============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 10 1.000 -9.636 35.957 55.088 -99.200 -91.000 HIS 21 0.900 -33.748 39.929 48.977 -99.200 -91.000 TRP 27 1.040 -16.421 39.258 57.188 -99.200 -91.000 TRP6 27 1.020 -15.582 38.066 59.046 -99.200 -91.000 TYR 64 0.840 2.026 35.928 65.684 -99.200 -91.000 TYR 74 0.840 -9.663 37.598 40.866 -99.200 -91.000 PHE 92 1.000 -15.613 48.285 52.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shsC1 THR 33 HA -0.01 -0.00 0.16 -0.75 4.39 3.79 1shsC1 THR 33 HB -0.01 -0.01 0.06 -0.04 4.32 4.31 1shsC1 THR 33 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1shsC1 GLY 34 H -0.01 0.18 0.06 -0.55 8.43 8.12 1shsC1 GLY 34 HA2 -0.02 -0.07 0.31 -0.51 4.01 3.72 1shsC1 GLY 34 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.73 1shsC1 ILE 35 H -0.02 0.20 0.14 -0.55 8.25 8.02 1shsC1 ILE 35 HA -0.03 0.47 0.75 -0.75 4.18 4.61 1shsC1 ILE 35 HB -0.03 -0.06 0.16 -0.04 1.89 1.91 1shsC1 ILE 35 HG12 -0.03 -0.09 0.02 -0.04 1.49 1.34 1shsC1 ILE 35 HG13 -0.02 0.26 -0.17 -0.04 1.21 1.24 1shsC1 ILE 35 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1shsC1 ILE 35 HD13 -0.02 0.07 -0.03 -0.04 0.88 0.86 1shsC1 GLN 36 H -0.03 0.26 0.24 -0.55 8.47 8.40 1shsC1 GLN 36 HA -0.03 0.19 1.11 -0.75 4.36 4.88 1shsC1 GLN 36 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.18 1shsC1 GLN 36 HB3 -0.03 0.07 -0.00 -0.04 2.02 2.01 1shsC1 GLN 36 HG2 -0.02 0.07 -0.03 -0.04 2.40 2.38 1shsC1 GLN 36 HG3 -0.02 -0.05 -0.23 -0.04 2.39 2.05 1shsC1 GLN 36 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.86 1shsC1 GLN 36 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.65 1shsC1 ILE 37 H -0.04 0.19 0.20 -0.55 8.25 8.05 1shsC1 ILE 37 HA -0.05 0.23 0.98 -0.75 4.18 4.59 1shsC1 ILE 37 HB -0.04 -0.00 0.01 -0.04 1.89 1.81 1shsC1 ILE 37 HG12 -0.04 0.00 0.02 -0.04 1.49 1.43 1shsC1 ILE 37 HG13 -0.05 0.01 -0.02 -0.04 1.21 1.12 1shsC1 ILE 37 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.83 1shsC1 ILE 37 HD13 -0.04 -0.00 -0.26 -0.04 0.88 0.53 1shsC1 SER 38 H -0.07 0.31 0.28 -0.55 8.46 8.43 1shsC1 SER 38 HA -0.05 0.03 0.50 -0.75 4.49 4.22 1shsC1 SER 38 HB2 -0.05 -0.03 0.15 -0.04 3.95 3.98 1shsC1 SER 38 HB3 -0.05 0.13 -0.41 -0.04 3.93 3.56 1shsC1 GLY 39 H -0.04 0.31 0.27 -0.55 8.43 8.43 1shsC1 GLY 39 HA2 -0.25 -0.04 0.29 -0.51 4.01 3.51 1shsC1 GLY 39 HA3 -0.19 0.31 0.73 -0.51 4.01 4.35 1shsC1 LYS 40 H 0.55 0.26 0.29 -0.55 8.42 8.97 1shsC1 LYS 40 HA 0.12 0.17 1.01 -0.75 4.32 4.86 1shsC1 LYS 40 HB2 0.09 -0.04 0.15 -0.04 1.87 2.02 1shsC1 LYS 40 HB3 0.22 -0.03 -0.09 -0.04 1.79 1.84 1shsC1 LYS 40 HG2 -0.05 -0.05 -0.01 -0.04 1.46 1.31 1shsC1 LYS 40 HG3 0.01 0.09 -0.17 -0.04 1.46 1.35 1shsC1 LYS 40 HD2 -0.04 0.08 0.01 -0.04 1.69 1.69 1shsC1 LYS 40 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1shsC1 LYS 40 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1shsC1 LYS 40 HE3 -0.30 -0.00 -0.08 -0.04 2.99 2.57 1shsC1 GLY 41 H 0.09 0.05 0.15 -0.55 8.43 8.16 1shsC1 GLY 41 HA2 0.10 -0.04 0.36 -0.51 4.01 3.92 1shsC1 GLY 41 HA3 0.09 0.18 0.57 -0.51 4.01 4.34 1shsC1 PHE 42 H 0.25 0.13 0.10 -0.55 8.34 8.27 1shsC1 PHE 42 HA 0.05 0.01 0.52 -0.75 4.62 4.44 1shsC1 PHE 42 HB2 0.05 -0.06 0.11 -0.04 3.15 3.21 1shsC1 PHE 42 HB3 0.06 0.05 0.19 -0.04 3.06 3.31 1shsC1 PHE 42 HD2 0.08 0.01 -0.01 -0.04 7.28 7.32 1shsC1 PHE 42 HE2 0.15 -0.01 0.00 -0.04 7.38 7.48 1shsC1 PHE 42 HZ 0.27 -0.02 0.01 -0.04 7.32 7.54 1shsC1 MET 43 H -0.33 0.08 0.03 -0.55 8.47 7.70 1shsC1 MET 43 HA -0.25 0.32 0.64 -0.75 4.52 4.47 1shsC1 MET 43 HB2 0.00 0.07 -0.57 -0.04 2.15 1.61 1shsC1 MET 43 HB3 -0.05 -0.05 -0.05 -0.04 2.03 1.83 1shsC1 MET 43 HG2 -0.02 -0.06 -0.25 -0.04 2.63 2.26 1shsC1 MET 43 HG3 0.04 0.12 -0.15 -0.04 2.56 2.53 1shsC1 MET 43 HE3 0.07 0.03 -0.29 -0.04 2.10 1.87 1shsC1 PRO 44 HA -0.29 -0.02 0.46 -0.51 4.44 4.09 1shsC1 PRO 44 HB2 -0.64 -0.01 0.13 -0.04 2.28 1.71 1shsC1 PRO 44 HB3 -0.46 0.04 0.10 -0.04 2.02 1.67 1shsC1 PRO 44 HG2 -0.04 0.04 0.09 -0.04 2.03 2.08 1shsC1 PRO 44 HG3 -0.52 0.01 0.09 -0.04 2.03 1.56 1shsC1 PRO 44 HD2 -0.38 0.27 0.18 -0.04 3.68 3.71 1shsC1 PRO 44 HD3 -1.89 0.04 0.00 -0.04 3.65 1.75 1shsC1 ILE 45 H -0.18 0.04 0.27 -0.55 8.25 7.84 1shsC1 ILE 45 HA -0.11 0.33 0.93 -0.75 4.18 4.58 1shsC1 ILE 45 HB -0.10 -0.03 0.13 -0.04 1.89 1.84 1shsC1 ILE 45 HG12 -0.05 -0.05 -0.07 -0.04 1.49 1.28 1shsC1 ILE 45 HG13 -0.05 -0.03 -0.05 -0.04 1.21 1.04 1shsC1 ILE 45 HG23 -0.07 -0.05 -0.20 -0.04 0.93 0.57 1shsC1 ILE 45 HD13 -0.05 0.12 -0.14 -0.04 0.88 0.77 1shsC1 SER 46 H -0.08 0.37 0.26 -0.55 8.46 8.47 1shsC1 SER 46 HA -0.10 0.07 0.57 -0.75 4.49 4.27 1shsC1 SER 46 HB2 -0.12 0.06 -0.12 -0.04 3.95 3.73 1shsC1 SER 46 HB3 -0.07 -0.08 -0.06 -0.04 3.93 3.69 1shsC1 ILE 47 H -0.06 0.22 0.12 -0.55 8.25 7.99 1shsC1 ILE 47 HA -0.05 0.32 1.30 -0.75 4.18 4.99 1shsC1 ILE 47 HB -0.05 -0.01 0.14 -0.04 1.89 1.93 1shsC1 ILE 47 HG12 -0.05 0.06 -0.20 -0.04 1.49 1.26 1shsC1 ILE 47 HG13 -0.05 -0.08 -0.19 -0.04 1.21 0.84 1shsC1 ILE 47 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 1shsC1 ILE 47 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73 1shsC1 ILE 48 H -0.06 0.65 0.27 -0.55 8.25 8.56 1shsC1 ILE 48 HA -0.05 0.17 0.92 -0.75 4.18 4.47 1shsC1 ILE 48 HB -0.09 -0.11 0.08 -0.04 1.89 1.73 1shsC1 ILE 48 HG12 -0.04 -0.09 -0.41 -0.04 1.49 0.90 1shsC1 ILE 48 HG13 -0.04 -0.02 -0.14 -0.04 1.21 0.97 1shsC1 ILE 48 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.73 1shsC1 ILE 48 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 1shsC1 GLU 49 H -0.04 0.21 0.17 -0.55 8.60 8.39 1shsC1 GLU 49 HA -0.10 0.18 1.21 -0.75 4.29 4.83 1shsC1 GLU 49 HB2 -0.04 0.03 0.01 -0.04 2.09 2.04 1shsC1 GLU 49 HB3 -0.03 -0.05 0.13 -0.04 1.99 2.01 1shsC1 GLU 49 HG2 -0.00 -0.11 -0.15 -0.04 2.34 2.04 1shsC1 GLU 49 HG3 -0.00 0.33 -0.11 -0.04 2.34 2.51 1shsC1 GLY 50 H -0.08 0.63 0.29 -0.55 8.43 8.73 1shsC1 GLY 50 HA2 0.08 0.20 0.88 -0.51 4.01 4.67 1shsC1 GLY 50 HA3 0.30 -0.09 0.31 -0.51 4.01 4.03 1shsC1 ASP 51 H 0.09 0.09 0.16 -0.55 8.40 8.20 1shsC1 ASP 51 HA 0.04 0.19 0.55 -0.75 4.63 4.65 1shsC1 ASP 51 HB2 0.02 -0.08 0.17 -0.04 2.71 2.79 1shsC1 ASP 51 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 1shsC1 GLN 52 H 0.08 -0.02 -0.03 -0.55 8.47 7.96 1shsC1 GLN 52 HA 0.04 0.34 0.98 -0.75 4.36 4.96 1shsC1 GLN 52 HB2 -0.07 -0.06 0.05 -0.04 2.15 2.03 1shsC1 GLN 52 HB3 -0.02 0.01 0.16 -0.04 2.02 2.13 1shsC1 GLN 52 HG2 0.00 0.13 -0.07 -0.04 2.40 2.43 1shsC1 GLN 52 HG3 -0.01 -0.07 -0.21 -0.04 2.39 2.06 1shsC1 GLN 52 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 1shsC1 GLN 52 HE22 -0.00 0.05 0.00 -0.04 7.69 7.69 1shsC1 HIS 53 H 0.34 0.23 -0.20 -0.55 8.41 8.23 1shsC1 HIS 53 HA -0.00 0.10 0.69 -0.75 4.63 4.66 1shsC1 HIS 53 HB2 0.00 0.08 -0.13 -0.04 3.26 3.17 1shsC1 HIS 53 HB3 0.00 0.07 -0.34 -0.04 3.20 2.89 1shsC1 HIS 53 HD2 0.01 0.03 -0.20 -0.04 6.97 6.76 1shsC1 HIS 53 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.61 1shsC1 ILE 54 H -0.03 0.63 0.27 -0.55 8.25 8.57 1shsC1 ILE 54 HA -0.21 0.18 1.01 -0.75 4.18 4.40 1shsC1 ILE 54 HB -0.04 -0.03 0.01 -0.04 1.89 1.79 1shsC1 ILE 54 HG12 -0.05 0.03 0.02 -0.04 1.49 1.45 1shsC1 ILE 54 HG13 -0.03 -0.04 -0.53 -0.04 1.21 0.57 1shsC1 ILE 54 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.65 1shsC1 ILE 54 HD13 -0.02 0.00 -0.16 -0.04 0.88 0.66 1shsC1 LYS 55 H -0.19 0.76 0.38 -0.55 8.42 8.81 1shsC1 LYS 55 HA -0.07 0.33 1.04 -0.75 4.32 4.87 1shsC1 LYS 55 HB2 -0.18 -0.06 0.00 -0.04 1.87 1.59 1shsC1 LYS 55 HB3 -0.07 -0.07 0.01 -0.04 1.79 1.61 1shsC1 LYS 55 HG2 -0.01 0.05 -0.08 -0.04 1.46 1.39 1shsC1 LYS 55 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.27 1shsC1 LYS 55 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.50 1shsC1 LYS 55 HD3 0.01 0.01 -0.13 -0.04 1.68 1.53 1shsC1 LYS 55 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 1shsC1 LYS 55 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.87 1shsC1 VAL 56 H -0.01 0.56 0.33 -0.55 8.24 8.57 1shsC1 VAL 56 HA -0.03 0.31 1.10 -0.75 4.13 4.76 1shsC1 VAL 56 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 1shsC1 VAL 56 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.70 1shsC1 VAL 56 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.63 1shsC1 ILE 57 H -0.02 0.62 0.33 -0.55 8.25 8.63 1shsC1 ILE 57 HA 0.06 0.29 1.20 -0.75 4.18 4.97 1shsC1 ILE 57 HB -0.01 -0.05 0.08 -0.04 1.89 1.86 1shsC1 ILE 57 HG12 0.06 0.01 -0.08 -0.04 1.49 1.44 1shsC1 ILE 57 HG13 0.04 0.00 -0.16 -0.04 1.21 1.06 1shsC1 ILE 57 HG23 0.11 0.02 -0.24 -0.04 0.93 0.79 1shsC1 ILE 57 HD13 -0.00 -0.02 -0.18 -0.04 0.88 0.65 1shsC1 ALA 58 H 0.13 0.71 0.32 -0.55 8.40 9.01 1shsC1 ALA 58 HA 0.02 0.38 0.93 -0.75 4.34 4.92 1shsC1 ALA 58 HB3 0.06 -0.02 -0.16 -0.04 1.41 1.26 1shsC1 TRP 59 H 0.17 0.48 0.08 -0.55 7.97 8.15 1shsC1 TRP 59 HA 0.06 0.13 0.85 -0.75 4.62 4.91 1shsC1 TRP 59 HB2 -0.09 0.01 0.23 -0.04 3.23 3.34 1shsC1 TRP 59 HB3 0.06 -0.00 0.08 -0.04 3.23 3.33 1shsC1 TRP 59 HD1 0.02 0.01 -0.37 -0.04 7.22 6.84 1shsC1 TRP 59 HE1 0.01 -0.03 -0.11 -0.04 10.20 10.03 1shsC1 TRP 59 HE3 0.16 -0.00 0.02 -0.04 7.59 7.73 1shsC1 TRP 59 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.35 1shsC1 TRP 59 HZ3 0.12 -0.02 -0.00 -0.04 7.13 7.18 1shsC1 TRP 59 HH2 0.04 -0.03 -0.02 -0.04 7.19 7.15 1shsC1 LEU 60 H 0.26 0.62 0.23 -0.55 8.37 8.94 1shsC1 LEU 60 HA 0.18 0.28 0.87 -0.75 4.35 4.92 1shsC1 LEU 60 HB2 0.30 -0.08 -0.01 -0.04 1.64 1.82 1shsC1 LEU 60 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.63 1shsC1 LEU 60 HG 0.17 -0.03 -0.43 -0.04 1.64 1.31 1shsC1 LEU 60 HD13 -0.06 -0.02 -0.21 -0.04 0.93 0.60 1shsC1 LEU 60 HD23 0.08 0.08 -0.31 -0.04 0.89 0.70 1shsC1 PRO 61 HA 0.03 -0.08 0.46 -0.51 4.44 4.34 1shsC1 PRO 61 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1shsC1 PRO 61 HB3 -0.09 0.02 0.08 -0.04 2.02 1.98 1shsC1 PRO 61 HG2 0.17 0.06 0.03 -0.04 2.03 2.26 1shsC1 PRO 61 HG3 0.16 0.01 0.01 -0.04 2.03 2.17 1shsC1 PRO 61 HD2 0.27 0.37 -0.25 -0.04 3.68 4.03 1shsC1 PRO 61 HD3 0.13 0.03 -0.19 -0.04 3.65 3.57 1shsC1 GLY 62 H 0.05 0.05 0.15 -0.55 8.43 8.14 1shsC1 GLY 62 HA2 0.04 -0.06 0.34 -0.51 4.01 3.83 1shsC1 GLY 62 HA3 0.05 0.16 0.48 -0.51 4.01 4.18 1shsC1 VAL 63 H 0.14 0.44 -0.58 -0.55 8.24 7.69 1shsC1 VAL 63 HA 0.04 0.09 0.64 -0.75 4.13 4.14 1shsC1 VAL 63 HB 0.08 0.18 -0.09 -0.04 2.12 2.25 1shsC1 VAL 63 HG13 -0.16 -0.03 -0.35 -0.04 0.97 0.38 1shsC1 VAL 63 HG23 0.00 0.04 -0.33 -0.04 0.95 0.62 1shsC1 ASN 64 H -0.00 0.25 0.19 -0.55 8.53 8.43 1shsC1 ASN 64 HA 0.10 0.12 0.78 -0.75 4.76 5.00 1shsC1 ASN 64 HB2 0.01 0.10 0.20 -0.04 2.88 3.14 1shsC1 ASN 64 HB3 0.01 -0.11 -0.01 -0.04 2.79 2.63 1shsC1 ASN 64 HD21 0.02 0.00 0.01 -0.04 7.03 7.03 1shsC1 ASN 64 HD22 0.02 0.03 0.05 -0.04 7.74 7.79 1shsC1 LYS 65 H 0.16 0.18 0.15 -0.55 8.42 8.36 1shsC1 LYS 65 HA -0.38 0.08 0.27 -0.75 4.32 3.53 1shsC1 LYS 65 HB2 0.36 0.05 0.15 -0.04 1.87 2.38 1shsC1 LYS 65 HB3 0.11 -0.05 0.15 -0.04 1.79 1.95 1shsC1 LYS 65 HG2 0.06 -0.01 -0.08 -0.04 1.46 1.39 1shsC1 LYS 65 HG3 0.00 0.05 -0.32 -0.04 1.46 1.16 1shsC1 LYS 65 HD2 0.09 0.02 0.00 -0.04 1.69 1.76 1shsC1 LYS 65 HD3 0.30 0.03 0.07 -0.04 1.68 2.03 1shsC1 LYS 65 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 1shsC1 LYS 65 HE3 0.07 0.02 0.02 -0.04 2.99 3.07 1shsC1 GLU 66 H -0.01 0.02 -0.35 -0.55 8.60 7.72 1shsC1 GLU 66 HA -0.03 0.21 0.69 -0.75 4.29 4.41 1shsC1 GLU 66 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 1shsC1 GLU 66 HB3 -0.01 0.04 0.15 -0.04 1.99 2.13 1shsC1 GLU 66 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1shsC1 GLU 66 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 1shsC1 ASP 67 H -0.08 1.05 -0.17 -0.55 8.40 8.64 1shsC1 ASP 67 HA -0.03 0.16 0.89 -0.75 4.63 4.89 1shsC1 ASP 67 HB2 -0.05 0.03 0.20 -0.04 2.71 2.84 1shsC1 ASP 67 HB3 -0.03 -0.08 0.30 -0.04 2.70 2.85 1shsC1 ILE 68 H -0.11 0.23 -0.15 -0.55 8.25 7.67 1shsC1 ILE 68 HA -0.08 0.16 0.84 -0.75 4.18 4.35 1shsC1 ILE 68 HB -0.18 0.12 0.08 -0.04 1.89 1.86 1shsC1 ILE 68 HG12 -0.24 0.01 -0.20 -0.04 1.49 1.01 1shsC1 ILE 68 HG13 -0.31 -0.00 -0.24 -0.04 1.21 0.62 1shsC1 ILE 68 HG23 -0.10 -0.03 -0.28 -0.04 0.93 0.48 1shsC1 ILE 68 HD13 -0.90 -0.01 -0.18 -0.04 0.88 -0.25 1shsC1 ILE 69 H -0.03 0.82 0.38 -0.55 8.25 8.87 1shsC1 ILE 69 HA -0.02 0.15 0.97 -0.75 4.18 4.53 1shsC1 ILE 69 HB 0.01 -0.02 0.18 -0.04 1.89 2.02 1shsC1 ILE 69 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.32 1shsC1 ILE 69 HG13 -0.02 0.04 -0.43 -0.04 1.21 0.76 1shsC1 ILE 69 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1shsC1 ILE 69 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.73 1shsC1 LEU 70 H -0.01 0.23 0.12 -0.55 8.37 8.17 1shsC1 LEU 70 HA -0.00 0.33 1.14 -0.75 4.35 5.07 1shsC1 LEU 70 HB2 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1shsC1 LEU 70 HB3 0.00 0.00 -0.04 -0.04 1.64 1.56 1shsC1 LEU 70 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 1shsC1 LEU 70 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1shsC1 LEU 70 HD23 0.00 0.05 -0.01 -0.04 0.89 0.89 1shsC1 ASN 71 H 0.00 0.60 0.36 -0.55 8.53 8.95 1shsC1 ASN 71 HA 0.00 0.11 0.55 -0.75 4.76 4.68 1shsC1 ASN 71 HB2 0.00 -0.02 0.04 -0.04 2.88 2.87 1shsC1 ASN 71 HB3 0.00 0.10 0.13 -0.04 2.79 2.97 1shsC1 ASN 71 HD21 0.01 -0.00 -0.09 -0.04 7.03 6.91 1shsC1 ASN 71 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 1shsC1 ALA 72 H 0.00 0.30 0.26 -0.55 8.40 8.41 1shsC1 ALA 72 HA -0.01 0.20 0.77 -0.75 4.34 4.55 1shsC1 ALA 72 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.32 1shsC1 VAL 73 H -0.01 0.69 0.29 -0.55 8.24 8.66 1shsC1 VAL 73 HA -0.00 0.00 0.56 -0.75 4.13 3.94 1shsC1 VAL 73 HB -0.00 0.11 -0.21 -0.04 2.12 1.98 1shsC1 VAL 73 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1shsC1 VAL 73 HG23 -0.00 -0.01 0.11 -0.04 0.95 1.00 1shsC1 GLY 74 H -0.00 0.15 0.21 -0.55 8.43 8.24 1shsC1 GLY 74 HA2 -0.00 0.03 0.46 -0.51 4.01 3.99 1shsC1 GLY 74 HA3 -0.01 0.06 0.54 -0.51 4.01 4.10 1shsC1 ASP 75 H -0.01 0.17 0.31 -0.55 8.40 8.32 1shsC1 ASP 75 HA -0.01 0.28 1.01 -0.75 4.63 5.16 1shsC1 ASP 75 HB2 -0.01 0.22 0.02 -0.04 2.71 2.90 1shsC1 ASP 75 HB3 -0.01 -0.13 -0.16 -0.04 2.70 2.36 1shsC1 THR 76 H -0.01 0.45 0.12 -0.55 8.28 8.29 1shsC1 THR 76 HA -0.02 0.32 1.30 -0.75 4.39 5.23 1shsC1 THR 76 HB -0.03 0.05 -0.00 -0.04 4.32 4.30 1shsC1 THR 76 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.02 1shsC1 LEU 77 H -0.03 0.56 0.36 -0.55 8.37 8.72 1shsC1 LEU 77 HA -0.01 0.11 0.98 -0.75 4.35 4.68 1shsC1 LEU 77 HB2 -0.01 -0.01 -0.09 -0.04 1.64 1.49 1shsC1 LEU 77 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.62 1shsC1 LEU 77 HG -0.02 0.01 -0.47 -0.04 1.64 1.12 1shsC1 LEU 77 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.77 1shsC1 LEU 77 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 1shsC1 GLU 78 H -0.01 0.71 0.41 -0.55 8.60 9.16 1shsC1 GLU 78 HA -0.04 0.23 1.24 -0.75 4.29 4.96 1shsC1 GLU 78 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 1shsC1 GLU 78 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 1shsC1 GLU 78 HG2 0.01 -0.04 -0.13 -0.04 2.34 2.14 1shsC1 GLU 78 HG3 0.01 0.04 -0.28 -0.04 2.34 2.07 1shsC1 ILE 79 H -0.01 0.78 0.37 -0.55 8.25 8.83 1shsC1 ILE 79 HA 0.01 0.27 1.14 -0.75 4.18 4.85 1shsC1 ILE 79 HB 0.01 -0.03 0.16 -0.04 1.89 2.00 1shsC1 ILE 79 HG12 0.00 0.01 -0.16 -0.04 1.49 1.31 1shsC1 ILE 79 HG13 -0.01 -0.10 -0.33 -0.04 1.21 0.73 1shsC1 ILE 79 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.65 1shsC1 ILE 79 HD13 0.00 -0.00 -0.17 -0.04 0.88 0.67 1shsC1 ARG 80 H 0.03 0.70 0.34 -0.55 8.46 8.98 1shsC1 ARG 80 HA 0.15 0.21 1.25 -0.75 4.34 5.19 1shsC1 ARG 80 HB2 0.09 0.04 0.03 -0.04 1.90 2.02 1shsC1 ARG 80 HB3 0.28 -0.05 -0.06 -0.04 1.80 1.92 1shsC1 ARG 80 HG2 0.08 -0.02 -0.09 -0.04 1.67 1.59 1shsC1 ARG 80 HG3 0.04 0.04 0.24 -0.04 1.67 1.95 1shsC1 ARG 80 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 1shsC1 ARG 80 HD3 0.04 0.03 -0.09 -0.04 3.22 3.16 1shsC1 ALA 81 H 0.03 0.82 0.44 -0.55 8.40 9.14 1shsC1 ALA 81 HA -0.03 0.35 0.83 -0.75 4.34 4.73 1shsC1 ALA 81 HB3 -0.04 -0.04 -0.14 -0.04 1.41 1.14 1shsC1 LYS 82 H -0.03 0.31 0.19 -0.55 8.42 8.34 1shsC1 LYS 82 HA -0.02 0.36 1.10 -0.75 4.32 5.01 1shsC1 LYS 82 HB2 -0.02 -0.05 -0.07 -0.04 1.87 1.69 1shsC1 LYS 82 HB3 -0.03 -0.03 -0.05 -0.04 1.79 1.64 1shsC1 LYS 82 HG2 -0.03 0.00 0.01 -0.04 1.46 1.40 1shsC1 LYS 82 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1shsC1 LYS 82 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 1shsC1 LYS 82 HD3 -0.05 -0.03 -0.11 -0.04 1.68 1.45 1shsC1 LYS 82 HE2 -0.05 -0.04 -0.11 -0.04 2.99 2.75 1shsC1 LYS 82 HE3 -0.04 0.01 -0.26 -0.04 2.99 2.66 1shsC1 ARG 83 H 0.01 0.66 0.27 -0.55 8.46 8.84 1shsC1 ARG 83 HA 0.01 0.01 0.97 -0.75 4.34 4.58 1shsC1 ARG 83 HB2 0.04 0.09 -0.19 -0.04 1.90 1.79 1shsC1 ARG 83 HB3 0.04 -0.09 -0.18 -0.04 1.80 1.54 1shsC1 ARG 83 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 1shsC1 ARG 83 HG3 0.03 0.06 0.03 -0.04 1.67 1.74 1shsC1 ARG 83 HD2 0.05 0.03 -0.05 -0.04 3.22 3.21 1shsC1 ARG 83 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.11 1shsC1 SER 84 H 0.01 0.06 0.13 -0.55 8.46 8.11 1shsC1 SER 84 HA 0.00 0.04 0.44 -0.75 4.49 4.21 1shsC1 SER 84 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 1shsC1 SER 84 HB3 0.01 -0.06 0.14 -0.04 3.93 3.97 1shsC1 PRO 85 HA 0.00 0.21 0.68 -0.51 4.44 4.82 1shsC1 PRO 85 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 1shsC1 PRO 85 HB3 -0.00 0.17 0.07 -0.04 2.02 2.22 1shsC1 PRO 85 HG2 -0.00 -0.00 -0.00 -0.04 2.03 1.98 1shsC1 PRO 85 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 1shsC1 PRO 85 HD2 -0.00 0.03 0.15 -0.04 3.68 3.83 1shsC1 PRO 85 HD3 -0.00 0.07 0.22 -0.04 3.65 3.90 1shsC1 LEU 86 H 0.00 0.14 0.11 -0.55 8.37 8.07 1shsC1 LEU 86 HA 0.00 0.00 0.37 -0.75 4.35 3.98 1shsC1 LEU 86 HB2 0.00 -0.03 0.00 -0.04 1.64 1.57 1shsC1 LEU 86 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 1shsC1 LEU 86 HG -0.00 0.05 0.13 -0.04 1.64 1.77 1shsC1 LEU 86 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1shsC1 LEU 86 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1shsC1 MET 87 H 0.00 0.10 0.21 -0.55 8.47 8.23 1shsC1 MET 87 HA 0.00 0.12 0.68 -0.75 4.52 4.56 1shsC1 MET 87 HB2 0.00 0.06 0.07 -0.04 2.15 2.24 1shsC1 MET 87 HB3 0.00 -0.03 0.17 -0.04 2.03 2.12 1shsC1 MET 87 HG2 0.00 -0.02 -0.06 -0.04 2.63 2.51 1shsC1 MET 87 HG3 0.00 -0.08 -0.31 -0.04 2.56 2.14 1shsC1 MET 87 HE3 0.00 -0.03 -0.13 -0.04 2.10 1.90 1shsC1 ILE 88 H 0.00 0.24 0.11 -0.55 8.25 8.05 1shsC1 ILE 88 HA 0.00 0.12 0.96 -0.75 4.18 4.51 1shsC1 ILE 88 HB 0.00 0.00 -0.11 -0.04 1.89 1.75 1shsC1 ILE 88 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 1shsC1 ILE 88 HG13 0.00 0.04 -0.04 -0.04 1.21 1.17 1shsC1 ILE 88 HG23 0.00 0.02 -0.32 -0.04 0.93 0.59 1shsC1 ILE 88 HD13 0.00 0.04 -0.14 -0.04 0.88 0.75 1shsC1 THR 89 H 0.00 0.10 0.10 -0.55 8.28 7.93 1shsC1 THR 89 HA 0.00 0.07 0.39 -0.75 4.39 4.10 1shsC1 THR 89 HB 0.00 0.05 0.14 -0.04 4.32 4.47 1shsC1 THR 89 HG23 0.00 0.03 0.09 -0.04 1.22 1.30 1shsC1 GLU 90 H 0.00 0.10 0.18 -0.55 8.60 8.34 1shsC1 GLU 90 HA 0.00 0.16 0.38 -0.75 4.29 4.08 1shsC1 GLU 90 HB2 0.00 0.04 0.11 -0.04 2.09 2.21 1shsC1 GLU 90 HB3 0.00 -0.04 0.18 -0.04 1.99 2.09 1shsC1 GLU 90 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 1shsC1 GLU 90 HG3 0.00 -0.14 -0.04 -0.04 2.34 2.12 1shsC1 SER 91 H 0.00 -0.08 -0.30 -0.55 8.46 7.54 1shsC1 SER 91 HA 0.00 0.07 0.32 -0.75 4.49 4.13 1shsC1 SER 91 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 1shsC1 SER 91 HB3 0.00 -0.09 0.02 -0.04 3.93 3.82 1shsC1 GLU 92 H 0.00 0.13 -0.32 -0.55 8.60 7.87 1shsC1 GLU 92 HA 0.00 0.09 0.63 -0.75 4.29 4.26 1shsC1 GLU 92 HB2 0.00 0.02 -0.12 -0.04 2.09 1.96 1shsC1 GLU 92 HB3 0.00 -0.01 0.07 -0.04 1.99 2.02 1shsC1 GLU 92 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.25 1shsC1 GLU 92 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1shsC1 ARG 93 H 0.01 0.22 0.20 -0.55 8.46 8.33 1shsC1 ARG 93 HA 0.01 0.17 0.67 -0.75 4.34 4.44 1shsC1 ARG 93 HB2 0.01 -0.05 -0.10 -0.04 1.90 1.72 1shsC1 ARG 93 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 1shsC1 ARG 93 HG2 0.00 0.07 -0.16 -0.04 1.67 1.54 1shsC1 ARG 93 HG3 0.00 -0.04 -0.51 -0.04 1.67 1.08 1shsC1 ARG 93 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 1shsC1 ARG 93 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 1shsC1 ILE 94 H 0.01 0.20 0.04 -0.55 8.25 7.95 1shsC1 ILE 94 HA 0.02 0.08 0.64 -0.75 4.18 4.16 1shsC1 ILE 94 HB 0.00 0.02 0.15 -0.04 1.89 2.02 1shsC1 ILE 94 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 1shsC1 ILE 94 HG13 0.01 -0.04 -0.07 -0.04 1.21 1.06 1shsC1 ILE 94 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 1shsC1 ILE 94 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.83 1shsC1 ILE 95 H 0.04 0.29 0.25 -0.55 8.25 8.27 1shsC1 ILE 95 HA 0.04 0.06 0.38 -0.75 4.18 3.91 1shsC1 ILE 95 HB 0.04 0.01 0.19 -0.04 1.89 2.09 1shsC1 ILE 95 HG12 0.03 0.00 0.07 -0.04 1.49 1.55 1shsC1 ILE 95 HG13 0.02 0.02 0.03 -0.04 1.21 1.25 1shsC1 ILE 95 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.79 1shsC1 ILE 95 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1shsC1 TYR 96 H 0.12 0.16 -0.22 -0.55 8.29 7.81 1shsC1 TYR 96 HA -0.01 0.10 0.45 -0.75 4.56 4.35 1shsC1 TYR 96 HB2 -0.01 0.21 -0.08 -0.04 3.06 3.15 1shsC1 TYR 96 HB3 -0.01 -0.08 -0.17 -0.04 2.98 2.69 1shsC1 TYR 96 HD2 -0.01 0.01 -0.27 -0.04 7.15 6.83 1shsC1 TYR 96 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 1shsC1 SER 97 H -0.59 0.25 0.09 -0.55 8.46 7.66 1shsC1 SER 97 HA 0.02 0.04 0.62 -0.75 4.49 4.40 1shsC1 SER 97 HB2 -0.01 0.12 -0.05 -0.04 3.95 3.96 1shsC1 SER 97 HB3 -0.08 0.00 -0.12 -0.04 3.93 3.69 1shsC1 GLU 98 H -0.02 0.15 0.13 -0.55 8.60 8.32 1shsC1 GLU 98 HA -0.13 0.20 0.81 -0.75 4.29 4.41 1shsC1 GLU 98 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 1shsC1 GLU 98 HB3 -0.04 0.03 0.14 -0.04 1.99 2.08 1shsC1 GLU 98 HG2 -0.04 0.04 -0.06 -0.04 2.34 2.24 1shsC1 GLU 98 HG3 0.10 -0.10 -0.14 -0.04 2.34 2.16 1shsC1 ILE 99 H -0.05 -0.01 -0.04 -0.55 8.25 7.60 1shsC1 ILE 99 HA -0.10 0.21 0.75 -0.75 4.18 4.29 1shsC1 ILE 99 HB -0.03 -0.09 0.11 -0.04 1.89 1.84 1shsC1 ILE 99 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.46 1shsC1 ILE 99 HG13 -0.05 0.07 -0.04 -0.04 1.21 1.15 1shsC1 ILE 99 HG23 -0.03 0.04 -0.19 -0.04 0.93 0.71 1shsC1 ILE 99 HD13 -0.00 -0.06 0.00 -0.04 0.88 0.78 1shsC1 PRO 100 HA -0.05 -0.04 0.40 -0.51 4.44 4.25 1shsC1 PRO 100 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 1shsC1 PRO 100 HB3 -0.05 0.00 0.12 -0.04 2.02 2.04 1shsC1 PRO 100 HG2 -0.04 0.12 0.10 -0.04 2.03 2.16 1shsC1 PRO 100 HG3 -0.23 0.01 0.11 -0.04 2.03 1.88 1shsC1 PRO 100 HD2 -0.16 0.07 0.27 -0.04 3.68 3.82 1shsC1 PRO 100 HD3 -0.23 0.25 0.27 -0.04 3.65 3.89 1shsC1 GLU 101 H -0.02 0.02 0.18 -0.55 8.60 8.24 1shsC1 GLU 101 HA -0.01 0.20 0.57 -0.75 4.29 4.30 1shsC1 GLU 101 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1shsC1 GLU 101 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 1shsC1 GLU 101 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 1shsC1 GLU 101 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1shsC1 GLU 102 H 0.01 -0.07 0.01 -0.55 8.60 8.00 1shsC1 GLU 102 HA -0.00 -0.07 0.34 -0.75 4.29 3.81 1shsC1 GLU 102 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1shsC1 GLU 102 HB3 0.02 -0.08 0.12 -0.04 1.99 2.01 1shsC1 GLU 102 HG2 0.04 0.15 -0.45 -0.04 2.34 2.04 1shsC1 GLU 102 HG3 0.04 0.04 -0.14 -0.04 2.34 2.24 1shsC1 GLU 103 H -0.01 -0.06 0.20 -0.55 8.60 8.18 1shsC1 GLU 103 HA 0.00 0.48 0.94 -0.75 4.29 4.96 1shsC1 GLU 103 HB2 -0.02 -0.14 0.17 -0.04 2.09 2.06 1shsC1 GLU 103 HB3 -0.01 -0.06 -0.07 -0.04 1.99 1.81 1shsC1 GLU 103 HG2 -0.00 0.10 0.09 -0.04 2.34 2.48 1shsC1 GLU 103 HG3 -0.00 0.13 -0.03 -0.04 2.34 2.40 1shsC1 GLU 104 H -0.04 -0.02 0.14 -0.55 8.60 8.14 1shsC1 GLU 104 HA -0.06 0.21 0.86 -0.75 4.29 4.54 1shsC1 GLU 104 HB2 -0.08 -0.02 0.06 -0.04 2.09 2.01 1shsC1 GLU 104 HB3 -0.10 -0.08 0.16 -0.04 1.99 1.93 1shsC1 GLU 104 HG2 -0.27 0.11 -0.27 -0.04 2.34 1.87 1shsC1 GLU 104 HG3 -0.15 0.02 -0.05 -0.04 2.34 2.11 1shsC1 ILE 105 H -0.05 0.79 0.44 -0.55 8.25 8.88 1shsC1 ILE 105 HA -0.03 0.10 0.74 -0.75 4.18 4.23 1shsC1 ILE 105 HB 0.09 0.09 0.09 -0.04 1.89 2.11 1shsC1 ILE 105 HG12 0.04 0.04 -0.07 -0.04 1.49 1.46 1shsC1 ILE 105 HG13 0.06 -0.06 -0.40 -0.04 1.21 0.78 1shsC1 ILE 105 HG23 0.05 0.00 -0.42 -0.04 0.93 0.52 1shsC1 ILE 105 HD13 0.10 0.01 -0.15 -0.04 0.88 0.79 1shsC1 TYR 106 H 0.32 0.74 0.40 -0.55 8.29 9.21 1shsC1 TYR 106 HA -0.00 0.16 0.60 -0.75 4.56 4.56 1shsC1 TYR 106 HB2 -0.01 0.07 0.18 -0.04 3.06 3.27 1shsC1 TYR 106 HB3 -0.00 0.07 0.09 -0.04 2.98 3.10 1shsC1 TYR 106 HD2 -0.00 0.02 0.08 -0.04 7.15 7.21 1shsC1 TYR 106 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1shsC1 ARG 107 H 0.03 0.65 0.38 -0.55 8.46 8.96 1shsC1 ARG 107 HA -0.16 0.22 0.82 -0.75 4.34 4.47 1shsC1 ARG 107 HB2 -0.02 -0.04 0.00 -0.04 1.90 1.79 1shsC1 ARG 107 HB3 -0.06 -0.03 -0.07 -0.04 1.80 1.61 1shsC1 ARG 107 HG2 -0.00 0.26 -0.21 -0.04 1.67 1.68 1shsC1 ARG 107 HG3 -0.01 0.01 -0.28 -0.04 1.67 1.35 1shsC1 ARG 107 HD2 -0.05 -0.04 -0.08 -0.04 3.22 3.01 1shsC1 ARG 107 HD3 -0.05 -0.11 -0.11 -0.04 3.22 2.91 1shsC1 THR 108 H -0.17 0.83 0.46 -0.55 8.28 8.85 1shsC1 THR 108 HA -0.09 0.15 1.12 -0.75 4.39 4.82 1shsC1 THR 108 HB -0.08 0.01 0.03 -0.04 4.32 4.24 1shsC1 THR 108 HG23 -0.18 -0.02 -0.08 -0.04 1.22 0.89 1shsC1 ILE 109 H -0.05 0.97 0.43 -0.55 8.25 9.05 1shsC1 ILE 109 HA -0.05 0.40 1.25 -0.75 4.18 5.02 1shsC1 ILE 109 HB -0.04 -0.07 0.05 -0.04 1.89 1.79 1shsC1 ILE 109 HG12 -0.05 -0.01 -0.10 -0.04 1.49 1.29 1shsC1 ILE 109 HG13 -0.05 -0.08 -0.61 -0.04 1.21 0.43 1shsC1 ILE 109 HG23 -0.04 -0.02 -0.33 -0.04 0.93 0.50 1shsC1 ILE 109 HD13 -0.04 0.00 -0.16 -0.04 0.88 0.64 1shsC1 LYS 110 H -0.04 0.44 0.29 -0.55 8.42 8.56 1shsC1 LYS 110 HA -0.03 0.18 1.04 -0.75 4.32 4.76 1shsC1 LYS 110 HB2 -0.03 -0.15 0.30 -0.04 1.87 1.96 1shsC1 LYS 110 HB3 -0.02 0.12 0.01 -0.04 1.79 1.85 1shsC1 LYS 110 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.39 1shsC1 LYS 110 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.34 1shsC1 LYS 110 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1shsC1 LYS 110 HD3 -0.02 0.13 -0.03 -0.04 1.68 1.73 1shsC1 LYS 110 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1shsC1 LYS 110 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1shsC1 LEU 111 H -0.02 0.70 0.37 -0.55 8.37 8.87 1shsC1 LEU 111 HA -0.03 0.09 0.69 -0.75 4.35 4.35 1shsC1 LEU 111 HB2 -0.02 0.11 0.07 -0.04 1.64 1.75 1shsC1 LEU 111 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.61 1shsC1 LEU 111 HG -0.02 -0.03 -0.14 -0.04 1.64 1.41 1shsC1 LEU 111 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.65 1shsC1 LEU 111 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 1shsC1 PRO 112 HA -0.01 0.19 0.49 -0.51 4.44 4.60 1shsC1 PRO 112 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.31 1shsC1 PRO 112 HB3 -0.02 0.15 -0.05 -0.04 2.02 2.06 1shsC1 PRO 112 HG2 -0.02 0.01 -0.08 -0.04 2.03 1.90 1shsC1 PRO 112 HG3 -0.02 -0.00 0.00 -0.04 2.03 1.97 1shsC1 PRO 112 HD2 -0.02 0.04 0.11 -0.04 3.68 3.76 1shsC1 PRO 112 HD3 -0.03 0.11 0.20 -0.04 3.65 3.90 1shsC1 ALA 113 H -0.01 0.24 -0.62 -0.55 8.40 7.46 1shsC1 ALA 113 HA -0.00 0.06 0.50 -0.75 4.34 4.14 1shsC1 ALA 113 HB3 -0.00 0.03 -0.09 -0.04 1.41 1.31 1shsC1 THR 114 H -0.00 0.09 0.10 -0.55 8.28 7.93 1shsC1 THR 114 HA -0.00 0.22 0.45 -0.75 4.39 4.30 1shsC1 THR 114 HB 0.00 -0.05 -0.05 -0.04 4.32 4.18 1shsC1 THR 114 HG23 -0.00 -0.03 -0.12 -0.04 1.22 1.03 1shsC1 VAL 115 H 0.00 0.66 0.33 -0.55 8.24 8.68 1shsC1 VAL 115 HA 0.01 0.12 0.90 -0.75 4.13 4.40 1shsC1 VAL 115 HB 0.01 0.14 -0.19 -0.04 2.12 2.05 1shsC1 VAL 115 HG13 0.00 0.03 -0.45 -0.04 0.97 0.51 1shsC1 VAL 115 HG23 0.00 -0.02 -0.35 -0.04 0.95 0.55 1shsC1 LYS 116 H 0.01 0.70 0.01 -0.55 8.42 8.58 1shsC1 LYS 116 HA 0.01 0.08 0.80 -0.75 4.32 4.45 1shsC1 LYS 116 HB2 0.01 0.01 0.18 -0.04 1.87 2.03 1shsC1 LYS 116 HB3 0.01 -0.04 0.08 -0.04 1.79 1.79 1shsC1 LYS 116 HG2 0.01 -0.11 -0.19 -0.04 1.46 1.13 1shsC1 LYS 116 HG3 0.01 0.24 -0.22 -0.04 1.46 1.45 1shsC1 LYS 116 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1shsC1 LYS 116 HD3 0.01 -0.08 0.00 -0.04 1.68 1.57 1shsC1 LYS 116 HE2 0.01 0.20 -0.05 -0.04 2.99 3.11 1shsC1 LYS 116 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1shsC1 GLU 117 H 0.00 0.25 0.05 -0.55 8.60 8.36 1shsC1 GLU 117 HA 0.01 0.07 0.26 -0.75 4.29 3.87 1shsC1 GLU 117 HB2 0.00 0.00 0.03 -0.04 2.09 2.08 1shsC1 GLU 117 HB3 0.00 0.11 0.09 -0.04 1.99 2.15 1shsC1 GLU 117 HG2 0.00 0.24 0.28 -0.04 2.34 2.82 1shsC1 GLU 117 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 1shsC1 GLU 118 H 0.01 0.00 -0.27 -0.55 8.60 7.79 1shsC1 GLU 118 HA 0.01 0.07 0.37 -0.75 4.29 3.98 1shsC1 GLU 118 HB2 0.01 0.04 -0.06 -0.04 2.09 2.04 1shsC1 GLU 118 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 1shsC1 GLU 118 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 1shsC1 GLU 118 HG3 0.00 0.00 0.11 -0.04 2.34 2.41 1shsC1 ASN 119 H 0.01 0.40 -0.27 -0.55 8.53 8.12 1shsC1 ASN 119 HA 0.01 0.21 0.95 -0.75 4.76 5.18 1shsC1 ASN 119 HB2 0.02 0.02 0.09 -0.04 2.88 2.96 1shsC1 ASN 119 HB3 0.01 -0.02 0.16 -0.04 2.79 2.90 1shsC1 ASN 119 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.94 1shsC1 ASN 119 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 1shsC1 ALA 120 H 0.01 0.43 -0.11 -0.55 8.40 8.19 1shsC1 ALA 120 HA 0.03 0.19 0.71 -0.75 4.34 4.51 1shsC1 ALA 120 HB3 0.01 -0.03 0.10 -0.04 1.41 1.46 1shsC1 SER 121 H 0.03 0.34 0.42 -0.55 8.46 8.71 1shsC1 SER 121 HA 0.02 0.19 0.85 -0.75 4.49 4.80 1shsC1 SER 121 HB2 0.03 -0.05 0.02 -0.04 3.95 3.91 1shsC1 SER 121 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 1shsC1 ALA 122 H 0.03 0.23 0.18 -0.55 8.40 8.30 1shsC1 ALA 122 HA 0.05 0.29 0.77 -0.75 4.34 4.69 1shsC1 ALA 122 HB3 0.04 0.03 -0.09 -0.04 1.41 1.35 1shsC1 LYS 123 H 0.08 0.56 0.39 -0.55 8.42 8.89 1shsC1 LYS 123 HA 0.08 0.16 0.96 -0.75 4.32 4.77 1shsC1 LYS 123 HB2 0.05 0.01 0.09 -0.04 1.87 1.98 1shsC1 LYS 123 HB3 0.05 0.01 -0.06 -0.04 1.79 1.74 1shsC1 LYS 123 HG2 0.04 0.01 0.07 -0.04 1.46 1.54 1shsC1 LYS 123 HG3 0.04 -0.00 -0.07 -0.04 1.46 1.38 1shsC1 LYS 123 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1shsC1 LYS 123 HD3 0.02 0.00 -0.05 -0.04 1.68 1.62 1shsC1 LYS 123 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 1shsC1 LYS 123 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1shsC1 PHE 124 H 0.14 0.20 0.09 -0.55 8.34 8.23 1shsC1 PHE 124 HA 0.02 0.41 0.97 -0.75 4.62 5.27 1shsC1 PHE 124 HB2 0.02 0.05 -0.18 -0.04 3.15 3.00 1shsC1 PHE 124 HB3 0.01 -0.03 0.12 -0.04 3.06 3.12 1shsC1 PHE 124 HD2 0.02 -0.00 -0.26 -0.04 7.28 6.99 1shsC1 PHE 124 HE2 0.02 0.03 -0.27 -0.04 7.38 7.11 1shsC1 PHE 124 HZ 0.01 0.22 -0.10 -0.04 7.32 7.41 1shsC1 GLU 125 H -0.24 0.62 0.12 -0.55 8.60 8.56 1shsC1 GLU 125 HA -0.39 0.11 0.89 -0.75 4.29 4.14 1shsC1 GLU 125 HB2 -0.12 0.00 0.01 -0.04 2.09 1.93 1shsC1 GLU 125 HB3 -0.09 0.05 -0.11 -0.04 1.99 1.79 1shsC1 GLU 125 HG2 -0.06 -0.01 -0.06 -0.04 2.34 2.16 1shsC1 GLU 125 HG3 -0.09 0.04 0.01 -0.04 2.34 2.26 1shsC1 ASN 126 H -0.30 0.17 0.15 -0.55 8.53 8.00 1shsC1 ASN 126 HA -0.19 0.04 0.34 -0.75 4.76 4.20 1shsC1 ASN 126 HB2 -0.16 0.26 -0.17 -0.04 2.88 2.77 1shsC1 ASN 126 HB3 -0.16 0.03 0.24 -0.04 2.79 2.86 1shsC1 ASN 126 HD21 -0.07 -0.00 -0.03 -0.04 7.03 6.90 1shsC1 ASN 126 HD22 -0.08 0.04 -0.05 -0.04 7.74 7.62 1shsC1 GLY 127 H -0.55 0.06 -0.14 -0.55 8.43 7.26 1shsC1 GLY 127 HA2 0.01 0.13 0.12 -0.51 4.01 3.76 1shsC1 GLY 127 HA3 -0.11 0.04 0.28 -0.51 4.01 3.71 1shsC1 VAL 128 H -0.39 0.18 -0.82 -0.55 8.24 6.66 1shsC1 VAL 128 HA 0.17 0.30 1.29 -0.75 4.13 5.14 1shsC1 VAL 128 HB -0.02 -0.00 0.08 -0.04 2.12 2.14 1shsC1 VAL 128 HG13 0.25 0.01 -0.22 -0.04 0.97 0.97 1shsC1 VAL 128 HG23 -0.15 0.05 -0.20 -0.04 0.95 0.62 1shsC1 LEU 129 H 0.31 0.51 0.25 -0.55 8.37 8.90 1shsC1 LEU 129 HA 0.36 0.20 0.81 -0.75 4.35 4.97 1shsC1 LEU 129 HB2 0.22 -0.03 -0.04 -0.04 1.64 1.74 1shsC1 LEU 129 HB3 0.16 0.00 0.08 -0.04 1.64 1.85 1shsC1 LEU 129 HG 0.09 -0.00 -0.31 -0.04 1.64 1.38 1shsC1 LEU 129 HD13 0.09 0.04 -0.13 -0.04 0.93 0.89 1shsC1 LEU 129 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 1shsC1 SER 130 H 0.12 0.56 0.37 -0.55 8.46 8.96 1shsC1 SER 130 HA 0.07 0.27 0.98 -0.75 4.49 5.06 1shsC1 SER 130 HB2 0.05 -0.08 0.02 -0.04 3.95 3.91 1shsC1 SER 130 HB3 0.06 -0.00 0.01 -0.04 3.93 3.95 1shsC1 VAL 131 H 0.03 0.68 0.33 -0.55 8.24 8.73 1shsC1 VAL 131 HA 0.04 0.26 1.19 -0.75 4.13 4.87 1shsC1 VAL 131 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1shsC1 VAL 131 HG13 0.01 0.03 -0.23 -0.04 0.97 0.75 1shsC1 VAL 131 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.79 1shsC1 ILE 132 H 0.03 0.51 0.24 -0.55 8.25 8.48 1shsC1 ILE 132 HA 0.02 0.17 0.93 -0.75 4.18 4.55 1shsC1 ILE 132 HB 0.05 -0.07 0.17 -0.04 1.89 2.01 1shsC1 ILE 132 HG12 0.04 -0.06 -0.28 -0.04 1.49 1.15 1shsC1 ILE 132 HG13 0.05 -0.00 -0.08 -0.04 1.21 1.14 1shsC1 ILE 132 HG23 0.15 -0.00 -0.20 -0.04 0.93 0.84 1shsC1 ILE 132 HD13 0.08 0.00 -0.13 -0.04 0.88 0.79 1shsC1 LEU 133 H 0.01 0.80 0.30 -0.55 8.37 8.92 1shsC1 LEU 133 HA 0.03 0.23 0.98 -0.75 4.35 4.84 1shsC1 LEU 133 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 1shsC1 LEU 133 HB3 0.01 -0.01 -0.17 -0.04 1.64 1.43 1shsC1 LEU 133 HG 0.01 0.03 -0.52 -0.04 1.64 1.12 1shsC1 LEU 133 HD13 -0.01 0.03 -0.24 -0.04 0.93 0.67 1shsC1 LEU 133 HD23 0.00 -0.01 -0.22 -0.04 0.89 0.62 1shsC1 PRO 134 HA 0.10 0.08 0.61 -0.51 4.44 4.71 1shsC1 PRO 134 HB2 0.02 -0.05 0.02 -0.04 2.28 2.24 1shsC1 PRO 134 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1shsC1 PRO 134 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.97 1shsC1 PRO 134 HG3 0.04 0.09 -0.01 -0.04 2.03 2.10 1shsC1 PRO 134 HD2 0.03 0.09 0.04 -0.04 3.68 3.80 1shsC1 PRO 134 HD3 0.04 0.30 0.02 -0.04 3.65 3.96 1shsC1 LYS 135 H 0.08 0.70 0.32 -0.55 8.42 8.97 1shsC1 LYS 135 HA 0.03 0.10 0.37 -0.75 4.32 4.07 1shsC1 LYS 135 HB2 0.05 -0.08 -0.52 -0.04 1.87 1.28 1shsC1 LYS 135 HB3 0.03 0.08 -0.24 -0.04 1.79 1.62 1shsC1 LYS 135 HG2 0.02 0.09 -0.13 -0.04 1.46 1.39 1shsC1 LYS 135 HG3 0.02 -0.03 -0.19 -0.04 1.46 1.22 1shsC1 LYS 135 HD2 0.07 -0.16 -0.32 -0.04 1.69 1.24 1shsC1 LYS 135 HD3 0.05 0.18 -0.29 -0.04 1.68 1.58 1shsC1 LYS 135 HE2 0.01 -0.06 -0.12 -0.04 2.99 2.79 1shsC1 LYS 135 HE3 0.02 0.10 -0.02 -0.04 2.99 3.04 1shsC1 ALA 136 H 0.01 0.71 0.21 -0.55 8.40 8.79 1shsC1 ALA 136 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1shsC1 ALA 136 HB3 0.00 -0.03 -0.18 -0.04 1.41 1.17 1shsC1 GLU 137 H 0.01 0.13 0.12 -0.55 8.60 8.30 1shsC1 GLU 137 HA 0.00 0.16 0.33 -0.75 4.29 4.03 1shsC1 GLU 137 HB2 0.00 -0.06 0.16 -0.04 2.09 2.15 1shsC1 GLU 137 HB3 0.00 0.05 -0.03 -0.04 1.99 1.96 1shsC1 GLU 137 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1shsC1 GLU 137 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1shsC1 SER 138 H 0.00 0.03 -0.19 -0.55 8.46 7.75 1shsC1 SER 138 HA 0.00 0.12 0.35 -0.75 4.49 4.21 1shsC1 SER 138 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 1shsC1 SER 138 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 1shsC1 SER 139 H 0.00 0.40 -0.76 -0.55 8.46 7.55 1shsC1 SER 139 HA 0.00 0.20 0.88 -0.75 4.49 4.82 1shsC1 SER 139 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1shsC1 SER 139 HB3 0.01 0.06 0.18 -0.04 3.93 4.13 1shsC1 ILE 140 H 0.01 0.42 -0.17 -0.55 8.25 7.96 1shsC1 ILE 140 HA 0.01 0.14 0.78 -0.75 4.18 4.35 1shsC1 ILE 140 HB 0.00 0.01 0.19 -0.04 1.89 2.05 1shsC1 ILE 140 HG12 0.01 0.02 -0.21 -0.04 1.49 1.27 1shsC1 ILE 140 HG13 0.01 -0.10 0.04 -0.04 1.21 1.12 1shsC1 ILE 140 HG23 0.01 0.06 -0.05 -0.04 0.93 0.91 1shsC1 ILE 140 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1shsC1 LYS 141 H 0.01 0.18 0.19 -0.55 8.42 8.24 1shsC1 LYS 141 HA 0.00 0.01 0.36 -0.75 4.32 3.94 1shsC1 LYS 141 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 1shsC1 LYS 141 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1shsC1 LYS 141 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 1shsC1 LYS 141 HG3 0.00 0.10 0.14 -0.04 1.46 1.66 1shsC1 LYS 141 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1shsC1 LYS 141 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1shsC1 LYS 141 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 1shsC1 LYS 141 HE3 0.00 0.09 0.07 -0.04 2.99 3.12 1shsC1 LYS 142 H 0.00 0.14 0.21 -0.55 8.42 8.22 1shsC1 LYS 142 HA 0.00 0.13 0.88 -0.75 4.32 4.57 1shsC1 LYS 142 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 1shsC1 LYS 142 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1shsC1 LYS 142 HG2 0.00 -0.07 0.03 -0.04 1.46 1.38 1shsC1 LYS 142 HG3 0.00 0.16 -0.15 -0.04 1.46 1.42 1shsC1 LYS 142 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1shsC1 LYS 142 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 1shsC1 LYS 142 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.88 1shsC1 LYS 142 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.88 1shsC1 GLY 143 H 0.00 0.08 0.11 -0.55 8.43 8.07 1shsC1 GLY 143 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 1shsC1 GLY 143 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 1shsC1 ILE 144 H 0.00 0.24 0.17 -0.55 8.25 8.11 1shsC1 ILE 144 HA -0.00 0.13 0.79 -0.75 4.18 4.34 1shsC1 ILE 144 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 1shsC1 ILE 144 HG12 -0.00 0.06 -0.07 -0.04 1.49 1.44 1shsC1 ILE 144 HG13 0.00 0.02 -0.32 -0.04 1.21 0.86 1shsC1 ILE 144 HG23 -0.00 0.03 -0.07 -0.04 0.93 0.84 1shsC1 ILE 144 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1shsC1 ASN 145 H -0.00 0.14 0.12 -0.55 8.53 8.25 1shsC1 ASN 145 HA 0.00 0.17 0.88 -0.75 4.76 5.05 1shsC1 ASN 145 HB2 -0.00 0.00 -0.06 -0.04 2.88 2.78 1shsC1 ASN 145 HB3 -0.00 0.05 0.08 -0.04 2.79 2.88 1shsC1 ASN 145 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 1shsC1 ASN 145 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1shsC1 ILE 146 H -0.00 0.15 0.21 -0.55 8.25 8.06 1shsC1 ILE 146 HA -0.00 0.15 0.78 -0.75 4.18 4.36 1shsC1 ILE 146 HB -0.00 -0.01 0.02 -0.04 1.89 1.86 1shsC1 ILE 146 HG12 -0.00 0.04 -0.10 -0.04 1.49 1.39 1shsC1 ILE 146 HG13 -0.00 -0.06 0.00 -0.04 1.21 1.11 1shsC1 ILE 146 HG23 -0.00 0.05 0.04 -0.04 0.93 0.98 1shsC1 ILE 146 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1shsC1 GLU 147 H -0.00 0.20 0.05 -0.55 8.60 8.31 1shsC1 GLU 147 HA -0.00 0.23 0.60 -0.75 4.29 4.36 1shsC1 GLU 147 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 1shsC1 GLU 147 HB3 -0.00 0.08 -0.10 -0.04 1.99 1.93 1shsC1 GLU 147 HG2 -0.00 0.06 -0.15 -0.04 2.34 2.20 1shsC1 GLU 147 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24