============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 30 0.900 -86.143 49.415 156.815 -99.200 -91.000 PHE 37 1.000 -96.005 47.018 148.690 -99.200 -91.000 PHE 41 1.000 -100.563 49.513 146.402 -99.200 -91.000 TYR 60 0.840 -93.103 40.352 159.865 -99.200 -91.000 PHE 65 1.000 -94.912 41.650 151.763 -99.200 -91.000 PHE 67 1.000 -99.871 43.691 151.024 -99.200 -91.000 TYR 76 0.840 -107.486 61.707 146.290 -99.200 -91.000 HIS 89 0.900 -98.640 77.739 146.724 -99.200 -91.000 TRP 101 1.040 -121.111 73.961 158.622 -99.200 -91.000 TRP6 101 1.020 -122.385 74.286 160.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh2K1 MET 1 HA 0.01 -0.07 0.11 -0.75 4.52 3.82 2wh2K1 MET 1 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 2wh2K1 MET 1 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 2wh2K1 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.62 2wh2K1 MET 1 HG3 0.01 0.02 0.06 -0.04 2.56 2.60 2wh2K1 MET 1 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 2wh2K1 LYS 2 H 0.02 0.12 -0.03 -0.55 8.42 7.98 2wh2K1 LYS 2 HA 0.01 0.17 0.82 -0.75 4.32 4.56 2wh2K1 LYS 2 HB2 0.02 -0.05 0.20 -0.04 1.87 2.00 2wh2K1 LYS 2 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 2wh2K1 LYS 2 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 2wh2K1 LYS 2 HG3 0.01 0.08 -0.36 -0.04 1.46 1.15 2wh2K1 LYS 2 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2wh2K1 LYS 2 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2wh2K1 LYS 2 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2wh2K1 LYS 2 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2wh2K1 LYS 3 H 0.03 0.12 0.16 -0.55 8.42 8.18 2wh2K1 LYS 3 HA 0.02 0.18 0.80 -0.75 4.32 4.57 2wh2K1 LYS 3 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 2wh2K1 LYS 3 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 2wh2K1 LYS 3 HG2 0.05 0.03 -0.17 -0.04 1.46 1.33 2wh2K1 LYS 3 HG3 0.03 -0.01 0.10 -0.04 1.46 1.55 2wh2K1 LYS 3 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 2wh2K1 LYS 3 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.62 2wh2K1 LYS 3 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2wh2K1 LYS 3 HE3 0.08 0.00 -0.12 -0.04 2.99 2.92 2wh2K1 VAL 4 H 0.03 0.22 0.16 -0.55 8.24 8.10 2wh2K1 VAL 4 HA 0.03 0.16 0.94 -0.75 4.13 4.50 2wh2K1 VAL 4 HB 0.02 0.09 -0.13 -0.04 2.12 2.05 2wh2K1 VAL 4 HG13 0.02 0.00 0.05 -0.04 0.97 1.00 2wh2K1 VAL 4 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.86 2wh2K1 VAL 5 H 0.03 0.08 0.01 -0.55 8.24 7.81 2wh2K1 VAL 5 HA 0.05 0.06 0.45 -0.75 4.13 3.93 2wh2K1 VAL 5 HB 0.08 0.15 0.04 -0.04 2.12 2.35 2wh2K1 VAL 5 HG13 0.18 0.00 -0.10 -0.04 0.97 1.01 2wh2K1 VAL 5 HG23 0.11 0.02 0.07 -0.04 0.95 1.11 2wh2K1 ALA 6 H 0.03 0.10 0.14 -0.55 8.40 8.13 2wh2K1 ALA 6 HA 0.08 0.04 0.37 -0.75 4.34 4.07 2wh2K1 ALA 6 HB3 0.10 0.11 0.11 -0.04 1.41 1.69 2wh2K1 VAL 7 H -0.01 -0.13 0.01 -0.55 8.24 7.56 2wh2K1 VAL 7 HA -0.10 0.10 0.60 -0.75 4.13 3.98 2wh2K1 VAL 7 HB -0.04 0.05 -0.04 -0.04 2.12 2.05 2wh2K1 VAL 7 HG13 -0.01 -0.08 0.02 -0.04 0.97 0.86 2wh2K1 VAL 7 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2wh2K1 VAL 8 H -0.12 0.60 0.14 -0.55 8.24 8.31 2wh2K1 VAL 8 HA -0.13 0.01 0.64 -0.75 4.13 3.89 2wh2K1 VAL 8 HB -0.21 0.10 0.14 -0.04 2.12 2.10 2wh2K1 VAL 8 HG13 -0.52 0.01 -0.12 -0.04 0.97 0.30 2wh2K1 VAL 8 HG23 -0.26 -0.03 0.05 -0.04 0.95 0.67 2wh2K1 LYS 9 H -0.06 0.06 0.08 -0.55 8.42 7.95 2wh2K1 LYS 9 HA -0.04 -0.04 0.64 -0.75 4.32 4.12 2wh2K1 LYS 9 HB2 -0.01 0.01 0.01 -0.04 1.87 1.84 2wh2K1 LYS 9 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2wh2K1 LYS 9 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2wh2K1 LYS 9 HG3 -0.02 0.04 -0.29 -0.04 1.46 1.14 2wh2K1 LYS 9 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2wh2K1 LYS 9 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2wh2K1 LYS 9 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2wh2K1 LYS 9 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2wh2K1 LEU 10 H -0.01 0.27 0.01 -0.55 8.37 8.09 2wh2K1 LEU 10 HA -0.02 -0.05 0.35 -0.75 4.35 3.87 2wh2K1 LEU 10 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.66 2wh2K1 LEU 10 HB3 -0.06 0.35 0.11 -0.04 1.64 2.01 2wh2K1 LEU 10 HG -0.05 0.04 -0.11 -0.04 1.64 1.48 2wh2K1 LEU 10 HD13 -0.05 -0.03 -0.42 -0.04 0.93 0.39 2wh2K1 LEU 10 HD23 -0.08 0.02 -0.13 -0.04 0.89 0.66 2wh2K1 GLN 11 H -0.02 0.13 0.13 -0.55 8.47 8.15 2wh2K1 GLN 11 HA 0.01 0.10 0.75 -0.75 4.36 4.46 2wh2K1 GLN 11 HB2 -0.02 0.03 -0.10 -0.04 2.15 2.02 2wh2K1 GLN 11 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.94 2wh2K1 GLN 11 HG2 -0.02 -0.04 0.14 -0.04 2.40 2.44 2wh2K1 GLN 11 HG3 -0.03 0.02 -0.07 -0.04 2.39 2.27 2wh2K1 GLN 11 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2wh2K1 GLN 11 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 2wh2K1 LEU 12 H 0.03 0.31 0.09 -0.55 8.37 8.25 2wh2K1 LEU 12 HA -0.06 0.13 0.77 -0.75 4.35 4.43 2wh2K1 LEU 12 HB2 -0.07 0.03 0.05 -0.04 1.64 1.61 2wh2K1 LEU 12 HB3 -0.27 0.09 0.04 -0.04 1.64 1.46 2wh2K1 LEU 12 HG -0.14 -0.03 -0.74 -0.04 1.64 0.69 2wh2K1 LEU 12 HD13 -0.74 -0.01 -0.10 -0.04 0.93 0.04 2wh2K1 LEU 12 HD23 -0.19 0.00 -0.02 -0.04 0.89 0.65 2wh2K1 PRO 13 HA -0.02 0.35 0.71 -0.51 4.44 4.97 2wh2K1 PRO 13 HB2 -0.00 -0.28 0.23 -0.04 2.28 2.18 2wh2K1 PRO 13 HB3 -0.03 -0.01 0.14 -0.04 2.02 2.08 2wh2K1 PRO 13 HG2 0.03 0.46 -0.01 -0.04 2.03 2.48 2wh2K1 PRO 13 HG3 -0.01 -0.09 0.04 -0.04 2.03 1.92 2wh2K1 PRO 13 HD2 -0.05 0.12 0.21 -0.04 3.68 3.92 2wh2K1 PRO 13 HD3 -0.04 0.08 0.15 -0.04 3.65 3.80 2wh2K1 ALA 14 H 0.01 0.07 0.05 -0.55 8.40 7.97 2wh2K1 ALA 14 HA -0.01 0.02 0.28 -0.75 4.34 3.87 2wh2K1 ALA 14 HB3 0.00 0.04 0.19 -0.04 1.41 1.59 2wh2K1 GLY 15 H -0.00 0.12 0.13 -0.55 8.43 8.12 2wh2K1 GLY 15 HA2 -0.02 0.08 0.42 -0.51 4.01 3.98 2wh2K1 GLY 15 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 2wh2K1 LYS 16 H 0.02 -0.07 -0.22 -0.55 8.42 7.60 2wh2K1 LYS 16 HA 0.00 -0.00 0.37 -0.75 4.32 3.93 2wh2K1 LYS 16 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 2wh2K1 LYS 16 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 2wh2K1 LYS 16 HG2 -0.01 0.02 -0.21 -0.04 1.46 1.21 2wh2K1 LYS 16 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 2wh2K1 LYS 16 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2wh2K1 LYS 16 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 2wh2K1 LYS 16 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.92 2wh2K1 LYS 16 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2wh2K1 ALA 17 H -0.02 0.15 0.20 -0.55 8.40 8.18 2wh2K1 ALA 17 HA -0.08 -0.06 0.42 -0.75 4.34 3.87 2wh2K1 ALA 17 HB3 -0.12 0.11 -0.03 -0.04 1.41 1.33 2wh2K1 THR 18 H -0.09 0.14 0.12 -0.55 8.28 7.91 2wh2K1 THR 18 HA -0.07 -0.02 0.34 -0.75 4.39 3.89 2wh2K1 THR 18 HB -0.05 0.39 0.72 -0.04 4.32 5.34 2wh2K1 THR 18 HG23 -0.03 -0.05 -0.27 -0.04 1.22 0.83 2wh2K1 PRO 19 HA -0.02 0.01 0.46 -0.51 4.44 4.37 2wh2K1 PRO 19 HB2 -0.02 0.07 0.03 -0.04 2.28 2.32 2wh2K1 PRO 19 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2wh2K1 PRO 19 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 2wh2K1 PRO 19 HG3 -0.03 0.10 0.03 -0.04 2.03 2.09 2wh2K1 PRO 19 HD2 -0.05 -0.19 0.15 -0.04 3.68 3.55 2wh2K1 PRO 19 HD3 -0.03 0.17 -0.01 -0.04 3.65 3.74 2wh2K1 ALA 20 H -0.02 0.08 0.21 -0.55 8.40 8.12 2wh2K1 ALA 20 HA -0.02 -0.08 0.26 -0.75 4.34 3.75 2wh2K1 ALA 20 HB3 -0.01 0.00 0.11 -0.04 1.41 1.46 2wh2K1 PRO 21 HA -0.02 0.04 0.33 -0.51 4.44 4.28 2wh2K1 PRO 21 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 2wh2K1 PRO 21 HB3 -0.01 0.01 0.02 -0.04 2.02 1.99 2wh2K1 PRO 21 HG2 -0.01 0.01 0.01 -0.04 2.03 1.99 2wh2K1 PRO 21 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 2wh2K1 PRO 21 HD2 -0.02 -0.05 -0.26 -0.04 3.68 3.31 2wh2K1 PRO 21 HD3 -0.01 -0.00 0.04 -0.04 3.65 3.64 2wh2K1 PRO 22 HA -0.03 0.06 0.48 -0.51 4.44 4.44 2wh2K1 PRO 22 HB2 -0.06 -0.14 0.13 -0.04 2.28 2.17 2wh2K1 PRO 22 HB3 -0.05 0.07 0.08 -0.04 2.02 2.09 2wh2K1 PRO 22 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.98 2wh2K1 PRO 22 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 2wh2K1 PRO 22 HD2 -0.03 0.28 -0.02 -0.04 3.68 3.87 2wh2K1 PRO 22 HD3 -0.02 -0.02 0.03 -0.04 3.65 3.60 2wh2K1 VAL 23 H -0.05 0.12 -0.14 -0.55 8.24 7.62 2wh2K1 VAL 23 HA -0.04 0.21 0.70 -0.75 4.13 4.25 2wh2K1 VAL 23 HB -0.01 -0.10 0.07 -0.04 2.12 2.04 2wh2K1 VAL 23 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 2wh2K1 VAL 23 HG23 -0.09 0.03 -0.03 -0.04 0.95 0.82 2wh2K1 GLY 24 H -0.02 0.06 -0.05 -0.55 8.43 7.88 2wh2K1 GLY 24 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.80 2wh2K1 GLY 24 HA3 -0.02 0.06 0.44 -0.51 4.01 3.98 2wh2K1 PRO 25 HA -0.00 -0.11 0.40 -0.51 4.44 4.22 2wh2K1 PRO 25 HB2 -0.01 0.17 0.02 -0.04 2.28 2.42 2wh2K1 PRO 25 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 2wh2K1 PRO 25 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 2wh2K1 PRO 25 HG3 -0.00 -0.05 0.09 -0.04 2.03 2.03 2wh2K1 PRO 25 HD2 -0.01 0.67 0.28 -0.04 3.68 4.57 2wh2K1 PRO 25 HD3 -0.01 -0.11 0.28 -0.04 3.65 3.77 2wh2K1 ALA 26 H -0.03 0.98 -0.67 -0.55 8.40 8.14 2wh2K1 ALA 26 HA -0.04 0.02 0.29 -0.75 4.34 3.85 2wh2K1 ALA 26 HB3 -0.05 0.04 0.05 -0.04 1.41 1.40 2wh2K1 LEU 27 H -0.05 0.10 -0.55 -0.55 8.37 7.32 2wh2K1 LEU 27 HA -0.13 0.21 0.67 -0.75 4.35 4.35 2wh2K1 LEU 27 HB2 -0.23 0.03 -0.09 -0.04 1.64 1.30 2wh2K1 LEU 27 HB3 -0.25 0.12 -0.26 -0.04 1.64 1.21 2wh2K1 LEU 27 HG -0.12 -0.06 -0.43 -0.04 1.64 1.00 2wh2K1 LEU 27 HD13 -0.59 0.00 -0.19 -0.04 0.93 0.12 2wh2K1 LEU 27 HD23 -0.04 0.03 -0.19 -0.04 0.89 0.64 2wh2K1 GLY 28 H -0.02 0.20 -0.03 -0.55 8.43 8.03 2wh2K1 GLY 28 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 2wh2K1 GLY 28 HA3 -0.00 0.01 0.21 -0.51 4.01 3.71 2wh2K1 GLN 29 H 0.04 0.42 -0.23 -0.55 8.47 8.16 2wh2K1 GLN 29 HA 0.02 0.04 0.49 -0.75 4.36 4.15 2wh2K1 GLN 29 HB2 0.17 0.08 -0.02 -0.04 2.15 2.34 2wh2K1 GLN 29 HB3 0.04 -0.04 0.02 -0.04 2.02 1.99 2wh2K1 GLN 29 HG2 0.03 0.44 0.20 -0.04 2.40 3.02 2wh2K1 GLN 29 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.37 2wh2K1 GLN 29 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2wh2K1 GLN 29 HE22 0.01 0.04 0.11 -0.04 7.69 7.80 2wh2K1 HIS 30 H 0.20 0.17 -0.42 -0.55 8.41 7.82 2wh2K1 HIS 30 HA -0.02 0.06 0.52 -0.75 4.63 4.43 2wh2K1 HIS 30 HB2 -0.06 0.08 0.00 -0.04 3.26 3.24 2wh2K1 HIS 30 HB3 -0.04 0.03 0.15 -0.04 3.20 3.30 2wh2K1 HIS 30 HD2 -0.04 0.02 0.03 -0.04 6.97 6.94 2wh2K1 HIS 30 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.59 2wh2K1 GLY 31 H 0.03 0.21 -1.19 -0.55 8.43 6.93 2wh2K1 GLY 31 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 2wh2K1 GLY 31 HA3 0.02 -0.03 0.31 -0.51 4.01 3.79 2wh2K1 ALA 32 H 0.02 0.18 0.16 -0.55 8.40 8.21 2wh2K1 ALA 32 HA 0.06 0.14 0.55 -0.75 4.34 4.33 2wh2K1 ALA 32 HB3 0.02 0.05 -0.22 -0.04 1.41 1.22 2wh2K1 ASN 33 H 0.13 0.34 0.10 -0.55 8.53 8.56 2wh2K1 ASN 33 HA 0.05 0.17 0.96 -0.75 4.76 5.19 2wh2K1 ASN 33 HB2 0.20 0.14 0.16 -0.04 2.88 3.34 2wh2K1 ASN 33 HB3 0.09 -0.48 0.13 -0.04 2.79 2.50 2wh2K1 ASN 33 HD21 0.05 0.08 -0.03 -0.04 7.03 7.08 2wh2K1 ASN 33 HD22 0.05 -0.07 0.05 -0.04 7.74 7.73 2wh2K1 ILE 34 H 0.03 0.27 0.18 -0.55 8.25 8.18 2wh2K1 ILE 34 HA 0.05 0.18 0.50 -0.75 4.18 4.16 2wh2K1 ILE 34 HB 0.01 0.01 0.06 -0.04 1.89 1.93 2wh2K1 ILE 34 HG12 0.01 0.03 0.00 -0.04 1.49 1.49 2wh2K1 ILE 34 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 2wh2K1 ILE 34 HG23 -0.00 0.01 0.11 -0.04 0.93 1.01 2wh2K1 ILE 34 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 2wh2K1 MET 35 H 0.05 -0.02 -0.18 -0.55 8.47 7.77 2wh2K1 MET 35 HA 0.02 0.18 0.59 -0.75 4.52 4.56 2wh2K1 MET 35 HB2 0.03 0.07 0.09 -0.04 2.15 2.30 2wh2K1 MET 35 HB3 0.05 -0.06 0.18 -0.04 2.03 2.15 2wh2K1 MET 35 HG2 0.05 0.03 -0.39 -0.04 2.63 2.29 2wh2K1 MET 35 HG3 0.03 0.04 -0.03 -0.04 2.56 2.56 2wh2K1 MET 35 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 2wh2K1 GLU 36 H 0.10 0.10 -0.01 -0.55 8.60 8.24 2wh2K1 GLU 36 HA 0.12 0.07 0.34 -0.75 4.29 4.06 2wh2K1 GLU 36 HB2 0.14 -0.02 0.13 -0.04 2.09 2.30 2wh2K1 GLU 36 HB3 0.31 0.07 0.07 -0.04 1.99 2.40 2wh2K1 GLU 36 HG2 0.62 0.04 0.14 -0.04 2.34 3.10 2wh2K1 GLU 36 HG3 0.19 -0.01 0.11 -0.04 2.34 2.59 2wh2K1 PHE 37 H 0.07 -0.08 -1.50 -0.55 8.34 6.27 2wh2K1 PHE 37 HA -0.40 0.19 0.82 -0.75 4.62 4.47 2wh2K1 PHE 37 HB2 -0.57 0.08 -0.22 -0.04 3.15 2.39 2wh2K1 PHE 37 HB3 -0.27 0.00 -0.08 -0.04 3.06 2.68 2wh2K1 PHE 37 HD2 -0.71 -0.02 -0.09 -0.04 7.28 6.42 2wh2K1 PHE 37 HE2 -0.36 0.01 -0.12 -0.04 7.38 6.88 2wh2K1 PHE 37 HZ -0.33 0.10 -0.11 -0.04 7.32 6.94 2wh2K1 VAL 38 H -0.03 0.31 -0.07 -0.55 8.24 7.90 2wh2K1 VAL 38 HA -0.26 0.06 0.33 -0.75 4.13 3.51 2wh2K1 VAL 38 HB -0.06 0.13 0.28 -0.04 2.12 2.44 2wh2K1 VAL 38 HG13 -0.01 -0.02 0.21 -0.04 0.97 1.10 2wh2K1 VAL 38 HG23 -0.05 0.04 0.06 -0.04 0.95 0.95 2wh2K1 LYS 39 H -0.03 0.17 -0.22 -0.55 8.42 7.79 2wh2K1 LYS 39 HA -0.01 0.20 0.73 -0.75 4.32 4.48 2wh2K1 LYS 39 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 2wh2K1 LYS 39 HB3 0.01 0.03 -0.06 -0.04 1.79 1.74 2wh2K1 LYS 39 HG2 0.00 0.04 -0.03 -0.04 1.46 1.42 2wh2K1 LYS 39 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.27 2wh2K1 LYS 39 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2wh2K1 LYS 39 HD3 0.02 0.04 -0.00 -0.04 1.68 1.70 2wh2K1 LYS 39 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2wh2K1 LYS 39 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2wh2K1 ALA 40 H 0.01 0.06 -0.26 -0.55 8.40 7.67 2wh2K1 ALA 40 HA 0.12 0.03 0.25 -0.75 4.34 3.99 2wh2K1 ALA 40 HB3 0.09 -0.00 0.02 -0.04 1.41 1.47 2wh2K1 PHE 41 H -0.08 0.29 -0.82 -0.55 8.34 7.18 2wh2K1 PHE 41 HA 0.03 0.08 0.53 -0.75 4.62 4.51 2wh2K1 PHE 41 HB2 -1.12 0.02 0.01 -0.04 3.15 2.03 2wh2K1 PHE 41 HB3 -0.49 0.09 0.02 -0.04 3.06 2.63 2wh2K1 PHE 41 HD2 -0.11 0.03 -0.08 -0.04 7.28 7.07 2wh2K1 PHE 41 HE2 -0.03 0.17 -0.10 -0.04 7.38 7.38 2wh2K1 PHE 41 HZ -0.05 0.06 -0.07 -0.04 7.32 7.22 2wh2K1 ASN 42 H -0.00 0.28 -0.12 -0.55 8.53 8.13 2wh2K1 ASN 42 HA -0.26 -0.07 0.46 -0.75 4.76 4.14 2wh2K1 ASN 42 HB2 -0.02 0.04 0.25 -0.04 2.88 3.10 2wh2K1 ASN 42 HB3 -0.05 -0.10 0.27 -0.04 2.79 2.86 2wh2K1 ASN 42 HD21 0.04 0.08 0.20 -0.04 7.03 7.31 2wh2K1 ASN 42 HD22 -0.00 -0.09 0.26 -0.04 7.74 7.87 2wh2K1 ALA 43 H -0.06 0.27 -1.38 -0.55 8.40 6.68 2wh2K1 ALA 43 HA -0.02 0.12 0.72 -0.75 4.34 4.41 2wh2K1 ALA 43 HB3 0.06 0.06 -0.03 -0.04 1.41 1.45 2wh2K1 ALA 44 H -0.14 0.49 0.20 -0.55 8.40 8.39 2wh2K1 ALA 44 HA -0.06 0.17 0.90 -0.75 4.34 4.60 2wh2K1 ALA 44 HB3 -0.05 0.04 0.06 -0.04 1.41 1.42 2wh2K1 THR 45 H -0.32 0.22 0.17 -0.55 8.28 7.81 2wh2K1 THR 45 HA -0.23 0.09 0.48 -0.75 4.39 3.98 2wh2K1 THR 45 HB -0.33 -0.07 -0.09 -0.04 4.32 3.79 2wh2K1 THR 45 HG23 -0.14 0.14 -0.23 -0.04 1.22 0.95 2wh2K1 ALA 46 H -0.13 0.08 -0.25 -0.55 8.40 7.56 2wh2K1 ALA 46 HA -0.05 0.15 0.42 -0.75 4.34 4.11 2wh2K1 ALA 46 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 2wh2K1 ASN 47 H -0.07 -0.06 -0.76 -0.55 8.53 7.09 2wh2K1 ASN 47 HA -0.03 0.11 0.49 -0.75 4.76 4.58 2wh2K1 ASN 47 HB2 -0.03 0.03 -0.01 -0.04 2.88 2.84 2wh2K1 ASN 47 HB3 -0.04 0.02 0.05 -0.04 2.79 2.77 2wh2K1 ASN 47 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.84 2wh2K1 ASN 47 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 2wh2K1 MET 48 H -0.05 0.34 -0.10 -0.55 8.47 8.11 2wh2K1 MET 48 HA -0.02 0.09 0.57 -0.75 4.52 4.41 2wh2K1 MET 48 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.07 2wh2K1 MET 48 HB3 -0.03 -0.00 0.08 -0.04 2.03 2.04 2wh2K1 MET 48 HG2 -0.07 0.32 0.23 -0.04 2.63 3.06 2wh2K1 MET 48 HG3 -0.04 -0.10 -0.03 -0.04 2.56 2.35 2wh2K1 MET 48 HE3 -0.04 0.00 -0.07 -0.04 2.10 1.95 2wh2K1 GLY 49 H -0.04 0.38 -0.13 -0.55 8.43 8.10 2wh2K1 GLY 49 HA2 -0.00 0.11 0.29 -0.51 4.01 3.90 2wh2K1 GLY 49 HA3 0.00 -0.11 0.37 -0.51 4.01 3.77 2wh2K1 ASP 50 H 0.02 0.07 0.02 -0.55 8.40 7.96 2wh2K1 ASP 50 HA -0.02 0.04 0.39 -0.75 4.63 4.28 2wh2K1 ASP 50 HB2 0.01 -0.09 0.24 -0.04 2.71 2.84 2wh2K1 ASP 50 HB3 -0.01 0.21 0.11 -0.04 2.70 2.98 2wh2K1 ALA 51 H -0.00 0.13 -0.05 -0.55 8.40 7.93 2wh2K1 ALA 51 HA -0.03 0.24 0.97 -0.75 4.34 4.76 2wh2K1 ALA 51 HB3 0.05 0.02 0.07 -0.04 1.41 1.52 2wh2K1 ILE 52 H -0.14 0.15 0.04 -0.55 8.25 7.75 2wh2K1 ILE 52 HA -0.07 0.40 0.80 -0.75 4.18 4.55 2wh2K1 ILE 52 HB -0.33 0.05 -0.15 -0.04 1.89 1.42 2wh2K1 ILE 52 HG12 -0.12 -0.05 -0.05 -0.04 1.49 1.23 2wh2K1 ILE 52 HG13 -0.07 -0.01 -0.25 -0.04 1.21 0.85 2wh2K1 ILE 52 HG23 -0.54 -0.04 0.10 -0.04 0.93 0.40 2wh2K1 ILE 52 HD13 -0.06 0.08 -0.31 -0.04 0.88 0.55 2wh2K1 VAL 53 H 0.08 0.54 0.21 -0.55 8.24 8.52 2wh2K1 VAL 53 HA 0.04 0.25 0.90 -0.75 4.13 4.56 2wh2K1 VAL 53 HB 0.09 0.03 -0.04 -0.04 2.12 2.16 2wh2K1 VAL 53 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2wh2K1 VAL 53 HG23 0.23 0.02 0.09 -0.04 0.95 1.25 2wh2K1 PRO 54 HA 0.04 -0.01 0.42 -0.51 4.44 4.38 2wh2K1 PRO 54 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 2wh2K1 PRO 54 HB3 0.02 -0.05 0.04 -0.04 2.02 2.00 2wh2K1 PRO 54 HG2 0.04 -0.13 -0.06 -0.04 2.03 1.84 2wh2K1 PRO 54 HG3 0.03 0.25 -0.05 -0.04 2.03 2.23 2wh2K1 PRO 54 HD2 0.04 0.21 -0.17 -0.04 3.68 3.72 2wh2K1 PRO 54 HD3 0.02 0.11 0.10 -0.04 3.65 3.84 2wh2K1 VAL 55 H 0.08 0.40 0.42 -0.55 8.24 8.59 2wh2K1 VAL 55 HA 0.12 0.40 1.04 -0.75 4.13 4.94 2wh2K1 VAL 55 HB 0.32 -0.04 -0.11 -0.04 2.12 2.25 2wh2K1 VAL 55 HG13 0.13 0.01 0.14 -0.04 0.97 1.22 2wh2K1 VAL 55 HG23 0.37 -0.03 -0.44 -0.04 0.95 0.82 2wh2K1 GLU 56 H 0.06 0.44 0.19 -0.55 8.60 8.74 2wh2K1 GLU 56 HA -0.01 0.02 0.88 -0.75 4.29 4.43 2wh2K1 GLU 56 HB2 -0.01 -0.06 -0.01 -0.04 2.09 1.96 2wh2K1 GLU 56 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2wh2K1 GLU 56 HG2 0.03 0.12 0.17 -0.04 2.34 2.62 2wh2K1 GLU 56 HG3 0.02 -0.06 0.08 -0.04 2.34 2.35 2wh2K1 ILE 57 H -0.08 0.49 0.04 -0.55 8.25 8.15 2wh2K1 ILE 57 HA 0.02 0.11 0.72 -0.75 4.18 4.27 2wh2K1 ILE 57 HB -0.29 0.14 0.06 -0.04 1.89 1.76 2wh2K1 ILE 57 HG12 -0.93 -0.02 -0.11 -0.04 1.49 0.39 2wh2K1 ILE 57 HG13 -0.03 -0.11 -0.23 -0.04 1.21 0.79 2wh2K1 ILE 57 HG23 -0.26 0.01 -0.14 -0.04 0.93 0.49 2wh2K1 ILE 57 HD13 -0.07 -0.03 -0.15 -0.04 0.88 0.59 2wh2K1 THR 58 H 0.00 -0.02 0.09 -0.55 8.28 7.81 2wh2K1 THR 58 HA -0.11 0.05 0.73 -0.75 4.39 4.30 2wh2K1 THR 58 HB -0.06 -0.08 -0.02 -0.04 4.32 4.13 2wh2K1 THR 58 HG23 -0.14 0.01 -0.12 -0.04 1.22 0.92 2wh2K1 ILE 59 H -0.25 0.28 -0.01 -0.55 8.25 7.73 2wh2K1 ILE 59 HA -0.42 0.30 0.89 -0.75 4.18 4.20 2wh2K1 ILE 59 HB -0.06 0.08 0.10 -0.04 1.89 1.97 2wh2K1 ILE 59 HG12 -0.11 0.08 -0.24 -0.04 1.49 1.18 2wh2K1 ILE 59 HG13 -0.16 -0.19 -0.60 -0.04 1.21 0.22 2wh2K1 ILE 59 HG23 -0.01 0.11 0.08 -0.04 0.93 1.07 2wh2K1 ILE 59 HD13 -0.11 0.03 -0.07 -0.04 0.88 0.69 2wh2K1 TYR 60 H -0.18 0.27 0.08 -0.55 8.29 7.91 2wh2K1 TYR 60 HA 0.02 0.23 0.77 -0.75 4.56 4.83 2wh2K1 TYR 60 HB2 -0.01 -0.15 -0.05 -0.04 3.06 2.80 2wh2K1 TYR 60 HB3 -0.00 -0.05 0.12 -0.04 2.98 3.01 2wh2K1 TYR 60 HD2 -0.01 -0.00 -0.16 -0.04 7.15 6.94 2wh2K1 TYR 60 HE2 0.01 0.03 -0.22 -0.04 6.85 6.62 2wh2K1 ALA 61 H 0.14 0.13 0.15 -0.55 8.40 8.28 2wh2K1 ALA 61 HA 0.05 0.20 0.49 -0.75 4.34 4.32 2wh2K1 ALA 61 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2wh2K1 ASP 62 H 0.09 0.03 -0.16 -0.55 8.40 7.81 2wh2K1 ASP 62 HA 0.03 0.14 0.44 -0.75 4.63 4.48 2wh2K1 ASP 62 HB2 0.03 -0.02 0.10 -0.04 2.71 2.78 2wh2K1 ASP 62 HB3 0.01 0.05 0.13 -0.04 2.70 2.84 2wh2K1 ARG 63 H 0.04 0.44 -0.91 -0.55 8.46 7.48 2wh2K1 ARG 63 HA 0.04 0.47 0.43 -0.75 4.34 4.52 2wh2K1 ARG 63 HB2 0.06 -0.23 0.15 -0.04 1.90 1.84 2wh2K1 ARG 63 HB3 0.04 0.06 -0.13 -0.04 1.80 1.71 2wh2K1 ARG 63 HG2 0.03 -0.08 -0.17 -0.04 1.67 1.41 2wh2K1 ARG 63 HG3 0.02 -0.12 -0.75 -0.04 1.67 0.79 2wh2K1 ARG 63 HD2 0.00 0.35 -0.15 -0.04 3.22 3.39 2wh2K1 ARG 63 HD3 0.05 -0.19 -0.02 -0.04 3.22 3.02 2wh2K1 SER 64 H 0.07 -0.22 -0.85 -0.55 8.46 6.92 2wh2K1 SER 64 HA -0.30 0.12 0.53 -0.75 4.49 4.09 2wh2K1 SER 64 HB2 0.05 0.05 -0.00 -0.04 3.95 4.00 2wh2K1 SER 64 HB3 0.50 -0.14 -0.08 -0.04 3.93 4.17 2wh2K1 PHE 65 H -0.28 0.22 0.19 -0.55 8.34 7.91 2wh2K1 PHE 65 HA -0.26 0.23 0.37 -0.75 4.62 4.21 2wh2K1 PHE 65 HB2 -0.09 -0.19 0.09 -0.04 3.15 2.93 2wh2K1 PHE 65 HB3 -0.17 0.32 0.01 -0.04 3.06 3.18 2wh2K1 PHE 65 HD2 0.12 0.04 -0.34 -0.04 7.28 7.07 2wh2K1 PHE 65 HE2 0.10 -0.05 -0.03 -0.04 7.38 7.35 2wh2K1 PHE 65 HZ -0.00 0.15 0.01 -0.04 7.32 7.43 2wh2K1 THR 66 H 0.22 0.12 0.08 -0.55 8.28 8.16 2wh2K1 THR 66 HA 0.31 0.18 0.71 -0.75 4.39 4.84 2wh2K1 THR 66 HB 0.22 0.04 -0.10 -0.04 4.32 4.44 2wh2K1 THR 66 HG23 0.11 -0.00 0.08 -0.04 1.22 1.37 2wh2K1 PHE 67 H 0.99 0.16 -0.07 -0.55 8.34 8.87 2wh2K1 PHE 67 HA 0.01 0.17 0.35 -0.75 4.62 4.39 2wh2K1 PHE 67 HB2 0.21 0.07 -0.12 -0.04 3.15 3.26 2wh2K1 PHE 67 HB3 -0.15 -0.02 -0.03 -0.04 3.06 2.82 2wh2K1 PHE 67 HD2 0.37 -0.05 -0.04 -0.04 7.28 7.52 2wh2K1 PHE 67 HE2 0.33 0.07 -0.04 -0.04 7.38 7.71 2wh2K1 PHE 67 HZ 0.21 0.01 -0.02 -0.04 7.32 7.49 2wh2K1 VAL 68 H 0.08 0.52 0.42 -0.55 8.24 8.71 2wh2K1 VAL 68 HA -0.05 0.01 0.58 -0.75 4.13 3.92 2wh2K1 VAL 68 HB 0.03 -0.02 0.23 -0.04 2.12 2.33 2wh2K1 VAL 68 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 2wh2K1 VAL 68 HG23 0.02 0.07 0.09 -0.04 0.95 1.09 2wh2K1 THR 69 H -0.01 0.10 0.20 -0.55 8.28 8.02 2wh2K1 THR 69 HA 0.10 0.18 0.68 -0.75 4.39 4.60 2wh2K1 THR 69 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 2wh2K1 THR 69 HG23 0.06 0.03 -0.10 -0.04 1.22 1.17 2wh2K1 LYS 70 H 0.05 0.25 0.07 -0.55 8.42 8.24 2wh2K1 LYS 70 HA 0.02 0.14 0.77 -0.75 4.32 4.49 2wh2K1 LYS 70 HB2 0.03 0.13 0.07 -0.04 1.87 2.06 2wh2K1 LYS 70 HB3 0.02 -0.09 0.18 -0.04 1.79 1.86 2wh2K1 LYS 70 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 2wh2K1 LYS 70 HG3 0.02 0.00 -0.38 -0.04 1.46 1.06 2wh2K1 LYS 70 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2wh2K1 LYS 70 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2wh2K1 LYS 70 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2wh2K1 LYS 70 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2wh2K1 THR 71 H 0.02 0.10 0.15 -0.55 8.28 8.01 2wh2K1 THR 71 HA 0.03 0.09 0.57 -0.75 4.39 4.32 2wh2K1 THR 71 HB 0.03 0.04 0.04 -0.04 4.32 4.40 2wh2K1 THR 71 HG23 0.02 0.06 0.15 -0.04 1.22 1.41 2wh2K1 PRO 72 HA 0.03 0.24 0.58 -0.51 4.44 4.78 2wh2K1 PRO 72 HB2 0.16 -0.08 0.08 -0.04 2.28 2.40 2wh2K1 PRO 72 HB3 0.03 0.06 0.23 -0.04 2.02 2.30 2wh2K1 PRO 72 HG2 0.13 -0.03 0.03 -0.04 2.03 2.12 2wh2K1 PRO 72 HG3 0.17 -0.03 0.07 -0.04 2.03 2.19 2wh2K1 PRO 72 HD2 0.05 0.08 0.21 -0.04 3.68 3.99 2wh2K1 PRO 72 HD3 0.05 0.11 0.21 -0.04 3.65 3.99 2wh2K1 PRO 73 HA 0.04 0.08 0.46 -0.51 4.44 4.51 2wh2K1 PRO 73 HB2 0.06 -0.09 0.11 -0.04 2.28 2.32 2wh2K1 PRO 73 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2wh2K1 PRO 73 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2wh2K1 PRO 73 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 2wh2K1 PRO 73 HD2 -0.01 0.05 0.22 -0.04 3.68 3.91 2wh2K1 PRO 73 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 2wh2K1 ALA 74 H 0.03 0.21 0.19 -0.55 8.40 8.29 2wh2K1 ALA 74 HA 0.04 0.09 0.36 -0.75 4.34 4.08 2wh2K1 ALA 74 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 2wh2K1 SER 75 H 0.06 -0.05 -1.00 -0.55 8.46 6.92 2wh2K1 SER 75 HA 0.04 0.18 0.51 -0.75 4.49 4.47 2wh2K1 SER 75 HB2 0.04 -0.00 -0.02 -0.04 3.95 3.92 2wh2K1 SER 75 HB3 0.06 -0.01 -0.05 -0.04 3.93 3.89 2wh2K1 TYR 76 H 0.16 0.80 -0.09 -0.55 8.29 8.61 2wh2K1 TYR 76 HA 0.01 0.17 0.68 -0.75 4.56 4.66 2wh2K1 TYR 76 HB2 0.01 0.00 0.05 -0.04 3.06 3.09 2wh2K1 TYR 76 HB3 0.01 0.07 0.08 -0.04 2.98 3.10 2wh2K1 TYR 76 HD2 0.01 0.04 -0.00 -0.04 7.15 7.16 2wh2K1 TYR 76 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 2wh2K1 LEU 77 H 0.09 0.29 -0.03 -0.55 8.37 8.17 2wh2K1 LEU 77 HA -0.17 0.04 0.30 -0.75 4.35 3.76 2wh2K1 LEU 77 HB2 0.00 0.06 -0.07 -0.04 1.64 1.59 2wh2K1 LEU 77 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.62 2wh2K1 LEU 77 HG 0.09 0.06 -0.02 -0.04 1.64 1.74 2wh2K1 LEU 77 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 2wh2K1 LEU 77 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2wh2K1 ILE 78 H -0.01 0.13 -0.73 -0.55 8.25 7.09 2wh2K1 ILE 78 HA -0.02 0.06 0.41 -0.75 4.18 3.88 2wh2K1 ILE 78 HB 0.00 0.05 -0.02 -0.04 1.89 1.88 2wh2K1 ILE 78 HG12 -0.00 0.04 -0.25 -0.04 1.49 1.24 2wh2K1 ILE 78 HG13 -0.00 -0.08 -0.09 -0.04 1.21 1.00 2wh2K1 ILE 78 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.66 2wh2K1 ILE 78 HD13 0.01 0.02 -0.25 -0.04 0.88 0.61 2wh2K1 ARG 79 H -0.05 0.23 -0.37 -0.55 8.46 7.72 2wh2K1 ARG 79 HA -0.02 0.11 0.38 -0.75 4.34 4.05 2wh2K1 ARG 79 HB2 -0.07 -0.02 0.32 -0.04 1.90 2.09 2wh2K1 ARG 79 HB3 -0.02 0.17 0.14 -0.04 1.80 2.05 2wh2K1 ARG 79 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 2wh2K1 ARG 79 HG3 0.05 0.49 0.27 -0.04 1.67 2.44 2wh2K1 ARG 79 HD2 0.05 0.29 -0.04 -0.04 3.22 3.48 2wh2K1 ARG 79 HD3 0.07 -0.14 -0.05 -0.04 3.22 3.06 2wh2K1 LYS 80 H -0.22 0.35 0.09 -0.55 8.42 8.09 2wh2K1 LYS 80 HA -0.08 -0.06 0.39 -0.75 4.32 3.82 2wh2K1 LYS 80 HB2 -0.13 -0.01 0.05 -0.04 1.87 1.74 2wh2K1 LYS 80 HB3 -0.23 0.01 0.11 -0.04 1.79 1.65 2wh2K1 LYS 80 HG2 -0.57 0.12 -0.02 -0.04 1.46 0.95 2wh2K1 LYS 80 HG3 -0.21 0.09 -0.15 -0.04 1.46 1.15 2wh2K1 LYS 80 HD2 -0.23 -0.02 -0.07 -0.04 1.69 1.34 2wh2K1 LYS 80 HD3 -0.14 -0.01 -0.10 -0.04 1.68 1.40 2wh2K1 LYS 80 HE2 -0.18 -0.01 -0.01 -0.04 2.99 2.75 2wh2K1 LYS 80 HE3 -0.57 -0.01 -0.05 -0.04 2.99 2.31 2wh2K1 ALA 81 H -0.09 0.16 -1.11 -0.55 8.40 6.81 2wh2K1 ALA 81 HA -0.04 -0.03 0.36 -0.75 4.34 3.87 2wh2K1 ALA 81 HB3 -0.03 0.11 0.07 -0.04 1.41 1.52 2wh2K1 ALA 82 H -0.04 0.66 -0.28 -0.55 8.40 8.19 2wh2K1 ALA 82 HA -0.01 0.11 0.78 -0.75 4.34 4.46 2wh2K1 ALA 82 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.28 2wh2K1 GLY 83 H -0.03 0.09 -0.06 -0.55 8.43 7.88 2wh2K1 GLY 83 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.72 2wh2K1 GLY 83 HA3 -0.02 0.04 0.44 -0.51 4.01 3.97 2wh2K1 LEU 84 H -0.02 0.14 -0.21 -0.55 8.37 7.73 2wh2K1 LEU 84 HA -0.01 0.12 0.90 -0.75 4.35 4.60 2wh2K1 LEU 84 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2wh2K1 LEU 84 HB3 -0.01 0.08 -0.10 -0.04 1.64 1.56 2wh2K1 LEU 84 HG -0.01 -0.06 -0.57 -0.04 1.64 0.96 2wh2K1 LEU 84 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2wh2K1 LEU 84 HD23 -0.02 0.07 -0.23 -0.04 0.89 0.67 2wh2K1 GLU 85 H -0.00 0.11 0.06 -0.55 8.60 8.22 2wh2K1 GLU 85 HA 0.03 0.05 0.42 -0.75 4.29 4.03 2wh2K1 GLU 85 HB2 0.01 -0.15 0.17 -0.04 2.09 2.08 2wh2K1 GLU 85 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 2wh2K1 GLU 85 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2wh2K1 GLU 85 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 2wh2K1 LYS 86 H 0.00 -0.01 -0.02 -0.55 8.42 7.84 2wh2K1 LYS 86 HA 0.04 0.16 0.55 -0.75 4.32 4.31 2wh2K1 LYS 86 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.79 2wh2K1 LYS 86 HB3 0.07 -0.05 0.13 -0.04 1.79 1.89 2wh2K1 LYS 86 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2wh2K1 LYS 86 HG3 0.05 0.02 -0.01 -0.04 1.46 1.48 2wh2K1 LYS 86 HD2 0.04 0.04 -0.21 -0.04 1.69 1.52 2wh2K1 LYS 86 HD3 0.03 0.00 -0.05 -0.04 1.68 1.63 2wh2K1 LYS 86 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2wh2K1 LYS 86 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.01 2wh2K1 GLY 87 H 0.05 -0.02 0.09 -0.55 8.43 8.00 2wh2K1 GLY 87 HA2 0.02 0.25 0.67 -0.51 4.01 4.44 2wh2K1 GLY 87 HA3 0.04 -0.05 0.39 -0.51 4.01 3.88 2wh2K1 ALA 88 H 0.04 -0.33 0.20 -0.55 8.40 7.76 2wh2K1 ALA 88 HA -0.16 0.02 0.27 -0.75 4.34 3.71 2wh2K1 ALA 88 HB3 -0.02 0.11 -0.07 -0.04 1.41 1.39 2wh2K1 HIS 89 H 0.16 -0.18 0.14 -0.55 8.41 7.98 2wh2K1 HIS 89 HA 0.01 0.01 0.41 -0.75 4.63 4.29 2wh2K1 HIS 89 HB2 0.01 0.24 0.47 -0.04 3.26 3.94 2wh2K1 HIS 89 HB3 0.01 0.00 0.13 -0.04 3.20 3.29 2wh2K1 HIS 89 HD2 0.01 -0.11 0.02 -0.04 6.97 6.84 2wh2K1 HIS 89 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2wh2K1 LYS 90 H 0.13 0.36 0.22 -0.55 8.42 8.58 2wh2K1 LYS 90 HA 0.05 0.20 0.90 -0.75 4.32 4.71 2wh2K1 LYS 90 HB2 0.03 0.06 0.08 -0.04 1.87 2.00 2wh2K1 LYS 90 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 2wh2K1 LYS 90 HG2 0.10 -0.06 0.17 -0.04 1.46 1.63 2wh2K1 LYS 90 HG3 0.05 0.03 0.23 -0.04 1.46 1.73 2wh2K1 LYS 90 HD2 0.05 -0.02 0.05 -0.04 1.69 1.73 2wh2K1 LYS 90 HD3 0.03 0.00 0.05 -0.04 1.68 1.72 2wh2K1 LYS 90 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2wh2K1 LYS 90 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2wh2K1 PRO 91 HA 0.01 0.11 0.32 -0.51 4.44 4.37 2wh2K1 PRO 91 HB2 0.02 0.16 -0.01 -0.04 2.28 2.40 2wh2K1 PRO 91 HB3 0.01 -0.27 -0.09 -0.04 2.02 1.63 2wh2K1 PRO 91 HG2 0.02 0.20 -0.27 -0.04 2.03 1.94 2wh2K1 PRO 91 HG3 0.02 -0.03 -0.42 -0.04 2.03 1.56 2wh2K1 PRO 91 HD2 0.03 0.08 0.07 -0.04 3.68 3.82 2wh2K1 PRO 91 HD3 0.04 0.51 -0.17 -0.04 3.65 4.00 2wh2K1 GLY 92 H 0.01 0.13 0.10 -0.55 8.43 8.12 2wh2K1 GLY 92 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 2wh2K1 GLY 92 HA3 0.01 0.09 0.31 -0.51 4.01 3.92 2wh2K1 ARG 93 H 0.01 -0.01 -0.63 -0.55 8.46 7.29 2wh2K1 ARG 93 HA 0.01 0.10 0.59 -0.75 4.34 4.28 2wh2K1 ARG 93 HB2 0.01 0.09 -0.17 -0.04 1.90 1.79 2wh2K1 ARG 93 HB3 0.01 0.08 -0.05 -0.04 1.80 1.80 2wh2K1 ARG 93 HG2 0.01 -0.03 0.05 -0.04 1.67 1.65 2wh2K1 ARG 93 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 2wh2K1 ARG 93 HD2 0.01 0.03 -0.85 -0.04 3.22 2.37 2wh2K1 ARG 93 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.02 2wh2K1 GLU 94 H 0.01 0.23 0.07 -0.55 8.60 8.37 2wh2K1 GLU 94 HA 0.00 0.16 0.89 -0.75 4.29 4.59 2wh2K1 GLU 94 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 2wh2K1 GLU 94 HB3 -0.00 0.10 0.22 -0.04 1.99 2.26 2wh2K1 GLU 94 HG2 -0.01 0.02 -0.24 -0.04 2.34 2.06 2wh2K1 GLU 94 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2wh2K1 LYS 95 H 0.00 0.21 -0.00 -0.55 8.42 8.08 2wh2K1 LYS 95 HA 0.00 0.28 0.47 -0.75 4.32 4.31 2wh2K1 LYS 95 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 2wh2K1 LYS 95 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 2wh2K1 LYS 95 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.38 2wh2K1 LYS 95 HG3 0.01 -0.07 -0.29 -0.04 1.46 1.07 2wh2K1 LYS 95 HD2 0.01 -0.01 -0.14 -0.04 1.69 1.50 2wh2K1 LYS 95 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2wh2K1 LYS 95 HE2 0.01 -0.10 -0.25 -0.04 2.99 2.61 2wh2K1 LYS 95 HE3 0.01 0.14 -0.03 -0.04 2.99 3.06 2wh2K1 VAL 96 H -0.02 0.42 0.08 -0.55 8.24 8.17 2wh2K1 VAL 96 HA -0.02 -0.08 0.32 -0.75 4.13 3.59 2wh2K1 VAL 96 HB -0.03 0.11 0.13 -0.04 2.12 2.29 2wh2K1 VAL 96 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.82 2wh2K1 VAL 96 HG23 -0.05 0.02 0.14 -0.04 0.95 1.01 2wh2K1 GLY 97 H -0.01 0.27 -0.14 -0.55 8.43 8.00 2wh2K1 GLY 97 HA2 -0.01 0.12 0.69 -0.51 4.01 4.31 2wh2K1 GLY 97 HA3 -0.01 0.07 0.25 -0.51 4.01 3.81 2wh2K1 ARG 98 H 0.00 0.23 0.18 -0.55 8.46 8.32 2wh2K1 ARG 98 HA 0.01 0.20 0.63 -0.75 4.34 4.43 2wh2K1 ARG 98 HB2 0.03 0.18 0.01 -0.04 1.90 2.07 2wh2K1 ARG 98 HB3 0.01 -0.02 -0.26 -0.04 1.80 1.49 2wh2K1 ARG 98 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.56 2wh2K1 ARG 98 HG3 0.01 -0.04 -0.26 -0.04 1.67 1.34 2wh2K1 ARG 98 HD2 0.02 0.01 -0.20 -0.04 3.22 3.00 2wh2K1 ARG 98 HD3 0.01 0.00 -0.13 -0.04 3.22 3.06 2wh2K1 ILE 99 H 0.04 0.57 0.27 -0.55 8.25 8.58 2wh2K1 ILE 99 HA 0.02 0.20 0.90 -0.75 4.18 4.54 2wh2K1 ILE 99 HB 0.03 0.01 -0.04 -0.04 1.89 1.85 2wh2K1 ILE 99 HG12 0.01 -0.04 -0.49 -0.04 1.49 0.93 2wh2K1 ILE 99 HG13 0.00 0.04 -0.16 -0.04 1.21 1.04 2wh2K1 ILE 99 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 2wh2K1 ILE 99 HD13 -0.00 0.10 -0.29 -0.04 0.88 0.64 2wh2K1 THR 100 H 0.05 0.13 0.24 -0.55 8.28 8.15 2wh2K1 THR 100 HA 0.12 0.27 1.02 -0.75 4.39 5.04 2wh2K1 THR 100 HB 0.07 0.02 0.19 -0.04 4.32 4.56 2wh2K1 THR 100 HG23 0.02 0.06 0.03 -0.04 1.22 1.28 2wh2K1 TRP 101 H 0.34 0.62 0.31 -0.55 7.97 8.69 2wh2K1 TRP 101 HA -0.00 0.07 0.34 -0.75 4.62 4.27 2wh2K1 TRP 101 HB2 -0.00 0.00 0.18 -0.04 3.23 3.37 2wh2K1 TRP 101 HB3 -0.00 -0.02 0.06 -0.04 3.23 3.23 2wh2K1 TRP 101 HD1 -0.00 -0.03 -0.22 -0.04 7.22 6.92 2wh2K1 TRP 101 HE1 -0.00 0.06 -0.16 -0.04 10.20 10.05 2wh2K1 TRP 101 HE3 -0.00 -0.05 0.02 -0.04 7.59 7.52 2wh2K1 TRP 101 HZ2 -0.00 0.05 0.00 -0.04 7.44 7.44 2wh2K1 TRP 101 HZ3 -0.00 -0.04 0.01 -0.04 7.13 7.07 2wh2K1 TRP 101 HH2 -0.00 -0.02 0.01 -0.04 7.19 7.14 2wh2K1 GLU 102 H 0.15 -0.05 -0.68 -0.55 8.60 7.47 2wh2K1 GLU 102 HA 0.09 0.19 0.86 -0.75 4.29 4.67 2wh2K1 GLU 102 HB2 0.05 0.05 0.03 -0.04 2.09 2.18 2wh2K1 GLU 102 HB3 0.09 0.04 0.02 -0.04 1.99 2.10 2wh2K1 GLU 102 HG2 0.06 -0.38 0.16 -0.04 2.34 2.14 2wh2K1 GLU 102 HG3 0.04 0.08 -0.03 -0.04 2.34 2.39 2wh2K1 GLN 103 H 0.06 0.03 0.11 -0.55 8.47 8.13 2wh2K1 GLN 103 HA 0.02 0.06 0.42 -0.75 4.36 4.11 2wh2K1 GLN 103 HB2 0.04 -0.11 0.25 -0.04 2.15 2.28 2wh2K1 GLN 103 HB3 0.01 0.15 0.11 -0.04 2.02 2.25 2wh2K1 GLN 103 HG2 0.01 0.07 0.14 -0.04 2.40 2.58 2wh2K1 GLN 103 HG3 0.03 -0.12 0.18 -0.04 2.39 2.44 2wh2K1 GLN 103 HE21 0.00 0.19 0.18 -0.04 6.97 7.30 2wh2K1 GLN 103 HE22 -0.00 -0.04 0.14 -0.04 7.69 7.75 2wh2K1 VAL 104 H 0.05 0.40 -0.47 -0.55 8.24 7.67 2wh2K1 VAL 104 HA 0.00 0.11 0.41 -0.75 4.13 3.90 2wh2K1 VAL 104 HB 0.01 0.03 -0.09 -0.04 2.12 2.03 2wh2K1 VAL 104 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 2wh2K1 VAL 104 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.71 2wh2K1 LEU 105 H 0.02 0.16 -0.25 -0.55 8.37 7.76 2wh2K1 LEU 105 HA -0.01 0.00 0.42 -0.75 4.35 4.01 2wh2K1 LEU 105 HB2 0.02 0.14 0.28 -0.04 1.64 2.04 2wh2K1 LEU 105 HB3 0.03 0.08 0.23 -0.04 1.64 1.93 2wh2K1 LEU 105 HG -0.00 0.01 0.11 -0.04 1.64 1.71 2wh2K1 LEU 105 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 2wh2K1 LEU 105 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 2wh2K1 GLU 106 H 0.01 0.55 -0.19 -0.55 8.60 8.43 2wh2K1 GLU 106 HA 0.01 0.01 0.34 -0.75 4.29 3.89 2wh2K1 GLU 106 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2wh2K1 GLU 106 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2wh2K1 GLU 106 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.23 2wh2K1 GLU 106 HG3 0.02 0.30 0.10 -0.04 2.34 2.72 2wh2K1 ILE 107 H 0.00 0.39 -0.11 -0.55 8.25 7.98 2wh2K1 ILE 107 HA 0.00 0.00 0.34 -0.75 4.18 3.77 2wh2K1 ILE 107 HB -0.00 0.15 0.08 -0.04 1.89 2.07 2wh2K1 ILE 107 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 2wh2K1 ILE 107 HG13 -0.01 0.15 0.12 -0.04 1.21 1.44 2wh2K1 ILE 107 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 2wh2K1 ILE 107 HD13 -0.02 0.02 -0.27 -0.04 0.88 0.57 2wh2K1 ALA 108 H -0.00 0.52 -0.33 -0.55 8.40 8.04 2wh2K1 ALA 108 HA -0.01 -0.03 0.25 -0.75 4.34 3.79 2wh2K1 ALA 108 HB3 -0.01 0.06 0.06 -0.04 1.41 1.47 2wh2K1 LYS 109 H 0.00 0.62 -0.26 -0.55 8.42 8.22 2wh2K1 LYS 109 HA 0.00 -0.03 0.48 -0.75 4.32 4.02 2wh2K1 LYS 109 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 2wh2K1 LYS 109 HB3 0.00 -0.10 0.09 -0.04 1.79 1.74 2wh2K1 LYS 109 HG2 0.00 -0.13 0.07 -0.04 1.46 1.36 2wh2K1 LYS 109 HG3 0.00 0.45 0.26 -0.04 1.46 2.13 2wh2K1 LYS 109 HD2 0.01 -0.09 -0.04 -0.04 1.69 1.52 2wh2K1 LYS 109 HD3 0.01 -0.00 0.08 -0.04 1.68 1.72 2wh2K1 LYS 109 HE2 0.01 -0.04 0.00 -0.04 2.99 2.91 2wh2K1 LYS 109 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2wh2K1 GLN 110 H 0.00 0.38 -0.09 -0.55 8.47 8.21 2wh2K1 GLN 110 HA 0.01 0.03 0.50 -0.75 4.36 4.15 2wh2K1 GLN 110 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 2wh2K1 GLN 110 HB3 0.01 0.14 0.19 -0.04 2.02 2.32 2wh2K1 GLN 110 HG2 0.03 0.01 -0.09 -0.04 2.40 2.30 2wh2K1 GLN 110 HG3 0.02 -0.02 0.10 -0.04 2.39 2.46 2wh2K1 GLN 110 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 2wh2K1 GLN 110 HE22 0.03 0.02 0.02 -0.04 7.69 7.71 2wh2K1 LYS 111 H 0.01 0.35 -0.25 -0.55 8.42 7.97 2wh2K1 LYS 111 HA 0.01 0.20 1.01 -0.75 4.32 4.79 2wh2K1 LYS 111 HB2 0.01 0.04 -0.02 -0.04 1.87 1.86 2wh2K1 LYS 111 HB3 0.01 -0.09 0.11 -0.04 1.79 1.79 2wh2K1 LYS 111 HG2 0.03 0.05 -0.12 -0.04 1.46 1.38 2wh2K1 LYS 111 HG3 0.02 0.00 -0.21 -0.04 1.46 1.23 2wh2K1 LYS 111 HD2 0.03 0.02 -0.11 -0.04 1.69 1.60 2wh2K1 LYS 111 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.57 2wh2K1 LYS 111 HE2 0.02 -0.24 0.04 -0.04 2.99 2.78 2wh2K1 LYS 111 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 2wh2K1 MET 112 H 0.00 0.34 -0.10 -0.55 8.47 8.17 2wh2K1 MET 112 HA -0.00 -0.07 0.44 -0.75 4.52 4.13 2wh2K1 MET 112 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 2wh2K1 MET 112 HB3 -0.00 0.11 0.17 -0.04 2.03 2.27 2wh2K1 MET 112 HG2 0.00 0.35 0.24 -0.04 2.63 3.19 2wh2K1 MET 112 HG3 0.00 -0.03 -0.11 -0.04 2.56 2.38 2wh2K1 MET 112 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2wh2K1 PRO 113 HA 0.00 0.09 0.56 -0.51 4.44 4.58 2wh2K1 PRO 113 HB2 0.00 0.02 0.02 -0.04 2.28 2.29 2wh2K1 PRO 113 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 2wh2K1 PRO 113 HG2 0.01 0.03 -0.10 -0.04 2.03 1.93 2wh2K1 PRO 113 HG3 0.01 0.06 -0.03 -0.04 2.03 2.02 2wh2K1 PRO 113 HD2 0.01 -0.11 -0.62 -0.04 3.68 2.92 2wh2K1 PRO 113 HD3 0.00 0.20 -0.08 -0.04 3.65 3.73 2wh2K1 ASP 114 H 0.01 0.42 -0.33 -0.55 8.40 7.95 2wh2K1 ASP 114 HA 0.01 0.17 0.82 -0.75 4.63 4.87 2wh2K1 ASP 114 HB2 0.01 0.13 0.19 -0.04 2.71 2.99 2wh2K1 ASP 114 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2wh2K1 LEU 115 H 0.00 0.20 0.01 -0.55 8.37 8.04 2wh2K1 LEU 115 HA 0.00 0.07 0.33 -0.75 4.35 4.00 2wh2K1 LEU 115 HB2 -0.00 -0.09 0.19 -0.04 1.64 1.70 2wh2K1 LEU 115 HB3 -0.00 -0.05 0.13 -0.04 1.64 1.68 2wh2K1 LEU 115 HG 0.00 0.28 0.01 -0.04 1.64 1.89 2wh2K1 LEU 115 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 2wh2K1 LEU 115 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2wh2K1 ASN 116 H -0.00 -0.03 0.08 -0.55 8.53 8.03 2wh2K1 ASN 116 HA -0.00 0.10 0.26 -0.75 4.76 4.37 2wh2K1 ASN 116 HB2 -0.00 0.35 0.03 -0.04 2.88 3.22 2wh2K1 ASN 116 HB3 -0.00 -0.08 -0.02 -0.04 2.79 2.65 2wh2K1 ASN 116 HD21 -0.00 -0.03 0.08 -0.04 7.03 7.04 2wh2K1 ASN 116 HD22 -0.00 -0.06 0.28 -0.04 7.74 7.92 2wh2K1 THR 117 H -0.00 0.23 0.01 -0.55 8.28 7.97 2wh2K1 THR 117 HA -0.01 0.12 0.73 -0.75 4.39 4.48 2wh2K1 THR 117 HB -0.01 -0.10 0.03 -0.04 4.32 4.20 2wh2K1 THR 117 HG23 -0.01 0.01 -0.24 -0.04 1.22 0.94 2wh2K1 THR 118 H -0.01 0.16 0.04 -0.55 8.28 7.93 2wh2K1 THR 118 HA -0.00 0.14 0.37 -0.75 4.39 4.14 2wh2K1 THR 118 HB -0.00 0.03 0.02 -0.04 4.32 4.33 2wh2K1 THR 118 HG23 -0.00 0.02 0.04 -0.04 1.22 1.25 2wh2K1 ASP 119 H -0.01 0.01 -0.10 -0.55 8.40 7.75 2wh2K1 ASP 119 HA -0.01 0.05 0.38 -0.75 4.63 4.29 2wh2K1 ASP 119 HB2 -0.02 0.01 0.07 -0.04 2.71 2.73 2wh2K1 ASP 119 HB3 -0.02 -0.22 0.10 -0.04 2.70 2.52 2wh2K1 LEU 120 H -0.01 0.13 0.22 -0.55 8.37 8.15 2wh2K1 LEU 120 HA -0.02 0.29 0.79 -0.75 4.35 4.66 2wh2K1 LEU 120 HB2 -0.01 0.00 0.15 -0.04 1.64 1.74 2wh2K1 LEU 120 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 2wh2K1 LEU 120 HG -0.01 0.11 0.03 -0.04 1.64 1.73 2wh2K1 LEU 120 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 2wh2K1 LEU 120 HD23 -0.01 0.01 0.13 -0.04 0.89 0.98 2wh2K1 GLU 121 H -0.03 -0.02 -0.04 -0.55 8.60 7.96 2wh2K1 GLU 121 HA -0.07 0.22 0.71 -0.75 4.29 4.39 2wh2K1 GLU 121 HB2 -0.05 0.05 -0.07 -0.04 2.09 1.97 2wh2K1 GLU 121 HB3 -0.07 0.09 0.07 -0.04 1.99 2.04 2wh2K1 GLU 121 HG2 -0.03 0.09 0.03 -0.04 2.34 2.39 2wh2K1 GLU 121 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2wh2K1 ALA 122 H -0.03 -0.04 -0.13 -0.55 8.40 7.65 2wh2K1 ALA 122 HA -0.04 0.09 0.34 -0.75 4.34 3.98 2wh2K1 ALA 122 HB3 -0.02 0.05 0.03 -0.04 1.41 1.42 2wh2K1 ALA 123 H -0.03 0.32 -0.29 -0.55 8.40 7.85 2wh2K1 ALA 123 HA -0.02 0.04 0.33 -0.75 4.34 3.94 2wh2K1 ALA 123 HB3 -0.02 0.06 0.06 -0.04 1.41 1.47 2wh2K1 ALA 124 H -0.04 0.25 -0.39 -0.55 8.40 7.66 2wh2K1 ALA 124 HA -0.05 0.05 0.23 -0.75 4.34 3.81 2wh2K1 ALA 124 HB3 -0.08 0.03 0.09 -0.04 1.41 1.40 2wh2K1 ARG 125 H -0.07 0.41 -0.66 -0.55 8.46 7.59 2wh2K1 ARG 125 HA -0.11 -0.01 0.44 -0.75 4.34 3.90 2wh2K1 ARG 125 HB2 -0.06 0.28 0.21 -0.04 1.90 2.29 2wh2K1 ARG 125 HB3 -0.07 -0.07 0.01 -0.04 1.80 1.63 2wh2K1 ARG 125 HG2 -0.13 -0.08 0.02 -0.04 1.67 1.44 2wh2K1 ARG 125 HG3 -0.10 0.56 0.10 -0.04 1.67 2.19 2wh2K1 ARG 125 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.09 2wh2K1 ARG 125 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.08 2wh2K1 MET 126 H -0.04 0.42 0.01 -0.55 8.47 8.31 2wh2K1 MET 126 HA -0.03 -0.00 0.36 -0.75 4.52 4.10 2wh2K1 MET 126 HB2 -0.01 -0.02 0.17 -0.04 2.15 2.25 2wh2K1 MET 126 HB3 -0.02 -0.03 0.11 -0.04 2.03 2.05 2wh2K1 MET 126 HG2 -0.02 0.25 0.15 -0.04 2.63 2.96 2wh2K1 MET 126 HG3 -0.01 -0.01 -0.06 -0.04 2.56 2.44 2wh2K1 MET 126 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.04 2wh2K1 ILE 127 H -0.04 0.17 -1.53 -0.55 8.25 6.30 2wh2K1 ILE 127 HA -0.01 0.15 0.81 -0.75 4.18 4.38 2wh2K1 ILE 127 HB -0.04 0.22 0.08 -0.04 1.89 2.11 2wh2K1 ILE 127 HG12 -0.02 0.31 -0.34 -0.04 1.49 1.40 2wh2K1 ILE 127 HG13 -0.02 -0.07 -0.20 -0.04 1.21 0.88 2wh2K1 ILE 127 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2wh2K1 ILE 127 HD13 -0.00 0.02 -0.14 -0.04 0.88 0.72 2wh2K1 ALA 128 H -0.06 0.61 0.32 -0.55 8.40 8.73 2wh2K1 ALA 128 HA -0.03 0.04 0.39 -0.75 4.34 3.98 2wh2K1 ALA 128 HB3 -0.11 0.01 0.13 -0.04 1.41 1.40 2wh2K1 GLY 129 H -0.03 0.39 -0.32 -0.55 8.43 7.92 2wh2K1 GLY 129 HA2 -0.01 0.06 0.53 -0.51 4.01 4.08 2wh2K1 GLY 129 HA3 -0.02 0.08 0.18 -0.51 4.01 3.74 2wh2K1 SER 130 H -0.01 0.16 -0.46 -0.55 8.46 7.60 2wh2K1 SER 130 HA 0.00 0.01 0.24 -0.75 4.49 3.99 2wh2K1 SER 130 HB2 -0.00 0.26 0.06 -0.04 3.95 4.23 2wh2K1 SER 130 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 2wh2K1 ALA 131 H -0.00 0.17 -1.17 -0.55 8.40 6.86 2wh2K1 ALA 131 HA 0.01 0.15 0.43 -0.75 4.34 4.18 2wh2K1 ALA 131 HB3 0.01 0.16 0.02 -0.04 1.41 1.56 2wh2K1 ARG 132 H 0.01 0.34 0.01 -0.55 8.46 8.26 2wh2K1 ARG 132 HA 0.01 -0.10 0.36 -0.75 4.34 3.86 2wh2K1 ARG 132 HB2 0.00 0.18 0.08 -0.04 1.90 2.12 2wh2K1 ARG 132 HB3 0.01 -0.04 0.13 -0.04 1.80 1.86 2wh2K1 ARG 132 HG2 0.01 0.03 0.11 -0.04 1.67 1.78 2wh2K1 ARG 132 HG3 0.01 0.01 0.07 -0.04 1.67 1.71 2wh2K1 ARG 132 HD2 0.01 -0.09 0.01 -0.04 3.22 3.11 2wh2K1 ARG 132 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2wh2K1 SER 133 H 0.01 0.07 -1.61 -0.55 8.46 6.38 2wh2K1 SER 133 HA 0.01 0.08 0.55 -0.75 4.49 4.38 2wh2K1 SER 133 HB2 0.01 0.39 -0.04 -0.04 3.95 4.28 2wh2K1 SER 133 HB3 0.01 -0.07 0.04 -0.04 3.93 3.88 2wh2K1 MET 134 H 0.01 0.61 -0.15 -0.55 8.47 8.39 2wh2K1 MET 134 HA 0.02 0.04 0.41 -0.75 4.52 4.24 2wh2K1 MET 134 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 2wh2K1 MET 134 HB3 0.02 0.04 -0.15 -0.04 2.03 1.90 2wh2K1 MET 134 HG2 0.01 0.13 -0.04 -0.04 2.63 2.70 2wh2K1 MET 134 HG3 0.01 0.01 -0.19 -0.04 2.56 2.35 2wh2K1 MET 134 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 2wh2K1 GLY 135 H 0.01 0.03 0.00 -0.55 8.43 7.93 2wh2K1 GLY 135 HA2 0.01 -0.18 0.24 -0.51 4.01 3.57 2wh2K1 GLY 135 HA3 0.00 0.19 0.43 -0.51 4.01 4.12 2wh2K1 VAL 136 H 0.01 0.14 -0.23 -0.55 8.24 7.61 2wh2K1 VAL 136 HA 0.01 0.39 0.76 -0.75 4.13 4.53 2wh2K1 VAL 136 HB 0.00 0.12 -0.26 -0.04 2.12 1.95 2wh2K1 VAL 136 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.87 2wh2K1 VAL 136 HG23 0.01 0.02 -0.35 -0.04 0.95 0.59 2wh2K1 GLU 137 H 0.02 0.12 -0.02 -0.55 8.60 8.16 2wh2K1 GLU 137 HA 0.03 -0.05 0.29 -0.75 4.29 3.81 2wh2K1 GLU 137 HB2 0.04 0.06 0.02 -0.04 2.09 2.17 2wh2K1 GLU 137 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 2wh2K1 GLU 137 HG2 0.02 0.07 -0.05 -0.04 2.34 2.34 2wh2K1 GLU 137 HG3 0.03 -0.03 -0.32 -0.04 2.34 1.98 2wh2K1 VAL 138 H 0.07 0.09 0.18 -0.55 8.24 8.03 2wh2K1 VAL 138 HA 0.10 0.23 0.83 -0.75 4.13 4.53 2wh2K1 VAL 138 HB 0.21 -0.03 -0.06 -0.04 2.12 2.20 2wh2K1 VAL 138 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 2wh2K1 VAL 138 HG23 0.15 -0.01 0.06 -0.04 0.95 1.10 2wh2K1 VAL 139 H 0.13 1.12 0.52 -0.55 8.24 9.47 2wh2K1 VAL 139 HA 0.03 0.11 0.60 -0.75 4.13 4.11 2wh2K1 VAL 139 HB 0.04 -0.27 0.18 -0.04 2.12 2.02 2wh2K1 VAL 139 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 2wh2K1 VAL 139 HG23 0.03 0.10 -0.21 -0.04 0.95 0.82 2wh2K1 GLY 140 H -0.06 0.40 0.12 -0.55 8.43 8.35 2wh2K1 GLY 140 HA2 -0.71 -0.08 0.21 -0.51 4.01 2.92 2wh2K1 GLY 140 HA3 -1.49 -0.04 0.30 -0.51 4.01 2.28