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 2bcx_1_B DATA FIRST_RESID 3614 DATA SEQUENCE KSKKAVWHKL LSKQRRRAVV ACFRMTP 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 3614 K HA 0.000 nan 4.320 nan 0.000 0.191 3614 K C 0.000 176.607 176.600 0.011 0.000 0.988 3614 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3614 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3615 S N 0.880 116.586 115.700 0.011 0.000 2.584 3615 S HA 0.184 4.654 4.470 -0.000 0.000 0.270 3615 S C 0.701 175.324 174.600 0.037 0.000 1.346 3615 S CA -0.318 57.895 58.200 0.022 0.000 1.018 3615 S CB 0.888 64.094 63.200 0.010 0.000 0.899 3615 S HN 0.265 nan 8.310 nan 0.000 0.542 3616 K N 2.232 122.678 120.400 0.077 0.000 2.404 3616 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 3616 K C 1.741 178.464 176.600 0.204 0.000 1.023 3616 K CA 0.158 56.512 56.287 0.113 0.000 1.094 3616 K CB -0.193 32.393 32.500 0.142 0.000 0.841 3616 K HN 0.734 nan 8.250 nan 0.000 0.523 3617 K N 1.346 121.837 120.400 0.152 0.000 2.113 3617 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 3617 K C 1.870 178.501 176.600 0.053 0.000 1.047 3617 K CA 1.476 57.830 56.287 0.111 0.000 0.928 3617 K CB -0.017 32.430 32.500 -0.089 0.000 0.716 3617 K HN 0.039 nan 8.250 nan 0.000 0.446 3618 A N 0.632 123.455 122.820 0.004 0.000 1.908 3618 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 3618 A C 2.232 179.871 177.584 0.092 0.000 1.181 3618 A CA 1.773 53.820 52.037 0.016 0.000 0.627 3618 A CB -0.605 18.396 19.000 0.003 0.000 0.818 3618 A HN 0.188 nan 8.150 nan 0.000 0.445 3619 V N -2.269 117.684 119.914 0.066 0.000 2.307 3619 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 3619 V C 2.248 178.379 176.094 0.061 0.000 1.045 3619 V CA 1.769 64.073 62.300 0.007 0.000 1.024 3619 V CB -1.172 30.590 31.823 -0.101 0.000 0.651 3619 V HN 0.780 nan 8.190 nan 0.000 0.449 3620 W N -0.160 121.187 121.300 0.078 0.000 2.318 3620 W HA -0.190 4.470 4.660 -0.000 0.000 0.313 3620 W C 2.659 179.277 176.519 0.166 0.000 1.221 3620 W CA 2.003 59.416 57.345 0.114 0.000 1.266 3620 W CB -0.553 28.991 29.460 0.140 0.000 1.150 3620 W HN 0.323 nan 8.180 nan 0.000 0.496 3621 H N -0.489 118.733 119.070 0.255 0.000 2.387 3621 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 3621 H C 2.212 177.599 175.328 0.099 0.000 1.090 3621 H CA 1.401 57.535 56.048 0.144 0.000 1.332 3621 H CB -0.081 29.740 29.762 0.098 0.000 1.386 3621 H HN 0.162 nan 8.280 nan 0.000 0.516 3622 K N 1.248 121.768 120.400 0.199 0.000 2.057 3622 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 3622 K C 2.197 178.842 176.600 0.074 0.000 1.050 3622 K CA 0.657 57.007 56.287 0.105 0.000 0.935 3622 K CB 0.028 32.567 32.500 0.065 0.000 0.715 3622 K HN 0.209 nan 8.250 nan 0.000 0.439 3623 L N 0.977 122.246 121.223 0.076 0.000 2.017 3623 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 3623 L C 2.575 179.486 176.870 0.068 0.000 1.073 3623 L CA 0.677 55.548 54.840 0.052 0.000 0.745 3623 L CB -0.551 41.528 42.059 0.033 0.000 0.894 3623 L HN 0.243 nan 8.230 nan 0.000 0.432 3624 L N -0.556 120.723 121.223 0.094 0.000 2.012 3624 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 3624 L C 2.586 179.474 176.870 0.029 0.000 1.073 3624 L CA 1.888 56.760 54.840 0.054 0.000 0.748 3624 L CB -0.595 41.471 42.059 0.011 0.000 0.891 3624 L HN 0.078 nan 8.230 nan 0.000 0.431 3625 S N -0.603 115.116 115.700 0.031 0.000 2.382 3625 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 3625 S C 1.913 176.531 174.600 0.030 0.000 1.027 3625 S CA 1.449 59.665 58.200 0.027 0.000 0.991 3625 S CB -0.230 62.992 63.200 0.038 0.000 0.823 3625 S HN 0.463 nan 8.310 nan 0.000 0.469 3626 K N 0.665 121.084 120.400 0.032 0.000 2.097 3626 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 3626 K C 2.401 179.017 176.600 0.027 0.000 1.050 3626 K CA 1.195 57.498 56.287 0.027 0.000 0.938 3626 K CB -0.153 32.360 32.500 0.022 0.000 0.718 3626 K HN 0.139 nan 8.250 nan 0.000 0.442 3627 Q N 1.480 121.297 119.800 0.029 0.000 2.119 3627 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 3627 Q C 1.757 177.772 176.000 0.027 0.000 0.972 3627 Q CA 1.534 57.354 55.803 0.028 0.000 0.847 3627 Q CB 0.002 28.760 28.738 0.033 0.000 0.903 3627 Q HN 0.151 nan 8.270 nan 0.000 0.433 3628 R N -0.464 120.051 120.500 0.024 0.000 2.096 3628 R HA -0.053 4.286 4.340 -0.000 0.000 0.235 3628 R C 2.462 178.781 176.300 0.032 0.000 1.127 3628 R CA 1.564 57.676 56.100 0.021 0.000 0.968 3628 R CB -0.172 30.136 30.300 0.013 0.000 0.861 3628 R HN 0.236 nan 8.270 nan 0.000 0.440 3629 R N -0.058 120.464 120.500 0.037 0.000 2.075 3629 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 3629 R C 2.368 178.702 176.300 0.056 0.000 1.126 3629 R CA 1.210 57.340 56.100 0.050 0.000 0.963 3629 R CB -0.228 30.098 30.300 0.042 0.000 0.858 3629 R HN 0.124 nan 8.270 nan 0.000 0.435 3630 R N 0.433 120.958 120.500 0.042 0.000 2.091 3630 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 3630 R C 2.120 178.448 176.300 0.048 0.000 1.136 3630 R CA 1.579 57.704 56.100 0.041 0.000 0.959 3630 R CB -0.180 30.138 30.300 0.030 0.000 0.856 3630 R HN 0.231 nan 8.270 nan 0.000 0.437 3631 A N -0.209 122.635 122.820 0.039 0.000 1.930 3631 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 3631 A C 2.178 179.785 177.584 0.038 0.000 1.175 3631 A CA 1.193 53.249 52.037 0.031 0.000 0.627 3631 A CB -0.275 18.735 19.000 0.017 0.000 0.815 3631 A HN 0.216 nan 8.150 nan 0.000 0.443 3632 V N -0.489 119.458 119.914 0.055 0.000 2.427 3632 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 3632 V C 2.548 178.759 176.094 0.196 0.000 1.051 3632 V CA 1.774 64.115 62.300 0.068 0.000 1.048 3632 V CB -0.424 31.454 31.823 0.092 0.000 0.666 3632 V HN 0.371 nan 8.190 nan 0.000 0.456 3633 V N 0.309 120.347 119.914 0.206 0.000 2.343 3633 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 3633 V C 2.694 178.907 176.094 0.197 0.000 1.051 3633 V CA 1.993 64.441 62.300 0.246 0.000 1.036 3633 V CB -0.985 30.906 31.823 0.113 0.000 0.654 3633 V HN 0.564 nan 8.190 nan 0.000 0.451 3634 A N -1.220 121.666 122.820 0.110 0.000 1.972 3634 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 3634 A C 2.400 180.024 177.584 0.066 0.000 1.169 3634 A CA 2.025 54.107 52.037 0.075 0.000 0.635 3634 A CB -1.130 17.896 19.000 0.044 0.000 0.810 3634 A HN 0.626 nan 8.150 nan 0.000 0.446 3635 C N -1.585 117.739 119.300 0.040 0.000 2.440 3635 C HA -0.057 4.403 4.460 -0.000 0.000 0.278 3635 C C 2.388 177.352 174.990 -0.042 0.000 1.295 3635 C CA 1.011 60.007 59.018 -0.037 0.000 1.738 3635 C CB -1.689 25.980 27.740 -0.119 0.000 1.987 3635 C HN 0.605 nan 8.230 nan 0.000 0.492 3636 F N 0.793 120.744 119.950 0.001 0.000 2.269 3636 F HA -0.070 4.457 4.527 0.000 0.000 0.301 3636 F C 2.734 178.534 175.800 0.001 0.000 1.082 3636 F CA 1.685 59.686 58.000 0.001 0.000 1.360 3636 F CB -0.205 38.795 39.000 0.001 0.000 1.041 3636 F HN 0.202 nan 8.300 nan 0.000 0.512 3637 R N -0.998 119.608 120.500 0.177 0.000 2.112 3637 R HA 0.007 4.347 4.340 -0.000 0.000 0.216 3637 R C 2.103 178.437 176.300 0.058 0.000 1.080 3637 R CA 0.809 56.970 56.100 0.101 0.000 0.996 3637 R CB -0.050 30.297 30.300 0.079 0.000 0.902 3637 R HN 0.174 nan 8.270 nan 0.000 0.449 3638 M N 0.130 119.754 119.600 0.039 0.000 2.288 3638 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 3638 M C 1.710 178.014 176.300 0.006 0.000 1.072 3638 M CA 1.190 56.500 55.300 0.017 0.000 1.132 3638 M CB -0.911 31.692 32.600 0.006 0.000 1.386 3638 M HN 0.075 nan 8.290 nan 0.000 0.432 3639 T N 1.588 116.140 114.554 -0.003 0.000 2.453 3639 T HA -0.189 4.160 4.350 -0.000 0.000 0.218 3639 T C -0.711 173.984 174.700 -0.009 0.000 1.437 3639 T CA 2.133 64.222 62.100 -0.017 0.000 1.049 3639 T CB -2.481 66.385 68.868 -0.004 0.000 0.804 3639 T HN 0.459 nan 8.240 nan 0.000 0.463 3640 P HA 0.000 nan 4.420 nan 0.000 0.216 3640 P CA 0.000 63.102 63.100 0.003 0.000 0.800 3640 P CB 0.000 31.705 31.700 0.009 0.000 0.726