============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 -3.867 -6.285 2.650 -99.200 -91.000 TYR 42 0.840 4.114 -5.446 8.148 -99.200 -91.000 PHE 54 1.000 0.254 -6.556 2.119 -99.200 -91.000 PHE 56 1.000 0.899 -3.200 4.865 -99.200 -91.000 TYR 59 0.840 0.256 5.065 -2.708 -99.200 -91.000 HIS 62 0.900 -5.259 10.210 4.360 -99.200 -91.000 TRP 80 1.040 5.861 -8.348 -11.482 -99.200 -91.000 TRP6 80 1.020 5.077 -7.823 -9.320 -99.200 -91.000 HIS 82 0.900 1.466 -13.994 -10.981 -99.200 -91.000 TRP 88 1.040 -9.497 2.791 2.391 -99.200 -91.000 TRP6 88 1.020 -7.679 4.249 2.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2disA1 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2disA1 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.66 2disA1 SER 2 H -0.00 0.09 0.07 -0.55 8.46 8.08 2disA1 SER 2 HA -0.00 -0.00 0.36 -0.75 4.49 4.09 2disA1 SER 2 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.03 2disA1 SER 2 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 2disA1 SER 3 H -0.00 0.06 0.18 -0.55 8.46 8.15 2disA1 SER 3 HA -0.00 0.10 0.59 -0.75 4.49 4.42 2disA1 SER 3 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.03 2disA1 SER 3 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 2disA1 GLY 4 H -0.00 0.11 0.04 -0.55 8.43 8.03 2disA1 GLY 4 HA2 -0.01 0.17 0.47 -0.51 4.01 4.12 2disA1 GLY 4 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 2disA1 SER 5 H -0.00 0.23 0.07 -0.55 8.46 8.21 2disA1 SER 5 HA 0.00 0.07 0.29 -0.75 4.49 4.10 2disA1 SER 5 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2disA1 SER 5 HB3 0.00 0.08 -0.08 -0.04 3.93 3.89 2disA1 SER 6 H -0.00 -0.03 -0.39 -0.55 8.46 7.49 2disA1 SER 6 HA 0.00 0.06 0.44 -0.75 4.49 4.23 2disA1 SER 6 HB2 -0.00 -0.19 0.10 -0.04 3.95 3.81 2disA1 SER 6 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 2disA1 GLY 7 H 0.00 0.21 0.20 -0.55 8.43 8.30 2disA1 GLY 7 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 2disA1 GLY 7 HA3 0.01 -0.04 0.39 -0.51 4.01 3.86 2disA1 ASN 8 H 0.01 0.08 0.11 -0.55 8.53 8.18 2disA1 ASN 8 HA 0.01 0.09 0.36 -0.75 4.76 4.47 2disA1 ASN 8 HB2 0.02 -0.02 0.09 -0.04 2.88 2.93 2disA1 ASN 8 HB3 0.01 0.01 0.11 -0.04 2.79 2.88 2disA1 ASN 8 HD21 0.01 0.00 -0.08 -0.04 7.03 6.92 2disA1 ASN 8 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.56 2disA1 CYS 9 H 0.03 0.21 0.17 -0.55 8.50 8.36 2disA1 CYS 9 HA -0.01 0.18 0.99 -0.75 4.58 4.98 2disA1 CYS 9 HB2 -0.01 0.09 0.07 -0.04 2.97 3.09 2disA1 CYS 9 HB3 0.07 -0.03 -0.02 -0.04 2.97 2.96 2disA1 ARG 10 H 0.17 0.22 0.17 -0.55 8.46 8.47 2disA1 ARG 10 HA 0.25 0.34 0.99 -0.75 4.34 5.17 2disA1 ARG 10 HB2 0.06 -0.02 -0.03 -0.04 1.90 1.87 2disA1 ARG 10 HB3 0.24 0.02 -0.15 -0.04 1.80 1.88 2disA1 ARG 10 HG2 0.10 -0.03 -0.32 -0.04 1.67 1.38 2disA1 ARG 10 HG3 0.05 -0.01 -0.40 -0.04 1.67 1.26 2disA1 ARG 10 HD2 -0.31 -0.00 -0.15 -0.04 3.22 2.71 2disA1 ARG 10 HD3 -0.03 -0.01 -0.16 -0.04 3.22 2.98 2disA1 LEU 11 H 0.34 0.67 0.33 -0.55 8.37 9.16 2disA1 LEU 11 HA 0.18 0.13 0.89 -0.75 4.35 4.80 2disA1 LEU 11 HB2 0.28 -0.01 0.12 -0.04 1.64 1.99 2disA1 LEU 11 HB3 0.03 0.06 -0.05 -0.04 1.64 1.64 2disA1 LEU 11 HG 0.11 -0.03 -0.08 -0.04 1.64 1.59 2disA1 LEU 11 HD13 -0.40 0.01 -0.11 -0.04 0.93 0.39 2disA1 LEU 11 HD23 -0.29 0.05 -0.16 -0.04 0.89 0.45 2disA1 PHE 12 H 0.28 0.56 0.34 -0.55 8.34 8.96 2disA1 PHE 12 HA 0.24 0.07 0.70 -0.75 4.62 4.88 2disA1 PHE 12 HB2 0.22 -0.02 -0.03 -0.04 3.15 3.28 2disA1 PHE 12 HB3 0.10 -0.09 0.25 -0.04 3.06 3.27 2disA1 PHE 12 HD2 -0.04 -0.03 -0.11 -0.04 7.28 7.06 2disA1 PHE 12 HE2 -0.40 -0.01 -0.10 -0.04 7.38 6.83 2disA1 PHE 12 HZ -0.33 -0.01 -0.09 -0.04 7.32 6.86 2disA1 ILE 13 H -0.59 0.45 0.35 -0.55 8.25 7.91 2disA1 ILE 13 HA -0.10 0.36 0.97 -0.75 4.18 4.65 2disA1 ILE 13 HB -0.50 -0.02 0.17 -0.04 1.89 1.50 2disA1 ILE 13 HG12 -0.15 0.06 -0.14 -0.04 1.49 1.22 2disA1 ILE 13 HG13 -0.13 -0.05 -0.15 -0.04 1.21 0.84 2disA1 ILE 13 HG23 -0.13 0.01 -0.18 -0.04 0.93 0.59 2disA1 ILE 13 HD13 -0.04 0.01 -0.25 -0.04 0.88 0.56 2disA1 GLY 14 H 0.01 0.68 0.35 -0.55 8.43 8.92 2disA1 GLY 14 HA2 0.04 0.12 1.12 -0.51 4.01 4.78 2disA1 GLY 14 HA3 0.12 0.01 0.33 -0.51 4.01 3.97 2disA1 GLY 15 H 0.07 0.42 0.34 -0.55 8.43 8.71 2disA1 GLY 15 HA2 0.08 -0.03 0.38 -0.51 4.01 3.93 2disA1 GLY 15 HA3 0.07 0.23 0.96 -0.51 4.01 4.76 2disA1 ILE 16 H 0.07 0.25 0.13 -0.55 8.25 8.14 2disA1 ILE 16 HA 0.19 0.27 0.75 -0.75 4.18 4.63 2disA1 ILE 16 HB 0.23 0.03 -0.11 -0.04 1.89 1.99 2disA1 ILE 16 HG12 -0.02 -0.01 -0.36 -0.04 1.49 1.05 2disA1 ILE 16 HG13 -0.00 -0.06 -0.39 -0.04 1.21 0.71 2disA1 ILE 16 HG23 0.18 0.01 -0.40 -0.04 0.93 0.68 2disA1 ILE 16 HD13 -0.03 0.01 -0.34 -0.04 0.88 0.48 2disA1 PRO 17 HA -0.06 0.06 0.46 -0.51 4.44 4.39 2disA1 PRO 17 HB2 -0.33 -0.12 -0.02 -0.04 2.28 1.77 2disA1 PRO 17 HB3 -0.31 0.10 0.08 -0.04 2.02 1.85 2disA1 PRO 17 HG2 -0.80 -0.06 0.02 -0.04 2.03 1.15 2disA1 PRO 17 HG3 -0.71 0.13 0.04 -0.04 2.03 1.45 2disA1 PRO 17 HD2 0.06 0.09 0.13 -0.04 3.68 3.92 2disA1 PRO 17 HD3 -0.14 0.24 0.12 -0.04 3.65 3.83 2disA1 LYS 18 H -0.07 0.16 0.17 -0.55 8.42 8.13 2disA1 LYS 18 HA -0.09 0.20 0.46 -0.75 4.32 4.13 2disA1 LYS 18 HB2 -0.05 -0.04 0.03 -0.04 1.87 1.77 2disA1 LYS 18 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.69 2disA1 LYS 18 HG2 -0.01 0.28 -0.14 -0.04 1.46 1.54 2disA1 LYS 18 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 2disA1 LYS 18 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 2disA1 LYS 18 HD3 -0.01 -0.11 -0.04 -0.04 1.68 1.48 2disA1 LYS 18 HE2 0.01 0.17 -0.18 -0.04 2.99 2.95 2disA1 LYS 18 HE3 0.01 0.01 -0.11 -0.04 2.99 2.86 2disA1 MET 19 H -0.16 0.03 -0.20 -0.55 8.47 7.60 2disA1 MET 19 HA -0.13 0.03 0.28 -0.75 4.52 3.95 2disA1 MET 19 HB2 -0.15 0.02 0.06 -0.04 2.15 2.03 2disA1 MET 19 HB3 -0.15 -0.02 0.07 -0.04 2.03 1.89 2disA1 MET 19 HG2 -0.40 -0.06 -0.18 -0.04 2.63 1.95 2disA1 MET 19 HG3 -0.37 0.00 -0.34 -0.04 2.56 1.81 2disA1 MET 19 HE3 -0.11 -0.01 0.00 -0.04 2.10 1.94 2disA1 LYS 20 H -0.34 0.19 -1.01 -0.55 8.42 6.71 2disA1 LYS 20 HA -0.32 0.07 0.69 -0.75 4.32 4.00 2disA1 LYS 20 HB2 -0.52 0.07 -0.14 -0.04 1.87 1.24 2disA1 LYS 20 HB3 -0.63 -0.13 -0.00 -0.04 1.79 0.99 2disA1 LYS 20 HG2 -0.80 -0.07 -0.15 -0.04 1.46 0.40 2disA1 LYS 20 HG3 -2.11 0.04 -0.09 -0.04 1.46 -0.73 2disA1 LYS 20 HD2 -2.10 -0.03 -0.10 -0.04 1.69 -0.57 2disA1 LYS 20 HD3 -0.77 0.01 -0.22 -0.04 1.68 0.66 2disA1 LYS 20 HE2 -0.80 -0.05 -0.10 -0.04 2.99 2.00 2disA1 LYS 20 HE3 -1.86 0.04 -0.07 -0.04 2.99 1.06 2disA1 LYS 21 H -0.12 0.08 0.20 -0.55 8.42 8.02 2disA1 LYS 21 HA -0.06 0.31 0.94 -0.75 4.32 4.76 2disA1 LYS 21 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 2disA1 LYS 21 HB3 -0.03 -0.11 0.06 -0.04 1.79 1.67 2disA1 LYS 21 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.37 2disA1 LYS 21 HG3 -0.06 0.23 -0.23 -0.04 1.46 1.36 2disA1 LYS 21 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 2disA1 LYS 21 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 2disA1 LYS 21 HE2 -0.08 -0.07 -0.05 -0.04 2.99 2.76 2disA1 LYS 21 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 2disA1 ARG 22 H -0.01 0.24 0.11 -0.55 8.46 8.25 2disA1 ARG 22 HA 0.00 0.07 0.23 -0.75 4.34 3.89 2disA1 ARG 22 HB2 0.01 0.12 -0.09 -0.04 1.90 1.91 2disA1 ARG 22 HB3 0.01 0.00 0.05 -0.04 1.80 1.83 2disA1 ARG 22 HG2 -0.00 -0.22 0.00 -0.04 1.67 1.41 2disA1 ARG 22 HG3 0.01 0.09 -0.16 -0.04 1.67 1.56 2disA1 ARG 22 HD2 0.02 0.04 0.05 -0.04 3.22 3.28 2disA1 ARG 22 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2disA1 GLU 23 H -0.00 -0.03 -0.72 -0.55 8.60 7.30 2disA1 GLU 23 HA 0.01 0.09 0.40 -0.75 4.29 4.04 2disA1 GLU 23 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 2disA1 GLU 23 HB3 0.00 0.06 0.04 -0.04 1.99 2.06 2disA1 GLU 23 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 2disA1 GLU 23 HG3 -0.01 -0.08 0.00 -0.04 2.34 2.21 2disA1 GLU 24 H 0.02 0.27 0.06 -0.55 8.60 8.40 2disA1 GLU 24 HA 0.10 0.09 0.48 -0.75 4.29 4.21 2disA1 GLU 24 HB2 0.00 -0.09 0.18 -0.04 2.09 2.15 2disA1 GLU 24 HB3 0.25 0.04 -0.01 -0.04 1.99 2.23 2disA1 GLU 24 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.32 2disA1 GLU 24 HG3 -0.07 0.04 0.09 -0.04 2.34 2.35 2disA1 ILE 25 H 0.12 0.36 -0.21 -0.55 8.25 7.97 2disA1 ILE 25 HA 0.37 0.05 0.18 -0.75 4.18 4.03 2disA1 ILE 25 HB 0.04 -0.00 -0.07 -0.04 1.89 1.82 2disA1 ILE 25 HG12 0.23 0.07 -0.22 -0.04 1.49 1.53 2disA1 ILE 25 HG13 0.10 -0.07 -0.29 -0.04 1.21 0.91 2disA1 ILE 25 HG23 -0.00 0.01 -0.30 -0.04 0.93 0.60 2disA1 ILE 25 HD13 -0.04 -0.02 -0.34 -0.04 0.88 0.45 2disA1 LEU 26 H 0.03 0.51 -0.26 -0.55 8.37 8.11 2disA1 LEU 26 HA -0.04 -0.01 0.25 -0.75 4.35 3.79 2disA1 LEU 26 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.62 2disA1 LEU 26 HB3 0.00 0.18 0.14 -0.04 1.64 1.92 2disA1 LEU 26 HG -0.03 0.01 -0.39 -0.04 1.64 1.20 2disA1 LEU 26 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.68 2disA1 LEU 26 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 2disA1 GLU 27 H 0.03 0.34 -0.25 -0.55 8.60 8.17 2disA1 GLU 27 HA -0.01 0.02 0.41 -0.75 4.29 3.95 2disA1 GLU 27 HB2 0.03 0.07 0.19 -0.04 2.09 2.34 2disA1 GLU 27 HB3 0.04 0.01 0.18 -0.04 1.99 2.18 2disA1 GLU 27 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2disA1 GLU 27 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2disA1 GLU 28 H 0.02 0.53 0.02 -0.55 8.60 8.62 2disA1 GLU 28 HA -0.17 -0.02 0.31 -0.75 4.29 3.66 2disA1 GLU 28 HB2 -0.20 0.10 0.04 -0.04 2.09 1.99 2disA1 GLU 28 HB3 -0.57 -0.01 -0.04 -0.04 1.99 1.34 2disA1 GLU 28 HG2 -1.37 -0.05 -0.05 -0.04 2.34 0.83 2disA1 GLU 28 HG3 -0.64 -0.02 0.06 -0.04 2.34 1.69 2disA1 ILE 29 H -0.07 0.33 -1.04 -0.55 8.25 6.92 2disA1 ILE 29 HA -0.08 0.05 0.69 -0.75 4.18 4.09 2disA1 ILE 29 HB -0.07 0.18 0.08 -0.04 1.89 2.05 2disA1 ILE 29 HG12 -0.07 0.18 -0.23 -0.04 1.49 1.34 2disA1 ILE 29 HG13 -0.06 -0.10 -0.20 -0.04 1.21 0.81 2disA1 ILE 29 HG23 -0.03 -0.04 -0.14 -0.04 0.93 0.67 2disA1 ILE 29 HD13 -0.09 -0.01 -0.19 -0.04 0.88 0.55 2disA1 ALA 30 H -0.05 0.64 0.29 -0.55 8.40 8.74 2disA1 ALA 30 HA -0.03 0.02 0.43 -0.75 4.34 4.01 2disA1 ALA 30 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 2disA1 LYS 31 H -0.05 0.09 -1.02 -0.55 8.42 6.89 2disA1 LYS 31 HA -0.02 0.13 0.75 -0.75 4.32 4.43 2disA1 LYS 31 HB2 -0.05 -0.01 -0.10 -0.04 1.87 1.67 2disA1 LYS 31 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.60 2disA1 LYS 31 HG2 -0.07 0.22 -0.11 -0.04 1.46 1.46 2disA1 LYS 31 HG3 -0.10 0.15 0.03 -0.04 1.46 1.50 2disA1 LYS 31 HD2 -0.15 -0.03 0.03 -0.04 1.69 1.50 2disA1 LYS 31 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.50 2disA1 LYS 31 HE2 -0.04 0.01 -0.12 -0.04 2.99 2.80 2disA1 LYS 31 HE3 -0.06 -0.06 -0.27 -0.04 2.99 2.56 2disA1 VAL 32 H -0.07 0.22 -0.00 -0.55 8.24 7.84 2disA1 VAL 32 HA -0.05 0.02 0.41 -0.75 4.13 3.76 2disA1 VAL 32 HB -0.07 -0.04 0.04 -0.04 2.12 2.01 2disA1 VAL 32 HG13 -0.13 -0.03 0.07 -0.04 0.97 0.83 2disA1 VAL 32 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 2disA1 THR 33 H 0.00 0.67 -0.23 -0.55 8.28 8.18 2disA1 THR 33 HA 0.03 0.10 0.76 -0.75 4.39 4.53 2disA1 THR 33 HB 0.13 -0.01 -0.06 -0.04 4.32 4.34 2disA1 THR 33 HG23 0.01 0.09 -0.30 -0.04 1.22 0.99 2disA1 GLU 34 H 0.04 0.17 0.04 -0.55 8.60 8.30 2disA1 GLU 34 HA 0.05 0.16 0.76 -0.75 4.29 4.50 2disA1 GLU 34 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 2disA1 GLU 34 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 2disA1 GLU 34 HG2 0.01 0.08 0.04 -0.04 2.34 2.44 2disA1 GLU 34 HG3 0.01 0.10 -0.08 -0.04 2.34 2.33 2disA1 GLY 35 H 0.06 0.16 0.23 -0.55 8.43 8.34 2disA1 GLY 35 HA2 0.09 0.01 0.29 -0.51 4.01 3.88 2disA1 GLY 35 HA3 0.18 0.17 0.92 -0.51 4.01 4.76 2disA1 VAL 36 H 0.01 0.08 0.12 -0.55 8.24 7.89 2disA1 VAL 36 HA -0.57 0.07 0.63 -0.75 4.13 3.51 2disA1 VAL 36 HB -0.48 -0.01 -0.10 -0.04 2.12 1.49 2disA1 VAL 36 HG13 -0.15 0.01 -0.22 -0.04 0.97 0.57 2disA1 VAL 36 HG23 -0.11 -0.00 -0.11 -0.04 0.95 0.69 2disA1 LEU 37 H -0.19 0.70 0.49 -0.55 8.37 8.83 2disA1 LEU 37 HA -0.04 0.14 0.73 -0.75 4.35 4.43 2disA1 LEU 37 HB2 -0.01 -0.17 0.06 -0.04 1.64 1.48 2disA1 LEU 37 HB3 -0.03 0.00 0.03 -0.04 1.64 1.60 2disA1 LEU 37 HG -0.01 0.02 -0.04 -0.04 1.64 1.57 2disA1 LEU 37 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2disA1 LEU 37 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 2disA1 ASP 38 H -0.10 0.37 0.29 -0.55 8.40 8.41 2disA1 ASP 38 HA -0.05 0.14 0.51 -0.75 4.63 4.48 2disA1 ASP 38 HB2 -0.02 0.09 -0.31 -0.04 2.71 2.42 2disA1 ASP 38 HB3 -0.01 -0.05 -0.10 -0.04 2.70 2.49 2disA1 VAL 39 H -0.02 0.20 0.19 -0.55 8.24 8.06 2disA1 VAL 39 HA -0.00 0.21 1.20 -0.75 4.13 4.79 2disA1 VAL 39 HB -0.01 0.00 0.15 -0.04 2.12 2.22 2disA1 VAL 39 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2disA1 VAL 39 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.73 2disA1 ILE 40 H 0.11 0.69 0.33 -0.55 8.25 8.84 2disA1 ILE 40 HA 0.09 0.17 0.99 -0.75 4.18 4.68 2disA1 ILE 40 HB 0.28 -0.04 -0.00 -0.04 1.89 2.09 2disA1 ILE 40 HG12 0.07 0.04 -0.11 -0.04 1.49 1.44 2disA1 ILE 40 HG13 0.06 0.08 -0.37 -0.04 1.21 0.94 2disA1 ILE 40 HG23 0.17 -0.01 -0.05 -0.04 0.93 0.99 2disA1 ILE 40 HD13 0.07 -0.01 -0.23 -0.04 0.88 0.67 2disA1 VAL 41 H 0.12 0.22 0.19 -0.55 8.24 8.22 2disA1 VAL 41 HA 0.21 0.17 1.03 -0.75 4.13 4.79 2disA1 VAL 41 HB 0.05 -0.06 -0.01 -0.04 2.12 2.06 2disA1 VAL 41 HG13 0.04 -0.01 0.05 -0.04 0.97 1.01 2disA1 VAL 41 HG23 0.07 0.03 -0.04 -0.04 0.95 0.97 2disA1 TYR 42 H 0.42 0.23 0.10 -0.55 8.29 8.49 2disA1 TYR 42 HA 0.12 0.14 0.86 -0.75 4.56 4.93 2disA1 TYR 42 HB2 0.25 0.00 0.11 -0.04 3.06 3.38 2disA1 TYR 42 HB3 0.13 0.03 -0.02 -0.04 2.98 3.09 2disA1 TYR 42 HD2 0.27 -0.07 -0.25 -0.04 7.15 7.07 2disA1 TYR 42 HE2 0.08 -0.00 -0.11 -0.04 6.85 6.77 2disA1 ALA 43 H 0.02 0.32 0.18 -0.55 8.40 8.37 2disA1 ALA 43 HA 0.07 0.08 0.45 -0.75 4.34 4.19 2disA1 ALA 43 HB3 0.05 -0.02 -0.26 -0.04 1.41 1.13 2disA1 SER 44 H 0.03 0.18 0.13 -0.55 8.46 8.26 2disA1 SER 44 HA 0.00 0.10 0.58 -0.75 4.49 4.42 2disA1 SER 44 HB2 0.01 -0.01 0.19 -0.04 3.95 4.10 2disA1 SER 44 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 2disA1 ALA 45 H -0.01 0.30 0.26 -0.55 8.40 8.41 2disA1 ALA 45 HA -0.01 0.02 0.30 -0.75 4.34 3.90 2disA1 ALA 45 HB3 -0.01 0.00 0.02 -0.04 1.41 1.39 2disA1 ALA 46 H 0.01 -0.03 -1.31 -0.55 8.40 6.53 2disA1 ALA 46 HA -0.00 0.00 0.37 -0.75 4.34 3.95 2disA1 ALA 46 HB3 -0.00 0.07 -0.11 -0.04 1.41 1.33 2disA1 ASP 47 H -0.00 0.20 0.06 -0.55 8.40 8.11 2disA1 ASP 47 HA 0.03 0.09 0.44 -0.75 4.63 4.43 2disA1 ASP 47 HB2 -0.00 0.12 0.12 -0.04 2.71 2.91 2disA1 ASP 47 HB3 -0.00 -0.08 0.12 -0.04 2.70 2.70 2disA1 LYS 48 H -0.01 0.09 -0.14 -0.55 8.42 7.81 2disA1 LYS 48 HA -0.01 0.14 0.73 -0.75 4.32 4.43 2disA1 LYS 48 HB2 -0.03 0.05 0.02 -0.04 1.87 1.87 2disA1 LYS 48 HB3 -0.02 0.03 0.13 -0.04 1.79 1.90 2disA1 LYS 48 HG2 -0.01 0.03 0.08 -0.04 1.46 1.51 2disA1 LYS 48 HG3 -0.03 -0.02 0.00 -0.04 1.46 1.38 2disA1 LYS 48 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 2disA1 LYS 48 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.57 2disA1 LYS 48 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.95 2disA1 LYS 48 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 2disA1 MET 49 H 0.01 0.26 -0.66 -0.55 8.47 7.53 2disA1 MET 49 HA 0.00 0.24 0.84 -0.75 4.52 4.85 2disA1 MET 49 HB2 0.01 0.03 -0.03 -0.04 2.15 2.11 2disA1 MET 49 HB3 0.01 0.00 0.15 -0.04 2.03 2.15 2disA1 MET 49 HG2 0.01 -0.06 -0.14 -0.04 2.63 2.40 2disA1 MET 49 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 2disA1 MET 49 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.02 2disA1 LYS 50 H 0.02 0.11 0.14 -0.55 8.42 8.13 2disA1 LYS 50 HA 0.02 0.26 0.79 -0.75 4.32 4.63 2disA1 LYS 50 HB2 0.03 -0.06 0.08 -0.04 1.87 1.88 2disA1 LYS 50 HB3 0.04 0.01 0.06 -0.04 1.79 1.85 2disA1 LYS 50 HG2 0.02 0.05 0.15 -0.04 1.46 1.64 2disA1 LYS 50 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 2disA1 LYS 50 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2disA1 LYS 50 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 2disA1 LYS 50 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2disA1 LYS 50 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 2disA1 ASN 51 H 0.01 -0.01 -0.36 -0.55 8.53 7.62 2disA1 ASN 51 HA 0.01 0.01 0.25 -0.75 4.76 4.27 2disA1 ASN 51 HB2 0.01 0.22 0.08 -0.04 2.88 3.16 2disA1 ASN 51 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 2disA1 ASN 51 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 2disA1 ASN 51 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 2disA1 ARG 52 H 0.03 0.05 0.01 -0.55 8.46 8.00 2disA1 ARG 52 HA 0.04 0.13 0.66 -0.75 4.34 4.42 2disA1 ARG 52 HB2 0.07 0.05 0.22 -0.04 1.90 2.20 2disA1 ARG 52 HB3 0.08 -0.01 0.07 -0.04 1.80 1.90 2disA1 ARG 52 HG2 0.05 0.11 -0.12 -0.04 1.67 1.66 2disA1 ARG 52 HG3 0.05 -0.17 0.05 -0.04 1.67 1.56 2disA1 ARG 52 HD2 0.12 0.22 0.11 -0.04 3.22 3.64 2disA1 ARG 52 HD3 0.07 -0.01 0.00 -0.04 3.22 3.24 2disA1 GLY 53 H 0.05 0.17 0.13 -0.55 8.43 8.24 2disA1 GLY 53 HA2 0.02 0.25 0.91 -0.51 4.01 4.68 2disA1 GLY 53 HA3 0.04 0.03 0.46 -0.51 4.01 4.03 2disA1 PHE 54 H 0.08 0.33 -0.10 -0.55 8.34 8.10 2disA1 PHE 54 HA -0.17 0.16 0.66 -0.75 4.62 4.51 2disA1 PHE 54 HB2 -0.30 0.02 0.15 -0.04 3.15 2.98 2disA1 PHE 54 HB3 -0.20 -0.11 -0.14 -0.04 3.06 2.57 2disA1 PHE 54 HD2 -0.77 -0.07 -0.48 -0.04 7.28 5.92 2disA1 PHE 54 HE2 -1.56 -0.16 -0.14 -0.04 7.38 5.48 2disA1 PHE 54 HZ -3.30 -0.06 -0.14 -0.04 7.32 3.77 2disA1 ALA 55 H -2.01 0.75 0.36 -0.55 8.40 6.95 2disA1 ALA 55 HA -0.49 0.04 0.73 -0.75 4.34 3.86 2disA1 ALA 55 HB3 -0.26 0.02 -0.09 -0.04 1.41 1.04 2disA1 PHE 56 H -0.08 0.73 0.40 -0.55 8.34 8.84 2disA1 PHE 56 HA -0.16 0.30 1.06 -0.75 4.62 5.07 2disA1 PHE 56 HB2 0.13 0.06 0.12 -0.04 3.15 3.42 2disA1 PHE 56 HB3 0.10 -0.05 -0.05 -0.04 3.06 3.01 2disA1 PHE 56 HD2 0.19 -0.00 -0.15 -0.04 7.28 7.27 2disA1 PHE 56 HE2 -0.26 -0.00 -0.14 -0.04 7.38 6.93 2disA1 PHE 56 HZ 0.00 0.05 -0.10 -0.04 7.32 7.23 2disA1 VAL 57 H 0.21 0.44 0.27 -0.55 8.24 8.62 2disA1 VAL 57 HA -0.03 0.18 1.10 -0.75 4.13 4.62 2disA1 VAL 57 HB 0.15 -0.06 0.12 -0.04 2.12 2.29 2disA1 VAL 57 HG13 -0.38 0.02 -0.15 -0.04 0.97 0.42 2disA1 VAL 57 HG23 -0.06 0.05 -0.24 -0.04 0.95 0.67 2disA1 GLU 58 H -0.05 0.69 0.37 -0.55 8.60 9.06 2disA1 GLU 58 HA 0.10 0.28 0.95 -0.75 4.29 4.87 2disA1 GLU 58 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 2disA1 GLU 58 HB3 -0.02 -0.13 0.12 -0.04 1.99 1.93 2disA1 GLU 58 HG2 0.05 0.13 0.01 -0.04 2.34 2.49 2disA1 GLU 58 HG3 0.03 -0.04 -0.11 -0.04 2.34 2.18 2disA1 TYR 59 H 0.24 0.70 0.32 -0.55 8.29 9.00 2disA1 TYR 59 HA 0.03 0.05 1.09 -0.75 4.56 4.97 2disA1 TYR 59 HB2 0.05 -0.03 -0.05 -0.04 3.06 2.99 2disA1 TYR 59 HB3 0.04 0.01 -0.16 -0.04 2.98 2.84 2disA1 TYR 59 HD2 0.04 0.04 -0.44 -0.04 7.15 6.74 2disA1 TYR 59 HE2 0.00 0.01 -0.28 -0.04 6.85 6.54 2disA1 GLU 60 H 0.08 0.29 0.16 -0.55 8.60 8.59 2disA1 GLU 60 HA 0.06 0.04 0.36 -0.75 4.29 4.00 2disA1 GLU 60 HB2 0.05 0.02 0.01 -0.04 2.09 2.12 2disA1 GLU 60 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 2disA1 GLU 60 HG2 0.08 0.20 0.11 -0.04 2.34 2.68 2disA1 GLU 60 HG3 0.08 -0.07 0.06 -0.04 2.34 2.36 2disA1 SER 61 H 0.13 0.16 -0.09 -0.55 8.46 8.12 2disA1 SER 61 HA 0.10 0.17 0.73 -0.75 4.49 4.74 2disA1 SER 61 HB2 0.08 0.11 0.10 -0.04 3.95 4.20 2disA1 SER 61 HB3 0.10 -0.11 0.19 -0.04 3.93 4.07 2disA1 HIS 62 H 0.18 0.26 0.19 -0.55 8.41 8.49 2disA1 HIS 62 HA 0.10 0.12 0.32 -0.75 4.63 4.41 2disA1 HIS 62 HB2 0.04 0.09 0.15 -0.04 3.26 3.49 2disA1 HIS 62 HB3 0.04 -0.04 0.06 -0.04 3.20 3.22 2disA1 HIS 62 HD2 -0.00 0.07 0.02 -0.04 6.97 7.01 2disA1 HIS 62 HE1 -0.21 -0.01 0.02 -0.04 7.75 7.51 2disA1 ARG 63 H 0.16 0.03 -0.45 -0.55 8.46 7.64 2disA1 ARG 63 HA 0.18 0.13 0.62 -0.75 4.34 4.52 2disA1 ARG 63 HB2 0.07 0.05 0.04 -0.04 1.90 2.02 2disA1 ARG 63 HB3 0.07 0.00 0.03 -0.04 1.80 1.86 2disA1 ARG 63 HG2 0.04 0.07 -0.05 -0.04 1.67 1.69 2disA1 ARG 63 HG3 0.05 -0.07 -0.15 -0.04 1.67 1.46 2disA1 ARG 63 HD2 0.06 0.04 -0.03 -0.04 3.22 3.24 2disA1 ARG 63 HD3 0.10 -0.03 0.05 -0.04 3.22 3.29 2disA1 ALA 64 H 0.09 0.02 -0.11 -0.55 8.40 7.85 2disA1 ALA 64 HA 0.01 0.09 0.30 -0.75 4.34 3.99 2disA1 ALA 64 HB3 0.18 0.05 0.11 -0.04 1.41 1.71 2disA1 ALA 65 H -0.04 0.17 -1.01 -0.55 8.40 6.98 2disA1 ALA 65 HA -1.19 0.15 0.59 -0.75 4.34 3.14 2disA1 ALA 65 HB3 -0.09 0.03 -0.13 -0.04 1.41 1.18 2disA1 ALA 66 H 0.14 0.22 0.09 -0.55 8.40 8.30 2disA1 ALA 66 HA 0.11 0.05 0.46 -0.75 4.34 4.21 2disA1 ALA 66 HB3 0.37 0.02 0.16 -0.04 1.41 1.92 2disA1 MET 67 H -0.01 0.71 -0.12 -0.55 8.47 8.50 2disA1 MET 67 HA -0.02 0.12 0.63 -0.75 4.52 4.50 2disA1 MET 67 HB2 -0.01 0.02 0.04 -0.04 2.15 2.17 2disA1 MET 67 HB3 0.01 -0.05 -0.01 -0.04 2.03 1.94 2disA1 MET 67 HG2 -0.00 0.04 -0.32 -0.04 2.63 2.30 2disA1 MET 67 HG3 -0.04 0.15 -0.30 -0.04 2.56 2.33 2disA1 MET 67 HE3 0.01 0.03 -0.03 -0.04 2.10 2.07 2disA1 ALA 68 H -0.19 0.12 -0.68 -0.55 8.40 7.09 2disA1 ALA 68 HA -0.09 0.14 0.58 -0.75 4.34 4.21 2disA1 ALA 68 HB3 -0.32 -0.01 0.10 -0.04 1.41 1.14 2disA1 ARG 69 H -0.23 0.30 -0.29 -0.55 8.46 7.69 2disA1 ARG 69 HA -0.17 0.11 0.58 -0.75 4.34 4.11 2disA1 ARG 69 HB2 -0.34 0.01 -0.05 -0.04 1.90 1.48 2disA1 ARG 69 HB3 -0.43 -0.01 0.00 -0.04 1.80 1.32 2disA1 ARG 69 HG2 -0.48 0.18 0.20 -0.04 1.67 1.53 2disA1 ARG 69 HG3 -0.24 -0.03 0.12 -0.04 1.67 1.48 2disA1 ARG 69 HD2 -0.53 -0.01 -0.07 -0.04 3.22 2.57 2disA1 ARG 69 HD3 -1.64 -0.07 -0.05 -0.04 3.22 1.41 2disA1 ARG 70 H -0.12 0.25 -0.18 -0.55 8.46 7.86 2disA1 ARG 70 HA -0.06 0.05 0.40 -0.75 4.34 3.97 2disA1 ARG 70 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 2disA1 ARG 70 HB3 -0.04 0.06 0.16 -0.04 1.80 1.94 2disA1 ARG 70 HG2 -0.04 0.10 0.04 -0.04 1.67 1.72 2disA1 ARG 70 HG3 -0.03 0.05 -0.37 -0.04 1.67 1.28 2disA1 ARG 70 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 2disA1 ARG 70 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 2disA1 LYS 71 H -0.08 0.04 -1.16 -0.55 8.42 6.67 2disA1 LYS 71 HA -0.04 0.14 0.72 -0.75 4.32 4.39 2disA1 LYS 71 HB2 -0.04 0.03 0.03 -0.04 1.87 1.85 2disA1 LYS 71 HB3 -0.05 0.17 0.02 -0.04 1.79 1.89 2disA1 LYS 71 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.34 2disA1 LYS 71 HG3 -0.03 -0.06 0.09 -0.04 1.46 1.42 2disA1 LYS 71 HD2 -0.02 -0.10 0.05 -0.04 1.69 1.58 2disA1 LYS 71 HD3 -0.03 0.18 0.15 -0.04 1.68 1.94 2disA1 LYS 71 HE2 -0.03 0.06 0.11 -0.04 2.99 3.09 2disA1 LYS 71 HE3 -0.03 -0.11 0.04 -0.04 2.99 2.85 2disA1 LEU 72 H -0.07 0.23 -0.05 -0.55 8.37 7.94 2disA1 LEU 72 HA -0.04 0.06 0.90 -0.75 4.35 4.51 2disA1 LEU 72 HB2 -0.06 -0.02 -0.01 -0.04 1.64 1.52 2disA1 LEU 72 HB3 -0.05 0.06 0.08 -0.04 1.64 1.68 2disA1 LEU 72 HG -0.06 0.13 -0.01 -0.04 1.64 1.66 2disA1 LEU 72 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2disA1 LEU 72 HD23 -0.06 0.04 -0.16 -0.04 0.89 0.67 2disA1 MET 73 H -0.06 0.37 0.04 -0.55 8.47 8.27 2disA1 MET 73 HA -0.05 -0.02 0.51 -0.75 4.52 4.20 2disA1 MET 73 HB2 -0.07 0.10 0.11 -0.04 2.15 2.25 2disA1 MET 73 HB3 -0.04 0.03 0.04 -0.04 2.03 2.01 2disA1 MET 73 HG2 -0.09 0.05 0.08 -0.04 2.63 2.63 2disA1 MET 73 HG3 -0.06 -0.06 -0.01 -0.04 2.56 2.39 2disA1 MET 73 HE3 -0.02 0.03 0.10 -0.04 2.10 2.17 2disA1 PRO 74 HA -0.01 0.08 0.38 -0.51 4.44 4.37 2disA1 PRO 74 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 2disA1 PRO 74 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 2disA1 PRO 74 HG2 -0.02 -0.04 -0.13 -0.04 2.03 1.80 2disA1 PRO 74 HG3 -0.02 0.09 0.00 -0.04 2.03 2.06 2disA1 PRO 74 HD2 -0.04 -0.06 -0.53 -0.04 3.68 3.01 2disA1 PRO 74 HD3 -0.03 0.15 0.01 -0.04 3.65 3.74 2disA1 GLY 75 H -0.02 0.28 -1.02 -0.55 8.43 7.12 2disA1 GLY 75 HA2 -0.02 0.23 0.37 -0.51 4.01 4.08 2disA1 GLY 75 HA3 -0.01 0.03 0.44 -0.51 4.01 3.96 2disA1 ARG 76 H -0.02 0.07 -0.27 -0.55 8.46 7.68 2disA1 ARG 76 HA -0.02 0.09 0.41 -0.75 4.34 4.07 2disA1 ARG 76 HB2 -0.03 0.13 0.09 -0.04 1.90 2.05 2disA1 ARG 76 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2disA1 ARG 76 HG2 -0.02 -0.03 -0.16 -0.04 1.67 1.42 2disA1 ARG 76 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 2disA1 ARG 76 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2disA1 ARG 76 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.17 2disA1 ILE 77 H -0.04 0.08 -0.11 -0.55 8.25 7.64 2disA1 ILE 77 HA -0.05 0.13 0.90 -0.75 4.18 4.40 2disA1 ILE 77 HB -0.06 -0.02 0.06 -0.04 1.89 1.83 2disA1 ILE 77 HG12 -0.05 0.02 -0.02 -0.04 1.49 1.40 2disA1 ILE 77 HG13 -0.04 0.03 -0.13 -0.04 1.21 1.03 2disA1 ILE 77 HG23 -0.10 0.01 -0.11 -0.04 0.93 0.69 2disA1 ILE 77 HD13 -0.04 -0.05 -0.04 -0.04 0.88 0.71 2disA1 GLN 78 H -0.06 0.14 0.12 -0.55 8.47 8.13 2disA1 GLN 78 HA -0.04 0.24 0.89 -0.75 4.36 4.70 2disA1 GLN 78 HB2 -0.02 -0.10 -0.11 -0.04 2.15 1.89 2disA1 GLN 78 HB3 0.02 0.06 -0.42 -0.04 2.02 1.64 2disA1 GLN 78 HG2 -0.00 0.02 -0.24 -0.04 2.40 2.14 2disA1 GLN 78 HG3 -0.02 0.05 -0.33 -0.04 2.39 2.05 2disA1 GLN 78 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.80 2disA1 GLN 78 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 2disA1 LEU 79 H -0.04 0.73 0.17 -0.55 8.37 8.69 2disA1 LEU 79 HA -0.59 0.13 0.92 -0.75 4.35 4.06 2disA1 LEU 79 HB2 -0.13 0.12 0.10 -0.04 1.64 1.68 2disA1 LEU 79 HB3 -1.91 -0.06 -0.05 -0.04 1.64 -0.42 2disA1 LEU 79 HG -0.24 0.05 -0.22 -0.04 1.64 1.19 2disA1 LEU 79 HD13 -0.22 -0.01 -0.18 -0.04 0.93 0.48 2disA1 LEU 79 HD23 -0.53 0.00 -0.18 -0.04 0.89 0.14 2disA1 TRP 80 H -0.49 0.24 0.13 -0.55 7.97 7.29 2disA1 TRP 80 HA -0.01 0.04 0.31 -0.75 4.62 4.21 2disA1 TRP 80 HB2 -0.18 0.19 0.10 -0.04 3.23 3.30 2disA1 TRP 80 HB3 -0.08 -0.01 0.16 -0.04 3.23 3.26 2disA1 TRP 80 HD1 -0.04 0.03 0.00 -0.04 7.22 7.16 2disA1 TRP 80 HE1 -0.05 -0.01 -0.06 -0.04 10.20 10.04 2disA1 TRP 80 HE3 -0.14 0.27 -0.18 -0.04 7.59 7.51 2disA1 TRP 80 HZ2 -0.06 -0.06 -0.35 -0.04 7.44 6.92 2disA1 TRP 80 HZ3 -0.09 0.05 -0.12 -0.04 7.13 6.92 2disA1 TRP 80 HH2 -0.09 -0.05 -0.18 -0.04 7.19 6.83 2disA1 GLY 81 H 0.06 0.09 -0.52 -0.55 8.43 7.52 2disA1 GLY 81 HA2 0.08 0.01 0.17 -0.51 4.01 3.76 2disA1 GLY 81 HA3 0.17 0.12 0.48 -0.51 4.01 4.27 2disA1 HIS 82 H 0.33 0.37 -0.66 -0.55 8.41 7.91 2disA1 HIS 82 HA 0.06 0.10 0.84 -0.75 4.63 4.87 2disA1 HIS 82 HB2 0.24 0.16 0.15 -0.04 3.26 3.77 2disA1 HIS 82 HB3 0.11 0.11 -0.01 -0.04 3.20 3.36 2disA1 HIS 82 HD2 0.06 -0.02 -0.10 -0.04 6.97 6.86 2disA1 HIS 82 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.70 2disA1 GLN 83 H 0.04 0.08 0.15 -0.55 8.47 8.19 2disA1 GLN 83 HA 0.03 0.04 0.46 -0.75 4.36 4.13 2disA1 GLN 83 HB2 0.01 -0.01 0.12 -0.04 2.15 2.22 2disA1 GLN 83 HB3 0.03 -0.05 0.12 -0.04 2.02 2.07 2disA1 GLN 83 HG2 0.02 0.02 -0.19 -0.04 2.40 2.21 2disA1 GLN 83 HG3 0.01 0.08 0.10 -0.04 2.39 2.54 2disA1 GLN 83 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 2disA1 GLN 83 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 2disA1 ILE 84 H 0.01 0.22 0.30 -0.55 8.25 8.23 2disA1 ILE 84 HA 0.04 0.33 1.03 -0.75 4.18 4.82 2disA1 ILE 84 HB -0.02 -0.06 -0.05 -0.04 1.89 1.72 2disA1 ILE 84 HG12 -0.08 -0.12 -0.08 -0.04 1.49 1.17 2disA1 ILE 84 HG13 -0.02 -0.04 0.26 -0.04 1.21 1.37 2disA1 ILE 84 HG23 0.03 0.06 -0.28 -0.04 0.93 0.70 2disA1 ILE 84 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.72 2disA1 ALA 85 H 0.03 0.55 0.37 -0.55 8.40 8.81 2disA1 ALA 85 HA 0.01 0.27 0.98 -0.75 4.34 4.85 2disA1 ALA 85 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 2disA1 VAL 86 H -0.01 0.25 0.15 -0.55 8.24 8.08 2disA1 VAL 86 HA 0.05 0.43 1.07 -0.75 4.13 4.92 2disA1 VAL 86 HB -0.14 -0.06 -0.03 -0.04 2.12 1.84 2disA1 VAL 86 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.68 2disA1 VAL 86 HG23 -0.11 0.02 0.05 -0.04 0.95 0.87 2disA1 ASP 87 H 0.20 0.51 0.36 -0.55 8.40 8.93 2disA1 ASP 87 HA -0.06 0.19 0.92 -0.75 4.63 4.93 2disA1 ASP 87 HB2 0.05 0.04 -0.15 -0.04 2.71 2.60 2disA1 ASP 87 HB3 -0.07 -0.03 -0.04 -0.04 2.70 2.52 2disA1 TRP 88 H 0.12 0.19 0.12 -0.55 7.97 7.85 2disA1 TRP 88 HA 0.08 -0.01 0.57 -0.75 4.62 4.50 2disA1 TRP 88 HB2 0.01 0.01 0.18 -0.04 3.23 3.39 2disA1 TRP 88 HB3 0.03 0.16 -0.01 -0.04 3.23 3.37 2disA1 TRP 88 HD1 0.02 0.02 0.05 -0.04 7.22 7.26 2disA1 TRP 88 HE1 0.02 0.01 0.02 -0.04 10.20 10.21 2disA1 TRP 88 HE3 0.06 -0.03 0.10 -0.04 7.59 7.68 2disA1 TRP 88 HZ2 0.03 -0.01 0.05 -0.04 7.44 7.48 2disA1 TRP 88 HZ3 -0.01 -0.04 -0.06 -0.04 7.13 6.99 2disA1 TRP 88 HH2 0.03 -0.04 -0.04 -0.04 7.19 7.11 2disA1 ALA 89 H 0.48 0.19 0.32 -0.55 8.40 8.85 2disA1 ALA 89 HA 0.32 0.03 0.28 -0.75 4.34 4.21 2disA1 ALA 89 HB3 0.40 0.03 0.08 -0.04 1.41 1.87 2disA1 GLU 90 H 0.20 0.03 0.00 -0.55 8.60 8.28 2disA1 GLU 90 HA 0.05 0.06 0.33 -0.75 4.29 3.96 2disA1 GLU 90 HB2 -0.03 -0.04 -0.13 -0.04 2.09 1.84 2disA1 GLU 90 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 2disA1 GLU 90 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.27 2disA1 GLU 90 HG3 -0.15 -0.02 -0.00 -0.04 2.34 2.13 2disA1 PRO 91 HA 0.02 0.15 0.47 -0.51 4.44 4.57 2disA1 PRO 91 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 2disA1 PRO 91 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 2disA1 PRO 91 HG2 0.00 -0.06 0.12 -0.04 2.03 2.04 2disA1 PRO 91 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2disA1 PRO 91 HD2 0.01 0.03 0.15 -0.04 3.68 3.83 2disA1 PRO 91 HD3 0.03 0.24 0.19 -0.04 3.65 4.07 2disA1 GLU 92 H -0.01 0.14 -0.11 -0.55 8.60 8.07 2disA1 GLU 92 HA -0.05 0.09 0.59 -0.75 4.29 4.17 2disA1 GLU 92 HB2 -0.02 -0.07 0.01 -0.04 2.09 1.97 2disA1 GLU 92 HB3 -0.02 0.05 0.01 -0.04 1.99 1.98 2disA1 GLU 92 HG2 -0.02 0.07 0.13 -0.04 2.34 2.47 2disA1 GLU 92 HG3 -0.01 -0.01 -0.46 -0.04 2.34 1.82 2disA1 ILE 93 H -0.07 0.13 0.03 -0.55 8.25 7.79 2disA1 ILE 93 HA -0.03 0.26 0.69 -0.75 4.18 4.34 2disA1 ILE 93 HB -0.05 -0.10 0.05 -0.04 1.89 1.75 2disA1 ILE 93 HG12 -0.07 0.06 0.01 -0.04 1.49 1.44 2disA1 ILE 93 HG13 -0.06 -0.03 -0.14 -0.04 1.21 0.94 2disA1 ILE 93 HG23 -0.01 0.06 0.09 -0.04 0.93 1.02 2disA1 ILE 93 HD13 -0.17 0.02 -0.03 -0.04 0.88 0.66 2disA1 ASP 94 H -0.02 0.18 0.12 -0.55 8.40 8.13 2disA1 ASP 94 HA -0.02 0.21 0.69 -0.75 4.63 4.75 2disA1 ASP 94 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 2disA1 ASP 94 HB3 -0.01 0.08 0.17 -0.04 2.70 2.90 2disA1 VAL 95 H -0.04 0.10 -0.72 -0.55 8.24 7.03 2disA1 VAL 95 HA -0.04 0.33 0.17 -0.75 4.13 3.83 2disA1 VAL 95 HB -0.07 0.03 -0.06 -0.04 2.12 1.98 2disA1 VAL 95 HG13 -0.08 0.00 -0.01 -0.04 0.97 0.85 2disA1 VAL 95 HG23 -0.07 0.04 -0.09 -0.04 0.95 0.78 2disA1 ASP 96 H -0.04 0.12 -0.21 -0.55 8.40 7.73 2disA1 ASP 96 HA -0.03 0.04 0.25 -0.75 4.63 4.14 2disA1 ASP 96 HB2 -0.02 -0.02 -0.04 -0.04 2.71 2.59 2disA1 ASP 96 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 2disA1 GLU 97 H -0.02 0.03 -0.57 -0.55 8.60 7.49 2disA1 GLU 97 HA -0.02 0.11 0.63 -0.75 4.29 4.26 2disA1 GLU 97 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.02 2disA1 GLU 97 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 2disA1 GLU 97 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 2disA1 GLU 97 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 2disA1 ASP 98 H -0.02 0.38 0.10 -0.55 8.40 8.31 2disA1 ASP 98 HA -0.02 0.10 0.98 -0.75 4.63 4.94 2disA1 ASP 98 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.80 2disA1 ASP 98 HB3 -0.01 0.04 0.01 -0.04 2.70 2.69 2disA1 VAL 99 H -0.03 0.07 0.13 -0.55 8.24 7.87 2disA1 VAL 99 HA -0.05 0.14 0.91 -0.75 4.13 4.37 2disA1 VAL 99 HB -0.05 0.25 -0.09 -0.04 2.12 2.19 2disA1 VAL 99 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.79 2disA1 VAL 99 HG23 -0.09 -0.03 0.01 -0.04 0.95 0.80 2disA1 MET 100 H -0.03 -0.03 0.13 -0.55 8.47 8.00 2disA1 MET 100 HA -0.04 0.18 0.82 -0.75 4.52 4.72 2disA1 MET 100 HB2 -0.02 0.05 0.05 -0.04 2.15 2.18 2disA1 MET 100 HB3 -0.02 -0.06 0.13 -0.04 2.03 2.04 2disA1 MET 100 HG2 -0.03 0.04 -0.09 -0.04 2.63 2.51 2disA1 MET 100 HG3 -0.03 0.00 -0.02 -0.04 2.56 2.47 2disA1 MET 100 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 2disA1 GLU 101 H -0.02 0.12 0.12 -0.55 8.60 8.27 2disA1 GLU 101 HA -0.01 0.03 0.29 -0.75 4.29 3.85 2disA1 GLU 101 HB2 -0.01 0.02 -0.30 -0.04 2.09 1.75 2disA1 GLU 101 HB3 -0.01 0.03 0.16 -0.04 1.99 2.14 2disA1 GLU 101 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 2disA1 GLU 101 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 2disA1 THR 102 H -0.02 -0.02 -0.35 -0.55 8.28 7.35 2disA1 THR 102 HA -0.00 0.09 0.24 -0.75 4.39 3.96 2disA1 THR 102 HB 0.02 0.03 -0.10 -0.04 4.32 4.24 2disA1 THR 102 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.03 2disA1 VAL 103 H 0.01 0.20 0.22 -0.55 8.24 8.11 2disA1 VAL 103 HA 0.01 0.15 0.90 -0.75 4.13 4.43 2disA1 VAL 103 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 2disA1 VAL 103 HG13 0.01 -0.06 -0.12 -0.04 0.97 0.75 2disA1 VAL 103 HG23 0.00 0.09 -0.15 -0.04 0.95 0.85 2disA1 SER 104 H 0.01 0.20 0.01 -0.55 8.46 8.14 2disA1 SER 104 HA 0.01 0.23 0.90 -0.75 4.49 4.87 2disA1 SER 104 HB2 0.02 0.02 -0.06 -0.04 3.95 3.89 2disA1 SER 104 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 2disA1 GLY 105 H 0.01 0.21 -0.36 -0.55 8.43 7.74 2disA1 GLY 105 HA2 0.01 0.08 0.36 -0.51 4.01 3.94 2disA1 GLY 105 HA3 0.01 0.10 0.51 -0.51 4.01 4.12 2disA1 PRO 106 HA 0.00 0.13 0.28 -0.51 4.44 4.33 2disA1 PRO 106 HB2 0.00 0.06 0.00 -0.04 2.28 2.30 2disA1 PRO 106 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2disA1 PRO 106 HG2 0.00 0.06 -0.06 -0.04 2.03 1.99 2disA1 PRO 106 HG3 0.00 0.06 0.02 -0.04 2.03 2.08 2disA1 PRO 106 HD2 0.00 0.12 0.12 -0.04 3.68 3.89 2disA1 PRO 106 HD3 0.00 0.12 0.10 -0.04 3.65 3.83 2disA1 SER 107 H 0.00 -0.02 -0.89 -0.55 8.46 7.00 2disA1 SER 107 HA 0.00 0.02 0.27 -0.75 4.49 4.02 2disA1 SER 107 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2disA1 SER 107 HB3 0.00 0.01 0.03 -0.04 3.93 3.92 2disA1 SER 108 H 0.00 0.18 -0.29 -0.55 8.46 7.81 2disA1 SER 108 HA 0.00 0.17 0.96 -0.75 4.49 4.86 2disA1 SER 108 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 2disA1 SER 108 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.80 2disA1 GLY 109 H 0.00 0.19 0.02 -0.55 8.43 8.09 2disA1 GLY 109 HA2 0.00 0.11 0.21 -0.51 4.01 3.83 2disA1 GLY 109 HA3 -0.00 0.03 0.19 -0.51 4.01 3.72