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 1ymm_1_C DATA FIRST_RESID 85 DATA SEQUENCE ENPVVHFFKN IVTP 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 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E C 0.000 176.598 176.600 -0.003 0.000 1.382 85 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 85 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 86 N N 1.141 119.838 118.700 -0.006 0.000 4.201 86 N HA -0.039 4.702 4.740 0.000 0.000 0.304 86 N C -2.742 172.759 175.510 -0.015 0.000 2.214 86 N CA 0.296 53.341 53.050 -0.008 0.000 2.756 86 N CB -0.461 38.024 38.487 -0.003 0.000 0.356 86 N HN 0.455 nan 8.380 nan 0.000 0.555 87 P HA 0.114 nan 4.420 nan 0.000 0.265 87 P C -0.629 176.645 177.300 -0.044 0.000 1.193 87 P CA -0.149 62.926 63.100 -0.040 0.000 0.765 87 P CB 0.860 32.536 31.700 -0.039 0.000 0.823 88 V N 4.223 124.091 119.914 -0.078 0.000 2.435 88 V HA 0.133 4.254 4.120 0.000 0.000 0.290 88 V C -0.035 176.001 176.094 -0.097 0.000 1.030 88 V CA -0.849 61.411 62.300 -0.067 0.000 0.881 88 V CB 1.913 33.700 31.823 -0.059 0.000 0.983 88 V HN 0.320 nan 8.190 nan 0.000 0.445 89 V N 7.680 127.589 119.914 -0.008 0.000 2.415 89 V HA 0.218 4.338 4.120 0.000 0.000 0.267 89 V C 0.463 176.631 176.094 0.123 0.000 1.042 89 V CA -0.150 62.170 62.300 0.034 0.000 1.000 89 V CB -0.341 31.524 31.823 0.070 0.000 1.015 89 V HN 0.896 nan 8.190 nan 0.000 0.478 90 H N 4.599 123.705 119.070 0.060 0.000 2.790 90 H HA 0.361 4.917 4.556 0.000 0.000 0.358 90 H C -0.162 175.231 175.328 0.109 0.000 1.103 90 H CA -0.344 55.716 56.048 0.021 0.000 1.426 90 H CB 0.740 30.480 29.762 -0.036 0.000 1.424 90 H HN 0.692 nan 8.280 nan 0.000 0.599 91 F N 1.271 121.333 119.950 0.187 0.000 2.495 91 F HA 0.309 4.836 4.527 -0.000 0.000 0.327 91 F C -1.099 174.783 175.800 0.136 0.000 1.103 91 F CA -1.601 56.483 58.000 0.140 0.000 0.949 91 F CB 0.473 39.530 39.000 0.095 0.000 1.142 91 F HN 0.287 nan 8.300 nan 0.000 0.457 92 F N 4.345 124.393 119.950 0.162 0.000 2.541 92 F HA 0.209 4.736 4.527 0.000 0.000 0.378 92 F C 0.694 176.592 175.800 0.163 0.000 1.068 92 F CA -0.308 57.724 58.000 0.054 0.000 1.199 92 F CB 0.407 39.450 39.000 0.072 0.000 1.091 92 F HN 0.714 nan 8.300 nan 0.000 0.555 93 K N 5.921 126.087 120.400 -0.391 0.000 2.379 93 K HA 0.046 4.366 4.320 0.000 0.000 0.284 93 K C -0.122 176.356 176.600 -0.204 0.000 1.044 93 K CA -0.526 55.661 56.287 -0.167 0.000 0.974 93 K CB 0.202 32.535 32.500 -0.278 0.000 0.962 93 K HN 0.610 nan 8.250 nan 0.000 0.474 94 N N 3.438 122.156 118.700 0.029 0.000 2.513 94 N HA 0.057 4.797 4.740 0.000 0.000 0.268 94 N C -0.446 175.052 175.510 -0.020 0.000 1.180 94 N CA -0.100 52.967 53.050 0.029 0.000 0.948 94 N CB 0.574 39.100 38.487 0.065 0.000 1.083 94 N HN 0.496 nan 8.380 nan 0.000 0.455 95 I N 2.318 122.881 120.570 -0.012 0.000 2.525 95 I HA 0.265 4.435 4.170 0.000 0.000 0.301 95 I C -0.148 175.974 176.117 0.008 0.000 0.992 95 I CA -1.016 60.273 61.300 -0.018 0.000 1.162 95 I CB 1.566 39.551 38.000 -0.026 0.000 1.332 95 I HN 0.270 nan 8.210 nan 0.000 0.458 96 V N 3.589 123.504 119.914 0.001 0.000 2.715 96 V HA 0.429 4.549 4.120 0.000 0.000 0.299 96 V C 0.305 176.405 176.094 0.010 0.000 1.054 96 V CA -0.222 62.082 62.300 0.007 0.000 1.077 96 V CB 0.593 32.417 31.823 0.002 0.000 0.972 96 V HN 0.903 nan 8.190 nan 0.000 0.484 97 T N 4.367 118.929 114.554 0.013 0.000 2.922 97 T HA 0.560 4.910 4.350 0.000 0.000 0.285 97 T C -1.461 173.245 174.700 0.010 0.000 1.005 97 T CA -0.874 61.235 62.100 0.014 0.000 1.061 97 T CB 0.501 69.379 68.868 0.017 0.000 1.007 97 T HN 0.994 nan 8.240 nan 0.000 0.502 98 P HA 0.000 nan 4.420 nan 0.000 0.216 98 P CA 0.000 63.104 63.100 0.007 0.000 0.800 98 P CB 0.000 31.704 31.700 0.007 0.000 0.726