============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 10 0.840 -22.324 -19.078 -8.538 -99.200 -91.000 TYR 22 0.840 3.477 -10.113 -0.733 -99.200 -91.000 PHE 38 1.000 -0.229 -1.256 -3.027 -99.200 -91.000 HIS 44 0.900 -8.528 -15.213 -5.736 -99.200 -91.000 HIS 50 0.900 -14.860 -2.961 -8.069 -99.200 -91.000 HIS 51 0.900 -11.587 0.159 -4.115 -99.200 -91.000 TYR 52 0.840 -4.863 -3.582 -4.265 -99.200 -91.000 TRP 64 1.040 -6.686 7.755 10.469 -99.200 -91.000 TRP6 64 1.020 -4.720 6.678 9.734 -99.200 -91.000 HIS 70 0.900 -9.255 6.758 -12.417 -99.200 -91.000 TYR 87 0.840 2.785 13.738 6.181 -99.200 -91.000 TYR 102 0.840 -7.605 -1.011 6.247 -99.200 -91.000 PHE 108 1.000 4.192 8.796 3.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2docA4 GLY 1 HA2 0.01 -0.06 0.21 -0.51 4.01 3.65 2docA4 GLY 1 HA3 0.01 -0.10 0.10 -0.51 4.01 3.51 2docA4 SER 2 H 0.00 0.04 0.12 -0.55 8.46 8.07 2docA4 SER 2 HA 0.00 0.21 0.60 -0.75 4.49 4.55 2docA4 SER 2 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 2docA4 SER 2 HB3 0.00 -0.09 0.14 -0.04 3.93 3.94 2docA4 SER 3 H 0.00 -0.04 0.11 -0.55 8.46 7.99 2docA4 SER 3 HA 0.00 0.29 0.85 -0.75 4.49 4.88 2docA4 SER 3 HB2 0.00 0.05 0.04 -0.04 3.95 4.01 2docA4 SER 3 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2docA4 GLY 4 H 0.00 -0.17 -0.11 -0.55 8.43 7.61 2docA4 GLY 4 HA2 0.00 0.06 0.18 -0.51 4.01 3.74 2docA4 GLY 4 HA3 0.00 0.25 0.73 -0.51 4.01 4.47 2docA4 SER 5 H 0.01 -0.03 0.05 -0.55 8.46 7.94 2docA4 SER 5 HA 0.00 0.23 0.84 -0.75 4.49 4.81 2docA4 SER 5 HB2 0.01 -0.05 0.19 -0.04 3.95 4.05 2docA4 SER 5 HB3 0.00 0.08 0.01 -0.04 3.93 3.99 2docA4 SER 6 H 0.01 0.28 0.07 -0.55 8.46 8.28 2docA4 SER 6 HA 0.02 0.10 0.74 -0.75 4.49 4.60 2docA4 SER 6 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 2docA4 SER 6 HB3 0.02 -0.01 0.00 -0.04 3.93 3.90 2docA4 GLY 7 H 0.05 0.12 0.02 -0.55 8.43 8.07 2docA4 GLY 7 HA2 0.09 0.02 0.37 -0.51 4.01 3.99 2docA4 GLY 7 HA3 0.05 0.14 0.55 -0.51 4.01 4.24 2docA4 GLN 8 H 0.15 0.28 0.17 -0.55 8.47 8.52 2docA4 GLN 8 HA 0.14 0.14 0.68 -0.75 4.36 4.58 2docA4 GLN 8 HB2 0.02 0.03 -0.02 -0.04 2.15 2.13 2docA4 GLN 8 HB3 -0.05 -0.09 0.17 -0.04 2.02 2.00 2docA4 GLN 8 HG2 0.10 0.13 0.10 -0.04 2.40 2.69 2docA4 GLN 8 HG3 0.07 -0.11 -0.43 -0.04 2.39 1.87 2docA4 GLN 8 HE21 0.04 0.05 0.00 -0.04 6.97 7.01 2docA4 GLN 8 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2docA4 GLU 9 H -0.28 0.21 0.13 -0.55 8.60 8.12 2docA4 GLU 9 HA -0.24 -0.03 0.26 -0.75 4.29 3.53 2docA4 GLU 9 HB2 -0.07 0.05 0.15 -0.04 2.09 2.18 2docA4 GLU 9 HB3 -0.08 0.02 0.01 -0.04 1.99 1.90 2docA4 GLU 9 HG2 -0.02 -0.12 -0.76 -0.04 2.34 1.40 2docA4 GLU 9 HG3 -0.01 0.10 -0.09 -0.04 2.34 2.29 2docA4 TYR 10 H -0.80 -0.10 -0.91 -0.55 8.29 5.93 2docA4 TYR 10 HA 0.00 0.20 0.47 -0.75 4.56 4.47 2docA4 TYR 10 HB2 0.00 0.06 -0.07 -0.04 3.06 3.01 2docA4 TYR 10 HB3 -0.00 0.08 0.01 -0.04 2.98 3.03 2docA4 TYR 10 HD2 -0.00 0.06 -0.18 -0.04 7.15 6.99 2docA4 TYR 10 HE2 -0.01 0.20 -0.01 -0.04 6.85 7.00 2docA4 ILE 11 H -0.22 -0.09 0.00 -0.55 8.25 7.39 2docA4 ILE 11 HA 0.05 0.33 0.88 -0.75 4.18 4.69 2docA4 ILE 11 HB 0.21 -0.04 0.00 -0.04 1.89 2.02 2docA4 ILE 11 HG12 0.11 0.09 -0.08 -0.04 1.49 1.56 2docA4 ILE 11 HG13 0.25 -0.10 -0.48 -0.04 1.21 0.83 2docA4 ILE 11 HG23 0.07 0.02 -0.13 -0.04 0.93 0.85 2docA4 ILE 11 HD13 0.12 0.01 -0.06 -0.04 0.88 0.91 2docA4 LEU 12 H -0.28 -0.04 0.06 -0.55 8.37 7.56 2docA4 LEU 12 HA -0.06 0.13 0.31 -0.75 4.35 3.97 2docA4 LEU 12 HB2 -0.29 -0.12 0.06 -0.04 1.64 1.25 2docA4 LEU 12 HB3 -0.12 0.11 0.05 -0.04 1.64 1.65 2docA4 LEU 12 HG -0.05 0.04 0.03 -0.04 1.64 1.62 2docA4 LEU 12 HD13 -0.27 -0.03 0.06 -0.04 0.93 0.65 2docA4 LEU 12 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 2docA4 ALA 13 H -0.13 -0.09 -0.89 -0.55 8.40 6.74 2docA4 ALA 13 HA -0.06 0.16 0.59 -0.75 4.34 4.28 2docA4 ALA 13 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.30 2docA4 LEU 14 H -0.03 0.10 -0.31 -0.55 8.37 7.59 2docA4 LEU 14 HA -0.01 0.18 0.72 -0.75 4.35 4.49 2docA4 LEU 14 HB2 0.01 -0.01 0.12 -0.04 1.64 1.73 2docA4 LEU 14 HB3 0.01 -0.02 0.18 -0.04 1.64 1.76 2docA4 LEU 14 HG -0.00 -0.07 -0.11 -0.04 1.64 1.42 2docA4 LEU 14 HD13 0.02 0.06 0.09 -0.04 0.93 1.06 2docA4 LEU 14 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2docA4 ALA 15 H -0.02 0.08 -0.75 -0.55 8.40 7.16 2docA4 ALA 15 HA 0.02 0.07 0.55 -0.75 4.34 4.22 2docA4 ALA 15 HB3 0.00 0.01 -0.01 -0.04 1.41 1.36 2docA4 ASP 16 H 0.01 0.24 0.07 -0.55 8.40 8.18 2docA4 ASP 16 HA -0.01 0.07 0.62 -0.75 4.63 4.56 2docA4 ASP 16 HB2 -0.01 0.07 -0.05 -0.04 2.71 2.68 2docA4 ASP 16 HB3 -0.01 0.09 -0.06 -0.04 2.70 2.69 2docA4 VAL 17 H -0.01 0.09 0.06 -0.55 8.24 7.83 2docA4 VAL 17 HA -0.02 -0.05 0.32 -0.75 4.13 3.63 2docA4 VAL 17 HB -0.04 0.07 -0.01 -0.04 2.12 2.11 2docA4 VAL 17 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.76 2docA4 VAL 17 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.81 2docA4 PRO 18 HA -0.01 0.04 0.22 -0.51 4.44 4.19 2docA4 PRO 18 HB2 -0.04 0.11 0.07 -0.04 2.28 2.38 2docA4 PRO 18 HB3 -0.01 0.19 0.23 -0.04 2.02 2.39 2docA4 PRO 18 HG2 -0.10 0.06 -0.02 -0.04 2.03 1.93 2docA4 PRO 18 HG3 -0.10 -0.06 -0.16 -0.04 2.03 1.67 2docA4 PRO 18 HD2 -0.05 -0.01 0.18 -0.04 3.68 3.75 2docA4 PRO 18 HD3 -0.03 0.08 0.17 -0.04 3.65 3.82 2docA4 SER 19 H -0.00 0.21 0.08 -0.55 8.46 8.20 2docA4 SER 19 HA -0.00 0.09 0.63 -0.75 4.49 4.45 2docA4 SER 19 HB2 0.03 -0.06 0.09 -0.04 3.95 3.97 2docA4 SER 19 HB3 0.04 0.05 0.09 -0.04 3.93 4.06 2docA4 SER 20 H 0.02 0.04 0.13 -0.55 8.46 8.10 2docA4 SER 20 HA -0.02 0.18 0.44 -0.75 4.49 4.33 2docA4 SER 20 HB2 0.03 0.06 -0.18 -0.04 3.95 3.82 2docA4 SER 20 HB3 0.01 0.02 -0.40 -0.04 3.93 3.51 2docA4 PRO 21 HA -0.02 0.08 0.37 -0.51 4.44 4.37 2docA4 PRO 21 HB2 -0.09 -0.00 -0.08 -0.04 2.28 2.06 2docA4 PRO 21 HB3 0.03 0.04 -0.01 -0.04 2.02 2.04 2docA4 PRO 21 HG2 -0.16 -0.03 -0.06 -0.04 2.03 1.74 2docA4 PRO 21 HG3 -0.20 -0.00 -0.27 -0.04 2.03 1.52 2docA4 PRO 21 HD2 -0.06 0.11 0.23 -0.04 3.68 3.92 2docA4 PRO 21 HD3 -0.03 0.13 0.15 -0.04 3.65 3.86 2docA4 TYR 22 H -0.35 0.51 0.22 -0.55 8.29 8.12 2docA4 TYR 22 HA 0.04 0.12 0.82 -0.75 4.56 4.79 2docA4 TYR 22 HB2 0.03 -0.07 0.12 -0.04 3.06 3.11 2docA4 TYR 22 HB3 0.03 0.10 -0.11 -0.04 2.98 2.96 2docA4 TYR 22 HD2 0.04 0.01 -0.20 -0.04 7.15 6.96 2docA4 TYR 22 HE2 0.03 -0.11 0.01 -0.04 6.85 6.73 2docA4 GLY 23 H 0.22 0.19 0.17 -0.55 8.43 8.46 2docA4 GLY 23 HA2 0.15 0.05 0.31 -0.51 4.01 4.01 2docA4 GLY 23 HA3 0.16 0.12 0.62 -0.51 4.01 4.40 2docA4 VAL 24 H 0.11 -0.02 -0.23 -0.55 8.24 7.55 2docA4 VAL 24 HA 0.17 0.16 0.32 -0.75 4.13 4.03 2docA4 VAL 24 HB 0.07 0.02 0.08 -0.04 2.12 2.25 2docA4 VAL 24 HG13 0.08 0.00 -0.27 -0.04 0.97 0.74 2docA4 VAL 24 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 2docA4 LYS 25 H 0.09 0.83 0.44 -0.55 8.42 9.23 2docA4 LYS 25 HA 0.07 0.08 0.76 -0.75 4.32 4.48 2docA4 LYS 25 HB2 0.04 -0.01 -0.06 -0.04 1.87 1.80 2docA4 LYS 25 HB3 0.06 0.02 -0.17 -0.04 1.79 1.66 2docA4 LYS 25 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 2docA4 LYS 25 HG3 0.05 0.33 0.25 -0.04 1.46 2.05 2docA4 LYS 25 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2docA4 LYS 25 HD3 0.02 -0.07 -0.42 -0.04 1.68 1.16 2docA4 LYS 25 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 2docA4 LYS 25 HE3 0.02 0.03 -0.11 -0.04 2.99 2.89 2docA4 ILE 26 H 0.05 0.17 0.07 -0.55 8.25 8.00 2docA4 ILE 26 HA -0.02 0.20 0.77 -0.75 4.18 4.37 2docA4 ILE 26 HB 0.01 0.01 0.11 -0.04 1.89 1.97 2docA4 ILE 26 HG12 0.09 -0.01 -0.01 -0.04 1.49 1.52 2docA4 ILE 26 HG13 0.00 -0.01 -0.11 -0.04 1.21 1.06 2docA4 ILE 26 HG23 -0.14 -0.04 -0.30 -0.04 0.93 0.40 2docA4 ILE 26 HD13 -0.05 0.03 -0.31 -0.04 0.88 0.52 2docA4 ILE 27 H -0.02 0.20 0.30 -0.55 8.25 8.18 2docA4 ILE 27 HA -0.01 0.11 0.49 -0.75 4.18 4.02 2docA4 ILE 27 HB -0.02 -0.00 0.01 -0.04 1.89 1.84 2docA4 ILE 27 HG12 -0.04 0.03 0.10 -0.04 1.49 1.54 2docA4 ILE 27 HG13 -0.04 -0.02 0.00 -0.04 1.21 1.12 2docA4 ILE 27 HG23 -0.02 0.03 0.02 -0.04 0.93 0.92 2docA4 ILE 27 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 2docA4 GLU 28 H -0.04 0.15 0.01 -0.55 8.60 8.17 2docA4 GLU 28 HA -0.03 0.25 0.93 -0.75 4.29 4.69 2docA4 GLU 28 HB2 -0.05 -0.09 0.15 -0.04 2.09 2.06 2docA4 GLU 28 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.91 2docA4 GLU 28 HG2 -0.03 0.14 -0.19 -0.04 2.34 2.22 2docA4 GLU 28 HG3 -0.03 -0.05 -0.12 -0.04 2.34 2.10 2docA4 LEU 29 H -0.03 0.30 0.02 -0.55 8.37 8.11 2docA4 LEU 29 HA -0.10 0.03 0.93 -0.75 4.35 4.45 2docA4 LEU 29 HB2 -0.03 0.01 -0.07 -0.04 1.64 1.52 2docA4 LEU 29 HB3 -0.00 0.02 0.09 -0.04 1.64 1.70 2docA4 LEU 29 HG 0.01 0.09 -0.13 -0.04 1.64 1.57 2docA4 LEU 29 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.66 2docA4 LEU 29 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 2docA4 SER 30 H -0.07 0.49 0.27 -0.55 8.46 8.60 2docA4 SER 30 HA -0.01 0.24 0.93 -0.75 4.49 4.89 2docA4 SER 30 HB2 -0.04 -0.07 0.14 -0.04 3.95 3.93 2docA4 SER 30 HB3 -0.02 -0.13 0.21 -0.04 3.93 3.95 2docA4 GLN 31 H -0.00 0.13 0.20 -0.55 8.47 8.25 2docA4 GLN 31 HA 0.03 0.08 0.73 -0.75 4.36 4.44 2docA4 GLN 31 HB2 0.02 -0.02 0.12 -0.04 2.15 2.23 2docA4 GLN 31 HB3 0.02 0.10 0.00 -0.04 2.02 2.10 2docA4 GLN 31 HG2 0.00 -0.11 0.09 -0.04 2.40 2.35 2docA4 GLN 31 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 2docA4 GLN 31 HE21 0.01 0.04 -0.14 -0.04 6.97 6.84 2docA4 GLN 31 HE22 0.00 0.05 -0.02 -0.04 7.69 7.69 2docA4 THR 32 H -0.01 -0.19 0.00 -0.55 8.28 7.53 2docA4 THR 32 HA -0.01 0.52 0.81 -0.75 4.39 4.96 2docA4 THR 32 HB -0.01 -0.10 0.07 -0.04 4.32 4.24 2docA4 THR 32 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 2docA4 THR 33 H -0.04 -0.21 0.05 -0.55 8.28 7.53 2docA4 THR 33 HA -0.09 0.39 0.86 -0.75 4.39 4.81 2docA4 THR 33 HB -0.07 0.01 0.06 -0.04 4.32 4.28 2docA4 THR 33 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.08 2docA4 ALA 34 H -0.15 0.39 0.16 -0.55 8.40 8.26 2docA4 ALA 34 HA -0.22 0.07 0.77 -0.75 4.34 4.20 2docA4 ALA 34 HB3 -0.72 0.04 -0.16 -0.04 1.41 0.53 2docA4 LYS 35 H -0.14 0.79 0.25 -0.55 8.42 8.77 2docA4 LYS 35 HA -0.08 0.17 0.78 -0.75 4.32 4.43 2docA4 LYS 35 HB2 -0.07 0.02 0.08 -0.04 1.87 1.86 2docA4 LYS 35 HB3 -0.06 -0.23 0.23 -0.04 1.79 1.68 2docA4 LYS 35 HG2 -0.05 -0.01 -0.30 -0.04 1.46 1.05 2docA4 LYS 35 HG3 -0.05 -0.01 -0.24 -0.04 1.46 1.12 2docA4 LYS 35 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.53 2docA4 LYS 35 HD3 -0.05 0.02 -0.11 -0.04 1.68 1.50 2docA4 LYS 35 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.79 2docA4 LYS 35 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.84 2docA4 VAL 36 H -0.03 0.61 0.23 -0.55 8.24 8.50 2docA4 VAL 36 HA 0.01 0.10 0.76 -0.75 4.13 4.24 2docA4 VAL 36 HB 0.01 0.00 -0.13 -0.04 2.12 1.96 2docA4 VAL 36 HG13 0.15 0.04 0.08 -0.04 0.97 1.19 2docA4 VAL 36 HG23 0.16 0.01 -0.29 -0.04 0.95 0.79 2docA4 SER 37 H 0.02 0.50 0.23 -0.55 8.46 8.66 2docA4 SER 37 HA -0.18 0.19 1.03 -0.75 4.49 4.79 2docA4 SER 37 HB2 -0.07 -0.12 0.01 -0.04 3.95 3.72 2docA4 SER 37 HB3 -0.03 0.10 0.22 -0.04 3.93 4.17 2docA4 PHE 38 H -0.66 0.53 0.25 -0.55 8.34 7.91 2docA4 PHE 38 HA -0.07 0.25 0.55 -0.75 4.62 4.61 2docA4 PHE 38 HB2 -0.13 0.03 -0.11 -0.04 3.15 2.89 2docA4 PHE 38 HB3 -0.06 -0.10 -0.26 -0.04 3.06 2.60 2docA4 PHE 38 HD2 -0.19 -0.06 -0.39 -0.04 7.28 6.61 2docA4 PHE 38 HE2 -0.69 -0.02 -0.16 -0.04 7.38 6.47 2docA4 PHE 38 HZ -0.35 -0.00 -0.18 -0.04 7.32 6.75 2docA4 ASN 39 H -0.01 0.50 0.19 -0.55 8.53 8.66 2docA4 ASN 39 HA -0.17 0.09 0.98 -0.75 4.76 4.91 2docA4 ASN 39 HB2 -0.42 0.07 0.13 -0.04 2.88 2.62 2docA4 ASN 39 HB3 -0.18 0.02 0.04 -0.04 2.79 2.63 2docA4 ASN 39 HD21 0.07 0.01 0.02 -0.04 7.03 7.10 2docA4 ASN 39 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.70 2docA4 LYS 40 H -0.11 0.08 0.12 -0.55 8.42 7.95 2docA4 LYS 40 HA 0.10 0.07 0.33 -0.75 4.32 4.06 2docA4 LYS 40 HB2 0.03 -0.04 -0.02 -0.04 1.87 1.80 2docA4 LYS 40 HB3 0.16 0.08 0.06 -0.04 1.79 2.05 2docA4 LYS 40 HG2 -0.01 0.04 0.05 -0.04 1.46 1.49 2docA4 LYS 40 HG3 -0.02 -0.07 0.08 -0.04 1.46 1.40 2docA4 LYS 40 HD2 0.25 0.04 0.01 -0.04 1.69 1.95 2docA4 LYS 40 HD3 0.09 0.04 -0.01 -0.04 1.68 1.76 2docA4 LYS 40 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 2docA4 LYS 40 HE3 0.09 0.03 -0.03 -0.04 2.99 3.05 2docA4 PRO 41 HA 0.06 0.04 0.45 -0.51 4.44 4.47 2docA4 PRO 41 HB2 0.07 -0.08 0.03 -0.04 2.28 2.26 2docA4 PRO 41 HB3 0.07 0.15 -0.25 -0.04 2.02 1.95 2docA4 PRO 41 HG2 0.09 0.06 0.12 -0.04 2.03 2.26 2docA4 PRO 41 HG3 0.08 0.13 0.10 -0.04 2.03 2.29 2docA4 PRO 41 HD2 0.23 0.05 0.19 -0.04 3.68 4.10 2docA4 PRO 41 HD3 0.23 0.12 0.15 -0.04 3.65 4.10 2docA4 ASP 42 H 0.27 0.15 0.15 -0.55 8.40 8.43 2docA4 ASP 42 HA 0.12 0.09 0.33 -0.75 4.63 4.42 2docA4 ASP 42 HB2 0.12 -0.02 0.12 -0.04 2.71 2.89 2docA4 ASP 42 HB3 0.06 -0.01 0.02 -0.04 2.70 2.73 2docA4 SER 43 H 0.05 0.04 -0.47 -0.55 8.46 7.53 2docA4 SER 43 HA -0.13 0.16 0.93 -0.75 4.49 4.69 2docA4 SER 43 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 2docA4 SER 43 HB3 -0.10 -0.00 -0.04 -0.04 3.93 3.74 2docA4 HIS 44 H -0.59 0.03 0.14 -0.55 8.41 7.45 2docA4 HIS 44 HA 0.00 0.22 0.91 -0.75 4.63 5.00 2docA4 HIS 44 HB2 0.00 0.16 -0.08 -0.04 3.26 3.31 2docA4 HIS 44 HB3 0.02 0.05 -0.04 -0.04 3.20 3.19 2docA4 HIS 44 HD2 0.02 0.08 -0.03 -0.04 6.97 7.00 2docA4 HIS 44 HE1 0.01 0.02 0.08 -0.04 7.75 7.82 2docA4 GLY 45 H -0.41 -0.11 0.12 -0.55 8.43 7.48 2docA4 GLY 45 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 2docA4 GLY 45 HA3 0.05 0.52 0.84 -0.51 4.01 4.90 2docA4 GLY 46 H 0.30 0.00 0.07 -0.55 8.43 8.26 2docA4 GLY 46 HA2 0.23 0.02 0.36 -0.51 4.01 4.11 2docA4 GLY 46 HA3 0.11 0.10 0.42 -0.51 4.01 4.13 2docA4 VAL 47 H 0.08 0.69 -0.13 -0.55 8.24 8.33 2docA4 VAL 47 HA -0.04 0.15 0.63 -0.75 4.13 4.12 2docA4 VAL 47 HB -0.03 0.06 0.02 -0.04 2.12 2.14 2docA4 VAL 47 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 2docA4 VAL 47 HG23 0.00 -0.05 -0.03 -0.04 0.95 0.84 2docA4 PRO 48 HA -0.10 0.01 0.39 -0.51 4.44 4.23 2docA4 PRO 48 HB2 -0.01 0.14 -0.04 -0.04 2.28 2.33 2docA4 PRO 48 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 2docA4 PRO 48 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 2docA4 PRO 48 HG3 -0.03 0.03 0.07 -0.04 2.03 2.07 2docA4 PRO 48 HD2 -0.04 0.02 0.20 -0.04 3.68 3.83 2docA4 PRO 48 HD3 -0.08 0.18 0.19 -0.04 3.65 3.91 2docA4 ILE 49 H 0.00 0.08 0.15 -0.55 8.25 7.93 2docA4 ILE 49 HA -0.04 -0.03 0.39 -0.75 4.18 3.74 2docA4 ILE 49 HB -0.05 -0.04 0.10 -0.04 1.89 1.86 2docA4 ILE 49 HG12 -0.09 0.02 0.05 -0.04 1.49 1.43 2docA4 ILE 49 HG13 0.02 -0.07 0.16 -0.04 1.21 1.29 2docA4 ILE 49 HG23 -0.47 -0.02 -0.08 -0.04 0.93 0.32 2docA4 ILE 49 HD13 0.00 0.02 0.07 -0.04 0.88 0.93 2docA4 HIS 50 H 0.05 0.29 0.56 -0.55 8.41 8.77 2docA4 HIS 50 HA 0.02 0.05 0.57 -0.75 4.63 4.52 2docA4 HIS 50 HB2 0.03 -0.11 0.11 -0.04 3.26 3.25 2docA4 HIS 50 HB3 0.20 -0.02 0.05 -0.04 3.20 3.39 2docA4 HIS 50 HD2 0.02 0.02 0.05 -0.04 6.97 7.00 2docA4 HIS 50 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 2docA4 HIS 51 H -0.02 0.34 0.23 -0.55 8.41 8.42 2docA4 HIS 51 HA -0.02 0.21 0.55 -0.75 4.63 4.61 2docA4 HIS 51 HB2 -0.01 0.03 0.16 -0.04 3.26 3.40 2docA4 HIS 51 HB3 -0.17 0.08 -0.24 -0.04 3.20 2.83 2docA4 HIS 51 HD2 0.03 -0.08 -0.12 -0.04 6.97 6.75 2docA4 HIS 51 HE1 -0.00 -0.04 -0.18 -0.04 7.75 7.49 2docA4 TYR 52 H 0.23 0.22 0.18 -0.55 8.29 8.37 2docA4 TYR 52 HA -0.21 0.18 1.11 -0.75 4.56 4.89 2docA4 TYR 52 HB2 0.13 -0.05 0.05 -0.04 3.06 3.16 2docA4 TYR 52 HB3 -0.01 0.02 -0.02 -0.04 2.98 2.94 2docA4 TYR 52 HD2 -0.02 0.07 -0.13 -0.04 7.15 7.04 2docA4 TYR 52 HE2 0.04 0.03 -0.05 -0.04 6.85 6.82 2docA4 GLN 53 H -0.14 0.38 0.12 -0.55 8.47 8.28 2docA4 GLN 53 HA 0.08 0.12 0.86 -0.75 4.36 4.67 2docA4 GLN 53 HB2 -0.09 -0.01 -0.11 -0.04 2.15 1.91 2docA4 GLN 53 HB3 -0.11 -0.00 -0.01 -0.04 2.02 1.86 2docA4 GLN 53 HG2 0.10 -0.02 -0.07 -0.04 2.40 2.37 2docA4 GLN 53 HG3 0.08 -0.00 -0.11 -0.04 2.39 2.31 2docA4 GLN 53 HE21 0.29 -0.00 -0.21 -0.04 6.97 7.00 2docA4 GLN 53 HE22 0.20 0.00 -0.16 -0.04 7.69 7.70 2docA4 VAL 54 H 0.10 0.25 0.11 -0.55 8.24 8.14 2docA4 VAL 54 HA 0.08 0.39 1.09 -0.75 4.13 4.93 2docA4 VAL 54 HB 0.11 0.23 0.16 -0.04 2.12 2.57 2docA4 VAL 54 HG13 0.12 -0.03 -0.21 -0.04 0.97 0.82 2docA4 VAL 54 HG23 0.06 0.01 -0.23 -0.04 0.95 0.76 2docA4 ASP 55 H 0.17 0.39 0.26 -0.55 8.40 8.67 2docA4 ASP 55 HA 0.25 0.43 1.11 -0.75 4.63 5.66 2docA4 ASP 55 HB2 0.10 -0.03 -0.14 -0.04 2.71 2.60 2docA4 ASP 55 HB3 0.04 -0.03 0.08 -0.04 2.70 2.76 2docA4 VAL 56 H 0.28 0.64 0.32 -0.55 8.24 8.93 2docA4 VAL 56 HA 0.27 0.51 1.08 -0.75 4.13 5.24 2docA4 VAL 56 HB 0.25 -0.06 -0.16 -0.04 2.12 2.11 2docA4 VAL 56 HG13 0.14 0.00 -0.05 -0.04 0.97 1.02 2docA4 VAL 56 HG23 0.23 -0.00 -0.25 -0.04 0.95 0.89 2docA4 LYS 57 H -0.10 0.36 0.19 -0.55 8.42 8.31 2docA4 LYS 57 HA -0.11 0.04 0.51 -0.75 4.32 4.00 2docA4 LYS 57 HB2 -0.51 0.12 0.14 -0.04 1.87 1.58 2docA4 LYS 57 HB3 -1.58 -0.01 -0.27 -0.04 1.79 -0.11 2docA4 LYS 57 HG2 -0.55 0.25 -0.45 -0.04 1.46 0.66 2docA4 LYS 57 HG3 -0.38 -0.09 -0.05 -0.04 1.46 0.91 2docA4 LYS 57 HD2 -0.50 -0.29 -1.01 -0.04 1.69 -0.16 2docA4 LYS 57 HD3 -1.29 -0.06 -0.95 -0.04 1.68 -0.66 2docA4 LYS 57 HE2 -0.74 -0.02 -0.24 -0.04 2.99 1.95 2docA4 LYS 57 HE3 -2.09 -0.10 -0.29 -0.04 2.99 0.47 2docA4 GLU 58 H -0.17 0.13 0.17 -0.55 8.60 8.18 2docA4 GLU 58 HA -0.50 0.26 0.69 -0.75 4.29 3.99 2docA4 GLU 58 HB2 -0.20 -0.01 0.26 -0.04 2.09 2.10 2docA4 GLU 58 HB3 -0.28 -0.18 0.15 -0.04 1.99 1.63 2docA4 GLU 58 HG2 -0.64 0.06 0.13 -0.04 2.34 1.85 2docA4 GLU 58 HG3 -0.68 0.02 0.07 -0.04 2.34 1.72 2docA4 VAL 59 H -0.33 0.35 0.24 -0.55 8.24 7.96 2docA4 VAL 59 HA -0.19 0.11 0.32 -0.75 4.13 3.63 2docA4 VAL 59 HB -0.15 -0.01 0.05 -0.04 2.12 1.96 2docA4 VAL 59 HG13 -0.17 -0.04 0.02 -0.04 0.97 0.74 2docA4 VAL 59 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.81 2docA4 ALA 60 H -0.21 -0.15 -0.58 -0.55 8.40 6.91 2docA4 ALA 60 HA -0.10 0.19 0.77 -0.75 4.34 4.44 2docA4 ALA 60 HB3 -0.11 -0.02 0.01 -0.04 1.41 1.25 2docA4 SER 61 H -0.19 -0.17 -0.06 -0.55 8.46 7.50 2docA4 SER 61 HA -0.11 0.03 0.40 -0.75 4.49 4.06 2docA4 SER 61 HB2 -0.13 -0.03 0.19 -0.04 3.95 3.94 2docA4 SER 61 HB3 -0.22 0.03 0.15 -0.04 3.93 3.85 2docA4 GLU 62 H -0.10 -0.06 0.21 -0.55 8.60 8.10 2docA4 GLU 62 HA -0.13 0.30 0.84 -0.75 4.29 4.54 2docA4 GLU 62 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 2docA4 GLU 62 HB3 -0.03 0.10 -0.04 -0.04 1.99 1.98 2docA4 GLU 62 HG2 -0.04 -0.09 0.11 -0.04 2.34 2.27 2docA4 GLU 62 HG3 -0.01 -0.00 -0.10 -0.04 2.34 2.19 2docA4 ILE 63 H -0.10 -0.14 0.15 -0.55 8.25 7.61 2docA4 ILE 63 HA 0.04 0.11 0.64 -0.75 4.18 4.22 2docA4 ILE 63 HB -0.03 -0.05 0.17 -0.04 1.89 1.93 2docA4 ILE 63 HG12 0.02 0.06 0.02 -0.04 1.49 1.55 2docA4 ILE 63 HG13 -0.01 -0.11 0.03 -0.04 1.21 1.08 2docA4 ILE 63 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 2docA4 ILE 63 HD13 -0.00 0.00 0.04 -0.04 0.88 0.88 2docA4 TRP 64 H 0.26 0.16 0.18 -0.55 7.97 8.01 2docA4 TRP 64 HA 0.02 0.16 0.60 -0.75 4.62 4.65 2docA4 TRP 64 HB2 0.00 -0.03 0.10 -0.04 3.23 3.26 2docA4 TRP 64 HB3 0.01 0.01 -0.14 -0.04 3.23 3.07 2docA4 TRP 64 HD1 -0.01 0.05 -0.01 -0.04 7.22 7.20 2docA4 TRP 64 HE1 -0.03 0.00 -0.08 -0.04 10.20 10.05 2docA4 TRP 64 HE3 0.02 -0.07 -0.39 -0.04 7.59 7.12 2docA4 TRP 64 HZ2 -0.04 -0.01 -0.10 -0.04 7.44 7.25 2docA4 TRP 64 HZ3 0.02 0.30 -0.15 -0.04 7.13 7.26 2docA4 TRP 64 HH2 -0.02 -0.04 -0.13 -0.04 7.19 6.95 2docA4 LYS 65 H 0.20 0.63 0.30 -0.55 8.42 8.99 2docA4 LYS 65 HA 0.13 0.09 0.87 -0.75 4.32 4.66 2docA4 LYS 65 HB2 0.11 0.12 0.23 -0.04 1.87 2.29 2docA4 LYS 65 HB3 0.09 0.00 0.00 -0.04 1.79 1.84 2docA4 LYS 65 HG2 0.05 -0.01 -0.17 -0.04 1.46 1.29 2docA4 LYS 65 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 2docA4 LYS 65 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 2docA4 LYS 65 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 2docA4 LYS 65 HE2 0.07 0.01 0.07 -0.04 2.99 3.10 2docA4 LYS 65 HE3 0.06 -0.00 -0.16 -0.04 2.99 2.85 2docA4 ILE 66 H 0.11 0.16 0.20 -0.55 8.25 8.17 2docA4 ILE 66 HA 0.14 0.32 0.96 -0.75 4.18 4.84 2docA4 ILE 66 HB 0.08 -0.03 0.13 -0.04 1.89 2.03 2docA4 ILE 66 HG12 0.11 0.03 -0.02 -0.04 1.49 1.57 2docA4 ILE 66 HG13 0.08 -0.01 -0.04 -0.04 1.21 1.20 2docA4 ILE 66 HG23 0.09 0.00 -0.09 -0.04 0.93 0.89 2docA4 ILE 66 HD13 0.13 0.01 -0.32 -0.04 0.88 0.66 2docA4 VAL 67 H 0.11 0.82 0.33 -0.55 8.24 8.95 2docA4 VAL 67 HA 0.07 0.11 0.87 -0.75 4.13 4.43 2docA4 VAL 67 HB 0.09 -0.03 0.04 -0.04 2.12 2.18 2docA4 VAL 67 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2docA4 VAL 67 HG23 0.07 0.04 -0.26 -0.04 0.95 0.77 2docA4 ARG 68 H 0.06 0.16 0.14 -0.55 8.46 8.26 2docA4 ARG 68 HA 0.14 0.25 1.03 -0.75 4.34 5.00 2docA4 ARG 68 HB2 0.25 0.12 0.16 -0.04 1.90 2.39 2docA4 ARG 68 HB3 0.15 -0.10 0.02 -0.04 1.80 1.83 2docA4 ARG 68 HG2 0.01 -0.09 0.03 -0.04 1.67 1.59 2docA4 ARG 68 HG3 -0.02 0.09 -0.25 -0.04 1.67 1.44 2docA4 ARG 68 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2docA4 ARG 68 HD3 -0.10 -0.05 -0.04 -0.04 3.22 2.98 2docA4 SER 69 H 0.16 0.23 0.19 -0.55 8.46 8.49 2docA4 SER 69 HA 0.08 0.14 0.76 -0.75 4.49 4.72 2docA4 SER 69 HB2 0.11 0.03 -0.07 -0.04 3.95 3.98 2docA4 SER 69 HB3 0.14 0.13 -0.05 -0.04 3.93 4.11 2docA4 HIS 70 H 0.20 0.04 0.14 -0.55 8.41 8.24 2docA4 HIS 70 HA -0.02 0.13 0.49 -0.75 4.63 4.48 2docA4 HIS 70 HB2 0.00 -0.10 0.23 -0.04 3.26 3.35 2docA4 HIS 70 HB3 -0.01 0.04 0.06 -0.04 3.20 3.24 2docA4 HIS 70 HD2 0.00 -0.02 0.07 -0.04 6.97 6.98 2docA4 HIS 70 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2docA4 GLY 71 H 0.13 -0.06 0.07 -0.55 8.43 8.02 2docA4 GLY 71 HA2 0.03 0.29 0.71 -0.51 4.01 4.53 2docA4 GLY 71 HA3 0.05 -0.09 0.43 -0.51 4.01 3.90 2docA4 VAL 72 H 0.07 0.10 0.12 -0.55 8.24 7.98 2docA4 VAL 72 HA 0.23 0.22 0.69 -0.75 4.13 4.52 2docA4 VAL 72 HB 0.22 0.01 0.11 -0.04 2.12 2.43 2docA4 VAL 72 HG13 0.07 0.01 -0.06 -0.04 0.97 0.94 2docA4 VAL 72 HG23 0.07 -0.03 -0.05 -0.04 0.95 0.90 2docA4 GLN 73 H 0.09 -0.08 -0.54 -0.55 8.47 7.40 2docA4 GLN 73 HA -0.04 0.01 0.31 -0.75 4.36 3.88 2docA4 GLN 73 HB2 0.05 -0.02 -0.03 -0.04 2.15 2.11 2docA4 GLN 73 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 2docA4 GLN 73 HG2 -0.00 0.06 0.08 -0.04 2.40 2.49 2docA4 GLN 73 HG3 -0.03 0.02 0.10 -0.04 2.39 2.44 2docA4 GLN 73 HE21 0.06 0.05 0.09 -0.04 6.97 7.13 2docA4 GLN 73 HE22 0.05 -0.06 0.12 -0.04 7.69 7.77 2docA4 THR 74 H -0.24 0.02 0.21 -0.55 8.28 7.72 2docA4 THR 74 HA -1.02 0.26 0.85 -0.75 4.39 3.73 2docA4 THR 74 HB -0.95 0.26 0.18 -0.04 4.32 3.77 2docA4 THR 74 HG23 -0.30 0.01 -0.11 -0.04 1.22 0.78 2docA4 MET 75 H -0.26 -0.03 0.12 -0.55 8.47 7.75 2docA4 MET 75 HA -0.24 0.49 1.04 -0.75 4.52 5.06 2docA4 MET 75 HB2 -0.22 0.03 -0.06 -0.04 2.15 1.86 2docA4 MET 75 HB3 -0.14 -0.07 0.08 -0.04 2.03 1.86 2docA4 MET 75 HG2 -0.08 0.06 -0.27 -0.04 2.63 2.31 2docA4 MET 75 HG3 -0.09 -0.02 -0.15 -0.04 2.56 2.27 2docA4 MET 75 HE3 -0.06 0.00 -0.07 -0.04 2.10 1.94 2docA4 VAL 76 H 0.01 0.49 0.18 -0.55 8.24 8.37 2docA4 VAL 76 HA 0.00 0.10 0.79 -0.75 4.13 4.27 2docA4 VAL 76 HB 0.09 0.03 -0.08 -0.04 2.12 2.12 2docA4 VAL 76 HG13 0.05 0.01 -0.19 -0.04 0.97 0.80 2docA4 VAL 76 HG23 0.08 0.03 -0.35 -0.04 0.95 0.67 2docA4 VAL 77 H -0.01 0.16 0.09 -0.55 8.24 7.94 2docA4 VAL 77 HA -0.06 0.17 0.78 -0.75 4.13 4.27 2docA4 VAL 77 HB -0.03 -0.04 -0.01 -0.04 2.12 2.00 2docA4 VAL 77 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.88 2docA4 VAL 77 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.68 2docA4 LEU 78 H -0.09 0.60 0.26 -0.55 8.37 8.59 2docA4 LEU 78 HA -0.01 0.15 0.68 -0.75 4.35 4.42 2docA4 LEU 78 HB2 -0.12 -0.06 0.09 -0.04 1.64 1.51 2docA4 LEU 78 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.67 2docA4 LEU 78 HG -0.01 0.05 -0.08 -0.04 1.64 1.56 2docA4 LEU 78 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.88 2docA4 LEU 78 HD23 0.07 0.01 -0.12 -0.04 0.89 0.81 2docA4 ASN 79 H -0.01 0.22 0.14 -0.55 8.53 8.34 2docA4 ASN 79 HA -0.04 0.19 0.78 -0.75 4.76 4.94 2docA4 ASN 79 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.85 2docA4 ASN 79 HB3 -0.02 0.02 -0.06 -0.04 2.79 2.69 2docA4 ASN 79 HD21 0.01 0.04 -0.04 -0.04 7.03 6.99 2docA4 ASN 79 HD22 -0.00 -0.02 -0.10 -0.04 7.74 7.58 2docA4 ASN 80 H -0.02 0.09 0.11 -0.55 8.53 8.17 2docA4 ASN 80 HA -0.00 0.00 0.32 -0.75 4.76 4.33 2docA4 ASN 80 HB2 0.01 0.20 -0.15 -0.04 2.88 2.90 2docA4 ASN 80 HB3 0.01 -0.01 0.23 -0.04 2.79 2.99 2docA4 ASN 80 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2docA4 ASN 80 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2docA4 LEU 81 H -0.04 0.15 -0.00 -0.55 8.37 7.93 2docA4 LEU 81 HA -0.04 0.12 0.89 -0.75 4.35 4.57 2docA4 LEU 81 HB2 -0.16 0.08 -0.22 -0.04 1.64 1.30 2docA4 LEU 81 HB3 -0.66 -0.04 -0.12 -0.04 1.64 0.78 2docA4 LEU 81 HG -0.11 -0.13 -0.69 -0.04 1.64 0.67 2docA4 LEU 81 HD13 -0.15 -0.05 -0.40 -0.04 0.93 0.29 2docA4 LEU 81 HD23 -0.23 0.02 -0.27 -0.04 0.89 0.37 2docA4 GLU 82 H 0.25 0.08 0.10 -0.55 8.60 8.48 2docA4 GLU 82 HA 0.07 0.11 0.69 -0.75 4.29 4.41 2docA4 GLU 82 HB2 0.17 -0.05 0.07 -0.04 2.09 2.23 2docA4 GLU 82 HB3 0.08 0.09 0.05 -0.04 1.99 2.17 2docA4 GLU 82 HG2 0.06 0.01 -0.07 -0.04 2.34 2.29 2docA4 GLU 82 HG3 0.10 -0.03 0.01 -0.04 2.34 2.38 2docA4 PRO 83 HA 0.08 0.23 0.49 -0.51 4.44 4.73 2docA4 PRO 83 HB2 0.04 -0.16 0.11 -0.04 2.28 2.23 2docA4 PRO 83 HB3 0.04 0.04 0.21 -0.04 2.02 2.26 2docA4 PRO 83 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 2docA4 PRO 83 HG3 0.03 -0.02 0.10 -0.04 2.03 2.10 2docA4 PRO 83 HD2 0.05 0.03 0.23 -0.04 3.68 3.95 2docA4 PRO 83 HD3 0.04 0.17 0.24 -0.04 3.65 4.06 2docA4 ASN 84 H 0.07 0.24 -0.32 -0.55 8.53 7.98 2docA4 ASN 84 HA 0.05 0.13 0.21 -0.75 4.76 4.39 2docA4 ASN 84 HB2 0.03 -0.12 -0.08 -0.04 2.88 2.67 2docA4 ASN 84 HB3 0.02 0.14 -0.04 -0.04 2.79 2.87 2docA4 ASN 84 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2docA4 ASN 84 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 2docA4 THR 85 H 0.15 0.12 -0.39 -0.55 8.28 7.61 2docA4 THR 85 HA -0.05 0.13 0.90 -0.75 4.39 4.61 2docA4 THR 85 HB 0.30 0.22 -0.06 -0.04 4.32 4.75 2docA4 THR 85 HG23 -0.57 -0.00 -0.00 -0.04 1.22 0.61 2docA4 THR 86 H -0.25 0.13 0.17 -0.55 8.28 7.78 2docA4 THR 86 HA -0.01 0.27 0.96 -0.75 4.39 4.85 2docA4 THR 86 HB -0.18 -0.07 0.06 -0.04 4.32 4.09 2docA4 THR 86 HG23 -0.11 0.01 -0.18 -0.04 1.22 0.90 2docA4 TYR 87 H -0.28 0.63 0.28 -0.55 8.29 8.37 2docA4 TYR 87 HA -0.30 0.10 0.86 -0.75 4.56 4.47 2docA4 TYR 87 HB2 -1.04 0.01 -0.05 -0.04 3.06 1.94 2docA4 TYR 87 HB3 -0.27 -0.04 -0.17 -0.04 2.98 2.45 2docA4 TYR 87 HD2 -0.10 0.03 -0.21 -0.04 7.15 6.83 2docA4 TYR 87 HE2 0.01 0.10 -0.11 -0.04 6.85 6.81 2docA4 GLU 88 H -0.21 0.66 0.28 -0.55 8.60 8.79 2docA4 GLU 88 HA -0.08 0.32 1.06 -0.75 4.29 4.83 2docA4 GLU 88 HB2 0.04 -0.00 0.11 -0.04 2.09 2.19 2docA4 GLU 88 HB3 0.10 0.05 0.01 -0.04 1.99 2.11 2docA4 GLU 88 HG2 -0.08 -0.04 -0.11 -0.04 2.34 2.08 2docA4 GLU 88 HG3 -0.16 -0.02 0.00 -0.04 2.34 2.12 2docA4 ILE 89 H 0.10 0.58 0.33 -0.55 8.25 8.71 2docA4 ILE 89 HA 0.29 0.48 1.11 -0.75 4.18 5.31 2docA4 ILE 89 HB 0.39 -0.02 -0.13 -0.04 1.89 2.08 2docA4 ILE 89 HG12 0.16 -0.06 -0.49 -0.04 1.49 1.06 2docA4 ILE 89 HG13 0.18 -0.03 -0.19 -0.04 1.21 1.13 2docA4 ILE 89 HG23 0.39 -0.01 -0.09 -0.04 0.93 1.19 2docA4 ILE 89 HD13 0.17 -0.01 -0.20 -0.04 0.88 0.81 2docA4 ARG 90 H 0.21 0.38 0.24 -0.55 8.46 8.74 2docA4 ARG 90 HA 0.10 0.14 0.89 -0.75 4.34 4.72 2docA4 ARG 90 HB2 0.22 0.01 -0.06 -0.04 1.90 2.03 2docA4 ARG 90 HB3 0.08 0.04 -0.03 -0.04 1.80 1.85 2docA4 ARG 90 HG2 0.18 0.14 0.02 -0.04 1.67 1.97 2docA4 ARG 90 HG3 0.07 -0.11 0.15 -0.04 1.67 1.74 2docA4 ARG 90 HD2 -0.25 0.00 -0.07 -0.04 3.22 2.87 2docA4 ARG 90 HD3 -0.87 0.02 -0.08 -0.04 3.22 2.26 2docA4 VAL 91 H -0.02 0.18 0.09 -0.55 8.24 7.94 2docA4 VAL 91 HA -0.13 0.25 0.91 -0.75 4.13 4.41 2docA4 VAL 91 HB -0.42 -0.04 0.02 -0.04 2.12 1.64 2docA4 VAL 91 HG13 -1.16 0.01 -0.12 -0.04 0.97 -0.34 2docA4 VAL 91 HG23 -0.27 -0.03 -0.21 -0.04 0.95 0.40 2docA4 ALA 92 H -0.18 0.46 0.30 -0.55 8.40 8.44 2docA4 ALA 92 HA -0.25 0.20 0.92 -0.75 4.34 4.46 2docA4 ALA 92 HB3 -0.90 0.03 -0.14 -0.04 1.41 0.37 2docA4 ALA 93 H -0.21 0.30 0.13 -0.55 8.40 8.07 2docA4 ALA 93 HA -0.47 0.18 1.04 -0.75 4.34 4.34 2docA4 ALA 93 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 2docA4 VAL 94 H -0.51 0.56 0.40 -0.55 8.24 8.15 2docA4 VAL 94 HA -0.18 0.30 1.24 -0.75 4.13 4.74 2docA4 VAL 94 HB -0.77 0.01 0.02 -0.04 2.12 1.34 2docA4 VAL 94 HG13 0.05 0.03 -0.14 -0.04 0.97 0.88 2docA4 VAL 94 HG23 -0.28 -0.04 -0.29 -0.04 0.95 0.30 2docA4 ASN 95 H -0.07 0.60 0.36 -0.55 8.53 8.87 2docA4 ASN 95 HA 0.01 -0.00 0.85 -0.75 4.76 4.86 2docA4 ASN 95 HB2 -0.02 0.06 -0.12 -0.04 2.88 2.76 2docA4 ASN 95 HB3 -0.05 0.06 -0.19 -0.04 2.79 2.56 2docA4 ASN 95 HD21 0.02 0.27 -0.09 -0.04 7.03 7.19 2docA4 ASN 95 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.62 2docA4 GLY 96 H -0.04 0.22 0.05 -0.55 8.43 8.11 2docA4 GLY 96 HA2 -0.08 0.07 0.32 -0.51 4.01 3.81 2docA4 GLY 96 HA3 -0.05 0.00 0.31 -0.51 4.01 3.76 2docA4 LYS 97 H -0.03 0.01 -0.28 -0.55 8.42 7.57 2docA4 LYS 97 HA -0.02 0.05 0.35 -0.75 4.32 3.94 2docA4 LYS 97 HB2 -0.02 -0.08 0.02 -0.04 1.87 1.75 2docA4 LYS 97 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.72 2docA4 LYS 97 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.29 2docA4 LYS 97 HG3 -0.01 0.00 -0.31 -0.04 1.46 1.10 2docA4 LYS 97 HD2 -0.01 -0.01 -0.42 -0.04 1.69 1.21 2docA4 LYS 97 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.55 2docA4 LYS 97 HE2 -0.03 -0.07 -0.08 -0.04 2.99 2.77 2docA4 LYS 97 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2docA4 GLY 98 H -0.03 0.01 -0.10 -0.55 8.43 7.76 2docA4 GLY 98 HA2 -0.01 0.11 0.28 -0.51 4.01 3.89 2docA4 GLY 98 HA3 -0.01 0.04 0.56 -0.51 4.01 4.09 2docA4 GLN 99 H -0.02 0.18 0.11 -0.55 8.47 8.20 2docA4 GLN 99 HA -0.12 0.16 1.01 -0.75 4.36 4.66 2docA4 GLN 99 HB2 -0.02 -0.06 0.02 -0.04 2.15 2.05 2docA4 GLN 99 HB3 0.01 -0.00 0.20 -0.04 2.02 2.19 2docA4 GLN 99 HG2 -0.10 0.12 -0.13 -0.04 2.40 2.24 2docA4 GLN 99 HG3 -0.23 0.02 -0.12 -0.04 2.39 2.01 2docA4 GLN 99 HE21 0.09 -0.03 -0.07 -0.04 6.97 6.92 2docA4 GLN 99 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 2docA4 GLY 100 H -0.13 0.48 0.29 -0.55 8.43 8.52 2docA4 GLY 100 HA2 -0.04 -0.04 0.30 -0.51 4.01 3.71 2docA4 GLY 100 HA3 -0.08 0.19 0.41 -0.51 4.01 4.02 2docA4 ASP 101 H -0.04 0.19 0.13 -0.55 8.40 8.13 2docA4 ASP 101 HA 0.08 0.14 0.63 -0.75 4.63 4.73 2docA4 ASP 101 HB2 0.00 -0.08 0.13 -0.04 2.71 2.73 2docA4 ASP 101 HB3 0.04 0.09 0.07 -0.04 2.70 2.86 2docA4 TYR 102 H 0.24 0.10 0.16 -0.55 8.29 8.24 2docA4 TYR 102 HA -0.05 0.19 0.77 -0.75 4.56 4.71 2docA4 TYR 102 HB2 -0.07 -0.05 0.06 -0.04 3.06 2.96 2docA4 TYR 102 HB3 -0.07 0.06 -0.07 -0.04 2.98 2.86 2docA4 TYR 102 HD2 -0.08 -0.04 -0.14 -0.04 7.15 6.85 2docA4 TYR 102 HE2 -0.09 0.03 -0.12 -0.04 6.85 6.64 2docA4 SER 103 H 0.01 0.58 0.26 -0.55 8.46 8.77 2docA4 SER 103 HA 0.04 0.06 0.52 -0.75 4.49 4.35 2docA4 SER 103 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 2docA4 SER 103 HB3 -0.03 0.09 0.14 -0.04 3.93 4.09 2docA4 LYS 104 H 0.05 0.10 0.15 -0.55 8.42 8.17 2docA4 LYS 104 HA 0.04 -0.02 0.38 -0.75 4.32 3.97 2docA4 LYS 104 HB2 0.04 -0.03 0.19 -0.04 1.87 2.03 2docA4 LYS 104 HB3 0.05 0.00 0.12 -0.04 1.79 1.92 2docA4 LYS 104 HG2 0.04 -0.02 0.02 -0.04 1.46 1.45 2docA4 LYS 104 HG3 0.04 0.10 -0.03 -0.04 1.46 1.52 2docA4 LYS 104 HD2 0.03 -0.00 0.06 -0.04 1.69 1.74 2docA4 LYS 104 HD3 0.03 -0.02 0.06 -0.04 1.68 1.70 2docA4 LYS 104 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 2docA4 LYS 104 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2docA4 ILE 105 H 0.04 0.03 0.20 -0.55 8.25 7.97 2docA4 ILE 105 HA 0.08 0.04 0.39 -0.75 4.18 3.94 2docA4 ILE 105 HB 0.06 -0.07 0.09 -0.04 1.89 1.93 2docA4 ILE 105 HG12 0.03 -0.02 0.11 -0.04 1.49 1.56 2docA4 ILE 105 HG13 0.05 -0.02 0.01 -0.04 1.21 1.21 2docA4 ILE 105 HG23 0.12 0.01 -0.16 -0.04 0.93 0.85 2docA4 ILE 105 HD13 0.04 0.02 -0.06 -0.04 0.88 0.84 2docA4 GLU 106 H 0.11 0.61 0.40 -0.55 8.60 9.17 2docA4 GLU 106 HA 0.08 0.14 0.90 -0.75 4.29 4.66 2docA4 GLU 106 HB2 0.14 0.10 0.16 -0.04 2.09 2.46 2docA4 GLU 106 HB3 0.16 -0.09 -0.01 -0.04 1.99 2.01 2docA4 GLU 106 HG2 0.08 0.14 -0.02 -0.04 2.34 2.50 2docA4 GLU 106 HG3 0.10 -0.10 -0.07 -0.04 2.34 2.23 2docA4 ILE 107 H 0.08 0.21 0.16 -0.55 8.25 8.15 2docA4 ILE 107 HA -0.08 0.26 1.02 -0.75 4.18 4.62 2docA4 ILE 107 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 2docA4 ILE 107 HG12 -0.02 0.02 -0.19 -0.04 1.49 1.26 2docA4 ILE 107 HG13 0.03 -0.01 -0.54 -0.04 1.21 0.65 2docA4 ILE 107 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 2docA4 ILE 107 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 2docA4 PHE 108 H -0.39 0.61 0.26 -0.55 8.34 8.27 2docA4 PHE 108 HA 0.05 0.18 0.98 -0.75 4.62 5.08 2docA4 PHE 108 HB2 0.05 0.03 -0.05 -0.04 3.15 3.14 2docA4 PHE 108 HB3 0.06 -0.03 -0.13 -0.04 3.06 2.92 2docA4 PHE 108 HD2 0.07 0.00 -0.36 -0.04 7.28 6.95 2docA4 PHE 108 HE2 -0.09 0.00 -0.20 -0.04 7.38 7.06 2docA4 PHE 108 HZ -0.10 -0.01 -0.19 -0.04 7.32 6.99 2docA4 GLN 109 H 0.20 0.20 0.12 -0.55 8.47 8.44 2docA4 GLN 109 HA 0.20 0.24 1.06 -0.75 4.36 5.10 2docA4 GLN 109 HB2 0.05 -0.08 -0.10 -0.04 2.15 1.98 2docA4 GLN 109 HB3 0.08 -0.02 0.07 -0.04 2.02 2.12 2docA4 GLN 109 HG2 0.09 0.30 -0.32 -0.04 2.40 2.43 2docA4 GLN 109 HG3 0.05 -0.09 -0.45 -0.04 2.39 1.86 2docA4 GLN 109 HE21 0.04 0.06 -0.11 -0.04 6.97 6.93 2docA4 GLN 109 HE22 0.02 -0.04 -0.06 -0.04 7.69 7.57 2docA4 THR 110 H 0.30 0.51 0.22 -0.55 8.28 8.77 2docA4 THR 110 HA 0.12 0.13 0.39 -0.75 4.39 4.27 2docA4 THR 110 HB 0.08 -0.05 0.15 -0.04 4.32 4.46 2docA4 THR 110 HG23 0.13 -0.03 -0.27 -0.04 1.22 1.00 2docA4 LEU 111 H 0.05 0.32 -0.11 -0.55 8.37 8.08 2docA4 LEU 111 HA 0.04 0.20 0.55 -0.75 4.35 4.38 2docA4 LEU 111 HB2 0.02 -0.18 -0.13 -0.04 1.64 1.32 2docA4 LEU 111 HB3 0.02 0.09 -0.05 -0.04 1.64 1.66 2docA4 LEU 111 HG 0.03 0.02 -0.16 -0.04 1.64 1.49 2docA4 LEU 111 HD13 0.01 0.04 -0.00 -0.04 0.93 0.93 2docA4 LEU 111 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 2docA4 PRO 112 HA 0.03 -0.05 0.46 -0.51 4.44 4.37 2docA4 PRO 112 HB2 0.02 0.11 0.02 -0.04 2.28 2.38 2docA4 PRO 112 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2docA4 PRO 112 HG2 0.02 0.03 0.12 -0.04 2.03 2.15 2docA4 PRO 112 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2docA4 PRO 112 HD2 0.02 0.07 0.19 -0.04 3.68 3.93 2docA4 PRO 112 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 2docA4 VAL 113 H 0.02 0.08 0.19 -0.55 8.24 7.98 2docA4 VAL 113 HA 0.01 -0.04 0.32 -0.75 4.13 3.67 2docA4 VAL 113 HB 0.01 -0.00 0.05 -0.04 2.12 2.14 2docA4 VAL 113 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 2docA4 VAL 113 HG23 0.02 0.02 0.09 -0.04 0.95 1.03 2docA4 SER 114 H 0.01 0.05 0.11 -0.55 8.46 8.08 2docA4 SER 114 HA 0.01 0.19 0.75 -0.75 4.49 4.68 2docA4 SER 114 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 2docA4 SER 114 HB3 0.00 -0.05 0.23 -0.04 3.93 4.08 2docA4 GLY 115 H 0.01 0.30 0.08 -0.55 8.43 8.26 2docA4 GLY 115 HA2 0.00 0.14 0.63 -0.51 4.01 4.28 2docA4 GLY 115 HA3 0.01 0.01 0.21 -0.51 4.01 3.73 2docA4 PRO 116 HA 0.00 0.08 0.45 -0.51 4.44 4.46 2docA4 PRO 116 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2docA4 PRO 116 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2docA4 PRO 116 HG2 0.00 0.01 0.16 -0.04 2.03 2.16 2docA4 PRO 116 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 2docA4 PRO 116 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2docA4 PRO 116 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 2docA4 SER 117 H 0.00 0.31 0.31 -0.55 8.46 8.53 2docA4 SER 117 HA 0.00 0.13 0.80 -0.75 4.49 4.67 2docA4 SER 117 HB2 0.00 0.05 -0.27 -0.04 3.95 3.69 2docA4 SER 117 HB3 0.00 0.06 -0.09 -0.04 3.93 3.87 2docA4 SER 118 H 0.00 0.01 0.12 -0.55 8.46 8.06 2docA4 SER 118 HA 0.00 0.27 0.96 -0.75 4.49 4.97 2docA4 SER 118 HB2 0.00 0.04 -0.08 -0.04 3.95 3.87 2docA4 SER 118 HB3 0.00 -0.10 0.10 -0.04 3.93 3.88 2docA4 GLY 119 H 0.00 0.03 0.09 -0.55 8.43 8.00 2docA4 GLY 119 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 2docA4 GLY 119 HA3 0.00 0.28 0.66 -0.51 4.01 4.44