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 1sdz_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVAFYIP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 V N 0.667 120.570 119.914 -0.018 0.000 2.459 2 V HA 0.682 4.802 4.120 0.000 0.000 0.295 2 V C 0.583 176.560 176.094 -0.196 0.000 1.029 2 V CA 0.028 62.216 62.300 -0.186 0.000 0.874 2 V CB 1.468 33.050 31.823 -0.402 0.000 0.985 2 V HN 1.708 nan 8.190 nan 0.000 0.438 3 A N 3.903 126.613 122.820 -0.184 0.000 2.279 3 A HA 0.644 4.964 4.320 0.000 0.000 0.306 3 A C 0.206 177.709 177.584 -0.135 0.000 1.300 3 A CA -0.209 51.804 52.037 -0.039 0.000 0.925 3 A CB -0.093 18.912 19.000 0.008 0.000 1.152 3 A HN 0.731 nan 8.150 nan 0.000 0.544 4 F N 0.956 120.947 119.950 0.068 0.000 2.512 4 F HA 0.129 4.656 4.527 0.000 0.000 0.296 4 F C 0.419 176.286 175.800 0.113 0.000 1.110 4 F CA 0.768 58.811 58.000 0.072 0.000 1.446 4 F CB -0.008 39.033 39.000 0.070 0.000 1.092 4 F HN 0.620 nan 8.300 nan 0.000 0.554 5 Y N 0.626 121.025 120.300 0.165 0.000 2.386 5 Y HA 0.570 5.120 4.550 -0.000 0.000 0.334 5 Y C -1.312 174.621 175.900 0.055 0.000 1.002 5 Y CA -2.203 55.952 58.100 0.092 0.000 1.068 5 Y CB 0.936 39.447 38.460 0.087 0.000 1.203 5 Y HN -0.269 nan 8.280 nan 0.000 0.443 6 I N 8.059 128.573 120.570 -0.094 0.000 2.418 6 I HA 0.366 4.536 4.170 0.000 0.000 0.287 6 I C -1.849 174.247 176.117 -0.035 0.000 1.008 6 I CA -2.226 59.087 61.300 0.022 0.000 1.104 6 I CB 1.131 39.106 38.000 -0.042 0.000 1.264 6 I HN 0.658 nan 8.210 nan 0.000 0.438 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P CA 0.000 63.226 63.100 0.210 0.000 0.800 7 P CB 0.000 31.800 31.700 0.166 0.000 0.726