============================================================================= 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 -4.434 -4.524 -4.821 -99.200 -91.000 TYR 10 0.840 3.992 0.786 7.751 -99.200 -91.000 PHE 40 1.000 3.248 -22.778 -17.154 -99.200 -91.000 TRP 50 1.040 6.359 -5.855 -1.628 -99.200 -91.000 TRP6 50 1.020 4.611 -6.551 -0.140 -99.200 -91.000 TYR 51 0.840 0.424 -2.554 -6.556 -99.200 -91.000 HIS 52 0.900 5.734 3.630 -3.864 -99.200 -91.000 PHE 57 1.000 -5.710 4.575 -2.575 -99.200 -91.000 TRP 79 1.040 -7.230 -4.430 7.534 -99.200 -91.000 TRP6 79 1.020 -8.143 -4.432 9.749 -99.200 -91.000 HIS 93 0.900 -3.545 7.707 -0.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uw0A16 MET 1 HA -0.02 -0.09 0.19 -0.75 4.52 3.85 1uw0A16 MET 1 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.15 1uw0A16 MET 1 HB3 -0.00 -0.03 0.14 -0.04 2.03 2.10 1uw0A16 MET 1 HG2 -0.01 0.03 -0.16 -0.04 2.63 2.45 1uw0A16 MET 1 HG3 -0.01 -0.02 -0.02 -0.04 2.56 2.47 1uw0A16 MET 1 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.00 1uw0A16 ALA 2 H -0.02 0.10 0.11 -0.55 8.40 8.04 1uw0A16 ALA 2 HA -0.01 0.14 0.78 -0.75 4.34 4.50 1uw0A16 ALA 2 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 1uw0A16 GLU 3 H -0.03 0.15 0.26 -0.55 8.60 8.43 1uw0A16 GLU 3 HA -0.02 0.20 0.91 -0.75 4.29 4.63 1uw0A16 GLU 3 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 1uw0A16 GLU 3 HB3 -0.02 0.03 0.03 -0.04 1.99 1.98 1uw0A16 GLU 3 HG2 -0.01 0.05 0.05 -0.04 2.34 2.38 1uw0A16 GLU 3 HG3 -0.01 -0.02 -0.30 -0.04 2.34 1.96 1uw0A16 GLN 4 H -0.03 0.17 0.19 -0.55 8.47 8.25 1uw0A16 GLN 4 HA -0.11 0.23 0.98 -0.75 4.36 4.70 1uw0A16 GLN 4 HB2 -0.03 0.02 -0.03 -0.04 2.15 2.06 1uw0A16 GLN 4 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1uw0A16 GLN 4 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 1uw0A16 GLN 4 HG3 -0.18 -0.02 -0.02 -0.04 2.39 2.12 1uw0A16 GLN 4 HE21 -0.20 -0.04 -0.05 -0.04 6.97 6.64 1uw0A16 GLN 4 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.55 1uw0A16 ARG 5 H -0.23 0.32 0.20 -0.55 8.46 8.20 1uw0A16 ARG 5 HA -0.02 0.13 0.89 -0.75 4.34 4.58 1uw0A16 ARG 5 HB2 -0.10 0.13 0.11 -0.04 1.90 2.00 1uw0A16 ARG 5 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.69 1uw0A16 ARG 5 HG2 -0.01 0.03 0.10 -0.04 1.67 1.75 1uw0A16 ARG 5 HG3 -0.04 0.01 -0.35 -0.04 1.67 1.24 1uw0A16 ARG 5 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1uw0A16 ARG 5 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.09 1uw0A16 PHE 6 H 0.12 0.18 0.20 -0.55 8.34 8.29 1uw0A16 PHE 6 HA -0.06 0.35 1.14 -0.75 4.62 5.29 1uw0A16 PHE 6 HB2 -0.03 -0.07 0.10 -0.04 3.15 3.11 1uw0A16 PHE 6 HB3 -0.02 -0.02 -0.03 -0.04 3.06 2.94 1uw0A16 PHE 6 HD2 -0.13 -0.01 -0.11 -0.04 7.28 7.00 1uw0A16 PHE 6 HE2 -0.61 0.03 -0.15 -0.04 7.38 6.61 1uw0A16 PHE 6 HZ -0.46 0.05 -0.10 -0.04 7.32 6.78 1uw0A16 CYS 7 H 0.24 0.83 0.46 -0.55 8.50 9.48 1uw0A16 CYS 7 HA 0.15 0.01 1.05 -0.75 4.58 5.05 1uw0A16 CYS 7 HB2 0.15 -0.08 0.11 -0.04 2.97 3.11 1uw0A16 CYS 7 HB3 0.14 0.13 0.13 -0.04 2.97 3.34 1uw0A16 VAL 8 H 0.13 0.52 0.01 -0.55 8.24 8.36 1uw0A16 VAL 8 HA 0.13 0.20 0.93 -0.75 4.13 4.64 1uw0A16 VAL 8 HB 0.12 -0.25 -0.16 -0.04 2.12 1.78 1uw0A16 VAL 8 HG13 0.02 0.03 -0.23 -0.04 0.97 0.74 1uw0A16 VAL 8 HG23 0.18 -0.00 -0.29 -0.04 0.95 0.79 1uw0A16 ASP 9 H 0.04 0.78 0.37 -0.55 8.40 9.04 1uw0A16 ASP 9 HA -0.02 0.12 0.84 -0.75 4.63 4.81 1uw0A16 ASP 9 HB2 0.23 -0.05 -0.28 -0.04 2.71 2.57 1uw0A16 ASP 9 HB3 -0.60 0.02 -0.12 -0.04 2.70 1.95 1uw0A16 TYR 10 H 0.00 0.15 0.13 -0.55 8.29 8.02 1uw0A16 TYR 10 HA -0.12 0.07 0.84 -0.75 4.56 4.59 1uw0A16 TYR 10 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.00 1uw0A16 TYR 10 HB3 -0.08 0.09 -0.10 -0.04 2.98 2.85 1uw0A16 TYR 10 HD2 -0.04 0.00 -0.12 -0.04 7.15 6.96 1uw0A16 TYR 10 HE2 -0.01 -0.07 -0.06 -0.04 6.85 6.68 1uw0A16 ALA 11 H 0.16 0.24 0.13 -0.55 8.40 8.38 1uw0A16 ALA 11 HA -0.20 0.12 0.60 -0.75 4.34 4.09 1uw0A16 ALA 11 HB3 -0.08 -0.01 0.03 -0.04 1.41 1.32 1uw0A16 LYS 12 H -0.08 0.12 0.06 -0.55 8.42 7.96 1uw0A16 LYS 12 HA -0.04 0.15 0.86 -0.75 4.32 4.54 1uw0A16 LYS 12 HB2 -0.04 0.04 -0.24 -0.04 1.87 1.59 1uw0A16 LYS 12 HB3 -0.03 -0.03 0.10 -0.04 1.79 1.78 1uw0A16 LYS 12 HG2 -0.03 -0.00 -0.03 -0.04 1.46 1.35 1uw0A16 LYS 12 HG3 -0.05 0.01 -0.00 -0.04 1.46 1.38 1uw0A16 LYS 12 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1uw0A16 LYS 12 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1uw0A16 LYS 12 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1uw0A16 LYS 12 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1uw0A16 ARG 13 H -0.03 0.14 0.09 -0.55 8.46 8.10 1uw0A16 ARG 13 HA -0.01 0.16 0.89 -0.75 4.34 4.63 1uw0A16 ARG 13 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.02 1uw0A16 ARG 13 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 1uw0A16 ARG 13 HG2 -0.02 -0.12 -0.64 -0.04 1.67 0.86 1uw0A16 ARG 13 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.57 1uw0A16 ARG 13 HD2 -0.01 -0.02 0.11 -0.04 3.22 3.26 1uw0A16 ARG 13 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 1uw0A16 GLY 14 H -0.01 0.13 -0.03 -0.55 8.43 7.97 1uw0A16 GLY 14 HA2 0.02 0.19 0.67 -0.51 4.01 4.38 1uw0A16 GLY 14 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 1uw0A16 THR 15 H 0.02 0.20 0.17 -0.55 8.28 8.12 1uw0A16 THR 15 HA 0.02 0.25 0.87 -0.75 4.39 4.77 1uw0A16 THR 15 HB 0.03 0.11 0.12 -0.04 4.32 4.53 1uw0A16 THR 15 HG23 0.01 -0.05 -0.17 -0.04 1.22 0.97 1uw0A16 ALA 16 H 0.04 0.27 0.25 -0.55 8.40 8.42 1uw0A16 ALA 16 HA 0.04 0.10 0.59 -0.75 4.34 4.32 1uw0A16 ALA 16 HB3 0.10 0.01 -0.23 -0.04 1.41 1.25 1uw0A16 GLY 17 H 0.03 0.15 0.15 -0.55 8.43 8.21 1uw0A16 GLY 17 HA2 0.01 0.02 0.41 -0.51 4.01 3.95 1uw0A16 GLY 17 HA3 0.04 0.15 0.78 -0.51 4.01 4.46 1uw0A16 CYS 18 H 0.02 0.18 0.02 -0.55 8.50 8.18 1uw0A16 CYS 18 HA -0.12 0.08 0.25 -0.75 4.58 4.03 1uw0A16 CYS 18 HB2 -0.23 0.07 -0.12 -0.04 2.97 2.66 1uw0A16 CYS 18 HB3 -0.39 -0.01 -0.21 -0.04 2.97 2.32 1uw0A16 LYS 19 H -0.41 0.42 0.22 -0.55 8.42 8.09 1uw0A16 LYS 19 HA -0.14 0.07 0.69 -0.75 4.32 4.18 1uw0A16 LYS 19 HB2 -0.19 -0.01 0.13 -0.04 1.87 1.76 1uw0A16 LYS 19 HB3 -0.29 0.04 -0.00 -0.04 1.79 1.50 1uw0A16 LYS 19 HG2 -0.06 0.03 -0.00 -0.04 1.46 1.38 1uw0A16 LYS 19 HG3 -0.07 -0.11 0.10 -0.04 1.46 1.34 1uw0A16 LYS 19 HD2 -0.07 0.03 0.01 -0.04 1.69 1.62 1uw0A16 LYS 19 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 1uw0A16 LYS 19 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1uw0A16 LYS 19 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1uw0A16 LYS 20 H -0.05 0.13 0.12 -0.55 8.42 8.06 1uw0A16 LYS 20 HA 0.05 0.03 0.31 -0.75 4.32 3.96 1uw0A16 LYS 20 HB2 0.27 0.08 -0.54 -0.04 1.87 1.64 1uw0A16 LYS 20 HB3 0.37 0.03 0.19 -0.04 1.79 2.34 1uw0A16 LYS 20 HG2 0.17 0.03 -0.04 -0.04 1.46 1.59 1uw0A16 LYS 20 HG3 0.09 0.02 0.04 -0.04 1.46 1.56 1uw0A16 LYS 20 HD2 0.02 -0.10 -0.01 -0.04 1.69 1.56 1uw0A16 LYS 20 HD3 0.13 0.01 -0.17 -0.04 1.68 1.61 1uw0A16 LYS 20 HE2 0.05 0.03 -0.05 -0.04 2.99 2.99 1uw0A16 LYS 20 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 1uw0A16 CYS 21 H -0.01 -0.07 -0.26 -0.55 8.50 7.61 1uw0A16 CYS 21 HA 0.09 0.19 0.43 -0.75 4.58 4.54 1uw0A16 CYS 21 HB2 -0.04 0.37 -0.73 -0.04 2.97 2.52 1uw0A16 CYS 21 HB3 -0.04 -0.10 -0.45 -0.04 2.97 2.34 1uw0A16 LYS 22 H 0.00 0.15 -0.03 -0.55 8.42 7.99 1uw0A16 LYS 22 HA 0.02 0.00 0.35 -0.75 4.32 3.94 1uw0A16 LYS 22 HB2 0.03 -0.08 -0.31 -0.04 1.87 1.47 1uw0A16 LYS 22 HB3 0.04 0.19 0.46 -0.04 1.79 2.44 1uw0A16 LYS 22 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1uw0A16 LYS 22 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 1uw0A16 LYS 22 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1uw0A16 LYS 22 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 1uw0A16 LYS 22 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1uw0A16 LYS 22 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1uw0A16 GLU 23 H 0.05 0.25 0.16 -0.55 8.60 8.52 1uw0A16 GLU 23 HA 0.06 0.11 0.38 -0.75 4.29 4.08 1uw0A16 GLU 23 HB2 0.12 0.17 -0.72 -0.04 2.09 1.62 1uw0A16 GLU 23 HB3 0.33 -0.05 -0.17 -0.04 1.99 2.05 1uw0A16 GLU 23 HG2 -0.05 -0.01 0.11 -0.04 2.34 2.35 1uw0A16 GLU 23 HG3 0.01 0.03 0.19 -0.04 2.34 2.54 1uw0A16 LYS 24 H 0.11 0.22 0.15 -0.55 8.42 8.35 1uw0A16 LYS 24 HA 0.08 0.13 0.86 -0.75 4.32 4.63 1uw0A16 LYS 24 HB2 0.06 0.00 0.03 -0.04 1.87 1.93 1uw0A16 LYS 24 HB3 0.05 0.04 -0.06 -0.04 1.79 1.78 1uw0A16 LYS 24 HG2 0.04 0.07 -0.31 -0.04 1.46 1.22 1uw0A16 LYS 24 HG3 0.04 -0.01 -0.16 -0.04 1.46 1.29 1uw0A16 LYS 24 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1uw0A16 LYS 24 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 1uw0A16 LYS 24 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 1uw0A16 LYS 24 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 1uw0A16 ILE 25 H 0.07 0.43 0.20 -0.55 8.25 8.40 1uw0A16 ILE 25 HA 0.23 0.15 0.85 -0.75 4.18 4.65 1uw0A16 ILE 25 HB 0.02 -0.12 0.16 -0.04 1.89 1.90 1uw0A16 ILE 25 HG12 -0.45 0.01 -0.24 -0.04 1.49 0.77 1uw0A16 ILE 25 HG13 -0.06 -0.06 -0.21 -0.04 1.21 0.84 1uw0A16 ILE 25 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.71 1uw0A16 ILE 25 HD13 -0.02 0.00 -0.28 -0.04 0.88 0.54 1uw0A16 VAL 26 H 0.08 0.23 0.14 -0.55 8.24 8.14 1uw0A16 VAL 26 HA 0.02 0.12 0.75 -0.75 4.13 4.27 1uw0A16 VAL 26 HB 0.03 0.03 -0.06 -0.04 2.12 2.08 1uw0A16 VAL 26 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 1uw0A16 VAL 26 HG23 0.04 -0.01 -0.40 -0.04 0.95 0.54 1uw0A16 LYS 27 H -0.00 0.09 0.03 -0.55 8.42 7.98 1uw0A16 LYS 27 HA -0.02 -0.08 0.12 -0.75 4.32 3.58 1uw0A16 LYS 27 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1uw0A16 LYS 27 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 1uw0A16 LYS 27 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 1uw0A16 LYS 27 HG3 -0.02 0.17 0.13 -0.04 1.46 1.70 1uw0A16 LYS 27 HD2 -0.02 -0.05 -0.16 -0.04 1.69 1.43 1uw0A16 LYS 27 HD3 -0.03 0.02 -0.47 -0.04 1.68 1.16 1uw0A16 LYS 27 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1uw0A16 LYS 27 HE3 -0.04 0.02 0.03 -0.04 2.99 2.96 1uw0A16 GLY 28 H -0.01 0.25 0.18 -0.55 8.43 8.31 1uw0A16 GLY 28 HA2 -0.00 0.19 0.82 -0.51 4.01 4.50 1uw0A16 GLY 28 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.81 1uw0A16 VAL 29 H 0.06 0.14 0.13 -0.55 8.24 8.02 1uw0A16 VAL 29 HA 0.12 0.15 1.00 -0.75 4.13 4.65 1uw0A16 VAL 29 HB 0.08 0.06 -0.12 -0.04 2.12 2.10 1uw0A16 VAL 29 HG13 0.07 0.00 0.05 -0.04 0.97 1.05 1uw0A16 VAL 29 HG23 0.18 0.02 0.05 -0.04 0.95 1.16 1uw0A16 CYS 30 H 0.13 0.11 0.17 -0.55 8.50 8.36 1uw0A16 CYS 30 HA -0.33 0.01 0.61 -0.75 4.58 4.12 1uw0A16 CYS 30 HB2 -0.28 -0.02 0.11 -0.04 2.97 2.74 1uw0A16 CYS 30 HB3 -0.14 -0.04 0.08 -0.04 2.97 2.82 1uw0A16 ARG 31 H -0.22 0.67 0.42 -0.55 8.46 8.77 1uw0A16 ARG 31 HA 0.04 0.21 0.81 -0.75 4.34 4.65 1uw0A16 ARG 31 HB2 0.07 -0.13 0.17 -0.04 1.90 1.97 1uw0A16 ARG 31 HB3 -0.10 -0.00 -0.22 -0.04 1.80 1.44 1uw0A16 ARG 31 HG2 -0.36 0.03 -0.05 -0.04 1.67 1.25 1uw0A16 ARG 31 HG3 -0.52 -0.06 -0.22 -0.04 1.67 0.83 1uw0A16 ARG 31 HD2 -1.06 -0.05 -0.17 -0.04 3.22 1.91 1uw0A16 ARG 31 HD3 -0.38 -0.00 -0.16 -0.04 3.22 2.63 1uw0A16 ILE 32 H 0.27 0.16 0.14 -0.55 8.25 8.28 1uw0A16 ILE 32 HA 0.27 0.19 1.07 -0.75 4.18 4.95 1uw0A16 ILE 32 HB 0.09 -0.02 0.03 -0.04 1.89 1.94 1uw0A16 ILE 32 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.32 1uw0A16 ILE 32 HG13 0.07 -0.14 -0.34 -0.04 1.21 0.76 1uw0A16 ILE 32 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.91 1uw0A16 ILE 32 HD13 -0.02 0.04 -0.09 -0.04 0.88 0.77 1uw0A16 GLY 33 H 0.40 0.66 0.34 -0.55 8.43 9.28 1uw0A16 GLY 33 HA2 -0.21 -0.04 0.25 -0.51 4.01 3.49 1uw0A16 GLY 33 HA3 -0.05 0.45 0.93 -0.51 4.01 4.84 1uw0A16 LYS 34 H -0.11 0.34 0.31 -0.55 8.42 8.41 1uw0A16 LYS 34 HA -0.52 0.30 1.17 -0.75 4.32 4.51 1uw0A16 LYS 34 HB2 -0.49 0.00 -0.07 -0.04 1.87 1.27 1uw0A16 LYS 34 HB3 -0.08 -0.08 0.17 -0.04 1.79 1.76 1uw0A16 LYS 34 HG2 -0.42 0.01 -0.23 -0.04 1.46 0.78 1uw0A16 LYS 34 HG3 -1.31 0.05 -0.00 -0.04 1.46 0.16 1uw0A16 LYS 34 HD2 -0.71 -0.02 -0.08 -0.04 1.69 0.84 1uw0A16 LYS 34 HD3 -0.41 0.01 -0.08 -0.04 1.68 1.15 1uw0A16 LYS 34 HE2 0.07 -0.04 -0.08 -0.04 2.99 2.90 1uw0A16 LYS 34 HE3 -0.15 0.03 -0.10 -0.04 2.99 2.73 1uw0A16 VAL 35 H -0.27 0.65 0.32 -0.55 8.24 8.40 1uw0A16 VAL 35 HA -0.15 0.34 0.86 -0.75 4.13 4.42 1uw0A16 VAL 35 HB -0.11 -0.04 0.19 -0.04 2.12 2.11 1uw0A16 VAL 35 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.69 1uw0A16 VAL 35 HG23 -0.11 -0.00 -0.16 -0.04 0.95 0.64 1uw0A16 VAL 36 H -0.12 0.52 0.34 -0.55 8.24 8.43 1uw0A16 VAL 36 HA -0.09 0.27 1.03 -0.75 4.13 4.58 1uw0A16 VAL 36 HB -0.08 -0.07 0.16 -0.04 2.12 2.09 1uw0A16 VAL 36 HG13 -0.05 0.05 -0.06 -0.04 0.97 0.87 1uw0A16 VAL 36 HG23 -0.13 -0.02 -0.23 -0.04 0.95 0.53 1uw0A16 PRO 37 HA -0.03 0.23 0.68 -0.51 4.44 4.82 1uw0A16 PRO 37 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.32 1uw0A16 PRO 37 HB3 -0.02 0.01 0.15 -0.04 2.02 2.12 1uw0A16 PRO 37 HG2 -0.02 -0.01 0.16 -0.04 2.03 2.11 1uw0A16 PRO 37 HG3 -0.03 -0.03 0.16 -0.04 2.03 2.09 1uw0A16 PRO 37 HD2 -0.05 0.12 0.39 -0.04 3.68 4.10 1uw0A16 PRO 37 HD3 -0.06 0.19 0.20 -0.04 3.65 3.94 1uw0A16 ASN 38 H 0.00 0.23 0.16 -0.55 8.53 8.38 1uw0A16 ASN 38 HA 0.00 0.30 0.76 -0.75 4.76 5.07 1uw0A16 ASN 38 HB2 -0.01 -0.04 -0.02 -0.04 2.88 2.76 1uw0A16 ASN 38 HB3 0.04 -0.13 -0.04 -0.04 2.79 2.62 1uw0A16 ASN 38 HD21 -0.03 -0.07 -0.12 -0.04 7.03 6.77 1uw0A16 ASN 38 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.61 1uw0A16 PRO 39 HA 0.03 0.10 0.36 -0.51 4.44 4.42 1uw0A16 PRO 39 HB2 0.03 -0.02 0.21 -0.04 2.28 2.46 1uw0A16 PRO 39 HB3 0.02 0.10 0.10 -0.04 2.02 2.19 1uw0A16 PRO 39 HG2 0.05 -0.04 0.10 -0.04 2.03 2.11 1uw0A16 PRO 39 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1uw0A16 PRO 39 HD2 0.03 0.00 0.13 -0.04 3.68 3.81 1uw0A16 PRO 39 HD3 0.01 0.40 0.19 -0.04 3.65 4.22 1uw0A16 PHE 40 H 0.13 0.54 0.07 -0.55 8.34 8.52 1uw0A16 PHE 40 HA -0.01 0.12 0.64 -0.75 4.62 4.62 1uw0A16 PHE 40 HB2 -0.01 0.09 -0.36 -0.04 3.15 2.83 1uw0A16 PHE 40 HB3 -0.02 -0.08 -0.03 -0.04 3.06 2.89 1uw0A16 PHE 40 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.10 1uw0A16 PHE 40 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1uw0A16 PHE 40 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1uw0A16 SER 41 H 0.27 0.21 0.15 -0.55 8.46 8.55 1uw0A16 SER 41 HA 0.02 0.19 0.92 -0.75 4.49 4.86 1uw0A16 SER 41 HB2 0.37 0.07 -0.08 -0.04 3.95 4.28 1uw0A16 SER 41 HB3 0.20 0.09 -0.07 -0.04 3.93 4.11 1uw0A16 GLU 42 H 0.01 0.12 0.14 -0.55 8.60 8.33 1uw0A16 GLU 42 HA 0.01 0.26 0.74 -0.75 4.29 4.55 1uw0A16 GLU 42 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 1uw0A16 GLU 42 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 1uw0A16 GLU 42 HG2 -0.00 -0.11 0.03 -0.04 2.34 2.22 1uw0A16 GLU 42 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 1uw0A16 SER 43 H 0.02 -0.03 0.04 -0.55 8.46 7.94 1uw0A16 SER 43 HA 0.00 0.19 0.64 -0.75 4.49 4.57 1uw0A16 SER 43 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 1uw0A16 SER 43 HB3 0.01 0.05 0.06 -0.04 3.93 4.00 1uw0A16 GLY 44 H 0.03 -0.01 -0.17 -0.55 8.43 7.73 1uw0A16 GLY 44 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1uw0A16 GLY 44 HA3 0.00 0.24 0.78 -0.51 4.01 4.53 1uw0A16 GLY 45 H 0.01 0.27 -0.39 -0.55 8.43 7.77 1uw0A16 GLY 45 HA2 0.04 0.15 0.40 -0.51 4.01 4.09 1uw0A16 GLY 45 HA3 0.01 0.16 0.83 -0.51 4.01 4.50 1uw0A16 ASP 46 H -0.03 0.24 -0.04 -0.55 8.40 8.02 1uw0A16 ASP 46 HA -0.04 0.20 0.70 -0.75 4.63 4.74 1uw0A16 ASP 46 HB2 -0.04 -0.05 -0.07 -0.04 2.71 2.52 1uw0A16 ASP 46 HB3 -0.06 0.01 -0.14 -0.04 2.70 2.47 1uw0A16 MET 47 H -0.07 0.47 0.19 -0.55 8.47 8.51 1uw0A16 MET 47 HA -0.09 0.14 0.93 -0.75 4.52 4.75 1uw0A16 MET 47 HB2 -0.07 0.02 -0.02 -0.04 2.15 2.04 1uw0A16 MET 47 HB3 -0.08 0.01 0.11 -0.04 2.03 2.03 1uw0A16 MET 47 HG2 -0.09 -0.01 -0.10 -0.04 2.63 2.39 1uw0A16 MET 47 HG3 -0.08 0.00 0.07 -0.04 2.56 2.51 1uw0A16 MET 47 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.98 1uw0A16 LYS 48 H -0.15 0.18 0.14 -0.55 8.42 8.03 1uw0A16 LYS 48 HA -0.24 0.49 0.98 -0.75 4.32 4.80 1uw0A16 LYS 48 HB2 -0.21 0.01 -0.19 -0.04 1.87 1.44 1uw0A16 LYS 48 HB3 -0.28 -0.02 0.10 -0.04 1.79 1.54 1uw0A16 LYS 48 HG2 -0.73 0.03 -0.25 -0.04 1.46 0.47 1uw0A16 LYS 48 HG3 -0.37 -0.01 -0.18 -0.04 1.46 0.86 1uw0A16 LYS 48 HD2 -0.48 -0.01 -0.11 -0.04 1.69 1.05 1uw0A16 LYS 48 HD3 -1.18 -0.03 -0.18 -0.04 1.68 0.25 1uw0A16 LYS 48 HE2 -0.13 -0.01 -0.12 -0.04 2.99 2.69 1uw0A16 LYS 48 HE3 -0.15 0.02 -0.11 -0.04 2.99 2.71 1uw0A16 GLU 49 H -0.19 0.30 0.29 -0.55 8.60 8.45 1uw0A16 GLU 49 HA -0.28 0.16 0.94 -0.75 4.29 4.36 1uw0A16 GLU 49 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 1uw0A16 GLU 49 HB3 -0.16 0.01 0.09 -0.04 1.99 1.89 1uw0A16 GLU 49 HG2 -0.11 -0.06 -0.39 -0.04 2.34 1.73 1uw0A16 GLU 49 HG3 -0.07 0.00 -0.05 -0.04 2.34 2.18 1uw0A16 TRP 50 H -0.06 0.09 0.14 -0.55 7.97 7.60 1uw0A16 TRP 50 HA 0.15 0.31 0.68 -0.75 4.62 5.01 1uw0A16 TRP 50 HB2 -0.07 -0.04 -0.01 -0.04 3.23 3.07 1uw0A16 TRP 50 HB3 -0.04 0.02 -0.03 -0.04 3.23 3.14 1uw0A16 TRP 50 HD1 -0.01 -0.01 -0.13 -0.04 7.22 7.03 1uw0A16 TRP 50 HE1 0.01 0.01 -0.13 -0.04 10.20 10.05 1uw0A16 TRP 50 HE3 0.09 0.15 -0.67 -0.04 7.59 7.12 1uw0A16 TRP 50 HZ2 0.02 0.01 -0.13 -0.04 7.44 7.30 1uw0A16 TRP 50 HZ3 0.05 -0.05 -0.27 -0.04 7.13 6.82 1uw0A16 TRP 50 HH2 0.03 -0.00 -0.15 -0.04 7.19 7.02 1uw0A16 TYR 51 H 0.50 0.12 0.27 -0.55 8.29 8.63 1uw0A16 TYR 51 HA 0.02 0.15 0.78 -0.75 4.56 4.75 1uw0A16 TYR 51 HB2 0.16 -0.08 0.13 -0.04 3.06 3.23 1uw0A16 TYR 51 HB3 0.07 0.04 0.10 -0.04 2.98 3.15 1uw0A16 TYR 51 HD2 0.13 0.07 -0.21 -0.04 7.15 7.09 1uw0A16 TYR 51 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.83 1uw0A16 HIS 52 H 0.23 0.18 0.08 -0.55 8.41 8.35 1uw0A16 HIS 52 HA 0.08 0.35 0.85 -0.75 4.63 5.16 1uw0A16 HIS 52 HB2 0.10 0.03 -0.05 -0.04 3.26 3.30 1uw0A16 HIS 52 HB3 0.08 -0.25 0.11 -0.04 3.20 3.10 1uw0A16 HIS 52 HD2 0.04 0.06 0.03 -0.04 6.97 7.05 1uw0A16 HIS 52 HE1 0.03 -0.06 -0.37 -0.04 7.75 7.29 1uw0A16 ILE 53 H 0.16 0.11 0.18 -0.55 8.25 8.15 1uw0A16 ILE 53 HA 0.07 0.25 0.77 -0.75 4.18 4.52 1uw0A16 ILE 53 HB -0.11 -0.10 0.22 -0.04 1.89 1.86 1uw0A16 ILE 53 HG12 0.00 0.08 -0.02 -0.04 1.49 1.51 1uw0A16 ILE 53 HG13 -0.11 0.01 0.00 -0.04 1.21 1.07 1uw0A16 ILE 53 HG23 -1.09 0.02 -0.04 -0.04 0.93 -0.22 1uw0A16 ILE 53 HD13 -0.07 0.02 -0.21 -0.04 0.88 0.58 1uw0A16 LYS 54 H 0.11 0.09 0.17 -0.55 8.42 8.23 1uw0A16 LYS 54 HA 0.43 0.21 0.55 -0.75 4.32 4.75 1uw0A16 LYS 54 HB2 0.16 -0.02 0.16 -0.04 1.87 2.12 1uw0A16 LYS 54 HB3 0.09 0.04 0.04 -0.04 1.79 1.93 1uw0A16 LYS 54 HG2 0.15 0.05 0.03 -0.04 1.46 1.65 1uw0A16 LYS 54 HG3 0.08 0.03 0.01 -0.04 1.46 1.54 1uw0A16 LYS 54 HD2 0.05 0.02 -0.06 -0.04 1.69 1.65 1uw0A16 LYS 54 HD3 0.10 -0.06 -0.08 -0.04 1.68 1.61 1uw0A16 LYS 54 HE2 0.02 0.04 -0.04 -0.04 2.99 2.98 1uw0A16 LYS 54 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1uw0A16 CYS 55 H 0.10 -0.01 -0.02 -0.55 8.50 8.03 1uw0A16 CYS 55 HA 0.09 0.17 0.35 -0.75 4.58 4.43 1uw0A16 CYS 55 HB2 -0.06 0.03 0.06 -0.04 2.97 2.96 1uw0A16 CYS 55 HB3 0.07 -0.16 0.02 -0.04 2.97 2.86 1uw0A16 MET 56 H 0.25 -0.10 -0.85 -0.55 8.47 7.23 1uw0A16 MET 56 HA 0.17 0.21 0.58 -0.75 4.52 4.73 1uw0A16 MET 56 HB2 0.27 -0.32 0.08 -0.04 2.15 2.13 1uw0A16 MET 56 HB3 0.19 0.11 0.06 -0.04 2.03 2.35 1uw0A16 MET 56 HG2 0.22 0.13 0.07 -0.04 2.63 3.01 1uw0A16 MET 56 HG3 0.19 -0.06 0.02 -0.04 2.56 2.67 1uw0A16 MET 56 HE3 -0.47 0.00 -0.09 -0.04 2.10 1.50 1uw0A16 PHE 57 H 0.45 0.43 -0.07 -0.55 8.34 8.59 1uw0A16 PHE 57 HA 0.06 0.03 0.38 -0.75 4.62 4.34 1uw0A16 PHE 57 HB2 0.43 0.17 0.25 -0.04 3.15 3.96 1uw0A16 PHE 57 HB3 0.03 0.01 0.02 -0.04 3.06 3.08 1uw0A16 PHE 57 HD2 0.07 0.11 0.11 -0.04 7.28 7.53 1uw0A16 PHE 57 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 1uw0A16 PHE 57 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1uw0A16 GLU 58 H 0.20 0.41 -0.55 -0.55 8.60 8.12 1uw0A16 GLU 58 HA 0.09 0.00 0.35 -0.75 4.29 3.98 1uw0A16 GLU 58 HB2 0.09 0.05 0.06 -0.04 2.09 2.25 1uw0A16 GLU 58 HB3 0.09 0.10 0.04 -0.04 1.99 2.19 1uw0A16 GLU 58 HG2 0.05 -0.01 -0.06 -0.04 2.34 2.28 1uw0A16 GLU 58 HG3 0.05 0.01 -0.08 -0.04 2.34 2.27 1uw0A16 LYS 59 H 0.08 0.34 -0.33 -0.55 8.42 7.96 1uw0A16 LYS 59 HA 0.04 0.03 0.37 -0.75 4.32 4.00 1uw0A16 LYS 59 HB2 0.07 0.06 0.11 -0.04 1.87 2.07 1uw0A16 LYS 59 HB3 0.05 0.07 0.05 -0.04 1.79 1.92 1uw0A16 LYS 59 HG2 0.04 -0.00 -0.14 -0.04 1.46 1.31 1uw0A16 LYS 59 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 1uw0A16 LYS 59 HD2 0.07 0.00 -0.31 -0.04 1.69 1.41 1uw0A16 LYS 59 HD3 0.07 0.03 -0.14 -0.04 1.68 1.60 1uw0A16 LYS 59 HE2 0.04 0.03 -0.08 -0.04 2.99 2.94 1uw0A16 LYS 59 HE3 0.04 -0.13 -0.13 -0.04 2.99 2.73 1uw0A16 LEU 60 H 0.00 0.29 -0.20 -0.55 8.37 7.92 1uw0A16 LEU 60 HA -0.01 0.01 0.35 -0.75 4.35 3.94 1uw0A16 LEU 60 HB2 -0.08 0.04 0.19 -0.04 1.64 1.75 1uw0A16 LEU 60 HB3 -0.04 0.03 0.00 -0.04 1.64 1.59 1uw0A16 LEU 60 HG -0.09 -0.00 0.02 -0.04 1.64 1.53 1uw0A16 LEU 60 HD13 -0.20 -0.03 -0.08 -0.04 0.93 0.57 1uw0A16 LEU 60 HD23 -0.30 -0.03 0.02 -0.04 0.89 0.54 1uw0A16 GLU 61 H 0.06 0.51 -0.22 -0.55 8.60 8.40 1uw0A16 GLU 61 HA 0.03 0.01 0.37 -0.75 4.29 3.95 1uw0A16 GLU 61 HB2 0.06 -0.00 0.12 -0.04 2.09 2.23 1uw0A16 GLU 61 HB3 0.04 0.12 0.09 -0.04 1.99 2.20 1uw0A16 GLU 61 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 1uw0A16 GLU 61 HG3 0.02 0.01 0.07 -0.04 2.34 2.39 1uw0A16 ARG 62 H 0.03 0.31 -0.52 -0.55 8.46 7.72 1uw0A16 ARG 62 HA 0.02 0.08 0.73 -0.75 4.34 4.41 1uw0A16 ARG 62 HB2 0.03 0.08 0.13 -0.04 1.90 2.09 1uw0A16 ARG 62 HB3 0.02 -0.11 0.20 -0.04 1.80 1.86 1uw0A16 ARG 62 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.59 1uw0A16 ARG 62 HG3 0.02 -0.02 -0.22 -0.04 1.67 1.42 1uw0A16 ARG 62 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 1uw0A16 ARG 62 HD3 0.03 0.09 -0.03 -0.04 3.22 3.27 1uw0A16 ALA 63 H 0.01 0.55 -0.38 -0.55 8.40 8.04 1uw0A16 ALA 63 HA 0.01 0.04 0.87 -0.75 4.34 4.51 1uw0A16 ALA 63 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1uw0A16 ARG 64 H 0.01 0.03 0.14 -0.55 8.46 8.08 1uw0A16 ARG 64 HA 0.01 0.05 0.42 -0.75 4.34 4.05 1uw0A16 ARG 64 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 1uw0A16 ARG 64 HB3 0.01 -0.15 0.04 -0.04 1.80 1.66 1uw0A16 ARG 64 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 1uw0A16 ARG 64 HG3 0.01 0.06 0.04 -0.04 1.67 1.74 1uw0A16 ARG 64 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 1uw0A16 ARG 64 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1uw0A16 ALA 65 H 0.01 0.04 0.19 -0.55 8.40 8.09 1uw0A16 ALA 65 HA 0.01 0.26 0.56 -0.75 4.34 4.42 1uw0A16 ALA 65 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1uw0A16 THR 66 H 0.00 -0.01 0.01 -0.55 8.28 7.74 1uw0A16 THR 66 HA 0.00 0.03 0.31 -0.75 4.39 3.98 1uw0A16 THR 66 HB 0.00 0.03 -0.05 -0.04 4.32 4.27 1uw0A16 THR 66 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 1uw0A16 THR 67 H 0.01 0.04 -0.66 -0.55 8.28 7.12 1uw0A16 THR 67 HA 0.01 0.10 0.78 -0.75 4.39 4.52 1uw0A16 THR 67 HB 0.01 0.03 0.02 -0.04 4.32 4.34 1uw0A16 THR 67 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.04 1uw0A16 LYS 68 H 0.01 0.14 0.12 -0.55 8.42 8.13 1uw0A16 LYS 68 HA -0.01 0.23 0.87 -0.75 4.32 4.66 1uw0A16 LYS 68 HB2 0.00 -0.06 0.06 -0.04 1.87 1.83 1uw0A16 LYS 68 HB3 0.00 -0.02 -0.07 -0.04 1.79 1.66 1uw0A16 LYS 68 HG2 0.00 0.22 -0.44 -0.04 1.46 1.20 1uw0A16 LYS 68 HG3 0.00 -0.05 -0.10 -0.04 1.46 1.28 1uw0A16 LYS 68 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 1uw0A16 LYS 68 HD3 0.00 0.08 0.01 -0.04 1.68 1.74 1uw0A16 LYS 68 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1uw0A16 LYS 68 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1uw0A16 LYS 69 H -0.04 0.30 0.13 -0.55 8.42 8.26 1uw0A16 LYS 69 HA 0.03 0.11 0.76 -0.75 4.32 4.46 1uw0A16 LYS 69 HB2 -0.03 0.04 -0.07 -0.04 1.87 1.77 1uw0A16 LYS 69 HB3 0.00 -0.03 -0.08 -0.04 1.79 1.64 1uw0A16 LYS 69 HG2 0.15 -0.07 -0.05 -0.04 1.46 1.45 1uw0A16 LYS 69 HG3 0.04 0.23 -0.30 -0.04 1.46 1.39 1uw0A16 LYS 69 HD2 0.05 -0.00 -0.16 -0.04 1.69 1.54 1uw0A16 LYS 69 HD3 0.03 0.04 -0.24 -0.04 1.68 1.47 1uw0A16 LYS 69 HE2 0.08 0.03 -0.10 -0.04 2.99 2.95 1uw0A16 LYS 69 HE3 0.27 -0.05 -0.09 -0.04 2.99 3.08 1uw0A16 ILE 70 H 0.02 0.08 0.05 -0.55 8.25 7.85 1uw0A16 ILE 70 HA -0.06 -0.08 0.36 -0.75 4.18 3.65 1uw0A16 ILE 70 HB -0.30 0.26 -0.05 -0.04 1.89 1.76 1uw0A16 ILE 70 HG12 -0.75 -0.04 -0.04 -0.04 1.49 0.61 1uw0A16 ILE 70 HG13 -0.63 -0.08 -0.23 -0.04 1.21 0.23 1uw0A16 ILE 70 HG23 -0.10 -0.02 -0.09 -0.04 0.93 0.69 1uw0A16 ILE 70 HD13 -1.07 0.02 -0.11 -0.04 0.88 -0.33 1uw0A16 GLU 71 H 0.00 0.04 0.08 -0.55 8.60 8.18 1uw0A16 GLU 71 HA 0.01 0.23 0.87 -0.75 4.29 4.65 1uw0A16 GLU 71 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 1uw0A16 GLU 71 HB3 -0.00 0.01 -0.03 -0.04 1.99 1.93 1uw0A16 GLU 71 HG2 0.00 0.01 -0.72 -0.04 2.34 1.59 1uw0A16 GLU 71 HG3 0.01 -0.00 -0.17 -0.04 2.34 2.14 1uw0A16 ASP 72 H 0.00 0.16 0.10 -0.55 8.40 8.12 1uw0A16 ASP 72 HA -0.04 0.06 0.32 -0.75 4.63 4.21 1uw0A16 ASP 72 HB2 -0.04 -0.01 -0.33 -0.04 2.71 2.29 1uw0A16 ASP 72 HB3 -0.08 -0.00 -0.03 -0.04 2.70 2.55 1uw0A16 LEU 73 H -0.15 0.16 0.04 -0.55 8.37 7.88 1uw0A16 LEU 73 HA -0.15 0.17 0.79 -0.75 4.35 4.41 1uw0A16 LEU 73 HB2 -0.11 0.02 -0.12 -0.04 1.64 1.38 1uw0A16 LEU 73 HB3 -0.22 0.01 0.18 -0.04 1.64 1.57 1uw0A16 LEU 73 HG -0.40 0.00 -0.05 -0.04 1.64 1.15 1uw0A16 LEU 73 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1uw0A16 LEU 73 HD23 -0.06 -0.06 0.03 -0.04 0.89 0.76 1uw0A16 THR 74 H -0.21 0.15 -0.09 -0.55 8.28 7.59 1uw0A16 THR 74 HA -1.53 0.07 0.46 -0.75 4.39 2.63 1uw0A16 THR 74 HB -0.15 0.04 -0.07 -0.04 4.32 4.10 1uw0A16 THR 74 HG23 -0.70 0.03 0.12 -0.04 1.22 0.63 1uw0A16 GLU 75 H -0.04 0.15 0.10 -0.55 8.60 8.26 1uw0A16 GLU 75 HA 0.12 0.06 0.38 -0.75 4.29 4.09 1uw0A16 GLU 75 HB2 0.03 0.03 0.19 -0.04 2.09 2.30 1uw0A16 GLU 75 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 1uw0A16 GLU 75 HG2 0.05 0.03 0.08 -0.04 2.34 2.46 1uw0A16 GLU 75 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1uw0A16 LEU 76 H 0.12 -0.11 -0.30 -0.55 8.37 7.54 1uw0A16 LEU 76 HA 0.18 0.17 0.48 -0.75 4.35 4.43 1uw0A16 LEU 76 HB2 0.17 -0.07 -0.02 -0.04 1.64 1.68 1uw0A16 LEU 76 HB3 0.25 -0.10 -0.24 -0.04 1.64 1.52 1uw0A16 LEU 76 HG 0.21 0.20 -0.13 -0.04 1.64 1.88 1uw0A16 LEU 76 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 1uw0A16 LEU 76 HD23 0.02 0.00 -0.27 -0.04 0.89 0.61 1uw0A16 GLU 77 H 0.15 0.48 0.42 -0.55 8.60 9.10 1uw0A16 GLU 77 HA 0.02 0.17 0.88 -0.75 4.29 4.60 1uw0A16 GLU 77 HB2 0.06 0.11 0.13 -0.04 2.09 2.34 1uw0A16 GLU 77 HB3 0.06 -0.02 0.27 -0.04 1.99 2.25 1uw0A16 GLU 77 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 1uw0A16 GLU 77 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.26 1uw0A16 GLY 78 H -0.37 0.18 0.16 -0.55 8.43 7.86 1uw0A16 GLY 78 HA2 0.01 0.31 0.94 -0.51 4.01 4.77 1uw0A16 GLY 78 HA3 -0.11 0.04 0.43 -0.51 4.01 3.86 1uw0A16 TRP 79 H 0.11 0.19 -0.09 -0.55 7.97 7.63 1uw0A16 TRP 79 HA -0.00 0.02 0.28 -0.75 4.62 4.16 1uw0A16 TRP 79 HB2 0.01 0.05 -0.04 -0.04 3.23 3.20 1uw0A16 TRP 79 HB3 0.01 -0.02 -0.02 -0.04 3.23 3.15 1uw0A16 TRP 79 HD1 0.02 -0.02 -0.14 -0.04 7.22 7.04 1uw0A16 TRP 79 HE1 0.02 0.65 0.21 -0.04 10.20 11.04 1uw0A16 TRP 79 HE3 0.01 -0.01 -0.51 -0.04 7.59 7.04 1uw0A16 TRP 79 HZ2 0.02 0.04 0.04 -0.04 7.44 7.49 1uw0A16 TRP 79 HZ3 0.01 0.01 -0.06 -0.04 7.13 7.05 1uw0A16 TRP 79 HH2 0.01 -0.00 0.00 -0.04 7.19 7.16 1uw0A16 GLU 80 H -1.52 -0.04 -0.36 -0.55 8.60 6.14 1uw0A16 GLU 80 HA -0.45 0.07 0.32 -0.75 4.29 3.47 1uw0A16 GLU 80 HB2 -1.62 -0.01 0.09 -0.04 2.09 0.51 1uw0A16 GLU 80 HB3 -0.59 -0.04 0.03 -0.04 1.99 1.34 1uw0A16 GLU 80 HG2 -0.31 0.02 0.06 -0.04 2.34 2.06 1uw0A16 GLU 80 HG3 -0.37 -0.01 0.00 -0.04 2.34 1.92 1uw0A16 GLU 81 H -0.23 0.18 -0.22 -0.55 8.60 7.79 1uw0A16 GLU 81 HA -0.05 0.01 0.42 -0.75 4.29 3.92 1uw0A16 GLU 81 HB2 -0.07 -0.07 0.15 -0.04 2.09 2.06 1uw0A16 GLU 81 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 1uw0A16 GLU 81 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 1uw0A16 GLU 81 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1uw0A16 LEU 82 H 0.04 0.16 -0.22 -0.55 8.37 7.80 1uw0A16 LEU 82 HA 0.21 -0.09 0.27 -0.75 4.35 3.98 1uw0A16 LEU 82 HB2 0.14 0.21 0.09 -0.04 1.64 2.04 1uw0A16 LEU 82 HB3 0.15 -0.04 -0.09 -0.04 1.64 1.61 1uw0A16 LEU 82 HG 0.20 -0.09 -0.03 -0.04 1.64 1.68 1uw0A16 LEU 82 HD13 -0.02 0.02 -0.17 -0.04 0.93 0.72 1uw0A16 LEU 82 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 1uw0A16 GLU 83 H 0.16 -0.03 0.16 -0.55 8.60 8.35 1uw0A16 GLU 83 HA 0.07 0.30 0.68 -0.75 4.29 4.58 1uw0A16 GLU 83 HB2 0.07 -0.10 0.19 -0.04 2.09 2.20 1uw0A16 GLU 83 HB3 0.04 -0.09 0.15 -0.04 1.99 2.06 1uw0A16 GLU 83 HG2 0.03 0.13 0.06 -0.04 2.34 2.52 1uw0A16 GLU 83 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 1uw0A16 ASP 84 H 0.06 0.23 0.18 -0.55 8.40 8.32 1uw0A16 ASP 84 HA 0.08 0.14 0.37 -0.75 4.63 4.46 1uw0A16 ASP 84 HB2 0.05 0.08 0.18 -0.04 2.71 2.97 1uw0A16 ASP 84 HB3 0.04 -0.03 0.10 -0.04 2.70 2.77 1uw0A16 ASN 85 H 0.04 0.08 -0.17 -0.55 8.53 7.93 1uw0A16 ASN 85 HA 0.03 0.14 0.47 -0.75 4.76 4.65 1uw0A16 ASN 85 HB2 0.03 -0.06 0.11 -0.04 2.88 2.92 1uw0A16 ASN 85 HB3 0.03 0.06 -0.01 -0.04 2.79 2.83 1uw0A16 ASN 85 HD21 0.02 -0.10 0.04 -0.04 7.03 6.96 1uw0A16 ASN 85 HD22 0.02 0.07 0.00 -0.04 7.74 7.79 1uw0A16 GLU 86 H 0.07 0.02 -0.21 -0.55 8.60 7.95 1uw0A16 GLU 86 HA 0.08 0.10 0.48 -0.75 4.29 4.19 1uw0A16 GLU 86 HB2 0.18 -0.08 0.16 -0.04 2.09 2.32 1uw0A16 GLU 86 HB3 0.25 0.03 0.05 -0.04 1.99 2.29 1uw0A16 GLU 86 HG2 0.08 -0.09 0.04 -0.04 2.34 2.32 1uw0A16 GLU 86 HG3 0.13 0.02 0.07 -0.04 2.34 2.51 1uw0A16 LYS 87 H 0.09 0.82 -0.13 -0.55 8.42 8.65 1uw0A16 LYS 87 HA 0.08 -0.00 0.39 -0.75 4.32 4.04 1uw0A16 LYS 87 HB2 0.17 0.11 -0.11 -0.04 1.87 2.00 1uw0A16 LYS 87 HB3 0.10 0.01 0.02 -0.04 1.79 1.89 1uw0A16 LYS 87 HG2 0.04 -0.07 -0.12 -0.04 1.46 1.26 1uw0A16 LYS 87 HG3 0.26 -0.03 -0.06 -0.04 1.46 1.59 1uw0A16 LYS 87 HD2 0.43 0.06 -0.14 -0.04 1.69 2.00 1uw0A16 LYS 87 HD3 0.13 -0.02 -0.09 -0.04 1.68 1.66 1uw0A16 LYS 87 HE2 -0.26 0.03 -0.04 -0.04 2.99 2.68 1uw0A16 LYS 87 HE3 -0.10 0.00 -0.04 -0.04 2.99 2.82 1uw0A16 GLU 88 H 0.04 0.49 -0.24 -0.55 8.60 8.34 1uw0A16 GLU 88 HA -0.01 0.02 0.43 -0.75 4.29 3.98 1uw0A16 GLU 88 HB2 0.02 0.15 0.19 -0.04 2.09 2.41 1uw0A16 GLU 88 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 1uw0A16 GLU 88 HG2 -0.00 -0.03 -0.08 -0.04 2.34 2.19 1uw0A16 GLU 88 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 1uw0A16 GLN 89 H 0.02 0.40 -0.28 -0.55 8.47 8.06 1uw0A16 GLN 89 HA 0.00 0.02 0.38 -0.75 4.36 4.01 1uw0A16 GLN 89 HB2 0.02 0.14 0.18 -0.04 2.15 2.45 1uw0A16 GLN 89 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 1uw0A16 GLN 89 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.32 1uw0A16 GLN 89 HG3 0.01 -0.01 0.08 -0.04 2.39 2.44 1uw0A16 GLN 89 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1uw0A16 GLN 89 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 1uw0A16 ILE 90 H -0.01 0.36 -0.42 -0.55 8.25 7.63 1uw0A16 ILE 90 HA -0.08 -0.00 0.39 -0.75 4.18 3.74 1uw0A16 ILE 90 HB -0.01 0.21 0.13 -0.04 1.89 2.17 1uw0A16 ILE 90 HG12 -0.07 -0.07 -0.02 -0.04 1.49 1.29 1uw0A16 ILE 90 HG13 -0.02 0.21 0.08 -0.04 1.21 1.44 1uw0A16 ILE 90 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 1uw0A16 ILE 90 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1uw0A16 THR 91 H -0.03 0.39 -0.18 -0.55 8.28 7.91 1uw0A16 THR 91 HA -0.06 -0.02 0.38 -0.75 4.39 3.94 1uw0A16 THR 91 HB -0.06 -0.03 0.06 -0.04 4.32 4.25 1uw0A16 THR 91 HG23 -0.08 0.03 0.08 -0.04 1.22 1.20 1uw0A16 GLN 92 H -0.03 0.44 -0.13 -0.55 8.47 8.20 1uw0A16 GLN 92 HA -0.05 0.03 0.39 -0.75 4.36 3.98 1uw0A16 GLN 92 HB2 -0.02 0.09 0.16 -0.04 2.15 2.34 1uw0A16 GLN 92 HB3 -0.03 -0.00 0.00 -0.04 2.02 1.95 1uw0A16 GLN 92 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 1uw0A16 GLN 92 HG3 -0.02 0.05 0.03 -0.04 2.39 2.41 1uw0A16 GLN 92 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1uw0A16 GLN 92 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1uw0A16 HIS 93 H -0.00 0.49 -0.28 -0.55 8.41 8.07 1uw0A16 HIS 93 HA -0.19 -0.00 0.37 -0.75 4.63 4.04 1uw0A16 HIS 93 HB2 -0.17 0.06 0.13 -0.04 3.26 3.23 1uw0A16 HIS 93 HB3 -0.34 0.15 0.19 -0.04 3.20 3.15 1uw0A16 HIS 93 HD2 -2.25 0.04 -0.17 -0.04 6.97 4.55 1uw0A16 HIS 93 HE1 -0.02 -0.16 -0.29 -0.04 7.75 7.24 1uw0A16 ILE 94 H -0.14 0.53 -0.11 -0.55 8.25 7.97 1uw0A16 ILE 94 HA -0.29 0.05 0.48 -0.75 4.18 3.66 1uw0A16 ILE 94 HB -0.06 0.06 0.15 -0.04 1.89 2.00 1uw0A16 ILE 94 HG12 0.36 0.06 -0.01 -0.04 1.49 1.86 1uw0A16 ILE 94 HG13 -0.35 -0.06 -0.02 -0.04 1.21 0.75 1uw0A16 ILE 94 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 1uw0A16 ILE 94 HD13 0.05 0.00 -0.21 -0.04 0.88 0.68 1uw0A16 ALA 95 H -0.09 0.64 -0.08 -0.55 8.40 8.32 1uw0A16 ALA 95 HA -0.04 -0.03 0.42 -0.75 4.34 3.93 1uw0A16 ALA 95 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 1uw0A16 ASP 96 H -0.13 0.67 -0.22 -0.55 8.40 8.18 1uw0A16 ASP 96 HA -0.07 0.11 0.41 -0.75 4.63 4.33 1uw0A16 ASP 96 HB2 -0.23 0.12 0.18 -0.04 2.71 2.73 1uw0A16 ASP 96 HB3 -0.13 -0.08 -0.01 -0.04 2.70 2.43 1uw0A16 LEU 97 H -0.17 0.34 -0.24 -0.55 8.37 7.75 1uw0A16 LEU 97 HA -0.05 0.01 0.42 -0.75 4.35 3.98 1uw0A16 LEU 97 HB2 -0.09 -0.05 0.10 -0.04 1.64 1.56 1uw0A16 LEU 97 HB3 0.03 0.05 0.16 -0.04 1.64 1.84 1uw0A16 LEU 97 HG 0.05 0.04 -0.08 -0.04 1.64 1.61 1uw0A16 LEU 97 HD13 0.08 -0.02 0.00 -0.04 0.93 0.95 1uw0A16 LEU 97 HD23 0.24 -0.01 -0.04 -0.04 0.89 1.04 1uw0A16 SER 98 H -0.03 0.52 -0.06 -0.55 8.46 8.35 1uw0A16 SER 98 HA 0.01 -0.01 0.40 -0.75 4.49 4.14 1uw0A16 SER 98 HB2 0.01 -0.04 0.12 -0.04 3.95 3.99 1uw0A16 SER 98 HB3 -0.02 0.06 0.17 -0.04 3.93 4.10 1uw0A16 SER 99 H -0.03 0.52 -0.25 -0.55 8.46 8.16 1uw0A16 SER 99 HA -0.01 0.08 0.76 -0.75 4.49 4.56 1uw0A16 SER 99 HB2 -0.01 0.01 -0.12 -0.04 3.95 3.78 1uw0A16 SER 99 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 1uw0A16 LYS 100 H -0.02 0.07 0.12 -0.55 8.42 8.03 1uw0A16 LYS 100 HA -0.03 0.18 0.97 -0.75 4.32 4.69 1uw0A16 LYS 100 HB2 -0.03 0.31 0.04 -0.04 1.87 2.14 1uw0A16 LYS 100 HB3 -0.02 -0.14 0.19 -0.04 1.79 1.77 1uw0A16 LYS 100 HG2 -0.02 -0.06 -0.18 -0.04 1.46 1.16 1uw0A16 LYS 100 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 1uw0A16 LYS 100 HD2 -0.03 0.07 -0.01 -0.04 1.69 1.68 1uw0A16 LYS 100 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1uw0A16 LYS 100 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1uw0A16 LYS 100 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1uw0A16 ALA 101 H -0.01 0.09 0.20 -0.55 8.40 8.13 1uw0A16 ALA 101 HA -0.01 0.23 0.87 -0.75 4.34 4.67 1uw0A16 ALA 101 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 1uw0A16 ALA 102 H -0.01 0.12 0.05 -0.55 8.40 8.02 1uw0A16 ALA 102 HA -0.01 0.22 0.83 -0.75 4.34 4.64 1uw0A16 ALA 102 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1uw0A16 GLY 103 H -0.00 0.05 -0.09 -0.55 8.43 7.84 1uw0A16 GLY 103 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1uw0A16 GLY 103 HA3 -0.00 0.09 0.46 -0.51 4.01 4.05 1uw0A16 THR 104 H -0.00 0.12 0.09 -0.55 8.28 7.94 1uw0A16 THR 104 HA -0.00 0.23 0.86 -0.75 4.39 4.73 1uw0A16 THR 104 HB -0.00 -0.05 0.12 -0.04 4.32 4.34 1uw0A16 THR 104 HG23 -0.00 0.04 0.00 -0.04 1.22 1.22 1uw0A16 PRO 105 HA -0.00 0.04 0.43 -0.51 4.44 4.40 1uw0A16 PRO 105 HB2 0.00 0.02 -0.13 -0.04 2.28 2.12 1uw0A16 PRO 105 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1uw0A16 PRO 105 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.02 1uw0A16 PRO 105 HG3 -0.00 0.06 0.01 -0.04 2.03 2.06 1uw0A16 PRO 105 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 1uw0A16 PRO 105 HD3 -0.00 0.15 0.02 -0.04 3.65 3.78 1uw0A16 LYS 106 H 0.00 0.06 0.14 -0.55 8.42 8.06 1uw0A16 LYS 106 HA 0.00 0.22 0.88 -0.75 4.32 4.67 1uw0A16 LYS 106 HB2 0.00 -0.04 0.17 -0.04 1.87 1.96 1uw0A16 LYS 106 HB3 0.00 0.00 0.03 -0.04 1.79 1.78 1uw0A16 LYS 106 HG2 -0.00 0.06 0.00 -0.04 1.46 1.48 1uw0A16 LYS 106 HG3 -0.00 0.06 -0.11 -0.04 1.46 1.37 1uw0A16 LYS 106 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1uw0A16 LYS 106 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1uw0A16 LYS 106 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1uw0A16 LYS 106 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 1uw0A16 LYS 107 H 0.00 0.09 0.18 -0.55 8.42 8.13 1uw0A16 LYS 107 HA 0.00 0.18 0.92 -0.75 4.32 4.66 1uw0A16 LYS 107 HB2 0.00 -0.02 0.13 -0.04 1.87 1.95 1uw0A16 LYS 107 HB3 0.00 0.06 -0.03 -0.04 1.79 1.78 1uw0A16 LYS 107 HG2 0.00 -0.07 -0.47 -0.04 1.46 0.88 1uw0A16 LYS 107 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.38 1uw0A16 LYS 107 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1uw0A16 LYS 107 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1uw0A16 LYS 107 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1uw0A16 LYS 107 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1uw0A16 LYS 108 H 0.00 0.12 0.13 -0.55 8.42 8.12 1uw0A16 LYS 108 HA 0.00 0.20 0.90 -0.75 4.32 4.67 1uw0A16 LYS 108 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 1uw0A16 LYS 108 HB3 0.00 0.02 -0.01 -0.04 1.79 1.77 1uw0A16 LYS 108 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 1uw0A16 LYS 108 HG3 0.00 -0.01 -0.41 -0.04 1.46 1.01 1uw0A16 LYS 108 HD2 0.00 0.01 -0.13 -0.04 1.69 1.54 1uw0A16 LYS 108 HD3 0.00 0.02 -0.14 -0.04 1.68 1.52 1uw0A16 LYS 108 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1uw0A16 LYS 108 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1uw0A16 ALA 109 H 0.00 0.05 0.19 -0.55 8.40 8.09 1uw0A16 ALA 109 HA 0.00 0.23 0.89 -0.75 4.34 4.71 1uw0A16 ALA 109 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1uw0A16 VAL 110 H 0.00 0.21 0.17 -0.55 8.24 8.07 1uw0A16 VAL 110 HA 0.00 0.16 0.89 -0.75 4.13 4.44 1uw0A16 VAL 110 HB 0.00 0.03 -0.18 -0.04 2.12 1.94 1uw0A16 VAL 110 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 1uw0A16 VAL 110 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1uw0A16 VAL 111 H 0.00 0.18 0.16 -0.55 8.24 8.03 1uw0A16 VAL 111 HA 0.00 0.18 0.91 -0.75 4.13 4.46 1uw0A16 VAL 111 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 1uw0A16 VAL 111 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 1uw0A16 VAL 111 HG23 0.00 0.03 -0.19 -0.04 0.95 0.76 1uw0A16 GLN 112 H 0.00 0.19 0.14 -0.55 8.47 8.26 1uw0A16 GLN 112 HA 0.00 0.17 0.92 -0.75 4.36 4.70 1uw0A16 GLN 112 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 1uw0A16 GLN 112 HB3 0.00 0.02 -0.04 -0.04 2.02 1.96 1uw0A16 GLN 112 HG2 0.00 0.06 -0.05 -0.04 2.40 2.37 1uw0A16 GLN 112 HG3 0.00 -0.02 -0.28 -0.04 2.39 2.05 1uw0A16 GLN 112 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 1uw0A16 GLN 112 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 1uw0A16 ALA 113 H 0.00 0.24 0.15 -0.55 8.40 8.25 1uw0A16 ALA 113 HA 0.00 0.17 0.85 -0.75 4.34 4.61 1uw0A16 ALA 113 HB3 0.00 0.01 -0.08 -0.04 1.41 1.31 1uw0A16 LYS 114 H 0.00 0.20 0.06 -0.55 8.42 8.12 1uw0A16 LYS 114 HA 0.00 0.19 0.90 -0.75 4.32 4.65 1uw0A16 LYS 114 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1uw0A16 LYS 114 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1uw0A16 LYS 114 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 1uw0A16 LYS 114 HG3 0.00 0.05 -0.03 -0.04 1.46 1.45 1uw0A16 LYS 114 HD2 0.00 0.08 -0.56 -0.04 1.69 1.18 1uw0A16 LYS 114 HD3 0.00 -0.03 -0.25 -0.04 1.68 1.36 1uw0A16 LYS 114 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 1uw0A16 LYS 114 HE3 0.00 -0.01 -0.12 -0.04 2.99 2.82 1uw0A16 LEU 115 H 0.00 0.24 0.03 -0.55 8.37 8.10 1uw0A16 LEU 115 HA 0.00 0.17 0.92 -0.75 4.35 4.69 1uw0A16 LEU 115 HB2 0.00 -0.04 -0.01 -0.04 1.64 1.55 1uw0A16 LEU 115 HB3 0.00 0.01 -0.04 -0.04 1.64 1.58 1uw0A16 LEU 115 HG 0.00 0.05 -0.04 -0.04 1.64 1.61 1uw0A16 LEU 115 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 1uw0A16 LEU 115 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1uw0A16 THR 116 H 0.00 0.21 0.14 -0.55 8.28 8.09 1uw0A16 THR 116 HA 0.00 0.17 0.89 -0.75 4.39 4.69 1uw0A16 THR 116 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 1uw0A16 THR 116 HG23 0.00 0.02 -0.20 -0.04 1.22 1.00 1uw0A16 THR 117 H 0.00 0.13 0.05 -0.55 8.28 7.92 1uw0A16 THR 117 HA 0.00 0.25 0.71 -0.75 4.39 4.60 1uw0A16 THR 117 HB 0.00 0.03 0.05 -0.04 4.32 4.36 1uw0A16 THR 117 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98