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 1g1x_1_C DATA FIRST_RESID 30 DATA SEQUENCE DLRDYRNVEV LKRFLXXXXX ILPRXXTGLS GKEQRILAKT IKRARILGLL DATA SEQUENCE PFT 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.265 176.300 -0.058 0.000 2.045 30 D CA 0.000 53.976 54.000 -0.041 0.000 0.868 30 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 31 L N 2.446 123.632 121.223 -0.061 0.000 2.642 31 L HA 0.014 4.354 4.340 -0.000 0.000 0.236 31 L C 2.215 179.032 176.870 -0.090 0.000 1.169 31 L CA 0.812 55.593 54.840 -0.098 0.000 0.851 31 L CB -0.008 41.992 42.059 -0.098 0.000 0.968 31 L HN 0.285 nan 8.230 nan 0.000 0.453 32 R N -0.735 119.722 120.500 -0.071 0.000 2.175 32 R HA -0.004 4.336 4.340 -0.000 0.000 0.202 32 R C 0.492 176.732 176.300 -0.101 0.000 1.018 32 R CA 0.034 56.101 56.100 -0.054 0.000 1.029 32 R CB -0.017 30.258 30.300 -0.040 0.000 0.959 32 R HN 0.164 nan 8.270 nan 0.000 0.480 33 D N 1.436 121.738 120.400 -0.163 0.000 2.380 33 D HA -0.124 4.516 4.640 -0.000 0.000 0.270 33 D C 0.301 176.442 176.300 -0.265 0.000 1.363 33 D CA -0.123 53.696 54.000 -0.302 0.000 1.057 33 D CB 0.108 40.779 40.800 -0.214 0.000 1.096 33 D HN 0.232 nan 8.370 nan 0.000 0.524 34 Y N 1.775 122.054 120.300 -0.034 0.000 2.497 34 Y HA 0.264 4.814 4.550 -0.000 0.000 0.345 34 Y C 0.756 176.640 175.900 -0.027 0.000 1.204 34 Y CA -0.384 57.693 58.100 -0.038 0.000 1.265 34 Y CB -0.318 38.118 38.460 -0.039 0.000 1.121 34 Y HN 0.308 nan 8.280 nan 0.000 0.493 35 R N -0.034 120.456 120.500 -0.016 0.000 2.541 35 R HA 0.085 4.425 4.340 -0.000 0.000 0.332 35 R C 0.043 176.348 176.300 0.010 0.000 0.951 35 R CA -0.069 56.062 56.100 0.052 0.000 1.136 35 R CB 0.180 30.494 30.300 0.024 0.000 1.449 35 R HN 0.350 nan 8.270 nan 0.000 0.531 36 N N 1.628 120.318 118.700 -0.016 0.000 3.254 36 N HA 0.020 4.760 4.740 -0.000 0.000 0.308 36 N C 1.008 176.532 175.510 0.024 0.000 1.281 36 N CA -0.273 52.776 53.050 -0.002 0.000 1.212 36 N CB 0.472 38.951 38.487 -0.013 0.000 1.478 36 N HN -0.090 nan 8.380 nan 0.000 0.548 37 V N 1.019 120.951 119.914 0.030 0.000 2.317 37 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 37 V C 2.400 178.520 176.094 0.043 0.000 1.065 37 V CA 1.612 63.934 62.300 0.038 0.000 1.049 37 V CB -0.515 31.328 31.823 0.033 0.000 0.651 37 V HN 0.625 nan 8.190 nan 0.000 0.450 38 E N -0.146 120.074 120.200 0.034 0.000 2.045 38 E HA -0.276 4.074 4.350 -0.000 0.000 0.212 38 E C 2.296 178.926 176.600 0.051 0.000 1.039 38 E CA 2.090 58.510 56.400 0.033 0.000 0.860 38 E CB -0.835 28.879 29.700 0.023 0.000 0.776 38 E HN 0.450 nan 8.360 nan 0.000 0.467 39 V N 1.035 120.989 119.914 0.067 0.000 2.283 39 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 39 V C 2.565 178.790 176.094 0.218 0.000 1.039 39 V CA 1.420 63.793 62.300 0.122 0.000 1.016 39 V CB -0.372 31.528 31.823 0.128 0.000 0.650 39 V HN 0.256 nan 8.190 nan 0.000 0.449 40 L N 0.077 121.398 121.223 0.163 0.000 2.043 40 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 40 L C 2.638 179.639 176.870 0.218 0.000 1.075 40 L CA 2.436 57.380 54.840 0.173 0.000 0.752 40 L CB -0.971 41.118 42.059 0.050 0.000 0.891 40 L HN 0.416 nan 8.230 nan 0.000 0.432 41 K N 0.104 120.579 120.400 0.126 0.000 2.049 41 K HA -0.294 4.026 4.320 -0.000 0.000 0.219 41 K C 2.341 179.003 176.600 0.102 0.000 1.056 41 K CA 1.753 58.092 56.287 0.087 0.000 0.946 41 K CB -0.077 32.454 32.500 0.052 0.000 0.723 41 K HN 0.108 nan 8.250 nan 0.000 0.453 42 R N 0.017 120.569 120.500 0.087 0.000 2.159 42 R HA -0.198 4.142 4.340 -0.000 0.000 0.249 42 R C 2.111 178.361 176.300 -0.082 0.000 1.136 42 R CA 1.892 57.960 56.100 -0.053 0.000 0.951 42 R CB -1.149 29.017 30.300 -0.222 0.000 0.876 42 R HN 0.335 nan 8.270 nan 0.000 0.440 43 F N 0.385 120.329 119.950 -0.009 0.000 2.816 43 F HA 0.150 4.677 4.527 -0.000 0.000 0.302 43 F C 1.315 177.108 175.800 -0.012 0.000 1.178 43 F CA 0.074 58.068 58.000 -0.010 0.000 1.421 43 F CB -0.249 38.744 39.000 -0.011 0.000 1.114 43 F HN -0.109 nan 8.300 nan 0.000 0.573 51 L N 7.306 128.576 121.223 0.078 0.000 2.499 51 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 51 L C -1.721 175.191 176.870 0.070 0.000 1.195 51 L CA -1.236 53.648 54.840 0.072 0.000 0.882 51 L CB 0.041 42.151 42.059 0.084 0.000 1.133 51 L HN 0.286 nan 8.230 nan 0.000 0.483 52 P HA 0.119 nan 4.420 nan 0.000 0.271 52 P C -0.441 176.886 177.300 0.046 0.000 1.218 52 P CA -0.386 62.737 63.100 0.039 0.000 0.780 52 P CB 0.656 32.372 31.700 0.027 0.000 0.901 57 G N 3.788 112.620 108.800 0.054 0.000 2.687 57 G HA2 0.105 4.065 3.960 -0.000 0.000 0.209 57 G HA3 0.105 4.065 3.960 -0.000 0.000 0.209 57 G C 0.745 175.696 174.900 0.084 0.000 1.146 57 G CA 0.140 45.272 45.100 0.052 0.000 0.787 57 G HN 0.756 nan 8.290 nan 0.000 0.532 58 L N 1.241 122.544 121.223 0.134 0.000 2.483 58 L HA 0.173 4.513 4.340 -0.000 0.000 0.275 58 L C 1.341 178.245 176.870 0.057 0.000 1.220 58 L CA -0.239 54.665 54.840 0.107 0.000 0.833 58 L CB 0.749 42.875 42.059 0.112 0.000 1.102 58 L HN 0.291 nan 8.230 nan 0.000 0.490 59 S N 0.929 116.652 115.700 0.038 0.000 2.681 59 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 59 S C 1.133 175.741 174.600 0.014 0.000 1.209 59 S CA -0.245 57.968 58.200 0.023 0.000 0.988 59 S CB 1.446 64.656 63.200 0.017 0.000 1.006 59 S HN 0.758 nan 8.310 nan 0.000 0.558 60 G N 0.418 109.224 108.800 0.010 0.000 2.440 60 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 60 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 60 G C 1.307 176.206 174.900 -0.001 0.000 1.154 60 G CA 1.034 46.137 45.100 0.005 0.000 0.767 60 G HN 0.772 nan 8.290 nan 0.000 0.552 61 K N 0.270 120.669 120.400 -0.002 0.000 2.186 61 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 61 K C 2.374 178.966 176.600 -0.014 0.000 1.052 61 K CA 0.856 57.138 56.287 -0.007 0.000 0.965 61 K CB -0.028 32.469 32.500 -0.005 0.000 0.746 61 K HN 0.407 nan 8.250 nan 0.000 0.457 62 E N 0.701 120.895 120.200 -0.012 0.000 2.017 62 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 62 E C 1.042 177.614 176.600 -0.046 0.000 0.997 62 E CA 0.754 57.139 56.400 -0.024 0.000 0.804 62 E CB -0.058 29.638 29.700 -0.007 0.000 0.757 62 E HN 0.233 nan 8.360 nan 0.000 0.448 63 Q N 0.088 119.869 119.800 -0.031 0.000 3.261 63 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 63 Q C 0.783 176.755 176.000 -0.047 0.000 1.184 63 Q CA 0.836 56.614 55.803 -0.043 0.000 1.233 63 Q CB 0.406 29.137 28.738 -0.011 0.000 1.393 63 Q HN 0.064 nan 8.270 nan 0.000 0.695 64 R N -1.047 119.426 120.500 -0.044 0.000 1.252 64 R HA -0.310 4.030 4.340 -0.000 0.000 0.031 64 R C 1.638 177.908 176.300 -0.049 0.000 0.958 64 R CA 2.652 58.730 56.100 -0.038 0.000 1.965 64 R CB -2.076 28.209 30.300 -0.024 0.000 0.201 64 R HN 0.835 nan 8.270 nan 0.000 0.724 65 I N 1.022 121.561 120.570 -0.051 0.000 2.163 65 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 65 I C 2.538 178.607 176.117 -0.080 0.000 1.085 65 I CA 1.791 63.060 61.300 -0.053 0.000 1.347 65 I CB -0.293 37.677 38.000 -0.049 0.000 1.044 65 I HN 0.347 nan 8.210 nan 0.000 0.408 66 L N 1.330 122.479 121.223 -0.124 0.000 1.934 66 L HA -0.284 4.056 4.340 -0.000 0.000 0.227 66 L C 2.636 179.419 176.870 -0.144 0.000 1.084 66 L CA 2.613 57.332 54.840 -0.201 0.000 0.790 66 L CB -1.104 40.779 42.059 -0.294 0.000 0.896 66 L HN 0.268 nan 8.230 nan 0.000 0.437 67 A N -0.962 121.788 122.820 -0.118 0.000 1.984 67 A HA -0.425 3.895 4.320 -0.000 0.000 0.224 67 A C 2.473 180.014 177.584 -0.071 0.000 1.256 67 A CA 2.865 54.852 52.037 -0.084 0.000 0.679 67 A CB -1.004 17.962 19.000 -0.056 0.000 0.829 67 A HN 0.636 nan 8.150 nan 0.000 0.483 68 K N -1.856 118.511 120.400 -0.057 0.000 2.103 68 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 68 K C 2.206 178.785 176.600 -0.034 0.000 1.052 68 K CA 1.506 57.769 56.287 -0.041 0.000 0.945 68 K CB -0.244 32.241 32.500 -0.026 0.000 0.722 68 K HN 0.568 nan 8.250 nan 0.000 0.443 69 T N 1.809 116.347 114.554 -0.027 0.000 2.595 69 T HA -0.162 4.188 4.350 -0.000 0.000 0.264 69 T C 1.788 176.480 174.700 -0.015 0.000 1.058 69 T CA 1.609 63.719 62.100 0.016 0.000 1.166 69 T CB -0.255 68.602 68.868 -0.019 0.000 0.863 69 T HN 0.166 nan 8.240 nan 0.000 0.415 70 I N 0.920 121.450 120.570 -0.067 0.000 2.229 70 I HA -0.286 3.884 4.170 -0.000 0.000 0.250 70 I C 2.340 178.381 176.117 -0.126 0.000 1.096 70 I CA 1.604 62.851 61.300 -0.088 0.000 1.358 70 I CB -0.409 37.530 38.000 -0.102 0.000 1.047 70 I HN 0.305 nan 8.210 nan 0.000 0.422 71 K N 0.008 120.336 120.400 -0.120 0.000 2.366 71 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 71 K C 2.130 178.648 176.600 -0.137 0.000 1.044 71 K CA 0.535 56.731 56.287 -0.153 0.000 0.973 71 K CB 0.039 32.480 32.500 -0.098 0.000 0.767 71 K HN 0.337 nan 8.250 nan 0.000 0.475 72 R N 0.273 120.710 120.500 -0.105 0.000 2.090 72 R HA 0.101 4.441 4.340 -0.000 0.000 0.219 72 R C 2.373 178.599 176.300 -0.123 0.000 1.100 72 R CA 0.824 56.844 56.100 -0.134 0.000 0.991 72 R CB -0.156 30.043 30.300 -0.169 0.000 0.893 72 R HN 0.096 nan 8.270 nan 0.000 0.443 73 A N 1.655 124.441 122.820 -0.056 0.000 1.865 73 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 73 A C 2.060 179.604 177.584 -0.067 0.000 1.191 73 A CA 1.459 53.487 52.037 -0.016 0.000 0.623 73 A CB -0.510 18.495 19.000 0.008 0.000 0.826 73 A HN 0.216 nan 8.150 nan 0.000 0.444 74 R N -0.588 119.808 120.500 -0.173 0.000 2.113 74 R HA -0.195 4.144 4.340 -0.000 0.000 0.244 74 R C 2.047 178.312 176.300 -0.058 0.000 1.142 74 R CA 1.955 57.871 56.100 -0.308 0.000 0.953 74 R CB -0.707 29.070 30.300 -0.872 0.000 0.860 74 R HN 0.639 nan 8.270 nan 0.000 0.438 75 I N 0.940 121.504 120.570 -0.009 0.000 2.208 75 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 75 I C 2.098 178.265 176.117 0.084 0.000 1.097 75 I CA 1.215 62.595 61.300 0.133 0.000 1.363 75 I CB -0.311 37.722 38.000 0.055 0.000 1.051 75 I HN 0.183 nan 8.210 nan 0.000 0.413 76 L N 0.727 121.960 121.223 0.018 0.000 2.549 76 L HA -0.059 4.281 4.340 -0.000 0.000 0.230 76 L C 1.770 178.671 176.870 0.052 0.000 1.162 76 L CA 0.879 55.730 54.840 0.018 0.000 0.834 76 L CB -0.890 41.169 42.059 0.001 0.000 0.947 76 L HN 0.605 nan 8.230 nan 0.000 0.452 77 G N -0.455 108.397 108.800 0.086 0.000 2.179 77 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 77 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 77 G C 0.939 175.881 174.900 0.070 0.000 0.977 77 G CA 0.510 45.674 45.100 0.106 0.000 0.641 77 G HN 0.320 nan 8.290 nan 0.000 0.533 78 L N -0.732 120.519 121.223 0.046 0.000 1.994 78 L HA 0.194 4.534 4.340 -0.000 0.000 0.208 78 L C 1.837 178.723 176.870 0.027 0.000 1.071 78 L CA 1.220 56.083 54.840 0.039 0.000 0.745 78 L CB -0.266 41.820 42.059 0.044 0.000 0.892 78 L HN 0.289 nan 8.230 nan 0.000 0.431 79 L N -0.677 120.544 121.223 -0.004 0.000 2.358 79 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 79 L C -2.311 174.543 176.870 -0.026 0.000 1.032 79 L CA -1.852 52.974 54.840 -0.024 0.000 0.805 79 L CB 1.393 43.415 42.059 -0.063 0.000 1.253 79 L HN -0.138 nan 8.230 nan 0.000 0.452 80 P HA 0.238 nan 4.420 nan 0.000 0.296 80 P C -0.189 177.133 177.300 0.037 0.000 1.301 80 P CA -0.467 62.685 63.100 0.086 0.000 0.862 80 P CB 1.329 33.079 31.700 0.083 0.000 1.046 81 F N 0.245 120.201 119.950 0.010 0.000 2.149 81 F HA 0.075 4.602 4.527 -0.000 0.000 0.294 81 F C 1.847 177.653 175.800 0.011 0.000 1.095 81 F CA 1.384 59.390 58.000 0.009 0.000 1.276 81 F CB -0.350 38.653 39.000 0.005 0.000 1.023 81 F HN 0.277 nan 8.300 nan 0.000 0.480 82 T N 0.000 114.687 114.554 0.221 0.000 0.000 82 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 82 T CA 0.000 62.172 62.100 0.119 0.000 0.000 82 T CB 0.000 68.927 68.868 0.099 0.000 0.000 82 T HN 0.000 nan 8.240 nan 0.000 0.000