============================================================================= 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 3.299 1.763 11.611 -99.200 -91.000 PHE 23 1.000 3.212 -2.534 6.663 -99.200 -91.000 HIS 27 0.900 1.321 -3.271 -8.011 -99.200 -91.000 PHE 28 1.000 7.844 -0.458 -13.652 -99.200 -91.000 TYR 31 0.840 0.589 4.831 -9.572 -99.200 -91.000 PHE 39 1.000 7.231 22.359 -0.741 -99.200 -91.000 TYR 41 0.840 14.859 15.513 2.137 -99.200 -91.000 PHE 64 1.000 -0.915 -7.603 -5.013 -99.200 -91.000 PHE 75 1.000 8.513 -11.906 13.398 -99.200 -91.000 TYR 98 0.840 2.255 3.444 -2.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuyA12 GLY 1 HA2 -0.00 -0.07 0.23 -0.51 4.01 3.66 2yuyA12 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.59 2yuyA12 SER 2 H -0.00 0.25 0.16 -0.55 8.46 8.32 2yuyA12 SER 2 HA -0.00 0.08 0.40 -0.75 4.49 4.21 2yuyA12 SER 2 HB3 -0.00 0.26 -0.14 -0.04 3.93 4.01 2yuyA12 SER 2 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.98 2yuyA12 SER 3 H -0.00 0.30 0.02 -0.55 8.46 8.23 2yuyA12 SER 3 HA -0.01 0.05 0.61 -0.75 4.49 4.39 2yuyA12 SER 3 HB3 -0.01 0.00 0.12 -0.04 3.93 4.01 2yuyA12 SER 3 HB2 -0.00 -0.04 -0.12 -0.04 3.95 3.74 2yuyA12 GLY 4 H -0.01 0.08 0.06 -0.55 8.43 8.02 2yuyA12 GLY 4 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.84 2yuyA12 GLY 4 HA3 -0.01 0.14 0.47 -0.51 4.01 4.10 2yuyA12 SER 5 H -0.01 0.01 0.17 -0.55 8.46 8.09 2yuyA12 SER 5 HA -0.00 0.18 0.56 -0.75 4.49 4.46 2yuyA12 SER 5 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.81 2yuyA12 SER 5 HB2 -0.01 0.03 -0.32 -0.04 3.95 3.61 2yuyA12 SER 6 H -0.01 -0.00 0.16 -0.55 8.46 8.07 2yuyA12 SER 6 HA -0.00 0.08 0.34 -0.75 4.49 4.15 2yuyA12 SER 6 HB3 -0.01 0.06 -0.20 -0.04 3.93 3.75 2yuyA12 SER 6 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.96 2yuyA12 GLY 7 H -0.00 0.12 0.08 -0.55 8.43 8.08 2yuyA12 GLY 7 HA2 -0.00 0.12 0.44 -0.51 4.01 4.05 2yuyA12 GLY 7 HA3 -0.00 0.01 0.40 -0.51 4.01 3.92 2yuyA12 GLY 8 H -0.01 0.70 -0.10 -0.55 8.43 8.47 2yuyA12 GLY 8 HA2 -0.01 0.02 0.31 -0.51 4.01 3.83 2yuyA12 GLY 8 HA3 -0.01 0.07 0.44 -0.51 4.01 4.01 2yuyA12 PRO 9 HA -0.02 0.18 0.53 -0.51 4.44 4.62 2yuyA12 PRO 9 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 2yuyA12 PRO 9 HG3 -0.01 -0.08 0.06 -0.04 2.03 1.96 2yuyA12 PRO 9 HD3 -0.01 0.09 0.10 -0.04 3.65 3.79 2yuyA12 PRO 9 HB2 -0.02 0.02 -0.09 -0.04 2.28 2.15 2yuyA12 PRO 9 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 2yuyA12 PRO 9 HD2 -0.01 0.13 0.16 -0.04 3.68 3.92 2yuyA12 LYS 10 H -0.03 0.36 0.22 -0.55 8.42 8.41 2yuyA12 LYS 10 HA -0.03 0.17 0.89 -0.75 4.32 4.60 2yuyA12 LYS 10 HB3 -0.02 0.07 0.03 -0.04 1.79 1.84 2yuyA12 LYS 10 HG3 -0.05 0.07 -0.45 -0.04 1.46 0.99 2yuyA12 LYS 10 HD3 -0.02 -0.08 -0.10 -0.04 1.68 1.44 2yuyA12 LYS 10 HE3 -0.05 0.13 -0.19 -0.04 2.99 2.84 2yuyA12 LYS 10 HB2 -0.03 0.07 0.01 -0.04 1.87 1.88 2yuyA12 LYS 10 HG2 -0.04 -0.29 0.03 -0.04 1.46 1.12 2yuyA12 LYS 10 HD2 -0.03 0.07 -0.07 -0.04 1.69 1.63 2yuyA12 LYS 10 HE2 -0.06 -0.14 -0.23 -0.04 2.99 2.51 2yuyA12 THR 11 H -0.04 0.21 0.15 -0.55 8.28 8.06 2yuyA12 THR 11 HA -0.06 0.23 0.93 -0.75 4.39 4.74 2yuyA12 THR 11 HB -0.04 0.00 0.08 -0.04 4.32 4.33 2yuyA12 THR 11 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.12 2yuyA12 VAL 12 H -0.08 0.42 0.09 -0.55 8.24 8.12 2yuyA12 VAL 12 HA -0.07 0.26 0.94 -0.75 4.13 4.50 2yuyA12 VAL 12 HB -0.14 -0.01 -0.14 -0.04 2.12 1.78 2yuyA12 VAL 12 HG13 -0.08 0.07 -0.29 -0.04 0.97 0.63 2yuyA12 VAL 12 HG23 -0.13 -0.04 -0.24 -0.04 0.95 0.50 2yuyA12 THR 13 H -0.07 0.23 0.17 -0.55 8.28 8.07 2yuyA12 THR 13 HA -0.08 0.14 0.91 -0.75 4.39 4.60 2yuyA12 THR 13 HB -0.04 0.03 0.06 -0.04 4.32 4.34 2yuyA12 THR 13 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 2yuyA12 LEU 14 H -0.08 0.24 0.25 -0.55 8.37 8.23 2yuyA12 LEU 14 HA 0.01 0.13 0.85 -0.75 4.35 4.58 2yuyA12 LEU 14 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.61 2yuyA12 LEU 14 HG -0.08 0.08 -0.23 -0.04 1.64 1.37 2yuyA12 LEU 14 HD13 -0.27 -0.02 -0.30 -0.04 0.93 0.29 2yuyA12 LEU 14 HD23 -0.10 -0.08 0.05 -0.04 0.89 0.72 2yuyA12 LEU 14 HB2 -0.37 0.14 0.10 -0.04 1.64 1.47 2yuyA12 LYS 15 H 0.19 0.15 0.14 -0.55 8.42 8.34 2yuyA12 LYS 15 HA 0.19 0.19 1.07 -0.75 4.32 5.01 2yuyA12 LYS 15 HB3 0.08 0.12 -0.03 -0.04 1.79 1.92 2yuyA12 LYS 15 HG3 0.05 -0.02 -0.16 -0.04 1.46 1.29 2yuyA12 LYS 15 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 2yuyA12 LYS 15 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2yuyA12 LYS 15 HB2 0.10 -0.05 0.07 -0.04 1.87 1.94 2yuyA12 LYS 15 HG2 0.06 0.04 -0.38 -0.04 1.46 1.14 2yuyA12 LYS 15 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 2yuyA12 LYS 15 HE2 0.02 0.00 -0.06 -0.04 2.99 2.92 2yuyA12 ARG 16 H 0.25 0.70 0.33 -0.55 8.46 9.18 2yuyA12 ARG 16 HA -0.57 -0.05 0.35 -0.75 4.34 3.32 2yuyA12 ARG 16 HB3 -0.02 -0.13 0.21 -0.04 1.80 1.82 2yuyA12 ARG 16 HG3 -0.38 0.07 -0.00 -0.04 1.67 1.31 2yuyA12 ARG 16 HD3 -0.04 0.19 -0.01 -0.04 3.22 3.32 2yuyA12 ARG 16 HB2 0.02 0.32 0.21 -0.04 1.90 2.41 2yuyA12 ARG 16 HG2 -0.13 -0.07 -0.09 -0.04 1.67 1.35 2yuyA12 ARG 16 HD2 -0.24 -0.02 0.01 -0.04 3.22 2.93 2yuyA12 THR 17 H -0.30 0.13 0.22 -0.55 8.28 7.78 2yuyA12 THR 17 HA -0.02 0.14 0.69 -0.75 4.39 4.45 2yuyA12 THR 17 HB -0.01 -0.09 -0.04 -0.04 4.32 4.14 2yuyA12 THR 17 HG23 0.07 -0.01 0.06 -0.04 1.22 1.30 2yuyA12 SER 18 H -0.02 0.08 0.12 -0.55 8.46 8.09 2yuyA12 SER 18 HA -0.04 0.08 0.34 -0.75 4.49 4.12 2yuyA12 SER 18 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.91 2yuyA12 SER 18 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.06 2yuyA12 GLN 19 H -0.05 0.07 -0.15 -0.55 8.47 7.80 2yuyA12 GLN 19 HA -0.09 0.25 0.93 -0.75 4.36 4.70 2yuyA12 GLN 19 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.91 2yuyA12 GLN 19 HG3 -0.06 -0.02 0.01 -0.04 2.39 2.28 2yuyA12 GLN 19 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.86 2yuyA12 GLN 19 HE22 -0.04 0.01 0.02 -0.04 7.69 7.64 2yuyA12 GLN 19 HB2 -0.04 -0.00 -0.13 -0.04 2.15 1.94 2yuyA12 GLN 19 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.25 2yuyA12 GLY 20 H -0.13 0.19 0.10 -0.55 8.43 8.04 2yuyA12 GLY 20 HA2 -0.13 0.09 0.31 -0.51 4.01 3.76 2yuyA12 GLY 20 HA3 -0.08 -0.01 0.45 -0.51 4.01 3.86 2yuyA12 PHE 21 H 0.01 0.16 0.15 -0.55 8.34 8.10 2yuyA12 PHE 21 HA 0.06 0.17 0.73 -0.75 4.62 4.84 2yuyA12 PHE 21 HB3 0.34 -0.10 0.13 -0.04 3.06 3.39 2yuyA12 PHE 21 HD2 0.08 -0.08 -0.11 -0.04 7.28 7.13 2yuyA12 PHE 21 HE2 0.05 0.11 -0.36 -0.04 7.38 7.14 2yuyA12 PHE 21 HZ 0.04 0.23 -0.34 -0.04 7.32 7.20 2yuyA12 PHE 21 HB2 -0.10 0.02 -0.09 -0.04 3.15 2.95 2yuyA12 GLY 22 H 0.06 0.23 0.13 -0.55 8.43 8.30 2yuyA12 GLY 22 HA2 0.08 0.07 0.44 -0.51 4.01 4.09 2yuyA12 GLY 22 HA3 0.19 -0.04 0.69 -0.51 4.01 4.34 2yuyA12 PHE 23 H 0.50 0.25 0.23 -0.55 8.34 8.77 2yuyA12 PHE 23 HA 0.07 0.23 0.48 -0.75 4.62 4.64 2yuyA12 PHE 23 HB3 0.07 -0.14 0.21 -0.04 3.06 3.16 2yuyA12 PHE 23 HD2 0.07 0.11 -0.02 -0.04 7.28 7.40 2yuyA12 PHE 23 HE2 -0.08 0.01 -0.12 -0.04 7.38 7.14 2yuyA12 PHE 23 HZ -0.08 0.04 -0.12 -0.04 7.32 7.11 2yuyA12 PHE 23 HB2 0.06 0.10 0.21 -0.04 3.15 3.48 2yuyA12 THR 24 H 0.20 0.28 0.36 -0.55 8.28 8.57 2yuyA12 THR 24 HA -0.29 0.12 0.52 -0.75 4.39 3.98 2yuyA12 THR 24 HB -0.06 0.16 -0.29 -0.04 4.32 4.08 2yuyA12 THR 24 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.07 2yuyA12 LEU 25 H 0.09 0.23 0.18 -0.55 8.37 8.32 2yuyA12 LEU 25 HA 0.17 0.27 0.95 -0.75 4.35 4.99 2yuyA12 LEU 25 HB3 0.19 -0.01 0.04 -0.04 1.64 1.81 2yuyA12 LEU 25 HG 0.23 0.02 -0.14 -0.04 1.64 1.70 2yuyA12 LEU 25 HD13 0.31 0.01 -0.40 -0.04 0.93 0.81 2yuyA12 LEU 25 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 2yuyA12 LEU 25 HB2 0.33 0.01 -0.04 -0.04 1.64 1.90 2yuyA12 ARG 26 H 0.17 0.41 0.25 -0.55 8.46 8.74 2yuyA12 ARG 26 HA 0.07 0.14 0.73 -0.75 4.34 4.53 2yuyA12 ARG 26 HB3 0.10 0.05 -0.05 -0.04 1.80 1.85 2yuyA12 ARG 26 HG3 0.05 0.01 -0.01 -0.04 1.67 1.68 2yuyA12 ARG 26 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.06 2yuyA12 ARG 26 HB2 0.09 -0.04 -0.26 -0.04 1.90 1.65 2yuyA12 ARG 26 HG2 0.06 -0.05 0.12 -0.04 1.67 1.76 2yuyA12 ARG 26 HD2 0.03 0.02 -0.13 -0.04 3.22 3.10 2yuyA12 HIS 27 H 0.08 0.22 0.08 -0.55 8.41 8.24 2yuyA12 HIS 27 HA 0.08 0.00 0.47 -0.75 4.63 4.43 2yuyA12 HIS 27 HB3 0.00 0.03 -0.01 -0.04 3.20 3.18 2yuyA12 HIS 27 HD2 0.10 0.12 0.02 -0.04 6.97 7.17 2yuyA12 HIS 27 HE1 0.36 -0.01 0.11 -0.04 7.75 8.16 2yuyA12 HIS 27 HB2 0.03 0.03 -0.36 -0.04 3.26 2.92 2yuyA12 PHE 28 H -0.07 0.09 0.12 -0.55 8.34 7.93 2yuyA12 PHE 28 HA -0.09 0.10 0.46 -0.75 4.62 4.33 2yuyA12 PHE 28 HB3 -0.14 0.06 0.03 -0.04 3.06 2.97 2yuyA12 PHE 28 HD2 -0.08 0.05 0.05 -0.04 7.28 7.26 2yuyA12 PHE 28 HE2 -0.05 0.04 0.03 -0.04 7.38 7.36 2yuyA12 PHE 28 HZ -0.04 0.04 0.04 -0.04 7.32 7.31 2yuyA12 PHE 28 HB2 -0.13 0.01 0.13 -0.04 3.15 3.11 2yuyA12 ILE 29 H -1.60 0.06 0.11 -0.55 8.25 6.27 2yuyA12 ILE 29 HA -0.66 0.01 0.37 -0.75 4.18 3.15 2yuyA12 ILE 29 HB -0.26 0.22 0.35 -0.04 1.89 2.16 2yuyA12 ILE 29 HG13 -0.16 -0.23 -0.51 -0.04 1.21 0.27 2yuyA12 ILE 29 HG23 -0.21 0.00 -0.08 -0.04 0.93 0.61 2yuyA12 ILE 29 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 2yuyA12 ILE 29 HG12 -0.12 0.03 -0.08 -0.04 1.49 1.28 2yuyA12 VAL 30 H -0.53 0.06 0.11 -0.55 8.24 7.34 2yuyA12 VAL 30 HA -0.39 0.05 0.56 -0.75 4.13 3.59 2yuyA12 VAL 30 HB -0.19 0.00 0.15 -0.04 2.12 2.04 2yuyA12 VAL 30 HG13 -0.04 0.07 -0.04 -0.04 0.97 0.92 2yuyA12 VAL 30 HG23 -0.15 -0.01 0.02 -0.04 0.95 0.76 2yuyA12 TYR 31 H -0.25 0.08 0.24 -0.55 8.29 7.81 2yuyA12 TYR 31 HA -0.03 0.11 0.59 -0.75 4.56 4.47 2yuyA12 TYR 31 HB3 0.00 -0.02 0.09 -0.04 2.98 3.01 2yuyA12 TYR 31 HD2 0.01 -0.01 0.10 -0.04 7.15 7.20 2yuyA12 TYR 31 HE2 -0.03 -0.11 0.03 -0.04 6.85 6.69 2yuyA12 TYR 31 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 2yuyA12 PRO 32 HA 0.07 0.11 0.55 -0.51 4.44 4.66 2yuyA12 PRO 32 HB3 0.09 -0.02 0.10 -0.04 2.02 2.15 2yuyA12 PRO 32 HG3 0.16 -0.00 0.08 -0.04 2.03 2.23 2yuyA12 PRO 32 HD3 0.39 0.02 0.25 -0.04 3.65 4.28 2yuyA12 PRO 32 HB2 0.07 0.11 0.02 -0.04 2.28 2.44 2yuyA12 PRO 32 HG2 0.09 0.07 0.06 -0.04 2.03 2.21 2yuyA12 PRO 32 HD2 0.06 -0.02 0.16 -0.04 3.68 3.84 2yuyA12 PRO 33 HA 0.01 0.18 0.44 -0.51 4.44 4.57 2yuyA12 PRO 33 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2yuyA12 PRO 33 HG3 0.03 0.09 0.07 -0.04 2.03 2.17 2yuyA12 PRO 33 HD3 0.04 0.18 0.22 -0.04 3.65 4.06 2yuyA12 PRO 33 HB2 0.02 -0.01 0.12 -0.04 2.28 2.37 2yuyA12 PRO 33 HG2 0.03 -0.09 0.01 -0.04 2.03 1.94 2yuyA12 PRO 33 HD2 0.04 0.02 0.15 -0.04 3.68 3.85 2yuyA12 GLU 34 H 0.01 0.25 0.14 -0.55 8.60 8.46 2yuyA12 GLU 34 HA 0.02 0.19 0.94 -0.75 4.29 4.70 2yuyA12 GLU 34 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 2yuyA12 GLU 34 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 2yuyA12 GLU 34 HB2 0.02 0.02 -0.02 -0.04 2.09 2.06 2yuyA12 GLU 34 HG2 0.01 -0.04 0.14 -0.04 2.34 2.41 2yuyA12 SER 35 H 0.03 0.20 0.07 -0.55 8.46 8.21 2yuyA12 SER 35 HA 0.03 0.05 0.23 -0.75 4.49 4.05 2yuyA12 SER 35 HB3 0.02 0.22 -0.06 -0.04 3.93 4.06 2yuyA12 SER 35 HB2 0.02 -0.03 -0.06 -0.04 3.95 3.84 2yuyA12 ALA 36 H 0.03 -0.03 -0.52 -0.55 8.40 7.33 2yuyA12 ALA 36 HA 0.03 0.26 0.84 -0.75 4.34 4.72 2yuyA12 ALA 36 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 2yuyA12 ILE 37 H 0.05 0.11 -0.04 -0.55 8.25 7.81 2yuyA12 ILE 37 HA 0.08 0.04 0.46 -0.75 4.18 4.00 2yuyA12 ILE 37 HB 0.06 0.00 0.13 -0.04 1.89 2.05 2yuyA12 ILE 37 HG13 0.05 -0.08 0.02 -0.04 1.21 1.16 2yuyA12 ILE 37 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.87 2yuyA12 ILE 37 HD13 0.05 0.01 0.03 -0.04 0.88 0.93 2yuyA12 ILE 37 HG12 0.05 0.04 0.02 -0.04 1.49 1.56 2yuyA12 GLN 38 H 0.11 0.24 0.28 -0.55 8.47 8.56 2yuyA12 GLN 38 HA 0.06 0.16 0.61 -0.75 4.36 4.43 2yuyA12 GLN 38 HB3 0.05 0.09 -0.04 -0.04 2.02 2.09 2yuyA12 GLN 38 HG3 0.08 -0.03 -0.15 -0.04 2.39 2.25 2yuyA12 GLN 38 HE21 0.18 -0.04 -0.01 -0.04 6.97 7.06 2yuyA12 GLN 38 HE22 0.08 0.00 0.01 -0.04 7.69 7.74 2yuyA12 GLN 38 HB2 0.02 -0.02 0.05 -0.04 2.15 2.17 2yuyA12 GLN 38 HG2 0.19 -0.10 0.03 -0.04 2.40 2.47 2yuyA12 PHE 39 H 0.24 0.02 -0.07 -0.55 8.34 7.98 2yuyA12 PHE 39 HA 0.04 0.11 0.66 -0.75 4.62 4.67 2yuyA12 PHE 39 HB3 0.03 0.02 0.11 -0.04 3.06 3.18 2yuyA12 PHE 39 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.16 2yuyA12 PHE 39 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 2yuyA12 PHE 39 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 2yuyA12 PHE 39 HB2 0.02 -0.05 0.13 -0.04 3.15 3.22 2yuyA12 SER 40 H 0.02 0.24 -0.06 -0.55 8.46 8.12 2yuyA12 SER 40 HA 0.11 -0.03 0.31 -0.75 4.49 4.13 2yuyA12 SER 40 HB3 0.07 0.00 0.00 -0.04 3.93 3.97 2yuyA12 SER 40 HB2 0.10 0.01 -0.61 -0.04 3.95 3.41 2yuyA12 TYR 41 H 0.10 0.05 -0.03 -0.55 8.29 7.87 2yuyA12 TYR 41 HA -0.02 0.13 0.51 -0.75 4.56 4.43 2yuyA12 TYR 41 HB3 -0.07 -0.02 0.06 -0.04 2.98 2.91 2yuyA12 TYR 41 HD2 -0.03 0.08 -0.02 -0.04 7.15 7.14 2yuyA12 TYR 41 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 2yuyA12 TYR 41 HB2 -0.08 -0.02 -0.44 -0.04 3.06 2.48 2yuyA12 LYS 42 H 0.12 0.18 0.05 -0.55 8.42 8.22 2yuyA12 LYS 42 HA 0.05 0.11 0.56 -0.75 4.32 4.29 2yuyA12 LYS 42 HB3 0.08 -0.02 0.03 -0.04 1.79 1.83 2yuyA12 LYS 42 HG3 0.03 -0.02 -0.11 -0.04 1.46 1.33 2yuyA12 LYS 42 HD3 0.00 -0.02 0.04 -0.04 1.68 1.67 2yuyA12 LYS 42 HE3 0.02 -0.07 0.02 -0.04 2.99 2.93 2yuyA12 LYS 42 HB2 0.15 0.05 -0.34 -0.04 1.87 1.69 2yuyA12 LYS 42 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.42 2yuyA12 LYS 42 HD2 0.01 0.28 0.24 -0.04 1.69 2.18 2yuyA12 LYS 42 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2yuyA12 ASP 43 H 0.05 0.26 0.05 -0.55 8.40 8.21 2yuyA12 ASP 43 HA 0.08 0.17 1.04 -0.75 4.63 5.17 2yuyA12 ASP 43 HB3 0.06 0.12 0.05 -0.04 2.70 2.89 2yuyA12 ASP 43 HB2 0.09 -0.10 0.01 -0.04 2.71 2.67 2yuyA12 GLU 44 H 0.05 0.11 0.07 -0.55 8.60 8.28 2yuyA12 GLU 44 HA 0.02 -0.00 0.30 -0.75 4.29 3.86 2yuyA12 GLU 44 HB3 0.02 0.10 -0.07 -0.04 1.99 2.00 2yuyA12 GLU 44 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 2yuyA12 GLU 44 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 2yuyA12 GLU 44 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 2yuyA12 GLU 45 H 0.02 0.05 0.16 -0.55 8.60 8.28 2yuyA12 GLU 45 HA 0.02 0.11 0.49 -0.75 4.29 4.15 2yuyA12 GLU 45 HB3 0.01 -0.04 0.18 -0.04 1.99 2.10 2yuyA12 GLU 45 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2yuyA12 GLU 45 HB2 0.01 -0.02 0.17 -0.04 2.09 2.22 2yuyA12 GLU 45 HG2 0.01 0.08 -0.10 -0.04 2.34 2.29 2yuyA12 ASN 46 H 0.02 0.28 0.32 -0.55 8.53 8.60 2yuyA12 ASN 46 HA 0.01 0.13 0.87 -0.75 4.76 5.01 2yuyA12 ASN 46 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 2yuyA12 ASN 46 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2yuyA12 ASN 46 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 2yuyA12 ASN 46 HB2 0.02 0.08 0.02 -0.04 2.88 2.96 2yuyA12 GLY 47 H 0.01 0.05 0.13 -0.55 8.43 8.07 2yuyA12 GLY 47 HA2 0.00 0.04 0.37 -0.51 4.01 3.92 2yuyA12 GLY 47 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 2yuyA12 ASN 48 H -0.00 0.21 0.24 -0.55 8.53 8.44 2yuyA12 ASN 48 HA -0.00 0.20 0.80 -0.75 4.76 5.01 2yuyA12 ASN 48 HB3 -0.00 -0.04 -0.01 -0.04 2.79 2.70 2yuyA12 ASN 48 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 2yuyA12 ASN 48 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.67 2yuyA12 ASN 48 HB2 0.00 -0.03 -0.01 -0.04 2.88 2.80 2yuyA12 ARG 49 H -0.01 0.30 0.19 -0.55 8.46 8.39 2yuyA12 ARG 49 HA -0.01 0.04 0.41 -0.75 4.34 4.03 2yuyA12 ARG 49 HB3 -0.01 0.07 -0.05 -0.04 1.80 1.76 2yuyA12 ARG 49 HG3 -0.00 0.10 0.36 -0.04 1.67 2.09 2yuyA12 ARG 49 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2yuyA12 ARG 49 HB2 -0.01 -0.06 -0.37 -0.04 1.90 1.42 2yuyA12 ARG 49 HG2 -0.01 -0.02 0.13 -0.04 1.67 1.74 2yuyA12 ARG 49 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2yuyA12 GLY 50 H -0.01 0.20 0.16 -0.55 8.43 8.24 2yuyA12 GLY 50 HA2 -0.01 0.20 0.67 -0.51 4.01 4.36 2yuyA12 GLY 50 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.78 2yuyA12 GLY 51 H -0.01 0.09 0.05 -0.55 8.43 8.01 2yuyA12 GLY 51 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.84 2yuyA12 GLY 51 HA3 -0.01 0.22 0.86 -0.51 4.01 4.56 2yuyA12 LYS 52 H -0.01 0.20 0.09 -0.55 8.42 8.15 2yuyA12 LYS 52 HA -0.01 0.03 0.45 -0.75 4.32 4.04 2yuyA12 LYS 52 HB3 -0.01 0.10 -0.05 -0.04 1.79 1.79 2yuyA12 LYS 52 HG3 -0.01 0.12 0.33 -0.04 1.46 1.86 2yuyA12 LYS 52 HD3 -0.01 -0.07 -0.05 -0.04 1.68 1.52 2yuyA12 LYS 52 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2yuyA12 LYS 52 HB2 -0.01 -0.12 -0.36 -0.04 1.87 1.33 2yuyA12 LYS 52 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.48 2yuyA12 LYS 52 HD2 -0.01 0.08 -0.06 -0.04 1.69 1.66 2yuyA12 LYS 52 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2yuyA12 GLN 53 H -0.01 0.13 0.13 -0.55 8.47 8.18 2yuyA12 GLN 53 HA -0.01 0.04 0.53 -0.75 4.36 4.17 2yuyA12 GLN 53 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 2yuyA12 GLN 53 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.34 2yuyA12 GLN 53 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 2yuyA12 GLN 53 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2yuyA12 GLN 53 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 2yuyA12 GLN 53 HG2 -0.00 0.04 0.03 -0.04 2.40 2.42 2yuyA12 ARG 54 H -0.00 0.05 0.12 -0.55 8.46 8.07 2yuyA12 ARG 54 HA -0.00 0.08 0.39 -0.75 4.34 4.06 2yuyA12 ARG 54 HB3 -0.00 -0.03 -0.16 -0.04 1.80 1.57 2yuyA12 ARG 54 HG3 -0.00 0.10 0.16 -0.04 1.67 1.88 2yuyA12 ARG 54 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.05 2yuyA12 ARG 54 HB2 -0.01 0.05 -0.49 -0.04 1.90 1.42 2yuyA12 ARG 54 HG2 -0.00 -0.00 0.01 -0.04 1.67 1.63 2yuyA12 ARG 54 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.13 2yuyA12 ASN 55 H -0.01 0.08 0.14 -0.55 8.53 8.20 2yuyA12 ASN 55 HA -0.00 -0.00 0.45 -0.75 4.76 4.45 2yuyA12 ASN 55 HB3 -0.00 0.09 0.24 -0.04 2.79 3.08 2yuyA12 ASN 55 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 2yuyA12 ASN 55 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.69 2yuyA12 ASN 55 HB2 -0.00 -0.09 -0.30 -0.04 2.88 2.44 2yuyA12 ARG 56 H -0.01 0.26 0.19 -0.55 8.46 8.35 2yuyA12 ARG 56 HA 0.00 0.08 0.46 -0.75 4.34 4.13 2yuyA12 ARG 56 HB3 -0.00 0.07 -0.09 -0.04 1.80 1.74 2yuyA12 ARG 56 HG3 0.00 -0.05 0.02 -0.04 1.67 1.61 2yuyA12 ARG 56 HD3 0.01 -0.04 0.18 -0.04 3.22 3.32 2yuyA12 ARG 56 HB2 -0.00 -0.09 -0.46 -0.04 1.90 1.31 2yuyA12 ARG 56 HG2 0.00 0.28 0.22 -0.04 1.67 2.13 2yuyA12 ARG 56 HD2 0.01 0.08 0.16 -0.04 3.22 3.43 2yuyA12 LEU 57 H 0.00 0.17 0.17 -0.55 8.37 8.17 2yuyA12 LEU 57 HA -0.01 0.22 0.97 -0.75 4.35 4.78 2yuyA12 LEU 57 HB3 0.01 0.15 0.10 -0.04 1.64 1.85 2yuyA12 LEU 57 HG -0.01 0.04 0.12 -0.04 1.64 1.75 2yuyA12 LEU 57 HD13 -0.00 -0.00 -0.18 -0.04 0.93 0.70 2yuyA12 LEU 57 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2yuyA12 LEU 57 HB2 0.01 -0.04 0.06 -0.04 1.64 1.62 2yuyA12 GLU 58 H -0.01 0.21 0.19 -0.55 8.60 8.45 2yuyA12 GLU 58 HA 0.02 0.27 1.00 -0.75 4.29 4.83 2yuyA12 GLU 58 HB3 -0.12 -0.16 0.12 -0.04 1.99 1.78 2yuyA12 GLU 58 HG3 -0.27 -0.11 0.02 -0.04 2.34 1.94 2yuyA12 GLU 58 HB2 -0.09 0.04 0.10 -0.04 2.09 2.10 2yuyA12 GLU 58 HG2 -0.08 0.03 -0.19 -0.04 2.34 2.05 2yuyA12 PRO 59 HA 0.09 0.14 0.48 -0.51 4.44 4.64 2yuyA12 PRO 59 HB3 0.08 0.03 0.07 -0.04 2.02 2.15 2yuyA12 PRO 59 HG3 0.17 0.07 0.04 -0.04 2.03 2.26 2yuyA12 PRO 59 HD3 0.17 0.18 0.23 -0.04 3.65 4.20 2yuyA12 PRO 59 HB2 0.10 0.02 -0.01 -0.04 2.28 2.36 2yuyA12 PRO 59 HG2 0.34 0.09 0.01 -0.04 2.03 2.43 2yuyA12 PRO 59 HD2 0.27 0.02 0.22 -0.04 3.68 4.16 2yuyA12 MET 60 H 0.21 -0.02 -0.22 -0.55 8.47 7.90 2yuyA12 MET 60 HA 0.22 0.04 0.36 -0.75 4.52 4.38 2yuyA12 MET 60 HB3 0.04 -0.03 0.08 -0.04 2.03 2.08 2yuyA12 MET 60 HG3 -0.04 0.15 -0.16 -0.04 2.56 2.47 2yuyA12 MET 60 HE3 -0.02 0.05 -0.11 -0.04 2.10 1.99 2yuyA12 MET 60 HB2 -0.01 -0.00 -0.08 -0.04 2.15 2.02 2yuyA12 MET 60 HG2 -0.03 -0.05 -0.02 -0.04 2.63 2.49 2yuyA12 ASP 61 H 0.06 0.06 0.19 -0.55 8.40 8.16 2yuyA12 ASP 61 HA 0.06 0.17 0.57 -0.75 4.63 4.67 2yuyA12 ASP 61 HB3 0.20 0.00 0.11 -0.04 2.70 2.97 2yuyA12 ASP 61 HB2 0.29 -0.03 0.26 -0.04 2.71 3.19 2yuyA12 THR 62 H -0.10 0.20 0.19 -0.55 8.28 8.03 2yuyA12 THR 62 HA -0.22 0.16 0.63 -0.75 4.39 4.21 2yuyA12 THR 62 HB -0.38 -0.01 -0.06 -0.04 4.32 3.83 2yuyA12 THR 62 HG23 -0.35 0.04 0.08 -0.04 1.22 0.95 2yuyA12 ILE 63 H -0.37 0.24 0.17 -0.55 8.25 7.74 2yuyA12 ILE 63 HA -0.20 0.15 0.77 -0.75 4.18 4.15 2yuyA12 ILE 63 HB -0.13 0.05 0.17 -0.04 1.89 1.95 2yuyA12 ILE 63 HG13 -0.05 0.02 -0.19 -0.04 1.21 0.95 2yuyA12 ILE 63 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.77 2yuyA12 ILE 63 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.72 2yuyA12 ILE 63 HG12 0.14 -0.01 -0.08 -0.04 1.49 1.50 2yuyA12 PHE 64 H 0.14 0.23 0.23 -0.55 8.34 8.39 2yuyA12 PHE 64 HA 0.06 0.18 0.82 -0.75 4.62 4.93 2yuyA12 PHE 64 HB3 0.08 0.06 -0.04 -0.04 3.06 3.11 2yuyA12 PHE 64 HD2 0.14 0.09 -0.05 -0.04 7.28 7.41 2yuyA12 PHE 64 HE2 0.09 -0.04 -0.01 -0.04 7.38 7.38 2yuyA12 PHE 64 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.25 2yuyA12 PHE 64 HB2 0.13 0.02 0.13 -0.04 3.15 3.39 2yuyA12 VAL 65 H 0.17 0.61 0.15 -0.55 8.24 8.62 2yuyA12 VAL 65 HA 0.21 0.15 0.54 -0.75 4.13 4.27 2yuyA12 VAL 65 HB 0.12 -0.24 0.25 -0.04 2.12 2.21 2yuyA12 VAL 65 HG13 0.16 -0.08 -0.02 -0.04 0.97 0.99 2yuyA12 VAL 65 HG23 0.09 -0.06 0.09 -0.04 0.95 1.03 2yuyA12 LYS 66 H 0.16 0.35 0.35 -0.55 8.42 8.72 2yuyA12 LYS 66 HA 0.10 0.21 0.93 -0.75 4.32 4.80 2yuyA12 LYS 66 HB3 0.09 -0.06 -0.12 -0.04 1.79 1.67 2yuyA12 LYS 66 HG3 0.05 0.00 -0.04 -0.04 1.46 1.44 2yuyA12 LYS 66 HD3 0.05 -0.01 -0.16 -0.04 1.68 1.53 2yuyA12 LYS 66 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 2yuyA12 LYS 66 HB2 0.10 0.02 -0.13 -0.04 1.87 1.82 2yuyA12 LYS 66 HG2 0.05 0.00 -0.28 -0.04 1.46 1.19 2yuyA12 LYS 66 HD2 0.05 -0.01 -0.10 -0.04 1.69 1.58 2yuyA12 LYS 66 HE2 0.03 0.00 -0.10 -0.04 2.99 2.87 2yuyA12 GLN 67 H 0.12 0.11 0.24 -0.55 8.47 8.39 2yuyA12 GLN 67 HA 0.07 0.23 0.69 -0.75 4.36 4.60 2yuyA12 GLN 67 HB3 0.05 -0.01 -0.12 -0.04 2.02 1.90 2yuyA12 GLN 67 HG3 0.03 -0.00 -0.17 -0.04 2.39 2.21 2yuyA12 GLN 67 HE21 0.02 0.06 0.03 -0.04 6.97 7.03 2yuyA12 GLN 67 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 2yuyA12 GLN 67 HB2 0.05 -0.03 -0.11 -0.04 2.15 2.03 2yuyA12 GLN 67 HG2 0.04 0.21 0.10 -0.04 2.40 2.71 2yuyA12 VAL 68 H 0.07 0.28 -0.00 -0.55 8.24 8.04 2yuyA12 VAL 68 HA 0.17 0.05 0.76 -0.75 4.13 4.36 2yuyA12 VAL 68 HB 0.11 0.02 -0.10 -0.04 2.12 2.11 2yuyA12 VAL 68 HG13 0.20 0.04 -0.33 -0.04 0.97 0.84 2yuyA12 VAL 68 HG23 0.13 -0.00 -0.48 -0.04 0.95 0.56 2yuyA12 LYS 69 H 0.14 0.08 -0.18 -0.55 8.42 7.91 2yuyA12 LYS 69 HA 0.02 0.10 0.31 -0.75 4.32 4.00 2yuyA12 LYS 69 HB3 0.11 -0.14 0.15 -0.04 1.79 1.87 2yuyA12 LYS 69 HG3 0.04 0.02 -0.00 -0.04 1.46 1.48 2yuyA12 LYS 69 HD3 -0.03 0.06 -0.41 -0.04 1.68 1.27 2yuyA12 LYS 69 HE3 0.01 0.01 -0.14 -0.04 2.99 2.83 2yuyA12 LYS 69 HB2 0.10 -0.07 0.14 -0.04 1.87 2.00 2yuyA12 LYS 69 HG2 0.02 0.06 -0.00 -0.04 1.46 1.50 2yuyA12 LYS 69 HD2 0.02 -0.07 -0.49 -0.04 1.69 1.11 2yuyA12 LYS 69 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2yuyA12 GLU 70 H -0.08 0.15 0.22 -0.55 8.60 8.35 2yuyA12 GLU 70 HA -0.53 0.06 0.43 -0.75 4.29 3.50 2yuyA12 GLU 70 HB3 -0.18 0.00 0.24 -0.04 1.99 2.01 2yuyA12 GLU 70 HG3 -0.18 0.02 0.06 -0.04 2.34 2.20 2yuyA12 GLU 70 HB2 -0.13 0.02 0.21 -0.04 2.09 2.15 2yuyA12 GLU 70 HG2 -0.51 0.02 0.00 -0.04 2.34 1.82 2yuyA12 GLY 71 H -0.85 0.20 0.40 -0.55 8.43 7.63 2yuyA12 GLY 71 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2yuyA12 GLY 71 HA3 -0.11 0.18 0.86 -0.51 4.01 4.43 2yuyA12 GLY 72 H 0.16 0.52 0.12 -0.55 8.43 8.68 2yuyA12 GLY 72 HA2 0.13 0.22 0.64 -0.51 4.01 4.49 2yuyA12 GLY 72 HA3 0.16 -0.08 0.36 -0.51 4.01 3.93 2yuyA12 PRO 73 HA 0.10 0.20 0.62 -0.51 4.44 4.85 2yuyA12 PRO 73 HB3 0.17 0.09 0.20 -0.04 2.02 2.44 2yuyA12 PRO 73 HG3 0.26 0.18 0.09 -0.04 2.03 2.52 2yuyA12 PRO 73 HD3 0.15 0.17 0.16 -0.04 3.65 4.09 2yuyA12 PRO 73 HB2 0.17 0.03 0.19 -0.04 2.28 2.62 2yuyA12 PRO 73 HG2 0.36 0.25 0.17 -0.04 2.03 2.77 2yuyA12 PRO 73 HD2 0.21 -0.01 0.17 -0.04 3.68 4.01 2yuyA12 ALA 74 H 0.21 0.27 0.20 -0.55 8.40 8.53 2yuyA12 ALA 74 HA -0.05 0.13 0.35 -0.75 4.34 4.01 2yuyA12 ALA 74 HB3 0.11 0.02 0.15 -0.04 1.41 1.64 2yuyA12 PHE 75 H 0.26 -0.02 -0.38 -0.55 8.34 7.65 2yuyA12 PHE 75 HA 0.03 0.20 0.24 -0.75 4.62 4.33 2yuyA12 PHE 75 HB3 0.05 -0.09 -0.02 -0.04 3.06 2.96 2yuyA12 PHE 75 HD2 0.03 0.09 -0.04 -0.04 7.28 7.32 2yuyA12 PHE 75 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2yuyA12 PHE 75 HZ 0.01 0.01 -0.05 -0.04 7.32 7.26 2yuyA12 PHE 75 HB2 0.05 0.08 -0.08 -0.04 3.15 3.16 2yuyA12 GLU 76 H -0.01 0.26 -0.31 -0.55 8.60 7.99 2yuyA12 GLU 76 HA -0.64 0.05 0.50 -0.75 4.29 3.45 2yuyA12 GLU 76 HB3 -0.14 -0.05 0.05 -0.04 1.99 1.81 2yuyA12 GLU 76 HG3 0.08 0.11 0.07 -0.04 2.34 2.56 2yuyA12 GLU 76 HB2 -0.06 0.02 0.22 -0.04 2.09 2.23 2yuyA12 GLU 76 HG2 -0.05 -0.16 0.01 -0.04 2.34 2.10 2yuyA12 ALA 77 H -0.06 0.78 0.14 -0.55 8.40 8.70 2yuyA12 ALA 77 HA -0.07 -0.03 0.38 -0.75 4.34 3.86 2yuyA12 ALA 77 HB3 -0.08 -0.05 0.05 -0.04 1.41 1.29 2yuyA12 GLY 78 H -0.12 0.26 -0.88 -0.55 8.43 7.14 2yuyA12 GLY 78 HA2 -0.10 0.07 0.25 -0.51 4.01 3.73 2yuyA12 GLY 78 HA3 -0.07 0.09 0.84 -0.51 4.01 4.36 2yuyA12 LEU 79 H -0.05 0.55 0.04 -0.55 8.37 8.36 2yuyA12 LEU 79 HA -0.04 0.06 0.41 -0.75 4.35 4.02 2yuyA12 LEU 79 HB3 -0.02 -0.12 -0.19 -0.04 1.64 1.26 2yuyA12 LEU 79 HG -0.09 0.00 0.03 -0.04 1.64 1.54 2yuyA12 LEU 79 HD13 -0.18 0.01 -0.16 -0.04 0.93 0.56 2yuyA12 LEU 79 HD23 -0.50 -0.02 -0.03 -0.04 0.89 0.29 2yuyA12 LEU 79 HB2 -0.11 0.04 0.04 -0.04 1.64 1.57 2yuyA12 CYS 80 H 0.02 0.15 0.09 -0.55 8.50 8.21 2yuyA12 CYS 80 HA 0.09 0.10 0.45 -0.75 4.58 4.46 2yuyA12 CYS 80 HB3 0.05 0.06 0.04 -0.04 2.97 3.07 2yuyA12 CYS 80 HB2 0.04 0.13 -0.32 -0.04 2.97 2.77 2yuyA12 THR 81 H 0.06 0.24 0.10 -0.55 8.28 8.13 2yuyA12 THR 81 HA 0.09 0.11 0.73 -0.75 4.39 4.57 2yuyA12 THR 81 HB 0.06 0.11 -0.07 -0.04 4.32 4.38 2yuyA12 THR 81 HG23 0.07 0.02 -0.33 -0.04 1.22 0.93 2yuyA12 GLY 82 H 0.11 0.32 0.07 -0.55 8.43 8.39 2yuyA12 GLY 82 HA2 0.10 0.04 0.31 -0.51 4.01 3.95 2yuyA12 GLY 82 HA3 0.06 0.21 0.72 -0.51 4.01 4.50 2yuyA12 ASP 83 H 0.08 0.06 -0.50 -0.55 8.40 7.50 2yuyA12 ASP 83 HA 0.07 0.13 0.44 -0.75 4.63 4.52 2yuyA12 ASP 83 HB3 0.01 0.03 -0.07 -0.04 2.70 2.62 2yuyA12 ASP 83 HB2 0.03 -0.04 0.02 -0.04 2.71 2.67 2yuyA12 ARG 84 H 0.06 0.14 0.26 -0.55 8.46 8.37 2yuyA12 ARG 84 HA -0.07 0.15 0.95 -0.75 4.34 4.62 2yuyA12 ARG 84 HB3 0.00 -0.00 0.12 -0.04 1.80 1.88 2yuyA12 ARG 84 HG3 -0.07 -0.01 -0.28 -0.04 1.67 1.28 2yuyA12 ARG 84 HD3 0.12 0.01 0.01 -0.04 3.22 3.32 2yuyA12 ARG 84 HB2 -0.44 0.12 0.18 -0.04 1.90 1.72 2yuyA12 ARG 84 HG2 0.01 -0.12 0.16 -0.04 1.67 1.69 2yuyA12 ARG 84 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2yuyA12 ILE 85 H -0.15 0.23 0.17 -0.55 8.25 7.95 2yuyA12 ILE 85 HA -0.06 0.28 0.85 -0.75 4.18 4.49 2yuyA12 ILE 85 HB -0.04 -0.08 0.07 -0.04 1.89 1.79 2yuyA12 ILE 85 HG13 0.07 -0.01 -0.09 -0.04 1.21 1.14 2yuyA12 ILE 85 HG23 -0.04 -0.03 -0.02 -0.04 0.93 0.80 2yuyA12 ILE 85 HD13 -0.07 0.01 -0.24 -0.04 0.88 0.54 2yuyA12 ILE 85 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.31 2yuyA12 ILE 86 H -0.06 0.64 0.44 -0.55 8.25 8.73 2yuyA12 ILE 86 HA -0.06 0.17 0.96 -0.75 4.18 4.49 2yuyA12 ILE 86 HB -0.03 -0.05 -0.01 -0.04 1.89 1.75 2yuyA12 ILE 86 HG13 -0.04 -0.05 -0.16 -0.04 1.21 0.93 2yuyA12 ILE 86 HG23 -0.04 0.00 -0.36 -0.04 0.93 0.49 2yuyA12 ILE 86 HD13 -0.03 0.06 -0.13 -0.04 0.88 0.74 2yuyA12 ILE 86 HG12 -0.04 0.16 -0.42 -0.04 1.49 1.15 2yuyA12 LYS 87 H -0.05 0.24 0.29 -0.55 8.42 8.35 2yuyA12 LYS 87 HA -0.03 0.22 0.87 -0.75 4.32 4.63 2yuyA12 LYS 87 HB3 -0.03 -0.07 -0.25 -0.04 1.79 1.40 2yuyA12 LYS 87 HG3 -0.03 0.08 -0.74 -0.04 1.46 0.73 2yuyA12 LYS 87 HD3 -0.03 0.04 -0.14 -0.04 1.68 1.51 2yuyA12 LYS 87 HE3 -0.03 -0.01 -0.16 -0.04 2.99 2.75 2yuyA12 LYS 87 HB2 -0.04 -0.00 -0.14 -0.04 1.87 1.65 2yuyA12 LYS 87 HG2 -0.03 0.05 -0.23 -0.04 1.46 1.21 2yuyA12 LYS 87 HD2 -0.03 -0.01 -0.16 -0.04 1.69 1.44 2yuyA12 LYS 87 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.84 2yuyA12 VAL 88 H -0.03 0.54 0.07 -0.55 8.24 8.27 2yuyA12 VAL 88 HA -0.05 0.20 0.87 -0.75 4.13 4.39 2yuyA12 VAL 88 HB -0.02 0.00 0.05 -0.04 2.12 2.11 2yuyA12 VAL 88 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 2yuyA12 VAL 88 HG23 -0.02 -0.03 -0.25 -0.04 0.95 0.61 2yuyA12 ASN 89 H -0.05 0.71 0.14 -0.55 8.53 8.79 2yuyA12 ASN 89 HA -0.04 -0.02 0.38 -0.75 4.76 4.34 2yuyA12 ASN 89 HB3 -0.01 0.00 0.26 -0.04 2.79 2.99 2yuyA12 ASN 89 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.87 2yuyA12 ASN 89 HD22 -0.00 0.09 0.15 -0.04 7.74 7.94 2yuyA12 ASN 89 HB2 -0.02 0.13 -0.30 -0.04 2.88 2.65 2yuyA12 GLY 90 H -0.03 -0.03 -0.66 -0.55 8.43 7.16 2yuyA12 GLY 90 HA2 -0.02 -0.02 0.15 -0.51 4.01 3.61 2yuyA12 GLY 90 HA3 -0.02 0.22 0.65 -0.51 4.01 4.35 2yuyA12 GLU 91 H -0.02 0.65 -0.38 -0.55 8.60 8.31 2yuyA12 GLU 91 HA -0.02 0.12 0.64 -0.75 4.29 4.28 2yuyA12 GLU 91 HB3 -0.02 -0.03 -0.13 -0.04 1.99 1.77 2yuyA12 GLU 91 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.22 2yuyA12 GLU 91 HB2 -0.02 0.29 0.15 -0.04 2.09 2.47 2yuyA12 GLU 91 HG2 -0.01 0.05 -0.12 -0.04 2.34 2.21 2yuyA12 SER 92 H -0.02 0.21 0.16 -0.55 8.46 8.27 2yuyA12 SER 92 HA -0.03 0.10 0.63 -0.75 4.49 4.44 2yuyA12 SER 92 HB3 -0.02 0.02 0.11 -0.04 3.93 4.01 2yuyA12 SER 92 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 2yuyA12 VAL 93 H -0.03 0.41 0.23 -0.55 8.24 8.31 2yuyA12 VAL 93 HA -0.03 -0.03 0.18 -0.75 4.13 3.51 2yuyA12 VAL 93 HB -0.03 -0.05 -0.08 -0.04 2.12 1.91 2yuyA12 VAL 93 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 2yuyA12 VAL 93 HG23 -0.05 0.09 -0.10 -0.04 0.95 0.85 2yuyA12 ILE 94 H -0.03 -0.01 -0.60 -0.55 8.25 7.07 2yuyA12 ILE 94 HA -0.02 0.02 0.36 -0.75 4.18 3.78 2yuyA12 ILE 94 HB -0.02 -0.01 0.08 -0.04 1.89 1.89 2yuyA12 ILE 94 HG13 -0.02 -0.00 0.03 -0.04 1.21 1.18 2yuyA12 ILE 94 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.81 2yuyA12 ILE 94 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 2yuyA12 ILE 94 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.47 2yuyA12 GLY 95 H -0.02 0.14 0.21 -0.55 8.43 8.22 2yuyA12 GLY 95 HA2 -0.02 -0.04 0.43 -0.51 4.01 3.87 2yuyA12 GLY 95 HA3 -0.02 0.09 0.66 -0.51 4.01 4.24 2yuyA12 LYS 96 H -0.02 0.37 -0.75 -0.55 8.42 7.46 2yuyA12 LYS 96 HA -0.03 -0.02 0.43 -0.75 4.32 3.96 2yuyA12 LYS 96 HB3 -0.03 -0.18 0.05 -0.04 1.79 1.59 2yuyA12 LYS 96 HG3 -0.02 0.27 -0.10 -0.04 1.46 1.56 2yuyA12 LYS 96 HD3 -0.02 -0.10 -0.17 -0.04 1.68 1.35 2yuyA12 LYS 96 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.81 2yuyA12 LYS 96 HB2 -0.02 0.04 -0.01 -0.04 1.87 1.84 2yuyA12 LYS 96 HG2 -0.02 -0.07 -0.06 -0.04 1.46 1.27 2yuyA12 LYS 96 HD2 -0.02 0.07 -0.34 -0.04 1.69 1.35 2yuyA12 LYS 96 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 2yuyA12 THR 97 H -0.03 0.03 0.18 -0.55 8.28 7.91 2yuyA12 THR 97 HA -0.05 0.31 0.88 -0.75 4.39 4.78 2yuyA12 THR 97 HB -0.08 0.18 -0.01 -0.04 4.32 4.37 2yuyA12 THR 97 HG23 -0.05 -0.06 0.02 -0.04 1.22 1.10 2yuyA12 TYR 98 H 0.03 0.23 0.08 -0.55 8.29 8.08 2yuyA12 TYR 98 HA -0.04 0.09 0.25 -0.75 4.56 4.11 2yuyA12 TYR 98 HB3 -0.08 -0.11 0.13 -0.04 2.98 2.88 2yuyA12 TYR 98 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.07 2yuyA12 TYR 98 HE2 0.06 -0.00 -0.08 -0.04 6.85 6.78 2yuyA12 TYR 98 HB2 -0.05 0.08 0.10 -0.04 3.06 3.15 2yuyA12 SER 99 H 0.04 0.12 -0.14 -0.55 8.46 7.93 2yuyA12 SER 99 HA -0.19 0.07 0.30 -0.75 4.49 3.92 2yuyA12 SER 99 HB3 -0.04 0.03 -0.03 -0.04 3.93 3.86 2yuyA12 SER 99 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.96 2yuyA12 GLN 100 H -0.05 0.04 -0.29 -0.55 8.47 7.63 2yuyA12 GLN 100 HA -0.04 0.04 0.35 -0.75 4.36 3.95 2yuyA12 GLN 100 HB3 -0.03 0.07 0.00 -0.04 2.02 2.01 2yuyA12 GLN 100 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.35 2yuyA12 GLN 100 HE21 -0.03 -0.15 0.08 -0.04 6.97 6.84 2yuyA12 GLN 100 HE22 -0.02 0.08 -0.03 -0.04 7.69 7.68 2yuyA12 GLN 100 HB2 -0.04 -0.03 0.24 -0.04 2.15 2.29 2yuyA12 GLN 100 HG2 -0.03 0.01 0.03 -0.04 2.40 2.37 2yuyA12 VAL 101 H -0.05 0.43 -0.05 -0.55 8.24 8.03 2yuyA12 VAL 101 HA -0.03 0.02 0.26 -0.75 4.13 3.62 2yuyA12 VAL 101 HB -0.01 -0.03 -0.09 -0.04 2.12 1.95 2yuyA12 VAL 101 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 2yuyA12 VAL 101 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.81 2yuyA12 ILE 102 H -0.19 0.93 -0.40 -0.55 8.25 8.04 2yuyA12 ILE 102 HA -0.15 -0.04 0.37 -0.75 4.18 3.60 2yuyA12 ILE 102 HB -0.35 0.11 0.13 -0.04 1.89 1.74 2yuyA12 ILE 102 HG13 -1.73 -0.09 -0.19 -0.04 1.21 -0.84 2yuyA12 ILE 102 HG23 -0.19 -0.03 -0.11 -0.04 0.93 0.56 2yuyA12 ILE 102 HD13 -0.27 -0.02 -0.05 -0.04 0.88 0.51 2yuyA12 ILE 102 HG12 -0.93 0.06 -0.13 -0.04 1.49 0.44 2yuyA12 ALA 103 H -0.09 0.94 0.18 -0.55 8.40 8.88 2yuyA12 ALA 103 HA -0.03 -0.05 0.41 -0.75 4.34 3.91 2yuyA12 ALA 103 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2yuyA12 LEU 104 H -0.03 0.64 -0.24 -0.55 8.37 8.19 2yuyA12 LEU 104 HA 0.00 0.01 0.21 -0.75 4.35 3.82 2yuyA12 LEU 104 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 2yuyA12 LEU 104 HG -0.02 0.11 -0.22 -0.04 1.64 1.47 2yuyA12 LEU 104 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2yuyA12 LEU 104 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2yuyA12 LEU 104 HB2 -0.02 0.22 0.06 -0.04 1.64 1.86 2yuyA12 ILE 105 H 0.00 0.45 -0.52 -0.55 8.25 7.63 2yuyA12 ILE 105 HA 0.06 0.05 0.56 -0.75 4.18 4.09 2yuyA12 ILE 105 HB 0.03 0.22 0.21 -0.04 1.89 2.31 2yuyA12 ILE 105 HG13 0.03 0.03 -0.08 -0.04 1.21 1.15 2yuyA12 ILE 105 HG23 0.23 -0.04 -0.13 -0.04 0.93 0.95 2yuyA12 ILE 105 HD13 0.10 -0.04 -0.10 -0.04 0.88 0.80 2yuyA12 ILE 105 HG12 0.09 -0.07 -0.06 -0.04 1.49 1.41 2yuyA12 GLN 106 H 0.03 0.49 0.12 -0.55 8.47 8.57 2yuyA12 GLN 106 HA 0.06 0.01 0.41 -0.75 4.36 4.09 2yuyA12 GLN 106 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 2yuyA12 GLN 106 HG3 -0.03 0.01 -0.08 -0.04 2.39 2.25 2yuyA12 GLN 106 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.80 2yuyA12 GLN 106 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2yuyA12 GLN 106 HB2 0.00 0.03 0.17 -0.04 2.15 2.31 2yuyA12 GLN 106 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 2yuyA12 ASN 107 H 0.04 0.85 -0.26 -0.55 8.53 8.62 2yuyA12 ASN 107 HA 0.04 0.13 0.84 -0.75 4.76 5.01 2yuyA12 ASN 107 HB3 0.02 -0.04 0.12 -0.04 2.79 2.85 2yuyA12 ASN 107 HD21 0.00 0.01 -0.08 -0.04 7.03 6.93 2yuyA12 ASN 107 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 2yuyA12 ASN 107 HB2 0.02 0.10 -0.04 -0.04 2.88 2.91 2yuyA12 SER 108 H 0.14 0.41 -0.67 -0.55 8.46 7.79 2yuyA12 SER 108 HA 0.05 0.03 0.46 -0.75 4.49 4.28 2yuyA12 SER 108 HB3 0.12 -0.07 0.34 -0.04 3.93 4.28 2yuyA12 SER 108 HB2 0.04 -0.22 0.33 -0.04 3.95 4.06 2yuyA12 ASP 109 H 0.09 0.00 -0.62 -0.55 8.40 7.33 2yuyA12 ASP 109 HA 0.05 -0.02 0.21 -0.75 4.63 4.11 2yuyA12 ASP 109 HB3 0.05 -0.01 0.45 -0.04 2.70 3.15 2yuyA12 ASP 109 HB2 0.04 0.13 -0.33 -0.04 2.71 2.51 2yuyA12 THR 110 H 0.04 0.07 0.18 -0.55 8.28 8.02 2yuyA12 THR 110 HA 0.05 0.04 0.43 -0.75 4.39 4.15 2yuyA12 THR 110 HB 0.04 -0.05 0.20 -0.04 4.32 4.47 2yuyA12 THR 110 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 2yuyA12 THR 111 H 0.07 0.04 -0.03 -0.55 8.28 7.81 2yuyA12 THR 111 HA 0.17 0.06 1.03 -0.75 4.39 4.89 2yuyA12 THR 111 HB 0.02 -0.09 0.17 -0.04 4.32 4.38 2yuyA12 THR 111 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.17 2yuyA12 LEU 112 H -0.03 0.49 0.26 -0.55 8.37 8.55 2yuyA12 LEU 112 HA -0.07 0.18 0.72 -0.75 4.35 4.42 2yuyA12 LEU 112 HB3 -1.00 -0.15 -0.05 -0.04 1.64 0.40 2yuyA12 LEU 112 HG -0.41 0.05 0.00 -0.04 1.64 1.24 2yuyA12 LEU 112 HD13 -0.42 -0.04 -0.19 -0.04 0.93 0.23 2yuyA12 LEU 112 HD23 -0.11 0.04 -0.10 -0.04 0.89 0.67 2yuyA12 LEU 112 HB2 -0.31 0.22 -0.22 -0.04 1.64 1.29 2yuyA12 GLU 113 H -0.07 0.21 0.19 -0.55 8.60 8.38 2yuyA12 GLU 113 HA -0.10 0.24 1.02 -0.75 4.29 4.69 2yuyA12 GLU 113 HB3 -0.05 -0.11 0.14 -0.04 1.99 1.93 2yuyA12 GLU 113 HG3 -0.05 -0.01 -0.09 -0.04 2.34 2.14 2yuyA12 GLU 113 HB2 -0.05 0.02 0.07 -0.04 2.09 2.08 2yuyA12 GLU 113 HG2 -0.06 0.19 -0.05 -0.04 2.34 2.37 2yuyA12 LEU 114 H -0.12 0.88 0.43 -0.55 8.37 9.01 2yuyA12 LEU 114 HA -0.10 0.16 0.98 -0.75 4.35 4.64 2yuyA12 LEU 114 HB3 -0.17 -0.09 0.18 -0.04 1.64 1.51 2yuyA12 LEU 114 HG -0.22 -0.01 -0.56 -0.04 1.64 0.81 2yuyA12 LEU 114 HD13 -0.65 -0.01 -0.11 -0.04 0.93 0.12 2yuyA12 LEU 114 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2yuyA12 LEU 114 HB2 -0.23 0.04 0.05 -0.04 1.64 1.47 2yuyA12 SER 115 H -0.09 0.27 0.25 -0.55 8.46 8.34 2yuyA12 SER 115 HA -0.07 0.36 0.76 -0.75 4.49 4.80 2yuyA12 SER 115 HB3 -0.04 0.10 0.02 -0.04 3.93 3.97 2yuyA12 SER 115 HB2 -0.05 -0.25 0.06 -0.04 3.95 3.67 2yuyA12 VAL 116 H -0.05 0.47 0.28 -0.55 8.24 8.39 2yuyA12 VAL 116 HA -0.04 0.35 1.07 -0.75 4.13 4.75 2yuyA12 VAL 116 HB -0.02 -0.08 0.15 -0.04 2.12 2.14 2yuyA12 VAL 116 HG13 -0.07 -0.01 -0.34 -0.04 0.97 0.52 2yuyA12 VAL 116 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.76 2yuyA12 MET 117 H -0.00 0.14 0.09 -0.55 8.47 8.15 2yuyA12 MET 117 HA -0.01 0.22 0.89 -0.75 4.52 4.86 2yuyA12 MET 117 HB3 0.01 0.07 0.13 -0.04 2.03 2.20 2yuyA12 MET 117 HG3 -0.01 -0.07 -0.08 -0.04 2.56 2.36 2yuyA12 MET 117 HE3 -0.01 -0.03 -0.42 -0.04 2.10 1.60 2yuyA12 MET 117 HB2 0.00 -0.07 0.05 -0.04 2.15 2.10 2yuyA12 MET 117 HG2 -0.01 0.11 -0.16 -0.04 2.63 2.52 2yuyA12 PRO 118 HA 0.01 0.08 0.50 -0.51 4.44 4.52 2yuyA12 PRO 118 HB3 -0.00 0.01 0.07 -0.04 2.02 2.07 2yuyA12 PRO 118 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.98 2yuyA12 PRO 118 HD3 -0.01 -0.01 -0.15 -0.04 3.65 3.43 2yuyA12 PRO 118 HB2 -0.00 0.11 0.05 -0.04 2.28 2.40 2yuyA12 PRO 118 HG2 -0.01 0.10 -0.04 -0.04 2.03 2.04 2yuyA12 PRO 118 HD2 -0.01 0.28 0.14 -0.04 3.68 4.05 2yuyA12 LYS 119 H 0.01 0.22 0.15 -0.55 8.42 8.24 2yuyA12 LYS 119 HA 0.01 0.21 0.85 -0.75 4.32 4.64 2yuyA12 LYS 119 HB3 0.01 -0.01 -0.23 -0.04 1.79 1.52 2yuyA12 LYS 119 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 2yuyA12 LYS 119 HD3 0.01 -0.04 0.10 -0.04 1.68 1.71 2yuyA12 LYS 119 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 2yuyA12 LYS 119 HB2 0.01 0.00 -0.09 -0.04 1.87 1.76 2yuyA12 LYS 119 HG2 0.01 0.16 0.05 -0.04 1.46 1.64 2yuyA12 LYS 119 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2yuyA12 LYS 119 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 2yuyA12 ASP 120 H 0.00 0.13 0.11 -0.55 8.40 8.09 2yuyA12 ASP 120 HA 0.00 0.13 0.46 -0.75 4.63 4.47 2yuyA12 ASP 120 HB3 0.00 0.01 -0.02 -0.04 2.70 2.65 2yuyA12 ASP 120 HB2 0.00 -0.04 0.19 -0.04 2.71 2.83 2yuyA12 SER 121 H 0.00 0.11 0.03 -0.55 8.46 8.06 2yuyA12 SER 121 HA 0.00 0.23 0.97 -0.75 4.49 4.94 2yuyA12 SER 121 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 2yuyA12 SER 121 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2yuyA12 GLY 122 H 0.01 0.22 -0.12 -0.55 8.43 7.98 2yuyA12 GLY 122 HA2 0.01 0.05 0.43 -0.51 4.01 3.99 2yuyA12 GLY 122 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 2yuyA12 PRO 123 HA 0.01 0.17 0.54 -0.51 4.44 4.64 2yuyA12 PRO 123 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2yuyA12 PRO 123 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2yuyA12 PRO 123 HD3 0.01 0.09 0.03 -0.04 3.65 3.73 2yuyA12 PRO 123 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 2yuyA12 PRO 123 HG2 0.00 -0.02 0.13 -0.04 2.03 2.10 2yuyA12 PRO 123 HD2 0.01 0.13 0.11 -0.04 3.68 3.88 2yuyA12 SER 124 H 0.00 0.06 0.07 -0.55 8.46 8.05 2yuyA12 SER 124 HA 0.00 -0.01 0.36 -0.75 4.49 4.09 2yuyA12 SER 124 HB3 0.00 -0.00 0.18 -0.04 3.93 4.07 2yuyA12 SER 124 HB2 0.01 0.23 -0.37 -0.04 3.95 3.78 2yuyA12 SER 125 H 0.00 0.11 0.10 -0.55 8.46 8.13 2yuyA12 SER 125 HA 0.00 0.28 0.88 -0.75 4.49 4.90 2yuyA12 SER 125 HB3 0.00 -0.03 -0.09 -0.04 3.93 3.78 2yuyA12 SER 125 HB2 0.01 -0.06 -0.16 -0.04 3.95 3.70 2yuyA12 GLY 126 H 0.00 0.19 0.04 -0.55 8.43 8.12 2yuyA12 GLY 126 HA2 0.00 0.12 0.27 -0.51 4.01 3.89 2yuyA12 GLY 126 HA3 -0.00 0.11 0.18 -0.51 4.01 3.79