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 1xgl_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 4.516 4.527 -0.018 0.000 0.279 1 F C 0.000 175.787 175.800 -0.021 0.000 0.967 1 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 1 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 2 V N 2.723 122.772 119.914 0.224 0.000 3.158 2 V HA 0.414 4.467 4.120 -0.112 0.000 0.315 2 V C -1.751 174.222 176.094 -0.202 0.000 1.148 2 V CA -1.427 60.844 62.300 -0.049 0.000 1.042 2 V CB 2.365 34.201 31.823 0.022 0.000 1.101 2 V HN 0.131 8.651 8.190 0.550 0.000 0.448 3 N N 0.046 118.633 118.700 -0.189 0.000 2.818 3 N HA 0.181 4.782 4.740 -0.233 0.000 0.301 3 N C -1.127 174.273 175.510 -0.182 0.000 1.821 3 N CA -0.267 52.656 53.050 -0.212 0.000 0.930 3 N CB -0.189 38.166 38.487 -0.220 0.000 1.263 3 N HN 0.232 8.527 8.380 -0.141 0.000 0.487 4 Q N 0.467 120.170 119.800 -0.162 0.000 3.156 4 Q HA 0.105 4.292 4.340 -0.256 0.000 0.301 4 Q C -0.516 175.291 176.000 -0.323 0.000 1.026 4 Q CA -0.919 54.766 55.803 -0.196 0.000 0.827 4 Q CB 1.887 30.608 28.738 -0.029 0.000 1.490 4 Q HN -0.031 8.177 8.270 -0.103 0.000 0.492 5 H N 0.863 119.956 119.070 0.039 0.000 2.423 5 H HA 0.306 4.873 4.556 0.017 0.000 0.227 5 H C -1.235 174.098 175.328 0.008 0.000 1.596 5 H CA -0.861 55.199 56.048 0.019 0.000 1.207 5 H CB -1.223 28.543 29.762 0.006 0.000 1.595 5 H HN 0.360 8.694 8.280 0.090 0.000 0.534 6 L N 1.804 123.070 121.223 0.072 0.000 2.389 6 L HA 0.167 4.528 4.340 0.035 0.000 0.265 6 L C -0.277 176.591 176.870 -0.002 0.000 1.167 6 L CA -0.446 54.423 54.840 0.048 0.000 1.045 6 L CB -1.585 40.518 42.059 0.074 0.000 1.351 6 L HN -0.075 8.128 8.230 0.041 0.052 0.419 7 C N 5.977 125.250 119.300 -0.044 0.000 3.075 7 C HA 0.254 4.700 4.460 -0.024 0.000 0.262 7 C C 0.764 175.717 174.990 -0.062 0.000 1.371 7 C CA -0.658 58.337 59.018 -0.037 0.000 1.594 7 C CB -1.958 25.779 27.740 -0.006 0.000 1.849 7 C HN 0.451 8.630 8.230 -0.085 0.000 0.475 8 G N 6.250 114.996 108.800 -0.089 0.000 3.642 8 G HA2 -0.350 3.514 3.960 -0.160 0.000 0.205 8 G HA3 -0.350 3.591 3.960 -0.032 0.000 0.205 8 G C 0.515 175.343 174.900 -0.120 0.000 1.526 8 G CA 1.003 46.044 45.100 -0.098 0.000 1.097 8 G HN -0.029 8.207 8.290 -0.091 0.000 0.596 9 S N 2.734 118.344 115.700 -0.149 0.000 2.409 9 S HA -0.412 4.005 4.470 -0.090 0.000 0.237 9 S C 1.817 176.416 174.600 -0.002 0.000 1.060 9 S CA 3.335 61.446 58.200 -0.148 0.000 1.052 9 S CB -0.172 62.851 63.200 -0.294 0.000 0.871 9 S HN 0.330 8.545 8.310 -0.159 0.000 0.465 10 H N 0.629 119.650 119.070 -0.082 0.000 2.553 10 H HA 0.050 4.556 4.556 -0.084 0.000 0.276 10 H C 1.689 176.947 175.328 -0.117 0.000 0.979 10 H CA 0.878 56.876 56.048 -0.084 0.000 1.268 10 H CB 0.532 30.266 29.762 -0.047 0.000 1.450 10 H HN -0.032 8.113 8.280 -0.169 0.034 0.527 11 L N -0.015 121.187 121.223 -0.035 0.000 2.217 11 L HA -0.238 4.048 4.340 -0.090 0.000 0.211 11 L C 1.624 178.368 176.870 -0.210 0.000 1.107 11 L CA 2.689 57.450 54.840 -0.131 0.000 0.783 11 L CB -0.395 41.550 42.059 -0.190 0.000 0.919 11 L HN -0.713 7.390 8.230 -0.054 0.095 0.442 12 V N -0.166 119.602 119.914 -0.242 0.000 2.273 12 V HA -0.455 3.429 4.120 -0.394 0.000 0.242 12 V C 1.629 177.464 176.094 -0.432 0.000 1.035 12 V CA 4.100 66.153 62.300 -0.412 0.000 1.013 12 V CB -0.573 31.027 31.823 -0.371 0.000 0.652 12 V HN 0.509 8.561 8.190 -0.185 0.027 0.452 13 E N -0.389 119.666 120.200 -0.242 0.000 2.160 13 E HA -0.315 3.925 4.350 -0.184 0.000 0.195 13 E C 2.165 178.726 176.600 -0.064 0.000 0.991 13 E CA 2.987 59.302 56.400 -0.142 0.000 0.810 13 E CB -0.178 29.488 29.700 -0.055 0.000 0.742 13 E HN -0.636 7.630 8.360 -0.158 0.000 0.466 14 A N -0.827 121.953 122.820 -0.067 0.000 1.874 14 A HA -0.142 4.154 4.320 -0.039 0.000 0.214 14 A C 1.868 179.421 177.584 -0.051 0.000 1.189 14 A CA 2.806 54.813 52.037 -0.051 0.000 0.615 14 A CB -0.619 18.348 19.000 -0.054 0.000 0.830 14 A HN -0.097 7.878 8.150 -0.079 0.128 0.443 15 L N -1.071 120.101 121.223 -0.085 0.000 2.083 15 L HA -0.398 3.836 4.340 -0.177 0.000 0.209 15 L C 1.322 178.100 176.870 -0.152 0.000 1.083 15 L CA 2.871 57.605 54.840 -0.177 0.000 0.752 15 L CB 0.007 41.876 42.059 -0.318 0.000 0.899 15 L HN -0.448 7.610 8.230 -0.105 0.109 0.433 16 Y N -3.384 116.732 120.300 -0.307 0.000 2.293 16 Y HA -0.155 4.369 4.550 -0.162 -0.071 0.291 16 Y C 2.859 178.728 175.900 -0.051 0.000 1.137 16 Y CA 2.080 60.092 58.100 -0.146 0.000 1.202 16 Y CB -0.691 37.751 38.460 -0.030 0.000 0.990 16 Y HN -0.155 8.293 8.280 0.292 0.008 0.537 17 L N -1.194 120.086 121.223 0.094 0.000 2.217 17 L HA -0.226 4.153 4.340 0.064 0.000 0.211 17 L C 0.998 177.880 176.870 0.021 0.000 1.107 17 L CA 2.769 57.638 54.840 0.048 0.000 0.783 17 L CB -0.824 41.246 42.059 0.018 0.000 0.919 17 L HN -0.613 7.563 8.230 0.077 0.100 0.442 18 V N -1.519 118.393 119.914 -0.003 0.000 2.500 18 V HA -0.196 3.923 4.120 -0.003 0.000 0.243 18 V C 1.588 177.681 176.094 -0.002 0.000 1.039 18 V CA 2.888 65.180 62.300 -0.012 0.000 1.053 18 V CB 0.406 32.208 31.823 -0.035 0.000 0.695 18 V HN -0.306 7.747 8.190 -0.016 0.128 0.463 19 C N -1.317 117.976 119.300 -0.013 0.000 2.476 19 C HA -0.117 4.370 4.460 0.045 0.000 0.278 19 C C 1.147 176.183 174.990 0.076 0.000 1.274 19 C CA 2.236 61.282 59.018 0.045 0.000 1.713 19 C CB 0.198 27.995 27.740 0.095 0.000 2.039 19 C HN 0.124 8.320 8.230 -0.057 0.000 0.484 20 G N -1.131 107.718 108.800 0.081 0.000 2.132 20 G HA2 -0.324 3.678 3.960 0.071 0.000 0.228 20 G HA3 -0.324 3.667 3.960 0.052 0.000 0.228 20 G C -0.860 174.085 174.900 0.074 0.000 1.000 20 G CA -0.083 45.059 45.100 0.071 0.000 0.693 20 G HN -0.379 7.958 8.290 0.078 0.000 0.515 21 E N -2.848 117.431 120.200 0.131 0.000 2.257 21 E HA -0.391 4.020 4.350 0.103 0.000 0.217 21 E C -1.458 175.104 176.600 -0.062 0.000 1.248 21 E CA 1.116 57.539 56.400 0.039 0.000 0.691 21 E CB -1.220 28.473 29.700 -0.012 0.000 1.185 21 E HN 0.237 8.677 8.360 0.195 0.038 0.377 22 R N 0.115 120.623 120.500 0.013 0.000 2.562 22 R HA 0.243 4.548 4.340 -0.058 0.000 0.298 22 R C 0.246 176.525 176.300 -0.035 0.000 0.961 22 R CA -0.783 55.307 56.100 -0.016 0.000 0.881 22 R CB 1.378 31.699 30.300 0.035 0.000 1.159 22 R HN -0.334 8.038 8.270 0.170 0.000 0.450 23 G N 5.710 114.459 108.800 -0.085 0.000 1.980 23 G HA2 -0.335 3.553 3.960 -0.121 0.000 0.241 23 G HA3 -0.335 3.616 3.960 -0.015 0.000 0.241 23 G C -0.702 174.213 174.900 0.025 0.000 0.728 23 G CA 1.002 46.061 45.100 -0.068 0.000 0.968 23 G HN 0.442 8.682 8.290 -0.082 0.000 0.377 24 F N -0.291 119.646 119.950 -0.022 0.000 2.629 24 F HA 0.189 4.767 4.527 0.085 0.000 0.386 24 F C -1.619 174.218 175.800 0.062 0.000 1.135 24 F CA -2.461 55.536 58.000 -0.006 0.000 1.116 24 F CB 1.580 40.493 39.000 -0.145 0.000 1.426 24 F HN -0.814 7.154 8.300 -0.554 0.000 0.501 25 F N -2.092 118.148 119.950 0.483 0.000 2.593 25 F HA 0.220 4.858 4.527 0.186 0.000 0.320 25 F C -1.589 174.528 175.800 0.527 0.000 1.060 25 F CA -1.193 57.004 58.000 0.328 0.000 0.940 25 F CB 2.913 42.029 39.000 0.193 0.000 1.268 25 F HN -0.330 8.019 8.300 0.081 0.000 0.475 26 Y N 0.007 120.483 120.300 0.293 0.000 3.021 26 Y HA -0.168 4.547 4.550 0.275 0.000 0.150 26 Y C -1.770 174.274 175.900 0.241 0.000 2.465 26 Y CA -0.269 57.965 58.100 0.225 0.000 1.302 26 Y CB -0.324 38.169 38.460 0.055 0.000 1.899 26 Y HN 0.177 8.728 8.280 0.452 0.000 0.308 27 T N 0.923 115.485 114.554 0.013 0.000 3.416 27 T HA 0.491 4.848 4.350 0.012 0.000 0.245 27 T C -1.950 172.688 174.700 -0.103 0.000 1.081 27 T CA -2.834 59.248 62.100 -0.030 0.000 1.190 27 T CB -0.834 68.035 68.868 0.002 0.000 1.068 27 T HN -0.277 8.006 8.240 0.073 0.000 0.580 28 P HA -0.204 4.122 4.420 -0.157 0.000 0.238 28 P C -0.990 176.267 177.300 -0.072 0.000 1.066 28 P CA 0.630 63.631 63.100 -0.165 0.000 0.836 28 P CB -0.006 31.573 31.700 -0.203 0.000 0.743 29 K N 4.420 124.794 120.400 -0.042 0.000 2.267 29 K HA 0.105 4.412 4.320 -0.022 0.000 0.282 29 K C -0.937 175.653 176.600 -0.017 0.000 1.078 29 K CA -0.000 56.274 56.287 -0.021 0.000 0.903 29 K CB 0.623 33.117 32.500 -0.009 0.000 1.111 29 K HN 0.075 8.302 8.250 -0.038 0.000 0.475 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 30 T HN 0.000 8.230 8.240 -0.017 0.000 0.658