============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 159.457 55.957 37.862 -99.200 -91.000 PHE 9 1.000 155.041 58.163 42.100 -99.200 -91.000 TYR 19 0.840 133.998 54.453 34.993 -99.200 -91.000 PHE 46 1.000 146.675 48.790 45.981 -99.200 -91.000 TRP 68 1.040 148.723 35.055 32.063 -99.200 -91.000 TRP6 68 1.020 146.767 34.013 32.858 -99.200 -91.000 TYR 82 0.840 156.710 45.506 43.581 -99.200 -91.000 TYR 84 0.840 146.171 47.517 40.788 -99.200 -91.000 TYR 87 0.840 151.763 43.338 29.280 -99.200 -91.000 TYR 91 0.840 147.568 56.233 25.644 -99.200 -91.000 PHE 93 1.000 157.361 57.066 25.050 -99.200 -91.000 TYR 104 0.840 149.345 61.310 28.013 -99.200 -91.000 TYR 105 0.840 153.476 53.064 30.263 -99.200 -91.000 PHE 107 1.000 148.848 49.762 33.117 -99.200 -91.000 TYR 118 0.840 163.765 60.835 37.011 -99.200 -91.000 TYR 130 0.840 154.553 42.158 32.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ja8H1 SER 2 HA -0.01 -0.08 0.18 -0.75 4.49 3.82 2ja8H1 SER 2 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 2ja8H1 SER 2 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 2ja8H1 ASN 3 H 0.01 0.24 0.13 -0.55 8.53 8.37 2ja8H1 ASN 3 HA 0.01 0.14 0.83 -0.75 4.76 4.99 2ja8H1 ASN 3 HB2 0.03 0.00 0.05 -0.04 2.88 2.92 2ja8H1 ASN 3 HB3 0.03 0.06 0.16 -0.04 2.79 3.00 2ja8H1 ASN 3 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.93 2ja8H1 ASN 3 HD22 0.02 0.01 -0.06 -0.04 7.74 7.68 2ja8H1 THR 4 H 0.03 0.11 0.15 -0.55 8.28 8.03 2ja8H1 THR 4 HA 0.03 0.16 0.67 -0.75 4.39 4.50 2ja8H1 THR 4 HB 0.04 0.01 -0.01 -0.04 4.32 4.32 2ja8H1 THR 4 HG23 0.06 -0.08 0.04 -0.04 1.22 1.20 2ja8H1 LEU 5 H 0.09 0.01 0.12 -0.55 8.37 8.04 2ja8H1 LEU 5 HA 0.10 0.28 0.85 -0.75 4.35 4.82 2ja8H1 LEU 5 HB2 0.11 -0.31 0.05 -0.04 1.64 1.45 2ja8H1 LEU 5 HB3 0.12 0.06 0.03 -0.04 1.64 1.81 2ja8H1 LEU 5 HG 0.07 -0.11 -0.40 -0.04 1.64 1.16 2ja8H1 LEU 5 HD13 0.10 0.03 0.04 -0.04 0.93 1.06 2ja8H1 LEU 5 HD23 0.08 0.16 0.10 -0.04 0.89 1.18 2ja8H1 PHE 6 H 0.15 0.07 0.12 -0.55 8.34 8.13 2ja8H1 PHE 6 HA 0.08 0.08 0.41 -0.75 4.62 4.43 2ja8H1 PHE 6 HB2 0.03 0.17 -0.26 -0.04 3.15 3.05 2ja8H1 PHE 6 HB3 0.02 -0.06 -0.23 -0.04 3.06 2.75 2ja8H1 PHE 6 HD2 0.09 0.04 -0.20 -0.04 7.28 7.17 2ja8H1 PHE 6 HE2 0.24 -0.05 -0.13 -0.04 7.38 7.40 2ja8H1 PHE 6 HZ 0.21 -0.03 -0.10 -0.04 7.32 7.36 2ja8H1 ASP 7 H -0.71 0.26 0.14 -0.55 8.40 7.53 2ja8H1 ASP 7 HA -0.07 0.26 0.85 -0.75 4.63 4.92 2ja8H1 ASP 7 HB2 -0.07 -0.09 -0.19 -0.04 2.71 2.31 2ja8H1 ASP 7 HB3 -0.14 -0.00 0.00 -0.04 2.70 2.51 2ja8H1 ASP 8 H -0.02 0.42 0.23 -0.55 8.40 8.49 2ja8H1 ASP 8 HA -0.18 0.04 0.38 -0.75 4.63 4.11 2ja8H1 ASP 8 HB2 -0.47 0.16 -0.16 -0.04 2.71 2.20 2ja8H1 ASP 8 HB3 -0.05 -0.01 -0.16 -0.04 2.70 2.43 2ja8H1 ILE 9 H -0.26 0.19 0.22 -0.55 8.25 7.85 2ja8H1 ILE 9 HA 0.12 0.30 1.16 -0.75 4.18 5.01 2ja8H1 ILE 9 HB -0.07 -0.06 0.12 -0.04 1.89 1.84 2ja8H1 ILE 9 HG12 0.03 0.08 -0.11 -0.04 1.49 1.45 2ja8H1 ILE 9 HG13 -0.04 -0.16 -0.29 -0.04 1.21 0.68 2ja8H1 ILE 9 HG23 0.04 0.04 -0.13 -0.04 0.93 0.85 2ja8H1 ILE 9 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.80 2ja8H1 PHE 10 H 0.34 0.77 0.37 -0.55 8.34 9.27 2ja8H1 PHE 10 HA 0.04 0.33 1.21 -0.75 4.62 5.44 2ja8H1 PHE 10 HB2 0.05 -0.08 -0.08 -0.04 3.15 3.00 2ja8H1 PHE 10 HB3 0.04 -0.05 0.01 -0.04 3.06 3.02 2ja8H1 PHE 10 HD2 0.06 0.01 -0.39 -0.04 7.28 6.92 2ja8H1 PHE 10 HE2 0.15 0.04 -0.31 -0.04 7.38 7.22 2ja8H1 PHE 10 HZ 0.38 -0.00 -0.21 -0.04 7.32 7.45 2ja8H1 GLN 11 H 0.18 0.35 0.38 -0.55 8.47 8.84 2ja8H1 GLN 11 HA 0.09 0.70 1.17 -0.75 4.36 5.57 2ja8H1 GLN 11 HB2 0.05 0.03 -0.06 -0.04 2.15 2.14 2ja8H1 GLN 11 HB3 0.06 -0.05 0.10 -0.04 2.02 2.09 2ja8H1 GLN 11 HG2 0.04 -0.04 -0.07 -0.04 2.40 2.30 2ja8H1 GLN 11 HG3 0.04 0.06 0.01 -0.04 2.39 2.46 2ja8H1 GLN 11 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 2ja8H1 GLN 11 HE22 0.03 0.01 -0.12 -0.04 7.69 7.56 2ja8H1 VAL 12 H 0.06 0.03 0.26 -0.55 8.24 8.05 2ja8H1 VAL 12 HA 0.05 0.09 0.53 -0.75 4.13 4.04 2ja8H1 VAL 12 HB 0.03 -0.09 0.16 -0.04 2.12 2.18 2ja8H1 VAL 12 HG13 0.02 0.01 -0.34 -0.04 0.97 0.62 2ja8H1 VAL 12 HG23 0.05 0.03 -0.10 -0.04 0.95 0.89 2ja8H1 SER 13 H 0.04 0.59 0.67 -0.55 8.46 9.22 2ja8H1 SER 13 HA 0.03 0.05 0.55 -0.75 4.49 4.37 2ja8H1 SER 13 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 2ja8H1 SER 13 HB3 0.03 -0.03 0.14 -0.04 3.93 4.03 2ja8H1 GLU 14 H 0.02 0.27 0.12 -0.55 8.60 8.46 2ja8H1 GLU 14 HA 0.01 0.03 0.43 -0.75 4.29 4.01 2ja8H1 GLU 14 HB2 0.01 0.20 -0.05 -0.04 2.09 2.21 2ja8H1 GLU 14 HB3 0.01 -0.06 -0.08 -0.04 1.99 1.82 2ja8H1 GLU 14 HG2 0.01 0.08 -0.31 -0.04 2.34 2.08 2ja8H1 GLU 14 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 2ja8H1 VAL 15 H 0.01 0.18 0.14 -0.55 8.24 8.02 2ja8H1 VAL 15 HA 0.02 0.17 0.82 -0.75 4.13 4.39 2ja8H1 VAL 15 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 2ja8H1 VAL 15 HG13 0.02 0.02 -0.20 -0.04 0.97 0.76 2ja8H1 VAL 15 HG23 0.01 0.04 -0.28 -0.04 0.95 0.68 2ja8H1 ASP 16 H 0.03 0.44 0.19 -0.55 8.40 8.51 2ja8H1 ASP 16 HA 0.01 0.26 1.03 -0.75 4.63 5.18 2ja8H1 ASP 16 HB2 0.01 0.04 -0.14 -0.04 2.71 2.58 2ja8H1 ASP 16 HB3 0.02 0.05 0.16 -0.04 2.70 2.89 2ja8H1 PRO 17 HA 0.06 0.23 0.85 -0.51 4.44 5.07 2ja8H1 PRO 17 HB2 0.04 -0.04 0.09 -0.04 2.28 2.32 2ja8H1 PRO 17 HB3 0.04 0.08 -0.08 -0.04 2.02 2.02 2ja8H1 PRO 17 HG2 0.01 -0.00 0.15 -0.04 2.03 2.15 2ja8H1 PRO 17 HG3 0.02 0.08 0.02 -0.04 2.03 2.10 2ja8H1 PRO 17 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 2ja8H1 PRO 17 HD3 0.02 0.21 -0.04 -0.04 3.65 3.79 2ja8H1 GLY 18 H -0.06 0.22 -0.06 -0.55 8.43 7.98 2ja8H1 GLY 18 HA2 -0.07 0.12 0.53 -0.51 4.01 4.09 2ja8H1 GLY 18 HA3 -0.13 0.04 0.36 -0.51 4.01 3.77 2ja8H1 ARG 19 H -0.03 0.43 0.13 -0.55 8.46 8.44 2ja8H1 ARG 19 HA 0.01 0.01 0.31 -0.75 4.34 3.92 2ja8H1 ARG 19 HB2 -0.15 0.33 0.29 -0.04 1.90 2.32 2ja8H1 ARG 19 HB3 -0.01 -0.04 0.25 -0.04 1.80 1.96 2ja8H1 ARG 19 HG2 -0.02 -0.00 0.02 -0.04 1.67 1.62 2ja8H1 ARG 19 HG3 -0.06 -0.08 -0.29 -0.04 1.67 1.20 2ja8H1 ARG 19 HD2 -0.07 0.04 -0.05 -0.04 3.22 3.10 2ja8H1 ARG 19 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.16 2ja8H1 TYR 20 H 0.10 0.12 -0.36 -0.55 8.29 7.60 2ja8H1 TYR 20 HA 0.01 0.22 0.91 -0.75 4.56 4.94 2ja8H1 TYR 20 HB2 0.01 -0.02 0.05 -0.04 3.06 3.06 2ja8H1 TYR 20 HB3 0.01 -0.07 0.26 -0.04 2.98 3.14 2ja8H1 TYR 20 HD2 0.01 0.13 0.01 -0.04 7.15 7.27 2ja8H1 TYR 20 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 2ja8H1 ASN 21 H 0.11 0.22 -0.13 -0.55 8.53 8.18 2ja8H1 ASN 21 HA 0.05 0.04 0.26 -0.75 4.76 4.36 2ja8H1 ASN 21 HB2 0.03 0.01 -0.03 -0.04 2.88 2.84 2ja8H1 ASN 21 HB3 0.02 0.04 0.05 -0.04 2.79 2.87 2ja8H1 ASN 21 HD21 0.03 0.02 0.00 -0.04 7.03 7.04 2ja8H1 ASN 21 HD22 0.02 0.01 -0.01 -0.04 7.74 7.73 2ja8H1 LYS 22 H 0.02 -0.02 -0.55 -0.55 8.42 7.32 2ja8H1 LYS 22 HA 0.01 0.32 1.03 -0.75 4.32 4.93 2ja8H1 LYS 22 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.74 2ja8H1 LYS 22 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.77 2ja8H1 LYS 22 HG2 -0.00 0.11 -0.14 -0.04 1.46 1.39 2ja8H1 LYS 22 HG3 -0.00 -0.09 -0.33 -0.04 1.46 0.99 2ja8H1 LYS 22 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.55 2ja8H1 LYS 22 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2ja8H1 LYS 22 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 2ja8H1 LYS 22 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2ja8H1 VAL 23 H 0.06 0.72 0.14 -0.55 8.24 8.62 2ja8H1 VAL 23 HA 0.05 -0.04 0.86 -0.75 4.13 4.25 2ja8H1 VAL 23 HB -0.09 -0.03 -0.03 -0.04 2.12 1.93 2ja8H1 VAL 23 HG13 0.07 -0.01 -0.28 -0.04 0.97 0.70 2ja8H1 VAL 23 HG23 -0.02 -0.03 -0.26 -0.04 0.95 0.59 2ja8H1 CYS 24 H 0.09 0.54 0.31 -0.55 8.50 8.88 2ja8H1 CYS 24 HA 0.11 0.25 1.06 -0.75 4.58 5.24 2ja8H1 CYS 24 HB2 0.06 0.02 0.00 -0.04 2.97 3.01 2ja8H1 CYS 24 HB3 0.05 -0.05 -0.11 -0.04 2.97 2.81 2ja8H1 ARG 25 H 0.07 0.53 0.35 -0.55 8.46 8.85 2ja8H1 ARG 25 HA 0.06 0.06 0.84 -0.75 4.34 4.54 2ja8H1 ARG 25 HB2 0.08 -0.03 0.04 -0.04 1.90 1.96 2ja8H1 ARG 25 HB3 0.05 0.00 0.16 -0.04 1.80 1.97 2ja8H1 ARG 25 HG2 0.03 0.05 -0.34 -0.04 1.67 1.37 2ja8H1 ARG 25 HG3 0.05 -0.04 -0.23 -0.04 1.67 1.41 2ja8H1 ARG 25 HD2 0.04 -0.00 -0.07 -0.04 3.22 3.14 2ja8H1 ARG 25 HD3 0.04 0.01 -0.14 -0.04 3.22 3.09 2ja8H1 ILE 26 H 0.02 0.81 0.22 -0.55 8.25 8.76 2ja8H1 ILE 26 HA 0.02 0.27 1.10 -0.75 4.18 4.82 2ja8H1 ILE 26 HB 0.01 0.19 0.05 -0.04 1.89 2.10 2ja8H1 ILE 26 HG12 0.02 -0.02 -0.12 -0.04 1.49 1.33 2ja8H1 ILE 26 HG13 0.04 -0.05 -0.39 -0.04 1.21 0.77 2ja8H1 ILE 26 HG23 0.01 -0.05 -0.28 -0.04 0.93 0.56 2ja8H1 ILE 26 HD13 0.04 0.01 -0.19 -0.04 0.88 0.71 2ja8H1 GLU 27 H 0.01 0.34 0.24 -0.55 8.60 8.64 2ja8H1 GLU 27 HA -0.01 0.31 0.99 -0.75 4.29 4.83 2ja8H1 GLU 27 HB2 0.01 -0.03 0.18 -0.04 2.09 2.21 2ja8H1 GLU 27 HB3 0.01 0.06 0.12 -0.04 1.99 2.14 2ja8H1 GLU 27 HG2 -0.00 0.04 0.09 -0.04 2.34 2.43 2ja8H1 GLU 27 HG3 0.01 -0.07 -0.58 -0.04 2.34 1.66 2ja8H1 ALA 28 H -0.01 0.42 0.26 -0.55 8.40 8.52 2ja8H1 ALA 28 HA 0.07 0.06 1.11 -0.75 4.34 4.82 2ja8H1 ALA 28 HB3 0.09 -0.04 -0.24 -0.04 1.41 1.18 2ja8H1 ALA 29 H 0.16 0.33 0.41 -0.55 8.40 8.75 2ja8H1 ALA 29 HA 0.20 0.21 1.03 -0.75 4.34 5.03 2ja8H1 ALA 29 HB3 0.07 0.02 0.06 -0.04 1.41 1.51 2ja8H1 SER 30 H 0.05 0.34 0.26 -0.55 8.46 8.57 2ja8H1 SER 30 HA -0.40 0.25 0.95 -0.75 4.49 4.54 2ja8H1 SER 30 HB2 -0.24 0.05 0.13 -0.04 3.95 3.85 2ja8H1 SER 30 HB3 -0.05 0.13 0.26 -0.04 3.93 4.23 2ja8H1 THR 31 H -0.19 0.51 0.25 -0.55 8.28 8.30 2ja8H1 THR 31 HA -0.04 0.14 0.64 -0.75 4.39 4.38 2ja8H1 THR 31 HB -0.07 -0.01 0.21 -0.04 4.32 4.40 2ja8H1 THR 31 HG23 -0.03 -0.00 0.07 -0.04 1.22 1.21 2ja8H1 THR 32 H -0.06 0.48 -0.65 -0.55 8.28 7.51 2ja8H1 THR 32 HA -0.06 0.09 0.42 -0.75 4.39 4.10 2ja8H1 THR 32 HB -0.09 -0.13 0.12 -0.04 4.32 4.17 2ja8H1 THR 32 HG23 -0.09 0.01 0.08 -0.04 1.22 1.17 2ja8H1 GLN 33 H -0.03 0.10 0.15 -0.55 8.47 8.14 2ja8H1 GLN 33 HA -0.00 0.12 0.53 -0.75 4.36 4.25 2ja8H1 GLN 33 HB2 0.09 -0.01 0.24 -0.04 2.15 2.44 2ja8H1 GLN 33 HB3 0.08 -0.11 0.14 -0.04 2.02 2.08 2ja8H1 GLN 33 HG2 0.05 0.03 0.08 -0.04 2.40 2.52 2ja8H1 GLN 33 HG3 -0.01 0.07 0.08 -0.04 2.39 2.48 2ja8H1 GLN 33 HE21 -0.54 0.04 0.05 -0.04 6.97 6.48 2ja8H1 GLN 33 HE22 -0.16 0.02 0.05 -0.04 7.69 7.55 2ja8H1 ASP 34 H 0.02 0.17 0.21 -0.55 8.40 8.25 2ja8H1 ASP 34 HA 0.02 0.20 0.56 -0.75 4.63 4.66 2ja8H1 ASP 34 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 2ja8H1 ASP 34 HB3 0.01 0.03 0.19 -0.04 2.70 2.89 2ja8H1 GLN 35 H 0.05 -0.15 -0.67 -0.55 8.47 7.16 2ja8H1 GLN 35 HA 0.04 0.22 0.77 -0.75 4.36 4.63 2ja8H1 GLN 35 HB2 0.09 -0.09 0.07 -0.04 2.15 2.18 2ja8H1 GLN 35 HB3 0.05 0.06 -0.01 -0.04 2.02 2.08 2ja8H1 GLN 35 HG2 0.04 0.09 -0.08 -0.04 2.40 2.41 2ja8H1 GLN 35 HG3 0.05 -0.14 -0.04 -0.04 2.39 2.22 2ja8H1 GLN 35 HE21 0.05 0.03 -0.02 -0.04 6.97 6.99 2ja8H1 GLN 35 HE22 0.04 0.02 -0.03 -0.04 7.69 7.67 2ja8H1 CYS 36 H 0.09 -0.05 0.02 -0.55 8.50 8.01 2ja8H1 CYS 36 HA 0.09 0.77 0.76 -0.75 4.58 5.44 2ja8H1 CYS 36 HB2 0.19 -0.14 0.23 -0.04 2.97 3.21 2ja8H1 CYS 36 HB3 0.08 -0.03 0.27 -0.04 2.97 3.24 2ja8H1 LYS 37 H 0.06 0.27 0.47 -0.55 8.42 8.67 2ja8H1 LYS 37 HA 0.14 0.14 0.97 -0.75 4.32 4.82 2ja8H1 LYS 37 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 2ja8H1 LYS 37 HB3 0.03 0.03 0.11 -0.04 1.79 1.92 2ja8H1 LYS 37 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.37 2ja8H1 LYS 37 HG3 0.04 0.21 -0.17 -0.04 1.46 1.50 2ja8H1 LYS 37 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2ja8H1 LYS 37 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.60 2ja8H1 LYS 37 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2ja8H1 LYS 37 HE3 0.02 0.11 0.03 -0.04 2.99 3.11 2ja8H1 LEU 38 H 0.05 0.60 0.36 -0.55 8.37 8.83 2ja8H1 LEU 38 HA -0.11 0.41 1.08 -0.75 4.35 4.98 2ja8H1 LEU 38 HB2 -0.38 0.01 -0.24 -0.04 1.64 0.99 2ja8H1 LEU 38 HB3 -0.26 -0.12 -0.04 -0.04 1.64 1.18 2ja8H1 LEU 38 HG -0.23 -0.04 -0.27 -0.04 1.64 1.06 2ja8H1 LEU 38 HD13 -0.26 0.11 0.00 -0.04 0.93 0.75 2ja8H1 LEU 38 HD23 -0.71 -0.01 -0.18 -0.04 0.89 -0.05 2ja8H1 THR 39 H -0.11 0.54 0.31 -0.55 8.28 8.46 2ja8H1 THR 39 HA -0.03 0.29 1.02 -0.75 4.39 4.91 2ja8H1 THR 39 HB -0.05 -0.10 0.18 -0.04 4.32 4.30 2ja8H1 THR 39 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 2ja8H1 LEU 40 H -0.03 0.73 0.26 -0.55 8.37 8.79 2ja8H1 LEU 40 HA 0.02 0.17 1.03 -0.75 4.35 4.82 2ja8H1 LEU 40 HB2 -0.09 -0.06 -0.13 -0.04 1.64 1.32 2ja8H1 LEU 40 HB3 -0.10 -0.08 -0.02 -0.04 1.64 1.40 2ja8H1 LEU 40 HG -0.09 0.38 -0.24 -0.04 1.64 1.65 2ja8H1 LEU 40 HD13 0.05 0.06 0.06 -0.04 0.93 1.06 2ja8H1 LEU 40 HD23 -0.24 -0.04 -0.12 -0.04 0.89 0.45 2ja8H1 ASP 41 H 0.07 0.49 0.23 -0.55 8.40 8.64 2ja8H1 ASP 41 HA 0.07 0.01 0.63 -0.75 4.63 4.58 2ja8H1 ASP 41 HB2 0.10 -0.03 0.08 -0.04 2.71 2.83 2ja8H1 ASP 41 HB3 0.09 0.01 0.02 -0.04 2.70 2.78 2ja8H1 ILE 42 H 0.09 0.55 0.30 -0.55 8.25 8.64 2ja8H1 ILE 42 HA 0.13 0.03 0.54 -0.75 4.18 4.12 2ja8H1 ILE 42 HB 0.09 -0.00 -0.22 -0.04 1.89 1.72 2ja8H1 ILE 42 HG12 -0.33 -0.08 0.02 -0.04 1.49 1.06 2ja8H1 ILE 42 HG13 -0.13 0.45 -0.06 -0.04 1.21 1.43 2ja8H1 ILE 42 HG23 0.43 -0.02 -0.37 -0.04 0.93 0.92 2ja8H1 ILE 42 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 2ja8H1 ASN 43 H 0.35 0.17 0.09 -0.55 8.53 8.59 2ja8H1 ASN 43 HA 0.07 0.14 0.56 -0.75 4.76 4.78 2ja8H1 ASN 43 HB2 0.05 0.05 0.15 -0.04 2.88 3.09 2ja8H1 ASN 43 HB3 -0.07 0.01 0.24 -0.04 2.79 2.92 2ja8H1 ASN 43 HD21 -0.03 0.02 0.01 -0.04 7.03 6.98 2ja8H1 ASN 43 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 2ja8H1 VAL 44 H 0.06 0.20 0.30 -0.55 8.24 8.26 2ja8H1 VAL 44 HA 0.04 0.18 0.23 -0.75 4.13 3.83 2ja8H1 VAL 44 HB 0.03 0.01 -0.04 -0.04 2.12 2.08 2ja8H1 VAL 44 HG13 -0.01 -0.03 0.09 -0.04 0.97 0.97 2ja8H1 VAL 44 HG23 0.06 0.04 0.05 -0.04 0.95 1.05 2ja8H1 GLU 45 H 0.00 0.03 -0.58 -0.55 8.60 7.50 2ja8H1 GLU 45 HA -0.01 0.23 0.88 -0.75 4.29 4.64 2ja8H1 GLU 45 HB2 -0.00 0.04 -0.10 -0.04 2.09 1.99 2ja8H1 GLU 45 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.89 2ja8H1 GLU 45 HG2 -0.01 0.00 -0.06 -0.04 2.34 2.23 2ja8H1 GLU 45 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 2ja8H1 LEU 46 H -0.04 0.03 0.10 -0.55 8.37 7.91 2ja8H1 LEU 46 HA -0.02 0.18 0.75 -0.75 4.35 4.50 2ja8H1 LEU 46 HB2 -0.19 0.06 0.03 -0.04 1.64 1.49 2ja8H1 LEU 46 HB3 -0.08 0.03 0.14 -0.04 1.64 1.69 2ja8H1 LEU 46 HG -0.08 -0.09 0.07 -0.04 1.64 1.50 2ja8H1 LEU 46 HD13 -0.12 0.01 0.03 -0.04 0.93 0.80 2ja8H1 LEU 46 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.70 2ja8H1 PHE 47 H 0.04 0.05 -0.12 -0.55 8.34 7.76 2ja8H1 PHE 47 HA -0.02 0.17 0.60 -0.75 4.62 4.62 2ja8H1 PHE 47 HB2 -0.16 0.14 -0.10 -0.04 3.15 2.98 2ja8H1 PHE 47 HB3 -0.13 -0.06 0.05 -0.04 3.06 2.88 2ja8H1 PHE 47 HD2 0.23 0.01 -0.05 -0.04 7.28 7.43 2ja8H1 PHE 47 HE2 0.09 -0.06 -0.16 -0.04 7.38 7.21 2ja8H1 PHE 47 HZ 0.08 -0.12 -0.21 -0.04 7.32 7.03 2ja8H1 PRO 48 HA -0.10 -0.00 0.28 -0.51 4.44 4.11 2ja8H1 PRO 48 HB2 -0.14 0.00 -0.11 -0.04 2.28 1.99 2ja8H1 PRO 48 HB3 -0.08 0.01 -0.01 -0.04 2.02 1.91 2ja8H1 PRO 48 HG2 -0.05 0.04 -0.07 -0.04 2.03 1.90 2ja8H1 PRO 48 HG3 -0.04 0.12 -0.19 -0.04 2.03 1.87 2ja8H1 PRO 48 HD2 -0.09 0.13 -0.06 -0.04 3.68 3.61 2ja8H1 PRO 48 HD3 -0.03 0.13 -0.48 -0.04 3.65 3.23 2ja8H1 VAL 49 H -0.10 0.19 0.04 -0.55 8.24 7.83 2ja8H1 VAL 49 HA -0.20 0.10 0.52 -0.75 4.13 3.80 2ja8H1 VAL 49 HB -0.03 -0.06 -0.07 -0.04 2.12 1.92 2ja8H1 VAL 49 HG13 -0.00 -0.03 -0.29 -0.04 0.97 0.61 2ja8H1 VAL 49 HG23 -0.21 0.07 -0.32 -0.04 0.95 0.45 2ja8H1 ALA 50 H -0.06 0.20 0.02 -0.55 8.40 8.02 2ja8H1 ALA 50 HA -0.02 0.14 0.82 -0.75 4.34 4.53 2ja8H1 ALA 50 HB3 -0.02 0.02 0.00 -0.04 1.41 1.36 2ja8H1 ALA 51 H -0.00 0.08 0.10 -0.55 8.40 8.03 2ja8H1 ALA 51 HA 0.01 -0.06 0.25 -0.75 4.34 3.79 2ja8H1 ALA 51 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2ja8H1 GLN 52 H 0.02 0.39 0.22 -0.55 8.47 8.56 2ja8H1 GLN 52 HA 0.03 -0.08 0.48 -0.75 4.36 4.04 2ja8H1 GLN 52 HB2 0.01 0.15 0.06 -0.04 2.15 2.34 2ja8H1 GLN 52 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 2ja8H1 GLN 52 HG2 0.02 0.09 0.03 -0.04 2.40 2.50 2ja8H1 GLN 52 HG3 0.01 -0.05 -0.15 -0.04 2.39 2.17 2ja8H1 GLN 52 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 2ja8H1 GLN 52 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 2ja8H1 ASP 53 H 0.05 -0.14 0.33 -0.55 8.40 8.08 2ja8H1 ASP 53 HA 0.03 0.20 0.70 -0.75 4.63 4.81 2ja8H1 ASP 53 HB2 0.04 -0.05 -0.09 -0.04 2.71 2.57 2ja8H1 ASP 53 HB3 0.05 -0.04 -0.03 -0.04 2.70 2.65 2ja8H1 SER 54 H 0.05 0.18 0.11 -0.55 8.46 8.25 2ja8H1 SER 54 HA 0.08 0.37 0.97 -0.75 4.49 5.15 2ja8H1 SER 54 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 2ja8H1 SER 54 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 2ja8H1 LEU 55 H 0.14 0.36 0.05 -0.55 8.37 8.36 2ja8H1 LEU 55 HA 0.16 0.23 0.66 -0.75 4.35 4.65 2ja8H1 LEU 55 HB2 0.15 -0.05 0.00 -0.04 1.64 1.70 2ja8H1 LEU 55 HB3 0.13 0.01 -0.07 -0.04 1.64 1.67 2ja8H1 LEU 55 HG 0.14 -0.07 -0.17 -0.04 1.64 1.50 2ja8H1 LEU 55 HD13 0.11 -0.00 -0.15 -0.04 0.93 0.84 2ja8H1 LEU 55 HD23 0.35 0.03 -0.13 -0.04 0.89 1.10 2ja8H1 THR 56 H 0.15 0.15 0.33 -0.55 8.28 8.36 2ja8H1 THR 56 HA 0.20 0.25 1.21 -0.75 4.39 5.30 2ja8H1 THR 56 HB 0.15 -0.11 0.22 -0.04 4.32 4.53 2ja8H1 THR 56 HG23 0.10 0.00 -0.07 -0.04 1.22 1.21 2ja8H1 VAL 57 H 0.39 0.26 0.13 -0.55 8.24 8.47 2ja8H1 VAL 57 HA 0.07 0.39 0.96 -0.75 4.13 4.79 2ja8H1 VAL 57 HB 0.51 -0.07 -0.03 -0.04 2.12 2.49 2ja8H1 VAL 57 HG13 0.02 0.00 -0.20 -0.04 0.97 0.76 2ja8H1 VAL 57 HG23 -0.20 -0.01 -0.16 -0.04 0.95 0.53 2ja8H1 THR 58 H 0.01 0.38 0.35 -0.55 8.28 8.47 2ja8H1 THR 58 HA 0.20 0.33 0.80 -0.75 4.39 4.97 2ja8H1 THR 58 HB -0.15 0.00 0.01 -0.04 4.32 4.14 2ja8H1 THR 58 HG23 0.07 -0.03 0.14 -0.04 1.22 1.36 2ja8H1 ILE 59 H 0.08 0.03 0.10 -0.55 8.25 7.91 2ja8H1 ILE 59 HA 0.01 0.41 0.83 -0.75 4.18 4.67 2ja8H1 ILE 59 HB 0.11 -0.18 -0.06 -0.04 1.89 1.71 2ja8H1 ILE 59 HG12 -0.11 0.18 0.02 -0.04 1.49 1.54 2ja8H1 ILE 59 HG13 0.05 -0.12 -0.75 -0.04 1.21 0.34 2ja8H1 ILE 59 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2ja8H1 ILE 59 HD13 -0.35 -0.01 -0.18 -0.04 0.88 0.31 2ja8H1 ALA 60 H 0.08 0.06 0.06 -0.55 8.40 8.06 2ja8H1 ALA 60 HA 0.07 0.05 0.31 -0.75 4.34 4.02 2ja8H1 ALA 60 HB3 0.02 0.07 0.15 -0.04 1.41 1.61 2ja8H1 SER 61 H 0.05 0.26 0.02 -0.55 8.46 8.25 2ja8H1 SER 61 HA 0.17 0.06 0.98 -0.75 4.49 4.94 2ja8H1 SER 61 HB2 0.13 -0.06 -0.05 -0.04 3.95 3.93 2ja8H1 SER 61 HB3 0.14 0.11 -0.27 -0.04 3.93 3.87 2ja8H1 SER 62 H -0.30 0.19 -0.14 -0.55 8.46 7.66 2ja8H1 SER 62 HA -0.28 0.02 0.28 -0.75 4.49 3.75 2ja8H1 SER 62 HB2 -0.07 -0.08 0.18 -0.04 3.95 3.94 2ja8H1 SER 62 HB3 -0.04 0.50 0.74 -0.04 3.93 5.09 2ja8H1 LEU 63 H -0.72 0.21 0.05 -0.55 8.37 7.36 2ja8H1 LEU 63 HA -0.19 0.13 0.48 -0.75 4.35 4.01 2ja8H1 LEU 63 HB2 -0.26 0.07 0.13 -0.04 1.64 1.54 2ja8H1 LEU 63 HB3 -0.13 -0.11 0.15 -0.04 1.64 1.52 2ja8H1 LEU 63 HG -1.12 -0.06 0.04 -0.04 1.64 0.46 2ja8H1 LEU 63 HD13 0.06 0.02 -0.05 -0.04 0.93 0.91 2ja8H1 LEU 63 HD23 -0.17 0.02 -0.11 -0.04 0.89 0.58 2ja8H1 ASN 64 H -0.12 0.48 -1.04 -0.55 8.53 7.31 2ja8H1 ASN 64 HA -0.05 0.20 0.85 -0.75 4.76 5.00 2ja8H1 ASN 64 HB2 -0.05 0.02 0.09 -0.04 2.88 2.90 2ja8H1 ASN 64 HB3 -0.03 0.02 -0.04 -0.04 2.79 2.70 2ja8H1 ASN 64 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 2ja8H1 ASN 64 HD22 -0.04 0.04 -0.04 -0.04 7.74 7.66 2ja8H1 LEU 65 H -0.04 0.19 0.01 -0.55 8.37 7.99 2ja8H1 LEU 65 HA -0.01 0.12 0.17 -0.75 4.35 3.87 2ja8H1 LEU 65 HB2 -0.02 0.36 0.13 -0.04 1.64 2.07 2ja8H1 LEU 65 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.68 2ja8H1 LEU 65 HG -0.02 -0.05 -0.29 -0.04 1.64 1.24 2ja8H1 LEU 65 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 2ja8H1 LEU 65 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 2ja8H1 THR 76 HA 0.08 -0.07 0.16 -0.75 4.39 3.80 2ja8H1 THR 76 HB 0.16 0.04 0.10 -0.04 4.32 4.58 2ja8H1 THR 76 HG23 0.10 -0.00 0.13 -0.04 1.22 1.40 2ja8H1 ARG 77 H 0.07 0.04 0.04 -0.55 8.46 8.05 2ja8H1 ARG 77 HA 0.06 -0.12 0.40 -0.75 4.34 3.93 2ja8H1 ARG 77 HB2 0.07 0.23 -0.01 -0.04 1.90 2.15 2ja8H1 ARG 77 HB3 0.05 -0.03 0.04 -0.04 1.80 1.82 2ja8H1 ARG 77 HG2 0.04 -0.04 0.00 -0.04 1.67 1.63 2ja8H1 ARG 77 HG3 0.05 -0.08 -0.25 -0.04 1.67 1.35 2ja8H1 ARG 77 HD2 0.04 0.05 -0.11 -0.04 3.22 3.16 2ja8H1 ARG 77 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.15 2ja8H1 SER 78 H 0.07 -0.00 0.10 -0.55 8.46 8.08 2ja8H1 SER 78 HA 0.14 -0.00 0.29 -0.75 4.49 4.17 2ja8H1 SER 78 HB2 0.11 0.06 0.01 -0.04 3.95 4.09 2ja8H1 SER 78 HB3 0.08 -0.03 0.11 -0.04 3.93 4.05 2ja8H1 TRP 79 H 0.35 0.05 0.14 -0.55 7.97 7.96 2ja8H1 TRP 79 HA 0.06 0.16 0.76 -0.75 4.62 4.84 2ja8H1 TRP 79 HB2 0.08 0.04 0.06 -0.04 3.23 3.37 2ja8H1 TRP 79 HB3 0.05 -0.08 0.16 -0.04 3.23 3.31 2ja8H1 TRP 79 HD1 0.10 -0.02 0.02 -0.04 7.22 7.28 2ja8H1 TRP 79 HE1 0.08 -0.02 -0.02 -0.04 10.20 10.20 2ja8H1 TRP 79 HE3 0.03 -0.05 -0.02 -0.04 7.59 7.51 2ja8H1 TRP 79 HZ2 0.04 -0.00 -0.06 -0.04 7.44 7.38 2ja8H1 TRP 79 HZ3 0.02 -0.05 -0.04 -0.04 7.13 7.02 2ja8H1 TRP 79 HH2 0.02 -0.04 -0.05 -0.04 7.19 7.08 2ja8H1 ARG 80 H -0.34 0.17 0.19 -0.55 8.46 7.93 2ja8H1 ARG 80 HA -0.43 0.12 0.72 -0.75 4.34 3.99 2ja8H1 ARG 80 HB2 -0.25 0.01 0.11 -0.04 1.90 1.73 2ja8H1 ARG 80 HB3 -0.25 0.00 -0.04 -0.04 1.80 1.47 2ja8H1 ARG 80 HG2 -0.12 -0.02 -0.10 -0.04 1.67 1.39 2ja8H1 ARG 80 HG3 -0.10 0.08 -0.07 -0.04 1.67 1.54 2ja8H1 ARG 80 HD2 -0.08 0.01 -0.02 -0.04 3.22 3.09 2ja8H1 ARG 80 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.02 2ja8H1 PRO 81 HA -0.71 0.08 0.38 -0.51 4.44 3.68 2ja8H1 PRO 81 HB2 -0.18 -0.03 0.17 -0.04 2.28 2.20 2ja8H1 PRO 81 HB3 -0.15 0.00 0.15 -0.04 2.02 1.98 2ja8H1 PRO 81 HG2 -0.15 0.00 0.08 -0.04 2.03 1.93 2ja8H1 PRO 81 HG3 -0.36 0.06 0.06 -0.04 2.03 1.75 2ja8H1 PRO 81 HD2 -0.26 0.07 0.14 -0.04 3.68 3.58 2ja8H1 PRO 81 HD3 -0.41 0.23 0.30 -0.04 3.65 3.73 2ja8H1 PRO 82 HA -0.06 0.26 0.73 -0.51 4.44 4.86 2ja8H1 PRO 82 HB2 -0.02 -0.08 0.16 -0.04 2.28 2.29 2ja8H1 PRO 82 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 2ja8H1 PRO 82 HG2 -0.05 -0.04 0.15 -0.04 2.03 2.05 2ja8H1 PRO 82 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2ja8H1 PRO 82 HD2 -0.09 0.09 0.17 -0.04 3.68 3.81 2ja8H1 PRO 82 HD3 -0.04 0.13 0.13 -0.04 3.65 3.82 2ja8H1 GLN 83 H -0.04 0.17 0.10 -0.55 8.47 8.15 2ja8H1 GLN 83 HA -0.03 0.04 0.41 -0.75 4.36 4.02 2ja8H1 GLN 83 HB2 -0.07 0.32 0.07 -0.04 2.15 2.44 2ja8H1 GLN 83 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.95 2ja8H1 GLN 83 HG2 -0.04 -0.01 0.00 -0.04 2.40 2.31 2ja8H1 GLN 83 HG3 -0.07 -0.05 -0.26 -0.04 2.39 1.97 2ja8H1 GLN 83 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 2ja8H1 GLN 83 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 2ja8H1 ALA 84 H -0.05 1.12 -0.71 -0.55 8.40 8.22 2ja8H1 ALA 84 HA -0.02 -0.04 0.41 -0.75 4.34 3.93 2ja8H1 ALA 84 HB3 -0.03 0.10 0.08 -0.04 1.41 1.52 2ja8H1 GLY 85 H -0.02 0.15 -1.34 -0.55 8.43 6.69 2ja8H1 GLY 85 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 2ja8H1 GLY 85 HA3 -0.00 -0.02 0.23 -0.51 4.01 3.71 2ja8H1 ASP 86 H -0.01 0.14 -0.26 -0.55 8.40 7.73 2ja8H1 ASP 86 HA -0.00 0.23 0.80 -0.75 4.63 4.90 2ja8H1 ASP 86 HB2 -0.01 -0.07 -0.05 -0.04 2.71 2.54 2ja8H1 ASP 86 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 2ja8H1 ARG 87 H -0.01 -0.04 -0.19 -0.55 8.46 7.67 2ja8H1 ARG 87 HA -0.01 0.13 0.78 -0.75 4.34 4.49 2ja8H1 ARG 87 HB2 -0.02 -0.10 0.18 -0.04 1.90 1.92 2ja8H1 ARG 87 HB3 -0.02 -0.04 0.21 -0.04 1.80 1.91 2ja8H1 ARG 87 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 2ja8H1 ARG 87 HG3 -0.02 -0.04 -0.13 -0.04 1.67 1.44 2ja8H1 ARG 87 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.14 2ja8H1 ARG 87 HD3 -0.03 0.02 0.04 -0.04 3.22 3.21 2ja8H1 SER 88 H -0.01 0.03 0.16 -0.55 8.46 8.09 2ja8H1 SER 88 HA -0.01 0.01 0.35 -0.75 4.49 4.09 2ja8H1 SER 88 HB2 -0.02 0.06 0.10 -0.04 3.95 4.04 2ja8H1 SER 88 HB3 -0.01 -0.00 0.20 -0.04 3.93 4.07 2ja8H1 LEU 89 H 0.00 0.08 -0.01 -0.55 8.37 7.89 2ja8H1 LEU 89 HA 0.01 0.14 0.60 -0.75 4.35 4.35 2ja8H1 LEU 89 HB2 0.02 -0.03 0.09 -0.04 1.64 1.68 2ja8H1 LEU 89 HB3 0.03 -0.12 0.10 -0.04 1.64 1.61 2ja8H1 LEU 89 HG 0.00 0.41 -0.56 -0.04 1.64 1.46 2ja8H1 LEU 89 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2ja8H1 LEU 89 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2ja8H1 ALA 90 H -0.01 0.31 0.02 -0.55 8.40 8.17 2ja8H1 ALA 90 HA 0.05 0.10 0.39 -0.75 4.34 4.12 2ja8H1 ALA 90 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2ja8H1 ASP 91 H 0.06 0.18 -1.24 -0.55 8.40 6.85 2ja8H1 ASP 91 HA 0.15 0.14 0.58 -0.75 4.63 4.74 2ja8H1 ASP 91 HB2 0.09 0.00 0.09 -0.04 2.71 2.85 2ja8H1 ASP 91 HB3 0.07 -0.02 -0.04 -0.04 2.70 2.67 2ja8H1 ASP 92 H 0.23 0.19 -0.46 -0.55 8.40 7.82 2ja8H1 ASP 92 HA 0.01 0.11 0.40 -0.75 4.63 4.40 2ja8H1 ASP 92 HB2 -0.09 -0.01 0.04 -0.04 2.71 2.60 2ja8H1 ASP 92 HB3 -0.19 -0.02 0.19 -0.04 2.70 2.64 2ja8H1 TYR 93 H 0.29 0.35 -1.20 -0.55 8.29 7.19 2ja8H1 TYR 93 HA 0.01 0.12 0.82 -0.75 4.56 4.75 2ja8H1 TYR 93 HB2 -0.01 -0.04 -0.02 -0.04 3.06 2.94 2ja8H1 TYR 93 HB3 -0.03 0.26 0.02 -0.04 2.98 3.19 2ja8H1 TYR 93 HD2 -0.00 -0.09 -0.37 -0.04 7.15 6.65 2ja8H1 TYR 93 HE2 0.01 0.02 -0.13 -0.04 6.85 6.70 2ja8H1 ASP 94 H 0.10 0.75 0.47 -0.55 8.40 9.18 2ja8H1 ASP 94 HA 0.06 0.25 1.02 -0.75 4.63 5.20 2ja8H1 ASP 94 HB2 0.03 -0.03 0.02 -0.04 2.71 2.69 2ja8H1 ASP 94 HB3 0.15 0.05 0.16 -0.04 2.70 3.03 2ja8H1 TYR 95 H -0.01 0.13 0.19 -0.55 8.29 8.05 2ja8H1 TYR 95 HA -0.18 0.13 0.65 -0.75 4.56 4.41 2ja8H1 TYR 95 HB2 -1.06 0.12 -0.29 -0.04 3.06 1.79 2ja8H1 TYR 95 HB3 -0.58 -0.10 0.05 -0.04 2.98 2.31 2ja8H1 TYR 95 HD2 -0.22 0.07 -0.24 -0.04 7.15 6.72 2ja8H1 TYR 95 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.67 2ja8H1 VAL 96 H 0.14 0.24 0.08 -0.55 8.24 8.15 2ja8H1 VAL 96 HA -0.04 0.45 1.25 -0.75 4.13 5.03 2ja8H1 VAL 96 HB 0.08 -0.02 0.12 -0.04 2.12 2.27 2ja8H1 VAL 96 HG13 0.06 0.03 -0.04 -0.04 0.97 0.98 2ja8H1 VAL 96 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 2ja8H1 MET 97 H -0.17 0.35 0.23 -0.55 8.47 8.33 2ja8H1 MET 97 HA 0.01 0.23 0.94 -0.75 4.52 4.94 2ja8H1 MET 97 HB2 -1.07 -0.00 0.00 -0.04 2.15 1.04 2ja8H1 MET 97 HB3 -0.45 -0.07 0.09 -0.04 2.03 1.57 2ja8H1 MET 97 HG2 0.13 0.06 -0.13 -0.04 2.63 2.65 2ja8H1 MET 97 HG3 -0.34 -0.02 -0.22 -0.04 2.56 1.94 2ja8H1 MET 97 HE3 -0.96 0.03 -0.09 -0.04 2.10 1.03 2ja8H1 TYR 98 H 0.27 0.25 0.09 -0.55 8.29 8.35 2ja8H1 TYR 98 HA 0.06 0.16 0.62 -0.75 4.56 4.65 2ja8H1 TYR 98 HB2 -0.47 0.07 -0.08 -0.04 3.06 2.54 2ja8H1 TYR 98 HB3 -0.16 -0.02 0.03 -0.04 2.98 2.79 2ja8H1 TYR 98 HD2 -0.20 0.05 -0.06 -0.04 7.15 6.91 2ja8H1 TYR 98 HE2 -0.06 0.07 -0.10 -0.04 6.85 6.71 2ja8H1 GLY 99 H 0.33 0.42 0.08 -0.55 8.43 8.70 2ja8H1 GLY 99 HA2 -0.31 0.05 0.82 -0.51 4.01 4.05 2ja8H1 GLY 99 HA3 -0.52 0.09 0.42 -0.51 4.01 3.49 2ja8H1 THR 100 H -0.28 0.55 0.43 -0.55 8.28 8.42 2ja8H1 THR 100 HA -0.10 0.50 1.00 -0.75 4.39 5.04 2ja8H1 THR 100 HB -0.14 -0.08 -0.01 -0.04 4.32 4.05 2ja8H1 THR 100 HG23 -0.06 0.05 0.06 -0.04 1.22 1.23 2ja8H1 ALA 101 H -0.22 0.38 0.17 -0.55 8.40 8.18 2ja8H1 ALA 101 HA -0.55 0.07 1.09 -0.75 4.34 4.20 2ja8H1 ALA 101 HB3 -1.00 0.05 0.02 -0.04 1.41 0.43 2ja8H1 TYR 102 H -0.16 0.11 0.07 -0.55 8.29 7.76 2ja8H1 TYR 102 HA -0.06 0.27 1.03 -0.75 4.56 5.05 2ja8H1 TYR 102 HB2 -0.08 -0.00 -0.04 -0.04 3.06 2.90 2ja8H1 TYR 102 HB3 -0.10 0.01 -0.02 -0.04 2.98 2.83 2ja8H1 TYR 102 HD2 -0.17 0.00 -0.08 -0.04 7.15 6.87 2ja8H1 TYR 102 HE2 -0.15 0.03 -0.31 -0.04 6.85 6.38 2ja8H1 LYS 103 H -0.44 0.05 0.20 -0.55 8.42 7.68 2ja8H1 LYS 103 HA 0.14 0.35 1.20 -0.75 4.32 5.25 2ja8H1 LYS 103 HB2 -0.06 0.01 -0.06 -0.04 1.87 1.71 2ja8H1 LYS 103 HB3 -0.17 -0.05 0.07 -0.04 1.79 1.60 2ja8H1 LYS 103 HG2 0.09 -0.04 -0.12 -0.04 1.46 1.34 2ja8H1 LYS 103 HG3 0.05 0.07 0.05 -0.04 1.46 1.59 2ja8H1 LYS 103 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 2ja8H1 LYS 103 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 2ja8H1 LYS 103 HE2 0.05 -0.02 -0.08 -0.04 2.99 2.90 2ja8H1 LYS 103 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 2ja8H1 PHE 104 H 0.27 0.19 0.07 -0.55 8.34 8.32 2ja8H1 PHE 104 HA -0.01 0.19 0.87 -0.75 4.62 4.93 2ja8H1 PHE 104 HB2 -0.01 -0.03 0.17 -0.04 3.15 3.23 2ja8H1 PHE 104 HB3 -0.01 0.01 0.10 -0.04 3.06 3.12 2ja8H1 PHE 104 HD2 -0.03 -0.11 -0.29 -0.04 7.28 6.80 2ja8H1 PHE 104 HE2 -0.04 0.14 -0.12 -0.04 7.38 7.31 2ja8H1 PHE 104 HZ -0.01 0.37 0.15 -0.04 7.32 7.79 2ja8H1 GLU 105 H 0.11 0.23 0.05 -0.55 8.60 8.44 2ja8H1 GLU 105 HA 0.08 0.03 0.50 -0.75 4.29 4.15 2ja8H1 GLU 105 HB2 0.22 -0.04 0.07 -0.04 2.09 2.29 2ja8H1 GLU 105 HB3 0.12 0.07 0.10 -0.04 1.99 2.24 2ja8H1 GLU 105 HG2 0.05 -0.00 -0.32 -0.04 2.34 2.03 2ja8H1 GLU 105 HG3 0.07 -0.02 0.02 -0.04 2.34 2.37 2ja8H1 GLU 106 H 0.04 0.14 0.16 -0.55 8.60 8.40 2ja8H1 GLU 106 HA 0.02 0.22 0.97 -0.75 4.29 4.76 2ja8H1 GLU 106 HB2 0.03 -0.03 0.20 -0.04 2.09 2.25 2ja8H1 GLU 106 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 2ja8H1 GLU 106 HG2 0.03 0.05 -0.07 -0.04 2.34 2.31 2ja8H1 GLU 106 HG3 0.04 0.05 -0.06 -0.04 2.34 2.32 2ja8H1 VAL 107 H -0.00 0.39 0.16 -0.55 8.24 8.25 2ja8H1 VAL 107 HA 0.01 0.00 0.50 -0.75 4.13 3.89 2ja8H1 VAL 107 HB -0.01 0.04 0.19 -0.04 2.12 2.30 2ja8H1 VAL 107 HG13 -0.00 -0.02 0.00 -0.04 0.97 0.91 2ja8H1 VAL 107 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 2ja8H1 SER 108 H 0.01 0.43 0.05 -0.55 8.46 8.40 2ja8H1 SER 108 HA 0.01 0.02 0.34 -0.75 4.49 4.10 2ja8H1 SER 108 HB2 0.01 -0.09 0.12 -0.04 3.95 3.95 2ja8H1 SER 108 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 2ja8H1 LYS 109 H 0.01 0.07 0.13 -0.55 8.42 8.07 2ja8H1 LYS 109 HA 0.01 0.01 0.33 -0.75 4.32 3.92 2ja8H1 LYS 109 HB2 0.01 0.27 0.01 -0.04 1.87 2.13 2ja8H1 LYS 109 HB3 0.01 -0.07 0.18 -0.04 1.79 1.87 2ja8H1 LYS 109 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2ja8H1 LYS 109 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.22 2ja8H1 LYS 109 HD2 0.01 0.08 -0.06 -0.04 1.69 1.68 2ja8H1 LYS 109 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2ja8H1 LYS 109 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 2ja8H1 LYS 109 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2ja8H1 ASP 110 H 0.02 0.14 0.07 -0.55 8.40 8.09 2ja8H1 ASP 110 HA 0.02 0.16 0.74 -0.75 4.63 4.79 2ja8H1 ASP 110 HB2 0.03 0.02 0.19 -0.04 2.71 2.90 2ja8H1 ASP 110 HB3 0.02 -0.01 0.02 -0.04 2.70 2.70 2ja8H1 LEU 111 H 0.01 0.41 -0.44 -0.55 8.37 7.80 2ja8H1 LEU 111 HA -0.00 0.32 1.09 -0.75 4.35 5.00 2ja8H1 LEU 111 HB2 0.00 0.54 0.14 -0.04 1.64 2.28 2ja8H1 LEU 111 HB3 -0.01 -0.13 0.05 -0.04 1.64 1.51 2ja8H1 LEU 111 HG 0.01 -0.16 -0.25 -0.04 1.64 1.20 2ja8H1 LEU 111 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2ja8H1 LEU 111 HD23 0.01 0.06 0.06 -0.04 0.89 0.97 2ja8H1 ILE 112 H -0.03 0.23 0.09 -0.55 8.25 7.99 2ja8H1 ILE 112 HA -0.01 0.22 1.00 -0.75 4.18 4.64 2ja8H1 ILE 112 HB -0.01 -0.12 0.01 -0.04 1.89 1.73 2ja8H1 ILE 112 HG12 0.04 0.08 -0.11 -0.04 1.49 1.45 2ja8H1 ILE 112 HG13 0.02 -0.07 -0.25 -0.04 1.21 0.87 2ja8H1 ILE 112 HG23 0.03 0.03 -0.26 -0.04 0.93 0.68 2ja8H1 ILE 112 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 2ja8H1 ALA 113 H -0.06 0.60 0.27 -0.55 8.40 8.67 2ja8H1 ALA 113 HA -0.18 0.17 1.02 -0.75 4.34 4.59 2ja8H1 ALA 113 HB3 -0.19 -0.02 0.07 -0.04 1.41 1.22 2ja8H1 VAL 114 H -0.28 0.22 0.24 -0.55 8.24 7.87 2ja8H1 VAL 114 HA -0.32 0.24 1.30 -0.75 4.13 4.60 2ja8H1 VAL 114 HB -0.59 0.15 0.02 -0.04 2.12 1.66 2ja8H1 VAL 114 HG13 -1.00 -0.01 -0.12 -0.04 0.97 -0.20 2ja8H1 VAL 114 HG23 -0.18 -0.03 -0.03 -0.04 0.95 0.68 2ja8H1 TYR 115 H -0.09 0.40 0.37 -0.55 8.29 8.43 2ja8H1 TYR 115 HA -0.18 0.33 1.03 -0.75 4.56 4.99 2ja8H1 TYR 115 HB2 -1.07 -0.22 0.22 -0.04 3.06 1.95 2ja8H1 TYR 115 HB3 -0.62 0.05 0.21 -0.04 2.98 2.59 2ja8H1 TYR 115 HD2 -0.20 0.08 0.09 -0.04 7.15 7.07 2ja8H1 TYR 115 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 2ja8H1 TYR 116 H 0.10 0.50 0.44 -0.55 8.29 8.78 2ja8H1 TYR 116 HA -0.10 0.22 1.01 -0.75 4.56 4.94 2ja8H1 TYR 116 HB2 -0.08 -0.06 -0.10 -0.04 3.06 2.77 2ja8H1 TYR 116 HB3 -0.42 -0.00 -0.13 -0.04 2.98 2.38 2ja8H1 TYR 116 HD2 -0.26 -0.05 -0.51 -0.04 7.15 6.28 2ja8H1 TYR 116 HE2 -0.12 0.03 -0.19 -0.04 6.85 6.53 2ja8H1 SER 117 H -0.27 0.71 0.30 -0.55 8.46 8.65 2ja8H1 SER 117 HA -0.03 0.29 0.72 -0.75 4.49 4.72 2ja8H1 SER 117 HB2 0.08 0.04 -0.19 -0.04 3.95 3.84 2ja8H1 SER 117 HB3 -0.14 0.02 0.06 -0.04 3.93 3.82 2ja8H1 PHE 118 H 0.10 0.91 0.21 -0.55 8.34 9.01 2ja8H1 PHE 118 HA -0.06 0.18 0.89 -0.75 4.62 4.88 2ja8H1 PHE 118 HB2 0.00 -0.02 0.21 -0.04 3.15 3.30 2ja8H1 PHE 118 HB3 -0.02 0.04 0.02 -0.04 3.06 3.06 2ja8H1 PHE 118 HD2 0.02 0.03 -0.35 -0.04 7.28 6.94 2ja8H1 PHE 118 HE2 0.03 0.11 -0.21 -0.04 7.38 7.27 2ja8H1 PHE 118 HZ -0.10 0.05 -0.19 -0.04 7.32 7.03 2ja8H1 GLY 119 H -0.11 0.25 -0.05 -0.55 8.43 7.98 2ja8H1 GLY 119 HA2 -0.09 0.03 0.28 -0.51 4.01 3.73 2ja8H1 GLY 119 HA3 -0.06 0.10 0.35 -0.51 4.01 3.89 2ja8H1 GLY 120 H -0.04 -0.02 -0.38 -0.55 8.43 7.45 2ja8H1 GLY 120 HA2 -0.03 -0.02 0.23 -0.51 4.01 3.69 2ja8H1 GLY 120 HA3 -0.02 0.29 0.94 -0.51 4.01 4.71 2ja8H1 LEU 121 H 0.10 0.20 -0.31 -0.55 8.37 7.81 2ja8H1 LEU 121 HA 0.10 0.14 0.91 -0.75 4.35 4.75 2ja8H1 LEU 121 HB2 0.27 -0.01 0.16 -0.04 1.64 2.02 2ja8H1 LEU 121 HB3 0.16 0.07 -0.03 -0.04 1.64 1.80 2ja8H1 LEU 121 HG 0.07 0.09 -0.26 -0.04 1.64 1.50 2ja8H1 LEU 121 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 2ja8H1 LEU 121 HD23 0.04 0.04 -0.12 -0.04 0.89 0.81 2ja8H1 LEU 122 H 0.12 0.14 0.11 -0.55 8.37 8.19 2ja8H1 LEU 122 HA 0.17 0.32 0.87 -0.75 4.35 4.95 2ja8H1 LEU 122 HB2 0.13 -0.04 0.08 -0.04 1.64 1.77 2ja8H1 LEU 122 HB3 0.21 0.02 0.22 -0.04 1.64 2.04 2ja8H1 LEU 122 HG 0.08 -0.00 -0.08 -0.04 1.64 1.60 2ja8H1 LEU 122 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 2ja8H1 LEU 122 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 2ja8H1 MET 123 H 0.17 0.33 0.43 -0.55 8.47 8.85 2ja8H1 MET 123 HA 0.05 0.34 0.84 -0.75 4.52 5.00 2ja8H1 MET 123 HB2 0.19 0.12 -0.04 -0.04 2.15 2.38 2ja8H1 MET 123 HB3 0.18 -0.11 -0.07 -0.04 2.03 1.98 2ja8H1 MET 123 HG2 -0.08 0.04 -0.11 -0.04 2.63 2.43 2ja8H1 MET 123 HG3 -0.07 -0.03 -0.02 -0.04 2.56 2.40 2ja8H1 MET 123 HE3 -0.15 -0.00 -0.12 -0.04 2.10 1.79 2ja8H1 ARG 124 H -0.08 0.54 0.42 -0.55 8.46 8.79 2ja8H1 ARG 124 HA -0.30 0.24 0.93 -0.75 4.34 4.46 2ja8H1 ARG 124 HB2 -0.17 -0.02 -0.12 -0.04 1.90 1.55 2ja8H1 ARG 124 HB3 -0.14 -0.06 0.06 -0.04 1.80 1.62 2ja8H1 ARG 124 HG2 -0.34 0.07 -0.24 -0.04 1.67 1.11 2ja8H1 ARG 124 HG3 -0.88 -0.00 -0.06 -0.04 1.67 0.68 2ja8H1 ARG 124 HD2 -0.16 -0.02 -0.09 -0.04 3.22 2.90 2ja8H1 ARG 124 HD3 -0.14 -0.01 -0.15 -0.04 3.22 2.87 2ja8H1 LEU 125 H -0.29 0.42 0.26 -0.55 8.37 8.22 2ja8H1 LEU 125 HA -0.15 0.33 1.05 -0.75 4.35 4.82 2ja8H1 LEU 125 HB2 -0.28 0.02 -0.06 -0.04 1.64 1.28 2ja8H1 LEU 125 HB3 -0.27 -0.10 0.09 -0.04 1.64 1.32 2ja8H1 LEU 125 HG -0.20 -0.02 -0.04 -0.04 1.64 1.33 2ja8H1 LEU 125 HD13 -0.15 0.05 -0.01 -0.04 0.93 0.77 2ja8H1 LEU 125 HD23 -0.76 -0.01 -0.10 -0.04 0.89 -0.02 2ja8H1 GLU 126 H -0.06 0.46 0.31 -0.55 8.60 8.77 2ja8H1 GLU 126 HA -0.12 0.16 0.92 -0.75 4.29 4.50 2ja8H1 GLU 126 HB2 -0.07 -0.02 -0.11 -0.04 2.09 1.84 2ja8H1 GLU 126 HB3 -0.02 0.08 0.12 -0.04 1.99 2.13 2ja8H1 GLU 126 HG2 -0.04 0.05 -0.04 -0.04 2.34 2.27 2ja8H1 GLU 126 HG3 -0.09 -0.00 -0.02 -0.04 2.34 2.18 2ja8H1 GLY 127 H -0.08 0.40 0.03 -0.55 8.43 8.23 2ja8H1 GLY 127 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 2ja8H1 GLY 127 HA3 -0.11 -0.07 0.46 -0.51 4.01 3.78 2ja8H1 ASN 128 H -0.35 -0.12 0.23 -0.55 8.53 7.74 2ja8H1 ASN 128 HA -0.07 0.03 0.29 -0.75 4.76 4.25 2ja8H1 ASN 128 HB2 0.00 0.36 0.72 -0.04 2.88 3.92 2ja8H1 ASN 128 HB3 0.05 -0.10 -0.03 -0.04 2.79 2.68 2ja8H1 ASN 128 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.93 2ja8H1 ASN 128 HD22 0.01 -0.16 -0.23 -0.04 7.74 7.32 2ja8H1 TYR 129 H -0.75 -0.02 0.20 -0.55 8.29 7.17 2ja8H1 TYR 129 HA 0.04 0.36 1.18 -0.75 4.56 5.39 2ja8H1 TYR 129 HB2 0.04 0.04 0.23 -0.04 3.06 3.33 2ja8H1 TYR 129 HB3 0.04 0.06 0.04 -0.04 2.98 3.08 2ja8H1 TYR 129 HD2 0.07 0.03 -0.05 -0.04 7.15 7.15 2ja8H1 TYR 129 HE2 0.09 0.01 0.05 -0.04 6.85 6.96 2ja8H1 ARG 130 H -0.10 0.14 -0.14 -0.55 8.46 7.81 2ja8H1 ARG 130 HA 0.14 0.22 0.83 -0.75 4.34 4.78 2ja8H1 ARG 130 HB2 0.01 0.12 0.21 -0.04 1.90 2.21 2ja8H1 ARG 130 HB3 0.10 0.01 0.22 -0.04 1.80 2.08 2ja8H1 ARG 130 HG2 -0.01 0.11 0.02 -0.04 1.67 1.75 2ja8H1 ARG 130 HG3 -0.05 -0.05 -0.07 -0.04 1.67 1.46 2ja8H1 ARG 130 HD2 -0.21 -0.14 0.01 -0.04 3.22 2.85 2ja8H1 ARG 130 HD3 -0.15 0.14 -0.03 -0.04 3.22 3.13 2ja8H1 ASN 131 H 0.09 0.25 -0.56 -0.55 8.53 7.76 2ja8H1 ASN 131 HA 0.07 0.12 0.34 -0.75 4.76 4.53 2ja8H1 ASN 131 HB2 0.07 -0.02 0.03 -0.04 2.88 2.92 2ja8H1 ASN 131 HB3 0.05 0.04 -0.02 -0.04 2.79 2.82 2ja8H1 ASN 131 HD21 0.07 0.13 0.09 -0.04 7.03 7.28 2ja8H1 ASN 131 HD22 0.08 -0.02 0.04 -0.04 7.74 7.79 2ja8H1 LEU 132 H 0.08 0.06 -0.21 -0.55 8.37 7.76 2ja8H1 LEU 132 HA 0.06 0.26 0.76 -0.75 4.35 4.68 2ja8H1 LEU 132 HB2 0.06 -0.02 0.01 -0.04 1.64 1.65 2ja8H1 LEU 132 HB3 0.05 0.03 0.14 -0.04 1.64 1.82 2ja8H1 LEU 132 HG 0.05 -0.10 -0.26 -0.04 1.64 1.29 2ja8H1 LEU 132 HD13 0.04 0.00 -0.02 -0.04 0.93 0.90 2ja8H1 LEU 132 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 2ja8H1 ASN 133 H 0.09 0.10 -0.44 -0.55 8.53 7.74 2ja8H1 ASN 133 HA 0.09 0.25 0.99 -0.75 4.76 5.33 2ja8H1 ASN 133 HB2 0.14 -0.18 0.17 -0.04 2.88 2.97 2ja8H1 ASN 133 HB3 0.14 0.20 0.07 -0.04 2.79 3.17 2ja8H1 ASN 133 HD21 0.11 0.01 -0.04 -0.04 7.03 7.07 2ja8H1 ASN 133 HD22 0.17 -0.01 0.04 -0.04 7.74 7.90 2ja8H1 ASN 134 H 0.10 0.17 0.13 -0.55 8.53 8.38 2ja8H1 ASN 134 HA 0.12 0.01 0.54 -0.75 4.76 4.68 2ja8H1 ASN 134 HB2 0.05 -0.12 0.20 -0.04 2.88 2.97 2ja8H1 ASN 134 HB3 0.14 0.09 0.15 -0.04 2.79 3.13 2ja8H1 ASN 134 HD21 -0.23 -0.01 -0.07 -0.04 7.03 6.68 2ja8H1 ASN 134 HD22 -0.13 -0.11 -0.00 -0.04 7.74 7.46 2ja8H1 LEU 135 H 0.14 0.15 0.20 -0.55 8.37 8.31 2ja8H1 LEU 135 HA 0.10 0.07 0.28 -0.75 4.35 4.04 2ja8H1 LEU 135 HB2 0.13 0.07 0.05 -0.04 1.64 1.85 2ja8H1 LEU 135 HB3 0.08 -0.28 0.19 -0.04 1.64 1.59 2ja8H1 LEU 135 HG 0.09 0.13 0.06 -0.04 1.64 1.87 2ja8H1 LEU 135 HD13 0.07 -0.00 0.03 -0.04 0.93 0.99 2ja8H1 LEU 135 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 2ja8H1 LYS 136 H 0.04 0.00 0.17 -0.55 8.42 8.08 2ja8H1 LYS 136 HA 0.32 0.25 0.79 -0.75 4.32 4.93 2ja8H1 LYS 136 HB2 -0.14 -0.06 0.01 -0.04 1.87 1.64 2ja8H1 LYS 136 HB3 -0.40 0.02 0.09 -0.04 1.79 1.46 2ja8H1 LYS 136 HG2 -0.88 0.11 -0.15 -0.04 1.46 0.50 2ja8H1 LYS 136 HG3 -0.16 -0.06 -0.12 -0.04 1.46 1.07 2ja8H1 LYS 136 HD2 -0.21 -0.04 -0.02 -0.04 1.69 1.38 2ja8H1 LYS 136 HD3 -0.48 -0.01 -0.01 -0.04 1.68 1.13 2ja8H1 LYS 136 HE2 -0.39 0.03 -0.04 -0.04 2.99 2.55 2ja8H1 LYS 136 HE3 -0.15 0.02 -0.03 -0.04 2.99 2.78 2ja8H1 GLN 137 H 0.07 -0.11 0.04 -0.55 8.47 7.93 2ja8H1 GLN 137 HA 0.03 0.08 0.41 -0.75 4.36 4.13 2ja8H1 GLN 137 HB2 0.08 0.09 0.02 -0.04 2.15 2.31 2ja8H1 GLN 137 HB3 0.07 -0.15 0.17 -0.04 2.02 2.06 2ja8H1 GLN 137 HG2 0.03 0.03 0.06 -0.04 2.40 2.48 2ja8H1 GLN 137 HG3 0.04 -0.10 0.10 -0.04 2.39 2.39 2ja8H1 GLN 137 HE21 0.04 0.04 0.04 -0.04 6.97 7.05 2ja8H1 GLN 137 HE22 0.04 -0.04 0.05 -0.04 7.69 7.70 2ja8H1 GLU 138 H 0.05 0.03 0.17 -0.55 8.60 8.31 2ja8H1 GLU 138 HA 0.01 0.02 0.55 -0.75 4.29 4.11 2ja8H1 GLU 138 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2ja8H1 GLU 138 HB3 0.07 -0.10 0.20 -0.04 1.99 2.12 2ja8H1 GLU 138 HG2 0.09 0.06 -0.35 -0.04 2.34 2.09 2ja8H1 GLU 138 HG3 -0.08 -0.03 -0.09 -0.04 2.34 2.10 2ja8H1 ASN 139 H 0.16 -0.03 0.04 -0.55 8.53 8.14 2ja8H1 ASN 139 HA 0.33 -0.00 0.31 -0.75 4.76 4.65 2ja8H1 ASN 139 HB2 0.14 -0.04 0.04 -0.04 2.88 2.98 2ja8H1 ASN 139 HB3 0.16 -0.02 -0.02 -0.04 2.79 2.87 2ja8H1 ASN 139 HD21 0.10 0.05 0.04 -0.04 7.03 7.18 2ja8H1 ASN 139 HD22 0.10 -0.04 0.05 -0.04 7.74 7.81 2ja8H1 ALA 140 H 0.18 0.03 0.02 -0.55 8.40 8.08 2ja8H1 ALA 140 HA 0.24 -0.02 0.17 -0.75 4.34 3.97 2ja8H1 ALA 140 HB3 0.41 0.09 -0.06 -0.04 1.41 1.80 2ja8H1 TYR 141 H 0.44 0.23 0.17 -0.55 8.29 8.58 2ja8H1 TYR 141 HA 0.16 0.12 0.73 -0.75 4.56 4.82 2ja8H1 TYR 141 HB2 -0.05 0.11 0.12 -0.04 3.06 3.20 2ja8H1 TYR 141 HB3 -0.04 0.09 0.06 -0.04 2.98 3.04 2ja8H1 TYR 141 HD2 -0.11 0.03 0.08 -0.04 7.15 7.11 2ja8H1 TYR 141 HE2 -0.22 0.04 -0.03 -0.04 6.85 6.60 2ja8H1 LEU 142 H 0.08 0.42 0.24 -0.55 8.37 8.56 2ja8H1 LEU 142 HA -0.05 0.28 0.91 -0.75 4.35 4.75 2ja8H1 LEU 142 HB2 0.04 0.02 -0.10 -0.04 1.64 1.56 2ja8H1 LEU 142 HB3 -0.43 -0.17 0.02 -0.04 1.64 1.02 2ja8H1 LEU 142 HG -0.23 0.06 -0.02 -0.04 1.64 1.40 2ja8H1 LEU 142 HD13 -0.13 0.05 0.02 -0.04 0.93 0.83 2ja8H1 LEU 142 HD23 -0.38 -0.03 -0.13 -0.04 0.89 0.31 2ja8H1 LEU 143 H -0.16 0.30 0.22 -0.55 8.37 8.18 2ja8H1 LEU 143 HA -0.24 0.39 1.17 -0.75 4.35 4.92 2ja8H1 LEU 143 HB2 -0.73 -0.07 -0.03 -0.04 1.64 0.77 2ja8H1 LEU 143 HB3 -1.02 -0.03 0.04 -0.04 1.64 0.59 2ja8H1 LEU 143 HG -0.25 0.08 -0.36 -0.04 1.64 1.06 2ja8H1 LEU 143 HD13 -0.15 -0.07 -0.33 -0.04 0.93 0.34 2ja8H1 LEU 143 HD23 -0.63 -0.01 -0.07 -0.04 0.89 0.14 2ja8H1 ILE 144 H -0.11 0.27 0.35 -0.55 8.25 8.21 2ja8H1 ILE 144 HA 0.03 0.45 0.89 -0.75 4.18 4.79 2ja8H1 ILE 144 HB -0.40 -0.02 0.02 -0.04 1.89 1.46 2ja8H1 ILE 144 HG12 -0.15 0.05 -0.10 -0.04 1.49 1.25 2ja8H1 ILE 144 HG13 -0.32 -0.05 -0.69 -0.04 1.21 0.11 2ja8H1 ILE 144 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.72 2ja8H1 ILE 144 HD13 -0.39 -0.01 -0.16 -0.04 0.88 0.28 2ja8H1 ARG 145 H 0.14 0.16 0.33 -0.55 8.46 8.54 2ja8H1 ARG 145 HA 0.10 0.10 0.85 -0.75 4.34 4.64 2ja8H1 ARG 145 HB2 -0.01 0.06 0.13 -0.04 1.90 2.03 2ja8H1 ARG 145 HB3 0.05 0.02 -0.02 -0.04 1.80 1.81 2ja8H1 ARG 145 HG2 0.14 0.01 0.09 -0.04 1.67 1.87 2ja8H1 ARG 145 HG3 0.03 0.01 -0.07 -0.04 1.67 1.61 2ja8H1 ARG 145 HD2 -0.19 0.04 -0.01 -0.04 3.22 3.03 2ja8H1 ARG 145 HD3 -0.61 0.06 -0.05 -0.04 3.22 2.57 2ja8H1 ARG 146 H 0.12 0.20 0.06 -0.55 8.46 8.29 2ja8H1 ARG 146 HA 0.10 0.07 0.19 -0.75 4.34 3.95 2ja8H1 ARG 146 HB2 0.09 0.37 0.15 -0.04 1.90 2.47 2ja8H1 ARG 146 HB3 0.07 -0.02 0.13 -0.04 1.80 1.95 2ja8H1 ARG 146 HG2 0.03 -0.00 0.01 -0.04 1.67 1.68 2ja8H1 ARG 146 HG3 0.03 -0.06 -0.11 -0.04 1.67 1.49 2ja8H1 ARG 146 HD2 0.03 0.04 -0.07 -0.04 3.22 3.19 2ja8H1 ARG 146 HD3 0.03 0.00 0.01 -0.04 3.22 3.22