============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 9 0.900 -30.175 45.449 65.608 -99.200 -91.000 TYR 10 0.840 -23.120 48.520 65.643 -99.200 -91.000 PHE 17 1.000 -20.508 40.270 57.169 -99.200 -91.000 PHE 23 1.000 -22.137 36.290 68.229 -99.200 -91.000 HIS 46 0.900 -23.057 30.501 60.772 -99.200 -91.000 PHE 86 1.000 -0.560 39.498 71.705 -99.200 -91.000 PHE 98 1.000 -11.796 25.155 73.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhfB1 GLY 75 HA2 -0.02 -0.00 0.20 -0.51 4.01 3.68 1jhfB1 GLY 75 HA3 0.21 -0.08 0.13 -0.51 4.01 3.76 1jhfB1 LEU 76 H -0.26 0.55 0.31 -0.55 8.37 8.43 1jhfB1 LEU 76 HA -0.05 0.32 0.96 -0.75 4.35 4.82 1jhfB1 LEU 76 HB2 0.00 -0.10 0.05 -0.04 1.64 1.55 1jhfB1 LEU 76 HB3 -0.01 -0.04 -0.17 -0.04 1.64 1.38 1jhfB1 LEU 76 HG 0.03 0.17 -0.29 -0.04 1.64 1.51 1jhfB1 LEU 76 HD13 0.02 -0.05 -0.20 -0.04 0.93 0.65 1jhfB1 LEU 76 HD23 0.02 0.02 -0.20 -0.04 0.89 0.68 1jhfB1 PRO 77 HA 0.09 0.21 0.86 -0.51 4.44 5.08 1jhfB1 PRO 77 HB2 0.11 0.03 0.04 -0.04 2.28 2.42 1jhfB1 PRO 77 HB3 0.23 0.02 0.11 -0.04 2.02 2.34 1jhfB1 PRO 77 HG2 0.15 -0.09 0.22 -0.04 2.03 2.27 1jhfB1 PRO 77 HG3 0.12 0.06 0.14 -0.04 2.03 2.31 1jhfB1 PRO 77 HD2 0.08 0.24 0.32 -0.04 3.68 4.28 1jhfB1 PRO 77 HD3 0.11 0.18 0.16 -0.04 3.65 4.06 1jhfB1 LEU 78 H 0.12 0.55 0.24 -0.55 8.37 8.73 1jhfB1 LEU 78 HA 0.15 0.15 0.79 -0.75 4.35 4.68 1jhfB1 LEU 78 HB2 0.40 0.02 -0.12 -0.04 1.64 1.90 1jhfB1 LEU 78 HB3 0.16 -0.09 0.06 -0.04 1.64 1.73 1jhfB1 LEU 78 HG 0.11 -0.04 -0.17 -0.04 1.64 1.50 1jhfB1 LEU 78 HD13 0.20 0.01 -0.15 -0.04 0.93 0.96 1jhfB1 LEU 78 HD23 0.07 0.00 -0.37 -0.04 0.89 0.55 1jhfB1 VAL 79 H 0.11 0.57 0.22 -0.55 8.24 8.59 1jhfB1 VAL 79 HA -0.00 0.22 1.19 -0.75 4.13 4.78 1jhfB1 VAL 79 HB -0.10 0.04 -0.04 -0.04 2.12 1.98 1jhfB1 VAL 79 HG13 -0.27 0.02 0.04 -0.04 0.97 0.71 1jhfB1 VAL 79 HG23 -0.14 0.02 -0.16 -0.04 0.95 0.63 1jhfB1 ILE 94 HA 0.01 -0.00 0.36 -0.75 4.18 3.80 1jhfB1 ILE 94 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 1jhfB1 ILE 94 HG12 0.03 -0.01 0.02 -0.04 1.49 1.49 1jhfB1 ILE 94 HG13 0.03 -0.01 0.05 -0.04 1.21 1.23 1jhfB1 ILE 94 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 1jhfB1 ILE 94 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.87 1jhfB1 GLU 95 H 0.03 0.66 0.17 -0.55 8.60 8.92 1jhfB1 GLU 95 HA 0.01 0.19 0.89 -0.75 4.29 4.62 1jhfB1 GLU 95 HB2 0.04 -0.03 -0.09 -0.04 2.09 1.97 1jhfB1 GLU 95 HB3 0.03 -0.07 0.02 -0.04 1.99 1.92 1jhfB1 GLU 95 HG2 0.01 -0.00 -0.08 -0.04 2.34 2.22 1jhfB1 GLU 95 HG3 0.01 0.06 -0.43 -0.04 2.34 1.94 1jhfB1 GLY 96 H 0.05 0.23 0.27 -0.55 8.43 8.43 1jhfB1 GLY 96 HA2 -0.04 0.13 0.43 -0.51 4.01 4.02 1jhfB1 GLY 96 HA3 -0.07 0.04 0.33 -0.51 4.01 3.80 1jhfB1 HIS 97 H -0.25 0.28 0.17 -0.55 8.41 8.05 1jhfB1 HIS 97 HA -0.04 0.23 0.83 -0.75 4.63 4.89 1jhfB1 HIS 97 HB2 -0.07 -0.01 -0.25 -0.04 3.26 2.90 1jhfB1 HIS 97 HB3 -0.10 -0.02 -0.05 -0.04 3.20 2.99 1jhfB1 HIS 97 HD2 0.01 0.01 -0.10 -0.04 6.97 6.85 1jhfB1 HIS 97 HE1 0.03 0.05 -0.15 -0.04 7.75 7.62 1jhfB1 TYR 98 H -0.25 0.68 0.27 -0.55 8.29 8.44 1jhfB1 TYR 98 HA -0.00 0.16 0.97 -0.75 4.56 4.93 1jhfB1 TYR 98 HB2 -0.07 0.03 0.02 -0.04 3.06 3.00 1jhfB1 TYR 98 HB3 -0.02 0.01 -0.10 -0.04 2.98 2.84 1jhfB1 TYR 98 HD2 -0.02 0.07 -0.14 -0.04 7.15 7.02 1jhfB1 TYR 98 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.66 1jhfB1 GLN 99 H 0.10 0.17 0.07 -0.55 8.47 8.26 1jhfB1 GLN 99 HA 0.06 0.22 0.64 -0.75 4.36 4.53 1jhfB1 GLN 99 HB2 0.06 -0.02 0.22 -0.04 2.15 2.37 1jhfB1 GLN 99 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 1jhfB1 GLN 99 HG2 0.06 -0.02 0.03 -0.04 2.40 2.43 1jhfB1 GLN 99 HG3 0.06 0.01 0.01 -0.04 2.39 2.42 1jhfB1 GLN 99 HE21 0.46 0.03 -0.23 -0.04 6.97 7.18 1jhfB1 GLN 99 HE22 0.15 0.01 -0.26 -0.04 7.69 7.54 1jhfB1 VAL 100 H 0.06 0.52 0.03 -0.55 8.24 8.29 1jhfB1 VAL 100 HA 0.06 0.09 0.76 -0.75 4.13 4.28 1jhfB1 VAL 100 HB 0.10 0.01 -0.08 -0.04 2.12 2.11 1jhfB1 VAL 100 HG13 0.16 0.02 -0.18 -0.04 0.97 0.93 1jhfB1 VAL 100 HG23 0.07 -0.03 -0.31 -0.04 0.95 0.64 1jhfB1 ASP 101 H 0.03 0.10 0.04 -0.55 8.40 8.02 1jhfB1 ASP 101 HA 0.05 0.18 0.39 -0.75 4.63 4.49 1jhfB1 ASP 101 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 1jhfB1 ASP 101 HB3 -0.03 -0.02 0.12 -0.04 2.70 2.72 1jhfB1 PRO 102 HA 0.25 0.05 0.46 -0.51 4.44 4.69 1jhfB1 PRO 102 HB2 0.08 -0.06 0.08 -0.04 2.28 2.34 1jhfB1 PRO 102 HB3 0.09 0.28 0.18 -0.04 2.02 2.54 1jhfB1 PRO 102 HG2 0.07 0.06 0.11 -0.04 2.03 2.23 1jhfB1 PRO 102 HG3 0.07 0.13 0.00 -0.04 2.03 2.19 1jhfB1 PRO 102 HD2 0.06 -0.02 0.22 -0.04 3.68 3.90 1jhfB1 PRO 102 HD3 0.07 0.31 0.21 -0.04 3.65 4.19 1jhfB1 SER 103 H 0.04 0.09 -0.30 -0.55 8.46 7.75 1jhfB1 SER 103 HA 0.05 0.22 0.62 -0.75 4.49 4.62 1jhfB1 SER 103 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 1jhfB1 SER 103 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 1jhfB1 LEU 104 H -0.09 0.41 -0.49 -0.55 8.37 7.65 1jhfB1 LEU 104 HA -0.20 0.05 0.50 -0.75 4.35 3.95 1jhfB1 LEU 104 HB2 -0.80 0.09 -0.01 -0.04 1.64 0.88 1jhfB1 LEU 104 HB3 -0.50 -0.04 0.07 -0.04 1.64 1.13 1jhfB1 LEU 104 HG -0.13 -0.01 0.02 -0.04 1.64 1.49 1jhfB1 LEU 104 HD13 -0.14 -0.02 0.01 -0.04 0.93 0.74 1jhfB1 LEU 104 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1jhfB1 PHE 105 H 0.01 0.19 -0.34 -0.55 8.34 7.65 1jhfB1 PHE 105 HA -0.03 0.16 0.80 -0.75 4.62 4.79 1jhfB1 PHE 105 HB2 -0.03 -0.05 0.04 -0.04 3.15 3.07 1jhfB1 PHE 105 HB3 -0.04 0.09 -0.07 -0.04 3.06 3.00 1jhfB1 PHE 105 HD2 -0.03 0.20 -0.02 -0.04 7.28 7.38 1jhfB1 PHE 105 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.18 1jhfB1 PHE 105 HZ -0.04 -0.02 -0.16 -0.04 7.32 7.06 1jhfB1 LYS 106 H 0.07 0.23 0.08 -0.55 8.42 8.24 1jhfB1 LYS 106 HA -0.02 -0.04 0.59 -0.75 4.32 4.09 1jhfB1 LYS 106 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1jhfB1 LYS 106 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 1jhfB1 LYS 106 HG2 -0.02 0.04 -0.55 -0.04 1.46 0.89 1jhfB1 LYS 106 HG3 -0.02 -0.05 -0.10 -0.04 1.46 1.24 1jhfB1 LYS 106 HD2 -0.02 -0.10 0.01 -0.04 1.69 1.53 1jhfB1 LYS 106 HD3 -0.01 0.28 0.04 -0.04 1.68 1.95 1jhfB1 LYS 106 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 1jhfB1 LYS 106 HE3 -0.02 0.19 -0.07 -0.04 2.99 3.05 1jhfB1 PRO 107 HA -0.13 0.04 0.33 -0.51 4.44 4.16 1jhfB1 PRO 107 HB2 -1.11 0.08 0.02 -0.04 2.28 1.23 1jhfB1 PRO 107 HB3 -0.37 -0.01 0.10 -0.04 2.02 1.70 1jhfB1 PRO 107 HG2 -0.38 0.03 -0.07 -0.04 2.03 1.57 1jhfB1 PRO 107 HG3 -0.36 0.01 0.03 -0.04 2.03 1.67 1jhfB1 PRO 107 HD2 -0.09 0.16 0.41 -0.04 3.68 4.12 1jhfB1 PRO 107 HD3 -0.12 0.04 0.16 -0.04 3.65 3.69 1jhfB1 ASN 108 H -0.07 0.02 0.09 -0.55 8.53 8.03 1jhfB1 ASN 108 HA 0.10 0.32 0.42 -0.75 4.76 4.84 1jhfB1 ASN 108 HB2 0.09 -0.09 0.05 -0.04 2.88 2.89 1jhfB1 ASN 108 HB3 0.09 0.08 -0.05 -0.04 2.79 2.87 1jhfB1 ASN 108 HD21 0.03 -0.02 0.03 -0.04 7.03 7.02 1jhfB1 ASN 108 HD22 0.05 -0.02 0.02 -0.04 7.74 7.75 1jhfB1 ALA 109 H 0.14 0.35 0.23 -0.55 8.40 8.57 1jhfB1 ALA 109 HA -0.06 0.07 0.36 -0.75 4.34 3.95 1jhfB1 ALA 109 HB3 -0.26 -0.01 0.00 -0.04 1.41 1.11 1jhfB1 ASP 110 H -0.14 0.62 0.47 -0.55 8.40 8.80 1jhfB1 ASP 110 HA 0.06 0.18 0.92 -0.75 4.63 5.05 1jhfB1 ASP 110 HB2 0.08 -0.02 0.23 -0.04 2.71 2.96 1jhfB1 ASP 110 HB3 0.16 -0.01 0.12 -0.04 2.70 2.93 1jhfB1 PHE 111 H -0.35 0.26 0.35 -0.55 8.34 8.06 1jhfB1 PHE 111 HA -0.02 0.20 0.59 -0.75 4.62 4.63 1jhfB1 PHE 111 HB2 -0.01 0.04 0.19 -0.04 3.15 3.33 1jhfB1 PHE 111 HB3 -0.01 0.10 -0.04 -0.04 3.06 3.07 1jhfB1 PHE 111 HD2 -0.03 0.06 -0.27 -0.04 7.28 6.99 1jhfB1 PHE 111 HE2 -0.05 -0.01 -0.17 -0.04 7.38 7.11 1jhfB1 PHE 111 HZ -0.05 -0.01 -0.22 -0.04 7.32 7.00 1jhfB1 LEU 112 H 0.20 0.68 0.36 -0.55 8.37 9.07 1jhfB1 LEU 112 HA -0.12 0.36 0.93 -0.75 4.35 4.77 1jhfB1 LEU 112 HB2 0.05 -0.03 -0.10 -0.04 1.64 1.53 1jhfB1 LEU 112 HB3 -0.08 -0.05 -0.12 -0.04 1.64 1.35 1jhfB1 LEU 112 HG -0.05 -0.01 -0.39 -0.04 1.64 1.14 1jhfB1 LEU 112 HD13 -0.09 0.01 -0.24 -0.04 0.93 0.57 1jhfB1 LEU 112 HD23 -0.20 0.01 -0.29 -0.04 0.89 0.37 1jhfB1 LEU 113 H -0.03 0.46 0.25 -0.55 8.37 8.50 1jhfB1 LEU 113 HA 0.09 0.03 0.82 -0.75 4.35 4.54 1jhfB1 LEU 113 HB2 0.21 0.03 -0.21 -0.04 1.64 1.63 1jhfB1 LEU 113 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.61 1jhfB1 LEU 113 HG 0.03 0.12 -0.24 -0.04 1.64 1.52 1jhfB1 LEU 113 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1jhfB1 LEU 113 HD23 0.07 -0.01 -0.18 -0.04 0.89 0.73 1jhfB1 ARG 114 H 0.03 0.14 0.10 -0.55 8.46 8.18 1jhfB1 ARG 114 HA -0.01 0.21 0.71 -0.75 4.34 4.49 1jhfB1 ARG 114 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1jhfB1 ARG 114 HB3 0.02 -0.02 0.11 -0.04 1.80 1.86 1jhfB1 ARG 114 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.54 1jhfB1 ARG 114 HG3 0.00 0.09 -0.29 -0.04 1.67 1.44 1jhfB1 ARG 114 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1jhfB1 ARG 114 HD3 -0.01 0.17 -0.12 -0.04 3.22 3.22 1jhfB1 VAL 115 H -0.02 0.74 0.27 -0.55 8.24 8.68 1jhfB1 VAL 115 HA -0.01 0.06 0.51 -0.75 4.13 3.94 1jhfB1 VAL 115 HB -0.03 0.01 0.09 -0.04 2.12 2.14 1jhfB1 VAL 115 HG13 -0.03 -0.02 -0.34 -0.04 0.97 0.53 1jhfB1 VAL 115 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1jhfB1 SER 116 H -0.01 0.22 0.17 -0.55 8.46 8.30 1jhfB1 SER 116 HA 0.01 0.07 0.97 -0.75 4.49 4.78 1jhfB1 SER 116 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 1jhfB1 SER 116 HB3 0.01 0.02 0.14 -0.04 3.93 4.07 1jhfB1 GLY 117 H 0.02 0.09 0.14 -0.55 8.43 8.14 1jhfB1 GLY 117 HA2 0.06 0.04 0.40 -0.51 4.01 3.99 1jhfB1 GLY 117 HA3 0.05 0.17 0.58 -0.51 4.01 4.29 1jhfB1 MET 118 H 0.10 0.18 0.15 -0.55 8.47 8.35 1jhfB1 MET 118 HA -0.06 0.26 0.93 -0.75 4.52 4.91 1jhfB1 MET 118 HB2 0.13 0.04 0.12 -0.04 2.15 2.40 1jhfB1 MET 118 HB3 0.02 0.01 0.23 -0.04 2.03 2.25 1jhfB1 MET 118 HG2 0.04 -0.10 -0.14 -0.04 2.63 2.39 1jhfB1 MET 118 HG3 0.05 0.07 0.02 -0.04 2.56 2.66 1jhfB1 MET 118 HE3 0.01 0.04 0.01 -0.04 2.10 2.12 1jhfB1 SER 119 H -0.39 0.20 -0.13 -0.55 8.46 7.60 1jhfB1 SER 119 HA -1.41 0.05 0.30 -0.75 4.49 2.67 1jhfB1 SER 119 HB2 -0.63 0.02 0.09 -0.04 3.95 3.39 1jhfB1 SER 119 HB3 -1.09 -0.00 0.10 -0.04 3.93 2.90 1jhfB1 MET 120 H -0.19 0.14 -0.42 -0.55 8.47 7.46 1jhfB1 MET 120 HA -0.11 0.08 0.93 -0.75 4.52 4.66 1jhfB1 MET 120 HB2 -0.08 0.09 0.00 -0.04 2.15 2.12 1jhfB1 MET 120 HB3 -0.06 -0.03 0.12 -0.04 2.03 2.02 1jhfB1 MET 120 HG2 -0.13 -0.07 -0.19 -0.04 2.63 2.21 1jhfB1 MET 120 HG3 -0.07 0.04 -0.14 -0.04 2.56 2.36 1jhfB1 MET 120 HE3 -0.04 -0.00 -0.12 -0.04 2.10 1.90 1jhfB1 LYS 121 H -0.10 0.42 -0.13 -0.55 8.42 8.05 1jhfB1 LYS 121 HA -0.04 0.08 0.26 -0.75 4.32 3.88 1jhfB1 LYS 121 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.85 1jhfB1 LYS 121 HB3 -0.02 -0.04 0.18 -0.04 1.79 1.86 1jhfB1 LYS 121 HG2 -0.02 0.20 0.19 -0.04 1.46 1.79 1jhfB1 LYS 121 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1jhfB1 LYS 121 HD2 0.04 -0.06 0.04 -0.04 1.69 1.67 1jhfB1 LYS 121 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 1jhfB1 LYS 121 HE2 0.02 -0.03 0.07 -0.04 2.99 3.00 1jhfB1 LYS 121 HE3 0.05 0.01 0.09 -0.04 2.99 3.11 1jhfB1 ASP 122 H -0.03 0.66 -0.03 -0.55 8.40 8.45 1jhfB1 ASP 122 HA -0.01 0.06 0.41 -0.75 4.63 4.33 1jhfB1 ASP 122 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.66 1jhfB1 ASP 122 HB3 -0.00 0.01 0.04 -0.04 2.70 2.70 1jhfB1 ILE 123 H -0.03 0.31 -0.37 -0.55 8.25 7.61 1jhfB1 ILE 123 HA -0.01 0.23 0.94 -0.75 4.18 4.59 1jhfB1 ILE 123 HB -0.01 0.01 0.16 -0.04 1.89 2.01 1jhfB1 ILE 123 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 1jhfB1 ILE 123 HG13 -0.03 -0.00 -0.16 -0.04 1.21 0.98 1jhfB1 ILE 123 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1jhfB1 ILE 123 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.78 1jhfB1 GLY 124 H -0.02 0.52 -0.22 -0.55 8.43 8.16 1jhfB1 GLY 124 HA2 -0.01 0.02 0.25 -0.51 4.01 3.75 1jhfB1 GLY 124 HA3 -0.01 0.09 0.35 -0.51 4.01 3.93 1jhfB1 ILE 125 H -0.03 0.33 -0.21 -0.55 8.25 7.79 1jhfB1 ILE 125 HA -0.03 0.11 0.70 -0.75 4.18 4.20 1jhfB1 ILE 125 HB -0.05 -0.01 0.02 -0.04 1.89 1.80 1jhfB1 ILE 125 HG12 -0.03 0.03 -0.15 -0.04 1.49 1.29 1jhfB1 ILE 125 HG13 -0.03 0.08 -0.29 -0.04 1.21 0.92 1jhfB1 ILE 125 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.64 1jhfB1 ILE 125 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.69 1jhfB1 MET 126 H -0.03 0.19 0.00 -0.55 8.47 8.09 1jhfB1 MET 126 HA -0.03 0.14 0.80 -0.75 4.52 4.69 1jhfB1 MET 126 HB2 -0.01 0.06 -0.11 -0.04 2.15 2.04 1jhfB1 MET 126 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.97 1jhfB1 MET 126 HG2 -0.02 0.10 -0.22 -0.04 2.63 2.45 1jhfB1 MET 126 HG3 -0.01 0.02 -0.09 -0.04 2.56 2.44 1jhfB1 MET 126 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 1jhfB1 ASP 127 H -0.01 0.05 0.03 -0.55 8.40 7.93 1jhfB1 ASP 127 HA -0.01 0.08 0.25 -0.75 4.63 4.20 1jhfB1 ASP 127 HB2 0.01 -0.09 -0.01 -0.04 2.71 2.58 1jhfB1 ASP 127 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1jhfB1 GLY 128 H -0.01 0.67 0.31 -0.55 8.43 8.86 1jhfB1 GLY 128 HA2 -0.00 0.00 0.40 -0.51 4.01 3.90 1jhfB1 GLY 128 HA3 -0.00 0.07 0.63 -0.51 4.01 4.20 1jhfB1 ASP 129 H -0.02 0.48 -0.20 -0.55 8.40 8.11 1jhfB1 ASP 129 HA -0.04 0.04 0.54 -0.75 4.63 4.41 1jhfB1 ASP 129 HB2 -0.03 0.08 0.07 -0.04 2.71 2.79 1jhfB1 ASP 129 HB3 -0.04 0.02 -0.03 -0.04 2.70 2.61 1jhfB1 LEU 130 H -0.07 0.60 0.34 -0.55 8.37 8.68 1jhfB1 LEU 130 HA -0.07 0.19 0.85 -0.75 4.35 4.56 1jhfB1 LEU 130 HB2 -0.16 0.02 0.22 -0.04 1.64 1.68 1jhfB1 LEU 130 HB3 -0.18 -0.04 -0.07 -0.04 1.64 1.32 1jhfB1 LEU 130 HG -0.13 0.04 -0.07 -0.04 1.64 1.44 1jhfB1 LEU 130 HD13 -0.51 -0.01 -0.11 -0.04 0.93 0.26 1jhfB1 LEU 130 HD23 -0.08 0.00 -0.16 -0.04 0.89 0.61 1jhfB1 LEU 131 H -0.07 0.73 0.27 -0.55 8.37 8.76 1jhfB1 LEU 131 HA -0.11 0.19 0.86 -0.75 4.35 4.53 1jhfB1 LEU 131 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.48 1jhfB1 LEU 131 HB3 -0.08 -0.06 0.06 -0.04 1.64 1.52 1jhfB1 LEU 131 HG -0.13 0.12 -0.23 -0.04 1.64 1.35 1jhfB1 LEU 131 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.83 1jhfB1 LEU 131 HD23 -0.06 -0.03 -0.19 -0.04 0.89 0.57 1jhfB1 ALA 132 H -0.24 0.59 0.15 -0.55 8.40 8.34 1jhfB1 ALA 132 HA -0.36 0.19 0.66 -0.75 4.34 4.07 1jhfB1 ALA 132 HB3 -0.79 -0.02 -0.09 -0.04 1.41 0.47 1jhfB1 VAL 133 H -0.50 0.63 0.35 -0.55 8.24 8.16 1jhfB1 VAL 133 HA -0.27 0.27 1.07 -0.75 4.13 4.44 1jhfB1 VAL 133 HB -1.57 -0.02 -0.06 -0.04 2.12 0.43 1jhfB1 VAL 133 HG13 -0.25 -0.01 -0.41 -0.04 0.97 0.26 1jhfB1 VAL 133 HG23 -0.27 0.03 -0.40 -0.04 0.95 0.27 1jhfB1 HIS 134 H -0.07 0.71 0.27 -0.55 8.41 8.77 1jhfB1 HIS 134 HA -0.11 0.11 0.90 -0.75 4.63 4.77 1jhfB1 HIS 134 HB2 -0.07 0.14 -0.17 -0.04 3.26 3.13 1jhfB1 HIS 134 HB3 -0.06 -0.07 0.11 -0.04 3.20 3.14 1jhfB1 HIS 134 HD2 -0.01 -0.09 -0.18 -0.04 6.97 6.65 1jhfB1 HIS 134 HE1 0.01 -0.06 0.01 -0.04 7.75 7.66 1jhfB1 LYS 135 H -0.23 0.14 0.16 -0.55 8.42 7.94 1jhfB1 LYS 135 HA -0.01 0.18 0.63 -0.75 4.32 4.37 1jhfB1 LYS 135 HB2 0.17 -0.02 0.12 -0.04 1.87 2.10 1jhfB1 LYS 135 HB3 -0.07 -0.02 0.18 -0.04 1.79 1.83 1jhfB1 LYS 135 HG2 -0.02 -0.03 -0.19 -0.04 1.46 1.18 1jhfB1 LYS 135 HG3 0.06 0.15 0.07 -0.04 1.46 1.71 1jhfB1 LYS 135 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1jhfB1 LYS 135 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 1jhfB1 LYS 135 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1jhfB1 LYS 135 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1jhfB1 THR 136 H -0.03 0.43 0.23 -0.55 8.28 8.36 1jhfB1 THR 136 HA -0.04 0.05 0.40 -0.75 4.39 4.05 1jhfB1 THR 136 HB -0.03 0.21 -0.12 -0.04 4.32 4.34 1jhfB1 THR 136 HG23 0.09 0.04 -0.28 -0.04 1.22 1.03 1jhfB1 GLN 137 H 0.02 0.10 0.13 -0.55 8.47 8.18 1jhfB1 GLN 137 HA 0.02 0.24 0.84 -0.75 4.36 4.71 1jhfB1 GLN 137 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 1jhfB1 GLN 137 HB3 0.03 -0.02 0.14 -0.04 2.02 2.13 1jhfB1 GLN 137 HG2 0.01 0.29 -0.00 -0.04 2.40 2.65 1jhfB1 GLN 137 HG3 0.00 -0.05 -0.17 -0.04 2.39 2.13 1jhfB1 GLN 137 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1jhfB1 GLN 137 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1jhfB1 ASP 138 H 0.04 0.03 -0.00 -0.55 8.40 7.91 1jhfB1 ASP 138 HA 0.03 0.16 0.80 -0.75 4.63 4.88 1jhfB1 ASP 138 HB2 0.04 0.00 0.18 -0.04 2.71 2.90 1jhfB1 ASP 138 HB3 0.03 0.05 0.03 -0.04 2.70 2.78 1jhfB1 VAL 139 H 0.04 0.30 0.15 -0.55 8.24 8.18 1jhfB1 VAL 139 HA 0.03 0.19 0.74 -0.75 4.13 4.34 1jhfB1 VAL 139 HB 0.03 -0.01 0.02 -0.04 2.12 2.12 1jhfB1 VAL 139 HG13 0.04 0.00 -0.42 -0.04 0.97 0.55 1jhfB1 VAL 139 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 1jhfB1 ARG 140 H 0.02 0.22 0.15 -0.55 8.46 8.30 1jhfB1 ARG 140 HA 0.02 0.16 0.80 -0.75 4.34 4.57 1jhfB1 ARG 140 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 1jhfB1 ARG 140 HB3 0.01 0.04 -0.14 -0.04 1.80 1.67 1jhfB1 ARG 140 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.56 1jhfB1 ARG 140 HG3 0.01 0.13 -0.20 -0.04 1.67 1.56 1jhfB1 ARG 140 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1jhfB1 ARG 140 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1jhfB1 ASN 141 H 0.01 0.12 0.16 -0.55 8.53 8.27 1jhfB1 ASN 141 HA 0.01 0.08 0.36 -0.75 4.76 4.45 1jhfB1 ASN 141 HB2 0.00 -0.01 0.17 -0.04 2.88 3.01 1jhfB1 ASN 141 HB3 0.00 0.09 0.10 -0.04 2.79 2.95 1jhfB1 ASN 141 HD21 -0.01 0.37 0.16 -0.04 7.03 7.52 1jhfB1 ASN 141 HD22 -0.00 0.01 0.08 -0.04 7.74 7.79 1jhfB1 GLY 142 H 0.01 0.58 0.35 -0.55 8.43 8.82 1jhfB1 GLY 142 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 1jhfB1 GLY 142 HA3 0.00 0.15 0.81 -0.51 4.01 4.47 1jhfB1 GLN 143 H 0.01 0.36 -0.14 -0.55 8.47 8.15 1jhfB1 GLN 143 HA 0.00 0.14 0.66 -0.75 4.36 4.41 1jhfB1 GLN 143 HB2 0.01 0.01 0.11 -0.04 2.15 2.25 1jhfB1 GLN 143 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1jhfB1 GLN 143 HG2 0.00 0.05 -0.00 -0.04 2.40 2.41 1jhfB1 GLN 143 HG3 0.01 0.05 -0.07 -0.04 2.39 2.33 1jhfB1 GLN 143 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 1jhfB1 GLN 143 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 1jhfB1 VAL 144 H -0.00 0.20 0.21 -0.55 8.24 8.09 1jhfB1 VAL 144 HA -0.00 0.17 0.69 -0.75 4.13 4.24 1jhfB1 VAL 144 HB -0.02 0.01 0.18 -0.04 2.12 2.24 1jhfB1 VAL 144 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1jhfB1 VAL 144 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 1jhfB1 VAL 145 H 0.01 0.66 0.36 -0.55 8.24 8.72 1jhfB1 VAL 145 HA -0.00 0.17 1.10 -0.75 4.13 4.65 1jhfB1 VAL 145 HB 0.03 0.06 0.08 -0.04 2.12 2.25 1jhfB1 VAL 145 HG13 0.03 0.02 -0.24 -0.04 0.97 0.74 1jhfB1 VAL 145 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 1jhfB1 VAL 146 H -0.00 0.51 0.24 -0.55 8.24 8.44 1jhfB1 VAL 146 HA -0.01 0.29 0.92 -0.75 4.13 4.58 1jhfB1 VAL 146 HB 0.03 -0.13 0.08 -0.04 2.12 2.06 1jhfB1 VAL 146 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 1jhfB1 VAL 146 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.63 1jhfB1 ALA 147 H -0.04 0.62 0.32 -0.55 8.40 8.75 1jhfB1 ALA 147 HA -0.20 0.22 1.17 -0.75 4.34 4.77 1jhfB1 ALA 147 HB3 -0.23 -0.01 -0.12 -0.04 1.41 1.02 1jhfB1 ARG 148 H -0.33 0.65 0.31 -0.55 8.46 8.54 1jhfB1 ARG 148 HA -0.09 0.40 0.98 -0.75 4.34 4.88 1jhfB1 ARG 148 HB2 -0.09 0.01 -0.13 -0.04 1.90 1.66 1jhfB1 ARG 148 HB3 -0.14 -0.01 0.10 -0.04 1.80 1.71 1jhfB1 ARG 148 HG2 -0.06 -0.13 -0.36 -0.04 1.67 1.07 1jhfB1 ARG 148 HG3 -0.05 0.04 -0.30 -0.04 1.67 1.32 1jhfB1 ARG 148 HD2 -0.06 0.02 -0.11 -0.04 3.22 3.03 1jhfB1 ARG 148 HD3 -0.04 -0.09 -0.11 -0.04 3.22 2.94 1jhfB1 ILE 149 H -0.04 0.80 0.15 -0.55 8.25 8.61 1jhfB1 ILE 149 HA 0.01 0.29 0.99 -0.75 4.18 4.72 1jhfB1 ILE 149 HB 0.03 0.02 0.14 -0.04 1.89 2.03 1jhfB1 ILE 149 HG12 0.16 0.00 -0.23 -0.04 1.49 1.38 1jhfB1 ILE 149 HG13 -0.00 -0.02 -0.32 -0.04 1.21 0.83 1jhfB1 ILE 149 HG23 0.10 0.00 -0.09 -0.04 0.93 0.90 1jhfB1 ILE 149 HD13 0.11 -0.00 -0.16 -0.04 0.88 0.79 1jhfB1 ASP 150 H -0.00 0.32 -0.01 -0.55 8.40 8.16 1jhfB1 ASP 150 HA 0.00 -0.02 0.36 -0.75 4.63 4.22 1jhfB1 ASP 150 HB2 0.02 0.16 -0.13 -0.04 2.71 2.72 1jhfB1 ASP 150 HB3 0.01 0.01 0.17 -0.04 2.70 2.86 1jhfB1 ASP 151 H -0.02 0.07 -0.09 -0.55 8.40 7.81 1jhfB1 ASP 151 HA -0.02 -0.01 0.24 -0.75 4.63 4.09 1jhfB1 ASP 151 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 1jhfB1 ASP 151 HB3 -0.00 -0.06 -0.56 -0.04 2.70 2.03 1jhfB1 GLU 152 H -0.01 0.13 -0.69 -0.55 8.60 7.48 1jhfB1 GLU 152 HA -0.01 0.17 0.94 -0.75 4.29 4.64 1jhfB1 GLU 152 HB2 0.01 0.08 0.01 -0.04 2.09 2.15 1jhfB1 GLU 152 HB3 0.01 0.01 -0.02 -0.04 1.99 1.94 1jhfB1 GLU 152 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 1jhfB1 GLU 152 HG3 0.00 0.12 -0.27 -0.04 2.34 2.15 1jhfB1 VAL 153 H -0.01 0.18 0.14 -0.55 8.24 8.01 1jhfB1 VAL 153 HA -0.03 0.36 1.01 -0.75 4.13 4.72 1jhfB1 VAL 153 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 1jhfB1 VAL 153 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1jhfB1 VAL 153 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.69 1jhfB1 THR 154 H -0.02 0.56 0.37 -0.55 8.28 8.64 1jhfB1 THR 154 HA -0.00 0.13 0.71 -0.75 4.39 4.48 1jhfB1 THR 154 HB 0.01 0.04 -0.26 -0.04 4.32 4.08 1jhfB1 THR 154 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1jhfB1 VAL 155 H -0.02 0.21 0.10 -0.55 8.24 7.98 1jhfB1 VAL 155 HA -0.01 0.39 1.03 -0.75 4.13 4.78 1jhfB1 VAL 155 HB -0.04 -0.05 0.09 -0.04 2.12 2.08 1jhfB1 VAL 155 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 1jhfB1 VAL 155 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.67 1jhfB1 LYS 156 H 0.00 0.51 0.23 -0.55 8.42 8.60 1jhfB1 LYS 156 HA -0.02 0.14 0.66 -0.75 4.32 4.34 1jhfB1 LYS 156 HB2 0.03 -0.06 -0.23 -0.04 1.87 1.57 1jhfB1 LYS 156 HB3 0.01 0.11 -0.19 -0.04 1.79 1.68 1jhfB1 LYS 156 HG2 -0.00 -0.15 -0.77 -0.04 1.46 0.49 1jhfB1 LYS 156 HG3 0.03 0.00 -0.29 -0.04 1.46 1.15 1jhfB1 LYS 156 HD2 -0.01 0.02 -0.47 -0.04 1.69 1.19 1jhfB1 LYS 156 HD3 -0.06 0.10 -0.00 -0.04 1.68 1.67 1jhfB1 LYS 156 HE2 0.02 0.03 -0.11 -0.04 2.99 2.89 1jhfB1 LYS 156 HE3 -0.09 -0.06 -0.06 -0.04 2.99 2.74 1jhfB1 ARG 157 H -0.00 0.68 0.24 -0.55 8.46 8.83 1jhfB1 ARG 157 HA 0.01 0.21 0.72 -0.75 4.34 4.52 1jhfB1 ARG 157 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.84 1jhfB1 ARG 157 HB3 0.00 -0.04 0.07 -0.04 1.80 1.79 1jhfB1 ARG 157 HG2 0.01 -0.04 -0.14 -0.04 1.67 1.46 1jhfB1 ARG 157 HG3 0.00 0.14 -0.28 -0.04 1.67 1.49 1jhfB1 ARG 157 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 1jhfB1 ARG 157 HD3 0.00 -0.01 0.03 -0.04 3.22 3.19 1jhfB1 LEU 158 H 0.02 0.54 0.28 -0.55 8.37 8.66 1jhfB1 LEU 158 HA 0.04 0.22 0.70 -0.75 4.35 4.55 1jhfB1 LEU 158 HB2 0.06 0.02 0.01 -0.04 1.64 1.69 1jhfB1 LEU 158 HB3 0.03 0.06 0.09 -0.04 1.64 1.78 1jhfB1 LEU 158 HG 0.02 -0.13 -0.27 -0.04 1.64 1.22 1jhfB1 LEU 158 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 1jhfB1 LEU 158 HD23 0.05 0.01 -0.28 -0.04 0.89 0.63 1jhfB1 LYS 159 H 0.00 0.46 0.14 -0.55 8.42 8.47 1jhfB1 LYS 159 HA -0.00 0.04 0.65 -0.75 4.32 4.25 1jhfB1 LYS 159 HB2 0.00 0.07 -0.08 -0.04 1.87 1.82 1jhfB1 LYS 159 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.90 1jhfB1 LYS 159 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 1jhfB1 LYS 159 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1jhfB1 LYS 159 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1jhfB1 LYS 159 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1jhfB1 LYS 159 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1jhfB1 LYS 159 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1jhfB1 LYS 160 H -0.01 0.13 0.11 -0.55 8.42 8.10 1jhfB1 LYS 160 HA -0.06 0.28 1.14 -0.75 4.32 4.93 1jhfB1 LYS 160 HB2 -0.07 -0.04 -0.02 -0.04 1.87 1.71 1jhfB1 LYS 160 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 1jhfB1 LYS 160 HG2 -0.05 -0.10 -0.27 -0.04 1.46 1.00 1jhfB1 LYS 160 HG3 -0.10 0.12 -0.13 -0.04 1.46 1.32 1jhfB1 LYS 160 HD2 -0.09 -0.03 -0.08 -0.04 1.69 1.45 1jhfB1 LYS 160 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.53 1jhfB1 LYS 160 HE2 -0.09 0.10 -0.04 -0.04 2.99 2.92 1jhfB1 LYS 160 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1jhfB1 GLN 161 H -0.05 0.77 0.15 -0.55 8.47 8.79 1jhfB1 GLN 161 HA -0.02 0.10 0.75 -0.75 4.36 4.43 1jhfB1 GLN 161 HB2 -0.02 0.01 0.13 -0.04 2.15 2.23 1jhfB1 GLN 161 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1jhfB1 GLN 161 HG2 -0.02 0.07 -0.42 -0.04 2.40 1.99 1jhfB1 GLN 161 HG3 -0.01 -0.01 -0.07 -0.04 2.39 2.25 1jhfB1 GLN 161 HE21 -0.01 -0.04 0.06 -0.04 6.97 6.95 1jhfB1 GLN 161 HE22 -0.01 0.13 0.09 -0.04 7.69 7.87 1jhfB1 GLY 162 H -0.02 0.17 0.06 -0.55 8.43 8.09 1jhfB1 GLY 162 HA2 -0.02 0.07 0.35 -0.51 4.01 3.90 1jhfB1 GLY 162 HA3 -0.02 0.02 0.49 -0.51 4.01 3.99 1jhfB1 ASN 163 H -0.03 0.16 0.25 -0.55 8.53 8.37 1jhfB1 ASN 163 HA -0.05 0.15 0.63 -0.75 4.76 4.73 1jhfB1 ASN 163 HB2 -0.03 0.05 0.12 -0.04 2.88 2.99 1jhfB1 ASN 163 HB3 -0.03 -0.13 0.20 -0.04 2.79 2.79 1jhfB1 ASN 163 HD21 -0.01 0.05 -0.03 -0.04 7.03 7.00 1jhfB1 ASN 163 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.67 1jhfB1 LYS 164 H -0.05 0.42 -0.24 -0.55 8.42 8.00 1jhfB1 LYS 164 HA -0.06 0.18 0.89 -0.75 4.32 4.58 1jhfB1 LYS 164 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 1jhfB1 LYS 164 HB3 -0.04 0.13 0.23 -0.04 1.79 2.07 1jhfB1 LYS 164 HG2 -0.04 -0.00 -0.29 -0.04 1.46 1.09 1jhfB1 LYS 164 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 1jhfB1 LYS 164 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1jhfB1 LYS 164 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1jhfB1 LYS 164 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1jhfB1 LYS 164 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 1jhfB1 VAL 165 H -0.11 0.62 0.29 -0.55 8.24 8.49 1jhfB1 VAL 165 HA -0.13 0.14 1.03 -0.75 4.13 4.41 1jhfB1 VAL 165 HB -0.36 -0.02 0.06 -0.04 2.12 1.75 1jhfB1 VAL 165 HG13 -0.46 -0.01 -0.30 -0.04 0.97 0.16 1jhfB1 VAL 165 HG23 -0.44 -0.01 -0.27 -0.04 0.95 0.19 1jhfB1 GLU 166 H -0.05 0.57 0.23 -0.55 8.60 8.80 1jhfB1 GLU 166 HA -0.01 0.28 1.02 -0.75 4.29 4.83 1jhfB1 GLU 166 HB2 -0.01 0.05 0.18 -0.04 2.09 2.27 1jhfB1 GLU 166 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.92 1jhfB1 GLU 166 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 1jhfB1 GLU 166 HG3 -0.02 -0.04 -0.13 -0.04 2.34 2.11 1jhfB1 LEU 167 H 0.03 0.72 0.25 -0.55 8.37 8.82 1jhfB1 LEU 167 HA 0.04 0.21 0.77 -0.75 4.35 4.62 1jhfB1 LEU 167 HB2 0.07 -0.03 0.11 -0.04 1.64 1.74 1jhfB1 LEU 167 HB3 0.06 -0.02 -0.12 -0.04 1.64 1.53 1jhfB1 LEU 167 HG 0.11 -0.02 -0.43 -0.04 1.64 1.27 1jhfB1 LEU 167 HD13 0.24 -0.01 -0.22 -0.04 0.93 0.91 1jhfB1 LEU 167 HD23 0.17 0.03 -0.25 -0.04 0.89 0.80 1jhfB1 LEU 168 H 0.02 0.72 0.19 -0.55 8.37 8.76 1jhfB1 LEU 168 HA 0.02 0.14 0.79 -0.75 4.35 4.55 1jhfB1 LEU 168 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 1jhfB1 LEU 168 HB3 0.01 0.10 0.04 -0.04 1.64 1.75 1jhfB1 LEU 168 HG 0.01 -0.03 -0.21 -0.04 1.64 1.37 1jhfB1 LEU 168 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 1jhfB1 LEU 168 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.76 1jhfB1 PRO 169 HA -0.06 0.10 0.64 -0.51 4.44 4.61 1jhfB1 PRO 169 HB2 -0.08 0.04 0.15 -0.04 2.28 2.36 1jhfB1 PRO 169 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.99 1jhfB1 PRO 169 HG2 0.05 -0.03 -0.07 -0.04 2.03 1.94 1jhfB1 PRO 169 HG3 0.12 0.17 -0.23 -0.04 2.03 2.05 1jhfB1 PRO 169 HD2 0.03 0.05 0.16 -0.04 3.68 3.88 1jhfB1 PRO 169 HD3 0.05 0.20 0.11 -0.04 3.65 3.97 1jhfB1 GLU 170 H -0.10 0.68 0.23 -0.55 8.60 8.86 1jhfB1 GLU 170 HA -0.01 0.17 0.68 -0.75 4.29 4.37 1jhfB1 GLU 170 HB2 -0.05 -0.06 0.18 -0.04 2.09 2.12 1jhfB1 GLU 170 HB3 -0.03 -0.11 0.09 -0.04 1.99 1.91 1jhfB1 GLU 170 HG2 -0.02 0.06 -0.31 -0.04 2.34 2.03 1jhfB1 GLU 170 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.22 1jhfB1 ASN 171 H 0.01 0.32 -0.24 -0.55 8.53 8.07 1jhfB1 ASN 171 HA 0.03 0.02 0.46 -0.75 4.76 4.52 1jhfB1 ASN 171 HB2 -0.07 0.16 -0.03 -0.04 2.88 2.90 1jhfB1 ASN 171 HB3 0.03 -0.01 0.10 -0.04 2.79 2.86 1jhfB1 ASN 171 HD21 0.20 -0.03 -0.00 -0.04 7.03 7.15 1jhfB1 ASN 171 HD22 0.05 0.38 0.05 -0.04 7.74 8.17 1jhfB1 SER 172 H 0.05 0.17 0.11 -0.55 8.46 8.24 1jhfB1 SER 172 HA 0.06 0.16 0.37 -0.75 4.49 4.31 1jhfB1 SER 172 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 1jhfB1 SER 172 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 1jhfB1 GLU 173 H 0.14 -0.03 -0.42 -0.55 8.60 7.74 1jhfB1 GLU 173 HA 0.02 0.17 0.61 -0.75 4.29 4.34 1jhfB1 GLU 173 HB2 0.12 -0.05 -0.02 -0.04 2.09 2.11 1jhfB1 GLU 173 HB3 -0.07 0.02 0.07 -0.04 1.99 1.97 1jhfB1 GLU 173 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1jhfB1 GLU 173 HG3 0.05 -0.07 -0.03 -0.04 2.34 2.25 1jhfB1 PHE 174 H 0.29 0.42 -0.19 -0.55 8.34 8.31 1jhfB1 PHE 174 HA 0.00 0.13 0.93 -0.75 4.62 4.93 1jhfB1 PHE 174 HB2 0.01 0.06 0.13 -0.04 3.15 3.30 1jhfB1 PHE 174 HB3 0.01 0.14 -0.02 -0.04 3.06 3.15 1jhfB1 PHE 174 HD2 0.01 0.00 -0.06 -0.04 7.28 7.19 1jhfB1 PHE 174 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 1jhfB1 PHE 174 HZ 0.00 -0.12 -0.01 -0.04 7.32 7.15 1jhfB1 LYS 175 H 0.07 0.06 0.16 -0.55 8.42 8.15 1jhfB1 LYS 175 HA 0.05 0.15 0.61 -0.75 4.32 4.38 1jhfB1 LYS 175 HB2 0.04 -0.07 0.10 -0.04 1.87 1.89 1jhfB1 LYS 175 HB3 0.03 0.14 0.07 -0.04 1.79 1.99 1jhfB1 LYS 175 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1jhfB1 LYS 175 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 1jhfB1 LYS 175 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1jhfB1 LYS 175 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1jhfB1 LYS 175 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1jhfB1 LYS 175 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1jhfB1 PRO 176 HA 0.05 0.16 0.65 -0.51 4.44 4.80 1jhfB1 PRO 176 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 1jhfB1 PRO 176 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1jhfB1 PRO 176 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 1jhfB1 PRO 176 HG3 0.02 0.02 0.04 -0.04 2.03 2.08 1jhfB1 PRO 176 HD2 0.03 0.04 0.24 -0.04 3.68 3.96 1jhfB1 PRO 176 HD3 0.04 0.19 0.17 -0.04 3.65 4.02 1jhfB1 ILE 177 H 0.04 0.54 0.27 -0.55 8.25 8.56 1jhfB1 ILE 177 HA 0.04 0.15 0.85 -0.75 4.18 4.47 1jhfB1 ILE 177 HB 0.06 -0.03 0.14 -0.04 1.89 2.02 1jhfB1 ILE 177 HG12 0.06 0.02 -0.08 -0.04 1.49 1.45 1jhfB1 ILE 177 HG13 0.07 0.08 -0.10 -0.04 1.21 1.22 1jhfB1 ILE 177 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1jhfB1 ILE 177 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.82 1jhfB1 VAL 178 H 0.02 0.21 0.15 -0.55 8.24 8.08 1jhfB1 VAL 178 HA -0.00 0.28 1.07 -0.75 4.13 4.72 1jhfB1 VAL 178 HB 0.00 -0.02 0.07 -0.04 2.12 2.14 1jhfB1 VAL 178 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 1jhfB1 VAL 178 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1jhfB1 VAL 179 H -0.04 0.74 0.35 -0.55 8.24 8.74 1jhfB1 VAL 179 HA 0.01 0.17 0.96 -0.75 4.13 4.52 1jhfB1 VAL 179 HB -0.13 -0.02 -0.02 -0.04 2.12 1.90 1jhfB1 VAL 179 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 1jhfB1 VAL 179 HG23 0.11 0.01 -0.31 -0.04 0.95 0.73 1jhfB1 ASP 180 H -0.01 0.20 0.14 -0.55 8.40 8.20 1jhfB1 ASP 180 HA -0.05 0.38 1.09 -0.75 4.63 5.29 1jhfB1 ASP 180 HB2 -0.01 0.05 0.03 -0.04 2.71 2.74 1jhfB1 ASP 180 HB3 -0.01 -0.06 0.21 -0.04 2.70 2.80 1jhfB1 LEU 181 H -0.07 0.50 0.22 -0.55 8.37 8.48 1jhfB1 LEU 181 HA -0.00 0.16 0.38 -0.75 4.35 4.13 1jhfB1 LEU 181 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.62 1jhfB1 LEU 181 HB3 -0.01 0.03 0.08 -0.04 1.64 1.70 1jhfB1 LEU 181 HG -0.13 0.10 0.03 -0.04 1.64 1.59 1jhfB1 LEU 181 HD13 -0.06 -0.00 -0.00 -0.04 0.93 0.82 1jhfB1 LEU 181 HD23 -0.21 -0.00 -0.06 -0.04 0.89 0.57 1jhfB1 ARG 182 H -0.01 0.02 -0.30 -0.55 8.46 7.62 1jhfB1 ARG 182 HA 0.01 0.13 0.48 -0.75 4.34 4.20 1jhfB1 ARG 182 HB2 -0.00 -0.02 -0.01 -0.04 1.90 1.83 1jhfB1 ARG 182 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 1jhfB1 ARG 182 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 1jhfB1 ARG 182 HG3 -0.01 -0.09 0.04 -0.04 1.67 1.56 1jhfB1 ARG 182 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 1jhfB1 ARG 182 HD3 -0.00 0.03 0.01 -0.04 3.22 3.21 1jhfB1 GLN 183 H 0.01 0.33 -0.22 -0.55 8.47 8.05 1jhfB1 GLN 183 HA 0.01 0.23 1.04 -0.75 4.36 4.88 1jhfB1 GLN 183 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 1jhfB1 GLN 183 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 1jhfB1 GLN 183 HG2 0.00 -0.13 -0.11 -0.04 2.40 2.12 1jhfB1 GLN 183 HG3 0.00 -0.00 -0.02 -0.04 2.39 2.33 1jhfB1 GLN 183 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 1jhfB1 GLN 183 HE22 0.00 -0.05 -0.08 -0.04 7.69 7.53 1jhfB1 GLN 184 H 0.03 0.33 0.17 -0.55 8.47 8.45 1jhfB1 GLN 184 HA 0.03 0.21 1.01 -0.75 4.36 4.86 1jhfB1 GLN 184 HB2 0.05 0.04 0.01 -0.04 2.15 2.21 1jhfB1 GLN 184 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 1jhfB1 GLN 184 HG2 0.04 0.02 0.13 -0.04 2.40 2.55 1jhfB1 GLN 184 HG3 0.08 0.02 -0.15 -0.04 2.39 2.31 1jhfB1 GLN 184 HE21 0.02 0.10 0.07 -0.04 6.97 7.11 1jhfB1 GLN 184 HE22 0.02 -0.18 0.13 -0.04 7.69 7.62 1jhfB1 SER 185 H 0.04 0.10 0.14 -0.55 8.46 8.19 1jhfB1 SER 185 HA 0.07 0.13 0.53 -0.75 4.49 4.46 1jhfB1 SER 185 HB2 0.02 -0.12 0.17 -0.04 3.95 3.98 1jhfB1 SER 185 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 1jhfB1 PHE 186 H 0.16 0.26 0.23 -0.55 8.34 8.44 1jhfB1 PHE 186 HA 0.00 0.28 0.96 -0.75 4.62 5.11 1jhfB1 PHE 186 HB2 0.01 0.02 -0.21 -0.04 3.15 2.93 1jhfB1 PHE 186 HB3 0.00 -0.00 0.06 -0.04 3.06 3.08 1jhfB1 PHE 186 HD2 0.01 0.00 -0.25 -0.04 7.28 7.00 1jhfB1 PHE 186 HE2 0.01 -0.01 -0.21 -0.04 7.38 7.13 1jhfB1 PHE 186 HZ 0.01 -0.01 -0.21 -0.04 7.32 7.06 1jhfB1 THR 187 H -0.60 0.47 0.25 -0.55 8.28 7.86 1jhfB1 THR 187 HA -0.08 0.17 0.90 -0.75 4.39 4.62 1jhfB1 THR 187 HB -0.14 -0.06 0.01 -0.04 4.32 4.09 1jhfB1 THR 187 HG23 -0.06 0.02 -0.18 -0.04 1.22 0.97 1jhfB1 ILE 188 H -0.05 0.19 0.16 -0.55 8.25 8.01 1jhfB1 ILE 188 HA -0.14 0.11 0.80 -0.75 4.18 4.20 1jhfB1 ILE 188 HB 0.03 -0.00 0.23 -0.04 1.89 2.11 1jhfB1 ILE 188 HG12 0.22 -0.07 -0.05 -0.04 1.49 1.55 1jhfB1 ILE 188 HG13 0.14 0.05 -0.01 -0.04 1.21 1.35 1jhfB1 ILE 188 HG23 0.02 0.05 -0.12 -0.04 0.93 0.84 1jhfB1 ILE 188 HD13 0.14 0.00 -0.11 -0.04 0.88 0.87 1jhfB1 GLU 189 H -0.05 0.65 0.40 -0.55 8.60 9.05 1jhfB1 GLU 189 HA -0.01 0.11 0.70 -0.75 4.29 4.34 1jhfB1 GLU 189 HB2 0.03 0.02 -0.04 -0.04 2.09 2.06 1jhfB1 GLU 189 HB3 0.07 -0.03 -0.06 -0.04 1.99 1.94 1jhfB1 GLU 189 HG2 -0.08 0.01 -0.20 -0.04 2.34 2.03 1jhfB1 GLU 189 HG3 -0.03 -0.03 -0.21 -0.04 2.34 2.03 1jhfB1 GLY 190 H 0.01 0.21 0.26 -0.55 8.43 8.37 1jhfB1 GLY 190 HA2 0.01 0.09 0.48 -0.51 4.01 4.07 1jhfB1 GLY 190 HA3 0.01 0.06 0.39 -0.51 4.01 3.95 1jhfB1 LEU 191 H 0.00 0.63 0.28 -0.55 8.37 8.74 1jhfB1 LEU 191 HA 0.00 0.14 0.95 -0.75 4.35 4.68 1jhfB1 LEU 191 HB2 0.05 -0.03 -0.04 -0.04 1.64 1.58 1jhfB1 LEU 191 HB3 0.08 -0.00 0.11 -0.04 1.64 1.78 1jhfB1 LEU 191 HG -0.00 0.20 -0.24 -0.04 1.64 1.56 1jhfB1 LEU 191 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 1jhfB1 LEU 191 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1jhfB1 ALA 192 H -0.03 0.60 0.29 -0.55 8.40 8.71 1jhfB1 ALA 192 HA -0.11 0.13 0.67 -0.75 4.34 4.27 1jhfB1 ALA 192 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.33 1jhfB1 VAL 193 H -0.15 0.57 0.35 -0.55 8.24 8.46 1jhfB1 VAL 193 HA -0.01 0.22 0.93 -0.75 4.13 4.51 1jhfB1 VAL 193 HB 0.04 -0.01 -0.04 -0.04 2.12 2.08 1jhfB1 VAL 193 HG13 -0.03 0.04 -0.33 -0.04 0.97 0.61 1jhfB1 VAL 193 HG23 -0.18 0.01 -0.35 -0.04 0.95 0.39 1jhfB1 GLY 194 H -0.14 0.24 0.25 -0.55 8.43 8.24 1jhfB1 GLY 194 HA2 0.07 0.11 0.39 -0.51 4.01 4.08 1jhfB1 GLY 194 HA3 0.06 0.10 0.40 -0.51 4.01 4.06 1jhfB1 VAL 195 H 0.10 0.32 0.21 -0.55 8.24 8.33 1jhfB1 VAL 195 HA -0.08 0.22 0.93 -0.75 4.13 4.45 1jhfB1 VAL 195 HB -0.00 0.01 0.02 -0.04 2.12 2.10 1jhfB1 VAL 195 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1jhfB1 VAL 195 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.64 1jhfB1 ILE 196 H -0.07 0.67 0.31 -0.55 8.25 8.61 1jhfB1 ILE 196 HA 0.00 0.17 0.83 -0.75 4.18 4.42 1jhfB1 ILE 196 HB -0.12 -0.03 0.08 -0.04 1.89 1.78 1jhfB1 ILE 196 HG12 0.08 0.08 -0.06 -0.04 1.49 1.56 1jhfB1 ILE 196 HG13 0.02 -0.08 -0.43 -0.04 1.21 0.68 1jhfB1 ILE 196 HG23 -0.07 -0.00 -0.17 -0.04 0.93 0.65 1jhfB1 ILE 196 HD13 0.01 0.00 -0.15 -0.04 0.88 0.70 1jhfB1 ARG 197 H -0.02 0.28 0.10 -0.55 8.46 8.28 1jhfB1 ARG 197 HA -0.04 0.12 0.92 -0.75 4.34 4.59 1jhfB1 ARG 197 HB2 -0.02 0.01 -0.03 -0.04 1.90 1.82 1jhfB1 ARG 197 HB3 -0.01 0.04 0.12 -0.04 1.80 1.92 1jhfB1 ARG 197 HG2 -0.01 -0.04 -0.21 -0.04 1.67 1.36 1jhfB1 ARG 197 HG3 -0.01 0.00 -0.02 -0.04 1.67 1.60 1jhfB1 ARG 197 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 1jhfB1 ARG 197 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.12 1jhfB1 ASN 198 H -0.03 0.17 0.03 -0.55 8.53 8.16 1jhfB1 ASN 198 HA -0.00 0.19 0.68 -0.75 4.76 4.87 1jhfB1 ASN 198 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 1jhfB1 ASN 198 HB3 -0.01 0.01 -0.21 -0.04 2.79 2.54 1jhfB1 ASN 198 HD21 0.07 -0.01 -0.04 -0.04 7.03 7.00 1jhfB1 ASN 198 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 1jhfB1 GLY 199 H -0.00 0.04 -0.08 -0.55 8.43 7.84 1jhfB1 GLY 199 HA2 0.01 0.10 0.13 -0.51 4.01 3.73 1jhfB1 GLY 199 HA3 0.00 0.05 0.17 -0.51 4.01 3.72