============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 15 1.000 19.326 22.833 3.086 -99.200 -91.000 PHE 29 1.000 30.905 27.694 -3.971 -99.200 -91.000 HIS 35 0.900 11.343 29.000 3.484 -99.200 -91.000 HIS 46 0.900 13.928 25.292 6.015 -99.200 -91.000 TYR 72 0.840 16.904 27.962 16.679 -99.200 -91.000 HIS 83 0.900 26.193 31.532 10.557 -99.200 -91.000 PHE 97 1.000 32.879 28.612 1.897 -99.200 -91.000 TYR 108 0.840 35.702 20.322 5.025 -99.200 -91.000 PHE 110 1.000 24.037 20.922 1.371 -99.200 -91.000 PHE 111 1.000 24.892 21.572 10.232 -99.200 -91.000 PHE 114 1.000 13.599 26.708 12.815 -99.200 -91.000 HIS 117 0.900 13.880 22.709 10.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwoA1 ALA 1 HA -0.00 -0.01 0.10 -0.75 4.34 3.68 1nwoA1 ALA 1 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 1nwoA1 GLU 2 H 0.02 0.08 0.06 -0.55 8.60 8.22 1nwoA1 GLU 2 HA -0.02 0.13 0.89 -0.75 4.29 4.55 1nwoA1 GLU 2 HB2 0.03 -0.03 0.26 -0.04 2.09 2.32 1nwoA1 GLU 2 HB3 -0.00 0.04 0.16 -0.04 1.99 2.15 1nwoA1 GLU 2 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1nwoA1 GLU 2 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.32 1nwoA1 CYS 3 H -0.07 0.22 0.02 -0.55 8.50 8.12 1nwoA1 CYS 3 HA 0.09 0.16 0.87 -0.75 4.58 4.94 1nwoA1 CYS 3 HB2 -0.09 -0.01 0.14 -0.04 2.97 2.96 1nwoA1 CYS 3 HB3 -0.05 0.20 0.31 -0.04 2.97 3.39 1nwoA1 LYS 4 H -0.24 0.37 -0.13 -0.55 8.42 7.86 1nwoA1 LYS 4 HA -0.79 0.27 0.83 -0.75 4.32 3.88 1nwoA1 LYS 4 HB2 -0.26 0.06 -0.16 -0.04 1.87 1.48 1nwoA1 LYS 4 HB3 -0.18 -0.07 -0.07 -0.04 1.79 1.43 1nwoA1 LYS 4 HG2 -0.14 -0.04 -0.19 -0.04 1.46 1.04 1nwoA1 LYS 4 HG3 -0.22 0.10 0.05 -0.04 1.46 1.35 1nwoA1 LYS 4 HD2 -0.12 -0.01 -0.07 -0.04 1.69 1.44 1nwoA1 LYS 4 HD3 -0.11 -0.02 -0.08 -0.04 1.68 1.43 1nwoA1 LYS 4 HE2 -0.06 -0.01 -0.08 -0.04 2.99 2.80 1nwoA1 LYS 4 HE3 -0.07 -0.02 -0.13 -0.04 2.99 2.72 1nwoA1 VAL 5 H -0.27 0.59 0.40 -0.55 8.24 8.41 1nwoA1 VAL 5 HA -0.05 0.10 0.51 -0.75 4.13 3.94 1nwoA1 VAL 5 HB 0.15 0.08 -0.07 -0.04 2.12 2.23 1nwoA1 VAL 5 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 1nwoA1 VAL 5 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 1nwoA1 THR 6 H -0.03 0.23 0.14 -0.55 8.28 8.07 1nwoA1 THR 6 HA -0.04 0.25 1.00 -0.75 4.39 4.85 1nwoA1 THR 6 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 1nwoA1 THR 6 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.98 1nwoA1 VAL 7 H -0.04 0.83 0.31 -0.55 8.24 8.78 1nwoA1 VAL 7 HA -0.03 0.12 0.90 -0.75 4.13 4.37 1nwoA1 VAL 7 HB -0.14 0.04 0.09 -0.04 2.12 2.07 1nwoA1 VAL 7 HG13 -0.13 0.00 -0.07 -0.04 0.97 0.74 1nwoA1 VAL 7 HG23 -0.26 -0.00 -0.19 -0.04 0.95 0.46 1nwoA1 ASP 8 H 0.04 0.10 0.14 -0.55 8.40 8.14 1nwoA1 ASP 8 HA 0.06 0.20 0.95 -0.75 4.63 5.09 1nwoA1 ASP 8 HB2 0.03 0.00 -0.02 -0.04 2.71 2.68 1nwoA1 ASP 8 HB3 0.04 -0.04 -0.00 -0.04 2.70 2.66 1nwoA1 SER 9 H 0.02 0.51 0.33 -0.55 8.46 8.77 1nwoA1 SER 9 HA -0.14 0.37 1.04 -0.75 4.49 5.00 1nwoA1 SER 9 HB2 -0.70 0.02 0.05 -0.04 3.95 3.28 1nwoA1 SER 9 HB3 0.01 -0.04 -0.10 -0.04 3.93 3.76 1nwoA1 THR 10 H -0.36 0.31 0.26 -0.55 8.28 7.94 1nwoA1 THR 10 HA -0.07 0.22 0.78 -0.75 4.39 4.57 1nwoA1 THR 10 HB -0.03 -0.09 0.04 -0.04 4.32 4.20 1nwoA1 THR 10 HG23 -0.04 0.06 -0.28 -0.04 1.22 0.92 1nwoA1 ASP 11 H 0.05 0.14 0.15 -0.55 8.40 8.20 1nwoA1 ASP 11 HA 0.08 0.21 0.65 -0.75 4.63 4.83 1nwoA1 ASP 11 HB2 0.04 -0.01 0.10 -0.04 2.71 2.80 1nwoA1 ASP 11 HB3 0.03 0.07 0.13 -0.04 2.70 2.89 1nwoA1 GLN 12 H -0.03 -0.00 -0.32 -0.55 8.47 7.57 1nwoA1 GLN 12 HA -0.03 0.19 0.62 -0.75 4.36 4.38 1nwoA1 GLN 12 HB2 -0.04 -0.05 -0.03 -0.04 2.15 1.99 1nwoA1 GLN 12 HB3 -0.04 0.09 0.11 -0.04 2.02 2.14 1nwoA1 GLN 12 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 1nwoA1 GLN 12 HG3 -0.01 0.06 -0.05 -0.04 2.39 2.34 1nwoA1 GLN 12 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1nwoA1 GLN 12 HE22 -0.01 0.08 -0.04 -0.04 7.69 7.68 1nwoA1 MET 13 H -0.06 0.18 -0.73 -0.55 8.47 7.31 1nwoA1 MET 13 HA -0.24 0.06 0.21 -0.75 4.52 3.80 1nwoA1 MET 13 HB2 -0.16 -0.02 -0.27 -0.04 2.15 1.66 1nwoA1 MET 13 HB3 -0.16 0.09 0.11 -0.04 2.03 2.02 1nwoA1 MET 13 HG2 -0.35 -0.00 -0.03 -0.04 2.63 2.21 1nwoA1 MET 13 HG3 -0.65 0.02 -0.03 -0.04 2.56 1.85 1nwoA1 MET 13 HE3 -0.20 0.01 -0.04 -0.04 2.10 1.82 1nwoA1 SER 14 H -0.31 0.05 0.03 -0.55 8.46 7.68 1nwoA1 SER 14 HA -0.21 0.28 0.81 -0.75 4.49 4.62 1nwoA1 SER 14 HB2 -0.04 0.16 0.08 -0.04 3.95 4.11 1nwoA1 SER 14 HB3 -0.08 0.13 -0.28 -0.04 3.93 3.66 1nwoA1 PHE 15 H -0.03 0.21 0.19 -0.55 8.34 8.16 1nwoA1 PHE 15 HA -0.06 0.31 0.89 -0.75 4.62 5.00 1nwoA1 PHE 15 HB2 0.15 0.15 0.10 -0.04 3.15 3.51 1nwoA1 PHE 15 HB3 0.11 -0.15 0.11 -0.04 3.06 3.09 1nwoA1 PHE 15 HD2 0.08 0.06 -0.16 -0.04 7.28 7.21 1nwoA1 PHE 15 HE2 0.11 0.08 -0.31 -0.04 7.38 7.22 1nwoA1 PHE 15 HZ 0.13 0.16 -0.18 -0.04 7.32 7.39 1nwoA1 ASN 16 H 0.16 0.27 0.22 -0.55 8.53 8.64 1nwoA1 ASN 16 HA 0.07 0.22 0.78 -0.75 4.76 5.08 1nwoA1 ASN 16 HB2 0.04 0.01 0.16 -0.04 2.88 3.05 1nwoA1 ASN 16 HB3 0.04 0.00 0.01 -0.04 2.79 2.80 1nwoA1 ASN 16 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1nwoA1 ASN 16 HD22 0.03 0.03 0.03 -0.04 7.74 7.78 1nwoA1 THR 17 H 0.19 0.16 -0.17 -0.55 8.28 7.90 1nwoA1 THR 17 HA 0.09 0.18 0.61 -0.75 4.39 4.52 1nwoA1 THR 17 HB 0.03 0.09 0.01 -0.04 4.32 4.41 1nwoA1 THR 17 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.96 1nwoA1 LYS 18 H 0.13 0.12 0.18 -0.55 8.42 8.29 1nwoA1 LYS 18 HA 0.19 0.30 0.95 -0.75 4.32 5.00 1nwoA1 LYS 18 HB2 0.07 -0.03 0.09 -0.04 1.87 1.97 1nwoA1 LYS 18 HB3 0.05 -0.02 0.19 -0.04 1.79 1.97 1nwoA1 LYS 18 HG2 0.05 0.13 0.11 -0.04 1.46 1.71 1nwoA1 LYS 18 HG3 0.09 0.00 -0.27 -0.04 1.46 1.24 1nwoA1 LYS 18 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 1nwoA1 LYS 18 HD3 0.03 0.05 0.01 -0.04 1.68 1.74 1nwoA1 LYS 18 HE2 0.05 0.02 -0.07 -0.04 2.99 2.94 1nwoA1 LYS 18 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 1nwoA1 ASP 19 H 0.18 0.13 0.10 -0.55 8.40 8.27 1nwoA1 ASP 19 HA 0.29 0.36 0.82 -0.75 4.63 5.35 1nwoA1 ASP 19 HB2 0.08 0.07 -0.17 -0.04 2.71 2.66 1nwoA1 ASP 19 HB3 0.08 -0.05 -0.01 -0.04 2.70 2.68 1nwoA1 ILE 20 H 0.19 0.71 0.26 -0.55 8.25 8.86 1nwoA1 ILE 20 HA -0.01 0.17 0.92 -0.75 4.18 4.50 1nwoA1 ILE 20 HB -0.04 -0.04 0.12 -0.04 1.89 1.90 1nwoA1 ILE 20 HG12 -0.28 0.03 -0.12 -0.04 1.49 1.08 1nwoA1 ILE 20 HG13 -0.57 -0.03 -0.28 -0.04 1.21 0.29 1nwoA1 ILE 20 HG23 -0.03 0.01 -0.24 -0.04 0.93 0.62 1nwoA1 ILE 20 HD13 -0.48 0.00 -0.18 -0.04 0.88 0.18 1nwoA1 ALA 21 H 0.01 0.20 0.02 -0.55 8.40 8.09 1nwoA1 ALA 21 HA -0.03 0.18 0.83 -0.75 4.34 4.56 1nwoA1 ALA 21 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1nwoA1 ILE 22 H -0.12 0.85 0.32 -0.55 8.25 8.75 1nwoA1 ILE 22 HA -0.38 0.17 0.89 -0.75 4.18 4.11 1nwoA1 ILE 22 HB -0.25 -0.02 -0.01 -0.04 1.89 1.58 1nwoA1 ILE 22 HG12 -1.71 0.05 -0.30 -0.04 1.49 -0.52 1nwoA1 ILE 22 HG13 -0.43 0.01 -0.46 -0.04 1.21 0.28 1nwoA1 ILE 22 HG23 -0.37 0.01 -0.22 -0.04 0.93 0.30 1nwoA1 ILE 22 HD13 -0.29 -0.00 -0.22 -0.04 0.88 0.33 1nwoA1 ASP 23 H 0.02 0.27 0.15 -0.55 8.40 8.29 1nwoA1 ASP 23 HA -0.01 -0.07 0.61 -0.75 4.63 4.41 1nwoA1 ASP 23 HB2 0.04 0.10 0.15 -0.04 2.71 2.96 1nwoA1 ASP 23 HB3 0.04 0.02 0.10 -0.04 2.70 2.82 1nwoA1 LYS 24 H -0.01 0.37 0.20 -0.55 8.42 8.43 1nwoA1 LYS 24 HA -0.02 0.10 0.22 -0.75 4.32 3.86 1nwoA1 LYS 24 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 1nwoA1 LYS 24 HB3 -0.01 -0.03 -0.10 -0.04 1.79 1.61 1nwoA1 LYS 24 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.42 1nwoA1 LYS 24 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.46 1nwoA1 LYS 24 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1nwoA1 LYS 24 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1nwoA1 LYS 24 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1nwoA1 LYS 24 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1nwoA1 SER 25 H -0.00 -0.04 -0.41 -0.55 8.46 7.46 1nwoA1 SER 25 HA -0.00 0.09 0.56 -0.75 4.49 4.38 1nwoA1 SER 25 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 1nwoA1 SER 25 HB3 0.00 -0.06 0.04 -0.04 3.93 3.87 1nwoA1 CYS 26 H 0.01 0.47 -0.23 -0.55 8.50 8.19 1nwoA1 CYS 26 HA -0.00 0.03 0.65 -0.75 4.58 4.50 1nwoA1 CYS 26 HB2 0.04 0.11 0.14 -0.04 2.97 3.22 1nwoA1 CYS 26 HB3 0.07 0.23 0.07 -0.04 2.97 3.30 1nwoA1 LYS 27 H -0.02 0.21 0.22 -0.55 8.42 8.28 1nwoA1 LYS 27 HA -0.03 0.10 0.61 -0.75 4.32 4.26 1nwoA1 LYS 27 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.89 1nwoA1 LYS 27 HB3 -0.02 0.08 0.12 -0.04 1.79 1.93 1nwoA1 LYS 27 HG2 -0.02 0.05 0.09 -0.04 1.46 1.53 1nwoA1 LYS 27 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 1nwoA1 LYS 27 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 1nwoA1 LYS 27 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 1nwoA1 LYS 27 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1nwoA1 LYS 27 HE3 -0.04 -0.03 -0.14 -0.04 2.99 2.74 1nwoA1 THR 28 H -0.05 0.23 -0.05 -0.55 8.28 7.87 1nwoA1 THR 28 HA -0.15 0.14 0.76 -0.75 4.39 4.38 1nwoA1 THR 28 HB -0.06 -0.07 -0.23 -0.04 4.32 3.92 1nwoA1 THR 28 HG23 -0.09 -0.00 -0.15 -0.04 1.22 0.94 1nwoA1 PHE 29 H -0.39 0.66 0.31 -0.55 8.34 8.37 1nwoA1 PHE 29 HA -0.21 0.31 0.76 -0.75 4.62 4.73 1nwoA1 PHE 29 HB2 -0.45 0.00 -0.16 -0.04 3.15 2.50 1nwoA1 PHE 29 HB3 -0.93 -0.04 -0.11 -0.04 3.06 1.93 1nwoA1 PHE 29 HD2 -0.02 0.00 -0.19 -0.04 7.28 7.04 1nwoA1 PHE 29 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.24 1nwoA1 PHE 29 HZ -0.04 0.05 -0.19 -0.04 7.32 7.10 1nwoA1 THR 30 H -0.95 0.42 0.18 -0.55 8.28 7.38 1nwoA1 THR 30 HA -0.09 0.32 1.15 -0.75 4.39 5.02 1nwoA1 THR 30 HB -0.28 0.01 0.21 -0.04 4.32 4.21 1nwoA1 THR 30 HG23 -0.10 -0.02 -0.22 -0.04 1.22 0.84 1nwoA1 VAL 31 H 0.03 0.69 0.30 -0.55 8.24 8.72 1nwoA1 VAL 31 HA -0.05 0.16 1.00 -0.75 4.13 4.48 1nwoA1 VAL 31 HB 0.07 -0.00 0.08 -0.04 2.12 2.23 1nwoA1 VAL 31 HG13 -0.07 -0.01 -0.25 -0.04 0.97 0.60 1nwoA1 VAL 31 HG23 0.31 -0.01 -0.22 -0.04 0.95 0.99 1nwoA1 GLU 32 H -0.06 0.82 0.39 -0.55 8.60 9.19 1nwoA1 GLU 32 HA -0.02 0.20 1.12 -0.75 4.29 4.83 1nwoA1 GLU 32 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.03 1nwoA1 GLU 32 HB3 -0.04 -0.08 0.23 -0.04 1.99 2.07 1nwoA1 GLU 32 HG2 -0.00 0.10 -0.07 -0.04 2.34 2.32 1nwoA1 GLU 32 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.24 1nwoA1 LEU 33 H 0.01 0.81 0.40 -0.55 8.37 9.04 1nwoA1 LEU 33 HA 0.02 0.30 1.02 -0.75 4.35 4.94 1nwoA1 LEU 33 HB2 0.03 -0.06 -0.11 -0.04 1.64 1.46 1nwoA1 LEU 33 HB3 0.06 -0.04 0.07 -0.04 1.64 1.69 1nwoA1 LEU 33 HG 0.13 0.11 -0.30 -0.04 1.64 1.54 1nwoA1 LEU 33 HD13 0.16 0.02 -0.17 -0.04 0.93 0.90 1nwoA1 LEU 33 HD23 0.18 -0.03 -0.34 -0.04 0.89 0.66 1nwoA1 THR 34 H 0.06 0.58 0.38 -0.55 8.28 8.75 1nwoA1 THR 34 HA 0.08 0.29 1.03 -0.75 4.39 5.04 1nwoA1 THR 34 HB 0.06 0.04 0.05 -0.04 4.32 4.43 1nwoA1 THR 34 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.99 1nwoA1 HIS 35 H 0.15 0.41 0.16 -0.55 8.41 8.58 1nwoA1 HIS 35 HA 0.08 0.23 0.92 -0.75 4.63 5.11 1nwoA1 HIS 35 HB2 0.08 -0.00 -0.29 -0.04 3.26 3.00 1nwoA1 HIS 35 HB3 0.04 -0.01 -0.12 -0.04 3.20 3.07 1nwoA1 HIS 35 HD2 -0.02 0.09 -0.19 -0.04 6.97 6.80 1nwoA1 HIS 35 HE1 0.01 -0.23 -0.18 -0.04 7.75 7.31 1nwoA1 SER 36 H 0.14 0.45 0.24 -0.55 8.46 8.74 1nwoA1 SER 36 HA 0.11 0.18 0.89 -0.75 4.49 4.91 1nwoA1 SER 36 HB2 0.06 -0.08 0.15 -0.04 3.95 4.04 1nwoA1 SER 36 HB3 0.06 0.01 0.05 -0.04 3.93 4.02 1nwoA1 GLY 37 H 0.06 0.11 0.17 -0.55 8.43 8.22 1nwoA1 GLY 37 HA2 0.04 0.04 0.39 -0.51 4.01 3.97 1nwoA1 GLY 37 HA3 0.10 0.02 0.77 -0.51 4.01 4.39 1nwoA1 SER 38 H 0.03 0.05 0.20 -0.55 8.46 8.19 1nwoA1 SER 38 HA -0.04 0.26 0.75 -0.75 4.49 4.71 1nwoA1 SER 38 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1nwoA1 SER 38 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.89 1nwoA1 LEU 39 H -0.00 0.01 0.07 -0.55 8.37 7.91 1nwoA1 LEU 39 HA -0.03 0.15 0.50 -0.75 4.35 4.22 1nwoA1 LEU 39 HB2 0.03 -0.08 0.18 -0.04 1.64 1.74 1nwoA1 LEU 39 HB3 -0.03 0.09 0.00 -0.04 1.64 1.66 1nwoA1 LEU 39 HG -0.01 0.03 0.01 -0.04 1.64 1.63 1nwoA1 LEU 39 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1nwoA1 LEU 39 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 1nwoA1 PRO 40 HA -0.09 0.12 0.53 -0.51 4.44 4.49 1nwoA1 PRO 40 HB2 -0.01 -0.10 0.05 -0.04 2.28 2.17 1nwoA1 PRO 40 HB3 -0.03 0.13 0.14 -0.04 2.02 2.22 1nwoA1 PRO 40 HG2 -0.01 -0.09 0.02 -0.04 2.03 1.91 1nwoA1 PRO 40 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 1nwoA1 PRO 40 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 1nwoA1 PRO 40 HD3 -0.03 0.28 0.26 -0.04 3.65 4.12 1nwoA1 LYS 41 H -0.04 0.19 0.13 -0.55 8.42 8.14 1nwoA1 LYS 41 HA -0.12 0.19 0.02 -0.75 4.32 3.66 1nwoA1 LYS 41 HB2 0.03 0.07 -0.26 -0.04 1.87 1.67 1nwoA1 LYS 41 HB3 -0.02 -0.07 -0.06 -0.04 1.79 1.61 1nwoA1 LYS 41 HG2 0.03 -0.10 0.03 -0.04 1.46 1.37 1nwoA1 LYS 41 HG3 0.09 0.04 -0.23 -0.04 1.46 1.32 1nwoA1 LYS 41 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 1nwoA1 LYS 41 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 1nwoA1 LYS 41 HE2 0.07 -0.04 -0.09 -0.04 2.99 2.89 1nwoA1 LYS 41 HE3 0.08 0.10 -0.12 -0.04 2.99 3.01 1nwoA1 ASN 42 H 0.04 0.03 -0.30 -0.55 8.53 7.76 1nwoA1 ASN 42 HA 0.28 0.17 0.39 -0.75 4.76 4.84 1nwoA1 ASN 42 HB2 0.11 0.06 0.10 -0.04 2.88 3.10 1nwoA1 ASN 42 HB3 0.10 -0.01 0.02 -0.04 2.79 2.85 1nwoA1 ASN 42 HD21 0.03 0.01 -0.03 -0.04 7.03 6.99 1nwoA1 ASN 42 HD22 0.05 0.03 -0.03 -0.04 7.74 7.75 1nwoA1 VAL 43 H 0.01 0.21 -0.37 -0.55 8.24 7.54 1nwoA1 VAL 43 HA 0.12 0.28 1.07 -0.75 4.13 4.85 1nwoA1 VAL 43 HB 0.04 0.03 0.08 -0.04 2.12 2.23 1nwoA1 VAL 43 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1nwoA1 VAL 43 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 1nwoA1 MET 44 H -0.14 0.37 -0.16 -0.55 8.47 7.99 1nwoA1 MET 44 HA -0.25 0.23 0.81 -0.75 4.52 4.56 1nwoA1 MET 44 HB2 -0.05 -0.03 -0.21 -0.04 2.15 1.82 1nwoA1 MET 44 HB3 -0.04 -0.07 0.04 -0.04 2.03 1.92 1nwoA1 MET 44 HG2 0.02 -0.15 0.16 -0.04 2.63 2.62 1nwoA1 MET 44 HG3 -0.17 0.04 0.07 -0.04 2.56 2.46 1nwoA1 MET 44 HE3 -0.02 0.02 0.02 -0.04 2.10 2.08 1nwoA1 GLY 45 H -1.09 0.22 -0.10 -0.55 8.43 6.92 1nwoA1 GLY 45 HA2 -0.25 0.20 0.77 -0.51 4.01 4.21 1nwoA1 GLY 45 HA3 -0.40 0.02 0.28 -0.51 4.01 3.39 1nwoA1 HIS 46 H 0.03 0.58 0.29 -0.55 8.41 8.77 1nwoA1 HIS 46 HA 0.04 0.09 0.83 -0.75 4.63 4.83 1nwoA1 HIS 46 HB2 0.02 -0.02 -0.06 -0.04 3.26 3.16 1nwoA1 HIS 46 HB3 0.02 0.06 -0.05 -0.04 3.20 3.19 1nwoA1 HIS 46 HD2 -0.76 -0.07 -0.24 -0.04 6.97 5.86 1nwoA1 HIS 46 HE1 -0.39 -0.04 -0.09 -0.04 7.75 7.18 1nwoA1 ASN 47 H 0.25 0.05 0.13 -0.55 8.53 8.42 1nwoA1 ASN 47 HA 0.18 0.28 0.44 -0.75 4.76 4.91 1nwoA1 ASN 47 HB2 0.15 0.14 -0.12 -0.04 2.88 3.01 1nwoA1 ASN 47 HB3 0.18 -0.03 -0.39 -0.04 2.79 2.50 1nwoA1 ASN 47 HD21 0.08 0.00 -0.14 -0.04 7.03 6.94 1nwoA1 ASN 47 HD22 0.13 0.16 -0.12 -0.04 7.74 7.87 1nwoA1 LEU 48 H 0.11 0.17 0.08 -0.55 8.37 8.17 1nwoA1 LEU 48 HA 0.14 0.32 0.57 -0.75 4.35 4.63 1nwoA1 LEU 48 HB2 0.02 0.03 -0.12 -0.04 1.64 1.53 1nwoA1 LEU 48 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.52 1nwoA1 LEU 48 HG -0.18 0.05 -0.08 -0.04 1.64 1.39 1nwoA1 LEU 48 HD13 -0.56 -0.00 -0.17 -0.04 0.93 0.16 1nwoA1 LEU 48 HD23 -0.13 -0.01 -0.36 -0.04 0.89 0.35 1nwoA1 VAL 49 H -0.15 0.64 0.28 -0.55 8.24 8.46 1nwoA1 VAL 49 HA -0.08 0.25 1.08 -0.75 4.13 4.63 1nwoA1 VAL 49 HB -1.53 -0.06 -0.02 -0.04 2.12 0.47 1nwoA1 VAL 49 HG13 -0.15 0.01 -0.18 -0.04 0.97 0.61 1nwoA1 VAL 49 HG23 -0.28 0.00 -0.21 -0.04 0.95 0.42 1nwoA1 ILE 50 H -0.06 0.70 0.31 -0.55 8.25 8.65 1nwoA1 ILE 50 HA 0.12 0.34 1.18 -0.75 4.18 5.07 1nwoA1 ILE 50 HB -0.27 -0.06 0.09 -0.04 1.89 1.60 1nwoA1 ILE 50 HG12 0.01 0.04 -0.15 -0.04 1.49 1.35 1nwoA1 ILE 50 HG13 -0.09 -0.05 -0.31 -0.04 1.21 0.72 1nwoA1 ILE 50 HG23 -0.10 0.01 -0.16 -0.04 0.93 0.64 1nwoA1 ILE 50 HD13 -0.22 -0.01 -0.20 -0.04 0.88 0.42 1nwoA1 SER 51 H 0.23 0.62 0.33 -0.55 8.46 9.09 1nwoA1 SER 51 HA 0.18 0.11 0.58 -0.75 4.49 4.60 1nwoA1 SER 51 HB2 0.15 0.08 0.18 -0.04 3.95 4.32 1nwoA1 SER 51 HB3 0.25 0.00 -0.20 -0.04 3.93 3.94 1nwoA1 LYS 52 H 0.13 0.21 0.20 -0.55 8.42 8.41 1nwoA1 LYS 52 HA -0.27 0.25 0.88 -0.75 4.32 4.42 1nwoA1 LYS 52 HB2 -0.04 -0.03 0.18 -0.04 1.87 1.94 1nwoA1 LYS 52 HB3 -0.16 -0.09 0.15 -0.04 1.79 1.65 1nwoA1 LYS 52 HG2 -0.57 0.06 0.11 -0.04 1.46 1.02 1nwoA1 LYS 52 HG3 -0.05 0.01 0.10 -0.04 1.46 1.48 1nwoA1 LYS 52 HD2 -0.05 0.05 0.05 -0.04 1.69 1.70 1nwoA1 LYS 52 HD3 -0.00 0.02 0.07 -0.04 1.68 1.73 1nwoA1 LYS 52 HE2 -0.08 -0.10 0.05 -0.04 2.99 2.81 1nwoA1 LYS 52 HE3 -0.13 -0.00 0.08 -0.04 2.99 2.90 1nwoA1 GLU 53 H -0.13 0.56 0.16 -0.55 8.60 8.64 1nwoA1 GLU 53 HA -0.05 0.09 0.25 -0.75 4.29 3.82 1nwoA1 GLU 53 HB2 -0.07 0.03 -0.09 -0.04 2.09 1.92 1nwoA1 GLU 53 HB3 -0.07 0.00 -0.03 -0.04 1.99 1.85 1nwoA1 GLU 53 HG2 -0.06 -0.01 -0.05 -0.04 2.34 2.18 1nwoA1 GLU 53 HG3 -0.05 0.03 -0.05 -0.04 2.34 2.23 1nwoA1 ALA 54 H -0.09 0.11 -0.17 -0.55 8.40 7.71 1nwoA1 ALA 54 HA -0.06 0.09 0.37 -0.75 4.34 3.98 1nwoA1 ALA 54 HB3 -0.06 0.01 0.05 -0.04 1.41 1.38 1nwoA1 ASP 55 H -0.05 0.44 -0.55 -0.55 8.40 7.69 1nwoA1 ASP 55 HA -0.04 0.14 0.50 -0.75 4.63 4.47 1nwoA1 ASP 55 HB2 0.02 0.13 0.07 -0.04 2.71 2.89 1nwoA1 ASP 55 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 1nwoA1 MET 56 H -0.16 0.37 -0.27 -0.55 8.47 7.87 1nwoA1 MET 56 HA -0.66 0.02 0.11 -0.75 4.52 3.23 1nwoA1 MET 56 HB2 -0.33 0.05 0.08 -0.04 2.15 1.91 1nwoA1 MET 56 HB3 -0.95 -0.00 -0.07 -0.04 2.03 0.97 1nwoA1 MET 56 HG2 -0.15 -0.04 -0.18 -0.04 2.63 2.22 1nwoA1 MET 56 HG3 -0.13 0.08 -0.00 -0.04 2.56 2.47 1nwoA1 MET 56 HE3 -0.11 0.03 0.01 -0.04 2.10 1.99 1nwoA1 GLN 57 H -0.20 0.19 -0.12 -0.55 8.47 7.80 1nwoA1 GLN 57 HA -0.16 0.04 0.39 -0.75 4.36 3.87 1nwoA1 GLN 57 HB2 -0.11 0.02 0.05 -0.04 2.15 2.06 1nwoA1 GLN 57 HB3 -0.09 0.08 0.03 -0.04 2.02 2.01 1nwoA1 GLN 57 HG2 -0.05 0.03 -0.04 -0.04 2.40 2.30 1nwoA1 GLN 57 HG3 -0.05 -0.02 -0.19 -0.04 2.39 2.09 1nwoA1 GLN 57 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1nwoA1 GLN 57 HE22 -0.06 0.04 -0.04 -0.04 7.69 7.59 1nwoA1 PRO 58 HA -0.02 0.04 0.48 -0.51 4.44 4.43 1nwoA1 PRO 58 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 1nwoA1 PRO 58 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 1nwoA1 PRO 58 HG2 -0.03 0.10 0.08 -0.04 2.03 2.13 1nwoA1 PRO 58 HG3 -0.03 0.01 0.03 -0.04 2.03 1.99 1nwoA1 PRO 58 HD2 -0.08 0.01 -0.42 -0.04 3.68 3.14 1nwoA1 PRO 58 HD3 -0.08 0.05 0.01 -0.04 3.65 3.60 1nwoA1 ILE 59 H -0.02 0.73 -0.17 -0.55 8.25 8.24 1nwoA1 ILE 59 HA 0.07 -0.04 0.41 -0.75 4.18 3.87 1nwoA1 ILE 59 HB 0.20 0.16 0.07 -0.04 1.89 2.28 1nwoA1 ILE 59 HG12 0.09 -0.13 -0.08 -0.04 1.49 1.34 1nwoA1 ILE 59 HG13 0.06 0.15 0.02 -0.04 1.21 1.40 1nwoA1 ILE 59 HG23 0.27 -0.02 -0.19 -0.04 0.93 0.96 1nwoA1 ILE 59 HD13 0.19 -0.02 -0.29 -0.04 0.88 0.73 1nwoA1 ALA 60 H 0.02 0.57 -0.08 -0.55 8.40 8.35 1nwoA1 ALA 60 HA 0.19 0.08 0.34 -0.75 4.34 4.20 1nwoA1 ALA 60 HB3 0.08 0.01 0.09 -0.04 1.41 1.54 1nwoA1 THR 61 H 0.01 0.61 -0.14 -0.55 8.28 8.21 1nwoA1 THR 61 HA 0.01 -0.02 0.39 -0.75 4.39 4.02 1nwoA1 THR 61 HB -0.00 0.11 0.17 -0.04 4.32 4.56 1nwoA1 THR 61 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1nwoA1 ASP 62 H 0.03 0.53 -0.16 -0.55 8.40 8.25 1nwoA1 ASP 62 HA 0.02 0.02 0.45 -0.75 4.63 4.36 1nwoA1 ASP 62 HB2 0.03 0.15 0.20 -0.04 2.71 3.05 1nwoA1 ASP 62 HB3 0.02 -0.12 0.04 -0.04 2.70 2.61 1nwoA1 GLY 63 H 0.07 0.58 -0.16 -0.55 8.43 8.37 1nwoA1 GLY 63 HA2 0.05 -0.20 -0.01 -0.51 4.01 3.35 1nwoA1 GLY 63 HA3 0.10 0.38 0.18 -0.51 4.01 4.17 1nwoA1 LEU 64 H 0.05 0.46 -0.25 -0.55 8.37 8.08 1nwoA1 LEU 64 HA 0.09 -0.01 0.32 -0.75 4.35 3.99 1nwoA1 LEU 64 HB2 0.02 0.17 0.12 -0.04 1.64 1.91 1nwoA1 LEU 64 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 1nwoA1 LEU 64 HG 0.00 0.16 0.09 -0.04 1.64 1.85 1nwoA1 LEU 64 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1nwoA1 LEU 64 HD23 -0.08 -0.03 0.05 -0.04 0.89 0.79 1nwoA1 SER 65 H 0.03 0.31 -0.33 -0.55 8.46 7.92 1nwoA1 SER 65 HA 0.01 0.05 0.46 -0.75 4.49 4.26 1nwoA1 SER 65 HB2 0.01 0.10 0.03 -0.04 3.95 4.04 1nwoA1 SER 65 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 1nwoA1 ALA 66 H 0.02 0.46 -0.37 -0.55 8.40 7.96 1nwoA1 ALA 66 HA -0.05 0.01 0.32 -0.75 4.34 3.87 1nwoA1 ALA 66 HB3 -0.04 -0.00 -0.17 -0.04 1.41 1.16 1nwoA1 GLY 67 H -0.15 0.33 -0.28 -0.55 8.43 7.77 1nwoA1 GLY 67 HA2 -0.43 0.10 0.32 -0.51 4.01 3.48 1nwoA1 GLY 67 HA3 -0.24 0.12 0.51 -0.51 4.01 3.89 1nwoA1 ILE 68 H -0.49 0.21 0.14 -0.55 8.25 7.57 1nwoA1 ILE 68 HA -0.66 0.06 0.24 -0.75 4.18 3.06 1nwoA1 ILE 68 HB -0.06 0.06 0.09 -0.04 1.89 1.94 1nwoA1 ILE 68 HG12 0.04 0.01 -0.03 -0.04 1.49 1.47 1nwoA1 ILE 68 HG13 0.20 0.00 -0.00 -0.04 1.21 1.36 1nwoA1 ILE 68 HG23 -0.05 0.01 -0.04 -0.04 0.93 0.81 1nwoA1 ILE 68 HD13 0.22 0.01 -0.13 -0.04 0.88 0.94 1nwoA1 ASP 69 H -0.18 0.11 -0.25 -0.55 8.40 7.53 1nwoA1 ASP 69 HA -0.05 0.09 0.42 -0.75 4.63 4.33 1nwoA1 ASP 69 HB2 -0.08 0.07 0.04 -0.04 2.71 2.69 1nwoA1 ASP 69 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 1nwoA1 LYS 70 H -0.17 0.34 -0.40 -0.55 8.42 7.63 1nwoA1 LYS 70 HA -0.04 0.16 0.75 -0.75 4.32 4.44 1nwoA1 LYS 70 HB2 -0.12 0.03 -0.08 -0.04 1.87 1.66 1nwoA1 LYS 70 HB3 -0.06 0.14 0.17 -0.04 1.79 2.00 1nwoA1 LYS 70 HG2 -0.06 -0.11 -0.16 -0.04 1.46 1.10 1nwoA1 LYS 70 HG3 -0.07 0.24 0.09 -0.04 1.46 1.67 1nwoA1 LYS 70 HD2 -0.03 -0.00 0.10 -0.04 1.69 1.71 1nwoA1 LYS 70 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1nwoA1 LYS 70 HE2 -0.03 0.01 0.07 -0.04 2.99 3.00 1nwoA1 LYS 70 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.93 1nwoA1 GLN 71 H -0.07 0.35 -0.55 -0.55 8.47 7.65 1nwoA1 GLN 71 HA 0.05 0.01 0.24 -0.75 4.36 3.90 1nwoA1 GLN 71 HB2 -0.02 0.17 0.08 -0.04 2.15 2.34 1nwoA1 GLN 71 HB3 0.12 -0.06 0.12 -0.04 2.02 2.15 1nwoA1 GLN 71 HG2 0.09 0.04 -0.50 -0.04 2.40 1.98 1nwoA1 GLN 71 HG3 0.22 0.01 -0.11 -0.04 2.39 2.47 1nwoA1 GLN 71 HE21 0.03 0.00 0.02 -0.04 6.97 6.99 1nwoA1 GLN 71 HE22 0.04 0.06 -0.08 -0.04 7.69 7.68 1nwoA1 TYR 72 H -0.31 0.41 -0.39 -0.55 8.29 7.46 1nwoA1 TYR 72 HA -0.06 0.07 0.02 -0.75 4.56 3.83 1nwoA1 TYR 72 HB2 -0.02 -0.01 -0.54 -0.04 3.06 2.46 1nwoA1 TYR 72 HB3 -0.05 0.13 -0.05 -0.04 2.98 2.97 1nwoA1 TYR 72 HD2 -0.08 0.08 -0.25 -0.04 7.15 6.85 1nwoA1 TYR 72 HE2 -0.25 0.08 -0.01 -0.04 6.85 6.64 1nwoA1 LEU 73 H -0.06 0.35 -0.42 -0.55 8.37 7.69 1nwoA1 LEU 73 HA 0.00 0.04 0.67 -0.75 4.35 4.31 1nwoA1 LEU 73 HB2 -0.20 0.15 -0.20 -0.04 1.64 1.34 1nwoA1 LEU 73 HB3 -0.18 0.01 -0.15 -0.04 1.64 1.28 1nwoA1 LEU 73 HG -0.16 -0.07 -0.09 -0.04 1.64 1.28 1nwoA1 LEU 73 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 1nwoA1 LEU 73 HD23 -0.62 0.01 -0.14 -0.04 0.89 0.09 1nwoA1 LYS 74 H 0.00 0.10 -0.07 -0.55 8.42 7.90 1nwoA1 LYS 74 HA -0.01 0.05 0.48 -0.75 4.32 4.08 1nwoA1 LYS 74 HB2 0.01 0.06 -0.02 -0.04 1.87 1.88 1nwoA1 LYS 74 HB3 0.01 -0.09 0.05 -0.04 1.79 1.72 1nwoA1 LYS 74 HG2 0.00 0.10 -0.20 -0.04 1.46 1.32 1nwoA1 LYS 74 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.45 1nwoA1 LYS 74 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1nwoA1 LYS 74 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1nwoA1 LYS 74 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1nwoA1 LYS 74 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1nwoA1 ASP 75 H -0.01 0.09 0.16 -0.55 8.40 8.09 1nwoA1 ASP 75 HA -0.01 0.09 0.43 -0.75 4.63 4.38 1nwoA1 ASP 75 HB2 -0.01 0.06 0.14 -0.04 2.71 2.85 1nwoA1 ASP 75 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.75 1nwoA1 GLY 76 H 0.01 0.16 0.15 -0.55 8.43 8.20 1nwoA1 GLY 76 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 1nwoA1 GLY 76 HA3 0.02 0.04 0.34 -0.51 4.01 3.89 1nwoA1 ASP 77 H 0.00 0.30 -0.31 -0.55 8.40 7.85 1nwoA1 ASP 77 HA 0.02 -0.01 0.22 -0.75 4.63 4.11 1nwoA1 ASP 77 HB2 0.00 0.26 0.02 -0.04 2.71 2.95 1nwoA1 ASP 77 HB3 0.01 -0.03 0.06 -0.04 2.70 2.71 1nwoA1 ALA 78 H 0.02 0.11 0.19 -0.55 8.40 8.18 1nwoA1 ALA 78 HA 0.03 0.18 0.29 -0.75 4.34 4.08 1nwoA1 ALA 78 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 1nwoA1 ARG 79 H 0.04 0.01 -0.34 -0.55 8.46 7.62 1nwoA1 ARG 79 HA 0.05 0.13 0.55 -0.75 4.34 4.32 1nwoA1 ARG 79 HB2 0.06 0.01 -0.07 -0.04 1.90 1.86 1nwoA1 ARG 79 HB3 0.06 -0.06 0.07 -0.04 1.80 1.83 1nwoA1 ARG 79 HG2 0.03 0.02 -0.02 -0.04 1.67 1.65 1nwoA1 ARG 79 HG3 0.03 -0.07 -0.05 -0.04 1.67 1.54 1nwoA1 ARG 79 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1nwoA1 ARG 79 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1nwoA1 VAL 80 H 0.05 0.34 -0.42 -0.55 8.24 7.66 1nwoA1 VAL 80 HA 0.08 0.10 0.62 -0.75 4.13 4.18 1nwoA1 VAL 80 HB 0.05 0.14 0.04 -0.04 2.12 2.31 1nwoA1 VAL 80 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 1nwoA1 VAL 80 HG23 0.04 -0.04 -0.12 -0.04 0.95 0.79 1nwoA1 ILE 81 H 0.02 0.60 0.38 -0.55 8.25 8.70 1nwoA1 ILE 81 HA -0.01 0.10 0.58 -0.75 4.18 4.09 1nwoA1 ILE 81 HB -0.18 0.01 -0.01 -0.04 1.89 1.66 1nwoA1 ILE 81 HG12 0.08 0.02 -0.02 -0.04 1.49 1.53 1nwoA1 ILE 81 HG13 -0.06 -0.08 -0.17 -0.04 1.21 0.86 1nwoA1 ILE 81 HG23 -0.31 -0.02 -0.20 -0.04 0.93 0.35 1nwoA1 ILE 81 HD13 0.05 0.01 -0.10 -0.04 0.88 0.81 1nwoA1 ALA 82 H -0.09 0.32 0.16 -0.55 8.40 8.25 1nwoA1 ALA 82 HA -0.04 0.14 0.50 -0.75 4.34 4.18 1nwoA1 ALA 82 HB3 -0.34 0.02 -0.19 -0.04 1.41 0.86 1nwoA1 HIS 83 H -0.15 0.33 0.18 -0.55 8.41 8.22 1nwoA1 HIS 83 HA -0.06 0.27 0.80 -0.75 4.63 4.88 1nwoA1 HIS 83 HB2 -0.05 0.06 0.11 -0.04 3.26 3.34 1nwoA1 HIS 83 HB3 -0.06 -0.05 -0.23 -0.04 3.20 2.82 1nwoA1 HIS 83 HD2 -0.01 -0.04 -0.15 -0.04 6.97 6.72 1nwoA1 HIS 83 HE1 0.01 -0.04 -0.20 -0.04 7.75 7.48 1nwoA1 THR 84 H 0.06 0.37 0.26 -0.55 8.28 8.42 1nwoA1 THR 84 HA -0.08 0.16 0.83 -0.75 4.39 4.55 1nwoA1 THR 84 HB 0.03 -0.05 0.06 -0.04 4.32 4.33 1nwoA1 THR 84 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 1nwoA1 LYS 85 H 0.03 0.07 0.07 -0.55 8.42 8.04 1nwoA1 LYS 85 HA 0.14 0.11 0.62 -0.75 4.32 4.43 1nwoA1 LYS 85 HB2 0.05 -0.05 -0.04 -0.04 1.87 1.79 1nwoA1 LYS 85 HB3 0.07 0.14 -0.06 -0.04 1.79 1.90 1nwoA1 LYS 85 HG2 0.06 0.04 0.04 -0.04 1.46 1.55 1nwoA1 LYS 85 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1nwoA1 LYS 85 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1nwoA1 LYS 85 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1nwoA1 LYS 85 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1nwoA1 LYS 85 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1nwoA1 VAL 86 H 0.13 0.11 0.06 -0.55 8.24 7.99 1nwoA1 VAL 86 HA 0.17 0.19 0.39 -0.75 4.13 4.12 1nwoA1 VAL 86 HB 0.17 -0.02 0.07 -0.04 2.12 2.31 1nwoA1 VAL 86 HG13 0.26 -0.02 -0.29 -0.04 0.97 0.88 1nwoA1 VAL 86 HG23 0.30 -0.02 -0.21 -0.04 0.95 0.98 1nwoA1 ILE 87 H 0.13 0.72 0.26 -0.55 8.25 8.82 1nwoA1 ILE 87 HA 0.06 0.12 0.80 -0.75 4.18 4.40 1nwoA1 ILE 87 HB 0.07 0.02 -0.05 -0.04 1.89 1.90 1nwoA1 ILE 87 HG12 0.15 0.15 -0.03 -0.04 1.49 1.72 1nwoA1 ILE 87 HG13 0.21 -0.06 -0.12 -0.04 1.21 1.20 1nwoA1 ILE 87 HG23 0.07 0.01 -0.36 -0.04 0.93 0.61 1nwoA1 ILE 87 HD13 0.14 0.01 -0.39 -0.04 0.88 0.60 1nwoA1 GLY 88 H -0.02 0.11 0.07 -0.55 8.43 8.05 1nwoA1 GLY 88 HA2 -0.19 0.31 0.68 -0.51 4.01 4.30 1nwoA1 GLY 88 HA3 -0.14 -0.15 0.31 -0.51 4.01 3.51 1nwoA1 ALA 89 H -0.49 0.47 0.03 -0.55 8.40 7.87 1nwoA1 ALA 89 HA -0.53 0.08 0.13 -0.75 4.34 3.27 1nwoA1 ALA 89 HB3 -0.20 0.05 -0.21 -0.04 1.41 1.01 1nwoA1 GLY 90 H -0.03 0.53 0.27 -0.55 8.43 8.64 1nwoA1 GLY 90 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 1nwoA1 GLY 90 HA3 -0.03 0.06 0.40 -0.51 4.01 3.93 1nwoA1 GLU 91 H -0.03 0.48 -0.25 -0.55 8.60 8.26 1nwoA1 GLU 91 HA 0.01 0.11 0.59 -0.75 4.29 4.24 1nwoA1 GLU 91 HB2 0.02 0.06 0.09 -0.04 2.09 2.21 1nwoA1 GLU 91 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 1nwoA1 GLU 91 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1nwoA1 GLU 91 HG3 -0.02 0.08 -0.13 -0.04 2.34 2.23 1nwoA1 LYS 92 H 0.02 0.23 0.27 -0.55 8.42 8.39 1nwoA1 LYS 92 HA 0.05 0.29 0.87 -0.75 4.32 4.77 1nwoA1 LYS 92 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1nwoA1 LYS 92 HB3 0.02 0.00 0.02 -0.04 1.79 1.78 1nwoA1 LYS 92 HG2 0.03 -0.01 0.06 -0.04 1.46 1.51 1nwoA1 LYS 92 HG3 0.03 0.06 -0.39 -0.04 1.46 1.11 1nwoA1 LYS 92 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1nwoA1 LYS 92 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1nwoA1 LYS 92 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1nwoA1 LYS 92 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 1nwoA1 ASP 93 H 0.03 0.61 0.38 -0.55 8.40 8.88 1nwoA1 ASP 93 HA 0.01 0.11 0.64 -0.75 4.63 4.64 1nwoA1 ASP 93 HB2 0.04 0.05 -0.19 -0.04 2.71 2.56 1nwoA1 ASP 93 HB3 0.04 -0.01 0.03 -0.04 2.70 2.71 1nwoA1 SER 94 H -0.01 0.26 0.27 -0.55 8.46 8.44 1nwoA1 SER 94 HA -0.01 0.32 0.89 -0.75 4.49 4.94 1nwoA1 SER 94 HB2 -0.03 0.03 0.01 -0.04 3.95 3.92 1nwoA1 SER 94 HB3 -0.02 -0.03 -0.09 -0.04 3.93 3.75 1nwoA1 VAL 95 H 0.00 0.55 0.27 -0.55 8.24 8.52 1nwoA1 VAL 95 HA -0.01 0.12 0.70 -0.75 4.13 4.19 1nwoA1 VAL 95 HB -0.06 0.11 -0.07 -0.04 2.12 2.06 1nwoA1 VAL 95 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1nwoA1 VAL 95 HG23 0.00 -0.03 -0.04 -0.04 0.95 0.85 1nwoA1 THR 96 H 0.03 0.18 0.16 -0.55 8.28 8.09 1nwoA1 THR 96 HA 0.04 0.41 1.07 -0.75 4.39 5.16 1nwoA1 THR 96 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 1nwoA1 THR 96 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.98 1nwoA1 PHE 97 H -0.16 0.59 0.32 -0.55 8.34 8.54 1nwoA1 PHE 97 HA 0.00 0.14 0.55 -0.75 4.62 4.56 1nwoA1 PHE 97 HB2 0.01 0.05 0.09 -0.04 3.15 3.25 1nwoA1 PHE 97 HB3 0.01 0.06 -0.15 -0.04 3.06 2.93 1nwoA1 PHE 97 HD2 0.02 0.10 -0.31 -0.04 7.28 7.04 1nwoA1 PHE 97 HE2 0.05 -0.01 -0.26 -0.04 7.38 7.11 1nwoA1 PHE 97 HZ -0.11 -0.02 -0.23 -0.04 7.32 6.92 1nwoA1 ASP 98 H 0.14 0.19 0.15 -0.55 8.40 8.32 1nwoA1 ASP 98 HA -0.07 0.22 0.76 -0.75 4.63 4.79 1nwoA1 ASP 98 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 1nwoA1 ASP 98 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 1nwoA1 VAL 99 H -0.11 0.41 0.00 -0.55 8.24 7.99 1nwoA1 VAL 99 HA -0.06 0.04 0.22 -0.75 4.13 3.57 1nwoA1 VAL 99 HB -0.07 0.17 0.00 -0.04 2.12 2.19 1nwoA1 VAL 99 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 1nwoA1 VAL 99 HG23 -0.18 -0.02 -0.33 -0.04 0.95 0.38 1nwoA1 SER 100 H -0.01 0.08 -0.30 -0.55 8.46 7.68 1nwoA1 SER 100 HA 0.00 0.11 0.27 -0.75 4.49 4.12 1nwoA1 SER 100 HB2 0.02 0.02 -0.03 -0.04 3.95 3.91 1nwoA1 SER 100 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1nwoA1 LYS 101 H 0.06 0.36 -0.51 -0.55 8.42 7.78 1nwoA1 LYS 101 HA 0.04 0.04 0.37 -0.75 4.32 4.01 1nwoA1 LYS 101 HB2 0.13 0.13 0.01 -0.04 1.87 2.10 1nwoA1 LYS 101 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 1nwoA1 LYS 101 HG2 0.06 -0.03 0.01 -0.04 1.46 1.45 1nwoA1 LYS 101 HG3 0.10 -0.05 0.05 -0.04 1.46 1.52 1nwoA1 LYS 101 HD2 0.09 0.07 0.06 -0.04 1.69 1.86 1nwoA1 LYS 101 HD3 0.05 0.02 0.05 -0.04 1.68 1.76 1nwoA1 LYS 101 HE2 0.06 0.06 0.07 -0.04 2.99 3.14 1nwoA1 LYS 101 HE3 0.06 -0.04 0.04 -0.04 2.99 3.01 1nwoA1 LEU 102 H -0.01 0.44 -0.42 -0.55 8.37 7.84 1nwoA1 LEU 102 HA -0.35 0.00 0.57 -0.75 4.35 3.82 1nwoA1 LEU 102 HB2 -0.10 0.14 0.10 -0.04 1.64 1.73 1nwoA1 LEU 102 HB3 -0.38 -0.03 -0.08 -0.04 1.64 1.11 1nwoA1 LEU 102 HG 0.04 0.02 -0.10 -0.04 1.64 1.55 1nwoA1 LEU 102 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.64 1nwoA1 LEU 102 HD23 -0.72 -0.01 -0.20 -0.04 0.89 -0.08 1nwoA1 ALA 103 H 0.28 0.14 0.13 -0.55 8.40 8.40 1nwoA1 ALA 103 HA 0.09 0.07 0.44 -0.75 4.34 4.18 1nwoA1 ALA 103 HB3 0.14 0.01 0.07 -0.04 1.41 1.58 1nwoA1 ALA 104 H 0.06 0.14 0.19 -0.55 8.40 8.25 1nwoA1 ALA 104 HA 0.07 0.04 0.41 -0.75 4.34 4.10 1nwoA1 ALA 104 HB3 0.03 0.01 0.13 -0.04 1.41 1.55 1nwoA1 GLY 105 H 0.06 0.16 0.20 -0.55 8.43 8.30 1nwoA1 GLY 105 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 1nwoA1 GLY 105 HA3 0.02 0.11 0.46 -0.51 4.01 4.09 1nwoA1 GLU 106 H 0.07 0.45 -0.42 -0.55 8.60 8.16 1nwoA1 GLU 106 HA -0.09 0.06 0.65 -0.75 4.29 4.15 1nwoA1 GLU 106 HB2 0.01 0.09 0.01 -0.04 2.09 2.16 1nwoA1 GLU 106 HB3 -0.36 -0.01 -0.05 -0.04 1.99 1.53 1nwoA1 GLU 106 HG2 -0.23 -0.02 0.05 -0.04 2.34 2.11 1nwoA1 GLU 106 HG3 -0.32 -0.10 0.16 -0.04 2.34 2.04 1nwoA1 LYS 107 H -0.23 0.10 0.24 -0.55 8.42 7.98 1nwoA1 LYS 107 HA -0.05 0.23 1.01 -0.75 4.32 4.75 1nwoA1 LYS 107 HB2 -0.11 -0.07 0.21 -0.04 1.87 1.86 1nwoA1 LYS 107 HB3 -0.07 0.01 0.05 -0.04 1.79 1.74 1nwoA1 LYS 107 HG2 -0.02 0.04 0.08 -0.04 1.46 1.52 1nwoA1 LYS 107 HG3 -0.04 0.07 -0.08 -0.04 1.46 1.37 1nwoA1 LYS 107 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.63 1nwoA1 LYS 107 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 1nwoA1 LYS 107 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 1nwoA1 LYS 107 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 1nwoA1 TYR 108 H 0.10 0.32 0.30 -0.55 8.29 8.46 1nwoA1 TYR 108 HA 0.02 0.08 1.10 -0.75 4.56 5.01 1nwoA1 TYR 108 HB2 0.03 0.07 0.05 -0.04 3.06 3.17 1nwoA1 TYR 108 HB3 0.04 0.06 0.03 -0.04 2.98 3.06 1nwoA1 TYR 108 HD2 0.02 0.04 -0.36 -0.04 7.15 6.81 1nwoA1 TYR 108 HE2 0.02 0.15 -0.11 -0.04 6.85 6.87 1nwoA1 GLY 109 H 0.21 0.78 0.40 -0.55 8.43 9.28 1nwoA1 GLY 109 HA2 0.11 -0.01 0.80 -0.51 4.01 4.40 1nwoA1 GLY 109 HA3 0.05 0.07 0.39 -0.51 4.01 4.01 1nwoA1 PHE 110 H -0.09 0.46 0.13 -0.55 8.34 8.29 1nwoA1 PHE 110 HA 0.13 0.44 0.89 -0.75 4.62 5.33 1nwoA1 PHE 110 HB2 -0.10 0.01 -0.04 -0.04 3.15 2.97 1nwoA1 PHE 110 HB3 -0.03 -0.05 -0.15 -0.04 3.06 2.80 1nwoA1 PHE 110 HD2 -0.25 0.04 -0.45 -0.04 7.28 6.58 1nwoA1 PHE 110 HE2 -0.36 0.00 -0.37 -0.04 7.38 6.61 1nwoA1 PHE 110 HZ -0.06 0.11 -0.51 -0.04 7.32 6.82 1nwoA1 PHE 111 H 0.13 0.48 0.33 -0.55 8.34 8.73 1nwoA1 PHE 111 HA 0.25 0.30 0.60 -0.75 4.62 5.02 1nwoA1 PHE 111 HB2 0.11 0.08 0.18 -0.04 3.15 3.48 1nwoA1 PHE 111 HB3 0.04 0.01 -0.04 -0.04 3.06 3.03 1nwoA1 PHE 111 HD2 0.08 0.07 -0.37 -0.04 7.28 7.02 1nwoA1 PHE 111 HE2 0.05 -0.02 -0.24 -0.04 7.38 7.13 1nwoA1 PHE 111 HZ 0.04 -0.03 -0.15 -0.04 7.32 7.13 1nwoA1 CYS 112 H 0.43 0.51 0.23 -0.55 8.50 9.12 1nwoA1 CYS 112 HA 0.19 0.13 0.74 -0.75 4.58 4.89 1nwoA1 CYS 112 HB2 0.21 0.13 0.10 -0.04 2.97 3.36 1nwoA1 CYS 112 HB3 0.18 0.04 0.09 -0.04 2.97 3.24 1nwoA1 SER 113 H 0.08 0.15 -0.05 -0.55 8.46 8.09 1nwoA1 SER 113 HA 0.27 0.12 0.59 -0.75 4.49 4.71 1nwoA1 SER 113 HB2 0.18 0.04 0.08 -0.04 3.95 4.21 1nwoA1 SER 113 HB3 0.02 -0.08 -0.12 -0.04 3.93 3.71 1nwoA1 PHE 114 H 0.17 -0.05 -0.26 -0.55 8.34 7.64 1nwoA1 PHE 114 HA -0.53 0.09 0.40 -0.75 4.62 3.83 1nwoA1 PHE 114 HB2 -0.17 -0.12 -0.06 -0.04 3.15 2.76 1nwoA1 PHE 114 HB3 -0.89 -0.00 -0.03 -0.04 3.06 2.10 1nwoA1 PHE 114 HD2 -0.50 -0.03 -0.22 -0.04 7.28 6.49 1nwoA1 PHE 114 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 1nwoA1 PHE 114 HZ -0.02 0.05 -0.21 -0.04 7.32 7.10 1nwoA1 PRO 115 HA -0.22 -0.02 0.31 -0.51 4.44 3.99 1nwoA1 PRO 115 HB2 -0.37 0.03 0.13 -0.04 2.28 2.03 1nwoA1 PRO 115 HB3 -0.25 0.02 0.11 -0.04 2.02 1.86 1nwoA1 PRO 115 HG2 -0.87 0.02 0.09 -0.04 2.03 1.23 1nwoA1 PRO 115 HG3 -0.68 0.07 0.11 -0.04 2.03 1.48 1nwoA1 PRO 115 HD2 -2.43 0.09 0.12 -0.04 3.68 1.42 1nwoA1 PRO 115 HD3 -2.23 0.16 0.18 -0.04 3.65 1.71 1nwoA1 GLY 116 H -0.02 0.11 0.13 -0.55 8.43 8.10 1nwoA1 GLY 116 HA2 0.04 -0.04 0.32 -0.51 4.01 3.83 1nwoA1 GLY 116 HA3 0.08 0.15 0.21 -0.51 4.01 3.94 1nwoA1 HIS 117 H 0.18 0.63 -0.24 -0.55 8.41 8.45 1nwoA1 HIS 117 HA 0.05 0.11 0.32 -0.75 4.63 4.36 1nwoA1 HIS 117 HB2 0.15 0.14 -0.04 -0.04 3.26 3.47 1nwoA1 HIS 117 HB3 0.05 -0.08 -0.05 -0.04 3.20 3.07 1nwoA1 HIS 117 HD2 0.13 -0.01 -0.23 -0.04 6.97 6.81 1nwoA1 HIS 117 HE1 -0.53 0.05 -0.10 -0.04 7.75 7.12 1nwoA1 ILE 118 H 0.15 0.07 -0.13 -0.55 8.25 7.79 1nwoA1 ILE 118 HA 0.19 0.13 0.23 -0.75 4.18 3.98 1nwoA1 ILE 118 HB 0.17 0.11 0.08 -0.04 1.89 2.22 1nwoA1 ILE 118 HG12 -0.03 0.02 -0.25 -0.04 1.49 1.18 1nwoA1 ILE 118 HG13 0.05 0.02 -0.01 -0.04 1.21 1.23 1nwoA1 ILE 118 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.85 1nwoA1 ILE 118 HD13 -0.27 -0.01 -0.21 -0.04 0.88 0.35 1nwoA1 SER 119 H 0.04 0.13 -0.29 -0.55 8.46 7.80 1nwoA1 SER 119 HA -0.00 0.02 0.23 -0.75 4.49 3.98 1nwoA1 SER 119 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 1nwoA1 SER 119 HB3 0.00 -0.06 0.06 -0.04 3.93 3.90 1nwoA1 MET 120 H 0.01 0.41 -0.28 -0.55 8.47 8.06 1nwoA1 MET 120 HA -0.03 0.07 0.62 -0.75 4.52 4.43 1nwoA1 MET 120 HB2 -0.10 0.07 0.05 -0.04 2.15 2.13 1nwoA1 MET 120 HB3 -0.08 0.12 0.19 -0.04 2.03 2.21 1nwoA1 MET 120 HG2 -0.02 -0.16 -0.04 -0.04 2.63 2.37 1nwoA1 MET 120 HG3 -0.06 0.01 0.04 -0.04 2.56 2.51 1nwoA1 MET 120 HE3 -0.02 -0.03 -0.09 -0.04 2.10 1.92 1nwoA1 MET 121 H 0.03 0.31 -0.23 -0.55 8.47 8.03 1nwoA1 MET 121 HA -0.02 0.13 0.94 -0.75 4.52 4.81 1nwoA1 MET 121 HB2 -0.01 -0.08 0.06 -0.04 2.15 2.08 1nwoA1 MET 121 HB3 -0.70 -0.08 -0.02 -0.04 2.03 1.19 1nwoA1 MET 121 HG2 -0.35 0.18 -0.54 -0.04 2.63 1.88 1nwoA1 MET 121 HG3 -0.17 0.13 -0.20 -0.04 2.56 2.28 1nwoA1 MET 121 HE3 -1.48 -0.02 -0.25 -0.04 2.10 0.31 1nwoA1 LYS 122 H 0.05 0.35 0.07 -0.55 8.42 8.34 1nwoA1 LYS 122 HA -0.02 0.18 0.71 -0.75 4.32 4.44 1nwoA1 LYS 122 HB2 -0.07 0.01 0.22 -0.04 1.87 1.98 1nwoA1 LYS 122 HB3 0.06 0.04 0.00 -0.04 1.79 1.85 1nwoA1 LYS 122 HG2 -0.02 0.05 -0.05 -0.04 1.46 1.40 1nwoA1 LYS 122 HG3 -0.08 -0.04 -0.13 -0.04 1.46 1.18 1nwoA1 LYS 122 HD2 -0.07 -0.07 -0.05 -0.04 1.69 1.46 1nwoA1 LYS 122 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.49 1nwoA1 LYS 122 HE2 -0.02 0.20 -0.00 -0.04 2.99 3.13 1nwoA1 LYS 122 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1nwoA1 GLY 123 H -0.88 0.59 0.37 -0.55 8.43 7.96 1nwoA1 GLY 123 HA2 -0.29 0.13 0.54 -0.51 4.01 3.89 1nwoA1 GLY 123 HA3 -0.91 0.00 0.33 -0.51 4.01 2.92 1nwoA1 THR 124 H 0.00 0.57 0.40 -0.55 8.28 8.70 1nwoA1 THR 124 HA 0.03 0.21 0.98 -0.75 4.39 4.85 1nwoA1 THR 124 HB 0.05 0.07 0.10 -0.04 4.32 4.50 1nwoA1 THR 124 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.17 1nwoA1 VAL 125 H 0.15 0.42 -0.00 -0.55 8.24 8.26 1nwoA1 VAL 125 HA 0.11 0.14 0.47 -0.75 4.13 4.10 1nwoA1 VAL 125 HB 0.03 0.05 0.06 -0.04 2.12 2.22 1nwoA1 VAL 125 HG13 0.20 -0.01 -0.36 -0.04 0.97 0.76 1nwoA1 VAL 125 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 1nwoA1 THR 126 H 0.02 0.59 0.09 -0.55 8.28 8.43 1nwoA1 THR 126 HA 0.04 0.15 0.83 -0.75 4.39 4.66 1nwoA1 THR 126 HB 0.01 -0.09 0.05 -0.04 4.32 4.26 1nwoA1 THR 126 HG23 0.01 0.01 -0.25 -0.04 1.22 0.95 1nwoA1 LEU 127 H 0.03 0.21 0.09 -0.55 8.37 8.15 1nwoA1 LEU 127 HA -0.05 0.15 0.75 -0.75 4.35 4.45 1nwoA1 LEU 127 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1nwoA1 LEU 127 HB3 0.02 -0.03 0.17 -0.04 1.64 1.76 1nwoA1 LEU 127 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 1nwoA1 LEU 127 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.78 1nwoA1 LEU 127 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1nwoA1 LYS 128 H -0.03 0.73 0.25 -0.55 8.42 8.81 1nwoA1 LYS 128 HA -0.00 0.21 0.49 -0.75 4.32 4.27 1nwoA1 LYS 128 HB2 0.00 -0.01 0.04 -0.04 1.87 1.85 1nwoA1 LYS 128 HB3 0.00 0.06 -0.07 -0.04 1.79 1.74 1nwoA1 LYS 128 HG2 -0.01 0.00 -0.22 -0.04 1.46 1.19 1nwoA1 LYS 128 HG3 -0.02 0.14 -0.12 -0.04 1.46 1.41 1nwoA1 LYS 128 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1nwoA1 LYS 128 HD3 0.00 -0.02 -0.10 -0.04 1.68 1.53 1nwoA1 LYS 128 HE2 0.00 -0.02 -0.27 -0.04 2.99 2.66 1nwoA1 LYS 128 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89