============================================================================= 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 -6.869 -3.228 -2.758 -99.200 -91.000 TYR 34 0.840 -5.975 -7.999 -4.493 -99.200 -91.000 PHE 36 1.000 1.988 -12.235 -6.130 -99.200 -91.000 TRP 37 1.040 2.750 -2.809 -8.440 -99.200 -91.000 TRP6 37 1.020 3.438 -0.718 -9.257 -99.200 -91.000 TYR 41 0.840 10.161 2.383 -2.224 -99.200 -91.000 HIS 69 0.900 -3.931 0.602 14.903 -99.200 -91.000 HIS 70 0.900 -0.837 2.084 5.522 -99.200 -91.000 PHE 76 1.000 -2.448 -11.378 16.312 -99.200 -91.000 HIS 80 0.900 -1.605 -11.534 10.695 -99.200 -91.000 HIS 95 0.900 17.151 -1.772 13.408 -99.200 -91.000 PHE 118 1.000 7.022 -6.927 6.352 -99.200 -91.000 HIS 123 0.900 12.046 -7.373 -4.817 -99.200 -91.000 TRP 127 1.040 9.000 -13.663 -8.302 -99.200 -91.000 TRP6 127 1.020 7.685 -11.732 -8.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1twoA6 SER 1 HA -0.01 -0.07 0.19 -0.75 4.49 3.84 1twoA6 SER 1 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 1twoA6 SER 1 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1twoA6 PRO 2 HA 0.00 0.20 0.48 -0.51 4.44 4.62 1twoA6 PRO 2 HB2 -0.01 -0.13 0.19 -0.04 2.28 2.30 1twoA6 PRO 2 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 1twoA6 PRO 2 HG2 -0.02 -0.06 0.04 -0.04 2.03 1.95 1twoA6 PRO 2 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 1twoA6 PRO 2 HD2 -0.02 0.01 0.11 -0.04 3.68 3.74 1twoA6 PRO 2 HD3 -0.01 0.28 0.14 -0.04 3.65 4.02 1twoA6 GLU 3 H -0.02 0.19 0.14 -0.55 8.60 8.36 1twoA6 GLU 3 HA 0.03 0.12 0.35 -0.75 4.29 4.04 1twoA6 GLU 3 HB2 -0.03 -0.02 -0.03 -0.04 2.09 1.97 1twoA6 GLU 3 HB3 -0.05 0.06 0.07 -0.04 1.99 2.02 1twoA6 GLU 3 HG2 -0.09 -0.10 0.12 -0.04 2.34 2.23 1twoA6 GLU 3 HG3 -0.29 0.17 0.08 -0.04 2.34 2.26 1twoA6 ILE 4 H 0.01 -0.01 -0.51 -0.55 8.25 7.19 1twoA6 ILE 4 HA -0.04 0.08 0.30 -0.75 4.18 3.77 1twoA6 ILE 4 HB -0.03 0.03 -0.07 -0.04 1.89 1.78 1twoA6 ILE 4 HG12 -0.02 -0.07 -0.02 -0.04 1.49 1.34 1twoA6 ILE 4 HG13 -0.06 -0.00 -0.05 -0.04 1.21 1.06 1twoA6 ILE 4 HG23 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1twoA6 ILE 4 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.73 1twoA6 MET 5 H -0.01 0.42 -0.41 -0.55 8.47 7.93 1twoA6 MET 5 HA -0.02 0.02 0.38 -0.75 4.52 4.15 1twoA6 MET 5 HB2 -0.01 -0.10 -0.06 -0.04 2.15 1.94 1twoA6 MET 5 HB3 -0.00 0.11 -0.13 -0.04 2.03 1.96 1twoA6 MET 5 HG2 -0.01 -0.04 0.05 -0.04 2.63 2.58 1twoA6 MET 5 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1twoA6 MET 5 HE3 -0.01 -0.02 0.04 -0.04 2.10 2.07 1twoA6 LYS 6 H 0.02 0.47 -0.93 -0.55 8.42 7.42 1twoA6 LYS 6 HA 0.01 0.10 0.91 -0.75 4.32 4.59 1twoA6 LYS 6 HB2 0.03 0.02 -0.14 -0.04 1.87 1.74 1twoA6 LYS 6 HB3 0.08 -0.01 0.11 -0.04 1.79 1.92 1twoA6 LYS 6 HG2 0.08 -0.06 -0.06 -0.04 1.46 1.38 1twoA6 LYS 6 HG3 0.08 -0.03 -0.35 -0.04 1.46 1.12 1twoA6 LYS 6 HD2 0.03 0.07 0.01 -0.04 1.69 1.76 1twoA6 LYS 6 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.59 1twoA6 LYS 6 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 1twoA6 LYS 6 HE3 0.05 -0.08 -0.17 -0.04 2.99 2.74 1twoA6 ASN 7 H -0.02 0.23 0.09 -0.55 8.53 8.29 1twoA6 ASN 7 HA -0.15 0.17 1.02 -0.75 4.76 5.04 1twoA6 ASN 7 HB2 -0.11 -0.19 0.07 -0.04 2.88 2.60 1twoA6 ASN 7 HB3 -0.11 0.10 -0.04 -0.04 2.79 2.69 1twoA6 ASN 7 HD21 -0.02 -0.20 0.00 -0.04 7.03 6.77 1twoA6 ASN 7 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.70 1twoA6 LEU 8 H -0.02 0.03 0.08 -0.55 8.37 7.91 1twoA6 LEU 8 HA 0.03 0.18 0.41 -0.75 4.35 4.23 1twoA6 LEU 8 HB2 0.05 -0.15 0.17 -0.04 1.64 1.68 1twoA6 LEU 8 HB3 0.07 0.13 0.08 -0.04 1.64 1.88 1twoA6 LEU 8 HG 0.15 -0.09 -0.02 -0.04 1.64 1.64 1twoA6 LEU 8 HD13 0.06 -0.00 -0.23 -0.04 0.93 0.71 1twoA6 LEU 8 HD23 0.15 0.06 -0.04 -0.04 0.89 1.02 1twoA6 SER 9 H 0.03 0.11 0.11 -0.55 8.46 8.17 1twoA6 SER 9 HA 0.02 0.18 0.35 -0.75 4.49 4.29 1twoA6 SER 9 HB2 0.02 -0.13 0.26 -0.04 3.95 4.05 1twoA6 SER 9 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 1twoA6 ASN 10 H 0.02 -0.03 0.17 -0.55 8.53 8.14 1twoA6 ASN 10 HA 0.02 0.29 0.96 -0.75 4.76 5.28 1twoA6 ASN 10 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 1twoA6 ASN 10 HB3 0.01 0.02 -0.08 -0.04 2.79 2.70 1twoA6 ASN 10 HD21 0.00 0.00 -0.04 -0.04 7.03 6.96 1twoA6 ASN 10 HD22 0.00 0.07 -0.04 -0.04 7.74 7.72 1twoA6 ASN 11 H 0.02 0.01 0.14 -0.55 8.53 8.15 1twoA6 ASN 11 HA -0.01 0.10 0.34 -0.75 4.76 4.44 1twoA6 ASN 11 HB2 -0.02 0.06 0.10 -0.04 2.88 2.98 1twoA6 ASN 11 HB3 0.00 -0.12 0.08 -0.04 2.79 2.72 1twoA6 ASN 11 HD21 -0.02 -0.06 -0.08 -0.04 7.03 6.84 1twoA6 ASN 11 HD22 -0.16 0.06 -0.14 -0.04 7.74 7.46 1twoA6 PHE 12 H 0.12 -0.15 -0.97 -0.55 8.34 6.79 1twoA6 PHE 12 HA -0.06 0.26 0.92 -0.75 4.62 4.98 1twoA6 PHE 12 HB2 -0.12 -0.07 -0.07 -0.04 3.15 2.86 1twoA6 PHE 12 HB3 -0.13 -0.01 0.01 -0.04 3.06 2.90 1twoA6 PHE 12 HD2 -0.23 -0.07 -0.04 -0.04 7.28 6.90 1twoA6 PHE 12 HE2 -0.39 0.03 -0.09 -0.04 7.38 6.88 1twoA6 PHE 12 HZ -0.04 0.01 -0.09 -0.04 7.32 7.16 1twoA6 GLY 13 H 0.10 0.13 -0.14 -0.55 8.43 7.97 1twoA6 GLY 13 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 1twoA6 GLY 13 HA3 0.00 0.25 0.31 -0.51 4.01 4.07 1twoA6 LYS 14 H 0.05 0.42 -0.23 -0.55 8.42 8.10 1twoA6 LYS 14 HA 0.01 0.09 0.54 -0.75 4.32 4.21 1twoA6 LYS 14 HB2 0.01 -0.06 0.06 -0.04 1.87 1.85 1twoA6 LYS 14 HB3 0.02 0.09 -0.10 -0.04 1.79 1.76 1twoA6 LYS 14 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.35 1twoA6 LYS 14 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 1twoA6 LYS 14 HD2 0.00 0.06 -0.34 -0.04 1.69 1.37 1twoA6 LYS 14 HD3 -0.00 0.01 -0.14 -0.04 1.68 1.50 1twoA6 LYS 14 HE2 0.00 -0.09 -0.15 -0.04 2.99 2.71 1twoA6 LYS 14 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.83 1twoA6 ALA 15 H 0.05 0.35 -0.23 -0.55 8.40 8.02 1twoA6 ALA 15 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 1twoA6 ALA 15 HB3 0.01 0.11 0.06 -0.04 1.41 1.55 1twoA6 MET 16 H 0.11 1.08 -0.30 -0.55 8.47 8.81 1twoA6 MET 16 HA 0.07 -0.00 0.38 -0.75 4.52 4.22 1twoA6 MET 16 HB2 0.06 0.16 -0.13 -0.04 2.15 2.20 1twoA6 MET 16 HB3 -0.01 0.06 -0.06 -0.04 2.03 1.98 1twoA6 MET 16 HG2 -0.08 0.05 -0.07 -0.04 2.63 2.49 1twoA6 MET 16 HG3 0.02 -0.12 -0.01 -0.04 2.56 2.41 1twoA6 MET 16 HE3 0.31 0.01 -0.21 -0.04 2.10 2.16 1twoA6 ASP 17 H 0.02 0.60 -0.07 -0.55 8.40 8.39 1twoA6 ASP 17 HA -0.00 0.02 0.42 -0.75 4.63 4.31 1twoA6 ASP 17 HB2 -0.00 0.06 0.18 -0.04 2.71 2.90 1twoA6 ASP 17 HB3 0.00 0.04 0.22 -0.04 2.70 2.92 1twoA6 GLN 18 H 0.01 1.02 -0.07 -0.55 8.47 8.88 1twoA6 GLN 18 HA 0.00 0.06 0.47 -0.75 4.36 4.15 1twoA6 GLN 18 HB2 0.01 0.18 0.05 -0.04 2.15 2.34 1twoA6 GLN 18 HB3 0.00 -0.06 -0.05 -0.04 2.02 1.87 1twoA6 GLN 18 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 1twoA6 GLN 18 HG3 0.00 0.02 -0.02 -0.04 2.39 2.35 1twoA6 GLN 18 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1twoA6 GLN 18 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 1twoA6 CYS 19 H 0.02 0.72 -0.21 -0.55 8.50 8.48 1twoA6 CYS 19 HA 0.01 -0.05 0.41 -0.75 4.58 4.20 1twoA6 CYS 19 HB2 0.04 0.15 0.22 -0.04 2.97 3.34 1twoA6 CYS 19 HB3 0.03 -0.16 -0.04 -0.04 2.97 2.76 1twoA6 LYS 20 H 0.01 0.52 -0.43 -0.55 8.42 7.97 1twoA6 LYS 20 HA 0.01 0.20 0.32 -0.75 4.32 4.10 1twoA6 LYS 20 HB2 0.00 0.22 0.17 -0.04 1.87 2.22 1twoA6 LYS 20 HB3 -0.00 0.05 0.04 -0.04 1.79 1.83 1twoA6 LYS 20 HG2 -0.00 0.16 0.14 -0.04 1.46 1.71 1twoA6 LYS 20 HG3 -0.00 -0.21 0.16 -0.04 1.46 1.36 1twoA6 LYS 20 HD2 -0.02 -0.32 0.11 -0.04 1.69 1.42 1twoA6 LYS 20 HD3 -0.01 0.08 0.04 -0.04 1.68 1.75 1twoA6 LYS 20 HE2 -0.01 0.09 0.03 -0.04 2.99 3.06 1twoA6 LYS 20 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.90 1twoA6 ASP 21 H 0.01 0.26 -1.10 -0.55 8.40 7.02 1twoA6 ASP 21 HA 0.00 0.22 0.98 -0.75 4.63 5.08 1twoA6 ASP 21 HB2 0.00 0.04 0.04 -0.04 2.71 2.75 1twoA6 ASP 21 HB3 0.00 0.08 0.29 -0.04 2.70 3.04 1twoA6 GLU 22 H 0.00 0.69 0.28 -0.55 8.60 9.03 1twoA6 GLU 22 HA 0.00 0.04 0.37 -0.75 4.29 3.95 1twoA6 GLU 22 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.04 1twoA6 GLU 22 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.05 1twoA6 GLU 22 HG2 0.00 -0.10 0.26 -0.04 2.34 2.47 1twoA6 GLU 22 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.22 1twoA6 LEU 23 H 0.01 0.34 -0.13 -0.55 8.37 8.04 1twoA6 LEU 23 HA 0.01 0.16 0.77 -0.75 4.35 4.54 1twoA6 LEU 23 HB2 0.02 0.01 0.02 -0.04 1.64 1.65 1twoA6 LEU 23 HB3 0.02 -0.08 0.08 -0.04 1.64 1.62 1twoA6 LEU 23 HG 0.01 -0.04 -0.00 -0.04 1.64 1.57 1twoA6 LEU 23 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.70 1twoA6 LEU 23 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 1twoA6 SER 24 H 0.01 -0.02 -0.82 -0.55 8.46 7.09 1twoA6 SER 24 HA 0.00 0.42 0.10 -0.75 4.49 4.26 1twoA6 SER 24 HB2 0.00 0.02 -0.40 -0.04 3.95 3.53 1twoA6 SER 24 HB3 0.00 -0.11 0.18 -0.04 3.93 3.97 1twoA6 LEU 25 H 0.01 -0.03 -0.90 -0.55 8.37 6.91 1twoA6 LEU 25 HA 0.01 0.16 0.57 -0.75 4.35 4.34 1twoA6 LEU 25 HB2 0.03 -0.09 0.07 -0.04 1.64 1.60 1twoA6 LEU 25 HB3 0.02 0.10 -0.05 -0.04 1.64 1.68 1twoA6 LEU 25 HG 0.04 -0.06 -0.16 -0.04 1.64 1.42 1twoA6 LEU 25 HD13 0.02 0.00 -0.44 -0.04 0.93 0.48 1twoA6 LEU 25 HD23 0.05 -0.05 -0.33 -0.04 0.89 0.52 1twoA6 PRO 26 HA -0.01 0.20 0.59 -0.51 4.44 4.71 1twoA6 PRO 26 HB2 -0.03 -0.22 0.11 -0.04 2.28 2.10 1twoA6 PRO 26 HB3 -0.02 0.17 0.12 -0.04 2.02 2.26 1twoA6 PRO 26 HG2 0.00 -0.08 0.15 -0.04 2.03 2.06 1twoA6 PRO 26 HG3 0.00 0.15 0.12 -0.04 2.03 2.26 1twoA6 PRO 26 HD2 0.03 -0.02 0.16 -0.04 3.68 3.82 1twoA6 PRO 26 HD3 0.01 0.26 0.23 -0.04 3.65 4.11 1twoA6 ASP 27 H -0.02 0.34 0.19 -0.55 8.40 8.36 1twoA6 ASP 27 HA 0.00 0.08 0.29 -0.75 4.63 4.25 1twoA6 ASP 27 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 1twoA6 ASP 27 HB3 -0.01 0.16 0.07 -0.04 2.70 2.88 1twoA6 SER 28 H -0.05 -0.01 -0.83 -0.55 8.46 7.02 1twoA6 SER 28 HA -0.10 0.20 0.53 -0.75 4.49 4.36 1twoA6 SER 28 HB2 -0.13 0.06 -0.05 -0.04 3.95 3.79 1twoA6 SER 28 HB3 -0.08 0.07 -0.00 -0.04 3.93 3.87 1twoA6 VAL 29 H -0.08 0.26 -0.06 -0.55 8.24 7.81 1twoA6 VAL 29 HA -0.57 0.13 0.41 -0.75 4.13 3.35 1twoA6 VAL 29 HB 0.12 0.01 0.04 -0.04 2.12 2.24 1twoA6 VAL 29 HG13 -0.05 0.00 0.05 -0.04 0.97 0.93 1twoA6 VAL 29 HG23 0.10 -0.04 -0.03 -0.04 0.95 0.94 1twoA6 VAL 30 H 0.02 0.25 -0.34 -0.55 8.24 7.63 1twoA6 VAL 30 HA 0.29 0.13 0.50 -0.75 4.13 4.29 1twoA6 VAL 30 HB 0.12 -0.03 -0.08 -0.04 2.12 2.09 1twoA6 VAL 30 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 1twoA6 VAL 30 HG23 0.20 0.02 -0.14 -0.04 0.95 0.99 1twoA6 ALA 31 H -0.05 0.22 -0.51 -0.55 8.40 7.51 1twoA6 ALA 31 HA -0.10 0.05 0.39 -0.75 4.34 3.92 1twoA6 ALA 31 HB3 -0.11 -0.01 0.15 -0.04 1.41 1.40 1twoA6 ASP 32 H -0.24 0.21 -0.76 -0.55 8.40 7.07 1twoA6 ASP 32 HA -0.23 0.07 0.45 -0.75 4.63 4.17 1twoA6 ASP 32 HB2 -0.95 0.11 0.11 -0.04 2.71 1.94 1twoA6 ASP 32 HB3 -2.38 0.22 0.05 -0.04 2.70 0.55 1twoA6 LEU 33 H 0.38 0.32 -0.37 -0.55 8.37 8.15 1twoA6 LEU 33 HA 0.77 -0.03 0.26 -0.75 4.35 4.60 1twoA6 LEU 33 HB2 0.49 0.14 0.17 -0.04 1.64 2.39 1twoA6 LEU 33 HB3 0.38 0.02 -0.06 -0.04 1.64 1.94 1twoA6 LEU 33 HG 0.20 -0.04 -0.00 -0.04 1.64 1.76 1twoA6 LEU 33 HD13 0.17 -0.00 -0.05 -0.04 0.93 1.01 1twoA6 LEU 33 HD23 0.17 -0.00 -0.02 -0.04 0.89 0.99 1twoA6 TYR 34 H 0.30 0.21 -0.56 -0.55 8.29 7.69 1twoA6 TYR 34 HA 0.08 0.07 0.37 -0.75 4.56 4.34 1twoA6 TYR 34 HB2 -0.02 -0.04 0.01 -0.04 3.06 2.97 1twoA6 TYR 34 HB3 -0.07 0.09 -0.09 -0.04 2.98 2.87 1twoA6 TYR 34 HD2 0.04 -0.00 -0.08 -0.04 7.15 7.07 1twoA6 TYR 34 HE2 0.06 0.08 0.04 -0.04 6.85 6.98 1twoA6 ASN 35 H 0.13 0.23 -0.50 -0.55 8.53 7.85 1twoA6 ASN 35 HA -0.04 -0.00 0.47 -0.75 4.76 4.43 1twoA6 ASN 35 HB2 0.02 0.03 0.29 -0.04 2.88 3.18 1twoA6 ASN 35 HB3 0.16 -0.12 0.12 -0.04 2.79 2.92 1twoA6 ASN 35 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 1twoA6 ASN 35 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1twoA6 PHE 36 H 0.38 0.04 0.15 -0.55 8.34 8.36 1twoA6 PHE 36 HA 0.27 0.09 0.25 -0.75 4.62 4.47 1twoA6 PHE 36 HB2 0.22 -0.03 -0.58 -0.04 3.15 2.72 1twoA6 PHE 36 HB3 0.54 -0.08 0.20 -0.04 3.06 3.68 1twoA6 PHE 36 HD2 0.15 -0.10 0.10 -0.04 7.28 7.38 1twoA6 PHE 36 HE2 0.02 -0.05 0.05 -0.04 7.38 7.36 1twoA6 PHE 36 HZ 0.01 -0.04 0.04 -0.04 7.32 7.30 1twoA6 TRP 37 H 0.75 0.23 0.09 -0.55 7.97 8.49 1twoA6 TRP 37 HA 0.21 0.20 0.71 -0.75 4.62 4.99 1twoA6 TRP 37 HB2 0.08 0.02 0.13 -0.04 3.23 3.42 1twoA6 TRP 37 HB3 0.10 0.00 0.04 -0.04 3.23 3.33 1twoA6 TRP 37 HD1 0.12 0.12 -0.59 -0.04 7.22 6.83 1twoA6 TRP 37 HE1 0.09 -0.07 -0.09 -0.04 10.20 10.08 1twoA6 TRP 37 HE3 0.04 -0.01 0.03 -0.04 7.59 7.60 1twoA6 TRP 37 HZ2 0.04 -0.06 -0.04 -0.04 7.44 7.34 1twoA6 TRP 37 HZ3 0.02 -0.03 -0.04 -0.04 7.13 7.04 1twoA6 TRP 37 HH2 0.01 -0.15 -0.02 -0.04 7.19 6.99 1twoA6 LYS 38 H 0.34 0.13 -0.67 -0.55 8.42 7.67 1twoA6 LYS 38 HA -0.14 0.09 0.25 -0.75 4.32 3.77 1twoA6 LYS 38 HB2 0.19 0.01 0.00 -0.04 1.87 2.03 1twoA6 LYS 38 HB3 0.06 0.06 -0.13 -0.04 1.79 1.74 1twoA6 LYS 38 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1twoA6 LYS 38 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.41 1twoA6 LYS 38 HD2 0.18 0.06 0.02 -0.04 1.69 1.90 1twoA6 LYS 38 HD3 0.23 -0.05 -0.03 -0.04 1.68 1.79 1twoA6 LYS 38 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1twoA6 LYS 38 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.94 1twoA6 ASP 39 H 0.23 0.15 -0.25 -0.55 8.40 7.97 1twoA6 ASP 39 HA -0.36 0.04 0.28 -0.75 4.63 3.83 1twoA6 ASP 39 HB2 0.14 0.08 0.09 -0.04 2.71 2.98 1twoA6 ASP 39 HB3 0.15 -0.02 -0.02 -0.04 2.70 2.78 1twoA6 ASP 40 H -0.17 0.56 -0.83 -0.55 8.40 7.41 1twoA6 ASP 40 HA -0.14 0.00 0.58 -0.75 4.63 4.32 1twoA6 ASP 40 HB2 0.11 -0.11 0.10 -0.04 2.71 2.77 1twoA6 ASP 40 HB3 -1.31 0.09 0.24 -0.04 2.70 1.68 1twoA6 TYR 41 H -0.04 0.23 0.18 -0.55 8.29 8.10 1twoA6 TYR 41 HA -0.27 0.22 0.60 -0.75 4.56 4.37 1twoA6 TYR 41 HB2 -0.13 0.16 0.02 -0.04 3.06 3.07 1twoA6 TYR 41 HB3 -0.11 -0.02 0.09 -0.04 2.98 2.90 1twoA6 TYR 41 HD2 -0.06 0.04 -0.02 -0.04 7.15 7.06 1twoA6 TYR 41 HE2 -0.02 0.06 -0.05 -0.04 6.85 6.81 1twoA6 VAL 42 H -1.65 0.21 0.09 -0.55 8.24 6.34 1twoA6 VAL 42 HA -0.36 0.25 -0.02 -0.75 4.13 3.24 1twoA6 VAL 42 HB -1.38 0.03 0.04 -0.04 2.12 0.77 1twoA6 VAL 42 HG13 -0.20 -0.01 -0.13 -0.04 0.97 0.59 1twoA6 VAL 42 HG23 -0.42 0.01 0.09 -0.04 0.95 0.60 1twoA6 MET 43 H -0.16 -0.02 -0.81 -0.55 8.47 6.93 1twoA6 MET 43 HA 0.01 0.02 0.20 -0.75 4.52 4.00 1twoA6 MET 43 HB2 0.07 0.01 0.03 -0.04 2.15 2.21 1twoA6 MET 43 HB3 0.23 -0.04 0.01 -0.04 2.03 2.19 1twoA6 MET 43 HG2 0.05 -0.03 -0.04 -0.04 2.63 2.57 1twoA6 MET 43 HG3 0.02 0.06 -0.28 -0.04 2.56 2.32 1twoA6 MET 43 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.05 1twoA6 THR 44 H -0.10 0.67 -0.63 -0.55 8.28 7.67 1twoA6 THR 44 HA 0.03 0.16 0.93 -0.75 4.39 4.76 1twoA6 THR 44 HB -0.01 0.06 0.00 -0.04 4.32 4.34 1twoA6 THR 44 HG23 0.21 -0.02 -0.17 -0.04 1.22 1.20 1twoA6 ASP 45 H -0.05 0.26 -0.08 -0.55 8.40 7.98 1twoA6 ASP 45 HA 0.06 0.23 1.02 -0.75 4.63 5.19 1twoA6 ASP 45 HB2 0.43 0.08 -0.07 -0.04 2.71 3.10 1twoA6 ASP 45 HB3 0.38 -0.08 0.03 -0.04 2.70 2.99 1twoA6 ARG 46 H -0.00 0.25 0.14 -0.55 8.46 8.29 1twoA6 ARG 46 HA -0.13 0.12 0.61 -0.75 4.34 4.19 1twoA6 ARG 46 HB2 -0.06 0.14 0.07 -0.04 1.90 2.01 1twoA6 ARG 46 HB3 -0.02 0.01 0.12 -0.04 1.80 1.86 1twoA6 ARG 46 HG2 -0.04 -0.11 -0.07 -0.04 1.67 1.41 1twoA6 ARG 46 HG3 -0.05 0.07 -0.00 -0.04 1.67 1.64 1twoA6 ARG 46 HD2 -0.01 0.07 -0.04 -0.04 3.22 3.20 1twoA6 ARG 46 HD3 -0.00 -0.03 -0.17 -0.04 3.22 2.98 1twoA6 LEU 47 H 0.03 0.17 0.04 -0.55 8.37 8.07 1twoA6 LEU 47 HA 0.03 0.10 0.37 -0.75 4.35 4.10 1twoA6 LEU 47 HB2 0.08 0.00 0.01 -0.04 1.64 1.69 1twoA6 LEU 47 HB3 0.04 0.06 0.04 -0.04 1.64 1.75 1twoA6 LEU 47 HG 0.03 0.13 0.07 -0.04 1.64 1.83 1twoA6 LEU 47 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1twoA6 LEU 47 HD23 0.05 -0.01 0.10 -0.04 0.89 0.99 1twoA6 ALA 48 H 0.14 0.13 -0.57 -0.55 8.40 7.55 1twoA6 ALA 48 HA 0.21 -0.02 0.20 -0.75 4.34 3.98 1twoA6 ALA 48 HB3 0.38 0.08 -0.08 -0.04 1.41 1.75 1twoA6 GLY 49 H 0.00 0.47 -0.43 -0.55 8.43 7.92 1twoA6 GLY 49 HA2 0.03 0.07 0.50 -0.51 4.01 4.10 1twoA6 GLY 49 HA3 -0.03 0.04 0.31 -0.51 4.01 3.82 1twoA6 CYS 50 H 0.03 0.30 -0.07 -0.55 8.50 8.20 1twoA6 CYS 50 HA 0.03 0.13 0.58 -0.75 4.58 4.57 1twoA6 CYS 50 HB2 0.02 -0.03 0.12 -0.04 2.97 3.04 1twoA6 CYS 50 HB3 0.02 0.01 -0.04 -0.04 2.97 2.92 1twoA6 ALA 51 H 0.06 1.18 0.15 -0.55 8.40 9.24 1twoA6 ALA 51 HA 0.04 0.01 0.34 -0.75 4.34 3.98 1twoA6 ALA 51 HB3 0.09 0.02 -0.05 -0.04 1.41 1.43 1twoA6 ILE 52 H 0.09 0.43 -0.37 -0.55 8.25 7.85 1twoA6 ILE 52 HA 0.06 0.02 0.34 -0.75 4.18 3.85 1twoA6 ILE 52 HB 0.13 0.10 0.12 -0.04 1.89 2.20 1twoA6 ILE 52 HG12 0.11 0.03 -0.03 -0.04 1.49 1.56 1twoA6 ILE 52 HG13 0.22 -0.03 -0.13 -0.04 1.21 1.23 1twoA6 ILE 52 HG23 0.11 -0.02 0.06 -0.04 0.93 1.04 1twoA6 ILE 52 HD13 0.04 -0.02 0.04 -0.04 0.88 0.90 1twoA6 ASN 53 H 0.04 0.30 -0.52 -0.55 8.53 7.81 1twoA6 ASN 53 HA -0.20 -0.02 0.35 -0.75 4.76 4.13 1twoA6 ASN 53 HB2 0.03 0.15 0.33 -0.04 2.88 3.35 1twoA6 ASN 53 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.67 1twoA6 ASN 53 HD21 -0.00 0.00 -0.10 -0.04 7.03 6.89 1twoA6 ASN 53 HD22 0.10 -0.04 -0.15 -0.04 7.74 7.60 1twoA6 CYS 54 H -0.04 0.60 -0.11 -0.55 8.50 8.40 1twoA6 CYS 54 HA -0.08 0.02 0.39 -0.75 4.58 4.16 1twoA6 CYS 54 HB2 -0.03 -0.05 0.08 -0.04 2.97 2.93 1twoA6 CYS 54 HB3 -0.02 0.07 0.13 -0.04 2.97 3.11 1twoA6 LEU 55 H -0.08 0.34 -0.62 -0.55 8.37 7.46 1twoA6 LEU 55 HA -0.07 -0.02 0.39 -0.75 4.35 3.89 1twoA6 LEU 55 HB2 -0.05 -0.02 0.18 -0.04 1.64 1.71 1twoA6 LEU 55 HB3 -0.10 0.12 0.09 -0.04 1.64 1.71 1twoA6 LEU 55 HG -0.39 -0.04 -0.01 -0.04 1.64 1.16 1twoA6 LEU 55 HD13 -0.27 0.06 -0.03 -0.04 0.93 0.65 1twoA6 LEU 55 HD23 -0.18 0.02 0.05 -0.04 0.89 0.74 1twoA6 ALA 56 H -0.33 0.49 -0.44 -0.55 8.40 7.57 1twoA6 ALA 56 HA -0.08 -0.00 0.35 -0.75 4.34 3.85 1twoA6 ALA 56 HB3 -0.34 0.04 0.06 -0.04 1.41 1.13 1twoA6 THR 57 H -0.11 0.68 -0.60 -0.55 8.28 7.71 1twoA6 THR 57 HA -0.06 -0.05 0.34 -0.75 4.39 3.88 1twoA6 THR 57 HB -0.04 0.03 0.18 -0.04 4.32 4.44 1twoA6 THR 57 HG23 -0.04 -0.04 -0.05 -0.04 1.22 1.05 1twoA6 LYS 58 H -0.04 0.20 -0.38 -0.55 8.42 7.65 1twoA6 LYS 58 HA -0.02 0.18 1.07 -0.75 4.32 4.80 1twoA6 LYS 58 HB2 -0.02 -0.00 0.16 -0.04 1.87 1.97 1twoA6 LYS 58 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.75 1twoA6 LYS 58 HG2 -0.02 0.09 -0.32 -0.04 1.46 1.17 1twoA6 LYS 58 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.33 1twoA6 LYS 58 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 1twoA6 LYS 58 HD3 -0.01 0.07 0.02 -0.04 1.68 1.71 1twoA6 LYS 58 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1twoA6 LYS 58 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.87 1twoA6 LEU 59 H -0.01 0.31 0.17 -0.55 8.37 8.30 1twoA6 LEU 59 HA 0.03 0.02 0.51 -0.75 4.35 4.16 1twoA6 LEU 59 HB2 0.00 0.07 0.19 -0.04 1.64 1.87 1twoA6 LEU 59 HB3 0.09 0.07 0.10 -0.04 1.64 1.85 1twoA6 LEU 59 HG 0.17 -0.06 0.16 -0.04 1.64 1.87 1twoA6 LEU 59 HD13 0.05 0.04 0.05 -0.04 0.93 1.03 1twoA6 LEU 59 HD23 -0.00 0.02 0.09 -0.04 0.89 0.96 1twoA6 ASP 60 H 0.01 0.03 -0.43 -0.55 8.40 7.45 1twoA6 ASP 60 HA 0.02 0.39 0.41 -0.75 4.63 4.69 1twoA6 ASP 60 HB2 0.00 -0.08 0.03 -0.04 2.71 2.61 1twoA6 ASP 60 HB3 0.00 0.02 -0.03 -0.04 2.70 2.66 1twoA6 VAL 61 H -0.00 0.45 -0.34 -0.55 8.24 7.79 1twoA6 VAL 61 HA -0.00 0.10 0.55 -0.75 4.13 4.03 1twoA6 VAL 61 HB -0.01 -0.15 0.11 -0.04 2.12 2.04 1twoA6 VAL 61 HG13 -0.01 0.00 0.06 -0.04 0.97 0.98 1twoA6 VAL 61 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92 1twoA6 VAL 62 H 0.00 0.15 -0.08 -0.55 8.24 7.77 1twoA6 VAL 62 HA 0.00 0.10 0.57 -0.75 4.13 4.05 1twoA6 VAL 62 HB 0.04 -0.05 -0.07 -0.04 2.12 1.99 1twoA6 VAL 62 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 1twoA6 VAL 62 HG23 0.04 0.06 0.14 -0.04 0.95 1.14 1twoA6 ASP 63 H 0.03 0.99 0.09 -0.55 8.40 8.96 1twoA6 ASP 63 HA -0.03 0.17 1.07 -0.75 4.63 5.08 1twoA6 ASP 63 HB2 -0.07 -0.43 0.21 -0.04 2.71 2.38 1twoA6 ASP 63 HB3 -0.03 -0.05 0.06 -0.04 2.70 2.64 1twoA6 PRO 64 HA -0.00 0.25 0.63 -0.51 4.44 4.81 1twoA6 PRO 64 HB2 -0.02 0.01 0.01 -0.04 2.28 2.25 1twoA6 PRO 64 HB3 -0.01 0.11 0.11 -0.04 2.02 2.19 1twoA6 PRO 64 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 1twoA6 PRO 64 HG3 -0.01 0.11 0.05 -0.04 2.03 2.14 1twoA6 PRO 64 HD2 -0.05 -0.12 0.27 -0.04 3.68 3.74 1twoA6 PRO 64 HD3 -0.02 0.41 -0.08 -0.04 3.65 3.93 1twoA6 ASP 65 H -0.06 0.05 0.06 -0.55 8.40 7.89 1twoA6 ASP 65 HA -0.03 0.29 0.90 -0.75 4.63 5.03 1twoA6 ASP 65 HB2 -0.08 -0.04 0.04 -0.04 2.71 2.59 1twoA6 ASP 65 HB3 -0.10 0.03 -0.03 -0.04 2.70 2.55 1twoA6 GLY 66 H -0.06 -0.13 -0.32 -0.55 8.43 7.37 1twoA6 GLY 66 HA2 -0.10 0.12 0.22 -0.51 4.01 3.74 1twoA6 GLY 66 HA3 -0.12 0.23 0.74 -0.51 4.01 4.36 1twoA6 ASN 67 H -0.13 -0.08 0.14 -0.55 8.53 7.91 1twoA6 ASN 67 HA -0.33 0.09 0.30 -0.75 4.76 4.07 1twoA6 ASN 67 HB2 -0.12 -0.03 0.22 -0.04 2.88 2.90 1twoA6 ASN 67 HB3 -0.10 0.07 0.04 -0.04 2.79 2.76 1twoA6 ASN 67 HD21 -0.02 0.08 -0.03 -0.04 7.03 7.01 1twoA6 ASN 67 HD22 -0.12 0.03 -0.04 -0.04 7.74 7.58 1twoA6 LEU 68 H -0.17 0.20 -0.19 -0.55 8.37 7.67 1twoA6 LEU 68 HA -0.19 0.04 0.46 -0.75 4.35 3.90 1twoA6 LEU 68 HB2 -0.03 -0.23 0.26 -0.04 1.64 1.60 1twoA6 LEU 68 HB3 -0.06 0.15 -0.37 -0.04 1.64 1.32 1twoA6 LEU 68 HG 0.02 0.08 -0.19 -0.04 1.64 1.52 1twoA6 LEU 68 HD13 0.03 -0.03 -0.50 -0.04 0.93 0.38 1twoA6 LEU 68 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.62 1twoA6 HIS 69 H 0.03 0.13 0.04 -0.55 8.41 8.06 1twoA6 HIS 69 HA 0.03 0.09 0.74 -0.75 4.63 4.73 1twoA6 HIS 69 HB2 0.01 0.18 0.03 -0.04 3.26 3.45 1twoA6 HIS 69 HB3 0.03 0.07 -0.01 -0.04 3.20 3.24 1twoA6 HIS 69 HD2 0.00 0.02 -0.06 -0.04 6.97 6.89 1twoA6 HIS 69 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1twoA6 HIS 70 H 0.22 0.14 0.05 -0.55 8.41 8.28 1twoA6 HIS 70 HA 0.05 0.00 0.28 -0.75 4.63 4.21 1twoA6 HIS 70 HB2 0.03 0.00 0.12 -0.04 3.26 3.37 1twoA6 HIS 70 HB3 0.02 0.05 0.02 -0.04 3.20 3.25 1twoA6 HIS 70 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.81 1twoA6 HIS 70 HE1 0.01 0.05 -0.18 -0.04 7.75 7.59 1twoA6 GLY 71 H -0.35 0.11 0.08 -0.55 8.43 7.72 1twoA6 GLY 71 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.82 1twoA6 GLY 71 HA3 0.05 0.13 0.48 -0.51 4.01 4.16 1twoA6 ASN 72 H 0.06 0.62 -0.82 -0.55 8.53 7.85 1twoA6 ASN 72 HA 0.02 0.19 0.95 -0.75 4.76 5.16 1twoA6 ASN 72 HB2 0.04 -0.00 -0.06 -0.04 2.88 2.81 1twoA6 ASN 72 HB3 0.08 0.00 0.10 -0.04 2.79 2.93 1twoA6 ASN 72 HD21 0.04 -0.03 -0.13 -0.04 7.03 6.87 1twoA6 ASN 72 HD22 0.08 -0.08 0.02 -0.04 7.74 7.72 1twoA6 ALA 73 H 0.01 0.11 -0.15 -0.55 8.40 7.82 1twoA6 ALA 73 HA 0.02 -0.29 0.47 -0.75 4.34 3.78 1twoA6 ALA 73 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 1twoA6 LYS 74 H -0.04 -0.09 0.34 -0.55 8.42 8.07 1twoA6 LYS 74 HA -0.01 0.20 0.40 -0.75 4.32 4.16 1twoA6 LYS 74 HB2 -0.08 0.16 0.24 -0.04 1.87 2.14 1twoA6 LYS 74 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.84 1twoA6 LYS 74 HG2 -0.07 0.07 0.03 -0.04 1.46 1.45 1twoA6 LYS 74 HG3 -0.28 0.03 -0.07 -0.04 1.46 1.10 1twoA6 LYS 74 HD2 -0.07 0.03 0.02 -0.04 1.69 1.63 1twoA6 LYS 74 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 1twoA6 LYS 74 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1twoA6 LYS 74 HE3 -0.19 -0.01 -0.04 -0.04 2.99 2.71 1twoA6 ASP 75 H 0.02 0.21 0.13 -0.55 8.40 8.21 1twoA6 ASP 75 HA -0.02 0.17 0.33 -0.75 4.63 4.36 1twoA6 ASP 75 HB2 0.02 -0.00 0.05 -0.04 2.71 2.74 1twoA6 ASP 75 HB3 -0.02 0.03 0.11 -0.04 2.70 2.78 1twoA6 PHE 76 H 0.09 -0.09 -0.85 -0.55 8.34 6.93 1twoA6 PHE 76 HA -0.05 0.20 0.79 -0.75 4.62 4.81 1twoA6 PHE 76 HB2 -0.10 -0.05 0.00 -0.04 3.15 2.96 1twoA6 PHE 76 HB3 -0.19 0.25 0.03 -0.04 3.06 3.11 1twoA6 PHE 76 HD2 -0.23 -0.01 -0.05 -0.04 7.28 6.95 1twoA6 PHE 76 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1twoA6 PHE 76 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1twoA6 ALA 77 H 0.03 0.12 -0.13 -0.55 8.40 7.86 1twoA6 ALA 77 HA -0.15 0.13 0.39 -0.75 4.34 3.95 1twoA6 ALA 77 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 1twoA6 MET 78 H 0.05 0.26 -0.11 -0.55 8.47 8.12 1twoA6 MET 78 HA 0.20 0.12 0.29 -0.75 4.52 4.38 1twoA6 MET 78 HB2 -0.40 0.01 0.04 -0.04 2.15 1.76 1twoA6 MET 78 HB3 -0.02 -0.03 0.02 -0.04 2.03 1.96 1twoA6 MET 78 HG2 -0.18 -0.01 -0.02 -0.04 2.63 2.38 1twoA6 MET 78 HG3 -0.25 0.02 -0.05 -0.04 2.56 2.24 1twoA6 MET 78 HE3 -0.06 0.04 -0.33 -0.04 2.10 1.71 1twoA6 LYS 79 H 0.17 0.53 -1.07 -0.55 8.42 7.49 1twoA6 LYS 79 HA -0.02 0.11 0.59 -0.75 4.32 4.25 1twoA6 LYS 79 HB2 -0.06 0.02 -0.26 -0.04 1.87 1.53 1twoA6 LYS 79 HB3 -0.08 0.02 -0.28 -0.04 1.79 1.40 1twoA6 LYS 79 HG2 -0.10 -0.05 -0.17 -0.04 1.46 1.09 1twoA6 LYS 79 HG3 -0.10 -0.06 -0.02 -0.04 1.46 1.24 1twoA6 LYS 79 HD2 -0.21 -0.00 0.01 -0.04 1.69 1.45 1twoA6 LYS 79 HD3 -0.39 -0.05 0.08 -0.04 1.68 1.28 1twoA6 LYS 79 HE2 -0.35 0.00 -0.14 -0.04 2.99 2.46 1twoA6 LYS 79 HE3 -0.17 -0.04 -0.09 -0.04 2.99 2.64 1twoA6 HIS 80 H 0.17 0.69 0.11 -0.55 8.41 8.83 1twoA6 HIS 80 HA -0.16 0.05 0.48 -0.75 4.63 4.26 1twoA6 HIS 80 HB2 -0.01 -0.07 0.20 -0.04 3.26 3.34 1twoA6 HIS 80 HB3 -0.28 0.03 0.25 -0.04 3.20 3.16 1twoA6 HIS 80 HD2 0.21 -0.05 0.02 -0.04 6.97 7.10 1twoA6 HIS 80 HE1 0.09 -0.09 -0.01 -0.04 7.75 7.70 1twoA6 GLY 81 H 0.13 -0.07 -0.68 -0.55 8.43 7.26 1twoA6 GLY 81 HA2 -0.12 0.16 0.65 -0.51 4.01 4.19 1twoA6 GLY 81 HA3 -0.14 -0.01 0.26 -0.51 4.01 3.62 1twoA6 ALA 82 H 0.02 0.50 -0.20 -0.55 8.40 8.17 1twoA6 ALA 82 HA 0.05 0.18 0.80 -0.75 4.34 4.62 1twoA6 ALA 82 HB3 0.07 -0.00 -0.27 -0.04 1.41 1.17 1twoA6 ASP 83 H 0.01 0.11 0.15 -0.55 8.40 8.13 1twoA6 ASP 83 HA -0.02 0.26 0.69 -0.75 4.63 4.81 1twoA6 ASP 83 HB2 -0.02 -0.24 0.06 -0.04 2.71 2.47 1twoA6 ASP 83 HB3 -0.02 0.10 0.13 -0.04 2.70 2.88 1twoA6 GLU 84 H -0.03 0.24 0.19 -0.55 8.60 8.46 1twoA6 GLU 84 HA -0.04 0.13 0.33 -0.75 4.29 3.96 1twoA6 GLU 84 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 1twoA6 GLU 84 HB3 -0.03 0.03 0.05 -0.04 1.99 2.01 1twoA6 GLU 84 HG2 -0.03 0.04 0.08 -0.04 2.34 2.38 1twoA6 GLU 84 HG3 -0.03 0.04 0.12 -0.04 2.34 2.42 1twoA6 THR 85 H -0.03 -0.00 -0.64 -0.55 8.28 7.06 1twoA6 THR 85 HA -0.04 0.10 0.51 -0.75 4.39 4.21 1twoA6 THR 85 HB -0.03 0.02 0.06 -0.04 4.32 4.34 1twoA6 THR 85 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 1twoA6 MET 86 H -0.03 0.43 0.01 -0.55 8.47 8.33 1twoA6 MET 86 HA -0.04 -0.07 0.36 -0.75 4.52 4.02 1twoA6 MET 86 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.20 1twoA6 MET 86 HB3 -0.01 -0.01 0.21 -0.04 2.03 2.18 1twoA6 MET 86 HG2 -0.17 -0.05 -0.70 -0.04 2.63 1.67 1twoA6 MET 86 HG3 -0.12 0.08 -0.09 -0.04 2.56 2.39 1twoA6 MET 86 HE3 -0.08 -0.06 -0.02 -0.04 2.10 1.90 1twoA6 ALA 87 H -0.07 0.27 -0.53 -0.55 8.40 7.52 1twoA6 ALA 87 HA -0.10 0.05 0.32 -0.75 4.34 3.86 1twoA6 ALA 87 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 1twoA6 GLN 88 H -0.06 0.28 -0.11 -0.55 8.47 8.02 1twoA6 GLN 88 HA -0.09 0.14 0.69 -0.75 4.36 4.35 1twoA6 GLN 88 HB2 -0.06 -0.00 0.06 -0.04 2.15 2.11 1twoA6 GLN 88 HB3 -0.06 0.00 0.18 -0.04 2.02 2.10 1twoA6 GLN 88 HG2 -0.10 -0.01 -0.12 -0.04 2.40 2.12 1twoA6 GLN 88 HG3 -0.07 0.00 -0.02 -0.04 2.39 2.26 1twoA6 GLN 88 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1twoA6 GLN 88 HE22 -0.05 0.00 -0.03 -0.04 7.69 7.58 1twoA6 GLN 89 H -0.06 0.89 0.19 -0.55 8.47 8.94 1twoA6 GLN 89 HA -0.05 0.02 0.33 -0.75 4.36 3.91 1twoA6 GLN 89 HB2 -0.04 -0.07 -0.09 -0.04 2.15 1.92 1twoA6 GLN 89 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.94 1twoA6 GLN 89 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.31 1twoA6 GLN 89 HG3 -0.02 -0.01 -0.08 -0.04 2.39 2.24 1twoA6 GLN 89 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.91 1twoA6 GLN 89 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.57 1twoA6 LEU 90 H -0.09 0.51 -0.04 -0.55 8.37 8.20 1twoA6 LEU 90 HA -0.03 -0.06 0.42 -0.75 4.35 3.92 1twoA6 LEU 90 HB2 -0.23 0.41 0.13 -0.04 1.64 1.91 1twoA6 LEU 90 HB3 -0.23 -0.06 -0.00 -0.04 1.64 1.30 1twoA6 LEU 90 HG -0.39 -0.09 0.08 -0.04 1.64 1.21 1twoA6 LEU 90 HD13 0.02 -0.01 0.09 -0.04 0.93 0.99 1twoA6 LEU 90 HD23 -1.34 0.01 -0.03 -0.04 0.89 -0.51 1twoA6 VAL 91 H -0.10 0.31 -0.47 -0.55 8.24 7.43 1twoA6 VAL 91 HA 0.03 -0.06 0.29 -0.75 4.13 3.63 1twoA6 VAL 91 HB -0.12 0.15 0.30 -0.04 2.12 2.41 1twoA6 VAL 91 HG13 -0.50 -0.03 -0.08 -0.04 0.97 0.32 1twoA6 VAL 91 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.98 1twoA6 ASP 92 H -0.08 0.67 -0.71 -0.55 8.40 7.74 1twoA6 ASP 92 HA -0.12 0.05 0.50 -0.75 4.63 4.31 1twoA6 ASP 92 HB2 -0.06 -0.00 0.18 -0.04 2.71 2.78 1twoA6 ASP 92 HB3 -0.03 -0.13 0.26 -0.04 2.70 2.76 1twoA6 ILE 93 H -0.01 0.29 0.16 -0.55 8.25 8.14 1twoA6 ILE 93 HA 0.01 0.07 0.49 -0.75 4.18 4.00 1twoA6 ILE 93 HB 0.00 0.06 0.04 -0.04 1.89 1.95 1twoA6 ILE 93 HG12 0.03 -0.02 -0.34 -0.04 1.49 1.11 1twoA6 ILE 93 HG13 0.04 0.12 -0.21 -0.04 1.21 1.12 1twoA6 ILE 93 HG23 0.00 -0.00 0.04 -0.04 0.93 0.93 1twoA6 ILE 93 HD13 0.04 0.03 0.16 -0.04 0.88 1.07 1twoA6 ILE 94 H 0.02 0.84 0.14 -0.55 8.25 8.70 1twoA6 ILE 94 HA 0.03 -0.10 0.40 -0.75 4.18 3.76 1twoA6 ILE 94 HB 0.04 0.15 -0.16 -0.04 1.89 1.88 1twoA6 ILE 94 HG12 0.04 -0.13 0.06 -0.04 1.49 1.42 1twoA6 ILE 94 HG13 -0.04 -0.05 0.03 -0.04 1.21 1.10 1twoA6 ILE 94 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 1twoA6 ILE 94 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 1twoA6 HIS 95 H 0.15 0.26 -1.10 -0.55 8.41 7.16 1twoA6 HIS 95 HA -0.01 0.02 0.50 -0.75 4.63 4.38 1twoA6 HIS 95 HB2 -0.02 0.36 0.28 -0.04 3.26 3.84 1twoA6 HIS 95 HB3 -0.01 -0.11 0.03 -0.04 3.20 3.06 1twoA6 HIS 95 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.89 1twoA6 HIS 95 HE1 -0.02 -0.07 0.02 -0.04 7.75 7.64 1twoA6 GLY 96 H 0.07 0.40 -0.07 -0.55 8.43 8.28 1twoA6 GLY 96 HA2 0.02 0.10 0.63 -0.51 4.01 4.26 1twoA6 GLY 96 HA3 0.02 -0.02 0.32 -0.51 4.01 3.83 1twoA6 CYS 97 H 0.02 0.56 -0.03 -0.55 8.50 8.50 1twoA6 CYS 97 HA -0.01 0.18 0.62 -0.75 4.58 4.63 1twoA6 CYS 97 HB2 0.00 0.06 -0.03 -0.04 2.97 2.96 1twoA6 CYS 97 HB3 0.00 -0.03 -0.06 -0.04 2.97 2.84 1twoA6 GLU 98 H 0.01 0.38 0.15 -0.55 8.60 8.59 1twoA6 GLU 98 HA 0.00 0.05 0.37 -0.75 4.29 3.96 1twoA6 GLU 98 HB2 -0.00 -0.06 0.24 -0.04 2.09 2.23 1twoA6 GLU 98 HB3 -0.04 0.07 0.10 -0.04 1.99 2.07 1twoA6 GLU 98 HG2 -0.02 0.06 0.09 -0.04 2.34 2.42 1twoA6 GLU 98 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 1twoA6 LYS 99 H -0.02 0.13 -0.85 -0.55 8.42 7.13 1twoA6 LYS 99 HA -0.04 0.04 0.40 -0.75 4.32 3.97 1twoA6 LYS 99 HB2 -0.03 -0.10 0.06 -0.04 1.87 1.76 1twoA6 LYS 99 HB3 -0.06 0.22 0.10 -0.04 1.79 2.02 1twoA6 LYS 99 HG2 -0.00 0.09 0.21 -0.04 1.46 1.72 1twoA6 LYS 99 HG3 -0.01 0.08 -0.24 -0.04 1.46 1.25 1twoA6 LYS 99 HD2 -0.01 -0.05 -0.16 -0.04 1.69 1.43 1twoA6 LYS 99 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1twoA6 LYS 99 HE2 0.00 0.08 0.09 -0.04 2.99 3.13 1twoA6 LYS 99 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1twoA6 SER 100 H -0.00 0.34 -0.39 -0.55 8.46 7.87 1twoA6 SER 100 HA 0.00 0.08 0.77 -0.75 4.49 4.59 1twoA6 SER 100 HB2 0.00 0.27 0.25 -0.04 3.95 4.43 1twoA6 SER 100 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 1twoA6 ALA 101 H 0.00 0.33 -0.38 -0.55 8.40 7.81 1twoA6 ALA 101 HA 0.03 0.13 0.92 -0.75 4.34 4.66 1twoA6 ALA 101 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.33 1twoA6 PRO 102 HA 0.00 0.23 0.48 -0.51 4.44 4.65 1twoA6 PRO 102 HB2 0.00 -0.07 -0.02 -0.04 2.28 2.15 1twoA6 PRO 102 HB3 0.00 0.10 0.04 -0.04 2.02 2.12 1twoA6 PRO 102 HG2 0.01 -0.11 -0.01 -0.04 2.03 1.87 1twoA6 PRO 102 HG3 0.01 0.10 -0.03 -0.04 2.03 2.07 1twoA6 PRO 102 HD2 0.02 -0.00 0.12 -0.04 3.68 3.77 1twoA6 PRO 102 HD3 0.01 0.32 -0.66 -0.04 3.65 3.29 1twoA6 PRO 103 HA 0.01 0.11 0.46 -0.51 4.44 4.51 1twoA6 PRO 103 HB2 0.01 -0.01 0.19 -0.04 2.28 2.43 1twoA6 PRO 103 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1twoA6 PRO 103 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1twoA6 PRO 103 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1twoA6 PRO 103 HD2 0.00 0.08 0.09 -0.04 3.68 3.82 1twoA6 PRO 103 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1twoA6 ASN 104 H 0.01 0.53 -0.86 -0.55 8.53 7.67 1twoA6 ASN 104 HA 0.01 0.10 0.31 -0.75 4.76 4.42 1twoA6 ASN 104 HB2 0.01 0.15 -0.02 -0.04 2.88 2.99 1twoA6 ASN 104 HB3 0.02 -0.12 -0.11 -0.04 2.79 2.54 1twoA6 ASN 104 HD21 0.01 0.09 -0.01 -0.04 7.03 7.08 1twoA6 ASN 104 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 1twoA6 ASP 105 H 0.01 0.19 0.17 -0.55 8.40 8.22 1twoA6 ASP 105 HA 0.01 0.15 0.38 -0.75 4.63 4.42 1twoA6 ASP 105 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1twoA6 ASP 105 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1twoA6 ASP 106 H 0.01 0.05 -0.62 -0.55 8.40 7.30 1twoA6 ASP 106 HA 0.01 0.18 0.54 -0.75 4.63 4.61 1twoA6 ASP 106 HB2 0.01 0.03 0.02 -0.04 2.71 2.74 1twoA6 ASP 106 HB3 0.02 -0.03 0.08 -0.04 2.70 2.72 1twoA6 LYS 107 H 0.02 0.43 -0.92 -0.55 8.42 7.39 1twoA6 LYS 107 HA 0.03 -0.09 0.37 -0.75 4.32 3.88 1twoA6 LYS 107 HB2 0.04 -0.05 0.06 -0.04 1.87 1.88 1twoA6 LYS 107 HB3 0.03 0.22 0.05 -0.04 1.79 2.05 1twoA6 LYS 107 HG2 0.02 0.12 0.03 -0.04 1.46 1.58 1twoA6 LYS 107 HG3 0.03 -0.03 -0.20 -0.04 1.46 1.23 1twoA6 LYS 107 HD2 0.02 0.05 -0.01 -0.04 1.69 1.71 1twoA6 LYS 107 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1twoA6 LYS 107 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 1twoA6 LYS 107 HE3 0.05 -0.08 -0.08 -0.04 2.99 2.84 1twoA6 CYS 108 H 0.02 0.11 -0.73 -0.55 8.50 7.36 1twoA6 CYS 108 HA 0.04 0.06 0.32 -0.75 4.58 4.25 1twoA6 CYS 108 HB2 0.02 0.03 0.05 -0.04 2.97 3.03 1twoA6 CYS 108 HB3 0.02 0.00 -0.00 -0.04 2.97 2.95 1twoA6 MET 109 H 0.02 0.54 -0.01 -0.55 8.47 8.48 1twoA6 MET 109 HA 0.02 0.14 0.79 -0.75 4.52 4.71 1twoA6 MET 109 HB2 0.01 -0.06 0.00 -0.04 2.15 2.05 1twoA6 MET 109 HB3 0.02 0.05 -0.01 -0.04 2.03 2.04 1twoA6 MET 109 HG2 0.00 0.03 0.13 -0.04 2.63 2.75 1twoA6 MET 109 HG3 -0.04 -0.05 0.05 -0.04 2.56 2.47 1twoA6 MET 109 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 1twoA6 LYS 110 H 0.04 0.27 -0.29 -0.55 8.42 7.88 1twoA6 LYS 110 HA 0.05 0.19 0.67 -0.75 4.32 4.48 1twoA6 LYS 110 HB2 0.03 -0.11 -0.56 -0.04 1.87 1.18 1twoA6 LYS 110 HB3 0.03 0.16 0.02 -0.04 1.79 1.96 1twoA6 LYS 110 HG2 0.02 -0.10 -0.03 -0.04 1.46 1.30 1twoA6 LYS 110 HG3 0.03 0.09 0.03 -0.04 1.46 1.56 1twoA6 LYS 110 HD2 0.03 0.03 -0.23 -0.04 1.69 1.48 1twoA6 LYS 110 HD3 0.02 -0.20 -0.20 -0.04 1.68 1.27 1twoA6 LYS 110 HE2 0.02 -0.10 -0.04 -0.04 2.99 2.83 1twoA6 LYS 110 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 1twoA6 THR 111 H 0.05 0.10 0.20 -0.55 8.28 8.08 1twoA6 THR 111 HA 0.04 0.13 0.39 -0.75 4.39 4.19 1twoA6 THR 111 HB 0.08 0.06 0.08 -0.04 4.32 4.50 1twoA6 THR 111 HG23 0.04 -0.01 0.07 -0.04 1.22 1.28 1twoA6 ILE 112 H 0.08 0.44 -0.32 -0.55 8.25 7.89 1twoA6 ILE 112 HA 0.08 -0.04 0.31 -0.75 4.18 3.78 1twoA6 ILE 112 HB 0.09 0.28 0.15 -0.04 1.89 2.37 1twoA6 ILE 112 HG12 0.11 -0.04 0.09 -0.04 1.49 1.61 1twoA6 ILE 112 HG13 0.06 -0.05 0.17 -0.04 1.21 1.34 1twoA6 ILE 112 HG23 0.06 -0.09 -0.16 -0.04 0.93 0.70 1twoA6 ILE 112 HD13 0.10 -0.04 -0.16 -0.04 0.88 0.75 1twoA6 ASP 113 H 0.11 0.34 -0.61 -0.55 8.40 7.69 1twoA6 ASP 113 HA 0.39 -0.07 0.29 -0.75 4.63 4.49 1twoA6 ASP 113 HB2 0.11 0.28 0.20 -0.04 2.71 3.26 1twoA6 ASP 113 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.70 1twoA6 VAL 114 H 0.06 0.46 -0.25 -0.55 8.24 7.96 1twoA6 VAL 114 HA 0.03 -0.01 0.62 -0.75 4.13 4.01 1twoA6 VAL 114 HB 0.03 0.07 0.13 -0.04 2.12 2.30 1twoA6 VAL 114 HG13 0.03 -0.04 0.08 -0.04 0.97 0.99 1twoA6 VAL 114 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 1twoA6 ALA 115 H 0.04 0.78 0.17 -0.55 8.40 8.84 1twoA6 ALA 115 HA 0.05 -0.03 0.35 -0.75 4.34 3.95 1twoA6 ALA 115 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 1twoA6 MET 116 H 0.08 0.44 -0.86 -0.55 8.47 7.57 1twoA6 MET 116 HA 0.02 0.11 0.87 -0.75 4.52 4.76 1twoA6 MET 116 HB2 0.24 0.22 -0.04 -0.04 2.15 2.52 1twoA6 MET 116 HB3 0.19 -0.00 -0.08 -0.04 2.03 2.10 1twoA6 MET 116 HG2 0.21 -0.10 -0.03 -0.04 2.63 2.66 1twoA6 MET 116 HG3 0.09 0.01 -0.01 -0.04 2.56 2.61 1twoA6 MET 116 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.02 1twoA6 CYS 117 H -0.00 0.46 0.15 -0.55 8.50 8.57 1twoA6 CYS 117 HA -0.14 0.04 0.42 -0.75 4.58 4.14 1twoA6 CYS 117 HB2 -0.04 0.26 0.34 -0.04 2.97 3.49 1twoA6 CYS 117 HB3 0.02 -0.08 0.13 -0.04 2.97 3.00 1twoA6 PHE 118 H 0.16 0.57 -0.10 -0.55 8.34 8.42 1twoA6 PHE 118 HA -0.03 0.02 0.44 -0.75 4.62 4.29 1twoA6 PHE 118 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.15 1twoA6 PHE 118 HB3 -0.02 0.12 0.02 -0.04 3.06 3.14 1twoA6 PHE 118 HD2 -0.02 -0.02 0.03 -0.04 7.28 7.23 1twoA6 PHE 118 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.24 1twoA6 PHE 118 HZ 0.00 0.01 -0.09 -0.04 7.32 7.20 1twoA6 LYS 119 H -0.09 0.18 -0.46 -0.55 8.42 7.50 1twoA6 LYS 119 HA -0.51 0.03 0.44 -0.75 4.32 3.52 1twoA6 LYS 119 HB2 -0.09 0.08 0.23 -0.04 1.87 2.05 1twoA6 LYS 119 HB3 -0.11 -0.06 0.04 -0.04 1.79 1.61 1twoA6 LYS 119 HG2 -0.50 -0.10 -0.01 -0.04 1.46 0.82 1twoA6 LYS 119 HG3 -0.13 0.39 0.18 -0.04 1.46 1.85 1twoA6 LYS 119 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 1twoA6 LYS 119 HD3 -0.12 -0.04 0.02 -0.04 1.68 1.50 1twoA6 LYS 119 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1twoA6 LYS 119 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1twoA6 LYS 120 H -0.04 0.72 -0.25 -0.55 8.42 8.30 1twoA6 LYS 120 HA 0.10 -0.02 0.32 -0.75 4.32 3.96 1twoA6 LYS 120 HB2 -0.05 0.18 0.18 -0.04 1.87 2.14 1twoA6 LYS 120 HB3 0.08 -0.05 -0.01 -0.04 1.79 1.77 1twoA6 LYS 120 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 1twoA6 LYS 120 HG3 -0.05 0.01 -0.09 -0.04 1.46 1.29 1twoA6 LYS 120 HD2 -0.25 -0.10 -0.04 -0.04 1.69 1.26 1twoA6 LYS 120 HD3 -0.12 0.07 -0.04 -0.04 1.68 1.55 1twoA6 LYS 120 HE2 -0.22 0.07 0.07 -0.04 2.99 2.87 1twoA6 LYS 120 HE3 -0.08 -0.06 0.03 -0.04 2.99 2.84 1twoA6 GLU 121 H -0.01 0.34 -0.44 -0.55 8.60 7.95 1twoA6 GLU 121 HA -0.07 0.03 0.35 -0.75 4.29 3.85 1twoA6 GLU 121 HB2 0.09 0.19 0.10 -0.04 2.09 2.43 1twoA6 GLU 121 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1twoA6 GLU 121 HG2 0.08 0.23 0.19 -0.04 2.34 2.79 1twoA6 GLU 121 HG3 0.15 -0.12 0.08 -0.04 2.34 2.41 1twoA6 ILE 122 H -0.12 0.37 -0.51 -0.55 8.25 7.45 1twoA6 ILE 122 HA -0.15 0.10 0.53 -0.75 4.18 3.91 1twoA6 ILE 122 HB -0.12 0.07 0.07 -0.04 1.89 1.88 1twoA6 ILE 122 HG12 -0.29 0.11 0.17 -0.04 1.49 1.45 1twoA6 ILE 122 HG13 -0.24 -0.04 0.04 -0.04 1.21 0.93 1twoA6 ILE 122 HG23 -0.11 -0.02 0.04 -0.04 0.93 0.81 1twoA6 ILE 122 HD13 -0.07 -0.00 -0.10 -0.04 0.88 0.67 1twoA6 HIS 123 H -0.02 0.32 -0.14 -0.55 8.41 8.03 1twoA6 HIS 123 HA -0.25 -0.06 0.33 -0.75 4.63 3.90 1twoA6 HIS 123 HB2 0.07 -0.26 0.08 -0.04 3.26 3.11 1twoA6 HIS 123 HB3 -0.03 0.07 0.08 -0.04 3.20 3.28 1twoA6 HIS 123 HD2 -0.02 -0.02 0.09 -0.04 6.97 6.97 1twoA6 HIS 123 HE1 0.09 -0.07 -0.06 -0.04 7.75 7.66 1twoA6 LYS 124 H -0.39 0.20 -1.19 -0.55 8.42 6.48 1twoA6 LYS 124 HA -0.30 0.11 0.65 -0.75 4.32 4.03 1twoA6 LYS 124 HB2 -0.25 0.10 0.11 -0.04 1.87 1.79 1twoA6 LYS 124 HB3 -0.21 -0.00 0.16 -0.04 1.79 1.70 1twoA6 LYS 124 HG2 -0.80 -0.06 -0.09 -0.04 1.46 0.47 1twoA6 LYS 124 HG3 -0.97 0.10 -0.11 -0.04 1.46 0.44 1twoA6 LYS 124 HD2 -0.15 -0.01 0.05 -0.04 1.69 1.54 1twoA6 LYS 124 HD3 -0.16 -0.10 0.01 -0.04 1.68 1.39 1twoA6 LYS 124 HE2 -0.09 -0.12 0.01 -0.04 2.99 2.75 1twoA6 LYS 124 HE3 -0.19 0.28 0.14 -0.04 2.99 3.18 1twoA6 LEU 125 H -0.57 0.36 -0.37 -0.55 8.37 7.24 1twoA6 LEU 125 HA -0.27 0.00 0.41 -0.75 4.35 3.74 1twoA6 LEU 125 HB2 -0.49 -0.09 0.18 -0.04 1.64 1.20 1twoA6 LEU 125 HB3 -0.38 -0.00 0.17 -0.04 1.64 1.38 1twoA6 LEU 125 HG -0.91 0.26 0.08 -0.04 1.64 1.02 1twoA6 LEU 125 HD13 -2.36 0.04 0.02 -0.04 0.93 -1.40 1twoA6 LEU 125 HD23 -1.09 -0.01 0.06 -0.04 0.89 -0.20 1twoA6 ASN 126 H -0.63 0.05 0.10 -0.55 8.53 7.50 1twoA6 ASN 126 HA -0.07 0.27 0.88 -0.75 4.76 5.08 1twoA6 ASN 126 HB2 -0.05 -0.00 0.05 -0.04 2.88 2.84 1twoA6 ASN 126 HB3 0.01 -0.04 0.06 -0.04 2.79 2.79 1twoA6 ASN 126 HD21 0.04 -0.03 0.06 -0.04 7.03 7.06 1twoA6 ASN 126 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 1twoA6 TRP 127 H -0.34 0.00 -0.19 -0.55 7.97 6.89 1twoA6 TRP 127 HA -0.02 0.10 0.67 -0.75 4.62 4.61 1twoA6 TRP 127 HB2 0.03 0.15 -0.01 -0.04 3.23 3.35 1twoA6 TRP 127 HB3 0.01 -0.03 0.08 -0.04 3.23 3.25 1twoA6 TRP 127 HD1 -0.06 0.02 -0.30 -0.04 7.22 6.85 1twoA6 TRP 127 HE1 -0.16 0.01 0.00 -0.04 10.20 10.01 1twoA6 TRP 127 HE3 0.12 0.07 0.09 -0.04 7.59 7.82 1twoA6 TRP 127 HZ2 -0.51 -0.00 0.05 -0.04 7.44 6.95 1twoA6 TRP 127 HZ3 0.11 -0.13 0.12 -0.04 7.13 7.19 1twoA6 TRP 127 HH2 0.06 0.20 0.19 -0.04 7.19 7.60 1twoA6 VAL 128 H 0.18 0.10 0.14 -0.55 8.24 8.12 1twoA6 VAL 128 HA 0.06 0.31 0.79 -0.75 4.13 4.54 1twoA6 VAL 128 HB 0.06 0.05 0.05 -0.04 2.12 2.24 1twoA6 VAL 128 HG13 0.06 -0.04 0.12 -0.04 0.97 1.06 1twoA6 VAL 128 HG23 0.03 0.01 -0.05 -0.04 0.95 0.91 1twoA6 PRO 129 HA 0.22 0.07 0.45 -0.51 4.44 4.67 1twoA6 PRO 129 HB2 0.09 0.04 0.14 -0.04 2.28 2.51 1twoA6 PRO 129 HB3 0.11 0.03 0.04 -0.04 2.02 2.17 1twoA6 PRO 129 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1twoA6 PRO 129 HG3 -0.13 0.07 0.07 -0.04 2.03 2.00 1twoA6 PRO 129 HD2 0.01 0.06 0.11 -0.04 3.68 3.83 1twoA6 PRO 129 HD3 -0.01 0.45 0.28 -0.04 3.65 4.33 1twoA6 ASN 130 H 0.08 0.64 -0.45 -0.55 8.53 8.26 1twoA6 ASN 130 HA 0.04 0.04 0.19 -0.75 4.76 4.28 1twoA6 ASN 130 HB2 0.05 0.04 0.09 -0.04 2.88 3.01 1twoA6 ASN 130 HB3 0.04 -0.02 -0.03 -0.04 2.79 2.74 1twoA6 ASN 130 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.92 1twoA6 ASN 130 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1twoA6 MET 131 H 0.08 -0.02 -0.78 -0.55 8.47 7.21 1twoA6 MET 131 HA 0.04 0.12 0.72 -0.75 4.52 4.64 1twoA6 MET 131 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.12 1twoA6 MET 131 HB3 0.06 -0.01 0.10 -0.04 2.03 2.14 1twoA6 MET 131 HG2 0.03 -0.05 -0.14 -0.04 2.63 2.44 1twoA6 MET 131 HG3 0.03 0.02 -0.15 -0.04 2.56 2.42 1twoA6 MET 131 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 1twoA6 ASP 132 H 0.03 0.30 0.10 -0.55 8.40 8.28 1twoA6 ASP 132 HA 0.04 0.07 0.94 -0.75 4.63 4.93 1twoA6 ASP 132 HB2 0.02 0.08 -0.14 -0.04 2.71 2.63 1twoA6 ASP 132 HB3 0.03 0.13 -0.14 -0.04 2.70 2.68 1twoA6 LEU 133 H 0.02 0.05 0.03 -0.55 8.37 7.93 1twoA6 LEU 133 HA 0.02 -0.03 0.37 -0.75 4.35 3.95 1twoA6 LEU 133 HB2 0.01 -0.12 0.14 -0.04 1.64 1.63 1twoA6 LEU 133 HB3 0.01 -0.05 0.18 -0.04 1.64 1.74 1twoA6 LEU 133 HG 0.00 0.30 0.14 -0.04 1.64 2.05 1twoA6 LEU 133 HD13 0.01 -0.06 -0.28 -0.04 0.93 0.55 1twoA6 LEU 133 HD23 0.01 -0.05 -0.16 -0.04 0.89 0.65 1twoA6 VAL 134 H 0.02 0.08 0.22 -0.55 8.24 8.00 1twoA6 VAL 134 HA 0.01 0.28 0.95 -0.75 4.13 4.61 1twoA6 VAL 134 HB 0.01 -0.01 0.19 -0.04 2.12 2.27 1twoA6 VAL 134 HG13 0.01 0.06 0.04 -0.04 0.97 1.05 1twoA6 VAL 134 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 1twoA6 ILE 135 H 0.01 -0.05 0.03 -0.55 8.25 7.70 1twoA6 ILE 135 HA 0.01 0.26 0.78 -0.75 4.18 4.48 1twoA6 ILE 135 HB 0.01 0.06 0.03 -0.04 1.89 1.96 1twoA6 ILE 135 HG12 0.01 -0.15 0.05 -0.04 1.49 1.36 1twoA6 ILE 135 HG13 0.02 0.08 -0.01 -0.04 1.21 1.26 1twoA6 ILE 135 HG23 0.01 0.01 -0.02 -0.04 0.93 0.90 1twoA6 ILE 135 HD13 0.02 -0.02 0.06 -0.04 0.88 0.89 1twoA6 GLY 136 H 0.01 -0.00 -0.24 -0.55 8.43 7.65 1twoA6 GLY 136 HA2 0.01 0.07 0.16 -0.51 4.01 3.74 1twoA6 GLY 136 HA3 0.01 0.17 0.51 -0.51 4.01 4.19 1twoA6 GLU 137 H 0.01 -0.09 -0.06 -0.55 8.60 7.92 1twoA6 GLU 137 HA 0.01 0.26 0.88 -0.75 4.29 4.68 1twoA6 GLU 137 HB2 0.01 -0.03 -0.10 -0.04 2.09 1.93 1twoA6 GLU 137 HB3 0.02 -0.07 -0.06 -0.04 1.99 1.83 1twoA6 GLU 137 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1twoA6 GLU 137 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 1twoA6 VAL 138 H 0.01 0.20 0.12 -0.55 8.24 8.02 1twoA6 VAL 138 HA -0.00 0.01 0.43 -0.75 4.13 3.82 1twoA6 VAL 138 HB -0.00 0.10 0.02 -0.04 2.12 2.20 1twoA6 VAL 138 HG13 0.01 -0.01 0.07 -0.04 0.97 1.00 1twoA6 VAL 138 HG23 0.01 -0.01 0.17 -0.04 0.95 1.07 1twoA6 LEU 139 H -0.02 0.23 0.12 -0.55 8.37 8.15 1twoA6 LEU 139 HA -0.10 0.06 0.40 -0.75 4.35 3.95 1twoA6 LEU 139 HB2 -0.03 0.21 0.14 -0.04 1.64 1.92 1twoA6 LEU 139 HB3 -0.02 -0.06 -0.24 -0.04 1.64 1.28 1twoA6 LEU 139 HG -0.07 -0.03 -0.11 -0.04 1.64 1.39 1twoA6 LEU 139 HD13 -0.47 -0.01 -0.04 -0.04 0.93 0.37 1twoA6 LEU 139 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 1twoA6 ALA 140 H -0.02 0.10 0.16 -0.55 8.40 8.10 1twoA6 ALA 140 HA -0.01 0.19 0.59 -0.75 4.34 4.36 1twoA6 ALA 140 HB3 0.02 0.05 0.15 -0.04 1.41 1.59 1twoA6 GLU 141 H 0.03 0.20 0.13 -0.55 8.60 8.43 1twoA6 GLU 141 HA -0.00 0.06 0.49 -0.75 4.29 4.08 1twoA6 GLU 141 HB2 -0.00 0.03 0.16 -0.04 2.09 2.23 1twoA6 GLU 141 HB3 -0.00 0.06 0.21 -0.04 1.99 2.22 1twoA6 GLU 141 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.27 1twoA6 GLU 141 HG3 -0.02 0.00 0.02 -0.04 2.34 2.31 1twoA6 VAL 142 H 0.00 0.30 0.16 -0.55 8.24 8.16 1twoA6 VAL 142 HA 0.01 0.14 0.08 -0.75 4.13 3.60 1twoA6 VAL 142 HB 0.00 0.03 0.04 -0.04 2.12 2.15 1twoA6 VAL 142 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 1twoA6 VAL 142 HG23 0.01 0.03 -0.01 -0.04 0.95 0.93