============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 12 1.040 3.936 10.949 4.819 -99.200 -91.000 TRP6 12 1.020 3.251 10.367 2.638 -99.200 -91.000 HIS 35 0.900 -3.366 11.984 -3.827 -99.200 -91.000 TYR 48 0.840 2.900 7.951 -7.090 -99.200 -91.000 TYR 50 0.840 5.294 1.704 -3.635 -99.200 -91.000 PHE 60 1.000 15.547 -11.859 -6.450 -99.200 -91.000 PHE 63 1.000 3.732 -7.066 -2.245 -99.200 -91.000 PHE 65 1.000 8.904 1.168 -7.886 -99.200 -91.000 PHE 85 1.000 6.861 -8.552 9.771 -99.200 -91.000 PHE 86 1.000 5.995 -9.770 1.807 -99.200 -91.000 TYR 91 0.840 12.425 6.284 0.460 -99.200 -91.000 PHE 120 1.000 -12.720 -2.996 4.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqgA12 GLY 1 HA2 -0.05 -0.08 0.22 -0.51 4.01 3.59 2yqgA12 GLY 1 HA3 -0.06 -0.03 0.13 -0.51 4.01 3.54 2yqgA12 SER 2 H -0.04 0.22 0.14 -0.55 8.46 8.23 2yqgA12 SER 2 HA -0.03 0.07 0.43 -0.75 4.49 4.20 2yqgA12 SER 2 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.91 2yqgA12 SER 2 HB3 -0.03 0.26 -0.16 -0.04 3.93 3.97 2yqgA12 SER 3 H -0.02 0.24 0.15 -0.55 8.46 8.28 2yqgA12 SER 3 HA -0.02 0.17 0.93 -0.75 4.49 4.82 2yqgA12 SER 3 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 2yqgA12 SER 3 HB3 -0.02 0.00 0.03 -0.04 3.93 3.90 2yqgA12 GLY 4 H -0.01 0.20 0.05 -0.55 8.43 8.12 2yqgA12 GLY 4 HA2 -0.01 0.19 0.71 -0.51 4.01 4.39 2yqgA12 GLY 4 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 2yqgA12 SER 5 H -0.01 0.29 -0.60 -0.55 8.46 7.60 2yqgA12 SER 5 HA -0.01 0.12 0.71 -0.75 4.49 4.56 2yqgA12 SER 5 HB2 -0.01 0.04 -0.22 -0.04 3.95 3.73 2yqgA12 SER 5 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2yqgA12 SER 6 H -0.01 0.21 0.06 -0.55 8.46 8.18 2yqgA12 SER 6 HA -0.01 0.17 0.94 -0.75 4.49 4.84 2yqgA12 SER 6 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.89 2yqgA12 SER 6 HB3 -0.01 -0.00 0.13 -0.04 3.93 4.01 2yqgA12 GLY 7 H -0.00 0.22 -0.06 -0.55 8.43 8.04 2yqgA12 GLY 7 HA2 -0.00 0.05 0.34 -0.51 4.01 3.88 2yqgA12 GLY 7 HA3 -0.00 0.07 0.55 -0.51 4.01 4.11 2yqgA12 GLN 8 H -0.00 0.16 0.06 -0.55 8.47 8.14 2yqgA12 GLN 8 HA 0.00 0.19 0.87 -0.75 4.36 4.68 2yqgA12 GLN 8 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 2yqgA12 GLN 8 HB3 0.00 0.01 -0.04 -0.04 2.02 1.96 2yqgA12 GLN 8 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 2yqgA12 GLN 8 HG3 0.00 0.06 -0.04 -0.04 2.39 2.37 2yqgA12 GLN 8 HE21 0.00 0.04 -0.08 -0.04 6.97 6.89 2yqgA12 GLN 8 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 2yqgA12 LYS 9 H 0.01 0.22 0.09 -0.55 8.42 8.18 2yqgA12 LYS 9 HA 0.01 0.18 0.96 -0.75 4.32 4.72 2yqgA12 LYS 9 HB2 0.01 0.01 0.21 -0.04 1.87 2.06 2yqgA12 LYS 9 HB3 0.02 0.09 0.16 -0.04 1.79 2.02 2yqgA12 LYS 9 HG2 0.00 0.03 0.00 -0.04 1.46 1.45 2yqgA12 LYS 9 HG3 0.00 -0.01 -0.31 -0.04 1.46 1.10 2yqgA12 LYS 9 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 2yqgA12 LYS 9 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2yqgA12 LYS 9 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 2yqgA12 LYS 9 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2yqgA12 ARG 10 H 0.01 0.24 -0.04 -0.55 8.46 8.13 2yqgA12 ARG 10 HA 0.02 0.17 0.64 -0.75 4.34 4.41 2yqgA12 ARG 10 HB2 0.01 0.02 0.18 -0.04 1.90 2.07 2yqgA12 ARG 10 HB3 0.01 -0.02 0.02 -0.04 1.80 1.76 2yqgA12 ARG 10 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2yqgA12 ARG 10 HG3 0.02 0.03 -0.16 -0.04 1.67 1.51 2yqgA12 ARG 10 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 2yqgA12 ARG 10 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 2yqgA12 ALA 11 H 0.05 0.11 -0.65 -0.55 8.40 7.36 2yqgA12 ALA 11 HA 0.12 0.20 0.88 -0.75 4.34 4.78 2yqgA12 ALA 11 HB3 0.06 0.01 -0.08 -0.04 1.41 1.36 2yqgA12 TRP 12 H 0.49 0.22 0.12 -0.55 7.97 8.25 2yqgA12 TRP 12 HA -0.04 0.19 0.98 -0.75 4.62 4.99 2yqgA12 TRP 12 HB2 -0.05 0.01 0.03 -0.04 3.23 3.17 2yqgA12 TRP 12 HB3 -0.04 -0.01 -0.03 -0.04 3.23 3.12 2yqgA12 TRP 12 HD1 -0.05 -0.07 0.15 -0.04 7.22 7.20 2yqgA12 TRP 12 HE1 -0.09 0.34 -0.73 -0.04 10.20 9.68 2yqgA12 TRP 12 HE3 -0.08 0.02 -0.08 -0.04 7.59 7.42 2yqgA12 TRP 12 HZ2 -0.11 -0.05 0.10 -0.04 7.44 7.33 2yqgA12 TRP 12 HZ3 -0.10 -0.04 -0.09 -0.04 7.13 6.86 2yqgA12 TRP 12 HH2 -0.08 -0.07 -0.07 -0.04 7.19 6.93 2yqgA12 ILE 13 H -0.07 0.29 0.19 -0.55 8.25 8.11 2yqgA12 ILE 13 HA -0.55 0.01 0.82 -0.75 4.18 3.70 2yqgA12 ILE 13 HB -0.13 0.02 -0.01 -0.04 1.89 1.73 2yqgA12 ILE 13 HG12 -0.13 0.03 -0.05 -0.04 1.49 1.30 2yqgA12 ILE 13 HG13 -0.24 0.14 -0.08 -0.04 1.21 0.99 2yqgA12 ILE 13 HG23 -0.18 0.06 0.05 -0.04 0.93 0.81 2yqgA12 ILE 13 HD13 -0.03 -0.00 -0.40 -0.04 0.88 0.41 2yqgA12 THR 14 H -0.34 0.05 0.08 -0.55 8.28 7.53 2yqgA12 THR 14 HA -0.17 0.21 0.82 -0.75 4.39 4.50 2yqgA12 THR 14 HB -0.31 -0.06 0.01 -0.04 4.32 3.92 2yqgA12 THR 14 HG23 -0.18 0.06 -0.12 -0.04 1.22 0.93 2yqgA12 ALA 15 H -0.10 0.12 0.16 -0.55 8.40 8.02 2yqgA12 ALA 15 HA -0.09 0.24 0.87 -0.75 4.34 4.61 2yqgA12 ALA 15 HB3 -0.07 0.02 0.02 -0.04 1.41 1.34 2yqgA12 PRO 16 HA -0.05 0.13 0.55 -0.51 4.44 4.56 2yqgA12 PRO 16 HB2 -0.03 -0.08 0.17 -0.04 2.28 2.31 2yqgA12 PRO 16 HB3 -0.05 0.14 0.22 -0.04 2.02 2.29 2yqgA12 PRO 16 HG2 -0.06 0.04 0.18 -0.04 2.03 2.16 2yqgA12 PRO 16 HG3 -0.06 0.07 0.14 -0.04 2.03 2.14 2yqgA12 PRO 16 HD2 -0.07 0.09 0.22 -0.04 3.68 3.88 2yqgA12 PRO 16 HD3 -0.08 0.18 0.24 -0.04 3.65 3.95 2yqgA12 VAL 17 H -0.03 0.16 0.24 -0.55 8.24 8.06 2yqgA12 VAL 17 HA 0.00 0.12 0.33 -0.75 4.13 3.83 2yqgA12 VAL 17 HB -0.02 -0.14 0.09 -0.04 2.12 2.01 2yqgA12 VAL 17 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 2yqgA12 VAL 17 HG23 -0.03 0.09 0.12 -0.04 0.95 1.08 2yqgA12 ALA 18 H 0.01 -0.15 -0.56 -0.55 8.40 7.15 2yqgA12 ALA 18 HA 0.04 0.14 0.41 -0.75 4.34 4.18 2yqgA12 ALA 18 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2yqgA12 LEU 19 H 0.07 -0.16 -0.24 -0.55 8.37 7.50 2yqgA12 LEU 19 HA 0.07 0.08 0.37 -0.75 4.35 4.12 2yqgA12 LEU 19 HB2 0.16 -0.08 -0.06 -0.04 1.64 1.62 2yqgA12 LEU 19 HB3 0.13 0.09 0.02 -0.04 1.64 1.84 2yqgA12 LEU 19 HG 0.04 -0.10 -0.07 -0.04 1.64 1.47 2yqgA12 LEU 19 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.97 2yqgA12 LEU 19 HD23 0.06 0.03 -0.00 -0.04 0.89 0.94 2yqgA12 ARG 20 H 0.07 0.06 0.18 -0.55 8.46 8.22 2yqgA12 ARG 20 HA 0.06 0.14 0.66 -0.75 4.34 4.45 2yqgA12 ARG 20 HB2 0.05 -0.05 0.09 -0.04 1.90 1.94 2yqgA12 ARG 20 HB3 0.04 -0.02 0.01 -0.04 1.80 1.79 2yqgA12 ARG 20 HG2 0.04 0.02 -0.04 -0.04 1.67 1.66 2yqgA12 ARG 20 HG3 0.05 0.07 0.02 -0.04 1.67 1.77 2yqgA12 ARG 20 HD2 0.03 -0.09 -0.02 -0.04 3.22 3.10 2yqgA12 ARG 20 HD3 0.03 0.07 -0.03 -0.04 3.22 3.24 2yqgA12 GLU 21 H 0.04 0.25 0.06 -0.55 8.60 8.41 2yqgA12 GLU 21 HA 0.05 0.18 0.90 -0.75 4.29 4.67 2yqgA12 GLU 21 HB2 0.04 0.06 -0.08 -0.04 2.09 2.07 2yqgA12 GLU 21 HB3 0.06 0.13 -0.19 -0.04 1.99 1.95 2yqgA12 GLU 21 HG2 0.03 -0.01 0.05 -0.04 2.34 2.36 2yqgA12 GLU 21 HG3 0.03 -0.04 0.16 -0.04 2.34 2.45 2yqgA12 GLY 22 H 0.02 0.38 0.10 -0.55 8.43 8.38 2yqgA12 GLY 22 HA2 0.01 0.04 0.37 -0.51 4.01 3.91 2yqgA12 GLY 22 HA3 0.01 0.12 0.65 -0.51 4.01 4.28 2yqgA12 GLU 23 H 0.02 0.07 -0.79 -0.55 8.60 7.35 2yqgA12 GLU 23 HA 0.01 0.18 0.79 -0.75 4.29 4.52 2yqgA12 GLU 23 HB2 0.02 -0.02 -0.12 -0.04 2.09 1.93 2yqgA12 GLU 23 HB3 0.01 0.01 -0.14 -0.04 1.99 1.83 2yqgA12 GLU 23 HG2 0.01 0.03 -0.16 -0.04 2.34 2.19 2yqgA12 GLU 23 HG3 0.01 0.04 -0.06 -0.04 2.34 2.30 2yqgA12 ASP 24 H 0.00 0.18 0.08 -0.55 8.40 8.11 2yqgA12 ASP 24 HA -0.00 0.09 0.38 -0.75 4.63 4.35 2yqgA12 ASP 24 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 2yqgA12 ASP 24 HB3 -0.01 0.06 0.06 -0.04 2.70 2.77 2yqgA12 LEU 25 H 0.01 0.33 0.20 -0.55 8.37 8.36 2yqgA12 LEU 25 HA 0.02 0.03 0.42 -0.75 4.35 4.06 2yqgA12 LEU 25 HB2 0.04 0.03 0.27 -0.04 1.64 1.94 2yqgA12 LEU 25 HB3 0.05 -0.02 0.14 -0.04 1.64 1.77 2yqgA12 LEU 25 HG 0.03 0.23 0.08 -0.04 1.64 1.94 2yqgA12 LEU 25 HD13 0.08 -0.02 0.12 -0.04 0.93 1.07 2yqgA12 LEU 25 HD23 0.05 -0.05 0.00 -0.04 0.89 0.85 2yqgA12 SER 26 H 0.01 0.54 0.12 -0.55 8.46 8.58 2yqgA12 SER 26 HA 0.01 0.26 0.92 -0.75 4.49 4.93 2yqgA12 SER 26 HB2 0.00 0.05 -0.02 -0.04 3.95 3.94 2yqgA12 SER 26 HB3 -0.00 -0.01 -0.13 -0.04 3.93 3.74 2yqgA12 LYS 27 H 0.00 0.11 0.16 -0.55 8.42 8.15 2yqgA12 LYS 27 HA 0.00 0.10 0.35 -0.75 4.32 4.01 2yqgA12 LYS 27 HB2 -0.00 -0.08 0.14 -0.04 1.87 1.89 2yqgA12 LYS 27 HB3 -0.00 0.08 0.02 -0.04 1.79 1.84 2yqgA12 LYS 27 HG2 0.00 -0.07 0.14 -0.04 1.46 1.49 2yqgA12 LYS 27 HG3 -0.00 0.01 0.08 -0.04 1.46 1.51 2yqgA12 LYS 27 HD2 -0.00 0.06 0.05 -0.04 1.69 1.75 2yqgA12 LYS 27 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 2yqgA12 LYS 27 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2yqgA12 LYS 27 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2yqgA12 LYS 28 H 0.01 -0.05 -0.24 -0.55 8.42 7.59 2yqgA12 LYS 28 HA 0.00 0.04 0.26 -0.75 4.32 3.86 2yqgA12 LYS 28 HB2 0.02 -0.12 -0.11 -0.04 1.87 1.62 2yqgA12 LYS 28 HB3 0.02 0.07 -0.12 -0.04 1.79 1.71 2yqgA12 LYS 28 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 2yqgA12 LYS 28 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 2yqgA12 LYS 28 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2yqgA12 LYS 28 HD3 0.01 -0.09 -0.01 -0.04 1.68 1.56 2yqgA12 LYS 28 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2yqgA12 LYS 28 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2yqgA12 ASN 29 H 0.01 0.05 -0.61 -0.55 8.53 7.44 2yqgA12 ASN 29 HA 0.01 -0.32 0.06 -0.75 4.76 3.76 2yqgA12 ASN 29 HB2 0.01 0.18 0.07 -0.04 2.88 3.10 2yqgA12 ASN 29 HB3 0.01 -0.14 0.06 -0.04 2.79 2.68 2yqgA12 ASN 29 HD21 0.02 -0.05 0.07 -0.04 7.03 7.02 2yqgA12 ASN 29 HD22 0.02 0.18 0.20 -0.04 7.74 8.10 2yqgA12 PRO 30 HA 0.01 -0.00 0.39 -0.51 4.44 4.33 2yqgA12 PRO 30 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 2yqgA12 PRO 30 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2yqgA12 PRO 30 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 2yqgA12 PRO 30 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 2yqgA12 PRO 30 HD2 0.01 0.16 0.36 -0.04 3.68 4.17 2yqgA12 PRO 30 HD3 0.01 0.02 0.21 -0.04 3.65 3.86 2yqgA12 ILE 31 H -0.00 0.31 0.28 -0.55 8.25 8.29 2yqgA12 ILE 31 HA 0.01 0.29 0.77 -0.75 4.18 4.50 2yqgA12 ILE 31 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 2yqgA12 ILE 31 HG12 0.01 0.08 0.17 -0.04 1.49 1.71 2yqgA12 ILE 31 HG13 -0.05 -0.01 -0.06 -0.04 1.21 1.04 2yqgA12 ILE 31 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.76 2yqgA12 ILE 31 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.72 2yqgA12 ALA 32 H -0.02 0.07 0.14 -0.55 8.40 8.04 2yqgA12 ALA 32 HA -0.03 0.21 0.85 -0.75 4.34 4.62 2yqgA12 ALA 32 HB3 -0.05 -0.02 -0.05 -0.04 1.41 1.24 2yqgA12 LYS 33 H -0.02 0.24 0.07 -0.55 8.42 8.15 2yqgA12 LYS 33 HA -0.03 0.15 0.80 -0.75 4.32 4.48 2yqgA12 LYS 33 HB2 0.04 0.03 -0.09 -0.04 1.87 1.81 2yqgA12 LYS 33 HB3 0.02 0.10 -0.07 -0.04 1.79 1.80 2yqgA12 LYS 33 HG2 0.00 -0.06 0.08 -0.04 1.46 1.45 2yqgA12 LYS 33 HG3 0.03 0.04 -0.06 -0.04 1.46 1.43 2yqgA12 LYS 33 HD2 0.00 -0.26 -0.71 -0.04 1.69 0.68 2yqgA12 LYS 33 HD3 0.01 0.07 -0.20 -0.04 1.68 1.52 2yqgA12 LYS 33 HE2 0.02 0.00 -0.15 -0.04 2.99 2.82 2yqgA12 LYS 33 HE3 0.02 0.18 -0.21 -0.04 2.99 2.93 2yqgA12 ILE 34 H -0.16 0.29 0.08 -0.55 8.25 7.92 2yqgA12 ILE 34 HA -0.04 0.18 0.78 -0.75 4.18 4.34 2yqgA12 ILE 34 HB 0.03 -0.00 -0.06 -0.04 1.89 1.82 2yqgA12 ILE 34 HG12 -0.24 -0.04 -0.14 -0.04 1.49 1.03 2yqgA12 ILE 34 HG13 -0.74 0.07 -0.17 -0.04 1.21 0.33 2yqgA12 ILE 34 HG23 -0.11 -0.03 -0.35 -0.04 0.93 0.40 2yqgA12 ILE 34 HD13 -0.11 -0.01 -0.17 -0.04 0.88 0.55 2yqgA12 HIS 35 H -0.02 0.23 0.06 -0.55 8.41 8.14 2yqgA12 HIS 35 HA 0.29 0.04 0.41 -0.75 4.63 4.62 2yqgA12 HIS 35 HB2 0.17 0.04 0.01 -0.04 3.26 3.44 2yqgA12 HIS 35 HB3 0.11 0.16 -0.35 -0.04 3.20 3.08 2yqgA12 HIS 35 HD2 0.05 0.02 -0.21 -0.04 6.97 6.78 2yqgA12 HIS 35 HE1 0.05 -0.04 -0.14 -0.04 7.75 7.57 2yqgA12 SER 36 H 0.24 0.17 0.05 -0.55 8.46 8.37 2yqgA12 SER 36 HA -0.03 0.14 0.62 -0.75 4.49 4.47 2yqgA12 SER 36 HB2 -0.08 0.02 0.01 -0.04 3.95 3.86 2yqgA12 SER 36 HB3 -0.02 0.09 0.01 -0.04 3.93 3.97 2yqgA12 ASP 37 H -0.00 0.22 0.17 -0.55 8.40 8.25 2yqgA12 ASP 37 HA 0.17 0.13 0.34 -0.75 4.63 4.52 2yqgA12 ASP 37 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 2yqgA12 ASP 37 HB3 0.05 0.07 0.08 -0.04 2.70 2.85 2yqgA12 LEU 38 H -0.00 0.13 -0.15 -0.55 8.37 7.80 2yqgA12 LEU 38 HA 0.01 0.05 0.30 -0.75 4.35 3.96 2yqgA12 LEU 38 HB2 -0.02 -0.04 -0.03 -0.04 1.64 1.51 2yqgA12 LEU 38 HB3 -0.01 0.04 -0.09 -0.04 1.64 1.54 2yqgA12 LEU 38 HG -0.03 -0.03 0.04 -0.04 1.64 1.58 2yqgA12 LEU 38 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 2yqgA12 LEU 38 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 2yqgA12 ALA 39 H 0.05 0.11 -0.53 -0.55 8.40 7.48 2yqgA12 ALA 39 HA 0.02 -0.02 0.25 -0.75 4.34 3.83 2yqgA12 ALA 39 HB3 0.08 -0.01 0.02 -0.04 1.41 1.45 2yqgA12 GLU 40 H 0.06 0.41 -0.22 -0.55 8.60 8.30 2yqgA12 GLU 40 HA -0.00 0.17 0.71 -0.75 4.29 4.42 2yqgA12 GLU 40 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 2yqgA12 GLU 40 HB3 0.02 -0.05 0.10 -0.04 1.99 2.01 2yqgA12 GLU 40 HG2 -0.01 0.01 -0.11 -0.04 2.34 2.19 2yqgA12 GLU 40 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 2yqgA12 GLU 41 H 0.03 0.46 0.11 -0.55 8.60 8.67 2yqgA12 GLU 41 HA 0.01 0.02 0.31 -0.75 4.29 3.88 2yqgA12 GLU 41 HB2 0.01 -0.12 -0.03 -0.04 2.09 1.92 2yqgA12 GLU 41 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 2yqgA12 GLU 41 HG2 0.04 0.04 -0.01 -0.04 2.34 2.37 2yqgA12 GLU 41 HG3 0.02 -0.10 -0.13 -0.04 2.34 2.09 2yqgA12 ARG 42 H 0.01 0.37 -0.23 -0.55 8.46 8.06 2yqgA12 ARG 42 HA 0.00 0.14 0.79 -0.75 4.34 4.52 2yqgA12 ARG 42 HB2 0.00 -0.00 0.06 -0.04 1.90 1.92 2yqgA12 ARG 42 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 2yqgA12 ARG 42 HG2 0.00 -0.07 -0.13 -0.04 1.67 1.43 2yqgA12 ARG 42 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.54 2yqgA12 ARG 42 HD2 -0.00 0.09 0.02 -0.04 3.22 3.29 2yqgA12 ARG 42 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 2yqgA12 GLY 43 H 0.01 0.12 -0.24 -0.55 8.43 7.76 2yqgA12 GLY 43 HA2 0.00 0.13 0.48 -0.51 4.01 4.11 2yqgA12 GLY 43 HA3 0.00 0.09 0.92 -0.51 4.01 4.51 2yqgA12 LEU 44 H 0.00 -0.04 0.08 -0.55 8.37 7.87 2yqgA12 LEU 44 HA -0.00 0.09 0.50 -0.75 4.35 4.18 2yqgA12 LEU 44 HB2 -0.00 -0.09 -0.14 -0.04 1.64 1.36 2yqgA12 LEU 44 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 2yqgA12 LEU 44 HG -0.00 0.03 -0.13 -0.04 1.64 1.50 2yqgA12 LEU 44 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.77 2yqgA12 LEU 44 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 2yqgA12 LYS 45 H -0.01 0.07 0.20 -0.55 8.42 8.12 2yqgA12 LYS 45 HA -0.02 0.25 0.94 -0.75 4.32 4.73 2yqgA12 LYS 45 HB2 -0.03 0.07 0.04 -0.04 1.87 1.90 2yqgA12 LYS 45 HB3 -0.01 0.10 0.04 -0.04 1.79 1.87 2yqgA12 LYS 45 HG2 -0.01 0.02 0.11 -0.04 1.46 1.54 2yqgA12 LYS 45 HG3 -0.02 -0.14 0.13 -0.04 1.46 1.38 2yqgA12 LYS 45 HD2 -0.03 0.06 -0.07 -0.04 1.69 1.62 2yqgA12 LYS 45 HD3 -0.01 0.05 0.01 -0.04 1.68 1.68 2yqgA12 LYS 45 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.97 2yqgA12 LYS 45 HE3 -0.02 -0.15 0.00 -0.04 2.99 2.79 2yqgA12 ILE 46 H -0.08 0.30 0.19 -0.55 8.25 8.11 2yqgA12 ILE 46 HA -0.06 0.11 0.96 -0.75 4.18 4.43 2yqgA12 ILE 46 HB -0.07 -0.00 -0.08 -0.04 1.89 1.70 2yqgA12 ILE 46 HG12 0.01 0.05 -0.27 -0.04 1.49 1.23 2yqgA12 ILE 46 HG13 0.04 -0.12 -0.12 -0.04 1.21 0.98 2yqgA12 ILE 46 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.78 2yqgA12 ILE 46 HD13 -0.01 -0.00 -0.36 -0.04 0.88 0.47 2yqgA12 THR 47 H -0.09 0.60 0.27 -0.55 8.28 8.51 2yqgA12 THR 47 HA -0.25 0.21 0.91 -0.75 4.39 4.51 2yqgA12 THR 47 HB -0.01 -0.03 -0.00 -0.04 4.32 4.24 2yqgA12 THR 47 HG23 0.07 -0.03 -0.07 -0.04 1.22 1.14 2yqgA12 TYR 48 H -0.04 0.19 0.18 -0.55 8.29 8.06 2yqgA12 TYR 48 HA 0.04 0.15 0.80 -0.75 4.56 4.80 2yqgA12 TYR 48 HB2 0.28 0.06 0.09 -0.04 3.06 3.44 2yqgA12 TYR 48 HB3 0.20 -0.05 -0.10 -0.04 2.98 2.99 2yqgA12 TYR 48 HD2 0.13 -0.04 -0.11 -0.04 7.15 7.08 2yqgA12 TYR 48 HE2 0.11 -0.04 -0.10 -0.04 6.85 6.79 2yqgA12 LYS 49 H -0.02 0.22 0.10 -0.55 8.42 8.16 2yqgA12 LYS 49 HA -0.62 0.15 0.85 -0.75 4.32 3.94 2yqgA12 LYS 49 HB2 0.05 0.04 -0.15 -0.04 1.87 1.77 2yqgA12 LYS 49 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 2yqgA12 LYS 49 HG2 -0.02 -0.02 -0.25 -0.04 1.46 1.13 2yqgA12 LYS 49 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 2yqgA12 LYS 49 HD2 0.09 0.01 -0.04 -0.04 1.69 1.71 2yqgA12 LYS 49 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2yqgA12 LYS 49 HE2 -0.13 -0.02 -0.08 -0.04 2.99 2.72 2yqgA12 LYS 49 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 2yqgA12 TYR 50 H -1.34 0.22 0.11 -0.55 8.29 6.73 2yqgA12 TYR 50 HA -0.13 0.33 1.00 -0.75 4.56 5.00 2yqgA12 TYR 50 HB2 -0.29 0.01 -0.00 -0.04 3.06 2.73 2yqgA12 TYR 50 HB3 -0.07 -0.00 -0.11 -0.04 2.98 2.75 2yqgA12 TYR 50 HD2 -0.40 -0.02 -0.27 -0.04 7.15 6.42 2yqgA12 TYR 50 HE2 -0.04 0.02 -0.22 -0.04 6.85 6.57 2yqgA12 THR 51 H 0.09 0.23 0.21 -0.55 8.28 8.25 2yqgA12 THR 51 HA 0.15 0.08 0.84 -0.75 4.39 4.70 2yqgA12 THR 51 HB 0.12 0.00 0.02 -0.04 4.32 4.42 2yqgA12 THR 51 HG23 0.07 0.01 -0.23 -0.04 1.22 1.03 2yqgA12 GLY 52 H 0.16 0.06 0.21 -0.55 8.43 8.32 2yqgA12 GLY 52 HA2 0.13 0.07 0.37 -0.51 4.01 4.07 2yqgA12 GLY 52 HA3 0.14 0.34 0.63 -0.51 4.01 4.61 2yqgA12 LYS 53 H 0.17 0.24 0.18 -0.55 8.42 8.45 2yqgA12 LYS 53 HA 0.18 0.01 0.38 -0.75 4.32 4.14 2yqgA12 LYS 53 HB2 0.15 0.00 0.21 -0.04 1.87 2.20 2yqgA12 LYS 53 HB3 0.31 -0.04 0.15 -0.04 1.79 2.17 2yqgA12 LYS 53 HG2 0.19 0.02 -0.09 -0.04 1.46 1.54 2yqgA12 LYS 53 HG3 0.13 0.05 0.00 -0.04 1.46 1.61 2yqgA12 LYS 53 HD2 -0.04 0.06 0.04 -0.04 1.69 1.70 2yqgA12 LYS 53 HD3 0.04 -0.05 0.07 -0.04 1.68 1.70 2yqgA12 LYS 53 HE2 -0.41 -0.01 0.09 -0.04 2.99 2.62 2yqgA12 LYS 53 HE3 -0.29 0.01 0.10 -0.04 2.99 2.76 2yqgA12 GLY 54 H 0.21 0.44 0.14 -0.55 8.43 8.67 2yqgA12 GLY 54 HA2 0.14 0.29 0.44 -0.51 4.01 4.36 2yqgA12 GLY 54 HA3 0.18 0.09 0.90 -0.51 4.01 4.67 2yqgA12 ILE 55 H 0.20 0.53 -0.02 -0.55 8.25 8.42 2yqgA12 ILE 55 HA 0.18 0.15 1.00 -0.75 4.18 4.76 2yqgA12 ILE 55 HB 0.20 -0.22 0.18 -0.04 1.89 2.01 2yqgA12 ILE 55 HG12 0.23 0.15 -0.08 -0.04 1.49 1.74 2yqgA12 ILE 55 HG13 0.24 -0.03 -0.30 -0.04 1.21 1.07 2yqgA12 ILE 55 HG23 0.24 0.06 -0.06 -0.04 0.93 1.13 2yqgA12 ILE 55 HD13 0.26 0.02 -0.23 -0.04 0.88 0.89 2yqgA12 THR 56 H 0.16 0.07 0.19 -0.55 8.28 8.15 2yqgA12 THR 56 HA 0.11 0.14 0.50 -0.75 4.39 4.38 2yqgA12 THR 56 HB 0.09 0.06 -0.02 -0.04 4.32 4.42 2yqgA12 THR 56 HG23 0.10 0.01 0.07 -0.04 1.22 1.36 2yqgA12 GLU 57 H 0.16 -0.04 -0.14 -0.55 8.60 8.03 2yqgA12 GLU 57 HA 0.16 0.27 0.85 -0.75 4.29 4.82 2yqgA12 GLU 57 HB2 0.12 -0.17 0.00 -0.04 2.09 2.00 2yqgA12 GLU 57 HB3 0.10 0.18 -0.03 -0.04 1.99 2.21 2yqgA12 GLU 57 HG2 0.09 -0.06 -0.23 -0.04 2.34 2.10 2yqgA12 GLU 57 HG3 0.08 -0.01 -0.04 -0.04 2.34 2.33 2yqgA12 PRO 58 HA -0.09 -0.07 0.13 -0.51 4.44 3.90 2yqgA12 PRO 58 HB2 -0.18 0.07 -0.01 -0.04 2.28 2.12 2yqgA12 PRO 58 HB3 -0.32 0.01 0.10 -0.04 2.02 1.76 2yqgA12 PRO 58 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 2yqgA12 PRO 58 HG3 0.15 0.06 0.06 -0.04 2.03 2.25 2yqgA12 PRO 58 HD2 0.12 0.07 0.19 -0.04 3.68 4.03 2yqgA12 PRO 58 HD3 0.27 0.21 0.16 -0.04 3.65 4.25 2yqgA12 PRO 59 HA -0.44 0.01 0.37 -0.51 4.44 3.87 2yqgA12 PRO 59 HB2 -0.14 0.08 -0.08 -0.04 2.28 2.10 2yqgA12 PRO 59 HB3 -0.16 0.03 0.08 -0.04 2.02 1.92 2yqgA12 PRO 59 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 2yqgA12 PRO 59 HG3 -0.02 0.02 0.06 -0.04 2.03 2.06 2yqgA12 PRO 59 HD2 0.06 0.09 0.26 -0.04 3.68 4.05 2yqgA12 PRO 59 HD3 -0.03 0.09 0.17 -0.04 3.65 3.84 2yqgA12 PHE 60 H -1.21 0.10 0.12 -0.55 8.34 6.79 2yqgA12 PHE 60 HA 0.03 0.37 0.72 -0.75 4.62 4.99 2yqgA12 PHE 60 HB2 0.02 0.02 -0.03 -0.04 3.15 3.12 2yqgA12 PHE 60 HB3 0.04 0.16 -0.21 -0.04 3.06 3.01 2yqgA12 PHE 60 HD2 0.02 0.04 -0.14 -0.04 7.28 7.16 2yqgA12 PHE 60 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 2yqgA12 PHE 60 HZ 0.01 0.00 0.02 -0.04 7.32 7.31 2yqgA12 GLY 61 H 0.13 0.35 0.30 -0.55 8.43 8.66 2yqgA12 GLY 61 HA2 0.05 0.01 0.27 -0.51 4.01 3.84 2yqgA12 GLY 61 HA3 0.06 0.20 0.87 -0.51 4.01 4.62 2yqgA12 ILE 62 H -0.07 0.21 0.11 -0.55 8.25 7.94 2yqgA12 ILE 62 HA -0.31 0.10 0.40 -0.75 4.18 3.61 2yqgA12 ILE 62 HB -0.60 -0.11 0.17 -0.04 1.89 1.31 2yqgA12 ILE 62 HG12 -0.13 0.10 0.01 -0.04 1.49 1.43 2yqgA12 ILE 62 HG13 -0.22 0.01 0.04 -0.04 1.21 1.00 2yqgA12 ILE 62 HG23 -1.28 -0.02 -0.14 -0.04 0.93 -0.55 2yqgA12 ILE 62 HD13 -0.16 -0.02 -0.20 -0.04 0.88 0.46 2yqgA12 PHE 63 H -0.14 0.15 0.06 -0.55 8.34 7.85 2yqgA12 PHE 63 HA -0.08 0.14 0.81 -0.75 4.62 4.74 2yqgA12 PHE 63 HB2 -0.06 -0.00 -0.09 -0.04 3.15 2.96 2yqgA12 PHE 63 HB3 -0.10 -0.01 -0.12 -0.04 3.06 2.78 2yqgA12 PHE 63 HD2 -0.16 0.01 -0.08 -0.04 7.28 7.01 2yqgA12 PHE 63 HE2 -0.60 0.04 -0.06 -0.04 7.38 6.72 2yqgA12 PHE 63 HZ -0.30 0.01 -0.08 -0.04 7.32 6.91 2yqgA12 VAL 64 H 0.10 0.27 0.06 -0.55 8.24 8.13 2yqgA12 VAL 64 HA 0.06 0.15 0.93 -0.75 4.13 4.52 2yqgA12 VAL 64 HB -0.03 0.01 0.02 -0.04 2.12 2.07 2yqgA12 VAL 64 HG13 -0.00 0.04 -0.21 -0.04 0.97 0.76 2yqgA12 VAL 64 HG23 0.01 -0.01 0.12 -0.04 0.95 1.02 2yqgA12 PHE 65 H -0.05 0.23 0.18 -0.55 8.34 8.15 2yqgA12 PHE 65 HA -0.06 0.35 1.04 -0.75 4.62 5.20 2yqgA12 PHE 65 HB2 -0.01 0.01 -0.03 -0.04 3.15 3.08 2yqgA12 PHE 65 HB3 -0.27 -0.05 -0.16 -0.04 3.06 2.55 2yqgA12 PHE 65 HD2 0.18 0.06 -0.16 -0.04 7.28 7.32 2yqgA12 PHE 65 HE2 0.14 0.12 0.06 -0.04 7.38 7.66 2yqgA12 PHE 65 HZ 0.11 0.04 0.05 -0.04 7.32 7.49 2yqgA12 ASN 66 H 0.24 0.19 0.28 -0.55 8.53 8.70 2yqgA12 ASN 66 HA -0.11 0.25 0.95 -0.75 4.76 5.09 2yqgA12 ASN 66 HB2 0.07 -0.02 0.11 -0.04 2.88 3.00 2yqgA12 ASN 66 HB3 0.03 -0.21 0.17 -0.04 2.79 2.74 2yqgA12 ASN 66 HD21 0.00 0.01 -0.21 -0.04 7.03 6.79 2yqgA12 ASN 66 HD22 -0.04 0.08 -0.17 -0.04 7.74 7.56 2yqgA12 LYS 67 H 0.06 0.18 0.23 -0.55 8.42 8.33 2yqgA12 LYS 67 HA 0.16 0.16 0.91 -0.75 4.32 4.80 2yqgA12 LYS 67 HB2 0.05 0.02 0.15 -0.04 1.87 2.05 2yqgA12 LYS 67 HB3 0.16 0.07 0.08 -0.04 1.79 2.06 2yqgA12 LYS 67 HG2 0.04 -0.04 0.10 -0.04 1.46 1.52 2yqgA12 LYS 67 HG3 0.03 0.05 -0.21 -0.04 1.46 1.30 2yqgA12 LYS 67 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 2yqgA12 LYS 67 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 2yqgA12 LYS 67 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2yqgA12 LYS 67 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 2yqgA12 ASP 68 H 0.06 -0.10 0.07 -0.55 8.40 7.88 2yqgA12 ASP 68 HA 0.03 0.20 0.60 -0.75 4.63 4.70 2yqgA12 ASP 68 HB2 0.03 -0.12 0.19 -0.04 2.71 2.76 2yqgA12 ASP 68 HB3 0.02 0.10 -0.00 -0.04 2.70 2.78 2yqgA12 THR 69 H 0.07 -0.06 0.02 -0.55 8.28 7.76 2yqgA12 THR 69 HA 0.07 0.21 0.59 -0.75 4.39 4.51 2yqgA12 THR 69 HB 0.04 0.02 0.02 -0.04 4.32 4.36 2yqgA12 THR 69 HG23 0.06 -0.06 -0.01 -0.04 1.22 1.17 2yqgA12 GLY 70 H 0.16 -0.19 -0.27 -0.55 8.43 7.59 2yqgA12 GLY 70 HA2 0.44 0.15 0.39 -0.51 4.01 4.49 2yqgA12 GLY 70 HA3 0.49 0.16 0.40 -0.51 4.01 4.54 2yqgA12 GLU 71 H 0.17 0.08 0.20 -0.55 8.60 8.50 2yqgA12 GLU 71 HA 0.03 0.15 0.50 -0.75 4.29 4.21 2yqgA12 GLU 71 HB2 0.03 -0.02 0.02 -0.04 2.09 2.08 2yqgA12 GLU 71 HB3 0.05 0.31 -0.09 -0.04 1.99 2.23 2yqgA12 GLU 71 HG2 0.06 -0.10 -0.39 -0.04 2.34 1.86 2yqgA12 GLU 71 HG3 0.04 -0.06 -0.14 -0.04 2.34 2.14 2yqgA12 LEU 72 H -0.03 0.31 0.20 -0.55 8.37 8.30 2yqgA12 LEU 72 HA -0.10 0.34 0.98 -0.75 4.35 4.82 2yqgA12 LEU 72 HB2 -0.24 -0.01 0.01 -0.04 1.64 1.35 2yqgA12 LEU 72 HB3 -0.13 -0.09 0.19 -0.04 1.64 1.57 2yqgA12 LEU 72 HG -0.18 -0.01 -0.18 -0.04 1.64 1.23 2yqgA12 LEU 72 HD13 -0.68 -0.01 -0.24 -0.04 0.93 -0.04 2yqgA12 LEU 72 HD23 -0.36 -0.00 -0.13 -0.04 0.89 0.36 2yqgA12 ASN 73 H 0.01 0.52 0.21 -0.55 8.53 8.72 2yqgA12 ASN 73 HA 0.03 0.11 1.02 -0.75 4.76 5.17 2yqgA12 ASN 73 HB2 0.01 0.02 -0.03 -0.04 2.88 2.85 2yqgA12 ASN 73 HB3 0.01 0.00 0.10 -0.04 2.79 2.87 2yqgA12 ASN 73 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.91 2yqgA12 ASN 73 HD22 0.00 0.02 -0.10 -0.04 7.74 7.62 2yqgA12 VAL 74 H 0.09 0.17 0.17 -0.55 8.24 8.12 2yqgA12 VAL 74 HA 0.10 0.01 0.60 -0.75 4.13 4.08 2yqgA12 VAL 74 HB 0.40 -0.08 0.11 -0.04 2.12 2.51 2yqgA12 VAL 74 HG13 0.06 -0.05 0.22 -0.04 0.97 1.16 2yqgA12 VAL 74 HG23 -0.28 0.08 0.03 -0.04 0.95 0.74 2yqgA12 THR 75 H -0.11 0.62 0.36 -0.55 8.28 8.60 2yqgA12 THR 75 HA -0.04 0.14 0.85 -0.75 4.39 4.59 2yqgA12 THR 75 HB -0.03 -0.06 0.20 -0.04 4.32 4.38 2yqgA12 THR 75 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2yqgA12 SER 76 H -0.13 0.20 -0.22 -0.55 8.46 7.76 2yqgA12 SER 76 HA -0.08 0.09 0.50 -0.75 4.49 4.24 2yqgA12 SER 76 HB2 -0.28 -0.07 -0.09 -0.04 3.95 3.47 2yqgA12 SER 76 HB3 -0.16 -0.05 -0.10 -0.04 3.93 3.58 2yqgA12 ILE 77 H -0.07 0.19 0.05 -0.55 8.25 7.87 2yqgA12 ILE 77 HA -0.04 0.14 0.81 -0.75 4.18 4.34 2yqgA12 ILE 77 HB -0.02 0.01 0.14 -0.04 1.89 1.97 2yqgA12 ILE 77 HG12 -0.03 -0.02 -0.06 -0.04 1.49 1.34 2yqgA12 ILE 77 HG13 -0.02 0.04 -0.12 -0.04 1.21 1.07 2yqgA12 ILE 77 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 2yqgA12 ILE 77 HD13 -0.02 0.04 -0.33 -0.04 0.88 0.53 2yqgA12 LEU 78 H -0.02 0.22 0.14 -0.55 8.37 8.16 2yqgA12 LEU 78 HA 0.05 0.04 0.28 -0.75 4.35 3.97 2yqgA12 LEU 78 HB2 0.12 0.09 0.03 -0.04 1.64 1.83 2yqgA12 LEU 78 HB3 0.29 0.02 -0.03 -0.04 1.64 1.88 2yqgA12 LEU 78 HG -0.01 0.03 0.08 -0.04 1.64 1.70 2yqgA12 LEU 78 HD13 0.29 0.05 -0.10 -0.04 0.93 1.12 2yqgA12 LEU 78 HD23 -0.28 -0.01 -0.08 -0.04 0.89 0.48 2yqgA12 ASP 79 H 0.12 0.18 0.06 -0.55 8.40 8.21 2yqgA12 ASP 79 HA 0.02 0.14 0.88 -0.75 4.63 4.92 2yqgA12 ASP 79 HB2 -0.00 -0.12 0.10 -0.04 2.71 2.65 2yqgA12 ASP 79 HB3 0.00 0.15 0.02 -0.04 2.70 2.83 2yqgA12 ARG 80 H 0.03 0.18 -0.08 -0.55 8.46 8.04 2yqgA12 ARG 80 HA -0.03 0.30 0.10 -0.75 4.34 3.97 2yqgA12 ARG 80 HB2 0.02 0.13 -0.09 -0.04 1.90 1.92 2yqgA12 ARG 80 HB3 0.00 -0.14 -0.01 -0.04 1.80 1.60 2yqgA12 ARG 80 HG2 -0.02 0.00 -0.27 -0.04 1.67 1.34 2yqgA12 ARG 80 HG3 0.00 0.23 -0.02 -0.04 1.67 1.84 2yqgA12 ARG 80 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 2yqgA12 ARG 80 HD3 0.01 -0.09 -0.17 -0.04 3.22 2.93 2yqgA12 GLU 81 H -0.01 -0.02 -0.40 -0.55 8.60 7.62 2yqgA12 GLU 81 HA -0.03 0.04 0.27 -0.75 4.29 3.82 2yqgA12 GLU 81 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.05 2yqgA12 GLU 81 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 2yqgA12 GLU 81 HG2 -0.01 -0.15 -0.09 -0.04 2.34 2.04 2yqgA12 GLU 81 HG3 -0.02 0.09 -0.12 -0.04 2.34 2.25 2yqgA12 GLU 82 H -0.04 0.24 -0.32 -0.55 8.60 7.94 2yqgA12 GLU 82 HA -0.07 0.11 0.74 -0.75 4.29 4.32 2yqgA12 GLU 82 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.01 2yqgA12 GLU 82 HB3 -0.03 -0.09 0.18 -0.04 1.99 2.00 2yqgA12 GLU 82 HG2 -0.03 -0.03 -0.00 -0.04 2.34 2.23 2yqgA12 GLU 82 HG3 -0.07 0.04 -0.07 -0.04 2.34 2.21 2yqgA12 THR 83 H -0.07 0.24 0.06 -0.55 8.28 7.96 2yqgA12 THR 83 HA -0.39 0.22 0.86 -0.75 4.39 4.33 2yqgA12 THR 83 HB -1.29 0.02 -0.06 -0.04 4.32 2.95 2yqgA12 THR 83 HG23 -0.08 0.00 -0.05 -0.04 1.22 1.05 2yqgA12 PRO 84 HA -0.13 0.09 0.44 -0.51 4.44 4.32 2yqgA12 PRO 84 HB2 -0.17 -0.04 0.02 -0.04 2.28 2.04 2yqgA12 PRO 84 HB3 -0.17 0.07 0.08 -0.04 2.02 1.96 2yqgA12 PRO 84 HG2 -1.50 -0.03 0.07 -0.04 2.03 0.53 2yqgA12 PRO 84 HG3 -0.42 0.04 0.08 -0.04 2.03 1.69 2yqgA12 PRO 84 HD2 -0.59 0.03 0.34 -0.04 3.68 3.41 2yqgA12 PRO 84 HD3 -0.31 0.47 0.09 -0.04 3.65 3.86 2yqgA12 PHE 85 H -0.75 0.20 -0.25 -0.55 8.34 6.99 2yqgA12 PHE 85 HA -0.04 -0.00 0.50 -0.75 4.62 4.32 2yqgA12 PHE 85 HB2 -0.03 0.01 -0.02 -0.04 3.15 3.06 2yqgA12 PHE 85 HB3 -0.04 0.13 0.09 -0.04 3.06 3.20 2yqgA12 PHE 85 HD2 -0.07 0.01 -0.30 -0.04 7.28 6.88 2yqgA12 PHE 85 HE2 -0.05 -0.00 -0.03 -0.04 7.38 7.26 2yqgA12 PHE 85 HZ -0.04 0.01 -0.01 -0.04 7.32 7.23 2yqgA12 PHE 86 H 0.31 0.70 0.21 -0.55 8.34 9.00 2yqgA12 PHE 86 HA 0.19 0.17 0.96 -0.75 4.62 5.19 2yqgA12 PHE 86 HB2 0.16 -0.07 0.12 -0.04 3.15 3.32 2yqgA12 PHE 86 HB3 0.20 0.08 -0.02 -0.04 3.06 3.28 2yqgA12 PHE 86 HD2 0.21 0.09 -0.17 -0.04 7.28 7.36 2yqgA12 PHE 86 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.25 2yqgA12 PHE 86 HZ -0.02 -0.05 -0.06 -0.04 7.32 7.16 2yqgA12 LEU 87 H 0.24 0.20 0.06 -0.55 8.37 8.32 2yqgA12 LEU 87 HA 0.05 0.08 0.77 -0.75 4.35 4.50 2yqgA12 LEU 87 HB2 0.10 -0.03 0.18 -0.04 1.64 1.85 2yqgA12 LEU 87 HB3 0.03 0.07 0.00 -0.04 1.64 1.69 2yqgA12 LEU 87 HG -0.09 -0.05 -0.09 -0.04 1.64 1.37 2yqgA12 LEU 87 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.73 2yqgA12 LEU 87 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.69 2yqgA12 LEU 88 H 0.02 0.61 0.35 -0.55 8.37 8.81 2yqgA12 LEU 88 HA 0.08 0.22 0.83 -0.75 4.35 4.73 2yqgA12 LEU 88 HB2 0.04 -0.00 -0.01 -0.04 1.64 1.63 2yqgA12 LEU 88 HB3 0.13 -0.17 -0.00 -0.04 1.64 1.56 2yqgA12 LEU 88 HG 0.06 0.15 -0.28 -0.04 1.64 1.53 2yqgA12 LEU 88 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.57 2yqgA12 LEU 88 HD23 0.17 0.03 -0.36 -0.04 0.89 0.69 2yqgA12 THR 89 H -0.02 0.06 0.13 -0.55 8.28 7.90 2yqgA12 THR 89 HA -0.22 0.17 0.85 -0.75 4.39 4.44 2yqgA12 THR 89 HB -0.07 -0.00 0.15 -0.04 4.32 4.35 2yqgA12 THR 89 HG23 -0.72 0.03 -0.17 -0.04 1.22 0.32 2yqgA12 GLY 90 H -0.32 0.18 0.12 -0.55 8.43 7.86 2yqgA12 GLY 90 HA2 -0.61 0.29 0.73 -0.51 4.01 3.91 2yqgA12 GLY 90 HA3 -0.36 -0.03 0.34 -0.51 4.01 3.45 2yqgA12 TYR 91 H -0.07 0.70 0.34 -0.55 8.29 8.70 2yqgA12 TYR 91 HA 0.03 0.11 0.67 -0.75 4.56 4.61 2yqgA12 TYR 91 HB2 -0.06 -0.00 0.21 -0.04 3.06 3.16 2yqgA12 TYR 91 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.94 2yqgA12 TYR 91 HD2 -0.03 0.05 -0.02 -0.04 7.15 7.11 2yqgA12 TYR 91 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 2yqgA12 ALA 92 H 0.14 0.32 0.06 -0.55 8.40 8.37 2yqgA12 ALA 92 HA 0.15 0.22 0.56 -0.75 4.34 4.51 2yqgA12 ALA 92 HB3 0.08 -0.01 0.03 -0.04 1.41 1.46 2yqgA12 LEU 93 H 0.06 0.54 0.35 -0.55 8.37 8.77 2yqgA12 LEU 93 HA 0.02 -0.01 0.86 -0.75 4.35 4.47 2yqgA12 LEU 93 HB2 0.02 0.10 0.03 -0.04 1.64 1.75 2yqgA12 LEU 93 HB3 0.01 -0.25 0.15 -0.04 1.64 1.52 2yqgA12 LEU 93 HG 0.10 0.24 -0.19 -0.04 1.64 1.74 2yqgA12 LEU 93 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 2yqgA12 LEU 93 HD23 0.05 0.00 -0.15 -0.04 0.89 0.75 2yqgA12 ASP 94 H -0.00 -0.14 0.27 -0.55 8.40 7.97 2yqgA12 ASP 94 HA -0.02 0.36 0.95 -0.75 4.63 5.16 2yqgA12 ASP 94 HB2 -0.01 -0.15 0.19 -0.04 2.71 2.70 2yqgA12 ASP 94 HB3 -0.01 -0.02 0.23 -0.04 2.70 2.85 2yqgA12 ALA 95 H -0.02 0.28 0.21 -0.55 8.40 8.32 2yqgA12 ALA 95 HA -0.01 0.13 0.34 -0.75 4.34 4.05 2yqgA12 ALA 95 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2yqgA12 ARG 96 H -0.01 -0.15 -0.54 -0.55 8.46 7.21 2yqgA12 ARG 96 HA -0.01 0.26 0.71 -0.75 4.34 4.55 2yqgA12 ARG 96 HB2 -0.01 -0.15 0.01 -0.04 1.90 1.71 2yqgA12 ARG 96 HB3 -0.01 0.08 -0.01 -0.04 1.80 1.83 2yqgA12 ARG 96 HG2 -0.01 -0.08 -0.12 -0.04 1.67 1.42 2yqgA12 ARG 96 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 2yqgA12 ARG 96 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.19 2yqgA12 ARG 96 HD3 -0.01 0.08 -0.01 -0.04 3.22 3.24 2yqgA12 GLY 97 H -0.01 0.01 -0.14 -0.55 8.43 7.75 2yqgA12 GLY 97 HA2 0.00 -0.09 0.38 -0.51 4.01 3.79 2yqgA12 GLY 97 HA3 -0.00 0.22 0.48 -0.51 4.01 4.19 2yqgA12 ASN 98 H -0.01 -0.10 -0.01 -0.55 8.53 7.88 2yqgA12 ASN 98 HA -0.00 0.32 0.70 -0.75 4.76 5.02 2yqgA12 ASN 98 HB2 -0.01 -0.14 0.01 -0.04 2.88 2.70 2yqgA12 ASN 98 HB3 -0.01 0.08 0.08 -0.04 2.79 2.89 2yqgA12 ASN 98 HD21 -0.01 -0.13 -0.09 -0.04 7.03 6.76 2yqgA12 ASN 98 HD22 -0.01 0.07 -0.08 -0.04 7.74 7.69 2yqgA12 ASN 99 H 0.00 -0.08 -0.28 -0.55 8.53 7.63 2yqgA12 ASN 99 HA 0.02 0.08 0.26 -0.75 4.76 4.37 2yqgA12 ASN 99 HB2 0.02 0.21 -0.12 -0.04 2.88 2.94 2yqgA12 ASN 99 HB3 0.05 0.06 0.05 -0.04 2.79 2.91 2yqgA12 ASN 99 HD21 0.04 0.01 -0.08 -0.04 7.03 6.95 2yqgA12 ASN 99 HD22 0.17 0.03 -0.06 -0.04 7.74 7.84 2yqgA12 VAL 100 H -0.02 -0.16 -0.13 -0.55 8.24 7.38 2yqgA12 VAL 100 HA -0.04 0.11 0.24 -0.75 4.13 3.69 2yqgA12 VAL 100 HB -0.04 0.04 0.06 -0.04 2.12 2.14 2yqgA12 VAL 100 HG13 -0.02 -0.04 0.03 -0.04 0.97 0.89 2yqgA12 VAL 100 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 2yqgA12 GLU 101 H -0.06 0.04 -0.84 -0.55 8.60 7.19 2yqgA12 GLU 101 HA -0.19 0.11 0.85 -0.75 4.29 4.31 2yqgA12 GLU 101 HB2 -0.19 0.01 -0.01 -0.04 2.09 1.85 2yqgA12 GLU 101 HB3 -0.49 0.09 -0.04 -0.04 1.99 1.50 2yqgA12 GLU 101 HG2 -0.15 0.01 -0.40 -0.04 2.34 1.76 2yqgA12 GLU 101 HG3 -0.24 -0.14 -0.08 -0.04 2.34 1.84 2yqgA12 LYS 102 H -0.21 0.08 0.14 -0.55 8.42 7.88 2yqgA12 LYS 102 HA 0.02 0.09 0.48 -0.75 4.32 4.15 2yqgA12 LYS 102 HB2 0.06 0.03 0.14 -0.04 1.87 2.05 2yqgA12 LYS 102 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.85 2yqgA12 LYS 102 HG2 -0.23 -0.13 0.09 -0.04 1.46 1.15 2yqgA12 LYS 102 HG3 0.34 0.31 -0.22 -0.04 1.46 1.85 2yqgA12 LYS 102 HD2 0.22 -0.06 0.08 -0.04 1.69 1.89 2yqgA12 LYS 102 HD3 0.07 0.01 0.06 -0.04 1.68 1.78 2yqgA12 LYS 102 HE2 -0.10 -0.07 0.08 -0.04 2.99 2.87 2yqgA12 LYS 102 HE3 0.04 0.10 0.14 -0.04 2.99 3.23 2yqgA12 PRO 103 HA 0.30 0.15 0.58 -0.51 4.44 4.97 2yqgA12 PRO 103 HB2 -0.42 0.05 -0.08 -0.04 2.28 1.79 2yqgA12 PRO 103 HB3 -0.52 -0.07 -0.03 -0.04 2.02 1.36 2yqgA12 PRO 103 HG2 -0.08 0.04 0.00 -0.04 2.03 1.95 2yqgA12 PRO 103 HG3 -0.15 0.02 0.03 -0.04 2.03 1.88 2yqgA12 PRO 103 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 2yqgA12 PRO 103 HD3 0.11 0.15 0.22 -0.04 3.65 4.09 2yqgA12 LEU 104 H -0.08 0.15 0.26 -0.55 8.37 8.15 2yqgA12 LEU 104 HA -0.42 0.35 0.95 -0.75 4.35 4.47 2yqgA12 LEU 104 HB2 -0.95 -0.12 0.13 -0.04 1.64 0.66 2yqgA12 LEU 104 HB3 -2.54 0.11 -0.02 -0.04 1.64 -0.85 2yqgA12 LEU 104 HG -0.47 -0.01 0.14 -0.04 1.64 1.26 2yqgA12 LEU 104 HD13 -0.36 -0.06 -0.30 -0.04 0.93 0.18 2yqgA12 LEU 104 HD23 -0.88 0.01 -0.07 -0.04 0.89 -0.09 2yqgA12 GLU 105 H -0.36 0.19 0.15 -0.55 8.60 8.04 2yqgA12 GLU 105 HA -0.17 0.28 0.97 -0.75 4.29 4.61 2yqgA12 GLU 105 HB2 -0.13 0.04 0.02 -0.04 2.09 1.97 2yqgA12 GLU 105 HB3 -0.15 -0.01 0.23 -0.04 1.99 2.02 2yqgA12 GLU 105 HG2 -0.11 -0.04 -0.14 -0.04 2.34 2.00 2yqgA12 GLU 105 HG3 -0.09 0.06 -0.02 -0.04 2.34 2.25 2yqgA12 LEU 106 H -0.18 0.29 -0.07 -0.55 8.37 7.86 2yqgA12 LEU 106 HA -0.15 0.10 0.52 -0.75 4.35 4.06 2yqgA12 LEU 106 HB2 -0.16 -0.03 -0.05 -0.04 1.64 1.35 2yqgA12 LEU 106 HB3 -0.09 -0.05 0.00 -0.04 1.64 1.46 2yqgA12 LEU 106 HG -0.07 0.00 -0.29 -0.04 1.64 1.24 2yqgA12 LEU 106 HD13 -0.10 0.02 -0.07 -0.04 0.93 0.75 2yqgA12 LEU 106 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2yqgA12 ARG 107 H -0.10 0.32 0.13 -0.55 8.46 8.26 2yqgA12 ARG 107 HA -0.04 0.07 0.71 -0.75 4.34 4.33 2yqgA12 ARG 107 HB2 -0.11 0.02 -0.06 -0.04 1.90 1.71 2yqgA12 ARG 107 HB3 -0.10 0.05 -0.01 -0.04 1.80 1.69 2yqgA12 ARG 107 HG2 -0.09 -0.02 0.17 -0.04 1.67 1.69 2yqgA12 ARG 107 HG3 -0.07 -0.05 0.07 -0.04 1.67 1.58 2yqgA12 ARG 107 HD2 -0.11 0.01 0.02 -0.04 3.22 3.11 2yqgA12 ARG 107 HD3 -0.09 0.03 0.05 -0.04 3.22 3.17 2yqgA12 ILE 108 H 0.05 0.47 0.10 -0.55 8.25 8.33 2yqgA12 ILE 108 HA 0.03 -0.04 0.77 -0.75 4.18 4.19 2yqgA12 ILE 108 HB 0.17 0.21 0.28 -0.04 1.89 2.51 2yqgA12 ILE 108 HG12 -0.05 -0.08 -0.04 -0.04 1.49 1.28 2yqgA12 ILE 108 HG13 -0.05 0.06 -0.10 -0.04 1.21 1.08 2yqgA12 ILE 108 HG23 0.17 -0.03 -0.17 -0.04 0.93 0.85 2yqgA12 ILE 108 HD13 -0.34 -0.00 -0.05 -0.04 0.88 0.44 2yqgA12 LYS 109 H 0.05 0.07 0.17 -0.55 8.42 8.15 2yqgA12 LYS 109 HA 0.15 0.17 0.86 -0.75 4.32 4.75 2yqgA12 LYS 109 HB2 0.03 0.02 -0.00 -0.04 1.87 1.88 2yqgA12 LYS 109 HB3 0.03 -0.06 0.17 -0.04 1.79 1.89 2yqgA12 LYS 109 HG2 0.05 -0.02 -0.35 -0.04 1.46 1.10 2yqgA12 LYS 109 HG3 0.08 0.14 -0.09 -0.04 1.46 1.55 2yqgA12 LYS 109 HD2 0.03 0.01 -0.06 -0.04 1.69 1.64 2yqgA12 LYS 109 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2yqgA12 LYS 109 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2yqgA12 LYS 109 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 2yqgA12 VAL 110 H 0.14 0.34 0.12 -0.55 8.24 8.30 2yqgA12 VAL 110 HA 0.13 0.31 0.48 -0.75 4.13 4.29 2yqgA12 VAL 110 HB 0.05 0.05 0.04 -0.04 2.12 2.23 2yqgA12 VAL 110 HG13 0.12 0.00 -0.29 -0.04 0.97 0.76 2yqgA12 VAL 110 HG23 0.23 -0.07 -0.32 -0.04 0.95 0.75 2yqgA12 LEU 111 H 0.07 0.80 0.27 -0.55 8.37 8.97 2yqgA12 LEU 111 HA 0.04 0.06 0.53 -0.75 4.35 4.23 2yqgA12 LEU 111 HB2 0.05 -0.04 0.00 -0.04 1.64 1.60 2yqgA12 LEU 111 HB3 0.04 -0.08 0.14 -0.04 1.64 1.70 2yqgA12 LEU 111 HG 0.06 0.23 -0.13 -0.04 1.64 1.75 2yqgA12 LEU 111 HD13 0.05 0.03 0.04 -0.04 0.93 1.01 2yqgA12 LEU 111 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.75 2yqgA12 ASP 112 H 0.03 0.13 0.20 -0.55 8.40 8.20 2yqgA12 ASP 112 HA 0.02 0.13 0.73 -0.75 4.63 4.76 2yqgA12 ASP 112 HB2 0.01 -0.15 0.09 -0.04 2.71 2.62 2yqgA12 ASP 112 HB3 0.01 0.11 0.10 -0.04 2.70 2.87 2yqgA12 ILE 113 H 0.02 0.14 0.18 -0.55 8.25 8.04 2yqgA12 ILE 113 HA 0.02 0.14 0.38 -0.75 4.18 3.96 2yqgA12 ILE 113 HB 0.01 0.06 0.16 -0.04 1.89 2.09 2yqgA12 ILE 113 HG12 0.01 -0.03 0.01 -0.04 1.49 1.45 2yqgA12 ILE 113 HG13 0.01 0.02 0.03 -0.04 1.21 1.23 2yqgA12 ILE 113 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 2yqgA12 ILE 113 HD13 0.01 0.08 0.04 -0.04 0.88 0.98 2yqgA12 ASN 114 H 0.01 -0.09 -0.49 -0.55 8.53 7.41 2yqgA12 ASN 114 HA 0.01 0.13 0.47 -0.75 4.76 4.62 2yqgA12 ASN 114 HB2 0.01 -0.08 0.04 -0.04 2.88 2.81 2yqgA12 ASN 114 HB3 0.01 0.04 -0.06 -0.04 2.79 2.73 2yqgA12 ASN 114 HD21 0.01 -0.05 0.00 -0.04 7.03 6.95 2yqgA12 ASN 114 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 2yqgA12 ASP 115 H 0.02 0.02 -0.19 -0.55 8.40 7.69 2yqgA12 ASP 115 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 2yqgA12 ASP 115 HB2 0.02 -0.16 0.19 -0.04 2.71 2.72 2yqgA12 ASP 115 HB3 0.03 0.08 0.22 -0.04 2.70 2.98 2yqgA12 ASN 116 H 0.02 0.19 0.29 -0.55 8.53 8.47 2yqgA12 ASN 116 HA 0.02 0.16 0.84 -0.75 4.76 5.03 2yqgA12 ASN 116 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 2yqgA12 ASN 116 HB3 0.01 0.04 0.03 -0.04 2.79 2.84 2yqgA12 ASN 116 HD21 0.01 -0.15 0.13 -0.04 7.03 6.98 2yqgA12 ASN 116 HD22 0.01 0.38 0.23 -0.04 7.74 8.32 2yqgA12 GLU 117 H 0.04 0.24 0.01 -0.55 8.60 8.34 2yqgA12 GLU 117 HA 0.04 0.13 0.69 -0.75 4.29 4.39 2yqgA12 GLU 117 HB2 0.08 0.00 0.04 -0.04 2.09 2.18 2yqgA12 GLU 117 HB3 0.08 0.06 0.04 -0.04 1.99 2.13 2yqgA12 GLU 117 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.25 2yqgA12 GLU 117 HG3 0.04 -0.05 -0.18 -0.04 2.34 2.11 2yqgA12 PRO 118 HA 0.03 0.03 0.42 -0.51 4.44 4.40 2yqgA12 PRO 118 HB2 0.04 0.12 -0.02 -0.04 2.28 2.38 2yqgA12 PRO 118 HB3 0.03 0.00 0.11 -0.04 2.02 2.11 2yqgA12 PRO 118 HG2 0.07 0.03 0.01 -0.04 2.03 2.10 2yqgA12 PRO 118 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 2yqgA12 PRO 118 HD2 0.05 0.05 0.21 -0.04 3.68 3.96 2yqgA12 PRO 118 HD3 0.03 0.18 0.23 -0.04 3.65 4.05 2yqgA12 VAL 119 H -0.00 0.06 0.15 -0.55 8.24 7.90 2yqgA12 VAL 119 HA -0.13 0.06 0.47 -0.75 4.13 3.77 2yqgA12 VAL 119 HB -0.08 -0.00 0.13 -0.04 2.12 2.13 2yqgA12 VAL 119 HG13 -0.03 -0.01 0.05 -0.04 0.97 0.93 2yqgA12 VAL 119 HG23 -0.20 -0.01 -0.01 -0.04 0.95 0.69 2yqgA12 PHE 120 H -0.64 0.12 0.19 -0.55 8.34 7.46 2yqgA12 PHE 120 HA 0.00 0.19 0.86 -0.75 4.62 4.92 2yqgA12 PHE 120 HB2 -0.00 -0.05 0.09 -0.04 3.15 3.15 2yqgA12 PHE 120 HB3 0.00 0.08 -0.01 -0.04 3.06 3.08 2yqgA12 PHE 120 HD2 0.00 0.05 -0.18 -0.04 7.28 7.11 2yqgA12 PHE 120 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 2yqgA12 PHE 120 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 2yqgA12 THR 121 H 0.22 0.21 0.15 -0.55 8.28 8.31 2yqgA12 THR 121 HA 0.06 0.18 0.83 -0.75 4.39 4.71 2yqgA12 THR 121 HB 0.02 0.07 -0.18 -0.04 4.32 4.19 2yqgA12 THR 121 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 2yqgA12 GLN 122 H 0.08 0.19 0.09 -0.55 8.47 8.28 2yqgA12 GLN 122 HA 0.09 0.06 0.55 -0.75 4.36 4.30 2yqgA12 GLN 122 HB2 0.05 0.02 0.19 -0.04 2.15 2.36 2yqgA12 GLN 122 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 2yqgA12 GLN 122 HG2 0.07 0.03 0.01 -0.04 2.40 2.48 2yqgA12 GLN 122 HG3 0.14 0.01 -0.04 -0.04 2.39 2.46 2yqgA12 GLN 122 HE21 0.04 0.01 0.03 -0.04 6.97 7.01 2yqgA12 GLN 122 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 2yqgA12 ASP 123 H 0.04 0.21 0.16 -0.55 8.40 8.26 2yqgA12 ASP 123 HA 0.02 0.05 0.19 -0.75 4.63 4.14 2yqgA12 ASP 123 HB2 0.02 0.01 0.06 -0.04 2.71 2.75 2yqgA12 ASP 123 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66