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 2z5m_1_B DATA FIRST_RESID 70 DATA SEQUENCE VRYNPYTTRP 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 70 V HA 0.000 nan 4.120 nan 0.000 0.244 70 V C 0.000 176.096 176.094 0.004 0.000 1.182 70 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 70 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 71 R N -0.645 119.856 120.500 0.002 0.000 2.524 71 R HA 0.476 4.815 4.340 -0.000 0.000 0.236 71 R C -0.965 175.363 176.300 0.046 0.000 1.240 71 R CA 0.017 56.136 56.100 0.031 0.000 1.111 71 R CB 0.299 30.615 30.300 0.027 0.000 1.436 71 R HN 0.541 nan 8.270 nan 0.000 0.573 72 Y N 0.805 121.082 120.300 -0.039 0.000 2.319 72 Y HA 0.212 4.762 4.550 -0.000 0.000 0.328 72 Y C -0.817 175.039 175.900 -0.074 0.000 1.133 72 Y CA 0.002 58.075 58.100 -0.045 0.000 1.265 72 Y CB 0.727 39.168 38.460 -0.032 0.000 1.218 72 Y HN 0.357 nan 8.280 nan 0.000 0.508 73 N N 6.917 125.084 118.700 -0.888 0.000 2.406 73 N HA 0.188 4.928 4.740 -0.000 0.000 0.283 73 N C -2.417 172.521 175.510 -0.954 0.000 1.074 73 N CA -1.148 51.429 53.050 -0.788 0.000 0.916 73 N CB 2.334 40.519 38.487 -0.503 0.000 1.639 73 N HN 0.446 nan 8.380 nan 0.000 0.485 74 P HA 0.020 nan 4.420 nan 0.000 0.237 74 P C -0.780 176.504 177.300 -0.027 0.000 1.178 74 P CA 0.943 63.879 63.100 -0.273 0.000 0.766 74 P CB 0.076 31.814 31.700 0.063 0.000 0.876 75 Y N -3.086 117.117 120.300 -0.161 0.000 2.689 75 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 75 Y C -0.984 174.858 175.900 -0.097 0.000 1.208 75 Y CA -1.333 56.708 58.100 -0.099 0.000 1.055 75 Y CB 0.419 38.843 38.460 -0.059 0.000 1.304 75 Y HN -0.192 nan 8.280 nan 0.000 0.455 76 T N -2.428 112.169 114.554 0.073 0.000 2.881 76 T HA 0.296 4.646 4.350 -0.000 0.000 0.290 76 T C 0.075 174.851 174.700 0.127 0.000 1.000 76 T CA -0.410 61.697 62.100 0.011 0.000 0.978 76 T CB 1.504 70.351 68.868 -0.035 0.000 0.997 76 T HN 0.800 nan 8.240 nan 0.000 0.443 77 T N 2.151 116.780 114.554 0.125 0.000 2.929 77 T HA -0.042 4.308 4.350 -0.000 0.000 0.271 77 T C 0.693 175.426 174.700 0.055 0.000 1.085 77 T CA 1.144 63.312 62.100 0.114 0.000 1.125 77 T CB -0.244 68.683 68.868 0.099 0.000 0.874 77 T HN 0.754 nan 8.240 nan 0.000 0.494 78 R N 2.072 122.593 120.500 0.034 0.000 2.335 78 R HA 0.463 4.803 4.340 -0.000 0.000 0.302 78 R C -2.614 173.694 176.300 0.013 0.000 1.147 78 R CA -1.624 54.487 56.100 0.018 0.000 1.111 78 R CB 0.037 30.342 30.300 0.009 0.000 1.122 78 R HN 0.108 nan 8.270 nan 0.000 0.557 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.107 63.100 0.011 0.000 0.800 79 P CB 0.000 31.708 31.700 0.013 0.000 0.726