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 3ouw_1_B DATA FIRST_RESID 11 DATA SEQUENCE GDPELCATDE MIPFKXXXXX XXXXXXXXXX XXXXXXXLAD IKSSLVNESE 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.900 174.900 0.001 0.000 0.946 11 G CA 0.000 45.100 45.100 0.001 0.000 0.502 12 D N 1.285 121.686 120.400 0.001 0.000 2.229 12 D HA 0.489 5.129 4.640 0.000 0.000 0.249 12 D C -1.747 174.553 176.300 0.000 0.000 1.027 12 D CA -1.428 52.572 54.000 0.000 0.000 0.923 12 D CB 1.563 42.363 40.800 0.001 0.000 1.174 12 D HN 0.053 nan 8.370 nan 0.000 0.443 13 P HA -0.163 nan 4.420 nan 0.000 0.217 13 P C 0.171 177.471 177.300 -0.000 0.000 1.158 13 P CA 1.323 64.422 63.100 -0.000 0.000 0.887 13 P CB 0.189 31.889 31.700 -0.000 0.000 0.792 14 E N -0.427 119.773 120.200 -0.000 0.000 2.201 14 E HA 0.154 4.505 4.350 0.000 0.000 0.272 14 E C 0.996 177.596 176.600 -0.000 0.000 1.228 14 E CA -0.110 56.290 56.400 -0.001 0.000 1.305 14 E CB -0.228 29.471 29.700 -0.001 0.000 1.381 14 E HN 0.365 nan 8.360 nan 0.000 0.475 15 L N -0.878 120.345 121.223 -0.000 0.000 2.395 15 L HA -0.013 4.328 4.340 0.000 0.000 0.218 15 L C 1.605 178.475 176.870 -0.000 0.000 1.130 15 L CA 0.377 55.217 54.840 0.000 0.000 0.826 15 L CB 0.097 42.156 42.059 0.000 0.000 0.941 15 L HN 0.336 nan 8.230 nan 0.000 0.451 16 C N 0.421 119.721 119.300 -0.001 0.000 2.754 16 C HA 0.409 4.869 4.460 0.000 0.000 0.276 16 C C 1.575 176.564 174.990 -0.001 0.000 1.264 16 C CA -1.007 58.010 59.018 -0.001 0.000 1.700 16 C CB -1.160 26.579 27.740 -0.001 0.000 1.885 16 C HN 0.385 nan 8.230 nan 0.000 0.607 17 A N 1.406 124.226 122.820 -0.001 0.000 2.407 17 A HA 0.499 4.819 4.320 0.000 0.000 0.248 17 A C 0.622 178.205 177.584 -0.002 0.000 1.082 17 A CA 0.329 52.365 52.037 -0.002 0.000 0.785 17 A CB 0.199 19.198 19.000 -0.002 0.000 1.020 17 A HN 0.550 nan 8.150 nan 0.000 0.489 18 T N 0.525 115.077 114.554 -0.003 0.000 2.929 18 T HA 0.535 4.885 4.350 0.000 0.000 0.284 18 T C -0.774 173.923 174.700 -0.004 0.000 1.014 18 T CA -0.871 61.227 62.100 -0.004 0.000 1.051 18 T CB 1.130 69.995 68.868 -0.006 0.000 1.028 18 T HN 0.530 nan 8.240 nan 0.000 0.485 19 D N 1.718 122.116 120.400 -0.004 0.000 2.232 19 D HA 0.215 4.855 4.640 0.000 0.000 0.242 19 D C 0.081 176.376 176.300 -0.009 0.000 1.093 19 D CA -0.337 53.661 54.000 -0.004 0.000 0.845 19 D CB 1.233 42.034 40.800 0.001 0.000 1.124 19 D HN 0.550 nan 8.370 nan 0.000 0.467 20 E N 1.599 121.791 120.200 -0.013 0.000 2.344 20 E HA 0.146 4.496 4.350 0.000 0.000 0.270 20 E C -0.120 176.461 176.600 -0.032 0.000 1.021 20 E CA 0.105 56.490 56.400 -0.024 0.000 0.887 20 E CB 1.036 30.720 29.700 -0.027 0.000 0.997 20 E HN 0.239 nan 8.360 nan 0.000 0.429 21 M N 3.709 123.281 119.600 -0.046 0.000 2.180 21 M HA 0.327 4.807 4.480 0.000 0.000 0.350 21 M C -0.403 175.818 176.300 -0.133 0.000 1.125 21 M CA -0.597 54.665 55.300 -0.063 0.000 1.031 21 M CB 1.113 33.686 32.600 -0.045 0.000 1.623 21 M HN 0.334 nan 8.290 nan 0.000 0.451 22 I N 5.353 125.798 120.570 -0.209 0.000 2.496 22 I HA 0.216 4.386 4.170 0.000 0.000 0.285 22 I C -1.952 173.777 176.117 -0.646 0.000 1.080 22 I CA -1.747 59.286 61.300 -0.444 0.000 1.404 22 I CB 0.095 37.719 38.000 -0.626 0.000 1.403 22 I HN 0.400 nan 8.210 nan 0.000 0.539 23 P HA 0.437 nan 4.420 nan 0.000 0.297 23 P C -1.120 175.917 177.300 -0.439 0.000 1.331 23 P CA -0.263 62.612 63.100 -0.375 0.000 0.803 23 P CB 0.517 32.108 31.700 -0.182 0.000 0.929 24 F N 2.275 122.225 119.950 -0.000 0.000 2.483 24 F HA 0.689 5.216 4.527 -0.000 0.000 0.329 24 F C 1.009 176.809 175.800 -0.000 0.000 1.064 24 F CA -0.438 57.562 58.000 -0.000 0.000 0.986 24 F CB 2.091 41.091 39.000 -0.000 0.000 1.218 24 F HN 0.153 nan 8.300 nan 0.000 0.484 49 A N 0.295 123.114 122.820 -0.001 0.000 1.902 49 A HA -0.184 4.136 4.320 0.000 0.000 0.217 49 A C 1.978 179.562 177.584 -0.001 0.000 1.181 49 A CA 2.122 54.158 52.037 -0.000 0.000 0.623 49 A CB -0.316 18.684 19.000 -0.000 0.000 0.818 49 A HN 0.622 nan 8.150 nan 0.000 0.443 50 D N 0.946 121.345 120.400 -0.001 0.000 2.123 50 D HA -0.225 4.415 4.640 0.000 0.000 0.196 50 D C 1.754 178.054 176.300 -0.001 0.000 0.992 50 D CA 1.785 55.784 54.000 -0.001 0.000 0.833 50 D CB -0.793 40.007 40.800 -0.001 0.000 0.954 50 D HN 0.706 nan 8.370 nan 0.000 0.455 51 I N -2.384 118.186 120.570 -0.001 0.000 3.427 51 I HA 0.065 4.235 4.170 0.000 0.000 0.288 51 I C 1.831 177.947 176.117 -0.000 0.000 1.249 51 I CA -0.027 61.273 61.300 -0.001 0.000 1.421 51 I CB 0.106 38.105 38.000 -0.001 0.000 1.086 51 I HN -0.226 nan 8.210 nan 0.000 0.448 52 K N 1.204 121.604 120.400 -0.000 0.000 2.044 52 K HA 0.022 4.342 4.320 0.000 0.000 0.204 52 K C 2.228 178.828 176.600 -0.000 0.000 1.049 52 K CA 1.545 57.832 56.287 -0.000 0.000 0.945 52 K CB -0.091 32.409 32.500 -0.000 0.000 0.724 52 K HN 0.272 nan 8.250 nan 0.000 0.440 53 S N 1.021 116.721 115.700 -0.000 0.000 2.368 53 S HA -0.130 4.340 4.470 0.000 0.000 0.224 53 S C 2.025 176.625 174.600 -0.000 0.000 1.029 53 S CA 1.258 59.458 58.200 -0.000 0.000 0.988 53 S CB -0.214 62.986 63.200 -0.000 0.000 0.838 53 S HN 0.298 nan 8.310 nan 0.000 0.462 54 S N 0.930 116.630 115.700 -0.000 0.000 2.419 54 S HA -0.058 4.413 4.470 0.000 0.000 0.235 54 S C 1.624 176.224 174.600 -0.000 0.000 1.019 54 S CA 0.778 58.978 58.200 -0.000 0.000 0.982 54 S CB -0.247 62.953 63.200 -0.000 0.000 0.789 54 S HN 0.380 nan 8.310 nan 0.000 0.490 55 L N 0.841 122.064 121.223 -0.000 0.000 2.477 55 L HA 0.369 4.709 4.340 0.000 0.000 0.220 55 L C 1.363 178.233 176.870 -0.000 0.000 1.106 55 L CA 0.787 55.627 54.840 -0.000 0.000 0.851 55 L CB 0.195 42.254 42.059 -0.000 0.000 0.994 55 L HN 0.192 nan 8.230 nan 0.000 0.462 56 V N 0.220 120.134 119.914 -0.000 0.000 3.596 56 V HA 0.131 4.251 4.120 0.000 0.000 0.289 56 V C 1.161 177.255 176.094 -0.000 0.000 1.336 56 V CA 0.362 62.661 62.300 -0.000 0.000 1.137 56 V CB -0.798 31.025 31.823 -0.000 0.000 0.966 56 V HN 0.447 nan 8.190 nan 0.000 0.428 57 N N 0.420 119.120 118.700 -0.000 0.000 2.545 57 N HA 0.015 4.755 4.740 0.000 0.000 0.190 57 N C 1.366 176.875 175.510 -0.000 0.000 1.043 57 N CA 0.292 53.342 53.050 -0.000 0.000 0.879 57 N CB 0.017 38.504 38.487 -0.000 0.000 1.210 57 N HN 0.446 nan 8.380 nan 0.000 0.437 58 E N 0.480 120.680 120.200 -0.000 0.000 2.445 58 E HA 0.064 4.415 4.350 0.000 0.000 0.204 58 E C 0.063 176.663 176.600 -0.000 0.000 1.194 58 E CA 0.255 56.655 56.400 -0.000 0.000 0.950 58 E CB -0.075 29.625 29.700 -0.000 0.000 0.976 58 E HN 0.105 nan 8.360 nan 0.000 0.519 59 S N -0.553 115.147 115.700 -0.000 0.000 2.787 59 S HA 0.133 4.603 4.470 0.000 0.000 0.255 59 S C -0.087 174.513 174.600 -0.000 0.000 1.051 59 S CA -0.301 57.899 58.200 -0.000 0.000 1.124 59 S CB 0.959 64.159 63.200 -0.000 0.000 1.104 59 S HN 0.198 nan 8.310 nan 0.000 0.623 60 E N 0.000 120.200 120.200 -0.000 0.000 0.000 60 E HA 0.000 4.350 4.350 0.000 0.000 0.000 60 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 60 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000