============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 15 1.000 56.524 3.327 8.221 -99.200 -91.000 PHE 18 1.000 53.709 2.332 0.496 -99.200 -91.000 PHE 25 1.000 59.638 -2.581 13.666 -99.200 -91.000 HIS 41 0.900 47.938 -10.705 -12.345 -99.200 -91.000 PHE 64 1.000 60.109 8.002 8.401 -99.200 -91.000 PHE 67 1.000 58.906 3.400 2.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc2A22 GLU 88 H 0.00 0.13 -0.00 -0.55 8.60 8.18 1jc2A22 GLU 88 HA 0.00 -0.04 0.15 -0.75 4.29 3.66 1jc2A22 GLU 88 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1jc2A22 GLU 88 HB3 0.00 -0.01 0.06 -0.04 1.99 2.01 1jc2A22 GLU 88 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1jc2A22 GLU 88 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1jc2A22 ASP 89 H 0.01 0.31 0.11 -0.55 8.40 8.28 1jc2A22 ASP 89 HA 0.01 0.05 0.37 -0.75 4.63 4.31 1jc2A22 ASP 89 HB2 0.00 -0.05 -0.59 -0.04 2.71 2.03 1jc2A22 ASP 89 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.61 1jc2A22 ALA 90 H 0.01 0.13 0.11 -0.55 8.40 8.09 1jc2A22 ALA 90 HA 0.01 0.01 0.33 -0.75 4.34 3.94 1jc2A22 ALA 90 HB3 0.01 -0.00 -0.07 -0.04 1.41 1.31 1jc2A22 LYS 91 H 0.01 0.05 -0.04 -0.55 8.42 7.88 1jc2A22 LYS 91 HA 0.02 0.17 0.69 -0.75 4.32 4.44 1jc2A22 LYS 91 HB2 0.02 0.05 0.01 -0.04 1.87 1.91 1jc2A22 LYS 91 HB3 0.01 0.00 -0.06 -0.04 1.79 1.70 1jc2A22 LYS 91 HG2 0.01 -0.02 0.04 -0.04 1.46 1.46 1jc2A22 LYS 91 HG3 0.01 -0.09 0.26 -0.04 1.46 1.60 1jc2A22 LYS 91 HD2 0.02 0.13 0.13 -0.04 1.69 1.92 1jc2A22 LYS 91 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1jc2A22 LYS 91 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1jc2A22 LYS 91 HE3 0.01 -0.10 -0.01 -0.04 2.99 2.85 1jc2A22 GLY 92 H 0.02 0.32 0.15 -0.55 8.43 8.37 1jc2A22 GLY 92 HA2 0.03 0.18 0.71 -0.51 4.01 4.42 1jc2A22 GLY 92 HA3 0.02 -0.01 0.20 -0.51 4.01 3.71 1jc2A22 LYS 93 H 0.04 0.21 0.12 -0.55 8.42 8.24 1jc2A22 LYS 93 HA 0.03 0.17 0.89 -0.75 4.32 4.66 1jc2A22 LYS 93 HB2 0.06 0.04 -0.01 -0.04 1.87 1.92 1jc2A22 LYS 93 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 1jc2A22 LYS 93 HG2 0.04 -0.10 -0.30 -0.04 1.46 1.06 1jc2A22 LYS 93 HG3 0.06 0.06 -0.08 -0.04 1.46 1.46 1jc2A22 LYS 93 HD2 0.03 0.04 -0.05 -0.04 1.69 1.67 1jc2A22 LYS 93 HD3 0.04 0.02 -0.14 -0.04 1.68 1.55 1jc2A22 LYS 93 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1jc2A22 LYS 93 HE3 0.06 0.01 -0.07 -0.04 2.99 2.95 1jc2A22 SER 94 H 0.03 0.13 0.16 -0.55 8.46 8.23 1jc2A22 SER 94 HA 0.03 0.24 0.81 -0.75 4.49 4.82 1jc2A22 SER 94 HB2 0.02 -0.13 0.03 -0.04 3.95 3.83 1jc2A22 SER 94 HB3 0.02 0.13 0.06 -0.04 3.93 4.09 1jc2A22 GLU 95 H 0.04 0.24 0.15 -0.55 8.60 8.47 1jc2A22 GLU 95 HA 0.07 0.10 0.33 -0.75 4.29 4.04 1jc2A22 GLU 95 HB2 0.04 0.01 0.20 -0.04 2.09 2.29 1jc2A22 GLU 95 HB3 0.05 0.04 0.00 -0.04 1.99 2.04 1jc2A22 GLU 95 HG2 0.09 -0.01 0.05 -0.04 2.34 2.44 1jc2A22 GLU 95 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 1jc2A22 GLU 96 H 0.03 0.10 -0.24 -0.55 8.60 7.93 1jc2A22 GLU 96 HA 0.03 0.05 0.34 -0.75 4.29 3.96 1jc2A22 GLU 96 HB2 0.02 -0.08 0.07 -0.04 2.09 2.06 1jc2A22 GLU 96 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 1jc2A22 GLU 96 HG2 0.02 -0.04 0.06 -0.04 2.34 2.33 1jc2A22 GLU 96 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1jc2A22 GLU 97 H 0.02 0.10 -0.16 -0.55 8.60 8.01 1jc2A22 GLU 97 HA -0.00 0.04 0.37 -0.75 4.29 3.94 1jc2A22 GLU 97 HB2 0.03 0.07 0.16 -0.04 2.09 2.30 1jc2A22 GLU 97 HB3 0.02 0.05 0.04 -0.04 1.99 2.05 1jc2A22 GLU 97 HG2 0.01 -0.09 0.09 -0.04 2.34 2.31 1jc2A22 GLU 97 HG3 0.02 -0.01 0.10 -0.04 2.34 2.41 1jc2A22 LEU 98 H 0.03 0.36 -0.38 -0.55 8.37 7.84 1jc2A22 LEU 98 HA 0.01 0.07 0.50 -0.75 4.35 4.18 1jc2A22 LEU 98 HB2 0.05 0.02 0.11 -0.04 1.64 1.79 1jc2A22 LEU 98 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 1jc2A22 LEU 98 HG 0.11 -0.02 -0.13 -0.04 1.64 1.56 1jc2A22 LEU 98 HD13 0.11 0.01 -0.22 -0.04 0.93 0.78 1jc2A22 LEU 98 HD23 0.24 0.00 -0.09 -0.04 0.89 1.00 1jc2A22 ALA 99 H 0.03 0.87 0.16 -0.55 8.40 8.91 1jc2A22 ALA 99 HA -0.21 -0.03 0.36 -0.75 4.34 3.72 1jc2A22 ALA 99 HB3 0.18 -0.00 0.07 -0.04 1.41 1.63 1jc2A22 ASN 100 H -0.01 0.53 -0.22 -0.55 8.53 8.28 1jc2A22 ASN 100 HA -0.01 0.00 0.41 -0.75 4.76 4.40 1jc2A22 ASN 100 HB2 -0.03 0.14 0.08 -0.04 2.88 3.03 1jc2A22 ASN 100 HB3 -0.04 -0.01 -0.02 -0.04 2.79 2.68 1jc2A22 ASN 100 HD21 0.01 0.31 0.15 -0.04 7.03 7.46 1jc2A22 ASN 100 HD22 0.01 -0.07 0.00 -0.04 7.74 7.64 1jc2A22 CYS 101 H -0.08 0.31 -0.40 -0.55 8.50 7.79 1jc2A22 CYS 101 HA -0.24 0.00 0.38 -0.75 4.58 3.97 1jc2A22 CYS 101 HB2 -0.06 0.19 0.27 -0.04 2.97 3.34 1jc2A22 CYS 101 HB3 -0.20 -0.10 0.04 -0.04 2.97 2.67 1jc2A22 PHE 102 H -0.08 0.45 -0.50 -0.55 8.34 7.66 1jc2A22 PHE 102 HA -0.13 -0.02 0.31 -0.75 4.62 4.02 1jc2A22 PHE 102 HB2 -0.57 0.06 0.15 -0.04 3.15 2.75 1jc2A22 PHE 102 HB3 -0.28 -0.01 0.18 -0.04 3.06 2.91 1jc2A22 PHE 102 HD2 -0.30 0.03 -0.08 -0.04 7.28 6.89 1jc2A22 PHE 102 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.18 1jc2A22 PHE 102 HZ -0.10 0.03 -0.28 -0.04 7.32 6.93 1jc2A22 ARG 103 H 0.09 0.25 -0.07 -0.55 8.46 8.18 1jc2A22 ARG 103 HA -0.11 -0.05 0.33 -0.75 4.34 3.76 1jc2A22 ARG 103 HB2 0.03 0.00 0.14 -0.04 1.90 2.03 1jc2A22 ARG 103 HB3 -0.05 0.08 -0.05 -0.04 1.80 1.74 1jc2A22 ARG 103 HG2 -0.00 -0.05 0.09 -0.04 1.67 1.66 1jc2A22 ARG 103 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1jc2A22 ARG 103 HD2 -0.04 0.04 -0.12 -0.04 3.22 3.06 1jc2A22 ARG 103 HD3 -0.03 0.03 0.00 -0.04 3.22 3.18 1jc2A22 ILE 104 H -0.19 0.18 -0.72 -0.55 8.25 6.96 1jc2A22 ILE 104 HA -0.16 0.03 0.36 -0.75 4.18 3.66 1jc2A22 ILE 104 HB -0.58 0.22 0.20 -0.04 1.89 1.69 1jc2A22 ILE 104 HG12 -0.18 0.10 0.04 -0.04 1.49 1.41 1jc2A22 ILE 104 HG13 -0.21 -0.05 0.00 -0.04 1.21 0.91 1jc2A22 ILE 104 HG23 -0.29 -0.02 -0.06 -0.04 0.93 0.52 1jc2A22 ILE 104 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 1jc2A22 PHE 105 H -0.32 0.60 0.07 -0.55 8.34 8.13 1jc2A22 PHE 105 HA -0.05 0.01 0.39 -0.75 4.62 4.22 1jc2A22 PHE 105 HB2 -0.16 0.12 0.14 -0.04 3.15 3.22 1jc2A22 PHE 105 HB3 -0.02 -0.14 0.01 -0.04 3.06 2.87 1jc2A22 PHE 105 HD2 0.00 -0.02 -0.10 -0.04 7.28 7.12 1jc2A22 PHE 105 HE2 0.11 -0.01 -0.07 -0.04 7.38 7.37 1jc2A22 PHE 105 HZ 0.10 -0.00 -0.04 -0.04 7.32 7.33 1jc2A22 ASP 106 H -0.19 0.49 -0.50 -0.55 8.40 7.65 1jc2A22 ASP 106 HA -0.10 -0.04 0.63 -0.75 4.63 4.37 1jc2A22 ASP 106 HB2 -0.53 0.06 -0.03 -0.04 2.71 2.16 1jc2A22 ASP 106 HB3 -0.21 0.18 0.21 -0.04 2.70 2.83 1jc2A22 LYS 107 H -0.02 0.28 0.08 -0.55 8.42 8.21 1jc2A22 LYS 107 HA -0.03 0.19 0.41 -0.75 4.32 4.13 1jc2A22 LYS 107 HB2 -0.00 -0.00 0.16 -0.04 1.87 1.99 1jc2A22 LYS 107 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.69 1jc2A22 LYS 107 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.46 1jc2A22 LYS 107 HG3 -0.02 0.12 0.03 -0.04 1.46 1.56 1jc2A22 LYS 107 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 1jc2A22 LYS 107 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1jc2A22 LYS 107 HE2 0.02 0.11 0.02 -0.04 2.99 3.10 1jc2A22 LYS 107 HE3 0.02 -0.08 0.02 -0.04 2.99 2.92 1jc2A22 ASN 108 H -0.02 -0.04 -0.14 -0.55 8.53 7.79 1jc2A22 ASN 108 HA -0.01 0.21 0.63 -0.75 4.76 4.84 1jc2A22 ASN 108 HB2 0.01 0.06 0.03 -0.04 2.88 2.95 1jc2A22 ASN 108 HB3 0.00 -0.04 0.02 -0.04 2.79 2.73 1jc2A22 ASN 108 HD21 -0.00 -0.03 0.07 -0.04 7.03 7.02 1jc2A22 ASN 108 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1jc2A22 ALA 109 H -0.04 -0.02 -0.47 -0.55 8.40 7.32 1jc2A22 ALA 109 HA -0.06 -0.06 0.31 -0.75 4.34 3.78 1jc2A22 ALA 109 HB3 -0.02 0.09 -0.01 -0.04 1.41 1.43 1jc2A22 ASP 110 H -0.05 -0.02 0.03 -0.55 8.40 7.82 1jc2A22 ASP 110 HA 0.03 0.32 0.82 -0.75 4.63 5.04 1jc2A22 ASP 110 HB2 0.22 0.04 0.06 -0.04 2.71 2.99 1jc2A22 ASP 110 HB3 0.07 0.08 -0.09 -0.04 2.70 2.72 1jc2A22 GLY 111 H -0.12 -0.02 -0.01 -0.55 8.43 7.75 1jc2A22 GLY 111 HA2 -0.16 0.00 0.27 -0.51 4.01 3.62 1jc2A22 GLY 111 HA3 -0.85 0.20 0.56 -0.51 4.01 3.42 1jc2A22 PHE 112 H -0.09 -0.00 -0.45 -0.55 8.34 7.24 1jc2A22 PHE 112 HA 0.19 0.16 0.64 -0.75 4.62 4.85 1jc2A22 PHE 112 HB2 0.06 -0.03 -0.10 -0.04 3.15 3.04 1jc2A22 PHE 112 HB3 0.08 -0.00 -0.17 -0.04 3.06 2.93 1jc2A22 PHE 112 HD2 0.08 -0.07 -0.11 -0.04 7.28 7.13 1jc2A22 PHE 112 HE2 0.06 -0.02 0.00 -0.04 7.38 7.37 1jc2A22 PHE 112 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.29 1jc2A22 ILE 113 H 0.24 0.52 0.11 -0.55 8.25 8.57 1jc2A22 ILE 113 HA 0.03 0.03 0.65 -0.75 4.18 4.13 1jc2A22 ILE 113 HB 0.12 0.04 0.25 -0.04 1.89 2.26 1jc2A22 ILE 113 HG12 -0.13 0.04 -0.13 -0.04 1.49 1.22 1jc2A22 ILE 113 HG13 -0.11 -0.13 -0.13 -0.04 1.21 0.80 1jc2A22 ILE 113 HG23 -0.03 -0.00 -0.04 -0.04 0.93 0.81 1jc2A22 ILE 113 HD13 0.31 0.04 -0.05 -0.04 0.88 1.13 1jc2A22 ASP 114 H 0.03 0.09 0.23 -0.55 8.40 8.20 1jc2A22 ASP 114 HA 0.03 0.37 0.93 -0.75 4.63 5.20 1jc2A22 ASP 114 HB2 0.02 -0.07 0.25 -0.04 2.71 2.87 1jc2A22 ASP 114 HB3 0.05 0.15 0.07 -0.04 2.70 2.93 1jc2A22 ILE 115 H -0.00 0.29 0.21 -0.55 8.25 8.20 1jc2A22 ILE 115 HA -0.04 0.15 0.46 -0.75 4.18 4.00 1jc2A22 ILE 115 HB -0.02 0.07 0.10 -0.04 1.89 2.00 1jc2A22 ILE 115 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1jc2A22 ILE 115 HG13 -0.02 -0.05 -0.04 -0.04 1.21 1.05 1jc2A22 ILE 115 HG23 -0.01 0.02 0.03 -0.04 0.93 0.93 1jc2A22 ILE 115 HD13 -0.03 0.00 -0.19 -0.04 0.88 0.62 1jc2A22 GLU 116 H -0.00 0.10 -0.03 -0.55 8.60 8.12 1jc2A22 GLU 116 HA -0.00 0.09 0.39 -0.75 4.29 4.01 1jc2A22 GLU 116 HB2 0.01 -0.06 0.11 -0.04 2.09 2.11 1jc2A22 GLU 116 HB3 0.00 0.08 0.03 -0.04 1.99 2.06 1jc2A22 GLU 116 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 1jc2A22 GLU 116 HG3 0.00 0.03 0.08 -0.04 2.34 2.42 1jc2A22 GLU 117 H 0.00 0.04 -0.28 -0.55 8.60 7.81 1jc2A22 GLU 117 HA 0.01 0.06 0.41 -0.75 4.29 4.02 1jc2A22 GLU 117 HB2 -0.00 0.02 0.15 -0.04 2.09 2.22 1jc2A22 GLU 117 HB3 0.02 0.20 0.08 -0.04 1.99 2.24 1jc2A22 GLU 117 HG2 0.01 0.04 0.13 -0.04 2.34 2.47 1jc2A22 GLU 117 HG3 0.01 -0.07 0.09 -0.04 2.34 2.33 1jc2A22 LEU 118 H -0.03 0.24 -0.21 -0.55 8.37 7.82 1jc2A22 LEU 118 HA -0.05 0.04 0.36 -0.75 4.35 3.94 1jc2A22 LEU 118 HB2 -0.07 0.05 0.16 -0.04 1.64 1.74 1jc2A22 LEU 118 HB3 -0.06 -0.00 -0.03 -0.04 1.64 1.51 1jc2A22 LEU 118 HG -0.16 -0.01 0.06 -0.04 1.64 1.50 1jc2A22 LEU 118 HD13 -0.23 0.02 -0.03 -0.04 0.93 0.65 1jc2A22 LEU 118 HD23 -0.14 0.01 0.00 -0.04 0.89 0.72 1jc2A22 GLY 119 H -0.01 0.36 -0.45 -0.55 8.43 7.79 1jc2A22 GLY 119 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 1jc2A22 GLY 119 HA3 -0.00 0.03 0.35 -0.51 4.01 3.87 1jc2A22 GLU 120 H 0.01 0.34 0.08 -0.55 8.60 8.48 1jc2A22 GLU 120 HA 0.02 0.02 0.37 -0.75 4.29 3.94 1jc2A22 GLU 120 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1jc2A22 GLU 120 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 1jc2A22 GLU 120 HG2 0.02 0.14 0.26 -0.04 2.34 2.72 1jc2A22 GLU 120 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 1jc2A22 ILE 121 H 0.03 0.57 -0.15 -0.55 8.25 8.15 1jc2A22 ILE 121 HA 0.06 0.00 0.35 -0.75 4.18 3.83 1jc2A22 ILE 121 HB 0.04 0.01 0.19 -0.04 1.89 2.09 1jc2A22 ILE 121 HG12 0.11 0.00 0.07 -0.04 1.49 1.63 1jc2A22 ILE 121 HG13 0.06 0.04 0.13 -0.04 1.21 1.40 1jc2A22 ILE 121 HG23 0.18 -0.01 -0.14 -0.04 0.93 0.92 1jc2A22 ILE 121 HD13 0.18 0.02 -0.10 -0.04 0.88 0.93 1jc2A22 LEU 122 H 0.02 0.59 -0.09 -0.55 8.37 8.35 1jc2A22 LEU 122 HA 0.04 -0.00 0.48 -0.75 4.35 4.11 1jc2A22 LEU 122 HB2 0.00 0.33 0.28 -0.04 1.64 2.21 1jc2A22 LEU 122 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 1jc2A22 LEU 122 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 1jc2A22 LEU 122 HD13 -0.04 0.00 0.02 -0.04 0.93 0.86 1jc2A22 LEU 122 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1jc2A22 ARG 123 H 0.03 0.72 0.10 -0.55 8.46 8.74 1jc2A22 ARG 123 HA 0.05 0.20 0.44 -0.75 4.34 4.28 1jc2A22 ARG 123 HB2 0.03 0.19 0.16 -0.04 1.90 2.23 1jc2A22 ARG 123 HB3 0.05 -0.05 -0.05 -0.04 1.80 1.71 1jc2A22 ARG 123 HG2 0.08 -0.04 0.04 -0.04 1.67 1.71 1jc2A22 ARG 123 HG3 0.05 -0.05 0.12 -0.04 1.67 1.75 1jc2A22 ARG 123 HD2 0.02 -0.04 -0.27 -0.04 3.22 2.88 1jc2A22 ARG 123 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.11 1jc2A22 ALA 124 H 0.03 0.88 -0.28 -0.55 8.40 8.48 1jc2A22 ALA 124 HA 0.03 -0.07 0.34 -0.75 4.34 3.89 1jc2A22 ALA 124 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1jc2A22 THR 125 H 0.02 0.44 -0.27 -0.55 8.28 7.92 1jc2A22 THR 125 HA 0.01 -0.02 0.38 -0.75 4.39 4.00 1jc2A22 THR 125 HB 0.00 -0.10 0.12 -0.04 4.32 4.30 1jc2A22 THR 125 HG23 0.03 -0.02 0.15 -0.04 1.22 1.34 1jc2A22 GLY 126 H 0.01 0.58 -0.54 -0.55 8.43 7.93 1jc2A22 GLY 126 HA2 0.01 0.00 0.30 -0.51 4.01 3.82 1jc2A22 GLY 126 HA3 -0.03 0.13 0.87 -0.51 4.01 4.47 1jc2A22 GLU 127 H -0.06 0.11 -0.20 -0.55 8.60 7.90 1jc2A22 GLU 127 HA -0.29 0.04 0.48 -0.75 4.29 3.76 1jc2A22 GLU 127 HB2 -0.04 0.03 0.06 -0.04 2.09 2.10 1jc2A22 GLU 127 HB3 -0.07 -0.04 -0.05 -0.04 1.99 1.79 1jc2A22 GLU 127 HG2 -0.07 0.02 -0.11 -0.04 2.34 2.14 1jc2A22 GLU 127 HG3 -0.04 0.01 -0.03 -0.04 2.34 2.25 1jc2A22 HIS 128 H -0.40 0.14 0.10 -0.55 8.41 7.71 1jc2A22 HIS 128 HA -0.00 0.16 0.55 -0.75 4.63 4.59 1jc2A22 HIS 128 HB2 -0.00 -0.05 0.21 -0.04 3.26 3.38 1jc2A22 HIS 128 HB3 -0.00 -0.01 0.11 -0.04 3.20 3.25 1jc2A22 HIS 128 HD2 0.00 0.05 -0.23 -0.04 6.97 6.75 1jc2A22 HIS 128 HE1 0.00 -0.03 0.04 -0.04 7.75 7.71 1jc2A22 VAL 129 H 0.04 0.44 -0.18 -0.55 8.24 8.00 1jc2A22 VAL 129 HA 0.02 -0.00 0.35 -0.75 4.13 3.74 1jc2A22 VAL 129 HB 0.01 0.01 0.02 -0.04 2.12 2.13 1jc2A22 VAL 129 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 1jc2A22 VAL 129 HG23 0.00 0.06 -0.11 -0.04 0.95 0.86 1jc2A22 ILE 130 H 0.01 0.11 0.18 -0.55 8.25 8.01 1jc2A22 ILE 130 HA 0.01 0.17 0.62 -0.75 4.18 4.23 1jc2A22 ILE 130 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 1jc2A22 ILE 130 HG12 0.00 0.01 0.20 -0.04 1.49 1.65 1jc2A22 ILE 130 HG13 -0.00 -0.27 -0.03 -0.04 1.21 0.87 1jc2A22 ILE 130 HG23 0.02 0.07 0.04 -0.04 0.93 1.02 1jc2A22 ILE 130 HD13 0.00 0.05 0.03 -0.04 0.88 0.92 1jc2A22 GLU 131 H 0.00 0.26 0.17 -0.55 8.60 8.48 1jc2A22 GLU 131 HA -0.01 0.05 0.32 -0.75 4.29 3.90 1jc2A22 GLU 131 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 1jc2A22 GLU 131 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1jc2A22 GLU 131 HG2 -0.00 0.03 0.15 -0.04 2.34 2.47 1jc2A22 GLU 131 HG3 -0.01 0.05 0.05 -0.04 2.34 2.40 1jc2A22 GLU 132 H -0.00 0.07 -0.44 -0.55 8.60 7.68 1jc2A22 GLU 132 HA -0.01 0.05 0.30 -0.75 4.29 3.87 1jc2A22 GLU 132 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.03 1jc2A22 GLU 132 HB3 -0.01 0.07 -0.06 -0.04 1.99 1.95 1jc2A22 GLU 132 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1jc2A22 GLU 132 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1jc2A22 ASP 133 H -0.01 0.54 -0.33 -0.55 8.40 8.05 1jc2A22 ASP 133 HA -0.02 0.11 0.61 -0.75 4.63 4.58 1jc2A22 ASP 133 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 1jc2A22 ASP 133 HB3 -0.02 0.02 -0.04 -0.04 2.70 2.63 1jc2A22 ILE 134 H -0.02 0.24 -0.03 -0.55 8.25 7.89 1jc2A22 ILE 134 HA -0.05 0.04 0.32 -0.75 4.18 3.73 1jc2A22 ILE 134 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 1jc2A22 ILE 134 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 1jc2A22 ILE 134 HG13 -0.01 0.03 -0.20 -0.04 1.21 0.99 1jc2A22 ILE 134 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1jc2A22 ILE 134 HD13 -0.01 0.05 -0.15 -0.04 0.88 0.73 1jc2A22 GLU 135 H -0.02 0.89 -0.30 -0.55 8.60 8.61 1jc2A22 GLU 135 HA -0.03 -0.04 0.36 -0.75 4.29 3.82 1jc2A22 GLU 135 HB2 -0.02 0.17 -0.00 -0.04 2.09 2.19 1jc2A22 GLU 135 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 1jc2A22 GLU 135 HG2 -0.02 -0.11 -0.07 -0.04 2.34 2.10 1jc2A22 GLU 135 HG3 -0.01 -0.03 -0.45 -0.04 2.34 1.80 1jc2A22 ASP 136 H -0.03 0.33 -0.31 -0.55 8.40 7.84 1jc2A22 ASP 136 HA -0.03 -0.00 0.37 -0.75 4.63 4.22 1jc2A22 ASP 136 HB2 -0.02 0.03 0.20 -0.04 2.71 2.88 1jc2A22 ASP 136 HB3 -0.03 0.26 0.25 -0.04 2.70 3.13 1jc2A22 LEU 137 H -0.06 0.35 -0.17 -0.55 8.37 7.95 1jc2A22 LEU 137 HA -0.09 0.06 0.30 -0.75 4.35 3.87 1jc2A22 LEU 137 HB2 -0.11 0.16 0.09 -0.04 1.64 1.75 1jc2A22 LEU 137 HB3 -0.19 -0.04 -0.05 -0.04 1.64 1.32 1jc2A22 LEU 137 HG -0.08 0.03 0.03 -0.04 1.64 1.58 1jc2A22 LEU 137 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 1jc2A22 LEU 137 HD23 -0.11 0.01 -0.03 -0.04 0.89 0.71 1jc2A22 MET 138 H -0.07 0.32 -0.45 -0.55 8.47 7.72 1jc2A22 MET 138 HA -0.07 -0.09 0.34 -0.75 4.52 3.96 1jc2A22 MET 138 HB2 -0.05 -0.04 0.05 -0.04 2.15 2.06 1jc2A22 MET 138 HB3 -0.04 0.29 0.17 -0.04 2.03 2.41 1jc2A22 MET 138 HG2 -0.02 0.03 -0.11 -0.04 2.63 2.49 1jc2A22 MET 138 HG3 -0.02 -0.09 -0.06 -0.04 2.56 2.35 1jc2A22 MET 138 HE3 -0.03 0.00 -0.25 -0.04 2.10 1.79 1jc2A22 LYS 139 H -0.04 0.52 -0.10 -0.55 8.42 8.25 1jc2A22 LYS 139 HA -0.02 -0.02 0.40 -0.75 4.32 3.93 1jc2A22 LYS 139 HB2 -0.02 0.17 0.26 -0.04 1.87 2.23 1jc2A22 LYS 139 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.71 1jc2A22 LYS 139 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.40 1jc2A22 LYS 139 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1jc2A22 LYS 139 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1jc2A22 LYS 139 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1jc2A22 LYS 139 HE2 -0.02 0.13 -0.33 -0.04 2.99 2.73 1jc2A22 LYS 139 HE3 -0.02 -0.02 -0.16 -0.04 2.99 2.75 1jc2A22 ASP 140 H -0.03 0.47 -0.04 -0.55 8.40 8.25 1jc2A22 ASP 140 HA -0.01 0.02 0.35 -0.75 4.63 4.23 1jc2A22 ASP 140 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.68 1jc2A22 ASP 140 HB3 -0.04 0.03 -0.00 -0.04 2.70 2.64 1jc2A22 SER 141 H -0.05 0.30 -0.50 -0.55 8.46 7.67 1jc2A22 SER 141 HA -0.01 0.15 0.59 -0.75 4.49 4.46 1jc2A22 SER 141 HB2 -0.11 0.29 0.08 -0.04 3.95 4.16 1jc2A22 SER 141 HB3 -0.06 -0.19 0.07 -0.04 3.93 3.71 1jc2A22 ASP 142 H -0.02 0.39 0.09 -0.55 8.40 8.31 1jc2A22 ASP 142 HA 0.02 -0.16 0.38 -0.75 4.63 4.12 1jc2A22 ASP 142 HB2 -0.01 0.12 0.18 -0.04 2.71 2.96 1jc2A22 ASP 142 HB3 -0.00 0.13 0.21 -0.04 2.70 3.00 1jc2A22 LYS 143 H 0.03 -0.07 0.36 -0.55 8.42 8.19 1jc2A22 LYS 143 HA 0.01 0.27 0.72 -0.75 4.32 4.56 1jc2A22 LYS 143 HB2 0.03 0.18 0.13 -0.04 1.87 2.17 1jc2A22 LYS 143 HB3 0.03 -0.20 0.20 -0.04 1.79 1.79 1jc2A22 LYS 143 HG2 0.02 -0.07 -0.01 -0.04 1.46 1.37 1jc2A22 LYS 143 HG3 0.02 -0.01 -0.22 -0.04 1.46 1.21 1jc2A22 LYS 143 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1jc2A22 LYS 143 HD3 0.01 0.09 0.12 -0.04 1.68 1.86 1jc2A22 LYS 143 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 1jc2A22 LYS 143 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1jc2A22 ASN 144 H 0.02 -0.03 0.08 -0.55 8.53 8.05 1jc2A22 ASN 144 HA 0.01 0.25 0.73 -0.75 4.76 5.00 1jc2A22 ASN 144 HB2 0.01 0.07 0.12 -0.04 2.88 3.04 1jc2A22 ASN 144 HB3 0.02 -0.05 0.04 -0.04 2.79 2.76 1jc2A22 ASN 144 HD21 0.04 -0.12 0.08 -0.04 7.03 6.99 1jc2A22 ASN 144 HD22 0.04 0.04 -0.05 -0.04 7.74 7.72 1jc2A22 ASN 145 H 0.01 0.12 -0.65 -0.55 8.53 7.47 1jc2A22 ASN 145 HA -0.00 -0.03 0.28 -0.75 4.76 4.26 1jc2A22 ASN 145 HB2 -0.00 0.21 -0.09 -0.04 2.88 2.95 1jc2A22 ASN 145 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.78 1jc2A22 ASN 145 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 1jc2A22 ASN 145 HD22 -0.00 0.04 -0.05 -0.04 7.74 7.69 1jc2A22 ASP 146 H 0.00 -0.02 0.05 -0.55 8.40 7.89 1jc2A22 ASP 146 HA -0.02 0.30 0.79 -0.75 4.63 4.94 1jc2A22 ASP 146 HB2 -0.05 0.05 0.08 -0.04 2.71 2.74 1jc2A22 ASP 146 HB3 -0.01 0.08 -0.30 -0.04 2.70 2.43 1jc2A22 GLY 147 H -0.00 0.04 0.06 -0.55 8.43 7.98 1jc2A22 GLY 147 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1jc2A22 GLY 147 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 1jc2A22 ARG 148 H 0.02 -0.06 -0.58 -0.55 8.46 7.29 1jc2A22 ARG 148 HA 0.05 0.25 0.78 -0.75 4.34 4.66 1jc2A22 ARG 148 HB2 0.03 0.03 -0.22 -0.04 1.90 1.70 1jc2A22 ARG 148 HB3 0.18 -0.08 -0.31 -0.04 1.80 1.55 1jc2A22 ARG 148 HG2 0.11 -0.08 -0.47 -0.04 1.67 1.18 1jc2A22 ARG 148 HG3 0.03 0.22 -0.49 -0.04 1.67 1.40 1jc2A22 ARG 148 HD2 -0.06 0.12 -0.14 -0.04 3.22 3.10 1jc2A22 ARG 148 HD3 0.05 -0.04 -0.18 -0.04 3.22 3.02 1jc2A22 ILE 149 H 0.08 1.00 0.30 -0.55 8.25 9.08 1jc2A22 ILE 149 HA 0.08 0.01 0.66 -0.75 4.18 4.17 1jc2A22 ILE 149 HB 0.01 0.03 0.16 -0.04 1.89 2.05 1jc2A22 ILE 149 HG12 -0.13 0.09 -0.12 -0.04 1.49 1.29 1jc2A22 ILE 149 HG13 -0.02 -0.06 -0.16 -0.04 1.21 0.92 1jc2A22 ILE 149 HG23 0.06 0.02 -0.16 -0.04 0.93 0.81 1jc2A22 ILE 149 HD13 -0.12 0.01 -0.16 -0.04 0.88 0.57 1jc2A22 ASP 150 H 0.16 0.06 0.11 -0.55 8.40 8.18 1jc2A22 ASP 150 HA 0.30 0.26 0.63 -0.75 4.63 5.06 1jc2A22 ASP 150 HB2 0.20 -0.04 0.22 -0.04 2.71 3.04 1jc2A22 ASP 150 HB3 0.22 0.13 0.07 -0.04 2.70 3.07 1jc2A22 PHE 151 H 0.19 0.19 0.15 -0.55 8.34 8.33 1jc2A22 PHE 151 HA -0.09 0.14 0.43 -0.75 4.62 4.34 1jc2A22 PHE 151 HB2 -0.23 0.06 0.18 -0.04 3.15 3.12 1jc2A22 PHE 151 HB3 -0.08 -0.04 0.14 -0.04 3.06 3.04 1jc2A22 PHE 151 HD2 -0.21 -0.01 -0.06 -0.04 7.28 6.95 1jc2A22 PHE 151 HE2 -0.16 0.00 -0.00 -0.04 7.38 7.18 1jc2A22 PHE 151 HZ -0.13 -0.02 0.03 -0.04 7.32 7.16 1jc2A22 ASP 152 H 0.20 0.09 0.02 -0.55 8.40 8.17 1jc2A22 ASP 152 HA 0.14 0.09 0.38 -0.75 4.63 4.48 1jc2A22 ASP 152 HB2 0.09 -0.06 0.17 -0.04 2.71 2.87 1jc2A22 ASP 152 HB3 0.08 0.09 0.01 -0.04 2.70 2.84 1jc2A22 GLU 153 H 0.14 -0.02 -0.19 -0.55 8.60 7.98 1jc2A22 GLU 153 HA 0.08 0.19 0.35 -0.75 4.29 4.15 1jc2A22 GLU 153 HB2 0.13 -0.17 0.02 -0.04 2.09 2.03 1jc2A22 GLU 153 HB3 0.05 0.06 -0.23 -0.04 1.99 1.83 1jc2A22 GLU 153 HG2 0.05 0.29 0.19 -0.04 2.34 2.83 1jc2A22 GLU 153 HG3 0.09 -0.08 0.11 -0.04 2.34 2.42 1jc2A22 PHE 154 H 0.29 0.29 -0.52 -0.55 8.34 7.85 1jc2A22 PHE 154 HA 0.03 -0.00 0.29 -0.75 4.62 4.18 1jc2A22 PHE 154 HB2 0.09 0.28 0.10 -0.04 3.15 3.58 1jc2A22 PHE 154 HB3 0.07 0.00 0.12 -0.04 3.06 3.21 1jc2A22 PHE 154 HD2 0.10 0.01 -0.25 -0.04 7.28 7.10 1jc2A22 PHE 154 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 1jc2A22 PHE 154 HZ -0.42 0.02 -0.08 -0.04 7.32 6.79 1jc2A22 LEU 155 H 0.34 0.45 -0.05 -0.55 8.37 8.56 1jc2A22 LEU 155 HA 0.24 -0.03 0.29 -0.75 4.35 4.09 1jc2A22 LEU 155 HB2 0.18 0.12 0.22 -0.04 1.64 2.12 1jc2A22 LEU 155 HB3 0.13 -0.04 0.00 -0.04 1.64 1.69 1jc2A22 LEU 155 HG 0.33 0.12 0.08 -0.04 1.64 2.12 1jc2A22 LEU 155 HD13 0.17 -0.03 -0.02 -0.04 0.93 1.01 1jc2A22 LEU 155 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.96 1jc2A22 LYS 156 H 0.12 0.44 -0.07 -0.55 8.42 8.36 1jc2A22 LYS 156 HA 0.06 -0.06 0.34 -0.75 4.32 3.90 1jc2A22 LYS 156 HB2 0.07 0.02 0.10 -0.04 1.87 2.01 1jc2A22 LYS 156 HB3 0.04 0.17 0.02 -0.04 1.79 1.97 1jc2A22 LYS 156 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 1jc2A22 LYS 156 HG3 0.04 -0.09 0.02 -0.04 1.46 1.39 1jc2A22 LYS 156 HD2 0.03 0.10 0.00 -0.04 1.69 1.77 1jc2A22 LYS 156 HD3 0.02 0.03 -0.02 -0.04 1.68 1.68 1jc2A22 LYS 156 HE2 0.02 -0.07 0.00 -0.04 2.99 2.91 1jc2A22 LYS 156 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 1jc2A22 MET 157 H 0.05 0.52 -0.30 -0.55 8.47 8.19 1jc2A22 MET 157 HA -0.01 0.04 0.34 -0.75 4.52 4.13 1jc2A22 MET 157 HB2 -0.08 -0.07 -0.10 -0.04 2.15 1.86 1jc2A22 MET 157 HB3 -0.05 0.25 0.14 -0.04 2.03 2.33 1jc2A22 MET 157 HG2 -0.19 0.13 0.08 -0.04 2.63 2.60 1jc2A22 MET 157 HG3 -0.12 -0.03 -0.42 -0.04 2.56 1.95 1jc2A22 MET 157 HE3 -1.14 -0.02 -0.04 -0.04 2.10 0.86 1jc2A22 MET 158 H 0.08 0.61 -0.02 -0.55 8.47 8.59 1jc2A22 MET 158 HA 0.03 0.05 0.52 -0.75 4.52 4.37 1jc2A22 MET 158 HB2 0.24 0.08 0.05 -0.04 2.15 2.48 1jc2A22 MET 158 HB3 0.15 -0.12 0.07 -0.04 2.03 2.09 1jc2A22 MET 158 HG2 -0.04 0.01 -0.12 -0.04 2.63 2.43 1jc2A22 MET 158 HG3 0.24 -0.06 -0.05 -0.04 2.56 2.66 1jc2A22 MET 158 HE3 0.05 0.02 0.06 -0.04 2.10 2.19 1jc2A22 GLU 159 H 0.06 0.32 -0.68 -0.55 8.60 7.75 1jc2A22 GLU 159 HA 0.06 -0.11 0.51 -0.75 4.29 4.00 1jc2A22 GLU 159 HB2 0.06 -0.06 -0.09 -0.04 2.09 1.96 1jc2A22 GLU 159 HB3 0.04 0.31 0.16 -0.04 1.99 2.46 1jc2A22 GLU 159 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.26 1jc2A22 GLU 159 HG3 0.03 0.04 -0.28 -0.04 2.34 2.10 1jc2A22 GLY 160 H 0.03 0.06 0.15 -0.55 8.43 8.13 1jc2A22 GLY 160 HA2 0.02 -0.06 0.32 -0.51 4.01 3.78 1jc2A22 GLY 160 HA3 0.02 0.10 0.43 -0.51 4.01 4.05 1jc2A22 VAL 161 H 0.03 0.10 -0.29 -0.55 8.24 7.53 1jc2A22 VAL 161 HA 0.02 0.19 0.68 -0.75 4.13 4.26 1jc2A22 VAL 161 HB 0.04 0.01 0.14 -0.04 2.12 2.27 1jc2A22 VAL 161 HG13 0.02 -0.03 0.02 -0.04 0.97 0.94 1jc2A22 VAL 161 HG23 0.02 0.00 -0.30 -0.04 0.95 0.63 1jc2A22 GLN 162 H 0.02 0.33 -0.33 -0.55 8.47 7.94 1jc2A22 GLN 162 HA 0.02 0.42 0.79 -0.75 4.36 4.83 1jc2A22 GLN 162 HB2 0.01 0.00 0.01 -0.04 2.15 2.13 1jc2A22 GLN 162 HB3 0.01 -0.01 0.01 -0.04 2.02 2.00 1jc2A22 GLN 162 HG2 0.02 -0.13 -0.70 -0.04 2.40 1.55 1jc2A22 GLN 162 HG3 0.02 -0.03 -0.13 -0.04 2.39 2.21 1jc2A22 GLN 162 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 1jc2A22 GLN 162 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59