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 1bgy_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 0.003 0.000 0.838 46 K CB 0.000 32.502 32.500 0.003 0.000 1.064 47 R N 1.880 122.382 120.500 0.004 0.000 2.393 47 R HA 0.362 4.702 4.340 0.000 0.000 0.315 47 R C -0.859 175.444 176.300 0.005 0.000 0.952 47 R CA -0.581 55.521 56.100 0.004 0.000 0.842 47 R CB 1.641 31.944 30.300 0.004 0.000 1.163 47 R HN 0.796 nan 8.270 nan 0.000 0.450 48 S N 2.330 118.032 115.700 0.004 0.000 2.537 48 S HA 0.049 4.519 4.470 0.000 0.000 0.286 48 S C 0.262 174.865 174.600 0.005 0.000 1.299 48 S CA -0.337 57.866 58.200 0.004 0.000 1.067 48 S CB 0.865 64.067 63.200 0.003 0.000 0.864 48 S HN 0.460 nan 8.310 nan 0.000 0.494 49 V N 4.039 123.956 119.914 0.005 0.000 2.611 49 V HA 0.231 4.351 4.120 0.000 0.000 0.286 49 V C 0.588 176.685 176.094 0.005 0.000 1.118 49 V CA -0.313 61.991 62.300 0.006 0.000 1.334 49 V CB 0.120 31.948 31.823 0.007 0.000 1.555 49 V HN 0.648 nan 8.190 nan 0.000 0.594 50 L N 1.420 122.646 121.223 0.004 0.000 2.202 50 L HA 0.261 4.601 4.340 0.000 0.000 0.205 50 L C 1.510 178.383 176.870 0.004 0.000 1.083 50 L CA 1.374 56.217 54.840 0.004 0.000 0.790 50 L CB 0.166 42.227 42.059 0.003 0.000 0.942 50 L HN 0.798 nan 8.230 nan 0.000 0.452 51 C N -1.097 118.206 119.300 0.004 0.000 2.548 51 C HA 0.337 4.797 4.460 0.000 0.000 0.412 51 C C 2.343 177.336 174.990 0.005 0.000 1.588 51 C CA -0.283 58.738 59.018 0.004 0.000 1.861 51 C CB 0.749 28.491 27.740 0.004 0.000 1.983 51 C HN 0.655 nan 8.230 nan 0.000 0.497 52 R N 1.018 121.521 120.500 0.005 0.000 2.170 52 R HA -0.198 4.142 4.340 0.000 0.000 0.242 52 R C 1.763 178.067 176.300 0.007 0.000 1.145 52 R CA 2.280 58.383 56.100 0.005 0.000 0.984 52 R CB -0.918 29.385 30.300 0.005 0.000 0.869 52 R HN 0.953 nan 8.270 nan 0.000 0.455 53 E N 1.912 122.117 120.200 0.007 0.000 2.147 53 E HA -0.159 4.191 4.350 0.000 0.000 0.199 53 E C -0.071 176.536 176.600 0.012 0.000 1.005 53 E CA 1.169 57.574 56.400 0.009 0.000 0.810 53 E CB -0.303 29.402 29.700 0.008 0.000 0.736 53 E HN 0.366 nan 8.360 nan 0.000 0.460 54 S N 0.671 116.378 115.700 0.011 0.000 2.817 54 S HA -0.023 4.447 4.470 0.000 0.000 0.333 54 S C 0.429 175.040 174.600 0.018 0.000 1.227 54 S CA 0.570 58.779 58.200 0.015 0.000 1.027 54 S CB 0.346 63.553 63.200 0.012 0.000 0.732 54 S HN 0.416 nan 8.310 nan 0.000 0.499 55 L N 1.344 122.582 121.223 0.026 0.000 3.584 55 L HA 0.273 4.613 4.340 0.000 0.000 0.354 55 L C 0.128 177.030 176.870 0.054 0.000 1.345 55 L CA -0.120 54.740 54.840 0.034 0.000 0.970 55 L CB 0.256 42.334 42.059 0.032 0.000 1.374 55 L HN 0.448 nan 8.230 nan 0.000 0.612 56 R N 0.777 121.308 120.500 0.052 0.000 2.338 56 R HA 0.763 5.103 4.340 0.000 0.000 0.317 56 R C -0.114 176.218 176.300 0.054 0.000 0.968 56 R CA -0.303 55.844 56.100 0.078 0.000 0.849 56 R CB 1.924 32.267 30.300 0.071 0.000 1.128 56 R HN 0.155 nan 8.270 nan 0.000 0.448 57 G N 2.018 110.852 108.800 0.057 0.000 2.691 57 G HA2 0.169 4.129 3.960 0.000 0.000 0.298 57 G HA3 0.169 4.129 3.960 0.000 0.000 0.298 57 G C -1.607 173.135 174.900 -0.264 0.000 1.471 57 G CA -0.708 44.359 45.100 -0.055 0.000 0.912 57 G HN 0.415 nan 8.290 nan 0.000 0.553 58 Q N -0.389 119.154 119.800 -0.428 0.000 2.293 58 Q HA 0.710 5.050 4.340 0.000 0.000 0.261 58 Q C -0.384 175.043 176.000 -0.956 0.000 0.960 58 Q CA -0.717 54.462 55.803 -1.040 0.000 0.882 58 Q CB 2.473 30.990 28.738 -0.368 0.000 1.275 58 Q HN 1.313 nan 8.270 nan 0.000 0.445 59 A N 1.300 123.286 122.820 -1.391 0.000 2.171 59 A HA 0.578 4.898 4.320 0.000 0.000 0.303 59 A C -1.481 176.082 177.584 -0.035 0.000 1.009 59 A CA -0.197 51.584 52.037 -0.426 0.000 1.015 59 A CB -0.021 18.815 19.000 -0.273 0.000 1.372 59 A HN 0.713 nan 8.150 nan 0.000 0.355 60 A N 1.034 123.949 122.820 0.158 0.000 2.392 60 A HA 0.962 5.282 4.320 0.000 0.000 0.283 60 A C 1.193 178.835 177.584 0.097 0.000 1.197 60 A CA 0.069 52.237 52.037 0.218 0.000 0.895 60 A CB 0.385 19.540 19.000 0.258 0.000 1.400 60 A HN 1.955 nan 8.150 nan 0.000 0.461 61 G N -0.546 108.300 108.800 0.075 0.000 2.662 61 G HA2 0.006 3.966 3.960 0.000 0.000 0.215 61 G HA3 0.006 3.966 3.960 0.000 0.000 0.215 61 G C 1.404 176.326 174.900 0.036 0.000 1.310 61 G CA 1.241 46.367 45.100 0.044 0.000 0.849 61 G HN 0.686 nan 8.290 nan 0.000 0.568 62 R N 1.074 121.594 120.500 0.033 0.000 2.057 62 R HA 0.155 4.495 4.340 0.000 0.000 0.224 62 R C -1.174 175.145 176.300 0.032 0.000 1.136 62 R CA 0.028 56.144 56.100 0.026 0.000 0.968 62 R CB -1.030 29.281 30.300 0.019 0.000 0.863 62 R HN 0.352 nan 8.270 nan 0.000 0.433 63 P HA 0.180 nan 4.420 nan 0.000 0.275 63 P C -1.436 175.909 177.300 0.074 0.000 1.227 63 P CA -0.140 62.988 63.100 0.047 0.000 0.781 63 P CB 1.218 32.944 31.700 0.042 0.000 0.906 64 L N 3.868 125.131 121.223 0.066 0.000 2.528 64 L HA 0.299 4.639 4.340 0.000 0.000 0.267 64 L C -0.500 176.412 176.870 0.070 0.000 0.961 64 L CA -0.596 54.290 54.840 0.077 0.000 0.866 64 L CB 1.594 43.675 42.059 0.038 0.000 1.248 64 L HN 0.221 nan 8.230 nan 0.000 0.404 65 V N 3.873 123.851 119.914 0.107 0.000 6.104 65 V HA -0.185 3.935 4.120 0.000 0.000 0.260 65 V C 0.572 176.700 176.094 0.056 0.000 0.610 65 V CA 1.251 63.600 62.300 0.082 0.000 0.645 65 V CB -1.825 30.028 31.823 0.049 0.000 0.494 65 V HN 1.190 nan 8.190 nan 0.000 0.545 66 A N 2.573 125.426 122.820 0.055 0.000 2.249 66 A HA 0.745 5.065 4.320 0.000 0.000 0.314 66 A C 0.321 177.917 177.584 0.021 0.000 1.290 66 A CA 0.463 52.519 52.037 0.031 0.000 0.893 66 A CB 1.429 20.443 19.000 0.024 0.000 1.165 66 A HN 1.127 nan 8.150 nan 0.000 0.530 67 S N 2.507 118.217 115.700 0.016 0.000 2.438 67 S HA 0.536 5.006 4.470 0.000 0.000 0.293 67 S C -0.227 174.376 174.600 0.006 0.000 1.141 67 S CA -0.443 57.764 58.200 0.011 0.000 1.080 67 S CB 0.143 63.350 63.200 0.012 0.000 0.978 67 S HN 0.669 nan 8.310 nan 0.000 0.479 68 V N 4.417 124.332 119.914 0.002 0.000 2.532 68 V HA 0.710 4.830 4.120 0.000 0.000 0.295 68 V C 0.253 176.347 176.094 -0.001 0.000 1.041 68 V CA -0.820 61.480 62.300 -0.001 0.000 0.926 68 V CB 1.561 33.381 31.823 -0.005 0.000 0.992 68 V HN 0.876 nan 8.190 nan 0.000 0.457 69 S N 5.145 120.845 115.700 -0.000 0.000 2.756 69 S HA 0.722 5.192 4.470 0.000 0.000 0.303 69 S C -1.176 173.423 174.600 -0.001 0.000 1.135 69 S CA -0.574 57.626 58.200 -0.000 0.000 1.066 69 S CB 1.174 64.375 63.200 0.001 0.000 1.008 69 S HN 0.900 nan 8.310 nan 0.000 0.482 70 L N 4.007 125.229 121.223 -0.002 0.000 2.342 70 L HA 0.702 5.042 4.340 0.000 0.000 0.271 70 L C 1.052 177.920 176.870 -0.002 0.000 1.008 70 L CA -0.225 54.614 54.840 -0.002 0.000 0.818 70 L CB 1.167 43.224 42.059 -0.004 0.000 1.296 70 L HN 0.653 nan 8.230 nan 0.000 0.427 71 N N 1.791 120.489 118.700 -0.002 0.000 2.133 71 N HA -0.194 4.546 4.740 0.000 0.000 0.193 71 N C 0.880 176.389 175.510 -0.002 0.000 1.012 71 N CA 2.343 55.392 53.050 -0.002 0.000 0.871 71 N CB 0.036 38.522 38.487 -0.002 0.000 1.011 71 N HN 0.585 nan 8.380 nan 0.000 0.435 72 V N -0.604 119.308 119.914 -0.003 0.000 3.263 72 V HA 0.266 4.386 4.120 0.000 0.000 0.208 72 V C -1.420 174.672 176.094 -0.003 0.000 1.184 72 V CA -0.256 62.043 62.300 -0.003 0.000 1.341 72 V CB -1.485 30.336 31.823 -0.003 0.000 1.238 72 V HN 0.085 nan 8.190 nan 0.000 0.504 73 P HA 0.459 nan 4.420 nan 0.000 0.280 73 P C -0.887 176.410 177.300 -0.005 0.000 1.278 73 P CA 0.396 63.493 63.100 -0.005 0.000 0.787 73 P CB 0.184 31.880 31.700 -0.007 0.000 1.163 74 A N -0.755 122.062 122.820 -0.005 0.000 2.565 74 A HA 0.616 4.936 4.320 0.000 0.000 0.298 74 A C -0.676 176.905 177.584 -0.005 0.000 1.062 74 A CA 0.157 52.191 52.037 -0.004 0.000 0.723 74 A CB 0.671 19.669 19.000 -0.003 0.000 1.282 74 A HN 0.687 nan 8.150 nan 0.000 0.400 75 S N -0.210 115.488 115.700 -0.005 0.000 2.671 75 S HA 0.765 5.235 4.470 0.000 0.000 0.270 75 S C -1.900 172.698 174.600 -0.002 0.000 1.166 75 S CA -0.169 58.028 58.200 -0.005 0.000 0.868 75 S CB 1.008 64.200 63.200 -0.012 0.000 1.190 75 S HN 1.868 nan 8.310 nan 0.000 0.494 76 V N 2.247 122.160 119.914 -0.002 0.000 2.567 76 V HA 0.614 4.734 4.120 0.000 0.000 0.298 76 V C -0.129 175.966 176.094 0.002 0.000 1.047 76 V CA -0.624 61.680 62.300 0.007 0.000 0.880 76 V CB 1.540 33.373 31.823 0.016 0.000 1.009 76 V HN 1.039 nan 8.190 nan 0.000 0.429 77 R N 4.128 124.629 120.500 0.001 0.000 3.234 77 R HA 0.815 5.155 4.340 0.000 0.000 0.223 77 R C -0.947 175.391 176.300 0.063 0.000 1.644 77 R CA -0.688 55.394 56.100 -0.029 0.000 1.009 77 R CB 0.764 31.015 30.300 -0.083 0.000 1.959 77 R HN 0.569 nan 8.270 nan 0.000 0.534 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