============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 3 0.900 70.949 -23.615 5.031 -99.200 -91.000 PHE 13 1.000 72.808 -16.235 -0.006 -99.200 -91.000 TRP 24 1.040 65.249 -9.680 -12.198 -99.200 -91.000 TRP6 24 1.020 63.209 -10.646 -11.419 -99.200 -91.000 TYR 45 0.840 60.500 -7.755 -2.221 -99.200 -91.000 TRP 60 1.040 69.773 -20.567 -4.448 -99.200 -91.000 TRP6 60 1.020 70.842 -19.934 -2.403 -99.200 -91.000 HIS 72 0.900 74.838 -23.615 -5.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1e41A9 GLY 89 HA2 -0.01 -0.05 0.22 -0.51 4.01 3.66 1e41A9 GLY 89 HA3 -0.01 -0.02 0.19 -0.51 4.01 3.65 1e41A9 SER 90 H -0.03 0.27 0.16 -0.55 8.46 8.31 1e41A9 SER 90 HA 0.03 0.03 0.51 -0.75 4.49 4.30 1e41A9 SER 90 HB2 -0.00 -0.11 0.06 -0.04 3.95 3.86 1e41A9 SER 90 HB3 -0.01 0.16 -0.42 -0.04 3.93 3.62 1e41A9 HIS 91 H 0.07 0.05 0.04 -0.55 8.41 8.03 1e41A9 HIS 91 HA -0.00 0.17 0.67 -0.75 4.63 4.71 1e41A9 HIS 91 HB2 0.00 -0.07 -0.26 -0.04 3.26 2.90 1e41A9 HIS 91 HB3 0.03 -0.05 0.03 -0.04 3.20 3.18 1e41A9 HIS 91 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1e41A9 HIS 91 HE1 -0.11 0.01 0.05 -0.04 7.75 7.65 1e41A9 MET 92 H 0.16 0.06 0.09 -0.55 8.47 8.23 1e41A9 MET 92 HA 0.07 -0.07 0.39 -0.75 4.52 4.15 1e41A9 MET 92 HB2 0.04 -0.09 -0.31 -0.04 2.15 1.75 1e41A9 MET 92 HB3 0.04 0.26 0.19 -0.04 2.03 2.47 1e41A9 MET 92 HG2 0.02 0.02 0.01 -0.04 2.63 2.64 1e41A9 MET 92 HG3 0.04 -0.14 0.13 -0.04 2.56 2.55 1e41A9 MET 92 HE3 0.03 -0.02 0.02 -0.04 2.10 2.09 1e41A9 GLY 93 H 0.04 0.03 0.11 -0.55 8.43 8.07 1e41A9 GLY 93 HA2 0.04 0.32 0.90 -0.51 4.01 4.75 1e41A9 GLY 93 HA3 0.02 -0.04 0.41 -0.51 4.01 3.89 1e41A9 GLU 94 H 0.02 0.13 0.15 -0.55 8.60 8.35 1e41A9 GLU 94 HA -0.00 0.17 0.47 -0.75 4.29 4.18 1e41A9 GLU 94 HB2 0.01 0.01 0.06 -0.04 2.09 2.14 1e41A9 GLU 94 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 1e41A9 GLU 94 HG2 0.09 0.08 -0.03 -0.04 2.34 2.44 1e41A9 GLU 94 HG3 0.05 -0.17 0.02 -0.04 2.34 2.20 1e41A9 GLU 95 H -0.02 0.02 -0.72 -0.55 8.60 7.34 1e41A9 GLU 95 HA -0.04 0.09 0.52 -0.75 4.29 4.10 1e41A9 GLU 95 HB2 -0.03 0.03 0.05 -0.04 2.09 2.11 1e41A9 GLU 95 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 1e41A9 GLU 95 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1e41A9 GLU 95 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 1e41A9 ASP 96 H -0.06 0.20 0.13 -0.55 8.40 8.12 1e41A9 ASP 96 HA -0.07 0.05 0.44 -0.75 4.63 4.30 1e41A9 ASP 96 HB2 -0.04 -0.01 -0.35 -0.04 2.71 2.27 1e41A9 ASP 96 HB3 -0.07 0.20 0.30 -0.04 2.70 3.10 1e41A9 LEU 97 H -0.19 1.20 -0.19 -0.55 8.37 8.65 1e41A9 LEU 97 HA -0.54 -0.04 0.34 -0.75 4.35 3.35 1e41A9 LEU 97 HB2 -0.40 0.09 -0.09 -0.04 1.64 1.20 1e41A9 LEU 97 HB3 -1.80 -0.03 -0.06 -0.04 1.64 -0.28 1e41A9 LEU 97 HG -0.16 0.13 0.11 -0.04 1.64 1.68 1e41A9 LEU 97 HD13 0.03 0.06 -0.03 -0.04 0.93 0.95 1e41A9 LEU 97 HD23 -0.22 -0.02 -0.01 -0.04 0.89 0.60 1e41A9 CYS 98 H -0.21 0.17 -0.73 -0.55 8.50 7.19 1e41A9 CYS 98 HA -0.07 0.06 0.32 -0.75 4.58 4.14 1e41A9 CYS 98 HB2 -0.06 0.18 0.10 -0.04 2.97 3.15 1e41A9 CYS 98 HB3 -0.07 -0.11 0.01 -0.04 2.97 2.76 1e41A9 ALA 99 H -0.13 0.50 -0.36 -0.55 8.40 7.87 1e41A9 ALA 99 HA -0.04 0.09 0.47 -0.75 4.34 4.10 1e41A9 ALA 99 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1e41A9 ALA 100 H -0.16 0.28 -0.09 -0.55 8.40 7.87 1e41A9 ALA 100 HA -0.01 0.06 0.57 -0.75 4.34 4.20 1e41A9 ALA 100 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1e41A9 PHE 101 H -0.04 0.68 -0.13 -0.55 8.34 8.30 1e41A9 PHE 101 HA -0.27 0.10 0.56 -0.75 4.62 4.26 1e41A9 PHE 101 HB2 -0.08 0.02 0.04 -0.04 3.15 3.08 1e41A9 PHE 101 HB3 -0.12 0.00 -0.04 -0.04 3.06 2.86 1e41A9 PHE 101 HD2 -0.16 -0.08 -0.46 -0.04 7.28 6.54 1e41A9 PHE 101 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.19 1e41A9 PHE 101 HZ 0.53 0.10 -0.09 -0.04 7.32 7.82 1e41A9 ASN 102 H 0.04 0.59 -0.05 -0.55 8.53 8.57 1e41A9 ASN 102 HA -0.01 0.05 0.37 -0.75 4.76 4.41 1e41A9 ASN 102 HB2 -0.00 0.07 0.20 -0.04 2.88 3.10 1e41A9 ASN 102 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.81 1e41A9 ASN 102 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1e41A9 ASN 102 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 1e41A9 VAL 103 H -0.01 0.21 -0.63 -0.55 8.24 7.26 1e41A9 VAL 103 HA -0.03 0.05 0.33 -0.75 4.13 3.73 1e41A9 VAL 103 HB -0.03 0.17 0.20 -0.04 2.12 2.42 1e41A9 VAL 103 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 1e41A9 VAL 103 HG23 -0.03 -0.05 -0.02 -0.04 0.95 0.81 1e41A9 ILE 104 H -0.08 0.40 -0.19 -0.55 8.25 7.83 1e41A9 ILE 104 HA -0.11 -0.08 0.32 -0.75 4.18 3.55 1e41A9 ILE 104 HB -0.19 0.16 0.08 -0.04 1.89 1.90 1e41A9 ILE 104 HG12 -0.22 -0.11 0.05 -0.04 1.49 1.18 1e41A9 ILE 104 HG13 -0.15 0.13 0.17 -0.04 1.21 1.32 1e41A9 ILE 104 HG23 -0.28 -0.02 -0.16 -0.04 0.93 0.43 1e41A9 ILE 104 HD13 -0.55 -0.00 -0.02 -0.04 0.88 0.26 1e41A9 CYS 105 H -0.09 0.27 -0.84 -0.55 8.50 7.29 1e41A9 CYS 105 HA -0.11 0.04 0.49 -0.75 4.58 4.24 1e41A9 CYS 105 HB2 -0.07 0.12 -0.01 -0.04 2.97 2.97 1e41A9 CYS 105 HB3 -0.08 -0.13 -0.04 -0.04 2.97 2.68 1e41A9 ASP 106 H -0.05 0.41 -0.06 -0.55 8.40 8.16 1e41A9 ASP 106 HA -0.02 0.07 0.66 -0.75 4.63 4.58 1e41A9 ASP 106 HB2 -0.02 0.01 0.07 -0.04 2.71 2.72 1e41A9 ASP 106 HB3 -0.03 -0.10 0.12 -0.04 2.70 2.65 1e41A9 ASN 107 H -0.03 0.27 -0.14 -0.55 8.53 8.08 1e41A9 ASN 107 HA -0.01 0.15 0.70 -0.75 4.76 4.84 1e41A9 ASN 107 HB2 -0.01 -0.07 0.05 -0.04 2.88 2.81 1e41A9 ASN 107 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 1e41A9 ASN 107 HD21 -0.04 -0.06 -0.13 -0.04 7.03 6.77 1e41A9 ASN 107 HD22 -0.05 -0.04 -0.17 -0.04 7.74 7.43 1e41A9 VAL 108 H -0.00 0.04 0.09 -0.55 8.24 7.82 1e41A9 VAL 108 HA 0.02 0.14 0.45 -0.75 4.13 3.98 1e41A9 VAL 108 HB 0.04 -0.06 0.21 -0.04 2.12 2.28 1e41A9 VAL 108 HG13 0.05 0.02 0.17 -0.04 0.97 1.17 1e41A9 VAL 108 HG23 0.02 0.03 0.14 -0.04 0.95 1.10 1e41A9 GLY 109 H 0.04 0.13 0.18 -0.55 8.43 8.23 1e41A9 GLY 109 HA2 0.04 0.04 0.37 -0.51 4.01 3.94 1e41A9 GLY 109 HA3 0.04 0.25 0.50 -0.51 4.01 4.28 1e41A9 LYS 110 H 0.09 -0.33 -0.54 -0.55 8.42 7.09 1e41A9 LYS 110 HA 0.30 0.17 0.62 -0.75 4.32 4.65 1e41A9 LYS 110 HB2 0.30 0.06 0.07 -0.04 1.87 2.26 1e41A9 LYS 110 HB3 0.12 0.11 -0.32 -0.04 1.79 1.65 1e41A9 LYS 110 HG2 0.15 -0.22 0.09 -0.04 1.46 1.44 1e41A9 LYS 110 HG3 0.29 -0.22 -0.10 -0.04 1.46 1.39 1e41A9 LYS 110 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 1e41A9 LYS 110 HD3 0.06 -0.00 0.01 -0.04 1.68 1.70 1e41A9 LYS 110 HE2 -0.05 0.08 -0.02 -0.04 2.99 2.96 1e41A9 LYS 110 HE3 -0.04 0.07 -0.01 -0.04 2.99 2.97 1e41A9 ASP 111 H 0.10 -0.17 0.05 -0.55 8.40 7.84 1e41A9 ASP 111 HA 0.05 -0.05 0.39 -0.75 4.63 4.26 1e41A9 ASP 111 HB2 -0.06 0.19 0.37 -0.04 2.71 3.17 1e41A9 ASP 111 HB3 -0.01 -0.29 0.15 -0.04 2.70 2.51 1e41A9 TRP 112 H 0.32 -0.04 -0.52 -0.55 7.97 7.18 1e41A9 TRP 112 HA -0.02 0.24 0.63 -0.75 4.62 4.72 1e41A9 TRP 112 HB2 -0.01 -0.06 0.08 -0.04 3.23 3.20 1e41A9 TRP 112 HB3 -0.00 -0.02 0.13 -0.04 3.23 3.30 1e41A9 TRP 112 HD1 -0.01 -0.13 0.07 -0.04 7.22 7.12 1e41A9 TRP 112 HE1 0.01 -0.02 0.03 -0.04 10.20 10.18 1e41A9 TRP 112 HE3 0.00 -0.08 -0.09 -0.04 7.59 7.38 1e41A9 TRP 112 HZ2 0.04 0.09 -0.08 -0.04 7.44 7.44 1e41A9 TRP 112 HZ3 0.01 -0.11 0.10 -0.04 7.13 7.10 1e41A9 TRP 112 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 1e41A9 ARG 113 H 0.34 0.20 0.09 -0.55 8.46 8.53 1e41A9 ARG 113 HA 0.16 0.08 0.35 -0.75 4.34 4.18 1e41A9 ARG 113 HB2 0.10 0.02 0.04 -0.04 1.90 2.02 1e41A9 ARG 113 HB3 0.09 0.08 0.14 -0.04 1.80 2.07 1e41A9 ARG 113 HG2 0.23 -0.02 0.03 -0.04 1.67 1.86 1e41A9 ARG 113 HG3 0.11 0.00 0.08 -0.04 1.67 1.81 1e41A9 ARG 113 HD2 0.06 0.04 0.03 -0.04 3.22 3.31 1e41A9 ARG 113 HD3 0.07 0.01 0.01 -0.04 3.22 3.26 1e41A9 ARG 114 H 0.09 -0.09 -1.19 -0.55 8.46 6.72 1e41A9 ARG 114 HA 0.03 0.24 0.69 -0.75 4.34 4.55 1e41A9 ARG 114 HB2 0.02 -0.14 0.03 -0.04 1.90 1.77 1e41A9 ARG 114 HB3 0.00 0.11 0.04 -0.04 1.80 1.91 1e41A9 ARG 114 HG2 0.04 -0.01 -0.17 -0.04 1.67 1.49 1e41A9 ARG 114 HG3 0.04 -0.10 -0.01 -0.04 1.67 1.56 1e41A9 ARG 114 HD2 0.01 0.04 0.05 -0.04 3.22 3.28 1e41A9 ARG 114 HD3 0.02 0.09 0.02 -0.04 3.22 3.31 1e41A9 LEU 115 H -0.03 0.17 -0.03 -0.55 8.37 7.94 1e41A9 LEU 115 HA -0.06 0.09 0.43 -0.75 4.35 4.05 1e41A9 LEU 115 HB2 -0.14 0.22 0.20 -0.04 1.64 1.89 1e41A9 LEU 115 HB3 -0.20 0.01 0.02 -0.04 1.64 1.43 1e41A9 LEU 115 HG -0.14 -0.03 0.09 -0.04 1.64 1.52 1e41A9 LEU 115 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.73 1e41A9 LEU 115 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.82 1e41A9 ALA 116 H -0.03 0.54 -0.17 -0.55 8.40 8.18 1e41A9 ALA 116 HA -0.05 0.04 0.33 -0.75 4.34 3.90 1e41A9 ALA 116 HB3 0.02 -0.06 -0.03 -0.04 1.41 1.30 1e41A9 ARG 117 H 0.05 0.15 -0.43 -0.55 8.46 7.67 1e41A9 ARG 117 HA 0.06 0.09 0.37 -0.75 4.34 4.10 1e41A9 ARG 117 HB2 0.04 0.37 0.29 -0.04 1.90 2.57 1e41A9 ARG 117 HB3 0.04 -0.00 0.05 -0.04 1.80 1.84 1e41A9 ARG 117 HG2 0.06 -0.05 0.06 -0.04 1.67 1.70 1e41A9 ARG 117 HG3 0.06 0.03 0.18 -0.04 1.67 1.90 1e41A9 ARG 117 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 1e41A9 ARG 117 HD3 0.04 -0.07 0.03 -0.04 3.22 3.19 1e41A9 GLN 118 H 0.03 0.51 -0.07 -0.55 8.47 8.39 1e41A9 GLN 118 HA 0.05 0.02 0.32 -0.75 4.36 4.00 1e41A9 GLN 118 HB2 0.01 -0.03 0.08 -0.04 2.15 2.18 1e41A9 GLN 118 HB3 0.01 0.23 0.21 -0.04 2.02 2.42 1e41A9 GLN 118 HG2 -0.02 -0.03 -0.08 -0.04 2.40 2.23 1e41A9 GLN 118 HG3 0.04 0.06 -0.29 -0.04 2.39 2.15 1e41A9 GLN 118 HE21 0.05 -0.00 -0.05 -0.04 6.97 6.93 1e41A9 GLN 118 HE22 0.13 -0.01 -0.21 -0.04 7.69 7.55 1e41A9 LEU 119 H 0.05 0.54 -0.26 -0.55 8.37 8.16 1e41A9 LEU 119 HA 0.39 -0.03 0.32 -0.75 4.35 4.28 1e41A9 LEU 119 HB2 0.06 0.16 0.10 -0.04 1.64 1.92 1e41A9 LEU 119 HB3 0.40 -0.15 0.02 -0.04 1.64 1.88 1e41A9 LEU 119 HG -0.12 0.06 0.16 -0.04 1.64 1.69 1e41A9 LEU 119 HD13 -0.69 -0.06 -0.09 -0.04 0.93 0.05 1e41A9 LEU 119 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1e41A9 LYS 120 H 0.10 0.32 -1.12 -0.55 8.42 7.16 1e41A9 LYS 120 HA 0.07 0.03 0.30 -0.75 4.32 3.96 1e41A9 LYS 120 HB2 0.09 0.21 0.57 -0.04 1.87 2.69 1e41A9 LYS 120 HB3 0.06 -0.15 0.19 -0.04 1.79 1.84 1e41A9 LYS 120 HG2 0.09 0.06 -0.11 -0.04 1.46 1.46 1e41A9 LYS 120 HG3 0.15 0.05 -0.64 -0.04 1.46 0.98 1e41A9 LYS 120 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.64 1e41A9 LYS 120 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1e41A9 LYS 120 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1e41A9 LYS 120 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1e41A9 VAL 121 H 0.07 0.73 0.20 -0.55 8.24 8.69 1e41A9 VAL 121 HA 0.06 0.12 0.85 -0.75 4.13 4.40 1e41A9 VAL 121 HB 0.04 0.06 0.07 -0.04 2.12 2.25 1e41A9 VAL 121 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.74 1e41A9 VAL 121 HG23 0.06 0.00 -0.20 -0.04 0.95 0.77 1e41A9 SER 122 H 0.05 0.19 0.12 -0.55 8.46 8.28 1e41A9 SER 122 HA 0.05 0.17 0.47 -0.75 4.49 4.42 1e41A9 SER 122 HB2 0.04 -0.08 0.09 -0.04 3.95 3.96 1e41A9 SER 122 HB3 0.03 0.18 0.09 -0.04 3.93 4.19 1e41A9 ASP 123 H 0.05 0.27 0.17 -0.55 8.40 8.34 1e41A9 ASP 123 HA 0.09 0.05 0.36 -0.75 4.63 4.38 1e41A9 ASP 123 HB2 0.04 0.02 0.14 -0.04 2.71 2.87 1e41A9 ASP 123 HB3 0.04 0.06 0.01 -0.04 2.70 2.76 1e41A9 THR 124 H 0.04 0.03 -0.57 -0.55 8.28 7.24 1e41A9 THR 124 HA 0.03 0.12 0.34 -0.75 4.39 4.13 1e41A9 THR 124 HB 0.03 0.05 -0.08 -0.04 4.32 4.28 1e41A9 THR 124 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 1e41A9 LYS 125 H 0.06 0.45 -0.41 -0.55 8.42 7.97 1e41A9 LYS 125 HA 0.06 0.18 0.74 -0.75 4.32 4.55 1e41A9 LYS 125 HB2 0.06 0.09 0.13 -0.04 1.87 2.11 1e41A9 LYS 125 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 1e41A9 LYS 125 HG2 0.04 -0.06 -0.21 -0.04 1.46 1.18 1e41A9 LYS 125 HG3 0.04 0.03 0.00 -0.04 1.46 1.49 1e41A9 LYS 125 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.65 1e41A9 LYS 125 HD3 0.03 0.04 -0.05 -0.04 1.68 1.66 1e41A9 LYS 125 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1e41A9 LYS 125 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1e41A9 ILE 126 H 0.13 0.52 0.01 -0.55 8.25 8.36 1e41A9 ILE 126 HA 0.36 0.03 0.25 -0.75 4.18 4.07 1e41A9 ILE 126 HB 0.19 -0.03 0.05 -0.04 1.89 2.06 1e41A9 ILE 126 HG12 0.42 -0.07 -0.13 -0.04 1.49 1.67 1e41A9 ILE 126 HG13 0.15 -0.00 -0.10 -0.04 1.21 1.22 1e41A9 ILE 126 HG23 0.41 -0.01 -0.20 -0.04 0.93 1.09 1e41A9 ILE 126 HD13 0.13 0.01 -0.35 -0.04 0.88 0.63 1e41A9 ASP 127 H 0.13 0.38 -0.57 -0.55 8.40 7.79 1e41A9 ASP 127 HA 0.05 0.04 0.42 -0.75 4.63 4.39 1e41A9 ASP 127 HB2 0.04 0.09 0.07 -0.04 2.71 2.87 1e41A9 ASP 127 HB3 0.04 0.06 -0.05 -0.04 2.70 2.72 1e41A9 SER 128 H 0.09 0.13 -0.41 -0.55 8.46 7.74 1e41A9 SER 128 HA 0.04 0.05 0.42 -0.75 4.49 4.24 1e41A9 SER 128 HB2 0.05 0.25 0.30 -0.04 3.95 4.51 1e41A9 SER 128 HB3 0.06 -0.04 0.17 -0.04 3.93 4.08 1e41A9 ILE 129 H 0.13 0.72 -0.02 -0.55 8.25 8.53 1e41A9 ILE 129 HA 0.10 0.03 0.30 -0.75 4.18 3.85 1e41A9 ILE 129 HB 0.18 0.10 0.02 -0.04 1.89 2.16 1e41A9 ILE 129 HG12 0.03 0.16 0.01 -0.04 1.49 1.65 1e41A9 ILE 129 HG13 0.08 -0.03 -0.02 -0.04 1.21 1.20 1e41A9 ILE 129 HG23 0.12 0.01 -0.23 -0.04 0.93 0.78 1e41A9 ILE 129 HD13 0.01 -0.02 -0.19 -0.04 0.88 0.64 1e41A9 GLU 130 H 0.38 0.37 -0.49 -0.55 8.60 8.32 1e41A9 GLU 130 HA 0.36 -0.00 0.19 -0.75 4.29 4.08 1e41A9 GLU 130 HB2 0.10 0.13 0.13 -0.04 2.09 2.40 1e41A9 GLU 130 HB3 -0.01 -0.01 -0.08 -0.04 1.99 1.85 1e41A9 GLU 130 HG2 -0.11 -0.06 -0.00 -0.04 2.34 2.13 1e41A9 GLU 130 HG3 -0.60 0.08 0.02 -0.04 2.34 1.79 1e41A9 ASP 131 H 0.06 0.40 -0.43 -0.55 8.40 7.89 1e41A9 ASP 131 HA -0.01 -0.01 0.41 -0.75 4.63 4.27 1e41A9 ASP 131 HB2 -0.00 -0.05 0.11 -0.04 2.71 2.72 1e41A9 ASP 131 HB3 -0.01 0.23 0.20 -0.04 2.70 3.09 1e41A9 ARG 132 H -0.07 0.39 -0.22 -0.55 8.46 8.01 1e41A9 ARG 132 HA -0.30 0.04 0.56 -0.75 4.34 3.89 1e41A9 ARG 132 HB2 -0.27 0.06 0.13 -0.04 1.90 1.78 1e41A9 ARG 132 HB3 -1.18 -0.05 -0.02 -0.04 1.80 0.51 1e41A9 ARG 132 HG2 -0.22 -0.05 -0.01 -0.04 1.67 1.35 1e41A9 ARG 132 HG3 -0.21 0.01 -0.02 -0.04 1.67 1.41 1e41A9 ARG 132 HD2 -0.07 0.01 -0.10 -0.04 3.22 3.02 1e41A9 ARG 132 HD3 -0.06 -0.02 -0.20 -0.04 3.22 2.90 1e41A9 TYR 133 H -0.00 0.54 -0.26 -0.55 8.29 8.02 1e41A9 TYR 133 HA 0.05 0.14 0.77 -0.75 4.56 4.76 1e41A9 TYR 133 HB2 0.08 0.00 -0.10 -0.04 3.06 3.00 1e41A9 TYR 133 HB3 0.05 -0.18 0.02 -0.04 2.98 2.83 1e41A9 TYR 133 HD2 0.02 -0.03 -0.04 -0.04 7.15 7.06 1e41A9 TYR 133 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1e41A9 PRO 134 HA 0.10 0.09 0.42 -0.51 4.44 4.54 1e41A9 PRO 134 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 1e41A9 PRO 134 HB3 0.03 0.10 0.11 -0.04 2.02 2.21 1e41A9 PRO 134 HG2 0.04 -0.05 -0.07 -0.04 2.03 1.92 1e41A9 PRO 134 HG3 0.01 0.07 0.01 -0.04 2.03 2.09 1e41A9 PRO 134 HD2 0.07 0.07 -0.06 -0.04 3.68 3.71 1e41A9 PRO 134 HD3 0.00 0.29 -0.46 -0.04 3.65 3.44 1e41A9 ARG 135 H 0.15 -0.00 -0.82 -0.55 8.46 7.23 1e41A9 ARG 135 HA 0.06 0.16 0.66 -0.75 4.34 4.47 1e41A9 ARG 135 HB2 0.10 -0.08 0.12 -0.04 1.90 2.00 1e41A9 ARG 135 HB3 0.06 0.00 0.01 -0.04 1.80 1.83 1e41A9 ARG 135 HG2 0.07 -0.01 -0.16 -0.04 1.67 1.53 1e41A9 ARG 135 HG3 0.07 0.02 -0.01 -0.04 1.67 1.70 1e41A9 ARG 135 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1e41A9 ARG 135 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1e41A9 ASN 136 H 0.10 0.10 0.10 -0.55 8.53 8.28 1e41A9 ASN 136 HA 0.10 0.29 0.96 -0.75 4.76 5.36 1e41A9 ASN 136 HB2 0.04 -0.00 0.08 -0.04 2.88 2.95 1e41A9 ASN 136 HB3 0.04 0.12 -0.10 -0.04 2.79 2.81 1e41A9 ASN 136 HD21 0.02 0.08 -0.03 -0.04 7.03 7.06 1e41A9 ASN 136 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1e41A9 LEU 137 H 0.15 0.33 0.18 -0.55 8.37 8.49 1e41A9 LEU 137 HA 0.19 0.01 0.42 -0.75 4.35 4.22 1e41A9 LEU 137 HB2 -0.07 0.15 0.05 -0.04 1.64 1.73 1e41A9 LEU 137 HB3 0.34 0.01 0.20 -0.04 1.64 2.15 1e41A9 LEU 137 HG 0.05 -0.33 0.09 -0.04 1.64 1.41 1e41A9 LEU 137 HD13 -0.04 0.03 -0.18 -0.04 0.93 0.69 1e41A9 LEU 137 HD23 0.10 -0.01 -0.33 -0.04 0.89 0.60 1e41A9 THR 138 H 0.01 0.05 -0.55 -0.55 8.28 7.24 1e41A9 THR 138 HA -0.09 0.07 0.31 -0.75 4.39 3.93 1e41A9 THR 138 HB -0.05 0.02 -0.09 -0.04 4.32 4.16 1e41A9 THR 138 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.13 1e41A9 GLU 139 H -0.05 0.46 -0.30 -0.55 8.60 8.16 1e41A9 GLU 139 HA -0.32 0.14 0.66 -0.75 4.29 4.02 1e41A9 GLU 139 HB2 -0.06 0.06 0.15 -0.04 2.09 2.19 1e41A9 GLU 139 HB3 -0.78 0.05 0.01 -0.04 1.99 1.23 1e41A9 GLU 139 HG2 -0.23 0.05 -0.10 -0.04 2.34 2.02 1e41A9 GLU 139 HG3 -0.09 -0.09 -0.08 -0.04 2.34 2.04 1e41A9 ARG 140 H -0.02 0.23 -0.04 -0.55 8.46 8.08 1e41A9 ARG 140 HA 0.17 0.12 0.38 -0.75 4.34 4.27 1e41A9 ARG 140 HB2 -0.14 -0.16 0.20 -0.04 1.90 1.77 1e41A9 ARG 140 HB3 -0.10 -0.03 -0.09 -0.04 1.80 1.54 1e41A9 ARG 140 HG2 0.54 0.00 -0.18 -0.04 1.67 1.99 1e41A9 ARG 140 HG3 0.32 -0.09 0.02 -0.04 1.67 1.89 1e41A9 ARG 140 HD2 0.30 -0.03 -0.47 -0.04 3.22 2.98 1e41A9 ARG 140 HD3 0.61 -0.21 -0.24 -0.04 3.22 3.34 1e41A9 VAL 141 H -0.55 0.28 0.12 -0.55 8.24 7.55 1e41A9 VAL 141 HA -0.56 -0.02 0.34 -0.75 4.13 3.15 1e41A9 VAL 141 HB -0.36 0.07 0.07 -0.04 2.12 1.85 1e41A9 VAL 141 HG13 -0.34 0.03 -0.08 -0.04 0.97 0.54 1e41A9 VAL 141 HG23 -0.98 -0.01 0.10 -0.04 0.95 0.02 1e41A9 ARG 142 H -0.25 0.32 -0.29 -0.55 8.46 7.68 1e41A9 ARG 142 HA -0.27 -0.04 0.26 -0.75 4.34 3.53 1e41A9 ARG 142 HB2 -0.17 0.04 0.11 -0.04 1.90 1.84 1e41A9 ARG 142 HB3 -0.19 0.09 -0.00 -0.04 1.80 1.65 1e41A9 ARG 142 HG2 -0.13 -0.03 -0.14 -0.04 1.67 1.33 1e41A9 ARG 142 HG3 -0.16 -0.11 0.00 -0.04 1.67 1.37 1e41A9 ARG 142 HD2 -0.04 -0.10 -0.07 -0.04 3.22 2.97 1e41A9 ARG 142 HD3 -0.09 0.08 0.02 -0.04 3.22 3.19 1e41A9 GLU 143 H -0.18 0.28 -0.84 -0.55 8.60 7.31 1e41A9 GLU 143 HA -0.06 -0.04 0.33 -0.75 4.29 3.76 1e41A9 GLU 143 HB2 0.07 -0.02 0.13 -0.04 2.09 2.23 1e41A9 GLU 143 HB3 0.01 0.35 0.26 -0.04 1.99 2.57 1e41A9 GLU 143 HG2 0.18 -0.06 -0.01 -0.04 2.34 2.41 1e41A9 GLU 143 HG3 0.03 -0.03 -0.36 -0.04 2.34 1.94 1e41A9 SER 144 H -0.14 0.54 -0.18 -0.55 8.46 8.12 1e41A9 SER 144 HA 0.00 -0.04 0.38 -0.75 4.49 4.08 1e41A9 SER 144 HB2 -0.16 0.22 0.16 -0.04 3.95 4.13 1e41A9 SER 144 HB3 0.02 -0.08 -0.02 -0.04 3.93 3.80 1e41A9 LEU 145 H -0.19 0.37 -0.19 -0.55 8.37 7.81 1e41A9 LEU 145 HA 0.25 -0.08 0.24 -0.75 4.35 4.01 1e41A9 LEU 145 HB2 -0.30 0.40 0.12 -0.04 1.64 1.82 1e41A9 LEU 145 HB3 -0.73 -0.07 -0.04 -0.04 1.64 0.76 1e41A9 LEU 145 HG -0.47 0.04 0.01 -0.04 1.64 1.18 1e41A9 LEU 145 HD13 -0.60 -0.04 0.01 -0.04 0.93 0.27 1e41A9 LEU 145 HD23 -1.44 -0.02 -0.05 -0.04 0.89 -0.65 1e41A9 ARG 146 H -0.03 0.37 -0.45 -0.55 8.46 7.80 1e41A9 ARG 146 HA 0.02 -0.05 0.36 -0.75 4.34 3.91 1e41A9 ARG 146 HB2 0.01 -0.08 0.09 -0.04 1.90 1.87 1e41A9 ARG 146 HB3 -0.00 0.04 0.14 -0.04 1.80 1.94 1e41A9 ARG 146 HG2 0.02 0.19 0.12 -0.04 1.67 1.96 1e41A9 ARG 146 HG3 0.01 -0.05 -0.34 -0.04 1.67 1.25 1e41A9 ARG 146 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 1e41A9 ARG 146 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 1e41A9 ILE 147 H 0.04 0.68 0.06 -0.55 8.25 8.48 1e41A9 ILE 147 HA -0.02 0.07 0.67 -0.75 4.18 4.15 1e41A9 ILE 147 HB 0.04 -0.02 0.24 -0.04 1.89 2.11 1e41A9 ILE 147 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 1e41A9 ILE 147 HG13 0.01 0.01 -0.16 -0.04 1.21 1.03 1e41A9 ILE 147 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.75 1e41A9 ILE 147 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.82 1e41A9 TRP 148 H 0.20 0.46 -0.14 -0.55 7.97 7.94 1e41A9 TRP 148 HA -0.05 0.10 0.21 -0.75 4.62 4.12 1e41A9 TRP 148 HB2 -0.09 -0.01 -0.11 -0.04 3.23 2.98 1e41A9 TRP 148 HB3 -0.16 -0.04 -0.41 -0.04 3.23 2.59 1e41A9 TRP 148 HD1 0.00 0.14 0.03 -0.04 7.22 7.34 1e41A9 TRP 148 HE1 0.10 0.01 -0.12 -0.04 10.20 10.14 1e41A9 TRP 148 HE3 -0.32 0.19 0.17 -0.04 7.59 7.58 1e41A9 TRP 148 HZ2 0.05 -0.06 -0.18 -0.04 7.44 7.22 1e41A9 TRP 148 HZ3 -0.36 -0.01 -0.09 -0.04 7.13 6.64 1e41A9 TRP 148 HH2 0.46 0.02 -0.15 -0.04 7.19 7.48 1e41A9 LYS 149 H -0.27 0.45 -0.42 -0.55 8.42 7.62 1e41A9 LYS 149 HA -1.80 -0.06 0.24 -0.75 4.32 1.94 1e41A9 LYS 149 HB2 -1.77 -0.06 0.01 -0.04 1.87 -0.00 1e41A9 LYS 149 HB3 -0.47 0.24 -0.02 -0.04 1.79 1.49 1e41A9 LYS 149 HG2 -0.36 0.03 -0.29 -0.04 1.46 0.80 1e41A9 LYS 149 HG3 -0.62 -0.07 -0.07 -0.04 1.46 0.66 1e41A9 LYS 149 HD2 -1.23 0.01 -0.05 -0.04 1.69 0.38 1e41A9 LYS 149 HD3 -0.60 0.02 -0.02 -0.04 1.68 1.03 1e41A9 LYS 149 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 1e41A9 LYS 149 HE3 -0.19 0.08 -0.07 -0.04 2.99 2.78 1e41A9 ASN 150 H -0.25 0.53 -0.35 -0.55 8.53 7.92 1e41A9 ASN 150 HA -0.13 -0.03 0.34 -0.75 4.76 4.18 1e41A9 ASN 150 HB2 -0.09 0.07 0.27 -0.04 2.88 3.09 1e41A9 ASN 150 HB3 -0.08 -0.02 0.03 -0.04 2.79 2.67 1e41A9 ASN 150 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 1e41A9 ASN 150 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.66 1e41A9 THR 151 H -0.27 0.41 -0.59 -0.55 8.28 7.27 1e41A9 THR 151 HA -0.09 0.09 0.75 -0.75 4.39 4.39 1e41A9 THR 151 HB -0.13 0.26 0.22 -0.04 4.32 4.63 1e41A9 THR 151 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.05 1e41A9 GLU 152 H -0.41 0.37 0.10 -0.55 8.60 8.11 1e41A9 GLU 152 HA -0.16 0.06 0.50 -0.75 4.29 3.94 1e41A9 GLU 152 HB2 -0.58 0.10 0.00 -0.04 2.09 1.58 1e41A9 GLU 152 HB3 -0.48 -0.06 -0.32 -0.04 1.99 1.09 1e41A9 GLU 152 HG2 -0.05 -0.02 -0.04 -0.04 2.34 2.18 1e41A9 GLU 152 HG3 -0.04 0.01 -0.09 -0.04 2.34 2.17 1e41A9 LYS 153 H -0.25 0.31 -0.83 -0.55 8.42 7.10 1e41A9 LYS 153 HA -0.18 0.00 0.29 -0.75 4.32 3.68 1e41A9 LYS 153 HB2 -0.02 -0.04 -0.05 -0.04 1.87 1.73 1e41A9 LYS 153 HB3 -0.08 0.07 0.02 -0.04 1.79 1.76 1e41A9 LYS 153 HG2 -0.11 0.30 -0.14 -0.04 1.46 1.47 1e41A9 LYS 153 HG3 -0.10 -0.31 -0.10 -0.04 1.46 0.91 1e41A9 LYS 153 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1e41A9 LYS 153 HD3 -0.05 0.05 0.04 -0.04 1.68 1.68 1e41A9 LYS 153 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.92 1e41A9 LYS 153 HE3 -0.05 0.13 0.07 -0.04 2.99 3.09 1e41A9 GLU 154 H -0.07 0.12 -0.29 -0.55 8.60 7.81 1e41A9 GLU 154 HA -0.01 0.12 0.59 -0.75 4.29 4.24 1e41A9 GLU 154 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1e41A9 GLU 154 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 1e41A9 GLU 154 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1e41A9 GLU 154 HG3 -0.04 -0.15 0.02 -0.04 2.34 2.13 1e41A9 ASN 155 H -0.10 0.13 -0.17 -0.55 8.53 7.84 1e41A9 ASN 155 HA 0.00 0.10 0.75 -0.75 4.76 4.86 1e41A9 ASN 155 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.88 1e41A9 ASN 155 HB3 -0.03 0.00 0.15 -0.04 2.79 2.87 1e41A9 ASN 155 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.01 1e41A9 ASN 155 HD22 0.02 0.01 -0.13 -0.04 7.74 7.59 1e41A9 ALA 156 H -0.13 0.32 -0.73 -0.55 8.40 7.32 1e41A9 ALA 156 HA -0.31 0.07 0.65 -0.75 4.34 4.00 1e41A9 ALA 156 HB3 -0.57 -0.01 -0.15 -0.04 1.41 0.65 1e41A9 THR 157 H 0.12 0.26 -0.32 -0.55 8.28 7.80 1e41A9 THR 157 HA 0.13 0.27 0.81 -0.75 4.39 4.85 1e41A9 THR 157 HB 0.09 -0.13 0.06 -0.04 4.32 4.29 1e41A9 THR 157 HG23 0.07 0.10 -0.12 -0.04 1.22 1.23 1e41A9 VAL 158 H 0.06 0.25 0.10 -0.55 8.24 8.10 1e41A9 VAL 158 HA 0.05 0.05 0.35 -0.75 4.13 3.82 1e41A9 VAL 158 HB 0.01 0.01 0.09 -0.04 2.12 2.19 1e41A9 VAL 158 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.81 1e41A9 VAL 158 HG23 -0.08 0.02 -0.14 -0.04 0.95 0.70 1e41A9 ALA 159 H 0.07 0.13 -0.20 -0.55 8.40 7.85 1e41A9 ALA 159 HA 0.04 0.05 0.35 -0.75 4.34 4.03 1e41A9 ALA 159 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 1e41A9 HIS 160 H 0.21 0.05 -0.41 -0.55 8.41 7.71 1e41A9 HIS 160 HA 0.07 0.04 0.35 -0.75 4.63 4.33 1e41A9 HIS 160 HB2 0.10 0.03 0.12 -0.04 3.26 3.47 1e41A9 HIS 160 HB3 0.15 -0.01 0.18 -0.04 3.20 3.47 1e41A9 HIS 160 HD2 0.10 -0.09 0.10 -0.04 6.97 7.03 1e41A9 HIS 160 HE1 0.47 -0.03 -0.11 -0.04 7.75 8.04 1e41A9 LEU 161 H 0.22 0.41 -0.33 -0.55 8.37 8.13 1e41A9 LEU 161 HA -0.07 0.07 0.42 -0.75 4.35 4.01 1e41A9 LEU 161 HB2 0.11 0.14 0.22 -0.04 1.64 2.06 1e41A9 LEU 161 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 1e41A9 LEU 161 HG 0.09 0.00 -0.02 -0.04 1.64 1.67 1e41A9 LEU 161 HD13 0.42 0.05 -0.17 -0.04 0.93 1.19 1e41A9 LEU 161 HD23 -0.12 -0.08 0.01 -0.04 0.89 0.66 1e41A9 VAL 162 H 0.01 0.52 0.01 -0.55 8.24 8.23 1e41A9 VAL 162 HA -0.03 -0.06 0.34 -0.75 4.13 3.63 1e41A9 VAL 162 HB -0.00 0.12 0.09 -0.04 2.12 2.28 1e41A9 VAL 162 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1e41A9 VAL 162 HG23 -0.00 -0.07 -0.24 -0.04 0.95 0.59 1e41A9 GLY 163 H -0.04 0.52 -0.44 -0.55 8.43 7.92 1e41A9 GLY 163 HA2 -0.05 0.09 0.28 -0.51 4.01 3.82 1e41A9 GLY 163 HA3 -0.03 -0.02 0.41 -0.51 4.01 3.86 1e41A9 ALA 164 H -0.19 0.46 -0.10 -0.55 8.40 8.02 1e41A9 ALA 164 HA -0.13 0.00 0.41 -0.75 4.34 3.86 1e41A9 ALA 164 HB3 -0.24 0.01 0.12 -0.04 1.41 1.26 1e41A9 LEU 165 H -0.07 0.67 -0.36 -0.55 8.37 8.07 1e41A9 LEU 165 HA -0.04 -0.03 0.37 -0.75 4.35 3.90 1e41A9 LEU 165 HB2 -0.03 0.27 0.16 -0.04 1.64 2.00 1e41A9 LEU 165 HB3 -0.03 -0.16 0.04 -0.04 1.64 1.46 1e41A9 LEU 165 HG -0.04 0.09 -0.11 -0.04 1.64 1.54 1e41A9 LEU 165 HD13 -0.03 -0.06 -0.26 -0.04 0.93 0.53 1e41A9 LEU 165 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.65 1e41A9 ARG 166 H -0.04 0.46 -0.22 -0.55 8.46 8.10 1e41A9 ARG 166 HA -0.01 -0.08 0.30 -0.75 4.34 3.79 1e41A9 ARG 166 HB2 -0.02 0.18 0.12 -0.04 1.90 2.15 1e41A9 ARG 166 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.75 1e41A9 ARG 166 HG2 -0.02 -0.11 0.04 -0.04 1.67 1.53 1e41A9 ARG 166 HG3 -0.03 0.19 0.30 -0.04 1.67 2.10 1e41A9 ARG 166 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1e41A9 ARG 166 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1e41A9 SER 167 H -0.03 0.38 -0.35 -0.55 8.46 7.92 1e41A9 SER 167 HA -0.00 0.06 0.48 -0.75 4.49 4.27 1e41A9 SER 167 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 1e41A9 SER 167 HB3 -0.02 0.17 0.14 -0.04 3.93 4.18 1e41A9 CYS 168 H -0.01 0.33 -0.31 -0.55 8.50 7.96 1e41A9 CYS 168 HA 0.00 0.12 0.54 -0.75 4.58 4.50 1e41A9 CYS 168 HB2 -0.02 0.17 0.15 -0.04 2.97 3.24 1e41A9 CYS 168 HB3 -0.01 -0.14 0.11 -0.04 2.97 2.89 1e41A9 GLN 169 H -0.00 0.34 -0.87 -0.55 8.47 7.38 1e41A9 GLN 169 HA -0.00 0.05 0.28 -0.75 4.36 3.94 1e41A9 GLN 169 HB2 0.00 0.18 -0.32 -0.04 2.15 1.98 1e41A9 GLN 169 HB3 0.00 -0.08 0.20 -0.04 2.02 2.10 1e41A9 GLN 169 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 1e41A9 GLN 169 HG3 0.00 0.12 -0.02 -0.04 2.39 2.45 1e41A9 GLN 169 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1e41A9 GLN 169 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1e41A9 MET 170 H -0.01 0.39 -0.64 -0.55 8.47 7.67 1e41A9 MET 170 HA -0.00 0.19 0.83 -0.75 4.52 4.78 1e41A9 MET 170 HB2 -0.01 -0.16 0.16 -0.04 2.15 2.10 1e41A9 MET 170 HB3 -0.00 0.16 -0.03 -0.04 2.03 2.11 1e41A9 MET 170 HG2 -0.02 0.10 0.02 -0.04 2.63 2.69 1e41A9 MET 170 HG3 -0.02 -0.00 0.00 -0.04 2.56 2.50 1e41A9 MET 170 HE3 -0.02 0.00 0.03 -0.04 2.10 2.07 1e41A9 ASN 171 H -0.01 0.34 -0.39 -0.55 8.53 7.93 1e41A9 ASN 171 HA -0.01 0.06 0.21 -0.75 4.76 4.27 1e41A9 ASN 171 HB2 -0.00 0.03 0.05 -0.04 2.88 2.92 1e41A9 ASN 171 HB3 -0.01 0.05 -0.10 -0.04 2.79 2.69 1e41A9 ASN 171 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.86 1e41A9 ASN 171 HD22 -0.00 0.08 -0.00 -0.04 7.74 7.78 1e41A9 LEU 172 H -0.01 0.13 -0.31 -0.55 8.37 7.63 1e41A9 LEU 172 HA -0.01 0.09 0.31 -0.75 4.35 3.99 1e41A9 LEU 172 HB2 -0.00 -0.06 0.06 -0.04 1.64 1.59 1e41A9 LEU 172 HB3 -0.00 0.07 -0.04 -0.04 1.64 1.63 1e41A9 LEU 172 HG -0.00 0.04 0.03 -0.04 1.64 1.67 1e41A9 LEU 172 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1e41A9 LEU 172 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 1e41A9 VAL 173 H -0.01 0.15 -0.28 -0.55 8.24 7.54 1e41A9 VAL 173 HA -0.02 0.07 0.40 -0.75 4.13 3.83 1e41A9 VAL 173 HB -0.02 0.05 0.17 -0.04 2.12 2.28 1e41A9 VAL 173 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 1e41A9 VAL 173 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 1e41A9 ALA 174 H -0.02 0.50 -0.01 -0.55 8.40 8.32 1e41A9 ALA 174 HA -0.02 -0.06 0.35 -0.75 4.34 3.85 1e41A9 ALA 174 HB3 -0.02 0.08 -0.01 -0.04 1.41 1.42 1e41A9 ASP 175 H -0.01 0.56 -0.89 -0.55 8.40 7.51 1e41A9 ASP 175 HA -0.01 -0.04 0.39 -0.75 4.63 4.21 1e41A9 ASP 175 HB2 -0.01 0.17 0.15 -0.04 2.71 2.98 1e41A9 ASP 175 HB3 -0.01 0.10 0.19 -0.04 2.70 2.94 1e41A9 LEU 176 H -0.01 0.53 0.16 -0.55 8.37 8.49 1e41A9 LEU 176 HA -0.01 0.04 0.49 -0.75 4.35 4.12 1e41A9 LEU 176 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 1e41A9 LEU 176 HB3 -0.01 0.07 0.20 -0.04 1.64 1.86 1e41A9 LEU 176 HG -0.02 0.00 -0.28 -0.04 1.64 1.31 1e41A9 LEU 176 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1e41A9 LEU 176 HD23 -0.02 0.01 0.16 -0.04 0.89 1.00 1e41A9 VAL 177 H -0.02 0.50 -0.25 -0.55 8.24 7.92 1e41A9 VAL 177 HA -0.02 0.07 0.58 -0.75 4.13 4.01 1e41A9 VAL 177 HB -0.02 0.00 0.01 -0.04 2.12 2.08 1e41A9 VAL 177 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 1e41A9 VAL 177 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.76 1e41A9 GLN 178 H -0.01 0.72 -0.12 -0.55 8.47 8.51 1e41A9 GLN 178 HA -0.01 -0.07 0.38 -0.75 4.36 3.91 1e41A9 GLN 178 HB2 -0.01 0.24 0.34 -0.04 2.15 2.68 1e41A9 GLN 178 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.99 1e41A9 GLN 178 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 1e41A9 GLN 178 HG3 -0.01 -0.09 0.05 -0.04 2.39 2.31 1e41A9 GLN 178 HE21 -0.01 -0.04 -0.10 -0.04 6.97 6.78 1e41A9 GLN 178 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 1e41A9 GLU 179 H -0.01 0.41 -0.54 -0.55 8.60 7.91 1e41A9 GLU 179 HA -0.01 0.01 0.37 -0.75 4.29 3.91 1e41A9 GLU 179 HB2 -0.01 0.22 0.18 -0.04 2.09 2.44 1e41A9 GLU 179 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1e41A9 GLU 179 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1e41A9 GLU 179 HG3 -0.01 0.04 0.04 -0.04 2.34 2.38 1e41A9 VAL 180 H -0.01 0.23 -0.39 -0.55 8.24 7.52 1e41A9 VAL 180 HA -0.02 -0.05 0.39 -0.75 4.13 3.70 1e41A9 VAL 180 HB -0.02 -0.02 0.38 -0.04 2.12 2.43 1e41A9 VAL 180 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 1e41A9 VAL 180 HG23 -0.03 -0.04 0.03 -0.04 0.95 0.87 1e41A9 GLN 181 H -0.00 0.49 -0.17 -0.55 8.47 8.24 1e41A9 GLN 181 HA 0.00 -0.04 0.39 -0.75 4.36 3.96 1e41A9 GLN 181 HB2 0.01 -0.10 0.09 -0.04 2.15 2.11 1e41A9 GLN 181 HB3 0.00 0.23 0.14 -0.04 2.02 2.35 1e41A9 GLN 181 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.35 1e41A9 GLN 181 HG3 0.00 0.05 -0.19 -0.04 2.39 2.21 1e41A9 GLN 181 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 1e41A9 GLN 181 HE22 0.00 0.03 0.22 -0.04 7.69 7.90 1e41A9 GLN 182 H -0.00 0.39 -0.28 -0.55 8.47 8.03 1e41A9 GLN 182 HA -0.00 0.10 0.68 -0.75 4.36 4.39 1e41A9 GLN 182 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 1e41A9 GLN 182 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 1e41A9 GLN 182 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 1e41A9 GLN 182 HG3 -0.00 -0.04 -0.12 -0.04 2.39 2.19 1e41A9 GLN 182 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 1e41A9 GLN 182 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 1e41A9 ALA 183 H -0.01 1.23 0.20 -0.55 8.40 9.28 1e41A9 ALA 183 HA -0.01 0.07 0.51 -0.75 4.34 4.15 1e41A9 ALA 183 HB3 -0.01 0.05 0.00 -0.04 1.41 1.41 1e41A9 ARG 184 H -0.01 0.58 -0.06 -0.55 8.46 8.42 1e41A9 ARG 184 HA -0.01 -0.05 0.48 -0.75 4.34 4.00 1e41A9 ARG 184 HB2 -0.01 0.13 0.11 -0.04 1.90 2.09 1e41A9 ARG 184 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 1e41A9 ARG 184 HG2 -0.02 -0.10 0.11 -0.04 1.67 1.62 1e41A9 ARG 184 HG3 -0.01 0.09 0.09 -0.04 1.67 1.79 1e41A9 ARG 184 HD2 -0.03 -0.10 0.09 -0.04 3.22 3.14 1e41A9 ARG 184 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 1e41A9 ASP 185 H -0.00 0.18 -0.52 -0.55 8.40 7.51 1e41A9 ASP 185 HA -0.00 0.22 0.45 -0.75 4.63 4.55 1e41A9 ASP 185 HB2 -0.00 0.12 0.15 -0.04 2.71 2.95 1e41A9 ASP 185 HB3 -0.00 0.00 -0.04 -0.04 2.70 2.62 1e41A9 LEU 186 H -0.00 0.18 -0.37 -0.55 8.37 7.63 1e41A9 LEU 186 HA -0.00 0.13 0.63 -0.75 4.35 4.35 1e41A9 LEU 186 HB2 -0.00 0.01 0.09 -0.04 1.64 1.70 1e41A9 LEU 186 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.61 1e41A9 LEU 186 HG -0.00 0.07 0.01 -0.04 1.64 1.67 1e41A9 LEU 186 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1e41A9 LEU 186 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 1e41A9 GLN 187 H -0.01 0.38 -0.13 -0.55 8.47 8.16 1e41A9 GLN 187 HA -0.01 0.03 0.47 -0.75 4.36 4.10 1e41A9 GLN 187 HB2 -0.01 0.13 0.28 -0.04 2.15 2.51 1e41A9 GLN 187 HB3 -0.01 -0.10 0.04 -0.04 2.02 1.91 1e41A9 GLN 187 HG2 -0.01 0.00 0.04 -0.04 2.40 2.40 1e41A9 GLN 187 HG3 -0.01 0.03 0.01 -0.04 2.39 2.38 1e41A9 GLN 187 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1e41A9 GLN 187 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1e41A9 ASN 188 H -0.01 0.15 -0.06 -0.55 8.53 8.07 1e41A9 ASN 188 HA -0.00 0.15 0.42 -0.75 4.76 4.57 1e41A9 ASN 188 HB2 -0.00 0.19 -0.12 -0.04 2.88 2.91 1e41A9 ASN 188 HB3 -0.01 -0.14 -0.09 -0.04 2.79 2.51 1e41A9 ASN 188 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.91 1e41A9 ASN 188 HD22 -0.01 -0.05 -0.05 -0.04 7.74 7.59 1e41A9 ARG 189 H -0.01 -0.01 0.14 -0.55 8.46 8.03 1e41A9 ARG 189 HA -0.00 -0.03 0.40 -0.75 4.34 3.95 1e41A9 ARG 189 HB2 -0.01 -0.12 0.25 -0.04 1.90 1.98 1e41A9 ARG 189 HB3 -0.00 0.06 0.17 -0.04 1.80 1.99 1e41A9 ARG 189 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.66 1e41A9 ARG 189 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 1e41A9 ARG 189 HD2 -0.00 -0.06 -0.05 -0.04 3.22 3.07 1e41A9 ARG 189 HD3 -0.00 0.24 -0.16 -0.04 3.22 3.25 1e41A9 SER 190 H -0.00 0.10 0.39 -0.55 8.46 8.40 1e41A9 SER 190 HA -0.00 0.10 0.42 -0.75 4.49 4.26 1e41A9 SER 190 HB2 -0.00 0.05 0.12 -0.04 3.95 4.08 1e41A9 SER 190 HB3 -0.00 -0.06 0.18 -0.04 3.93 4.01 1e41A9 GLY 191 H 0.00 0.16 0.12 -0.55 8.43 8.16 1e41A9 GLY 191 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 1e41A9 GLY 191 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 1e41A9 ALA 192 H 0.00 0.71 0.17 -0.55 8.40 8.74 1e41A9 ALA 192 HA 0.00 0.02 0.16 -0.75 4.34 3.77 1e41A9 ALA 192 HB3 0.00 0.03 -0.07 -0.04 1.41 1.34