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 1xrx_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTIEVDDELY SYIASHTKHI GESASDILRR XLKF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.027 0.000 0.988 2 K CA 0.000 56.301 56.287 0.023 0.000 0.838 2 K CB 0.000 32.513 32.500 0.022 0.000 1.064 3 T N 2.270 116.840 114.554 0.026 0.000 2.824 3 T HA 0.665 5.015 4.350 0.000 0.000 0.280 3 T C -0.556 174.163 174.700 0.031 0.000 0.995 3 T CA -0.657 61.461 62.100 0.031 0.000 1.009 3 T CB 0.329 69.215 68.868 0.030 0.000 0.955 3 T HN 0.455 nan 8.240 nan 0.000 0.452 4 I N 0.088 120.681 120.570 0.039 0.000 2.785 4 I HA 0.714 4.884 4.170 0.000 0.000 0.302 4 I C -0.569 175.578 176.117 0.051 0.000 1.069 4 I CA -1.035 60.287 61.300 0.038 0.000 1.045 4 I CB 2.340 40.361 38.000 0.034 0.000 1.236 4 I HN 0.407 nan 8.210 nan 0.000 0.429 5 E N 3.624 123.850 120.200 0.044 0.000 2.231 5 E HA 0.607 4.957 4.350 0.000 0.000 0.277 5 E C -1.050 175.585 176.600 0.059 0.000 0.999 5 E CA -0.830 55.600 56.400 0.050 0.000 0.827 5 E CB 2.498 32.218 29.700 0.033 0.000 1.101 5 E HN 0.588 nan 8.360 nan 0.000 0.393 6 V N -0.604 119.360 119.914 0.083 0.000 2.971 6 V HA 0.371 4.491 4.120 0.000 0.000 0.309 6 V C -0.777 175.372 176.094 0.093 0.000 1.130 6 V CA -1.416 60.940 62.300 0.092 0.000 0.964 6 V CB 1.774 33.674 31.823 0.128 0.000 1.029 6 V HN 0.739 nan 8.190 nan 0.000 0.427 7 D N 1.236 121.679 120.400 0.073 0.000 2.382 7 D HA 0.146 4.786 4.640 0.000 0.000 0.240 7 D C 0.586 176.941 176.300 0.093 0.000 1.146 7 D CA -0.103 53.933 54.000 0.060 0.000 0.897 7 D CB 0.627 41.450 40.800 0.039 0.000 1.197 7 D HN 0.540 nan 8.370 nan 0.000 0.432 8 D N 0.729 121.167 120.400 0.062 0.000 2.133 8 D HA -0.254 4.386 4.640 0.000 0.000 0.192 8 D C 1.512 177.890 176.300 0.129 0.000 1.001 8 D CA 1.395 55.437 54.000 0.070 0.000 0.844 8 D CB -0.189 40.623 40.800 0.021 0.000 0.944 8 D HN 0.777 nan 8.370 nan 0.000 0.447 9 E N -0.144 120.113 120.200 0.095 0.000 2.085 9 E HA -0.183 4.167 4.350 0.000 0.000 0.194 9 E C 2.137 178.826 176.600 0.148 0.000 0.994 9 E CA 0.504 56.965 56.400 0.102 0.000 0.801 9 E CB -0.094 29.636 29.700 0.050 0.000 0.743 9 E HN 0.082 nan 8.360 nan 0.000 0.453 10 L N 0.376 121.678 121.223 0.132 0.000 2.083 10 L HA -0.168 4.172 4.340 0.000 0.000 0.209 10 L C 2.121 179.117 176.870 0.209 0.000 1.083 10 L CA 1.685 56.617 54.840 0.153 0.000 0.752 10 L CB -0.794 41.325 42.059 0.099 0.000 0.899 10 L HN 0.248 nan 8.230 nan 0.000 0.433 11 Y N -0.291 120.063 120.300 0.090 0.000 2.145 11 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 11 Y C 2.633 178.588 175.900 0.092 0.000 1.145 11 Y CA 1.954 60.100 58.100 0.077 0.000 1.148 11 Y CB -0.487 38.004 38.460 0.051 0.000 0.981 11 Y HN 0.227 nan 8.280 nan 0.000 0.507 12 S N -0.450 115.466 115.700 0.360 0.000 2.370 12 S HA -0.252 4.218 4.470 0.000 0.000 0.226 12 S C 1.734 176.442 174.600 0.181 0.000 1.033 12 S CA 1.465 59.819 58.200 0.257 0.000 1.011 12 S CB -0.899 62.429 63.200 0.215 0.000 0.852 12 S HN 0.670 nan 8.310 nan 0.000 0.457 13 Y N 2.122 122.472 120.300 0.084 0.000 2.128 13 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 13 Y C 1.886 177.867 175.900 0.135 0.000 1.154 13 Y CA 1.133 59.295 58.100 0.104 0.000 1.149 13 Y CB -0.462 38.041 38.460 0.070 0.000 0.976 13 Y HN 0.197 nan 8.280 nan 0.000 0.505 14 I N -0.309 120.255 120.570 -0.010 0.000 2.202 14 I HA -0.291 3.879 4.170 0.000 0.000 0.242 14 I C 2.672 178.708 176.117 -0.134 0.000 1.091 14 I CA 1.132 62.341 61.300 -0.152 0.000 1.368 14 I CB -0.842 37.059 38.000 -0.165 0.000 1.058 14 I HN 0.281 nan 8.210 nan 0.000 0.410 15 A N 1.008 123.720 122.820 -0.180 0.000 1.908 15 A HA -0.254 4.066 4.320 0.000 0.000 0.218 15 A C 2.448 179.996 177.584 -0.061 0.000 1.181 15 A CA 2.338 54.290 52.037 -0.141 0.000 0.627 15 A CB -0.963 17.974 19.000 -0.105 0.000 0.818 15 A HN 0.545 nan 8.150 nan 0.000 0.445 16 S N -1.124 114.548 115.700 -0.046 0.000 2.500 16 S HA -0.164 4.306 4.470 0.000 0.000 0.239 16 S C 1.269 175.753 174.600 -0.193 0.000 0.989 16 S CA 1.395 59.539 58.200 -0.094 0.000 0.951 16 S CB -0.708 62.436 63.200 -0.093 0.000 0.759 16 S HN 0.689 nan 8.310 nan 0.000 0.523 17 H N 1.226 120.172 119.070 -0.207 0.000 2.533 17 H HA 0.315 4.871 4.556 0.000 0.000 0.271 17 H C 0.190 175.438 175.328 -0.134 0.000 1.000 17 H CA 0.259 56.191 56.048 -0.194 0.000 1.149 17 H CB -0.185 29.430 29.762 -0.245 0.000 1.375 17 H HN 0.293 nan 8.280 nan 0.000 0.582 18 T N 1.393 115.922 114.554 -0.041 0.000 2.908 18 T HA -0.009 4.341 4.350 0.000 0.000 0.301 18 T C 1.146 175.793 174.700 -0.090 0.000 1.019 18 T CA 0.164 62.238 62.100 -0.042 0.000 1.152 18 T CB 0.774 69.620 68.868 -0.036 0.000 0.966 18 T HN 0.284 nan 8.240 nan 0.000 0.540 19 K N 1.313 121.640 120.400 -0.122 0.000 2.435 19 K HA 0.098 4.418 4.320 0.000 0.000 0.199 19 K C 0.135 176.432 176.600 -0.505 0.000 1.153 19 K CA 0.471 56.576 56.287 -0.303 0.000 0.974 19 K CB 0.627 32.912 32.500 -0.358 0.000 0.997 19 K HN 0.611 nan 8.250 nan 0.000 0.547 20 H N 0.951 120.010 119.070 -0.018 0.000 2.860 20 H HA 0.315 4.871 4.556 0.000 0.000 0.312 20 H C 0.019 175.339 175.328 -0.013 0.000 0.995 20 H CA -0.728 55.312 56.048 -0.015 0.000 1.311 20 H CB 1.013 30.767 29.762 -0.014 0.000 1.478 20 H HN -0.080 nan 8.280 nan 0.000 0.508 21 I N 2.078 122.685 120.570 0.061 0.000 2.996 21 I HA -0.188 3.982 4.170 0.000 0.000 0.310 21 I C 1.412 177.557 176.117 0.046 0.000 1.225 21 I CA 1.527 62.849 61.300 0.037 0.000 1.442 21 I CB 0.191 38.204 38.000 0.022 0.000 1.334 21 I HN 1.033 nan 8.210 nan 0.000 0.550 22 G N 3.998 112.818 108.800 0.034 0.000 2.176 22 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 22 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 22 G C 0.202 175.121 174.900 0.031 0.000 0.979 22 G CA 0.254 45.372 45.100 0.030 0.000 0.641 22 G HN 0.819 nan 8.290 nan 0.000 0.530 23 E N 1.067 121.292 120.200 0.043 0.000 2.392 23 E HA 0.532 4.882 4.350 0.000 0.000 0.259 23 E C 0.895 177.507 176.600 0.020 0.000 1.108 23 E CA -0.005 56.418 56.400 0.037 0.000 0.916 23 E CB 0.729 30.473 29.700 0.073 0.000 0.989 23 E HN 0.676 nan 8.360 nan 0.000 0.432 24 S N 1.086 116.793 115.700 0.011 0.000 2.608 24 S HA 0.312 4.782 4.470 0.000 0.000 0.261 24 S C 1.064 175.662 174.600 -0.003 0.000 1.314 24 S CA -0.317 57.886 58.200 0.006 0.000 0.992 24 S CB 1.381 64.584 63.200 0.005 0.000 0.935 24 S HN 0.742 nan 8.310 nan 0.000 0.564 25 A N 1.320 124.134 122.820 -0.010 0.000 2.015 25 A HA 0.026 4.346 4.320 0.000 0.000 0.219 25 A C 2.275 179.853 177.584 -0.011 0.000 1.163 25 A CA 1.509 53.528 52.037 -0.029 0.000 0.646 25 A CB -1.352 17.627 19.000 -0.034 0.000 0.806 25 A HN 0.796 nan 8.150 nan 0.000 0.448 26 S N 0.289 115.992 115.700 0.005 0.000 2.383 26 S HA -0.129 4.341 4.470 0.000 0.000 0.227 26 S C 1.506 176.112 174.600 0.010 0.000 1.026 26 S CA 1.395 59.605 58.200 0.017 0.000 0.981 26 S CB -0.347 62.863 63.200 0.018 0.000 0.818 26 S HN 0.607 nan 8.310 nan 0.000 0.472 27 D N 1.431 121.833 120.400 0.003 0.000 2.144 27 D HA 0.026 4.666 4.640 0.000 0.000 0.200 27 D C 1.806 178.115 176.300 0.015 0.000 0.978 27 D CA 0.722 54.724 54.000 0.004 0.000 0.833 27 D CB -0.280 40.525 40.800 0.009 0.000 0.961 27 D HN 0.355 nan 8.370 nan 0.000 0.470 28 I N 0.244 120.818 120.570 0.007 0.000 2.163 28 I HA -0.206 3.964 4.170 0.000 0.000 0.240 28 I C 2.392 178.498 176.117 -0.018 0.000 1.081 28 I CA 0.692 61.989 61.300 -0.004 0.000 1.353 28 I CB -0.237 37.745 38.000 -0.030 0.000 1.054 28 I HN -0.030 nan 8.210 nan 0.000 0.407 29 L N 0.314 121.527 121.223 -0.017 0.000 2.042 29 L HA -0.209 4.131 4.340 0.000 0.000 0.210 29 L C 2.805 179.697 176.870 0.037 0.000 1.076 29 L CA 1.444 56.281 54.840 -0.005 0.000 0.749 29 L CB -0.516 41.549 42.059 0.011 0.000 0.893 29 L HN 0.175 nan 8.230 nan 0.000 0.432 30 R N -0.703 119.830 120.500 0.055 0.000 2.096 30 R HA -0.114 4.226 4.340 0.000 0.000 0.235 30 R C 1.516 177.845 176.300 0.049 0.000 1.127 30 R CA 0.649 56.796 56.100 0.079 0.000 0.968 30 R CB -0.169 30.135 30.300 0.006 0.000 0.861 30 R HN 0.271 nan 8.270 nan 0.000 0.440 34 K N -0.700 119.755 120.400 0.091 0.000 3.556 34 K HA -0.154 4.166 4.320 0.000 0.000 0.272 34 K C -0.008 176.669 176.600 0.128 0.000 1.243 34 K CA 1.229 57.567 56.287 0.086 0.000 0.981 34 K CB -1.498 31.044 32.500 0.070 0.000 1.319 34 K HN 0.288 nan 8.250 nan 0.000 0.505 35 F N 0.000 119.949 119.950 -0.002 0.000 2.286 35 F HA 0.000 4.527 4.527 0.000 0.000 0.279 35 F CA 0.000 57.998 58.000 -0.002 0.000 1.383 35 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 35 F HN 0.000 nan 8.300 nan 0.000 0.574