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 1mey_1_G DATA FIRST_RESID 56 DATA SEQUENCE TGEKPYKCPE CGKSFSRSDH LSRHQRTH 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 56 T HA 0.000 nan 4.350 nan 0.000 0.228 56 T C 0.000 174.704 174.700 0.006 0.000 1.109 56 T CA 0.000 62.101 62.100 0.002 0.000 1.349 56 T CB 0.000 68.871 68.868 0.004 0.000 0.612 57 G N 3.302 112.106 108.800 0.006 0.000 2.705 57 G HA2 0.233 4.193 3.960 0.000 0.000 0.686 57 G HA3 0.233 4.193 3.960 0.000 0.000 0.686 57 G C -0.752 174.154 174.900 0.009 0.000 1.285 57 G CA 0.037 45.143 45.100 0.010 0.000 0.800 57 G HN 1.311 nan 8.290 nan 0.000 0.611 58 E N 0.864 121.070 120.200 0.011 0.000 2.404 58 E HA 0.567 4.917 4.350 0.000 0.000 0.261 58 E C 0.158 176.771 176.600 0.022 0.000 1.074 58 E CA -0.106 56.297 56.400 0.005 0.000 0.917 58 E CB 0.754 30.452 29.700 -0.002 0.000 0.965 58 E HN 0.517 nan 8.360 nan 0.000 0.433 59 K N 2.440 122.846 120.400 0.010 0.000 3.146 59 K HA 0.142 4.462 4.320 0.000 0.000 0.168 59 K C -2.115 174.485 176.600 0.001 0.000 1.075 59 K CA -1.254 55.058 56.287 0.041 0.000 0.843 59 K CB 1.420 33.931 32.500 0.018 0.000 1.002 59 K HN 0.461 nan 8.250 nan 0.000 0.597 60 P HA -0.159 nan 4.420 nan 0.000 0.221 60 P C -0.084 176.985 177.300 -0.385 0.000 1.145 60 P CA 0.961 63.889 63.100 -0.286 0.000 0.795 60 P CB 0.122 31.543 31.700 -0.466 0.000 0.775 61 Y N 0.229 120.590 120.300 0.101 0.000 2.320 61 Y HA 0.534 5.084 4.550 -0.000 0.000 0.324 61 Y C 1.080 177.113 175.900 0.221 0.000 1.190 61 Y CA -0.203 57.988 58.100 0.151 0.000 1.215 61 Y CB 1.126 39.686 38.460 0.166 0.000 1.221 61 Y HN -0.269 nan 8.280 nan 0.000 0.486 62 K N 1.296 121.913 120.400 0.363 0.000 2.543 62 K HA 0.347 4.667 4.320 0.000 0.000 0.255 62 K C -1.609 175.183 176.600 0.321 0.000 0.934 62 K CA -0.736 55.732 56.287 0.301 0.000 0.810 62 K CB 1.865 34.444 32.500 0.132 0.000 1.315 62 K HN 0.829 nan 8.250 nan 0.000 0.433 63 C N 5.491 125.023 119.300 0.386 0.000 2.648 63 C HA 0.228 4.688 4.460 0.000 0.000 0.415 63 C C -0.922 174.188 174.990 0.199 0.000 1.366 63 C CA -1.508 57.731 59.018 0.369 0.000 1.756 63 C CB 0.016 28.076 27.740 0.533 0.000 2.549 63 C HN 0.625 nan 8.230 nan 0.000 0.597 64 P HA 0.016 nan 4.420 nan 0.000 0.245 64 P C 0.812 178.116 177.300 0.006 0.000 1.206 64 P CA 1.044 64.181 63.100 0.062 0.000 0.781 64 P CB 0.382 32.109 31.700 0.045 0.000 0.994 65 E N -0.003 120.171 120.200 -0.043 0.000 2.060 65 E HA -0.061 4.289 4.350 0.000 0.000 0.189 65 E C 1.738 178.284 176.600 -0.089 0.000 0.974 65 E CA 1.452 57.714 56.400 -0.230 0.000 0.808 65 E CB -0.194 28.996 29.700 -0.850 0.000 0.768 65 E HN 0.334 nan 8.360 nan 0.000 0.453 66 C N -2.693 116.664 119.300 0.095 0.000 3.491 66 C HA 0.670 5.130 4.460 0.000 0.000 0.298 66 C C 1.603 176.658 174.990 0.108 0.000 1.424 66 C CA 0.002 59.115 59.018 0.157 0.000 1.772 66 C CB -0.061 27.864 27.740 0.310 0.000 2.447 66 C HN 0.465 nan 8.230 nan 0.000 0.670 67 G N 1.774 110.636 108.800 0.104 0.000 2.155 67 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 67 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 67 G C 0.046 174.951 174.900 0.009 0.000 0.983 67 G CA 0.617 45.752 45.100 0.058 0.000 0.676 67 G HN 0.965 nan 8.290 nan 0.000 0.528 68 K N 0.908 121.303 120.400 -0.007 0.000 2.448 68 K HA 0.426 4.746 4.320 0.000 0.000 0.278 68 K C 0.390 176.771 176.600 -0.365 0.000 1.009 68 K CA 0.183 56.322 56.287 -0.246 0.000 0.995 68 K CB 0.200 32.440 32.500 -0.433 0.000 0.917 68 K HN 0.110 nan 8.250 nan 0.000 0.481 69 S N 3.251 118.669 115.700 -0.470 0.000 2.554 69 S HA 0.512 4.982 4.470 0.000 0.000 0.278 69 S C -1.037 173.186 174.600 -0.629 0.000 1.242 69 S CA -0.560 57.428 58.200 -0.353 0.000 1.051 69 S CB 0.289 63.382 63.200 -0.179 0.000 0.986 69 S HN 0.428 nan 8.310 nan 0.000 0.502 70 F N 0.450 120.447 119.950 0.078 0.000 2.578 70 F HA 0.338 4.865 4.527 0.000 0.000 0.311 70 F C 1.203 177.102 175.800 0.165 0.000 1.094 70 F CA -0.903 57.166 58.000 0.115 0.000 0.923 70 F CB 1.852 40.935 39.000 0.139 0.000 1.230 70 F HN 0.589 nan 8.300 nan 0.000 0.450 71 S N 1.088 116.964 115.700 0.294 0.000 2.503 71 S HA 0.175 4.645 4.470 0.000 0.000 0.217 71 S C 0.295 175.068 174.600 0.287 0.000 0.999 71 S CA -0.217 58.119 58.200 0.227 0.000 0.914 71 S CB -0.181 63.085 63.200 0.110 0.000 0.782 71 S HN 0.667 nan 8.310 nan 0.000 0.520 72 R N -0.223 120.396 120.500 0.198 0.000 2.628 72 R HA 0.633 4.973 4.340 0.000 0.000 0.288 72 R C 0.358 176.470 176.300 -0.313 0.000 0.980 72 R CA -0.403 55.656 56.100 -0.068 0.000 0.891 72 R CB 1.295 31.453 30.300 -0.236 0.000 1.188 72 R HN -0.028 nan 8.270 nan 0.000 0.450 73 S N 0.906 116.182 115.700 -0.707 0.000 2.365 73 S HA -0.215 4.255 4.470 0.000 0.000 0.225 73 S C 1.222 175.578 174.600 -0.407 0.000 1.039 73 S CA 2.308 60.017 58.200 -0.819 0.000 1.033 73 S CB -0.247 62.518 63.200 -0.725 0.000 0.887 73 S HN 0.857 nan 8.310 nan 0.000 0.447 74 D N -0.256 119.988 120.400 -0.260 0.000 2.178 74 D HA -0.141 4.499 4.640 0.000 0.000 0.202 74 D C 1.529 177.811 176.300 -0.030 0.000 0.974 74 D CA 1.420 55.349 54.000 -0.119 0.000 0.841 74 D CB -1.088 39.681 40.800 -0.051 0.000 0.953 74 D HN 0.663 nan 8.370 nan 0.000 0.478 75 H N -0.756 118.179 119.070 -0.225 0.000 2.470 75 H HA 0.075 4.631 4.556 0.000 0.000 0.289 75 H C 1.998 176.906 175.328 -0.699 0.000 1.033 75 H CA 0.443 56.348 56.048 -0.238 0.000 1.331 75 H CB 0.435 30.194 29.762 -0.005 0.000 1.414 75 H HN 0.099 nan 8.280 nan 0.000 0.545 76 L N 0.066 120.816 121.223 -0.789 0.000 2.068 76 L HA -0.086 4.254 4.340 0.000 0.000 0.204 76 L C 2.476 179.072 176.870 -0.457 0.000 1.076 76 L CA 1.506 55.641 54.840 -1.175 0.000 0.753 76 L CB -0.621 41.065 42.059 -0.622 0.000 0.910 76 L HN -0.006 nan 8.230 nan 0.000 0.439 77 S N -0.559 114.977 115.700 -0.275 0.000 2.399 77 S HA -0.181 4.289 4.470 0.000 0.000 0.231 77 S C 2.151 176.687 174.600 -0.108 0.000 1.022 77 S CA 1.318 59.432 58.200 -0.144 0.000 0.983 77 S CB -0.258 62.873 63.200 -0.115 0.000 0.803 77 S HN 0.577 nan 8.310 nan 0.000 0.480 78 R N -0.682 119.750 120.500 -0.113 0.000 2.062 78 R HA -0.029 4.311 4.340 0.000 0.000 0.229 78 R C 2.415 178.674 176.300 -0.068 0.000 1.128 78 R CA 1.526 57.580 56.100 -0.077 0.000 0.960 78 R CB -0.767 29.492 30.300 -0.068 0.000 0.855 78 R HN 0.663 nan 8.270 nan 0.000 0.432 79 H N 1.409 120.398 119.070 -0.135 0.000 2.353 79 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 79 H C 1.974 177.301 175.328 -0.002 0.000 1.090 79 H CA 1.837 57.865 56.048 -0.034 0.000 1.327 79 H CB 0.018 29.860 29.762 0.135 0.000 1.383 79 H HN 0.156 nan 8.280 nan 0.000 0.508 80 Q N 0.133 119.875 119.800 -0.097 0.000 2.152 80 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 80 Q C 2.340 178.314 176.000 -0.043 0.000 0.985 80 Q CA 1.648 57.460 55.803 0.016 0.000 0.863 80 Q CB -0.093 28.694 28.738 0.082 0.000 0.904 80 Q HN 0.552 nan 8.270 nan 0.000 0.422 81 R N 0.078 120.526 120.500 -0.087 0.000 2.249 81 R HA -0.099 4.241 4.340 0.000 0.000 0.230 81 R C 2.325 178.560 176.300 -0.109 0.000 1.121 81 R CA 1.571 57.627 56.100 -0.072 0.000 0.997 81 R CB -0.380 29.881 30.300 -0.065 0.000 0.867 81 R HN 0.371 nan 8.270 nan 0.000 0.465 82 T N -2.258 112.159 114.554 -0.228 0.000 3.088 82 T HA -0.005 4.345 4.350 0.000 0.000 0.259 82 T C 0.837 175.378 174.700 -0.265 0.000 1.122 82 T CA 0.281 62.228 62.100 -0.256 0.000 1.095 82 T CB -0.082 68.588 68.868 -0.329 0.000 0.930 82 T HN 0.126 nan 8.240 nan 0.000 0.508 83 H N 0.000 118.985 119.070 -0.142 0.000 2.539 83 H HA 0.000 4.556 4.556 0.000 0.000 0.296 83 H CA 0.000 55.999 56.048 -0.082 0.000 1.023 83 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496