============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 10.384 0.416 6.229 -99.200 -91.000 TRP 32 1.040 12.853 7.556 11.139 -99.200 -91.000 TRP6 32 1.020 14.713 7.847 9.660 -99.200 -91.000 HIS 43 0.900 1.052 -4.760 22.113 -99.200 -91.000 PHE 45 1.000 7.292 -4.408 15.080 -99.200 -91.000 HIS 46 0.900 3.354 -10.913 12.934 -99.200 -91.000 HIS 48 0.900 -0.558 -9.460 6.115 -99.200 -91.000 PHE 50 1.000 4.373 -12.517 -3.333 -99.200 -91.000 HIS 63 0.900 3.781 -13.335 9.091 -99.200 -91.000 PHE 64 1.000 7.986 -12.966 -0.674 -99.200 -91.000 HIS 71 0.900 6.434 -14.250 12.578 -99.200 -91.000 HIS 80 0.900 7.902 -15.927 7.501 -99.200 -91.000 HIS 110 0.900 14.100 -11.094 -5.812 -99.200 -91.000 HIS 120 0.900 -0.687 -9.728 14.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2af2A22 ALA 1 HA 0.02 -0.06 0.21 -0.75 4.34 3.75 2af2A22 ALA 1 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44 2af2A22 THR 2 H 0.05 0.06 0.08 -0.55 8.28 7.92 2af2A22 THR 2 HA 0.03 0.28 0.36 -0.75 4.39 4.31 2af2A22 THR 2 HB 0.07 -0.20 0.14 -0.04 4.32 4.29 2af2A22 THR 2 HG23 0.05 0.04 -0.11 -0.04 1.22 1.15 2af2A22 LYS 3 H 0.02 0.56 0.41 -0.55 8.42 8.86 2af2A22 LYS 3 HA -0.03 0.25 0.49 -0.75 4.32 4.28 2af2A22 LYS 3 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 2af2A22 LYS 3 HB3 0.08 0.14 -0.01 -0.04 1.79 1.95 2af2A22 LYS 3 HG2 0.06 0.03 -0.14 -0.04 1.46 1.37 2af2A22 LYS 3 HG3 0.03 -0.07 -0.07 -0.04 1.46 1.32 2af2A22 LYS 3 HD2 0.03 -0.02 -0.19 -0.04 1.69 1.47 2af2A22 LYS 3 HD3 0.02 -0.02 -0.28 -0.04 1.68 1.36 2af2A22 LYS 3 HE2 0.05 0.01 -0.12 -0.04 2.99 2.89 2af2A22 LYS 3 HE3 0.06 0.02 -0.09 -0.04 2.99 2.93 2af2A22 ALA 4 H 0.00 0.62 0.37 -0.55 8.40 8.84 2af2A22 ALA 4 HA 0.00 0.04 0.74 -0.75 4.34 4.37 2af2A22 ALA 4 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 2af2A22 VAL 5 H 0.03 0.70 0.31 -0.55 8.24 8.73 2af2A22 VAL 5 HA 0.14 0.17 1.00 -0.75 4.13 4.68 2af2A22 VAL 5 HB 0.03 -0.00 -0.10 -0.04 2.12 2.00 2af2A22 VAL 5 HG13 0.01 0.01 -0.16 -0.04 0.97 0.80 2af2A22 VAL 5 HG23 -0.00 -0.03 -0.27 -0.04 0.95 0.61 2af2A22 ALA 6 H 0.06 0.72 0.34 -0.55 8.40 8.97 2af2A22 ALA 6 HA 0.04 0.14 0.61 -0.75 4.34 4.37 2af2A22 ALA 6 HB3 0.09 -0.00 -0.11 -0.04 1.41 1.34 2af2A22 VAL 7 H 0.01 0.21 0.05 -0.55 8.24 7.97 2af2A22 VAL 7 HA 0.01 0.20 0.98 -0.75 4.13 4.57 2af2A22 VAL 7 HB 0.01 0.05 0.09 -0.04 2.12 2.23 2af2A22 VAL 7 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2af2A22 VAL 7 HG23 0.01 -0.00 0.11 -0.04 0.95 1.03 2af2A22 LEU 8 H 0.01 0.75 0.25 -0.55 8.37 8.83 2af2A22 LEU 8 HA -0.00 0.15 0.28 -0.75 4.35 4.02 2af2A22 LEU 8 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 2af2A22 LEU 8 HB3 0.00 -0.02 -0.33 -0.04 1.64 1.26 2af2A22 LEU 8 HG 0.01 -0.04 -0.41 -0.04 1.64 1.17 2af2A22 LEU 8 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.60 2af2A22 LEU 8 HD23 0.04 -0.01 -0.32 -0.04 0.89 0.56 2af2A22 LYS 9 H -0.01 0.63 0.39 -0.55 8.42 8.87 2af2A22 LYS 9 HA -0.01 0.19 0.60 -0.75 4.32 4.34 2af2A22 LYS 9 HB2 -0.01 0.01 -0.18 -0.04 1.87 1.65 2af2A22 LYS 9 HB3 -0.01 0.01 0.10 -0.04 1.79 1.84 2af2A22 LYS 9 HG2 -0.01 0.04 -0.06 -0.04 1.46 1.39 2af2A22 LYS 9 HG3 -0.01 0.12 0.19 -0.04 1.46 1.72 2af2A22 LYS 9 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 2af2A22 LYS 9 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.61 2af2A22 LYS 9 HE2 -0.01 -0.09 0.04 -0.04 2.99 2.90 2af2A22 LYS 9 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 2af2A22 GLY 10 H -0.02 0.31 0.04 -0.55 8.43 8.21 2af2A22 GLY 10 HA2 -0.02 0.05 0.63 -0.51 4.01 4.15 2af2A22 GLY 10 HA3 -0.02 0.28 0.61 -0.51 4.01 4.37 2af2A22 ASP 11 H -0.02 0.40 0.27 -0.55 8.40 8.51 2af2A22 ASP 11 HA -0.01 0.10 0.35 -0.75 4.63 4.32 2af2A22 ASP 11 HB2 -0.01 0.00 -0.05 -0.04 2.71 2.61 2af2A22 ASP 11 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 2af2A22 GLY 12 H -0.01 0.15 0.21 -0.55 8.43 8.23 2af2A22 GLY 12 HA2 -0.01 0.02 0.37 -0.51 4.01 3.89 2af2A22 GLY 12 HA3 -0.01 0.19 0.80 -0.51 4.01 4.48 2af2A22 PRO 13 HA -0.01 0.07 0.22 -0.51 4.44 4.22 2af2A22 PRO 13 HB2 -0.01 0.04 0.19 -0.04 2.28 2.46 2af2A22 PRO 13 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.06 2af2A22 PRO 13 HG2 -0.01 0.09 0.06 -0.04 2.03 2.13 2af2A22 PRO 13 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 2af2A22 PRO 13 HD2 -0.01 0.16 0.21 -0.04 3.68 4.01 2af2A22 PRO 13 HD3 -0.01 0.07 0.21 -0.04 3.65 3.88 2af2A22 VAL 14 H -0.01 0.57 -0.40 -0.55 8.24 7.84 2af2A22 VAL 14 HA -0.03 0.31 0.96 -0.75 4.13 4.62 2af2A22 VAL 14 HB -0.03 -0.07 0.00 -0.04 2.12 1.99 2af2A22 VAL 14 HG13 -0.04 -0.03 -0.39 -0.04 0.97 0.47 2af2A22 VAL 14 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 2af2A22 GLN 15 H -0.02 0.69 0.29 -0.55 8.47 8.88 2af2A22 GLN 15 HA -0.01 0.30 0.68 -0.75 4.36 4.58 2af2A22 GLN 15 HB2 -0.00 -0.07 -0.06 -0.04 2.15 1.98 2af2A22 GLN 15 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 2af2A22 GLN 15 HG2 -0.00 -0.04 -0.06 -0.04 2.40 2.26 2af2A22 GLN 15 HG3 -0.01 0.20 -0.16 -0.04 2.39 2.37 2af2A22 GLN 15 HE21 -0.00 -0.03 -0.13 -0.04 6.97 6.76 2af2A22 GLN 15 HE22 -0.00 -0.01 -0.10 -0.04 7.69 7.54 2af2A22 GLY 16 H 0.00 0.48 0.17 -0.55 8.43 8.54 2af2A22 GLY 16 HA2 0.01 0.17 0.71 -0.51 4.01 4.39 2af2A22 GLY 16 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 2af2A22 ILE 17 H 0.02 0.65 0.36 -0.55 8.25 8.73 2af2A22 ILE 17 HA 0.00 0.20 1.09 -0.75 4.18 4.72 2af2A22 ILE 17 HB 0.03 0.02 0.11 -0.04 1.89 2.00 2af2A22 ILE 17 HG12 0.01 0.07 -0.04 -0.04 1.49 1.49 2af2A22 ILE 17 HG13 0.05 -0.00 -0.02 -0.04 1.21 1.20 2af2A22 ILE 17 HG23 0.04 -0.04 0.18 -0.04 0.93 1.06 2af2A22 ILE 17 HD13 0.09 -0.02 -0.18 -0.04 0.88 0.73 2af2A22 ILE 18 H -0.04 0.68 0.33 -0.55 8.25 8.67 2af2A22 ILE 18 HA -0.21 0.17 0.72 -0.75 4.18 4.11 2af2A22 ILE 18 HB -0.08 -0.04 0.10 -0.04 1.89 1.83 2af2A22 ILE 18 HG12 -0.02 -0.03 -0.53 -0.04 1.49 0.86 2af2A22 ILE 18 HG13 -0.04 -0.01 -0.20 -0.04 1.21 0.91 2af2A22 ILE 18 HG23 -0.70 -0.01 -0.19 -0.04 0.93 -0.01 2af2A22 ILE 18 HD13 -0.04 0.02 -0.21 -0.04 0.88 0.61 2af2A22 ASN 19 H -0.49 0.77 0.36 -0.55 8.53 8.62 2af2A22 ASN 19 HA -0.28 0.16 0.95 -0.75 4.76 4.83 2af2A22 ASN 19 HB2 -1.14 0.02 0.13 -0.04 2.88 1.85 2af2A22 ASN 19 HB3 -0.71 0.03 -0.03 -0.04 2.79 2.03 2af2A22 ASN 19 HD21 -0.09 0.11 -0.43 -0.04 7.03 6.57 2af2A22 ASN 19 HD22 0.03 -0.01 -0.12 -0.04 7.74 7.59 2af2A22 PHE 20 H -0.12 0.74 0.31 -0.55 8.34 8.72 2af2A22 PHE 20 HA -0.38 0.25 0.87 -0.75 4.62 4.60 2af2A22 PHE 20 HB2 -0.17 -0.05 0.08 -0.04 3.15 2.97 2af2A22 PHE 20 HB3 -0.16 -0.04 -0.13 -0.04 3.06 2.69 2af2A22 PHE 20 HD2 -0.14 0.06 -0.30 -0.04 7.28 6.86 2af2A22 PHE 20 HE2 -0.11 0.01 -0.23 -0.04 7.38 7.01 2af2A22 PHE 20 HZ -0.12 0.02 -0.20 -0.04 7.32 6.99 2af2A22 GLU 21 H -0.46 0.70 0.29 -0.55 8.60 8.58 2af2A22 GLU 21 HA -0.06 0.24 0.66 -0.75 4.29 4.37 2af2A22 GLU 21 HB2 -0.15 0.05 0.14 -0.04 2.09 2.08 2af2A22 GLU 21 HB3 -0.05 0.03 0.27 -0.04 1.99 2.21 2af2A22 GLU 21 HG2 0.21 0.06 0.07 -0.04 2.34 2.63 2af2A22 GLU 21 HG3 0.44 -0.02 0.04 -0.04 2.34 2.76 2af2A22 GLN 22 H 0.01 0.26 0.10 -0.55 8.47 8.29 2af2A22 GLN 22 HA 0.02 0.17 0.73 -0.75 4.36 4.53 2af2A22 GLN 22 HB2 0.01 0.03 -0.28 -0.04 2.15 1.87 2af2A22 GLN 22 HB3 -0.01 0.02 -0.10 -0.04 2.02 1.89 2af2A22 GLN 22 HG2 -0.02 -0.20 -0.08 -0.04 2.40 2.06 2af2A22 GLN 22 HG3 -0.01 0.19 -0.25 -0.04 2.39 2.28 2af2A22 GLN 22 HE21 -0.01 0.37 -0.58 -0.04 6.97 6.71 2af2A22 GLN 22 HE22 0.00 -0.21 -0.23 -0.04 7.69 7.21 2af2A22 LYS 23 H 0.02 0.15 0.07 -0.55 8.42 8.10 2af2A22 LYS 23 HA 0.02 0.17 0.53 -0.75 4.32 4.29 2af2A22 LYS 23 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 2af2A22 LYS 23 HB3 0.03 0.02 0.00 -0.04 1.79 1.81 2af2A22 LYS 23 HG2 0.02 -0.09 0.01 -0.04 1.46 1.35 2af2A22 LYS 23 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 2af2A22 LYS 23 HD2 0.02 -0.05 0.05 -0.04 1.69 1.67 2af2A22 LYS 23 HD3 0.03 0.04 0.05 -0.04 1.68 1.75 2af2A22 LYS 23 HE2 0.04 0.00 -0.01 -0.04 2.99 2.99 2af2A22 LYS 23 HE3 0.04 -0.16 -0.08 -0.04 2.99 2.75 2af2A22 GLU 24 H 0.00 -0.02 -0.02 -0.55 8.60 8.02 2af2A22 GLU 24 HA -0.00 0.24 0.38 -0.75 4.29 4.16 2af2A22 GLU 24 HB2 -0.00 -0.09 0.21 -0.04 2.09 2.16 2af2A22 GLU 24 HB3 0.00 0.23 0.09 -0.04 1.99 2.27 2af2A22 GLU 24 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 2af2A22 GLU 24 HG3 0.01 0.05 -0.18 -0.04 2.34 2.17 2af2A22 SER 25 H -0.01 0.10 0.15 -0.55 8.46 8.15 2af2A22 SER 25 HA -0.03 0.16 0.69 -0.75 4.49 4.56 2af2A22 SER 25 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.91 2af2A22 SER 25 HB3 -0.03 0.07 -0.07 -0.04 3.93 3.87 2af2A22 ASN 26 H -0.01 -0.16 0.10 -0.55 8.53 7.91 2af2A22 ASN 26 HA -0.01 0.19 0.69 -0.75 4.76 4.87 2af2A22 ASN 26 HB2 -0.01 -0.07 0.02 -0.04 2.88 2.78 2af2A22 ASN 26 HB3 -0.00 0.07 0.01 -0.04 2.79 2.82 2af2A22 ASN 26 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 2af2A22 ASN 26 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.72 2af2A22 GLY 27 H -0.00 -0.27 0.03 -0.55 8.43 7.64 2af2A22 GLY 27 HA2 0.01 0.15 0.50 -0.51 4.01 4.16 2af2A22 GLY 27 HA3 0.01 -0.04 0.31 -0.51 4.01 3.77 2af2A22 PRO 28 HA 0.01 0.18 0.59 -0.51 4.44 4.71 2af2A22 PRO 28 HB2 0.02 0.02 -0.21 -0.04 2.28 2.07 2af2A22 PRO 28 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 2af2A22 PRO 28 HG2 0.03 0.02 0.08 -0.04 2.03 2.11 2af2A22 PRO 28 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2af2A22 PRO 28 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 2af2A22 PRO 28 HD3 0.01 0.14 0.21 -0.04 3.65 3.98 2af2A22 VAL 29 H 0.03 0.52 0.39 -0.55 8.24 8.63 2af2A22 VAL 29 HA 0.03 0.19 0.73 -0.75 4.13 4.32 2af2A22 VAL 29 HB 0.06 -0.05 0.02 -0.04 2.12 2.11 2af2A22 VAL 29 HG13 0.11 0.00 -0.38 -0.04 0.97 0.66 2af2A22 VAL 29 HG23 0.00 0.01 -0.10 -0.04 0.95 0.83 2af2A22 LYS 30 H 0.03 0.66 0.39 -0.55 8.42 8.95 2af2A22 LYS 30 HA 0.05 0.12 1.01 -0.75 4.32 4.75 2af2A22 LYS 30 HB2 0.11 -0.02 0.14 -0.04 1.87 2.06 2af2A22 LYS 30 HB3 0.16 -0.04 0.24 -0.04 1.79 2.11 2af2A22 LYS 30 HG2 0.36 0.04 -0.14 -0.04 1.46 1.67 2af2A22 LYS 30 HG3 0.16 0.01 0.00 -0.04 1.46 1.59 2af2A22 LYS 30 HD2 0.45 -0.02 -0.01 -0.04 1.69 2.07 2af2A22 LYS 30 HD3 0.26 -0.00 -0.05 -0.04 1.68 1.85 2af2A22 LYS 30 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.03 2af2A22 LYS 30 HE3 0.10 0.00 -0.03 -0.04 2.99 3.02 2af2A22 VAL 31 H -0.00 0.85 0.41 -0.55 8.24 8.95 2af2A22 VAL 31 HA -0.51 0.31 1.04 -0.75 4.13 4.21 2af2A22 VAL 31 HB -0.12 -0.10 0.03 -0.04 2.12 1.88 2af2A22 VAL 31 HG13 -0.66 0.00 -0.17 -0.04 0.97 0.10 2af2A22 VAL 31 HG23 0.01 0.01 -0.22 -0.04 0.95 0.70 2af2A22 TRP 32 H -0.68 0.62 0.37 -0.55 7.97 7.73 2af2A22 TRP 32 HA -0.06 0.31 0.72 -0.75 4.62 4.83 2af2A22 TRP 32 HB2 -0.04 0.00 0.21 -0.04 3.23 3.37 2af2A22 TRP 32 HB3 -0.04 -0.00 -0.01 -0.04 3.23 3.14 2af2A22 TRP 32 HD1 -0.05 0.01 -0.33 -0.04 7.22 6.81 2af2A22 TRP 32 HE1 -0.03 -0.02 -0.06 -0.04 10.20 10.05 2af2A22 TRP 32 HE3 -0.03 -0.01 -0.18 -0.04 7.59 7.33 2af2A22 TRP 32 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 2af2A22 TRP 32 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.06 2af2A22 TRP 32 HH2 0.00 0.05 0.02 -0.04 7.19 7.21 2af2A22 GLY 33 H 0.20 0.51 0.40 -0.55 8.43 9.00 2af2A22 GLY 33 HA2 0.15 -0.03 0.41 -0.51 4.01 4.03 2af2A22 GLY 33 HA3 0.01 0.23 0.65 -0.51 4.01 4.39 2af2A22 SER 34 H 0.04 0.62 0.37 -0.55 8.46 8.95 2af2A22 SER 34 HA 0.06 0.23 0.87 -0.75 4.49 4.89 2af2A22 SER 34 HB2 0.05 -0.06 -0.15 -0.04 3.95 3.75 2af2A22 SER 34 HB3 0.03 -0.01 -0.14 -0.04 3.93 3.78 2af2A22 ILE 35 H 0.03 0.73 0.31 -0.55 8.25 8.77 2af2A22 ILE 35 HA 0.01 0.15 1.06 -0.75 4.18 4.64 2af2A22 ILE 35 HB -0.01 -0.06 0.13 -0.04 1.89 1.90 2af2A22 ILE 35 HG12 0.12 0.01 -0.17 -0.04 1.49 1.40 2af2A22 ILE 35 HG13 0.07 -0.02 -0.24 -0.04 1.21 0.98 2af2A22 ILE 35 HG23 -0.03 0.01 -0.25 -0.04 0.93 0.62 2af2A22 ILE 35 HD13 0.18 -0.02 -0.20 -0.04 0.88 0.80 2af2A22 LYS 36 H -0.01 0.63 0.29 -0.55 8.42 8.77 2af2A22 LYS 36 HA -0.02 0.21 0.88 -0.75 4.32 4.63 2af2A22 LYS 36 HB2 -0.00 -0.09 -0.12 -0.04 1.87 1.62 2af2A22 LYS 36 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.82 2af2A22 LYS 36 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.28 2af2A22 LYS 36 HG3 -0.01 0.13 -0.23 -0.04 1.46 1.31 2af2A22 LYS 36 HD2 -0.01 0.07 -0.22 -0.04 1.69 1.48 2af2A22 LYS 36 HD3 -0.00 -0.12 -0.16 -0.04 1.68 1.36 2af2A22 LYS 36 HE2 -0.00 -0.07 -0.06 -0.04 2.99 2.81 2af2A22 LYS 36 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.94 2af2A22 GLY 37 H -0.04 0.51 0.34 -0.55 8.43 8.70 2af2A22 GLY 37 HA2 -0.03 0.02 0.36 -0.51 4.01 3.85 2af2A22 GLY 37 HA3 -0.04 0.17 0.85 -0.51 4.01 4.49 2af2A22 LEU 38 H -0.09 0.23 0.18 -0.55 8.37 8.14 2af2A22 LEU 38 HA -0.18 0.06 0.54 -0.75 4.35 4.01 2af2A22 LEU 38 HB2 -0.19 -0.05 -0.10 -0.04 1.64 1.27 2af2A22 LEU 38 HB3 -0.63 0.20 -0.09 -0.04 1.64 1.09 2af2A22 LEU 38 HG -0.21 -0.07 -0.22 -0.04 1.64 1.10 2af2A22 LEU 38 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.52 2af2A22 LEU 38 HD23 -0.62 0.00 -0.18 -0.04 0.89 0.05 2af2A22 THR 39 H -0.00 0.13 0.10 -0.55 8.28 7.96 2af2A22 THR 39 HA 0.03 0.08 0.70 -0.75 4.39 4.44 2af2A22 THR 39 HB 0.05 -0.03 0.09 -0.04 4.32 4.39 2af2A22 THR 39 HG23 0.17 0.02 -0.02 -0.04 1.22 1.35 2af2A22 GLU 40 H 0.04 0.05 0.06 -0.55 8.60 8.21 2af2A22 GLU 40 HA 0.07 0.14 0.27 -0.75 4.29 4.02 2af2A22 GLU 40 HB2 0.02 -0.03 -0.09 -0.04 2.09 1.95 2af2A22 GLU 40 HB3 0.02 0.04 -0.15 -0.04 1.99 1.87 2af2A22 GLU 40 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 2af2A22 GLU 40 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.21 2af2A22 GLY 41 H 0.05 0.38 0.21 -0.55 8.43 8.52 2af2A22 GLY 41 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.75 2af2A22 GLY 41 HA3 -0.05 0.17 0.76 -0.51 4.01 4.37 2af2A22 LEU 42 H -0.13 0.05 0.14 -0.55 8.37 7.88 2af2A22 LEU 42 HA -0.09 0.24 0.64 -0.75 4.35 4.38 2af2A22 LEU 42 HB2 -0.12 -0.08 0.04 -0.04 1.64 1.44 2af2A22 LEU 42 HB3 -0.08 0.01 0.06 -0.04 1.64 1.59 2af2A22 LEU 42 HG -0.06 -0.06 0.08 -0.04 1.64 1.56 2af2A22 LEU 42 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 2af2A22 LEU 42 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2af2A22 HIS 43 H -0.09 0.69 0.20 -0.55 8.41 8.67 2af2A22 HIS 43 HA -0.01 0.32 0.47 -0.75 4.63 4.65 2af2A22 HIS 43 HB2 -0.14 -0.18 -0.18 -0.04 3.26 2.72 2af2A22 HIS 43 HB3 -0.09 0.13 -0.04 -0.04 3.20 3.16 2af2A22 HIS 43 HD2 -0.05 -0.18 -0.21 -0.04 6.97 6.48 2af2A22 HIS 43 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 2af2A22 GLY 44 H 0.10 0.42 0.18 -0.55 8.43 8.58 2af2A22 GLY 44 HA2 0.09 0.08 0.57 -0.51 4.01 4.24 2af2A22 GLY 44 HA3 0.17 -0.06 0.34 -0.51 4.01 3.95 2af2A22 PHE 45 H 0.36 0.47 0.25 -0.55 8.34 8.86 2af2A22 PHE 45 HA -0.33 0.11 0.39 -0.75 4.62 4.04 2af2A22 PHE 45 HB2 -0.01 0.07 0.10 -0.04 3.15 3.27 2af2A22 PHE 45 HB3 -0.00 -0.00 0.26 -0.04 3.06 3.27 2af2A22 PHE 45 HD2 0.05 0.08 -0.05 -0.04 7.28 7.32 2af2A22 PHE 45 HE2 0.03 -0.08 -0.22 -0.04 7.38 7.08 2af2A22 PHE 45 HZ 0.03 -0.01 -0.14 -0.04 7.32 7.16 2af2A22 HIS 46 H -0.08 0.60 0.32 -0.55 8.41 8.71 2af2A22 HIS 46 HA 0.04 0.06 1.02 -0.75 4.63 5.00 2af2A22 HIS 46 HB2 -0.91 0.11 -0.12 -0.04 3.26 2.30 2af2A22 HIS 46 HB3 -0.17 0.01 0.07 -0.04 3.20 3.08 2af2A22 HIS 46 HD2 -0.06 0.03 -0.11 -0.04 6.97 6.78 2af2A22 HIS 46 HE1 -0.21 -0.17 -0.11 -0.04 7.75 7.22 2af2A22 VAL 47 H 0.02 0.14 0.14 -0.55 8.24 7.99 2af2A22 VAL 47 HA 0.06 0.20 0.98 -0.75 4.13 4.62 2af2A22 VAL 47 HB 0.05 0.08 0.08 -0.04 2.12 2.29 2af2A22 VAL 47 HG13 0.01 0.03 -0.00 -0.04 0.97 0.96 2af2A22 VAL 47 HG23 0.08 -0.06 -0.24 -0.04 0.95 0.68 2af2A22 HIS 48 H 0.18 0.71 0.37 -0.55 8.41 9.12 2af2A22 HIS 48 HA 0.12 0.28 0.70 -0.75 4.63 4.98 2af2A22 HIS 48 HB2 0.04 -0.03 0.08 -0.04 3.26 3.30 2af2A22 HIS 48 HB3 0.07 0.08 -0.12 -0.04 3.20 3.18 2af2A22 HIS 48 HD2 0.07 -0.01 -0.31 -0.04 6.97 6.68 2af2A22 HIS 48 HE1 0.11 0.20 -0.16 -0.04 7.75 7.86 2af2A22 GLU 49 H 0.13 0.76 0.20 -0.55 8.60 9.14 2af2A22 GLU 49 HA 0.15 -0.06 0.52 -0.75 4.29 4.15 2af2A22 GLU 49 HB2 0.13 -0.04 -0.33 -0.04 2.09 1.81 2af2A22 GLU 49 HB3 0.18 0.04 0.08 -0.04 1.99 2.24 2af2A22 GLU 49 HG2 0.17 -0.00 -0.03 -0.04 2.34 2.44 2af2A22 GLU 49 HG3 0.39 0.02 -0.07 -0.04 2.34 2.63 2af2A22 PHE 50 H -0.23 0.30 0.21 -0.55 8.34 8.07 2af2A22 PHE 50 HA -0.24 0.15 0.37 -0.75 4.62 4.16 2af2A22 PHE 50 HB2 -0.06 0.24 -0.27 -0.04 3.15 3.02 2af2A22 PHE 50 HB3 -0.11 -0.21 0.19 -0.04 3.06 2.88 2af2A22 PHE 50 HD2 -0.13 -0.00 -0.08 -0.04 7.28 7.03 2af2A22 PHE 50 HE2 -0.03 0.02 0.02 -0.04 7.38 7.35 2af2A22 PHE 50 HZ 0.10 0.01 0.02 -0.04 7.32 7.41 2af2A22 GLY 51 H 0.13 0.17 0.26 -0.55 8.43 8.44 2af2A22 GLY 51 HA2 0.02 0.02 0.60 -0.51 4.01 4.14 2af2A22 GLY 51 HA3 0.02 0.18 0.33 -0.51 4.01 4.03 2af2A22 ASP 52 H 0.10 0.05 -0.04 -0.55 8.40 7.96 2af2A22 ASP 52 HA -0.01 0.08 0.54 -0.75 4.63 4.49 2af2A22 ASP 52 HB2 -0.09 -0.03 0.13 -0.04 2.71 2.68 2af2A22 ASP 52 HB3 -0.06 0.06 0.16 -0.04 2.70 2.81 2af2A22 ASN 53 H 0.01 0.55 0.02 -0.55 8.53 8.57 2af2A22 ASN 53 HA 0.01 0.07 0.15 -0.75 4.76 4.24 2af2A22 ASN 53 HB2 0.03 -0.10 -0.12 -0.04 2.88 2.64 2af2A22 ASN 53 HB3 0.05 0.27 0.19 -0.04 2.79 3.26 2af2A22 ASN 53 HD21 0.10 0.15 -1.00 -0.04 7.03 6.24 2af2A22 ASN 53 HD22 0.10 0.37 -0.47 -0.04 7.74 7.70 2af2A22 THR 54 H 0.01 0.25 -0.13 -0.55 8.28 7.85 2af2A22 THR 54 HA -0.02 0.03 0.36 -0.75 4.39 4.01 2af2A22 THR 54 HB -0.01 0.01 0.10 -0.04 4.32 4.38 2af2A22 THR 54 HG23 -0.01 0.08 -0.15 -0.04 1.22 1.10 2af2A22 ALA 55 H -0.02 0.69 0.34 -0.55 8.40 8.86 2af2A22 ALA 55 HA -0.04 0.08 0.32 -0.75 4.34 3.94 2af2A22 ALA 55 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2af2A22 GLY 56 H -0.08 0.02 -1.12 -0.55 8.43 6.71 2af2A22 GLY 56 HA2 -0.37 0.06 0.07 -0.51 4.01 3.27 2af2A22 GLY 56 HA3 -0.39 0.01 0.13 -0.51 4.01 3.26 2af2A22 CYS 57 H -0.29 0.11 0.10 -0.55 8.50 7.87 2af2A22 CYS 57 HA 0.23 0.32 0.30 -0.75 4.58 4.68 2af2A22 CYS 57 HB2 0.02 -0.05 0.07 -0.04 2.97 2.97 2af2A22 CYS 57 HB3 0.04 0.02 -0.03 -0.04 2.97 2.97 2af2A22 THR 58 H -0.02 0.21 -0.60 -0.55 8.28 7.33 2af2A22 THR 58 HA 0.02 0.16 0.74 -0.75 4.39 4.57 2af2A22 THR 58 HB -0.00 -0.02 -0.04 -0.04 4.32 4.22 2af2A22 THR 58 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.08 2af2A22 SER 59 H 0.01 0.49 -0.02 -0.55 8.46 8.39 2af2A22 SER 59 HA 0.02 0.12 0.72 -0.75 4.49 4.60 2af2A22 SER 59 HB2 0.00 -0.07 -0.03 -0.04 3.95 3.81 2af2A22 SER 59 HB3 0.01 -0.03 0.02 -0.04 3.93 3.90 2af2A22 ALA 60 H 0.07 0.61 0.16 -0.55 8.40 8.69 2af2A22 ALA 60 HA 0.08 0.13 0.60 -0.75 4.34 4.39 2af2A22 ALA 60 HB3 0.13 -0.00 -0.03 -0.04 1.41 1.47 2af2A22 GLY 61 H 0.12 0.09 0.07 -0.55 8.43 8.16 2af2A22 GLY 61 HA2 0.16 0.16 0.55 -0.51 4.01 4.38 2af2A22 GLY 61 HA3 0.07 -0.01 0.22 -0.51 4.01 3.78 2af2A22 PRO 62 HA -0.11 0.21 0.42 -0.51 4.44 4.44 2af2A22 PRO 62 HB2 -0.10 0.07 0.16 -0.04 2.28 2.36 2af2A22 PRO 62 HB3 -0.09 0.06 0.11 -0.04 2.02 2.06 2af2A22 PRO 62 HG2 0.03 0.00 -0.04 -0.04 2.03 1.98 2af2A22 PRO 62 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 2af2A22 PRO 62 HD2 0.06 -0.02 0.20 -0.04 3.68 3.88 2af2A22 PRO 62 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 2af2A22 HIS 63 H -0.19 0.26 0.16 -0.55 8.41 8.08 2af2A22 HIS 63 HA -0.09 0.01 0.64 -0.75 4.63 4.44 2af2A22 HIS 63 HB2 -0.42 -0.03 -0.03 -0.04 3.26 2.74 2af2A22 HIS 63 HB3 -0.09 0.05 -0.08 -0.04 3.20 3.03 2af2A22 HIS 63 HD2 -0.26 -0.07 -0.37 -0.04 6.97 6.22 2af2A22 HIS 63 HE1 -1.60 0.13 0.02 -0.04 7.75 6.26 2af2A22 PHE 64 H 0.12 0.20 -0.69 -0.55 8.34 7.42 2af2A22 PHE 64 HA -0.15 -0.05 0.42 -0.75 4.62 4.09 2af2A22 PHE 64 HB2 -0.32 -0.10 0.33 -0.04 3.15 3.02 2af2A22 PHE 64 HB3 -0.19 0.03 0.16 -0.04 3.06 3.02 2af2A22 PHE 64 HD2 -0.29 -0.02 0.08 -0.04 7.28 7.01 2af2A22 PHE 64 HE2 -0.11 0.13 0.10 -0.04 7.38 7.46 2af2A22 PHE 64 HZ -0.14 -0.01 0.08 -0.04 7.32 7.22 2af2A22 ASN 65 H -0.21 0.10 0.23 -0.55 8.53 8.10 2af2A22 ASN 65 HA -0.26 0.15 0.57 -0.75 4.76 4.46 2af2A22 ASN 65 HB2 -0.03 0.03 0.23 -0.04 2.88 3.07 2af2A22 ASN 65 HB3 -0.27 0.23 0.09 -0.04 2.79 2.80 2af2A22 ASN 65 HD21 -0.03 0.08 0.05 -0.04 7.03 7.09 2af2A22 ASN 65 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 2af2A22 PRO 66 HA -0.27 0.06 0.15 -0.51 4.44 3.87 2af2A22 PRO 66 HB2 -0.25 0.06 0.04 -0.04 2.28 2.09 2af2A22 PRO 66 HB3 -0.60 0.02 0.13 -0.04 2.02 1.52 2af2A22 PRO 66 HG2 -0.37 0.01 0.06 -0.04 2.03 1.69 2af2A22 PRO 66 HG3 -0.80 0.12 0.06 -0.04 2.03 1.38 2af2A22 PRO 66 HD2 -0.67 0.21 -0.08 -0.04 3.68 3.09 2af2A22 PRO 66 HD3 -2.51 0.04 -0.15 -0.04 3.65 0.98 2af2A22 LEU 67 H -0.16 0.09 -0.28 -0.55 8.37 7.48 2af2A22 LEU 67 HA -0.06 0.13 0.69 -0.75 4.35 4.36 2af2A22 LEU 67 HB2 -0.05 -0.00 0.01 -0.04 1.64 1.55 2af2A22 LEU 67 HB3 -0.04 0.03 0.08 -0.04 1.64 1.67 2af2A22 LEU 67 HG -0.04 0.06 0.02 -0.04 1.64 1.65 2af2A22 LEU 67 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 2af2A22 LEU 67 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 2af2A22 SER 68 H -0.07 0.43 -0.16 -0.55 8.46 8.11 2af2A22 SER 68 HA -0.02 0.02 0.31 -0.75 4.49 4.05 2af2A22 SER 68 HB2 -0.03 -0.01 -0.10 -0.04 3.95 3.77 2af2A22 SER 68 HB3 -0.02 0.14 -0.02 -0.04 3.93 3.98 2af2A22 ARG 69 H 0.03 0.20 0.07 -0.55 8.46 8.21 2af2A22 ARG 69 HA -0.02 0.13 0.76 -0.75 4.34 4.46 2af2A22 ARG 69 HB2 -0.08 -0.11 -0.08 -0.04 1.90 1.58 2af2A22 ARG 69 HB3 -0.03 0.14 -0.42 -0.04 1.80 1.45 2af2A22 ARG 69 HG2 0.03 -0.18 -0.29 -0.04 1.67 1.18 2af2A22 ARG 69 HG3 0.04 0.14 -0.39 -0.04 1.67 1.42 2af2A22 ARG 69 HD2 -0.02 -0.03 -0.29 -0.04 3.22 2.84 2af2A22 ARG 69 HD3 -0.13 -0.10 -0.51 -0.04 3.22 2.44 2af2A22 LYS 70 H -0.08 0.04 0.08 -0.55 8.42 7.90 2af2A22 LYS 70 HA -0.01 0.24 0.68 -0.75 4.32 4.47 2af2A22 LYS 70 HB2 -0.08 -0.01 0.14 -0.04 1.87 1.89 2af2A22 LYS 70 HB3 -0.04 -0.02 0.25 -0.04 1.79 1.94 2af2A22 LYS 70 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2af2A22 LYS 70 HG3 -0.01 0.06 -0.06 -0.04 1.46 1.41 2af2A22 LYS 70 HD2 -0.04 -0.03 0.05 -0.04 1.69 1.63 2af2A22 LYS 70 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 2af2A22 LYS 70 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2af2A22 LYS 70 HE3 -0.02 -0.21 -0.09 -0.04 2.99 2.63 2af2A22 HIS 71 H -0.07 0.13 0.17 -0.55 8.41 8.09 2af2A22 HIS 71 HA -0.55 0.02 0.72 -0.75 4.63 4.06 2af2A22 HIS 71 HB2 -0.03 0.06 -0.16 -0.04 3.26 3.09 2af2A22 HIS 71 HB3 -0.11 -0.01 0.04 -0.04 3.20 3.07 2af2A22 HIS 71 HD2 -0.07 -0.29 -0.11 -0.04 6.97 6.46 2af2A22 HIS 71 HE1 0.18 0.10 0.04 -0.04 7.75 8.02 2af2A22 GLY 72 H -0.75 0.13 0.26 -0.55 8.43 7.52 2af2A22 GLY 72 HA2 -0.47 -0.06 0.27 -0.51 4.01 3.24 2af2A22 GLY 72 HA3 -0.25 0.13 0.55 -0.51 4.01 3.94 2af2A22 GLY 73 H -0.10 -0.00 0.04 -0.55 8.43 7.82 2af2A22 GLY 73 HA2 -0.06 0.23 0.32 -0.51 4.01 3.99 2af2A22 GLY 73 HA3 -0.04 0.21 0.55 -0.51 4.01 4.22 2af2A22 PRO 74 HA 0.01 0.14 0.31 -0.51 4.44 4.39 2af2A22 PRO 74 HB2 0.02 0.06 0.09 -0.04 2.28 2.41 2af2A22 PRO 74 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2af2A22 PRO 74 HG2 0.02 0.09 0.03 -0.04 2.03 2.13 2af2A22 PRO 74 HG3 0.06 -0.14 0.14 -0.04 2.03 2.04 2af2A22 PRO 74 HD2 0.01 0.09 0.05 -0.04 3.68 3.78 2af2A22 PRO 74 HD3 0.04 0.17 0.04 -0.04 3.65 3.87 2af2A22 LYS 75 H -0.01 -0.04 -0.36 -0.55 8.42 7.45 2af2A22 LYS 75 HA -0.01 0.17 0.53 -0.75 4.32 4.26 2af2A22 LYS 75 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 2af2A22 LYS 75 HB3 -0.00 0.03 0.00 -0.04 1.79 1.78 2af2A22 LYS 75 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.37 2af2A22 LYS 75 HG3 -0.01 0.02 -0.18 -0.04 1.46 1.25 2af2A22 LYS 75 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 2af2A22 LYS 75 HD3 0.00 0.23 0.05 -0.04 1.68 1.92 2af2A22 LYS 75 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.82 2af2A22 LYS 75 HE3 -0.00 -0.11 -0.06 -0.04 2.99 2.78 2af2A22 ASP 76 H -0.03 0.33 -0.32 -0.55 8.40 7.83 2af2A22 ASP 76 HA -0.04 0.11 0.85 -0.75 4.63 4.80 2af2A22 ASP 76 HB2 -0.07 -0.13 0.06 -0.04 2.71 2.53 2af2A22 ASP 76 HB3 -0.11 0.07 -0.23 -0.04 2.70 2.40 2af2A22 GLU 77 H -0.05 0.15 0.09 -0.55 8.60 8.24 2af2A22 GLU 77 HA -0.04 0.14 0.45 -0.75 4.29 4.08 2af2A22 GLU 77 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 2af2A22 GLU 77 HB3 -0.03 0.03 0.07 -0.04 1.99 2.02 2af2A22 GLU 77 HG2 -0.04 0.03 -0.15 -0.04 2.34 2.14 2af2A22 GLU 77 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 2af2A22 GLU 78 H -0.08 -0.03 -0.38 -0.55 8.60 7.57 2af2A22 GLU 78 HA -0.11 0.16 0.43 -0.75 4.29 4.02 2af2A22 GLU 78 HB2 -0.11 0.04 -0.05 -0.04 2.09 1.93 2af2A22 GLU 78 HB3 -0.14 -0.14 -0.03 -0.04 1.99 1.64 2af2A22 GLU 78 HG2 -0.06 -0.06 -0.09 -0.04 2.34 2.09 2af2A22 GLU 78 HG3 -0.06 0.03 -0.00 -0.04 2.34 2.27 2af2A22 ARG 79 H -0.12 0.43 -0.18 -0.55 8.46 8.03 2af2A22 ARG 79 HA -0.24 -0.01 0.51 -0.75 4.34 3.86 2af2A22 ARG 79 HB2 -0.09 0.01 -0.29 -0.04 1.90 1.49 2af2A22 ARG 79 HB3 -0.07 -0.02 0.01 -0.04 1.80 1.68 2af2A22 ARG 79 HG2 -0.03 0.11 -0.24 -0.04 1.67 1.46 2af2A22 ARG 79 HG3 -0.05 0.17 0.05 -0.04 1.67 1.80 2af2A22 ARG 79 HD2 -0.02 -0.09 0.01 -0.04 3.22 3.08 2af2A22 ARG 79 HD3 -0.02 -0.09 -0.03 -0.04 3.22 3.04 2af2A22 HIS 80 H -0.30 0.04 0.12 -0.55 8.41 7.73 2af2A22 HIS 80 HA -0.06 0.02 0.51 -0.75 4.63 4.35 2af2A22 HIS 80 HB2 0.08 -0.11 -0.00 -0.04 3.26 3.19 2af2A22 HIS 80 HB3 -0.01 0.22 0.11 -0.04 3.20 3.47 2af2A22 HIS 80 HD2 -0.06 -0.16 -0.11 -0.04 6.97 6.59 2af2A22 HIS 80 HE1 -0.04 -0.04 -0.23 -0.04 7.75 7.40 2af2A22 VAL 81 H 0.00 0.11 0.12 -0.55 8.24 7.93 2af2A22 VAL 81 HA 0.01 0.11 0.25 -0.75 4.13 3.74 2af2A22 VAL 81 HB 0.04 0.01 0.03 -0.04 2.12 2.15 2af2A22 VAL 81 HG13 -0.05 -0.00 0.08 -0.04 0.97 0.96 2af2A22 VAL 81 HG23 0.10 0.04 0.08 -0.04 0.95 1.12 2af2A22 GLY 82 H 0.07 0.10 -0.14 -0.55 8.43 7.91 2af2A22 GLY 82 HA2 0.02 0.17 0.61 -0.51 4.01 4.30 2af2A22 GLY 82 HA3 0.02 -0.05 0.26 -0.51 4.01 3.73 2af2A22 ASP 83 H 0.06 0.69 -0.43 -0.55 8.40 8.17 2af2A22 ASP 83 HA 0.12 -0.11 0.95 -0.75 4.63 4.84 2af2A22 ASP 83 HB2 0.02 0.13 0.21 -0.04 2.71 3.03 2af2A22 ASP 83 HB3 -0.04 0.30 0.17 -0.04 2.70 3.10 2af2A22 LEU 84 H 0.08 0.15 0.24 -0.55 8.37 8.29 2af2A22 LEU 84 HA 0.04 0.13 0.70 -0.75 4.35 4.47 2af2A22 LEU 84 HB2 -0.37 0.08 0.01 -0.04 1.64 1.32 2af2A22 LEU 84 HB3 -0.08 -0.11 0.06 -0.04 1.64 1.48 2af2A22 LEU 84 HG -0.41 -0.03 -0.13 -0.04 1.64 1.03 2af2A22 LEU 84 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.79 2af2A22 LEU 84 HD23 -0.05 0.05 -0.41 -0.04 0.89 0.44 2af2A22 GLY 85 H 0.28 0.05 0.02 -0.55 8.43 8.24 2af2A22 GLY 85 HA2 0.14 0.11 0.54 -0.51 4.01 4.29 2af2A22 GLY 85 HA3 0.15 -0.01 0.35 -0.51 4.01 3.99 2af2A22 ASN 86 H 0.08 0.13 0.12 -0.55 8.53 8.31 2af2A22 ASN 86 HA -0.02 0.11 0.77 -0.75 4.76 4.87 2af2A22 ASN 86 HB2 0.02 -0.03 0.13 -0.04 2.88 2.96 2af2A22 ASN 86 HB3 -0.03 0.11 -0.05 -0.04 2.79 2.77 2af2A22 ASN 86 HD21 0.02 0.03 -0.06 -0.04 7.03 6.99 2af2A22 ASN 86 HD22 0.02 0.27 0.02 -0.04 7.74 8.02 2af2A22 VAL 87 H -0.42 0.77 0.30 -0.55 8.24 8.34 2af2A22 VAL 87 HA -0.19 0.13 0.74 -0.75 4.13 4.05 2af2A22 VAL 87 HB -1.86 -0.00 -0.01 -0.04 2.12 0.21 2af2A22 VAL 87 HG13 -0.28 0.03 -0.19 -0.04 0.97 0.49 2af2A22 VAL 87 HG23 -0.08 -0.04 -0.07 -0.04 0.95 0.72 2af2A22 THR 88 H -0.05 0.22 0.10 -0.55 8.28 8.00 2af2A22 THR 88 HA 0.05 0.29 0.59 -0.75 4.39 4.57 2af2A22 THR 88 HB -0.02 0.03 -0.22 -0.04 4.32 4.06 2af2A22 THR 88 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 2af2A22 ALA 89 H 0.18 0.66 0.15 -0.55 8.40 8.83 2af2A22 ALA 89 HA 0.01 0.11 0.58 -0.75 4.34 4.29 2af2A22 ALA 89 HB3 0.01 0.03 -0.28 -0.04 1.41 1.12 2af2A22 ASP 90 H 0.01 0.64 0.22 -0.55 8.40 8.73 2af2A22 ASP 90 HA 0.01 0.12 0.58 -0.75 4.63 4.58 2af2A22 ASP 90 HB2 0.01 0.13 0.21 -0.04 2.71 3.02 2af2A22 ASP 90 HB3 0.01 -0.09 0.17 -0.04 2.70 2.74 2af2A22 LYS 91 H 0.01 0.15 0.18 -0.55 8.42 8.20 2af2A22 LYS 91 HA 0.01 0.11 0.49 -0.75 4.32 4.18 2af2A22 LYS 91 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2af2A22 LYS 91 HB3 0.01 -0.03 0.19 -0.04 1.79 1.92 2af2A22 LYS 91 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 2af2A22 LYS 91 HG3 0.00 -0.04 -0.14 -0.04 1.46 1.25 2af2A22 LYS 91 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2af2A22 LYS 91 HD3 0.00 0.03 -0.22 -0.04 1.68 1.45 2af2A22 LYS 91 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 2af2A22 LYS 91 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2af2A22 ASP 92 H 0.00 -0.01 -0.22 -0.55 8.40 7.63 2af2A22 ASP 92 HA 0.00 0.14 0.42 -0.75 4.63 4.43 2af2A22 ASP 92 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 2af2A22 ASP 92 HB3 0.00 -0.09 0.05 -0.04 2.70 2.63 2af2A22 GLY 93 H 0.00 0.37 -0.54 -0.55 8.43 7.72 2af2A22 GLY 93 HA2 -0.01 0.17 0.11 -0.51 4.01 3.77 2af2A22 GLY 93 HA3 -0.02 0.17 0.59 -0.51 4.01 4.24 2af2A22 VAL 94 H -0.00 -0.03 -0.16 -0.55 8.24 7.50 2af2A22 VAL 94 HA -0.01 0.39 0.89 -0.75 4.13 4.64 2af2A22 VAL 94 HB -0.00 0.05 -0.07 -0.04 2.12 2.05 2af2A22 VAL 94 HG13 0.00 -0.03 -0.01 -0.04 0.97 0.89 2af2A22 VAL 94 HG23 0.01 0.00 -0.29 -0.04 0.95 0.63 2af2A22 ALA 95 H -0.02 0.78 0.27 -0.55 8.40 8.88 2af2A22 ALA 95 HA 0.01 0.24 0.99 -0.75 4.34 4.82 2af2A22 ALA 95 HB3 -0.04 -0.02 -0.14 -0.04 1.41 1.17 2af2A22 ASP 96 H 0.03 0.25 0.20 -0.55 8.40 8.33 2af2A22 ASP 96 HA 0.05 0.14 0.88 -0.75 4.63 4.96 2af2A22 ASP 96 HB2 0.03 -0.04 0.06 -0.04 2.71 2.71 2af2A22 ASP 96 HB3 0.04 -0.01 0.07 -0.04 2.70 2.76 2af2A22 VAL 97 H 0.08 0.78 0.38 -0.55 8.24 8.94 2af2A22 VAL 97 HA 0.13 0.09 0.76 -0.75 4.13 4.35 2af2A22 VAL 97 HB 0.13 0.00 -0.23 -0.04 2.12 1.98 2af2A22 VAL 97 HG13 -0.04 -0.03 -0.37 -0.04 0.97 0.49 2af2A22 VAL 97 HG23 0.27 0.01 -0.13 -0.04 0.95 1.06 2af2A22 SER 98 H 0.09 0.20 -0.04 -0.55 8.46 8.16 2af2A22 SER 98 HA 0.13 0.19 0.85 -0.75 4.49 4.91 2af2A22 SER 98 HB2 0.06 -0.03 0.03 -0.04 3.95 3.97 2af2A22 SER 98 HB3 0.07 0.01 0.11 -0.04 3.93 4.07 2af2A22 ILE 99 H 0.07 0.79 0.34 -0.55 8.25 8.90 2af2A22 ILE 99 HA 0.05 0.13 0.83 -0.75 4.18 4.44 2af2A22 ILE 99 HB 0.02 -0.03 -0.03 -0.04 1.89 1.81 2af2A22 ILE 99 HG12 0.05 0.05 0.06 -0.04 1.49 1.61 2af2A22 ILE 99 HG13 0.07 0.02 -0.42 -0.04 1.21 0.84 2af2A22 ILE 99 HG23 0.02 0.01 -0.18 -0.04 0.93 0.73 2af2A22 ILE 99 HD13 0.09 0.00 -0.07 -0.04 0.88 0.86 2af2A22 GLU 100 H 0.04 0.32 0.24 -0.55 8.60 8.65 2af2A22 GLU 100 HA 0.04 0.26 0.81 -0.75 4.29 4.64 2af2A22 GLU 100 HB2 0.07 0.02 -0.07 -0.04 2.09 2.07 2af2A22 GLU 100 HB3 0.05 -0.02 0.03 -0.04 1.99 2.00 2af2A22 GLU 100 HG2 0.04 -0.03 -0.18 -0.04 2.34 2.13 2af2A22 GLU 100 HG3 0.05 0.09 -0.32 -0.04 2.34 2.12 2af2A22 ASP 101 H 0.03 0.58 0.23 -0.55 8.40 8.70 2af2A22 ASP 101 HA 0.02 0.10 0.76 -0.75 4.63 4.76 2af2A22 ASP 101 HB2 0.03 0.09 -0.27 -0.04 2.71 2.51 2af2A22 ASP 101 HB3 0.03 0.03 -0.03 -0.04 2.70 2.70 2af2A22 SER 102 H 0.02 0.22 0.10 -0.55 8.46 8.26 2af2A22 SER 102 HA 0.01 0.17 0.84 -0.75 4.49 4.75 2af2A22 SER 102 HB2 0.01 0.06 0.16 -0.04 3.95 4.13 2af2A22 SER 102 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 2af2A22 VAL 103 H 0.01 0.08 -0.15 -0.55 8.24 7.63 2af2A22 VAL 103 HA 0.01 0.15 0.54 -0.75 4.13 4.07 2af2A22 VAL 103 HB 0.01 0.01 0.19 -0.04 2.12 2.29 2af2A22 VAL 103 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.83 2af2A22 VAL 103 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 2af2A22 ILE 104 H 0.00 0.22 0.10 -0.55 8.25 8.03 2af2A22 ILE 104 HA -0.00 0.10 0.53 -0.75 4.18 4.05 2af2A22 ILE 104 HB -0.04 -0.14 0.05 -0.04 1.89 1.73 2af2A22 ILE 104 HG12 -0.03 -0.05 -0.43 -0.04 1.49 0.94 2af2A22 ILE 104 HG13 -0.01 0.04 -0.18 -0.04 1.21 1.02 2af2A22 ILE 104 HG23 0.00 0.00 -0.26 -0.04 0.93 0.64 2af2A22 ILE 104 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 2af2A22 SER 105 H -0.05 0.09 0.21 -0.55 8.46 8.17 2af2A22 SER 105 HA -0.05 0.19 0.40 -0.75 4.49 4.28 2af2A22 SER 105 HB2 -0.04 -0.01 0.01 -0.04 3.95 3.88 2af2A22 SER 105 HB3 -0.03 0.23 -0.31 -0.04 3.93 3.79 2af2A22 LEU 106 H -0.07 0.31 0.02 -0.55 8.37 8.07 2af2A22 LEU 106 HA -0.16 0.01 0.80 -0.75 4.35 4.25 2af2A22 LEU 106 HB2 -0.11 0.05 0.12 -0.04 1.64 1.65 2af2A22 LEU 106 HB3 -0.24 0.02 -0.05 -0.04 1.64 1.33 2af2A22 LEU 106 HG -0.05 0.05 -0.02 -0.04 1.64 1.57 2af2A22 LEU 106 HD13 -0.06 0.00 -0.19 -0.04 0.93 0.64 2af2A22 LEU 106 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 2af2A22 SER 107 H -0.08 0.11 -0.58 -0.55 8.46 7.37 2af2A22 SER 107 HA -0.05 0.21 0.50 -0.75 4.49 4.40 2af2A22 SER 107 HB2 -0.06 0.08 0.05 -0.04 3.95 3.98 2af2A22 SER 107 HB3 -0.07 -0.18 0.12 -0.04 3.93 3.75 2af2A22 GLY 108 H -0.07 -0.07 0.01 -0.55 8.43 7.75 2af2A22 GLY 108 HA2 -0.06 0.22 0.08 -0.51 4.01 3.74 2af2A22 GLY 108 HA3 -0.05 0.20 0.59 -0.51 4.01 4.25 2af2A22 ASP 109 H -0.07 -0.18 -0.08 -0.55 8.40 7.52 2af2A22 ASP 109 HA 0.00 0.21 0.54 -0.75 4.63 4.63 2af2A22 ASP 109 HB2 -0.37 0.10 0.10 -0.04 2.71 2.49 2af2A22 ASP 109 HB3 -0.12 0.11 -0.00 -0.04 2.70 2.64 2af2A22 HIS 110 H -0.12 -0.06 0.17 -0.55 8.41 7.86 2af2A22 HIS 110 HA 0.08 0.21 0.75 -0.75 4.63 4.91 2af2A22 HIS 110 HB2 0.05 -0.03 0.06 -0.04 3.26 3.30 2af2A22 HIS 110 HB3 0.12 0.05 0.10 -0.04 3.20 3.43 2af2A22 HIS 110 HD2 0.03 0.03 0.01 -0.04 6.97 7.00 2af2A22 HIS 110 HE1 0.04 0.03 -0.03 -0.04 7.75 7.73 2af2A22 SER 111 H 0.00 -0.25 0.05 -0.55 8.46 7.71 2af2A22 SER 111 HA 0.04 0.18 0.23 -0.75 4.49 4.19 2af2A22 SER 111 HB2 -0.05 -0.16 0.28 -0.04 3.95 3.97 2af2A22 SER 111 HB3 -0.04 -0.23 0.40 -0.04 3.93 4.02 2af2A22 ILE 112 H -0.11 0.39 0.27 -0.55 8.25 8.25 2af2A22 ILE 112 HA -0.11 0.20 0.50 -0.75 4.18 4.02 2af2A22 ILE 112 HB -0.33 0.02 -0.07 -0.04 1.89 1.48 2af2A22 ILE 112 HG12 -0.19 -0.09 -0.17 -0.04 1.49 1.00 2af2A22 ILE 112 HG13 -0.34 -0.01 -0.24 -0.04 1.21 0.58 2af2A22 ILE 112 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.66 2af2A22 ILE 112 HD13 -0.77 0.01 -0.25 -0.04 0.88 -0.18 2af2A22 ILE 113 H -0.14 -0.09 -0.02 -0.55 8.25 7.45 2af2A22 ILE 113 HA -0.15 0.18 0.62 -0.75 4.18 4.07 2af2A22 ILE 113 HB -0.10 -0.23 -0.26 -0.04 1.89 1.26 2af2A22 ILE 113 HG12 -0.18 -0.16 -0.09 -0.04 1.49 1.02 2af2A22 ILE 113 HG13 -0.09 0.21 -0.16 -0.04 1.21 1.12 2af2A22 ILE 113 HG23 -0.06 0.04 -0.16 -0.04 0.93 0.70 2af2A22 ILE 113 HD13 -0.11 0.01 -0.32 -0.04 0.88 0.41 2af2A22 GLY 114 H -0.08 0.66 0.34 -0.55 8.43 8.81 2af2A22 GLY 114 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 2af2A22 GLY 114 HA3 -0.04 0.07 0.43 -0.51 4.01 3.95 2af2A22 ARG 115 H -0.08 0.24 0.01 -0.55 8.46 8.08 2af2A22 ARG 115 HA -0.03 0.16 0.13 -0.75 4.34 3.84 2af2A22 ARG 115 HB2 -0.07 0.07 -0.05 -0.04 1.90 1.81 2af2A22 ARG 115 HB3 -0.04 -0.00 0.09 -0.04 1.80 1.81 2af2A22 ARG 115 HG2 -0.22 -0.12 -0.17 -0.04 1.67 1.12 2af2A22 ARG 115 HG3 -0.14 0.13 -0.59 -0.04 1.67 1.03 2af2A22 ARG 115 HD2 -0.07 -0.02 0.00 -0.04 3.22 3.09 2af2A22 ARG 115 HD3 -0.26 -0.11 0.08 -0.04 3.22 2.90 2af2A22 THR 116 H 0.04 0.22 0.12 -0.55 8.28 8.12 2af2A22 THR 116 HA -0.02 0.21 0.96 -0.75 4.39 4.78 2af2A22 THR 116 HB -0.07 -0.04 -0.03 -0.04 4.32 4.14 2af2A22 THR 116 HG23 -0.15 -0.00 -0.30 -0.04 1.22 0.72 2af2A22 LEU 117 H 0.01 0.62 0.29 -0.55 8.37 8.74 2af2A22 LEU 117 HA 0.08 0.26 0.97 -0.75 4.35 4.91 2af2A22 LEU 117 HB2 0.04 -0.02 -0.04 -0.04 1.64 1.58 2af2A22 LEU 117 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 2af2A22 LEU 117 HG 0.02 0.12 -0.19 -0.04 1.64 1.55 2af2A22 LEU 117 HD13 -0.06 -0.01 -0.29 -0.04 0.93 0.54 2af2A22 LEU 117 HD23 -0.10 -0.02 -0.21 -0.04 0.89 0.52 2af2A22 VAL 118 H 0.13 0.82 0.33 -0.55 8.24 8.98 2af2A22 VAL 118 HA 0.04 0.19 1.04 -0.75 4.13 4.64 2af2A22 VAL 118 HB 0.26 -0.09 -0.02 -0.04 2.12 2.23 2af2A22 VAL 118 HG13 0.39 0.02 -0.08 -0.04 0.97 1.26 2af2A22 VAL 118 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 2af2A22 VAL 119 H -0.01 0.73 0.34 -0.55 8.24 8.75 2af2A22 VAL 119 HA 0.15 0.22 0.94 -0.75 4.13 4.68 2af2A22 VAL 119 HB 0.17 -0.03 -0.12 -0.04 2.12 2.10 2af2A22 VAL 119 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 2af2A22 VAL 119 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.83 2af2A22 HIS 120 H 0.14 0.73 0.27 -0.55 8.41 9.00 2af2A22 HIS 120 HA 0.04 0.04 1.03 -0.75 4.63 4.98 2af2A22 HIS 120 HB2 0.02 -0.02 0.13 -0.04 3.26 3.36 2af2A22 HIS 120 HB3 0.08 0.13 0.18 -0.04 3.20 3.55 2af2A22 HIS 120 HD2 -0.34 0.03 -0.54 -0.04 6.97 6.07 2af2A22 HIS 120 HE1 0.19 0.00 -0.21 -0.04 7.75 7.68 2af2A22 GLU 121 H 0.11 0.61 0.24 -0.55 8.60 9.01 2af2A22 GLU 121 HA 0.24 0.09 0.30 -0.75 4.29 4.16 2af2A22 GLU 121 HB2 0.05 -0.06 -0.12 -0.04 2.09 1.91 2af2A22 GLU 121 HB3 0.08 0.00 -0.08 -0.04 1.99 1.96 2af2A22 GLU 121 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.21 2af2A22 GLU 121 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 2af2A22 LYS 122 H 0.14 0.15 -0.02 -0.55 8.42 8.14 2af2A22 LYS 122 HA -0.06 0.23 0.82 -0.75 4.32 4.56 2af2A22 LYS 122 HB2 0.06 -0.04 -0.05 -0.04 1.87 1.79 2af2A22 LYS 122 HB3 0.01 0.09 -0.04 -0.04 1.79 1.81 2af2A22 LYS 122 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 2af2A22 LYS 122 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 2af2A22 LYS 122 HD2 0.05 -0.13 -0.47 -0.04 1.69 1.10 2af2A22 LYS 122 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 2af2A22 LYS 122 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 2af2A22 LYS 122 HE3 -0.00 0.18 0.17 -0.04 2.99 3.29 2af2A22 ALA 123 H -0.08 0.09 0.06 -0.55 8.40 7.93 2af2A22 ALA 123 HA -0.08 -0.02 0.25 -0.75 4.34 3.74 2af2A22 ALA 123 HB3 -0.05 0.02 0.00 -0.04 1.41 1.34 2af2A22 ASP 124 H 0.02 0.11 -0.01 -0.55 8.40 7.98 2af2A22 ASP 124 HA 0.05 0.06 0.44 -0.75 4.63 4.42 2af2A22 ASP 124 HB2 0.14 0.02 0.02 -0.04 2.71 2.85 2af2A22 ASP 124 HB3 0.12 0.08 -0.13 -0.04 2.70 2.74 2af2A22 ASP 125 H 0.04 0.02 -0.12 -0.55 8.40 7.80 2af2A22 ASP 125 HA 0.02 0.17 0.62 -0.75 4.63 4.68 2af2A22 ASP 125 HB2 0.01 0.02 -0.02 -0.04 2.71 2.68 2af2A22 ASP 125 HB3 0.02 0.16 0.07 -0.04 2.70 2.91 2af2A22 LEU 126 H 0.07 0.10 0.00 -0.55 8.37 8.00 2af2A22 LEU 126 HA 0.19 0.02 0.30 -0.75 4.35 4.11 2af2A22 LEU 126 HB2 0.01 0.16 0.42 -0.04 1.64 2.19 2af2A22 LEU 126 HB3 -0.04 -0.12 0.22 -0.04 1.64 1.66 2af2A22 LEU 126 HG 0.11 -0.14 -0.57 -0.04 1.64 0.99 2af2A22 LEU 126 HD13 0.04 0.00 -0.09 -0.04 0.93 0.84 2af2A22 LEU 126 HD23 0.16 0.01 -0.14 -0.04 0.89 0.89 2af2A22 GLY 127 H 0.09 0.33 0.35 -0.55 8.43 8.65 2af2A22 GLY 127 HA2 0.03 0.11 0.50 -0.51 4.01 4.14 2af2A22 GLY 127 HA3 -0.03 0.17 0.60 -0.51 4.01 4.24 2af2A22 LYS 128 H 0.00 0.13 -0.31 -0.55 8.42 7.70 2af2A22 LYS 128 HA -0.01 0.15 0.70 -0.75 4.32 4.41 2af2A22 LYS 128 HB2 -0.01 0.10 0.06 -0.04 1.87 1.98 2af2A22 LYS 128 HB3 -0.01 -0.12 0.20 -0.04 1.79 1.82 2af2A22 LYS 128 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 2af2A22 LYS 128 HG3 -0.02 0.11 -0.10 -0.04 1.46 1.41 2af2A22 LYS 128 HD2 -0.03 -0.02 -0.25 -0.04 1.69 1.35 2af2A22 LYS 128 HD3 -0.02 0.07 -0.07 -0.04 1.68 1.62 2af2A22 LYS 128 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 2af2A22 LYS 128 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 2af2A22 GLY 129 H -0.00 0.20 0.12 -0.55 8.43 8.21 2af2A22 GLY 129 HA2 -0.00 0.08 0.33 -0.51 4.01 3.91 2af2A22 GLY 129 HA3 0.00 0.15 0.73 -0.51 4.01 4.37 2af2A22 GLY 130 H -0.00 0.03 -0.08 -0.55 8.43 7.83 2af2A22 GLY 130 HA2 -0.00 0.04 0.27 -0.51 4.01 3.80 2af2A22 GLY 130 HA3 -0.00 0.09 0.21 -0.51 4.01 3.80 2af2A22 ASN 131 H -0.01 0.12 -0.17 -0.55 8.53 7.93 2af2A22 ASN 131 HA -0.00 0.21 0.74 -0.75 4.76 4.95 2af2A22 ASN 131 HB2 -0.00 -0.08 0.08 -0.04 2.88 2.84 2af2A22 ASN 131 HB3 -0.00 0.23 -0.27 -0.04 2.79 2.70 2af2A22 ASN 131 HD21 -0.00 0.50 -0.33 -0.04 7.03 7.16 2af2A22 ASN 131 HD22 -0.00 -0.01 -0.10 -0.04 7.74 7.59 2af2A22 GLU 132 H -0.01 0.22 0.12 -0.55 8.60 8.39 2af2A22 GLU 132 HA -0.01 0.13 0.35 -0.75 4.29 4.01 2af2A22 GLU 132 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 2af2A22 GLU 132 HB3 -0.01 -0.06 0.17 -0.04 1.99 2.06 2af2A22 GLU 132 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.34 2af2A22 GLU 132 HG3 -0.01 -0.04 -0.24 -0.04 2.34 2.01 2af2A22 GLU 133 H -0.01 0.17 -0.09 -0.55 8.60 8.13 2af2A22 GLU 133 HA -0.04 0.07 0.23 -0.75 4.29 3.80 2af2A22 GLU 133 HB2 -0.01 0.09 0.04 -0.04 2.09 2.17 2af2A22 GLU 133 HB3 -0.03 -0.12 0.01 -0.04 1.99 1.81 2af2A22 GLU 133 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.29 2af2A22 GLU 133 HG3 0.00 0.11 -0.02 -0.04 2.34 2.39 2af2A22 SER 134 H -0.02 0.27 -0.68 -0.55 8.46 7.48 2af2A22 SER 134 HA -0.02 0.04 -0.07 -0.75 4.49 3.69 2af2A22 SER 134 HB2 -0.01 0.06 -0.43 -0.04 3.95 3.54 2af2A22 SER 134 HB3 -0.01 -0.10 -0.15 -0.04 3.93 3.63 2af2A22 THR 135 H -0.03 0.35 -0.13 -0.55 8.28 7.93 2af2A22 THR 135 HA -0.01 0.11 0.71 -0.75 4.39 4.45 2af2A22 THR 135 HB -0.02 0.03 0.05 -0.04 4.32 4.34 2af2A22 THR 135 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 2af2A22 LYS 136 H -0.06 0.01 -0.34 -0.55 8.42 7.47 2af2A22 LYS 136 HA -0.10 0.21 0.79 -0.75 4.32 4.46 2af2A22 LYS 136 HB2 -0.05 -0.11 -0.01 -0.04 1.87 1.65 2af2A22 LYS 136 HB3 -0.07 0.02 -0.04 -0.04 1.79 1.65 2af2A22 LYS 136 HG2 -0.03 -0.04 -0.09 -0.04 1.46 1.27 2af2A22 LYS 136 HG3 -0.04 0.04 -0.02 -0.04 1.46 1.40 2af2A22 LYS 136 HD2 -0.03 0.09 -0.49 -0.04 1.69 1.22 2af2A22 LYS 136 HD3 -0.03 0.11 -0.12 -0.04 1.68 1.60 2af2A22 LYS 136 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.89 2af2A22 LYS 136 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 2af2A22 THR 137 H -0.15 0.33 0.17 -0.55 8.28 8.08 2af2A22 THR 137 HA -0.53 0.25 0.76 -0.75 4.39 4.13 2af2A22 THR 137 HB -0.22 -0.03 -0.06 -0.04 4.32 3.97 2af2A22 THR 137 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.03 2af2A22 GLY 138 H -0.17 0.48 0.13 -0.55 8.43 8.33 2af2A22 GLY 138 HA2 0.11 0.24 0.54 -0.51 4.01 4.39 2af2A22 GLY 138 HA3 -0.20 0.14 0.68 -0.51 4.01 4.11 2af2A22 ASN 139 H -0.11 0.14 -0.13 -0.55 8.53 7.89 2af2A22 ASN 139 HA -0.02 -0.01 0.09 -0.75 4.76 4.06 2af2A22 ASN 139 HB2 -0.00 0.20 0.21 -0.04 2.88 3.24 2af2A22 ASN 139 HB3 0.01 -0.16 0.23 -0.04 2.79 2.83 2af2A22 ASN 139 HD21 0.01 0.06 0.04 -0.04 7.03 7.09 2af2A22 ASN 139 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2af2A22 ALA 140 H -0.05 0.07 -0.17 -0.55 8.40 7.71 2af2A22 ALA 140 HA 0.06 0.13 -0.04 -0.75 4.34 3.73 2af2A22 ALA 140 HB3 0.01 0.04 -0.02 -0.04 1.41 1.39 2af2A22 GLY 141 H 0.05 0.22 -0.51 -0.55 8.43 7.64 2af2A22 GLY 141 HA2 0.06 -0.01 0.31 -0.51 4.01 3.86 2af2A22 GLY 141 HA3 0.07 0.08 0.08 -0.51 4.01 3.73 2af2A22 SER 142 H 0.22 0.65 0.27 -0.55 8.46 9.05 2af2A22 SER 142 HA 0.09 0.09 0.59 -0.75 4.49 4.50 2af2A22 SER 142 HB2 0.08 -0.08 -0.08 -0.04 3.95 3.82 2af2A22 SER 142 HB3 0.04 0.05 -0.06 -0.04 3.93 3.92 2af2A22 ARG 143 H -0.01 0.25 0.15 -0.55 8.46 8.29 2af2A22 ARG 143 HA -0.45 0.14 1.06 -0.75 4.34 4.34 2af2A22 ARG 143 HB2 -0.49 0.08 0.03 -0.04 1.90 1.49 2af2A22 ARG 143 HB3 -0.37 -0.05 -0.09 -0.04 1.80 1.25 2af2A22 ARG 143 HG2 -0.08 0.03 -0.23 -0.04 1.67 1.35 2af2A22 ARG 143 HG3 -0.03 0.02 -0.06 -0.04 1.67 1.56 2af2A22 ARG 143 HD2 0.04 -0.03 0.01 -0.04 3.22 3.19 2af2A22 ARG 143 HD3 -0.01 -0.05 0.15 -0.04 3.22 3.26 2af2A22 LEU 144 H -0.16 0.46 0.31 -0.55 8.37 8.44 2af2A22 LEU 144 HA -0.05 0.17 0.82 -0.75 4.35 4.54 2af2A22 LEU 144 HB2 -0.04 0.03 0.02 -0.04 1.64 1.60 2af2A22 LEU 144 HB3 -0.04 -0.03 -0.11 -0.04 1.64 1.42 2af2A22 LEU 144 HG -0.07 0.01 -0.30 -0.04 1.64 1.24 2af2A22 LEU 144 HD13 -0.10 0.00 -0.26 -0.04 0.93 0.53 2af2A22 LEU 144 HD23 -0.06 0.00 -0.40 -0.04 0.89 0.39 2af2A22 ALA 145 H -0.10 0.30 0.21 -0.55 8.40 8.27 2af2A22 ALA 145 HA -0.04 0.20 0.41 -0.75 4.34 4.16 2af2A22 ALA 145 HB3 -0.03 0.01 -0.44 -0.04 1.41 0.92 2af2A22 CYS 146 H -0.03 0.73 0.28 -0.55 8.50 8.93 2af2A22 CYS 146 HA -0.01 0.17 0.62 -0.75 4.58 4.61 2af2A22 CYS 146 HB2 -0.10 -0.01 0.02 -0.04 2.97 2.83 2af2A22 CYS 146 HB3 -0.05 -0.02 0.10 -0.04 2.97 2.96 2af2A22 GLY 147 H -0.02 0.56 0.29 -0.55 8.43 8.70 2af2A22 GLY 147 HA2 -0.02 0.11 0.51 -0.51 4.01 4.11 2af2A22 GLY 147 HA3 -0.00 0.00 0.26 -0.51 4.01 3.76 2af2A22 VAL 148 H -0.02 0.17 0.17 -0.55 8.24 8.01 2af2A22 VAL 148 HA -0.02 0.13 0.85 -0.75 4.13 4.34 2af2A22 VAL 148 HB -0.03 0.10 0.12 -0.04 2.12 2.27 2af2A22 VAL 148 HG13 -0.02 -0.01 0.07 -0.04 0.97 0.97 2af2A22 VAL 148 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 2af2A22 ILE 149 H -0.04 0.74 0.42 -0.55 8.25 8.82 2af2A22 ILE 149 HA -0.01 0.21 0.62 -0.75 4.18 4.25 2af2A22 ILE 149 HB -0.16 -0.04 0.16 -0.04 1.89 1.82 2af2A22 ILE 149 HG12 -0.00 -0.00 -0.08 -0.04 1.49 1.37 2af2A22 ILE 149 HG13 -0.07 0.14 -0.01 -0.04 1.21 1.23 2af2A22 ILE 149 HG23 -0.23 -0.01 -0.27 -0.04 0.93 0.38 2af2A22 ILE 149 HD13 -0.17 -0.01 -0.16 -0.04 0.88 0.50 2af2A22 GLY 150 H -0.02 0.47 0.43 -0.55 8.43 8.76 2af2A22 GLY 150 HA2 -0.04 0.07 0.88 -0.51 4.01 4.41 2af2A22 GLY 150 HA3 -0.02 0.07 0.42 -0.51 4.01 3.97 2af2A22 ILE 151 H -0.02 0.13 0.23 -0.55 8.25 8.03 2af2A22 ILE 151 HA -0.03 0.06 0.79 -0.75 4.18 4.25 2af2A22 ILE 151 HB -0.02 0.01 0.15 -0.04 1.89 1.99 2af2A22 ILE 151 HG12 -0.02 0.05 0.03 -0.04 1.49 1.51 2af2A22 ILE 151 HG13 -0.02 -0.06 0.13 -0.04 1.21 1.22 2af2A22 ILE 151 HG23 -0.04 0.01 0.02 -0.04 0.93 0.88 2af2A22 ILE 151 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 2af2A22 ALA 152 H -0.01 0.11 0.40 -0.55 8.40 8.36 2af2A22 ALA 152 HA 0.00 0.07 0.32 -0.75 4.34 3.97 2af2A22 ALA 152 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2af2A22 GLN 153 H 0.00 0.38 0.35 -0.55 8.47 8.67 2af2A22 GLN 153 HA 0.01 0.23 0.36 -0.75 4.36 4.21 2af2A22 GLN 153 HB2 0.00 0.03 -0.36 -0.04 2.15 1.78 2af2A22 GLN 153 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 2af2A22 GLN 153 HG2 -0.01 -0.10 0.04 -0.04 2.40 2.29 2af2A22 GLN 153 HG3 -0.00 -0.05 -0.03 -0.04 2.39 2.26 2af2A22 GLN 153 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.87 2af2A22 GLN 153 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64