============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 31 0.900 -58.083 -14.668 -6.977 -99.200 -91.000 TYR 43 0.840 -52.215 -7.082 -28.520 -99.200 -91.000 TYR 46 0.840 -54.616 -4.926 -21.070 -99.200 -91.000 PHE 98 1.000 -47.948 -11.841 -8.520 -99.200 -91.000 PHE 111 1.000 -54.511 -9.414 2.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w2qA12 GLY 1 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 1w2qA12 GLY 1 HA3 -0.00 -0.05 0.24 -0.51 4.01 3.69 1w2qA12 PRO 2 HA -0.00 0.09 0.40 -0.51 4.44 4.42 1w2qA12 PRO 2 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.25 1w2qA12 PRO 2 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1w2qA12 PRO 2 HG2 -0.00 0.00 0.01 -0.04 2.03 2.00 1w2qA12 PRO 2 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1w2qA12 PRO 2 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 1w2qA12 PRO 2 HD3 -0.00 0.15 0.14 -0.04 3.65 3.89 1w2qA12 MET 3 H -0.00 0.05 -0.41 -0.55 8.47 7.56 1w2qA12 MET 3 HA -0.00 0.14 0.83 -0.75 4.52 4.73 1w2qA12 MET 3 HB2 -0.00 -0.04 -0.02 -0.04 2.15 2.05 1w2qA12 MET 3 HB3 -0.00 0.11 -0.03 -0.04 2.03 2.07 1w2qA12 MET 3 HG2 -0.00 0.04 -0.10 -0.04 2.63 2.52 1w2qA12 MET 3 HG3 -0.00 -0.08 -0.16 -0.04 2.56 2.28 1w2qA12 MET 3 HE3 -0.00 0.05 0.03 -0.04 2.10 2.14 1w2qA12 ARG 4 H -0.00 0.12 0.12 -0.55 8.46 8.15 1w2qA12 ARG 4 HA -0.00 0.25 0.90 -0.75 4.34 4.74 1w2qA12 ARG 4 HB2 -0.00 -0.08 0.09 -0.04 1.90 1.87 1w2qA12 ARG 4 HB3 -0.00 -0.07 0.10 -0.04 1.80 1.79 1w2qA12 ARG 4 HG2 -0.00 0.13 -0.14 -0.04 1.67 1.62 1w2qA12 ARG 4 HG3 -0.00 0.03 -0.25 -0.04 1.67 1.41 1w2qA12 ARG 4 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1w2qA12 ARG 4 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1w2qA12 ARG 5 H -0.00 0.18 0.14 -0.55 8.46 8.22 1w2qA12 ARG 5 HA -0.00 0.14 0.33 -0.75 4.34 4.05 1w2qA12 ARG 5 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.88 1w2qA12 ARG 5 HB3 -0.00 0.04 0.04 -0.04 1.80 1.84 1w2qA12 ARG 5 HG2 -0.00 0.03 -0.00 -0.04 1.67 1.65 1w2qA12 ARG 5 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.69 1w2qA12 ARG 5 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 1w2qA12 ARG 5 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1w2qA12 GLU 6 H -0.00 -0.05 -0.41 -0.55 8.60 7.59 1w2qA12 GLU 6 HA -0.00 0.08 0.41 -0.75 4.29 4.02 1w2qA12 GLU 6 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 1w2qA12 GLU 6 HB3 -0.00 -0.03 0.00 -0.04 1.99 1.92 1w2qA12 GLU 6 HG2 -0.00 0.00 -0.11 -0.04 2.34 2.20 1w2qA12 GLU 6 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 1w2qA12 ARG 7 H -0.00 0.16 -0.23 -0.55 8.46 7.84 1w2qA12 ARG 7 HA -0.00 0.17 0.88 -0.75 4.34 4.63 1w2qA12 ARG 7 HB2 -0.00 -0.01 0.02 -0.04 1.90 1.87 1w2qA12 ARG 7 HB3 -0.00 -0.08 0.13 -0.04 1.80 1.81 1w2qA12 ARG 7 HG2 -0.00 0.10 -0.11 -0.04 1.67 1.61 1w2qA12 ARG 7 HG3 -0.00 -0.11 -0.35 -0.04 1.67 1.17 1w2qA12 ARG 7 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.15 1w2qA12 ARG 7 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1w2qA12 GLY 8 H -0.00 0.10 0.17 -0.55 8.43 8.15 1w2qA12 GLY 8 HA2 -0.00 0.16 0.62 -0.51 4.01 4.28 1w2qA12 GLY 8 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.84 1w2qA12 ARG 9 H -0.00 0.00 -0.10 -0.55 8.46 7.81 1w2qA12 ARG 9 HA -0.00 0.11 0.23 -0.75 4.34 3.93 1w2qA12 ARG 9 HB2 -0.00 -0.09 0.04 -0.04 1.90 1.81 1w2qA12 ARG 9 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 1w2qA12 ARG 9 HG2 -0.00 0.09 -0.06 -0.04 1.67 1.66 1w2qA12 ARG 9 HG3 -0.00 -0.05 -0.05 -0.04 1.67 1.53 1w2qA12 ARG 9 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 1w2qA12 ARG 9 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1w2qA12 GLN 10 H -0.00 -0.10 -0.42 -0.55 8.47 7.40 1w2qA12 GLN 10 HA -0.00 0.10 0.53 -0.75 4.36 4.23 1w2qA12 GLN 10 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.09 1w2qA12 GLN 10 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 1w2qA12 GLN 10 HG2 -0.00 0.06 -0.04 -0.04 2.40 2.38 1w2qA12 GLN 10 HG3 -0.00 -0.08 -0.03 -0.04 2.39 2.24 1w2qA12 GLN 10 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1w2qA12 GLN 10 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1w2qA12 GLY 11 H -0.00 0.10 0.06 -0.55 8.43 8.05 1w2qA12 GLY 11 HA2 -0.00 0.25 0.86 -0.51 4.01 4.61 1w2qA12 GLY 11 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 1w2qA12 ASP 12 H -0.00 0.18 0.16 -0.55 8.40 8.19 1w2qA12 ASP 12 HA -0.00 0.13 0.43 -0.75 4.63 4.43 1w2qA12 ASP 12 HB2 -0.00 0.07 0.05 -0.04 2.71 2.79 1w2qA12 ASP 12 HB3 -0.00 0.04 0.15 -0.04 2.70 2.85 1w2qA12 SER 13 H -0.00 0.08 -0.13 -0.55 8.46 7.86 1w2qA12 SER 13 HA -0.00 0.04 0.34 -0.75 4.49 4.11 1w2qA12 SER 13 HB2 -0.00 0.06 0.00 -0.04 3.95 3.97 1w2qA12 SER 13 HB3 -0.00 0.02 0.02 -0.04 3.93 3.92 1w2qA12 SER 14 H -0.00 0.17 -0.56 -0.55 8.46 7.52 1w2qA12 SER 14 HA -0.00 -0.03 0.30 -0.75 4.49 4.00 1w2qA12 SER 14 HB2 -0.00 0.17 -0.05 -0.04 3.95 4.02 1w2qA12 SER 14 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.82 1w2qA12 SER 15 H -0.00 0.38 -0.36 -0.55 8.46 7.93 1w2qA12 SER 15 HA -0.01 0.03 0.31 -0.75 4.49 4.06 1w2qA12 SER 15 HB2 -0.01 0.11 0.09 -0.04 3.95 4.10 1w2qA12 SER 15 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1w2qA12 CYS 16 H -0.01 0.47 -0.55 -0.55 8.50 7.87 1w2qA12 CYS 16 HA -0.01 0.02 0.38 -0.75 4.58 4.21 1w2qA12 CYS 16 HB2 -0.01 0.00 0.14 -0.04 2.97 3.06 1w2qA12 CYS 16 HB3 -0.01 -0.01 0.22 -0.04 2.97 3.13 1w2qA12 GLU 17 H -0.01 0.25 0.06 -0.55 8.60 8.36 1w2qA12 GLU 17 HA -0.01 -0.03 0.37 -0.75 4.29 3.87 1w2qA12 GLU 17 HB2 -0.01 0.14 0.05 -0.04 2.09 2.23 1w2qA12 GLU 17 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1w2qA12 GLU 17 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1w2qA12 GLU 17 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.38 1w2qA12 ARG 18 H -0.01 0.31 -1.00 -0.55 8.46 7.22 1w2qA12 ARG 18 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1w2qA12 ARG 18 HB2 -0.01 0.14 0.10 -0.04 1.90 2.09 1w2qA12 ARG 18 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1w2qA12 ARG 18 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.54 1w2qA12 ARG 18 HG3 -0.00 0.13 -0.13 -0.04 1.67 1.63 1w2qA12 ARG 18 HD2 -0.00 0.03 -0.14 -0.04 3.22 3.06 1w2qA12 ARG 18 HD3 -0.00 -0.05 -0.13 -0.04 3.22 3.00 1w2qA12 GLN 19 H -0.01 0.79 -0.08 -0.55 8.47 8.62 1w2qA12 GLN 19 HA -0.01 0.12 0.53 -0.75 4.36 4.24 1w2qA12 GLN 19 HB2 -0.02 0.01 0.18 -0.04 2.15 2.28 1w2qA12 GLN 19 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 1w2qA12 GLN 19 HG2 -0.03 0.05 0.08 -0.04 2.40 2.45 1w2qA12 GLN 19 HG3 -0.03 -0.05 -0.07 -0.04 2.39 2.20 1w2qA12 GLN 19 HE21 -0.02 -0.07 -0.01 -0.04 6.97 6.83 1w2qA12 GLN 19 HE22 -0.01 0.41 0.05 -0.04 7.69 8.09 1w2qA12 VAL 20 H -0.01 0.30 -0.25 -0.55 8.24 7.72 1w2qA12 VAL 20 HA -0.02 0.01 0.42 -0.75 4.13 3.79 1w2qA12 VAL 20 HB -0.01 0.20 0.12 -0.04 2.12 2.39 1w2qA12 VAL 20 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 1w2qA12 VAL 20 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 1w2qA12 ASP 21 H -0.01 0.29 -0.42 -0.55 8.40 7.71 1w2qA12 ASP 21 HA -0.00 -0.01 0.35 -0.75 4.63 4.22 1w2qA12 ASP 21 HB2 -0.00 0.25 0.09 -0.04 2.71 3.00 1w2qA12 ASP 21 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.67 1w2qA12 ARG 22 H -0.01 0.29 -0.73 -0.55 8.46 7.46 1w2qA12 ARG 22 HA -0.00 0.11 0.70 -0.75 4.34 4.39 1w2qA12 ARG 22 HB2 -0.01 0.09 0.07 -0.04 1.90 2.01 1w2qA12 ARG 22 HB3 -0.01 0.03 0.09 -0.04 1.80 1.87 1w2qA12 ARG 22 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.50 1w2qA12 ARG 22 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.59 1w2qA12 ARG 22 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1w2qA12 ARG 22 HD3 -0.00 0.05 0.02 -0.04 3.22 3.24 1w2qA12 VAL 23 H -0.01 0.23 -0.24 -0.55 8.24 7.67 1w2qA12 VAL 23 HA -0.02 0.00 0.32 -0.75 4.13 3.68 1w2qA12 VAL 23 HB -0.01 0.15 0.29 -0.04 2.12 2.51 1w2qA12 VAL 23 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 1w2qA12 VAL 23 HG23 -0.03 0.04 0.08 -0.04 0.95 1.00 1w2qA12 ASN 24 H 0.00 0.15 0.01 -0.55 8.53 8.14 1w2qA12 ASN 24 HA 0.01 -0.03 0.29 -0.75 4.76 4.27 1w2qA12 ASN 24 HB2 0.00 0.25 -0.04 -0.04 2.88 3.06 1w2qA12 ASN 24 HB3 0.01 -0.10 0.13 -0.04 2.79 2.78 1w2qA12 ASN 24 HD21 0.00 -0.09 0.02 -0.04 7.03 6.92 1w2qA12 ASN 24 HD22 0.00 0.07 -0.04 -0.04 7.74 7.73 1w2qA12 LEU 25 H 0.02 0.08 -0.21 -0.55 8.37 7.70 1w2qA12 LEU 25 HA 0.03 0.26 0.75 -0.75 4.35 4.63 1w2qA12 LEU 25 HB2 0.03 0.02 0.06 -0.04 1.64 1.70 1w2qA12 LEU 25 HB3 0.05 -0.20 0.21 -0.04 1.64 1.66 1w2qA12 LEU 25 HG 0.04 -0.08 0.00 -0.04 1.64 1.56 1w2qA12 LEU 25 HD13 0.01 0.04 -0.29 -0.04 0.93 0.64 1w2qA12 LEU 25 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 1w2qA12 LYS 26 H 0.02 0.44 -0.32 -0.55 8.42 8.00 1w2qA12 LYS 26 HA 0.02 0.06 0.37 -0.75 4.32 4.02 1w2qA12 LYS 26 HB2 0.01 0.09 0.09 -0.04 1.87 2.01 1w2qA12 LYS 26 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 1w2qA12 LYS 26 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1w2qA12 LYS 26 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.33 1w2qA12 LYS 26 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1w2qA12 LYS 26 HD3 0.01 0.06 -0.03 -0.04 1.68 1.68 1w2qA12 LYS 26 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1w2qA12 LYS 26 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 1w2qA12 PRO 27 HA 0.03 0.10 0.40 -0.51 4.44 4.45 1w2qA12 PRO 27 HB2 0.03 0.05 0.01 -0.04 2.28 2.33 1w2qA12 PRO 27 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1w2qA12 PRO 27 HG2 0.03 -0.03 0.07 -0.04 2.03 2.06 1w2qA12 PRO 27 HG3 0.02 0.15 0.08 -0.04 2.03 2.24 1w2qA12 PRO 27 HD2 0.03 -0.02 0.06 -0.04 3.68 3.70 1w2qA12 PRO 27 HD3 0.02 0.19 0.14 -0.04 3.65 3.96 1w2qA12 CYS 28 H 0.06 0.18 -0.32 -0.55 8.50 7.86 1w2qA12 CYS 28 HA 0.12 0.09 0.44 -0.75 4.58 4.47 1w2qA12 CYS 28 HB2 0.08 0.05 0.13 -0.04 2.97 3.20 1w2qA12 CYS 28 HB3 0.13 0.04 -0.02 -0.04 2.97 3.08 1w2qA12 GLU 29 H 0.08 0.49 -0.07 -0.55 8.60 8.56 1w2qA12 GLU 29 HA 0.14 0.00 0.33 -0.75 4.29 4.01 1w2qA12 GLU 29 HB2 0.07 0.07 0.10 -0.04 2.09 2.28 1w2qA12 GLU 29 HB3 0.00 0.13 -0.00 -0.04 1.99 2.08 1w2qA12 GLU 29 HG2 -0.20 -0.05 -0.03 -0.04 2.34 2.02 1w2qA12 GLU 29 HG3 0.13 -0.04 -0.02 -0.04 2.34 2.37 1w2qA12 GLN 30 H 0.04 0.28 -0.80 -0.55 8.47 7.45 1w2qA12 GLN 30 HA -0.02 -0.00 0.46 -0.75 4.36 4.04 1w2qA12 GLN 30 HB2 0.01 0.13 0.13 -0.04 2.15 2.37 1w2qA12 GLN 30 HB3 0.04 0.19 0.14 -0.04 2.02 2.35 1w2qA12 GLN 30 HG2 0.02 -0.01 0.00 -0.04 2.40 2.36 1w2qA12 GLN 30 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 1w2qA12 GLN 30 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 1w2qA12 GLN 30 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1w2qA12 HIS 31 H 0.15 0.66 -0.12 -0.55 8.41 8.56 1w2qA12 HIS 31 HA 0.02 0.02 0.58 -0.75 4.63 4.50 1w2qA12 HIS 31 HB2 0.03 -0.05 0.11 -0.04 3.26 3.31 1w2qA12 HIS 31 HB3 0.05 0.15 0.21 -0.04 3.20 3.56 1w2qA12 HIS 31 HD2 0.05 0.00 -0.12 -0.04 6.97 6.86 1w2qA12 HIS 31 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 1w2qA12 ILE 32 H 0.04 0.33 -0.40 -0.55 8.25 7.67 1w2qA12 ILE 32 HA -0.15 0.10 0.69 -0.75 4.18 4.06 1w2qA12 ILE 32 HB 0.32 0.03 -0.02 -0.04 1.89 2.18 1w2qA12 ILE 32 HG12 0.17 0.00 -0.09 -0.04 1.49 1.53 1w2qA12 ILE 32 HG13 0.13 0.05 0.24 -0.04 1.21 1.59 1w2qA12 ILE 32 HG23 0.19 -0.01 -0.09 -0.04 0.93 0.98 1w2qA12 ILE 32 HD13 0.35 -0.02 -0.12 -0.04 0.88 1.05 1w2qA12 MET 33 H -0.09 0.73 0.13 -0.55 8.47 8.69 1w2qA12 MET 33 HA -0.17 -0.00 0.37 -0.75 4.52 3.96 1w2qA12 MET 33 HB2 -0.10 0.04 0.13 -0.04 2.15 2.18 1w2qA12 MET 33 HB3 -0.13 -0.03 0.02 -0.04 2.03 1.85 1w2qA12 MET 33 HG2 -0.46 -0.07 0.01 -0.04 2.63 2.07 1w2qA12 MET 33 HG3 -0.32 0.24 0.10 -0.04 2.56 2.55 1w2qA12 MET 33 HE3 -0.28 -0.02 0.02 -0.04 2.10 1.77 1w2qA12 GLN 34 H -0.06 0.34 -0.42 -0.55 8.47 7.79 1w2qA12 GLN 34 HA -0.02 0.03 0.39 -0.75 4.36 4.01 1w2qA12 GLN 34 HB2 -0.00 0.06 0.13 -0.04 2.15 2.29 1w2qA12 GLN 34 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1w2qA12 GLN 34 HG2 -0.00 0.05 -0.28 -0.04 2.40 2.13 1w2qA12 GLN 34 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 1w2qA12 GLN 34 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1w2qA12 GLN 34 HE22 0.04 -0.16 0.02 -0.04 7.69 7.55 1w2qA12 ARG 35 H -0.11 0.26 -0.27 -0.55 8.46 7.79 1w2qA12 ARG 35 HA -0.02 0.03 0.47 -0.75 4.34 4.07 1w2qA12 ARG 35 HB2 -0.11 0.10 0.26 -0.04 1.90 2.11 1w2qA12 ARG 35 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.77 1w2qA12 ARG 35 HG2 -0.04 -0.04 0.10 -0.04 1.67 1.65 1w2qA12 ARG 35 HG3 -0.24 0.17 0.16 -0.04 1.67 1.72 1w2qA12 ARG 35 HD2 -0.10 -0.01 0.06 -0.04 3.22 3.13 1w2qA12 ARG 35 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1w2qA12 ILE 36 H 0.00 0.44 -0.01 -0.55 8.25 8.13 1w2qA12 ILE 36 HA 0.05 0.00 0.34 -0.75 4.18 3.82 1w2qA12 ILE 36 HB 0.06 -0.08 -0.01 -0.04 1.89 1.83 1w2qA12 ILE 36 HG12 -0.02 0.14 0.05 -0.04 1.49 1.62 1w2qA12 ILE 36 HG13 -0.00 0.01 -0.17 -0.04 1.21 1.00 1w2qA12 ILE 36 HG23 0.13 0.04 -0.30 -0.04 0.93 0.76 1w2qA12 ILE 36 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1w2qA12 MET 37 H -0.01 0.38 -0.70 -0.55 8.47 7.60 1w2qA12 MET 37 HA 0.01 -0.07 0.42 -0.75 4.52 4.13 1w2qA12 MET 37 HB2 -0.01 0.29 0.25 -0.04 2.15 2.65 1w2qA12 MET 37 HB3 0.00 -0.09 0.03 -0.04 2.03 1.93 1w2qA12 MET 37 HG2 -0.01 -0.10 0.06 -0.04 2.63 2.53 1w2qA12 MET 37 HG3 -0.03 0.20 0.09 -0.04 2.56 2.78 1w2qA12 MET 37 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 1w2qA12 GLY 38 H 0.02 0.73 -0.03 -0.55 8.43 8.61 1w2qA12 GLY 38 HA2 0.02 0.02 0.42 -0.51 4.01 3.96 1w2qA12 GLY 38 HA3 0.02 -0.04 0.46 -0.51 4.01 3.93 1w2qA12 GLU 39 H 0.06 0.36 -0.27 -0.55 8.60 8.21 1w2qA12 GLU 39 HA 0.09 0.11 0.67 -0.75 4.29 4.40 1w2qA12 GLU 39 HB2 0.14 0.12 0.18 -0.04 2.09 2.49 1w2qA12 GLU 39 HB3 0.36 -0.00 0.11 -0.04 1.99 2.42 1w2qA12 GLU 39 HG2 0.29 -0.11 0.12 -0.04 2.34 2.60 1w2qA12 GLU 39 HG3 0.12 0.05 0.05 -0.04 2.34 2.51 1w2qA12 GLN 40 H 0.06 0.31 -0.22 -0.55 8.47 8.07 1w2qA12 GLN 40 HA 0.08 0.00 0.38 -0.75 4.36 4.07 1w2qA12 GLN 40 HB2 0.03 0.18 0.18 -0.04 2.15 2.50 1w2qA12 GLN 40 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 1w2qA12 GLN 40 HG2 0.05 -0.09 -0.07 -0.04 2.40 2.25 1w2qA12 GLN 40 HG3 0.05 0.22 0.02 -0.04 2.39 2.64 1w2qA12 GLN 40 HE21 0.02 -0.12 -0.11 -0.04 6.97 6.72 1w2qA12 GLN 40 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1w2qA12 GLU 41 H 0.03 0.34 -0.24 -0.55 8.60 8.18 1w2qA12 GLU 41 HA 0.02 -0.03 0.40 -0.75 4.29 3.93 1w2qA12 GLU 41 HB2 0.01 0.17 0.12 -0.04 2.09 2.35 1w2qA12 GLU 41 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1w2qA12 GLU 41 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1w2qA12 GLU 41 HG3 0.01 0.20 0.10 -0.04 2.34 2.61 1w2qA12 GLN 42 H 0.00 0.31 -0.35 -0.55 8.47 7.89 1w2qA12 GLN 42 HA -0.01 0.06 0.89 -0.75 4.36 4.54 1w2qA12 GLN 42 HB2 -0.11 0.13 0.10 -0.04 2.15 2.23 1w2qA12 GLN 42 HB3 -0.18 -0.18 0.06 -0.04 2.02 1.68 1w2qA12 GLN 42 HG2 -0.05 0.04 -0.06 -0.04 2.40 2.28 1w2qA12 GLN 42 HG3 -0.03 -0.07 -0.50 -0.04 2.39 1.75 1w2qA12 GLN 42 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1w2qA12 GLN 42 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.54 1w2qA12 TYR 43 H -0.11 0.02 0.18 -0.55 8.29 7.83 1w2qA12 TYR 43 HA -0.25 0.31 0.87 -0.75 4.56 4.74 1w2qA12 TYR 43 HB2 0.00 -0.01 0.06 -0.04 3.06 3.07 1w2qA12 TYR 43 HB3 -0.02 0.06 -0.00 -0.04 2.98 2.98 1w2qA12 TYR 43 HD2 -0.02 0.04 -0.07 -0.04 7.15 7.05 1w2qA12 TYR 43 HE2 -0.02 0.01 0.00 -0.04 6.85 6.80 1w2qA12 ASP 44 H -1.06 -0.04 0.14 -0.55 8.40 6.89 1w2qA12 ASP 44 HA -0.46 0.07 0.42 -0.75 4.63 3.90 1w2qA12 ASP 44 HB2 -0.31 0.02 0.06 -0.04 2.71 2.44 1w2qA12 ASP 44 HB3 -0.73 -0.02 0.14 -0.04 2.70 2.05 1w2qA12 SER 45 H -0.43 0.06 -0.36 -0.55 8.46 7.19 1w2qA12 SER 45 HA -0.23 0.17 0.79 -0.75 4.49 4.47 1w2qA12 SER 45 HB2 -0.14 -0.01 -0.19 -0.04 3.95 3.57 1w2qA12 SER 45 HB3 -0.16 -0.04 -0.09 -0.04 3.93 3.61 1w2qA12 TYR 46 H 0.02 0.15 0.10 -0.55 8.29 8.01 1w2qA12 TYR 46 HA -0.00 0.26 0.93 -0.75 4.56 5.00 1w2qA12 TYR 46 HB2 0.00 -0.04 0.08 -0.04 3.06 3.06 1w2qA12 TYR 46 HB3 0.01 -0.01 0.01 -0.04 2.98 2.94 1w2qA12 TYR 46 HD2 0.01 -0.04 0.02 -0.04 7.15 7.10 1w2qA12 TYR 46 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 1w2qA12 ASP 47 H 0.10 0.30 0.12 -0.55 8.40 8.37 1w2qA12 ASP 47 HA 0.05 0.11 0.61 -0.75 4.63 4.65 1w2qA12 ASP 47 HB2 0.01 0.05 -0.34 -0.04 2.71 2.39 1w2qA12 ASP 47 HB3 0.01 0.01 -0.17 -0.04 2.70 2.51 1w2qA12 ILE 48 H 0.03 0.17 0.12 -0.55 8.25 8.03 1w2qA12 ILE 48 HA 0.03 0.18 0.94 -0.75 4.18 4.57 1w2qA12 ILE 48 HB 0.03 -0.01 0.08 -0.04 1.89 1.95 1w2qA12 ILE 48 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.32 1w2qA12 ILE 48 HG13 0.02 0.02 -0.06 -0.04 1.21 1.15 1w2qA12 ILE 48 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1w2qA12 ILE 48 HD13 0.03 0.02 -0.28 -0.04 0.88 0.61 1w2qA12 ARG 49 H 0.02 0.23 0.18 -0.55 8.46 8.33 1w2qA12 ARG 49 HA 0.02 0.17 0.93 -0.75 4.34 4.71 1w2qA12 ARG 49 HB2 0.01 0.03 -0.15 -0.04 1.90 1.76 1w2qA12 ARG 49 HB3 0.01 0.00 0.03 -0.04 1.80 1.81 1w2qA12 ARG 49 HG2 0.02 0.03 -0.18 -0.04 1.67 1.49 1w2qA12 ARG 49 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 1w2qA12 ARG 49 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 1w2qA12 ARG 49 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 1w2qA12 SER 50 H 0.02 0.22 0.17 -0.55 8.46 8.32 1w2qA12 SER 50 HA 0.05 0.18 0.91 -0.75 4.49 4.88 1w2qA12 SER 50 HB2 0.06 -0.01 0.04 -0.04 3.95 4.00 1w2qA12 SER 50 HB3 0.06 0.04 -0.15 -0.04 3.93 3.85 1w2qA12 THR 51 H 0.04 0.15 0.18 -0.55 8.28 8.10 1w2qA12 THR 51 HA 0.02 0.28 0.96 -0.75 4.39 4.89 1w2qA12 THR 51 HB 0.01 0.01 0.12 -0.04 4.32 4.43 1w2qA12 THR 51 HG23 0.02 0.02 -0.26 -0.04 1.22 0.95 1w2qA12 ARG 52 H 0.01 0.24 0.16 -0.55 8.46 8.32 1w2qA12 ARG 52 HA 0.01 0.11 0.38 -0.75 4.34 4.08 1w2qA12 ARG 52 HB2 0.01 -0.04 0.14 -0.04 1.90 1.97 1w2qA12 ARG 52 HB3 0.01 0.07 0.04 -0.04 1.80 1.87 1w2qA12 ARG 52 HG2 0.01 0.05 0.07 -0.04 1.67 1.75 1w2qA12 ARG 52 HG3 0.01 -0.02 0.14 -0.04 1.67 1.75 1w2qA12 ARG 52 HD2 0.00 -0.00 0.04 -0.04 3.22 3.23 1w2qA12 ARG 52 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 1w2qA12 SER 53 H 0.01 0.09 -0.20 -0.55 8.46 7.81 1w2qA12 SER 53 HA 0.01 0.10 0.37 -0.75 4.49 4.21 1w2qA12 SER 53 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1w2qA12 SER 53 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1w2qA12 SER 54 H 0.02 0.29 -0.50 -0.55 8.46 7.72 1w2qA12 SER 54 HA 0.04 0.01 0.40 -0.75 4.49 4.18 1w2qA12 SER 54 HB2 0.03 0.15 0.10 -0.04 3.95 4.19 1w2qA12 SER 54 HB3 0.09 0.01 0.11 -0.04 3.93 4.10 1w2qA12 ASP 55 H 0.01 0.52 -0.30 -0.55 8.40 8.08 1w2qA12 ASP 55 HA -0.02 -0.00 0.33 -0.75 4.63 4.19 1w2qA12 ASP 55 HB2 -0.00 0.13 0.11 -0.04 2.71 2.91 1w2qA12 ASP 55 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 1w2qA12 GLN 56 H 0.00 0.51 -0.50 -0.55 8.47 7.93 1w2qA12 GLN 56 HA -0.00 0.05 0.47 -0.75 4.36 4.12 1w2qA12 GLN 56 HB2 0.01 -0.02 0.14 -0.04 2.15 2.23 1w2qA12 GLN 56 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1w2qA12 GLN 56 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1w2qA12 GLN 56 HG3 0.01 -0.04 -0.11 -0.04 2.39 2.21 1w2qA12 GLN 56 HE21 0.00 -0.04 0.06 -0.04 6.97 6.96 1w2qA12 GLN 56 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1w2qA12 GLN 57 H 0.01 0.30 -0.01 -0.55 8.47 8.22 1w2qA12 GLN 57 HA 0.01 -0.02 0.36 -0.75 4.36 3.96 1w2qA12 GLN 57 HB2 0.00 0.12 0.13 -0.04 2.15 2.37 1w2qA12 GLN 57 HB3 0.05 -0.01 0.04 -0.04 2.02 2.06 1w2qA12 GLN 57 HG2 0.05 -0.01 0.04 -0.04 2.40 2.44 1w2qA12 GLN 57 HG3 0.03 -0.01 0.10 -0.04 2.39 2.48 1w2qA12 GLN 57 HE21 0.05 -0.02 -0.10 -0.04 6.97 6.86 1w2qA12 GLN 57 HE22 0.06 0.09 -0.17 -0.04 7.69 7.63 1w2qA12 GLN 58 H -0.04 0.37 -0.50 -0.55 8.47 7.75 1w2qA12 GLN 58 HA -0.10 -0.03 0.30 -0.75 4.36 3.77 1w2qA12 GLN 58 HB2 -0.07 -0.04 0.08 -0.04 2.15 2.07 1w2qA12 GLN 58 HB3 -0.04 0.22 0.07 -0.04 2.02 2.24 1w2qA12 GLN 58 HG2 -0.04 -0.04 -0.12 -0.04 2.40 2.17 1w2qA12 GLN 58 HG3 -0.08 -0.03 0.02 -0.04 2.39 2.27 1w2qA12 GLN 58 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 1w2qA12 GLN 58 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.60 1w2qA12 ARG 59 H -0.01 0.47 -0.42 -0.55 8.46 7.94 1w2qA12 ARG 59 HA -0.00 -0.01 0.33 -0.75 4.34 3.91 1w2qA12 ARG 59 HB2 -0.00 0.03 0.16 -0.04 1.90 2.04 1w2qA12 ARG 59 HB3 0.00 0.03 0.08 -0.04 1.80 1.88 1w2qA12 ARG 59 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.51 1w2qA12 ARG 59 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1w2qA12 ARG 59 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1w2qA12 ARG 59 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1w2qA12 CYS 60 H 0.01 0.43 -0.36 -0.55 8.50 8.03 1w2qA12 CYS 60 HA 0.03 0.03 0.34 -0.75 4.58 4.23 1w2qA12 CYS 60 HB2 0.03 -0.07 0.09 -0.04 2.97 2.99 1w2qA12 CYS 60 HB3 0.03 0.12 0.17 -0.04 2.97 3.25 1w2qA12 CYS 61 H 0.04 0.17 0.00 -0.55 8.50 8.16 1w2qA12 CYS 61 HA 0.14 -0.03 0.32 -0.75 4.58 4.26 1w2qA12 CYS 61 HB2 0.06 -0.06 0.08 -0.04 2.97 3.01 1w2qA12 CYS 61 HB3 0.00 0.10 0.03 -0.04 2.97 3.06 1w2qA12 ASP 62 H 0.01 0.43 -0.50 -0.55 8.40 7.79 1w2qA12 ASP 62 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 1w2qA12 ASP 62 HB2 0.01 0.16 0.22 -0.04 2.71 3.04 1w2qA12 ASP 62 HB3 0.00 -0.08 0.05 -0.04 2.70 2.63 1w2qA12 GLU 63 H 0.02 0.99 0.02 -0.55 8.60 9.09 1w2qA12 GLU 63 HA 0.02 -0.07 0.59 -0.75 4.29 4.07 1w2qA12 GLU 63 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 1w2qA12 GLU 63 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 1w2qA12 GLU 63 HG2 0.01 -0.15 -0.36 -0.04 2.34 1.79 1w2qA12 GLU 63 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 1w2qA12 LEU 64 H 0.05 0.46 -0.00 -0.55 8.37 8.33 1w2qA12 LEU 64 HA 0.02 -0.03 0.31 -0.75 4.35 3.90 1w2qA12 LEU 64 HB2 0.05 -0.05 0.05 -0.04 1.64 1.65 1w2qA12 LEU 64 HB3 0.14 0.12 0.04 -0.04 1.64 1.91 1w2qA12 LEU 64 HG 0.03 0.03 0.08 -0.04 1.64 1.74 1w2qA12 LEU 64 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.79 1w2qA12 LEU 64 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1w2qA12 ASN 65 H 0.05 0.26 -1.05 -0.55 8.53 7.24 1w2qA12 ASN 65 HA 0.06 0.05 0.44 -0.75 4.76 4.56 1w2qA12 ASN 65 HB2 0.02 0.28 0.20 -0.04 2.88 3.35 1w2qA12 ASN 65 HB3 0.02 -0.08 0.08 -0.04 2.79 2.77 1w2qA12 ASN 65 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 1w2qA12 ASN 65 HD22 0.01 -0.06 -0.12 -0.04 7.74 7.52 1w2qA12 GLU 66 H 0.02 0.33 -0.02 -0.55 8.60 8.38 1w2qA12 GLU 66 HA 0.01 0.04 0.38 -0.75 4.29 3.98 1w2qA12 GLU 66 HB2 0.01 0.26 -0.17 -0.04 2.09 2.16 1w2qA12 GLU 66 HB3 0.01 -0.05 -0.09 -0.04 1.99 1.82 1w2qA12 GLU 66 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1w2qA12 GLU 66 HG3 0.01 0.02 0.17 -0.04 2.34 2.50 1w2qA12 MET 67 H 0.01 0.19 0.38 -0.55 8.47 8.51 1w2qA12 MET 67 HA 0.01 0.11 0.62 -0.75 4.52 4.50 1w2qA12 MET 67 HB2 0.01 -0.05 0.20 -0.04 2.15 2.27 1w2qA12 MET 67 HB3 0.01 -0.01 0.14 -0.04 2.03 2.13 1w2qA12 MET 67 HG2 0.01 -0.00 0.03 -0.04 2.63 2.62 1w2qA12 MET 67 HG3 0.01 0.09 0.16 -0.04 2.56 2.78 1w2qA12 MET 67 HE3 0.01 0.02 -0.15 -0.04 2.10 1.95 1w2qA12 GLU 68 H 0.01 0.79 -0.05 -0.55 8.60 8.80 1w2qA12 GLU 68 HA 0.01 0.13 0.43 -0.75 4.29 4.10 1w2qA12 GLU 68 HB2 0.01 -0.15 -0.48 -0.04 2.09 1.43 1w2qA12 GLU 68 HB3 0.01 -0.04 -0.20 -0.04 1.99 1.72 1w2qA12 GLU 68 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 1w2qA12 GLU 68 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 1w2qA12 ASN 69 H 0.01 0.16 -0.89 -0.55 8.53 7.26 1w2qA12 ASN 69 HA 0.00 0.04 0.26 -0.75 4.76 4.31 1w2qA12 ASN 69 HB2 -0.00 0.12 -0.10 -0.04 2.88 2.85 1w2qA12 ASN 69 HB3 -0.00 -0.06 0.11 -0.04 2.79 2.80 1w2qA12 ASN 69 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 1w2qA12 ASN 69 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 1w2qA12 THR 70 H 0.00 0.02 -0.24 -0.55 8.28 7.50 1w2qA12 THR 70 HA -0.02 0.13 0.44 -0.75 4.39 4.19 1w2qA12 THR 70 HB -0.03 -0.11 0.04 -0.04 4.32 4.17 1w2qA12 THR 70 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.11 1w2qA12 GLN 71 H -0.02 -0.01 0.15 -0.55 8.47 8.05 1w2qA12 GLN 71 HA -0.01 0.19 0.76 -0.75 4.36 4.55 1w2qA12 GLN 71 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.10 1w2qA12 GLN 71 HB3 -0.01 -0.06 -0.01 -0.04 2.02 1.90 1w2qA12 GLN 71 HG2 -0.00 0.05 -0.10 -0.04 2.40 2.30 1w2qA12 GLN 71 HG3 -0.01 0.10 -0.67 -0.04 2.39 1.78 1w2qA12 GLN 71 HE21 -0.00 0.04 -0.06 -0.04 6.97 6.91 1w2qA12 GLN 71 HE22 -0.00 -0.06 -0.04 -0.04 7.69 7.55 1w2qA12 GLY 72 H -0.02 0.19 0.23 -0.55 8.43 8.27 1w2qA12 GLY 72 HA2 -0.02 0.09 0.43 -0.51 4.01 4.00 1w2qA12 GLY 72 HA3 -0.02 0.09 0.36 -0.51 4.01 3.93 1w2qA12 CYS 73 H -0.02 0.22 0.18 -0.55 8.50 8.33 1w2qA12 CYS 73 HA -0.03 0.00 0.34 -0.75 4.58 4.14 1w2qA12 CYS 73 HB2 -0.03 0.33 0.21 -0.04 2.97 3.44 1w2qA12 CYS 73 HB3 -0.03 -0.09 0.14 -0.04 2.97 2.95 1w2qA12 MET 74 H -0.05 0.13 -0.15 -0.55 8.47 7.85 1w2qA12 MET 74 HA -0.16 0.14 0.28 -0.75 4.52 4.03 1w2qA12 MET 74 HB2 -0.06 -0.07 0.11 -0.04 2.15 2.08 1w2qA12 MET 74 HB3 -0.22 0.05 -0.01 -0.04 2.03 1.82 1w2qA12 MET 74 HG2 -0.13 0.05 -0.04 -0.04 2.63 2.47 1w2qA12 MET 74 HG3 -0.05 -0.11 0.02 -0.04 2.56 2.39 1w2qA12 MET 74 HE3 -0.05 -0.03 -0.00 -0.04 2.10 1.98 1w2qA12 CYS 75 H -0.05 0.14 -0.16 -0.55 8.50 7.88 1w2qA12 CYS 75 HA -0.04 0.08 0.35 -0.75 4.58 4.22 1w2qA12 CYS 75 HB2 -0.02 -0.07 -0.00 -0.04 2.97 2.83 1w2qA12 CYS 75 HB3 -0.02 0.06 -0.05 -0.04 2.97 2.92 1w2qA12 GLU 76 H -0.04 0.06 -0.37 -0.55 8.60 7.71 1w2qA12 GLU 76 HA -0.02 -0.00 0.34 -0.75 4.29 3.86 1w2qA12 GLU 76 HB2 -0.02 -0.10 0.08 -0.04 2.09 2.01 1w2qA12 GLU 76 HB3 -0.03 0.20 0.04 -0.04 1.99 2.17 1w2qA12 GLU 76 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 1w2qA12 GLU 76 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 1w2qA12 ALA 77 H -0.07 0.49 -0.66 -0.55 8.40 7.62 1w2qA12 ALA 77 HA -0.05 0.05 0.57 -0.75 4.34 4.15 1w2qA12 ALA 77 HB3 -0.13 0.01 0.11 -0.04 1.41 1.35 1w2qA12 LEU 78 H -0.09 0.47 0.12 -0.55 8.37 8.33 1w2qA12 LEU 78 HA -0.00 0.01 0.42 -0.75 4.35 4.02 1w2qA12 LEU 78 HB2 -0.03 0.05 0.16 -0.04 1.64 1.77 1w2qA12 LEU 78 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 1w2qA12 LEU 78 HG 0.06 0.05 -0.01 -0.04 1.64 1.70 1w2qA12 LEU 78 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1w2qA12 LEU 78 HD23 -0.30 0.00 -0.04 -0.04 0.89 0.51 1w2qA12 GLN 79 H -0.02 0.64 -0.12 -0.55 8.47 8.41 1w2qA12 GLN 79 HA 0.00 -0.01 0.36 -0.75 4.36 3.97 1w2qA12 GLN 79 HB2 -0.01 0.06 0.04 -0.04 2.15 2.20 1w2qA12 GLN 79 HB3 -0.00 -0.08 -0.00 -0.04 2.02 1.89 1w2qA12 GLN 79 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 1w2qA12 GLN 79 HG3 -0.02 0.19 0.07 -0.04 2.39 2.59 1w2qA12 GLN 79 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.89 1w2qA12 GLN 79 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 1w2qA12 GLN 80 H -0.01 0.37 -0.50 -0.55 8.47 7.78 1w2qA12 GLN 80 HA 0.01 -0.03 0.38 -0.75 4.36 3.97 1w2qA12 GLN 80 HB2 -0.01 0.15 0.23 -0.04 2.15 2.48 1w2qA12 GLN 80 HB3 -0.00 0.12 0.22 -0.04 2.02 2.31 1w2qA12 GLN 80 HG2 -0.00 0.04 0.05 -0.04 2.40 2.45 1w2qA12 GLN 80 HG3 0.01 -0.06 -0.18 -0.04 2.39 2.12 1w2qA12 GLN 80 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 1w2qA12 GLN 80 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1w2qA12 ILE 81 H 0.02 0.49 -0.20 -0.55 8.25 8.01 1w2qA12 ILE 81 HA 0.04 -0.03 0.33 -0.75 4.18 3.77 1w2qA12 ILE 81 HB 0.09 0.16 0.20 -0.04 1.89 2.30 1w2qA12 ILE 81 HG12 0.03 -0.17 0.04 -0.04 1.49 1.36 1w2qA12 ILE 81 HG13 0.02 0.33 0.12 -0.04 1.21 1.64 1w2qA12 ILE 81 HG23 0.11 -0.02 -0.08 -0.04 0.93 0.90 1w2qA12 ILE 81 HD13 0.07 -0.00 0.02 -0.04 0.88 0.92 1w2qA12 MET 82 H 0.09 0.50 -0.11 -0.55 8.47 8.40 1w2qA12 MET 82 HA 0.22 0.00 0.28 -0.75 4.52 4.27 1w2qA12 MET 82 HB2 0.07 0.12 0.13 -0.04 2.15 2.43 1w2qA12 MET 82 HB3 0.15 -0.04 -0.02 -0.04 2.03 2.08 1w2qA12 MET 82 HG2 0.34 -0.03 0.00 -0.04 2.63 2.90 1w2qA12 MET 82 HG3 0.09 0.17 0.07 -0.04 2.56 2.85 1w2qA12 MET 82 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 1w2qA12 GLU 83 H 0.05 0.56 -0.21 -0.55 8.60 8.44 1w2qA12 GLU 83 HA 0.03 -0.05 0.44 -0.75 4.29 3.96 1w2qA12 GLU 83 HB2 0.02 0.16 0.12 -0.04 2.09 2.35 1w2qA12 GLU 83 HB3 0.02 -0.03 0.13 -0.04 1.99 2.06 1w2qA12 GLU 83 HG2 0.02 -0.17 0.05 -0.04 2.34 2.20 1w2qA12 GLU 83 HG3 0.02 0.18 0.08 -0.04 2.34 2.58 1w2qA12 ASN 84 H 0.04 0.41 -0.74 -0.55 8.53 7.69 1w2qA12 ASN 84 HA 0.01 0.06 0.65 -0.75 4.76 4.73 1w2qA12 ASN 84 HB2 0.02 0.02 0.04 -0.04 2.88 2.91 1w2qA12 ASN 84 HB3 0.03 0.11 0.16 -0.04 2.79 3.05 1w2qA12 ASN 84 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1w2qA12 ASN 84 HD22 0.01 -0.02 0.03 -0.04 7.74 7.71 1w2qA12 GLN 85 H 0.03 0.43 -0.11 -0.55 8.47 8.27 1w2qA12 GLN 85 HA -0.01 0.06 0.50 -0.75 4.36 4.16 1w2qA12 GLN 85 HB2 -0.02 -0.00 -0.07 -0.04 2.15 2.02 1w2qA12 GLN 85 HB3 -0.04 -0.09 0.20 -0.04 2.02 2.04 1w2qA12 GLN 85 HG2 -0.01 0.04 0.23 -0.04 2.40 2.63 1w2qA12 GLN 85 HG3 -0.00 0.04 -0.42 -0.04 2.39 1.96 1w2qA12 GLN 85 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.85 1w2qA12 GLN 85 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1w2qA12 CYS 86 H 0.02 0.32 0.16 -0.55 8.50 8.45 1w2qA12 CYS 86 HA 0.01 0.07 0.68 -0.75 4.58 4.60 1w2qA12 CYS 86 HB2 0.07 -0.05 0.05 -0.04 2.97 3.00 1w2qA12 CYS 86 HB3 0.11 -0.05 0.04 -0.04 2.97 3.03 1w2qA12 ASP 87 H -0.00 0.14 -0.28 -0.55 8.40 7.71 1w2qA12 ASP 87 HA 0.00 0.09 0.31 -0.75 4.63 4.28 1w2qA12 ASP 87 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.65 1w2qA12 ASP 87 HB3 -0.01 0.03 0.03 -0.04 2.70 2.72 1w2qA12 ARG 88 H -0.04 0.17 -0.82 -0.55 8.46 7.21 1w2qA12 ARG 88 HA -0.03 0.10 0.48 -0.75 4.34 4.14 1w2qA12 ARG 88 HB2 -0.11 0.09 0.04 -0.04 1.90 1.88 1w2qA12 ARG 88 HB3 -0.08 -0.03 0.02 -0.04 1.80 1.67 1w2qA12 ARG 88 HG2 -0.04 0.00 -0.01 -0.04 1.67 1.58 1w2qA12 ARG 88 HG3 -0.05 -0.00 -0.04 -0.04 1.67 1.53 1w2qA12 ARG 88 HD2 -0.11 0.03 0.00 -0.04 3.22 3.09 1w2qA12 ARG 88 HD3 -0.07 -0.02 -0.00 -0.04 3.22 3.09 1w2qA12 LEU 89 H -0.00 0.74 -0.13 -0.55 8.37 8.43 1w2qA12 LEU 89 HA 0.03 -0.08 0.38 -0.75 4.35 3.93 1w2qA12 LEU 89 HB2 0.05 0.14 0.03 -0.04 1.64 1.83 1w2qA12 LEU 89 HB3 0.08 -0.05 0.08 -0.04 1.64 1.71 1w2qA12 LEU 89 HG 0.08 0.02 0.20 -0.04 1.64 1.90 1w2qA12 LEU 89 HD13 0.27 0.00 -0.01 -0.04 0.93 1.14 1w2qA12 LEU 89 HD23 0.09 -0.04 -0.15 -0.04 0.89 0.75 1w2qA12 GLN 90 H 0.01 0.27 -0.77 -0.55 8.47 7.43 1w2qA12 GLN 90 HA 0.01 0.01 0.26 -0.75 4.36 3.88 1w2qA12 GLN 90 HB2 0.00 0.13 0.13 -0.04 2.15 2.37 1w2qA12 GLN 90 HB3 0.00 -0.02 0.01 -0.04 2.02 1.97 1w2qA12 GLN 90 HG2 0.00 -0.05 -0.06 -0.04 2.40 2.25 1w2qA12 GLN 90 HG3 0.01 -0.01 0.07 -0.04 2.39 2.42 1w2qA12 GLN 90 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 1w2qA12 GLN 90 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1w2qA12 ASP 91 H 0.01 0.28 -0.63 -0.55 8.40 7.51 1w2qA12 ASP 91 HA 0.01 0.08 0.61 -0.75 4.63 4.57 1w2qA12 ASP 91 HB2 0.00 0.14 0.14 -0.04 2.71 2.96 1w2qA12 ASP 91 HB3 0.01 -0.28 0.19 -0.04 2.70 2.58 1w2qA12 ARG 92 H 0.01 0.21 0.23 -0.55 8.46 8.36 1w2qA12 ARG 92 HA 0.02 0.14 0.41 -0.75 4.34 4.15 1w2qA12 ARG 92 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 1w2qA12 ARG 92 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 1w2qA12 ARG 92 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 1w2qA12 ARG 92 HG3 0.01 0.04 0.14 -0.04 1.67 1.82 1w2qA12 ARG 92 HD2 0.00 0.02 0.04 -0.04 3.22 3.25 1w2qA12 ARG 92 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 1w2qA12 GLN 93 H 0.02 -0.04 -0.60 -0.55 8.47 7.30 1w2qA12 GLN 93 HA 0.04 0.20 0.68 -0.75 4.36 4.51 1w2qA12 GLN 93 HB2 0.03 -0.05 0.06 -0.04 2.15 2.15 1w2qA12 GLN 93 HB3 0.05 0.09 -0.01 -0.04 2.02 2.11 1w2qA12 GLN 93 HG2 0.02 0.06 -0.06 -0.04 2.40 2.38 1w2qA12 GLN 93 HG3 0.01 -0.09 -0.03 -0.04 2.39 2.24 1w2qA12 GLN 93 HE21 0.00 -0.06 0.01 -0.04 6.97 6.88 1w2qA12 GLN 93 HE22 -0.00 0.05 0.00 -0.04 7.69 7.70 1w2qA12 MET 94 H 0.03 0.09 -0.04 -0.55 8.47 8.00 1w2qA12 MET 94 HA 0.05 0.08 0.48 -0.75 4.52 4.38 1w2qA12 MET 94 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1w2qA12 MET 94 HB3 0.02 0.12 0.10 -0.04 2.03 2.22 1w2qA12 MET 94 HG2 0.02 -0.11 -0.10 -0.04 2.63 2.40 1w2qA12 MET 94 HG3 -0.02 0.04 -0.04 -0.04 2.56 2.49 1w2qA12 MET 94 HE3 -0.37 -0.01 -0.14 -0.04 2.10 1.54 1w2qA12 VAL 95 H 0.05 0.58 0.04 -0.55 8.24 8.36 1w2qA12 VAL 95 HA 0.16 -0.04 0.32 -0.75 4.13 3.82 1w2qA12 VAL 95 HB 0.06 0.30 0.15 -0.04 2.12 2.59 1w2qA12 VAL 95 HG13 0.03 -0.04 -0.10 -0.04 0.97 0.82 1w2qA12 VAL 95 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.88 1w2qA12 GLN 96 H 0.05 0.17 -0.79 -0.55 8.47 7.35 1w2qA12 GLN 96 HA 0.01 0.05 0.46 -0.75 4.36 4.14 1w2qA12 GLN 96 HB2 0.03 0.13 0.14 -0.04 2.15 2.40 1w2qA12 GLN 96 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 1w2qA12 GLN 96 HG2 0.01 -0.06 0.01 -0.04 2.40 2.31 1w2qA12 GLN 96 HG3 0.02 0.16 0.05 -0.04 2.39 2.59 1w2qA12 GLN 96 HE21 0.02 0.53 0.17 -0.04 6.97 7.65 1w2qA12 GLN 96 HE22 0.02 -0.09 0.03 -0.04 7.69 7.61 1w2qA12 GLN 97 H 0.05 0.46 0.05 -0.55 8.47 8.48 1w2qA12 GLN 97 HA 0.01 0.01 0.44 -0.75 4.36 4.06 1w2qA12 GLN 97 HB2 0.07 0.01 0.20 -0.04 2.15 2.39 1w2qA12 GLN 97 HB3 0.06 -0.09 0.13 -0.04 2.02 2.07 1w2qA12 GLN 97 HG2 0.03 -0.04 0.08 -0.04 2.40 2.44 1w2qA12 GLN 97 HG3 0.05 0.17 0.19 -0.04 2.39 2.77 1w2qA12 GLN 97 HE21 0.19 0.01 -0.07 -0.04 6.97 7.06 1w2qA12 GLN 97 HE22 0.14 0.02 -0.46 -0.04 7.69 7.34 1w2qA12 PHE 98 H 0.18 1.06 -0.15 -0.55 8.34 8.88 1w2qA12 PHE 98 HA -0.01 -0.04 0.34 -0.75 4.62 4.15 1w2qA12 PHE 98 HB2 -0.00 -0.03 -0.08 -0.04 3.15 3.00 1w2qA12 PHE 98 HB3 -0.00 0.12 -0.04 -0.04 3.06 3.10 1w2qA12 PHE 98 HD2 -0.00 0.00 -0.03 -0.04 7.28 7.21 1w2qA12 PHE 98 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.26 1w2qA12 PHE 98 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.21 1w2qA12 LYS 99 H 0.03 0.46 -0.41 -0.55 8.42 7.95 1w2qA12 LYS 99 HA -0.25 -0.03 0.40 -0.75 4.32 3.68 1w2qA12 LYS 99 HB2 -0.03 0.24 0.27 -0.04 1.87 2.31 1w2qA12 LYS 99 HB3 -0.07 -0.07 0.01 -0.04 1.79 1.62 1w2qA12 LYS 99 HG2 -0.10 -0.10 0.04 -0.04 1.46 1.26 1w2qA12 LYS 99 HG3 -0.03 0.23 0.13 -0.04 1.46 1.75 1w2qA12 LYS 99 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 1w2qA12 LYS 99 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.55 1w2qA12 LYS 99 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 1w2qA12 LYS 99 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1w2qA12 ARG 100 H -0.03 0.50 -0.13 -0.55 8.46 8.25 1w2qA12 ARG 100 HA -0.05 0.03 0.41 -0.75 4.34 3.98 1w2qA12 ARG 100 HB2 -0.02 0.09 0.22 -0.04 1.90 2.14 1w2qA12 ARG 100 HB3 -0.04 -0.04 0.04 -0.04 1.80 1.72 1w2qA12 ARG 100 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.57 1w2qA12 ARG 100 HG3 -0.04 0.24 0.09 -0.04 1.67 1.92 1w2qA12 ARG 100 HD2 -0.10 -0.01 -0.06 -0.04 3.22 3.02 1w2qA12 ARG 100 HD3 -0.08 -0.02 0.02 -0.04 3.22 3.10 1w2qA12 GLU 101 H 0.01 0.66 0.00 -0.55 8.60 8.72 1w2qA12 GLU 101 HA 0.00 -0.00 0.44 -0.75 4.29 3.97 1w2qA12 GLU 101 HB2 0.14 0.09 0.15 -0.04 2.09 2.43 1w2qA12 GLU 101 HB3 0.05 -0.06 0.08 -0.04 1.99 2.01 1w2qA12 GLU 101 HG2 0.04 0.16 0.10 -0.04 2.34 2.60 1w2qA12 GLU 101 HG3 0.04 -0.08 0.09 -0.04 2.34 2.34 1w2qA12 LEU 102 H -0.17 0.70 -0.27 -0.55 8.37 8.08 1w2qA12 LEU 102 HA -0.10 -0.08 0.39 -0.75 4.35 3.81 1w2qA12 LEU 102 HB2 -0.58 0.34 0.21 -0.04 1.64 1.56 1w2qA12 LEU 102 HB3 -0.25 0.00 -0.02 -0.04 1.64 1.33 1w2qA12 LEU 102 HG -0.20 -0.07 0.04 -0.04 1.64 1.37 1w2qA12 LEU 102 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.60 1w2qA12 LEU 102 HD23 -0.76 -0.01 -0.06 -0.04 0.89 0.01 1w2qA12 MET 103 H -0.07 0.42 -0.63 -0.55 8.47 7.63 1w2qA12 MET 103 HA -0.03 0.01 0.52 -0.75 4.52 4.27 1w2qA12 MET 103 HB2 -0.04 0.28 0.25 -0.04 2.15 2.60 1w2qA12 MET 103 HB3 -0.03 -0.09 0.03 -0.04 2.03 1.90 1w2qA12 MET 103 HG2 -0.04 -0.08 0.02 -0.04 2.63 2.49 1w2qA12 MET 103 HG3 -0.06 0.29 0.06 -0.04 2.56 2.80 1w2qA12 MET 103 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.01 1w2qA12 SER 104 H -0.02 0.37 -0.06 -0.55 8.46 8.21 1w2qA12 SER 104 HA -0.02 0.08 0.56 -0.75 4.49 4.36 1w2qA12 SER 104 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 1w2qA12 SER 104 HB3 0.00 -0.08 0.06 -0.04 3.93 3.88 1w2qA12 LEU 105 H 0.01 0.60 -0.10 -0.55 8.37 8.34 1w2qA12 LEU 105 HA 0.05 -0.04 0.35 -0.75 4.35 3.95 1w2qA12 LEU 105 HB2 0.06 0.16 0.16 -0.04 1.64 1.98 1w2qA12 LEU 105 HB3 0.18 -0.03 -0.05 -0.04 1.64 1.70 1w2qA12 LEU 105 HG 0.17 -0.05 -0.04 -0.04 1.64 1.68 1w2qA12 LEU 105 HD13 0.18 -0.03 0.01 -0.04 0.93 1.05 1w2qA12 LEU 105 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 1w2qA12 PRO 106 HA -0.04 -0.03 0.36 -0.51 4.44 4.21 1w2qA12 PRO 106 HB2 0.07 -0.02 0.02 -0.04 2.28 2.30 1w2qA12 PRO 106 HB3 0.22 -0.04 0.05 -0.04 2.02 2.21 1w2qA12 PRO 106 HG2 0.01 0.29 -0.02 -0.04 2.03 2.27 1w2qA12 PRO 106 HG3 0.04 -0.01 0.06 -0.04 2.03 2.09 1w2qA12 PRO 106 HD2 0.01 -0.08 -1.08 -0.04 3.68 2.49 1w2qA12 PRO 106 HD3 0.08 0.19 0.05 -0.04 3.65 3.93 1w2qA12 GLN 107 H -0.08 0.79 -0.73 -0.55 8.47 7.91 1w2qA12 GLN 107 HA -0.09 0.12 0.83 -0.75 4.36 4.46 1w2qA12 GLN 107 HB2 -0.04 0.11 0.26 -0.04 2.15 2.43 1w2qA12 GLN 107 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 1w2qA12 GLN 107 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.29 1w2qA12 GLN 107 HG3 -0.03 0.12 -0.00 -0.04 2.39 2.44 1w2qA12 GLN 107 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.88 1w2qA12 GLN 107 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 1w2qA12 GLN 108 H -0.10 0.52 0.15 -0.55 8.47 8.49 1w2qA12 GLN 108 HA -0.08 0.04 0.38 -0.75 4.36 3.95 1w2qA12 GLN 108 HB2 -0.08 0.04 0.11 -0.04 2.15 2.19 1w2qA12 GLN 108 HB3 -0.06 -0.02 0.03 -0.04 2.02 1.92 1w2qA12 GLN 108 HG2 -0.00 -0.00 0.02 -0.04 2.40 2.37 1w2qA12 GLN 108 HG3 -0.00 0.05 0.01 -0.04 2.39 2.40 1w2qA12 GLN 108 HE21 0.10 0.00 -0.04 -0.04 6.97 6.99 1w2qA12 GLN 108 HE22 0.37 -0.01 -0.04 -0.04 7.69 7.97 1w2qA12 CYS 109 H -0.44 0.26 -0.34 -0.55 8.50 7.43 1w2qA12 CYS 109 HA -0.23 0.18 0.70 -0.75 4.58 4.48 1w2qA12 CYS 109 HB2 -2.40 -0.04 -0.05 -0.04 2.97 0.44 1w2qA12 CYS 109 HB3 -0.50 0.04 -0.01 -0.04 2.97 2.45 1w2qA12 ASN 110 H -0.32 -0.01 -0.67 -0.55 8.53 6.98 1w2qA12 ASN 110 HA -0.11 0.04 0.43 -0.75 4.76 4.37 1w2qA12 ASN 110 HB2 -0.06 0.23 0.01 -0.04 2.88 3.02 1w2qA12 ASN 110 HB3 -0.04 -0.02 0.20 -0.04 2.79 2.89 1w2qA12 ASN 110 HD21 -0.04 -0.02 -0.09 -0.04 7.03 6.84 1w2qA12 ASN 110 HD22 -0.05 -0.05 -0.07 -0.04 7.74 7.53 1w2qA12 PHE 111 H -0.40 0.10 -0.09 -0.55 8.34 7.40 1w2qA12 PHE 111 HA 0.00 0.10 0.28 -0.75 4.62 4.24 1w2qA12 PHE 111 HB2 -0.00 -0.04 0.07 -0.04 3.15 3.14 1w2qA12 PHE 111 HB3 -0.00 -0.11 -0.00 -0.04 3.06 2.91 1w2qA12 PHE 111 HD2 0.00 0.06 -0.13 -0.04 7.28 7.17 1w2qA12 PHE 111 HE2 0.01 0.02 -0.14 -0.04 7.38 7.23 1w2qA12 PHE 111 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.18 1w2qA12 ARG 112 H 0.07 0.10 -0.35 -0.55 8.46 7.73 1w2qA12 ARG 112 HA 0.06 -0.06 0.38 -0.75 4.34 3.97 1w2qA12 ARG 112 HB2 0.03 -0.04 0.03 -0.04 1.90 1.88 1w2qA12 ARG 112 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 1w2qA12 ARG 112 HG2 0.02 0.07 -0.17 -0.04 1.67 1.55 1w2qA12 ARG 112 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.60 1w2qA12 ARG 112 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 1w2qA12 ARG 112 HD3 0.01 0.01 -0.06 -0.04 3.22 3.13 1w2qA12 ALA 113 H 0.03 0.10 0.04 -0.55 8.40 8.02 1w2qA12 ALA 113 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1w2qA12 ALA 113 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 1w2qA12 PRO 114 HA 0.01 0.04 0.49 -0.51 4.44 4.46 1w2qA12 PRO 114 HB2 0.01 0.11 0.07 -0.04 2.28 2.43 1w2qA12 PRO 114 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1w2qA12 PRO 114 HG2 0.01 -0.00 -0.02 -0.04 2.03 1.98 1w2qA12 PRO 114 HG3 0.01 0.01 0.12 -0.04 2.03 2.13 1w2qA12 PRO 114 HD2 0.03 0.00 0.22 -0.04 3.68 3.89 1w2qA12 PRO 114 HD3 0.03 0.19 0.14 -0.04 3.65 3.96 1w2qA12 GLN 115 H 0.01 0.11 0.19 -0.55 8.47 8.23 1w2qA12 GLN 115 HA 0.01 0.08 0.35 -0.75 4.36 4.05 1w2qA12 GLN 115 HB2 0.00 0.02 0.17 -0.04 2.15 2.30 1w2qA12 GLN 115 HB3 0.00 -0.06 0.10 -0.04 2.02 2.02 1w2qA12 GLN 115 HG2 0.00 -0.02 -0.00 -0.04 2.40 2.34 1w2qA12 GLN 115 HG3 0.00 0.01 -0.09 -0.04 2.39 2.26 1w2qA12 GLN 115 HE21 0.00 -0.02 0.04 -0.04 6.97 6.96 1w2qA12 GLN 115 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1w2qA12 ARG 116 H 0.00 0.06 -0.24 -0.55 8.46 7.73 1w2qA12 ARG 116 HA 0.00 0.21 0.86 -0.75 4.34 4.66 1w2qA12 ARG 116 HB2 0.00 -0.02 -0.06 -0.04 1.90 1.77 1w2qA12 ARG 116 HB3 0.00 0.03 -0.16 -0.04 1.80 1.63 1w2qA12 ARG 116 HG2 0.00 -0.06 -0.00 -0.04 1.67 1.57 1w2qA12 ARG 116 HG3 0.00 0.01 -0.39 -0.04 1.67 1.25 1w2qA12 ARG 116 HD2 -0.00 -0.00 -0.14 -0.04 3.22 3.04 1w2qA12 ARG 116 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 1w2qA12 CYS 117 H 0.00 0.15 0.09 -0.55 8.50 8.19 1w2qA12 CYS 117 HA 0.00 0.16 0.70 -0.75 4.58 4.69 1w2qA12 CYS 117 HB2 0.01 0.10 0.07 -0.04 2.97 3.11 1w2qA12 CYS 117 HB3 -0.00 -0.02 0.19 -0.04 2.97 3.09 1w2qA12 ASP 118 H -0.00 0.26 0.14 -0.55 8.40 8.24 1w2qA12 ASP 118 HA -0.00 0.15 0.49 -0.75 4.63 4.51 1w2qA12 ASP 118 HB2 -0.01 0.07 -0.23 -0.04 2.71 2.50 1w2qA12 ASP 118 HB3 -0.01 -0.01 -0.08 -0.04 2.70 2.56 1w2qA12 LEU 119 H -0.00 0.15 0.12 -0.55 8.37 8.10 1w2qA12 LEU 119 HA -0.00 0.12 0.35 -0.75 4.35 4.06 1w2qA12 LEU 119 HB2 -0.00 0.03 0.13 -0.04 1.64 1.76 1w2qA12 LEU 119 HB3 -0.00 -0.11 0.10 -0.04 1.64 1.59 1w2qA12 LEU 119 HG -0.00 0.05 -0.18 -0.04 1.64 1.47 1w2qA12 LEU 119 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1w2qA12 LEU 119 HD23 -0.00 0.01 0.00 -0.04 0.89 0.85 1w2qA12 ASP 120 H -0.01 -0.04 -0.28 -0.55 8.40 7.52 1w2qA12 ASP 120 HA -0.01 0.00 0.23 -0.75 4.63 4.10 1w2qA12 ASP 120 HB2 -0.01 0.28 -0.14 -0.04 2.71 2.80 1w2qA12 ASP 120 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.72 1w2qA12 VAL 121 H -0.00 -0.05 -0.20 -0.55 8.24 7.44 1w2qA12 VAL 121 HA -0.00 0.12 0.31 -0.75 4.13 3.80 1w2qA12 VAL 121 HB -0.00 -0.07 0.05 -0.04 2.12 2.06 1w2qA12 VAL 121 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1w2qA12 VAL 121 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1w2qA12 SER 122 H -0.00 -0.03 -0.27 -0.55 8.46 7.61 1w2qA12 SER 122 HA -0.00 0.20 0.87 -0.75 4.49 4.81 1w2qA12 SER 122 HB2 -0.00 0.00 -0.12 -0.04 3.95 3.78 1w2qA12 SER 122 HB3 -0.00 -0.07 -0.01 -0.04 3.93 3.81 1w2qA12 GLY 123 H -0.00 0.13 0.05 -0.55 8.43 8.07 1w2qA12 GLY 123 HA2 -0.00 0.05 0.30 -0.51 4.01 3.84 1w2qA12 GLY 123 HA3 -0.00 0.09 0.56 -0.51 4.01 4.14 1w2qA12 GLY 124 H -0.00 0.06 0.10 -0.55 8.43 8.05 1w2qA12 GLY 124 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1w2qA12 GLY 124 HA3 0.00 0.08 0.45 -0.51 4.01 4.03 1w2qA12 ARG 125 H 0.01 0.11 0.15 -0.55 8.46 8.18 1w2qA12 ARG 125 HA 0.00 0.16 0.35 -0.75 4.34 4.10 1w2qA12 ARG 125 HB2 0.00 0.01 0.12 -0.04 1.90 2.00 1w2qA12 ARG 125 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 1w2qA12 ARG 125 HG2 0.01 0.02 -0.14 -0.04 1.67 1.51 1w2qA12 ARG 125 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 1w2qA12 ARG 125 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1w2qA12 ARG 125 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1w2qA12 CYS 126 H 0.01 -0.01 -0.16 -0.55 8.50 7.79 1w2qA12 CYS 126 HA 0.02 0.06 0.30 -0.75 4.58 4.21 1w2qA12 CYS 126 HB2 0.02 -0.01 0.06 -0.04 2.97 3.00 1w2qA12 CYS 126 HB3 0.03 -0.05 -0.13 -0.04 2.97 2.78 1w2qA12 SER 127 H 0.01 0.04 -0.82 -0.55 8.46 7.15 1w2qA12 SER 127 HA 0.02 0.22 0.61 -0.75 4.49 4.58 1w2qA12 SER 127 HB2 0.01 0.01 -0.08 -0.04 3.95 3.86 1w2qA12 SER 127 HB3 0.01 -0.11 -0.02 -0.04 3.93 3.76