============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 12 1.000 -6.782 -3.993 -1.785 -99.200 -91.000 TYR 34 0.840 -5.336 -7.564 -4.878 -99.200 -91.000 PHE 36 1.000 2.849 -10.581 -10.843 -99.200 -91.000 TRP 37 1.040 3.324 -2.636 -8.996 -99.200 -91.000 TRP6 37 1.020 3.956 -0.518 -9.788 -99.200 -91.000 TYR 41 0.840 11.470 -1.616 -4.277 -99.200 -91.000 HIS 69 0.900 -4.206 1.211 14.857 -99.200 -91.000 HIS 70 0.900 -0.612 1.140 5.617 -99.200 -91.000 PHE 76 1.000 -2.607 -9.086 19.225 -99.200 -91.000 HIS 80 0.900 -2.282 -11.739 11.681 -99.200 -91.000 HIS 95 0.900 17.350 -1.656 13.123 -99.200 -91.000 PHE 118 1.000 6.195 -6.884 5.716 -99.200 -91.000 HIS 123 0.900 12.941 -6.652 -4.525 -99.200 -91.000 TRP 127 1.040 9.994 -13.437 -9.559 -99.200 -91.000 TRP6 127 1.020 9.331 -11.204 -9.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1twoA5 SER 1 HA -0.06 -0.07 0.19 -0.75 4.49 3.80 1twoA5 SER 1 HB2 -0.06 0.02 0.04 -0.04 3.95 3.90 1twoA5 SER 1 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 1twoA5 PRO 2 HA -0.11 0.20 0.48 -0.51 4.44 4.50 1twoA5 PRO 2 HB2 -0.17 -0.12 0.19 -0.04 2.28 2.14 1twoA5 PRO 2 HB3 -0.10 0.10 0.13 -0.04 2.02 2.11 1twoA5 PRO 2 HG2 -0.12 -0.05 0.04 -0.04 2.03 1.87 1twoA5 PRO 2 HG3 -0.08 0.09 0.06 -0.04 2.03 2.06 1twoA5 PRO 2 HD2 -0.09 0.02 0.11 -0.04 3.68 3.67 1twoA5 PRO 2 HD3 -0.07 0.27 0.14 -0.04 3.65 3.96 1twoA5 GLU 3 H -0.25 0.20 0.13 -0.55 8.60 8.13 1twoA5 GLU 3 HA -0.50 0.10 0.36 -0.75 4.29 3.49 1twoA5 GLU 3 HB2 -0.44 -0.04 -0.07 -0.04 2.09 1.50 1twoA5 GLU 3 HB3 -1.83 0.05 0.06 -0.04 1.99 0.23 1twoA5 GLU 3 HG2 -0.21 0.12 0.09 -0.04 2.34 2.30 1twoA5 GLU 3 HG3 -0.31 -0.04 0.08 -0.04 2.34 2.03 1twoA5 ILE 4 H -0.23 -0.01 -0.53 -0.55 8.25 6.93 1twoA5 ILE 4 HA -0.15 0.10 0.34 -0.75 4.18 3.71 1twoA5 ILE 4 HB -0.11 0.02 -0.06 -0.04 1.89 1.69 1twoA5 ILE 4 HG12 -0.15 -0.08 -0.01 -0.04 1.49 1.20 1twoA5 ILE 4 HG13 -0.12 0.00 -0.04 -0.04 1.21 1.01 1twoA5 ILE 4 HG23 -0.07 -0.00 -0.03 -0.04 0.93 0.78 1twoA5 ILE 4 HD13 -0.12 -0.04 -0.06 -0.04 0.88 0.62 1twoA5 MET 5 H -0.16 0.45 -0.40 -0.55 8.47 7.81 1twoA5 MET 5 HA -0.08 0.06 0.48 -0.75 4.52 4.23 1twoA5 MET 5 HB2 -0.09 -0.06 -0.08 -0.04 2.15 1.87 1twoA5 MET 5 HB3 -0.08 0.06 -0.09 -0.04 2.03 1.87 1twoA5 MET 5 HG2 -0.06 -0.05 -0.02 -0.04 2.63 2.47 1twoA5 MET 5 HG3 -0.05 0.00 0.02 -0.04 2.56 2.49 1twoA5 MET 5 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.02 1twoA5 LYS 6 H -0.26 0.40 -0.81 -0.55 8.42 7.19 1twoA5 LYS 6 HA -0.09 0.11 0.92 -0.75 4.32 4.50 1twoA5 LYS 6 HB2 -0.15 0.03 -0.11 -0.04 1.87 1.59 1twoA5 LYS 6 HB3 -0.37 -0.02 0.14 -0.04 1.79 1.50 1twoA5 LYS 6 HG2 -0.06 -0.05 -0.31 -0.04 1.46 1.01 1twoA5 LYS 6 HG3 -0.05 -0.01 -0.06 -0.04 1.46 1.30 1twoA5 LYS 6 HD2 -0.11 0.02 -0.04 -0.04 1.69 1.52 1twoA5 LYS 6 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1twoA5 LYS 6 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1twoA5 LYS 6 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1twoA5 ASN 7 H -0.03 0.28 0.07 -0.55 8.53 8.30 1twoA5 ASN 7 HA -0.04 0.18 0.95 -0.75 4.76 5.10 1twoA5 ASN 7 HB2 0.04 -0.19 0.00 -0.04 2.88 2.70 1twoA5 ASN 7 HB3 -0.03 0.14 -0.16 -0.04 2.79 2.69 1twoA5 ASN 7 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1twoA5 ASN 7 HD22 -0.02 0.07 -0.07 -0.04 7.74 7.69 1twoA5 LEU 8 H 0.28 0.09 0.08 -0.55 8.37 8.27 1twoA5 LEU 8 HA 0.13 0.18 0.36 -0.75 4.35 4.27 1twoA5 LEU 8 HB2 0.42 0.14 0.08 -0.04 1.64 2.23 1twoA5 LEU 8 HB3 0.24 -0.28 -0.06 -0.04 1.64 1.50 1twoA5 LEU 8 HG 0.12 0.13 0.03 -0.04 1.64 1.89 1twoA5 LEU 8 HD13 0.06 -0.01 0.08 -0.04 0.93 1.02 1twoA5 LEU 8 HD23 0.10 0.02 0.08 -0.04 0.89 1.05 1twoA5 SER 9 H 0.08 0.15 0.15 -0.55 8.46 8.29 1twoA5 SER 9 HA 0.05 0.19 0.39 -0.75 4.49 4.36 1twoA5 SER 9 HB2 0.04 -0.22 0.24 -0.04 3.95 3.97 1twoA5 SER 9 HB3 0.03 0.09 0.08 -0.04 3.93 4.08 1twoA5 ASN 10 H 0.04 -0.02 0.10 -0.55 8.53 8.10 1twoA5 ASN 10 HA 0.05 0.28 0.95 -0.75 4.76 5.28 1twoA5 ASN 10 HB2 0.01 0.00 0.05 -0.04 2.88 2.91 1twoA5 ASN 10 HB3 0.01 0.03 -0.03 -0.04 2.79 2.76 1twoA5 ASN 10 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 1twoA5 ASN 10 HD22 0.02 0.06 -0.06 -0.04 7.74 7.71 1twoA5 ASN 11 H 0.02 0.03 0.10 -0.55 8.53 8.13 1twoA5 ASN 11 HA -0.06 0.11 0.32 -0.75 4.76 4.39 1twoA5 ASN 11 HB2 -0.01 -0.00 0.10 -0.04 2.88 2.93 1twoA5 ASN 11 HB3 -0.03 -0.03 -0.07 -0.04 2.79 2.63 1twoA5 ASN 11 HD21 -0.19 0.03 -0.04 -0.04 7.03 6.79 1twoA5 ASN 11 HD22 -0.33 -0.00 -0.04 -0.04 7.74 7.32 1twoA5 PHE 12 H 0.15 -0.12 -0.98 -0.55 8.34 6.85 1twoA5 PHE 12 HA -0.00 0.28 0.95 -0.75 4.62 5.08 1twoA5 PHE 12 HB2 0.04 -0.18 0.04 -0.04 3.15 3.01 1twoA5 PHE 12 HB3 0.06 0.12 0.03 -0.04 3.06 3.23 1twoA5 PHE 12 HD2 0.01 -0.09 -0.02 -0.04 7.28 7.13 1twoA5 PHE 12 HE2 -0.18 0.02 -0.05 -0.04 7.38 7.14 1twoA5 PHE 12 HZ -0.43 0.04 -0.06 -0.04 7.32 6.83 1twoA5 GLY 13 H 0.20 0.33 -0.16 -0.55 8.43 8.26 1twoA5 GLY 13 HA2 0.09 0.04 0.30 -0.51 4.01 3.94 1twoA5 GLY 13 HA3 0.08 0.29 0.30 -0.51 4.01 4.17 1twoA5 LYS 14 H 0.07 0.24 -0.45 -0.55 8.42 7.72 1twoA5 LYS 14 HA 0.03 0.10 0.64 -0.75 4.32 4.34 1twoA5 LYS 14 HB2 0.03 -0.12 0.14 -0.04 1.87 1.87 1twoA5 LYS 14 HB3 0.01 0.12 -0.02 -0.04 1.79 1.86 1twoA5 LYS 14 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1twoA5 LYS 14 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.41 1twoA5 LYS 14 HD2 -0.00 0.02 -0.30 -0.04 1.69 1.37 1twoA5 LYS 14 HD3 0.00 0.01 -0.08 -0.04 1.68 1.56 1twoA5 LYS 14 HE2 -0.00 -0.06 -0.16 -0.04 2.99 2.72 1twoA5 LYS 14 HE3 -0.01 0.01 -0.12 -0.04 2.99 2.83 1twoA5 ALA 15 H 0.03 0.37 -0.17 -0.55 8.40 8.09 1twoA5 ALA 15 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 1twoA5 ALA 15 HB3 -0.05 0.08 0.09 -0.04 1.41 1.49 1twoA5 MET 16 H 0.12 1.33 -0.10 -0.55 8.47 9.28 1twoA5 MET 16 HA 0.09 -0.00 0.31 -0.75 4.52 4.17 1twoA5 MET 16 HB2 0.11 0.06 -0.10 -0.04 2.15 2.17 1twoA5 MET 16 HB3 0.09 -0.03 -0.08 -0.04 2.03 1.96 1twoA5 MET 16 HG2 0.38 0.06 -0.09 -0.04 2.63 2.94 1twoA5 MET 16 HG3 0.21 -0.01 -0.21 -0.04 2.56 2.51 1twoA5 MET 16 HE3 0.14 -0.04 -0.30 -0.04 2.10 1.85 1twoA5 ASP 17 H 0.05 0.37 -0.39 -0.55 8.40 7.89 1twoA5 ASP 17 HA 0.03 0.03 0.44 -0.75 4.63 4.38 1twoA5 ASP 17 HB2 0.03 0.12 0.20 -0.04 2.71 3.02 1twoA5 ASP 17 HB3 0.03 0.03 0.27 -0.04 2.70 2.99 1twoA5 GLN 18 H 0.02 1.16 0.07 -0.55 8.47 9.17 1twoA5 GLN 18 HA 0.01 0.03 0.43 -0.75 4.36 4.08 1twoA5 GLN 18 HB2 0.01 0.21 0.09 -0.04 2.15 2.41 1twoA5 GLN 18 HB3 0.00 -0.06 -0.04 -0.04 2.02 1.88 1twoA5 GLN 18 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 1twoA5 GLN 18 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 1twoA5 GLN 18 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1twoA5 GLN 18 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1twoA5 CYS 19 H 0.02 0.84 -0.23 -0.55 8.50 8.58 1twoA5 CYS 19 HA 0.01 -0.05 0.39 -0.75 4.58 4.17 1twoA5 CYS 19 HB2 0.04 0.15 0.16 -0.04 2.97 3.28 1twoA5 CYS 19 HB3 0.04 -0.16 -0.07 -0.04 2.97 2.74 1twoA5 LYS 20 H 0.03 0.43 -0.50 -0.55 8.42 7.83 1twoA5 LYS 20 HA 0.03 0.20 0.34 -0.75 4.32 4.13 1twoA5 LYS 20 HB2 0.03 0.20 0.20 -0.04 1.87 2.26 1twoA5 LYS 20 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1twoA5 LYS 20 HG2 0.02 0.16 0.14 -0.04 1.46 1.73 1twoA5 LYS 20 HG3 0.02 -0.21 0.18 -0.04 1.46 1.42 1twoA5 LYS 20 HD2 0.01 -0.28 0.12 -0.04 1.69 1.50 1twoA5 LYS 20 HD3 0.01 0.09 0.06 -0.04 1.68 1.80 1twoA5 LYS 20 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 1twoA5 LYS 20 HE3 0.00 -0.01 0.03 -0.04 2.99 2.96 1twoA5 ASP 21 H 0.02 0.31 -1.04 -0.55 8.40 7.14 1twoA5 ASP 21 HA 0.01 0.22 0.97 -0.75 4.63 5.08 1twoA5 ASP 21 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 1twoA5 ASP 21 HB3 0.01 0.04 0.30 -0.04 2.70 3.01 1twoA5 GLU 22 H 0.01 0.70 0.29 -0.55 8.60 9.05 1twoA5 GLU 22 HA 0.01 0.03 0.37 -0.75 4.29 3.94 1twoA5 GLU 22 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 1twoA5 GLU 22 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1twoA5 GLU 22 HG2 0.01 -0.08 0.26 -0.04 2.34 2.48 1twoA5 GLU 22 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1twoA5 LEU 23 H 0.02 0.35 -0.17 -0.55 8.37 8.02 1twoA5 LEU 23 HA 0.02 0.16 0.77 -0.75 4.35 4.54 1twoA5 LEU 23 HB2 0.03 -0.02 -0.00 -0.04 1.64 1.61 1twoA5 LEU 23 HB3 0.03 -0.08 0.07 -0.04 1.64 1.62 1twoA5 LEU 23 HG 0.01 -0.08 -0.05 -0.04 1.64 1.48 1twoA5 LEU 23 HD13 0.02 0.00 -0.09 -0.04 0.93 0.83 1twoA5 LEU 23 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 1twoA5 SER 24 H 0.02 -0.02 -0.81 -0.55 8.46 7.11 1twoA5 SER 24 HA 0.02 0.41 0.15 -0.75 4.49 4.31 1twoA5 SER 24 HB2 0.01 0.07 -0.24 -0.04 3.95 3.75 1twoA5 SER 24 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 1twoA5 LEU 25 H 0.03 -0.03 -0.86 -0.55 8.37 6.95 1twoA5 LEU 25 HA 0.03 0.16 0.57 -0.75 4.35 4.36 1twoA5 LEU 25 HB2 0.05 -0.08 0.06 -0.04 1.64 1.62 1twoA5 LEU 25 HB3 0.04 0.09 -0.05 -0.04 1.64 1.68 1twoA5 LEU 25 HG 0.06 -0.06 -0.16 -0.04 1.64 1.44 1twoA5 LEU 25 HD13 0.04 0.00 -0.40 -0.04 0.93 0.53 1twoA5 LEU 25 HD23 0.07 -0.05 -0.34 -0.04 0.89 0.53 1twoA5 PRO 26 HA 0.01 0.19 0.59 -0.51 4.44 4.73 1twoA5 PRO 26 HB2 -0.00 -0.22 0.11 -0.04 2.28 2.13 1twoA5 PRO 26 HB3 0.00 0.17 0.13 -0.04 2.02 2.28 1twoA5 PRO 26 HG2 0.03 -0.08 0.15 -0.04 2.03 2.09 1twoA5 PRO 26 HG3 0.02 0.15 0.12 -0.04 2.03 2.27 1twoA5 PRO 26 HD2 0.05 -0.01 0.17 -0.04 3.68 3.85 1twoA5 PRO 26 HD3 0.03 0.26 0.23 -0.04 3.65 4.13 1twoA5 ASP 27 H 0.01 0.32 0.19 -0.55 8.40 8.38 1twoA5 ASP 27 HA 0.05 0.08 0.30 -0.75 4.63 4.31 1twoA5 ASP 27 HB2 0.03 0.15 0.11 -0.04 2.71 2.95 1twoA5 ASP 27 HB3 0.01 0.01 -0.02 -0.04 2.70 2.67 1twoA5 SER 28 H -0.01 -0.02 -0.81 -0.55 8.46 7.08 1twoA5 SER 28 HA -0.05 0.20 0.53 -0.75 4.49 4.42 1twoA5 SER 28 HB2 -0.09 0.06 -0.05 -0.04 3.95 3.83 1twoA5 SER 28 HB3 -0.05 0.06 0.00 -0.04 3.93 3.90 1twoA5 VAL 29 H -0.02 0.26 -0.06 -0.55 8.24 7.86 1twoA5 VAL 29 HA -0.35 0.13 0.41 -0.75 4.13 3.56 1twoA5 VAL 29 HB 0.19 0.01 0.05 -0.04 2.12 2.32 1twoA5 VAL 29 HG13 -0.01 -0.00 0.05 -0.04 0.97 0.97 1twoA5 VAL 29 HG23 0.13 -0.05 -0.03 -0.04 0.95 0.96 1twoA5 VAL 30 H 0.08 0.24 -0.34 -0.55 8.24 7.66 1twoA5 VAL 30 HA 0.29 0.12 0.52 -0.75 4.13 4.32 1twoA5 VAL 30 HB 0.13 -0.03 -0.07 -0.04 2.12 2.12 1twoA5 VAL 30 HG13 0.09 0.00 -0.11 -0.04 0.97 0.90 1twoA5 VAL 30 HG23 0.16 0.02 -0.13 -0.04 0.95 0.95 1twoA5 ALA 31 H 0.02 0.22 -0.50 -0.55 8.40 7.60 1twoA5 ALA 31 HA 0.08 0.07 0.38 -0.75 4.34 4.12 1twoA5 ALA 31 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.50 1twoA5 ASP 32 H -0.11 0.20 -0.81 -0.55 8.40 7.14 1twoA5 ASP 32 HA -0.23 0.07 0.47 -0.75 4.63 4.19 1twoA5 ASP 32 HB2 -0.81 0.08 0.10 -0.04 2.71 2.03 1twoA5 ASP 32 HB3 -1.65 0.26 0.07 -0.04 2.70 1.35 1twoA5 LEU 33 H 0.45 0.34 -0.32 -0.55 8.37 8.30 1twoA5 LEU 33 HA 0.68 -0.06 0.26 -0.75 4.35 4.48 1twoA5 LEU 33 HB2 0.44 0.08 0.17 -0.04 1.64 2.28 1twoA5 LEU 33 HB3 0.23 0.04 -0.05 -0.04 1.64 1.82 1twoA5 LEU 33 HG 0.11 -0.05 0.01 -0.04 1.64 1.67 1twoA5 LEU 33 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1twoA5 LEU 33 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 1twoA5 TYR 34 H 0.23 0.20 -0.79 -0.55 8.29 7.37 1twoA5 TYR 34 HA 0.04 0.07 0.38 -0.75 4.56 4.30 1twoA5 TYR 34 HB2 -0.08 0.02 -0.01 -0.04 3.06 2.95 1twoA5 TYR 34 HB3 -0.12 -0.04 -0.15 -0.04 2.98 2.63 1twoA5 TYR 34 HD2 -0.22 -0.00 0.06 -0.04 7.15 6.94 1twoA5 TYR 34 HE2 -0.38 -0.04 0.11 -0.04 6.85 6.50 1twoA5 ASN 35 H 0.06 0.37 -0.31 -0.55 8.53 8.11 1twoA5 ASN 35 HA -0.48 0.00 0.48 -0.75 4.76 4.00 1twoA5 ASN 35 HB2 -0.16 0.12 0.28 -0.04 2.88 3.09 1twoA5 ASN 35 HB3 -0.46 -0.09 0.09 -0.04 2.79 2.29 1twoA5 ASN 35 HD21 -0.31 -0.02 0.02 -0.04 7.03 6.68 1twoA5 ASN 35 HD22 -2.32 0.04 -0.04 -0.04 7.74 5.37 1twoA5 PHE 36 H 0.38 0.01 0.13 -0.55 8.34 8.29 1twoA5 PHE 36 HA 0.22 0.10 0.23 -0.75 4.62 4.42 1twoA5 PHE 36 HB2 0.37 -0.07 0.24 -0.04 3.15 3.65 1twoA5 PHE 36 HB3 0.22 0.23 0.45 -0.04 3.06 3.92 1twoA5 PHE 36 HD2 0.25 0.03 -0.20 -0.04 7.28 7.31 1twoA5 PHE 36 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 1twoA5 PHE 36 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 1twoA5 TRP 37 H 0.82 0.20 0.08 -0.55 7.97 8.53 1twoA5 TRP 37 HA 0.30 0.21 0.70 -0.75 4.62 5.08 1twoA5 TRP 37 HB2 0.15 0.03 0.13 -0.04 3.23 3.50 1twoA5 TRP 37 HB3 0.24 0.00 0.04 -0.04 3.23 3.47 1twoA5 TRP 37 HD1 0.12 0.10 -0.56 -0.04 7.22 6.84 1twoA5 TRP 37 HE1 0.08 -0.07 -0.10 -0.04 10.20 10.06 1twoA5 TRP 37 HE3 0.07 -0.01 0.03 -0.04 7.59 7.64 1twoA5 TRP 37 HZ2 0.06 -0.01 -0.00 -0.04 7.44 7.44 1twoA5 TRP 37 HZ3 0.04 -0.02 -0.02 -0.04 7.13 7.08 1twoA5 TRP 37 HH2 0.04 -0.12 -0.00 -0.04 7.19 7.07 1twoA5 LYS 38 H 0.22 0.13 -0.70 -0.55 8.42 7.51 1twoA5 LYS 38 HA -0.19 0.09 0.23 -0.75 4.32 3.70 1twoA5 LYS 38 HB2 0.07 0.01 -0.03 -0.04 1.87 1.87 1twoA5 LYS 38 HB3 0.02 0.05 -0.17 -0.04 1.79 1.65 1twoA5 LYS 38 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1twoA5 LYS 38 HG3 0.10 -0.01 -0.03 -0.04 1.46 1.49 1twoA5 LYS 38 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1twoA5 LYS 38 HD3 -0.08 0.02 -0.04 -0.04 1.68 1.54 1twoA5 LYS 38 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1twoA5 LYS 38 HE3 0.06 0.08 -0.02 -0.04 2.99 3.08 1twoA5 ASP 39 H 0.09 0.14 -0.35 -0.55 8.40 7.73 1twoA5 ASP 39 HA 0.08 0.05 0.25 -0.75 4.63 4.26 1twoA5 ASP 39 HB2 0.10 0.02 0.02 -0.04 2.71 2.81 1twoA5 ASP 39 HB3 0.11 0.07 0.10 -0.04 2.70 2.93 1twoA5 ASP 40 H -0.28 0.71 -0.74 -0.55 8.40 7.55 1twoA5 ASP 40 HA -0.38 0.04 0.66 -0.75 4.63 4.19 1twoA5 ASP 40 HB2 0.11 -0.09 0.07 -0.04 2.71 2.76 1twoA5 ASP 40 HB3 -1.19 0.12 0.22 -0.04 2.70 1.80 1twoA5 TYR 41 H -0.64 0.21 0.12 -0.55 8.29 7.44 1twoA5 TYR 41 HA -0.26 0.22 0.58 -0.75 4.56 4.35 1twoA5 TYR 41 HB2 -0.10 -0.14 0.02 -0.04 3.06 2.80 1twoA5 TYR 41 HB3 -0.12 -0.04 0.10 -0.04 2.98 2.88 1twoA5 TYR 41 HD2 -0.16 0.02 -0.15 -0.04 7.15 6.82 1twoA5 TYR 41 HE2 -0.22 -0.05 -0.15 -0.04 6.85 6.39 1twoA5 VAL 42 H 0.03 0.22 0.07 -0.55 8.24 8.01 1twoA5 VAL 42 HA 0.01 0.07 -0.20 -0.75 4.13 3.26 1twoA5 VAL 42 HB 0.02 0.05 0.04 -0.04 2.12 2.19 1twoA5 VAL 42 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1twoA5 VAL 42 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 1twoA5 MET 43 H 0.07 -0.01 -0.80 -0.55 8.47 7.18 1twoA5 MET 43 HA 0.03 0.02 0.21 -0.75 4.52 4.03 1twoA5 MET 43 HB2 0.06 -0.08 -0.02 -0.04 2.15 2.08 1twoA5 MET 43 HB3 0.00 0.05 -0.11 -0.04 2.03 1.93 1twoA5 MET 43 HG2 0.04 0.02 0.01 -0.04 2.63 2.65 1twoA5 MET 43 HG3 0.04 0.01 0.06 -0.04 2.56 2.62 1twoA5 MET 43 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 1twoA5 THR 44 H 0.00 0.58 -0.67 -0.55 8.28 7.65 1twoA5 THR 44 HA 0.05 0.17 0.94 -0.75 4.39 4.80 1twoA5 THR 44 HB 0.02 0.06 0.01 -0.04 4.32 4.37 1twoA5 THR 44 HG23 0.21 -0.01 -0.16 -0.04 1.22 1.22 1twoA5 ASP 45 H 0.05 0.26 -0.10 -0.55 8.40 8.06 1twoA5 ASP 45 HA 0.11 0.23 1.00 -0.75 4.63 5.22 1twoA5 ASP 45 HB2 0.33 0.10 -0.09 -0.04 2.71 3.00 1twoA5 ASP 45 HB3 0.44 0.01 0.11 -0.04 2.70 3.21 1twoA5 ARG 46 H 0.06 0.31 0.11 -0.55 8.46 8.39 1twoA5 ARG 46 HA 0.04 0.07 0.53 -0.75 4.34 4.21 1twoA5 ARG 46 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 1twoA5 ARG 46 HB3 0.04 0.15 0.09 -0.04 1.80 2.04 1twoA5 ARG 46 HG2 0.04 0.10 0.01 -0.04 1.67 1.78 1twoA5 ARG 46 HG3 0.05 -0.22 0.10 -0.04 1.67 1.56 1twoA5 ARG 46 HD2 0.04 0.04 -0.15 -0.04 3.22 3.11 1twoA5 ARG 46 HD3 0.04 -0.12 -0.62 -0.04 3.22 2.48 1twoA5 LEU 47 H 0.08 0.17 -0.06 -0.55 8.37 8.01 1twoA5 LEU 47 HA 0.06 0.10 0.35 -0.75 4.35 4.10 1twoA5 LEU 47 HB2 0.11 0.00 0.01 -0.04 1.64 1.71 1twoA5 LEU 47 HB3 0.07 0.05 0.01 -0.04 1.64 1.73 1twoA5 LEU 47 HG 0.05 0.11 0.05 -0.04 1.64 1.82 1twoA5 LEU 47 HD13 0.04 0.02 0.02 -0.04 0.93 0.98 1twoA5 LEU 47 HD23 0.08 -0.00 0.09 -0.04 0.89 1.01 1twoA5 ALA 48 H 0.17 0.20 -0.51 -0.55 8.40 7.71 1twoA5 ALA 48 HA 0.21 -0.02 0.22 -0.75 4.34 4.00 1twoA5 ALA 48 HB3 0.40 0.07 -0.06 -0.04 1.41 1.79 1twoA5 GLY 49 H 0.06 0.35 -0.42 -0.55 8.43 7.87 1twoA5 GLY 49 HA2 0.03 0.08 0.53 -0.51 4.01 4.14 1twoA5 GLY 49 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 1twoA5 CYS 50 H 0.05 0.39 -0.03 -0.55 8.50 8.36 1twoA5 CYS 50 HA 0.02 0.16 0.57 -0.75 4.58 4.58 1twoA5 CYS 50 HB2 0.04 -0.04 0.08 -0.04 2.97 3.01 1twoA5 CYS 50 HB3 0.03 0.00 -0.06 -0.04 2.97 2.90 1twoA5 ALA 51 H 0.06 1.17 0.12 -0.55 8.40 9.20 1twoA5 ALA 51 HA 0.03 0.02 0.35 -0.75 4.34 3.99 1twoA5 ALA 51 HB3 0.08 0.01 -0.04 -0.04 1.41 1.42 1twoA5 ILE 52 H 0.06 0.42 -0.33 -0.55 8.25 7.86 1twoA5 ILE 52 HA 0.02 0.03 0.35 -0.75 4.18 3.83 1twoA5 ILE 52 HB 0.09 0.10 0.14 -0.04 1.89 2.17 1twoA5 ILE 52 HG12 0.06 0.02 -0.02 -0.04 1.49 1.51 1twoA5 ILE 52 HG13 0.10 -0.02 -0.13 -0.04 1.21 1.12 1twoA5 ILE 52 HG23 0.06 -0.04 0.05 -0.04 0.93 0.96 1twoA5 ILE 52 HD13 0.02 -0.02 0.05 -0.04 0.88 0.88 1twoA5 ASN 53 H 0.01 0.33 -0.53 -0.55 8.53 7.79 1twoA5 ASN 53 HA -0.12 -0.01 0.36 -0.75 4.76 4.23 1twoA5 ASN 53 HB2 0.02 0.22 0.32 -0.04 2.88 3.39 1twoA5 ASN 53 HB3 -0.03 -0.04 -0.04 -0.04 2.79 2.64 1twoA5 ASN 53 HD21 0.10 -0.08 -0.10 -0.04 7.03 6.91 1twoA5 ASN 53 HD22 0.04 -0.03 -0.10 -0.04 7.74 7.61 1twoA5 CYS 54 H -0.06 0.63 -0.17 -0.55 8.50 8.36 1twoA5 CYS 54 HA -0.09 0.01 0.39 -0.75 4.58 4.13 1twoA5 CYS 54 HB2 -0.03 -0.06 0.08 -0.04 2.97 2.92 1twoA5 CYS 54 HB3 -0.02 0.14 0.15 -0.04 2.97 3.20 1twoA5 LEU 55 H -0.15 0.31 -0.85 -0.55 8.37 7.14 1twoA5 LEU 55 HA -0.14 -0.03 0.38 -0.75 4.35 3.81 1twoA5 LEU 55 HB2 -0.12 -0.02 0.21 -0.04 1.64 1.66 1twoA5 LEU 55 HB3 -0.21 0.07 0.10 -0.04 1.64 1.55 1twoA5 LEU 55 HG -0.47 -0.04 0.01 -0.04 1.64 1.10 1twoA5 LEU 55 HD13 -0.43 0.06 -0.07 -0.04 0.93 0.44 1twoA5 LEU 55 HD23 -0.33 0.06 0.11 -0.04 0.89 0.69 1twoA5 ALA 56 H -0.41 0.49 -0.40 -0.55 8.40 7.53 1twoA5 ALA 56 HA -0.15 0.04 0.39 -0.75 4.34 3.86 1twoA5 ALA 56 HB3 -0.32 0.01 0.04 -0.04 1.41 1.09 1twoA5 THR 57 H -0.14 0.62 -0.60 -0.55 8.28 7.61 1twoA5 THR 57 HA -0.06 -0.05 0.33 -0.75 4.39 3.86 1twoA5 THR 57 HB -0.05 0.02 0.18 -0.04 4.32 4.43 1twoA5 THR 57 HG23 -0.07 -0.05 -0.06 -0.04 1.22 1.00 1twoA5 LYS 58 H -0.07 0.18 -0.41 -0.55 8.42 7.57 1twoA5 LYS 58 HA -0.03 0.16 1.07 -0.75 4.32 4.76 1twoA5 LYS 58 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 1twoA5 LYS 58 HB3 -0.03 -0.17 0.08 -0.04 1.79 1.63 1twoA5 LYS 58 HG2 -0.03 0.08 -0.26 -0.04 1.46 1.21 1twoA5 LYS 58 HG3 -0.02 -0.00 -0.06 -0.04 1.46 1.34 1twoA5 LYS 58 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 1twoA5 LYS 58 HD3 -0.02 0.06 0.07 -0.04 1.68 1.75 1twoA5 LYS 58 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1twoA5 LYS 58 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1twoA5 LEU 59 H -0.04 0.28 0.21 -0.55 8.37 8.27 1twoA5 LEU 59 HA -0.09 0.07 0.58 -0.75 4.35 4.15 1twoA5 LEU 59 HB2 -0.09 0.05 0.09 -0.04 1.64 1.65 1twoA5 LEU 59 HB3 -0.23 -0.00 0.22 -0.04 1.64 1.58 1twoA5 LEU 59 HG -0.00 0.05 0.12 -0.04 1.64 1.76 1twoA5 LEU 59 HD13 0.15 -0.00 0.05 -0.04 0.93 1.08 1twoA5 LEU 59 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 1twoA5 ASP 60 H -0.04 0.03 -0.25 -0.55 8.40 7.59 1twoA5 ASP 60 HA -0.05 0.45 0.50 -0.75 4.63 4.77 1twoA5 ASP 60 HB2 -0.03 -0.08 0.08 -0.04 2.71 2.64 1twoA5 ASP 60 HB3 -0.02 0.01 -0.11 -0.04 2.70 2.54 1twoA5 VAL 61 H -0.05 0.16 -0.34 -0.55 8.24 7.47 1twoA5 VAL 61 HA -0.02 0.10 0.47 -0.75 4.13 3.92 1twoA5 VAL 61 HB -0.03 -0.16 0.09 -0.04 2.12 1.98 1twoA5 VAL 61 HG13 -0.02 -0.03 -0.02 -0.04 0.97 0.86 1twoA5 VAL 61 HG23 -0.07 -0.05 0.15 -0.04 0.95 0.95 1twoA5 VAL 62 H -0.07 0.18 -0.20 -0.55 8.24 7.60 1twoA5 VAL 62 HA -0.04 0.10 0.61 -0.75 4.13 4.05 1twoA5 VAL 62 HB -0.05 -0.05 -0.05 -0.04 2.12 1.92 1twoA5 VAL 62 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.84 1twoA5 VAL 62 HG23 -0.08 0.10 0.19 -0.04 0.95 1.12 1twoA5 ASP 63 H -0.09 0.85 0.02 -0.55 8.40 8.63 1twoA5 ASP 63 HA -0.07 0.21 1.07 -0.75 4.63 5.09 1twoA5 ASP 63 HB2 -0.16 -0.27 0.21 -0.04 2.71 2.45 1twoA5 ASP 63 HB3 -0.15 -0.19 0.15 -0.04 2.70 2.47 1twoA5 PRO 64 HA -0.04 0.23 0.65 -0.51 4.44 4.77 1twoA5 PRO 64 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 1twoA5 PRO 64 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1twoA5 PRO 64 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.07 1twoA5 PRO 64 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 1twoA5 PRO 64 HD2 -0.05 -0.08 0.27 -0.04 3.68 3.78 1twoA5 PRO 64 HD3 -0.03 0.37 0.02 -0.04 3.65 3.97 1twoA5 ASP 65 H -0.06 0.06 0.05 -0.55 8.40 7.90 1twoA5 ASP 65 HA -0.04 0.28 0.88 -0.75 4.63 5.00 1twoA5 ASP 65 HB2 -0.05 -0.04 0.04 -0.04 2.71 2.61 1twoA5 ASP 65 HB3 -0.08 0.03 -0.01 -0.04 2.70 2.60 1twoA5 GLY 66 H -0.09 -0.10 -0.40 -0.55 8.43 7.29 1twoA5 GLY 66 HA2 -0.15 0.13 0.24 -0.51 4.01 3.72 1twoA5 GLY 66 HA3 -0.03 0.22 0.70 -0.51 4.01 4.39 1twoA5 ASN 67 H -0.12 -0.06 0.13 -0.55 8.53 7.93 1twoA5 ASN 67 HA -0.20 0.08 0.30 -0.75 4.76 4.18 1twoA5 ASN 67 HB2 -0.08 0.03 0.13 -0.04 2.88 2.92 1twoA5 ASN 67 HB3 -0.08 0.02 0.22 -0.04 2.79 2.90 1twoA5 ASN 67 HD21 -0.00 -0.04 -0.17 -0.04 7.03 6.78 1twoA5 ASN 67 HD22 -0.03 0.14 -0.15 -0.04 7.74 7.65 1twoA5 LEU 68 H -0.16 0.21 -0.24 -0.55 8.37 7.64 1twoA5 LEU 68 HA 0.02 0.05 0.42 -0.75 4.35 4.09 1twoA5 LEU 68 HB2 0.02 -0.24 0.26 -0.04 1.64 1.64 1twoA5 LEU 68 HB3 -0.03 0.16 -0.32 -0.04 1.64 1.41 1twoA5 LEU 68 HG 0.01 0.07 -0.19 -0.04 1.64 1.49 1twoA5 LEU 68 HD13 -0.07 -0.03 -0.48 -0.04 0.93 0.31 1twoA5 LEU 68 HD23 0.02 -0.01 -0.27 -0.04 0.89 0.59 1twoA5 HIS 69 H 0.09 0.14 0.02 -0.55 8.41 8.12 1twoA5 HIS 69 HA 0.02 0.08 0.75 -0.75 4.63 4.72 1twoA5 HIS 69 HB2 -0.00 0.15 0.06 -0.04 3.26 3.43 1twoA5 HIS 69 HB3 0.01 0.07 0.01 -0.04 3.20 3.24 1twoA5 HIS 69 HD2 -0.04 -0.09 -0.33 -0.04 6.97 6.47 1twoA5 HIS 69 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 1twoA5 HIS 70 H 0.12 0.14 0.03 -0.55 8.41 8.16 1twoA5 HIS 70 HA 0.02 -0.00 0.27 -0.75 4.63 4.16 1twoA5 HIS 70 HB2 -0.02 0.00 0.11 -0.04 3.26 3.32 1twoA5 HIS 70 HB3 0.01 0.05 -0.01 -0.04 3.20 3.21 1twoA5 HIS 70 HD2 0.00 -0.01 -0.10 -0.04 6.97 6.82 1twoA5 HIS 70 HE1 -0.03 0.06 -0.07 -0.04 7.75 7.66 1twoA5 GLY 71 H -0.39 0.12 0.09 -0.55 8.43 7.70 1twoA5 GLY 71 HA2 -0.07 -0.02 0.40 -0.51 4.01 3.80 1twoA5 GLY 71 HA3 0.02 0.13 0.49 -0.51 4.01 4.13 1twoA5 ASN 72 H 0.04 0.71 -0.74 -0.55 8.53 8.00 1twoA5 ASN 72 HA -0.01 0.18 0.96 -0.75 4.76 5.14 1twoA5 ASN 72 HB2 0.00 -0.01 -0.05 -0.04 2.88 2.78 1twoA5 ASN 72 HB3 0.02 0.01 0.13 -0.04 2.79 2.91 1twoA5 ASN 72 HD21 -0.00 -0.03 -0.13 -0.04 7.03 6.82 1twoA5 ASN 72 HD22 0.02 -0.08 0.02 -0.04 7.74 7.67 1twoA5 ALA 73 H -0.01 0.13 -0.16 -0.55 8.40 7.81 1twoA5 ALA 73 HA 0.04 -0.27 0.47 -0.75 4.34 3.83 1twoA5 ALA 73 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1twoA5 LYS 74 H 0.06 -0.06 0.32 -0.55 8.42 8.18 1twoA5 LYS 74 HA 0.06 0.20 0.39 -0.75 4.32 4.22 1twoA5 LYS 74 HB2 0.07 0.05 0.18 -0.04 1.87 2.13 1twoA5 LYS 74 HB3 0.14 -0.11 0.15 -0.04 1.79 1.93 1twoA5 LYS 74 HG2 0.12 0.05 0.07 -0.04 1.46 1.65 1twoA5 LYS 74 HG3 0.12 -0.10 0.17 -0.04 1.46 1.60 1twoA5 LYS 74 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1twoA5 LYS 74 HD3 0.07 0.05 -0.00 -0.04 1.68 1.75 1twoA5 LYS 74 HE2 -0.02 0.04 0.00 -0.04 2.99 2.97 1twoA5 LYS 74 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1twoA5 ASP 75 H 0.15 0.20 0.14 -0.55 8.40 8.34 1twoA5 ASP 75 HA 0.01 0.18 0.31 -0.75 4.63 4.37 1twoA5 ASP 75 HB2 0.06 -0.02 0.07 -0.04 2.71 2.77 1twoA5 ASP 75 HB3 -0.07 0.04 0.06 -0.04 2.70 2.68 1twoA5 PHE 76 H 0.31 -0.07 -0.73 -0.55 8.34 7.31 1twoA5 PHE 76 HA -0.05 0.17 0.60 -0.75 4.62 4.59 1twoA5 PHE 76 HB2 -0.10 0.09 0.13 -0.04 3.15 3.23 1twoA5 PHE 76 HB3 -0.21 0.03 -0.02 -0.04 3.06 2.82 1twoA5 PHE 76 HD2 -0.05 -0.09 -0.03 -0.04 7.28 7.07 1twoA5 PHE 76 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.29 1twoA5 PHE 76 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1twoA5 ALA 77 H 0.06 0.11 -0.08 -0.55 8.40 7.94 1twoA5 ALA 77 HA -0.16 0.10 0.38 -0.75 4.34 3.91 1twoA5 ALA 77 HB3 0.04 0.02 0.00 -0.04 1.41 1.43 1twoA5 MET 78 H 0.03 0.40 -0.21 -0.55 8.47 8.15 1twoA5 MET 78 HA 0.01 0.11 0.30 -0.75 4.52 4.18 1twoA5 MET 78 HB2 -0.11 0.01 0.08 -0.04 2.15 2.08 1twoA5 MET 78 HB3 -0.10 -0.04 -0.01 -0.04 2.03 1.84 1twoA5 MET 78 HG2 -0.04 0.10 -0.11 -0.04 2.63 2.55 1twoA5 MET 78 HG3 -0.00 0.04 -0.12 -0.04 2.56 2.44 1twoA5 MET 78 HE3 -0.03 -0.02 -0.18 -0.04 2.10 1.83 1twoA5 LYS 79 H 0.15 0.35 -1.09 -0.55 8.42 7.28 1twoA5 LYS 79 HA 0.00 0.13 0.58 -0.75 4.32 4.28 1twoA5 LYS 79 HB2 -0.04 0.11 -0.25 -0.04 1.87 1.64 1twoA5 LYS 79 HB3 -0.05 0.03 0.08 -0.04 1.79 1.80 1twoA5 LYS 79 HG2 -0.11 -0.04 -0.02 -0.04 1.46 1.24 1twoA5 LYS 79 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.30 1twoA5 LYS 79 HD2 -0.04 0.03 0.08 -0.04 1.69 1.72 1twoA5 LYS 79 HD3 -0.08 0.01 0.02 -0.04 1.68 1.60 1twoA5 LYS 79 HE2 -0.07 -0.02 0.00 -0.04 2.99 2.86 1twoA5 LYS 79 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.89 1twoA5 HIS 80 H 0.23 0.92 0.20 -0.55 8.41 9.23 1twoA5 HIS 80 HA -0.00 0.06 0.48 -0.75 4.63 4.41 1twoA5 HIS 80 HB2 0.04 -0.05 0.17 -0.04 3.26 3.38 1twoA5 HIS 80 HB3 0.05 0.04 0.20 -0.04 3.20 3.44 1twoA5 HIS 80 HD2 0.07 -0.04 -0.01 -0.04 6.97 6.95 1twoA5 HIS 80 HE1 0.06 -0.05 -0.03 -0.04 7.75 7.68 1twoA5 GLY 81 H 0.15 -0.04 -0.66 -0.55 8.43 7.33 1twoA5 GLY 81 HA2 -0.08 0.10 0.44 -0.51 4.01 3.97 1twoA5 GLY 81 HA3 -0.14 0.01 0.30 -0.51 4.01 3.67 1twoA5 ALA 82 H 0.03 0.44 -0.19 -0.55 8.40 8.13 1twoA5 ALA 82 HA 0.04 0.14 0.83 -0.75 4.34 4.59 1twoA5 ALA 82 HB3 -0.02 0.01 -0.36 -0.04 1.41 1.01 1twoA5 ASP 83 H 0.02 0.14 0.08 -0.55 8.40 8.09 1twoA5 ASP 83 HA 0.00 0.18 0.46 -0.75 4.63 4.52 1twoA5 ASP 83 HB2 0.01 -0.27 0.15 -0.04 2.71 2.56 1twoA5 ASP 83 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 1twoA5 GLU 84 H -0.01 0.22 0.20 -0.55 8.60 8.47 1twoA5 GLU 84 HA -0.02 0.16 0.35 -0.75 4.29 4.02 1twoA5 GLU 84 HB2 -0.01 0.02 0.19 -0.04 2.09 2.24 1twoA5 GLU 84 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.94 1twoA5 GLU 84 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.36 1twoA5 GLU 84 HG3 -0.02 0.06 0.10 -0.04 2.34 2.44 1twoA5 THR 85 H -0.01 0.02 -0.45 -0.55 8.28 7.29 1twoA5 THR 85 HA -0.02 0.14 0.61 -0.75 4.39 4.36 1twoA5 THR 85 HB -0.01 0.04 0.06 -0.04 4.32 4.36 1twoA5 THR 85 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1twoA5 MET 86 H -0.01 0.04 -0.08 -0.55 8.47 7.87 1twoA5 MET 86 HA -0.02 0.00 0.35 -0.75 4.52 4.10 1twoA5 MET 86 HB2 0.02 0.05 0.11 -0.04 2.15 2.29 1twoA5 MET 86 HB3 0.01 -0.13 0.19 -0.04 2.03 2.06 1twoA5 MET 86 HG2 -0.02 -0.26 0.04 -0.04 2.63 2.35 1twoA5 MET 86 HG3 -0.06 0.26 -0.31 -0.04 2.56 2.42 1twoA5 MET 86 HE3 -0.26 -0.00 -0.04 -0.04 2.10 1.75 1twoA5 ALA 87 H -0.05 0.37 -0.65 -0.55 8.40 7.52 1twoA5 ALA 87 HA -0.09 0.07 0.36 -0.75 4.34 3.93 1twoA5 ALA 87 HB3 -0.05 0.06 0.02 -0.04 1.41 1.40 1twoA5 GLN 88 H -0.05 0.25 -0.09 -0.55 8.47 8.04 1twoA5 GLN 88 HA -0.07 0.14 0.66 -0.75 4.36 4.33 1twoA5 GLN 88 HB2 -0.05 0.01 0.07 -0.04 2.15 2.14 1twoA5 GLN 88 HB3 -0.04 0.03 0.19 -0.04 2.02 2.16 1twoA5 GLN 88 HG2 -0.08 -0.03 -0.14 -0.04 2.40 2.11 1twoA5 GLN 88 HG3 -0.06 -0.00 -0.03 -0.04 2.39 2.26 1twoA5 GLN 88 HE21 -0.07 -0.03 -0.83 -0.04 6.97 6.00 1twoA5 GLN 88 HE22 -0.04 -0.03 -0.12 -0.04 7.69 7.46 1twoA5 GLN 89 H -0.05 1.01 0.21 -0.55 8.47 9.10 1twoA5 GLN 89 HA -0.05 0.02 0.33 -0.75 4.36 3.91 1twoA5 GLN 89 HB2 -0.03 -0.06 -0.01 -0.04 2.15 2.01 1twoA5 GLN 89 HB3 -0.01 -0.01 -0.05 -0.04 2.02 1.91 1twoA5 GLN 89 HG2 -0.02 0.07 0.02 -0.04 2.40 2.43 1twoA5 GLN 89 HG3 -0.01 -0.04 -0.11 -0.04 2.39 2.19 1twoA5 GLN 89 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1twoA5 GLN 89 HE22 -0.01 0.02 0.00 -0.04 7.69 7.65 1twoA5 LEU 90 H -0.07 0.48 -0.26 -0.55 8.37 7.98 1twoA5 LEU 90 HA -0.03 -0.06 0.39 -0.75 4.35 3.89 1twoA5 LEU 90 HB2 -0.15 0.39 0.13 -0.04 1.64 1.97 1twoA5 LEU 90 HB3 -0.13 -0.04 -0.03 -0.04 1.64 1.40 1twoA5 LEU 90 HG -0.12 -0.11 0.07 -0.04 1.64 1.44 1twoA5 LEU 90 HD13 -0.02 -0.02 0.09 -0.04 0.93 0.94 1twoA5 LEU 90 HD23 -0.87 0.00 -0.01 -0.04 0.89 -0.02 1twoA5 VAL 91 H -0.09 0.33 -0.41 -0.55 8.24 7.53 1twoA5 VAL 91 HA -0.01 -0.05 0.27 -0.75 4.13 3.59 1twoA5 VAL 91 HB -0.20 0.13 0.07 -0.04 2.12 2.09 1twoA5 VAL 91 HG13 -0.37 -0.03 0.07 -0.04 0.97 0.59 1twoA5 VAL 91 HG23 -0.07 -0.02 0.18 -0.04 0.95 1.00 1twoA5 ASP 92 H -0.08 0.75 -0.77 -0.55 8.40 7.76 1twoA5 ASP 92 HA -0.13 0.06 0.54 -0.75 4.63 4.35 1twoA5 ASP 92 HB2 -0.03 -0.12 0.27 -0.04 2.71 2.79 1twoA5 ASP 92 HB3 -0.04 -0.08 0.05 -0.04 2.70 2.60 1twoA5 ILE 93 H -0.02 0.26 0.16 -0.55 8.25 8.11 1twoA5 ILE 93 HA 0.00 0.09 0.51 -0.75 4.18 4.02 1twoA5 ILE 93 HB -0.03 0.02 0.06 -0.04 1.89 1.91 1twoA5 ILE 93 HG12 -0.01 -0.02 -0.31 -0.04 1.49 1.11 1twoA5 ILE 93 HG13 -0.02 0.15 -0.12 -0.04 1.21 1.18 1twoA5 ILE 93 HG23 -0.01 0.00 0.04 -0.04 0.93 0.93 1twoA5 ILE 93 HD13 0.01 0.03 0.13 -0.04 0.88 1.01 1twoA5 ILE 94 H 0.00 0.75 0.14 -0.55 8.25 8.59 1twoA5 ILE 94 HA 0.01 -0.10 0.39 -0.75 4.18 3.72 1twoA5 ILE 94 HB 0.03 0.15 -0.21 -0.04 1.89 1.82 1twoA5 ILE 94 HG12 0.00 -0.11 0.05 -0.04 1.49 1.39 1twoA5 ILE 94 HG13 -0.04 -0.10 0.02 -0.04 1.21 1.04 1twoA5 ILE 94 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.86 1twoA5 ILE 94 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 1twoA5 HIS 95 H 0.13 0.27 -1.16 -0.55 8.41 7.10 1twoA5 HIS 95 HA -0.02 0.02 0.48 -0.75 4.63 4.35 1twoA5 HIS 95 HB2 -0.02 0.37 0.23 -0.04 3.26 3.80 1twoA5 HIS 95 HB3 -0.02 -0.11 0.03 -0.04 3.20 3.05 1twoA5 HIS 95 HD2 -0.03 -0.16 -0.05 -0.04 6.97 6.68 1twoA5 HIS 95 HE1 -0.02 -0.07 0.01 -0.04 7.75 7.64 1twoA5 GLY 96 H 0.05 0.47 -0.04 -0.55 8.43 8.36 1twoA5 GLY 96 HA2 0.01 0.10 0.62 -0.51 4.01 4.23 1twoA5 GLY 96 HA3 0.01 0.01 0.34 -0.51 4.01 3.85 1twoA5 CYS 97 H -0.00 0.45 -0.08 -0.55 8.50 8.32 1twoA5 CYS 97 HA -0.03 0.16 0.64 -0.75 4.58 4.60 1twoA5 CYS 97 HB2 -0.03 0.04 0.02 -0.04 2.97 2.95 1twoA5 CYS 97 HB3 -0.04 -0.03 -0.09 -0.04 2.97 2.77 1twoA5 GLU 98 H -0.01 0.43 0.15 -0.55 8.60 8.62 1twoA5 GLU 98 HA -0.03 0.04 0.36 -0.75 4.29 3.91 1twoA5 GLU 98 HB2 -0.02 -0.01 0.23 -0.04 2.09 2.25 1twoA5 GLU 98 HB3 -0.05 0.05 0.06 -0.04 1.99 2.01 1twoA5 GLU 98 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.20 1twoA5 GLU 98 HG3 -0.03 0.03 0.12 -0.04 2.34 2.43 1twoA5 LYS 99 H -0.04 0.13 -0.90 -0.55 8.42 7.06 1twoA5 LYS 99 HA -0.05 0.04 0.42 -0.75 4.32 3.97 1twoA5 LYS 99 HB2 -0.05 -0.10 0.05 -0.04 1.87 1.73 1twoA5 LYS 99 HB3 -0.08 0.20 0.10 -0.04 1.79 1.97 1twoA5 LYS 99 HG2 -0.02 -0.13 -0.00 -0.04 1.46 1.26 1twoA5 LYS 99 HG3 -0.02 0.07 -0.29 -0.04 1.46 1.18 1twoA5 LYS 99 HD2 -0.02 -0.09 -0.02 -0.04 1.69 1.52 1twoA5 LYS 99 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 1twoA5 LYS 99 HE2 -0.00 -0.07 0.07 -0.04 2.99 2.95 1twoA5 LYS 99 HE3 -0.01 0.08 0.02 -0.04 2.99 3.05 1twoA5 SER 100 H -0.03 0.33 -0.37 -0.55 8.46 7.85 1twoA5 SER 100 HA -0.02 0.09 0.75 -0.75 4.49 4.55 1twoA5 SER 100 HB2 -0.02 0.32 0.25 -0.04 3.95 4.46 1twoA5 SER 100 HB3 -0.02 -0.09 0.06 -0.04 3.93 3.83 1twoA5 ALA 101 H -0.03 0.35 -0.40 -0.55 8.40 7.78 1twoA5 ALA 101 HA -0.02 0.13 0.89 -0.75 4.34 4.59 1twoA5 ALA 101 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.24 1twoA5 PRO 102 HA -0.02 0.24 0.48 -0.51 4.44 4.63 1twoA5 PRO 102 HB2 -0.01 -0.06 -0.02 -0.04 2.28 2.14 1twoA5 PRO 102 HB3 -0.02 0.10 0.04 -0.04 2.02 2.10 1twoA5 PRO 102 HG2 -0.01 -0.11 -0.03 -0.04 2.03 1.85 1twoA5 PRO 102 HG3 -0.01 0.10 -0.04 -0.04 2.03 2.04 1twoA5 PRO 102 HD2 -0.01 -0.01 0.09 -0.04 3.68 3.72 1twoA5 PRO 102 HD3 -0.01 0.31 -0.70 -0.04 3.65 3.21 1twoA5 PRO 103 HA -0.00 0.11 0.46 -0.51 4.44 4.49 1twoA5 PRO 103 HB2 -0.01 -0.01 0.19 -0.04 2.28 2.42 1twoA5 PRO 103 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1twoA5 PRO 103 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1twoA5 PRO 103 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1twoA5 PRO 103 HD2 -0.01 0.09 0.09 -0.04 3.68 3.81 1twoA5 PRO 103 HD3 -0.02 0.20 0.19 -0.04 3.65 3.98 1twoA5 ASN 104 H -0.00 0.53 -0.85 -0.55 8.53 7.65 1twoA5 ASN 104 HA -0.00 0.09 0.31 -0.75 4.76 4.40 1twoA5 ASN 104 HB2 -0.00 0.16 -0.03 -0.04 2.88 2.97 1twoA5 ASN 104 HB3 0.00 -0.15 -0.15 -0.04 2.79 2.45 1twoA5 ASN 104 HD21 -0.00 0.09 -0.02 -0.04 7.03 7.06 1twoA5 ASN 104 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 1twoA5 ASP 105 H -0.00 0.19 0.17 -0.55 8.40 8.21 1twoA5 ASP 105 HA 0.00 0.15 0.38 -0.75 4.63 4.41 1twoA5 ASP 105 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 1twoA5 ASP 105 HB3 0.00 0.06 0.16 -0.04 2.70 2.88 1twoA5 ASP 106 H 0.00 0.06 -0.55 -0.55 8.40 7.37 1twoA5 ASP 106 HA 0.01 0.19 0.54 -0.75 4.63 4.61 1twoA5 ASP 106 HB2 0.00 0.05 -0.02 -0.04 2.71 2.71 1twoA5 ASP 106 HB3 0.01 -0.08 0.15 -0.04 2.70 2.74 1twoA5 LYS 107 H 0.01 0.46 -0.91 -0.55 8.42 7.42 1twoA5 LYS 107 HA 0.01 -0.11 0.37 -0.75 4.32 3.83 1twoA5 LYS 107 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 1twoA5 LYS 107 HB3 0.01 0.24 0.05 -0.04 1.79 2.04 1twoA5 LYS 107 HG2 0.01 0.05 0.02 -0.04 1.46 1.49 1twoA5 LYS 107 HG3 0.02 -0.02 -0.19 -0.04 1.46 1.22 1twoA5 LYS 107 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1twoA5 LYS 107 HD3 0.01 0.06 0.01 -0.04 1.68 1.71 1twoA5 LYS 107 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 1twoA5 LYS 107 HE3 0.01 0.00 -0.05 -0.04 2.99 2.92 1twoA5 CYS 108 H 0.01 0.12 -0.72 -0.55 8.50 7.37 1twoA5 CYS 108 HA 0.02 0.07 0.30 -0.75 4.58 4.21 1twoA5 CYS 108 HB2 0.01 0.04 0.04 -0.04 2.97 3.02 1twoA5 CYS 108 HB3 0.01 -0.01 0.00 -0.04 2.97 2.94 1twoA5 MET 109 H 0.01 0.59 -0.02 -0.55 8.47 8.50 1twoA5 MET 109 HA 0.01 0.13 0.77 -0.75 4.52 4.68 1twoA5 MET 109 HB2 0.01 -0.06 -0.00 -0.04 2.15 2.06 1twoA5 MET 109 HB3 0.01 0.04 -0.00 -0.04 2.03 2.04 1twoA5 MET 109 HG2 0.01 0.04 0.10 -0.04 2.63 2.73 1twoA5 MET 109 HG3 0.02 -0.07 0.06 -0.04 2.56 2.53 1twoA5 MET 109 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1twoA5 LYS 110 H 0.01 0.25 -0.29 -0.55 8.42 7.83 1twoA5 LYS 110 HA -0.00 0.19 0.69 -0.75 4.32 4.44 1twoA5 LYS 110 HB2 0.00 -0.10 -0.42 -0.04 1.87 1.31 1twoA5 LYS 110 HB3 0.00 0.01 0.08 -0.04 1.79 1.83 1twoA5 LYS 110 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1twoA5 LYS 110 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1twoA5 LYS 110 HD2 0.00 -0.10 -0.17 -0.04 1.69 1.38 1twoA5 LYS 110 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 1twoA5 LYS 110 HE2 -0.01 0.09 0.06 -0.04 2.99 3.10 1twoA5 LYS 110 HE3 -0.01 0.03 0.11 -0.04 2.99 3.09 1twoA5 THR 111 H 0.01 0.09 0.19 -0.55 8.28 8.02 1twoA5 THR 111 HA -0.00 0.10 0.35 -0.75 4.39 4.09 1twoA5 THR 111 HB 0.04 0.08 0.05 -0.04 4.32 4.45 1twoA5 THR 111 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 1twoA5 ILE 112 H 0.02 0.40 -0.49 -0.55 8.25 7.63 1twoA5 ILE 112 HA 0.04 -0.04 0.27 -0.75 4.18 3.70 1twoA5 ILE 112 HB 0.03 0.34 0.06 -0.04 1.89 2.28 1twoA5 ILE 112 HG12 0.05 0.06 0.10 -0.04 1.49 1.66 1twoA5 ILE 112 HG13 0.02 -0.21 -0.02 -0.04 1.21 0.96 1twoA5 ILE 112 HG23 0.00 -0.06 -0.26 -0.04 0.93 0.57 1twoA5 ILE 112 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.62 1twoA5 ASP 113 H -0.01 0.54 -0.45 -0.55 8.40 7.93 1twoA5 ASP 113 HA -0.07 -0.06 0.29 -0.75 4.63 4.04 1twoA5 ASP 113 HB2 -0.02 0.29 0.18 -0.04 2.71 3.11 1twoA5 ASP 113 HB3 -0.04 -0.05 -0.05 -0.04 2.70 2.52 1twoA5 VAL 114 H -0.03 0.43 -0.21 -0.55 8.24 7.89 1twoA5 VAL 114 HA -0.04 -0.02 0.57 -0.75 4.13 3.89 1twoA5 VAL 114 HB -0.02 0.04 0.16 -0.04 2.12 2.26 1twoA5 VAL 114 HG13 -0.01 -0.04 0.08 -0.04 0.97 0.96 1twoA5 VAL 114 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1twoA5 ALA 115 H -0.02 0.67 0.13 -0.55 8.40 8.63 1twoA5 ALA 115 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 1twoA5 ALA 115 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 1twoA5 MET 116 H -0.05 0.45 -0.97 -0.55 8.47 7.35 1twoA5 MET 116 HA -0.10 0.07 0.85 -0.75 4.52 4.59 1twoA5 MET 116 HB2 -0.07 -0.08 -0.04 -0.04 2.15 1.92 1twoA5 MET 116 HB3 -0.11 0.19 0.01 -0.04 2.03 2.08 1twoA5 MET 116 HG2 -0.36 0.04 -0.37 -0.04 2.63 1.89 1twoA5 MET 116 HG3 -0.16 -0.04 -0.05 -0.04 2.56 2.27 1twoA5 MET 116 HE3 -0.11 -0.03 -0.04 -0.04 2.10 1.89 1twoA5 CYS 117 H -0.10 0.52 0.23 -0.55 8.50 8.61 1twoA5 CYS 117 HA -0.26 0.00 0.39 -0.75 4.58 3.95 1twoA5 CYS 117 HB2 -0.08 0.22 0.31 -0.04 2.97 3.37 1twoA5 CYS 117 HB3 -0.03 -0.07 0.09 -0.04 2.97 2.92 1twoA5 PHE 118 H 0.09 0.54 -0.22 -0.55 8.34 8.20 1twoA5 PHE 118 HA -0.07 0.02 0.42 -0.75 4.62 4.24 1twoA5 PHE 118 HB2 -0.05 -0.02 0.05 -0.04 3.15 3.09 1twoA5 PHE 118 HB3 -0.07 0.11 0.02 -0.04 3.06 3.08 1twoA5 PHE 118 HD2 -0.05 -0.02 -0.01 -0.04 7.28 7.17 1twoA5 PHE 118 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 1twoA5 PHE 118 HZ 0.00 0.04 -0.05 -0.04 7.32 7.27 1twoA5 LYS 119 H -0.23 0.24 -0.20 -0.55 8.42 7.68 1twoA5 LYS 119 HA -0.62 0.02 0.43 -0.75 4.32 3.39 1twoA5 LYS 119 HB2 -0.22 0.11 0.23 -0.04 1.87 1.95 1twoA5 LYS 119 HB3 -0.18 -0.03 0.02 -0.04 1.79 1.55 1twoA5 LYS 119 HG2 -0.32 -0.02 0.05 -0.04 1.46 1.13 1twoA5 LYS 119 HG3 -0.72 -0.05 0.03 -0.04 1.46 0.68 1twoA5 LYS 119 HD2 -0.12 0.10 0.08 -0.04 1.69 1.71 1twoA5 LYS 119 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.53 1twoA5 LYS 119 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.81 1twoA5 LYS 119 HE3 -0.15 -0.00 0.04 -0.04 2.99 2.84 1twoA5 LYS 120 H -0.20 0.87 -0.34 -0.55 8.42 8.21 1twoA5 LYS 120 HA -0.07 -0.04 0.25 -0.75 4.32 3.71 1twoA5 LYS 120 HB2 -0.89 -0.04 -0.04 -0.04 1.87 0.87 1twoA5 LYS 120 HB3 -0.45 0.16 0.01 -0.04 1.79 1.46 1twoA5 LYS 120 HG2 -0.24 0.29 -0.06 -0.04 1.46 1.40 1twoA5 LYS 120 HG3 -0.43 -0.09 -0.36 -0.04 1.46 0.54 1twoA5 LYS 120 HD2 -1.17 -0.03 -0.05 -0.04 1.69 0.40 1twoA5 LYS 120 HD3 -0.40 -0.04 0.00 -0.04 1.68 1.20 1twoA5 LYS 120 HE2 -0.19 -0.00 -0.09 -0.04 2.99 2.66 1twoA5 LYS 120 HE3 -0.26 -0.00 -0.06 -0.04 2.99 2.63 1twoA5 GLU 121 H -0.06 0.45 -0.54 -0.55 8.60 7.90 1twoA5 GLU 121 HA 0.04 0.02 0.33 -0.75 4.29 3.92 1twoA5 GLU 121 HB2 0.10 0.11 0.11 -0.04 2.09 2.37 1twoA5 GLU 121 HB3 0.07 -0.10 0.04 -0.04 1.99 1.95 1twoA5 GLU 121 HG2 0.03 -0.08 0.06 -0.04 2.34 2.31 1twoA5 GLU 121 HG3 0.08 0.24 0.31 -0.04 2.34 2.93 1twoA5 ILE 122 H -0.06 0.42 -0.32 -0.55 8.25 7.74 1twoA5 ILE 122 HA -0.04 0.05 0.38 -0.75 4.18 3.82 1twoA5 ILE 122 HB -0.05 0.07 0.07 -0.04 1.89 1.94 1twoA5 ILE 122 HG12 -0.18 0.19 0.19 -0.04 1.49 1.65 1twoA5 ILE 122 HG13 -0.11 -0.04 0.06 -0.04 1.21 1.08 1twoA5 ILE 122 HG23 -0.03 -0.02 0.05 -0.04 0.93 0.89 1twoA5 ILE 122 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1twoA5 HIS 123 H 0.09 0.29 -0.35 -0.55 8.41 7.90 1twoA5 HIS 123 HA -0.30 -0.07 0.33 -0.75 4.63 3.83 1twoA5 HIS 123 HB2 -0.07 -0.23 0.07 -0.04 3.26 3.00 1twoA5 HIS 123 HB3 0.04 0.04 0.04 -0.04 3.20 3.28 1twoA5 HIS 123 HD2 -0.04 0.04 -0.12 -0.04 6.97 6.81 1twoA5 HIS 123 HE1 0.07 -0.03 -0.13 -0.04 7.75 7.62 1twoA5 LYS 124 H 0.01 0.33 -1.07 -0.55 8.42 7.13 1twoA5 LYS 124 HA -0.45 0.16 0.68 -0.75 4.32 3.96 1twoA5 LYS 124 HB2 -0.10 -0.10 0.06 -0.04 1.87 1.69 1twoA5 LYS 124 HB3 0.08 -0.05 -0.00 -0.04 1.79 1.77 1twoA5 LYS 124 HG2 -0.03 0.25 -0.03 -0.04 1.46 1.61 1twoA5 LYS 124 HG3 -0.04 -0.06 0.10 -0.04 1.46 1.41 1twoA5 LYS 124 HD2 0.08 -0.05 0.04 -0.04 1.69 1.72 1twoA5 LYS 124 HD3 0.03 -0.06 0.05 -0.04 1.68 1.66 1twoA5 LYS 124 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1twoA5 LYS 124 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1twoA5 LEU 125 H -0.44 0.39 -0.35 -0.55 8.37 7.42 1twoA5 LEU 125 HA -0.14 -0.03 0.37 -0.75 4.35 3.81 1twoA5 LEU 125 HB2 -0.18 -0.16 0.21 -0.04 1.64 1.47 1twoA5 LEU 125 HB3 -0.16 -0.01 0.18 -0.04 1.64 1.60 1twoA5 LEU 125 HG -0.57 0.25 0.09 -0.04 1.64 1.37 1twoA5 LEU 125 HD13 -1.85 0.09 0.06 -0.04 0.93 -0.81 1twoA5 LEU 125 HD23 -0.21 -0.02 0.08 -0.04 0.89 0.70 1twoA5 ASN 126 H -0.30 0.01 0.14 -0.55 8.53 7.83 1twoA5 ASN 126 HA -0.02 0.24 0.86 -0.75 4.76 5.10 1twoA5 ASN 126 HB2 0.07 -0.00 0.05 -0.04 2.88 2.96 1twoA5 ASN 126 HB3 0.25 -0.04 0.10 -0.04 2.79 3.06 1twoA5 ASN 126 HD21 0.32 -0.01 -0.14 -0.04 7.03 7.16 1twoA5 ASN 126 HD22 0.12 -0.03 -0.08 -0.04 7.74 7.71 1twoA5 TRP 127 H -0.57 0.01 0.07 -0.55 7.97 6.94 1twoA5 TRP 127 HA -0.05 0.17 0.87 -0.75 4.62 4.86 1twoA5 TRP 127 HB2 -0.07 0.02 -0.04 -0.04 3.23 3.09 1twoA5 TRP 127 HB3 -0.06 0.01 0.01 -0.04 3.23 3.16 1twoA5 TRP 127 HD1 -0.05 -0.04 0.02 -0.04 7.22 7.11 1twoA5 TRP 127 HE1 -0.09 0.01 0.06 -0.04 10.20 10.14 1twoA5 TRP 127 HE3 -0.09 -0.01 -0.08 -0.04 7.59 7.37 1twoA5 TRP 127 HZ2 -0.29 0.01 0.06 -0.04 7.44 7.17 1twoA5 TRP 127 HZ3 -0.05 -0.03 0.02 -0.04 7.13 7.03 1twoA5 TRP 127 HH2 -0.10 0.10 0.08 -0.04 7.19 7.23 1twoA5 VAL 128 H 0.08 0.15 0.04 -0.55 8.24 7.96 1twoA5 VAL 128 HA -0.24 0.37 0.93 -0.75 4.13 4.44 1twoA5 VAL 128 HB -0.06 -0.08 0.09 -0.04 2.12 2.03 1twoA5 VAL 128 HG13 -0.13 0.06 -0.14 -0.04 0.97 0.71 1twoA5 VAL 128 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 1twoA5 PRO 129 HA 0.08 0.10 0.45 -0.51 4.44 4.55 1twoA5 PRO 129 HB2 0.10 -0.00 0.08 -0.04 2.28 2.42 1twoA5 PRO 129 HB3 0.17 0.03 0.03 -0.04 2.02 2.20 1twoA5 PRO 129 HG2 0.11 0.02 -0.00 -0.04 2.03 2.11 1twoA5 PRO 129 HG3 0.53 0.02 -0.00 -0.04 2.03 2.54 1twoA5 PRO 129 HD2 -0.32 0.20 0.07 -0.04 3.68 3.58 1twoA5 PRO 129 HD3 0.06 0.24 -0.32 -0.04 3.65 3.60 1twoA5 ASN 130 H 0.02 0.64 -0.50 -0.55 8.53 8.15 1twoA5 ASN 130 HA 0.07 0.05 0.22 -0.75 4.76 4.35 1twoA5 ASN 130 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 1twoA5 ASN 130 HB3 0.03 -0.01 -0.07 -0.04 2.79 2.70 1twoA5 ASN 130 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1twoA5 ASN 130 HD22 0.04 -0.01 0.00 -0.04 7.74 7.73 1twoA5 MET 131 H 0.04 0.08 -0.55 -0.55 8.47 7.49 1twoA5 MET 131 HA 0.03 0.22 0.97 -0.75 4.52 4.98 1twoA5 MET 131 HB2 0.02 0.02 0.15 -0.04 2.15 2.30 1twoA5 MET 131 HB3 0.02 -0.37 0.18 -0.04 2.03 1.82 1twoA5 MET 131 HG2 0.02 0.25 0.13 -0.04 2.63 2.99 1twoA5 MET 131 HG3 0.03 0.12 -0.25 -0.04 2.56 2.41 1twoA5 MET 131 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1twoA5 ASP 132 H 0.03 0.27 -0.05 -0.55 8.40 8.10 1twoA5 ASP 132 HA 0.03 0.21 0.95 -0.75 4.63 5.07 1twoA5 ASP 132 HB2 0.05 0.08 -0.09 -0.04 2.71 2.72 1twoA5 ASP 132 HB3 0.03 0.02 0.09 -0.04 2.70 2.79 1twoA5 LEU 133 H 0.02 0.23 -0.13 -0.55 8.37 7.95 1twoA5 LEU 133 HA 0.02 -0.05 0.46 -0.75 4.35 4.03 1twoA5 LEU 133 HB2 0.01 -0.06 0.07 -0.04 1.64 1.62 1twoA5 LEU 133 HB3 0.01 0.01 -0.19 -0.04 1.64 1.43 1twoA5 LEU 133 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 1twoA5 LEU 133 HD13 0.01 0.04 0.04 -0.04 0.93 0.98 1twoA5 LEU 133 HD23 0.01 -0.06 -0.20 -0.04 0.89 0.61 1twoA5 VAL 134 H 0.02 0.06 0.33 -0.55 8.24 8.10 1twoA5 VAL 134 HA 0.03 0.25 0.88 -0.75 4.13 4.53 1twoA5 VAL 134 HB 0.04 0.01 0.10 -0.04 2.12 2.23 1twoA5 VAL 134 HG13 0.03 0.01 -0.25 -0.04 0.97 0.72 1twoA5 VAL 134 HG23 0.02 0.00 -0.03 -0.04 0.95 0.91 1twoA5 ILE 135 H 0.02 -0.17 0.18 -0.55 8.25 7.73 1twoA5 ILE 135 HA 0.02 0.30 0.89 -0.75 4.18 4.64 1twoA5 ILE 135 HB 0.02 0.05 0.01 -0.04 1.89 1.92 1twoA5 ILE 135 HG12 0.02 -0.24 0.10 -0.04 1.49 1.33 1twoA5 ILE 135 HG13 0.02 0.08 -0.02 -0.04 1.21 1.24 1twoA5 ILE 135 HG23 0.02 0.03 -0.05 -0.04 0.93 0.89 1twoA5 ILE 135 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 1twoA5 GLY 136 H 0.01 -0.15 -0.04 -0.55 8.43 7.71 1twoA5 GLY 136 HA2 0.01 0.02 0.21 -0.51 4.01 3.74 1twoA5 GLY 136 HA3 0.01 0.19 0.50 -0.51 4.01 4.20 1twoA5 GLU 137 H 0.01 -0.11 -0.00 -0.55 8.60 7.95 1twoA5 GLU 137 HA 0.01 0.30 0.91 -0.75 4.29 4.76 1twoA5 GLU 137 HB2 0.01 -0.08 -0.09 -0.04 2.09 1.89 1twoA5 GLU 137 HB3 0.01 0.08 -0.11 -0.04 1.99 1.94 1twoA5 GLU 137 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1twoA5 GLU 137 HG3 0.01 0.06 -0.14 -0.04 2.34 2.23 1twoA5 VAL 138 H 0.01 0.19 0.10 -0.55 8.24 7.99 1twoA5 VAL 138 HA 0.01 0.07 0.57 -0.75 4.13 4.03 1twoA5 VAL 138 HB 0.01 0.05 0.05 -0.04 2.12 2.18 1twoA5 VAL 138 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 1twoA5 VAL 138 HG23 0.01 0.00 0.14 -0.04 0.95 1.05 1twoA5 LEU 139 H 0.01 0.20 0.25 -0.55 8.37 8.29 1twoA5 LEU 139 HA 0.01 0.09 0.40 -0.75 4.35 4.10 1twoA5 LEU 139 HB2 0.01 0.11 -0.50 -0.04 1.64 1.22 1twoA5 LEU 139 HB3 0.02 -0.08 -0.13 -0.04 1.64 1.40 1twoA5 LEU 139 HG 0.01 0.02 0.12 -0.04 1.64 1.75 1twoA5 LEU 139 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1twoA5 LEU 139 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1twoA5 ALA 140 H 0.01 0.17 0.17 -0.55 8.40 8.21 1twoA5 ALA 140 HA 0.02 0.28 0.85 -0.75 4.34 4.73 1twoA5 ALA 140 HB3 0.02 -0.00 -0.27 -0.04 1.41 1.11 1twoA5 GLU 141 H 0.02 0.25 0.03 -0.55 8.60 8.35 1twoA5 GLU 141 HA 0.01 0.04 0.48 -0.75 4.29 4.07 1twoA5 GLU 141 HB2 0.01 -0.01 0.19 -0.04 2.09 2.24 1twoA5 GLU 141 HB3 0.01 0.05 0.23 -0.04 1.99 2.23 1twoA5 GLU 141 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1twoA5 GLU 141 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1twoA5 VAL 142 H 0.01 0.21 0.20 -0.55 8.24 8.11 1twoA5 VAL 142 HA 0.00 0.18 0.48 -0.75 4.13 4.05 1twoA5 VAL 142 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 1twoA5 VAL 142 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 1twoA5 VAL 142 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92