0.138 4.721 4.527 0.092 0.000 0.317 24 F C -1.586 174.206 175.800 -0.012 0.000 1.168 24 F CA -1.439 56.557 58.000 -0.006 0.000 0.911 24 F CB 0.949 39.901 39.000 -0.080 0.000 1.337 24 F HN -0.494 7.099 8.300 -1.178 0.000 0.464 25 F N 1.857 121.979 119.950 0.287 0.000 2.701 25 F HA 0.320 4.914 4.527 0.112 0.000 0.315 25 F C 0.153 176.057 175.800 0.174 0.000 1.277 25 F CA -0.899 57.195 58.000 0.157 0.000 1.180 25 F CB -0.090 38.944 39.000 0.057 0.000 1.273 25 F HN 0.296 8.933 8.300 0.563 0.000 0.532 26 Y N 0.996 121.459 120.300 0.272 0.000 2.403 26 Y HA -0.220 4.363 4.550 0.054 0.000 0.291 26 Y C -0.627 175.333 175.900 0.101 0.000 1.143 26 Y CA 1.407 59.571 58.100 0.107 0.000 1.257 26 Y CB 0.337 38.806 38.460 0.015 0.000 0.984 26 Y HN -0.105 8.530 8.280 0.676 0.050 0.550 27 T N -3.232 111.020 114.554 -0.503 0.000 2.604 27 T HA 0.129 4.180 4.350 -0.498 0.000 0.267 27 T C -2.437 172.181 174.700 -0.137 0.000 0.923 27 T CA -1.662 60.111 62.100 -0.545 0.000 1.077 27 T CB 1.380 69.773 68.868 -0.792 0.000 1.392 27 T HN -0.756 7.304 8.240 -0.241 0.036 0.531 28 K N -0.278 120.062 120.400 -0.100 0.000 2.536 28 K HA 0.252 4.624 4.320 0.086 0.000 0.335 28 K C -2.306 174.297 176.600 0.004 0.000 1.390 28 K CA -1.225 55.089 56.287 0.046 0.000 1.083 28 K CB -0.385 32.196 32.500 0.136 0.000 1.416 28 K HN -0.126 8.025 8.250 -0.164 0.000 0.509 29 P HA 0.272 4.680 4.420 -0.020 0.000 0.289 29 P C 0.073 177.378 177.300 0.009 0.000 1.299 29 P CA -0.390 62.702 63.100 -0.014 0.000 0.766 29 P CB 0.539 32.223 31.700 -0.027 0.000 1.226 30 T N 0.000 114.557 114.554 0.004 0.000 3.816 30 T HA 0.000 4.359 4.350 0.014 0.000 0.228 30 T CA 0.000 62.106 62.100 0.009 0.000 1.349 30 T CB 0.000 68.871 68.868 0.005 0.000 0.612 30 T HN 0.000 8.239 8.240 -0.002 0.000 0.658