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 1be3_1_I DATA FIRST_RESID 46 DATA SEQUENCE KRSVLCRESL RGQAAGRPLV ASVSLNVPAS VRY 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.602 176.600 0.003 0.000 0.988 46 K CA 0.000 56.289 56.287 0.004 0.000 0.838 46 K CB 0.000 32.502 32.500 0.003 0.000 1.064 47 R N 1.770 122.273 120.500 0.004 0.000 2.437 47 R HA 0.350 4.690 4.340 0.000 0.000 0.310 47 R C -0.857 175.445 176.300 0.005 0.000 0.955 47 R CA -0.599 55.504 56.100 0.004 0.000 0.851 47 R CB 1.838 32.140 30.300 0.004 0.000 1.161 47 R HN 0.768 nan 8.270 nan 0.000 0.446 48 S N 2.241 117.944 115.700 0.004 0.000 2.525 48 S HA 0.038 4.508 4.470 0.000 0.000 0.285 48 S C 0.313 174.916 174.600 0.005 0.000 1.283 48 S CA -0.208 57.995 58.200 0.004 0.000 1.072 48 S CB 0.618 63.820 63.200 0.003 0.000 0.867 48 S HN 0.436 nan 8.310 nan 0.000 0.492 49 V N 5.322 125.240 119.914 0.005 0.000 2.776 49 V HA 0.202 4.322 4.120 0.000 0.000 0.332 49 V C 0.785 176.882 176.094 0.005 0.000 1.201 49 V CA -0.267 62.037 62.300 0.006 0.000 1.401 49 V CB 0.151 31.978 31.823 0.007 0.000 1.552 49 V HN 0.651 nan 8.190 nan 0.000 0.605 50 L N 1.391 122.617 121.223 0.004 0.000 2.249 50 L HA 0.217 4.557 4.340 0.000 0.000 0.207 50 L C 1.468 178.340 176.870 0.004 0.000 1.090 50 L CA 1.231 56.073 54.840 0.004 0.000 0.802 50 L CB 0.028 42.089 42.059 0.003 0.000 0.947 50 L HN 0.775 nan 8.230 nan 0.000 0.453 51 C N -1.717 117.586 119.300 0.004 0.000 2.380 51 C HA 0.372 4.832 4.460 0.000 0.000 0.393 51 C C 2.302 177.295 174.990 0.005 0.000 1.284 51 C CA -0.437 58.584 59.018 0.004 0.000 2.033 51 C CB 0.985 28.727 27.740 0.004 0.000 2.165 51 C HN 0.667 nan 8.230 nan 0.000 0.540 52 R N 1.225 121.727 120.500 0.005 0.000 2.153 52 R HA -0.283 4.057 4.340 0.000 0.000 0.252 52 R C 1.733 178.037 176.300 0.007 0.000 1.158 52 R CA 2.649 58.752 56.100 0.005 0.000 0.975 52 R CB -1.078 29.225 30.300 0.005 0.000 0.871 52 R HN 0.962 nan 8.270 nan 0.000 0.450 53 E N 1.767 121.972 120.200 0.007 0.000 2.136 53 E HA -0.191 4.159 4.350 0.000 0.000 0.202 53 E C -0.047 176.560 176.600 0.012 0.000 1.019 53 E CA 1.362 57.767 56.400 0.009 0.000 0.819 53 E CB -0.370 29.335 29.700 0.008 0.000 0.739 53 E HN 0.367 nan 8.360 nan 0.000 0.458 54 S N 0.392 116.099 115.700 0.012 0.000 2.952 54 S HA -0.051 4.419 4.470 0.000 0.000 0.351 54 S C 0.461 175.072 174.600 0.018 0.000 1.211 54 S CA 0.850 59.059 58.200 0.015 0.000 1.002 54 S CB 0.251 63.458 63.200 0.012 0.000 0.702 54 S HN 0.421 nan 8.310 nan 0.000 0.495 55 L N 1.314 122.553 121.223 0.026 0.000 3.766 55 L HA 0.245 4.585 4.340 0.000 0.000 0.370 55 L C 0.132 177.035 176.870 0.054 0.000 1.320 55 L CA -0.184 54.676 54.840 0.034 0.000 1.098 55 L CB 0.202 42.281 42.059 0.033 0.000 1.405 55 L HN 0.377 nan 8.230 nan 0.000 0.608 56 R N 1.159 121.690 120.500 0.052 0.000 2.229 56 R HA 0.709 5.049 4.340 0.000 0.000 0.328 56 R C -0.001 176.331 176.300 0.054 0.000 1.009 56 R CA -0.139 56.008 56.100 0.079 0.000 0.864 56 R CB 1.615 31.958 30.300 0.072 0.000 1.085 56 R HN 0.160 nan 8.270 nan 0.000 0.453 57 G N 1.996 110.829 108.800 0.055 0.000 2.702 57 G HA2 0.200 4.160 3.960 0.000 0.000 0.296 57 G HA3 0.200 4.160 3.960 0.000 0.000 0.296 57 G C -1.569 173.159 174.900 -0.286 0.000 1.463 57 G CA -0.666 44.398 45.100 -0.060 0.000 0.890 57 G HN 0.419 nan 8.290 nan 0.000 0.534 58 Q N -0.329 119.198 119.800 -0.456 0.000 2.322 58 Q HA 0.676 5.016 4.340 0.000 0.000 0.265 58 Q C -0.505 174.921 176.000 -0.957 0.000 0.985 58 Q CA -0.768 54.393 55.803 -1.070 0.000 0.849 58 Q CB 2.426 30.937 28.738 -0.378 0.000 1.274 58 Q HN 1.196 nan 8.270 nan 0.000 0.449 59 A N 1.560 123.559 122.820 -1.369 0.000 2.045 59 A HA 0.587 4.907 4.320 0.000 0.000 0.298 59 A C -1.391 176.183 177.584 -0.016 0.000 1.052 59 A CA -0.242 51.548 52.037 -0.411 0.000 0.961 59 A CB -0.005 18.842 19.000 -0.256 0.000 1.350 59 A HN 0.695 nan 8.150 nan 0.000 0.352 60 A N 0.873 123.803 122.820 0.183 0.000 2.312 60 A HA 0.947 5.267 4.320 0.000 0.000 0.310 60 A C 1.235 178.880 177.584 0.101 0.000 1.139 60 A CA 0.061 52.233 52.037 0.225 0.000 0.886 60 A CB 0.382 19.540 19.000 0.263 0.000 1.350 60 A HN 1.878 nan 8.150 nan 0.000 0.479 61 G N -0.452 108.393 108.800 0.075 0.000 2.679 61 G HA2 -0.034 3.926 3.960 0.000 0.000 0.214 61 G HA3 -0.034 3.926 3.960 0.000 0.000 0.214 61 G C 1.434 176.356 174.900 0.036 0.000 1.315 61 G CA 1.288 46.415 45.100 0.044 0.000 0.836 61 G HN 0.714 nan 8.290 nan 0.000 0.580 62 R N 1.049 121.568 120.500 0.032 0.000 2.051 62 R HA 0.125 4.465 4.340 0.000 0.000 0.225 62 R C -1.276 175.044 176.300 0.033 0.000 1.155 62 R CA 0.122 56.237 56.100 0.026 0.000 0.945 62 R CB -1.186 29.125 30.300 0.019 0.000 0.840 62 R HN 0.314 nan 8.270 nan 0.000 0.432 63 P HA 0.147 nan 4.420 nan 0.000 0.271 63 P C -1.527 175.819 177.300 0.076 0.000 1.220 63 P CA -0.003 63.125 63.100 0.047 0.000 0.768 63 P CB 1.032 32.755 31.700 0.038 0.000 0.848 64 L N 4.353 125.616 121.223 0.066 0.000 2.482 64 L HA 0.367 4.707 4.340 0.000 0.000 0.269 64 L C -0.738 176.174 176.870 0.069 0.000 0.967 64 L CA -0.686 54.201 54.840 0.078 0.000 0.851 64 L CB 1.490 43.572 42.059 0.039 0.000 1.242 64 L HN 0.231 nan 8.230 nan 0.000 0.404 65 V N 3.686 123.663 119.914 0.105 0.000 5.842 65 V HA -0.163 3.957 4.120 0.000 0.000 0.251 65 V C 0.572 176.700 176.094 0.056 0.000 0.667 65 V CA 1.177 63.526 62.300 0.081 0.000 0.844 65 V CB -1.909 29.943 31.823 0.048 0.000 0.924 65 V HN 1.251 nan 8.190 nan 0.000 0.443 66 A N 3.646 126.499 122.820 0.055 0.000 2.273 66 A HA 0.771 5.091 4.320 0.000 0.000 0.320 66 A C 0.503 178.100 177.584 0.020 0.000 1.358 66 A CA 0.337 52.392 52.037 0.031 0.000 0.910 66 A CB 0.942 19.956 19.000 0.023 0.000 1.159 66 A HN 1.729 nan 8.150 nan 0.000 0.526 67 S N 2.126 117.836 115.700 0.017 0.000 2.442 67 S HA 0.647 5.117 4.470 0.000 0.000 0.297 67 S C -0.377 174.226 174.600 0.006 0.000 1.131 67 S CA -0.550 57.656 58.200 0.011 0.000 1.092 67 S CB 1.193 64.400 63.200 0.013 0.000 0.998 67 S HN 0.552 nan 8.310 nan 0.000 0.478 68 V N 3.076 122.991 119.914 0.002 0.000 2.483 68 V HA 0.710 4.830 4.120 0.000 0.000 0.295 68 V C 0.172 176.266 176.094 -0.001 0.000 1.035 68 V CA -0.615 61.684 62.300 -0.001 0.000 0.896 68 V CB 1.715 33.535 31.823 -0.005 0.000 0.986 68 V HN 1.009 nan 8.190 nan 0.000 0.447 69 S N 5.451 121.151 115.700 -0.000 0.000 2.718 69 S HA 0.617 5.087 4.470 0.000 0.000 0.294 69 S C -1.048 173.551 174.600 -0.001 0.000 1.157 69 S CA -0.513 57.687 58.200 -0.001 0.000 1.121 69 S CB 0.750 63.950 63.200 0.001 0.000 1.015 69 S HN 0.656 nan 8.310 nan 0.000 0.479 70 L N 4.346 125.567 121.223 -0.002 0.000 2.332 70 L HA 0.695 5.035 4.340 0.000 0.000 0.269 70 L C 1.199 178.068 176.870 -0.002 0.000 1.016 70 L CA -0.065 54.773 54.840 -0.003 0.000 0.809 70 L CB 0.736 42.792 42.059 -0.004 0.000 1.280 70 L HN 0.616 nan 8.230 nan 0.000 0.447 71 N N 1.164 119.863 118.700 -0.002 0.000 2.149 71 N HA -0.139 4.601 4.740 0.000 0.000 0.188 71 N C 0.941 176.450 175.510 -0.002 0.000 1.019 71 N CA 2.062 55.111 53.050 -0.002 0.000 0.857 71 N CB 0.069 38.555 38.487 -0.002 0.000 0.997 71 N HN 0.550 nan 8.380 nan 0.000 0.426 72 V N 0.149 120.062 119.914 -0.003 0.000 2.943 72 V HA 0.222 4.342 4.120 0.000 0.000 0.211 72 V C -1.382 174.710 176.094 -0.003 0.000 1.187 72 V CA -0.120 62.178 62.300 -0.003 0.000 1.278 72 V CB -1.491 30.330 31.823 -0.003 0.000 1.008 72 V HN 0.130 nan 8.190 nan 0.000 0.509 73 P HA 0.423 nan 4.420 nan 0.000 0.278 73 P C -0.861 176.436 177.300 -0.005 0.000 1.270 73 P CA 0.462 63.559 63.100 -0.005 0.000 0.800 73 P CB 0.179 31.875 31.700 -0.007 0.000 1.142 74 A N -0.688 122.129 122.820 -0.005 0.000 2.583 74 A HA 0.619 4.939 4.320 0.000 0.000 0.298 74 A C -0.795 176.786 177.584 -0.005 0.000 1.055 74 A CA 0.014 52.048 52.037 -0.004 0.000 0.714 74 A CB 0.496 19.495 19.000 -0.002 0.000 1.277 74 A HN 0.654 nan 8.150 nan 0.000 0.406 75 S N -0.645 115.052 115.700 -0.005 0.000 2.694 75 S HA 0.769 5.239 4.470 0.000 0.000 0.273 75 S C -1.654 172.945 174.600 -0.002 0.000 1.180 75 S CA -0.437 57.760 58.200 -0.005 0.000 0.864 75 S CB 1.209 64.402 63.200 -0.012 0.000 1.198 75 S HN 1.778 nan 8.310 nan 0.000 0.499 76 V N 2.088 122.001 119.914 -0.002 0.000 2.462 76 V HA 0.563 4.683 4.120 0.000 0.000 0.288 76 V C -0.258 175.838 176.094 0.004 0.000 1.020 76 V CA -0.552 61.752 62.300 0.007 0.000 0.857 76 V CB 1.269 33.102 31.823 0.016 0.000 1.013 76 V HN 0.988 nan 8.190 nan 0.000 0.431 77 R N 4.214 124.714 120.500 0.001 0.000 3.112 77 R HA 0.862 5.202 4.340 0.000 0.000 0.227 77 R C -0.934 175.401 176.300 0.059 0.000 1.519 77 R CA -0.737 55.345 56.100 -0.030 0.000 1.051 77 R CB 0.986 31.234 30.300 -0.087 0.000 1.652 77 R HN 0.529 nan 8.270 nan 0.000 0.517 78 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 78 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 78 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 78 Y HN 0.000 nan 8.280 nan 0.000 0.758