============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 21 1.000 3.186 1.606 11.480 -99.200 -91.000 PHE 23 1.000 3.475 -3.178 6.742 -99.200 -91.000 HIS 27 0.900 2.981 4.000 -5.977 -99.200 -91.000 PHE 28 1.000 9.705 2.493 -11.127 -99.200 -91.000 TYR 31 0.840 0.066 6.591 -10.551 -99.200 -91.000 PHE 39 1.000 16.964 21.421 -8.397 -99.200 -91.000 TYR 41 0.840 10.329 12.034 -2.328 -99.200 -91.000 PHE 64 1.000 -0.450 -7.849 -4.319 -99.200 -91.000 PHE 75 1.000 9.055 -11.713 13.629 -99.200 -91.000 TYR 98 0.840 2.069 3.658 -2.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuyA14 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.60 2yuyA14 GLY 1 HA3 -0.00 -0.08 0.14 -0.51 4.01 3.56 2yuyA14 SER 2 H -0.00 0.13 -0.05 -0.55 8.46 7.98 2yuyA14 SER 2 HA -0.00 0.11 0.75 -0.75 4.49 4.58 2yuyA14 SER 2 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 2yuyA14 SER 2 HB2 -0.00 0.04 -0.18 -0.04 3.95 3.76 2yuyA14 SER 3 H -0.00 0.09 0.04 -0.55 8.46 8.04 2yuyA14 SER 3 HA -0.01 0.06 0.35 -0.75 4.49 4.13 2yuyA14 SER 3 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88 2yuyA14 SER 3 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 2yuyA14 GLY 4 H -0.01 0.03 0.03 -0.55 8.43 7.94 2yuyA14 GLY 4 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 2yuyA14 GLY 4 HA3 -0.01 0.23 0.82 -0.51 4.01 4.55 2yuyA14 SER 5 H -0.01 0.30 0.17 -0.55 8.46 8.37 2yuyA14 SER 5 HA -0.01 0.15 0.68 -0.75 4.49 4.55 2yuyA14 SER 5 HB3 -0.01 0.00 0.05 -0.04 3.93 3.92 2yuyA14 SER 5 HB2 -0.01 -0.03 -0.00 -0.04 3.95 3.87 2yuyA14 SER 6 H -0.02 0.13 0.09 -0.55 8.46 8.11 2yuyA14 SER 6 HA -0.02 0.01 0.40 -0.75 4.49 4.13 2yuyA14 SER 6 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2yuyA14 SER 6 HB2 -0.01 0.13 0.08 -0.04 3.95 4.12 2yuyA14 GLY 7 H -0.01 0.11 -0.07 -0.55 8.43 7.91 2yuyA14 GLY 7 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 2yuyA14 GLY 7 HA3 -0.01 0.08 0.37 -0.51 4.01 3.95 2yuyA14 GLY 8 H -0.01 0.27 0.18 -0.55 8.43 8.32 2yuyA14 GLY 8 HA2 -0.01 0.01 0.29 -0.51 4.01 3.78 2yuyA14 GLY 8 HA3 -0.01 0.16 0.70 -0.51 4.01 4.34 2yuyA14 PRO 9 HA -0.02 0.13 0.55 -0.51 4.44 4.59 2yuyA14 PRO 9 HB3 -0.02 0.00 0.13 -0.04 2.02 2.09 2yuyA14 PRO 9 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 2yuyA14 PRO 9 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 2yuyA14 PRO 9 HB2 -0.03 0.08 0.19 -0.04 2.28 2.48 2yuyA14 PRO 9 HG2 -0.02 0.03 -0.03 -0.04 2.03 1.97 2yuyA14 PRO 9 HD2 -0.02 0.13 0.10 -0.04 3.68 3.85 2yuyA14 LYS 10 H -0.04 0.49 0.34 -0.55 8.42 8.65 2yuyA14 LYS 10 HA -0.04 0.17 0.94 -0.75 4.32 4.65 2yuyA14 LYS 10 HB3 -0.04 0.04 0.05 -0.04 1.79 1.80 2yuyA14 LYS 10 HG3 -0.06 0.10 -0.37 -0.04 1.46 1.09 2yuyA14 LYS 10 HD3 -0.07 -0.09 -0.16 -0.04 1.68 1.32 2yuyA14 LYS 10 HE3 -0.06 0.08 -0.11 -0.04 2.99 2.86 2yuyA14 LYS 10 HB2 -0.04 0.07 0.02 -0.04 1.87 1.89 2yuyA14 LYS 10 HG2 -0.06 -0.25 -0.17 -0.04 1.46 0.93 2yuyA14 LYS 10 HD2 -0.05 -0.04 -0.10 -0.04 1.69 1.46 2yuyA14 LYS 10 HE2 -0.05 0.08 -0.08 -0.04 2.99 2.90 2yuyA14 THR 11 H -0.04 0.25 0.17 -0.55 8.28 8.10 2yuyA14 THR 11 HA -0.05 0.21 1.04 -0.75 4.39 4.83 2yuyA14 THR 11 HB -0.04 0.01 0.07 -0.04 4.32 4.32 2yuyA14 THR 11 HG23 -0.04 0.02 -0.03 -0.04 1.22 1.13 2yuyA14 VAL 12 H -0.08 0.38 0.21 -0.55 8.24 8.20 2yuyA14 VAL 12 HA -0.08 0.24 0.88 -0.75 4.13 4.41 2yuyA14 VAL 12 HB -0.14 -0.01 -0.09 -0.04 2.12 1.84 2yuyA14 VAL 12 HG13 -0.09 0.03 -0.24 -0.04 0.97 0.62 2yuyA14 VAL 12 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.56 2yuyA14 THR 13 H -0.08 0.24 0.21 -0.55 8.28 8.10 2yuyA14 THR 13 HA -0.08 0.18 0.99 -0.75 4.39 4.73 2yuyA14 THR 13 HB -0.03 0.03 -0.01 -0.04 4.32 4.26 2yuyA14 THR 13 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.10 2yuyA14 LEU 14 H -0.08 0.25 0.16 -0.55 8.37 8.15 2yuyA14 LEU 14 HA -0.01 0.06 0.82 -0.75 4.35 4.47 2yuyA14 LEU 14 HB3 -0.14 -0.08 -0.01 -0.04 1.64 1.37 2yuyA14 LEU 14 HG -0.15 0.15 -0.30 -0.04 1.64 1.30 2yuyA14 LEU 14 HD13 -0.29 -0.03 -0.33 -0.04 0.93 0.24 2yuyA14 LEU 14 HD23 -0.23 -0.09 -0.03 -0.04 0.89 0.50 2yuyA14 LEU 14 HB2 -0.47 0.20 0.10 -0.04 1.64 1.43 2yuyA14 LYS 15 H 0.12 0.11 0.12 -0.55 8.42 8.22 2yuyA14 LYS 15 HA 0.16 0.18 0.92 -0.75 4.32 4.83 2yuyA14 LYS 15 HB3 0.08 0.14 -0.02 -0.04 1.79 1.94 2yuyA14 LYS 15 HG3 0.06 0.04 -0.11 -0.04 1.46 1.40 2yuyA14 LYS 15 HD3 0.03 0.06 -0.07 -0.04 1.68 1.66 2yuyA14 LYS 15 HE3 -0.00 -0.05 -0.40 -0.04 2.99 2.50 2yuyA14 LYS 15 HB2 0.09 -0.06 0.12 -0.04 1.87 1.98 2yuyA14 LYS 15 HG2 0.04 0.04 -0.05 -0.04 1.46 1.46 2yuyA14 LYS 15 HD2 0.05 -0.15 -0.05 -0.04 1.69 1.50 2yuyA14 LYS 15 HE2 0.02 0.03 -0.34 -0.04 2.99 2.66 2yuyA14 ARG 16 H 0.27 0.79 0.46 -0.55 8.46 9.43 2yuyA14 ARG 16 HA -0.25 -0.05 0.30 -0.75 4.34 3.59 2yuyA14 ARG 16 HB3 -0.01 -0.08 0.23 -0.04 1.80 1.90 2yuyA14 ARG 16 HG3 -0.34 -0.34 -0.35 -0.04 1.67 0.59 2yuyA14 ARG 16 HD3 -0.12 0.04 -0.10 -0.04 3.22 3.00 2yuyA14 ARG 16 HB2 -0.02 0.20 0.09 -0.04 1.90 2.13 2yuyA14 ARG 16 HG2 -0.12 0.02 -0.23 -0.04 1.67 1.30 2yuyA14 ARG 16 HD2 -0.43 0.23 -0.04 -0.04 3.22 2.94 2yuyA14 THR 17 H -0.07 0.03 0.16 -0.55 8.28 7.85 2yuyA14 THR 17 HA 0.02 0.15 0.54 -0.75 4.39 4.35 2yuyA14 THR 17 HB 0.03 0.02 0.09 -0.04 4.32 4.43 2yuyA14 THR 17 HG23 0.14 0.03 0.13 -0.04 1.22 1.47 2yuyA14 SER 18 H -0.16 0.06 -0.38 -0.55 8.46 7.44 2yuyA14 SER 18 HA -0.05 0.16 0.36 -0.75 4.49 4.20 2yuyA14 SER 18 HB3 -0.06 -0.24 -0.05 -0.04 3.93 3.54 2yuyA14 SER 18 HB2 -0.03 0.23 -0.05 -0.04 3.95 4.06 2yuyA14 GLN 19 H -0.12 -0.03 0.02 -0.55 8.47 7.79 2yuyA14 GLN 19 HA -0.12 0.32 1.03 -0.75 4.36 4.84 2yuyA14 GLN 19 HB3 -0.08 0.04 0.01 -0.04 2.02 1.95 2yuyA14 GLN 19 HG3 -0.06 0.14 -0.10 -0.04 2.39 2.33 2yuyA14 GLN 19 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.90 2yuyA14 GLN 19 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.57 2yuyA14 GLN 19 HB2 -0.08 -0.11 0.12 -0.04 2.15 2.05 2yuyA14 GLN 19 HG2 -0.05 0.02 -0.00 -0.04 2.40 2.33 2yuyA14 GLY 20 H -0.13 -0.02 0.07 -0.55 8.43 7.80 2yuyA14 GLY 20 HA2 -0.18 0.24 0.56 -0.51 4.01 4.12 2yuyA14 GLY 20 HA3 -0.09 -0.02 0.40 -0.51 4.01 3.79 2yuyA14 PHE 21 H 0.01 0.35 0.19 -0.55 8.34 8.34 2yuyA14 PHE 21 HA 0.06 -0.01 0.48 -0.75 4.62 4.40 2yuyA14 PHE 21 HB3 0.26 -0.16 -0.05 -0.04 3.06 3.06 2yuyA14 PHE 21 HD2 0.08 -0.16 -0.19 -0.04 7.28 6.96 2yuyA14 PHE 21 HE2 0.05 0.13 -0.29 -0.04 7.38 7.23 2yuyA14 PHE 21 HZ 0.04 0.21 -0.36 -0.04 7.32 7.17 2yuyA14 PHE 21 HB2 -0.04 0.04 -0.20 -0.04 3.15 2.91 2yuyA14 GLY 22 H 0.36 0.06 0.18 -0.55 8.43 8.47 2yuyA14 GLY 22 HA2 0.13 0.10 0.40 -0.51 4.01 4.14 2yuyA14 GLY 22 HA3 0.23 -0.19 0.52 -0.51 4.01 4.07 2yuyA14 PHE 23 H 0.51 -0.11 0.14 -0.55 8.34 8.33 2yuyA14 PHE 23 HA 0.06 0.01 0.28 -0.75 4.62 4.23 2yuyA14 PHE 23 HB3 0.06 -0.19 0.18 -0.04 3.06 3.07 2yuyA14 PHE 23 HD2 0.05 -0.10 -0.09 -0.04 7.28 7.10 2yuyA14 PHE 23 HE2 -0.10 0.02 -0.19 -0.04 7.38 7.08 2yuyA14 PHE 23 HZ -0.08 0.05 -0.18 -0.04 7.32 7.08 2yuyA14 PHE 23 HB2 0.05 0.23 0.25 -0.04 3.15 3.65 2yuyA14 THR 24 H 0.09 0.31 0.37 -0.55 8.28 8.50 2yuyA14 THR 24 HA -0.38 0.17 0.69 -0.75 4.39 4.11 2yuyA14 THR 24 HB -0.05 0.17 -0.17 -0.04 4.32 4.23 2yuyA14 THR 24 HG23 0.03 -0.05 -0.05 -0.04 1.22 1.11 2yuyA14 LEU 25 H -0.02 0.19 0.14 -0.55 8.37 8.12 2yuyA14 LEU 25 HA 0.12 0.23 0.87 -0.75 4.35 4.81 2yuyA14 LEU 25 HB3 0.18 -0.00 0.05 -0.04 1.64 1.83 2yuyA14 LEU 25 HG 0.18 0.00 -0.15 -0.04 1.64 1.63 2yuyA14 LEU 25 HD13 0.25 0.00 -0.43 -0.04 0.93 0.71 2yuyA14 LEU 25 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.60 2yuyA14 LEU 25 HB2 0.22 0.02 -0.05 -0.04 1.64 1.80 2yuyA14 ARG 26 H 0.11 0.27 0.22 -0.55 8.46 8.50 2yuyA14 ARG 26 HA 0.05 0.20 1.01 -0.75 4.34 4.84 2yuyA14 ARG 26 HB3 0.02 -0.03 -0.04 -0.04 1.80 1.72 2yuyA14 ARG 26 HG3 0.04 0.03 -0.05 -0.04 1.67 1.66 2yuyA14 ARG 26 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2yuyA14 ARG 26 HB2 0.08 0.15 0.05 -0.04 1.90 2.14 2yuyA14 ARG 26 HG2 0.04 0.05 0.02 -0.04 1.67 1.73 2yuyA14 ARG 26 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 2yuyA14 HIS 27 H 0.01 0.20 -0.02 -0.55 8.41 8.05 2yuyA14 HIS 27 HA -0.23 -0.00 0.45 -0.75 4.63 4.09 2yuyA14 HIS 27 HB3 -0.87 -0.03 -0.12 -0.04 3.20 2.14 2yuyA14 HIS 27 HD2 -0.34 0.14 0.00 -0.04 6.97 6.73 2yuyA14 HIS 27 HE1 -0.06 0.02 -0.06 -0.04 7.75 7.60 2yuyA14 HIS 27 HB2 -1.08 0.29 0.09 -0.04 3.26 2.52 2yuyA14 PHE 28 H -0.21 0.02 0.17 -0.55 8.34 7.77 2yuyA14 PHE 28 HA -0.19 0.26 0.95 -0.75 4.62 4.89 2yuyA14 PHE 28 HB3 -0.15 -0.05 0.10 -0.04 3.06 2.91 2yuyA14 PHE 28 HD2 -0.11 -0.02 0.02 -0.04 7.28 7.13 2yuyA14 PHE 28 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 2yuyA14 PHE 28 HZ -0.06 0.01 -0.03 -0.04 7.32 7.19 2yuyA14 PHE 28 HB2 -0.11 0.03 -0.01 -0.04 3.15 3.02 2yuyA14 ILE 29 H -0.49 -0.08 0.15 -0.55 8.25 7.28 2yuyA14 ILE 29 HA -0.75 0.04 0.38 -0.75 4.18 3.10 2yuyA14 ILE 29 HB -0.54 -0.10 0.07 -0.04 1.89 1.28 2yuyA14 ILE 29 HG13 -0.30 -0.18 0.17 -0.04 1.21 0.86 2yuyA14 ILE 29 HG23 -0.22 0.03 -0.03 -0.04 0.93 0.67 2yuyA14 ILE 29 HD13 -0.11 0.00 0.14 -0.04 0.88 0.87 2yuyA14 ILE 29 HG12 -0.31 0.02 0.12 -0.04 1.49 1.28 2yuyA14 VAL 30 H -1.04 -0.14 -0.45 -0.55 8.24 6.06 2yuyA14 VAL 30 HA -0.45 -0.05 0.19 -0.75 4.13 3.06 2yuyA14 VAL 30 HB -0.17 0.04 -0.17 -0.04 2.12 1.78 2yuyA14 VAL 30 HG13 -0.19 0.06 -0.15 -0.04 0.97 0.66 2yuyA14 VAL 30 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.86 2yuyA14 TYR 31 H -0.06 0.09 -0.02 -0.55 8.29 7.75 2yuyA14 TYR 31 HA -0.03 0.23 0.71 -0.75 4.56 4.71 2yuyA14 TYR 31 HB3 0.01 0.04 0.03 -0.04 2.98 3.01 2yuyA14 TYR 31 HD2 0.04 0.02 -0.05 -0.04 7.15 7.12 2yuyA14 TYR 31 HE2 0.10 -0.06 -0.19 -0.04 6.85 6.65 2yuyA14 TYR 31 HB2 0.03 -0.05 0.12 -0.04 3.06 3.12 2yuyA14 PRO 32 HA 0.04 0.15 0.52 -0.51 4.44 4.64 2yuyA14 PRO 32 HB3 0.01 0.06 0.07 -0.04 2.02 2.11 2yuyA14 PRO 32 HG3 -0.02 0.08 0.03 -0.04 2.03 2.08 2yuyA14 PRO 32 HD3 -0.05 0.23 -0.06 -0.04 3.65 3.73 2yuyA14 PRO 32 HB2 0.01 -0.13 -0.00 -0.04 2.28 2.12 2yuyA14 PRO 32 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2yuyA14 PRO 32 HD2 0.03 0.13 0.14 -0.04 3.68 3.94 2yuyA14 PRO 33 HA 0.03 0.15 0.46 -0.51 4.44 4.57 2yuyA14 PRO 33 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2yuyA14 PRO 33 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 2yuyA14 PRO 33 HD3 0.03 0.15 0.18 -0.04 3.65 3.96 2yuyA14 PRO 33 HB2 0.01 0.06 0.09 -0.04 2.28 2.40 2yuyA14 PRO 33 HG2 0.01 0.07 -0.16 -0.04 2.03 1.92 2yuyA14 PRO 33 HD2 0.02 0.10 0.06 -0.04 3.68 3.82 2yuyA14 GLU 34 H 0.02 0.04 -0.71 -0.55 8.60 7.40 2yuyA14 GLU 34 HA 0.01 0.03 0.25 -0.75 4.29 3.82 2yuyA14 GLU 34 HB3 0.00 0.05 0.25 -0.04 1.99 2.25 2yuyA14 GLU 34 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 2yuyA14 GLU 34 HB2 0.01 0.04 -0.42 -0.04 2.09 1.68 2yuyA14 GLU 34 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.25 2yuyA14 SER 35 H 0.00 0.42 -0.77 -0.55 8.46 7.57 2yuyA14 SER 35 HA -0.00 0.17 0.92 -0.75 4.49 4.82 2yuyA14 SER 35 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 2yuyA14 SER 35 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.89 2yuyA14 ALA 36 H -0.01 0.22 -0.11 -0.55 8.40 7.96 2yuyA14 ALA 36 HA -0.02 -0.03 0.42 -0.75 4.34 3.95 2yuyA14 ALA 36 HB3 -0.00 0.06 -0.00 -0.04 1.41 1.42 2yuyA14 ILE 37 H -0.05 0.14 0.12 -0.55 8.25 7.91 2yuyA14 ILE 37 HA -0.03 0.20 0.64 -0.75 4.18 4.23 2yuyA14 ILE 37 HB -0.08 -0.02 0.06 -0.04 1.89 1.81 2yuyA14 ILE 37 HG13 -0.02 -0.10 -0.12 -0.04 1.21 0.93 2yuyA14 ILE 37 HG23 -0.07 0.01 0.02 -0.04 0.93 0.84 2yuyA14 ILE 37 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.82 2yuyA14 ILE 37 HG12 -0.02 0.05 0.00 -0.04 1.49 1.48 2yuyA14 GLN 38 H -0.08 -0.09 -0.19 -0.55 8.47 7.56 2yuyA14 GLN 38 HA -0.32 -0.04 0.33 -0.75 4.36 3.57 2yuyA14 GLN 38 HB3 -0.02 0.06 -0.05 -0.04 2.02 1.97 2yuyA14 GLN 38 HG3 -0.10 -0.10 0.10 -0.04 2.39 2.25 2yuyA14 GLN 38 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2yuyA14 GLN 38 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 2yuyA14 GLN 38 HB2 -0.07 -0.08 0.08 -0.04 2.15 2.04 2yuyA14 GLN 38 HG2 0.01 0.11 -0.05 -0.04 2.40 2.42 2yuyA14 PHE 39 H -0.48 -0.01 0.17 -0.55 8.34 7.47 2yuyA14 PHE 39 HA 0.03 0.05 0.42 -0.75 4.62 4.36 2yuyA14 PHE 39 HB3 0.03 -0.01 0.13 -0.04 3.06 3.16 2yuyA14 PHE 39 HD2 0.02 0.02 0.07 -0.04 7.28 7.35 2yuyA14 PHE 39 HE2 0.01 -0.00 0.02 -0.04 7.38 7.37 2yuyA14 PHE 39 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 2yuyA14 PHE 39 HB2 0.03 0.03 0.09 -0.04 3.15 3.26 2yuyA14 SER 40 H 0.21 0.03 0.17 -0.55 8.46 8.32 2yuyA14 SER 40 HA 0.12 0.13 0.32 -0.75 4.49 4.30 2yuyA14 SER 40 HB3 0.24 -0.03 0.00 -0.04 3.93 4.09 2yuyA14 SER 40 HB2 0.13 0.00 0.15 -0.04 3.95 4.20 2yuyA14 TYR 41 H 0.36 0.13 0.08 -0.55 8.29 8.31 2yuyA14 TYR 41 HA 0.05 0.19 0.55 -0.75 4.56 4.60 2yuyA14 TYR 41 HB3 0.05 0.01 0.13 -0.04 2.98 3.12 2yuyA14 TYR 41 HD2 0.04 -0.03 -0.10 -0.04 7.15 7.01 2yuyA14 TYR 41 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.80 2yuyA14 TYR 41 HB2 0.04 0.04 0.18 -0.04 3.06 3.27 2yuyA14 LYS 42 H 0.15 0.37 -0.87 -0.55 8.42 7.52 2yuyA14 LYS 42 HA -0.16 0.18 0.88 -0.75 4.32 4.47 2yuyA14 LYS 42 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 2yuyA14 LYS 42 HG3 0.10 -0.01 -0.07 -0.04 1.46 1.44 2yuyA14 LYS 42 HD3 -0.12 0.03 -0.02 -0.04 1.68 1.53 2yuyA14 LYS 42 HE3 0.10 -0.04 -0.07 -0.04 2.99 2.94 2yuyA14 LYS 42 HB2 0.08 -0.04 0.01 -0.04 1.87 1.88 2yuyA14 LYS 42 HG2 0.17 -0.05 -0.32 -0.04 1.46 1.22 2yuyA14 LYS 42 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 2yuyA14 LYS 42 HE2 -0.54 0.11 -0.02 -0.04 2.99 2.50 2yuyA14 ASP 43 H -0.09 0.20 -0.06 -0.55 8.40 7.90 2yuyA14 ASP 43 HA -0.02 0.14 0.64 -0.75 4.63 4.63 2yuyA14 ASP 43 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.62 2yuyA14 ASP 43 HB2 0.03 0.00 -0.30 -0.04 2.71 2.40 2yuyA14 GLU 44 H -0.05 0.24 0.16 -0.55 8.60 8.41 2yuyA14 GLU 44 HA -0.04 0.21 0.79 -0.75 4.29 4.49 2yuyA14 GLU 44 HB3 -0.02 0.03 -0.09 -0.04 1.99 1.86 2yuyA14 GLU 44 HG3 -0.02 0.25 -0.02 -0.04 2.34 2.50 2yuyA14 GLU 44 HB2 -0.01 -0.03 -0.09 -0.04 2.09 1.91 2yuyA14 GLU 44 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2yuyA14 GLU 45 H -0.04 0.20 0.10 -0.55 8.60 8.30 2yuyA14 GLU 45 HA -0.08 0.21 1.01 -0.75 4.29 4.68 2yuyA14 GLU 45 HB3 -0.04 0.03 0.14 -0.04 1.99 2.07 2yuyA14 GLU 45 HG3 -0.07 0.05 0.04 -0.04 2.34 2.31 2yuyA14 GLU 45 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.04 2yuyA14 GLU 45 HG2 -0.05 0.00 -0.02 -0.04 2.34 2.23 2yuyA14 ASN 46 H -0.03 0.38 0.13 -0.55 8.53 8.47 2yuyA14 ASN 46 HA -0.01 0.13 0.53 -0.75 4.76 4.65 2yuyA14 ASN 46 HB3 -0.00 -0.01 -0.15 -0.04 2.79 2.59 2yuyA14 ASN 46 HD21 -0.01 -0.09 -0.17 -0.04 7.03 6.72 2yuyA14 ASN 46 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 2yuyA14 ASN 46 HB2 -0.01 -0.07 -0.33 -0.04 2.88 2.43 2yuyA14 GLY 47 H -0.00 0.18 -0.01 -0.55 8.43 8.05 2yuyA14 GLY 47 HA2 0.01 -0.04 0.35 -0.51 4.01 3.81 2yuyA14 GLY 47 HA3 0.01 0.14 0.47 -0.51 4.01 4.13 2yuyA14 ASN 48 H 0.01 0.04 0.10 -0.55 8.53 8.13 2yuyA14 ASN 48 HA 0.00 0.28 1.04 -0.75 4.76 5.33 2yuyA14 ASN 48 HB3 0.00 0.05 0.01 -0.04 2.79 2.81 2yuyA14 ASN 48 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.94 2yuyA14 ASN 48 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.67 2yuyA14 ASN 48 HB2 0.00 -0.05 0.17 -0.04 2.88 2.95 2yuyA14 ARG 49 H 0.01 0.15 0.16 -0.55 8.46 8.23 2yuyA14 ARG 49 HA 0.01 0.11 0.48 -0.75 4.34 4.19 2yuyA14 ARG 49 HB3 0.01 -0.01 -0.09 -0.04 1.80 1.66 2yuyA14 ARG 49 HG3 0.00 0.10 0.24 -0.04 1.67 1.97 2yuyA14 ARG 49 HD3 0.00 -0.06 -0.08 -0.04 3.22 3.03 2yuyA14 ARG 49 HB2 0.00 -0.04 -0.26 -0.04 1.90 1.56 2yuyA14 ARG 49 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 2yuyA14 ARG 49 HD2 0.00 0.09 0.01 -0.04 3.22 3.28 2yuyA14 GLY 50 H 0.01 0.24 0.01 -0.55 8.43 8.15 2yuyA14 GLY 50 HA2 0.01 0.00 0.41 -0.51 4.01 3.92 2yuyA14 GLY 50 HA3 0.01 0.07 0.42 -0.51 4.01 4.01 2yuyA14 GLY 51 H 0.01 0.12 0.01 -0.55 8.43 8.02 2yuyA14 GLY 51 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 2yuyA14 GLY 51 HA3 0.02 0.24 0.90 -0.51 4.01 4.65 2yuyA14 LYS 52 H 0.01 0.12 -0.00 -0.55 8.42 7.99 2yuyA14 LYS 52 HA 0.00 0.08 0.43 -0.75 4.32 4.08 2yuyA14 LYS 52 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 2yuyA14 LYS 52 HG3 0.00 0.18 0.24 -0.04 1.46 1.85 2yuyA14 LYS 52 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2yuyA14 LYS 52 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 2yuyA14 LYS 52 HB2 0.01 -0.08 -0.43 -0.04 1.87 1.32 2yuyA14 LYS 52 HG2 0.00 -0.01 0.09 -0.04 1.46 1.49 2yuyA14 LYS 52 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 2yuyA14 LYS 52 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2yuyA14 GLN 53 H -0.00 0.26 0.06 -0.55 8.47 8.25 2yuyA14 GLN 53 HA -0.00 0.10 0.45 -0.75 4.36 4.16 2yuyA14 GLN 53 HB3 0.00 0.01 0.00 -0.04 2.02 1.99 2yuyA14 GLN 53 HG3 0.00 0.18 0.38 -0.04 2.39 2.91 2yuyA14 GLN 53 HE21 0.00 0.03 0.08 -0.04 6.97 7.04 2yuyA14 GLN 53 HE22 0.00 -0.05 0.04 -0.04 7.69 7.64 2yuyA14 GLN 53 HB2 0.00 -0.15 -0.25 -0.04 2.15 1.71 2yuyA14 GLN 53 HG2 0.00 -0.03 0.10 -0.04 2.40 2.42 2yuyA14 ARG 54 H 0.00 0.04 0.14 -0.55 8.46 8.09 2yuyA14 ARG 54 HA -0.00 0.19 0.67 -0.75 4.34 4.44 2yuyA14 ARG 54 HB3 -0.00 0.07 -0.01 -0.04 1.80 1.81 2yuyA14 ARG 54 HG3 -0.00 -0.03 0.00 -0.04 1.67 1.61 2yuyA14 ARG 54 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2yuyA14 ARG 54 HB2 0.00 -0.05 0.11 -0.04 1.90 1.92 2yuyA14 ARG 54 HG2 -0.00 0.04 0.10 -0.04 1.67 1.77 2yuyA14 ARG 54 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 2yuyA14 ASN 55 H -0.01 0.28 0.23 -0.55 8.53 8.48 2yuyA14 ASN 55 HA -0.02 0.15 0.74 -0.75 4.76 4.88 2yuyA14 ASN 55 HB3 -0.02 -0.00 -0.09 -0.04 2.79 2.64 2yuyA14 ASN 55 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 2yuyA14 ASN 55 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.68 2yuyA14 ASN 55 HB2 -0.01 0.01 -0.18 -0.04 2.88 2.65 2yuyA14 ARG 56 H -0.04 0.29 0.21 -0.55 8.46 8.37 2yuyA14 ARG 56 HA -0.02 0.17 0.76 -0.75 4.34 4.50 2yuyA14 ARG 56 HB3 -0.03 0.03 -0.13 -0.04 1.80 1.62 2yuyA14 ARG 56 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.57 2yuyA14 ARG 56 HD3 -0.01 0.12 0.16 -0.04 3.22 3.45 2yuyA14 ARG 56 HB2 -0.02 0.00 -0.25 -0.04 1.90 1.59 2yuyA14 ARG 56 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 2yuyA14 ARG 56 HD2 -0.01 -0.09 0.17 -0.04 3.22 3.24 2yuyA14 LEU 57 H -0.02 0.16 0.08 -0.55 8.37 8.04 2yuyA14 LEU 57 HA -0.04 0.14 0.63 -0.75 4.35 4.32 2yuyA14 LEU 57 HB3 -0.02 0.04 0.11 -0.04 1.64 1.73 2yuyA14 LEU 57 HG -0.01 0.01 0.03 -0.04 1.64 1.63 2yuyA14 LEU 57 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 2yuyA14 LEU 57 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.87 2yuyA14 LEU 57 HB2 -0.02 -0.01 0.22 -0.04 1.64 1.79 2yuyA14 GLU 58 H -0.10 0.39 0.14 -0.55 8.60 8.49 2yuyA14 GLU 58 HA -0.04 0.15 0.70 -0.75 4.29 4.34 2yuyA14 GLU 58 HB3 -0.49 0.04 0.05 -0.04 1.99 1.55 2yuyA14 GLU 58 HG3 -0.10 -0.15 -0.35 -0.04 2.34 1.70 2yuyA14 GLU 58 HB2 -0.44 0.02 0.04 -0.04 2.09 1.67 2yuyA14 GLU 58 HG2 -0.07 0.04 -0.11 -0.04 2.34 2.16 2yuyA14 PRO 59 HA 0.02 0.10 0.47 -0.51 4.44 4.52 2yuyA14 PRO 59 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 2yuyA14 PRO 59 HG3 0.06 0.04 0.10 -0.04 2.03 2.18 2yuyA14 PRO 59 HD3 0.09 0.15 0.23 -0.04 3.65 4.08 2yuyA14 PRO 59 HB2 0.08 -0.01 0.22 -0.04 2.28 2.53 2yuyA14 PRO 59 HG2 0.23 0.07 0.02 -0.04 2.03 2.31 2yuyA14 PRO 59 HD2 0.32 0.12 0.12 -0.04 3.68 4.20 2yuyA14 MET 60 H 0.07 0.17 0.19 -0.55 8.47 8.35 2yuyA14 MET 60 HA 0.18 0.24 0.76 -0.75 4.52 4.94 2yuyA14 MET 60 HB3 0.08 -0.13 0.09 -0.04 2.03 2.02 2yuyA14 MET 60 HG3 0.02 0.00 -0.26 -0.04 2.56 2.28 2yuyA14 MET 60 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 2yuyA14 MET 60 HB2 0.05 -0.02 -0.00 -0.04 2.15 2.13 2yuyA14 MET 60 HG2 0.02 0.28 -0.19 -0.04 2.63 2.71 2yuyA14 ASP 61 H 0.13 0.16 -0.04 -0.55 8.40 8.10 2yuyA14 ASP 61 HA 0.03 0.03 0.47 -0.75 4.63 4.41 2yuyA14 ASP 61 HB3 0.16 -0.05 0.07 -0.04 2.70 2.84 2yuyA14 ASP 61 HB2 -0.03 0.17 -0.09 -0.04 2.71 2.72 2yuyA14 THR 62 H 0.10 0.10 0.11 -0.55 8.28 8.04 2yuyA14 THR 62 HA 0.16 0.05 0.41 -0.75 4.39 4.26 2yuyA14 THR 62 HB 0.49 0.02 -0.04 -0.04 4.32 4.76 2yuyA14 THR 62 HG23 0.16 0.03 0.08 -0.04 1.22 1.45 2yuyA14 ILE 63 H 0.15 0.19 0.19 -0.55 8.25 8.23 2yuyA14 ILE 63 HA 0.19 0.22 0.82 -0.75 4.18 4.65 2yuyA14 ILE 63 HB 0.09 0.04 0.26 -0.04 1.89 2.24 2yuyA14 ILE 63 HG13 0.25 0.11 -0.07 -0.04 1.21 1.46 2yuyA14 ILE 63 HG23 0.15 0.00 -0.13 -0.04 0.93 0.92 2yuyA14 ILE 63 HD13 0.12 -0.02 0.02 -0.04 0.88 0.96 2yuyA14 ILE 63 HG12 0.26 -0.01 -0.02 -0.04 1.49 1.68 2yuyA14 PHE 64 H 0.28 0.32 0.21 -0.55 8.34 8.60 2yuyA14 PHE 64 HA 0.06 0.17 0.93 -0.75 4.62 5.03 2yuyA14 PHE 64 HB3 0.04 0.12 -0.10 -0.04 3.06 3.08 2yuyA14 PHE 64 HD2 0.03 -0.06 -0.36 -0.04 7.28 6.85 2yuyA14 PHE 64 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2yuyA14 PHE 64 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2yuyA14 PHE 64 HB2 0.03 0.03 0.03 -0.04 3.15 3.20 2yuyA14 VAL 65 H 0.07 0.53 0.14 -0.55 8.24 8.43 2yuyA14 VAL 65 HA 0.21 0.12 0.48 -0.75 4.13 4.19 2yuyA14 VAL 65 HB 0.11 -0.31 0.22 -0.04 2.12 2.09 2yuyA14 VAL 65 HG13 0.18 -0.02 -0.03 -0.04 0.97 1.07 2yuyA14 VAL 65 HG23 0.11 -0.02 0.09 -0.04 0.95 1.09 2yuyA14 LYS 66 H 0.14 0.51 0.40 -0.55 8.42 8.92 2yuyA14 LYS 66 HA 0.09 0.18 0.94 -0.75 4.32 4.78 2yuyA14 LYS 66 HB3 0.07 0.01 -0.25 -0.04 1.79 1.58 2yuyA14 LYS 66 HG3 0.04 -0.01 -0.05 -0.04 1.46 1.39 2yuyA14 LYS 66 HD3 0.03 0.00 -0.10 -0.04 1.68 1.57 2yuyA14 LYS 66 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2yuyA14 LYS 66 HB2 0.07 0.01 -0.24 -0.04 1.87 1.67 2yuyA14 LYS 66 HG2 0.05 -0.02 -0.39 -0.04 1.46 1.05 2yuyA14 LYS 66 HD2 0.04 0.02 -0.10 -0.04 1.69 1.60 2yuyA14 LYS 66 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2yuyA14 GLN 67 H 0.10 0.14 0.30 -0.55 8.47 8.46 2yuyA14 GLN 67 HA 0.07 0.24 0.74 -0.75 4.36 4.66 2yuyA14 GLN 67 HB3 0.04 0.06 -0.23 -0.04 2.02 1.85 2yuyA14 GLN 67 HG3 0.06 -0.17 -0.17 -0.04 2.39 2.07 2yuyA14 GLN 67 HE21 0.04 0.19 -0.17 -0.04 6.97 6.98 2yuyA14 GLN 67 HE22 0.05 -0.08 -0.23 -0.04 7.69 7.38 2yuyA14 GLN 67 HB2 0.05 0.03 0.04 -0.04 2.15 2.22 2yuyA14 GLN 67 HG2 0.03 0.08 -0.12 -0.04 2.40 2.34 2yuyA14 VAL 68 H 0.07 0.30 0.02 -0.55 8.24 8.08 2yuyA14 VAL 68 HA 0.20 -0.00 0.80 -0.75 4.13 4.37 2yuyA14 VAL 68 HB 0.10 0.03 -0.06 -0.04 2.12 2.15 2yuyA14 VAL 68 HG13 0.17 0.03 -0.28 -0.04 0.97 0.85 2yuyA14 VAL 68 HG23 0.13 0.04 -0.46 -0.04 0.95 0.62 2yuyA14 LYS 69 H 0.15 0.03 -0.17 -0.55 8.42 7.88 2yuyA14 LYS 69 HA 0.02 0.12 0.34 -0.75 4.32 4.05 2yuyA14 LYS 69 HB3 0.13 -0.30 0.15 -0.04 1.79 1.73 2yuyA14 LYS 69 HG3 0.06 -0.23 -0.38 -0.04 1.46 0.87 2yuyA14 LYS 69 HD3 0.01 0.02 -0.11 -0.04 1.68 1.56 2yuyA14 LYS 69 HE3 0.03 -0.03 -0.24 -0.04 2.99 2.71 2yuyA14 LYS 69 HB2 0.06 0.20 0.01 -0.04 1.87 2.10 2yuyA14 LYS 69 HG2 0.07 0.03 -0.09 -0.04 1.46 1.44 2yuyA14 LYS 69 HD2 -0.04 0.08 -0.45 -0.04 1.69 1.24 2yuyA14 LYS 69 HE2 0.00 0.02 -0.13 -0.04 2.99 2.84 2yuyA14 GLU 70 H -0.08 0.18 0.19 -0.55 8.60 8.34 2yuyA14 GLU 70 HA -0.54 0.05 0.48 -0.75 4.29 3.52 2yuyA14 GLU 70 HB3 -0.19 0.03 0.21 -0.04 1.99 2.00 2yuyA14 GLU 70 HG3 -0.18 0.01 0.04 -0.04 2.34 2.17 2yuyA14 GLU 70 HB2 -0.14 0.01 0.20 -0.04 2.09 2.13 2yuyA14 GLU 70 HG2 -0.58 0.01 0.02 -0.04 2.34 1.76 2yuyA14 GLY 71 H -0.78 0.13 0.33 -0.55 8.43 7.57 2yuyA14 GLY 71 HA2 0.09 0.05 0.31 -0.51 4.01 3.94 2yuyA14 GLY 71 HA3 -0.08 0.21 0.85 -0.51 4.01 4.47 2yuyA14 GLY 72 H 0.18 0.24 0.11 -0.55 8.43 8.42 2yuyA14 GLY 72 HA2 0.13 0.29 0.74 -0.51 4.01 4.67 2yuyA14 GLY 72 HA3 0.16 -0.12 0.40 -0.51 4.01 3.94 2yuyA14 PRO 73 HA 0.08 0.24 0.66 -0.51 4.44 4.92 2yuyA14 PRO 73 HB3 0.14 0.04 0.24 -0.04 2.02 2.40 2yuyA14 PRO 73 HG3 0.32 0.30 0.16 -0.04 2.03 2.77 2yuyA14 PRO 73 HD3 0.18 0.29 0.31 -0.04 3.65 4.38 2yuyA14 PRO 73 HB2 0.08 0.08 0.19 -0.04 2.28 2.59 2yuyA14 PRO 73 HG2 0.33 -0.06 0.22 -0.04 2.03 2.48 2yuyA14 PRO 73 HD2 0.23 -0.10 0.39 -0.04 3.68 4.15 2yuyA14 ALA 74 H 0.14 0.05 0.17 -0.55 8.40 8.22 2yuyA14 ALA 74 HA -0.15 0.17 0.36 -0.75 4.34 3.96 2yuyA14 ALA 74 HB3 -0.09 0.01 0.09 -0.04 1.41 1.38 2yuyA14 PHE 75 H 0.24 -0.05 -0.34 -0.55 8.34 7.63 2yuyA14 PHE 75 HA 0.00 0.17 0.29 -0.75 4.62 4.33 2yuyA14 PHE 75 HB3 0.03 -0.08 0.06 -0.04 3.06 3.04 2yuyA14 PHE 75 HD2 0.02 0.06 0.00 -0.04 7.28 7.32 2yuyA14 PHE 75 HE2 0.01 0.04 -0.02 -0.04 7.38 7.37 2yuyA14 PHE 75 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2yuyA14 PHE 75 HB2 0.04 0.16 0.06 -0.04 3.15 3.36 2yuyA14 GLU 76 H 0.02 0.22 -0.31 -0.55 8.60 7.97 2yuyA14 GLU 76 HA -0.53 0.08 0.53 -0.75 4.29 3.62 2yuyA14 GLU 76 HB3 -0.11 -0.02 0.06 -0.04 1.99 1.87 2yuyA14 GLU 76 HG3 0.09 0.10 0.07 -0.04 2.34 2.55 2yuyA14 GLU 76 HB2 -0.04 0.01 0.23 -0.04 2.09 2.24 2yuyA14 GLU 76 HG2 0.04 -0.17 0.02 -0.04 2.34 2.18 2yuyA14 ALA 77 H -0.07 0.92 0.20 -0.55 8.40 8.90 2yuyA14 ALA 77 HA -0.09 -0.02 0.41 -0.75 4.34 3.89 2yuyA14 ALA 77 HB3 -0.11 -0.06 0.10 -0.04 1.41 1.30 2yuyA14 GLY 78 H -0.14 0.18 -0.91 -0.55 8.43 7.02 2yuyA14 GLY 78 HA2 -0.12 0.08 0.25 -0.51 4.01 3.71 2yuyA14 GLY 78 HA3 -0.09 0.10 0.78 -0.51 4.01 4.29 2yuyA14 LEU 79 H -0.09 0.58 0.08 -0.55 8.37 8.39 2yuyA14 LEU 79 HA -0.09 0.09 0.46 -0.75 4.35 4.06 2yuyA14 LEU 79 HB3 -0.14 -0.14 -0.13 -0.04 1.64 1.19 2yuyA14 LEU 79 HG -0.14 -0.06 0.06 -0.04 1.64 1.46 2yuyA14 LEU 79 HD13 -0.23 0.00 -0.14 -0.04 0.93 0.52 2yuyA14 LEU 79 HD23 -0.57 -0.02 -0.05 -0.04 0.89 0.20 2yuyA14 LEU 79 HB2 -0.20 0.01 0.04 -0.04 1.64 1.44 2yuyA14 CYS 80 H -0.03 0.14 0.09 -0.55 8.50 8.15 2yuyA14 CYS 80 HA 0.05 0.14 0.53 -0.75 4.58 4.55 2yuyA14 CYS 80 HB3 0.02 0.06 0.07 -0.04 2.97 3.08 2yuyA14 CYS 80 HB2 0.01 0.12 -0.27 -0.04 2.97 2.79 2yuyA14 THR 81 H 0.05 0.20 0.10 -0.55 8.28 8.08 2yuyA14 THR 81 HA 0.08 0.14 0.76 -0.75 4.39 4.62 2yuyA14 THR 81 HB 0.06 0.00 0.01 -0.04 4.32 4.35 2yuyA14 THR 81 HG23 0.08 0.03 -0.15 -0.04 1.22 1.14 2yuyA14 GLY 82 H 0.13 0.32 0.05 -0.55 8.43 8.38 2yuyA14 GLY 82 HA2 0.24 0.07 0.30 -0.51 4.01 4.11 2yuyA14 GLY 82 HA3 0.11 0.12 0.49 -0.51 4.01 4.23 2yuyA14 ASP 83 H 0.03 0.04 -0.69 -0.55 8.40 7.23 2yuyA14 ASP 83 HA -0.10 0.11 0.62 -0.75 4.63 4.51 2yuyA14 ASP 83 HB3 -0.08 0.02 -0.02 -0.04 2.70 2.58 2yuyA14 ASP 83 HB2 -0.06 -0.02 -0.01 -0.04 2.71 2.59 2yuyA14 ARG 84 H -0.37 0.14 0.21 -0.55 8.46 7.89 2yuyA14 ARG 84 HA -0.52 0.19 1.03 -0.75 4.34 4.29 2yuyA14 ARG 84 HB3 -2.50 -0.03 0.00 -0.04 1.80 -0.77 2yuyA14 ARG 84 HG3 -0.25 -0.08 0.02 -0.04 1.67 1.32 2yuyA14 ARG 84 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.10 2yuyA14 ARG 84 HB2 -0.53 0.07 0.05 -0.04 1.90 1.46 2yuyA14 ARG 84 HG2 -0.42 0.02 0.12 -0.04 1.67 1.34 2yuyA14 ARG 84 HD2 -0.08 0.02 -0.07 -0.04 3.22 3.05 2yuyA14 ILE 85 H -0.10 0.64 0.37 -0.55 8.25 8.61 2yuyA14 ILE 85 HA -0.06 0.24 0.87 -0.75 4.18 4.47 2yuyA14 ILE 85 HB 0.04 -0.07 0.08 -0.04 1.89 1.91 2yuyA14 ILE 85 HG13 0.13 -0.01 -0.09 -0.04 1.21 1.19 2yuyA14 ILE 85 HG23 0.01 -0.05 0.02 -0.04 0.93 0.87 2yuyA14 ILE 85 HD13 -0.02 0.00 -0.26 -0.04 0.88 0.56 2yuyA14 ILE 85 HG12 0.05 0.05 -0.06 -0.04 1.49 1.49 2yuyA14 ILE 86 H -0.03 0.48 0.45 -0.55 8.25 8.60 2yuyA14 ILE 86 HA -0.00 0.16 1.01 -0.75 4.18 4.59 2yuyA14 ILE 86 HB -0.01 -0.03 0.03 -0.04 1.89 1.83 2yuyA14 ILE 86 HG13 -0.03 -0.08 0.01 -0.04 1.21 1.07 2yuyA14 ILE 86 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 2yuyA14 ILE 86 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 2yuyA14 ILE 86 HG12 -0.04 0.23 0.06 -0.04 1.49 1.70 2yuyA14 LYS 87 H -0.02 0.26 0.35 -0.55 8.42 8.46 2yuyA14 LYS 87 HA -0.00 0.07 0.97 -0.75 4.32 4.61 2yuyA14 LYS 87 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.72 2yuyA14 LYS 87 HG3 -0.01 -0.02 -0.60 -0.04 1.46 0.80 2yuyA14 LYS 87 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 2yuyA14 LYS 87 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.79 2yuyA14 LYS 87 HB2 -0.02 0.07 0.03 -0.04 1.87 1.91 2yuyA14 LYS 87 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 2yuyA14 LYS 87 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 2yuyA14 LYS 87 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2yuyA14 VAL 88 H -0.00 -0.03 0.10 -0.55 8.24 7.76 2yuyA14 VAL 88 HA -0.01 0.25 0.76 -0.75 4.13 4.38 2yuyA14 VAL 88 HB 0.01 -0.01 -0.12 -0.04 2.12 1.96 2yuyA14 VAL 88 HG13 0.01 0.05 -0.17 -0.04 0.97 0.82 2yuyA14 VAL 88 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 2yuyA14 ASN 89 H -0.02 0.62 0.19 -0.55 8.53 8.77 2yuyA14 ASN 89 HA -0.01 0.03 0.37 -0.75 4.76 4.39 2yuyA14 ASN 89 HB3 0.01 0.06 0.23 -0.04 2.79 3.05 2yuyA14 ASN 89 HD21 0.01 0.05 0.13 -0.04 7.03 7.17 2yuyA14 ASN 89 HD22 -0.00 -0.02 0.15 -0.04 7.74 7.83 2yuyA14 ASN 89 HB2 0.01 0.03 -0.36 -0.04 2.88 2.52 2yuyA14 GLY 90 H -0.01 -0.10 -0.61 -0.55 8.43 7.17 2yuyA14 GLY 90 HA2 -0.01 -0.08 0.22 -0.51 4.01 3.63 2yuyA14 GLY 90 HA3 -0.00 0.14 0.38 -0.51 4.01 4.01 2yuyA14 GLU 91 H 0.00 0.35 -0.08 -0.55 8.60 8.32 2yuyA14 GLU 91 HA 0.00 0.22 0.92 -0.75 4.29 4.68 2yuyA14 GLU 91 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 2yuyA14 GLU 91 HG3 0.01 -0.03 0.01 -0.04 2.34 2.28 2yuyA14 GLU 91 HB2 0.01 0.18 0.03 -0.04 2.09 2.27 2yuyA14 GLU 91 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 2yuyA14 SER 92 H 0.00 -0.29 0.03 -0.55 8.46 7.65 2yuyA14 SER 92 HA 0.00 -0.07 0.51 -0.75 4.49 4.18 2yuyA14 SER 92 HB3 0.01 -0.09 0.12 -0.04 3.93 3.92 2yuyA14 SER 92 HB2 0.01 0.27 0.09 -0.04 3.95 4.28 2yuyA14 VAL 93 H 0.01 0.39 0.33 -0.55 8.24 8.43 2yuyA14 VAL 93 HA 0.02 0.17 0.75 -0.75 4.13 4.33 2yuyA14 VAL 93 HB 0.05 -0.10 0.01 -0.04 2.12 2.03 2yuyA14 VAL 93 HG13 0.02 -0.08 -0.53 -0.04 0.97 0.34 2yuyA14 VAL 93 HG23 0.03 -0.05 0.04 -0.04 0.95 0.93 2yuyA14 ILE 94 H 0.02 0.01 0.15 -0.55 8.25 7.88 2yuyA14 ILE 94 HA 0.03 -0.00 0.45 -0.75 4.18 3.91 2yuyA14 ILE 94 HB 0.01 0.02 0.15 -0.04 1.89 2.03 2yuyA14 ILE 94 HG13 0.02 -0.01 0.12 -0.04 1.21 1.29 2yuyA14 ILE 94 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 2yuyA14 ILE 94 HD13 0.01 0.01 0.13 -0.04 0.88 0.99 2yuyA14 ILE 94 HG12 0.02 0.04 0.07 -0.04 1.49 1.58 2yuyA14 GLY 95 H 0.03 0.12 0.22 -0.55 8.43 8.25 2yuyA14 GLY 95 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2yuyA14 GLY 95 HA3 0.01 0.18 0.70 -0.51 4.01 4.39 2yuyA14 LYS 96 H 0.03 0.68 -0.27 -0.55 8.42 8.30 2yuyA14 LYS 96 HA 0.02 0.12 0.57 -0.75 4.32 4.28 2yuyA14 LYS 96 HB3 0.02 -0.29 0.04 -0.04 1.79 1.52 2yuyA14 LYS 96 HG3 0.02 0.16 -0.21 -0.04 1.46 1.39 2yuyA14 LYS 96 HD3 0.01 -0.23 -0.18 -0.04 1.68 1.23 2yuyA14 LYS 96 HE3 0.00 -0.07 -0.08 -0.04 2.99 2.81 2yuyA14 LYS 96 HB2 0.03 0.09 0.14 -0.04 1.87 2.09 2yuyA14 LYS 96 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.31 2yuyA14 LYS 96 HD2 0.01 0.16 0.02 -0.04 1.69 1.85 2yuyA14 LYS 96 HE2 0.00 -0.04 -0.10 -0.04 2.99 2.81 2yuyA14 THR 97 H 0.04 0.11 0.04 -0.55 8.28 7.92 2yuyA14 THR 97 HA 0.12 0.26 0.88 -0.75 4.39 4.90 2yuyA14 THR 97 HB 0.04 0.13 -0.02 -0.04 4.32 4.43 2yuyA14 THR 97 HG23 0.08 -0.03 0.10 -0.04 1.22 1.33 2yuyA14 TYR 98 H 0.14 0.29 -0.27 -0.55 8.29 7.90 2yuyA14 TYR 98 HA -0.01 0.05 0.32 -0.75 4.56 4.16 2yuyA14 TYR 98 HB3 -0.19 0.17 -0.24 -0.04 2.98 2.68 2yuyA14 TYR 98 HD2 -0.60 -0.02 -0.01 -0.04 7.15 6.48 2yuyA14 TYR 98 HE2 -0.09 0.00 -0.11 -0.04 6.85 6.62 2yuyA14 TYR 98 HB2 -0.03 0.18 -0.05 -0.04 3.06 3.12 2yuyA14 SER 99 H -0.10 0.42 0.44 -0.55 8.46 8.68 2yuyA14 SER 99 HA -0.64 0.02 0.31 -0.75 4.49 3.42 2yuyA14 SER 99 HB3 -0.10 0.02 0.11 -0.04 3.93 3.91 2yuyA14 SER 99 HB2 -0.05 0.04 -0.07 -0.04 3.95 3.83 2yuyA14 GLN 100 H -0.05 0.01 -1.04 -0.55 8.47 6.84 2yuyA14 GLN 100 HA -0.04 0.15 0.38 -0.75 4.36 4.10 2yuyA14 GLN 100 HB3 -0.00 0.14 -0.07 -0.04 2.02 2.05 2yuyA14 GLN 100 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 2yuyA14 GLN 100 HE21 0.01 -0.06 0.06 -0.04 6.97 6.94 2yuyA14 GLN 100 HE22 0.01 0.12 0.01 -0.04 7.69 7.79 2yuyA14 GLN 100 HB2 0.00 -0.32 -0.00 -0.04 2.15 1.78 2yuyA14 GLN 100 HG2 -0.00 0.08 0.00 -0.04 2.40 2.43 2yuyA14 VAL 101 H -0.04 0.06 -0.07 -0.55 8.24 7.65 2yuyA14 VAL 101 HA -0.01 0.11 0.35 -0.75 4.13 3.83 2yuyA14 VAL 101 HB 0.02 -0.02 -0.07 -0.04 2.12 2.01 2yuyA14 VAL 101 HG13 0.02 0.00 -0.03 -0.04 0.97 0.93 2yuyA14 VAL 101 HG23 0.02 -0.04 0.01 -0.04 0.95 0.90 2yuyA14 ILE 102 H -0.22 0.63 -0.44 -0.55 8.25 7.67 2yuyA14 ILE 102 HA -0.10 -0.02 0.26 -0.75 4.18 3.57 2yuyA14 ILE 102 HB -0.39 0.16 0.03 -0.04 1.89 1.65 2yuyA14 ILE 102 HG13 -1.53 -0.01 -0.19 -0.04 1.21 -0.56 2yuyA14 ILE 102 HG23 -0.15 -0.00 -0.14 -0.04 0.93 0.60 2yuyA14 ILE 102 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 2yuyA14 ILE 102 HG12 -0.77 -0.02 -0.32 -0.04 1.49 0.33 2yuyA14 ALA 103 H -0.09 0.52 -0.20 -0.55 8.40 8.09 2yuyA14 ALA 103 HA -0.02 0.00 0.36 -0.75 4.34 3.93 2yuyA14 ALA 103 HB3 -0.02 0.06 0.10 -0.04 1.41 1.50 2yuyA14 LEU 104 H -0.01 0.31 -0.31 -0.55 8.37 7.81 2yuyA14 LEU 104 HA 0.02 0.06 0.24 -0.75 4.35 3.92 2yuyA14 LEU 104 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.50 2yuyA14 LEU 104 HG -0.00 0.11 0.00 -0.04 1.64 1.71 2yuyA14 LEU 104 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2yuyA14 LEU 104 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2yuyA14 LEU 104 HB2 0.01 0.16 0.11 -0.04 1.64 1.87 2yuyA14 ILE 105 H 0.03 0.44 -0.33 -0.55 8.25 7.84 2yuyA14 ILE 105 HA 0.12 0.01 0.42 -0.75 4.18 3.98 2yuyA14 ILE 105 HB 0.07 0.16 0.13 -0.04 1.89 2.22 2yuyA14 ILE 105 HG13 0.05 0.03 -0.08 -0.04 1.21 1.16 2yuyA14 ILE 105 HG23 0.30 -0.03 -0.16 -0.04 0.93 1.00 2yuyA14 ILE 105 HD13 0.08 -0.05 -0.15 -0.04 0.88 0.72 2yuyA14 ILE 105 HG12 0.07 -0.06 -0.09 -0.04 1.49 1.37 2yuyA14 GLN 106 H 0.05 0.53 -0.02 -0.55 8.47 8.49 2yuyA14 GLN 106 HA 0.04 0.06 0.44 -0.75 4.36 4.15 2yuyA14 GLN 106 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 2yuyA14 GLN 106 HG3 -0.01 0.00 -0.12 -0.04 2.39 2.22 2yuyA14 GLN 106 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.81 2yuyA14 GLN 106 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.56 2yuyA14 GLN 106 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 2yuyA14 GLN 106 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.29 2yuyA14 ASN 107 H 0.04 0.66 -0.32 -0.55 8.53 8.36 2yuyA14 ASN 107 HA 0.02 0.13 0.95 -0.75 4.76 5.11 2yuyA14 ASN 107 HB3 0.02 -0.08 0.21 -0.04 2.79 2.90 2yuyA14 ASN 107 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 2yuyA14 ASN 107 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.68 2yuyA14 ASN 107 HB2 0.02 0.10 0.01 -0.04 2.88 2.96 2yuyA14 SER 108 H 0.12 0.37 -0.47 -0.55 8.46 7.94 2yuyA14 SER 108 HA 0.06 -0.01 0.61 -0.75 4.49 4.40 2yuyA14 SER 108 HB3 0.11 -0.04 0.44 -0.04 3.93 4.39 2yuyA14 SER 108 HB2 0.23 0.28 0.27 -0.04 3.95 4.69 2yuyA14 ASP 109 H 0.06 -0.02 -0.59 -0.55 8.40 7.31 2yuyA14 ASP 109 HA 0.04 -0.01 0.26 -0.75 4.63 4.17 2yuyA14 ASP 109 HB3 0.05 0.04 0.41 -0.04 2.70 3.17 2yuyA14 ASP 109 HB2 0.04 0.05 -0.29 -0.04 2.71 2.46 2yuyA14 THR 110 H 0.04 0.08 0.17 -0.55 8.28 8.02 2yuyA14 THR 110 HA 0.03 0.08 0.39 -0.75 4.39 4.14 2yuyA14 THR 110 HB 0.04 -0.03 0.11 -0.04 4.32 4.40 2yuyA14 THR 110 HG23 0.03 -0.00 0.03 -0.04 1.22 1.24 2yuyA14 THR 111 H 0.09 0.04 -0.43 -0.55 8.28 7.43 2yuyA14 THR 111 HA 0.21 0.11 1.12 -0.75 4.39 5.08 2yuyA14 THR 111 HB 0.04 -0.08 0.03 -0.04 4.32 4.26 2yuyA14 THR 111 HG23 0.06 0.00 -0.13 -0.04 1.22 1.11 2yuyA14 LEU 112 H -0.00 0.27 0.25 -0.55 8.37 8.33 2yuyA14 LEU 112 HA 0.01 0.16 0.69 -0.75 4.35 4.45 2yuyA14 LEU 112 HB3 -0.86 -0.12 -0.03 -0.04 1.64 0.59 2yuyA14 LEU 112 HG -0.04 0.04 -0.01 -0.04 1.64 1.59 2yuyA14 LEU 112 HD13 -0.36 -0.06 -0.20 -0.04 0.93 0.27 2yuyA14 LEU 112 HD23 -0.03 0.00 -0.20 -0.04 0.89 0.62 2yuyA14 LEU 112 HB2 0.15 0.33 -0.06 -0.04 1.64 2.02 2yuyA14 GLU 113 H -0.03 0.21 0.18 -0.55 8.60 8.42 2yuyA14 GLU 113 HA -0.08 0.20 0.99 -0.75 4.29 4.63 2yuyA14 GLU 113 HB3 -0.03 -0.14 0.16 -0.04 1.99 1.94 2yuyA14 GLU 113 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.25 2yuyA14 GLU 113 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 2yuyA14 GLU 113 HG2 -0.05 0.16 0.00 -0.04 2.34 2.42 2yuyA14 LEU 114 H -0.11 0.64 0.39 -0.55 8.37 8.74 2yuyA14 LEU 114 HA -0.06 0.17 0.96 -0.75 4.35 4.67 2yuyA14 LEU 114 HB3 -0.12 -0.07 0.06 -0.04 1.64 1.48 2yuyA14 LEU 114 HG -0.15 0.04 -0.36 -0.04 1.64 1.14 2yuyA14 LEU 114 HD13 -0.49 -0.01 -0.14 -0.04 0.93 0.25 2yuyA14 LEU 114 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 2yuyA14 LEU 114 HB2 -0.19 0.02 0.01 -0.04 1.64 1.45 2yuyA14 SER 115 H -0.06 0.23 0.21 -0.55 8.46 8.30 2yuyA14 SER 115 HA -0.06 0.36 0.92 -0.75 4.49 4.96 2yuyA14 SER 115 HB3 -0.03 0.14 0.11 -0.04 3.93 4.10 2yuyA14 SER 115 HB2 -0.03 -0.33 0.21 -0.04 3.95 3.76 2yuyA14 VAL 116 H -0.06 0.51 0.30 -0.55 8.24 8.43 2yuyA14 VAL 116 HA -0.07 0.24 1.03 -0.75 4.13 4.57 2yuyA14 VAL 116 HB -0.09 -0.08 0.14 -0.04 2.12 2.05 2yuyA14 VAL 116 HG13 -0.10 0.00 -0.34 -0.04 0.97 0.49 2yuyA14 VAL 116 HG23 -0.08 0.00 -0.12 -0.04 0.95 0.72 2yuyA14 MET 117 H -0.07 0.15 0.12 -0.55 8.47 8.12 2yuyA14 MET 117 HA -0.03 0.18 0.86 -0.75 4.52 4.77 2yuyA14 MET 117 HB3 -0.03 0.02 0.01 -0.04 2.03 2.00 2yuyA14 MET 117 HG3 -0.05 -0.07 -0.03 -0.04 2.56 2.36 2yuyA14 MET 117 HE3 -0.10 0.05 -0.12 -0.04 2.10 1.89 2yuyA14 MET 117 HB2 -0.02 0.04 0.21 -0.04 2.15 2.34 2yuyA14 MET 117 HG2 -0.03 0.01 -0.02 -0.04 2.63 2.55 2yuyA14 PRO 118 HA -0.02 0.10 0.56 -0.51 4.44 4.57 2yuyA14 PRO 118 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 2yuyA14 PRO 118 HG3 -0.05 -0.01 -0.00 -0.04 2.03 1.92 2yuyA14 PRO 118 HD3 -0.06 -0.12 -0.05 -0.04 3.65 3.37 2yuyA14 PRO 118 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.21 2yuyA14 PRO 118 HG2 -0.04 0.15 -0.03 -0.04 2.03 2.07 2yuyA14 PRO 118 HD2 -0.04 0.20 -0.09 -0.04 3.68 3.71 2yuyA14 LYS 119 H -0.00 0.10 0.09 -0.55 8.42 8.06 2yuyA14 LYS 119 HA -0.01 0.26 0.70 -0.75 4.32 4.52 2yuyA14 LYS 119 HB3 0.00 -0.02 0.19 -0.04 1.79 1.92 2yuyA14 LYS 119 HG3 -0.00 0.01 -0.13 -0.04 1.46 1.30 2yuyA14 LYS 119 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 2yuyA14 LYS 119 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2yuyA14 LYS 119 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 2yuyA14 LYS 119 HG2 -0.01 0.22 -0.03 -0.04 1.46 1.60 2yuyA14 LYS 119 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 2yuyA14 LYS 119 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 2yuyA14 ASP 120 H -0.00 0.11 -0.08 -0.55 8.40 7.88 2yuyA14 ASP 120 HA 0.01 0.08 0.66 -0.75 4.63 4.62 2yuyA14 ASP 120 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 2yuyA14 ASP 120 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 2yuyA14 SER 121 H 0.00 0.15 0.20 -0.55 8.46 8.27 2yuyA14 SER 121 HA -0.00 0.13 0.52 -0.75 4.49 4.38 2yuyA14 SER 121 HB3 0.00 0.17 0.01 -0.04 3.93 4.07 2yuyA14 SER 121 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 2yuyA14 GLY 122 H 0.01 -0.05 0.04 -0.55 8.43 7.88 2yuyA14 GLY 122 HA2 0.01 -0.02 0.28 -0.51 4.01 3.78 2yuyA14 GLY 122 HA3 0.01 0.14 0.43 -0.51 4.01 4.08 2yuyA14 PRO 123 HA 0.01 0.15 0.54 -0.51 4.44 4.62 2yuyA14 PRO 123 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 2yuyA14 PRO 123 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2yuyA14 PRO 123 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 2yuyA14 PRO 123 HB2 0.01 0.01 -0.15 -0.04 2.28 2.11 2yuyA14 PRO 123 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2yuyA14 PRO 123 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 2yuyA14 SER 124 H 0.01 0.10 -0.01 -0.55 8.46 8.01 2yuyA14 SER 124 HA 0.01 0.00 0.36 -0.75 4.49 4.11 2yuyA14 SER 124 HB3 0.00 0.14 0.29 -0.04 3.93 4.32 2yuyA14 SER 124 HB2 0.00 0.07 -0.38 -0.04 3.95 3.61 2yuyA14 SER 125 H 0.00 0.94 0.06 -0.55 8.46 8.91 2yuyA14 SER 125 HA 0.01 0.09 0.65 -0.75 4.49 4.48 2yuyA14 SER 125 HB3 0.00 0.02 -0.03 -0.04 3.93 3.89 2yuyA14 SER 125 HB2 0.00 0.02 -0.23 -0.04 3.95 3.71 2yuyA14 GLY 126 H 0.00 0.18 0.01 -0.55 8.43 8.07 2yuyA14 GLY 126 HA2 0.00 0.05 0.16 -0.51 4.01 3.71 2yuyA14 GLY 126 HA3 0.00 0.28 0.71 -0.51 4.01 4.50