============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 20 0.840 -168.468 -44.492-166.322 -99.200 -91.000 TYR 22 0.840 -161.197 -34.374-170.956 -99.200 -91.000 TYR 58 0.840 -168.287 -45.258-185.091 -99.200 -91.000 TRP 63 1.040 -166.468 -37.055-181.678 -99.200 -91.000 TRP6 63 1.020 -168.663 -37.693-182.269 -99.200 -91.000 TYR 86 0.840 -160.251 -9.899-169.176 -99.200 -91.000 HIS 91 0.900 -158.803 -21.710-166.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9mM1 ALA 2 HA 0.01 -0.04 0.12 -0.75 4.34 3.68 2b9mM1 ALA 2 HB3 0.01 -0.03 0.01 -0.04 1.41 1.36 2b9mM1 ARG 3 H 0.01 0.11 -0.00 -0.55 8.46 8.02 2b9mM1 ARG 3 HA 0.01 0.11 0.46 -0.75 4.34 4.16 2b9mM1 ARG 3 HB2 0.01 0.00 0.16 -0.04 1.90 2.04 2b9mM1 ARG 3 HB3 0.01 -0.05 0.09 -0.04 1.80 1.81 2b9mM1 ARG 3 HG2 0.01 0.01 -0.03 -0.04 1.67 1.61 2b9mM1 ARG 3 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 2b9mM1 ARG 3 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 2b9mM1 ARG 3 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 2b9mM1 ILE 4 H 0.02 0.64 -0.31 -0.55 8.25 8.05 2b9mM1 ILE 4 HA 0.02 -0.04 0.36 -0.75 4.18 3.77 2b9mM1 ILE 4 HB 0.02 0.11 0.19 -0.04 1.89 2.17 2b9mM1 ILE 4 HG12 0.02 -0.10 -0.08 -0.04 1.49 1.29 2b9mM1 ILE 4 HG13 0.02 0.03 -0.17 -0.04 1.21 1.05 2b9mM1 ILE 4 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2b9mM1 ILE 4 HD13 0.02 0.03 0.03 -0.04 0.88 0.92 2b9mM1 ALA 5 H 0.02 0.20 0.29 -0.55 8.40 8.36 2b9mM1 ALA 5 HA 0.02 -0.02 0.33 -0.75 4.34 3.91 2b9mM1 ALA 5 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2b9mM1 GLY 6 H 0.02 0.09 -0.47 -0.55 8.43 7.53 2b9mM1 GLY 6 HA2 0.01 -0.06 0.29 -0.51 4.01 3.74 2b9mM1 GLY 6 HA3 0.02 0.19 0.69 -0.51 4.01 4.41 2b9mM1 VAL 7 H 0.01 0.10 0.05 -0.55 8.24 7.85 2b9mM1 VAL 7 HA 0.02 0.02 0.27 -0.75 4.13 3.69 2b9mM1 VAL 7 HB 0.01 0.02 0.05 -0.04 2.12 2.16 2b9mM1 VAL 7 HG13 0.01 -0.00 0.02 -0.04 0.97 0.95 2b9mM1 VAL 7 HG23 0.01 -0.00 0.11 -0.04 0.95 1.03 2b9mM1 GLU 8 H 0.02 0.31 0.32 -0.55 8.60 8.71 2b9mM1 GLU 8 HA 0.04 0.02 0.84 -0.75 4.29 4.44 2b9mM1 GLU 8 HB2 0.03 0.23 0.09 -0.04 2.09 2.40 2b9mM1 GLU 8 HB3 0.04 -0.06 -0.02 -0.04 1.99 1.91 2b9mM1 GLU 8 HG2 0.04 0.02 -0.56 -0.04 2.34 1.80 2b9mM1 GLU 8 HG3 0.04 -0.00 -0.15 -0.04 2.34 2.19 2b9mM1 ILE 9 H 0.04 0.09 -0.00 -0.55 8.25 7.82 2b9mM1 ILE 9 HA 0.03 0.23 0.56 -0.75 4.18 4.25 2b9mM1 ILE 9 HB 0.02 -0.08 0.18 -0.04 1.89 1.97 2b9mM1 ILE 9 HG12 0.01 0.02 -0.08 -0.04 1.49 1.40 2b9mM1 ILE 9 HG13 0.02 -0.07 -0.13 -0.04 1.21 0.99 2b9mM1 ILE 9 HG23 0.02 0.04 -0.00 -0.04 0.93 0.95 2b9mM1 ILE 9 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2b9mM1 PRO 10 HA 0.08 -0.04 0.49 -0.51 4.44 4.46 2b9mM1 PRO 10 HB2 0.19 -0.04 0.03 -0.04 2.28 2.42 2b9mM1 PRO 10 HB3 0.37 0.06 0.12 -0.04 2.02 2.52 2b9mM1 PRO 10 HG2 0.06 -0.03 -0.10 -0.04 2.03 1.92 2b9mM1 PRO 10 HG3 0.15 0.25 -0.11 -0.04 2.03 2.28 2b9mM1 PRO 10 HD2 0.06 0.19 -0.29 -0.04 3.68 3.59 2b9mM1 PRO 10 HD3 0.10 0.06 0.08 -0.04 3.65 3.85 2b9mM1 ARG 11 H 0.05 0.04 0.21 -0.55 8.46 8.21 2b9mM1 ARG 11 HA 0.03 0.16 0.07 -0.75 4.34 3.84 2b9mM1 ARG 11 HB2 0.02 0.19 0.16 -0.04 1.90 2.24 2b9mM1 ARG 11 HB3 0.02 -0.11 0.21 -0.04 1.80 1.87 2b9mM1 ARG 11 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 2b9mM1 ARG 11 HG3 0.01 -0.06 -0.17 -0.04 1.67 1.41 2b9mM1 ARG 11 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.11 2b9mM1 ARG 11 HD3 0.01 0.09 -0.02 -0.04 3.22 3.26 2b9mM1 ASN 12 H 0.03 0.12 0.10 -0.55 8.53 8.24 2b9mM1 ASN 12 HA 0.02 0.08 0.50 -0.75 4.76 4.61 2b9mM1 ASN 12 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 2b9mM1 ASN 12 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 2b9mM1 ASN 12 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2b9mM1 ASN 12 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2b9mM1 LYS 13 H 0.03 0.43 -0.86 -0.55 8.42 7.47 2b9mM1 LYS 13 HA 0.02 0.13 0.83 -0.75 4.32 4.54 2b9mM1 LYS 13 HB2 0.08 0.04 -0.31 -0.04 1.87 1.64 2b9mM1 LYS 13 HB3 0.02 -0.01 -0.37 -0.04 1.79 1.39 2b9mM1 LYS 13 HG2 0.09 0.03 -0.18 -0.04 1.46 1.35 2b9mM1 LYS 13 HG3 0.07 0.07 -0.56 -0.04 1.46 0.99 2b9mM1 LYS 13 HD2 0.16 -0.16 -0.26 -0.04 1.69 1.39 2b9mM1 LYS 13 HD3 0.40 0.16 -0.16 -0.04 1.68 2.04 2b9mM1 LYS 13 HE2 0.06 -0.05 -0.13 -0.04 2.99 2.83 2b9mM1 LYS 13 HE3 0.06 0.01 -0.06 -0.04 2.99 2.95 2b9mM1 ARG 14 H -0.00 0.13 0.01 -0.55 8.46 8.05 2b9mM1 ARG 14 HA -0.00 0.19 0.21 -0.75 4.34 3.98 2b9mM1 ARG 14 HB2 -0.01 -0.07 -0.40 -0.04 1.90 1.38 2b9mM1 ARG 14 HB3 -0.01 0.20 -0.27 -0.04 1.80 1.69 2b9mM1 ARG 14 HG2 -0.01 0.03 0.01 -0.04 1.67 1.65 2b9mM1 ARG 14 HG3 -0.03 -0.31 -0.18 -0.04 1.67 1.11 2b9mM1 ARG 14 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2b9mM1 ARG 14 HD3 -0.02 0.05 -0.32 -0.04 3.22 2.90 2b9mM1 VAL 15 H -0.01 0.55 0.09 -0.55 8.24 8.32 2b9mM1 VAL 15 HA -0.01 0.11 0.25 -0.75 4.13 3.73 2b9mM1 VAL 15 HB -0.01 -0.12 0.04 -0.04 2.12 1.98 2b9mM1 VAL 15 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 2b9mM1 VAL 15 HG23 -0.00 0.07 0.05 -0.04 0.95 1.02 2b9mM1 ASP 16 H -0.04 0.05 -0.29 -0.55 8.40 7.58 2b9mM1 ASP 16 HA -0.07 0.09 0.27 -0.75 4.63 4.16 2b9mM1 ASP 16 HB2 -0.07 -0.02 -0.13 -0.04 2.71 2.45 2b9mM1 ASP 16 HB3 -0.04 0.05 -0.06 -0.04 2.70 2.61 2b9mM1 VAL 17 H -0.07 0.06 -0.14 -0.55 8.24 7.55 2b9mM1 VAL 17 HA -0.17 0.03 0.29 -0.75 4.13 3.53 2b9mM1 VAL 17 HB -0.04 -0.04 -0.02 -0.04 2.12 1.98 2b9mM1 VAL 17 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.88 2b9mM1 VAL 17 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.86 2b9mM1 ALA 18 H -0.10 0.58 -0.67 -0.55 8.40 7.67 2b9mM1 ALA 18 HA -0.06 -0.02 0.44 -0.75 4.34 3.94 2b9mM1 ALA 18 HB3 -0.01 0.07 -0.13 -0.04 1.41 1.29 2b9mM1 LEU 19 H -0.11 0.65 0.09 -0.55 8.37 8.45 2b9mM1 LEU 19 HA -0.07 0.05 0.30 -0.75 4.35 3.87 2b9mM1 LEU 19 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.61 2b9mM1 LEU 19 HB3 -0.03 0.01 0.05 -0.04 1.64 1.63 2b9mM1 LEU 19 HG -0.06 0.51 0.07 -0.04 1.64 2.11 2b9mM1 LEU 19 HD13 -0.10 0.00 -0.16 -0.04 0.93 0.63 2b9mM1 LEU 19 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.72 2b9mM1 THR 20 H -0.37 0.26 -0.80 -0.55 8.28 6.82 2b9mM1 THR 20 HA -0.18 0.04 0.39 -0.75 4.39 3.88 2b9mM1 THR 20 HB -0.47 0.10 -0.04 -0.04 4.32 3.87 2b9mM1 THR 20 HG23 -0.13 -0.04 0.04 -0.04 1.22 1.05 2b9mM1 TYR 21 H -0.38 0.31 -0.24 -0.55 8.29 7.43 2b9mM1 TYR 21 HA -0.02 0.07 0.47 -0.75 4.56 4.33 2b9mM1 TYR 21 HB2 -0.00 0.02 0.02 -0.04 3.06 3.06 2b9mM1 TYR 21 HB3 -0.00 -0.05 0.10 -0.04 2.98 2.98 2b9mM1 TYR 21 HD2 -0.01 -0.01 0.02 -0.04 7.15 7.10 2b9mM1 TYR 21 HE2 -0.01 -0.12 0.01 -0.04 6.85 6.69 2b9mM1 ILE 22 H 0.01 0.20 -0.35 -0.55 8.25 7.56 2b9mM1 ILE 22 HA 0.07 0.00 0.53 -0.75 4.18 4.03 2b9mM1 ILE 22 HB -0.02 0.03 -0.05 -0.04 1.89 1.81 2b9mM1 ILE 22 HG12 0.04 0.00 -0.06 -0.04 1.49 1.43 2b9mM1 ILE 22 HG13 0.01 -0.08 0.02 -0.04 1.21 1.12 2b9mM1 ILE 22 HG23 0.04 0.03 -0.11 -0.04 0.93 0.85 2b9mM1 ILE 22 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 2b9mM1 TYR 23 H 0.17 0.09 0.19 -0.55 8.29 8.18 2b9mM1 TYR 23 HA -0.01 0.05 0.60 -0.75 4.56 4.44 2b9mM1 TYR 23 HB2 0.00 0.04 0.19 -0.04 3.06 3.25 2b9mM1 TYR 23 HB3 -0.00 -0.04 0.29 -0.04 2.98 3.18 2b9mM1 TYR 23 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.01 2b9mM1 TYR 23 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.72 2b9mM1 GLY 24 H -0.24 0.16 0.23 -0.55 8.43 8.04 2b9mM1 GLY 24 HA2 -0.14 -0.03 0.31 -0.51 4.01 3.64 2b9mM1 GLY 24 HA3 -0.03 0.18 0.87 -0.51 4.01 4.52 2b9mM1 ILE 25 H -0.14 0.54 0.11 -0.55 8.25 8.21 2b9mM1 ILE 25 HA -0.29 0.06 1.05 -0.75 4.18 4.24 2b9mM1 ILE 25 HB -0.14 0.26 0.12 -0.04 1.89 2.10 2b9mM1 ILE 25 HG12 -0.25 -0.01 -0.25 -0.04 1.49 0.95 2b9mM1 ILE 25 HG13 -0.13 -0.06 -0.49 -0.04 1.21 0.49 2b9mM1 ILE 25 HG23 -0.19 -0.07 -0.27 -0.04 0.93 0.36 2b9mM1 ILE 25 HD13 -0.08 0.02 -0.12 -0.04 0.88 0.67 2b9mM1 GLY 26 H -0.24 0.05 0.16 -0.55 8.43 7.85 2b9mM1 GLY 26 HA2 -0.13 0.29 0.64 -0.51 4.01 4.30 2b9mM1 GLY 26 HA3 -0.13 0.08 0.34 -0.51 4.01 3.79 2b9mM1 LYS 27 H -0.08 0.28 0.11 -0.55 8.42 8.17 2b9mM1 LYS 27 HA -0.08 -0.04 0.66 -0.75 4.32 4.11 2b9mM1 LYS 27 HB2 -0.05 0.05 0.20 -0.04 1.87 2.04 2b9mM1 LYS 27 HB3 -0.04 0.06 0.17 -0.04 1.79 1.94 2b9mM1 LYS 27 HG2 -0.05 -0.07 -0.01 -0.04 1.46 1.29 2b9mM1 LYS 27 HG3 -0.05 0.04 -0.01 -0.04 1.46 1.40 2b9mM1 LYS 27 HD2 -0.03 0.04 0.03 -0.04 1.69 1.69 2b9mM1 LYS 27 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 2b9mM1 LYS 27 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2b9mM1 LYS 27 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2b9mM1 ALA 28 H -0.10 -0.07 0.37 -0.55 8.40 8.04 2b9mM1 ALA 28 HA -0.01 0.06 0.39 -0.75 4.34 4.02 2b9mM1 ALA 28 HB3 -0.02 0.11 0.08 -0.04 1.41 1.53 2b9mM1 ARG 29 H -0.23 0.25 0.11 -0.55 8.46 8.04 2b9mM1 ARG 29 HA -0.76 0.24 0.87 -0.75 4.34 3.94 2b9mM1 ARG 29 HB2 -0.48 -0.18 0.24 -0.04 1.90 1.44 2b9mM1 ARG 29 HB3 -0.96 0.12 0.09 -0.04 1.80 1.01 2b9mM1 ARG 29 HG2 -1.37 0.04 0.04 -0.04 1.67 0.34 2b9mM1 ARG 29 HG3 -0.47 -0.08 -0.02 -0.04 1.67 1.06 2b9mM1 ARG 29 HD2 -0.66 0.48 0.24 -0.04 3.22 3.25 2b9mM1 ARG 29 HD3 -2.10 -0.03 0.06 -0.04 3.22 1.12 2b9mM1 ALA 30 H -0.18 0.42 0.37 -0.55 8.40 8.46 2b9mM1 ALA 30 HA -0.09 0.21 0.58 -0.75 4.34 4.29 2b9mM1 ALA 30 HB3 -0.10 0.00 -0.00 -0.04 1.41 1.27 2b9mM1 LYS 31 H -0.05 -0.10 -0.07 -0.55 8.42 7.64 2b9mM1 LYS 31 HA 0.00 0.11 0.43 -0.75 4.32 4.11 2b9mM1 LYS 31 HB2 -0.01 -0.11 0.04 -0.04 1.87 1.75 2b9mM1 LYS 31 HB3 0.02 0.13 -0.09 -0.04 1.79 1.81 2b9mM1 LYS 31 HG2 -0.00 0.09 -0.04 -0.04 1.46 1.47 2b9mM1 LYS 31 HG3 -0.00 0.05 0.02 -0.04 1.46 1.48 2b9mM1 LYS 31 HD2 -0.03 -0.13 -0.10 -0.04 1.69 1.40 2b9mM1 LYS 31 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 2b9mM1 LYS 31 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.96 2b9mM1 LYS 31 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 2b9mM1 GLU 32 H 0.05 0.17 -0.44 -0.55 8.60 7.83 2b9mM1 GLU 32 HA 0.14 0.07 0.47 -0.75 4.29 4.22 2b9mM1 GLU 32 HB2 0.26 0.17 0.15 -0.04 2.09 2.63 2b9mM1 GLU 32 HB3 0.55 0.09 0.01 -0.04 1.99 2.59 2b9mM1 GLU 32 HG2 0.19 -0.06 0.10 -0.04 2.34 2.53 2b9mM1 GLU 32 HG3 0.26 0.02 0.05 -0.04 2.34 2.62 2b9mM1 ALA 33 H 0.11 0.17 -0.55 -0.55 8.40 7.58 2b9mM1 ALA 33 HA 0.61 0.11 0.56 -0.75 4.34 4.86 2b9mM1 ALA 33 HB3 0.16 0.03 0.07 -0.04 1.41 1.64 2b9mM1 LEU 34 H 0.06 0.30 -0.30 -0.55 8.37 7.88 2b9mM1 LEU 34 HA 0.00 0.04 0.46 -0.75 4.35 4.11 2b9mM1 LEU 34 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 2b9mM1 LEU 34 HB3 -0.00 0.05 -0.03 -0.04 1.64 1.61 2b9mM1 LEU 34 HG 0.00 0.08 -0.04 -0.04 1.64 1.65 2b9mM1 LEU 34 HD13 -0.01 -0.05 -0.09 -0.04 0.93 0.73 2b9mM1 LEU 34 HD23 -0.01 -0.04 -0.15 -0.04 0.89 0.65 2b9mM1 GLU 35 H 0.03 0.36 -0.13 -0.55 8.60 8.32 2b9mM1 GLU 35 HA -0.01 0.06 0.29 -0.75 4.29 3.88 2b9mM1 GLU 35 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 2b9mM1 GLU 35 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 2b9mM1 GLU 35 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2b9mM1 GLU 35 HG3 0.00 0.03 -0.07 -0.04 2.34 2.26 2b9mM1 LYS 36 H -0.02 0.24 -0.19 -0.55 8.42 7.90 2b9mM1 LYS 36 HA -0.05 0.11 0.46 -0.75 4.32 4.08 2b9mM1 LYS 36 HB2 0.04 -0.00 0.09 -0.04 1.87 1.96 2b9mM1 LYS 36 HB3 -0.14 0.05 0.04 -0.04 1.79 1.70 2b9mM1 LYS 36 HG2 -0.06 0.02 -0.08 -0.04 1.46 1.29 2b9mM1 LYS 36 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.42 2b9mM1 LYS 36 HD2 0.09 -0.01 0.00 -0.04 1.69 1.73 2b9mM1 LYS 36 HD3 0.21 0.03 -0.03 -0.04 1.68 1.86 2b9mM1 LYS 36 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2b9mM1 LYS 36 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 2b9mM1 THR 37 H -0.36 0.19 -0.20 -0.55 8.28 7.37 2b9mM1 THR 37 HA -0.34 0.07 0.36 -0.75 4.39 3.73 2b9mM1 THR 37 HB -0.94 0.04 0.09 -0.04 4.32 3.46 2b9mM1 THR 37 HG23 -0.10 0.00 -0.14 -0.04 1.22 0.95 2b9mM1 GLY 38 H -0.10 0.21 -0.36 -0.55 8.43 7.62 2b9mM1 GLY 38 HA2 -0.05 0.06 0.19 -0.51 4.01 3.70 2b9mM1 GLY 38 HA3 -0.05 0.11 0.50 -0.51 4.01 4.05 2b9mM1 ILE 39 H -0.04 0.45 0.17 -0.55 8.25 8.28 2b9mM1 ILE 39 HA -0.02 0.13 0.75 -0.75 4.18 4.29 2b9mM1 ILE 39 HB -0.01 -0.03 -0.05 -0.04 1.89 1.76 2b9mM1 ILE 39 HG12 -0.04 0.01 -0.23 -0.04 1.49 1.19 2b9mM1 ILE 39 HG13 -0.02 0.01 0.01 -0.04 1.21 1.17 2b9mM1 ILE 39 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 2b9mM1 ILE 39 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 2b9mM1 ASN 40 H -0.01 0.13 0.14 -0.55 8.53 8.24 2b9mM1 ASN 40 HA -0.01 0.21 0.61 -0.75 4.76 4.81 2b9mM1 ASN 40 HB2 -0.01 0.07 0.11 -0.04 2.88 3.01 2b9mM1 ASN 40 HB3 -0.01 -0.09 0.16 -0.04 2.79 2.81 2b9mM1 ASN 40 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 2b9mM1 ASN 40 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 2b9mM1 PRO 41 HA -0.01 0.02 0.34 -0.51 4.44 4.29 2b9mM1 PRO 41 HB2 -0.01 0.03 0.19 -0.04 2.28 2.46 2b9mM1 PRO 41 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2b9mM1 PRO 41 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2b9mM1 PRO 41 HG3 -0.01 0.09 0.07 -0.04 2.03 2.15 2b9mM1 PRO 41 HD2 -0.01 0.09 0.12 -0.04 3.68 3.84 2b9mM1 PRO 41 HD3 -0.01 0.27 0.32 -0.04 3.65 4.19 2b9mM1 ALA 42 H -0.01 0.48 0.01 -0.55 8.40 8.33 2b9mM1 ALA 42 HA -0.01 0.10 0.57 -0.75 4.34 4.25 2b9mM1 ALA 42 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.29 2b9mM1 THR 43 H -0.01 0.26 0.24 -0.55 8.28 8.22 2b9mM1 THR 43 HA -0.00 0.04 0.41 -0.75 4.39 4.08 2b9mM1 THR 43 HB -0.00 0.11 -0.02 -0.04 4.32 4.37 2b9mM1 THR 43 HG23 -0.00 0.00 0.10 -0.04 1.22 1.28 2b9mM1 ARG 44 H 0.00 0.13 0.23 -0.55 8.46 8.28 2b9mM1 ARG 44 HA 0.00 0.09 0.25 -0.75 4.34 3.93 2b9mM1 ARG 44 HB2 0.00 0.05 0.12 -0.04 1.90 2.03 2b9mM1 ARG 44 HB3 0.01 -0.14 -0.05 -0.04 1.80 1.58 2b9mM1 ARG 44 HG2 0.01 0.03 -0.17 -0.04 1.67 1.50 2b9mM1 ARG 44 HG3 0.01 -0.01 -0.50 -0.04 1.67 1.13 2b9mM1 ARG 44 HD2 0.00 0.02 -0.12 -0.04 3.22 3.08 2b9mM1 ARG 44 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2b9mM1 VAL 45 H 0.01 0.44 0.14 -0.55 8.24 8.28 2b9mM1 VAL 45 HA 0.01 0.03 0.36 -0.75 4.13 3.78 2b9mM1 VAL 45 HB 0.02 0.29 0.30 -0.04 2.12 2.69 2b9mM1 VAL 45 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 2b9mM1 VAL 45 HG23 0.02 0.05 0.04 -0.04 0.95 1.02 2b9mM1 LYS 46 H 0.01 0.04 -0.29 -0.55 8.42 7.63 2b9mM1 LYS 46 HA 0.01 0.12 0.39 -0.75 4.32 4.09 2b9mM1 LYS 46 HB2 0.01 0.03 -0.05 -0.04 1.87 1.81 2b9mM1 LYS 46 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 2b9mM1 LYS 46 HG2 0.01 -0.14 -0.05 -0.04 1.46 1.25 2b9mM1 LYS 46 HG3 0.01 0.01 -0.05 -0.04 1.46 1.38 2b9mM1 LYS 46 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2b9mM1 LYS 46 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2b9mM1 LYS 46 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2b9mM1 LYS 46 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2b9mM1 ASP 47 H 0.00 0.20 -0.27 -0.55 8.40 7.79 2b9mM1 ASP 47 HA 0.00 0.20 0.72 -0.75 4.63 4.79 2b9mM1 ASP 47 HB2 0.00 -0.01 0.17 -0.04 2.71 2.83 2b9mM1 ASP 47 HB3 0.00 -0.00 0.01 -0.04 2.70 2.67 2b9mM1 LEU 48 H 0.01 0.38 -0.51 -0.55 8.37 7.69 2b9mM1 LEU 48 HA 0.00 0.03 0.71 -0.75 4.35 4.33 2b9mM1 LEU 48 HB2 0.01 0.10 0.00 -0.04 1.64 1.71 2b9mM1 LEU 48 HB3 0.01 0.03 -0.00 -0.04 1.64 1.63 2b9mM1 LEU 48 HG 0.00 -0.04 -0.05 -0.04 1.64 1.51 2b9mM1 LEU 48 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 2b9mM1 LEU 48 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2b9mM1 THR 49 H 0.00 0.14 0.18 -0.55 8.28 8.06 2b9mM1 THR 49 HA 0.00 0.15 0.55 -0.75 4.39 4.35 2b9mM1 THR 49 HB 0.00 -0.11 0.16 -0.04 4.32 4.33 2b9mM1 THR 49 HG23 0.00 -0.07 0.07 -0.04 1.22 1.18 2b9mM1 GLU 50 H 0.01 0.24 0.21 -0.55 8.60 8.51 2b9mM1 GLU 50 HA 0.01 0.12 0.48 -0.75 4.29 4.15 2b9mM1 GLU 50 HB2 0.01 -0.00 0.16 -0.04 2.09 2.21 2b9mM1 GLU 50 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 2b9mM1 GLU 50 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 2b9mM1 GLU 50 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 2b9mM1 ALA 51 H 0.01 0.05 -0.30 -0.55 8.40 7.61 2b9mM1 ALA 51 HA 0.01 0.17 0.69 -0.75 4.34 4.45 2b9mM1 ALA 51 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 2b9mM1 GLU 52 H 0.01 0.23 -0.21 -0.55 8.60 8.08 2b9mM1 GLU 52 HA 0.01 0.15 0.67 -0.75 4.29 4.36 2b9mM1 GLU 52 HB2 0.01 0.15 0.15 -0.04 2.09 2.35 2b9mM1 GLU 52 HB3 0.00 0.03 0.04 -0.04 1.99 2.03 2b9mM1 GLU 52 HG2 -0.00 0.09 0.04 -0.04 2.34 2.42 2b9mM1 GLU 52 HG3 0.00 -0.12 0.03 -0.04 2.34 2.20 2b9mM1 VAL 53 H 0.01 0.32 -0.08 -0.55 8.24 7.94 2b9mM1 VAL 53 HA 0.02 0.05 0.39 -0.75 4.13 3.84 2b9mM1 VAL 53 HB 0.02 0.11 0.07 -0.04 2.12 2.28 2b9mM1 VAL 53 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2b9mM1 VAL 53 HG23 0.01 0.06 -0.04 -0.04 0.95 0.95 2b9mM1 VAL 54 H 0.02 0.23 -0.44 -0.55 8.24 7.50 2b9mM1 VAL 54 HA 0.03 0.03 0.35 -0.75 4.13 3.78 2b9mM1 VAL 54 HB 0.02 0.18 0.05 -0.04 2.12 2.33 2b9mM1 VAL 54 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 2b9mM1 VAL 54 HG23 0.01 0.05 0.09 -0.04 0.95 1.06 2b9mM1 ARG 55 H 0.02 0.24 -0.35 -0.55 8.46 7.82 2b9mM1 ARG 55 HA 0.04 0.05 0.40 -0.75 4.34 4.07 2b9mM1 ARG 55 HB2 0.01 0.08 0.08 -0.04 1.90 2.03 2b9mM1 ARG 55 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 2b9mM1 ARG 55 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 2b9mM1 ARG 55 HG3 0.01 0.03 0.22 -0.04 1.67 1.89 2b9mM1 ARG 55 HD2 -0.01 0.03 0.06 -0.04 3.22 3.26 2b9mM1 ARG 55 HD3 -0.00 -0.06 0.05 -0.04 3.22 3.17 2b9mM1 LEU 56 H 0.04 0.43 -0.08 -0.55 8.37 8.22 2b9mM1 LEU 56 HA 0.14 0.05 0.42 -0.75 4.35 4.21 2b9mM1 LEU 56 HB2 0.06 0.06 0.02 -0.04 1.64 1.74 2b9mM1 LEU 56 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 2b9mM1 LEU 56 HG 0.03 0.26 -0.01 -0.04 1.64 1.88 2b9mM1 LEU 56 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2b9mM1 LEU 56 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.72 2b9mM1 ARG 57 H 0.06 0.69 -0.13 -0.55 8.46 8.52 2b9mM1 ARG 57 HA 0.05 0.02 0.43 -0.75 4.34 4.09 2b9mM1 ARG 57 HB2 0.04 0.07 0.06 -0.04 1.90 2.02 2b9mM1 ARG 57 HB3 0.04 0.06 0.09 -0.04 1.80 1.95 2b9mM1 ARG 57 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.59 2b9mM1 ARG 57 HG3 0.03 -0.06 -0.00 -0.04 1.67 1.59 2b9mM1 ARG 57 HD2 0.03 0.05 -0.08 -0.04 3.22 3.17 2b9mM1 ARG 57 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2b9mM1 GLU 58 H 0.06 0.54 -0.11 -0.55 8.60 8.55 2b9mM1 GLU 58 HA 0.04 0.01 0.44 -0.75 4.29 4.03 2b9mM1 GLU 58 HB2 0.06 0.13 0.14 -0.04 2.09 2.37 2b9mM1 GLU 58 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 2b9mM1 GLU 58 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 2b9mM1 GLU 58 HG3 0.03 0.00 0.07 -0.04 2.34 2.41 2b9mM1 TYR 59 H 0.18 0.23 -0.51 -0.55 8.29 7.64 2b9mM1 TYR 59 HA 0.03 0.09 0.68 -0.75 4.56 4.60 2b9mM1 TYR 59 HB2 0.03 0.02 0.08 -0.04 3.06 3.14 2b9mM1 TYR 59 HB3 0.03 0.06 0.23 -0.04 2.98 3.26 2b9mM1 TYR 59 HD2 0.04 0.01 0.03 -0.04 7.15 7.19 2b9mM1 TYR 59 HE2 0.07 -0.06 0.04 -0.04 6.85 6.86 2b9mM1 VAL 60 H 0.09 0.61 0.10 -0.55 8.24 8.49 2b9mM1 VAL 60 HA -0.35 0.01 0.23 -0.75 4.13 3.26 2b9mM1 VAL 60 HB 0.03 0.05 0.08 -0.04 2.12 2.24 2b9mM1 VAL 60 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.77 2b9mM1 VAL 60 HG23 0.17 0.03 0.05 -0.04 0.95 1.16 2b9mM1 GLU 61 H 0.00 0.37 -0.13 -0.55 8.60 8.29 2b9mM1 GLU 61 HA 0.02 0.01 0.37 -0.75 4.29 3.94 2b9mM1 GLU 61 HB2 0.01 0.14 0.11 -0.04 2.09 2.31 2b9mM1 GLU 61 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 2b9mM1 GLU 61 HG2 0.02 -0.04 0.07 -0.04 2.34 2.36 2b9mM1 GLU 61 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 2b9mM1 ASN 62 H -0.03 0.21 -0.30 -0.55 8.53 7.86 2b9mM1 ASN 62 HA -0.01 0.14 0.66 -0.75 4.76 4.79 2b9mM1 ASN 62 HB2 -0.01 -0.05 0.05 -0.04 2.88 2.83 2b9mM1 ASN 62 HB3 -0.02 0.09 0.06 -0.04 2.79 2.88 2b9mM1 ASN 62 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 2b9mM1 ASN 62 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2b9mM1 THR 63 H -0.14 0.40 -0.01 -0.55 8.28 7.98 2b9mM1 THR 63 HA -0.16 0.03 0.48 -0.75 4.39 4.00 2b9mM1 THR 63 HB -0.35 0.09 0.11 -0.04 4.32 4.13 2b9mM1 THR 63 HG23 -0.44 -0.02 -0.16 -0.04 1.22 0.55 2b9mM1 TRP 64 H 0.06 0.38 -0.36 -0.55 7.97 7.51 2b9mM1 TRP 64 HA -0.05 0.11 0.66 -0.75 4.62 4.58 2b9mM1 TRP 64 HB2 -0.11 -0.04 -0.20 -0.04 3.23 2.83 2b9mM1 TRP 64 HB3 -0.05 0.01 -0.14 -0.04 3.23 3.01 2b9mM1 TRP 64 HD1 -0.02 -0.18 0.16 -0.04 7.22 7.14 2b9mM1 TRP 64 HE1 -0.01 -0.04 0.05 -0.04 10.20 10.16 2b9mM1 TRP 64 HE3 -0.09 -0.00 -0.14 -0.04 7.59 7.31 2b9mM1 TRP 64 HZ2 -0.01 -0.04 0.01 -0.04 7.44 7.37 2b9mM1 TRP 64 HZ3 0.03 -0.07 -0.08 -0.04 7.13 6.97 2b9mM1 TRP 64 HH2 0.01 -0.01 0.06 -0.04 7.19 7.21 2b9mM1 LYS 65 H 0.61 0.16 0.10 -0.55 8.42 8.74 2b9mM1 LYS 65 HA 0.11 0.20 0.92 -0.75 4.32 4.79 2b9mM1 LYS 65 HB2 0.12 -0.02 -0.01 -0.04 1.87 1.92 2b9mM1 LYS 65 HB3 0.14 -0.04 0.07 -0.04 1.79 1.92 2b9mM1 LYS 65 HG2 0.06 -0.05 -0.05 -0.04 1.46 1.38 2b9mM1 LYS 65 HG3 0.06 0.10 0.04 -0.04 1.46 1.61 2b9mM1 LYS 65 HD2 0.03 0.02 -0.07 -0.04 1.69 1.62 2b9mM1 LYS 65 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 2b9mM1 LYS 65 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2b9mM1 LYS 65 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 2b9mM1 LEU 66 H 0.08 0.24 0.05 -0.55 8.37 8.20 2b9mM1 LEU 66 HA 0.11 0.19 0.95 -0.75 4.35 4.85 2b9mM1 LEU 66 HB2 0.05 -0.03 -0.51 -0.04 1.64 1.11 2b9mM1 LEU 66 HB3 0.04 0.22 0.02 -0.04 1.64 1.88 2b9mM1 LEU 66 HG 0.07 -0.04 -0.43 -0.04 1.64 1.20 2b9mM1 LEU 66 HD13 -0.01 -0.00 -0.23 -0.04 0.93 0.64 2b9mM1 LEU 66 HD23 -0.11 0.00 -0.37 -0.04 0.89 0.37 2b9mM1 GLU 67 HA 0.09 -0.09 0.36 -0.75 4.29 3.89 2b9mM1 GLU 67 HB2 0.08 -0.03 0.22 -0.04 2.09 2.32 2b9mM1 GLU 67 HB3 0.04 -0.03 0.32 -0.04 1.99 2.28 2b9mM1 GLU 67 HG2 0.01 0.02 -0.05 -0.04 2.34 2.27 2b9mM1 GLU 67 HG3 0.05 -0.05 0.10 -0.04 2.34 2.40 2b9mM1 GLY 68 H 0.02 0.25 0.34 -0.55 8.43 8.50 2b9mM1 GLY 68 HA2 -0.01 -0.00 0.39 -0.51 4.01 3.87 2b9mM1 GLY 68 HA3 0.01 0.07 0.45 -0.51 4.01 4.03 2b9mM1 GLU 69 H 0.01 0.44 0.05 -0.55 8.60 8.56 2b9mM1 GLU 69 HA -0.02 0.13 0.91 -0.75 4.29 4.56 2b9mM1 GLU 69 HB2 0.00 0.00 0.01 -0.04 2.09 2.07 2b9mM1 GLU 69 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 2b9mM1 GLU 69 HG2 -0.00 -0.08 0.09 -0.04 2.34 2.30 2b9mM1 GLU 69 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 2b9mM1 LEU 70 H 0.01 0.37 -0.47 -0.55 8.37 7.74 2b9mM1 LEU 70 HA 0.07 0.12 0.48 -0.75 4.35 4.26 2b9mM1 LEU 70 HB2 0.14 -0.51 -0.00 -0.04 1.64 1.23 2b9mM1 LEU 70 HB3 0.21 0.05 -0.04 -0.04 1.64 1.81 2b9mM1 LEU 70 HG 0.17 0.08 0.00 -0.04 1.64 1.86 2b9mM1 LEU 70 HD13 0.22 -0.04 -0.09 -0.04 0.93 0.97 2b9mM1 LEU 70 HD23 0.85 -0.03 -0.11 -0.04 0.89 1.57 2b9mM1 ARG 71 H -0.31 0.47 -0.03 -0.55 8.46 8.04 2b9mM1 ARG 71 HA -0.45 0.07 0.51 -0.75 4.34 3.71 2b9mM1 ARG 71 HB2 -0.29 0.12 0.04 -0.04 1.90 1.72 2b9mM1 ARG 71 HB3 -0.29 0.01 0.01 -0.04 1.80 1.49 2b9mM1 ARG 71 HG2 -1.33 -0.01 0.04 -0.04 1.67 0.33 2b9mM1 ARG 71 HG3 -1.28 0.01 0.06 -0.04 1.67 0.42 2b9mM1 ARG 71 HD2 -0.20 -0.00 0.04 -0.04 3.22 3.02 2b9mM1 ARG 71 HD3 -0.21 0.03 0.01 -0.04 3.22 3.01 2b9mM1 ALA 72 H -0.10 0.17 -0.46 -0.55 8.40 7.45 2b9mM1 ALA 72 HA -0.06 0.07 0.51 -0.75 4.34 4.11 2b9mM1 ALA 72 HB3 -0.04 0.04 0.09 -0.04 1.41 1.47 2b9mM1 GLU 73 H -0.03 0.39 -0.38 -0.55 8.60 8.03 2b9mM1 GLU 73 HA -0.00 0.04 0.59 -0.75 4.29 4.16 2b9mM1 GLU 73 HB2 0.02 0.08 0.16 -0.04 2.09 2.30 2b9mM1 GLU 73 HB3 0.02 0.21 0.21 -0.04 1.99 2.39 2b9mM1 GLU 73 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 2b9mM1 GLU 73 HG3 0.03 0.00 0.00 -0.04 2.34 2.34 2b9mM1 VAL 74 H -0.04 0.37 -0.20 -0.55 8.24 7.82 2b9mM1 VAL 74 HA -0.00 0.04 0.48 -0.75 4.13 3.89 2b9mM1 VAL 74 HB -0.07 0.15 0.15 -0.04 2.12 2.31 2b9mM1 VAL 74 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.89 2b9mM1 VAL 74 HG23 0.09 0.09 0.06 -0.04 0.95 1.15 2b9mM1 ALA 75 H -0.06 0.37 -0.26 -0.55 8.40 7.91 2b9mM1 ALA 75 HA -0.05 0.06 0.56 -0.75 4.34 4.16 2b9mM1 ALA 75 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2b9mM1 ALA 76 H -0.02 0.41 -0.24 -0.55 8.40 8.00 2b9mM1 ALA 76 HA -0.01 0.09 0.60 -0.75 4.34 4.26 2b9mM1 ALA 76 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2b9mM1 ASN 77 H -0.01 0.27 -0.36 -0.55 8.53 7.88 2b9mM1 ASN 77 HA 0.00 0.16 0.85 -0.75 4.76 5.02 2b9mM1 ASN 77 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 2b9mM1 ASN 77 HB3 0.00 0.18 0.08 -0.04 2.79 3.01 2b9mM1 ASN 77 HD21 -0.00 -0.07 0.06 -0.04 7.03 6.97 2b9mM1 ASN 77 HD22 -0.01 0.11 0.27 -0.04 7.74 8.07 2b9mM1 ILE 78 H -0.03 0.45 -0.03 -0.55 8.25 8.10 2b9mM1 ILE 78 HA -0.02 0.05 0.61 -0.75 4.18 4.07 2b9mM1 ILE 78 HB -0.06 0.08 0.20 -0.04 1.89 2.07 2b9mM1 ILE 78 HG12 -0.17 -0.06 0.07 -0.04 1.49 1.29 2b9mM1 ILE 78 HG13 -0.08 0.06 0.13 -0.04 1.21 1.27 2b9mM1 ILE 78 HG23 -0.07 0.00 -0.12 -0.04 0.93 0.71 2b9mM1 ILE 78 HD13 -0.24 -0.00 0.01 -0.04 0.88 0.61 2b9mM1 LYS 79 H -0.02 0.38 -0.16 -0.55 8.42 8.06 2b9mM1 LYS 79 HA -0.00 0.06 0.46 -0.75 4.32 4.07 2b9mM1 LYS 79 HB2 -0.01 0.19 0.14 -0.04 1.87 2.15 2b9mM1 LYS 79 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.76 2b9mM1 LYS 79 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2b9mM1 LYS 79 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2b9mM1 LYS 79 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2b9mM1 LYS 79 HD3 -0.00 -0.08 0.12 -0.04 1.68 1.68 2b9mM1 LYS 79 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2b9mM1 LYS 79 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2b9mM1 ARG 80 H -0.00 0.05 -0.93 -0.55 8.46 7.03 2b9mM1 ARG 80 HA 0.00 0.12 0.67 -0.75 4.34 4.38 2b9mM1 ARG 80 HB2 0.00 0.05 0.15 -0.04 1.90 2.06 2b9mM1 ARG 80 HB3 0.00 -0.01 0.24 -0.04 1.80 1.99 2b9mM1 ARG 80 HG2 0.01 -0.01 -0.47 -0.04 1.67 1.15 2b9mM1 ARG 80 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 2b9mM1 ARG 80 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2b9mM1 ARG 80 HD3 0.01 -0.02 0.13 -0.04 3.22 3.30 2b9mM1 LEU 81 H 0.01 0.38 -0.10 -0.55 8.37 8.11 2b9mM1 LEU 81 HA 0.02 0.16 0.99 -0.75 4.35 4.76 2b9mM1 LEU 81 HB2 0.03 -0.18 0.16 -0.04 1.64 1.62 2b9mM1 LEU 81 HB3 0.03 0.06 0.00 -0.04 1.64 1.69 2b9mM1 LEU 81 HG 0.05 -0.15 -0.05 -0.04 1.64 1.45 2b9mM1 LEU 81 HD13 0.03 0.08 0.02 -0.04 0.93 1.01 2b9mM1 LEU 81 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 2b9mM1 MET 82 H 0.01 0.41 0.05 -0.55 8.47 8.39 2b9mM1 MET 82 HA 0.02 -0.00 0.65 -0.75 4.52 4.44 2b9mM1 MET 82 HB2 0.03 0.05 0.12 -0.04 2.15 2.30 2b9mM1 MET 82 HB3 0.01 -0.05 0.05 -0.04 2.03 2.00 2b9mM1 MET 82 HG2 0.02 0.12 0.09 -0.04 2.63 2.82 2b9mM1 MET 82 HG3 0.03 0.01 -0.08 -0.04 2.56 2.48 2b9mM1 MET 82 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 2b9mM1 ASP 83 H 0.01 0.07 -0.28 -0.55 8.40 7.65 2b9mM1 ASP 83 HA 0.00 0.19 0.57 -0.75 4.63 4.64 2b9mM1 ASP 83 HB2 0.00 0.07 0.06 -0.04 2.71 2.80 2b9mM1 ASP 83 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 2b9mM1 ILE 84 H 0.01 0.01 -0.25 -0.55 8.25 7.47 2b9mM1 ILE 84 HA 0.01 0.12 0.51 -0.75 4.18 4.06 2b9mM1 ILE 84 HB 0.01 -0.00 -0.03 -0.04 1.89 1.83 2b9mM1 ILE 84 HG12 0.01 0.17 0.23 -0.04 1.49 1.87 2b9mM1 ILE 84 HG13 0.02 -0.26 0.04 -0.04 1.21 0.97 2b9mM1 ILE 84 HG23 0.01 0.01 0.04 -0.04 0.93 0.94 2b9mM1 ILE 84 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 2b9mM1 GLY 85 H 0.01 0.04 -0.14 -0.55 8.43 7.80 2b9mM1 GLY 85 HA2 -0.00 0.08 0.15 -0.51 4.01 3.73 2b9mM1 GLY 85 HA3 0.00 0.21 0.85 -0.51 4.01 4.57 2b9mM1 CYS 86 H 0.02 0.30 0.24 -0.55 8.50 8.52 2b9mM1 CYS 86 HA 0.06 0.28 0.87 -0.75 4.58 5.03 2b9mM1 CYS 86 HB2 0.06 0.03 0.20 -0.04 2.97 3.22 2b9mM1 CYS 86 HB3 0.04 0.06 0.08 -0.04 2.97 3.10 2b9mM1 TYR 87 H 0.18 0.18 0.17 -0.55 8.29 8.28 2b9mM1 TYR 87 HA 0.01 0.14 0.23 -0.75 4.56 4.18 2b9mM1 TYR 87 HB2 0.01 -0.00 0.15 -0.04 3.06 3.18 2b9mM1 TYR 87 HB3 0.00 0.05 0.02 -0.04 2.98 3.01 2b9mM1 TYR 87 HD2 -0.00 0.01 -0.03 -0.04 7.15 7.08 2b9mM1 TYR 87 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.80 2b9mM1 ARG 88 H 0.12 0.05 -0.07 -0.55 8.46 8.01 2b9mM1 ARG 88 HA 0.07 0.25 0.77 -0.75 4.34 4.68 2b9mM1 ARG 88 HB2 0.10 0.04 0.13 -0.04 1.90 2.12 2b9mM1 ARG 88 HB3 0.10 0.02 0.08 -0.04 1.80 1.95 2b9mM1 ARG 88 HG2 0.08 -0.04 -0.02 -0.04 1.67 1.65 2b9mM1 ARG 88 HG3 0.09 0.05 -0.36 -0.04 1.67 1.41 2b9mM1 ARG 88 HD2 0.11 0.01 -0.03 -0.04 3.22 3.27 2b9mM1 ARG 88 HD3 0.07 0.01 -0.04 -0.04 3.22 3.22 2b9mM1 GLY 89 H 0.05 0.15 -0.32 -0.55 8.43 7.76 2b9mM1 GLY 89 HA2 0.08 0.09 0.53 -0.51 4.01 4.20 2b9mM1 GLY 89 HA3 0.04 0.27 0.18 -0.51 4.01 3.98 2b9mM1 LEU 90 H -0.04 0.31 -0.03 -0.55 8.37 8.06 2b9mM1 LEU 90 HA -0.04 0.14 0.52 -0.75 4.35 4.22 2b9mM1 LEU 90 HB2 -0.19 0.04 0.05 -0.04 1.64 1.50 2b9mM1 LEU 90 HB3 -0.13 0.01 -0.01 -0.04 1.64 1.46 2b9mM1 LEU 90 HG -0.06 -0.00 -0.03 -0.04 1.64 1.51 2b9mM1 LEU 90 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.63 2b9mM1 LEU 90 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2b9mM1 ARG 91 H -0.05 0.06 -0.57 -0.55 8.46 7.35 2b9mM1 ARG 91 HA -0.08 0.12 0.49 -0.75 4.34 4.12 2b9mM1 ARG 91 HB2 -0.08 -0.02 0.08 -0.04 1.90 1.83 2b9mM1 ARG 91 HB3 -0.17 0.19 -0.24 -0.04 1.80 1.54 2b9mM1 ARG 91 HG2 -0.09 -0.04 -0.08 -0.04 1.67 1.42 2b9mM1 ARG 91 HG3 0.00 0.04 -0.00 -0.04 1.67 1.66 2b9mM1 ARG 91 HD2 -0.05 0.21 -0.35 -0.04 3.22 2.99 2b9mM1 ARG 91 HD3 -0.06 -0.05 -0.14 -0.04 3.22 2.93 2b9mM1 HIS 92 H 0.03 0.22 -0.09 -0.55 8.41 8.03 2b9mM1 HIS 92 HA 0.00 -0.00 0.70 -0.75 4.63 4.57 2b9mM1 HIS 92 HB2 0.00 0.05 0.14 -0.04 3.26 3.41 2b9mM1 HIS 92 HB3 0.00 0.00 0.07 -0.04 3.20 3.24 2b9mM1 HIS 92 HD2 0.01 0.05 0.05 -0.04 6.97 7.04 2b9mM1 HIS 92 HE1 0.02 -0.07 0.04 -0.04 7.75 7.69 2b9mM1 ARG 93 H 0.04 0.01 -0.56 -0.55 8.46 7.39 2b9mM1 ARG 93 HA 0.03 -0.03 0.35 -0.75 4.34 3.93 2b9mM1 ARG 93 HB2 0.01 0.17 0.27 -0.04 1.90 2.31 2b9mM1 ARG 93 HB3 -0.01 0.06 0.02 -0.04 1.80 1.84 2b9mM1 ARG 93 HG2 0.00 -0.04 -0.04 -0.04 1.67 1.55 2b9mM1 ARG 93 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2b9mM1 ARG 93 HD2 -0.02 -0.08 0.00 -0.04 3.22 3.09 2b9mM1 ARG 93 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.08 2b9mM1 ARG 94 H -0.01 0.11 -0.23 -0.55 8.46 7.78 2b9mM1 ARG 94 HA 0.00 0.14 0.56 -0.75 4.34 4.28 2b9mM1 ARG 94 HB2 -0.02 0.04 0.06 -0.04 1.90 1.93 2b9mM1 ARG 94 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.79 2b9mM1 ARG 94 HG2 -0.02 -0.03 -0.19 -0.04 1.67 1.39 2b9mM1 ARG 94 HG3 -0.02 -0.06 -0.03 -0.04 1.67 1.52 2b9mM1 ARG 94 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.07 2b9mM1 ARG 94 HD3 -0.01 0.11 -0.11 -0.04 3.22 3.18 2b9mM1 GLY 95 HA2 0.05 -0.04 0.23 -0.51 4.01 3.74 2b9mM1 GLY 95 HA3 0.02 0.04 0.61 -0.51 4.01 4.18 2b9mM1 LEU 96 H -0.08 0.57 0.25 -0.55 8.37 8.57 2b9mM1 LEU 96 HA -0.03 0.01 0.43 -0.75 4.35 4.01 2b9mM1 LEU 96 HB2 -0.05 -0.08 -0.04 -0.04 1.64 1.44 2b9mM1 LEU 96 HB3 -0.03 0.04 0.09 -0.04 1.64 1.70 2b9mM1 LEU 96 HG -0.06 0.38 0.11 -0.04 1.64 2.03 2b9mM1 LEU 96 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 2b9mM1 LEU 96 HD23 -0.03 -0.00 -0.38 -0.04 0.89 0.44 2b9mM1 PRO 97 HA -0.07 -0.02 0.31 -0.51 4.44 4.15 2b9mM1 PRO 97 HB2 -0.02 -0.20 0.07 -0.04 2.28 2.10 2b9mM1 PRO 97 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 2b9mM1 PRO 97 HG2 -0.02 0.08 0.05 -0.04 2.03 2.10 2b9mM1 PRO 97 HG3 -0.01 -0.05 0.12 -0.04 2.03 2.05 2b9mM1 PRO 97 HD2 -0.03 0.22 0.20 -0.04 3.68 4.03 2b9mM1 PRO 97 HD3 -0.02 0.15 0.20 -0.04 3.65 3.93 2b9mM1 VAL 98 H -0.15 0.09 0.19 -0.55 8.24 7.82 2b9mM1 VAL 98 HA -0.13 0.18 0.36 -0.75 4.13 3.79 2b9mM1 VAL 98 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 2b9mM1 VAL 98 HG13 0.10 -0.00 0.05 -0.04 0.97 1.08 2b9mM1 VAL 98 HG23 -2.03 0.01 0.04 -0.04 0.95 -1.07 2b9mM1 ARG 99 H -0.00 -0.01 -0.04 -0.55 8.46 7.85 2b9mM1 ARG 99 HA 0.02 0.19 0.60 -0.75 4.34 4.40 2b9mM1 ARG 99 HB2 0.02 -0.08 0.04 -0.04 1.90 1.84 2b9mM1 ARG 99 HB3 0.01 0.06 0.00 -0.04 1.80 1.83 2b9mM1 ARG 99 HG2 0.03 0.06 0.03 -0.04 1.67 1.74 2b9mM1 ARG 99 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 2b9mM1 ARG 99 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2b9mM1 ARG 99 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2b9mM1 GLY 100 H -0.00 0.02 -0.47 -0.55 8.43 7.44 2b9mM1 GLY 100 HA2 0.02 0.09 0.11 -0.51 4.01 3.71 2b9mM1 GLY 100 HA3 0.02 0.14 0.29 -0.51 4.01 3.95 2b9mM1 GLN 101 H 0.00 -0.07 -0.05 -0.55 8.47 7.81 2b9mM1 GLN 101 HA 0.00 0.18 0.55 -0.75 4.36 4.34 2b9mM1 GLN 101 HB2 0.00 -0.12 0.18 -0.04 2.15 2.16 2b9mM1 GLN 101 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 2b9mM1 GLN 101 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 2b9mM1 GLN 101 HG3 0.00 0.08 -0.03 -0.04 2.39 2.41 2b9mM1 GLN 101 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2b9mM1 GLN 101 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2b9mM1 ARG 102 H 0.00 -0.03 0.05 -0.55 8.46 7.93 2b9mM1 ARG 102 HA 0.00 0.29 0.95 -0.75 4.34 4.83 2b9mM1 ARG 102 HB2 0.00 0.04 -0.02 -0.04 1.90 1.88 2b9mM1 ARG 102 HB3 0.00 0.09 0.18 -0.04 1.80 2.03 2b9mM1 ARG 102 HG2 0.00 0.07 0.07 -0.04 1.67 1.77 2b9mM1 ARG 102 HG3 0.00 -0.37 -0.06 -0.04 1.67 1.19 2b9mM1 ARG 102 HD2 0.00 -0.05 0.02 -0.04 3.22 3.16 2b9mM1 ARG 102 HD3 0.00 0.12 0.12 -0.04 3.22 3.42 2b9mM1 THR 103 H -0.00 0.14 0.02 -0.55 8.28 7.89 2b9mM1 THR 103 HA -0.00 -0.00 0.26 -0.75 4.39 3.89 2b9mM1 THR 103 HB -0.01 0.04 0.09 -0.04 4.32 4.41 2b9mM1 THR 103 HG23 -0.00 -0.03 -0.31 -0.04 1.22 0.84 2b9mM1 ARG 104 H 0.00 0.13 -0.54 -0.55 8.46 7.49 2b9mM1 ARG 104 HA 0.00 0.13 0.62 -0.75 4.34 4.34 2b9mM1 ARG 104 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 2b9mM1 ARG 104 HB3 0.00 -0.12 0.10 -0.04 1.80 1.75 2b9mM1 ARG 104 HG2 0.00 -0.02 -0.21 -0.04 1.67 1.40 2b9mM1 ARG 104 HG3 0.00 0.03 0.00 -0.04 1.67 1.66 2b9mM1 ARG 104 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 2b9mM1 ARG 104 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2b9mM1 THR 105 H 0.00 0.15 0.03 -0.55 8.28 7.91 2b9mM1 THR 105 HA 0.00 0.22 0.54 -0.75 4.39 4.40 2b9mM1 THR 105 HB 0.00 -0.09 0.10 -0.04 4.32 4.29 2b9mM1 THR 105 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 2b9mM1 ASN 106 H 0.00 0.17 0.09 -0.55 8.53 8.24 2b9mM1 ASN 106 HA 0.00 -0.00 0.37 -0.75 4.76 4.38 2b9mM1 ASN 106 HB2 0.00 0.07 -0.27 -0.04 2.88 2.64 2b9mM1 ASN 106 HB3 0.00 0.01 0.24 -0.04 2.79 3.01 2b9mM1 ASN 106 HD21 0.00 0.03 -0.01 -0.04 7.03 7.02 2b9mM1 ASN 106 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2b9mM1 ALA 107 H 0.00 0.16 -0.12 -0.55 8.40 7.89 2b9mM1 ALA 107 HA 0.00 0.12 0.56 -0.75 4.34 4.27 2b9mM1 ALA 107 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2b9mM1 ARG 108 H 0.00 0.19 -0.00 -0.55 8.46 8.10 2b9mM1 ARG 108 HA 0.01 0.19 0.63 -0.75 4.34 4.41 2b9mM1 ARG 108 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 2b9mM1 ARG 108 HB3 0.00 0.19 0.16 -0.04 1.80 2.12 2b9mM1 ARG 108 HG2 0.00 -0.22 0.01 -0.04 1.67 1.42 2b9mM1 ARG 108 HG3 0.00 0.08 0.00 -0.04 1.67 1.71 2b9mM1 ARG 108 HD2 0.00 0.05 -0.25 -0.04 3.22 2.99 2b9mM1 ARG 108 HD3 0.00 -0.04 -0.14 -0.04 3.22 3.00 2b9mM1 THR 109 H 0.01 0.04 -0.30 -0.55 8.28 7.48 2b9mM1 THR 109 HA 0.01 0.26 0.81 -0.75 4.39 4.72 2b9mM1 THR 109 HB 0.01 -0.05 0.00 -0.04 4.32 4.25 2b9mM1 THR 109 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2b9mM1 ARG 110 H 0.01 0.01 -0.14 -0.55 8.46 7.79 2b9mM1 ARG 110 HA 0.04 0.22 0.78 -0.75 4.34 4.62 2b9mM1 ARG 110 HB2 0.03 -0.08 -0.06 -0.04 1.90 1.75 2b9mM1 ARG 110 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 2b9mM1 ARG 110 HG2 -0.01 -0.07 -0.41 -0.04 1.67 1.15 2b9mM1 ARG 110 HG3 0.03 0.17 -0.62 -0.04 1.67 1.21 2b9mM1 ARG 110 HD2 0.15 0.11 -0.09 -0.04 3.22 3.35 2b9mM1 ARG 110 HD3 0.12 0.00 -0.03 -0.04 3.22 3.27 2b9mM1 LYS 111 H 0.01 0.03 0.04 -0.55 8.42 7.95 2b9mM1 LYS 111 HA 0.01 0.16 0.34 -0.75 4.32 4.08 2b9mM1 LYS 111 HB2 0.01 -0.14 0.06 -0.04 1.87 1.76 2b9mM1 LYS 111 HB3 0.01 0.08 -0.03 -0.04 1.79 1.81 2b9mM1 LYS 111 HG2 0.00 0.24 0.08 -0.04 1.46 1.74 2b9mM1 LYS 111 HG3 0.00 -0.12 0.04 -0.04 1.46 1.34 2b9mM1 LYS 111 HD2 0.00 -0.13 -0.02 -0.04 1.69 1.50 2b9mM1 LYS 111 HD3 -0.00 0.02 0.01 -0.04 1.68 1.68 2b9mM1 LYS 111 HE2 -0.01 0.15 0.08 -0.04 2.99 3.17 2b9mM1 LYS 111 HE3 -0.01 -0.08 0.08 -0.04 2.99 2.94 2b9mM1 GLY 112 H 0.01 0.00 -0.29 -0.55 8.43 7.60 2b9mM1 GLY 112 HA2 0.01 -0.02 0.13 -0.51 4.01 3.63 2b9mM1 GLY 112 HA3 0.01 0.22 0.69 -0.51 4.01 4.42 2b9mM1 PRO 113 HA 0.00 0.01 0.54 -0.51 4.44 4.49 2b9mM1 PRO 113 HB2 0.00 0.09 -0.01 -0.04 2.28 2.32 2b9mM1 PRO 113 HB3 0.00 -0.03 0.10 -0.04 2.02 2.06 2b9mM1 PRO 113 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 2b9mM1 PRO 113 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2b9mM1 PRO 113 HD2 0.01 0.39 0.25 -0.04 3.68 4.29 2b9mM1 PRO 113 HD3 0.01 0.07 0.21 -0.04 3.65 3.89 2b9mM1 ARG 114 H 0.00 0.05 0.16 -0.55 8.46 8.13 2b9mM1 ARG 114 HA 0.00 0.10 0.49 -0.75 4.34 4.18 2b9mM1 ARG 114 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 2b9mM1 ARG 114 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.69 2b9mM1 ARG 114 HG2 0.00 -0.01 0.01 -0.04 1.67 1.64 2b9mM1 ARG 114 HG3 0.00 0.05 0.03 -0.04 1.67 1.71 2b9mM1 ARG 114 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 2b9mM1 ARG 114 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 2b9mM1 LYS 115 H 0.00 0.16 0.06 -0.55 8.42 8.09 2b9mM1 LYS 115 HA 0.00 0.17 0.93 -0.75 4.32 4.66 2b9mM1 LYS 115 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 2b9mM1 LYS 115 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 2b9mM1 LYS 115 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 2b9mM1 LYS 115 HG3 0.00 0.07 -0.40 -0.04 1.46 1.10 2b9mM1 LYS 115 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2b9mM1 LYS 115 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2b9mM1 LYS 115 HE2 0.00 0.04 -0.06 -0.04 2.99 2.92 2b9mM1 LYS 115 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 2b9mM1 THR 116 H 0.00 0.15 0.04 -0.55 8.28 7.93 2b9mM1 THR 116 HA 0.00 0.03 0.57 -0.75 4.39 4.24 2b9mM1 THR 116 HB 0.00 0.06 -0.00 -0.04 4.32 4.34 2b9mM1 THR 116 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2b9mM1 VAL 117 H -0.00 0.05 0.06 -0.55 8.24 7.81 2b9mM1 VAL 117 HA -0.00 0.24 0.91 -0.75 4.13 4.53 2b9mM1 VAL 117 HB -0.00 -0.21 0.19 -0.04 2.12 2.06 2b9mM1 VAL 117 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 2b9mM1 VAL 117 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.85 2b9mM1 ALA 118 H -0.00 0.06 0.04 -0.55 8.40 7.95 2b9mM1 ALA 118 HA -0.00 0.21 0.88 -0.75 4.34 4.67 2b9mM1 ALA 118 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2b9mM1 GLY 119 H -0.00 0.09 0.11 -0.55 8.43 8.08 2b9mM1 GLY 119 HA2 -0.00 -0.04 0.39 -0.51 4.01 3.85 2b9mM1 GLY 119 HA3 -0.00 0.26 0.88 -0.51 4.01 4.64 2b9mM1 LYS 120 H 0.00 0.10 0.15 -0.55 8.42 8.12 2b9mM1 LYS 120 HA -0.00 0.08 0.59 -0.75 4.32 4.24 2b9mM1 LYS 120 HB2 0.00 -0.02 0.12 -0.04 1.87 1.92 2b9mM1 LYS 120 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 2b9mM1 LYS 120 HG2 0.00 0.06 0.13 -0.04 1.46 1.61 2b9mM1 LYS 120 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 2b9mM1 LYS 120 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2b9mM1 LYS 120 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2b9mM1 LYS 120 HE2 0.00 0.15 0.04 -0.04 2.99 3.15 2b9mM1 LYS 120 HE3 0.00 -0.03 0.03 -0.04 2.99 2.94 2b9mM1 LYS 121 H 0.00 0.12 0.19 -0.55 8.42 8.17 2b9mM1 LYS 121 HA 0.00 0.21 0.89 -0.75 4.32 4.66 2b9mM1 LYS 121 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 2b9mM1 LYS 121 HB3 0.00 0.02 0.01 -0.04 1.79 1.77 2b9mM1 LYS 121 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 2b9mM1 LYS 121 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 2b9mM1 LYS 121 HD2 -0.00 0.03 -0.30 -0.04 1.69 1.38 2b9mM1 LYS 121 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 2b9mM1 LYS 121 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2b9mM1 LYS 121 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 2b9mM1 LYS 122 H 0.00 0.17 0.11 -0.55 8.42 8.14 2b9mM1 LYS 122 HA 0.00 0.01 0.32 -0.75 4.32 3.90 2b9mM1 LYS 122 HB2 0.00 -0.04 -0.49 -0.04 1.87 1.30 2b9mM1 LYS 122 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 2b9mM1 LYS 122 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 2b9mM1 LYS 122 HG3 0.00 0.00 0.09 -0.04 1.46 1.51 2b9mM1 LYS 122 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2b9mM1 LYS 122 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 2b9mM1 LYS 122 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2b9mM1 LYS 122 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2b9mM1 ALA 123 H 0.00 0.15 -0.81 -0.55 8.40 7.19 2b9mM1 ALA 123 HA 0.00 0.18 0.79 -0.75 4.34 4.56 2b9mM1 ALA 123 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 2b9mM1 PRO 124 HA 0.00 -0.03 0.44 -0.51 4.44 4.34 2b9mM1 PRO 124 HB2 0.00 0.04 0.08 -0.04 2.28 2.35 2b9mM1 PRO 124 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2b9mM1 PRO 124 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2b9mM1 PRO 124 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2b9mM1 PRO 124 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 2b9mM1 PRO 124 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 2b9mM1 ARG 125 H 0.00 0.08 0.20 -0.55 8.46 8.18 2b9mM1 ARG 125 HA 0.00 0.23 0.85 -0.75 4.34 4.66 2b9mM1 ARG 125 HB2 0.00 -0.00 0.14 -0.04 1.90 2.00 2b9mM1 ARG 125 HB3 0.00 0.10 -0.01 -0.04 1.80 1.85 2b9mM1 ARG 125 HG2 0.00 0.02 0.05 -0.04 1.67 1.70 2b9mM1 ARG 125 HG3 0.00 -0.03 -0.11 -0.04 1.67 1.49 2b9mM1 ARG 125 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 2b9mM1 ARG 125 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 2b9mM1 LYS 126 H 0.00 -0.01 -0.06 -0.55 8.42 7.80 2b9mM1 LYS 126 HA 0.00 0.26 0.63 -0.75 4.32 4.46 2b9mM1 LYS 126 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.79 2b9mM1 LYS 126 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 2b9mM1 LYS 126 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2b9mM1 LYS 126 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 2b9mM1 LYS 126 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2b9mM1 LYS 126 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2b9mM1 LYS 126 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2b9mM1 LYS 126 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91