============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 6 1.000 -5.464 -4.874 -4.958 -99.200 -91.000 TYR 10 0.840 2.344 0.618 7.047 -99.200 -91.000 PHE 40 1.000 1.048 -20.487 -18.491 -99.200 -91.000 TRP 50 1.040 5.419 -6.325 -2.639 -99.200 -91.000 TRP6 50 1.020 3.638 -6.847 -1.119 -99.200 -91.000 TYR 51 0.840 0.633 -2.329 -7.536 -99.200 -91.000 HIS 52 0.900 6.242 4.103 -3.943 -99.200 -91.000 PHE 57 1.000 -5.490 4.582 -1.837 -99.200 -91.000 TRP 79 1.040 -6.863 -4.853 8.306 -99.200 -91.000 TRP6 79 1.020 -7.575 -5.525 10.494 -99.200 -91.000 HIS 93 0.900 -2.910 8.295 -0.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uw0A4 MET 1 HA 0.00 -0.06 0.15 -0.75 4.52 3.86 1uw0A4 MET 1 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 1uw0A4 MET 1 HB3 0.00 -0.01 0.06 -0.04 2.03 2.04 1uw0A4 MET 1 HG2 0.01 0.00 0.01 -0.04 2.63 2.61 1uw0A4 MET 1 HG3 0.01 -0.00 0.03 -0.04 2.56 2.55 1uw0A4 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.08 1uw0A4 ALA 2 H 0.00 0.14 -0.04 -0.55 8.40 7.96 1uw0A4 ALA 2 HA -0.01 0.16 0.82 -0.75 4.34 4.56 1uw0A4 ALA 2 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1uw0A4 GLU 3 H 0.00 0.22 -0.19 -0.55 8.60 8.08 1uw0A4 GLU 3 HA 0.00 0.17 0.84 -0.75 4.29 4.55 1uw0A4 GLU 3 HB2 0.01 -0.08 -0.19 -0.04 2.09 1.79 1uw0A4 GLU 3 HB3 0.01 0.05 0.19 -0.04 1.99 2.20 1uw0A4 GLU 3 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 1uw0A4 GLU 3 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 1uw0A4 GLN 4 H -0.01 0.11 -0.01 -0.55 8.47 8.02 1uw0A4 GLN 4 HA -0.02 -0.01 0.40 -0.75 4.36 3.97 1uw0A4 GLN 4 HB2 0.02 -0.06 -0.25 -0.04 2.15 1.82 1uw0A4 GLN 4 HB3 0.05 0.14 0.23 -0.04 2.02 2.40 1uw0A4 GLN 4 HG2 0.15 -0.03 -0.07 -0.04 2.40 2.41 1uw0A4 GLN 4 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.32 1uw0A4 GLN 4 HE21 0.07 0.10 0.03 -0.04 6.97 7.14 1uw0A4 GLN 4 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.63 1uw0A4 ARG 5 H -0.08 0.42 0.17 -0.55 8.46 8.42 1uw0A4 ARG 5 HA 0.07 0.19 0.95 -0.75 4.34 4.79 1uw0A4 ARG 5 HB2 -0.02 -0.02 -0.08 -0.04 1.90 1.74 1uw0A4 ARG 5 HB3 -0.05 -0.06 0.08 -0.04 1.80 1.74 1uw0A4 ARG 5 HG2 0.02 -0.03 -0.00 -0.04 1.67 1.62 1uw0A4 ARG 5 HG3 0.04 0.06 0.11 -0.04 1.67 1.84 1uw0A4 ARG 5 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1uw0A4 ARG 5 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1uw0A4 PHE 6 H 0.20 0.21 0.22 -0.55 8.34 8.41 1uw0A4 PHE 6 HA -0.02 0.27 1.12 -0.75 4.62 5.24 1uw0A4 PHE 6 HB2 -0.01 -0.03 0.13 -0.04 3.15 3.20 1uw0A4 PHE 6 HB3 0.01 0.02 -0.02 -0.04 3.06 3.03 1uw0A4 PHE 6 HD2 -0.03 0.04 -0.18 -0.04 7.28 7.07 1uw0A4 PHE 6 HE2 -0.14 0.04 -0.11 -0.04 7.38 7.13 1uw0A4 PHE 6 HZ -0.20 0.04 -0.08 -0.04 7.32 7.03 1uw0A4 CYS 7 H 0.07 0.83 0.45 -0.55 8.50 9.30 1uw0A4 CYS 7 HA 0.13 0.19 1.08 -0.75 4.58 5.23 1uw0A4 CYS 7 HB2 0.03 0.00 -0.02 -0.04 2.97 2.94 1uw0A4 CYS 7 HB3 0.15 -0.11 0.05 -0.04 2.97 3.02 1uw0A4 VAL 8 H 0.11 0.73 0.44 -0.55 8.24 8.98 1uw0A4 VAL 8 HA 0.18 0.23 1.05 -0.75 4.13 4.84 1uw0A4 VAL 8 HB 0.02 -0.03 -0.12 -0.04 2.12 1.95 1uw0A4 VAL 8 HG13 0.16 0.06 -0.36 -0.04 0.97 0.80 1uw0A4 VAL 8 HG23 0.13 0.05 -0.23 -0.04 0.95 0.86 1uw0A4 ASP 9 H -0.06 0.90 0.35 -0.55 8.40 9.05 1uw0A4 ASP 9 HA -0.08 0.14 0.81 -0.75 4.63 4.76 1uw0A4 ASP 9 HB2 -0.07 -0.01 -0.24 -0.04 2.71 2.35 1uw0A4 ASP 9 HB3 -0.51 -0.04 -0.04 -0.04 2.70 2.07 1uw0A4 TYR 10 H 0.03 0.20 0.14 -0.55 8.29 8.11 1uw0A4 TYR 10 HA -0.06 0.13 0.89 -0.75 4.56 4.77 1uw0A4 TYR 10 HB2 -0.02 0.03 0.10 -0.04 3.06 3.13 1uw0A4 TYR 10 HB3 -0.03 0.04 -0.06 -0.04 2.98 2.89 1uw0A4 TYR 10 HD2 0.01 0.08 -0.12 -0.04 7.15 7.07 1uw0A4 TYR 10 HE2 0.04 -0.00 -0.22 -0.04 6.85 6.63 1uw0A4 ALA 11 H 0.14 0.40 0.24 -0.55 8.40 8.63 1uw0A4 ALA 11 HA -0.06 0.18 0.83 -0.75 4.34 4.54 1uw0A4 ALA 11 HB3 -0.07 -0.01 -0.05 -0.04 1.41 1.23 1uw0A4 LYS 12 H -0.03 0.12 0.12 -0.55 8.42 8.08 1uw0A4 LYS 12 HA -0.01 0.14 0.96 -0.75 4.32 4.66 1uw0A4 LYS 12 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 1uw0A4 LYS 12 HB3 -0.02 0.08 0.02 -0.04 1.79 1.83 1uw0A4 LYS 12 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1uw0A4 LYS 12 HG3 -0.01 -0.01 -0.22 -0.04 1.46 1.18 1uw0A4 LYS 12 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1uw0A4 LYS 12 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1uw0A4 LYS 12 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1uw0A4 LYS 12 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1uw0A4 ARG 13 H -0.02 0.08 0.06 -0.55 8.46 8.02 1uw0A4 ARG 13 HA -0.01 0.22 0.77 -0.75 4.34 4.56 1uw0A4 ARG 13 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.83 1uw0A4 ARG 13 HB3 -0.01 0.04 0.20 -0.04 1.80 1.98 1uw0A4 ARG 13 HG2 -0.01 0.09 0.08 -0.04 1.67 1.79 1uw0A4 ARG 13 HG3 -0.01 -0.02 -0.22 -0.04 1.67 1.38 1uw0A4 ARG 13 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1uw0A4 ARG 13 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1uw0A4 GLY 14 H -0.02 0.11 0.02 -0.55 8.43 8.00 1uw0A4 GLY 14 HA2 -0.04 -0.01 0.29 -0.51 4.01 3.74 1uw0A4 GLY 14 HA3 -0.02 0.23 0.77 -0.51 4.01 4.48 1uw0A4 THR 15 H -0.02 0.20 0.10 -0.55 8.28 8.01 1uw0A4 THR 15 HA -0.01 0.18 0.78 -0.75 4.39 4.58 1uw0A4 THR 15 HB -0.00 -0.00 0.11 -0.04 4.32 4.38 1uw0A4 THR 15 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 1uw0A4 ALA 16 H -0.02 0.22 0.12 -0.55 8.40 8.17 1uw0A4 ALA 16 HA 0.00 0.18 0.82 -0.75 4.34 4.58 1uw0A4 ALA 16 HB3 -0.04 0.01 -0.10 -0.04 1.41 1.24 1uw0A4 GLY 17 H 0.00 0.17 0.11 -0.55 8.43 8.16 1uw0A4 GLY 17 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 1uw0A4 GLY 17 HA3 0.01 0.20 0.73 -0.51 4.01 4.44 1uw0A4 CYS 18 H -0.01 0.30 0.03 -0.55 8.50 8.27 1uw0A4 CYS 18 HA -0.15 -0.02 0.19 -0.75 4.58 3.85 1uw0A4 CYS 18 HB2 -0.56 -0.04 -0.17 -0.04 2.97 2.16 1uw0A4 CYS 18 HB3 0.10 -0.06 -0.07 -0.04 2.97 2.90 1uw0A4 LYS 19 H -0.22 0.22 0.17 -0.55 8.42 8.04 1uw0A4 LYS 19 HA -0.06 0.02 0.41 -0.75 4.32 3.93 1uw0A4 LYS 19 HB2 -0.70 0.18 0.19 -0.04 1.87 1.50 1uw0A4 LYS 19 HB3 -0.13 -0.01 0.03 -0.04 1.79 1.64 1uw0A4 LYS 19 HG2 -0.18 0.04 0.14 -0.04 1.46 1.42 1uw0A4 LYS 19 HG3 -0.36 -0.10 0.14 -0.04 1.46 1.10 1uw0A4 LYS 19 HD2 -0.11 0.01 0.04 -0.04 1.69 1.59 1uw0A4 LYS 19 HD3 -0.07 -0.04 0.09 -0.04 1.68 1.62 1uw0A4 LYS 19 HE2 -0.07 0.03 0.04 -0.04 2.99 2.95 1uw0A4 LYS 19 HE3 -0.11 -0.00 0.06 -0.04 2.99 2.90 1uw0A4 LYS 20 H 0.02 0.10 0.16 -0.55 8.42 8.15 1uw0A4 LYS 20 HA 0.06 -0.00 0.33 -0.75 4.32 3.95 1uw0A4 LYS 20 HB2 0.14 -0.05 -0.13 -0.04 1.87 1.79 1uw0A4 LYS 20 HB3 0.20 0.19 -0.07 -0.04 1.79 2.06 1uw0A4 LYS 20 HG2 0.10 0.01 0.05 -0.04 1.46 1.59 1uw0A4 LYS 20 HG3 0.08 -0.01 0.14 -0.04 1.46 1.63 1uw0A4 LYS 20 HD2 0.08 -0.01 -0.00 -0.04 1.69 1.72 1uw0A4 LYS 20 HD3 0.06 0.03 0.01 -0.04 1.68 1.73 1uw0A4 LYS 20 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 1uw0A4 LYS 20 HE3 0.05 -0.03 0.05 -0.04 2.99 3.02 1uw0A4 CYS 21 H 0.05 0.20 -0.11 -0.55 8.50 8.10 1uw0A4 CYS 21 HA 0.08 0.05 0.48 -0.75 4.58 4.44 1uw0A4 CYS 21 HB2 0.16 0.18 -0.32 -0.04 2.97 2.95 1uw0A4 CYS 21 HB3 0.11 0.21 -0.36 -0.04 2.97 2.89 1uw0A4 LYS 22 H 0.07 0.16 0.03 -0.55 8.42 8.12 1uw0A4 LYS 22 HA 0.04 0.20 0.76 -0.75 4.32 4.56 1uw0A4 LYS 22 HB2 0.04 -0.00 0.05 -0.04 1.87 1.91 1uw0A4 LYS 22 HB3 0.04 -0.00 0.18 -0.04 1.79 1.96 1uw0A4 LYS 22 HG2 0.03 -0.01 0.14 -0.04 1.46 1.58 1uw0A4 LYS 22 HG3 0.03 0.03 0.07 -0.04 1.46 1.54 1uw0A4 LYS 22 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1uw0A4 LYS 22 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1uw0A4 LYS 22 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1uw0A4 LYS 22 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1uw0A4 GLU 23 H 0.09 0.30 -0.43 -0.55 8.60 8.02 1uw0A4 GLU 23 HA 0.07 0.20 0.72 -0.75 4.29 4.52 1uw0A4 GLU 23 HB2 0.10 -0.06 -0.30 -0.04 2.09 1.79 1uw0A4 GLU 23 HB3 0.30 -0.02 -0.06 -0.04 1.99 2.17 1uw0A4 GLU 23 HG2 0.07 0.04 0.14 -0.04 2.34 2.54 1uw0A4 GLU 23 HG3 0.05 0.08 0.17 -0.04 2.34 2.60 1uw0A4 LYS 24 H 0.14 0.22 0.18 -0.55 8.42 8.41 1uw0A4 LYS 24 HA 0.05 0.22 0.93 -0.75 4.32 4.77 1uw0A4 LYS 24 HB2 0.06 0.01 -0.03 -0.04 1.87 1.86 1uw0A4 LYS 24 HB3 0.03 -0.05 -0.09 -0.04 1.79 1.64 1uw0A4 LYS 24 HG2 0.03 0.08 -0.30 -0.04 1.46 1.23 1uw0A4 LYS 24 HG3 0.04 -0.07 -0.47 -0.04 1.46 0.93 1uw0A4 LYS 24 HD2 0.02 0.01 -0.12 -0.04 1.69 1.56 1uw0A4 LYS 24 HD3 0.02 -0.02 -0.17 -0.04 1.68 1.47 1uw0A4 LYS 24 HE2 0.02 0.02 -0.13 -0.04 2.99 2.86 1uw0A4 LYS 24 HE3 0.02 0.01 -0.12 -0.04 2.99 2.86 1uw0A4 ILE 25 H -0.01 0.62 0.27 -0.55 8.25 8.58 1uw0A4 ILE 25 HA 0.18 0.15 0.84 -0.75 4.18 4.59 1uw0A4 ILE 25 HB -0.11 -0.03 0.09 -0.04 1.89 1.80 1uw0A4 ILE 25 HG12 -0.63 -0.01 -0.24 -0.04 1.49 0.57 1uw0A4 ILE 25 HG13 -0.36 -0.07 -0.42 -0.04 1.21 0.33 1uw0A4 ILE 25 HG23 -0.06 -0.00 -0.21 -0.04 0.93 0.61 1uw0A4 ILE 25 HD13 -0.21 0.01 -0.33 -0.04 0.88 0.31 1uw0A4 VAL 26 H 0.07 0.28 -0.01 -0.55 8.24 8.03 1uw0A4 VAL 26 HA -0.01 0.07 0.76 -0.75 4.13 4.20 1uw0A4 VAL 26 HB 0.02 -0.00 0.11 -0.04 2.12 2.22 1uw0A4 VAL 26 HG13 0.00 0.00 -0.02 -0.04 0.97 0.92 1uw0A4 VAL 26 HG23 0.01 0.03 -0.24 -0.04 0.95 0.72 1uw0A4 LYS 27 H -0.00 -0.07 -0.24 -0.55 8.42 7.55 1uw0A4 LYS 27 HA 0.00 0.18 0.33 -0.75 4.32 4.08 1uw0A4 LYS 27 HB2 -0.00 0.05 -0.18 -0.04 1.87 1.69 1uw0A4 LYS 27 HB3 0.00 0.13 0.14 -0.04 1.79 2.02 1uw0A4 LYS 27 HG2 -0.01 -0.09 0.08 -0.04 1.46 1.39 1uw0A4 LYS 27 HG3 -0.01 -0.02 0.28 -0.04 1.46 1.67 1uw0A4 LYS 27 HD2 -0.01 0.07 0.09 -0.04 1.69 1.80 1uw0A4 LYS 27 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1uw0A4 LYS 27 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1uw0A4 LYS 27 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 1uw0A4 GLY 28 H -0.00 0.20 0.22 -0.55 8.43 8.30 1uw0A4 GLY 28 HA2 0.02 0.13 0.46 -0.51 4.01 4.10 1uw0A4 GLY 28 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 1uw0A4 VAL 29 H 0.10 0.07 -0.42 -0.55 8.24 7.44 1uw0A4 VAL 29 HA 0.15 0.17 0.89 -0.75 4.13 4.58 1uw0A4 VAL 29 HB 0.08 -0.11 -0.16 -0.04 2.12 1.90 1uw0A4 VAL 29 HG13 0.22 -0.01 -0.16 -0.04 0.97 0.98 1uw0A4 VAL 29 HG23 0.12 0.14 -0.22 -0.04 0.95 0.95 1uw0A4 CYS 30 H 0.13 0.14 0.10 -0.55 8.50 8.32 1uw0A4 CYS 30 HA -0.28 0.10 0.77 -0.75 4.58 4.42 1uw0A4 CYS 30 HB2 0.01 -0.03 -0.00 -0.04 2.97 2.91 1uw0A4 CYS 30 HB3 -0.09 0.01 -0.01 -0.04 2.97 2.85 1uw0A4 ARG 31 H -0.23 0.94 0.40 -0.55 8.46 9.01 1uw0A4 ARG 31 HA 0.06 0.33 0.93 -0.75 4.34 4.91 1uw0A4 ARG 31 HB2 -0.65 0.02 0.09 -0.04 1.90 1.32 1uw0A4 ARG 31 HB3 -0.36 -0.05 -0.03 -0.04 1.80 1.32 1uw0A4 ARG 31 HG2 -0.24 -0.00 -0.15 -0.04 1.67 1.23 1uw0A4 ARG 31 HG3 -0.16 -0.06 -0.46 -0.04 1.67 0.96 1uw0A4 ARG 31 HD2 -0.26 -0.06 -0.18 -0.04 3.22 2.68 1uw0A4 ARG 31 HD3 -0.43 0.03 -0.26 -0.04 3.22 2.53 1uw0A4 ILE 32 H 0.36 0.14 0.22 -0.55 8.25 8.42 1uw0A4 ILE 32 HA 0.35 0.27 1.08 -0.75 4.18 5.12 1uw0A4 ILE 32 HB 0.35 -0.05 0.09 -0.04 1.89 2.24 1uw0A4 ILE 32 HG12 0.13 -0.01 -0.20 -0.04 1.49 1.38 1uw0A4 ILE 32 HG13 0.18 -0.01 -0.13 -0.04 1.21 1.21 1uw0A4 ILE 32 HG23 0.31 0.03 -0.05 -0.04 0.93 1.19 1uw0A4 ILE 32 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 1uw0A4 GLY 33 H 0.38 0.52 0.19 -0.55 8.43 8.96 1uw0A4 GLY 33 HA2 -0.66 -0.04 0.24 -0.51 4.01 3.04 1uw0A4 GLY 33 HA3 -0.49 0.46 0.90 -0.51 4.01 4.37 1uw0A4 LYS 34 H -0.31 0.24 0.28 -0.55 8.42 8.08 1uw0A4 LYS 34 HA -1.06 0.21 0.99 -0.75 4.32 3.71 1uw0A4 LYS 34 HB2 -1.01 -0.00 0.01 -0.04 1.87 0.83 1uw0A4 LYS 34 HB3 -0.29 -0.06 0.24 -0.04 1.79 1.64 1uw0A4 LYS 34 HG2 -0.42 0.00 -0.21 -0.04 1.46 0.79 1uw0A4 LYS 34 HG3 -1.40 0.02 -0.07 -0.04 1.46 -0.03 1uw0A4 LYS 34 HD2 0.07 0.02 -0.08 -0.04 1.69 1.65 1uw0A4 LYS 34 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.56 1uw0A4 LYS 34 HE2 -0.12 -0.00 -0.06 -0.04 2.99 2.77 1uw0A4 LYS 34 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1uw0A4 VAL 35 H -0.33 0.66 0.31 -0.55 8.24 8.33 1uw0A4 VAL 35 HA -0.20 0.40 0.88 -0.75 4.13 4.45 1uw0A4 VAL 35 HB -0.13 -0.00 0.18 -0.04 2.12 2.13 1uw0A4 VAL 35 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 1uw0A4 VAL 35 HG23 -0.19 -0.01 -0.19 -0.04 0.95 0.52 1uw0A4 VAL 36 H -0.13 0.42 0.31 -0.55 8.24 8.29 1uw0A4 VAL 36 HA -0.07 0.10 1.00 -0.75 4.13 4.41 1uw0A4 VAL 36 HB -0.04 0.10 0.06 -0.04 2.12 2.19 1uw0A4 VAL 36 HG13 -0.11 0.00 -0.20 -0.04 0.97 0.62 1uw0A4 VAL 36 HG23 -0.08 -0.02 0.03 -0.04 0.95 0.85 1uw0A4 PRO 37 HA -0.02 0.24 0.73 -0.51 4.44 4.88 1uw0A4 PRO 37 HB2 -0.00 0.06 0.01 -0.04 2.28 2.30 1uw0A4 PRO 37 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 1uw0A4 PRO 37 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 1uw0A4 PRO 37 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 1uw0A4 PRO 37 HD2 -0.02 0.05 0.24 -0.04 3.68 3.90 1uw0A4 PRO 37 HD3 -0.03 0.08 0.16 -0.04 3.65 3.82 1uw0A4 ASN 38 H -0.00 0.81 0.37 -0.55 8.53 9.16 1uw0A4 ASN 38 HA 0.01 0.19 0.78 -0.75 4.76 4.99 1uw0A4 ASN 38 HB2 -0.02 -0.01 -0.08 -0.04 2.88 2.72 1uw0A4 ASN 38 HB3 0.02 -0.12 -0.02 -0.04 2.79 2.63 1uw0A4 ASN 38 HD21 0.04 -0.08 -0.21 -0.04 7.03 6.74 1uw0A4 ASN 38 HD22 0.02 0.01 -0.10 -0.04 7.74 7.62 1uw0A4 PRO 39 HA 0.04 0.11 0.39 -0.51 4.44 4.46 1uw0A4 PRO 39 HB2 0.03 0.02 0.21 -0.04 2.28 2.49 1uw0A4 PRO 39 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 1uw0A4 PRO 39 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 1uw0A4 PRO 39 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1uw0A4 PRO 39 HD2 0.04 0.05 0.14 -0.04 3.68 3.87 1uw0A4 PRO 39 HD3 0.02 0.21 0.20 -0.04 3.65 4.03 1uw0A4 PHE 40 H 0.13 0.56 0.16 -0.55 8.34 8.64 1uw0A4 PHE 40 HA -0.01 0.14 0.72 -0.75 4.62 4.71 1uw0A4 PHE 40 HB2 -0.01 0.05 -0.35 -0.04 3.15 2.80 1uw0A4 PHE 40 HB3 -0.02 -0.07 0.01 -0.04 3.06 2.94 1uw0A4 PHE 40 HD2 -0.01 0.03 -0.18 -0.04 7.28 7.07 1uw0A4 PHE 40 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1uw0A4 PHE 40 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1uw0A4 SER 41 H 0.27 0.17 0.18 -0.55 8.46 8.54 1uw0A4 SER 41 HA 0.06 0.18 0.88 -0.75 4.49 4.86 1uw0A4 SER 41 HB2 0.35 0.04 0.03 -0.04 3.95 4.32 1uw0A4 SER 41 HB3 0.11 -0.07 -0.48 -0.04 3.93 3.45 1uw0A4 GLU 42 H 0.02 0.08 0.14 -0.55 8.60 8.29 1uw0A4 GLU 42 HA 0.01 0.24 0.70 -0.75 4.29 4.49 1uw0A4 GLU 42 HB2 -0.00 -0.06 0.14 -0.04 2.09 2.12 1uw0A4 GLU 42 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1uw0A4 GLU 42 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.32 1uw0A4 GLU 42 HG3 -0.01 0.03 -0.20 -0.04 2.34 2.13 1uw0A4 SER 43 H 0.02 -0.03 0.08 -0.55 8.46 7.98 1uw0A4 SER 43 HA 0.00 0.20 0.62 -0.75 4.49 4.56 1uw0A4 SER 43 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 1uw0A4 SER 43 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 1uw0A4 GLY 44 H 0.03 -0.02 -0.14 -0.55 8.43 7.75 1uw0A4 GLY 44 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1uw0A4 GLY 44 HA3 -0.00 0.24 0.83 -0.51 4.01 4.56 1uw0A4 GLY 45 H 0.00 0.28 -0.27 -0.55 8.43 7.90 1uw0A4 GLY 45 HA2 0.04 0.16 0.41 -0.51 4.01 4.12 1uw0A4 GLY 45 HA3 0.01 0.16 0.83 -0.51 4.01 4.50 1uw0A4 ASP 46 H -0.04 0.21 -0.04 -0.55 8.40 7.98 1uw0A4 ASP 46 HA -0.05 0.35 0.97 -0.75 4.63 5.14 1uw0A4 ASP 46 HB2 -0.07 0.03 -0.14 -0.04 2.71 2.49 1uw0A4 ASP 46 HB3 -0.04 0.02 -0.23 -0.04 2.70 2.41 1uw0A4 MET 47 H -0.09 0.52 0.29 -0.55 8.47 8.65 1uw0A4 MET 47 HA -0.12 0.14 0.94 -0.75 4.52 4.73 1uw0A4 MET 47 HB2 -0.09 0.04 0.13 -0.04 2.15 2.20 1uw0A4 MET 47 HB3 -0.11 0.01 -0.02 -0.04 2.03 1.87 1uw0A4 MET 47 HG2 -0.10 0.01 -0.01 -0.04 2.63 2.50 1uw0A4 MET 47 HG3 -0.09 -0.04 -0.32 -0.04 2.56 2.08 1uw0A4 MET 47 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.95 1uw0A4 LYS 48 H -0.18 0.19 0.15 -0.55 8.42 8.03 1uw0A4 LYS 48 HA -0.31 0.47 0.89 -0.75 4.32 4.62 1uw0A4 LYS 48 HB2 -0.24 0.01 -0.25 -0.04 1.87 1.35 1uw0A4 LYS 48 HB3 -0.29 -0.02 0.05 -0.04 1.79 1.48 1uw0A4 LYS 48 HG2 -0.78 0.01 -0.23 -0.04 1.46 0.42 1uw0A4 LYS 48 HG3 -0.43 0.00 -0.23 -0.04 1.46 0.76 1uw0A4 LYS 48 HD2 -0.46 -0.01 -0.15 -0.04 1.69 1.03 1uw0A4 LYS 48 HD3 -0.87 -0.03 -0.18 -0.04 1.68 0.57 1uw0A4 LYS 48 HE2 -0.12 -0.00 -0.11 -0.04 2.99 2.71 1uw0A4 LYS 48 HE3 -0.18 0.02 -0.13 -0.04 2.99 2.66 1uw0A4 GLU 49 H -0.36 0.16 0.26 -0.55 8.60 8.12 1uw0A4 GLU 49 HA -0.47 0.16 0.92 -0.75 4.29 4.14 1uw0A4 GLU 49 HB2 -0.14 -0.00 0.05 -0.04 2.09 1.96 1uw0A4 GLU 49 HB3 -0.50 0.09 0.04 -0.04 1.99 1.57 1uw0A4 GLU 49 HG2 -0.21 -0.02 0.08 -0.04 2.34 2.15 1uw0A4 GLU 49 HG3 -0.21 0.12 -0.20 -0.04 2.34 2.01 1uw0A4 TRP 50 H -0.30 0.11 0.18 -0.55 7.97 7.40 1uw0A4 TRP 50 HA -0.08 0.34 0.71 -0.75 4.62 4.83 1uw0A4 TRP 50 HB2 -0.19 -0.00 0.03 -0.04 3.23 3.03 1uw0A4 TRP 50 HB3 -0.13 -0.01 0.01 -0.04 3.23 3.06 1uw0A4 TRP 50 HD1 -0.09 0.01 -0.05 -0.04 7.22 7.04 1uw0A4 TRP 50 HE1 -0.05 0.02 -0.11 -0.04 10.20 10.02 1uw0A4 TRP 50 HE3 0.01 0.01 -0.70 -0.04 7.59 6.87 1uw0A4 TRP 50 HZ2 -0.03 0.02 -0.13 -0.04 7.44 7.25 1uw0A4 TRP 50 HZ3 0.00 -0.03 -0.32 -0.04 7.13 6.74 1uw0A4 TRP 50 HH2 -0.03 0.01 -0.17 -0.04 7.19 6.97 1uw0A4 TYR 51 H 0.37 0.07 0.29 -0.55 8.29 8.47 1uw0A4 TYR 51 HA 0.05 0.13 0.75 -0.75 4.56 4.75 1uw0A4 TYR 51 HB2 0.14 -0.00 0.07 -0.04 3.06 3.23 1uw0A4 TYR 51 HB3 0.10 -0.10 0.11 -0.04 2.98 3.05 1uw0A4 TYR 51 HD2 0.09 0.16 -0.08 -0.04 7.15 7.28 1uw0A4 TYR 51 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 1uw0A4 HIS 52 H 0.29 0.10 0.12 -0.55 8.41 8.37 1uw0A4 HIS 52 HA 0.11 0.27 0.69 -0.75 4.63 4.94 1uw0A4 HIS 52 HB2 0.13 0.05 0.13 -0.04 3.26 3.53 1uw0A4 HIS 52 HB3 0.11 -0.23 0.18 -0.04 3.20 3.21 1uw0A4 HIS 52 HD2 0.06 -0.01 0.04 -0.04 6.97 7.02 1uw0A4 HIS 52 HE1 0.04 -0.06 -0.26 -0.04 7.75 7.43 1uw0A4 ILE 53 H 0.22 0.14 0.22 -0.55 8.25 8.27 1uw0A4 ILE 53 HA 0.13 0.22 0.65 -0.75 4.18 4.43 1uw0A4 ILE 53 HB -0.03 -0.03 0.19 -0.04 1.89 1.99 1uw0A4 ILE 53 HG12 0.10 -0.06 0.12 -0.04 1.49 1.61 1uw0A4 ILE 53 HG13 0.01 0.05 0.08 -0.04 1.21 1.30 1uw0A4 ILE 53 HG23 -0.89 0.02 -0.02 -0.04 0.93 0.01 1uw0A4 ILE 53 HD13 0.02 0.06 -0.03 -0.04 0.88 0.90 1uw0A4 LYS 54 H 0.15 0.03 0.11 -0.55 8.42 8.16 1uw0A4 LYS 54 HA 0.38 0.23 0.64 -0.75 4.32 4.81 1uw0A4 LYS 54 HB2 0.19 0.04 0.07 -0.04 1.87 2.13 1uw0A4 LYS 54 HB3 0.10 -0.02 0.07 -0.04 1.79 1.90 1uw0A4 LYS 54 HG2 0.09 0.02 -0.08 -0.04 1.46 1.45 1uw0A4 LYS 54 HG3 0.13 0.03 0.09 -0.04 1.46 1.67 1uw0A4 LYS 54 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 1uw0A4 LYS 54 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1uw0A4 LYS 54 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 1uw0A4 LYS 54 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1uw0A4 CYS 55 H 0.23 -0.08 -0.18 -0.55 8.50 7.92 1uw0A4 CYS 55 HA 0.14 0.19 0.48 -0.75 4.58 4.64 1uw0A4 CYS 55 HB2 0.29 -0.26 0.09 -0.04 2.97 3.05 1uw0A4 CYS 55 HB3 0.21 0.27 0.01 -0.04 2.97 3.42 1uw0A4 MET 56 H 0.21 0.10 -0.27 -0.55 8.47 7.96 1uw0A4 MET 56 HA -0.07 0.13 0.41 -0.75 4.52 4.24 1uw0A4 MET 56 HB2 0.15 0.06 0.09 -0.04 2.15 2.41 1uw0A4 MET 56 HB3 -0.11 0.07 -0.06 -0.04 2.03 1.89 1uw0A4 MET 56 HG2 -0.65 -0.00 -0.02 -0.04 2.63 1.92 1uw0A4 MET 56 HG3 -0.12 0.01 -0.04 -0.04 2.56 2.36 1uw0A4 MET 56 HE3 -0.43 0.00 -0.08 -0.04 2.10 1.56 1uw0A4 PHE 57 H 0.29 0.14 -0.40 -0.55 8.34 7.83 1uw0A4 PHE 57 HA 0.01 0.11 0.43 -0.75 4.62 4.42 1uw0A4 PHE 57 HB2 0.23 0.21 0.20 -0.04 3.15 3.75 1uw0A4 PHE 57 HB3 0.15 0.02 -0.03 -0.04 3.06 3.16 1uw0A4 PHE 57 HD2 0.02 0.12 0.05 -0.04 7.28 7.42 1uw0A4 PHE 57 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.24 1uw0A4 PHE 57 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 1uw0A4 GLU 58 H 0.19 0.25 -0.47 -0.55 8.60 8.02 1uw0A4 GLU 58 HA 0.09 0.02 0.38 -0.75 4.29 4.03 1uw0A4 GLU 58 HB2 0.11 0.09 0.25 -0.04 2.09 2.50 1uw0A4 GLU 58 HB3 0.07 -0.04 -0.02 -0.04 1.99 1.96 1uw0A4 GLU 58 HG2 0.11 -0.04 0.10 -0.04 2.34 2.47 1uw0A4 GLU 58 HG3 0.08 -0.11 0.02 -0.04 2.34 2.29 1uw0A4 LYS 59 H 0.04 0.32 -0.40 -0.55 8.42 7.82 1uw0A4 LYS 59 HA 0.01 0.03 0.28 -0.75 4.32 3.88 1uw0A4 LYS 59 HB2 -0.01 0.08 0.11 -0.04 1.87 2.01 1uw0A4 LYS 59 HB3 -0.07 0.06 -0.03 -0.04 1.79 1.71 1uw0A4 LYS 59 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 1uw0A4 LYS 59 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1uw0A4 LYS 59 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 1uw0A4 LYS 59 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.49 1uw0A4 LYS 59 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1uw0A4 LYS 59 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1uw0A4 LEU 60 H -0.04 0.25 -0.40 -0.55 8.37 7.64 1uw0A4 LEU 60 HA -0.05 0.00 0.33 -0.75 4.35 3.88 1uw0A4 LEU 60 HB2 -0.02 0.16 0.17 -0.04 1.64 1.90 1uw0A4 LEU 60 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1uw0A4 LEU 60 HG -0.12 -0.05 0.06 -0.04 1.64 1.49 1uw0A4 LEU 60 HD13 -0.25 -0.04 -0.03 -0.04 0.93 0.57 1uw0A4 LEU 60 HD23 -0.20 0.02 0.05 -0.04 0.89 0.72 1uw0A4 GLU 61 H 0.04 0.30 -0.24 -0.55 8.60 8.15 1uw0A4 GLU 61 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1uw0A4 GLU 61 HB2 0.04 0.18 0.17 -0.04 2.09 2.44 1uw0A4 GLU 61 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 1uw0A4 GLU 61 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1uw0A4 GLU 61 HG3 0.07 0.08 0.06 -0.04 2.34 2.51 1uw0A4 ARG 62 H 0.01 0.34 -0.39 -0.55 8.46 7.88 1uw0A4 ARG 62 HA 0.01 0.10 0.74 -0.75 4.34 4.44 1uw0A4 ARG 62 HB2 0.02 0.04 0.09 -0.04 1.90 2.00 1uw0A4 ARG 62 HB3 0.01 -0.09 0.18 -0.04 1.80 1.86 1uw0A4 ARG 62 HG2 0.02 -0.02 -0.30 -0.04 1.67 1.33 1uw0A4 ARG 62 HG3 0.02 -0.05 -0.04 -0.04 1.67 1.56 1uw0A4 ARG 62 HD2 0.01 -0.04 0.02 -0.04 3.22 3.18 1uw0A4 ARG 62 HD3 0.01 0.05 -0.02 -0.04 3.22 3.22 1uw0A4 ALA 63 H -0.00 0.44 -0.41 -0.55 8.40 7.88 1uw0A4 ALA 63 HA -0.00 0.04 0.83 -0.75 4.34 4.45 1uw0A4 ALA 63 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1uw0A4 ARG 64 H -0.01 0.04 0.13 -0.55 8.46 8.07 1uw0A4 ARG 64 HA -0.00 0.11 0.56 -0.75 4.34 4.25 1uw0A4 ARG 64 HB2 -0.00 0.01 0.13 -0.04 1.90 1.99 1uw0A4 ARG 64 HB3 -0.00 -0.15 0.07 -0.04 1.80 1.67 1uw0A4 ARG 64 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 1uw0A4 ARG 64 HG3 0.00 0.06 -0.02 -0.04 1.67 1.66 1uw0A4 ARG 64 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1uw0A4 ARG 64 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1uw0A4 ALA 65 H -0.00 0.07 0.18 -0.55 8.40 8.10 1uw0A4 ALA 65 HA -0.01 0.22 0.49 -0.75 4.34 4.29 1uw0A4 ALA 65 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1uw0A4 THR 66 H -0.00 -0.02 -0.04 -0.55 8.28 7.67 1uw0A4 THR 66 HA -0.00 0.03 0.32 -0.75 4.39 3.98 1uw0A4 THR 66 HB -0.00 -0.00 -0.02 -0.04 4.32 4.25 1uw0A4 THR 66 HG23 0.00 0.00 0.01 -0.04 1.22 1.19 1uw0A4 THR 67 H -0.01 0.04 -0.54 -0.55 8.28 7.22 1uw0A4 THR 67 HA -0.00 0.14 0.81 -0.75 4.39 4.58 1uw0A4 THR 67 HB -0.01 0.02 -0.08 -0.04 4.32 4.21 1uw0A4 THR 67 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 1uw0A4 LYS 68 H -0.01 0.16 0.12 -0.55 8.42 8.14 1uw0A4 LYS 68 HA -0.05 0.22 0.83 -0.75 4.32 4.57 1uw0A4 LYS 68 HB2 -0.05 0.01 -0.06 -0.04 1.87 1.73 1uw0A4 LYS 68 HB3 -0.02 0.12 -0.19 -0.04 1.79 1.65 1uw0A4 LYS 68 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.42 1uw0A4 LYS 68 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 1uw0A4 LYS 68 HD2 -0.03 0.00 -0.22 -0.04 1.69 1.41 1uw0A4 LYS 68 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.54 1uw0A4 LYS 68 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.89 1uw0A4 LYS 68 HE3 -0.00 -0.05 -0.09 -0.04 2.99 2.80 1uw0A4 LYS 69 H -0.14 0.27 0.10 -0.55 8.42 8.10 1uw0A4 LYS 69 HA -0.19 0.14 0.80 -0.75 4.32 4.31 1uw0A4 LYS 69 HB2 -0.23 0.03 -0.02 -0.04 1.87 1.61 1uw0A4 LYS 69 HB3 -0.58 -0.03 -0.08 -0.04 1.79 1.06 1uw0A4 LYS 69 HG2 0.19 -0.01 -0.08 -0.04 1.46 1.51 1uw0A4 LYS 69 HG3 -0.02 0.01 -0.59 -0.04 1.46 0.83 1uw0A4 LYS 69 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 1uw0A4 LYS 69 HD3 0.07 -0.01 -0.12 -0.04 1.68 1.57 1uw0A4 LYS 69 HE2 -0.08 0.02 -0.17 -0.04 2.99 2.71 1uw0A4 LYS 69 HE3 -0.05 -0.00 -0.14 -0.04 2.99 2.76 1uw0A4 ILE 70 H -0.79 0.09 0.01 -0.55 8.25 7.01 1uw0A4 ILE 70 HA -0.36 -0.03 0.31 -0.75 4.18 3.34 1uw0A4 ILE 70 HB -0.52 0.23 -0.10 -0.04 1.89 1.46 1uw0A4 ILE 70 HG12 -0.75 -0.00 -0.07 -0.04 1.49 0.62 1uw0A4 ILE 70 HG13 -1.45 -0.09 -0.25 -0.04 1.21 -0.63 1uw0A4 ILE 70 HG23 -0.28 -0.00 -0.14 -0.04 0.93 0.46 1uw0A4 ILE 70 HD13 -0.56 0.01 -0.16 -0.04 0.88 0.12 1uw0A4 GLU 71 H -0.08 0.09 0.01 -0.55 8.60 8.07 1uw0A4 GLU 71 HA -0.05 0.20 0.83 -0.75 4.29 4.52 1uw0A4 GLU 71 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 1uw0A4 GLU 71 HB3 -0.01 -0.02 -0.07 -0.04 1.99 1.85 1uw0A4 GLU 71 HG2 -0.07 -0.01 -0.62 -0.04 2.34 1.59 1uw0A4 GLU 71 HG3 -0.02 0.02 -0.17 -0.04 2.34 2.13 1uw0A4 ASP 72 H -0.00 0.16 0.08 -0.55 8.40 8.09 1uw0A4 ASP 72 HA -0.00 0.04 0.31 -0.75 4.63 4.22 1uw0A4 ASP 72 HB2 -0.01 0.20 -0.24 -0.04 2.71 2.63 1uw0A4 ASP 72 HB3 -0.03 -0.19 0.15 -0.04 2.70 2.58 1uw0A4 LEU 73 H -0.06 0.02 0.14 -0.55 8.37 7.93 1uw0A4 LEU 73 HA 0.02 0.25 0.77 -0.75 4.35 4.64 1uw0A4 LEU 73 HB2 -0.02 0.04 -0.05 -0.04 1.64 1.57 1uw0A4 LEU 73 HB3 -0.13 -0.09 0.16 -0.04 1.64 1.53 1uw0A4 LEU 73 HG -0.13 0.02 -0.26 -0.04 1.64 1.22 1uw0A4 LEU 73 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1uw0A4 LEU 73 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 1uw0A4 THR 74 H -0.25 0.05 0.15 -0.55 8.28 7.67 1uw0A4 THR 74 HA -1.32 0.05 0.38 -0.75 4.39 2.75 1uw0A4 THR 74 HB -0.22 0.09 -0.05 -0.04 4.32 4.09 1uw0A4 THR 74 HG23 -1.06 0.00 0.03 -0.04 1.22 0.15 1uw0A4 GLU 75 H -0.02 -0.08 -0.34 -0.55 8.60 7.61 1uw0A4 GLU 75 HA 0.11 -0.01 0.28 -0.75 4.29 3.92 1uw0A4 GLU 75 HB2 0.03 0.15 -0.03 -0.04 2.09 2.20 1uw0A4 GLU 75 HB3 0.06 0.00 -0.07 -0.04 1.99 1.94 1uw0A4 GLU 75 HG2 0.02 -0.09 -0.02 -0.04 2.34 2.22 1uw0A4 GLU 75 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.19 1uw0A4 LEU 76 H 0.17 0.22 -0.54 -0.55 8.37 7.67 1uw0A4 LEU 76 HA 0.17 0.10 0.63 -0.75 4.35 4.50 1uw0A4 LEU 76 HB2 0.23 0.07 -0.01 -0.04 1.64 1.89 1uw0A4 LEU 76 HB3 0.20 -0.02 -0.12 -0.04 1.64 1.66 1uw0A4 LEU 76 HG 0.07 0.09 -0.09 -0.04 1.64 1.67 1uw0A4 LEU 76 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1uw0A4 LEU 76 HD23 0.14 0.04 0.01 -0.04 0.89 1.04 1uw0A4 GLU 77 H 0.13 0.37 0.35 -0.55 8.60 8.91 1uw0A4 GLU 77 HA -0.08 0.11 0.75 -0.75 4.29 4.32 1uw0A4 GLU 77 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 1uw0A4 GLU 77 HB3 0.02 -0.01 0.22 -0.04 1.99 2.18 1uw0A4 GLU 77 HG2 -0.07 -0.03 -0.11 -0.04 2.34 2.09 1uw0A4 GLU 77 HG3 -0.15 -0.06 0.10 -0.04 2.34 2.19 1uw0A4 GLY 78 H -0.50 0.11 0.15 -0.55 8.43 7.65 1uw0A4 GLY 78 HA2 -0.02 0.37 0.96 -0.51 4.01 4.81 1uw0A4 GLY 78 HA3 -0.12 0.03 0.43 -0.51 4.01 3.83 1uw0A4 TRP 79 H 0.05 0.30 -0.12 -0.55 7.97 7.65 1uw0A4 TRP 79 HA 0.06 0.00 0.27 -0.75 4.62 4.20 1uw0A4 TRP 79 HB2 0.05 -0.02 -0.03 -0.04 3.23 3.19 1uw0A4 TRP 79 HB3 0.04 0.05 0.00 -0.04 3.23 3.29 1uw0A4 TRP 79 HD1 0.04 0.13 0.00 -0.04 7.22 7.35 1uw0A4 TRP 79 HE1 0.03 0.64 0.24 -0.04 10.20 11.07 1uw0A4 TRP 79 HE3 0.04 -0.02 -0.59 -0.04 7.59 6.98 1uw0A4 TRP 79 HZ2 0.03 0.07 0.02 -0.04 7.44 7.52 1uw0A4 TRP 79 HZ3 0.03 0.02 -0.04 -0.04 7.13 7.10 1uw0A4 TRP 79 HH2 0.02 0.02 -0.00 -0.04 7.19 7.18 1uw0A4 GLU 80 H -1.49 -0.01 -0.39 -0.55 8.60 6.16 1uw0A4 GLU 80 HA -0.29 0.04 0.33 -0.75 4.29 3.62 1uw0A4 GLU 80 HB2 -1.47 -0.03 0.10 -0.04 2.09 0.65 1uw0A4 GLU 80 HB3 -0.50 0.03 -0.02 -0.04 1.99 1.45 1uw0A4 GLU 80 HG2 -0.30 -0.00 0.09 -0.04 2.34 2.08 1uw0A4 GLU 80 HG3 -0.36 0.01 0.02 -0.04 2.34 1.98 1uw0A4 GLU 81 H -0.14 0.47 -0.36 -0.55 8.60 8.01 1uw0A4 GLU 81 HA -0.01 0.18 0.85 -0.75 4.29 4.56 1uw0A4 GLU 81 HB2 -0.06 0.04 0.12 -0.04 2.09 2.16 1uw0A4 GLU 81 HB3 -0.01 -0.04 0.22 -0.04 1.99 2.11 1uw0A4 GLU 81 HG2 -0.05 0.07 -0.03 -0.04 2.34 2.29 1uw0A4 GLU 81 HG3 -0.12 -0.08 -0.19 -0.04 2.34 1.91 1uw0A4 LEU 82 H 0.13 0.52 -0.21 -0.55 8.37 8.27 1uw0A4 LEU 82 HA 0.16 0.14 0.83 -0.75 4.35 4.73 1uw0A4 LEU 82 HB2 0.29 0.11 0.06 -0.04 1.64 2.06 1uw0A4 LEU 82 HB3 0.51 -0.19 0.10 -0.04 1.64 2.03 1uw0A4 LEU 82 HG 0.14 0.18 -0.21 -0.04 1.64 1.71 1uw0A4 LEU 82 HD13 0.04 -0.02 -0.31 -0.04 0.93 0.59 1uw0A4 LEU 82 HD23 0.18 -0.02 -0.18 -0.04 0.89 0.83 1uw0A4 GLU 83 H 0.07 0.04 0.12 -0.55 8.60 8.29 1uw0A4 GLU 83 HA 0.04 0.28 0.78 -0.75 4.29 4.63 1uw0A4 GLU 83 HB2 -0.12 -0.05 0.13 -0.04 2.09 2.01 1uw0A4 GLU 83 HB3 -0.03 -0.15 0.11 -0.04 1.99 1.88 1uw0A4 GLU 83 HG2 -0.02 0.09 0.01 -0.04 2.34 2.39 1uw0A4 GLU 83 HG3 -0.04 0.04 -0.12 -0.04 2.34 2.18 1uw0A4 ASP 84 H 0.03 0.21 0.18 -0.55 8.40 8.27 1uw0A4 ASP 84 HA 0.07 0.17 0.53 -0.75 4.63 4.64 1uw0A4 ASP 84 HB2 0.04 0.07 0.14 -0.04 2.71 2.92 1uw0A4 ASP 84 HB3 0.02 0.01 0.08 -0.04 2.70 2.76 1uw0A4 ASN 85 H 0.00 0.09 0.04 -0.55 8.53 8.11 1uw0A4 ASN 85 HA 0.01 0.15 0.45 -0.75 4.76 4.62 1uw0A4 ASN 85 HB2 -0.01 0.04 0.11 -0.04 2.88 2.99 1uw0A4 ASN 85 HB3 -0.02 -0.05 0.09 -0.04 2.79 2.77 1uw0A4 ASN 85 HD21 -0.03 -0.03 -0.15 -0.04 7.03 6.77 1uw0A4 ASN 85 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.68 1uw0A4 GLU 86 H -0.04 0.00 -0.25 -0.55 8.60 7.77 1uw0A4 GLU 86 HA -0.02 0.14 0.42 -0.75 4.29 4.07 1uw0A4 GLU 86 HB2 -0.24 -0.05 0.08 -0.04 2.09 1.83 1uw0A4 GLU 86 HB3 -0.37 0.03 -0.05 -0.04 1.99 1.56 1uw0A4 GLU 86 HG2 -1.10 -0.00 -0.06 -0.04 2.34 1.13 1uw0A4 GLU 86 HG3 -0.14 0.04 0.02 -0.04 2.34 2.21 1uw0A4 LYS 87 H 0.10 0.28 -0.37 -0.55 8.42 7.87 1uw0A4 LYS 87 HA 0.23 -0.00 0.34 -0.75 4.32 4.14 1uw0A4 LYS 87 HB2 0.20 0.15 0.13 -0.04 1.87 2.31 1uw0A4 LYS 87 HB3 0.10 0.06 0.15 -0.04 1.79 2.06 1uw0A4 LYS 87 HG2 0.07 -0.07 -0.13 -0.04 1.46 1.30 1uw0A4 LYS 87 HG3 0.18 -0.03 -0.01 -0.04 1.46 1.56 1uw0A4 LYS 87 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.50 1uw0A4 LYS 87 HD3 0.11 0.06 -0.07 -0.04 1.68 1.75 1uw0A4 LYS 87 HE2 0.02 0.05 -0.17 -0.04 2.99 2.84 1uw0A4 LYS 87 HE3 -0.06 -0.05 -0.09 -0.04 2.99 2.75 1uw0A4 GLU 88 H 0.05 0.44 -0.35 -0.55 8.60 8.20 1uw0A4 GLU 88 HA 0.02 -0.02 0.35 -0.75 4.29 3.90 1uw0A4 GLU 88 HB2 0.02 0.15 0.18 -0.04 2.09 2.40 1uw0A4 GLU 88 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 1uw0A4 GLU 88 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1uw0A4 GLU 88 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1uw0A4 GLN 89 H 0.06 0.33 -0.43 -0.55 8.47 7.88 1uw0A4 GLN 89 HA 0.04 0.02 0.37 -0.75 4.36 4.04 1uw0A4 GLN 89 HB2 0.06 0.05 0.17 -0.04 2.15 2.39 1uw0A4 GLN 89 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 1uw0A4 GLN 89 HG2 0.06 -0.04 0.01 -0.04 2.40 2.40 1uw0A4 GLN 89 HG3 0.04 0.00 0.07 -0.04 2.39 2.46 1uw0A4 GLN 89 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 1uw0A4 GLN 89 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 1uw0A4 ILE 90 H 0.08 0.36 -0.25 -0.55 8.25 7.89 1uw0A4 ILE 90 HA -0.07 0.01 0.42 -0.75 4.18 3.80 1uw0A4 ILE 90 HB 0.08 0.14 0.12 -0.04 1.89 2.20 1uw0A4 ILE 90 HG12 0.05 -0.02 -0.03 -0.04 1.49 1.45 1uw0A4 ILE 90 HG13 0.10 -0.03 0.02 -0.04 1.21 1.25 1uw0A4 ILE 90 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.94 1uw0A4 ILE 90 HD13 0.11 -0.00 -0.04 -0.04 0.88 0.90 1uw0A4 THR 91 H 0.03 0.37 -0.17 -0.55 8.28 7.97 1uw0A4 THR 91 HA 0.01 -0.02 0.35 -0.75 4.39 3.98 1uw0A4 THR 91 HB 0.00 0.18 0.14 -0.04 4.32 4.60 1uw0A4 THR 91 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 1uw0A4 GLN 92 H 0.01 0.46 -0.29 -0.55 8.47 8.11 1uw0A4 GLN 92 HA -0.03 0.00 0.37 -0.75 4.36 3.95 1uw0A4 GLN 92 HB2 0.03 0.22 0.18 -0.04 2.15 2.54 1uw0A4 GLN 92 HB3 -0.03 -0.02 -0.00 -0.04 2.02 1.93 1uw0A4 GLN 92 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.35 1uw0A4 GLN 92 HG3 0.00 0.07 0.01 -0.04 2.39 2.44 1uw0A4 GLN 92 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1uw0A4 GLN 92 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.62 1uw0A4 HIS 93 H 0.00 0.36 -0.24 -0.55 8.41 7.98 1uw0A4 HIS 93 HA -0.31 0.02 0.39 -0.75 4.63 3.98 1uw0A4 HIS 93 HB2 -0.70 0.18 0.23 -0.04 3.26 2.94 1uw0A4 HIS 93 HB3 -2.07 0.01 0.00 -0.04 3.20 1.10 1uw0A4 HIS 93 HD2 -0.15 0.10 0.02 -0.04 6.97 6.89 1uw0A4 HIS 93 HE1 -0.00 -0.14 -0.34 -0.04 7.75 7.22 1uw0A4 ILE 94 H -0.14 0.38 -0.10 -0.55 8.25 7.84 1uw0A4 ILE 94 HA 0.14 0.06 0.41 -0.75 4.18 4.04 1uw0A4 ILE 94 HB 0.04 0.06 0.11 -0.04 1.89 2.06 1uw0A4 ILE 94 HG12 0.35 0.06 -0.04 -0.04 1.49 1.82 1uw0A4 ILE 94 HG13 0.32 -0.04 0.01 -0.04 1.21 1.46 1uw0A4 ILE 94 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.88 1uw0A4 ILE 94 HD13 0.16 -0.03 -0.21 -0.04 0.88 0.76 1uw0A4 ALA 95 H -0.04 0.60 -0.17 -0.55 8.40 8.25 1uw0A4 ALA 95 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 1uw0A4 ALA 95 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 1uw0A4 ASP 96 H -0.09 0.57 -0.15 -0.55 8.40 8.19 1uw0A4 ASP 96 HA -0.05 0.12 0.49 -0.75 4.63 4.43 1uw0A4 ASP 96 HB2 -0.12 -0.04 0.12 -0.04 2.71 2.62 1uw0A4 ASP 96 HB3 -0.18 0.04 0.15 -0.04 2.70 2.67 1uw0A4 LEU 97 H -0.06 0.57 -0.11 -0.55 8.37 8.22 1uw0A4 LEU 97 HA 0.01 -0.00 0.38 -0.75 4.35 3.97 1uw0A4 LEU 97 HB2 0.09 -0.04 0.07 -0.04 1.64 1.71 1uw0A4 LEU 97 HB3 0.11 -0.01 0.14 -0.04 1.64 1.84 1uw0A4 LEU 97 HG 0.06 0.03 -0.17 -0.04 1.64 1.52 1uw0A4 LEU 97 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 1uw0A4 LEU 97 HD23 0.21 -0.03 -0.04 -0.04 0.89 1.00 1uw0A4 SER 98 H 0.01 0.74 -0.10 -0.55 8.46 8.56 1uw0A4 SER 98 HA 0.01 -0.02 0.42 -0.75 4.49 4.14 1uw0A4 SER 98 HB2 0.00 0.10 0.21 -0.04 3.95 4.22 1uw0A4 SER 98 HB3 0.00 -0.09 0.00 -0.04 3.93 3.80 1uw0A4 SER 99 H -0.01 0.52 -0.11 -0.55 8.46 8.31 1uw0A4 SER 99 HA -0.01 0.06 0.89 -0.75 4.49 4.68 1uw0A4 SER 99 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 1uw0A4 SER 99 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.86 1uw0A4 LYS 100 H -0.01 0.01 0.05 -0.55 8.42 7.92 1uw0A4 LYS 100 HA -0.02 0.18 0.78 -0.75 4.32 4.50 1uw0A4 LYS 100 HB2 -0.01 0.23 -0.23 -0.04 1.87 1.81 1uw0A4 LYS 100 HB3 -0.01 -0.22 0.06 -0.04 1.79 1.57 1uw0A4 LYS 100 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.32 1uw0A4 LYS 100 HG3 -0.03 0.20 0.04 -0.04 1.46 1.63 1uw0A4 LYS 100 HD2 -0.02 0.06 -0.06 -0.04 1.69 1.63 1uw0A4 LYS 100 HD3 -0.01 -0.11 -0.07 -0.04 1.68 1.44 1uw0A4 LYS 100 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1uw0A4 LYS 100 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.83 1uw0A4 ALA 101 H -0.01 0.13 0.14 -0.55 8.40 8.12 1uw0A4 ALA 101 HA -0.00 -0.04 0.39 -0.75 4.34 3.93 1uw0A4 ALA 101 HB3 -0.01 0.07 0.03 -0.04 1.41 1.46 1uw0A4 ALA 102 H -0.01 0.07 -0.11 -0.55 8.40 7.81 1uw0A4 ALA 102 HA -0.01 0.21 0.73 -0.75 4.34 4.52 1uw0A4 ALA 102 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.32 1uw0A4 GLY 103 H -0.00 0.02 -0.09 -0.55 8.43 7.81 1uw0A4 GLY 103 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.74 1uw0A4 GLY 103 HA3 -0.00 0.24 0.86 -0.51 4.01 4.60 1uw0A4 THR 104 H -0.00 -0.01 0.10 -0.55 8.28 7.82 1uw0A4 THR 104 HA -0.00 0.00 0.38 -0.75 4.39 4.02 1uw0A4 THR 104 HB -0.00 0.21 -0.05 -0.04 4.32 4.44 1uw0A4 THR 104 HG23 -0.00 0.01 0.05 -0.04 1.22 1.23 1uw0A4 PRO 105 HA 0.00 0.14 0.36 -0.51 4.44 4.43 1uw0A4 PRO 105 HB2 0.00 -0.04 -0.02 -0.04 2.28 2.18 1uw0A4 PRO 105 HB3 0.00 0.05 0.03 -0.04 2.02 2.05 1uw0A4 PRO 105 HG2 0.00 0.05 -0.09 -0.04 2.03 1.95 1uw0A4 PRO 105 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 1uw0A4 PRO 105 HD2 -0.00 0.08 0.14 -0.04 3.68 3.86 1uw0A4 PRO 105 HD3 -0.00 0.01 0.04 -0.04 3.65 3.66 1uw0A4 LYS 106 H 0.00 0.06 0.10 -0.55 8.42 8.02 1uw0A4 LYS 106 HA 0.00 0.22 0.86 -0.75 4.32 4.65 1uw0A4 LYS 106 HB2 0.00 -0.04 0.12 -0.04 1.87 1.90 1uw0A4 LYS 106 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1uw0A4 LYS 106 HG2 -0.00 0.08 0.03 -0.04 1.46 1.53 1uw0A4 LYS 106 HG3 0.00 0.07 -0.17 -0.04 1.46 1.32 1uw0A4 LYS 106 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1uw0A4 LYS 106 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1uw0A4 LYS 106 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 1uw0A4 LYS 106 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1uw0A4 LYS 107 H 0.00 0.15 0.21 -0.55 8.42 8.23 1uw0A4 LYS 107 HA 0.00 0.20 0.84 -0.75 4.32 4.61 1uw0A4 LYS 107 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 1uw0A4 LYS 107 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 1uw0A4 LYS 107 HG2 0.00 0.04 -0.00 -0.04 1.46 1.45 1uw0A4 LYS 107 HG3 0.00 0.03 -0.53 -0.04 1.46 0.91 1uw0A4 LYS 107 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1uw0A4 LYS 107 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1uw0A4 LYS 107 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1uw0A4 LYS 107 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.89 1uw0A4 LYS 108 H 0.00 0.20 0.03 -0.55 8.42 8.10 1uw0A4 LYS 108 HA 0.00 0.20 0.92 -0.75 4.32 4.69 1uw0A4 LYS 108 HB2 0.00 -0.03 -0.10 -0.04 1.87 1.70 1uw0A4 LYS 108 HB3 0.00 0.00 0.21 -0.04 1.79 1.96 1uw0A4 LYS 108 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 1uw0A4 LYS 108 HG3 0.00 0.05 0.06 -0.04 1.46 1.53 1uw0A4 LYS 108 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 1uw0A4 LYS 108 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1uw0A4 LYS 108 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1uw0A4 LYS 108 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1uw0A4 ALA 109 H 0.00 0.21 0.04 -0.55 8.40 8.10 1uw0A4 ALA 109 HA 0.00 0.21 0.88 -0.75 4.34 4.68 1uw0A4 ALA 109 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 1uw0A4 VAL 110 H 0.00 0.17 0.13 -0.55 8.24 7.99 1uw0A4 VAL 110 HA 0.00 0.18 0.90 -0.75 4.13 4.45 1uw0A4 VAL 110 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 1uw0A4 VAL 110 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 1uw0A4 VAL 110 HG23 0.00 0.00 -0.13 -0.04 0.95 0.79 1uw0A4 VAL 111 H 0.00 0.25 0.15 -0.55 8.24 8.09 1uw0A4 VAL 111 HA 0.00 0.17 0.88 -0.75 4.13 4.43 1uw0A4 VAL 111 HB 0.00 0.00 0.01 -0.04 2.12 2.09 1uw0A4 VAL 111 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 1uw0A4 VAL 111 HG23 0.00 0.04 -0.31 -0.04 0.95 0.65 1uw0A4 GLN 112 H 0.00 0.19 0.10 -0.55 8.47 8.21 1uw0A4 GLN 112 HA 0.00 0.17 0.91 -0.75 4.36 4.69 1uw0A4 GLN 112 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 1uw0A4 GLN 112 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 1uw0A4 GLN 112 HG2 0.00 0.06 -0.01 -0.04 2.40 2.41 1uw0A4 GLN 112 HG3 0.00 -0.03 -0.19 -0.04 2.39 2.13 1uw0A4 GLN 112 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1uw0A4 GLN 112 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 1uw0A4 ALA 113 H 0.00 0.22 0.13 -0.55 8.40 8.21 1uw0A4 ALA 113 HA 0.00 0.17 0.89 -0.75 4.34 4.65 1uw0A4 ALA 113 HB3 0.00 0.00 -0.05 -0.04 1.41 1.33 1uw0A4 LYS 114 H 0.00 0.18 0.11 -0.55 8.42 8.16 1uw0A4 LYS 114 HA 0.00 0.16 0.89 -0.75 4.32 4.62 1uw0A4 LYS 114 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1uw0A4 LYS 114 HB3 0.00 0.03 -0.02 -0.04 1.79 1.76 1uw0A4 LYS 114 HG2 0.00 0.03 -0.06 -0.04 1.46 1.40 1uw0A4 LYS 114 HG3 0.00 -0.05 -0.39 -0.04 1.46 0.98 1uw0A4 LYS 114 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1uw0A4 LYS 114 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 1uw0A4 LYS 114 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1uw0A4 LYS 114 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1uw0A4 LEU 115 H 0.00 0.21 0.13 -0.55 8.37 8.17 1uw0A4 LEU 115 HA 0.00 0.18 0.87 -0.75 4.35 4.65 1uw0A4 LEU 115 HB2 0.00 -0.02 -0.12 -0.04 1.64 1.46 1uw0A4 LEU 115 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 1uw0A4 LEU 115 HG 0.00 0.07 -0.09 -0.04 1.64 1.57 1uw0A4 LEU 115 HD13 0.00 0.01 -0.03 -0.04 0.93 0.86 1uw0A4 LEU 115 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1uw0A4 THR 116 H 0.00 0.24 0.04 -0.55 8.28 8.01 1uw0A4 THR 116 HA 0.00 0.12 0.87 -0.75 4.39 4.63 1uw0A4 THR 116 HB 0.00 0.01 0.17 -0.04 4.32 4.46 1uw0A4 THR 116 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1uw0A4 THR 117 H 0.00 0.11 -0.04 -0.55 8.28 7.80 1uw0A4 THR 117 HA 0.00 0.05 0.18 -0.75 4.39 3.86 1uw0A4 THR 117 HB 0.00 0.15 0.07 -0.04 4.32 4.50 1uw0A4 THR 117 HG23 0.00 0.00 0.02 -0.04 1.22 1.21