============================================================================= 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 -4.519 -17.933 15.194 -99.200 -91.000 PHE 31 1.000 -0.427 3.625 0.780 -99.200 -91.000 PHE 44 1.000 1.156 -9.917 0.397 -99.200 -91.000 HIS 55 0.900 9.463 6.168 6.733 -99.200 -91.000 PHE 73 1.000 -7.323 -3.468 -0.963 -99.200 -91.000 HIS 78 0.900 -1.078 -1.376 -8.385 -99.200 -91.000 PHE 97 1.000 4.341 -7.957 13.637 -99.200 -91.000 PHE 98 1.000 3.330 -12.534 3.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi2A6 GLY 1 HA2 0.00 -0.07 0.16 -0.51 4.01 3.60 1wi2A6 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 1wi2A6 SER 2 H 0.00 0.23 0.07 -0.55 8.46 8.21 1wi2A6 SER 2 HA 0.00 0.07 0.51 -0.75 4.49 4.32 1wi2A6 SER 2 HB3 0.00 0.07 -0.27 -0.04 3.93 3.70 1wi2A6 SER 2 HB2 0.00 -0.02 -0.27 -0.04 3.95 3.62 1wi2A6 SER 3 H 0.00 0.16 0.06 -0.55 8.46 8.14 1wi2A6 SER 3 HA -0.00 0.05 0.52 -0.75 4.49 4.31 1wi2A6 SER 3 HB3 -0.00 0.01 0.22 -0.04 3.93 4.12 1wi2A6 SER 3 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 1wi2A6 GLY 4 H -0.00 0.29 0.24 -0.55 8.43 8.42 1wi2A6 GLY 4 HA2 -0.00 -0.02 0.41 -0.51 4.01 3.89 1wi2A6 GLY 4 HA3 -0.00 0.10 0.60 -0.51 4.01 4.20 1wi2A6 SER 5 H 0.00 0.29 0.16 -0.55 8.46 8.36 1wi2A6 SER 5 HA 0.00 0.14 0.70 -0.75 4.49 4.58 1wi2A6 SER 5 HB3 0.00 0.03 -0.08 -0.04 3.93 3.85 1wi2A6 SER 5 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.87 1wi2A6 SER 6 H 0.00 0.17 0.08 -0.55 8.46 8.16 1wi2A6 SER 6 HA 0.00 0.02 0.41 -0.75 4.49 4.17 1wi2A6 SER 6 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 1wi2A6 SER 6 HB2 0.00 0.01 0.18 -0.04 3.95 4.09 1wi2A6 GLY 7 H 0.00 0.14 0.07 -0.55 8.43 8.10 1wi2A6 GLY 7 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1wi2A6 GLY 7 HA3 0.00 0.15 0.60 -0.51 4.01 4.26 1wi2A6 ASN 8 H 0.00 0.32 0.02 -0.55 8.53 8.33 1wi2A6 ASN 8 HA 0.00 0.16 1.01 -0.75 4.76 5.18 1wi2A6 ASN 8 HB3 0.00 0.04 0.08 -0.04 2.79 2.88 1wi2A6 ASN 8 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1wi2A6 ASN 8 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 1wi2A6 ASN 8 HB2 0.00 0.02 -0.05 -0.04 2.88 2.82 1wi2A6 ASN 9 H 0.00 0.03 0.08 -0.55 8.53 8.09 1wi2A6 ASN 9 HA -0.00 0.20 0.84 -0.75 4.76 5.05 1wi2A6 ASN 9 HB3 -0.00 0.04 -0.04 -0.04 2.79 2.74 1wi2A6 ASN 9 HD21 -0.00 -0.13 0.04 -0.04 7.03 6.90 1wi2A6 ASN 9 HD22 0.00 0.57 0.19 -0.04 7.74 8.46 1wi2A6 ASN 9 HB2 0.00 -0.04 -0.06 -0.04 2.88 2.74 1wi2A6 GLU 10 H 0.00 0.18 0.10 -0.55 8.60 8.34 1wi2A6 GLU 10 HA -0.00 0.10 0.57 -0.75 4.29 4.21 1wi2A6 GLU 10 HB3 -0.00 0.16 -0.14 -0.04 1.99 1.97 1wi2A6 GLU 10 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 1wi2A6 GLU 10 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.08 1wi2A6 GLU 10 HG2 -0.00 -0.06 0.16 -0.04 2.34 2.41 1wi2A6 LEU 11 H 0.01 0.20 -0.05 -0.55 8.37 7.98 1wi2A6 LEU 11 HA 0.01 0.20 0.72 -0.75 4.35 4.52 1wi2A6 LEU 11 HB3 0.01 0.08 -0.08 -0.04 1.64 1.61 1wi2A6 LEU 11 HG 0.02 -0.02 0.11 -0.04 1.64 1.71 1wi2A6 LEU 11 HD13 0.02 0.02 -0.01 -0.04 0.93 0.93 1wi2A6 LEU 11 HD23 0.01 -0.04 -0.15 -0.04 0.89 0.67 1wi2A6 LEU 11 HB2 0.02 0.05 0.07 -0.04 1.64 1.74 1wi2A6 THR 12 H -0.00 0.18 -0.00 -0.55 8.28 7.90 1wi2A6 THR 12 HA -0.01 -0.02 0.54 -0.75 4.39 4.15 1wi2A6 THR 12 HB -0.04 0.06 0.04 -0.04 4.32 4.34 1wi2A6 THR 12 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18 1wi2A6 GLN 13 H 0.00 -0.08 0.30 -0.55 8.47 8.14 1wi2A6 GLN 13 HA -0.06 0.13 0.56 -0.75 4.36 4.23 1wi2A6 GLN 13 HB3 0.06 0.09 -0.33 -0.04 2.02 1.80 1wi2A6 GLN 13 HG3 0.37 0.04 -0.19 -0.04 2.39 2.56 1wi2A6 GLN 13 HE21 0.08 0.00 -0.04 -0.04 6.97 6.98 1wi2A6 GLN 13 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1wi2A6 GLN 13 HB2 0.16 0.00 0.05 -0.04 2.15 2.32 1wi2A6 GLN 13 HG2 0.13 -0.06 0.05 -0.04 2.40 2.47 1wi2A6 PHE 14 H 0.12 0.11 0.16 -0.55 8.34 8.17 1wi2A6 PHE 14 HA -0.00 0.16 0.56 -0.75 4.62 4.58 1wi2A6 PHE 14 HB3 0.01 0.01 0.22 -0.04 3.06 3.26 1wi2A6 PHE 14 HD2 0.00 -0.09 -0.15 -0.04 7.28 7.00 1wi2A6 PHE 14 HE2 0.00 -0.03 0.01 -0.04 7.38 7.32 1wi2A6 PHE 14 HZ -0.00 -0.03 0.02 -0.04 7.32 7.27 1wi2A6 PHE 14 HB2 0.00 -0.04 -0.05 -0.04 3.15 3.02 1wi2A6 LEU 15 H 0.01 0.06 0.15 -0.55 8.37 8.04 1wi2A6 LEU 15 HA 0.06 0.26 0.98 -0.75 4.35 4.89 1wi2A6 LEU 15 HB3 0.01 0.14 0.06 -0.04 1.64 1.82 1wi2A6 LEU 15 HG 0.05 -0.19 -0.03 -0.04 1.64 1.43 1wi2A6 LEU 15 HD13 0.01 0.04 -0.07 -0.04 0.93 0.87 1wi2A6 LEU 15 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 1wi2A6 LEU 15 HB2 0.01 -0.07 0.08 -0.04 1.64 1.62 1wi2A6 PRO 16 HA 0.03 0.00 0.62 -0.51 4.44 4.58 1wi2A6 PRO 16 HB3 0.03 -0.08 -0.16 -0.04 2.02 1.78 1wi2A6 PRO 16 HG3 0.02 0.01 0.00 -0.04 2.03 2.03 1wi2A6 PRO 16 HD3 0.04 0.20 0.24 -0.04 3.65 4.09 1wi2A6 PRO 16 HB2 0.00 0.12 -0.09 -0.04 2.28 2.27 1wi2A6 PRO 16 HG2 0.00 -0.02 0.00 -0.04 2.03 1.98 1wi2A6 PRO 16 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 1wi2A6 ARG 17 H 0.03 0.28 0.37 -0.55 8.46 8.59 1wi2A6 ARG 17 HA -0.01 0.11 0.59 -0.75 4.34 4.27 1wi2A6 ARG 17 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 1wi2A6 ARG 17 HG3 0.02 0.04 -0.36 -0.04 1.67 1.33 1wi2A6 ARG 17 HD3 0.11 0.08 -0.07 -0.04 3.22 3.30 1wi2A6 ARG 17 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 1wi2A6 ARG 17 HG2 0.05 0.09 -0.15 -0.04 1.67 1.62 1wi2A6 ARG 17 HD2 0.15 -0.04 -0.19 -0.04 3.22 3.10 1wi2A6 ILE 18 H -0.01 0.16 0.20 -0.55 8.25 8.05 1wi2A6 ILE 18 HA -0.04 0.27 1.02 -0.75 4.18 4.68 1wi2A6 ILE 18 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 1wi2A6 ILE 18 HG13 -0.02 -0.01 -0.04 -0.04 1.21 1.10 1wi2A6 ILE 18 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.71 1wi2A6 ILE 18 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 1wi2A6 ILE 18 HG12 -0.02 -0.00 -0.39 -0.04 1.49 1.03 1wi2A6 VAL 19 H -0.06 0.54 0.10 -0.55 8.24 8.27 1wi2A6 VAL 19 HA -0.04 0.21 0.85 -0.75 4.13 4.40 1wi2A6 VAL 19 HB -0.10 -0.08 0.01 -0.04 2.12 1.92 1wi2A6 VAL 19 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.65 1wi2A6 VAL 19 HG23 -0.03 0.04 -0.40 -0.04 0.95 0.51 1wi2A6 THR 20 H -0.03 0.18 0.06 -0.55 8.28 7.93 1wi2A6 THR 20 HA -0.04 0.32 0.91 -0.75 4.39 4.83 1wi2A6 THR 20 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1wi2A6 THR 20 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 1wi2A6 LEU 21 H -0.03 0.46 0.35 -0.55 8.37 8.60 1wi2A6 LEU 21 HA -0.01 0.21 0.89 -0.75 4.35 4.69 1wi2A6 LEU 21 HB3 0.04 -0.01 -0.00 -0.04 1.64 1.62 1wi2A6 LEU 21 HG -0.07 0.13 -0.25 -0.04 1.64 1.41 1wi2A6 LEU 21 HD13 -0.25 0.02 -0.16 -0.04 0.93 0.49 1wi2A6 LEU 21 HD23 -0.05 -0.03 -0.25 -0.04 0.89 0.52 1wi2A6 LEU 21 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 1wi2A6 LYS 22 H 0.03 0.14 0.13 -0.55 8.42 8.16 1wi2A6 LYS 22 HA 0.02 0.20 1.01 -0.75 4.32 4.80 1wi2A6 LYS 22 HB3 0.01 0.04 0.02 -0.04 1.79 1.82 1wi2A6 LYS 22 HG3 0.01 0.01 -0.07 -0.04 1.46 1.36 1wi2A6 LYS 22 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1wi2A6 LYS 22 HE3 -0.00 -0.03 -0.10 -0.04 2.99 2.82 1wi2A6 LYS 22 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1wi2A6 LYS 22 HG2 0.00 -0.12 -0.61 -0.04 1.46 0.69 1wi2A6 LYS 22 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 1wi2A6 LYS 22 HE2 -0.00 0.03 -0.32 -0.04 2.99 2.66 1wi2A6 LYS 23 H 0.03 0.32 0.15 -0.55 8.42 8.36 1wi2A6 LYS 23 HA 0.04 0.18 1.03 -0.75 4.32 4.82 1wi2A6 LYS 23 HB3 0.04 0.16 0.15 -0.04 1.79 2.10 1wi2A6 LYS 23 HG3 0.02 0.22 -0.33 -0.04 1.46 1.33 1wi2A6 LYS 23 HD3 0.03 0.06 -0.20 -0.04 1.68 1.54 1wi2A6 LYS 23 HE3 0.00 0.13 -0.12 -0.04 2.99 2.97 1wi2A6 LYS 23 HB2 0.07 -0.11 -0.05 -0.04 1.87 1.74 1wi2A6 LYS 23 HG2 0.02 0.09 -0.06 -0.04 1.46 1.47 1wi2A6 LYS 23 HD2 0.01 -0.07 -0.37 -0.04 1.69 1.22 1wi2A6 LYS 23 HE2 -0.01 -0.13 -0.15 -0.04 2.99 2.66 1wi2A6 PRO 24 HA 0.01 0.12 0.50 -0.51 4.44 4.57 1wi2A6 PRO 24 HB3 0.01 -0.01 0.07 -0.04 2.02 2.06 1wi2A6 PRO 24 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1wi2A6 PRO 24 HD3 0.03 0.27 0.16 -0.04 3.65 4.06 1wi2A6 PRO 24 HB2 0.01 0.12 -0.00 -0.04 2.28 2.37 1wi2A6 PRO 24 HG2 0.01 -0.01 0.00 -0.04 2.03 1.99 1wi2A6 PRO 24 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 1wi2A6 PRO 25 HA 0.01 0.09 0.58 -0.51 4.44 4.60 1wi2A6 PRO 25 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 1wi2A6 PRO 25 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1wi2A6 PRO 25 HD3 0.01 0.13 0.22 -0.04 3.65 3.97 1wi2A6 PRO 25 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1wi2A6 PRO 25 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1wi2A6 PRO 25 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1wi2A6 GLY 26 H 0.00 0.16 0.19 -0.55 8.43 8.24 1wi2A6 GLY 26 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 1wi2A6 GLY 26 HA3 0.00 0.04 0.44 -0.51 4.01 3.98 1wi2A6 ALA 27 H 0.00 0.20 -0.19 -0.55 8.40 7.86 1wi2A6 ALA 27 HA 0.00 0.18 0.79 -0.75 4.34 4.56 1wi2A6 ALA 27 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 1wi2A6 GLN 28 H 0.00 0.19 0.15 -0.55 8.47 8.27 1wi2A6 GLN 28 HA -0.03 0.22 0.98 -0.75 4.36 4.78 1wi2A6 GLN 28 HB3 -0.02 0.07 -0.07 -0.04 2.02 1.96 1wi2A6 GLN 28 HG3 -0.00 -0.06 -0.13 -0.04 2.39 2.16 1wi2A6 GLN 28 HE21 0.01 -0.02 0.09 -0.04 6.97 7.00 1wi2A6 GLN 28 HE22 0.01 0.05 0.02 -0.04 7.69 7.72 1wi2A6 GLN 28 HB2 -0.03 -0.09 0.00 -0.04 2.15 1.99 1wi2A6 GLN 28 HG2 0.01 0.03 0.07 -0.04 2.40 2.46 1wi2A6 LEU 29 H -0.10 0.13 0.12 -0.55 8.37 7.97 1wi2A6 LEU 29 HA -0.06 0.15 0.37 -0.75 4.35 4.06 1wi2A6 LEU 29 HB3 -0.78 -0.23 0.25 -0.04 1.64 0.84 1wi2A6 LEU 29 HG -0.42 0.00 0.01 -0.04 1.64 1.18 1wi2A6 LEU 29 HD13 -0.10 0.03 -0.02 -0.04 0.93 0.80 1wi2A6 LEU 29 HD23 -0.86 0.02 0.03 -0.04 0.89 0.04 1wi2A6 LEU 29 HB2 -0.31 0.03 0.23 -0.04 1.64 1.55 1wi2A6 GLY 30 H -0.19 0.10 0.12 -0.55 8.43 7.92 1wi2A6 GLY 30 HA2 0.04 0.07 0.27 -0.51 4.01 3.87 1wi2A6 GLY 30 HA3 0.15 0.11 0.94 -0.51 4.01 4.69 1wi2A6 PHE 31 H -0.44 0.15 0.18 -0.55 8.34 7.69 1wi2A6 PHE 31 HA 0.01 0.08 0.74 -0.75 4.62 4.69 1wi2A6 PHE 31 HB3 0.01 -0.05 -0.11 -0.04 3.06 2.87 1wi2A6 PHE 31 HD2 0.01 -0.04 -0.39 -0.04 7.28 6.83 1wi2A6 PHE 31 HE2 0.01 0.07 -0.13 -0.04 7.38 7.28 1wi2A6 PHE 31 HZ -0.01 0.08 -0.08 -0.04 7.32 7.28 1wi2A6 PHE 31 HB2 0.01 0.17 0.05 -0.04 3.15 3.35 1wi2A6 ASN 32 H 0.16 0.97 0.33 -0.55 8.53 9.44 1wi2A6 ASN 32 HA 0.02 0.19 1.04 -0.75 4.76 5.26 1wi2A6 ASN 32 HB3 0.09 0.10 -0.04 -0.04 2.79 2.90 1wi2A6 ASN 32 HD21 0.03 -0.03 -0.15 -0.04 7.03 6.84 1wi2A6 ASN 32 HD22 0.01 0.03 -0.13 -0.04 7.74 7.61 1wi2A6 ASN 32 HB2 0.07 -0.09 0.09 -0.04 2.88 2.92 1wi2A6 ILE 33 H 0.14 0.18 0.20 -0.55 8.25 8.22 1wi2A6 ILE 33 HA 0.19 0.17 1.03 -0.75 4.18 4.81 1wi2A6 ILE 33 HB 0.14 0.10 0.06 -0.04 1.89 2.15 1wi2A6 ILE 33 HG13 -0.26 -0.07 0.09 -0.04 1.21 0.93 1wi2A6 ILE 33 HG23 0.27 0.01 -0.20 -0.04 0.93 0.96 1wi2A6 ILE 33 HD13 -0.26 0.01 -0.04 -0.04 0.88 0.55 1wi2A6 ILE 33 HG12 -0.16 0.00 -0.01 -0.04 1.49 1.28 1wi2A6 ARG 34 H 0.19 0.40 0.43 -0.55 8.46 8.92 1wi2A6 ARG 34 HA 0.22 0.11 0.77 -0.75 4.34 4.69 1wi2A6 ARG 34 HB3 0.08 0.02 -0.11 -0.04 1.80 1.75 1wi2A6 ARG 34 HG3 0.12 0.02 -0.17 -0.04 1.67 1.59 1wi2A6 ARG 34 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1wi2A6 ARG 34 HB2 0.04 -0.09 0.17 -0.04 1.90 1.98 1wi2A6 ARG 34 HG2 0.12 0.07 0.01 -0.04 1.67 1.83 1wi2A6 ARG 34 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1wi2A6 GLY 35 H 0.06 0.02 0.14 -0.55 8.43 8.11 1wi2A6 GLY 35 HA2 0.05 -0.11 0.44 -0.51 4.01 3.88 1wi2A6 GLY 35 HA3 0.14 0.22 0.55 -0.51 4.01 4.40 1wi2A6 GLY 36 H 0.06 -0.01 0.09 -0.55 8.43 8.02 1wi2A6 GLY 36 HA2 0.04 0.10 0.20 -0.51 4.01 3.85 1wi2A6 GLY 36 HA3 0.01 0.29 0.83 -0.51 4.01 4.63 1wi2A6 LYS 37 H 0.03 0.33 0.14 -0.55 8.42 8.37 1wi2A6 LYS 37 HA 0.00 0.14 0.48 -0.75 4.32 4.19 1wi2A6 LYS 37 HB3 0.01 0.09 -0.17 -0.04 1.79 1.67 1wi2A6 LYS 37 HG3 0.01 0.12 -0.20 -0.04 1.46 1.35 1wi2A6 LYS 37 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1wi2A6 LYS 37 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1wi2A6 LYS 37 HB2 0.00 -0.10 0.16 -0.04 1.87 1.89 1wi2A6 LYS 37 HG2 0.01 -0.06 -0.10 -0.04 1.46 1.26 1wi2A6 LYS 37 HD2 0.00 -0.12 0.00 -0.04 1.69 1.53 1wi2A6 LYS 37 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1wi2A6 ALA 38 H 0.00 0.09 0.09 -0.55 8.40 8.05 1wi2A6 ALA 38 HA 0.01 0.08 0.32 -0.75 4.34 3.99 1wi2A6 ALA 38 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1wi2A6 SER 39 H 0.01 -0.02 -0.11 -0.55 8.46 7.79 1wi2A6 SER 39 HA 0.01 -0.01 0.33 -0.75 4.49 4.07 1wi2A6 SER 39 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1wi2A6 SER 39 HB2 0.01 0.10 -0.10 -0.04 3.95 3.92 1wi2A6 GLN 40 H 0.02 0.03 0.20 -0.55 8.47 8.17 1wi2A6 GLN 40 HA 0.04 0.12 0.47 -0.75 4.36 4.24 1wi2A6 GLN 40 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 1wi2A6 GLN 40 HG3 0.03 0.07 0.12 -0.04 2.39 2.57 1wi2A6 GLN 40 HE21 0.02 0.05 0.07 -0.04 6.97 7.07 1wi2A6 GLN 40 HE22 0.02 -0.05 0.04 -0.04 7.69 7.65 1wi2A6 GLN 40 HB2 0.03 -0.08 0.23 -0.04 2.15 2.29 1wi2A6 GLN 40 HG2 0.03 -0.02 0.08 -0.04 2.40 2.45 1wi2A6 LEU 41 H 0.06 0.27 0.39 -0.55 8.37 8.54 1wi2A6 LEU 41 HA 0.09 0.12 0.70 -0.75 4.35 4.50 1wi2A6 LEU 41 HB3 0.07 -0.22 0.26 -0.04 1.64 1.71 1wi2A6 LEU 41 HG -0.02 -0.10 0.04 -0.04 1.64 1.52 1wi2A6 LEU 41 HD13 -0.10 0.04 0.10 -0.04 0.93 0.92 1wi2A6 LEU 41 HD23 -0.02 0.02 0.02 -0.04 0.89 0.88 1wi2A6 LEU 41 HB2 0.03 0.19 -0.13 -0.04 1.64 1.69 1wi2A6 GLY 42 H 0.26 0.16 0.20 -0.55 8.43 8.51 1wi2A6 GLY 42 HA2 0.10 0.33 0.45 -0.51 4.01 4.39 1wi2A6 GLY 42 HA3 0.17 0.02 0.32 -0.51 4.01 4.01 1wi2A6 ILE 43 H -0.03 0.20 0.03 -0.55 8.25 7.89 1wi2A6 ILE 43 HA 0.16 0.62 1.00 -0.75 4.18 5.20 1wi2A6 ILE 43 HB 0.27 0.05 0.15 -0.04 1.89 2.32 1wi2A6 ILE 43 HG13 -0.23 -0.10 0.02 -0.04 1.21 0.85 1wi2A6 ILE 43 HG23 0.26 -0.04 -0.06 -0.04 0.93 1.05 1wi2A6 ILE 43 HD13 -0.05 0.02 0.00 -0.04 0.88 0.81 1wi2A6 ILE 43 HG12 -0.01 0.06 -0.05 -0.04 1.49 1.46 1wi2A6 PHE 44 H 0.28 0.52 0.36 -0.55 8.34 8.94 1wi2A6 PHE 44 HA -0.05 0.19 0.86 -0.75 4.62 4.86 1wi2A6 PHE 44 HB3 -0.12 0.01 -0.21 -0.04 3.06 2.70 1wi2A6 PHE 44 HD2 -0.29 0.23 -0.36 -0.04 7.28 6.82 1wi2A6 PHE 44 HE2 -1.15 -0.03 -0.11 -0.04 7.38 6.05 1wi2A6 PHE 44 HZ -0.22 0.02 -0.11 -0.04 7.32 6.96 1wi2A6 PHE 44 HB2 -0.06 -0.03 -0.10 -0.04 3.15 2.92 1wi2A6 ILE 45 H 0.06 0.38 -0.03 -0.55 8.25 8.10 1wi2A6 ILE 45 HA 0.11 0.08 0.39 -0.75 4.18 4.02 1wi2A6 ILE 45 HB 0.03 -0.12 0.02 -0.04 1.89 1.78 1wi2A6 ILE 45 HG13 -0.05 -0.05 -0.02 -0.04 1.21 1.05 1wi2A6 ILE 45 HG23 0.04 -0.02 -0.33 -0.04 0.93 0.58 1wi2A6 ILE 45 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.56 1wi2A6 ILE 45 HG12 -0.03 0.17 0.04 -0.04 1.49 1.62 1wi2A6 SER 46 H 0.14 0.30 0.59 -0.55 8.46 8.94 1wi2A6 SER 46 HA 0.07 -0.01 0.25 -0.75 4.49 4.04 1wi2A6 SER 46 HB3 0.13 -0.06 -0.41 -0.04 3.93 3.54 1wi2A6 SER 46 HB2 0.07 -0.05 -0.11 -0.04 3.95 3.81 1wi2A6 LYS 47 H 0.10 0.37 0.15 -0.55 8.42 8.49 1wi2A6 LYS 47 HA 0.03 0.22 0.67 -0.75 4.32 4.48 1wi2A6 LYS 47 HB3 0.04 -0.09 -0.09 -0.04 1.79 1.61 1wi2A6 LYS 47 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 1wi2A6 LYS 47 HD3 -0.01 0.20 -0.20 -0.04 1.68 1.63 1wi2A6 LYS 47 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1wi2A6 LYS 47 HB2 0.03 0.06 -0.26 -0.04 1.87 1.65 1wi2A6 LYS 47 HG2 0.00 0.00 0.15 -0.04 1.46 1.58 1wi2A6 LYS 47 HD2 0.01 -0.11 -0.29 -0.04 1.69 1.26 1wi2A6 LYS 47 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 1wi2A6 VAL 48 H 0.00 0.31 0.12 -0.55 8.24 8.12 1wi2A6 VAL 48 HA 0.12 0.08 1.04 -0.75 4.13 4.61 1wi2A6 VAL 48 HB -0.04 0.03 -0.04 -0.04 2.12 2.03 1wi2A6 VAL 48 HG13 0.02 0.05 -0.19 -0.04 0.97 0.81 1wi2A6 VAL 48 HG23 0.04 -0.01 -0.50 -0.04 0.95 0.43 1wi2A6 ILE 49 H 0.08 1.03 0.40 -0.55 8.25 9.21 1wi2A6 ILE 49 HA -0.01 0.12 0.45 -0.75 4.18 3.99 1wi2A6 ILE 49 HB 0.06 -0.06 0.21 -0.04 1.89 2.06 1wi2A6 ILE 49 HG13 0.01 -0.08 -0.09 -0.04 1.21 1.02 1wi2A6 ILE 49 HG23 0.03 -0.00 -0.25 -0.04 0.93 0.66 1wi2A6 ILE 49 HD13 0.00 0.02 -0.13 -0.04 0.88 0.73 1wi2A6 ILE 49 HG12 0.03 -0.02 -0.39 -0.04 1.49 1.08 1wi2A6 PRO 50 HA -0.43 0.10 0.50 -0.51 4.44 4.11 1wi2A6 PRO 50 HB3 -0.11 0.04 0.15 -0.04 2.02 2.06 1wi2A6 PRO 50 HG3 -0.04 0.04 0.12 -0.04 2.03 2.10 1wi2A6 PRO 50 HD3 -0.05 0.19 0.27 -0.04 3.65 4.02 1wi2A6 PRO 50 HB2 0.02 0.03 0.26 -0.04 2.28 2.55 1wi2A6 PRO 50 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1wi2A6 PRO 50 HD2 -0.01 0.07 0.10 -0.04 3.68 3.80 1wi2A6 ASP 51 H 0.14 0.47 -0.19 -0.55 8.40 8.27 1wi2A6 ASP 51 HA 0.16 0.05 0.27 -0.75 4.63 4.36 1wi2A6 ASP 51 HB3 0.05 -0.05 0.23 -0.04 2.70 2.89 1wi2A6 ASP 51 HB2 0.06 -0.05 -0.41 -0.04 2.71 2.27 1wi2A6 SER 52 H 0.18 0.14 0.24 -0.55 8.46 8.46 1wi2A6 SER 52 HA 0.07 0.33 0.95 -0.75 4.49 5.09 1wi2A6 SER 52 HB3 0.08 0.05 0.04 -0.04 3.93 4.06 1wi2A6 SER 52 HB2 0.11 0.06 0.39 -0.04 3.95 4.47 1wi2A6 ASP 53 H 0.09 0.33 0.29 -0.55 8.40 8.56 1wi2A6 ASP 53 HA 0.04 0.17 0.51 -0.75 4.63 4.59 1wi2A6 ASP 53 HB3 0.04 -0.03 0.22 -0.04 2.70 2.89 1wi2A6 ASP 53 HB2 0.08 -0.04 0.13 -0.04 2.71 2.84 1wi2A6 ALA 54 H 0.13 0.14 -0.01 -0.55 8.40 8.10 1wi2A6 ALA 54 HA -0.05 0.14 0.41 -0.75 4.34 4.08 1wi2A6 ALA 54 HB3 0.01 0.03 -0.03 -0.04 1.41 1.37 1wi2A6 HIS 55 H 0.17 0.06 -0.16 -0.55 8.41 7.93 1wi2A6 HIS 55 HA 0.01 0.11 0.30 -0.75 4.63 4.29 1wi2A6 HIS 55 HB3 0.02 0.06 0.10 -0.04 3.20 3.33 1wi2A6 HIS 55 HD2 0.01 0.06 0.10 -0.04 6.97 7.09 1wi2A6 HIS 55 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 1wi2A6 HIS 55 HB2 0.03 0.21 0.24 -0.04 3.26 3.70 1wi2A6 ARG 56 H 0.06 0.10 -0.88 -0.55 8.46 7.19 1wi2A6 ARG 56 HA -0.06 0.15 0.78 -0.75 4.34 4.46 1wi2A6 ARG 56 HB3 -0.02 -0.03 0.05 -0.04 1.80 1.76 1wi2A6 ARG 56 HG3 0.01 0.21 0.03 -0.04 1.67 1.88 1wi2A6 ARG 56 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1wi2A6 ARG 56 HB2 0.00 0.10 0.14 -0.04 1.90 2.10 1wi2A6 ARG 56 HG2 -0.08 -0.04 -0.14 -0.04 1.67 1.37 1wi2A6 ARG 56 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 1wi2A6 ALA 57 H 0.01 0.33 0.21 -0.55 8.40 8.40 1wi2A6 ALA 57 HA -0.02 0.06 0.43 -0.75 4.34 4.06 1wi2A6 ALA 57 HB3 -0.05 -0.02 0.01 -0.04 1.41 1.31 1wi2A6 GLY 58 H 0.01 0.26 -0.58 -0.55 8.43 7.57 1wi2A6 GLY 58 HA2 0.01 0.06 0.13 -0.51 4.01 3.70 1wi2A6 GLY 58 HA3 0.01 0.13 0.68 -0.51 4.01 4.32 1wi2A6 LEU 59 H -0.01 0.28 -0.08 -0.55 8.37 8.02 1wi2A6 LEU 59 HA -0.04 0.06 0.33 -0.75 4.35 3.94 1wi2A6 LEU 59 HB3 -0.05 -0.04 -0.24 -0.04 1.64 1.26 1wi2A6 LEU 59 HG -0.15 -0.00 -0.10 -0.04 1.64 1.34 1wi2A6 LEU 59 HD13 -0.13 0.02 -0.23 -0.04 0.93 0.55 1wi2A6 LEU 59 HD23 -0.47 -0.02 -0.12 -0.04 0.89 0.23 1wi2A6 LEU 59 HB2 -0.07 -0.01 -0.09 -0.04 1.64 1.43 1wi2A6 GLN 60 H -0.03 0.16 0.09 -0.55 8.47 8.15 1wi2A6 GLN 60 HA 0.00 0.15 0.73 -0.75 4.36 4.49 1wi2A6 GLN 60 HB3 -0.02 0.15 -0.24 -0.04 2.02 1.87 1wi2A6 GLN 60 HG3 -0.05 -0.15 -0.13 -0.04 2.39 2.02 1wi2A6 GLN 60 HE21 -0.24 -0.11 -0.13 -0.04 6.97 6.46 1wi2A6 GLN 60 HE22 -0.62 0.03 -0.12 -0.04 7.69 6.94 1wi2A6 GLN 60 HB2 -0.03 0.04 -0.08 -0.04 2.15 2.04 1wi2A6 GLN 60 HG2 -0.05 0.02 -0.01 -0.04 2.40 2.32 1wi2A6 GLU 61 H 0.00 0.15 0.02 -0.55 8.60 8.23 1wi2A6 GLU 61 HA 0.03 0.22 0.34 -0.75 4.29 4.13 1wi2A6 GLU 61 HB3 0.02 0.03 0.04 -0.04 1.99 2.04 1wi2A6 GLU 61 HG3 0.01 -0.21 -0.05 -0.04 2.34 2.05 1wi2A6 GLU 61 HB2 0.01 -0.07 0.16 -0.04 2.09 2.14 1wi2A6 GLU 61 HG2 0.03 0.46 -0.08 -0.04 2.34 2.71 1wi2A6 GLY 62 H 0.06 0.08 0.20 -0.55 8.43 8.22 1wi2A6 GLY 62 HA2 0.10 -0.01 0.28 -0.51 4.01 3.87 1wi2A6 GLY 62 HA3 0.11 0.24 0.74 -0.51 4.01 4.59 1wi2A6 ASP 63 H 0.02 0.78 0.16 -0.55 8.40 8.81 1wi2A6 ASP 63 HA 0.03 0.02 0.41 -0.75 4.63 4.34 1wi2A6 ASP 63 HB3 -0.05 0.00 -0.04 -0.04 2.70 2.58 1wi2A6 ASP 63 HB2 -0.03 -0.04 0.21 -0.04 2.71 2.81 1wi2A6 GLN 64 H -0.01 0.19 0.42 -0.55 8.47 8.52 1wi2A6 GLN 64 HA -0.84 0.08 0.56 -0.75 4.36 3.39 1wi2A6 GLN 64 HB3 -0.07 -0.04 0.23 -0.04 2.02 2.10 1wi2A6 GLN 64 HG3 -0.59 0.14 -0.33 -0.04 2.39 1.57 1wi2A6 GLN 64 HE21 -0.19 0.02 -0.13 -0.04 6.97 6.63 1wi2A6 GLN 64 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 1wi2A6 GLN 64 HB2 -0.76 0.06 0.13 -0.04 2.15 1.54 1wi2A6 GLN 64 HG2 -0.17 -0.10 -0.20 -0.04 2.40 1.89 1wi2A6 VAL 65 H -0.42 0.86 0.36 -0.55 8.24 8.49 1wi2A6 VAL 65 HA -0.16 0.11 0.61 -0.75 4.13 3.94 1wi2A6 VAL 65 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 1wi2A6 VAL 65 HG13 -0.32 -0.03 -0.21 -0.04 0.97 0.37 1wi2A6 VAL 65 HG23 -0.08 -0.00 -0.15 -0.04 0.95 0.67 1wi2A6 LEU 66 H -0.10 0.45 0.36 -0.55 8.37 8.53 1wi2A6 LEU 66 HA -0.05 -0.03 0.35 -0.75 4.35 3.87 1wi2A6 LEU 66 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.53 1wi2A6 LEU 66 HG 0.01 -0.00 -0.11 -0.04 1.64 1.50 1wi2A6 LEU 66 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1wi2A6 LEU 66 HD23 -0.02 -0.07 -0.12 -0.04 0.89 0.64 1wi2A6 LEU 66 HB2 -0.04 0.15 0.05 -0.04 1.64 1.75 1wi2A6 ALA 67 H -0.10 0.30 0.21 -0.55 8.40 8.26 1wi2A6 ALA 67 HA -0.04 0.20 0.84 -0.75 4.34 4.59 1wi2A6 ALA 67 HB3 -0.02 -0.03 -0.18 -0.04 1.41 1.13 1wi2A6 VAL 68 H -0.21 0.74 0.26 -0.55 8.24 8.47 1wi2A6 VAL 68 HA -0.30 0.07 1.01 -0.75 4.13 4.15 1wi2A6 VAL 68 HB -0.91 0.06 0.07 -0.04 2.12 1.30 1wi2A6 VAL 68 HG13 -0.18 0.02 -0.16 -0.04 0.97 0.61 1wi2A6 VAL 68 HG23 -1.65 0.04 -0.26 -0.04 0.95 -0.97 1wi2A6 ASN 69 H -0.11 0.32 -0.10 -0.55 8.53 8.10 1wi2A6 ASN 69 HA -0.04 0.13 0.30 -0.75 4.76 4.40 1wi2A6 ASN 69 HB3 -0.00 0.04 0.20 -0.04 2.79 2.98 1wi2A6 ASN 69 HD21 -0.05 -0.20 -0.13 -0.04 7.03 6.61 1wi2A6 ASN 69 HD22 -0.02 0.33 0.15 -0.04 7.74 8.15 1wi2A6 ASN 69 HB2 -0.01 0.05 -0.42 -0.04 2.88 2.45 1wi2A6 ASP 70 H -0.06 -0.02 -0.51 -0.55 8.40 7.27 1wi2A6 ASP 70 HA -0.02 -0.03 0.13 -0.75 4.63 3.96 1wi2A6 ASP 70 HB3 0.00 0.07 0.30 -0.04 2.70 3.03 1wi2A6 ASP 70 HB2 -0.01 0.03 -0.50 -0.04 2.71 2.19 1wi2A6 VAL 71 H -0.02 0.06 -0.37 -0.55 8.24 7.37 1wi2A6 VAL 71 HA 0.06 0.18 0.93 -0.75 4.13 4.55 1wi2A6 VAL 71 HB 0.18 -0.05 0.12 -0.04 2.12 2.33 1wi2A6 VAL 71 HG13 0.14 -0.02 -0.07 -0.04 0.97 0.98 1wi2A6 VAL 71 HG23 0.05 -0.02 -0.28 -0.04 0.95 0.66 1wi2A6 ASP 72 H 0.07 0.21 0.10 -0.55 8.40 8.23 1wi2A6 ASP 72 HA 0.09 0.03 0.44 -0.75 4.63 4.43 1wi2A6 ASP 72 HB3 0.05 0.05 0.14 -0.04 2.70 2.89 1wi2A6 ASP 72 HB2 0.05 -0.01 0.07 -0.04 2.71 2.78 1wi2A6 PHE 73 H 0.21 0.43 0.52 -0.55 8.34 8.94 1wi2A6 PHE 73 HA -0.01 0.14 0.74 -0.75 4.62 4.73 1wi2A6 PHE 73 HB3 -0.06 0.06 0.00 -0.04 3.06 3.02 1wi2A6 PHE 73 HD2 -0.03 0.06 -0.21 -0.04 7.28 7.07 1wi2A6 PHE 73 HE2 -0.01 -0.00 -0.07 -0.04 7.38 7.26 1wi2A6 PHE 73 HZ -0.00 0.13 0.05 -0.04 7.32 7.46 1wi2A6 PHE 73 HB2 -0.04 0.10 0.02 -0.04 3.15 3.18 1wi2A6 GLN 74 H 0.09 0.11 0.17 -0.55 8.47 8.30 1wi2A6 GLN 74 HA 0.04 0.01 0.43 -0.75 4.36 4.08 1wi2A6 GLN 74 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1wi2A6 GLN 74 HG3 0.04 -0.02 0.13 -0.04 2.39 2.50 1wi2A6 GLN 74 HE21 0.03 -0.02 0.02 -0.04 6.97 6.97 1wi2A6 GLN 74 HE22 0.04 -0.00 0.01 -0.04 7.69 7.70 1wi2A6 GLN 74 HB2 0.04 -0.05 0.06 -0.04 2.15 2.16 1wi2A6 GLN 74 HG2 0.02 0.05 0.16 -0.04 2.40 2.59 1wi2A6 ASP 75 H 0.02 0.04 -0.99 -0.55 8.40 6.92 1wi2A6 ASP 75 HA 0.00 0.11 0.63 -0.75 4.63 4.63 1wi2A6 ASP 75 HB3 0.00 -0.04 0.06 -0.04 2.70 2.68 1wi2A6 ASP 75 HB2 0.02 -0.05 -0.25 -0.04 2.71 2.39 1wi2A6 ILE 76 H -0.08 0.33 0.05 -0.55 8.25 8.00 1wi2A6 ILE 76 HA -0.09 0.09 0.61 -0.75 4.18 4.03 1wi2A6 ILE 76 HB -0.20 0.22 -0.11 -0.04 1.89 1.76 1wi2A6 ILE 76 HG13 -0.15 -0.16 0.16 -0.04 1.21 1.02 1wi2A6 ILE 76 HG23 -0.75 0.06 -0.05 -0.04 0.93 0.15 1wi2A6 ILE 76 HD13 -0.22 0.03 -0.09 -0.04 0.88 0.56 1wi2A6 ILE 76 HG12 -0.33 0.02 -0.06 -0.04 1.49 1.07 1wi2A6 GLU 77 H -0.10 0.11 0.13 -0.55 8.60 8.19 1wi2A6 GLU 77 HA -0.02 0.27 0.59 -0.75 4.29 4.37 1wi2A6 GLU 77 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 1wi2A6 GLU 77 HG3 -0.02 0.04 0.05 -0.04 2.34 2.36 1wi2A6 GLU 77 HB2 -0.05 -0.05 0.16 -0.04 2.09 2.12 1wi2A6 GLU 77 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1wi2A6 HIS 78 H 0.08 0.23 0.16 -0.55 8.41 8.34 1wi2A6 HIS 78 HA -0.06 0.17 0.26 -0.75 4.63 4.25 1wi2A6 HIS 78 HB3 -0.02 -0.09 0.13 -0.04 3.20 3.18 1wi2A6 HIS 78 HD2 0.02 -0.02 -0.34 -0.04 6.97 6.59 1wi2A6 HIS 78 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 1wi2A6 HIS 78 HB2 -0.02 0.08 0.04 -0.04 3.26 3.33 1wi2A6 SER 79 H 0.10 0.10 -0.14 -0.55 8.46 7.97 1wi2A6 SER 79 HA -0.01 0.07 0.33 -0.75 4.49 4.13 1wi2A6 SER 79 HB3 -0.00 0.06 -0.06 -0.04 3.93 3.89 1wi2A6 SER 79 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 1wi2A6 LYS 80 H -0.05 0.03 -0.28 -0.55 8.42 7.56 1wi2A6 LYS 80 HA -0.04 0.01 0.35 -0.75 4.32 3.88 1wi2A6 LYS 80 HB3 -0.14 0.08 0.02 -0.04 1.79 1.71 1wi2A6 LYS 80 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 1wi2A6 LYS 80 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1wi2A6 LYS 80 HE3 -0.03 0.06 0.01 -0.04 2.99 2.99 1wi2A6 LYS 80 HB2 -0.08 -0.12 0.16 -0.04 1.87 1.80 1wi2A6 LYS 80 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.43 1wi2A6 LYS 80 HD2 -0.06 0.04 -0.07 -0.04 1.69 1.56 1wi2A6 LYS 80 HE2 -0.04 -0.06 0.03 -0.04 2.99 2.89 1wi2A6 ALA 81 H -0.23 0.66 -0.15 -0.55 8.40 8.13 1wi2A6 ALA 81 HA -0.15 -0.02 0.29 -0.75 4.34 3.71 1wi2A6 ALA 81 HB3 -0.31 0.02 0.01 -0.04 1.41 1.10 1wi2A6 VAL 82 H -0.18 0.58 -0.15 -0.55 8.24 7.94 1wi2A6 VAL 82 HA -0.05 -0.02 0.42 -0.75 4.13 3.72 1wi2A6 VAL 82 HB -0.14 0.09 0.22 -0.04 2.12 2.24 1wi2A6 VAL 82 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 1wi2A6 VAL 82 HG23 -0.37 0.01 0.03 -0.04 0.95 0.58 1wi2A6 GLU 83 H -0.04 0.98 0.15 -0.55 8.60 9.13 1wi2A6 GLU 83 HA -0.01 -0.04 0.35 -0.75 4.29 3.83 1wi2A6 GLU 83 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.94 1wi2A6 GLU 83 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.23 1wi2A6 GLU 83 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 1wi2A6 GLU 83 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1wi2A6 ILE 84 H 0.03 1.01 -0.01 -0.55 8.25 8.73 1wi2A6 ILE 84 HA 0.05 -0.04 0.26 -0.75 4.18 3.70 1wi2A6 ILE 84 HB 0.19 0.14 0.08 -0.04 1.89 2.27 1wi2A6 ILE 84 HG13 0.04 -0.00 -0.02 -0.04 1.21 1.18 1wi2A6 ILE 84 HG23 0.16 -0.02 -0.20 -0.04 0.93 0.83 1wi2A6 ILE 84 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.88 1wi2A6 ILE 84 HG12 0.07 -0.03 -0.03 -0.04 1.49 1.46 1wi2A6 LEU 85 H 0.13 0.48 -0.10 -0.55 8.37 8.34 1wi2A6 LEU 85 HA 0.07 -0.07 0.29 -0.75 4.35 3.89 1wi2A6 LEU 85 HB3 0.16 -0.08 0.01 -0.04 1.64 1.69 1wi2A6 LEU 85 HG 0.20 0.15 0.12 -0.04 1.64 2.07 1wi2A6 LEU 85 HD13 0.30 -0.04 -0.10 -0.04 0.93 1.05 1wi2A6 LEU 85 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.82 1wi2A6 LEU 85 HB2 0.08 0.10 0.17 -0.04 1.64 1.96 1wi2A6 LYS 86 H 0.02 0.60 -0.13 -0.55 8.42 8.35 1wi2A6 LYS 86 HA 0.01 -0.03 0.35 -0.75 4.32 3.89 1wi2A6 LYS 86 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.69 1wi2A6 LYS 86 HG3 -0.05 0.02 0.01 -0.04 1.46 1.41 1wi2A6 LYS 86 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1wi2A6 LYS 86 HE3 -0.05 -0.05 -0.00 -0.04 2.99 2.85 1wi2A6 LYS 86 HB2 -0.01 0.08 0.22 -0.04 1.87 2.12 1wi2A6 LYS 86 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 1wi2A6 LYS 86 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 1wi2A6 LYS 86 HE2 -0.07 -0.08 0.03 -0.04 2.99 2.82 1wi2A6 THR 87 H 0.01 0.78 0.11 -0.55 8.28 8.64 1wi2A6 THR 87 HA 0.01 -0.08 0.32 -0.75 4.39 3.89 1wi2A6 THR 87 HB 0.01 -0.10 0.05 -0.04 4.32 4.24 1wi2A6 THR 87 HG23 0.01 -0.07 -0.04 -0.04 1.22 1.08 1wi2A6 ALA 88 H 0.03 0.44 -0.98 -0.55 8.40 7.34 1wi2A6 ALA 88 HA 0.02 -0.09 0.67 -0.75 4.34 4.18 1wi2A6 ALA 88 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.33 1wi2A6 ARG 89 H 0.01 0.10 0.19 -0.55 8.46 8.21 1wi2A6 ARG 89 HA 0.01 0.12 0.35 -0.75 4.34 4.07 1wi2A6 ARG 89 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 1wi2A6 ARG 89 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 1wi2A6 ARG 89 HD3 0.00 -0.01 0.04 -0.04 3.22 3.22 1wi2A6 ARG 89 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 1wi2A6 ARG 89 HG2 0.01 -0.07 0.20 -0.04 1.67 1.77 1wi2A6 ARG 89 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 1wi2A6 GLU 90 H 0.01 0.06 -0.10 -0.55 8.60 8.02 1wi2A6 GLU 90 HA 0.01 0.21 1.04 -0.75 4.29 4.79 1wi2A6 GLU 90 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1wi2A6 GLU 90 HG3 -0.01 -0.02 -0.22 -0.04 2.34 2.05 1wi2A6 GLU 90 HB2 -0.00 0.06 0.02 -0.04 2.09 2.13 1wi2A6 GLU 90 HG2 -0.00 -0.05 0.10 -0.04 2.34 2.35 1wi2A6 ILE 91 H 0.01 0.24 0.14 -0.55 8.25 8.09 1wi2A6 ILE 91 HA -0.01 0.11 0.73 -0.75 4.18 4.25 1wi2A6 ILE 91 HB 0.02 -0.08 0.15 -0.04 1.89 1.93 1wi2A6 ILE 91 HG13 0.05 0.24 -0.17 -0.04 1.21 1.29 1wi2A6 ILE 91 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1wi2A6 ILE 91 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.93 1wi2A6 ILE 91 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.47 1wi2A6 SER 92 H -0.05 0.13 0.06 -0.55 8.46 8.05 1wi2A6 SER 92 HA -0.05 0.23 0.70 -0.75 4.49 4.60 1wi2A6 SER 92 HB3 -0.04 -0.05 0.18 -0.04 3.93 3.98 1wi2A6 SER 92 HB2 -0.03 0.05 -0.15 -0.04 3.95 3.78 1wi2A6 MET 93 H -0.11 0.27 0.06 -0.55 8.47 8.14 1wi2A6 MET 93 HA -0.15 -0.05 0.96 -0.75 4.52 4.53 1wi2A6 MET 93 HB3 -0.29 -0.13 0.13 -0.04 2.03 1.70 1wi2A6 MET 93 HG3 -0.19 0.02 -0.20 -0.04 2.56 2.16 1wi2A6 MET 93 HE3 -0.21 -0.00 -0.13 -0.04 2.10 1.71 1wi2A6 MET 93 HB2 -0.29 0.23 0.11 -0.04 2.15 2.16 1wi2A6 MET 93 HG2 -0.15 0.03 0.04 -0.04 2.63 2.51 1wi2A6 ARG 94 H -0.14 0.70 0.40 -0.55 8.46 8.87 1wi2A6 ARG 94 HA -0.06 0.32 1.13 -0.75 4.34 4.97 1wi2A6 ARG 94 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.65 1wi2A6 ARG 94 HG3 -0.04 -0.01 -0.19 -0.04 1.67 1.40 1wi2A6 ARG 94 HD3 -0.02 -0.09 -0.06 -0.04 3.22 3.01 1wi2A6 ARG 94 HB2 -0.06 -0.12 0.12 -0.04 1.90 1.80 1wi2A6 ARG 94 HG2 -0.02 0.18 -0.25 -0.04 1.67 1.54 1wi2A6 ARG 94 HD2 -0.03 -0.03 -0.11 -0.04 3.22 3.01 1wi2A6 VAL 95 H -0.03 0.79 0.27 -0.55 8.24 8.72 1wi2A6 VAL 95 HA -0.05 0.28 1.09 -0.75 4.13 4.69 1wi2A6 VAL 95 HB -0.03 -0.06 -0.04 -0.04 2.12 1.96 1wi2A6 VAL 95 HG13 -0.10 0.02 -0.40 -0.04 0.97 0.44 1wi2A6 VAL 95 HG23 0.00 0.00 -0.24 -0.04 0.95 0.68 1wi2A6 ARG 96 H 0.05 0.35 0.24 -0.55 8.46 8.55 1wi2A6 ARG 96 HA 0.13 0.06 0.78 -0.75 4.34 4.55 1wi2A6 ARG 96 HB3 0.14 0.02 -0.10 -0.04 1.80 1.83 1wi2A6 ARG 96 HG3 0.09 -0.07 0.12 -0.04 1.67 1.76 1wi2A6 ARG 96 HD3 0.08 -0.02 -0.16 -0.04 3.22 3.08 1wi2A6 ARG 96 HB2 0.07 0.01 -0.23 -0.04 1.90 1.71 1wi2A6 ARG 96 HG2 0.13 0.07 -0.11 -0.04 1.67 1.72 1wi2A6 ARG 96 HD2 0.05 0.06 -0.38 -0.04 3.22 2.91 1wi2A6 PHE 97 H 0.34 0.17 0.09 -0.55 8.34 8.39 1wi2A6 PHE 97 HA 0.07 0.04 0.32 -0.75 4.62 4.29 1wi2A6 PHE 97 HB3 0.02 0.02 0.14 -0.04 3.06 3.20 1wi2A6 PHE 97 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 1wi2A6 PHE 97 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1wi2A6 PHE 97 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1wi2A6 PHE 97 HB2 0.01 -0.01 0.20 -0.04 3.15 3.31 1wi2A6 PHE 98 H 0.20 0.17 0.23 -0.55 8.34 8.39 1wi2A6 PHE 98 HA 0.10 0.12 0.63 -0.75 4.62 4.71 1wi2A6 PHE 98 HB3 0.10 0.05 0.19 -0.04 3.06 3.36 1wi2A6 PHE 98 HD2 0.14 -0.01 0.11 -0.04 7.28 7.47 1wi2A6 PHE 98 HE2 0.11 -0.01 -0.00 -0.04 7.38 7.44 1wi2A6 PHE 98 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1wi2A6 PHE 98 HB2 0.11 -0.06 0.26 -0.04 3.15 3.41 1wi2A6 SER 99 H 0.02 0.40 -0.27 -0.55 8.46 8.06 1wi2A6 SER 99 HA -0.02 0.00 0.33 -0.75 4.49 4.05 1wi2A6 SER 99 HB3 -0.05 0.09 0.17 -0.04 3.93 4.11 1wi2A6 SER 99 HB2 -0.24 0.07 -0.39 -0.04 3.95 3.34 1wi2A6 GLY 100 H 0.05 0.53 0.31 -0.55 8.43 8.78 1wi2A6 GLY 100 HA2 -0.05 -0.06 0.13 -0.51 4.01 3.53 1wi2A6 GLY 100 HA3 -0.05 0.15 0.73 -0.51 4.01 4.33 1wi2A6 PRO 101 HA 0.02 0.13 0.51 -0.51 4.44 4.59 1wi2A6 PRO 101 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1wi2A6 PRO 101 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 1wi2A6 PRO 101 HD3 -0.04 0.10 0.15 -0.04 3.65 3.82 1wi2A6 PRO 101 HB2 0.00 -0.02 -0.09 -0.04 2.28 2.13 1wi2A6 PRO 101 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 1wi2A6 PRO 101 HD2 -0.02 0.14 0.13 -0.04 3.68 3.89 1wi2A6 SER 102 H 0.01 -0.01 0.08 -0.55 8.46 8.00 1wi2A6 SER 102 HA 0.00 0.25 0.89 -0.75 4.49 4.88 1wi2A6 SER 102 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.85 1wi2A6 SER 102 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1wi2A6 SER 103 H 0.01 0.15 0.13 -0.55 8.46 8.20 1wi2A6 SER 103 HA 0.00 0.19 0.89 -0.75 4.49 4.82 1wi2A6 SER 103 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 1wi2A6 SER 103 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1wi2A6 GLY 104 H 0.00 0.24 -0.00 -0.55 8.43 8.12 1wi2A6 GLY 104 HA2 0.00 0.16 0.36 -0.51 4.01 4.02 1wi2A6 GLY 104 HA3 0.00 0.08 0.17 -0.51 4.01 3.75