============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 1 0.840 1.656 -19.140 30.025 -99.200 -91.000 TYR 6 0.840 5.895 -14.368 25.760 -99.200 -91.000 TYR 43 0.840 2.239 -23.365 23.945 -99.200 -91.000 PHE 48 1.000 8.234 -31.018 24.272 -99.200 -91.000 TYR 50 0.840 3.846 -36.649 15.446 -99.200 -91.000 TYR 54 0.840 7.246 -38.227 27.768 -99.200 -91.000 PHE 66 1.000 9.390 -34.704 30.307 -99.200 -91.000 TYR 82 0.840 20.763 -44.833 29.927 -99.200 -91.000 PHE 108 1.000 17.304 -41.984 26.361 -99.200 -91.000 PHE 115 1.000 14.466 -37.167 20.871 -99.200 -91.000 PHE 118 1.000 20.857 -27.329 16.616 -99.200 -91.000 TYR 131 0.840 16.262 -11.764 29.411 -99.200 -91.000 TYR 133 0.840 6.498 -16.440 30.930 -99.200 -91.000 PHE 137 1.000 12.289 -21.585 19.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hjiB1 TYR 45 HA -0.09 -0.03 0.17 -0.75 4.56 3.85 3hjiB1 TYR 45 HB2 -0.21 -0.04 -0.08 -0.04 3.06 2.69 3hjiB1 TYR 45 HB3 -0.14 -0.04 -0.13 -0.04 2.98 2.62 3hjiB1 TYR 45 HD2 -0.14 -0.03 -0.03 -0.04 7.15 6.92 3hjiB1 TYR 45 HE2 0.13 0.07 0.00 -0.04 6.85 7.01 3hjiB1 ASP 46 H -0.20 0.16 0.00 -0.55 8.40 7.81 3hjiB1 ASP 46 HA -0.24 0.12 0.51 -0.75 4.63 4.27 3hjiB1 ASP 46 HB2 -0.25 0.08 0.11 -0.04 2.71 2.61 3hjiB1 ASP 46 HB3 -0.74 0.04 0.17 -0.04 2.70 2.13 3hjiB1 ILE 47 H -0.25 0.68 -0.03 -0.55 8.25 8.11 3hjiB1 ILE 47 HA -0.11 0.08 0.25 -0.75 4.18 3.65 3hjiB1 ILE 47 HB -0.25 -0.01 0.06 -0.04 1.89 1.65 3hjiB1 ILE 47 HG12 -0.44 0.27 -0.03 -0.04 1.49 1.26 3hjiB1 ILE 47 HG13 -1.29 0.00 -0.05 -0.04 1.21 -0.16 3hjiB1 ILE 47 HG23 -0.12 0.00 -0.16 -0.04 0.93 0.60 3hjiB1 ILE 47 HD13 -0.32 -0.01 -0.18 -0.04 0.88 0.33 3hjiB1 MET 48 H -0.14 0.16 -0.08 -0.55 8.47 7.86 3hjiB1 MET 48 HA -0.02 0.09 0.47 -0.75 4.52 4.31 3hjiB1 MET 48 HB2 -0.07 -0.01 0.08 -0.04 2.15 2.11 3hjiB1 MET 48 HB3 -0.03 0.07 0.00 -0.04 2.03 2.02 3hjiB1 MET 48 HG2 -0.02 -0.02 0.04 -0.04 2.63 2.59 3hjiB1 MET 48 HG3 -0.05 -0.01 0.06 -0.04 2.56 2.52 3hjiB1 MET 48 HE3 -0.04 0.01 0.01 -0.04 2.10 2.04 3hjiB1 GLY 49 H -0.19 0.06 -0.27 -0.55 8.43 7.48 3hjiB1 GLY 49 HA2 -0.05 0.07 0.35 -0.51 4.01 3.87 3hjiB1 GLY 49 HA3 -0.18 0.07 0.27 -0.51 4.01 3.66 3hjiB1 TYR 50 H -0.20 0.35 -0.34 -0.55 8.29 7.54 3hjiB1 TYR 50 HA 0.03 0.08 0.47 -0.75 4.56 4.39 3hjiB1 TYR 50 HB2 -0.03 0.07 0.03 -0.04 3.06 3.10 3hjiB1 TYR 50 HB3 0.02 -0.01 -0.05 -0.04 2.98 2.90 3hjiB1 TYR 50 HD2 -0.06 0.00 -0.19 -0.04 7.15 6.86 3hjiB1 TYR 50 HE2 -0.11 -0.00 -0.11 -0.04 6.85 6.59 3hjiB1 LEU 51 H 0.09 0.44 -0.13 -0.55 8.37 8.22 3hjiB1 LEU 51 HA 0.17 0.05 0.41 -0.75 4.35 4.23 3hjiB1 LEU 51 HB2 0.06 0.04 0.18 -0.04 1.64 1.88 3hjiB1 LEU 51 HB3 0.09 0.05 -0.05 -0.04 1.64 1.68 3hjiB1 LEU 51 HG 0.11 0.14 -0.02 -0.04 1.64 1.83 3hjiB1 LEU 51 HD13 0.08 -0.04 -0.22 -0.04 0.93 0.71 3hjiB1 LEU 51 HD23 0.31 0.00 -0.16 -0.04 0.89 1.00 3hjiB1 ILE 52 H 0.05 0.56 -0.14 -0.55 8.25 8.17 3hjiB1 ILE 52 HA 0.03 0.02 0.38 -0.75 4.18 3.86 3hjiB1 ILE 52 HB 0.03 0.10 0.13 -0.04 1.89 2.10 3hjiB1 ILE 52 HG12 0.01 -0.02 0.02 -0.04 1.49 1.47 3hjiB1 ILE 52 HG13 0.02 0.04 0.07 -0.04 1.21 1.29 3hjiB1 ILE 52 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 3hjiB1 ILE 52 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.72 3hjiB1 GLN 53 H 0.09 0.45 -0.22 -0.55 8.47 8.24 3hjiB1 GLN 53 HA 0.06 0.01 0.31 -0.75 4.36 4.00 3hjiB1 GLN 53 HB2 0.14 0.04 0.13 -0.04 2.15 2.42 3hjiB1 GLN 53 HB3 0.16 0.09 0.18 -0.04 2.02 2.41 3hjiB1 GLN 53 HG2 0.09 0.03 -0.20 -0.04 2.40 2.28 3hjiB1 GLN 53 HG3 0.07 -0.01 0.01 -0.04 2.39 2.42 3hjiB1 GLN 53 HE21 0.14 0.44 0.11 -0.04 6.97 7.62 3hjiB1 GLN 53 HE22 0.21 -0.01 -0.01 -0.04 7.69 7.83 3hjiB1 ILE 54 H 0.11 0.62 -0.15 -0.55 8.25 8.28 3hjiB1 ILE 54 HA 0.08 0.01 0.42 -0.75 4.18 3.94 3hjiB1 ILE 54 HB 0.12 0.07 0.17 -0.04 1.89 2.21 3hjiB1 ILE 54 HG12 0.13 0.01 -0.02 -0.04 1.49 1.56 3hjiB1 ILE 54 HG13 0.14 0.11 0.05 -0.04 1.21 1.47 3hjiB1 ILE 54 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 3hjiB1 ILE 54 HD13 0.28 -0.04 -0.09 -0.04 0.88 0.99 3hjiB1 MET 55 H 0.05 0.60 -0.09 -0.55 8.47 8.48 3hjiB1 MET 55 HA -0.00 0.02 0.44 -0.75 4.52 4.22 3hjiB1 MET 55 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 3hjiB1 MET 55 HB3 0.00 -0.07 0.07 -0.04 2.03 1.99 3hjiB1 MET 55 HG2 -0.03 0.03 0.03 -0.04 2.63 2.62 3hjiB1 MET 55 HG3 0.01 0.14 0.07 -0.04 2.56 2.74 3hjiB1 MET 55 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.01 3hjiB1 ASN 56 H 0.04 0.36 -0.50 -0.55 8.53 7.88 3hjiB1 ASN 56 HA 0.02 0.12 0.78 -0.75 4.76 4.93 3hjiB1 ASN 56 HB2 0.03 0.10 0.06 -0.04 2.88 3.03 3hjiB1 ASN 56 HB3 0.02 -0.09 0.12 -0.04 2.79 2.80 3hjiB1 ASN 56 HD21 0.02 -0.13 -0.06 -0.04 7.03 6.81 3hjiB1 ASN 56 HD22 0.03 0.55 0.03 -0.04 7.74 8.30 3hjiB1 ARG 57 H 0.03 0.34 -0.22 -0.55 8.46 8.05 3hjiB1 ARG 57 HA 0.04 0.02 0.48 -0.75 4.34 4.12 3hjiB1 ARG 57 HB2 0.06 -0.10 0.03 -0.04 1.90 1.84 3hjiB1 ARG 57 HB3 0.06 0.06 0.15 -0.04 1.80 2.02 3hjiB1 ARG 57 HG2 0.03 0.24 0.15 -0.04 1.67 2.05 3hjiB1 ARG 57 HG3 0.03 -0.13 -0.12 -0.04 1.67 1.42 3hjiB1 ARG 57 HD2 0.06 -0.04 0.02 -0.04 3.22 3.21 3hjiB1 ARG 57 HD3 0.05 0.03 0.12 -0.04 3.22 3.37 3hjiB1 PRO 58 HA 0.02 0.08 0.44 -0.51 4.44 4.47 3hjiB1 PRO 58 HB2 0.02 -0.00 0.00 -0.04 2.28 2.25 3hjiB1 PRO 58 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 3hjiB1 PRO 58 HG2 0.03 -0.07 0.11 -0.04 2.03 2.05 3hjiB1 PRO 58 HG3 0.02 0.02 0.10 -0.04 2.03 2.12 3hjiB1 PRO 58 HD2 0.03 0.05 0.23 -0.04 3.68 3.96 3hjiB1 PRO 58 HD3 0.02 0.19 0.27 -0.04 3.65 4.09 3hjiB1 ASN 59 H 0.03 0.08 -0.17 -0.55 8.53 7.92 3hjiB1 ASN 59 HA 0.02 0.29 1.00 -0.75 4.76 5.31 3hjiB1 ASN 59 HB2 0.03 -0.04 0.15 -0.04 2.88 2.98 3hjiB1 ASN 59 HB3 0.02 0.01 0.09 -0.04 2.79 2.86 3hjiB1 ASN 59 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.94 3hjiB1 ASN 59 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 3hjiB1 PRO 60 HA 0.02 -0.03 0.47 -0.51 4.44 4.38 3hjiB1 PRO 60 HB2 0.00 -0.01 -0.09 -0.04 2.28 2.13 3hjiB1 PRO 60 HB3 0.01 0.12 0.07 -0.04 2.02 2.18 3hjiB1 PRO 60 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 3hjiB1 PRO 60 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 3hjiB1 PRO 60 HD2 0.01 0.20 -0.05 -0.04 3.68 3.80 3hjiB1 PRO 60 HD3 0.02 0.48 -0.21 -0.04 3.65 3.90 3hjiB1 GLN 61 H 0.01 0.11 0.23 -0.55 8.47 8.27 3hjiB1 GLN 61 HA 0.01 0.17 0.69 -0.75 4.36 4.47 3hjiB1 GLN 61 HB2 0.00 -0.04 0.11 -0.04 2.15 2.17 3hjiB1 GLN 61 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 3hjiB1 GLN 61 HG2 0.01 0.12 0.08 -0.04 2.40 2.58 3hjiB1 GLN 61 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 3hjiB1 GLN 61 HE21 0.01 -0.07 -0.09 -0.04 6.97 6.78 3hjiB1 GLN 61 HE22 0.01 0.30 -0.21 -0.04 7.69 7.76 3hjiB1 VAL 62 H 0.00 0.14 -0.08 -0.55 8.24 7.75 3hjiB1 VAL 62 HA 0.01 0.14 0.69 -0.75 4.13 4.23 3hjiB1 VAL 62 HB -0.01 -0.05 -0.08 -0.04 2.12 1.94 3hjiB1 VAL 62 HG13 -0.00 0.01 -0.28 -0.04 0.97 0.66 3hjiB1 VAL 62 HG23 0.00 -0.02 -0.32 -0.04 0.95 0.58 3hjiB1 GLU 63 H 0.02 0.15 0.03 -0.55 8.60 8.25 3hjiB1 GLU 63 HA -0.01 0.08 0.58 -0.75 4.29 4.19 3hjiB1 GLU 63 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 3hjiB1 GLU 63 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.90 3hjiB1 GLU 63 HG2 0.01 0.00 -0.01 -0.04 2.34 2.29 3hjiB1 GLU 63 HG3 0.00 0.06 -0.07 -0.04 2.34 2.29 3hjiB1 LEU 64 H -0.04 0.08 0.22 -0.55 8.37 8.08 3hjiB1 LEU 64 HA -0.07 0.16 0.80 -0.75 4.35 4.48 3hjiB1 LEU 64 HB2 -0.13 0.01 -0.06 -0.04 1.64 1.42 3hjiB1 LEU 64 HB3 -0.16 0.13 -0.00 -0.04 1.64 1.57 3hjiB1 LEU 64 HG -0.39 0.02 -0.08 -0.04 1.64 1.15 3hjiB1 LEU 64 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 3hjiB1 LEU 64 HD23 -0.81 -0.02 -0.10 -0.04 0.89 -0.08 3hjiB1 GLY 65 H -0.04 -0.11 0.10 -0.55 8.43 7.83 3hjiB1 GLY 65 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 3hjiB1 GLY 65 HA3 -0.02 0.14 0.50 -0.51 4.01 4.12 3hjiB1 PRO 66 HA -0.03 0.06 0.50 -0.51 4.44 4.46 3hjiB1 PRO 66 HB2 -0.00 0.00 -0.04 -0.04 2.28 2.20 3hjiB1 PRO 66 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3hjiB1 PRO 66 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 3hjiB1 PRO 66 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 3hjiB1 PRO 66 HD2 -0.01 0.10 0.22 -0.04 3.68 3.94 3hjiB1 PRO 66 HD3 -0.01 0.10 0.16 -0.04 3.65 3.85 3hjiB1 VAL 67 H -0.02 0.22 0.22 -0.55 8.24 8.11 3hjiB1 VAL 67 HA -0.01 0.16 0.79 -0.75 4.13 4.31 3hjiB1 VAL 67 HB 0.03 -0.04 0.03 -0.04 2.12 2.10 3hjiB1 VAL 67 HG13 -0.45 0.06 -0.26 -0.04 0.97 0.28 3hjiB1 VAL 67 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.77 3hjiB1 ASP 68 H 0.09 0.24 0.17 -0.55 8.40 8.35 3hjiB1 ASP 68 HA 0.07 0.17 0.51 -0.75 4.63 4.63 3hjiB1 ASP 68 HB2 0.04 -0.10 0.19 -0.04 2.71 2.80 3hjiB1 ASP 68 HB3 0.04 0.18 -0.09 -0.04 2.70 2.79 3hjiB1 THR 69 H 0.06 0.18 0.13 -0.55 8.28 8.10 3hjiB1 THR 69 HA 0.11 0.20 0.49 -0.75 4.39 4.43 3hjiB1 THR 69 HB 0.09 0.00 0.15 -0.04 4.32 4.53 3hjiB1 THR 69 HG23 0.03 0.01 -0.02 -0.04 1.22 1.20 3hjiB1 SER 70 H 0.07 0.04 -0.33 -0.55 8.46 7.70 3hjiB1 SER 70 HA 0.07 0.08 0.50 -0.75 4.49 4.38 3hjiB1 SER 70 HB2 0.05 0.04 0.08 -0.04 3.95 4.08 3hjiB1 SER 70 HB3 0.05 -0.03 0.05 -0.04 3.93 3.96 3hjiB1 CYS 71 H 0.11 0.17 -0.30 -0.55 8.50 7.93 3hjiB1 CYS 71 HA 0.10 0.17 0.68 -0.75 4.58 4.78 3hjiB1 CYS 71 HB2 0.14 0.04 0.13 -0.04 2.97 3.24 3hjiB1 CYS 71 HB3 0.11 -0.05 0.04 -0.04 2.97 3.03 3hjiB1 ALA 72 H 0.13 0.24 0.14 -0.55 8.40 8.37 3hjiB1 ALA 72 HA 0.17 -0.15 0.50 -0.75 4.34 4.11 3hjiB1 ALA 72 HB3 0.17 0.09 -0.02 -0.04 1.41 1.60 3hjiB1 LEU 73 H 0.08 0.12 0.35 -0.55 8.37 8.37 3hjiB1 LEU 73 HA -0.16 0.27 0.79 -0.75 4.35 4.49 3hjiB1 LEU 73 HB2 -0.53 0.13 0.13 -0.04 1.64 1.33 3hjiB1 LEU 73 HB3 -0.07 0.08 -0.23 -0.04 1.64 1.38 3hjiB1 LEU 73 HG 0.08 -0.08 -0.02 -0.04 1.64 1.58 3hjiB1 LEU 73 HD13 0.05 -0.01 -0.38 -0.04 0.93 0.54 3hjiB1 LEU 73 HD23 0.13 -0.00 -0.17 -0.04 0.89 0.81 3hjiB1 VAL 74 H -0.34 0.60 0.44 -0.55 8.24 8.39 3hjiB1 VAL 74 HA -0.26 0.19 0.98 -0.75 4.13 4.28 3hjiB1 VAL 74 HB -0.36 0.05 0.13 -0.04 2.12 1.90 3hjiB1 VAL 74 HG13 -1.14 -0.03 -0.16 -0.04 0.97 -0.39 3hjiB1 VAL 74 HG23 -0.30 0.00 -0.10 -0.04 0.95 0.51 3hjiB1 LEU 75 H -0.12 0.59 0.38 -0.55 8.37 8.68 3hjiB1 LEU 75 HA -0.14 0.33 1.05 -0.75 4.35 4.84 3hjiB1 LEU 75 HB2 -0.09 -0.01 -0.08 -0.04 1.64 1.42 3hjiB1 LEU 75 HB3 -0.19 -0.08 0.12 -0.04 1.64 1.45 3hjiB1 LEU 75 HG -0.25 0.07 -0.17 -0.04 1.64 1.26 3hjiB1 LEU 75 HD13 -0.19 0.02 -0.15 -0.04 0.93 0.57 3hjiB1 LEU 75 HD23 -0.64 -0.02 -0.16 -0.04 0.89 0.04 3hjiB1 CYS 76 H -0.06 0.62 0.35 -0.55 8.50 8.85 3hjiB1 CYS 76 HA -0.04 0.23 1.02 -0.75 4.58 5.04 3hjiB1 CYS 76 HB2 -0.05 -0.07 0.00 -0.04 2.97 2.82 3hjiB1 CYS 76 HB3 -0.03 0.20 -0.28 -0.04 2.97 2.83 3hjiB1 ASP 77 H 0.03 0.67 0.14 -0.55 8.40 8.69 3hjiB1 ASP 77 HA 0.11 0.08 0.73 -0.75 4.63 4.79 3hjiB1 ASP 77 HB2 0.14 0.01 0.04 -0.04 2.71 2.86 3hjiB1 ASP 77 HB3 0.05 0.02 0.12 -0.04 2.70 2.85 3hjiB1 LEU 78 H -0.12 0.64 0.44 -0.55 8.37 8.78 3hjiB1 LEU 78 HA -0.04 0.05 0.43 -0.75 4.35 4.03 3hjiB1 LEU 78 HB2 -0.10 0.16 -0.00 -0.04 1.64 1.66 3hjiB1 LEU 78 HB3 -0.05 0.01 0.00 -0.04 1.64 1.56 3hjiB1 LEU 78 HG -0.05 -0.11 -0.25 -0.04 1.64 1.19 3hjiB1 LEU 78 HD13 -0.05 -0.01 -0.33 -0.04 0.93 0.49 3hjiB1 LEU 78 HD23 -0.05 0.00 -0.14 -0.04 0.89 0.67 3hjiB1 LYS 79 H -0.11 0.05 -0.21 -0.55 8.42 7.60 3hjiB1 LYS 79 HA -0.04 0.23 0.79 -0.75 4.32 4.55 3hjiB1 LYS 79 HB2 -0.10 -0.05 0.10 -0.04 1.87 1.78 3hjiB1 LYS 79 HB3 -0.04 -0.02 0.19 -0.04 1.79 1.88 3hjiB1 LYS 79 HG2 -0.07 -0.03 0.04 -0.04 1.46 1.36 3hjiB1 LYS 79 HG3 -0.04 -0.00 0.05 -0.04 1.46 1.43 3hjiB1 LYS 79 HD2 -0.05 0.18 -0.54 -0.04 1.69 1.23 3hjiB1 LYS 79 HD3 -0.09 -0.01 -0.11 -0.04 1.68 1.42 3hjiB1 LYS 79 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 3hjiB1 LYS 79 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 3hjiB1 GLN 80 H -0.02 0.40 -0.43 -0.55 8.47 7.87 3hjiB1 GLN 80 HA 0.00 0.15 0.85 -0.75 4.36 4.61 3hjiB1 GLN 80 HB2 0.02 0.08 -0.01 -0.04 2.15 2.20 3hjiB1 GLN 80 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 3hjiB1 GLN 80 HG2 0.02 0.12 -0.10 -0.04 2.40 2.40 3hjiB1 GLN 80 HG3 0.03 -0.12 -0.25 -0.04 2.39 2.01 3hjiB1 GLN 80 HE21 0.12 0.01 -0.04 -0.04 6.97 7.02 3hjiB1 GLN 80 HE22 0.12 -0.07 -0.06 -0.04 7.69 7.65 3hjiB1 LYS 81 H 0.01 0.12 0.10 -0.55 8.42 8.09 3hjiB1 LYS 81 HA 0.00 -0.02 0.40 -0.75 4.32 3.95 3hjiB1 LYS 81 HB2 0.00 0.01 0.12 -0.04 1.87 1.97 3hjiB1 LYS 81 HB3 0.01 0.01 0.16 -0.04 1.79 1.92 3hjiB1 LYS 81 HG2 0.01 0.02 -0.06 -0.04 1.46 1.38 3hjiB1 LYS 81 HG3 0.01 0.04 -0.28 -0.04 1.46 1.18 3hjiB1 LYS 81 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3hjiB1 LYS 81 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 3hjiB1 LYS 81 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3hjiB1 LYS 81 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 3hjiB1 ASP 82 H -0.00 0.10 0.21 -0.55 8.40 8.16 3hjiB1 ASP 82 HA -0.00 -0.01 0.32 -0.75 4.63 4.19 3hjiB1 ASP 82 HB2 0.01 -0.07 -0.22 -0.04 2.71 2.39 3hjiB1 ASP 82 HB3 0.01 0.16 0.14 -0.04 2.70 2.97 3hjiB1 THR 83 H -0.01 0.30 -0.07 -0.55 8.28 7.96 3hjiB1 THR 83 HA -0.01 0.38 0.30 -0.75 4.39 4.30 3hjiB1 THR 83 HB -0.02 0.02 -0.02 -0.04 4.32 4.25 3hjiB1 THR 83 HG23 -0.02 -0.05 -0.18 -0.04 1.22 0.93 3hjiB1 PRO 84 HA 0.01 0.17 0.15 -0.51 4.44 4.26 3hjiB1 PRO 84 HB2 0.02 -0.08 -0.20 -0.04 2.28 1.98 3hjiB1 PRO 84 HB3 0.02 0.21 -0.21 -0.04 2.02 2.00 3hjiB1 PRO 84 HG2 0.03 -0.13 -0.08 -0.04 2.03 1.81 3hjiB1 PRO 84 HG3 0.03 0.03 -0.09 -0.04 2.03 1.95 3hjiB1 PRO 84 HD2 0.01 0.18 0.01 -0.04 3.68 3.84 3hjiB1 PRO 84 HD3 0.01 0.39 -0.58 -0.04 3.65 3.43 3hjiB1 VAL 85 H 0.01 0.53 0.19 -0.55 8.24 8.43 3hjiB1 VAL 85 HA -0.07 0.11 0.66 -0.75 4.13 4.08 3hjiB1 VAL 85 HB -0.01 0.05 0.14 -0.04 2.12 2.26 3hjiB1 VAL 85 HG13 -0.14 -0.03 -0.22 -0.04 0.97 0.54 3hjiB1 VAL 85 HG23 -0.05 0.06 0.03 -0.04 0.95 0.95 3hjiB1 VAL 86 H -0.12 0.67 0.47 -0.55 8.24 8.72 3hjiB1 VAL 86 HA 0.00 0.18 0.93 -0.75 4.13 4.48 3hjiB1 VAL 86 HB -0.14 -0.01 0.10 -0.04 2.12 2.03 3hjiB1 VAL 86 HG13 0.09 0.02 -0.11 -0.04 0.97 0.92 3hjiB1 VAL 86 HG23 -0.57 0.01 -0.15 -0.04 0.95 0.21 3hjiB1 TYR 87 H -0.11 0.25 0.20 -0.55 8.29 8.08 3hjiB1 TYR 87 HA -0.06 0.12 0.54 -0.75 4.56 4.41 3hjiB1 TYR 87 HB2 -0.14 0.19 -0.02 -0.04 3.06 3.05 3hjiB1 TYR 87 HB3 -0.27 -0.09 -0.01 -0.04 2.98 2.57 3hjiB1 TYR 87 HD2 -0.05 -0.00 -0.14 -0.04 7.15 6.92 3hjiB1 TYR 87 HE2 -0.01 -0.00 -0.11 -0.04 6.85 6.69 3hjiB1 ALA 88 H -0.74 0.28 0.14 -0.55 8.40 7.54 3hjiB1 ALA 88 HA -0.45 0.21 1.06 -0.75 4.34 4.40 3hjiB1 ALA 88 HB3 -0.12 0.00 -0.01 -0.04 1.41 1.24 3hjiB1 SER 89 H -0.18 0.56 0.34 -0.55 8.46 8.64 3hjiB1 SER 89 HA -0.08 0.12 0.57 -0.75 4.49 4.35 3hjiB1 SER 89 HB2 0.13 0.11 0.25 -0.04 3.95 4.40 3hjiB1 SER 89 HB3 0.16 0.06 0.19 -0.04 3.93 4.30 3hjiB1 GLU 90 H 0.07 0.23 0.23 -0.55 8.60 8.58 3hjiB1 GLU 90 HA 0.06 0.08 0.47 -0.75 4.29 4.15 3hjiB1 GLU 90 HB2 0.06 0.04 0.17 -0.04 2.09 2.32 3hjiB1 GLU 90 HB3 0.04 0.04 0.03 -0.04 1.99 2.05 3hjiB1 GLU 90 HG2 0.03 0.00 0.09 -0.04 2.34 2.42 3hjiB1 GLU 90 HG3 0.05 0.00 0.12 -0.04 2.34 2.47 3hjiB1 ALA 91 H 0.11 0.19 -0.21 -0.55 8.40 7.95 3hjiB1 ALA 91 HA 0.17 0.10 0.35 -0.75 4.34 4.20 3hjiB1 ALA 91 HB3 0.12 0.10 -0.30 -0.04 1.41 1.29 3hjiB1 PHE 92 H 0.22 0.16 -0.34 -0.55 8.34 7.83 3hjiB1 PHE 92 HA 0.02 0.07 0.43 -0.75 4.62 4.40 3hjiB1 PHE 92 HB2 -0.01 -0.13 0.13 -0.04 3.15 3.10 3hjiB1 PHE 92 HB3 -0.02 0.16 0.14 -0.04 3.06 3.29 3hjiB1 PHE 92 HD2 0.01 -0.02 -0.19 -0.04 7.28 7.05 3hjiB1 PHE 92 HE2 0.05 0.02 -0.15 -0.04 7.38 7.26 3hjiB1 PHE 92 HZ -0.06 0.04 -0.11 -0.04 7.32 7.16 3hjiB1 LEU 93 H 0.21 0.39 -0.10 -0.55 8.37 8.33 3hjiB1 LEU 93 HA 0.04 0.02 0.33 -0.75 4.35 3.99 3hjiB1 LEU 93 HB2 0.10 0.04 0.12 -0.04 1.64 1.86 3hjiB1 LEU 93 HB3 0.10 0.16 0.06 -0.04 1.64 1.92 3hjiB1 LEU 93 HG 0.18 0.15 -0.04 -0.04 1.64 1.88 3hjiB1 LEU 93 HD13 0.05 -0.05 -0.03 -0.04 0.93 0.86 3hjiB1 LEU 93 HD23 0.22 -0.05 -0.31 -0.04 0.89 0.71 3hjiB1 TYR 94 H 0.17 0.51 -0.19 -0.55 8.29 8.22 3hjiB1 TYR 94 HA -0.03 0.04 0.39 -0.75 4.56 4.20 3hjiB1 TYR 94 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.08 3hjiB1 TYR 94 HB3 -0.02 0.04 0.12 -0.04 2.98 3.08 3hjiB1 TYR 94 HD2 -0.02 -0.01 0.02 -0.04 7.15 7.09 3hjiB1 TYR 94 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 3hjiB1 MET 95 H -0.07 0.50 -0.16 -0.55 8.47 8.19 3hjiB1 MET 95 HA -0.45 0.01 0.37 -0.75 4.52 3.69 3hjiB1 MET 95 HB2 -0.17 -0.02 0.13 -0.04 2.15 2.05 3hjiB1 MET 95 HB3 -0.19 0.04 0.18 -0.04 2.03 2.02 3hjiB1 MET 95 HG2 -0.45 0.05 -0.46 -0.04 2.63 1.74 3hjiB1 MET 95 HG3 -0.39 -0.04 -0.03 -0.04 2.56 2.06 3hjiB1 MET 95 HE3 -0.02 -0.00 -0.19 -0.04 2.10 1.85 3hjiB1 THR 96 H -0.28 0.55 -0.20 -0.55 8.28 7.79 3hjiB1 THR 96 HA -0.09 0.13 0.65 -0.75 4.39 4.33 3hjiB1 THR 96 HB 0.21 -0.02 0.04 -0.04 4.32 4.51 3hjiB1 THR 96 HG23 -0.65 0.02 -0.08 -0.04 1.22 0.47 3hjiB1 GLY 97 H -0.07 0.63 -0.07 -0.55 8.43 8.37 3hjiB1 GLY 97 HA2 -0.05 0.06 0.35 -0.51 4.01 3.85 3hjiB1 GLY 97 HA3 -0.14 -0.06 0.68 -0.51 4.01 3.98 3hjiB1 TYR 98 H 0.17 0.03 -0.25 -0.55 8.29 7.69 3hjiB1 TYR 98 HA 0.02 0.14 0.70 -0.75 4.56 4.66 3hjiB1 TYR 98 HB2 0.11 -0.04 -0.05 -0.04 3.06 3.03 3hjiB1 TYR 98 HB3 0.04 0.00 -0.03 -0.04 2.98 2.95 3hjiB1 TYR 98 HD2 0.02 -0.06 -0.11 -0.04 7.15 6.96 3hjiB1 TYR 98 HE2 0.11 0.10 -0.09 -0.04 6.85 6.93 3hjiB1 SER 99 H 0.13 0.11 0.14 -0.55 8.46 8.30 3hjiB1 SER 99 HA 0.08 0.23 0.73 -0.75 4.49 4.78 3hjiB1 SER 99 HB2 0.04 -0.06 0.15 -0.04 3.95 4.04 3hjiB1 SER 99 HB3 0.04 0.15 0.06 -0.04 3.93 4.13 3hjiB1 ASN 100 H 0.05 0.20 0.16 -0.55 8.53 8.39 3hjiB1 ASN 100 HA 0.05 0.09 0.41 -0.75 4.76 4.56 3hjiB1 ASN 100 HB2 0.03 -0.01 0.19 -0.04 2.88 3.05 3hjiB1 ASN 100 HB3 0.02 0.08 -0.02 -0.04 2.79 2.84 3hjiB1 ASN 100 HD21 -0.03 0.08 0.05 -0.04 7.03 7.09 3hjiB1 ASN 100 HD22 0.01 -0.02 0.06 -0.04 7.74 7.76 3hjiB1 ALA 101 H 0.03 0.06 -0.08 -0.55 8.40 7.86 3hjiB1 ALA 101 HA 0.02 0.13 0.37 -0.75 4.34 4.10 3hjiB1 ALA 101 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 3hjiB1 GLU 102 H 0.04 -0.00 -0.58 -0.55 8.60 7.51 3hjiB1 GLU 102 HA -0.03 0.19 0.57 -0.75 4.29 4.26 3hjiB1 GLU 102 HB2 0.13 -0.05 0.08 -0.04 2.09 2.20 3hjiB1 GLU 102 HB3 0.06 0.08 0.02 -0.04 1.99 2.10 3hjiB1 GLU 102 HG2 0.03 0.09 -0.03 -0.04 2.34 2.39 3hjiB1 GLU 102 HG3 0.04 -0.13 -0.05 -0.04 2.34 2.15 3hjiB1 VAL 103 H 0.03 0.21 -0.13 -0.55 8.24 7.80 3hjiB1 VAL 103 HA -0.18 0.22 0.84 -0.75 4.13 4.25 3hjiB1 VAL 103 HB 0.28 -0.05 -0.07 -0.04 2.12 2.24 3hjiB1 VAL 103 HG13 0.27 0.04 -0.18 -0.04 0.97 1.06 3hjiB1 VAL 103 HG23 0.11 0.00 -0.07 -0.04 0.95 0.95 3hjiB1 LEU 104 H 0.01 0.43 0.09 -0.55 8.37 8.36 3hjiB1 LEU 104 HA 0.00 0.02 0.41 -0.75 4.35 4.03 3hjiB1 LEU 104 HB2 0.01 0.14 0.13 -0.04 1.64 1.89 3hjiB1 LEU 104 HB3 0.02 0.02 -0.06 -0.04 1.64 1.59 3hjiB1 LEU 104 HG 0.02 0.06 -0.14 -0.04 1.64 1.54 3hjiB1 LEU 104 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 3hjiB1 LEU 104 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.81 3hjiB1 GLY 105 H 0.01 0.57 0.35 -0.55 8.43 8.81 3hjiB1 GLY 105 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 3hjiB1 GLY 105 HA3 0.01 0.13 0.68 -0.51 4.01 4.32 3hjiB1 ARG 106 H 0.02 0.46 -0.03 -0.55 8.46 8.36 3hjiB1 ARG 106 HA 0.03 0.18 0.94 -0.75 4.34 4.73 3hjiB1 ARG 106 HB2 0.02 0.10 0.04 -0.04 1.90 2.02 3hjiB1 ARG 106 HB3 0.06 -0.03 0.08 -0.04 1.80 1.87 3hjiB1 ARG 106 HG2 -0.04 -0.05 -0.09 -0.04 1.67 1.44 3hjiB1 ARG 106 HG3 -0.05 0.02 -0.39 -0.04 1.67 1.21 3hjiB1 ARG 106 HD2 -0.15 -0.05 -0.02 -0.04 3.22 2.96 3hjiB1 ARG 106 HD3 -0.31 0.25 0.15 -0.04 3.22 3.26 3hjiB1 ASN 107 H 0.08 0.15 0.19 -0.55 8.53 8.39 3hjiB1 ASN 107 HA 0.03 0.24 0.64 -0.75 4.76 4.91 3hjiB1 ASN 107 HB2 0.03 0.28 0.14 -0.04 2.88 3.29 3hjiB1 ASN 107 HB3 0.05 -0.07 0.17 -0.04 2.79 2.90 3hjiB1 ASN 107 HD21 -0.01 -0.09 -0.05 -0.04 7.03 6.84 3hjiB1 ASN 107 HD22 0.00 0.49 -0.03 -0.04 7.74 8.15 3hjiB1 CYS 108 H -0.02 0.24 0.13 -0.55 8.50 8.30 3hjiB1 CYS 108 HA -0.19 0.12 0.29 -0.75 4.58 4.06 3hjiB1 CYS 108 HB2 -0.10 0.03 0.01 -0.04 2.97 2.86 3hjiB1 CYS 108 HB3 -0.16 -0.02 0.02 -0.04 2.97 2.78 3hjiB1 ARG 109 H -0.02 0.11 -0.62 -0.55 8.46 7.38 3hjiB1 ARG 109 HA -0.09 0.05 0.25 -0.75 4.34 3.80 3hjiB1 ARG 109 HB2 -0.00 -0.01 0.00 -0.04 1.90 1.85 3hjiB1 ARG 109 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.72 3hjiB1 ARG 109 HG2 0.05 -0.00 -0.07 -0.04 1.67 1.60 3hjiB1 ARG 109 HG3 0.06 0.07 -0.36 -0.04 1.67 1.39 3hjiB1 ARG 109 HD2 0.03 0.21 -0.16 -0.04 3.22 3.26 3hjiB1 ARG 109 HD3 0.02 -0.05 -0.24 -0.04 3.22 2.91 3hjiB1 PHE 110 H 0.04 0.34 -0.45 -0.55 8.34 7.72 3hjiB1 PHE 110 HA 0.01 -0.00 0.19 -0.75 4.62 4.07 3hjiB1 PHE 110 HB2 -0.04 0.20 0.10 -0.04 3.15 3.37 3hjiB1 PHE 110 HB3 -0.04 0.02 0.08 -0.04 3.06 3.08 3hjiB1 PHE 110 HD2 -0.19 0.13 -0.19 -0.04 7.28 6.99 3hjiB1 PHE 110 HE2 -0.74 -0.02 -0.14 -0.04 7.38 6.44 3hjiB1 PHE 110 HZ -0.10 -0.09 -0.12 -0.04 7.32 6.97 3hjiB1 LEU 111 H -0.62 0.44 -0.42 -0.55 8.37 7.23 3hjiB1 LEU 111 HA -0.03 0.21 0.43 -0.75 4.35 4.20 3hjiB1 LEU 111 HB2 -0.26 0.06 -0.01 -0.04 1.64 1.40 3hjiB1 LEU 111 HB3 -0.13 -0.08 0.04 -0.04 1.64 1.43 3hjiB1 LEU 111 HG -1.23 -0.00 -0.01 -0.04 1.64 0.36 3hjiB1 LEU 111 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 3hjiB1 LEU 111 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 3hjiB1 GLN 112 H -0.01 0.58 -0.43 -0.55 8.47 8.06 3hjiB1 GLN 112 HA 0.08 0.21 0.51 -0.75 4.36 4.40 3hjiB1 GLN 112 HB2 0.04 0.23 0.06 -0.04 2.15 2.44 3hjiB1 GLN 112 HB3 0.08 -0.14 0.07 -0.04 2.02 1.99 3hjiB1 GLN 112 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.31 3hjiB1 GLN 112 HG3 -0.04 -0.04 -0.10 -0.04 2.39 2.16 3hjiB1 GLN 112 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.79 3hjiB1 GLN 112 HE22 -0.06 0.01 -0.12 -0.04 7.69 7.48 3hjiB1 SER 113 H 0.20 0.42 -0.55 -0.55 8.46 7.98 3hjiB1 SER 113 HA 0.04 0.23 0.89 -0.75 4.49 4.90 3hjiB1 SER 113 HB2 0.08 0.06 -0.18 -0.04 3.95 3.87 3hjiB1 SER 113 HB3 0.11 -0.01 -0.16 -0.04 3.93 3.82 3hjiB1 PRO 114 HA -0.03 0.15 0.35 -0.51 4.44 4.41 3hjiB1 PRO 114 HB2 -0.25 0.05 0.05 -0.04 2.28 2.09 3hjiB1 PRO 114 HB3 -0.83 0.09 0.08 -0.04 2.02 1.32 3hjiB1 PRO 114 HG2 -0.23 -0.00 0.02 -0.04 2.03 1.77 3hjiB1 PRO 114 HG3 -0.64 0.05 0.04 -0.04 2.03 1.44 3hjiB1 PRO 114 HD2 -0.22 0.06 0.20 -0.04 3.68 3.68 3hjiB1 PRO 114 HD3 -1.82 0.18 0.07 -0.04 3.65 2.04 3hjiB1 ASP 115 H -0.02 -0.01 -0.42 -0.55 8.40 7.40 3hjiB1 ASP 115 HA 0.04 0.28 0.80 -0.75 4.63 5.00 3hjiB1 ASP 115 HB2 0.02 0.02 0.11 -0.04 2.71 2.83 3hjiB1 ASP 115 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.64 3hjiB1 GLY 116 H 0.15 0.46 -0.38 -0.55 8.43 8.12 3hjiB1 GLY 116 HA2 0.30 0.39 0.33 -0.51 4.01 4.51 3hjiB1 GLY 116 HA3 0.25 0.03 0.32 -0.51 4.01 4.10 3hjiB1 MET 117 H 0.08 -0.04 -0.54 -0.55 8.47 7.43 3hjiB1 MET 117 HA 0.06 0.17 0.81 -0.75 4.52 4.81 3hjiB1 MET 117 HB2 0.03 -0.07 0.05 -0.04 2.15 2.13 3hjiB1 MET 117 HB3 0.03 -0.02 -0.04 -0.04 2.03 1.95 3hjiB1 MET 117 HG2 0.05 0.32 -0.27 -0.04 2.63 2.69 3hjiB1 MET 117 HG3 0.03 -0.05 -0.05 -0.04 2.56 2.44 3hjiB1 MET 117 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.03 3hjiB1 VAL 118 H 0.07 0.27 -0.08 -0.55 8.24 7.96 3hjiB1 VAL 118 HA 0.04 0.13 0.71 -0.75 4.13 4.25 3hjiB1 VAL 118 HB 0.07 -0.05 -0.21 -0.04 2.12 1.89 3hjiB1 VAL 118 HG13 0.03 0.00 -0.28 -0.04 0.97 0.68 3hjiB1 VAL 118 HG23 0.08 0.02 -0.43 -0.04 0.95 0.58 3hjiB1 LYS 119 H 0.02 0.12 0.00 -0.55 8.42 8.00 3hjiB1 LYS 119 HA 0.02 0.17 0.68 -0.75 4.32 4.44 3hjiB1 LYS 119 HB2 0.01 0.12 0.00 -0.04 1.87 1.96 3hjiB1 LYS 119 HB3 0.01 0.00 0.06 -0.04 1.79 1.82 3hjiB1 LYS 119 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 3hjiB1 LYS 119 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 3hjiB1 LYS 119 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 3hjiB1 LYS 119 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 3hjiB1 LYS 119 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3hjiB1 LYS 119 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 3hjiB1 PRO 120 HA 0.01 0.02 0.39 -0.51 4.44 4.35 3hjiB1 PRO 120 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 3hjiB1 PRO 120 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 3hjiB1 PRO 120 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 3hjiB1 PRO 120 HG3 0.01 0.06 0.11 -0.04 2.03 2.18 3hjiB1 PRO 120 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 3hjiB1 PRO 120 HD3 0.02 0.19 0.29 -0.04 3.65 4.10 3hjiB1 LYS 121 H -0.00 0.12 0.13 -0.55 8.42 8.12 3hjiB1 LYS 121 HA -0.00 0.00 0.33 -0.75 4.32 3.89 3hjiB1 LYS 121 HB2 -0.00 0.16 0.01 -0.04 1.87 1.99 3hjiB1 LYS 121 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 3hjiB1 LYS 121 HG2 -0.00 -0.18 -0.58 -0.04 1.46 0.66 3hjiB1 LYS 121 HG3 -0.00 0.03 -0.17 -0.04 1.46 1.27 3hjiB1 LYS 121 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 3hjiB1 LYS 121 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3hjiB1 LYS 121 HE2 -0.00 0.03 0.00 -0.04 2.99 2.97 3hjiB1 LYS 121 HE3 -0.00 0.02 0.07 -0.04 2.99 3.03 3hjiB1 SER 122 H -0.00 0.28 -0.85 -0.55 8.46 7.34 3hjiB1 SER 122 HA -0.01 0.03 0.40 -0.75 4.49 4.16 3hjiB1 SER 122 HB2 -0.01 -0.06 0.00 -0.04 3.95 3.84 3hjiB1 SER 122 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.95 3hjiB1 THR 123 H -0.02 0.13 0.12 -0.55 8.28 7.96 3hjiB1 THR 123 HA -0.02 0.09 0.69 -0.75 4.39 4.41 3hjiB1 THR 123 HB -0.03 -0.03 0.16 -0.04 4.32 4.38 3hjiB1 THR 123 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.11 3hjiB1 ARG 124 H -0.01 0.15 0.11 -0.55 8.46 8.16 3hjiB1 ARG 124 HA -0.04 0.08 0.47 -0.75 4.34 4.09 3hjiB1 ARG 124 HB2 0.00 0.07 0.14 -0.04 1.90 2.07 3hjiB1 ARG 124 HB3 0.02 -0.21 0.06 -0.04 1.80 1.64 3hjiB1 ARG 124 HG2 0.03 0.02 -0.01 -0.04 1.67 1.66 3hjiB1 ARG 124 HG3 0.03 0.04 -0.04 -0.04 1.67 1.66 3hjiB1 ARG 124 HD2 0.00 0.02 -0.26 -0.04 3.22 2.95 3hjiB1 ARG 124 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 3hjiB1 LYS 125 H -0.19 0.17 0.19 -0.55 8.42 8.04 3hjiB1 LYS 125 HA -0.17 0.21 0.77 -0.75 4.32 4.38 3hjiB1 LYS 125 HB2 -0.43 0.00 0.17 -0.04 1.87 1.57 3hjiB1 LYS 125 HB3 -0.25 0.05 0.08 -0.04 1.79 1.63 3hjiB1 LYS 125 HG2 -0.94 -0.01 -0.00 -0.04 1.46 0.46 3hjiB1 LYS 125 HG3 -0.94 0.01 -0.00 -0.04 1.46 0.48 3hjiB1 LYS 125 HD2 -0.18 0.00 0.11 -0.04 1.69 1.58 3hjiB1 LYS 125 HD3 -0.19 0.01 0.04 -0.04 1.68 1.50 3hjiB1 LYS 125 HE2 -0.15 -0.01 0.02 -0.04 2.99 2.81 3hjiB1 LYS 125 HE3 -0.16 0.01 0.03 -0.04 2.99 2.83 3hjiB1 TYR 126 H -0.01 -0.00 -0.09 -0.55 8.29 7.64 3hjiB1 TYR 126 HA 0.07 0.20 0.77 -0.75 4.56 4.85 3hjiB1 TYR 126 HB2 0.27 0.13 0.02 -0.04 3.06 3.44 3hjiB1 TYR 126 HB3 0.34 -0.01 0.14 -0.04 2.98 3.42 3hjiB1 TYR 126 HD2 -0.05 0.05 0.05 -0.04 7.15 7.16 3hjiB1 TYR 126 HE2 -0.09 -0.02 0.01 -0.04 6.85 6.71 3hjiB1 VAL 127 H 0.06 0.09 -0.12 -0.55 8.24 7.72 3hjiB1 VAL 127 HA 0.05 0.17 1.02 -0.75 4.13 4.62 3hjiB1 VAL 127 HB 0.04 -0.07 0.03 -0.04 2.12 2.09 3hjiB1 VAL 127 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 3hjiB1 VAL 127 HG23 0.11 0.02 -0.09 -0.04 0.95 0.94 3hjiB1 ASP 128 H 0.01 0.15 0.16 -0.55 8.40 8.17 3hjiB1 ASP 128 HA 0.01 0.07 0.43 -0.75 4.63 4.38 3hjiB1 ASP 128 HB2 0.01 0.12 0.19 -0.04 2.71 2.99 3hjiB1 ASP 128 HB3 0.00 -0.05 0.21 -0.04 2.70 2.82 3hjiB1 SER 129 H 0.00 0.19 0.26 -0.55 8.46 8.37 3hjiB1 SER 129 HA -0.00 0.13 0.47 -0.75 4.49 4.33 3hjiB1 SER 129 HB2 -0.01 0.10 0.17 -0.04 3.95 4.18 3hjiB1 SER 129 HB3 -0.00 -0.04 0.20 -0.04 3.93 4.04 3hjiB1 ASN 130 H -0.00 0.10 -0.04 -0.55 8.53 8.04 3hjiB1 ASN 130 HA -0.00 0.12 0.41 -0.75 4.76 4.53 3hjiB1 ASN 130 HB2 -0.00 0.04 0.10 -0.04 2.88 2.98 3hjiB1 ASN 130 HB3 0.00 -0.03 0.07 -0.04 2.79 2.78 3hjiB1 ASN 130 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 3hjiB1 ASN 130 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.59 3hjiB1 THR 131 H -0.00 0.05 -0.32 -0.55 8.28 7.46 3hjiB1 THR 131 HA -0.00 0.08 0.38 -0.75 4.39 4.09 3hjiB1 THR 131 HB -0.00 0.13 0.13 -0.04 4.32 4.53 3hjiB1 THR 131 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 3hjiB1 ILE 132 H -0.01 0.46 -0.12 -0.55 8.25 8.03 3hjiB1 ILE 132 HA -0.01 0.00 0.30 -0.75 4.18 3.71 3hjiB1 ILE 132 HB -0.01 0.12 0.09 -0.04 1.89 2.06 3hjiB1 ILE 132 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.39 3hjiB1 ILE 132 HG13 -0.00 0.24 0.05 -0.04 1.21 1.45 3hjiB1 ILE 132 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3hjiB1 ILE 132 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 3hjiB1 ASN 133 H -0.01 0.41 -0.37 -0.55 8.53 8.02 3hjiB1 ASN 133 HA -0.01 0.01 0.43 -0.75 4.76 4.44 3hjiB1 ASN 133 HB2 -0.01 0.05 0.11 -0.04 2.88 2.99 3hjiB1 ASN 133 HB3 -0.01 0.11 0.14 -0.04 2.79 2.99 3hjiB1 ASN 133 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.98 3hjiB1 ASN 133 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 3hjiB1 THR 134 H -0.01 0.61 -0.01 -0.55 8.28 8.32 3hjiB1 THR 134 HA -0.01 -0.01 0.38 -0.75 4.39 3.99 3hjiB1 THR 134 HB -0.01 0.12 0.17 -0.04 4.32 4.56 3hjiB1 THR 134 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 3hjiB1 MET 135 H -0.01 0.48 -0.25 -0.55 8.47 8.14 3hjiB1 MET 135 HA -0.02 0.03 0.33 -0.75 4.52 4.09 3hjiB1 MET 135 HB2 -0.02 0.13 0.06 -0.04 2.15 2.28 3hjiB1 MET 135 HB3 -0.03 -0.04 -0.09 -0.04 2.03 1.82 3hjiB1 MET 135 HG2 -0.02 -0.02 -0.12 -0.04 2.63 2.42 3hjiB1 MET 135 HG3 -0.02 0.14 -0.10 -0.04 2.56 2.54 3hjiB1 MET 135 HE3 -0.03 -0.00 -0.18 -0.04 2.10 1.85 3hjiB1 ARG 136 H -0.02 0.51 -0.12 -0.55 8.46 8.28 3hjiB1 ARG 136 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 3hjiB1 ARG 136 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.91 3hjiB1 ARG 136 HB3 -0.01 0.14 0.25 -0.04 1.80 2.13 3hjiB1 ARG 136 HG2 -0.01 0.03 -0.31 -0.04 1.67 1.33 3hjiB1 ARG 136 HG3 -0.02 -0.05 -0.04 -0.04 1.67 1.53 3hjiB1 ARG 136 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.11 3hjiB1 ARG 136 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 3hjiB1 LYS 137 H -0.02 0.62 -0.13 -0.55 8.42 8.34 3hjiB1 LYS 137 HA -0.02 0.03 0.48 -0.75 4.32 4.05 3hjiB1 LYS 137 HB2 -0.02 0.09 0.11 -0.04 1.87 2.01 3hjiB1 LYS 137 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 3hjiB1 LYS 137 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.36 3hjiB1 LYS 137 HG3 -0.01 0.12 0.02 -0.04 1.46 1.54 3hjiB1 LYS 137 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 3hjiB1 LYS 137 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 3hjiB1 LYS 137 HE2 -0.01 -0.02 -0.16 -0.04 2.99 2.76 3hjiB1 LYS 137 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 3hjiB1 ALA 138 H -0.03 0.54 -0.09 -0.55 8.40 8.28 3hjiB1 ALA 138 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 3hjiB1 ALA 138 HB3 -0.03 0.10 0.03 -0.04 1.41 1.47 3hjiB1 ILE 139 H -0.04 0.58 -0.19 -0.55 8.25 8.05 3hjiB1 ILE 139 HA -0.07 0.01 0.33 -0.75 4.18 3.69 3hjiB1 ILE 139 HB -0.04 0.11 0.06 -0.04 1.89 1.99 3hjiB1 ILE 139 HG12 -0.05 -0.08 -0.09 -0.04 1.49 1.23 3hjiB1 ILE 139 HG13 -0.04 0.21 0.03 -0.04 1.21 1.36 3hjiB1 ILE 139 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 3hjiB1 ILE 139 HD13 -0.04 -0.04 -0.16 -0.04 0.88 0.60 3hjiB1 ASP 140 H -0.04 0.42 -0.25 -0.55 8.40 7.99 3hjiB1 ASP 140 HA -0.03 0.00 0.44 -0.75 4.63 4.29 3hjiB1 ASP 140 HB2 -0.02 0.12 0.19 -0.04 2.71 2.96 3hjiB1 ASP 140 HB3 -0.02 -0.07 0.02 -0.04 2.70 2.59 3hjiB1 ARG 141 H -0.04 0.43 -0.32 -0.55 8.46 7.98 3hjiB1 ARG 141 HA -0.03 0.12 0.73 -0.75 4.34 4.40 3hjiB1 ARG 141 HB2 -0.04 0.03 0.08 -0.04 1.90 1.93 3hjiB1 ARG 141 HB3 -0.03 -0.06 0.15 -0.04 1.80 1.82 3hjiB1 ARG 141 HG2 -0.02 -0.05 -0.04 -0.04 1.67 1.52 3hjiB1 ARG 141 HG3 -0.02 0.11 -0.01 -0.04 1.67 1.71 3hjiB1 ARG 141 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.06 3hjiB1 ARG 141 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3hjiB1 ASN 142 H -0.10 0.34 -0.47 -0.55 8.53 7.75 3hjiB1 ASN 142 HA -0.25 -0.01 0.27 -0.75 4.76 4.01 3hjiB1 ASN 142 HB2 -0.17 0.12 -0.17 -0.04 2.88 2.62 3hjiB1 ASN 142 HB3 -0.87 -0.10 0.20 -0.04 2.79 1.98 3hjiB1 ASN 142 HD21 0.06 -0.00 -0.05 -0.04 7.03 6.99 3hjiB1 ASN 142 HD22 0.07 -0.00 -0.10 -0.04 7.74 7.67 3hjiB1 ALA 143 H -0.10 0.66 -0.20 -0.55 8.40 8.22 3hjiB1 ALA 143 HA -0.08 0.10 0.91 -0.75 4.34 4.51 3hjiB1 ALA 143 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.35 3hjiB1 GLU 144 H -0.05 0.08 0.19 -0.55 8.60 8.27 3hjiB1 GLU 144 HA -0.04 0.21 0.53 -0.75 4.29 4.24 3hjiB1 GLU 144 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 3hjiB1 GLU 144 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 3hjiB1 GLU 144 HG2 -0.02 0.04 0.17 -0.04 2.34 2.49 3hjiB1 GLU 144 HG3 -0.02 0.03 0.20 -0.04 2.34 2.51 3hjiB1 VAL 145 H -0.02 0.48 0.35 -0.55 8.24 8.50 3hjiB1 VAL 145 HA -0.01 0.10 0.59 -0.75 4.13 4.05 3hjiB1 VAL 145 HB -0.03 0.16 -0.24 -0.04 2.12 1.97 3hjiB1 VAL 145 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 3hjiB1 VAL 145 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.75 3hjiB1 GLN 146 H -0.00 0.26 0.14 -0.55 8.47 8.31 3hjiB1 GLN 146 HA -0.09 0.36 1.07 -0.75 4.36 4.94 3hjiB1 GLN 146 HB2 -0.04 -0.03 -0.17 -0.04 2.15 1.87 3hjiB1 GLN 146 HB3 0.05 -0.04 0.09 -0.04 2.02 2.08 3hjiB1 GLN 146 HG2 0.10 -0.04 -0.16 -0.04 2.40 2.25 3hjiB1 GLN 146 HG3 -0.44 0.10 -0.07 -0.04 2.39 1.94 3hjiB1 GLN 146 HE21 0.26 0.03 -0.04 -0.04 6.97 7.18 3hjiB1 GLN 146 HE22 0.33 -0.05 -0.06 -0.04 7.69 7.87 3hjiB1 VAL 147 H -0.05 0.71 0.34 -0.55 8.24 8.69 3hjiB1 VAL 147 HA 0.08 0.17 0.84 -0.75 4.13 4.47 3hjiB1 VAL 147 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 3hjiB1 VAL 147 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.65 3hjiB1 VAL 147 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.67 3hjiB1 GLU 148 H 0.07 0.20 0.16 -0.55 8.60 8.48 3hjiB1 GLU 148 HA 0.14 0.26 0.87 -0.75 4.29 4.81 3hjiB1 GLU 148 HB2 0.05 -0.04 0.16 -0.04 2.09 2.23 3hjiB1 GLU 148 HB3 0.05 -0.00 -0.04 -0.04 1.99 1.95 3hjiB1 GLU 148 HG2 0.21 0.05 -0.08 -0.04 2.34 2.48 3hjiB1 GLU 148 HG3 0.16 -0.02 -0.15 -0.04 2.34 2.29 3hjiB1 VAL 149 H 0.01 0.65 0.25 -0.55 8.24 8.61 3hjiB1 VAL 149 HA -0.04 0.12 1.01 -0.75 4.13 4.47 3hjiB1 VAL 149 HB -0.03 -0.03 -0.17 -0.04 2.12 1.85 3hjiB1 VAL 149 HG13 -0.06 0.05 -0.07 -0.04 0.97 0.85 3hjiB1 VAL 149 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.73 3hjiB1 VAL 150 H -0.09 0.07 0.20 -0.55 8.24 7.87 3hjiB1 VAL 150 HA -0.31 0.13 0.77 -0.75 4.13 3.97 3hjiB1 VAL 150 HB -0.09 -0.02 0.28 -0.04 2.12 2.26 3hjiB1 VAL 150 HG13 -0.46 0.02 -0.12 -0.04 0.97 0.37 3hjiB1 VAL 150 HG23 -0.09 -0.02 0.04 -0.04 0.95 0.83 3hjiB1 ASN 151 H -0.84 0.63 0.41 -0.55 8.53 8.19 3hjiB1 ASN 151 HA -0.36 0.30 0.79 -0.75 4.76 4.73 3hjiB1 ASN 151 HB2 -1.28 -0.04 -0.07 -0.04 2.88 1.45 3hjiB1 ASN 151 HB3 -0.47 0.04 -0.01 -0.04 2.79 2.30 3hjiB1 ASN 151 HD21 -0.13 -0.12 -0.35 -0.04 7.03 6.39 3hjiB1 ASN 151 HD22 -0.23 0.44 -0.60 -0.04 7.74 7.30 3hjiB1 PHE 152 H -0.00 0.58 0.21 -0.55 8.34 8.57 3hjiB1 PHE 152 HA 0.02 0.25 0.70 -0.75 4.62 4.84 3hjiB1 PHE 152 HB2 0.06 0.11 -0.46 -0.04 3.15 2.82 3hjiB1 PHE 152 HB3 0.04 0.00 -0.25 -0.04 3.06 2.82 3hjiB1 PHE 152 HD2 -0.04 0.09 -0.53 -0.04 7.28 6.76 3hjiB1 PHE 152 HE2 -0.07 0.05 -0.13 -0.04 7.38 7.20 3hjiB1 PHE 152 HZ -0.17 -0.03 -0.05 -0.04 7.32 7.02 3hjiB1 LYS 153 H 0.31 0.46 0.11 -0.55 8.42 8.76 3hjiB1 LYS 153 HA 0.31 0.16 0.68 -0.75 4.32 4.72 3hjiB1 LYS 153 HB2 0.07 -0.26 0.08 -0.04 1.87 1.72 3hjiB1 LYS 153 HB3 -0.00 0.11 0.11 -0.04 1.79 1.97 3hjiB1 LYS 153 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3hjiB1 LYS 153 HG3 0.26 0.14 0.03 -0.04 1.46 1.85 3hjiB1 LYS 153 HD2 -0.08 -0.13 -0.00 -0.04 1.69 1.44 3hjiB1 LYS 153 HD3 -0.19 0.14 0.01 -0.04 1.68 1.60 3hjiB1 LYS 153 HE2 -0.73 0.05 0.00 -0.04 2.99 2.27 3hjiB1 LYS 153 HE3 -0.27 -0.03 -0.08 -0.04 2.99 2.57 3hjiB1 LYS 154 H -0.17 0.73 0.35 -0.55 8.42 8.77 3hjiB1 LYS 154 HA -0.43 0.10 0.30 -0.75 4.32 3.54 3hjiB1 LYS 154 HB2 -1.28 -0.04 -0.17 -0.04 1.87 0.33 3hjiB1 LYS 154 HB3 -0.35 -0.03 0.08 -0.04 1.79 1.44 3hjiB1 LYS 154 HG2 -0.24 -0.01 -0.21 -0.04 1.46 0.96 3hjiB1 LYS 154 HG3 -0.51 -0.01 -0.01 -0.04 1.46 0.89 3hjiB1 LYS 154 HD2 -0.35 -0.11 -0.02 -0.04 1.69 1.17 3hjiB1 LYS 154 HD3 -0.22 0.15 0.02 -0.04 1.68 1.59 3hjiB1 LYS 154 HE2 -0.08 -0.05 0.01 -0.04 2.99 2.83 3hjiB1 LYS 154 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 3hjiB1 ASN 155 H -0.07 0.06 -0.23 -0.55 8.53 7.74 3hjiB1 ASN 155 HA -0.04 0.17 0.56 -0.75 4.76 4.69 3hjiB1 ASN 155 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 3hjiB1 ASN 155 HB3 -0.05 -0.00 0.07 -0.04 2.79 2.77 3hjiB1 ASN 155 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 3hjiB1 ASN 155 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 3hjiB1 GLY 156 H 0.06 0.69 -0.62 -0.55 8.43 8.01 3hjiB1 GLY 156 HA2 0.08 0.11 0.32 -0.51 4.01 4.01 3hjiB1 GLY 156 HA3 0.02 0.07 0.54 -0.51 4.01 4.14 3hjiB1 GLN 157 H 0.09 -0.01 -0.29 -0.55 8.47 7.72 3hjiB1 GLN 157 HA 0.10 0.07 0.52 -0.75 4.36 4.30 3hjiB1 GLN 157 HB2 0.04 0.01 0.02 -0.04 2.15 2.19 3hjiB1 GLN 157 HB3 0.07 -0.08 0.09 -0.04 2.02 2.06 3hjiB1 GLN 157 HG2 0.11 0.22 -0.45 -0.04 2.40 2.24 3hjiB1 GLN 157 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 3hjiB1 GLN 157 HE21 -0.07 -0.04 -0.02 -0.04 6.97 6.80 3hjiB1 GLN 157 HE22 0.02 0.12 -0.05 -0.04 7.69 7.74 3hjiB1 ARG 158 H 0.12 0.09 0.25 -0.55 8.46 8.37 3hjiB1 ARG 158 HA -0.27 0.26 0.65 -0.75 4.34 4.22 3hjiB1 ARG 158 HB2 0.17 0.04 0.13 -0.04 1.90 2.19 3hjiB1 ARG 158 HB3 0.04 -0.06 0.17 -0.04 1.80 1.90 3hjiB1 ARG 158 HG2 -0.12 -0.06 -0.28 -0.04 1.67 1.17 3hjiB1 ARG 158 HG3 -0.44 0.06 0.05 -0.04 1.67 1.30 3hjiB1 ARG 158 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 3hjiB1 ARG 158 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 3hjiB1 PHE 159 H -0.54 0.64 0.35 -0.55 8.34 8.24 3hjiB1 PHE 159 HA -0.10 0.02 0.47 -0.75 4.62 4.26 3hjiB1 PHE 159 HB2 -0.07 -0.06 0.08 -0.04 3.15 3.06 3hjiB1 PHE 159 HB3 -0.08 0.14 -0.21 -0.04 3.06 2.88 3hjiB1 PHE 159 HD2 -0.07 0.16 -0.42 -0.04 7.28 6.91 3hjiB1 PHE 159 HE2 -0.04 -0.02 -0.38 -0.04 7.38 6.90 3hjiB1 PHE 159 HZ -0.07 -0.03 -0.23 -0.04 7.32 6.94 3hjiB1 VAL 160 H 0.09 0.14 0.16 -0.55 8.24 8.08 3hjiB1 VAL 160 HA -0.13 0.15 0.72 -0.75 4.13 4.12 3hjiB1 VAL 160 HB 0.04 -0.01 0.13 -0.04 2.12 2.23 3hjiB1 VAL 160 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 3hjiB1 VAL 160 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.86 3hjiB1 ASN 161 H -0.07 0.84 0.33 -0.55 8.53 9.08 3hjiB1 ASN 161 HA 0.24 0.26 0.86 -0.75 4.76 5.37 3hjiB1 ASN 161 HB2 0.01 0.03 -0.11 -0.04 2.88 2.76 3hjiB1 ASN 161 HB3 -0.05 0.01 0.15 -0.04 2.79 2.86 3hjiB1 ASN 161 HD21 0.13 -0.05 -0.17 -0.04 7.03 6.90 3hjiB1 ASN 161 HD22 0.05 0.04 -0.16 -0.04 7.74 7.63 3hjiB1 PHE 162 H 0.26 0.72 0.29 -0.55 8.34 9.06 3hjiB1 PHE 162 HA 0.02 0.09 0.70 -0.75 4.62 4.68 3hjiB1 PHE 162 HB2 0.03 -0.04 0.12 -0.04 3.15 3.21 3hjiB1 PHE 162 HB3 0.04 -0.01 0.28 -0.04 3.06 3.34 3hjiB1 PHE 162 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 3hjiB1 PHE 162 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.24 3hjiB1 PHE 162 HZ 0.00 0.02 -0.08 -0.04 7.32 7.22 3hjiB1 LEU 163 H -0.00 0.62 0.42 -0.55 8.37 8.86 3hjiB1 LEU 163 HA -0.09 0.29 0.92 -0.75 4.35 4.72 3hjiB1 LEU 163 HB2 -0.00 -0.05 -0.10 -0.04 1.64 1.44 3hjiB1 LEU 163 HB3 -0.03 -0.02 0.07 -0.04 1.64 1.62 3hjiB1 LEU 163 HG -0.05 0.02 -0.46 -0.04 1.64 1.12 3hjiB1 LEU 163 HD13 -0.01 0.01 -0.22 -0.04 0.93 0.66 3hjiB1 LEU 163 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.62 3hjiB1 THR 164 H -0.05 0.46 0.33 -0.55 8.28 8.47 3hjiB1 THR 164 HA -0.11 0.28 1.15 -0.75 4.39 4.95 3hjiB1 THR 164 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 3hjiB1 THR 164 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.97 3hjiB1 MET 165 H -0.02 0.67 0.34 -0.55 8.47 8.91 3hjiB1 MET 165 HA 0.03 0.29 1.08 -0.75 4.52 5.17 3hjiB1 MET 165 HB2 -0.03 0.03 0.05 -0.04 2.15 2.15 3hjiB1 MET 165 HB3 -0.04 -0.00 -0.13 -0.04 2.03 1.81 3hjiB1 MET 165 HG2 -0.06 -0.03 -0.18 -0.04 2.63 2.32 3hjiB1 MET 165 HG3 -0.04 -0.08 -0.44 -0.04 2.56 1.96 3hjiB1 MET 165 HE3 -0.04 0.01 -0.14 -0.04 2.10 1.89 3hjiB1 ILE 166 H 0.05 0.63 0.27 -0.55 8.25 8.65 3hjiB1 ILE 166 HA -0.00 0.18 0.96 -0.75 4.18 4.57 3hjiB1 ILE 166 HB 0.18 -0.06 0.10 -0.04 1.89 2.07 3hjiB1 ILE 166 HG12 0.16 -0.06 -0.35 -0.04 1.49 1.20 3hjiB1 ILE 166 HG13 0.08 0.02 -0.08 -0.04 1.21 1.18 3hjiB1 ILE 166 HG23 0.06 0.06 -0.07 -0.04 0.93 0.94 3hjiB1 ILE 166 HD13 0.01 0.06 -0.05 -0.04 0.88 0.86 3hjiB1 PRO 167 HA -0.09 0.09 0.63 -0.51 4.44 4.57 3hjiB1 PRO 167 HB2 -1.04 -0.02 -0.01 -0.04 2.28 1.17 3hjiB1 PRO 167 HB3 -0.43 0.01 0.03 -0.04 2.02 1.59 3hjiB1 PRO 167 HG2 -0.20 -0.02 0.08 -0.04 2.03 1.85 3hjiB1 PRO 167 HG3 -0.45 0.41 -0.03 -0.04 2.03 1.92 3hjiB1 PRO 167 HD2 -0.06 0.05 0.18 -0.04 3.68 3.80 3hjiB1 PRO 167 HD3 -0.14 0.18 -0.22 -0.04 3.65 3.43 3hjiB1 VAL 168 H 0.06 0.82 0.36 -0.55 8.24 8.93 3hjiB1 VAL 168 HA 0.12 0.22 0.95 -0.75 4.13 4.67 3hjiB1 VAL 168 HB -0.12 -0.15 -0.09 -0.04 2.12 1.73 3hjiB1 VAL 168 HG13 -0.52 -0.01 -0.19 -0.04 0.97 0.21 3hjiB1 VAL 168 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.72 3hjiB1 ARG 169 H 0.06 0.23 0.08 -0.55 8.46 8.28 3hjiB1 ARG 169 HA -0.02 0.10 0.39 -0.75 4.34 4.05 3hjiB1 ARG 169 HB2 -0.03 0.02 -0.03 -0.04 1.90 1.82 3hjiB1 ARG 169 HB3 -0.10 -0.06 -0.36 -0.04 1.80 1.23 3hjiB1 ARG 169 HG2 -0.66 -0.06 -0.30 -0.04 1.67 0.61 3hjiB1 ARG 169 HG3 -0.21 -0.02 -0.11 -0.04 1.67 1.28 3hjiB1 ARG 169 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.01 3hjiB1 ARG 169 HD3 -0.20 0.26 -0.03 -0.04 3.22 3.20 3hjiB1 ASP 170 H 0.01 0.35 0.16 -0.55 8.40 8.37 3hjiB1 ASP 170 HA 0.28 0.20 0.69 -0.75 4.63 5.05 3hjiB1 ASP 170 HB2 0.22 -0.09 0.21 -0.04 2.71 3.01 3hjiB1 ASP 170 HB3 0.20 0.04 0.08 -0.04 2.70 2.99 3hjiB1 GLU 171 H 0.14 0.15 0.13 -0.55 8.60 8.48 3hjiB1 GLU 171 HA 0.06 0.15 0.38 -0.75 4.29 4.13 3hjiB1 GLU 171 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 3hjiB1 GLU 171 HB3 0.06 0.01 0.12 -0.04 1.99 2.13 3hjiB1 GLU 171 HG2 0.05 -0.03 0.01 -0.04 2.34 2.34 3hjiB1 GLU 171 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 3hjiB1 THR 172 H 0.03 -0.03 -0.44 -0.55 8.28 7.29 3hjiB1 THR 172 HA 0.00 0.17 0.53 -0.75 4.39 4.33 3hjiB1 THR 172 HB -0.01 0.07 0.08 -0.04 4.32 4.42 3hjiB1 THR 172 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 3hjiB1 GLY 173 H -0.00 0.43 -0.29 -0.55 8.43 8.02 3hjiB1 GLY 173 HA2 -0.04 0.05 0.23 -0.51 4.01 3.74 3hjiB1 GLY 173 HA3 -0.04 0.18 0.63 -0.51 4.01 4.26 3hjiB1 GLU 174 H -0.05 -0.04 -0.31 -0.55 8.60 7.65 3hjiB1 GLU 174 HA -0.19 0.24 0.89 -0.75 4.29 4.48 3hjiB1 GLU 174 HB2 -0.04 -0.08 -0.04 -0.04 2.09 1.88 3hjiB1 GLU 174 HB3 -0.04 0.10 -0.02 -0.04 1.99 1.99 3hjiB1 GLU 174 HG2 -0.06 0.07 -0.09 -0.04 2.34 2.21 3hjiB1 GLU 174 HG3 -0.05 0.04 -0.25 -0.04 2.34 2.04 3hjiB1 TYR 175 H -0.21 0.19 0.09 -0.55 8.29 7.80 3hjiB1 TYR 175 HA -0.05 0.03 0.22 -0.75 4.56 4.01 3hjiB1 TYR 175 HB2 -0.04 0.01 0.11 -0.04 3.06 3.10 3hjiB1 TYR 175 HB3 -0.05 0.05 -0.05 -0.04 2.98 2.89 3hjiB1 TYR 175 HD2 -0.02 -0.05 -0.22 -0.04 7.15 6.82 3hjiB1 TYR 175 HE2 -0.00 0.07 -0.09 -0.04 6.85 6.78 3hjiB1 ARG 176 H 0.01 0.50 0.51 -0.55 8.46 8.93 3hjiB1 ARG 176 HA -0.17 0.19 0.96 -0.75 4.34 4.57 3hjiB1 ARG 176 HB2 -0.17 0.03 0.03 -0.04 1.90 1.75 3hjiB1 ARG 176 HB3 -0.27 -0.04 0.16 -0.04 1.80 1.60 3hjiB1 ARG 176 HG2 -0.49 -0.05 0.00 -0.04 1.67 1.09 3hjiB1 ARG 176 HG3 -1.73 -0.02 -0.20 -0.04 1.67 -0.32 3hjiB1 ARG 176 HD2 -0.29 0.01 0.18 -0.04 3.22 3.07 3hjiB1 ARG 176 HD3 -0.19 0.04 0.05 -0.04 3.22 3.09 3hjiB1 TYR 177 H -0.02 0.38 0.36 -0.55 8.29 8.46 3hjiB1 TYR 177 HA -0.07 0.18 1.22 -0.75 4.56 5.14 3hjiB1 TYR 177 HB2 -0.27 -0.03 -0.03 -0.04 3.06 2.68 3hjiB1 TYR 177 HB3 -0.16 0.07 0.13 -0.04 2.98 2.98 3hjiB1 TYR 177 HD2 -0.20 0.07 -0.21 -0.04 7.15 6.77 3hjiB1 TYR 177 HE2 0.16 -0.02 -0.07 -0.04 6.85 6.88 3hjiB1 SER 178 H 0.04 0.47 0.34 -0.55 8.46 8.77 3hjiB1 SER 178 HA -0.04 0.19 0.82 -0.75 4.49 4.71 3hjiB1 SER 178 HB2 -0.06 0.07 -0.15 -0.04 3.95 3.77 3hjiB1 SER 178 HB3 -0.05 -0.06 0.01 -0.04 3.93 3.79 3hjiB1 MET 179 H -0.04 0.75 0.25 -0.55 8.47 8.89 3hjiB1 MET 179 HA -0.20 0.29 1.26 -0.75 4.52 5.11 3hjiB1 MET 179 HB2 -0.09 -0.08 -0.01 -0.04 2.15 1.93 3hjiB1 MET 179 HB3 -0.04 0.03 0.12 -0.04 2.03 2.11 3hjiB1 MET 179 HG2 -1.06 0.04 -0.18 -0.04 2.63 1.40 3hjiB1 MET 179 HG3 -0.32 0.09 0.04 -0.04 2.56 2.34 3hjiB1 MET 179 HE3 0.05 -0.01 -0.12 -0.04 2.10 1.98 3hjiB1 GLY 180 H -0.31 0.44 0.33 -0.55 8.43 8.35 3hjiB1 GLY 180 HA2 -0.10 0.39 1.12 -0.51 4.01 4.91 3hjiB1 GLY 180 HA3 -0.16 -0.06 0.28 -0.51 4.01 3.55 3hjiB1 PHE 181 H 0.12 0.71 0.36 -0.55 8.34 8.98 3hjiB1 PHE 181 HA 0.01 0.21 1.07 -0.75 4.62 5.16 3hjiB1 PHE 181 HB2 -0.07 -0.02 0.22 -0.04 3.15 3.25 3hjiB1 PHE 181 HB3 -0.01 0.05 0.05 -0.04 3.06 3.12 3hjiB1 PHE 181 HD2 -0.01 0.09 -0.06 -0.04 7.28 7.25 3hjiB1 PHE 181 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 3hjiB1 PHE 181 HZ 0.02 -0.03 -0.12 -0.04 7.32 7.15 3hjiB1 GLN 182 H 0.14 0.29 0.06 -0.55 8.47 8.40 3hjiB1 GLN 182 HA 0.10 0.16 0.71 -0.75 4.36 4.57 3hjiB1 GLN 182 HB2 0.22 -0.06 -0.05 -0.04 2.15 2.22 3hjiB1 GLN 182 HB3 0.18 0.01 -0.13 -0.04 2.02 2.04 3hjiB1 GLN 182 HG2 0.33 0.03 -0.17 -0.04 2.40 2.55 3hjiB1 GLN 182 HG3 0.12 0.03 -0.24 -0.04 2.39 2.26 3hjiB1 GLN 182 HE21 -0.24 -0.03 -0.20 -0.04 6.97 6.46 3hjiB1 GLN 182 HE22 0.01 0.04 -0.21 -0.04 7.69 7.49 3hjiB1 CYS 183 H 0.14 0.20 0.02 -0.55 8.50 8.31 3hjiB1 CYS 183 HA 0.10 0.08 0.83 -0.75 4.58 4.84 3hjiB1 CYS 183 HB2 0.17 0.06 -0.09 -0.04 2.97 3.07 3hjiB1 CYS 183 HB3 0.28 0.16 0.24 -0.04 2.97 3.60 3hjiB1 GLU 184 H 0.02 0.15 0.02 -0.55 8.60 8.24 3hjiB1 GLU 184 HA 0.14 0.26 0.38 -0.75 4.29 4.31 3hjiB1 GLU 184 HB2 -0.18 -0.02 0.06 -0.04 2.09 1.91 3hjiB1 GLU 184 HB3 -0.09 0.00 0.09 -0.04 1.99 1.95 3hjiB1 GLU 184 HG2 -0.09 0.01 0.04 -0.04 2.34 2.26 3hjiB1 GLU 184 HG3 -0.83 0.01 -0.08 -0.04 2.34 1.40