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 2k9r_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGXFYTKPT 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 4.513 4.527 -0.024 0.000 0.279 1 F C 0.000 175.785 175.800 -0.025 0.000 0.967 1 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 1 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 2 V N 3.532 123.645 119.914 0.332 0.000 2.304 2 V HA 0.279 4.456 4.120 0.095 0.000 0.278 2 V C -1.527 174.602 176.094 0.059 0.000 1.018 2 V CA -0.485 61.896 62.300 0.135 0.000 0.814 2 V CB -0.134 31.757 31.823 0.113 0.000 1.021 2 V HN 0.106 8.615 8.190 0.531 0.000 0.440 3 N N 6.253 124.966 118.700 0.022 0.000 2.598 3 N HA 0.119 4.825 4.740 -0.057 0.000 0.309 3 N C -0.535 174.919 175.510 -0.093 0.000 1.645 3 N CA 0.017 53.043 53.050 -0.040 0.000 0.936 3 N CB 0.590 39.059 38.487 -0.030 0.000 1.323 3 N HN 0.332 8.733 8.380 0.035 0.000 0.497 4 Q N -0.352 119.390 119.800 -0.097 0.000 3.105 4 Q HA 0.207 4.381 4.340 -0.277 0.000 0.280 4 Q C -0.926 174.927 176.000 -0.244 0.000 1.042 4 Q CA -0.784 54.917 55.803 -0.170 0.000 0.857 4 Q CB 2.390 31.121 28.738 -0.012 0.000 1.468 4 Q HN 0.055 8.239 8.270 -0.052 0.055 0.494 5 H N 2.288 121.363 119.070 0.008 0.000 3.067 5 H HA 0.112 4.671 4.556 0.005 0.000 0.265 5 H C -0.173 175.159 175.328 0.007 0.000 1.234 5 H CA 0.262 56.314 56.048 0.006 0.000 1.452 5 H CB -0.585 29.181 29.762 0.006 0.000 1.527 5 H HN 0.212 8.528 8.280 0.060 0.000 0.486 6 L N 1.582 122.846 121.223 0.068 0.000 2.529 6 L HA 0.103 4.477 4.340 0.057 0.000 0.223 6 L C 0.581 177.480 176.870 0.049 0.000 1.113 6 L CA -0.691 54.179 54.840 0.050 0.000 0.861 6 L CB -0.333 41.740 42.059 0.023 0.000 1.012 6 L HN -0.326 7.919 8.230 0.024 0.000 0.461 7 C N -1.444 117.891 119.300 0.059 0.000 0.168 7 C HA -0.393 4.097 4.460 0.050 0.000 0.017 7 C C 2.199 177.210 174.990 0.035 0.000 0.171 7 C CA 1.199 60.246 59.018 0.048 0.000 0.499 7 C CB 0.290 28.058 27.740 0.047 0.000 3.212 7 C HN -0.173 8.059 8.230 0.074 0.042 1.118 8 G N -0.642 108.179 108.800 0.035 0.000 2.941 8 G HA2 -0.286 3.698 3.960 0.039 0.000 0.206 8 G HA3 -0.286 3.698 3.960 0.040 0.000 0.206 8 G C 0.565 175.481 174.900 0.026 0.000 1.403 8 G CA 2.593 47.715 45.100 0.036 0.000 0.805 8 G HN 0.538 8.850 8.290 0.036 0.000 0.689 9 S N 1.539 117.253 115.700 0.024 0.000 2.565 9 S HA -0.434 4.042 4.470 0.010 0.000 0.310 9 S C 2.288 176.893 174.600 0.007 0.000 1.244 9 S CA 3.508 61.715 58.200 0.012 0.000 1.170 9 S CB -0.192 63.014 63.200 0.010 0.000 1.179 9 S HN 0.086 8.412 8.310 0.027 0.000 0.441 10 D N 1.522 121.930 120.400 0.013 0.000 2.146 10 D HA 0.013 4.659 4.640 0.010 0.000 0.209 10 D C 1.875 178.178 176.300 0.005 0.000 0.973 10 D CA 3.071 57.079 54.000 0.012 0.000 0.860 10 D CB 0.376 41.188 40.800 0.021 0.000 1.015 10 D HN -0.814 7.561 8.370 0.019 0.006 0.465 11 L N -0.970 120.258 121.223 0.007 0.000 2.051 11 L HA -0.227 4.108 4.340 -0.008 0.000 0.214 11 L C 1.955 178.811 176.870 -0.023 0.000 1.076 11 L CA 3.550 58.387 54.840 -0.004 0.000 0.758 11 L CB -0.938 41.124 42.059 0.005 0.000 0.890 11 L HN 0.306 8.351 8.230 0.016 0.194 0.433 12 V N -1.739 118.162 119.914 -0.022 0.000 2.626 12 V HA -0.316 3.743 4.120 -0.102 0.000 0.252 12 V C 1.504 177.528 176.094 -0.117 0.000 1.067 12 V CA 3.301 65.555 62.300 -0.076 0.000 1.081 12 V CB -0.492 31.322 31.823 -0.016 0.000 0.686 12 V HN 0.423 8.482 8.190 -0.001 0.131 0.468 13 E N 0.377 120.550 120.200 -0.045 0.000 2.028 13 E HA -0.402 3.949 4.350 0.000 0.000 0.191 13 E C 2.133 178.744 176.600 0.018 0.000 0.988 13 E CA 3.052 59.451 56.400 -0.001 0.000 0.799 13 E CB -0.428 29.283 29.700 0.017 0.000 0.755 13 E HN -0.087 8.100 8.360 -0.024 0.158 0.447 14 A N -0.464 122.352 122.820 -0.007 0.000 1.933 14 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 14 A C 2.407 179.956 177.584 -0.059 0.000 1.175 14 A CA 2.990 55.017 52.037 -0.016 0.000 0.628 14 A CB -0.794 18.200 19.000 -0.010 0.000 0.814 14 A HN 0.242 8.387 8.150 -0.008 0.000 0.444 15 L N -3.282 117.889 121.223 -0.087 0.000 2.187 15 L HA -0.343 3.939 4.340 -0.097 0.000 0.213 15 L C 1.194 177.969 176.870 -0.159 0.000 1.100 15 L CA 3.433 58.191 54.840 -0.137 0.000 0.765 15 L CB -1.093 40.843 42.059 -0.204 0.000 0.904 15 L HN -0.004 8.078 8.230 -0.080 0.101 0.437 16 Y N 1.520 121.652 120.300 -0.279 0.000 2.174 16 Y HA -0.290 4.087 4.550 -0.288 0.000 0.273 16 Y C 1.711 177.547 175.900 -0.105 0.000 1.087 16 Y CA 2.862 60.821 58.100 -0.236 0.000 1.078 16 Y CB -0.012 38.321 38.460 -0.213 0.000 1.010 16 Y HN -0.431 7.659 8.280 -0.042 0.165 0.478 17 L N -3.701 117.120 121.223 -0.669 0.000 2.270 17 L HA -0.391 3.345 4.340 -1.007 0.000 0.217 17 L C 1.118 177.792 176.870 -0.326 0.000 1.107 17 L CA 2.757 57.214 54.840 -0.638 0.000 0.772 17 L CB -0.509 41.379 42.059 -0.284 0.000 0.902 17 L HN -0.660 7.417 8.230 -0.255 0.000 0.439 18 V N -1.608 118.183 119.914 -0.206 0.000 2.355 18 V HA -0.192 3.873 4.120 -0.092 0.000 0.224 18 V C 1.187 177.217 176.094 -0.106 0.000 1.073 18 V CA 1.928 64.158 62.300 -0.117 0.000 1.059 18 V CB 0.090 31.862 31.823 -0.085 0.000 0.678 18 V HN -0.023 8.006 8.190 -0.189 0.048 0.479 19 C N -1.706 117.548 119.300 -0.076 0.000 2.518 19 C HA 0.019 4.465 4.460 -0.024 0.000 0.279 19 C C 1.474 176.462 174.990 -0.004 0.000 1.279 19 C CA 0.849 59.850 59.018 -0.027 0.000 1.703 19 C CB 0.175 27.919 27.740 0.008 0.000 2.072 19 C HN -0.302 7.881 8.230 -0.078 0.000 0.487 20 G N 0.544 109.351 108.800 0.011 0.000 2.168 20 G HA2 -0.446 3.684 3.960 0.283 0.000 0.257 20 G HA3 -0.446 3.582 3.960 0.115 0.001 0.257 20 G C -1.634 173.408 174.900 0.237 0.000 0.997 20 G CA 0.804 46.001 45.100 0.161 0.000 0.708 20 G HN 0.556 8.723 8.290 -0.036 0.101 0.520 21 E N -2.844 117.486 120.200 0.218 0.000 2.551 21 E HA -0.543 3.917 4.350 0.184 0.000 0.251 21 E C -0.578 176.118 176.600 0.160 0.000 1.210 21 E CA 0.932 57.472 56.400 0.233 0.000 0.725 21 E CB -1.982 27.945 29.700 0.378 0.000 1.290 21 E HN -0.280 8.119 8.360 0.157 0.056 0.413 22 R N -6.537 114.037 120.500 0.125 0.000 3.994 22 R HA -0.437 3.946 4.340 0.072 0.000 0.403 22 R C -1.321 175.047 176.300 0.113 0.000 1.126 22 R CA 1.484 57.639 56.100 0.093 0.000 1.143 22 R CB -1.712 28.629 30.300 0.069 0.000 1.695 22 R HN -0.426 7.864 8.270 0.113 0.048 0.555 26 Y N 0.523 120.901 120.300 0.130 0.000 1.916 26 Y HA -0.041 4.500 4.550 -0.014 0.000 0.309 26 Y C -1.972 173.933 175.900 0.008 0.000 1.182 26 Y CA 0.226 58.340 58.100 0.023 0.000 1.772 26 Y CB -0.044 38.425 38.460 0.014 0.000 1.264 26 Y HN -0.683 7.749 8.280 0.253 0.000 0.373 27 T N 2.385 116.697 114.554 -0.402 0.000 3.409 27 T HA 0.179 4.189 4.350 -0.566 0.000 0.242 27 T C -0.947 173.522 174.700 -0.385 0.000 1.000 27 T CA 0.123 61.955 62.100 -0.445 0.000 1.180 27 T CB 1.540 70.264 68.868 -0.239 0.000 1.210 27 T HN 0.080 8.200 8.240 -0.200 0.000 0.373 28 K N 2.547 122.821 120.400 -0.210 0.000 2.950 28 K HA 0.349 4.603 4.320 -0.110 0.000 0.199 28 K C -2.335 174.238 176.600 -0.046 0.000 1.144 28 K CA -1.151 55.069 56.287 -0.112 0.000 0.983 28 K CB 1.556 34.004 32.500 -0.088 0.000 1.187 28 K HN -0.115 8.022 8.250 -0.188 0.000 0.595 29 P HA 0.328 4.755 4.420 0.012 0.000 0.225 29 P C -0.548 176.771 177.300 0.032 0.000 1.768 29 P CA -0.624 62.496 63.100 0.034 0.000 0.943 29 P CB -1.551 30.204 31.700 0.091 0.000 1.936 30 T N 0.000 114.564 114.554 0.016 0.000 3.816 30 T HA 0.000 4.362 4.350 0.020 0.000 0.228 30 T CA 0.000 62.110 62.100 0.017 0.000 1.349 30 T CB 0.000 68.874 68.868 0.009 0.000 0.612 30 T HN 0.000 8.170 8.240 0.003 0.072 0.658