============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 35 0.900 80.599 138.601 146.441 -99.200 -91.000 TYR 37 0.840 75.326 142.120 137.375 -99.200 -91.000 HIS 44 0.900 78.734 144.322 126.896 -99.200 -91.000 PHE 90 1.000 84.899 159.802 143.529 -99.200 -91.000 PHE 121 1.000 83.678 146.745 150.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jj2J1 MET 1 HA -0.00 -0.06 0.16 -0.75 4.52 3.86 1jj2J1 MET 1 HB2 0.00 0.01 -0.04 -0.04 2.15 2.08 1jj2J1 MET 1 HB3 -0.06 -0.05 0.12 -0.04 2.03 2.00 1jj2J1 MET 1 HG2 0.03 -0.02 0.05 -0.04 2.63 2.65 1jj2J1 MET 1 HG3 0.08 -0.02 0.03 -0.04 2.56 2.61 1jj2J1 MET 1 HE3 0.14 -0.02 0.02 -0.04 2.10 2.20 1jj2J1 GLU 2 H -0.07 0.09 0.10 -0.55 8.60 8.18 1jj2J1 GLU 2 HA -0.03 0.01 0.58 -0.75 4.29 4.09 1jj2J1 GLU 2 HB2 -0.09 0.01 0.20 -0.04 2.09 2.17 1jj2J1 GLU 2 HB3 -0.07 0.19 -0.01 -0.04 1.99 2.06 1jj2J1 GLU 2 HG2 -0.03 -0.07 0.09 -0.04 2.34 2.29 1jj2J1 GLU 2 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.25 1jj2J1 ALA 3 H -0.02 0.06 0.17 -0.55 8.40 8.06 1jj2J1 ALA 3 HA -0.01 0.04 0.40 -0.75 4.34 4.00 1jj2J1 ALA 3 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.45 1jj2J1 LEU 4 H -0.01 0.10 0.20 -0.55 8.37 8.12 1jj2J1 LEU 4 HA -0.04 0.22 0.46 -0.75 4.35 4.23 1jj2J1 LEU 4 HB2 0.00 -0.01 0.16 -0.04 1.64 1.75 1jj2J1 LEU 4 HB3 0.00 -0.06 -0.13 -0.04 1.64 1.41 1jj2J1 LEU 4 HG -0.01 0.07 -0.02 -0.04 1.64 1.64 1jj2J1 LEU 4 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 1jj2J1 LEU 4 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.64 1jj2J1 GLY 5 H -0.00 -0.01 -0.10 -0.55 8.43 7.77 1jj2J1 GLY 5 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.73 1jj2J1 GLY 5 HA3 -0.00 0.15 0.56 -0.51 4.01 4.20 1jj2J1 ALA 6 H 0.01 0.10 -0.01 -0.55 8.40 7.95 1jj2J1 ALA 6 HA 0.01 0.13 0.50 -0.75 4.34 4.23 1jj2J1 ALA 6 HB3 0.03 0.05 -0.19 -0.04 1.41 1.25 1jj2J1 ASP 7 H 0.02 0.55 0.25 -0.55 8.40 8.66 1jj2J1 ASP 7 HA 0.02 0.11 0.79 -0.75 4.63 4.79 1jj2J1 ASP 7 HB2 0.01 0.03 0.15 -0.04 2.71 2.87 1jj2J1 ASP 7 HB3 0.02 0.02 -0.04 -0.04 2.70 2.65 1jj2J1 VAL 8 H 0.02 0.20 0.18 -0.55 8.24 8.10 1jj2J1 VAL 8 HA 0.03 0.22 1.11 -0.75 4.13 4.73 1jj2J1 VAL 8 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 1jj2J1 VAL 8 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.67 1jj2J1 VAL 8 HG23 0.03 0.07 -0.27 -0.04 0.95 0.73 1jj2J1 THR 9 H 0.02 0.41 0.10 -0.55 8.28 8.27 1jj2J1 THR 9 HA 0.01 0.11 0.74 -0.75 4.39 4.50 1jj2J1 THR 9 HB 0.02 0.14 0.12 -0.04 4.32 4.56 1jj2J1 THR 9 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1jj2J1 GLN 10 H 0.00 0.18 -0.06 -0.55 8.47 8.04 1jj2J1 GLN 10 HA -0.01 -0.12 0.18 -0.75 4.36 3.66 1jj2J1 GLN 10 HB2 -0.03 0.04 -0.01 -0.04 2.15 2.12 1jj2J1 GLN 10 HB3 -0.05 0.03 -0.23 -0.04 2.02 1.73 1jj2J1 GLN 10 HG2 -0.10 0.10 -0.44 -0.04 2.40 1.91 1jj2J1 GLN 10 HG3 -0.03 -0.10 -0.25 -0.04 2.39 1.97 1jj2J1 GLN 10 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 1jj2J1 GLN 10 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.61 1jj2J1 GLY 11 H -0.01 0.05 0.28 -0.55 8.43 8.21 1jj2J1 GLY 11 HA2 0.00 0.23 0.86 -0.51 4.01 4.59 1jj2J1 GLY 11 HA3 0.01 -0.11 0.42 -0.51 4.01 3.81 1jj2J1 LEU 12 H -0.02 0.28 0.13 -0.55 8.37 8.21 1jj2J1 LEU 12 HA -0.01 0.19 0.98 -0.75 4.35 4.76 1jj2J1 LEU 12 HB2 -0.03 0.09 0.03 -0.04 1.64 1.68 1jj2J1 LEU 12 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.60 1jj2J1 LEU 12 HG -0.02 -0.12 -0.10 -0.04 1.64 1.35 1jj2J1 LEU 12 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1jj2J1 LEU 12 HD23 -0.01 0.07 -0.12 -0.04 0.89 0.78 1jj2J1 GLU 13 H -0.01 0.16 0.16 -0.55 8.60 8.36 1jj2J1 GLU 13 HA -0.02 0.31 0.93 -0.75 4.29 4.75 1jj2J1 GLU 13 HB2 0.03 -0.03 -0.10 -0.04 2.09 1.94 1jj2J1 GLU 13 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 1jj2J1 GLU 13 HG2 0.04 0.11 -0.23 -0.04 2.34 2.23 1jj2J1 GLU 13 HG3 0.04 -0.07 -0.32 -0.04 2.34 1.95 1jj2J1 LYS 14 H -0.01 0.42 0.10 -0.55 8.42 8.37 1jj2J1 LYS 14 HA -0.02 -0.04 0.16 -0.75 4.32 3.67 1jj2J1 LYS 14 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1jj2J1 LYS 14 HB3 -0.04 -0.04 0.14 -0.04 1.79 1.80 1jj2J1 LYS 14 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.26 1jj2J1 LYS 14 HG3 -0.01 0.21 0.01 -0.04 1.46 1.63 1jj2J1 LYS 14 HD2 0.01 -0.05 0.08 -0.04 1.69 1.69 1jj2J1 LYS 14 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.59 1jj2J1 LYS 14 HE2 -0.01 -0.07 0.03 -0.04 2.99 2.91 1jj2J1 LYS 14 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.94 1jj2J1 GLY 15 H -0.02 0.66 0.24 -0.55 8.43 8.76 1jj2J1 GLY 15 HA2 -0.03 0.02 0.36 -0.51 4.01 3.85 1jj2J1 GLY 15 HA3 -0.04 0.12 0.69 -0.51 4.01 4.27 1jj2J1 SER 16 H -0.02 0.50 -0.18 -0.55 8.46 8.21 1jj2J1 SER 16 HA -0.01 0.07 0.47 -0.75 4.49 4.27 1jj2J1 SER 16 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 1jj2J1 SER 16 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 1jj2J1 LEU 17 H -0.01 0.15 0.23 -0.55 8.37 8.20 1jj2J1 LEU 17 HA -0.01 0.31 1.04 -0.75 4.35 4.93 1jj2J1 LEU 17 HB2 -0.01 -0.04 0.18 -0.04 1.64 1.73 1jj2J1 LEU 17 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1jj2J1 LEU 17 HG -0.01 0.05 0.01 -0.04 1.64 1.65 1jj2J1 LEU 17 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1jj2J1 LEU 17 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1jj2J1 ILE 18 H -0.02 0.78 0.36 -0.55 8.25 8.82 1jj2J1 ILE 18 HA -0.01 0.18 0.94 -0.75 4.18 4.53 1jj2J1 ILE 18 HB -0.03 0.05 -0.16 -0.04 1.89 1.72 1jj2J1 ILE 18 HG12 -0.02 0.10 -0.14 -0.04 1.49 1.39 1jj2J1 ILE 18 HG13 -0.03 0.00 -0.35 -0.04 1.21 0.79 1jj2J1 ILE 18 HG23 -0.02 -0.01 -0.33 -0.04 0.93 0.52 1jj2J1 ILE 18 HD13 -0.04 -0.02 -0.32 -0.04 0.88 0.46 1jj2J1 THR 19 H -0.02 0.52 0.35 -0.55 8.28 8.59 1jj2J1 THR 19 HA -0.01 0.17 0.69 -0.75 4.39 4.48 1jj2J1 THR 19 HB -0.02 -0.01 0.16 -0.04 4.32 4.42 1jj2J1 THR 19 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.05 1jj2J1 CYS 20 H -0.02 0.66 0.31 -0.55 8.50 8.90 1jj2J1 CYS 20 HA -0.03 0.23 0.85 -0.75 4.58 4.87 1jj2J1 CYS 20 HB2 -0.02 -0.09 -0.30 -0.04 2.97 2.51 1jj2J1 CYS 20 HB3 -0.02 0.27 0.23 -0.04 2.97 3.41 1jj2J1 ALA 21 H -0.03 0.42 0.16 -0.55 8.40 8.40 1jj2J1 ALA 21 HA -0.02 0.11 0.61 -0.75 4.34 4.30 1jj2J1 ALA 21 HB3 -0.03 0.08 0.11 -0.04 1.41 1.53 1jj2J1 ASP 22 H -0.02 0.66 0.08 -0.55 8.40 8.58 1jj2J1 ASP 22 HA -0.01 0.24 0.79 -0.75 4.63 4.89 1jj2J1 ASP 22 HB2 -0.02 -0.04 0.20 -0.04 2.71 2.81 1jj2J1 ASP 22 HB3 -0.02 0.12 -0.09 -0.04 2.70 2.67 1jj2J1 ASN 23 H -0.01 0.23 0.22 -0.55 8.53 8.42 1jj2J1 ASN 23 HA -0.01 0.23 0.96 -0.75 4.76 5.19 1jj2J1 ASN 23 HB2 -0.01 0.04 0.19 -0.04 2.88 3.07 1jj2J1 ASN 23 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 1jj2J1 ASN 23 HD21 -0.00 0.00 0.08 -0.04 7.03 7.06 1jj2J1 ASN 23 HD22 -0.00 0.07 0.08 -0.04 7.74 7.84 1jj2J1 THR 24 H -0.01 0.16 -0.23 -0.55 8.28 7.65 1jj2J1 THR 24 HA -0.01 0.19 0.50 -0.75 4.39 4.32 1jj2J1 THR 24 HB -0.02 0.09 0.02 -0.04 4.32 4.37 1jj2J1 THR 24 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1jj2J1 GLY 25 H -0.01 0.14 -0.19 -0.55 8.43 7.83 1jj2J1 GLY 25 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1jj2J1 GLY 25 HA3 -0.01 0.24 0.88 -0.51 4.01 4.60 1jj2J1 ALA 26 H -0.01 0.02 -0.10 -0.55 8.40 7.76 1jj2J1 ALA 26 HA -0.01 0.17 0.87 -0.75 4.34 4.61 1jj2J1 ALA 26 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 1jj2J1 ARG 27 H -0.01 0.56 0.26 -0.55 8.46 8.71 1jj2J1 ARG 27 HA -0.01 0.22 0.91 -0.75 4.34 4.71 1jj2J1 ARG 27 HB2 -0.01 -0.07 -0.04 -0.04 1.90 1.74 1jj2J1 ARG 27 HB3 -0.01 0.01 0.00 -0.04 1.80 1.77 1jj2J1 ARG 27 HG2 -0.01 0.05 -0.11 -0.04 1.67 1.56 1jj2J1 ARG 27 HG3 -0.01 -0.03 -0.14 -0.04 1.67 1.45 1jj2J1 ARG 27 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.08 1jj2J1 ARG 27 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 1jj2J1 GLU 28 H -0.01 0.24 0.27 -0.55 8.60 8.55 1jj2J1 GLU 28 HA -0.01 0.32 1.08 -0.75 4.29 4.92 1jj2J1 GLU 28 HB2 -0.01 0.04 -0.05 -0.04 2.09 2.03 1jj2J1 GLU 28 HB3 -0.01 -0.14 0.13 -0.04 1.99 1.93 1jj2J1 GLU 28 HG2 -0.01 -0.07 -0.29 -0.04 2.34 1.93 1jj2J1 GLU 28 HG3 -0.01 0.11 -0.01 -0.04 2.34 2.39 1jj2J1 LEU 29 H -0.02 0.87 0.34 -0.55 8.37 9.02 1jj2J1 LEU 29 HA -0.02 0.21 1.03 -0.75 4.35 4.82 1jj2J1 LEU 29 HB2 -0.03 -0.01 -0.12 -0.04 1.64 1.45 1jj2J1 LEU 29 HB3 -0.02 0.01 -0.18 -0.04 1.64 1.41 1jj2J1 LEU 29 HG -0.02 -0.05 -0.47 -0.04 1.64 1.06 1jj2J1 LEU 29 HD13 -0.03 -0.00 -0.31 -0.04 0.93 0.55 1jj2J1 LEU 29 HD23 -0.02 0.01 -0.27 -0.04 0.89 0.57 1jj2J1 LYS 30 H -0.02 0.68 0.32 -0.55 8.42 8.85 1jj2J1 LYS 30 HA -0.02 0.35 1.00 -0.75 4.32 4.89 1jj2J1 LYS 30 HB2 -0.01 -0.03 -0.04 -0.04 1.87 1.75 1jj2J1 LYS 30 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1jj2J1 LYS 30 HG2 -0.02 0.11 -0.43 -0.04 1.46 1.07 1jj2J1 LYS 30 HG3 -0.02 0.12 -0.11 -0.04 1.46 1.42 1jj2J1 LYS 30 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.48 1jj2J1 LYS 30 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.58 1jj2J1 LYS 30 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1jj2J1 LYS 30 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1jj2J1 VAL 31 H -0.02 0.63 0.16 -0.55 8.24 8.46 1jj2J1 VAL 31 HA -0.02 0.08 0.46 -0.75 4.13 3.90 1jj2J1 VAL 31 HB -0.02 -0.00 0.16 -0.04 2.12 2.21 1jj2J1 VAL 31 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 1jj2J1 VAL 31 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.81 1jj2J1 ILE 32 H -0.01 0.52 0.37 -0.55 8.25 8.58 1jj2J1 ILE 32 HA -0.01 0.17 1.01 -0.75 4.18 4.60 1jj2J1 ILE 32 HB -0.00 -0.00 -0.11 -0.04 1.89 1.73 1jj2J1 ILE 32 HG12 -0.01 0.03 -0.17 -0.04 1.49 1.30 1jj2J1 ILE 32 HG13 -0.01 0.08 -0.25 -0.04 1.21 0.99 1jj2J1 ILE 32 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1jj2J1 ILE 32 HD13 -0.01 0.00 -0.20 -0.04 0.88 0.63 1jj2J1 SER 33 H 0.00 0.33 0.31 -0.55 8.46 8.54 1jj2J1 SER 33 HA 0.02 0.15 0.56 -0.75 4.49 4.46 1jj2J1 SER 33 HB2 0.03 -0.08 -0.08 -0.04 3.95 3.77 1jj2J1 SER 33 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 1jj2J1 VAL 34 H 0.05 0.25 0.09 -0.55 8.24 8.08 1jj2J1 VAL 34 HA 0.03 0.13 0.97 -0.75 4.13 4.50 1jj2J1 VAL 34 HB -0.03 -0.03 0.06 -0.04 2.12 2.07 1jj2J1 VAL 34 HG13 -0.02 0.07 -0.08 -0.04 0.97 0.90 1jj2J1 VAL 34 HG23 -0.13 0.05 -0.46 -0.04 0.95 0.37 1jj2J1 HIS 35 H 0.15 0.68 0.38 -0.55 8.41 9.07 1jj2J1 HIS 35 HA 0.05 -0.06 0.41 -0.75 4.63 4.27 1jj2J1 HIS 35 HB2 0.03 -0.03 0.09 -0.04 3.26 3.31 1jj2J1 HIS 35 HB3 0.05 0.01 0.24 -0.04 3.20 3.47 1jj2J1 HIS 35 HD2 0.06 0.03 -0.19 -0.04 6.97 6.82 1jj2J1 HIS 35 HE1 0.03 -0.00 0.00 -0.04 7.75 7.73 1jj2J1 GLY 36 H -0.49 0.08 0.20 -0.55 8.43 7.68 1jj2J1 GLY 36 HA2 -0.20 -0.01 0.35 -0.51 4.01 3.64 1jj2J1 GLY 36 HA3 -0.10 0.07 0.41 -0.51 4.01 3.89 1jj2J1 TYR 37 H 0.09 0.31 -0.23 -0.55 8.29 7.91 1jj2J1 TYR 37 HA -0.01 0.21 0.98 -0.75 4.56 4.99 1jj2J1 TYR 37 HB2 0.01 0.06 -0.11 -0.04 3.06 2.98 1jj2J1 TYR 37 HB3 0.00 0.04 0.06 -0.04 2.98 3.04 1jj2J1 TYR 37 HD2 0.01 0.00 -0.10 -0.04 7.15 7.03 1jj2J1 TYR 37 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1jj2J1 SER 38 H -0.74 0.35 0.18 -0.55 8.46 7.70 1jj2J1 SER 38 HA -0.26 0.07 0.73 -0.75 4.49 4.28 1jj2J1 SER 38 HB2 -0.14 -0.02 0.06 -0.04 3.95 3.81 1jj2J1 SER 38 HB3 -0.16 0.01 -0.14 -0.04 3.93 3.60 1jj2J1 GLY 39 H -0.21 0.09 0.03 -0.55 8.43 7.79 1jj2J1 GLY 39 HA2 -0.27 0.17 0.66 -0.51 4.01 4.06 1jj2J1 GLY 39 HA3 0.01 0.01 0.37 -0.51 4.01 3.88 1jj2J1 THR 40 H 0.03 0.35 0.19 -0.55 8.28 8.30 1jj2J1 THR 40 HA -0.02 0.10 0.50 -0.75 4.39 4.22 1jj2J1 THR 40 HB -0.01 0.14 -0.14 -0.04 4.32 4.26 1jj2J1 THR 40 HG23 0.02 0.03 -0.16 -0.04 1.22 1.06 1jj2J1 LYS 41 H 0.00 0.14 0.13 -0.55 8.42 8.14 1jj2J1 LYS 41 HA 0.02 -0.00 0.38 -0.75 4.32 3.96 1jj2J1 LYS 41 HB2 0.00 0.01 0.16 -0.04 1.87 2.01 1jj2J1 LYS 41 HB3 0.01 0.02 0.13 -0.04 1.79 1.91 1jj2J1 LYS 41 HG2 0.01 0.05 -0.18 -0.04 1.46 1.30 1jj2J1 LYS 41 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1jj2J1 LYS 41 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1jj2J1 LYS 41 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1jj2J1 LYS 41 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1jj2J1 LYS 41 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 1jj2J1 ASN 42 H 0.04 0.11 0.18 -0.55 8.53 8.31 1jj2J1 ASN 42 HA 0.06 -0.00 0.36 -0.75 4.76 4.42 1jj2J1 ASN 42 HB2 0.01 0.26 0.15 -0.04 2.88 3.26 1jj2J1 ASN 42 HB3 0.02 -0.02 0.12 -0.04 2.79 2.87 1jj2J1 ASN 42 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 1jj2J1 ASN 42 HD22 0.01 0.07 -0.11 -0.04 7.74 7.66 1jj2J1 ARG 43 H 0.04 0.51 -0.50 -0.55 8.46 7.97 1jj2J1 ARG 43 HA -0.01 0.05 0.56 -0.75 4.34 4.19 1jj2J1 ARG 43 HB2 0.03 0.02 -0.01 -0.04 1.90 1.90 1jj2J1 ARG 43 HB3 0.07 -0.12 0.13 -0.04 1.80 1.84 1jj2J1 ARG 43 HG2 0.14 0.03 -0.41 -0.04 1.67 1.39 1jj2J1 ARG 43 HG3 0.04 0.01 -0.02 -0.04 1.67 1.66 1jj2J1 ARG 43 HD2 0.11 -0.10 -0.06 -0.04 3.22 3.12 1jj2J1 ARG 43 HD3 0.13 0.02 -0.06 -0.04 3.22 3.27 1jj2J1 HIS 44 H -0.01 0.12 0.16 -0.55 8.41 8.14 1jj2J1 HIS 44 HA 0.03 0.11 0.52 -0.75 4.63 4.54 1jj2J1 HIS 44 HB2 0.01 -0.04 0.11 -0.04 3.26 3.31 1jj2J1 HIS 44 HB3 0.01 0.03 0.05 -0.04 3.20 3.24 1jj2J1 HIS 44 HD2 0.02 0.05 -0.14 -0.04 6.97 6.85 1jj2J1 HIS 44 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1jj2J1 PRO 45 HA 0.18 -0.00 0.40 -0.51 4.44 4.50 1jj2J1 PRO 45 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.19 1jj2J1 PRO 45 HB3 0.26 0.03 0.09 -0.04 2.02 2.36 1jj2J1 PRO 45 HG2 0.02 -0.08 0.13 -0.04 2.03 2.06 1jj2J1 PRO 45 HG3 0.07 0.08 0.11 -0.04 2.03 2.25 1jj2J1 PRO 45 HD2 0.06 0.07 0.28 -0.04 3.68 4.05 1jj2J1 PRO 45 HD3 0.12 0.19 0.24 -0.04 3.65 4.16 1jj2J1 LYS 46 H -0.58 0.11 0.18 -0.55 8.42 7.57 1jj2J1 LYS 46 HA -0.11 0.26 1.06 -0.75 4.32 4.78 1jj2J1 LYS 46 HB2 -0.08 -0.02 0.01 -0.04 1.87 1.73 1jj2J1 LYS 46 HB3 -0.05 0.09 -0.00 -0.04 1.79 1.79 1jj2J1 LYS 46 HG2 -0.19 -0.05 0.10 -0.04 1.46 1.29 1jj2J1 LYS 46 HG3 -0.23 -0.04 -0.05 -0.04 1.46 1.09 1jj2J1 LYS 46 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1jj2J1 LYS 46 HD3 0.02 0.04 -0.01 -0.04 1.68 1.68 1jj2J1 LYS 46 HE2 0.15 0.00 -0.01 -0.04 2.99 3.09 1jj2J1 LYS 46 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.97 1jj2J1 ALA 47 H -0.09 0.62 0.08 -0.55 8.40 8.47 1jj2J1 ALA 47 HA -0.11 0.16 0.72 -0.75 4.34 4.36 1jj2J1 ALA 47 HB3 -0.07 0.01 -0.25 -0.04 1.41 1.07 1jj2J1 GLY 48 H -0.03 0.28 0.07 -0.55 8.43 8.20 1jj2J1 GLY 48 HA2 -0.02 0.10 0.70 -0.51 4.01 4.27 1jj2J1 GLY 48 HA3 -0.01 0.04 0.26 -0.51 4.01 3.79 1jj2J1 LEU 49 H -0.01 0.14 0.00 -0.55 8.37 7.96 1jj2J1 LEU 49 HA -0.03 0.05 0.22 -0.75 4.35 3.84 1jj2J1 LEU 49 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1jj2J1 LEU 49 HB3 0.01 0.06 -0.17 -0.04 1.64 1.50 1jj2J1 LEU 49 HG -0.12 -0.10 -0.18 -0.04 1.64 1.20 1jj2J1 LEU 49 HD13 0.05 0.01 -0.08 -0.04 0.93 0.87 1jj2J1 LEU 49 HD23 -0.10 0.11 -0.20 -0.04 0.89 0.65 1jj2J1 GLY 50 H 0.04 0.61 0.26 -0.55 8.43 8.79 1jj2J1 GLY 50 HA2 0.21 0.01 0.34 -0.51 4.01 4.06 1jj2J1 GLY 50 HA3 0.08 0.10 0.45 -0.51 4.01 4.13 1jj2J1 ASP 51 H 0.05 0.34 -0.21 -0.55 8.40 8.04 1jj2J1 ASP 51 HA 0.12 0.20 0.67 -0.75 4.63 4.87 1jj2J1 ASP 51 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1jj2J1 ASP 51 HB3 0.04 0.03 -0.06 -0.04 2.70 2.67 1jj2J1 LYS 52 H 0.13 0.23 0.21 -0.55 8.42 8.43 1jj2J1 LYS 52 HA -0.10 0.25 0.99 -0.75 4.32 4.72 1jj2J1 LYS 52 HB2 0.01 0.05 0.08 -0.04 1.87 1.98 1jj2J1 LYS 52 HB3 -0.01 -0.06 0.20 -0.04 1.79 1.88 1jj2J1 LYS 52 HG2 -0.07 -0.08 -0.11 -0.04 1.46 1.16 1jj2J1 LYS 52 HG3 -0.16 0.17 0.06 -0.04 1.46 1.49 1jj2J1 LYS 52 HD2 -0.14 -0.01 -0.09 -0.04 1.69 1.41 1jj2J1 LYS 52 HD3 -0.16 0.02 -0.05 -0.04 1.68 1.45 1jj2J1 LYS 52 HE2 -0.39 0.01 -0.00 -0.04 2.99 2.57 1jj2J1 LYS 52 HE3 -0.37 -0.06 -0.04 -0.04 2.99 2.48 1jj2J1 ILE 53 H -0.05 0.48 0.22 -0.55 8.25 8.35 1jj2J1 ILE 53 HA 0.03 0.08 1.13 -0.75 4.18 4.68 1jj2J1 ILE 53 HB -0.01 0.12 0.04 -0.04 1.89 2.00 1jj2J1 ILE 53 HG12 -0.05 0.00 -0.20 -0.04 1.49 1.21 1jj2J1 ILE 53 HG13 -0.03 -0.02 -0.42 -0.04 1.21 0.70 1jj2J1 ILE 53 HG23 -0.02 -0.01 -0.31 -0.04 0.93 0.56 1jj2J1 ILE 53 HD13 -0.03 -0.02 -0.28 -0.04 0.88 0.50 1jj2J1 THR 54 H 0.02 0.53 0.31 -0.55 8.28 8.59 1jj2J1 THR 54 HA -0.00 0.17 0.88 -0.75 4.39 4.69 1jj2J1 THR 54 HB 0.01 -0.13 0.10 -0.04 4.32 4.26 1jj2J1 THR 54 HG23 0.00 0.04 -0.10 -0.04 1.22 1.12 1jj2J1 VAL 55 H -0.01 1.00 0.38 -0.55 8.24 9.06 1jj2J1 VAL 55 HA -0.01 0.16 0.94 -0.75 4.13 4.46 1jj2J1 VAL 55 HB -0.03 -0.03 -0.30 -0.04 2.12 1.72 1jj2J1 VAL 55 HG13 -0.02 0.06 -0.26 -0.04 0.97 0.71 1jj2J1 VAL 55 HG23 -0.03 -0.01 -0.61 -0.04 0.95 0.26 1jj2J1 SER 56 H -0.01 0.48 0.30 -0.55 8.46 8.69 1jj2J1 SER 56 HA -0.01 0.40 0.99 -0.75 4.49 5.12 1jj2J1 SER 56 HB2 -0.01 0.10 -0.06 -0.04 3.95 3.95 1jj2J1 SER 56 HB3 -0.01 -0.03 -0.12 -0.04 3.93 3.73 1jj2J1 VAL 57 H -0.01 0.52 0.13 -0.55 8.24 8.32 1jj2J1 VAL 57 HA -0.01 0.12 0.89 -0.75 4.13 4.38 1jj2J1 VAL 57 HB -0.01 0.12 0.07 -0.04 2.12 2.26 1jj2J1 VAL 57 HG13 -0.01 -0.04 -0.27 -0.04 0.97 0.60 1jj2J1 VAL 57 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.78 1jj2J1 THR 58 H -0.01 0.50 0.31 -0.55 8.28 8.54 1jj2J1 THR 58 HA -0.01 0.15 0.72 -0.75 4.39 4.50 1jj2J1 THR 58 HB -0.01 -0.04 -0.06 -0.04 4.32 4.17 1jj2J1 THR 58 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 1jj2J1 LYS 59 H -0.01 0.28 0.27 -0.55 8.42 8.41 1jj2J1 LYS 59 HA -0.01 0.27 0.91 -0.75 4.32 4.74 1jj2J1 LYS 59 HB2 -0.01 -0.16 0.13 -0.04 1.87 1.79 1jj2J1 LYS 59 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 1jj2J1 LYS 59 HG2 -0.01 0.13 -0.02 -0.04 1.46 1.52 1jj2J1 LYS 59 HG3 -0.01 -0.05 -0.36 -0.04 1.46 0.99 1jj2J1 LYS 59 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.55 1jj2J1 LYS 59 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1jj2J1 LYS 59 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 1jj2J1 LYS 59 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 1jj2J1 GLY 60 H -0.01 0.32 0.20 -0.55 8.43 8.39 1jj2J1 GLY 60 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 1jj2J1 GLY 60 HA3 -0.01 0.16 1.00 -0.51 4.01 4.65 1jj2J1 THR 61 H -0.01 0.62 0.29 -0.55 8.28 8.64 1jj2J1 THR 61 HA -0.00 0.13 0.52 -0.75 4.39 4.28 1jj2J1 THR 61 HB -0.01 -0.01 0.11 -0.04 4.32 4.36 1jj2J1 THR 61 HG23 -0.01 0.05 0.15 -0.04 1.22 1.37 1jj2J1 PRO 62 HA -0.00 0.10 0.38 -0.51 4.44 4.41 1jj2J1 PRO 62 HB2 -0.00 -0.03 0.11 -0.04 2.28 2.32 1jj2J1 PRO 62 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 1jj2J1 PRO 62 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 1jj2J1 PRO 62 HG3 -0.00 0.08 0.15 -0.04 2.03 2.21 1jj2J1 PRO 62 HD2 -0.00 0.07 0.24 -0.04 3.68 3.95 1jj2J1 PRO 62 HD3 -0.00 0.19 0.30 -0.04 3.65 4.09 1jj2J1 GLU 63 H -0.00 0.04 -0.22 -0.55 8.60 7.88 1jj2J1 GLU 63 HA -0.00 0.11 0.38 -0.75 4.29 4.02 1jj2J1 GLU 63 HB2 -0.01 -0.03 0.00 -0.04 2.09 2.01 1jj2J1 GLU 63 HB3 -0.01 0.04 0.02 -0.04 1.99 2.01 1jj2J1 GLU 63 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 1jj2J1 GLU 63 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 1jj2J1 MET 64 H -0.01 0.19 -0.31 -0.55 8.47 7.79 1jj2J1 MET 64 HA -0.01 0.08 0.53 -0.75 4.52 4.36 1jj2J1 MET 64 HB2 -0.01 0.06 -0.03 -0.04 2.15 2.13 1jj2J1 MET 64 HB3 -0.01 -0.10 -0.18 -0.04 2.03 1.71 1jj2J1 MET 64 HG2 -0.01 -0.05 -0.07 -0.04 2.63 2.46 1jj2J1 MET 64 HG3 -0.01 -0.08 -0.28 -0.04 2.56 2.16 1jj2J1 MET 64 HE3 -0.02 -0.04 -0.15 -0.04 2.10 1.85 1jj2J1 ARG 65 H -0.01 0.43 -0.22 -0.55 8.46 8.11 1jj2J1 ARG 65 HA -0.01 -0.04 0.19 -0.75 4.34 3.73 1jj2J1 ARG 65 HB2 -0.01 0.07 -0.02 -0.04 1.90 1.91 1jj2J1 ARG 65 HB3 -0.01 0.01 -0.14 -0.04 1.80 1.62 1jj2J1 ARG 65 HG2 -0.01 0.08 -0.30 -0.04 1.67 1.39 1jj2J1 ARG 65 HG3 -0.01 -0.11 -0.40 -0.04 1.67 1.11 1jj2J1 ARG 65 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 1jj2J1 ARG 65 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 1jj2J1 ARG 66 H -0.01 0.55 0.24 -0.55 8.46 8.69 1jj2J1 ARG 66 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 1jj2J1 ARG 66 HB2 -0.01 0.29 -0.06 -0.04 1.90 2.08 1jj2J1 ARG 66 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.80 1jj2J1 ARG 66 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1jj2J1 ARG 66 HG3 -0.01 -0.03 -0.17 -0.04 1.67 1.42 1jj2J1 ARG 66 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1jj2J1 ARG 66 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 1jj2J1 GLN 67 H -0.01 0.40 -0.67 -0.55 8.47 7.64 1jj2J1 GLN 67 HA -0.01 0.04 0.49 -0.75 4.36 4.12 1jj2J1 GLN 67 HB2 -0.01 0.15 0.10 -0.04 2.15 2.35 1jj2J1 GLN 67 HB3 -0.01 -0.07 -0.08 -0.04 2.02 1.81 1jj2J1 GLN 67 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.30 1jj2J1 GLN 67 HG3 -0.01 0.27 -0.03 -0.04 2.39 2.58 1jj2J1 GLN 67 HE21 -0.01 -0.18 -0.05 -0.04 6.97 6.70 1jj2J1 GLN 67 HE22 -0.01 0.88 0.29 -0.04 7.69 8.80 1jj2J1 VAL 68 H -0.01 0.16 0.20 -0.55 8.24 8.04 1jj2J1 VAL 68 HA -0.01 0.26 1.03 -0.75 4.13 4.66 1jj2J1 VAL 68 HB -0.00 -0.05 0.23 -0.04 2.12 2.25 1jj2J1 VAL 68 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1jj2J1 VAL 68 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 1jj2J1 LEU 69 H -0.01 0.50 0.22 -0.55 8.37 8.53 1jj2J1 LEU 69 HA -0.01 0.19 0.95 -0.75 4.35 4.72 1jj2J1 LEU 69 HB2 -0.02 -0.03 -0.10 -0.04 1.64 1.45 1jj2J1 LEU 69 HB3 -0.02 -0.01 0.15 -0.04 1.64 1.72 1jj2J1 LEU 69 HG -0.01 -0.07 -0.62 -0.04 1.64 0.89 1jj2J1 LEU 69 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1jj2J1 LEU 69 HD23 -0.01 0.05 -0.09 -0.04 0.89 0.80 1jj2J1 GLU 70 H -0.03 0.25 0.25 -0.55 8.60 8.52 1jj2J1 GLU 70 HA -0.03 0.18 0.92 -0.75 4.29 4.61 1jj2J1 GLU 70 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.01 1jj2J1 GLU 70 HB3 -0.06 0.07 -0.08 -0.04 1.99 1.88 1jj2J1 GLU 70 HG2 -0.06 0.03 -0.05 -0.04 2.34 2.21 1jj2J1 GLU 70 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 1jj2J1 ALA 71 H -0.07 0.63 0.34 -0.55 8.40 8.75 1jj2J1 ALA 71 HA -0.12 0.08 0.67 -0.75 4.34 4.22 1jj2J1 ALA 71 HB3 -0.07 -0.02 -0.33 -0.04 1.41 0.95 1jj2J1 VAL 72 H -0.15 0.42 0.23 -0.55 8.24 8.18 1jj2J1 VAL 72 HA -0.19 0.32 1.07 -0.75 4.13 4.57 1jj2J1 VAL 72 HB -0.35 -0.02 0.05 -0.04 2.12 1.76 1jj2J1 VAL 72 HG13 -0.15 0.01 -0.30 -0.04 0.97 0.49 1jj2J1 VAL 72 HG23 -1.07 0.00 -0.20 -0.04 0.95 -0.36 1jj2J1 VAL 73 H -0.05 0.59 0.19 -0.55 8.24 8.42 1jj2J1 VAL 73 HA -0.07 0.07 0.62 -0.75 4.13 4.00 1jj2J1 VAL 73 HB -0.02 0.01 0.07 -0.04 2.12 2.14 1jj2J1 VAL 73 HG13 -0.06 -0.04 -0.31 -0.04 0.97 0.52 1jj2J1 VAL 73 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.75 1jj2J1 VAL 74 H -0.09 0.62 0.53 -0.55 8.24 8.75 1jj2J1 VAL 74 HA -0.08 0.12 0.88 -0.75 4.13 4.30 1jj2J1 VAL 74 HB -0.09 0.01 -0.03 -0.04 2.12 1.96 1jj2J1 VAL 74 HG13 -0.10 -0.00 -0.03 -0.04 0.97 0.80 1jj2J1 VAL 74 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.80 1jj2J1 ARG 75 H -0.19 0.41 0.30 -0.55 8.46 8.42 1jj2J1 ARG 75 HA -0.90 0.12 0.71 -0.75 4.34 3.51 1jj2J1 ARG 75 HB2 -0.22 -0.11 -0.05 -0.04 1.90 1.48 1jj2J1 ARG 75 HB3 -0.43 0.07 -0.02 -0.04 1.80 1.37 1jj2J1 ARG 75 HG2 -1.12 -0.03 -0.07 -0.04 1.67 0.41 1jj2J1 ARG 75 HG3 -0.34 0.03 -0.49 -0.04 1.67 0.83 1jj2J1 ARG 75 HD2 0.08 -0.14 -0.11 -0.04 3.22 3.01 1jj2J1 ARG 75 HD3 0.06 0.18 -0.13 -0.04 3.22 3.28 1jj2J1 GLN 76 H -0.24 0.31 0.22 -0.55 8.47 8.21 1jj2J1 GLN 76 HA -0.02 0.07 0.82 -0.75 4.36 4.47 1jj2J1 GLN 76 HB2 0.00 -0.04 0.14 -0.04 2.15 2.21 1jj2J1 GLN 76 HB3 -0.04 -0.03 -0.17 -0.04 2.02 1.74 1jj2J1 GLN 76 HG2 0.01 -0.09 -0.01 -0.04 2.40 2.28 1jj2J1 GLN 76 HG3 0.07 0.37 -0.12 -0.04 2.39 2.68 1jj2J1 GLN 76 HE21 0.02 0.20 -0.05 -0.04 6.97 7.10 1jj2J1 GLN 76 HE22 0.05 0.52 -0.07 -0.04 7.69 8.15 1jj2J1 ARG 77 H 0.04 0.09 0.04 -0.55 8.46 8.08 1jj2J1 ARG 77 HA 0.11 0.27 0.53 -0.75 4.34 4.50 1jj2J1 ARG 77 HB2 0.03 -0.05 0.08 -0.04 1.90 1.92 1jj2J1 ARG 77 HB3 0.04 0.03 -0.01 -0.04 1.80 1.81 1jj2J1 ARG 77 HG2 0.06 0.20 -0.30 -0.04 1.67 1.59 1jj2J1 ARG 77 HG3 0.04 -0.17 -0.23 -0.04 1.67 1.26 1jj2J1 ARG 77 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1jj2J1 ARG 77 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1jj2J1 LYS 78 H 0.04 -0.06 -0.04 -0.55 8.42 7.81 1jj2J1 LYS 78 HA 0.03 0.09 0.49 -0.75 4.32 4.19 1jj2J1 LYS 78 HB2 0.02 -0.07 0.14 -0.04 1.87 1.92 1jj2J1 LYS 78 HB3 0.03 -0.01 0.09 -0.04 1.79 1.85 1jj2J1 LYS 78 HG2 0.02 0.05 -0.10 -0.04 1.46 1.39 1jj2J1 LYS 78 HG3 0.02 0.12 -0.04 -0.04 1.46 1.52 1jj2J1 LYS 78 HD2 0.02 0.02 0.08 -0.04 1.69 1.77 1jj2J1 LYS 78 HD3 0.01 -0.04 0.02 -0.04 1.68 1.64 1jj2J1 LYS 78 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1jj2J1 LYS 78 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1jj2J1 PRO 79 HA 0.05 0.24 0.39 -0.51 4.44 4.62 1jj2J1 PRO 79 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.21 1jj2J1 PRO 79 HB3 0.02 -0.03 0.02 -0.04 2.02 1.98 1jj2J1 PRO 79 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1jj2J1 PRO 79 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1jj2J1 PRO 79 HD2 0.02 0.06 0.18 -0.04 3.68 3.91 1jj2J1 PRO 79 HD3 0.03 0.16 0.29 -0.04 3.65 4.09 1jj2J1 ILE 80 H 0.04 0.22 0.39 -0.55 8.25 8.35 1jj2J1 ILE 80 HA 0.04 0.13 0.86 -0.75 4.18 4.45 1jj2J1 ILE 80 HB 0.05 0.12 0.03 -0.04 1.89 2.04 1jj2J1 ILE 80 HG12 0.10 0.19 0.17 -0.04 1.49 1.91 1jj2J1 ILE 80 HG13 0.05 -0.04 -0.31 -0.04 1.21 0.88 1jj2J1 ILE 80 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 1jj2J1 ILE 80 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.82 1jj2J1 ARG 81 H 0.02 0.54 0.27 -0.55 8.46 8.74 1jj2J1 ARG 81 HA 0.01 0.32 1.05 -0.75 4.34 4.97 1jj2J1 ARG 81 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.82 1jj2J1 ARG 81 HB3 0.01 -0.12 0.12 -0.04 1.80 1.78 1jj2J1 ARG 81 HG2 0.01 0.03 -0.30 -0.04 1.67 1.37 1jj2J1 ARG 81 HG3 0.01 0.13 -0.14 -0.04 1.67 1.63 1jj2J1 ARG 81 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1jj2J1 ARG 81 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.13 1jj2J1 ARG 82 H 0.01 0.69 0.24 -0.55 8.46 8.84 1jj2J1 ARG 82 HA 0.01 0.22 0.84 -0.75 4.34 4.67 1jj2J1 ARG 82 HB2 0.01 0.02 0.09 -0.04 1.90 1.97 1jj2J1 ARG 82 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 1jj2J1 ARG 82 HG2 0.02 0.09 -0.00 -0.04 1.67 1.74 1jj2J1 ARG 82 HG3 0.02 0.01 -0.17 -0.04 1.67 1.49 1jj2J1 ARG 82 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 1jj2J1 ARG 82 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1jj2J1 PRO 83 HA 0.00 0.07 0.37 -0.51 4.44 4.37 1jj2J1 PRO 83 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 1jj2J1 PRO 83 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1jj2J1 PRO 83 HG2 0.00 0.06 0.11 -0.04 2.03 2.17 1jj2J1 PRO 83 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 1jj2J1 PRO 83 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1jj2J1 PRO 83 HD3 0.01 0.33 0.35 -0.04 3.65 4.29 1jj2J1 ASP 84 H 0.00 0.06 -0.36 -0.55 8.40 7.56 1jj2J1 ASP 84 HA 0.00 0.17 0.56 -0.75 4.63 4.60 1jj2J1 ASP 84 HB2 -0.00 0.04 0.16 -0.04 2.71 2.86 1jj2J1 ASP 84 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 1jj2J1 GLY 85 H 0.00 0.71 -0.37 -0.55 8.43 8.23 1jj2J1 GLY 85 HA2 0.00 0.01 0.29 -0.51 4.01 3.81 1jj2J1 GLY 85 HA3 0.00 0.10 0.55 -0.51 4.01 4.15 1jj2J1 THR 86 H -0.00 -0.02 -0.42 -0.55 8.28 7.29 1jj2J1 THR 86 HA -0.00 0.09 0.48 -0.75 4.39 4.20 1jj2J1 THR 86 HB -0.01 -0.09 0.00 -0.04 4.32 4.18 1jj2J1 THR 86 HG23 -0.02 0.06 0.01 -0.04 1.22 1.22 1jj2J1 ARG 87 H -0.01 0.13 0.24 -0.55 8.46 8.27 1jj2J1 ARG 87 HA 0.00 0.39 1.08 -0.75 4.34 5.06 1jj2J1 ARG 87 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 1jj2J1 ARG 87 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 1jj2J1 ARG 87 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.63 1jj2J1 ARG 87 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.60 1jj2J1 ARG 87 HD2 0.01 -0.04 -0.22 -0.04 3.22 2.93 1jj2J1 ARG 87 HD3 0.01 0.05 -0.25 -0.04 3.22 2.99 1jj2J1 VAL 88 H 0.01 0.48 0.39 -0.55 8.24 8.57 1jj2J1 VAL 88 HA -0.08 0.16 0.96 -0.75 4.13 4.42 1jj2J1 VAL 88 HB 0.03 -0.02 0.06 -0.04 2.12 2.14 1jj2J1 VAL 88 HG13 -0.21 0.00 -0.10 -0.04 0.97 0.62 1jj2J1 VAL 88 HG23 -0.03 0.00 -0.25 -0.04 0.95 0.64 1jj2J1 LYS 89 H -0.16 0.25 0.19 -0.55 8.42 8.15 1jj2J1 LYS 89 HA 0.13 0.22 0.72 -0.75 4.32 4.64 1jj2J1 LYS 89 HB2 0.05 0.38 0.06 -0.04 1.87 2.31 1jj2J1 LYS 89 HB3 0.02 -0.08 -0.20 -0.04 1.79 1.49 1jj2J1 LYS 89 HG2 -0.04 -0.11 -0.01 -0.04 1.46 1.26 1jj2J1 LYS 89 HG3 -0.04 -0.00 -0.12 -0.04 1.46 1.26 1jj2J1 LYS 89 HD2 0.01 0.13 -0.00 -0.04 1.69 1.78 1jj2J1 LYS 89 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 1jj2J1 LYS 89 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1jj2J1 LYS 89 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1jj2J1 PHE 90 H 0.36 0.56 0.24 -0.55 8.34 8.94 1jj2J1 PHE 90 HA 0.00 0.19 0.97 -0.75 4.62 5.03 1jj2J1 PHE 90 HB2 0.00 0.12 -0.05 -0.04 3.15 3.19 1jj2J1 PHE 90 HB3 0.00 -0.14 0.09 -0.04 3.06 2.97 1jj2J1 PHE 90 HD2 0.00 0.12 -0.01 -0.04 7.28 7.35 1jj2J1 PHE 90 HE2 0.01 0.00 -0.18 -0.04 7.38 7.17 1jj2J1 PHE 90 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.17 1jj2J1 GLU 91 H 0.15 0.11 0.13 -0.55 8.60 8.45 1jj2J1 GLU 91 HA 0.05 0.13 0.47 -0.75 4.29 4.19 1jj2J1 GLU 91 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1jj2J1 GLU 91 HB3 0.07 -0.03 0.08 -0.04 1.99 2.06 1jj2J1 GLU 91 HG2 0.03 0.02 0.10 -0.04 2.34 2.45 1jj2J1 GLU 91 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 1jj2J1 ASP 92 H 0.13 0.09 -0.24 -0.55 8.40 7.82 1jj2J1 ASP 92 HA 0.04 0.19 0.57 -0.75 4.63 4.67 1jj2J1 ASP 92 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 1jj2J1 ASP 92 HB3 0.03 0.04 -0.32 -0.04 2.70 2.41 1jj2J1 ASN 93 H 0.00 0.23 0.17 -0.55 8.53 8.39 1jj2J1 ASN 93 HA -0.04 0.28 0.81 -0.75 4.76 5.05 1jj2J1 ASN 93 HB2 -0.01 -0.00 0.21 -0.04 2.88 3.04 1jj2J1 ASN 93 HB3 -0.03 0.05 0.09 -0.04 2.79 2.86 1jj2J1 ASN 93 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 1jj2J1 ASN 93 HD22 0.00 0.07 0.11 -0.04 7.74 7.88 1jj2J1 ALA 94 H -0.09 0.59 0.33 -0.55 8.40 8.68 1jj2J1 ALA 94 HA -0.04 0.29 0.97 -0.75 4.34 4.80 1jj2J1 ALA 94 HB3 -0.06 -0.00 -0.11 -0.04 1.41 1.21 1jj2J1 ALA 95 H -0.05 0.74 0.41 -0.55 8.40 8.96 1jj2J1 ALA 95 HA -0.07 0.17 1.00 -0.75 4.34 4.68 1jj2J1 ALA 95 HB3 -0.06 -0.01 -0.25 -0.04 1.41 1.05 1jj2J1 VAL 96 H -0.09 0.56 0.28 -0.55 8.24 8.44 1jj2J1 VAL 96 HA -0.05 0.08 0.86 -0.75 4.13 4.27 1jj2J1 VAL 96 HB -0.08 0.01 0.07 -0.04 2.12 2.08 1jj2J1 VAL 96 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.76 1jj2J1 VAL 96 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.75 1jj2J1 ILE 97 H -0.05 0.08 0.06 -0.55 8.25 7.79 1jj2J1 ILE 97 HA -0.06 0.16 0.55 -0.75 4.18 4.08 1jj2J1 ILE 97 HB -0.04 -0.13 0.10 -0.04 1.89 1.78 1jj2J1 ILE 97 HG12 -0.04 0.08 -0.12 -0.04 1.49 1.37 1jj2J1 ILE 97 HG13 -0.04 -0.08 -0.02 -0.04 1.21 1.03 1jj2J1 ILE 97 HG23 -0.04 0.05 -0.08 -0.04 0.93 0.82 1jj2J1 ILE 97 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1jj2J1 VAL 98 H -0.08 0.65 0.28 -0.55 8.24 8.54 1jj2J1 VAL 98 HA -0.07 0.18 0.76 -0.75 4.13 4.24 1jj2J1 VAL 98 HB -0.17 -0.03 -0.20 -0.04 2.12 1.68 1jj2J1 VAL 98 HG13 -0.13 0.04 -0.30 -0.04 0.97 0.54 1jj2J1 VAL 98 HG23 -0.14 -0.06 -0.47 -0.04 0.95 0.24 1jj2J1 ASP 99 H -0.05 0.20 0.03 -0.55 8.40 8.04 1jj2J1 ASP 99 HA -0.03 0.27 0.91 -0.75 4.63 5.03 1jj2J1 ASP 99 HB2 -0.02 -0.09 0.21 -0.04 2.71 2.78 1jj2J1 ASP 99 HB3 -0.02 0.13 0.01 -0.04 2.70 2.78 1jj2J1 GLU 100 H -0.01 0.18 0.15 -0.55 8.60 8.37 1jj2J1 GLU 100 HA -0.01 0.13 0.37 -0.75 4.29 4.02 1jj2J1 GLU 100 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.12 1jj2J1 GLU 100 HB3 -0.00 0.06 0.03 -0.04 1.99 2.04 1jj2J1 GLU 100 HG2 -0.00 0.03 0.07 -0.04 2.34 2.39 1jj2J1 GLU 100 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.39 1jj2J1 ASN 101 H -0.01 0.02 -0.17 -0.55 8.53 7.83 1jj2J1 ASN 101 HA 0.00 0.21 0.56 -0.75 4.76 4.78 1jj2J1 ASN 101 HB2 -0.00 -0.06 -0.02 -0.04 2.88 2.75 1jj2J1 ASN 101 HB3 0.01 0.06 0.09 -0.04 2.79 2.90 1jj2J1 ASN 101 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.02 1jj2J1 ASN 101 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.71 1jj2J1 GLU 102 H -0.02 0.23 -0.57 -0.55 8.60 7.69 1jj2J1 GLU 102 HA -0.07 0.06 0.15 -0.75 4.29 3.67 1jj2J1 GLU 102 HB2 0.07 0.20 0.35 -0.04 2.09 2.67 1jj2J1 GLU 102 HB3 0.04 -0.07 0.14 -0.04 1.99 2.05 1jj2J1 GLU 102 HG2 -0.02 0.01 -0.16 -0.04 2.34 2.13 1jj2J1 GLU 102 HG3 0.02 0.01 -0.68 -0.04 2.34 1.66 1jj2J1 ASP 103 H -0.02 -0.09 -0.22 -0.55 8.40 7.53 1jj2J1 ASP 103 HA -0.00 0.17 0.54 -0.75 4.63 4.58 1jj2J1 ASP 103 HB2 -0.01 -0.09 -0.04 -0.04 2.71 2.53 1jj2J1 ASP 103 HB3 -0.00 0.17 -0.06 -0.04 2.70 2.76 1jj2J1 PRO 104 HA -0.05 0.16 0.47 -0.51 4.44 4.52 1jj2J1 PRO 104 HB2 -0.02 -0.03 -0.11 -0.04 2.28 2.07 1jj2J1 PRO 104 HB3 -0.03 -0.00 -0.01 -0.04 2.02 1.93 1jj2J1 PRO 104 HG2 -0.01 0.10 -0.00 -0.04 2.03 2.08 1jj2J1 PRO 104 HG3 -0.01 0.15 -0.05 -0.04 2.03 2.08 1jj2J1 PRO 104 HD2 -0.00 0.04 0.01 -0.04 3.68 3.68 1jj2J1 PRO 104 HD3 -0.01 0.09 -0.13 -0.04 3.65 3.56 1jj2J1 ARG 105 H -0.04 0.53 0.20 -0.55 8.46 8.60 1jj2J1 ARG 105 HA -0.02 0.05 0.37 -0.75 4.34 3.99 1jj2J1 ARG 105 HB2 -0.03 -0.01 -0.11 -0.04 1.90 1.71 1jj2J1 ARG 105 HB3 -0.03 -0.09 -0.02 -0.04 1.80 1.62 1jj2J1 ARG 105 HG2 -0.02 0.02 -0.08 -0.04 1.67 1.55 1jj2J1 ARG 105 HG3 -0.02 -0.00 0.00 -0.04 1.67 1.61 1jj2J1 ARG 105 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 1jj2J1 ARG 105 HD3 -0.02 -0.09 -0.08 -0.04 3.22 2.99 1jj2J1 GLY 106 H -0.02 -0.01 -0.34 -0.55 8.43 7.51 1jj2J1 GLY 106 HA2 -0.01 0.20 0.57 -0.51 4.01 4.25 1jj2J1 GLY 106 HA3 -0.01 -0.18 0.20 -0.51 4.01 3.51 1jj2J1 THR 107 H -0.01 -0.01 0.13 -0.55 8.28 7.85 1jj2J1 THR 107 HA -0.01 0.30 0.87 -0.75 4.39 4.80 1jj2J1 THR 107 HB -0.00 -0.05 0.06 -0.04 4.32 4.28 1jj2J1 THR 107 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1jj2J1 GLU 108 H -0.01 -0.09 0.15 -0.55 8.60 8.11 1jj2J1 GLU 108 HA -0.00 0.35 0.91 -0.75 4.29 4.79 1jj2J1 GLU 108 HB2 -0.00 -0.11 -0.03 -0.04 2.09 1.91 1jj2J1 GLU 108 HB3 -0.00 0.10 -0.01 -0.04 1.99 2.03 1jj2J1 GLU 108 HG2 -0.00 0.16 -0.13 -0.04 2.34 2.32 1jj2J1 GLU 108 HG3 -0.00 -0.17 -0.40 -0.04 2.34 1.73 1jj2J1 LEU 109 H -0.00 0.36 0.17 -0.55 8.37 8.35 1jj2J1 LEU 109 HA -0.01 0.14 1.00 -0.75 4.35 4.73 1jj2J1 LEU 109 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 1jj2J1 LEU 109 HB3 -0.01 0.11 0.00 -0.04 1.64 1.71 1jj2J1 LEU 109 HG -0.00 0.12 -0.17 -0.04 1.64 1.55 1jj2J1 LEU 109 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1jj2J1 LEU 109 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.66 1jj2J1 LYS 110 H -0.01 0.26 -0.29 -0.55 8.42 7.83 1jj2J1 LYS 110 HA 0.00 0.08 0.71 -0.75 4.32 4.36 1jj2J1 LYS 110 HB2 -0.00 -0.04 0.04 -0.04 1.87 1.82 1jj2J1 LYS 110 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 1jj2J1 LYS 110 HG2 -0.00 0.01 -0.19 -0.04 1.46 1.23 1jj2J1 LYS 110 HG3 -0.01 -0.07 -0.27 -0.04 1.46 1.07 1jj2J1 LYS 110 HD2 -0.01 0.08 0.05 -0.04 1.69 1.77 1jj2J1 LYS 110 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1jj2J1 LYS 110 HE2 -0.00 -0.04 -0.10 -0.04 2.99 2.81 1jj2J1 LYS 110 HE3 -0.01 0.08 -0.22 -0.04 2.99 2.80 1jj2J1 GLY 111 H 0.01 0.06 0.12 -0.55 8.43 8.08 1jj2J1 GLY 111 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 1jj2J1 GLY 111 HA3 0.02 0.11 0.49 -0.51 4.01 4.12 1jj2J1 PRO 112 HA 0.06 0.17 0.48 -0.51 4.44 4.63 1jj2J1 PRO 112 HB2 0.17 0.00 -0.04 -0.04 2.28 2.37 1jj2J1 PRO 112 HB3 0.08 -0.01 0.04 -0.04 2.02 2.09 1jj2J1 PRO 112 HG2 0.21 0.02 -0.03 -0.04 2.03 2.19 1jj2J1 PRO 112 HG3 0.12 0.03 0.03 -0.04 2.03 2.16 1jj2J1 PRO 112 HD2 0.07 0.08 0.18 -0.04 3.68 3.98 1jj2J1 PRO 112 HD3 0.05 0.10 0.15 -0.04 3.65 3.91 1jj2J1 ILE 113 H 0.09 0.24 0.23 -0.55 8.25 8.26 1jj2J1 ILE 113 HA -0.02 0.19 0.76 -0.75 4.18 4.36 1jj2J1 ILE 113 HB 0.03 0.02 0.06 -0.04 1.89 1.96 1jj2J1 ILE 113 HG12 -0.02 0.08 -0.09 -0.04 1.49 1.42 1jj2J1 ILE 113 HG13 0.01 0.05 -0.42 -0.04 1.21 0.81 1jj2J1 ILE 113 HG23 0.01 0.03 -0.08 -0.04 0.93 0.85 1jj2J1 ILE 113 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 1jj2J1 ALA 114 H -0.04 0.38 0.23 -0.55 8.40 8.42 1jj2J1 ALA 114 HA 0.24 0.18 0.59 -0.75 4.34 4.59 1jj2J1 ALA 114 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 1jj2J1 ARG 115 H 0.09 0.36 0.16 -0.55 8.46 8.51 1jj2J1 ARG 115 HA 0.04 0.09 0.31 -0.75 4.34 4.02 1jj2J1 ARG 115 HB2 0.03 0.04 0.03 -0.04 1.90 1.96 1jj2J1 ARG 115 HB3 0.04 -0.03 0.07 -0.04 1.80 1.83 1jj2J1 ARG 115 HG2 0.05 0.01 0.07 -0.04 1.67 1.76 1jj2J1 ARG 115 HG3 0.03 0.09 -0.16 -0.04 1.67 1.59 1jj2J1 ARG 115 HD2 0.02 0.04 -0.02 -0.04 3.22 3.23 1jj2J1 ARG 115 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 1jj2J1 GLU 116 H 0.05 0.08 -0.28 -0.55 8.60 7.91 1jj2J1 GLU 116 HA 0.01 0.15 0.37 -0.75 4.29 4.07 1jj2J1 GLU 116 HB2 0.04 -0.10 -0.08 -0.04 2.09 1.91 1jj2J1 GLU 116 HB3 0.01 0.04 -0.10 -0.04 1.99 1.90 1jj2J1 GLU 116 HG2 0.02 -0.06 -0.36 -0.04 2.34 1.89 1jj2J1 GLU 116 HG3 0.01 0.23 -0.06 -0.04 2.34 2.49 1jj2J1 VAL 117 H 0.04 0.41 -0.45 -0.55 8.24 7.69 1jj2J1 VAL 117 HA 0.04 0.08 0.38 -0.75 4.13 3.88 1jj2J1 VAL 117 HB 0.06 0.11 0.01 -0.04 2.12 2.26 1jj2J1 VAL 117 HG13 0.23 -0.02 0.00 -0.04 0.97 1.14 1jj2J1 VAL 117 HG23 0.03 -0.03 0.09 -0.04 0.95 1.00 1jj2J1 ALA 118 H 0.02 0.53 -0.36 -0.55 8.40 8.04 1jj2J1 ALA 118 HA 0.03 0.05 0.39 -0.75 4.34 4.05 1jj2J1 ALA 118 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1jj2J1 GLN 119 H -0.03 0.26 -0.11 -0.55 8.47 8.04 1jj2J1 GLN 119 HA -0.05 -0.00 0.30 -0.75 4.36 3.86 1jj2J1 GLN 119 HB2 -0.04 0.16 0.12 -0.04 2.15 2.34 1jj2J1 GLN 119 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 1jj2J1 GLN 119 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.32 1jj2J1 GLN 119 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 1jj2J1 GLN 119 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1jj2J1 GLN 119 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1jj2J1 ARG 120 H -0.17 0.05 -1.26 -0.55 8.46 6.53 1jj2J1 ARG 120 HA -0.31 0.17 0.99 -0.75 4.34 4.44 1jj2J1 ARG 120 HB2 -0.52 0.02 -0.02 -0.04 1.90 1.34 1jj2J1 ARG 120 HB3 -1.64 -0.04 -0.07 -0.04 1.80 0.01 1jj2J1 ARG 120 HG2 -0.33 -0.12 0.07 -0.04 1.67 1.25 1jj2J1 ARG 120 HG3 -0.22 0.10 -0.29 -0.04 1.67 1.21 1jj2J1 ARG 120 HD2 -0.20 -0.05 -0.02 -0.04 3.22 2.92 1jj2J1 ARG 120 HD3 -0.33 -0.02 0.02 -0.04 3.22 2.84 1jj2J1 PHE 121 H -0.16 0.56 0.13 -0.55 8.34 8.32 1jj2J1 PHE 121 HA -0.02 0.17 0.97 -0.75 4.62 4.99 1jj2J1 PHE 121 HB2 -0.02 0.01 0.22 -0.04 3.15 3.31 1jj2J1 PHE 121 HB3 -0.02 -0.01 0.10 -0.04 3.06 3.09 1jj2J1 PHE 121 HD2 -0.03 0.03 -0.01 -0.04 7.28 7.23 1jj2J1 PHE 121 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.22 1jj2J1 PHE 121 HZ -0.03 0.03 -0.09 -0.04 7.32 7.18 1jj2J1 GLY 122 H 0.04 0.27 -0.01 -0.55 8.43 8.18 1jj2J1 GLY 122 HA2 0.03 0.11 0.39 -0.51 4.01 4.03 1jj2J1 GLY 122 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 1jj2J1 SER 123 H 0.05 0.17 -0.05 -0.55 8.46 8.09 1jj2J1 SER 123 HA 0.02 0.06 0.29 -0.75 4.49 4.11 1jj2J1 SER 123 HB2 0.01 0.04 0.02 -0.04 3.95 3.99 1jj2J1 SER 123 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1jj2J1 VAL 124 H 0.08 0.13 -0.54 -0.55 8.24 7.36 1jj2J1 VAL 124 HA 0.01 0.06 0.41 -0.75 4.13 3.86 1jj2J1 VAL 124 HB 0.13 0.19 0.09 -0.04 2.12 2.49 1jj2J1 VAL 124 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.74 1jj2J1 VAL 124 HG23 -0.06 -0.00 -0.05 -0.04 0.95 0.80 1jj2J1 ALA 125 H 0.07 0.52 0.01 -0.55 8.40 8.45 1jj2J1 ALA 125 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 1jj2J1 ALA 125 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 1jj2J1 SER 126 H 0.03 0.75 -0.01 -0.55 8.46 8.68 1jj2J1 SER 126 HA 0.01 0.04 0.36 -0.75 4.49 4.15 1jj2J1 SER 126 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 1jj2J1 SER 126 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 1jj2J1 ALA 127 H 0.02 0.21 -1.27 -0.55 8.40 6.81 1jj2J1 ALA 127 HA 0.01 0.12 0.76 -0.75 4.34 4.48 1jj2J1 ALA 127 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 1jj2J1 ALA 128 H 0.01 0.56 0.07 -0.55 8.40 8.50 1jj2J1 ALA 128 HA 0.01 0.02 0.55 -0.75 4.34 4.18 1jj2J1 ALA 128 HB3 0.02 0.01 0.00 -0.04 1.41 1.41 1jj2J1 THR 129 H 0.01 0.14 0.15 -0.55 8.28 8.04 1jj2J1 THR 129 HA 0.01 0.15 0.60 -0.75 4.39 4.39 1jj2J1 THR 129 HB 0.02 -0.09 0.08 -0.04 4.32 4.29 1jj2J1 THR 129 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1jj2J1 MET 130 H 0.02 0.17 0.08 -0.55 8.47 8.20 1jj2J1 MET 130 HA 0.02 0.20 0.80 -0.75 4.52 4.79 1jj2J1 MET 130 HB2 0.04 -0.08 0.01 -0.04 2.15 2.08 1jj2J1 MET 130 HB3 0.03 0.01 -0.03 -0.04 2.03 2.00 1jj2J1 MET 130 HG2 0.02 0.09 -0.14 -0.04 2.63 2.56 1jj2J1 MET 130 HG3 0.02 -0.08 -0.33 -0.04 2.56 2.12 1jj2J1 MET 130 HE3 0.02 -0.00 -0.11 -0.04 2.10 1.97 1jj2J1 ILE 131 H 0.03 0.28 0.03 -0.55 8.25 8.04 1jj2J1 ILE 131 HA 0.06 0.23 0.92 -0.75 4.18 4.63 1jj2J1 ILE 131 HB 0.03 0.00 0.11 -0.04 1.89 1.99 1jj2J1 ILE 131 HG12 0.03 0.04 -0.13 -0.04 1.49 1.40 1jj2J1 ILE 131 HG13 0.03 -0.04 -0.51 -0.04 1.21 0.64 1jj2J1 ILE 131 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 1jj2J1 ILE 131 HD13 0.02 0.05 -0.07 -0.04 0.88 0.83 1jj2J1 VAL 132 H 0.10 0.47 0.09 -0.55 8.24 8.35 1jj2J1 VAL 132 HA 0.03 0.23 0.59 -0.75 4.13 4.22 1jj2J1 VAL 132 HB 0.08 0.00 0.02 -0.04 2.12 2.18 1jj2J1 VAL 132 HG13 -0.04 0.01 0.03 -0.04 0.97 0.93 1jj2J1 VAL 132 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85