============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 4 1.000 18.209 6.479 -14.274 -99.200 -91.000 TYR 12 0.840 3.961 -2.176 -4.054 -99.200 -91.000 PHE 21 1.000 -2.355 7.876 5.327 -99.200 -91.000 PHE 37 1.000 -0.443 -0.667 0.433 -99.200 -91.000 PHE 43 1.000 -15.920 -0.193 -2.720 -99.200 -91.000 HIS 44 0.900 -14.682 -5.151 3.431 -99.200 -91.000 TRP 58 1.040 7.263 -1.408 -2.016 -99.200 -91.000 TRP6 58 1.020 7.269 0.263 -0.351 -99.200 -91.000 HIS 64 0.900 -8.166 -8.268 -2.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss2A13 GLU 92 HA -0.03 -0.06 0.14 -0.75 4.29 3.59 1ss2A13 GLU 92 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.04 1ss2A13 GLU 92 HB3 -0.05 0.09 0.11 -0.04 1.99 2.10 1ss2A13 GLU 92 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1ss2A13 GLU 92 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 1ss2A13 ALA 93 H -0.03 0.14 0.08 -0.55 8.40 8.05 1ss2A13 ALA 93 HA -0.09 0.08 0.38 -0.75 4.34 3.95 1ss2A13 ALA 93 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1ss2A13 GLU 94 H -0.00 0.01 -0.15 -0.55 8.60 7.91 1ss2A13 GLU 94 HA 0.15 -0.02 0.41 -0.75 4.29 4.08 1ss2A13 GLU 94 HB2 0.03 0.04 0.02 -0.04 2.09 2.14 1ss2A13 GLU 94 HB3 0.07 -0.08 -0.03 -0.04 1.99 1.91 1ss2A13 GLU 94 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1ss2A13 GLU 94 HG3 0.06 0.01 0.03 -0.04 2.34 2.39 1ss2A13 PHE 95 H 0.53 0.04 0.19 -0.55 8.34 8.54 1ss2A13 PHE 95 HA 0.00 0.17 0.44 -0.75 4.62 4.47 1ss2A13 PHE 95 HB2 0.00 -0.13 0.09 -0.04 3.15 3.07 1ss2A13 PHE 95 HB3 0.00 0.05 0.01 -0.04 3.06 3.08 1ss2A13 PHE 95 HD2 0.00 -0.07 0.10 -0.04 7.28 7.27 1ss2A13 PHE 95 HE2 0.00 -0.02 0.02 -0.04 7.38 7.35 1ss2A13 PHE 95 HZ 0.00 -0.03 0.02 -0.04 7.32 7.27 1ss2A13 VAL 96 H 0.16 -0.09 -0.13 -0.55 8.24 7.63 1ss2A13 VAL 96 HA 0.05 -0.11 0.32 -0.75 4.13 3.64 1ss2A13 VAL 96 HB 0.03 0.34 0.07 -0.04 2.12 2.51 1ss2A13 VAL 96 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 1ss2A13 VAL 96 HG23 0.03 -0.01 -0.29 -0.04 0.95 0.64 1ss2A13 ARG 97 H 0.02 0.04 0.08 -0.55 8.46 8.05 1ss2A13 ARG 97 HA 0.02 0.02 0.33 -0.75 4.34 3.95 1ss2A13 ARG 97 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 1ss2A13 ARG 97 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 1ss2A13 ARG 97 HG2 -0.03 -0.00 -0.10 -0.04 1.67 1.50 1ss2A13 ARG 97 HG3 -0.04 -0.05 -0.29 -0.04 1.67 1.25 1ss2A13 ARG 97 HD2 -0.02 0.12 0.03 -0.04 3.22 3.31 1ss2A13 ARG 97 HD3 -0.00 -0.05 0.08 -0.04 3.22 3.21 1ss2A13 ILE 98 H 0.01 0.18 0.16 -0.55 8.25 8.05 1ss2A13 ILE 98 HA -0.02 0.07 0.79 -0.75 4.18 4.27 1ss2A13 ILE 98 HB 0.04 -0.07 0.02 -0.04 1.89 1.83 1ss2A13 ILE 98 HG12 0.06 -0.01 0.02 -0.04 1.49 1.52 1ss2A13 ILE 98 HG13 0.06 0.00 -0.16 -0.04 1.21 1.07 1ss2A13 ILE 98 HG23 0.04 0.05 -0.29 -0.04 0.93 0.70 1ss2A13 ILE 98 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.87 1ss2A13 CYS 99 H -0.06 0.07 0.04 -0.55 8.50 8.00 1ss2A13 CYS 99 HA -0.21 -0.06 0.22 -0.75 4.58 3.78 1ss2A13 CYS 99 HB2 0.08 0.03 -0.02 -0.04 2.97 3.03 1ss2A13 CYS 99 HB3 -0.56 0.04 -0.04 -0.04 2.97 2.37 1ss2A13 SER 100 H 0.14 0.03 0.04 -0.55 8.46 8.12 1ss2A13 SER 100 HA 0.16 0.06 0.38 -0.75 4.49 4.33 1ss2A13 SER 100 HB2 0.17 0.09 0.11 -0.04 3.95 4.28 1ss2A13 SER 100 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1ss2A13 LYS 101 H 0.14 0.15 0.20 -0.55 8.42 8.35 1ss2A13 LYS 101 HA 0.14 0.15 0.62 -0.75 4.32 4.47 1ss2A13 LYS 101 HB2 0.07 0.01 0.07 -0.04 1.87 1.98 1ss2A13 LYS 101 HB3 0.09 0.09 0.09 -0.04 1.79 2.03 1ss2A13 LYS 101 HG2 0.09 -0.05 0.13 -0.04 1.46 1.60 1ss2A13 LYS 101 HG3 0.08 0.02 -0.10 -0.04 1.46 1.41 1ss2A13 LYS 101 HD2 0.07 0.04 0.01 -0.04 1.69 1.76 1ss2A13 LYS 101 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 1ss2A13 LYS 101 HE2 0.04 0.02 -0.02 -0.04 2.99 3.00 1ss2A13 LYS 101 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1ss2A13 SER 102 H 0.17 0.05 -0.06 -0.55 8.46 8.08 1ss2A13 SER 102 HA 0.06 0.10 0.38 -0.75 4.49 4.28 1ss2A13 SER 102 HB2 0.19 -0.02 0.10 -0.04 3.95 4.18 1ss2A13 SER 102 HB3 0.05 0.08 0.19 -0.04 3.93 4.21 1ss2A13 TYR 103 H 0.12 0.45 -0.84 -0.55 8.29 7.48 1ss2A13 TYR 103 HA -0.12 0.25 0.84 -0.75 4.56 4.77 1ss2A13 TYR 103 HB2 -0.50 0.07 -0.13 -0.04 3.06 2.46 1ss2A13 TYR 103 HB3 -0.63 0.02 -0.18 -0.04 2.98 2.15 1ss2A13 TYR 103 HD2 -0.25 -0.12 -0.53 -0.04 7.15 6.21 1ss2A13 TYR 103 HE2 0.04 0.15 -0.04 -0.04 6.85 6.95 1ss2A13 LEU 104 H -0.04 0.13 0.09 -0.55 8.37 8.01 1ss2A13 LEU 104 HA -0.20 0.05 0.24 -0.75 4.35 3.69 1ss2A13 LEU 104 HB2 -0.06 0.02 -0.02 -0.04 1.64 1.54 1ss2A13 LEU 104 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 1ss2A13 LEU 104 HG 0.01 0.02 0.22 -0.04 1.64 1.86 1ss2A13 LEU 104 HD13 -0.01 -0.15 0.03 -0.04 0.93 0.76 1ss2A13 LEU 104 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1ss2A13 THR 105 H -0.05 0.02 -0.43 -0.55 8.28 7.27 1ss2A13 THR 105 HA -0.07 0.13 0.74 -0.75 4.39 4.44 1ss2A13 THR 105 HB -0.04 -0.00 -0.09 -0.04 4.32 4.15 1ss2A13 THR 105 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 1ss2A13 LEU 106 H -0.06 0.23 0.11 -0.55 8.37 8.11 1ss2A13 LEU 106 HA -0.05 0.09 0.67 -0.75 4.35 4.29 1ss2A13 LEU 106 HB2 -0.08 0.13 -0.42 -0.04 1.64 1.23 1ss2A13 LEU 106 HB3 -0.06 0.11 -0.26 -0.04 1.64 1.39 1ss2A13 LEU 106 HG -0.02 0.11 -0.40 -0.04 1.64 1.28 1ss2A13 LEU 106 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.83 1ss2A13 LEU 106 HD23 0.09 -0.02 -0.29 -0.04 0.89 0.63 1ss2A13 GLU 107 H -0.04 0.16 0.04 -0.55 8.60 8.21 1ss2A13 GLU 107 HA -0.05 0.02 0.50 -0.75 4.29 4.00 1ss2A13 GLU 107 HB2 -0.06 0.00 0.02 -0.04 2.09 2.01 1ss2A13 GLU 107 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 1ss2A13 GLU 107 HG2 -0.04 0.01 0.10 -0.04 2.34 2.36 1ss2A13 GLU 107 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 1ss2A13 ASN 108 H -0.07 0.13 0.21 -0.55 8.53 8.25 1ss2A13 ASN 108 HA -0.10 0.00 0.36 -0.75 4.76 4.26 1ss2A13 ASN 108 HB2 -0.23 0.18 -0.07 -0.04 2.88 2.72 1ss2A13 ASN 108 HB3 -0.35 -0.06 0.20 -0.04 2.79 2.54 1ss2A13 ASN 108 HD21 -0.17 0.06 -0.19 -0.04 7.03 6.68 1ss2A13 ASN 108 HD22 -0.13 0.01 -0.06 -0.04 7.74 7.53 1ss2A13 GLY 109 H -0.05 0.29 -0.17 -0.55 8.43 7.96 1ss2A13 GLY 109 HA2 -0.01 -0.11 0.48 -0.51 4.01 3.86 1ss2A13 GLY 109 HA3 -0.02 0.08 0.21 -0.51 4.01 3.76 1ss2A13 LYS 110 H 0.03 0.43 0.24 -0.55 8.42 8.56 1ss2A13 LYS 110 HA -0.02 0.14 0.93 -0.75 4.32 4.62 1ss2A13 LYS 110 HB2 0.03 -0.07 -0.00 -0.04 1.87 1.79 1ss2A13 LYS 110 HB3 0.15 0.02 0.02 -0.04 1.79 1.94 1ss2A13 LYS 110 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1ss2A13 LYS 110 HG3 0.02 0.09 -0.13 -0.04 1.46 1.40 1ss2A13 LYS 110 HD2 -0.06 -0.05 0.24 -0.04 1.69 1.78 1ss2A13 LYS 110 HD3 -0.05 -0.05 0.06 -0.04 1.68 1.60 1ss2A13 LYS 110 HE2 -0.17 -0.05 0.04 -0.04 2.99 2.77 1ss2A13 LYS 110 HE3 -0.21 0.21 0.12 -0.04 2.99 3.07 1ss2A13 VAL 111 H -0.05 0.18 0.24 -0.55 8.24 8.06 1ss2A13 VAL 111 HA -0.05 0.22 1.02 -0.75 4.13 4.57 1ss2A13 VAL 111 HB -0.19 0.26 0.14 -0.04 2.12 2.29 1ss2A13 VAL 111 HG13 -0.47 -0.02 -0.23 -0.04 0.97 0.22 1ss2A13 VAL 111 HG23 -0.38 0.04 -0.37 -0.04 0.95 0.21 1ss2A13 PHE 112 H 0.16 0.71 0.30 -0.55 8.34 8.96 1ss2A13 PHE 112 HA -0.06 0.14 0.96 -0.75 4.62 4.90 1ss2A13 PHE 112 HB2 -0.03 -0.01 0.22 -0.04 3.15 3.29 1ss2A13 PHE 112 HB3 -0.01 0.03 0.01 -0.04 3.06 3.05 1ss2A13 PHE 112 HD2 -0.03 -0.06 -0.23 -0.04 7.28 6.91 1ss2A13 PHE 112 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.20 1ss2A13 PHE 112 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1ss2A13 LEU 113 H -0.01 0.21 0.20 -0.55 8.37 8.23 1ss2A13 LEU 113 HA 0.07 0.13 0.91 -0.75 4.35 4.71 1ss2A13 LEU 113 HB2 -0.00 0.02 -0.03 -0.04 1.64 1.58 1ss2A13 LEU 113 HB3 0.01 0.02 0.10 -0.04 1.64 1.72 1ss2A13 LEU 113 HG 0.05 -0.02 -0.07 -0.04 1.64 1.56 1ss2A13 LEU 113 HD13 0.07 -0.02 -0.33 -0.04 0.93 0.61 1ss2A13 LEU 113 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 1ss2A13 THR 114 H 0.12 0.23 0.06 -0.55 8.28 8.15 1ss2A13 THR 114 HA 0.06 0.09 0.66 -0.75 4.39 4.46 1ss2A13 THR 114 HB 0.10 0.10 0.10 -0.04 4.32 4.58 1ss2A13 THR 114 HG23 0.06 0.00 -0.01 -0.04 1.22 1.23 1ss2A13 GLY 115 H 0.05 0.30 0.14 -0.55 8.43 8.37 1ss2A13 GLY 115 HA2 0.04 0.10 0.32 -0.51 4.01 3.97 1ss2A13 GLY 115 HA3 0.05 -0.07 0.64 -0.51 4.01 4.12 1ss2A13 GLY 116 H 0.02 0.06 -0.07 -0.55 8.43 7.89 1ss2A13 GLY 116 HA2 0.01 0.11 0.46 -0.51 4.01 4.08 1ss2A13 GLY 116 HA3 0.00 0.12 0.56 -0.51 4.01 4.18 1ss2A13 ASP 117 H 0.00 0.49 -0.10 -0.55 8.40 8.25 1ss2A13 ASP 117 HA 0.02 0.04 0.48 -0.75 4.63 4.42 1ss2A13 ASP 117 HB2 0.00 -0.02 -0.04 -0.04 2.71 2.62 1ss2A13 ASP 117 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 1ss2A13 LEU 118 H 0.02 0.18 0.03 -0.55 8.37 8.05 1ss2A13 LEU 118 HA 0.01 -0.30 0.49 -0.75 4.35 3.79 1ss2A13 LEU 118 HB2 0.02 0.09 0.08 -0.04 1.64 1.78 1ss2A13 LEU 118 HB3 0.03 -0.03 0.10 -0.04 1.64 1.71 1ss2A13 LEU 118 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1ss2A13 LEU 118 HD13 0.01 -0.01 0.07 -0.04 0.93 0.95 1ss2A13 LEU 118 HD23 0.00 0.03 -0.19 -0.04 0.89 0.69 1ss2A13 PRO 119 HA 0.01 -0.06 0.37 -0.51 4.44 4.25 1ss2A13 PRO 119 HB2 -0.00 0.10 0.25 -0.04 2.28 2.59 1ss2A13 PRO 119 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 1ss2A13 PRO 119 HG2 -0.02 0.01 0.13 -0.04 2.03 2.11 1ss2A13 PRO 119 HG3 -0.03 0.10 0.11 -0.04 2.03 2.17 1ss2A13 PRO 119 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1ss2A13 PRO 119 HD3 -0.02 0.10 0.28 -0.04 3.65 3.97 1ss2A13 ALA 120 H 0.00 0.06 -0.23 -0.55 8.40 7.69 1ss2A13 ALA 120 HA -0.02 0.14 0.59 -0.75 4.34 4.30 1ss2A13 ALA 120 HB3 -0.01 0.10 0.10 -0.04 1.41 1.56 1ss2A13 LEU 121 H -0.02 0.21 -0.10 -0.55 8.37 7.91 1ss2A13 LEU 121 HA 0.00 0.05 0.40 -0.75 4.35 4.05 1ss2A13 LEU 121 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.60 1ss2A13 LEU 121 HB3 -0.02 0.03 0.10 -0.04 1.64 1.72 1ss2A13 LEU 121 HG 0.05 0.03 -0.18 -0.04 1.64 1.50 1ss2A13 LEU 121 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 1ss2A13 LEU 121 HD23 0.14 0.03 -0.07 -0.04 0.89 0.95 1ss2A13 ASP 122 H -0.03 0.53 -0.69 -0.55 8.40 7.67 1ss2A13 ASP 122 HA -0.07 -0.02 0.38 -0.75 4.63 4.17 1ss2A13 ASP 122 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 1ss2A13 ASP 122 HB3 -0.03 0.03 0.00 -0.04 2.70 2.66 1ss2A13 GLY 123 H -0.07 0.10 0.20 -0.55 8.43 8.12 1ss2A13 GLY 123 HA2 -0.05 0.08 0.36 -0.51 4.01 3.89 1ss2A13 GLY 123 HA3 -0.02 0.04 0.39 -0.51 4.01 3.91 1ss2A13 ALA 124 H -0.08 0.19 -0.23 -0.55 8.40 7.73 1ss2A13 ALA 124 HA 0.05 0.21 0.87 -0.75 4.34 4.72 1ss2A13 ALA 124 HB3 0.04 -0.07 -0.04 -0.04 1.41 1.30 1ss2A13 ARG 125 H 0.14 0.61 0.40 -0.55 8.46 9.05 1ss2A13 ARG 125 HA 0.39 -0.03 1.17 -0.75 4.34 5.12 1ss2A13 ARG 125 HB2 0.18 0.15 0.09 -0.04 1.90 2.28 1ss2A13 ARG 125 HB3 0.12 -0.05 -0.06 -0.04 1.80 1.77 1ss2A13 ARG 125 HG2 0.09 0.03 0.15 -0.04 1.67 1.91 1ss2A13 ARG 125 HG3 0.12 -0.01 0.04 -0.04 1.67 1.78 1ss2A13 ARG 125 HD2 0.07 -0.01 -0.03 -0.04 3.22 3.21 1ss2A13 ARG 125 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 1ss2A13 VAL 126 H 0.46 0.23 0.21 -0.55 8.24 8.59 1ss2A13 VAL 126 HA 0.12 0.23 1.00 -0.75 4.13 4.72 1ss2A13 VAL 126 HB -0.23 0.11 -0.06 -0.04 2.12 1.90 1ss2A13 VAL 126 HG13 -0.08 -0.05 -0.13 -0.04 0.97 0.67 1ss2A13 VAL 126 HG23 -0.30 -0.00 -0.06 -0.04 0.95 0.55 1ss2A13 GLU 127 H 0.08 0.41 0.29 -0.55 8.60 8.83 1ss2A13 GLU 127 HA 0.14 0.17 0.99 -0.75 4.29 4.84 1ss2A13 GLU 127 HB2 -0.10 -0.09 0.17 -0.04 2.09 2.03 1ss2A13 GLU 127 HB3 -0.11 0.09 0.06 -0.04 1.99 1.98 1ss2A13 GLU 127 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.25 1ss2A13 GLU 127 HG3 0.05 0.03 -0.08 -0.04 2.34 2.29 1ss2A13 PHE 128 H 0.36 0.52 0.26 -0.55 8.34 8.92 1ss2A13 PHE 128 HA -0.01 0.12 0.78 -0.75 4.62 4.76 1ss2A13 PHE 128 HB2 -0.04 0.00 0.08 -0.04 3.15 3.15 1ss2A13 PHE 128 HB3 -0.05 -0.10 -0.14 -0.04 3.06 2.74 1ss2A13 PHE 128 HD2 -0.05 -0.05 -0.20 -0.04 7.28 6.94 1ss2A13 PHE 128 HE2 -0.15 -0.05 -0.13 -0.04 7.38 7.00 1ss2A13 PHE 128 HZ -0.14 -0.09 -0.14 -0.04 7.32 6.91 1ss2A13 ARG 129 H 0.05 0.50 0.22 -0.55 8.46 8.68 1ss2A13 ARG 129 HA 0.02 0.01 0.70 -0.75 4.34 4.32 1ss2A13 ARG 129 HB2 0.05 0.01 0.00 -0.04 1.90 1.93 1ss2A13 ARG 129 HB3 0.00 0.02 0.01 -0.04 1.80 1.80 1ss2A13 ARG 129 HG2 -0.12 0.04 0.02 -0.04 1.67 1.57 1ss2A13 ARG 129 HG3 -0.23 -0.02 -0.74 -0.04 1.67 0.64 1ss2A13 ARG 129 HD2 -0.57 -0.02 -0.09 -0.04 3.22 2.50 1ss2A13 ARG 129 HD3 -0.70 -0.03 -0.13 -0.04 3.22 2.32 1ss2A13 CYS 130 H 0.04 0.08 0.15 -0.55 8.50 8.22 1ss2A13 CYS 130 HA 0.02 0.09 0.83 -0.75 4.58 4.76 1ss2A13 CYS 130 HB2 0.02 -0.10 -0.03 -0.04 2.97 2.81 1ss2A13 CYS 130 HB3 0.06 0.17 0.04 -0.04 2.97 3.20 1ss2A13 ASP 131 H -0.01 0.43 0.23 -0.55 8.40 8.51 1ss2A13 ASP 131 HA 0.04 0.07 0.31 -0.75 4.63 4.30 1ss2A13 ASP 131 HB2 0.04 0.04 0.02 -0.04 2.71 2.77 1ss2A13 ASP 131 HB3 -0.02 -0.03 -0.05 -0.04 2.70 2.56 1ss2A13 PRO 132 HA 0.06 0.15 0.41 -0.51 4.44 4.55 1ss2A13 PRO 132 HB2 0.05 0.01 0.24 -0.04 2.28 2.53 1ss2A13 PRO 132 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 1ss2A13 PRO 132 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 1ss2A13 PRO 132 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1ss2A13 PRO 132 HD2 0.05 0.08 0.09 -0.04 3.68 3.86 1ss2A13 PRO 132 HD3 0.04 0.10 0.19 -0.04 3.65 3.94 1ss2A13 ASP 133 H 0.17 0.63 -0.22 -0.55 8.40 8.43 1ss2A13 ASP 133 HA 0.05 0.11 0.57 -0.75 4.63 4.61 1ss2A13 ASP 133 HB2 0.45 -0.05 -0.13 -0.04 2.71 2.95 1ss2A13 ASP 133 HB3 0.09 -0.04 -0.01 -0.04 2.70 2.71 1ss2A13 PHE 134 H 0.42 0.14 0.10 -0.55 8.34 8.45 1ss2A13 PHE 134 HA 0.11 0.15 0.97 -0.75 4.62 5.10 1ss2A13 PHE 134 HB2 0.00 -0.02 0.01 -0.04 3.15 3.10 1ss2A13 PHE 134 HB3 -0.03 0.07 -0.19 -0.04 3.06 2.87 1ss2A13 PHE 134 HD2 0.01 -0.08 -0.41 -0.04 7.28 6.76 1ss2A13 PHE 134 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 1ss2A13 PHE 134 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1ss2A13 HIS 135 H 0.35 0.45 0.26 -0.55 8.41 8.93 1ss2A13 HIS 135 HA 0.03 0.15 0.90 -0.75 4.63 4.96 1ss2A13 HIS 135 HB2 -0.01 0.06 0.01 -0.04 3.26 3.28 1ss2A13 HIS 135 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 1ss2A13 HIS 135 HD2 -0.02 0.03 -0.10 -0.04 6.97 6.83 1ss2A13 HIS 135 HE1 -0.04 0.05 -0.50 -0.04 7.75 7.22 1ss2A13 LEU 136 H 0.04 0.16 0.19 -0.55 8.37 8.21 1ss2A13 LEU 136 HA -0.12 0.09 0.52 -0.75 4.35 4.09 1ss2A13 LEU 136 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 1ss2A13 LEU 136 HB3 -0.00 0.04 0.16 -0.04 1.64 1.80 1ss2A13 LEU 136 HG -0.06 -0.10 -0.30 -0.04 1.64 1.14 1ss2A13 LEU 136 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.62 1ss2A13 LEU 136 HD23 0.05 0.02 -0.26 -0.04 0.89 0.66 1ss2A13 VAL 137 H -0.27 0.31 0.16 -0.55 8.24 7.90 1ss2A13 VAL 137 HA -0.09 0.18 0.84 -0.75 4.13 4.31 1ss2A13 VAL 137 HB -0.32 0.01 0.21 -0.04 2.12 1.98 1ss2A13 VAL 137 HG13 -0.04 -0.00 0.06 -0.04 0.97 0.95 1ss2A13 VAL 137 HG23 -0.17 0.03 -0.27 -0.04 0.95 0.51 1ss2A13 GLY 138 H -0.11 0.15 -0.13 -0.55 8.43 7.79 1ss2A13 GLY 138 HA2 -0.05 0.17 0.44 -0.51 4.01 4.06 1ss2A13 GLY 138 HA3 -0.09 -0.03 0.45 -0.51 4.01 3.83 1ss2A13 SER 139 H -0.19 0.20 0.05 -0.55 8.46 7.97 1ss2A13 SER 139 HA -0.19 0.12 0.42 -0.75 4.49 4.08 1ss2A13 SER 139 HB2 -0.26 0.27 -0.16 -0.04 3.95 3.77 1ss2A13 SER 139 HB3 -0.67 -0.06 -0.01 -0.04 3.93 3.15 1ss2A13 SER 140 H -0.12 0.75 -0.25 -0.55 8.46 8.30 1ss2A13 SER 140 HA -0.01 0.02 0.28 -0.75 4.49 4.02 1ss2A13 SER 140 HB2 -0.04 -0.07 0.02 -0.04 3.95 3.83 1ss2A13 SER 140 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 1ss2A13 ARG 141 H -0.07 0.10 -0.39 -0.55 8.46 7.54 1ss2A13 ARG 141 HA 0.13 0.20 0.96 -0.75 4.34 4.87 1ss2A13 ARG 141 HB2 0.03 -0.04 0.04 -0.04 1.90 1.89 1ss2A13 ARG 141 HB3 0.07 0.03 0.00 -0.04 1.80 1.85 1ss2A13 ARG 141 HG2 0.01 -0.13 -0.35 -0.04 1.67 1.16 1ss2A13 ARG 141 HG3 0.02 -0.01 -0.07 -0.04 1.67 1.57 1ss2A13 ARG 141 HD2 0.06 0.31 0.04 -0.04 3.22 3.58 1ss2A13 ARG 141 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.10 1ss2A13 SER 142 H 0.24 0.56 0.27 -0.55 8.46 8.98 1ss2A13 SER 142 HA 0.19 0.03 0.86 -0.75 4.49 4.81 1ss2A13 SER 142 HB2 0.07 0.15 -0.17 -0.04 3.95 3.96 1ss2A13 SER 142 HB3 0.50 0.04 0.00 -0.04 3.93 4.43 1ss2A13 VAL 143 H 0.33 0.08 0.24 -0.55 8.24 8.34 1ss2A13 VAL 143 HA 0.39 0.12 1.03 -0.75 4.13 4.91 1ss2A13 VAL 143 HB 0.14 0.05 -0.12 -0.04 2.12 2.14 1ss2A13 VAL 143 HG13 0.08 -0.03 0.04 -0.04 0.97 1.01 1ss2A13 VAL 143 HG23 0.02 0.10 -0.13 -0.04 0.95 0.90 1ss2A13 CYS 144 H -0.35 0.58 0.32 -0.55 8.50 8.51 1ss2A13 CYS 144 HA -1.02 0.02 0.38 -0.75 4.58 3.20 1ss2A13 CYS 144 HB2 -2.44 -0.00 0.07 -0.04 2.97 0.55 1ss2A13 CYS 144 HB3 -0.68 0.08 0.17 -0.04 2.97 2.50 1ss2A13 SER 145 H -0.40 0.32 0.13 -0.55 8.46 7.97 1ss2A13 SER 145 HA -0.16 -0.07 0.50 -0.75 4.49 4.00 1ss2A13 SER 145 HB2 -0.10 0.19 -0.16 -0.04 3.95 3.84 1ss2A13 SER 145 HB3 -0.08 0.08 -0.01 -0.04 3.93 3.88 1ss2A13 GLN 146 H -0.10 0.13 0.12 -0.55 8.47 8.07 1ss2A13 GLN 146 HA -0.07 0.02 0.31 -0.75 4.36 3.87 1ss2A13 GLN 146 HB2 -0.05 0.24 -0.11 -0.04 2.15 2.18 1ss2A13 GLN 146 HB3 -0.04 0.02 0.18 -0.04 2.02 2.14 1ss2A13 GLN 146 HG2 -0.03 0.04 -0.02 -0.04 2.40 2.35 1ss2A13 GLN 146 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.33 1ss2A13 GLN 146 HE21 -0.04 0.01 0.03 -0.04 6.97 6.92 1ss2A13 GLN 146 HE22 -0.04 0.04 0.00 -0.04 7.69 7.65 1ss2A13 GLY 147 H -0.14 -0.01 -0.22 -0.55 8.43 7.51 1ss2A13 GLY 147 HA2 -0.14 -0.07 0.05 -0.51 4.01 3.33 1ss2A13 GLY 147 HA3 -0.07 0.08 0.27 -0.51 4.01 3.78 1ss2A13 GLN 148 H -0.26 -0.03 -0.37 -0.55 8.47 7.27 1ss2A13 GLN 148 HA -0.08 -0.08 0.42 -0.75 4.36 3.87 1ss2A13 GLN 148 HB2 -0.01 0.20 -0.05 -0.04 2.15 2.24 1ss2A13 GLN 148 HB3 -0.04 0.11 -0.15 -0.04 2.02 1.90 1ss2A13 GLN 148 HG2 0.05 -0.02 -0.05 -0.04 2.40 2.34 1ss2A13 GLN 148 HG3 0.07 0.22 -0.22 -0.04 2.39 2.42 1ss2A13 GLN 148 HE21 0.20 -0.07 0.03 -0.04 6.97 7.09 1ss2A13 GLN 148 HE22 0.15 0.12 -0.00 -0.04 7.69 7.92 1ss2A13 TRP 149 H 0.17 0.11 0.08 -0.55 7.97 7.78 1ss2A13 TRP 149 HA -0.04 0.16 0.59 -0.75 4.62 4.57 1ss2A13 TRP 149 HB2 -0.09 0.09 -0.04 -0.04 3.23 3.14 1ss2A13 TRP 149 HB3 0.04 -0.03 -0.09 -0.04 3.23 3.11 1ss2A13 TRP 149 HD1 -0.78 -0.00 0.02 -0.04 7.22 6.42 1ss2A13 TRP 149 HE1 -0.34 0.14 -0.09 -0.04 10.20 9.87 1ss2A13 TRP 149 HE3 0.06 -0.07 -0.40 -0.04 7.59 7.14 1ss2A13 TRP 149 HZ2 -0.06 0.06 -0.14 -0.04 7.44 7.25 1ss2A13 TRP 149 HZ3 0.06 -0.04 -0.08 -0.04 7.13 7.02 1ss2A13 TRP 149 HH2 0.01 0.00 -0.17 -0.04 7.19 6.99 1ss2A13 SER 150 H 0.19 0.45 0.27 -0.55 8.46 8.82 1ss2A13 SER 150 HA 0.08 0.07 0.37 -0.75 4.49 4.26 1ss2A13 SER 150 HB2 0.12 -0.18 0.25 -0.04 3.95 4.10 1ss2A13 SER 150 HB3 0.07 0.02 0.05 -0.04 3.93 4.03 1ss2A13 THR 151 H 0.18 -0.07 0.05 -0.55 8.28 7.90 1ss2A13 THR 151 HA 0.06 0.20 0.77 -0.75 4.39 4.67 1ss2A13 THR 151 HB -0.07 0.01 0.00 -0.04 4.32 4.22 1ss2A13 THR 151 HG23 0.01 -0.02 0.03 -0.04 1.22 1.21 1ss2A13 PRO 152 HA 0.18 0.01 0.43 -0.51 4.44 4.55 1ss2A13 PRO 152 HB2 -0.00 0.10 -0.01 -0.04 2.28 2.33 1ss2A13 PRO 152 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 1ss2A13 PRO 152 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1ss2A13 PRO 152 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 1ss2A13 PRO 152 HD2 0.01 0.02 0.21 -0.04 3.68 3.87 1ss2A13 PRO 152 HD3 0.06 0.29 0.26 -0.04 3.65 4.21 1ss2A13 LYS 153 H -0.33 0.05 0.13 -0.55 8.42 7.72 1ss2A13 LYS 153 HA -0.31 0.05 0.32 -0.75 4.32 3.63 1ss2A13 LYS 153 HB2 -0.21 -0.06 0.15 -0.04 1.87 1.70 1ss2A13 LYS 153 HB3 -0.15 0.07 0.04 -0.04 1.79 1.70 1ss2A13 LYS 153 HG2 -1.21 -0.13 0.14 -0.04 1.46 0.22 1ss2A13 LYS 153 HG3 -0.44 0.11 0.14 -0.04 1.46 1.22 1ss2A13 LYS 153 HD2 -0.18 -0.03 0.03 -0.04 1.69 1.46 1ss2A13 LYS 153 HD3 -0.83 -0.10 0.17 -0.04 1.68 0.87 1ss2A13 LYS 153 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1ss2A13 LYS 153 HE3 0.02 0.12 -0.05 -0.04 2.99 3.04 1ss2A13 PRO 154 HA 0.04 0.17 0.51 -0.51 4.44 4.64 1ss2A13 PRO 154 HB2 -0.12 -0.14 0.09 -0.04 2.28 2.08 1ss2A13 PRO 154 HB3 -0.15 -0.77 0.20 -0.04 2.02 1.25 1ss2A13 PRO 154 HG2 -0.04 0.06 -0.22 -0.04 2.03 1.80 1ss2A13 PRO 154 HG3 -0.32 0.05 -0.25 -0.04 2.03 1.47 1ss2A13 PRO 154 HD2 -0.04 0.12 0.03 -0.04 3.68 3.75 1ss2A13 PRO 154 HD3 -0.68 0.21 0.06 -0.04 3.65 3.20 1ss2A13 HIS 155 H -0.13 0.15 0.07 -0.55 8.41 7.96 1ss2A13 HIS 155 HA -0.05 0.14 0.56 -0.75 4.63 4.53 1ss2A13 HIS 155 HB2 -0.04 0.03 -0.02 -0.04 3.26 3.20 1ss2A13 HIS 155 HB3 -0.04 0.13 -0.14 -0.04 3.20 3.10 1ss2A13 HIS 155 HD2 -0.03 0.02 -0.17 -0.04 6.97 6.74 1ss2A13 HIS 155 HE1 -0.04 0.06 0.07 -0.04 7.75 7.79 1ss2A13 CYS 156 H 0.00 0.19 0.08 -0.55 8.50 8.22 1ss2A13 CYS 156 HA -0.10 0.12 0.70 -0.75 4.58 4.55 1ss2A13 CYS 156 HB2 -0.13 0.00 0.10 -0.04 2.97 2.90 1ss2A13 CYS 156 HB3 0.01 -0.01 -0.11 -0.04 2.97 2.82 1ss2A13 GLN 157 H -0.21 0.45 0.20 -0.55 8.47 8.37 1ss2A13 GLN 157 HA 0.07 0.14 0.88 -0.75 4.36 4.69 1ss2A13 GLN 157 HB2 -0.20 0.01 0.01 -0.04 2.15 1.93 1ss2A13 GLN 157 HB3 -0.77 0.04 0.11 -0.04 2.02 1.36 1ss2A13 GLN 157 HG2 0.10 0.13 -0.22 -0.04 2.40 2.37 1ss2A13 GLN 157 HG3 0.04 -0.03 0.06 -0.04 2.39 2.41 1ss2A13 GLN 157 HE21 0.06 -0.01 0.00 -0.04 6.97 6.98 1ss2A13 GLN 157 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.69 1ss2A13 VAL 158 H 0.09 0.17 0.16 -0.55 8.24 8.12 1ss2A13 VAL 158 HA -0.57 0.08 0.69 -0.75 4.13 3.58 1ss2A13 VAL 158 HB -0.18 0.01 0.05 -0.04 2.12 1.97 1ss2A13 VAL 158 HG13 0.01 0.00 0.08 -0.04 0.97 1.02 1ss2A13 VAL 158 HG23 -0.43 -0.01 -0.05 -0.04 0.95 0.42 1ss2A13 ASN 159 H -0.19 0.23 0.16 -0.55 8.53 8.18 1ss2A13 ASN 159 HA -0.03 0.11 0.24 -0.75 4.76 4.33 1ss2A13 ASN 159 HB2 -0.12 0.03 0.13 -0.04 2.88 2.88 1ss2A13 ASN 159 HB3 -0.12 0.00 0.09 -0.04 2.79 2.72 1ss2A13 ASN 159 HD21 -0.09 0.07 0.12 -0.04 7.03 7.09 1ss2A13 ASN 159 HD22 -0.04 -0.05 -0.04 -0.04 7.74 7.58