============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 14 1.000 -2.989 -15.697 17.908 -99.200 -91.000 PHE 31 1.000 -0.006 3.163 1.065 -99.200 -91.000 PHE 44 1.000 1.351 -9.955 0.041 -99.200 -91.000 HIS 55 0.900 9.174 5.563 6.669 -99.200 -91.000 PHE 73 1.000 -6.930 -3.446 -0.854 -99.200 -91.000 HIS 78 0.900 -1.265 -1.909 -8.675 -99.200 -91.000 PHE 97 1.000 6.527 -8.553 11.130 -99.200 -91.000 PHE 98 1.000 0.929 -13.752 4.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi2A5 GLY 1 HA2 -0.00 -0.04 0.07 -0.51 4.01 3.53 1wi2A5 GLY 1 HA3 -0.00 -0.11 0.19 -0.51 4.01 3.58 1wi2A5 SER 2 H -0.00 0.03 0.06 -0.55 8.46 8.01 1wi2A5 SER 2 HA -0.00 -0.05 0.41 -0.75 4.49 4.10 1wi2A5 SER 2 HB3 -0.00 0.01 0.21 -0.04 3.93 4.11 1wi2A5 SER 2 HB2 -0.00 0.08 -0.37 -0.04 3.95 3.61 1wi2A5 SER 3 H -0.00 0.25 0.17 -0.55 8.46 8.32 1wi2A5 SER 3 HA -0.00 0.09 0.35 -0.75 4.49 4.18 1wi2A5 SER 3 HB3 -0.00 0.36 -0.07 -0.04 3.93 4.17 1wi2A5 SER 3 HB2 -0.00 -0.11 0.08 -0.04 3.95 3.87 1wi2A5 GLY 4 H -0.00 0.15 -0.01 -0.55 8.43 8.02 1wi2A5 GLY 4 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 1wi2A5 GLY 4 HA3 -0.00 0.15 0.66 -0.51 4.01 4.31 1wi2A5 SER 5 H -0.00 0.15 -0.02 -0.55 8.46 8.04 1wi2A5 SER 5 HA -0.00 0.05 0.42 -0.75 4.49 4.20 1wi2A5 SER 5 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.00 1wi2A5 SER 5 HB2 -0.00 0.09 -0.34 -0.04 3.95 3.66 1wi2A5 SER 6 H -0.00 0.33 0.19 -0.55 8.46 8.42 1wi2A5 SER 6 HA -0.00 0.05 0.48 -0.75 4.49 4.26 1wi2A5 SER 6 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.88 1wi2A5 SER 6 HB2 -0.00 0.11 -0.17 -0.04 3.95 3.85 1wi2A5 GLY 7 H -0.00 0.09 0.10 -0.55 8.43 8.07 1wi2A5 GLY 7 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 1wi2A5 GLY 7 HA3 -0.01 0.01 0.34 -0.51 4.01 3.85 1wi2A5 ASN 8 H -0.01 0.01 0.06 -0.55 8.53 8.04 1wi2A5 ASN 8 HA -0.01 0.24 0.78 -0.75 4.76 5.02 1wi2A5 ASN 8 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.71 1wi2A5 ASN 8 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.98 1wi2A5 ASN 8 HD22 -0.00 0.55 0.26 -0.04 7.74 8.50 1wi2A5 ASN 8 HB2 -0.01 -0.06 0.00 -0.04 2.88 2.78 1wi2A5 ASN 9 H -0.01 0.01 0.12 -0.55 8.53 8.10 1wi2A5 ASN 9 HA -0.01 0.15 0.48 -0.75 4.76 4.62 1wi2A5 ASN 9 HB3 -0.01 -0.03 -0.13 -0.04 2.79 2.57 1wi2A5 ASN 9 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 1wi2A5 ASN 9 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.69 1wi2A5 ASN 9 HB2 -0.01 -0.05 -0.32 -0.04 2.88 2.46 1wi2A5 GLU 10 H -0.02 0.07 0.12 -0.55 8.60 8.23 1wi2A5 GLU 10 HA -0.02 -0.02 0.44 -0.75 4.29 3.93 1wi2A5 GLU 10 HB3 -0.03 0.07 0.24 -0.04 1.99 2.23 1wi2A5 GLU 10 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.28 1wi2A5 GLU 10 HB2 -0.02 0.02 -0.32 -0.04 2.09 1.73 1wi2A5 GLU 10 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1wi2A5 LEU 11 H -0.04 0.09 0.02 -0.55 8.37 7.90 1wi2A5 LEU 11 HA -0.06 0.33 0.90 -0.75 4.35 4.76 1wi2A5 LEU 11 HB3 -0.06 0.04 0.16 -0.04 1.64 1.74 1wi2A5 LEU 11 HG -0.03 -0.04 -0.44 -0.04 1.64 1.10 1wi2A5 LEU 11 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1wi2A5 LEU 11 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.82 1wi2A5 LEU 11 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.63 1wi2A5 THR 12 H -0.07 0.16 -0.30 -0.55 8.28 7.52 1wi2A5 THR 12 HA -0.16 0.06 0.70 -0.75 4.39 4.24 1wi2A5 THR 12 HB -0.06 0.01 0.08 -0.04 4.32 4.31 1wi2A5 THR 12 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 1wi2A5 GLN 13 H -0.28 -0.19 0.23 -0.55 8.47 7.68 1wi2A5 GLN 13 HA -0.15 0.15 0.53 -0.75 4.36 4.13 1wi2A5 GLN 13 HB3 -0.68 -0.04 -0.18 -0.04 2.02 1.08 1wi2A5 GLN 13 HG3 -0.38 -0.00 -0.36 -0.04 2.39 1.61 1wi2A5 GLN 13 HE21 0.19 -0.01 -0.11 -0.04 6.97 7.00 1wi2A5 GLN 13 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1wi2A5 GLN 13 HB2 -0.24 0.13 0.07 -0.04 2.15 2.06 1wi2A5 GLN 13 HG2 -0.17 -0.00 -0.07 -0.04 2.40 2.12 1wi2A5 PHE 14 H -0.69 0.01 0.23 -0.55 8.34 7.33 1wi2A5 PHE 14 HA 0.01 0.26 0.82 -0.75 4.62 4.95 1wi2A5 PHE 14 HB3 -0.01 0.07 -0.03 -0.04 3.06 3.05 1wi2A5 PHE 14 HD2 0.00 0.05 -0.27 -0.04 7.28 7.02 1wi2A5 PHE 14 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1wi2A5 PHE 14 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1wi2A5 PHE 14 HB2 0.01 0.03 0.16 -0.04 3.15 3.31 1wi2A5 LEU 15 H -0.01 -0.25 0.18 -0.55 8.37 7.73 1wi2A5 LEU 15 HA 0.21 0.11 0.52 -0.75 4.35 4.44 1wi2A5 LEU 15 HB3 0.05 0.13 0.11 -0.04 1.64 1.90 1wi2A5 LEU 15 HG -0.03 -0.18 0.14 -0.04 1.64 1.52 1wi2A5 LEU 15 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1wi2A5 LEU 15 HD23 0.15 0.03 0.04 -0.04 0.89 1.07 1wi2A5 LEU 15 HB2 0.01 -0.07 0.14 -0.04 1.64 1.68 1wi2A5 PRO 16 HA 0.07 0.14 0.56 -0.51 4.44 4.70 1wi2A5 PRO 16 HB3 0.05 0.03 0.05 -0.04 2.02 2.12 1wi2A5 PRO 16 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 1wi2A5 PRO 16 HD3 0.11 0.13 0.24 -0.04 3.65 4.08 1wi2A5 PRO 16 HB2 0.02 0.02 0.09 -0.04 2.28 2.37 1wi2A5 PRO 16 HG2 0.03 0.00 -0.01 -0.04 2.03 2.02 1wi2A5 PRO 16 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 1wi2A5 ARG 17 H 0.02 0.54 0.33 -0.55 8.46 8.79 1wi2A5 ARG 17 HA 0.01 0.16 0.83 -0.75 4.34 4.59 1wi2A5 ARG 17 HB3 0.02 0.08 -0.07 -0.04 1.80 1.78 1wi2A5 ARG 17 HG3 -0.01 -0.01 -0.14 -0.04 1.67 1.47 1wi2A5 ARG 17 HD3 0.06 -0.10 -0.10 -0.04 3.22 3.04 1wi2A5 ARG 17 HB2 0.00 0.02 -0.04 -0.04 1.90 1.84 1wi2A5 ARG 17 HG2 0.01 0.18 0.13 -0.04 1.67 1.95 1wi2A5 ARG 17 HD2 0.06 0.08 -0.16 -0.04 3.22 3.16 1wi2A5 ILE 18 H -0.01 0.20 0.11 -0.55 8.25 8.01 1wi2A5 ILE 18 HA -0.04 0.32 1.02 -0.75 4.18 4.73 1wi2A5 ILE 18 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 1wi2A5 ILE 18 HG13 -0.01 -0.00 -0.09 -0.04 1.21 1.06 1wi2A5 ILE 18 HG23 -0.03 0.00 -0.20 -0.04 0.93 0.66 1wi2A5 ILE 18 HD13 -0.03 0.02 -0.23 -0.04 0.88 0.60 1wi2A5 ILE 18 HG12 -0.01 -0.07 -0.37 -0.04 1.49 0.99 1wi2A5 VAL 19 H -0.06 0.51 0.16 -0.55 8.24 8.31 1wi2A5 VAL 19 HA -0.03 0.20 0.73 -0.75 4.13 4.27 1wi2A5 VAL 19 HB -0.09 -0.05 0.07 -0.04 2.12 2.02 1wi2A5 VAL 19 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 1wi2A5 VAL 19 HG23 -0.06 0.03 -0.22 -0.04 0.95 0.66 1wi2A5 THR 20 H -0.02 0.28 0.14 -0.55 8.28 8.14 1wi2A5 THR 20 HA -0.01 0.26 0.75 -0.75 4.39 4.63 1wi2A5 THR 20 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 1wi2A5 THR 20 HG23 -0.01 0.02 0.08 -0.04 1.22 1.27 1wi2A5 LEU 21 H 0.01 0.33 0.27 -0.55 8.37 8.44 1wi2A5 LEU 21 HA 0.02 0.23 0.92 -0.75 4.35 4.77 1wi2A5 LEU 21 HB3 0.06 -0.21 0.12 -0.04 1.64 1.58 1wi2A5 LEU 21 HG 0.07 -0.08 -0.09 -0.04 1.64 1.50 1wi2A5 LEU 21 HD13 0.02 0.03 -0.48 -0.04 0.93 0.46 1wi2A5 LEU 21 HD23 0.22 -0.05 -0.07 -0.04 0.89 0.95 1wi2A5 LEU 21 HB2 0.07 0.06 0.03 -0.04 1.64 1.75 1wi2A5 LYS 22 H 0.03 0.04 0.19 -0.55 8.42 8.12 1wi2A5 LYS 22 HA 0.01 0.31 0.94 -0.75 4.32 4.82 1wi2A5 LYS 22 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 1wi2A5 LYS 22 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.32 1wi2A5 LYS 22 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1wi2A5 LYS 22 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1wi2A5 LYS 22 HB2 0.01 -0.07 0.08 -0.04 1.87 1.85 1wi2A5 LYS 22 HG2 0.00 0.11 0.04 -0.04 1.46 1.58 1wi2A5 LYS 22 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1wi2A5 LYS 22 HE2 0.00 0.06 0.06 -0.04 2.99 3.08 1wi2A5 LYS 23 H 0.03 -0.18 0.01 -0.55 8.42 7.72 1wi2A5 LYS 23 HA -0.00 -0.06 0.41 -0.75 4.32 3.92 1wi2A5 LYS 23 HB3 -0.01 0.26 0.00 -0.04 1.79 2.00 1wi2A5 LYS 23 HG3 -0.03 0.09 0.10 -0.04 1.46 1.58 1wi2A5 LYS 23 HD3 0.02 -0.03 0.13 -0.04 1.68 1.75 1wi2A5 LYS 23 HE3 -0.28 -0.04 0.13 -0.04 2.99 2.76 1wi2A5 LYS 23 HB2 0.03 -0.19 0.13 -0.04 1.87 1.80 1wi2A5 LYS 23 HG2 -0.09 0.03 0.01 -0.04 1.46 1.37 1wi2A5 LYS 23 HD2 -0.05 -0.06 0.09 -0.04 1.69 1.63 1wi2A5 LYS 23 HE2 0.07 0.17 0.05 -0.04 2.99 3.24 1wi2A5 PRO 24 HA -0.01 0.29 0.63 -0.51 4.44 4.84 1wi2A5 PRO 24 HB3 -0.00 0.07 0.16 -0.04 2.02 2.21 1wi2A5 PRO 24 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 1wi2A5 PRO 24 HD3 -0.00 0.07 0.16 -0.04 3.65 3.83 1wi2A5 PRO 24 HB2 -0.01 -0.17 0.08 -0.04 2.28 2.14 1wi2A5 PRO 24 HG2 -0.01 -0.02 -0.08 -0.04 2.03 1.88 1wi2A5 PRO 24 HD2 -0.02 -0.08 0.19 -0.04 3.68 3.73 1wi2A5 PRO 25 HA -0.01 0.39 0.54 -0.51 4.44 4.85 1wi2A5 PRO 25 HB3 -0.01 0.13 0.10 -0.04 2.02 2.20 1wi2A5 PRO 25 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 1wi2A5 PRO 25 HD3 -0.01 0.21 0.28 -0.04 3.65 4.09 1wi2A5 PRO 25 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.21 1wi2A5 PRO 25 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.04 1wi2A5 PRO 25 HD2 -0.01 -0.00 0.24 -0.04 3.68 3.87 1wi2A5 GLY 26 H -0.01 0.07 -0.24 -0.55 8.43 7.71 1wi2A5 GLY 26 HA2 -0.01 0.21 0.72 -0.51 4.01 4.42 1wi2A5 GLY 26 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.77 1wi2A5 ALA 27 H -0.03 0.39 -0.55 -0.55 8.40 7.66 1wi2A5 ALA 27 HA -0.03 0.17 0.89 -0.75 4.34 4.62 1wi2A5 ALA 27 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1wi2A5 GLN 28 H -0.05 0.13 0.08 -0.55 8.47 8.09 1wi2A5 GLN 28 HA -0.06 0.23 0.77 -0.75 4.36 4.55 1wi2A5 GLN 28 HB3 -0.05 0.05 0.16 -0.04 2.02 2.14 1wi2A5 GLN 28 HG3 -0.03 0.00 -0.07 -0.04 2.39 2.26 1wi2A5 GLN 28 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1wi2A5 GLN 28 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 1wi2A5 GLN 28 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.11 1wi2A5 GLN 28 HG2 -0.03 0.06 0.01 -0.04 2.40 2.39 1wi2A5 LEU 29 H -0.11 -0.01 -0.41 -0.55 8.37 7.29 1wi2A5 LEU 29 HA -0.28 -0.06 0.36 -0.75 4.35 3.61 1wi2A5 LEU 29 HB3 -0.60 0.17 0.16 -0.04 1.64 1.33 1wi2A5 LEU 29 HG -1.18 -0.12 0.01 -0.04 1.64 0.31 1wi2A5 LEU 29 HD13 -0.18 -0.00 -0.09 -0.04 0.93 0.62 1wi2A5 LEU 29 HD23 -0.23 0.01 -0.05 -0.04 0.89 0.58 1wi2A5 LEU 29 HB2 -0.27 0.09 -0.48 -0.04 1.64 0.95 1wi2A5 GLY 30 H -0.23 0.08 0.14 -0.55 8.43 7.88 1wi2A5 GLY 30 HA2 -0.03 0.24 0.58 -0.51 4.01 4.29 1wi2A5 GLY 30 HA3 0.04 -0.17 0.45 -0.51 4.01 3.82 1wi2A5 PHE 31 H -0.43 0.31 -0.56 -0.55 8.34 7.11 1wi2A5 PHE 31 HA -0.00 0.09 0.52 -0.75 4.62 4.48 1wi2A5 PHE 31 HB3 0.00 -0.07 -0.09 -0.04 3.06 2.85 1wi2A5 PHE 31 HD2 0.01 -0.03 -0.42 -0.04 7.28 6.80 1wi2A5 PHE 31 HE2 0.00 -0.00 -0.12 -0.04 7.38 7.21 1wi2A5 PHE 31 HZ -0.02 0.06 -0.09 -0.04 7.32 7.24 1wi2A5 PHE 31 HB2 0.01 0.18 0.13 -0.04 3.15 3.42 1wi2A5 ASN 32 H 0.22 0.57 0.39 -0.55 8.53 9.16 1wi2A5 ASN 32 HA 0.09 0.27 1.03 -0.75 4.76 5.40 1wi2A5 ASN 32 HB3 0.14 0.10 0.05 -0.04 2.79 3.05 1wi2A5 ASN 32 HD21 0.05 -0.06 -0.09 -0.04 7.03 6.89 1wi2A5 ASN 32 HD22 0.03 0.05 -0.09 -0.04 7.74 7.68 1wi2A5 ASN 32 HB2 0.10 -0.11 0.09 -0.04 2.88 2.92 1wi2A5 ILE 33 H 0.13 0.22 0.21 -0.55 8.25 8.26 1wi2A5 ILE 33 HA 0.17 0.17 1.05 -0.75 4.18 4.81 1wi2A5 ILE 33 HB 0.09 0.06 0.03 -0.04 1.89 2.02 1wi2A5 ILE 33 HG13 -0.28 -0.05 0.11 -0.04 1.21 0.95 1wi2A5 ILE 33 HG23 0.26 0.02 -0.22 -0.04 0.93 0.94 1wi2A5 ILE 33 HD13 -0.36 -0.04 -0.03 -0.04 0.88 0.40 1wi2A5 ILE 33 HG12 -0.05 0.02 -0.06 -0.04 1.49 1.36 1wi2A5 ARG 34 H 0.18 0.46 0.40 -0.55 8.46 8.94 1wi2A5 ARG 34 HA 0.26 0.12 0.80 -0.75 4.34 4.76 1wi2A5 ARG 34 HB3 0.11 0.00 -0.15 -0.04 1.80 1.72 1wi2A5 ARG 34 HG3 0.14 -0.01 -0.25 -0.04 1.67 1.51 1wi2A5 ARG 34 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 1wi2A5 ARG 34 HB2 0.06 -0.05 0.10 -0.04 1.90 1.98 1wi2A5 ARG 34 HG2 0.13 0.10 -0.13 -0.04 1.67 1.73 1wi2A5 ARG 34 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.08 1wi2A5 GLY 35 H 0.08 0.04 0.17 -0.55 8.43 8.17 1wi2A5 GLY 35 HA2 0.07 -0.07 0.40 -0.51 4.01 3.90 1wi2A5 GLY 35 HA3 0.19 0.14 0.61 -0.51 4.01 4.44 1wi2A5 GLY 36 H 0.08 -0.13 0.05 -0.55 8.43 7.87 1wi2A5 GLY 36 HA2 0.02 0.07 -0.09 -0.51 4.01 3.50 1wi2A5 GLY 36 HA3 -0.01 0.22 0.41 -0.51 4.01 4.12 1wi2A5 LYS 37 H -0.00 0.20 -0.06 -0.55 8.42 8.00 1wi2A5 LYS 37 HA -0.01 0.10 0.41 -0.75 4.32 4.07 1wi2A5 LYS 37 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.70 1wi2A5 LYS 37 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.32 1wi2A5 LYS 37 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1wi2A5 LYS 37 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1wi2A5 LYS 37 HB2 0.01 -0.13 -0.17 -0.04 1.87 1.53 1wi2A5 LYS 37 HG2 0.00 0.11 0.30 -0.04 1.46 1.83 1wi2A5 LYS 37 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1wi2A5 LYS 37 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1wi2A5 ALA 38 H 0.00 0.03 0.04 -0.55 8.40 7.92 1wi2A5 ALA 38 HA -0.01 0.10 0.28 -0.75 4.34 3.96 1wi2A5 ALA 38 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.27 1wi2A5 SER 39 H 0.00 0.06 0.07 -0.55 8.46 8.04 1wi2A5 SER 39 HA 0.01 0.10 0.37 -0.75 4.49 4.21 1wi2A5 SER 39 HB3 0.01 -0.23 0.21 -0.04 3.93 3.89 1wi2A5 SER 39 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1wi2A5 GLN 40 H 0.02 -0.21 0.05 -0.55 8.47 7.78 1wi2A5 GLN 40 HA 0.02 0.25 0.61 -0.75 4.36 4.49 1wi2A5 GLN 40 HB3 0.04 0.02 0.03 -0.04 2.02 2.08 1wi2A5 GLN 40 HG3 0.02 -0.15 -0.66 -0.04 2.39 1.56 1wi2A5 GLN 40 HE21 0.02 0.07 0.03 -0.04 6.97 7.04 1wi2A5 GLN 40 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 1wi2A5 GLN 40 HB2 0.03 -0.12 0.01 -0.04 2.15 2.03 1wi2A5 GLN 40 HG2 0.02 0.18 0.18 -0.04 2.40 2.74 1wi2A5 LEU 41 H 0.04 -0.11 0.17 -0.55 8.37 7.93 1wi2A5 LEU 41 HA 0.10 0.09 0.38 -0.75 4.35 4.18 1wi2A5 LEU 41 HB3 0.07 -0.16 0.09 -0.04 1.64 1.59 1wi2A5 LEU 41 HG 0.09 0.07 0.14 -0.04 1.64 1.89 1wi2A5 LEU 41 HD13 0.02 0.01 0.06 -0.04 0.93 0.98 1wi2A5 LEU 41 HD23 0.02 0.01 0.08 -0.04 0.89 0.96 1wi2A5 LEU 41 HB2 0.04 -0.09 0.19 -0.04 1.64 1.73 1wi2A5 GLY 42 H 0.30 0.06 0.15 -0.55 8.43 8.39 1wi2A5 GLY 42 HA2 -0.03 0.26 0.82 -0.51 4.01 4.56 1wi2A5 GLY 42 HA3 -0.12 0.05 0.47 -0.51 4.01 3.90 1wi2A5 ILE 43 H -0.22 0.36 0.25 -0.55 8.25 8.09 1wi2A5 ILE 43 HA 0.04 0.34 0.80 -0.75 4.18 4.61 1wi2A5 ILE 43 HB 0.17 0.09 0.14 -0.04 1.89 2.25 1wi2A5 ILE 43 HG13 -0.71 -0.08 -0.06 -0.04 1.21 0.32 1wi2A5 ILE 43 HG23 0.17 -0.06 -0.07 -0.04 0.93 0.93 1wi2A5 ILE 43 HD13 -0.14 0.03 -0.18 -0.04 0.88 0.55 1wi2A5 ILE 43 HG12 -0.19 0.09 -0.14 -0.04 1.49 1.21 1wi2A5 PHE 44 H 0.16 0.39 0.33 -0.55 8.34 8.67 1wi2A5 PHE 44 HA -0.03 0.14 0.71 -0.75 4.62 4.68 1wi2A5 PHE 44 HB3 -0.02 0.02 -0.19 -0.04 3.06 2.83 1wi2A5 PHE 44 HD2 -0.05 0.09 -0.32 -0.04 7.28 6.97 1wi2A5 PHE 44 HE2 -0.25 -0.13 -0.02 -0.04 7.38 6.95 1wi2A5 PHE 44 HZ -0.45 -0.01 -0.01 -0.04 7.32 6.81 1wi2A5 PHE 44 HB2 -0.00 0.03 -0.09 -0.04 3.15 3.05 1wi2A5 ILE 45 H 0.06 0.52 0.07 -0.55 8.25 8.34 1wi2A5 ILE 45 HA 0.03 0.07 0.42 -0.75 4.18 3.95 1wi2A5 ILE 45 HB -0.02 -0.14 0.08 -0.04 1.89 1.77 1wi2A5 ILE 45 HG13 -0.14 -0.07 0.01 -0.04 1.21 0.98 1wi2A5 ILE 45 HG23 -0.05 -0.01 -0.41 -0.04 0.93 0.41 1wi2A5 ILE 45 HD13 -0.41 -0.01 -0.14 -0.04 0.88 0.28 1wi2A5 ILE 45 HG12 -0.10 0.16 0.04 -0.04 1.49 1.54 1wi2A5 SER 46 H 0.13 0.49 0.45 -0.55 8.46 8.98 1wi2A5 SER 46 HA 0.08 0.07 0.38 -0.75 4.49 4.26 1wi2A5 SER 46 HB3 0.14 -0.07 -0.52 -0.04 3.93 3.45 1wi2A5 SER 46 HB2 0.09 -0.02 -0.16 -0.04 3.95 3.83 1wi2A5 LYS 47 H 0.12 0.20 0.18 -0.55 8.42 8.37 1wi2A5 LYS 47 HA 0.04 0.22 0.72 -0.75 4.32 4.54 1wi2A5 LYS 47 HB3 0.06 -0.07 -0.04 -0.04 1.79 1.69 1wi2A5 LYS 47 HG3 0.02 -0.01 -0.11 -0.04 1.46 1.32 1wi2A5 LYS 47 HD3 0.00 -0.00 -0.07 -0.04 1.68 1.57 1wi2A5 LYS 47 HE3 -0.00 0.00 0.06 -0.04 2.99 3.01 1wi2A5 LYS 47 HB2 0.03 0.12 -0.15 -0.04 1.87 1.83 1wi2A5 LYS 47 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.20 1wi2A5 LYS 47 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1wi2A5 LYS 47 HE2 -0.02 0.08 -0.01 -0.04 2.99 3.00 1wi2A5 VAL 48 H 0.00 0.30 0.09 -0.55 8.24 8.09 1wi2A5 VAL 48 HA 0.14 0.18 1.12 -0.75 4.13 4.81 1wi2A5 VAL 48 HB -0.03 0.03 -0.04 -0.04 2.12 2.04 1wi2A5 VAL 48 HG13 0.06 0.05 -0.16 -0.04 0.97 0.88 1wi2A5 VAL 48 HG23 0.01 -0.01 -0.43 -0.04 0.95 0.49 1wi2A5 ILE 49 H 0.06 1.06 0.35 -0.55 8.25 9.16 1wi2A5 ILE 49 HA -0.04 0.15 0.45 -0.75 4.18 3.98 1wi2A5 ILE 49 HB 0.02 -0.16 0.15 -0.04 1.89 1.86 1wi2A5 ILE 49 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.16 1wi2A5 ILE 49 HG23 0.00 0.01 -0.20 -0.04 0.93 0.70 1wi2A5 ILE 49 HD13 -0.00 -0.01 -0.21 -0.04 0.88 0.61 1wi2A5 ILE 49 HG12 0.01 -0.06 -0.19 -0.04 1.49 1.21 1wi2A5 PRO 50 HA -0.73 0.11 0.50 -0.51 4.44 3.81 1wi2A5 PRO 50 HB3 -0.13 0.05 0.15 -0.04 2.02 2.06 1wi2A5 PRO 50 HG3 -0.05 0.05 0.11 -0.04 2.03 2.10 1wi2A5 PRO 50 HD3 -0.08 0.19 0.26 -0.04 3.65 3.99 1wi2A5 PRO 50 HB2 0.02 0.03 0.26 -0.04 2.28 2.54 1wi2A5 PRO 50 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 1wi2A5 PRO 50 HD2 -0.03 0.07 0.11 -0.04 3.68 3.78 1wi2A5 ASP 51 H 0.09 0.42 -0.29 -0.55 8.40 8.07 1wi2A5 ASP 51 HA 0.16 0.07 0.26 -0.75 4.63 4.37 1wi2A5 ASP 51 HB3 0.05 -0.06 0.15 -0.04 2.70 2.79 1wi2A5 ASP 51 HB2 0.05 0.04 -0.52 -0.04 2.71 2.25 1wi2A5 SER 52 H 0.18 0.16 0.22 -0.55 8.46 8.47 1wi2A5 SER 52 HA 0.06 0.34 1.01 -0.75 4.49 5.15 1wi2A5 SER 52 HB3 0.06 0.11 0.17 -0.04 3.93 4.23 1wi2A5 SER 52 HB2 0.11 -0.30 0.28 -0.04 3.95 4.01 1wi2A5 ASP 53 H 0.08 0.15 0.22 -0.55 8.40 8.30 1wi2A5 ASP 53 HA 0.05 0.23 0.48 -0.75 4.63 4.64 1wi2A5 ASP 53 HB3 0.05 0.09 0.14 -0.04 2.70 2.93 1wi2A5 ASP 53 HB2 0.08 -0.05 0.13 -0.04 2.71 2.83 1wi2A5 ALA 54 H 0.17 0.03 -0.00 -0.55 8.40 8.05 1wi2A5 ALA 54 HA 0.05 0.18 0.42 -0.75 4.34 4.23 1wi2A5 ALA 54 HB3 0.16 0.03 -0.02 -0.04 1.41 1.54 1wi2A5 HIS 55 H 0.19 0.00 -0.22 -0.55 8.41 7.84 1wi2A5 HIS 55 HA 0.01 0.17 0.35 -0.75 4.63 4.41 1wi2A5 HIS 55 HB3 0.03 0.02 0.10 -0.04 3.20 3.30 1wi2A5 HIS 55 HD2 0.01 0.11 0.08 -0.04 6.97 7.12 1wi2A5 HIS 55 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 1wi2A5 HIS 55 HB2 0.04 0.15 0.21 -0.04 3.26 3.63 1wi2A5 ARG 56 H 0.06 0.09 -0.70 -0.55 8.46 7.36 1wi2A5 ARG 56 HA -0.08 0.17 0.68 -0.75 4.34 4.36 1wi2A5 ARG 56 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1wi2A5 ARG 56 HG3 0.03 0.23 0.01 -0.04 1.67 1.90 1wi2A5 ARG 56 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1wi2A5 ARG 56 HB2 0.01 0.05 0.10 -0.04 1.90 2.02 1wi2A5 ARG 56 HG2 -0.05 -0.03 -0.13 -0.04 1.67 1.42 1wi2A5 ARG 56 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1wi2A5 ALA 57 H 0.02 0.21 -0.01 -0.55 8.40 8.08 1wi2A5 ALA 57 HA -0.00 0.06 0.44 -0.75 4.34 4.08 1wi2A5 ALA 57 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1wi2A5 GLY 58 H -0.01 0.27 -0.33 -0.55 8.43 7.82 1wi2A5 GLY 58 HA2 -0.02 0.07 0.11 -0.51 4.01 3.66 1wi2A5 GLY 58 HA3 -0.02 0.16 0.80 -0.51 4.01 4.43 1wi2A5 LEU 59 H 0.00 0.35 0.07 -0.55 8.37 8.24 1wi2A5 LEU 59 HA -0.09 0.12 0.65 -0.75 4.35 4.28 1wi2A5 LEU 59 HB3 -0.11 -0.03 -0.24 -0.04 1.64 1.22 1wi2A5 LEU 59 HG -0.26 0.02 -0.09 -0.04 1.64 1.26 1wi2A5 LEU 59 HD13 -0.14 0.01 -0.26 -0.04 0.93 0.50 1wi2A5 LEU 59 HD23 -0.62 -0.02 -0.13 -0.04 0.89 0.08 1wi2A5 LEU 59 HB2 -0.07 -0.01 -0.15 -0.04 1.64 1.38 1wi2A5 GLN 60 H -0.08 0.19 0.10 -0.55 8.47 8.14 1wi2A5 GLN 60 HA 0.00 0.14 0.64 -0.75 4.36 4.39 1wi2A5 GLN 60 HB3 -0.02 0.11 -0.29 -0.04 2.02 1.78 1wi2A5 GLN 60 HG3 -0.15 -0.09 -0.25 -0.04 2.39 1.86 1wi2A5 GLN 60 HE21 -0.09 0.06 -0.16 -0.04 6.97 6.74 1wi2A5 GLN 60 HE22 -0.04 -0.00 -0.08 -0.04 7.69 7.52 1wi2A5 GLN 60 HB2 -0.02 0.08 -0.06 -0.04 2.15 2.10 1wi2A5 GLN 60 HG2 -0.16 0.01 -0.09 -0.04 2.40 2.12 1wi2A5 GLU 61 H -0.00 0.17 0.03 -0.55 8.60 8.25 1wi2A5 GLU 61 HA 0.01 0.13 0.31 -0.75 4.29 3.99 1wi2A5 GLU 61 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1wi2A5 GLU 61 HG3 0.01 -0.22 -0.07 -0.04 2.34 2.02 1wi2A5 GLU 61 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1wi2A5 GLU 61 HG2 0.02 0.35 -0.10 -0.04 2.34 2.58 1wi2A5 GLY 62 H 0.04 0.13 0.29 -0.55 8.43 8.34 1wi2A5 GLY 62 HA2 0.08 0.02 0.29 -0.51 4.01 3.89 1wi2A5 GLY 62 HA3 0.03 0.14 0.75 -0.51 4.01 4.42 1wi2A5 ASP 63 H -0.03 0.69 0.24 -0.55 8.40 8.75 1wi2A5 ASP 63 HA -0.06 -0.01 0.41 -0.75 4.63 4.23 1wi2A5 ASP 63 HB3 -0.10 0.02 -0.05 -0.04 2.70 2.52 1wi2A5 ASP 63 HB2 -0.09 -0.02 0.23 -0.04 2.71 2.78 1wi2A5 GLN 64 H 0.03 0.19 0.26 -0.55 8.47 8.41 1wi2A5 GLN 64 HA -0.47 0.14 0.66 -0.75 4.36 3.94 1wi2A5 GLN 64 HB3 -0.14 0.07 0.19 -0.04 2.02 2.09 1wi2A5 GLN 64 HG3 -0.75 0.07 0.01 -0.04 2.39 1.68 1wi2A5 GLN 64 HE21 -0.51 0.05 -0.02 -0.04 6.97 6.45 1wi2A5 GLN 64 HE22 -0.40 -0.02 0.01 -0.04 7.69 7.24 1wi2A5 GLN 64 HB2 -0.48 0.06 0.15 -0.04 2.15 1.84 1wi2A5 GLN 64 HG2 -0.34 -0.10 -0.29 -0.04 2.40 1.62 1wi2A5 VAL 65 H -0.42 0.57 0.11 -0.55 8.24 7.95 1wi2A5 VAL 65 HA -0.16 0.14 0.79 -0.75 4.13 4.14 1wi2A5 VAL 65 HB 0.06 -0.01 0.01 -0.04 2.12 2.15 1wi2A5 VAL 65 HG13 -0.37 -0.01 -0.26 -0.04 0.97 0.29 1wi2A5 VAL 65 HG23 -0.11 -0.01 -0.27 -0.04 0.95 0.52 1wi2A5 LEU 66 H -0.11 0.62 0.24 -0.55 8.37 8.57 1wi2A5 LEU 66 HA -0.08 0.03 0.41 -0.75 4.35 3.96 1wi2A5 LEU 66 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.57 1wi2A5 LEU 66 HG -0.04 0.02 0.02 -0.04 1.64 1.60 1wi2A5 LEU 66 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1wi2A5 LEU 66 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1wi2A5 LEU 66 HB2 -0.05 0.09 0.29 -0.04 1.64 1.93 1wi2A5 ALA 67 H -0.10 0.18 0.21 -0.55 8.40 8.14 1wi2A5 ALA 67 HA -0.02 0.11 0.85 -0.75 4.34 4.51 1wi2A5 ALA 67 HB3 -0.03 0.02 -0.17 -0.04 1.41 1.18 1wi2A5 VAL 68 H -0.17 1.29 0.00 -0.55 8.24 8.81 1wi2A5 VAL 68 HA -0.30 -0.02 0.76 -0.75 4.13 3.82 1wi2A5 VAL 68 HB -1.21 0.08 -0.06 -0.04 2.12 0.89 1wi2A5 VAL 68 HG13 -0.23 -0.01 -0.19 -0.04 0.97 0.50 1wi2A5 VAL 68 HG23 -1.48 0.04 -0.34 -0.04 0.95 -0.88 1wi2A5 ASN 69 H -0.11 0.35 -0.21 -0.55 8.53 8.02 1wi2A5 ASN 69 HA -0.04 0.10 0.30 -0.75 4.76 4.36 1wi2A5 ASN 69 HB3 -0.01 -0.00 0.24 -0.04 2.79 2.97 1wi2A5 ASN 69 HD21 -0.02 0.60 0.11 -0.04 7.03 7.68 1wi2A5 ASN 69 HD22 -0.02 -0.07 0.02 -0.04 7.74 7.63 1wi2A5 ASN 69 HB2 -0.03 0.20 -0.14 -0.04 2.88 2.87 1wi2A5 ASP 70 H -0.04 0.11 -0.22 -0.55 8.40 7.70 1wi2A5 ASP 70 HA -0.01 -0.01 0.26 -0.75 4.63 4.11 1wi2A5 ASP 70 HB3 0.00 0.11 0.34 -0.04 2.70 3.11 1wi2A5 ASP 70 HB2 -0.01 -0.02 -0.38 -0.04 2.71 2.26 1wi2A5 VAL 71 H 0.01 0.61 -0.60 -0.55 8.24 7.71 1wi2A5 VAL 71 HA 0.04 -0.05 0.38 -0.75 4.13 3.75 1wi2A5 VAL 71 HB 0.10 0.19 0.08 -0.04 2.12 2.46 1wi2A5 VAL 71 HG13 0.12 0.02 -0.05 -0.04 0.97 1.02 1wi2A5 VAL 71 HG23 0.04 0.03 0.08 -0.04 0.95 1.06 1wi2A5 ASP 72 H 0.06 0.08 0.22 -0.55 8.40 8.21 1wi2A5 ASP 72 HA 0.06 0.07 0.55 -0.75 4.63 4.55 1wi2A5 ASP 72 HB3 0.05 -0.12 0.01 -0.04 2.70 2.60 1wi2A5 ASP 72 HB2 0.04 0.02 0.20 -0.04 2.71 2.93 1wi2A5 PHE 73 H 0.15 0.79 0.44 -0.55 8.34 9.16 1wi2A5 PHE 73 HA -0.05 0.13 0.77 -0.75 4.62 4.72 1wi2A5 PHE 73 HB3 -0.12 0.07 0.13 -0.04 3.06 3.10 1wi2A5 PHE 73 HD2 -0.06 0.07 -0.38 -0.04 7.28 6.87 1wi2A5 PHE 73 HE2 -0.02 0.00 -0.13 -0.04 7.38 7.19 1wi2A5 PHE 73 HZ -0.02 0.17 0.03 -0.04 7.32 7.45 1wi2A5 PHE 73 HB2 -0.08 0.01 -0.40 -0.04 3.15 2.64 1wi2A5 GLN 74 H 0.04 0.04 0.00 -0.55 8.47 8.01 1wi2A5 GLN 74 HA -0.04 0.12 0.72 -0.75 4.36 4.39 1wi2A5 GLN 74 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 1wi2A5 GLN 74 HG3 0.00 -0.03 0.08 -0.04 2.39 2.40 1wi2A5 GLN 74 HE21 -0.06 0.01 0.10 -0.04 6.97 6.98 1wi2A5 GLN 74 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 1wi2A5 GLN 74 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 1wi2A5 GLN 74 HG2 -0.03 0.06 0.06 -0.04 2.40 2.45 1wi2A5 ASP 75 H -0.02 0.04 -0.29 -0.55 8.40 7.58 1wi2A5 ASP 75 HA -0.03 0.12 0.58 -0.75 4.63 4.55 1wi2A5 ASP 75 HB3 -0.01 0.19 -0.07 -0.04 2.70 2.78 1wi2A5 ASP 75 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.67 1wi2A5 ILE 76 H -0.11 0.30 -0.14 -0.55 8.25 7.75 1wi2A5 ILE 76 HA -0.08 0.14 0.59 -0.75 4.18 4.08 1wi2A5 ILE 76 HB -0.12 0.14 -0.16 -0.04 1.89 1.71 1wi2A5 ILE 76 HG13 -0.11 -0.15 0.12 -0.04 1.21 1.03 1wi2A5 ILE 76 HG23 -0.52 0.00 -0.19 -0.04 0.93 0.18 1wi2A5 ILE 76 HD13 -0.10 0.04 -0.09 -0.04 0.88 0.69 1wi2A5 ILE 76 HG12 -0.25 0.11 -0.10 -0.04 1.49 1.20 1wi2A5 GLU 77 H -0.08 0.13 0.09 -0.55 8.60 8.19 1wi2A5 GLU 77 HA -0.03 0.18 0.41 -0.75 4.29 4.09 1wi2A5 GLU 77 HB3 -0.01 -0.13 0.03 -0.04 1.99 1.84 1wi2A5 GLU 77 HG3 -0.02 0.10 0.01 -0.04 2.34 2.38 1wi2A5 GLU 77 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 1wi2A5 GLU 77 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 1wi2A5 HIS 78 H 0.08 0.21 0.15 -0.55 8.41 8.30 1wi2A5 HIS 78 HA -0.09 0.18 0.37 -0.75 4.63 4.33 1wi2A5 HIS 78 HB3 -0.02 -0.07 0.17 -0.04 3.20 3.23 1wi2A5 HIS 78 HD2 0.02 -0.04 -0.26 -0.04 6.97 6.65 1wi2A5 HIS 78 HE1 0.01 0.00 -0.02 -0.04 7.75 7.69 1wi2A5 HIS 78 HB2 -0.02 0.19 0.07 -0.04 3.26 3.46 1wi2A5 SER 79 H 0.13 0.12 -0.03 -0.55 8.46 8.13 1wi2A5 SER 79 HA 0.03 0.11 0.35 -0.75 4.49 4.22 1wi2A5 SER 79 HB3 0.02 0.06 -0.06 -0.04 3.93 3.92 1wi2A5 SER 79 HB2 0.05 -0.04 0.08 -0.04 3.95 3.99 1wi2A5 LYS 80 H -0.05 -0.00 -0.68 -0.55 8.42 7.14 1wi2A5 LYS 80 HA -0.03 0.07 0.41 -0.75 4.32 4.02 1wi2A5 LYS 80 HB3 -0.11 0.15 0.06 -0.04 1.79 1.84 1wi2A5 LYS 80 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1wi2A5 LYS 80 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.57 1wi2A5 LYS 80 HE3 -0.01 0.06 -0.00 -0.04 2.99 2.99 1wi2A5 LYS 80 HB2 -0.05 -0.09 0.05 -0.04 1.87 1.74 1wi2A5 LYS 80 HG2 -0.04 0.06 -0.09 -0.04 1.46 1.36 1wi2A5 LYS 80 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1wi2A5 LYS 80 HE2 -0.04 -0.09 0.04 -0.04 2.99 2.86 1wi2A5 ALA 81 H -0.22 0.62 -0.07 -0.55 8.40 8.18 1wi2A5 ALA 81 HA -0.06 0.03 0.26 -0.75 4.34 3.81 1wi2A5 ALA 81 HB3 -0.50 0.02 0.01 -0.04 1.41 0.90 1wi2A5 VAL 82 H -0.17 0.48 -0.34 -0.55 8.24 7.66 1wi2A5 VAL 82 HA -0.02 0.01 0.37 -0.75 4.13 3.74 1wi2A5 VAL 82 HB -0.11 0.07 0.16 -0.04 2.12 2.19 1wi2A5 VAL 82 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 1wi2A5 VAL 82 HG23 -0.31 0.03 0.02 -0.04 0.95 0.65 1wi2A5 GLU 83 H -0.03 0.60 0.04 -0.55 8.60 8.66 1wi2A5 GLU 83 HA -0.01 -0.00 0.36 -0.75 4.29 3.88 1wi2A5 GLU 83 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 1wi2A5 GLU 83 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1wi2A5 GLU 83 HB2 -0.01 0.08 0.23 -0.04 2.09 2.35 1wi2A5 GLU 83 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.27 1wi2A5 ILE 84 H 0.03 1.04 -0.13 -0.55 8.25 8.64 1wi2A5 ILE 84 HA 0.04 -0.05 0.27 -0.75 4.18 3.69 1wi2A5 ILE 84 HB 0.19 0.12 0.05 -0.04 1.89 2.20 1wi2A5 ILE 84 HG13 0.04 -0.00 -0.06 -0.04 1.21 1.15 1wi2A5 ILE 84 HG23 0.16 -0.01 -0.18 -0.04 0.93 0.85 1wi2A5 ILE 84 HD13 0.15 -0.03 -0.13 -0.04 0.88 0.84 1wi2A5 ILE 84 HG12 0.07 -0.04 -0.02 -0.04 1.49 1.46 1wi2A5 LEU 85 H 0.09 0.51 -0.24 -0.55 8.37 8.19 1wi2A5 LEU 85 HA 0.03 -0.05 0.32 -0.75 4.35 3.90 1wi2A5 LEU 85 HB3 0.03 -0.10 -0.03 -0.04 1.64 1.50 1wi2A5 LEU 85 HG 0.16 0.14 0.05 -0.04 1.64 1.95 1wi2A5 LEU 85 HD13 0.26 -0.04 -0.11 -0.04 0.93 1.00 1wi2A5 LEU 85 HD23 0.06 -0.04 -0.04 -0.04 0.89 0.82 1wi2A5 LEU 85 HB2 0.03 0.18 0.18 -0.04 1.64 1.99 1wi2A5 LYS 86 H -0.01 0.47 -0.06 -0.55 8.42 8.28 1wi2A5 LYS 86 HA -0.03 0.03 0.32 -0.75 4.32 3.89 1wi2A5 LYS 86 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 1wi2A5 LYS 86 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.34 1wi2A5 LYS 86 HD3 -0.03 0.05 0.00 -0.04 1.68 1.67 1wi2A5 LYS 86 HE3 -0.05 -0.06 -0.09 -0.04 2.99 2.74 1wi2A5 LYS 86 HB2 -0.01 -0.02 0.21 -0.04 1.87 2.00 1wi2A5 LYS 86 HG2 -0.05 0.06 0.00 -0.04 1.46 1.43 1wi2A5 LYS 86 HD2 -0.02 -0.08 -0.04 -0.04 1.69 1.50 1wi2A5 LYS 86 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.91 1wi2A5 THR 87 H 0.00 0.84 0.04 -0.55 8.28 8.61 1wi2A5 THR 87 HA -0.00 -0.05 0.36 -0.75 4.39 3.95 1wi2A5 THR 87 HB 0.01 -0.10 0.04 -0.04 4.32 4.23 1wi2A5 THR 87 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.11 1wi2A5 ALA 88 H 0.01 0.33 -0.92 -0.55 8.40 7.28 1wi2A5 ALA 88 HA 0.00 -0.10 0.62 -0.75 4.34 4.12 1wi2A5 ALA 88 HB3 0.01 0.00 0.05 -0.04 1.41 1.42 1wi2A5 ARG 89 H -0.00 0.18 0.18 -0.55 8.46 8.27 1wi2A5 ARG 89 HA -0.00 0.08 0.26 -0.75 4.34 3.93 1wi2A5 ARG 89 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.89 1wi2A5 ARG 89 HG3 -0.00 -0.15 0.16 -0.04 1.67 1.63 1wi2A5 ARG 89 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1wi2A5 ARG 89 HB2 -0.00 -0.04 0.02 -0.04 1.90 1.84 1wi2A5 ARG 89 HG2 -0.00 0.01 0.11 -0.04 1.67 1.74 1wi2A5 ARG 89 HD2 -0.00 0.00 -0.07 -0.04 3.22 3.11 1wi2A5 GLU 90 H -0.00 0.03 -0.35 -0.55 8.60 7.74 1wi2A5 GLU 90 HA 0.00 0.26 0.98 -0.75 4.29 4.78 1wi2A5 GLU 90 HB3 -0.00 -0.04 -0.10 -0.04 1.99 1.80 1wi2A5 GLU 90 HG3 -0.01 -0.01 -0.23 -0.04 2.34 2.06 1wi2A5 GLU 90 HB2 -0.00 0.06 0.04 -0.04 2.09 2.15 1wi2A5 GLU 90 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 1wi2A5 ILE 91 H 0.01 0.21 0.12 -0.55 8.25 8.04 1wi2A5 ILE 91 HA -0.01 0.13 0.64 -0.75 4.18 4.18 1wi2A5 ILE 91 HB 0.04 -0.18 0.17 -0.04 1.89 1.87 1wi2A5 ILE 91 HG13 0.02 0.32 -0.13 -0.04 1.21 1.38 1wi2A5 ILE 91 HG23 0.01 0.01 -0.03 -0.04 0.93 0.89 1wi2A5 ILE 91 HD13 0.09 -0.04 -0.03 -0.04 0.88 0.86 1wi2A5 ILE 91 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.47 1wi2A5 SER 92 H -0.06 0.08 0.05 -0.55 8.46 7.98 1wi2A5 SER 92 HA -0.04 0.19 0.42 -0.75 4.49 4.30 1wi2A5 SER 92 HB3 -0.04 -0.12 0.16 -0.04 3.93 3.88 1wi2A5 SER 92 HB2 -0.03 0.11 -0.38 -0.04 3.95 3.61 1wi2A5 MET 93 H -0.09 0.28 0.12 -0.55 8.47 8.23 1wi2A5 MET 93 HA -0.16 0.08 0.86 -0.75 4.52 4.55 1wi2A5 MET 93 HB3 -0.29 -0.10 0.13 -0.04 2.03 1.73 1wi2A5 MET 93 HG3 -0.13 -0.07 -0.02 -0.04 2.56 2.30 1wi2A5 MET 93 HE3 -0.23 -0.01 -0.13 -0.04 2.10 1.70 1wi2A5 MET 93 HB2 -0.28 0.15 0.10 -0.04 2.15 2.09 1wi2A5 MET 93 HG2 -0.14 -0.00 0.04 -0.04 2.63 2.49 1wi2A5 ARG 94 H -0.13 0.44 0.31 -0.55 8.46 8.53 1wi2A5 ARG 94 HA -0.06 0.43 1.27 -0.75 4.34 5.23 1wi2A5 ARG 94 HB3 -0.03 -0.06 0.13 -0.04 1.80 1.80 1wi2A5 ARG 94 HG3 -0.03 0.04 -0.18 -0.04 1.67 1.47 1wi2A5 ARG 94 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.05 1wi2A5 ARG 94 HB2 -0.05 -0.07 0.12 -0.04 1.90 1.86 1wi2A5 ARG 94 HG2 -0.01 0.00 -0.07 -0.04 1.67 1.55 1wi2A5 ARG 94 HD2 -0.01 0.00 -0.13 -0.04 3.22 3.05 1wi2A5 VAL 95 H -0.05 0.34 0.26 -0.55 8.24 8.25 1wi2A5 VAL 95 HA -0.07 0.29 1.06 -0.75 4.13 4.65 1wi2A5 VAL 95 HB -0.08 -0.04 0.03 -0.04 2.12 2.00 1wi2A5 VAL 95 HG13 -0.14 -0.03 -0.21 -0.04 0.97 0.56 1wi2A5 VAL 95 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.74 1wi2A5 ARG 96 H 0.01 0.30 0.17 -0.55 8.46 8.39 1wi2A5 ARG 96 HA 0.10 0.07 0.57 -0.75 4.34 4.32 1wi2A5 ARG 96 HB3 0.15 -0.02 -0.03 -0.04 1.80 1.86 1wi2A5 ARG 96 HG3 0.13 0.06 -0.07 -0.04 1.67 1.75 1wi2A5 ARG 96 HD3 0.18 -0.02 -0.09 -0.04 3.22 3.24 1wi2A5 ARG 96 HB2 0.08 0.03 -0.19 -0.04 1.90 1.78 1wi2A5 ARG 96 HG2 0.18 0.02 -0.07 -0.04 1.67 1.75 1wi2A5 ARG 96 HD2 0.11 -0.06 -0.04 -0.04 3.22 3.19 1wi2A5 PHE 97 H 0.26 0.16 0.09 -0.55 8.34 8.30 1wi2A5 PHE 97 HA 0.10 -0.04 0.35 -0.75 4.62 4.28 1wi2A5 PHE 97 HB3 0.04 0.02 0.06 -0.04 3.06 3.14 1wi2A5 PHE 97 HD2 0.04 -0.07 0.00 -0.04 7.28 7.22 1wi2A5 PHE 97 HE2 0.03 0.02 -0.00 -0.04 7.38 7.38 1wi2A5 PHE 97 HZ 0.03 0.04 -0.02 -0.04 7.32 7.32 1wi2A5 PHE 97 HB2 0.05 0.04 0.17 -0.04 3.15 3.38 1wi2A5 PHE 98 H 0.25 0.12 0.07 -0.55 8.34 8.23 1wi2A5 PHE 98 HA 0.15 0.19 0.92 -0.75 4.62 5.12 1wi2A5 PHE 98 HB3 0.24 0.10 0.27 -0.04 3.06 3.63 1wi2A5 PHE 98 HD2 0.13 0.07 0.06 -0.04 7.28 7.50 1wi2A5 PHE 98 HE2 0.10 -0.03 0.01 -0.04 7.38 7.42 1wi2A5 PHE 98 HZ 0.09 -0.02 0.01 -0.04 7.32 7.35 1wi2A5 PHE 98 HB2 0.14 0.04 0.15 -0.04 3.15 3.44 1wi2A5 SER 99 H 0.29 0.08 -0.15 -0.55 8.46 8.14 1wi2A5 SER 99 HA 0.19 -0.02 0.38 -0.75 4.49 4.29 1wi2A5 SER 99 HB3 0.06 0.01 0.07 -0.04 3.93 4.03 1wi2A5 SER 99 HB2 0.03 0.04 -0.26 -0.04 3.95 3.72 1wi2A5 GLY 100 H 0.22 0.07 0.09 -0.55 8.43 8.26 1wi2A5 GLY 100 HA2 0.07 0.22 0.90 -0.51 4.01 4.70 1wi2A5 GLY 100 HA3 0.06 0.04 0.30 -0.51 4.01 3.90 1wi2A5 PRO 101 HA 0.04 0.11 0.49 -0.51 4.44 4.56 1wi2A5 PRO 101 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1wi2A5 PRO 101 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 1wi2A5 PRO 101 HD3 0.02 0.19 0.24 -0.04 3.65 4.06 1wi2A5 PRO 101 HB2 0.02 -0.27 0.08 -0.04 2.28 2.06 1wi2A5 PRO 101 HG2 0.01 0.07 -0.05 -0.04 2.03 2.02 1wi2A5 PRO 101 HD2 0.02 0.28 0.17 -0.04 3.68 4.11 1wi2A5 SER 102 H 0.02 -0.08 0.18 -0.55 8.46 8.04 1wi2A5 SER 102 HA 0.04 0.32 0.97 -0.75 4.49 5.06 1wi2A5 SER 102 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 1wi2A5 SER 102 HB2 0.03 -0.02 0.10 -0.04 3.95 4.01 1wi2A5 SER 103 H 0.02 -0.01 0.18 -0.55 8.46 8.11 1wi2A5 SER 103 HA 0.01 0.29 0.94 -0.75 4.49 4.98 1wi2A5 SER 103 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 1wi2A5 SER 103 HB2 0.01 0.08 0.05 -0.04 3.95 4.06 1wi2A5 GLY 104 H 0.01 -0.18 -0.03 -0.55 8.43 7.68 1wi2A5 GLY 104 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 1wi2A5 GLY 104 HA3 0.00 0.24 0.42 -0.51 4.01 4.16