============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 9 0.900 -4.376 -0.740 -3.366 -99.200 -91.000 PHE 11 1.000 -0.230 1.805 -2.390 -99.200 -91.000 HIS 14 0.900 3.566 3.604 9.591 -99.200 -91.000 TYR 16 0.840 6.819 -0.492 8.516 -99.200 -91.000 PHE 21 1.000 12.089 -8.865 1.152 -99.200 -91.000 HIS 24 0.900 4.780 -2.855 -10.076 -99.200 -91.000 TYR 30 0.840 17.331 -2.309 -2.511 -99.200 -91.000 HIS 34 0.900 11.484 7.028 7.018 -99.200 -91.000 HIS 47 0.900 10.301 -0.725 -4.419 -99.200 -91.000 HIS 62 0.900 -13.002 -14.230 -4.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tboA9 GLN 94 HA -0.00 -0.03 0.18 -0.75 4.36 3.76 1tboA9 GLN 94 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 1tboA9 GLN 94 HB3 -0.00 0.01 -0.05 -0.04 2.02 1.94 1tboA9 GLN 94 HG2 -0.00 -0.00 0.01 -0.04 2.40 2.36 1tboA9 GLN 94 HG3 -0.00 -0.00 0.03 -0.04 2.39 2.38 1tboA9 GLN 94 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 1tboA9 GLN 94 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1tboA9 THR 95 H -0.00 0.13 0.04 -0.55 8.28 7.90 1tboA9 THR 95 HA -0.00 0.06 0.64 -0.75 4.39 4.34 1tboA9 THR 95 HB -0.00 0.04 0.06 -0.04 4.32 4.38 1tboA9 THR 95 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.19 1tboA9 ASP 96 H -0.00 0.19 0.20 -0.55 8.40 8.24 1tboA9 ASP 96 HA -0.00 0.16 0.68 -0.75 4.63 4.72 1tboA9 ASP 96 HB2 -0.00 0.07 -0.02 -0.04 2.71 2.71 1tboA9 ASP 96 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 1tboA9 ASP 97 H -0.01 0.11 -0.02 -0.55 8.40 7.93 1tboA9 ASP 97 HA -0.01 0.08 0.39 -0.75 4.63 4.34 1tboA9 ASP 97 HB2 -0.01 0.27 -0.04 -0.04 2.71 2.89 1tboA9 ASP 97 HB3 -0.01 -0.05 -0.08 -0.04 2.70 2.53 1tboA9 PRO 98 HA -0.01 0.07 0.52 -0.51 4.44 4.51 1tboA9 PRO 98 HB2 -0.00 0.03 0.17 -0.04 2.28 2.43 1tboA9 PRO 98 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1tboA9 PRO 98 HG2 -0.00 0.05 0.13 -0.04 2.03 2.17 1tboA9 PRO 98 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1tboA9 PRO 98 HD2 -0.00 0.15 0.10 -0.04 3.68 3.89 1tboA9 PRO 98 HD3 -0.00 0.10 0.08 -0.04 3.65 3.79 1tboA9 ARG 99 H -0.02 0.34 0.19 -0.55 8.46 8.41 1tboA9 ARG 99 HA -0.02 0.15 0.69 -0.75 4.34 4.41 1tboA9 ARG 99 HB2 -0.01 0.02 -0.29 -0.04 1.90 1.57 1tboA9 ARG 99 HB3 -0.02 0.04 0.02 -0.04 1.80 1.79 1tboA9 ARG 99 HG2 -0.03 -0.01 0.19 -0.04 1.67 1.79 1tboA9 ARG 99 HG3 -0.02 0.01 0.10 -0.04 1.67 1.73 1tboA9 ARG 99 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1tboA9 ARG 99 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1tboA9 ASN 100 H -0.03 0.10 -0.00 -0.55 8.53 8.04 1tboA9 ASN 100 HA -0.07 0.26 0.90 -0.75 4.76 5.09 1tboA9 ASN 100 HB2 -0.04 -0.02 0.17 -0.04 2.88 2.96 1tboA9 ASN 100 HB3 -0.06 0.07 0.22 -0.04 2.79 2.99 1tboA9 ASN 100 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 1tboA9 ASN 100 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 1tboA9 LYS 101 H -0.07 0.17 -0.33 -0.55 8.42 7.63 1tboA9 LYS 101 HA -0.19 0.20 0.92 -0.75 4.32 4.49 1tboA9 LYS 101 HB2 -0.02 0.08 -0.07 -0.04 1.87 1.82 1tboA9 LYS 101 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 1tboA9 LYS 101 HG2 -0.04 -0.09 -0.66 -0.04 1.46 0.62 1tboA9 LYS 101 HG3 -0.01 0.02 -0.15 -0.04 1.46 1.27 1tboA9 LYS 101 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 1tboA9 LYS 101 HD3 -0.00 0.09 -0.07 -0.04 1.68 1.66 1tboA9 LYS 101 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.83 1tboA9 LYS 101 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1tboA9 HIS 102 H -0.32 0.06 0.08 -0.55 8.41 7.68 1tboA9 HIS 102 HA -0.28 0.03 0.29 -0.75 4.63 3.91 1tboA9 HIS 102 HB2 -1.23 0.03 0.03 -0.04 3.26 2.05 1tboA9 HIS 102 HB3 -1.25 -0.11 -0.03 -0.04 3.20 1.77 1tboA9 HIS 102 HD2 0.10 0.04 0.01 -0.04 6.97 7.08 1tboA9 HIS 102 HE1 -0.04 0.18 -0.38 -0.04 7.75 7.47 1tboA9 LYS 103 H -0.18 0.00 -0.01 -0.55 8.42 7.68 1tboA9 LYS 103 HA -0.05 0.28 0.59 -0.75 4.32 4.38 1tboA9 LYS 103 HB2 -0.07 0.02 -0.07 -0.04 1.87 1.71 1tboA9 LYS 103 HB3 -0.05 -0.16 0.19 -0.04 1.79 1.72 1tboA9 LYS 103 HG2 -0.02 0.06 0.06 -0.04 1.46 1.51 1tboA9 LYS 103 HG3 -0.04 0.06 0.00 -0.04 1.46 1.44 1tboA9 LYS 103 HD2 -0.03 0.07 0.08 -0.04 1.69 1.76 1tboA9 LYS 103 HD3 -0.02 -0.01 0.07 -0.04 1.68 1.67 1tboA9 LYS 103 HE2 -0.02 0.02 0.02 -0.04 2.99 2.98 1tboA9 LYS 103 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1tboA9 PHE 104 H -0.29 0.26 -0.83 -0.55 8.34 6.93 1tboA9 PHE 104 HA 0.02 -0.07 -0.11 -0.75 4.62 3.71 1tboA9 PHE 104 HB2 0.02 0.09 -0.04 -0.04 3.15 3.18 1tboA9 PHE 104 HB3 0.01 -0.02 -0.18 -0.04 3.06 2.83 1tboA9 PHE 104 HD2 0.02 0.07 -0.26 -0.04 7.28 7.07 1tboA9 PHE 104 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.19 1tboA9 PHE 104 HZ -0.33 0.02 -0.08 -0.04 7.32 6.88 1tboA9 ARG 105 H 0.18 0.17 0.10 -0.55 8.46 8.36 1tboA9 ARG 105 HA 0.06 0.07 0.75 -0.75 4.34 4.47 1tboA9 ARG 105 HB2 -0.01 0.17 -0.09 -0.04 1.90 1.93 1tboA9 ARG 105 HB3 -0.06 -0.04 0.16 -0.04 1.80 1.81 1tboA9 ARG 105 HG2 -0.06 0.12 -0.07 -0.04 1.67 1.62 1tboA9 ARG 105 HG3 -0.01 -0.02 0.13 -0.04 1.67 1.73 1tboA9 ARG 105 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.17 1tboA9 ARG 105 HD3 -0.08 -0.01 0.04 -0.04 3.22 3.12 1tboA9 LEU 106 H 0.05 0.13 0.12 -0.55 8.37 8.13 1tboA9 LEU 106 HA 0.08 -0.02 0.44 -0.75 4.35 4.10 1tboA9 LEU 106 HB2 0.08 0.00 0.10 -0.04 1.64 1.79 1tboA9 LEU 106 HB3 0.05 -0.04 0.16 -0.04 1.64 1.76 1tboA9 LEU 106 HG 0.08 0.07 -0.05 -0.04 1.64 1.70 1tboA9 LEU 106 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1tboA9 LEU 106 HD23 0.03 -0.01 0.12 -0.04 0.89 0.98 1tboA9 HIS 107 H 0.10 0.40 0.45 -0.55 8.41 8.81 1tboA9 HIS 107 HA -0.01 0.14 0.88 -0.75 4.63 4.89 1tboA9 HIS 107 HB2 0.13 0.06 0.05 -0.04 3.26 3.46 1tboA9 HIS 107 HB3 -0.08 -0.01 0.04 -0.04 3.20 3.10 1tboA9 HIS 107 HD2 0.03 0.05 0.20 -0.04 6.97 7.21 1tboA9 HIS 107 HE1 0.11 -0.02 0.03 -0.04 7.75 7.83 1tboA9 SER 108 H -0.67 0.23 0.22 -0.55 8.46 7.70 1tboA9 SER 108 HA -0.76 0.17 0.82 -0.75 4.49 3.97 1tboA9 SER 108 HB2 -0.24 -0.00 -0.01 -0.04 3.95 3.66 1tboA9 SER 108 HB3 -0.48 -0.06 0.04 -0.04 3.93 3.39 1tboA9 TYR 109 H -0.42 0.11 0.10 -0.55 8.29 7.53 1tboA9 TYR 109 HA -0.09 0.19 0.71 -0.75 4.56 4.62 1tboA9 TYR 109 HB2 -0.05 0.09 0.12 -0.04 3.06 3.17 1tboA9 TYR 109 HB3 -0.05 0.02 0.14 -0.04 2.98 3.05 1tboA9 TYR 109 HD2 -0.09 0.14 -0.05 -0.04 7.15 7.11 1tboA9 TYR 109 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 1tboA9 SER 110 H -0.12 0.10 0.03 -0.55 8.46 7.92 1tboA9 SER 110 HA -0.04 0.00 0.33 -0.75 4.49 4.02 1tboA9 SER 110 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 1tboA9 SER 110 HB3 0.01 -0.06 -0.43 -0.04 3.93 3.41 1tboA9 SER 111 H -0.03 -0.09 -0.56 -0.55 8.46 7.23 1tboA9 SER 111 HA -0.04 0.05 0.38 -0.75 4.49 4.13 1tboA9 SER 111 HB2 0.03 -0.02 -0.32 -0.04 3.95 3.59 1tboA9 SER 111 HB3 -0.00 0.07 -0.05 -0.04 3.93 3.91 1tboA9 PRO 112 HA -0.04 -0.03 0.61 -0.51 4.44 4.47 1tboA9 PRO 112 HB2 -0.11 -0.08 0.12 -0.04 2.28 2.17 1tboA9 PRO 112 HB3 -0.07 -0.03 0.36 -0.04 2.02 2.24 1tboA9 PRO 112 HG2 -0.04 -0.08 -0.00 -0.04 2.03 1.87 1tboA9 PRO 112 HG3 -0.00 -0.00 0.07 -0.04 2.03 2.05 1tboA9 PRO 112 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 1tboA9 PRO 112 HD3 -0.04 0.08 0.18 -0.04 3.65 3.82 1tboA9 THR 113 H 0.03 0.15 0.11 -0.55 8.28 8.02 1tboA9 THR 113 HA -0.00 0.14 0.58 -0.75 4.39 4.36 1tboA9 THR 113 HB 0.05 0.06 -0.02 -0.04 4.32 4.37 1tboA9 THR 113 HG23 0.09 0.02 0.04 -0.04 1.22 1.32 1tboA9 PHE 114 H 0.31 0.11 0.07 -0.55 8.34 8.28 1tboA9 PHE 114 HA -0.07 0.03 0.34 -0.75 4.62 4.17 1tboA9 PHE 114 HB2 -0.03 0.01 -0.03 -0.04 3.15 3.06 1tboA9 PHE 114 HB3 -0.03 0.04 -0.13 -0.04 3.06 2.90 1tboA9 PHE 114 HD2 -0.01 0.00 -0.08 -0.04 7.28 7.16 1tboA9 PHE 114 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 1tboA9 PHE 114 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1tboA9 CYS 115 H 0.09 0.21 -0.10 -0.55 8.50 8.15 1tboA9 CYS 115 HA -0.09 0.21 0.67 -0.75 4.58 4.61 1tboA9 CYS 115 HB2 -0.48 0.20 0.03 -0.04 2.97 2.69 1tboA9 CYS 115 HB3 0.12 -0.30 0.22 -0.04 2.97 2.96 1tboA9 ASP 116 H 0.02 0.43 0.34 -0.55 8.40 8.63 1tboA9 ASP 116 HA 0.03 0.22 0.71 -0.75 4.63 4.84 1tboA9 ASP 116 HB2 0.03 0.05 0.13 -0.04 2.71 2.87 1tboA9 ASP 116 HB3 0.03 0.04 0.13 -0.04 2.70 2.85 1tboA9 HIS 117 H 0.12 -0.10 0.10 -0.55 8.41 7.99 1tboA9 HIS 117 HA 0.01 0.26 0.68 -0.75 4.63 4.84 1tboA9 HIS 117 HB2 -0.01 0.05 0.08 -0.04 3.26 3.34 1tboA9 HIS 117 HB3 0.02 -0.22 0.15 -0.04 3.20 3.11 1tboA9 HIS 117 HD2 0.01 0.03 0.01 -0.04 6.97 6.98 1tboA9 HIS 117 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 1tboA9 CYS 118 H 0.13 -0.20 -0.06 -0.55 8.50 7.82 1tboA9 CYS 118 HA -0.10 0.34 0.87 -0.75 4.58 4.93 1tboA9 CYS 118 HB2 0.03 0.09 0.04 -0.04 2.97 3.09 1tboA9 CYS 118 HB3 0.11 0.02 -0.05 -0.04 2.97 3.01 1tboA9 GLY 119 H 0.07 -0.16 -0.25 -0.55 8.43 7.54 1tboA9 GLY 119 HA2 0.08 0.31 0.38 -0.51 4.01 4.26 1tboA9 GLY 119 HA3 0.04 0.12 0.45 -0.51 4.01 4.11 1tboA9 SER 120 H 0.14 -0.11 -0.15 -0.55 8.46 7.79 1tboA9 SER 120 HA 0.11 0.26 0.92 -0.75 4.49 5.02 1tboA9 SER 120 HB2 0.04 -0.06 -0.08 -0.04 3.95 3.81 1tboA9 SER 120 HB3 -0.01 0.05 0.04 -0.04 3.93 3.98 1tboA9 LEU 121 H -0.11 0.17 0.11 -0.55 8.37 7.99 1tboA9 LEU 121 HA -0.47 0.09 0.36 -0.75 4.35 3.58 1tboA9 LEU 121 HB2 -0.18 -0.05 0.10 -0.04 1.64 1.47 1tboA9 LEU 121 HB3 -0.29 0.08 -0.19 -0.04 1.64 1.20 1tboA9 LEU 121 HG -1.81 -0.08 -0.07 -0.04 1.64 -0.36 1tboA9 LEU 121 HD13 -0.25 0.00 -0.02 -0.04 0.93 0.62 1tboA9 LEU 121 HD23 -0.90 -0.00 -0.28 -0.04 0.89 -0.33 1tboA9 LEU 122 H -0.30 0.65 0.13 -0.55 8.37 8.30 1tboA9 LEU 122 HA 0.03 -0.10 0.44 -0.75 4.35 3.97 1tboA9 LEU 122 HB2 -0.15 0.39 0.28 -0.04 1.64 2.12 1tboA9 LEU 122 HB3 -0.14 -0.17 -0.03 -0.04 1.64 1.26 1tboA9 LEU 122 HG -0.44 0.08 -0.03 -0.04 1.64 1.21 1tboA9 LEU 122 HD13 -0.14 0.03 0.06 -0.04 0.93 0.84 1tboA9 LEU 122 HD23 -1.19 -0.04 -0.35 -0.04 0.89 -0.73 1tboA9 TYR 123 H -0.48 0.27 0.20 -0.55 8.29 7.73 1tboA9 TYR 123 HA -0.02 0.13 0.29 -0.75 4.56 4.20 1tboA9 TYR 123 HB2 0.01 -0.10 0.15 -0.04 3.06 3.07 1tboA9 TYR 123 HB3 -0.01 -0.06 0.23 -0.04 2.98 3.10 1tboA9 TYR 123 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.06 1tboA9 TYR 123 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 1tboA9 GLY 124 H 0.16 0.15 0.15 -0.55 8.43 8.35 1tboA9 GLY 124 HA2 0.06 0.18 0.45 -0.51 4.01 4.19 1tboA9 GLY 124 HA3 0.06 0.02 0.34 -0.51 4.01 3.92 1tboA9 LEU 125 H 0.13 -0.07 -0.71 -0.55 8.37 7.17 1tboA9 LEU 125 HA 0.05 0.04 0.26 -0.75 4.35 3.95 1tboA9 LEU 125 HB2 0.10 -0.01 -0.09 -0.04 1.64 1.59 1tboA9 LEU 125 HB3 0.04 -0.07 0.00 -0.04 1.64 1.57 1tboA9 LEU 125 HG 0.11 -0.05 0.01 -0.04 1.64 1.67 1tboA9 LEU 125 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 1tboA9 LEU 125 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1tboA9 VAL 126 H 0.06 0.37 -0.75 -0.55 8.24 7.37 1tboA9 VAL 126 HA 0.05 0.18 0.69 -0.75 4.13 4.29 1tboA9 VAL 126 HB 0.03 -0.05 -0.11 -0.04 2.12 1.94 1tboA9 VAL 126 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 1tboA9 VAL 126 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 1tboA9 HIS 127 H 0.11 0.10 0.03 -0.55 8.41 8.11 1tboA9 HIS 127 HA -0.03 0.14 0.57 -0.75 4.63 4.56 1tboA9 HIS 127 HB2 -0.02 -0.01 0.11 -0.04 3.26 3.30 1tboA9 HIS 127 HB3 -0.03 0.01 0.22 -0.04 3.20 3.35 1tboA9 HIS 127 HD2 -0.05 0.02 -0.19 -0.04 6.97 6.70 1tboA9 HIS 127 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.63 1tboA9 GLN 128 H -0.08 0.56 0.01 -0.55 8.47 8.41 1tboA9 GLN 128 HA -0.13 0.01 0.34 -0.75 4.36 3.84 1tboA9 GLN 128 HB2 -0.37 0.50 0.61 -0.04 2.15 2.85 1tboA9 GLN 128 HB3 -0.26 -0.03 -0.09 -0.04 2.02 1.60 1tboA9 GLN 128 HG2 -0.83 0.10 -0.68 -0.04 2.40 0.94 1tboA9 GLN 128 HG3 -0.51 -0.35 0.04 -0.04 2.39 1.52 1tboA9 GLN 128 HE21 -0.21 -0.23 -0.17 -0.04 6.97 6.32 1tboA9 GLN 128 HE22 -0.13 0.10 -0.17 -0.04 7.69 7.45 1tboA9 GLY 129 H -0.07 0.62 -0.34 -0.55 8.43 8.09 1tboA9 GLY 129 HA2 -0.06 -0.05 0.26 -0.51 4.01 3.65 1tboA9 GLY 129 HA3 -0.00 0.06 0.44 -0.51 4.01 4.00 1tboA9 MET 130 H -0.04 0.39 0.21 -0.55 8.47 8.48 1tboA9 MET 130 HA 0.09 0.13 0.58 -0.75 4.52 4.56 1tboA9 MET 130 HB2 -0.09 -0.08 -0.02 -0.04 2.15 1.93 1tboA9 MET 130 HB3 0.05 -0.03 -0.15 -0.04 2.03 1.86 1tboA9 MET 130 HG2 -0.01 -0.11 -0.17 -0.04 2.63 2.30 1tboA9 MET 130 HG3 -0.10 0.22 -0.14 -0.04 2.56 2.49 1tboA9 MET 130 HE3 0.02 0.01 -0.05 -0.04 2.10 2.03 1tboA9 LYS 131 H 0.16 0.57 0.19 -0.55 8.42 8.78 1tboA9 LYS 131 HA 0.17 0.46 1.06 -0.75 4.32 5.26 1tboA9 LYS 131 HB2 0.29 0.01 -0.04 -0.04 1.87 2.09 1tboA9 LYS 131 HB3 0.16 0.03 0.08 -0.04 1.79 2.02 1tboA9 LYS 131 HG2 0.07 -0.09 -0.11 -0.04 1.46 1.29 1tboA9 LYS 131 HG3 0.08 0.13 0.04 -0.04 1.46 1.67 1tboA9 LYS 131 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1tboA9 LYS 131 HD3 0.21 0.00 -0.05 -0.04 1.68 1.80 1tboA9 LYS 131 HE2 0.08 -0.00 -0.13 -0.04 2.99 2.89 1tboA9 LYS 131 HE3 0.04 -0.02 -0.11 -0.04 2.99 2.86 1tboA9 CYS 132 H 0.11 0.34 0.11 -0.55 8.50 8.52 1tboA9 CYS 132 HA -0.14 0.12 0.08 -0.75 4.58 3.88 1tboA9 CYS 132 HB2 -0.58 0.09 -0.04 -0.04 2.97 2.40 1tboA9 CYS 132 HB3 -0.09 -0.13 0.16 -0.04 2.97 2.87 1tboA9 SER 133 H -0.05 0.55 -0.05 -0.55 8.46 8.36 1tboA9 SER 133 HA -0.02 0.12 0.51 -0.75 4.49 4.35 1tboA9 SER 133 HB2 -0.04 0.18 0.18 -0.04 3.95 4.23 1tboA9 SER 133 HB3 -0.03 0.01 0.25 -0.04 3.93 4.12 1tboA9 CYS 134 H -0.04 -0.04 -0.72 -0.55 8.50 7.14 1tboA9 CYS 134 HA -0.03 0.27 0.73 -0.75 4.58 4.79 1tboA9 CYS 134 HB2 -0.08 -0.37 -0.12 -0.04 2.97 2.36 1tboA9 CYS 134 HB3 -0.06 0.07 -0.16 -0.04 2.97 2.79 1tboA9 CYS 135 H -0.02 -0.15 0.04 -0.55 8.50 7.82 1tboA9 CYS 135 HA -0.00 0.29 0.80 -0.75 4.58 4.91 1tboA9 CYS 135 HB2 0.02 0.07 0.10 -0.04 2.97 3.12 1tboA9 CYS 135 HB3 0.02 0.00 -0.19 -0.04 2.97 2.77 1tboA9 GLU 136 H -0.01 0.01 0.09 -0.55 8.60 8.15 1tboA9 GLU 136 HA 0.00 0.09 0.41 -0.75 4.29 4.04 1tboA9 GLU 136 HB2 -0.00 0.28 0.11 -0.04 2.09 2.44 1tboA9 GLU 136 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.06 1tboA9 GLU 136 HG2 -0.00 -0.07 -0.17 -0.04 2.34 2.06 1tboA9 GLU 136 HG3 -0.00 0.04 -0.18 -0.04 2.34 2.14 1tboA9 MET 137 H 0.01 -0.02 0.22 -0.55 8.47 8.13 1tboA9 MET 137 HA 0.02 0.33 0.89 -0.75 4.52 5.01 1tboA9 MET 137 HB2 -0.07 -0.03 -0.15 -0.04 2.15 1.87 1tboA9 MET 137 HB3 0.08 -0.09 -0.05 -0.04 2.03 1.93 1tboA9 MET 137 HG2 0.05 -0.03 0.00 -0.04 2.63 2.61 1tboA9 MET 137 HG3 0.01 0.10 0.15 -0.04 2.56 2.79 1tboA9 MET 137 HE3 -0.03 0.00 -0.04 -0.04 2.10 2.00 1tboA9 ASN 138 H 0.07 0.20 0.17 -0.55 8.53 8.42 1tboA9 ASN 138 HA 0.10 0.51 0.92 -0.75 4.76 5.53 1tboA9 ASN 138 HB2 0.03 -0.05 0.02 -0.04 2.88 2.84 1tboA9 ASN 138 HB3 0.02 0.09 -0.00 -0.04 2.79 2.85 1tboA9 ASN 138 HD21 0.02 -0.04 -0.28 -0.04 7.03 6.69 1tboA9 ASN 138 HD22 -0.01 0.02 -0.20 -0.04 7.74 7.51 1tboA9 VAL 139 H -0.05 0.54 0.32 -0.55 8.24 8.49 1tboA9 VAL 139 HA -0.12 -0.11 0.72 -0.75 4.13 3.86 1tboA9 VAL 139 HB -0.23 -0.09 0.06 -0.04 2.12 1.81 1tboA9 VAL 139 HG13 -0.02 -0.06 -0.01 -0.04 0.97 0.85 1tboA9 VAL 139 HG23 -0.65 0.02 -0.22 -0.04 0.95 0.06 1tboA9 HIS 140 H -0.04 0.01 0.15 -0.55 8.41 7.99 1tboA9 HIS 140 HA -0.08 0.23 0.55 -0.75 4.63 4.57 1tboA9 HIS 140 HB2 -0.07 -0.05 0.14 -0.04 3.26 3.23 1tboA9 HIS 140 HB3 -0.07 -0.15 0.21 -0.04 3.20 3.14 1tboA9 HIS 140 HD2 -0.10 0.01 -0.03 -0.04 6.97 6.80 1tboA9 HIS 140 HE1 -0.11 0.03 -0.08 -0.04 7.75 7.55 1tboA9 ARG 141 H 0.08 0.20 0.13 -0.55 8.46 8.32 1tboA9 ARG 141 HA -0.07 0.22 0.70 -0.75 4.34 4.43 1tboA9 ARG 141 HB2 -0.00 0.03 0.05 -0.04 1.90 1.94 1tboA9 ARG 141 HB3 0.01 0.03 0.09 -0.04 1.80 1.89 1tboA9 ARG 141 HG2 -0.01 0.03 -0.12 -0.04 1.67 1.53 1tboA9 ARG 141 HG3 -0.03 -0.02 0.13 -0.04 1.67 1.72 1tboA9 ARG 141 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1tboA9 ARG 141 HD3 0.00 0.07 0.04 -0.04 3.22 3.29 1tboA9 ARG 142 H -0.00 -0.02 0.03 -0.55 8.46 7.91 1tboA9 ARG 142 HA -0.05 0.29 0.83 -0.75 4.34 4.66 1tboA9 ARG 142 HB2 -0.05 -0.01 0.00 -0.04 1.90 1.80 1tboA9 ARG 142 HB3 -0.04 0.10 0.11 -0.04 1.80 1.93 1tboA9 ARG 142 HG2 -0.02 -0.10 -0.28 -0.04 1.67 1.23 1tboA9 ARG 142 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.60 1tboA9 ARG 142 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 1tboA9 ARG 142 HD3 -0.02 0.04 0.00 -0.04 3.22 3.20 1tboA9 CYS 143 H -0.06 -0.02 -0.33 -0.55 8.50 7.54 1tboA9 CYS 143 HA -0.26 0.28 0.61 -0.75 4.58 4.46 1tboA9 CYS 143 HB2 -0.04 -0.16 0.06 -0.04 2.97 2.79 1tboA9 CYS 143 HB3 -0.19 0.06 0.09 -0.04 2.97 2.89 1tboA9 VAL 144 H -0.19 0.11 -0.48 -0.55 8.24 7.14 1tboA9 VAL 144 HA -0.25 0.04 0.43 -0.75 4.13 3.59 1tboA9 VAL 144 HB -0.12 0.11 -0.06 -0.04 2.12 2.00 1tboA9 VAL 144 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.85 1tboA9 VAL 144 HG23 -0.50 -0.03 -0.06 -0.04 0.95 0.32 1tboA9 ARG 145 H -0.10 0.09 -0.41 -0.55 8.46 7.49 1tboA9 ARG 145 HA -0.02 0.10 0.29 -0.75 4.34 3.96 1tboA9 ARG 145 HB2 -0.05 -0.04 0.05 -0.04 1.90 1.81 1tboA9 ARG 145 HB3 -0.05 0.05 -0.10 -0.04 1.80 1.66 1tboA9 ARG 145 HG2 -0.01 0.05 0.08 -0.04 1.67 1.75 1tboA9 ARG 145 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 1tboA9 ARG 145 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1tboA9 ARG 145 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.14 1tboA9 SER 146 H -0.18 0.02 -1.00 -0.55 8.46 6.76 1tboA9 SER 146 HA -0.03 0.16 0.65 -0.75 4.49 4.52 1tboA9 SER 146 HB2 -0.60 0.03 0.03 -0.04 3.95 3.38 1tboA9 SER 146 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 1tboA9 VAL 147 H -0.09 0.09 -0.05 -0.55 8.24 7.64 1tboA9 VAL 147 HA 0.09 0.03 0.41 -0.75 4.13 3.91 1tboA9 VAL 147 HB 0.20 0.14 0.18 -0.04 2.12 2.60 1tboA9 VAL 147 HG13 0.29 -0.04 0.02 -0.04 0.97 1.21 1tboA9 VAL 147 HG23 -0.01 0.01 0.11 -0.04 0.95 1.01 1tboA9 PRO 148 HA 0.05 0.19 0.42 -0.51 4.44 4.60 1tboA9 PRO 148 HB2 0.05 0.03 0.05 -0.04 2.28 2.37 1tboA9 PRO 148 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 1tboA9 PRO 148 HG2 0.09 -0.04 0.01 -0.04 2.03 2.05 1tboA9 PRO 148 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 1tboA9 PRO 148 HD2 0.14 -0.07 0.21 -0.04 3.68 3.92 1tboA9 PRO 148 HD3 0.10 0.25 0.24 -0.04 3.65 4.20 1tboA9 SER 149 H 0.19 -0.03 -0.65 -0.55 8.46 7.42 1tboA9 SER 149 HA 0.01 -0.18 0.30 -0.75 4.49 3.86 1tboA9 SER 149 HB2 -0.02 0.18 0.41 -0.04 3.95 4.48 1tboA9 SER 149 HB3 -0.05 -0.08 0.21 -0.04 3.93 3.97 1tboA9 LEU 150 H 0.23 -0.00 -0.15 -0.55 8.37 7.89 1tboA9 LEU 150 HA -0.02 0.29 0.49 -0.75 4.35 4.36 1tboA9 LEU 150 HB2 0.11 -0.06 0.03 -0.04 1.64 1.67 1tboA9 LEU 150 HB3 0.09 -0.04 0.15 -0.04 1.64 1.80 1tboA9 LEU 150 HG 0.01 0.11 -0.03 -0.04 1.64 1.69 1tboA9 LEU 150 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 1tboA9 LEU 150 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1tboA9 CYS 151 H -0.41 0.39 -0.77 -0.55 8.50 7.16 1tboA9 CYS 151 HA 0.04 -0.01 0.46 -0.75 4.58 4.32 1tboA9 CYS 151 HB2 -1.61 -0.19 -0.15 -0.04 2.97 0.97 1tboA9 CYS 151 HB3 -0.38 0.17 -0.14 -0.04 2.97 2.58 1tboA9 GLY 152 H 0.00 0.15 0.05 -0.55 8.43 8.09 1tboA9 GLY 152 HA2 -0.02 -0.06 0.32 -0.51 4.01 3.74 1tboA9 GLY 152 HA3 -0.04 0.19 0.67 -0.51 4.01 4.32 1tboA9 VAL 153 H -0.02 0.13 0.02 -0.55 8.24 7.82 1tboA9 VAL 153 HA -0.01 0.18 0.87 -0.75 4.13 4.42 1tboA9 VAL 153 HB -0.02 0.04 -0.12 -0.04 2.12 1.97 1tboA9 VAL 153 HG13 -0.08 -0.02 0.09 -0.04 0.97 0.92 1tboA9 VAL 153 HG23 -0.02 0.05 -0.08 -0.04 0.95 0.85 1tboA9 ASP 154 H 0.01 0.14 0.03 -0.55 8.40 8.04 1tboA9 ASP 154 HA 0.04 -0.01 0.37 -0.75 4.63 4.27 1tboA9 ASP 154 HB2 0.02 0.01 0.11 -0.04 2.71 2.80 1tboA9 ASP 154 HB3 0.03 -0.01 0.05 -0.04 2.70 2.74 1tboA9 HIS 155 H 0.10 0.14 0.24 -0.55 8.41 8.35 1tboA9 HIS 155 HA 0.00 0.15 0.75 -0.75 4.63 4.78 1tboA9 HIS 155 HB2 0.00 0.09 -0.10 -0.04 3.26 3.20 1tboA9 HIS 155 HB3 0.00 0.00 -0.02 -0.04 3.20 3.13 1tboA9 HIS 155 HD2 0.00 0.12 0.15 -0.04 6.97 7.20 1tboA9 HIS 155 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 1tboA9 THR 156 H -0.49 0.17 0.18 -0.55 8.28 7.60 1tboA9 THR 156 HA -0.04 0.18 0.95 -0.75 4.39 4.73 1tboA9 THR 156 HB -0.06 -0.01 0.14 -0.04 4.32 4.35 1tboA9 THR 156 HG23 -0.05 0.01 -0.25 -0.04 1.22 0.89 1tboA9 GLU 157 H -0.04 0.11 0.17 -0.55 8.60 8.29 1tboA9 GLU 157 HA -0.03 0.20 0.75 -0.75 4.29 4.45 1tboA9 GLU 157 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 1tboA9 GLU 157 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1tboA9 GLU 157 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.19 1tboA9 GLU 157 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.31 1tboA9 ARG 158 H -0.02 0.18 0.05 -0.55 8.46 8.12 1tboA9 ARG 158 HA -0.03 0.19 0.78 -0.75 4.34 4.52 1tboA9 ARG 158 HB2 -0.01 0.00 0.23 -0.04 1.90 2.08 1tboA9 ARG 158 HB3 -0.02 0.02 0.12 -0.04 1.80 1.88 1tboA9 ARG 158 HG2 -0.04 0.00 -0.26 -0.04 1.67 1.33 1tboA9 ARG 158 HG3 -0.01 0.01 0.04 -0.04 1.67 1.66 1tboA9 ARG 158 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 1tboA9 ARG 158 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.13 1tboA9 ARG 159 H -0.02 0.31 -0.28 -0.55 8.46 7.92 1tboA9 ARG 159 HA -0.01 0.21 0.57 -0.75 4.34 4.36 1tboA9 ARG 159 HB2 -0.01 0.03 0.03 -0.04 1.90 1.90 1tboA9 ARG 159 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1tboA9 ARG 159 HG2 -0.01 0.05 -0.09 -0.04 1.67 1.59 1tboA9 ARG 159 HG3 -0.01 -0.13 -0.28 -0.04 1.67 1.20 1tboA9 ARG 159 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 1tboA9 ARG 159 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13