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 1wm0_1_Y DATA FIRST_RESID 603 DATA SEQUENCE KHKILHRLLQ 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 603 K HA 0.000 nan 4.320 nan 0.000 0.191 603 K C 0.000 176.586 176.600 -0.023 0.000 0.988 603 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 603 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 604 H N 1.938 121.076 119.070 0.114 0.000 2.672 604 H HA -0.175 4.383 4.556 0.003 0.000 0.325 604 H C 1.114 176.550 175.328 0.181 0.000 1.158 604 H CA 0.700 56.812 56.048 0.107 0.000 1.134 604 H CB -1.623 28.154 29.762 0.024 0.000 1.553 604 H HN 0.712 nan 8.280 nan 0.000 0.419 605 K N 0.356 120.873 120.400 0.195 0.000 2.074 605 K HA -0.158 4.165 4.320 0.005 0.000 0.209 605 K C 1.797 178.492 176.600 0.157 0.000 1.048 605 K CA 1.985 58.368 56.287 0.161 0.000 0.926 605 K CB 0.015 32.558 32.500 0.072 0.000 0.713 605 K HN 0.501 nan 8.250 nan 0.000 0.444 606 I N 0.992 121.634 120.570 0.119 0.000 2.233 606 I HA -0.224 3.949 4.170 0.005 0.000 0.243 606 I C 2.314 178.469 176.117 0.063 0.000 1.093 606 I CA 0.976 62.324 61.300 0.079 0.000 1.380 606 I CB -0.338 37.694 38.000 0.054 0.000 1.067 606 I HN 0.068 nan 8.210 nan 0.000 0.413 607 L N 0.202 121.452 121.223 0.044 0.000 2.043 607 L HA -0.281 4.062 4.340 0.005 0.000 0.212 607 L C 2.840 179.695 176.870 -0.025 0.000 1.075 607 L CA 1.434 56.260 54.840 -0.024 0.000 0.752 607 L CB -0.880 41.120 42.059 -0.099 0.000 0.891 607 L HN 0.406 nan 8.230 nan 0.000 0.432 608 H N -0.155 118.942 119.070 0.045 0.000 2.293 608 H HA -0.202 4.355 4.556 0.002 0.000 0.300 608 H C 2.400 177.741 175.328 0.022 0.000 1.082 608 H CA 2.116 58.186 56.048 0.036 0.000 1.308 608 H CB -0.068 29.719 29.762 0.041 0.000 1.375 608 H HN 0.336 nan 8.280 nan 0.000 0.495 609 R N 1.047 121.634 120.500 0.145 0.000 2.092 609 R HA -0.069 4.274 4.340 0.005 0.000 0.231 609 R C 2.344 178.675 176.300 0.052 0.000 1.119 609 R CA 1.043 57.193 56.100 0.084 0.000 0.970 609 R CB -0.543 29.796 30.300 0.065 0.000 0.864 609 R HN 0.209 nan 8.270 nan 0.000 0.440 610 L N 1.033 122.279 121.223 0.038 0.000 2.129 610 L HA -0.143 4.200 4.340 0.005 0.000 0.212 610 L C 1.521 178.399 176.870 0.014 0.000 1.087 610 L CA 0.995 55.845 54.840 0.017 0.000 0.757 610 L CB -0.320 41.740 42.059 0.002 0.000 0.896 610 L HN 0.271 nan 8.230 nan 0.000 0.434 611 L N -0.034 121.201 121.223 0.019 0.000 2.855 611 L HA 0.028 4.371 4.340 0.005 0.000 0.245 611 L C -0.042 176.846 176.870 0.029 0.000 1.276 611 L CA 0.004 54.854 54.840 0.017 0.000 1.118 611 L CB -0.490 41.573 42.059 0.007 0.000 1.444 611 L HN 0.285 nan 8.230 nan 0.000 0.440 612 Q N 0.000 119.816 119.800 0.027 0.000 2.315 612 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 612 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 612 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 612 Q HN 0.000 nan 8.270 nan 0.000 0.481