============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 12 1.000 2.617 -19.168 -34.438 -99.200 -91.000 TYR 29 0.840 11.635 -16.156 -35.515 -99.200 -91.000 PHE 44 1.000 20.992 -9.380 -31.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wpjE1 THR 87 HA 0.00 -0.17 0.21 -0.75 4.39 3.68 2wpjE1 THR 87 HB 0.00 -0.17 0.03 -0.04 4.32 4.13 2wpjE1 THR 87 HG23 0.00 0.07 0.10 -0.04 1.22 1.35 2wpjE1 CYS 88 H 0.01 0.11 0.01 -0.55 8.50 8.08 2wpjE1 CYS 88 HA 0.01 0.14 0.15 -0.75 4.58 4.14 2wpjE1 CYS 88 HB2 0.01 -0.03 -0.08 -0.04 2.97 2.82 2wpjE1 CYS 88 HB3 0.02 0.02 -0.07 -0.04 2.97 2.90 2wpjE1 ASN 89 H 0.01 0.01 -0.72 -0.55 8.53 7.28 2wpjE1 ASN 89 HA 0.01 0.05 0.29 -0.75 4.76 4.35 2wpjE1 ASN 89 HB2 0.00 0.00 -0.01 -0.04 2.88 2.84 2wpjE1 ASN 89 HB3 0.00 0.04 -0.14 -0.04 2.79 2.65 2wpjE1 ASN 89 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 2wpjE1 ASN 89 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 2wpjE1 ILE 90 H 0.00 0.32 -0.18 -0.55 8.25 7.84 2wpjE1 ILE 90 HA 0.00 0.16 0.93 -0.75 4.18 4.52 2wpjE1 ILE 90 HB 0.00 0.05 -0.02 -0.04 1.89 1.88 2wpjE1 ILE 90 HG12 0.00 -0.10 -0.01 -0.04 1.49 1.35 2wpjE1 ILE 90 HG13 0.00 0.07 -0.01 -0.04 1.21 1.22 2wpjE1 ILE 90 HG23 0.00 0.00 -0.01 -0.04 0.93 0.89 2wpjE1 ILE 90 HD13 0.00 0.02 -0.13 -0.04 0.88 0.73 2wpjE1 LYS 91 H 0.00 0.19 0.13 -0.55 8.42 8.19 2wpjE1 LYS 91 HA 0.00 0.06 0.31 -0.75 4.32 3.94 2wpjE1 LYS 91 HB2 -0.00 -0.02 -0.05 -0.04 1.87 1.76 2wpjE1 LYS 91 HB3 -0.00 0.10 -0.11 -0.04 1.79 1.74 2wpjE1 LYS 91 HG2 -0.00 0.01 0.13 -0.04 1.46 1.55 2wpjE1 LYS 91 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2wpjE1 LYS 91 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2wpjE1 LYS 91 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 2wpjE1 LYS 91 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2wpjE1 LYS 91 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2wpjE1 ASN 92 H 0.01 0.14 -0.51 -0.55 8.53 7.61 2wpjE1 ASN 92 HA 0.01 0.18 0.23 -0.75 4.76 4.44 2wpjE1 ASN 92 HB2 0.01 -0.08 -0.20 -0.04 2.88 2.57 2wpjE1 ASN 92 HB3 0.00 0.17 0.04 -0.04 2.79 2.96 2wpjE1 ASN 92 HD21 0.05 0.20 -0.18 -0.04 7.03 7.05 2wpjE1 ASN 92 HD22 -0.00 0.41 -0.14 -0.04 7.74 7.97 2wpjE1 GLY 93 H 0.01 0.53 -0.35 -0.55 8.43 8.07 2wpjE1 GLY 93 HA2 0.00 0.16 0.22 -0.51 4.01 3.87 2wpjE1 GLY 93 HA3 0.01 -0.04 0.24 -0.51 4.01 3.70 2wpjE1 ARG 94 H -0.00 0.49 -0.52 -0.55 8.46 7.88 2wpjE1 ARG 94 HA -0.01 0.03 0.19 -0.75 4.34 3.81 2wpjE1 ARG 94 HB2 -0.00 0.28 -0.05 -0.04 1.90 2.09 2wpjE1 ARG 94 HB3 -0.01 -0.10 0.18 -0.04 1.80 1.82 2wpjE1 ARG 94 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2wpjE1 ARG 94 HG3 -0.00 -0.01 -0.21 -0.04 1.67 1.40 2wpjE1 ARG 94 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.13 2wpjE1 ARG 94 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2wpjE1 CYS 95 H -0.01 0.45 -0.34 -0.55 8.50 8.06 2wpjE1 CYS 95 HA -0.02 0.10 0.67 -0.75 4.58 4.58 2wpjE1 CYS 95 HB2 0.00 0.11 -0.13 -0.04 2.97 2.91 2wpjE1 CYS 95 HB3 -0.02 -0.06 -0.20 -0.04 2.97 2.65 2wpjE1 GLU 96 H -0.06 0.63 0.14 -0.55 8.60 8.75 2wpjE1 GLU 96 HA -0.06 0.06 0.31 -0.75 4.29 3.84 2wpjE1 GLU 96 HB2 -0.07 -0.05 0.10 -0.04 2.09 2.04 2wpjE1 GLU 96 HB3 -0.12 -0.05 0.12 -0.04 1.99 1.90 2wpjE1 GLU 96 HG2 -0.13 0.04 -0.05 -0.04 2.34 2.16 2wpjE1 GLU 96 HG3 -0.07 0.02 0.06 -0.04 2.34 2.31 2wpjE1 GLN 97 H -0.17 0.09 -0.22 -0.55 8.47 7.63 2wpjE1 GLN 97 HA -0.24 0.23 1.01 -0.75 4.36 4.60 2wpjE1 GLN 97 HB2 -0.56 0.11 0.24 -0.04 2.15 1.90 2wpjE1 GLN 97 HB3 -1.32 -0.05 0.08 -0.04 2.02 0.68 2wpjE1 GLN 97 HG2 -0.38 0.09 -0.05 -0.04 2.40 2.01 2wpjE1 GLN 97 HG3 -0.33 -0.07 -0.33 -0.04 2.39 1.62 2wpjE1 GLN 97 HE21 -1.21 0.02 -0.09 -0.04 6.97 5.65 2wpjE1 GLN 97 HE22 -0.52 0.06 -0.08 -0.04 7.69 7.11 2wpjE1 PHE 98 H -0.29 0.50 0.25 -0.55 8.34 8.25 2wpjE1 PHE 98 HA -0.02 0.22 0.90 -0.75 4.62 4.97 2wpjE1 PHE 98 HB2 -0.01 -0.07 -0.08 -0.04 3.15 2.95 2wpjE1 PHE 98 HB3 -0.01 0.05 -0.02 -0.04 3.06 3.04 2wpjE1 PHE 98 HD2 -0.01 0.10 -0.34 -0.04 7.28 6.98 2wpjE1 PHE 98 HE2 -0.02 0.01 -0.21 -0.04 7.38 7.12 2wpjE1 PHE 98 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.18 2wpjE1 CYS 99 H 0.13 0.21 0.21 -0.55 8.50 8.51 2wpjE1 CYS 99 HA 0.05 0.22 0.84 -0.75 4.58 4.94 2wpjE1 CYS 99 HB2 0.04 0.24 -0.10 -0.04 2.97 3.11 2wpjE1 CYS 99 HB3 0.04 -0.08 0.01 -0.04 2.97 2.90 2wpjE1 LYS 100 H 0.03 0.36 0.20 -0.55 8.42 8.46 2wpjE1 LYS 100 HA 0.02 0.08 0.78 -0.75 4.32 4.44 2wpjE1 LYS 100 HB2 0.03 0.00 -0.20 -0.04 1.87 1.66 2wpjE1 LYS 100 HB3 0.02 0.02 -0.00 -0.04 1.79 1.79 2wpjE1 LYS 100 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 2wpjE1 LYS 100 HG3 0.01 -0.01 0.09 -0.04 1.46 1.51 2wpjE1 LYS 100 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 2wpjE1 LYS 100 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2wpjE1 LYS 100 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2wpjE1 LYS 100 HE3 0.03 0.02 -0.14 -0.04 2.99 2.86 2wpjE1 ASN 101 H 0.01 0.10 0.11 -0.55 8.53 8.20 2wpjE1 ASN 101 HA 0.01 0.23 0.46 -0.75 4.76 4.70 2wpjE1 ASN 101 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 2wpjE1 ASN 101 HB3 0.00 -0.02 0.08 -0.04 2.79 2.82 2wpjE1 ASN 101 HD21 0.00 -0.15 -0.04 -0.04 7.03 6.81 2wpjE1 ASN 101 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 2wpjE1 SER 102 H 0.01 0.28 -0.31 -0.55 8.46 7.89 2wpjE1 SER 102 HA 0.01 0.02 0.50 -0.75 4.49 4.27 2wpjE1 SER 102 HB2 0.01 0.11 -0.15 -0.04 3.95 3.88 2wpjE1 SER 102 HB3 0.01 0.02 -0.28 -0.04 3.93 3.64 2wpjE1 ALA 103 H 0.00 0.12 0.07 -0.55 8.40 8.04 2wpjE1 ALA 103 HA 0.00 0.00 0.37 -0.75 4.34 3.96 2wpjE1 ALA 103 HB3 0.00 0.09 0.02 -0.04 1.41 1.48 2wpjE1 ASP 104 H 0.00 0.02 0.01 -0.55 8.40 7.89 2wpjE1 ASP 104 HA 0.00 -0.05 0.38 -0.75 4.63 4.20 2wpjE1 ASP 104 HB2 0.00 0.21 -0.08 -0.04 2.71 2.80 2wpjE1 ASP 104 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 2wpjE1 ASN 105 H 0.00 0.02 0.01 -0.55 8.53 8.02 2wpjE1 ASN 105 HA 0.00 -0.04 0.31 -0.75 4.76 4.29 2wpjE1 ASN 105 HB2 0.00 0.30 0.15 -0.04 2.88 3.28 2wpjE1 ASN 105 HB3 0.00 0.01 0.21 -0.04 2.79 2.98 2wpjE1 ASN 105 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.88 2wpjE1 ASN 105 HD22 0.00 0.10 -0.10 -0.04 7.74 7.70 2wpjE1 LYS 106 H 0.00 -0.14 -0.89 -0.55 8.42 6.84 2wpjE1 LYS 106 HA 0.00 0.19 0.65 -0.75 4.32 4.41 2wpjE1 LYS 106 HB2 0.00 0.18 0.07 -0.04 1.87 2.08 2wpjE1 LYS 106 HB3 0.01 0.10 0.34 -0.04 1.79 2.20 2wpjE1 LYS 106 HG2 0.00 -0.04 0.12 -0.04 1.46 1.50 2wpjE1 LYS 106 HG3 0.00 0.02 0.14 -0.04 1.46 1.58 2wpjE1 LYS 106 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2wpjE1 LYS 106 HD3 0.00 0.06 0.05 -0.04 1.68 1.75 2wpjE1 LYS 106 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 2wpjE1 LYS 106 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2wpjE1 VAL 107 H 0.01 0.33 0.25 -0.55 8.24 8.27 2wpjE1 VAL 107 HA 0.01 0.04 0.57 -0.75 4.13 4.00 2wpjE1 VAL 107 HB 0.01 0.04 -0.59 -0.04 2.12 1.53 2wpjE1 VAL 107 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 2wpjE1 VAL 107 HG23 0.01 0.07 -0.14 -0.04 0.95 0.84 2wpjE1 VAL 108 H 0.02 0.36 0.21 -0.55 8.24 8.28 2wpjE1 VAL 108 HA 0.01 0.14 0.71 -0.75 4.13 4.24 2wpjE1 VAL 108 HB 0.01 0.01 -0.12 -0.04 2.12 1.98 2wpjE1 VAL 108 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 2wpjE1 VAL 108 HG23 0.02 0.03 -0.00 -0.04 0.95 0.95 2wpjE1 CYS 109 H 0.01 0.25 0.20 -0.55 8.50 8.41 2wpjE1 CYS 109 HA 0.03 0.25 0.94 -0.75 4.58 5.05 2wpjE1 CYS 109 HB2 -0.00 0.17 0.17 -0.04 2.97 3.27 2wpjE1 CYS 109 HB3 -0.02 -0.05 0.14 -0.04 2.97 3.00 2wpjE1 SER 110 H 0.05 0.59 0.34 -0.55 8.46 8.90 2wpjE1 SER 110 HA 0.03 0.16 0.75 -0.75 4.49 4.68 2wpjE1 SER 110 HB2 0.13 -0.02 0.10 -0.04 3.95 4.11 2wpjE1 SER 110 HB3 0.08 0.07 -0.15 -0.04 3.93 3.88 2wpjE1 CYS 111 H 0.06 0.27 0.14 -0.55 8.50 8.42 2wpjE1 CYS 111 HA -0.43 0.11 0.88 -0.75 4.58 4.39 2wpjE1 CYS 111 HB2 0.03 0.10 -0.32 -0.04 2.97 2.74 2wpjE1 CYS 111 HB3 -0.12 -0.02 -0.06 -0.04 2.97 2.72 2wpjE1 THR 112 H -0.24 0.11 0.06 -0.55 8.28 7.66 2wpjE1 THR 112 HA 0.30 0.11 0.53 -0.75 4.39 4.57 2wpjE1 THR 112 HB 0.17 0.00 0.06 -0.04 4.32 4.51 2wpjE1 THR 112 HG23 0.06 0.06 -0.15 -0.04 1.22 1.15 2wpjE1 GLU 113 H 0.15 0.09 0.15 -0.55 8.60 8.43 2wpjE1 GLU 113 HA 0.09 0.06 0.39 -0.75 4.29 4.08 2wpjE1 GLU 113 HB2 0.08 0.02 0.15 -0.04 2.09 2.30 2wpjE1 GLU 113 HB3 0.09 -0.02 0.11 -0.04 1.99 2.13 2wpjE1 GLU 113 HG2 0.04 0.03 -0.16 -0.04 2.34 2.21 2wpjE1 GLU 113 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 2wpjE1 GLY 114 H 0.04 0.17 0.16 -0.55 8.43 8.26 2wpjE1 GLY 114 HA2 -0.06 0.00 0.32 -0.51 4.01 3.76 2wpjE1 GLY 114 HA3 -0.08 0.10 0.77 -0.51 4.01 4.29 2wpjE1 TYR 115 H 0.17 0.42 -0.15 -0.55 8.29 8.18 2wpjE1 TYR 115 HA -0.02 0.17 0.85 -0.75 4.56 4.81 2wpjE1 TYR 115 HB2 -0.04 0.09 -0.13 -0.04 3.06 2.94 2wpjE1 TYR 115 HB3 -0.04 -0.09 -0.14 -0.04 2.98 2.66 2wpjE1 TYR 115 HD2 -0.02 0.04 -0.47 -0.04 7.15 6.65 2wpjE1 TYR 115 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 2wpjE1 ARG 116 H 0.11 0.56 0.24 -0.55 8.46 8.82 2wpjE1 ARG 116 HA 0.05 0.13 0.81 -0.75 4.34 4.57 2wpjE1 ARG 116 HB2 0.02 0.03 -0.03 -0.04 1.90 1.88 2wpjE1 ARG 116 HB3 0.02 0.01 -0.21 -0.04 1.80 1.58 2wpjE1 ARG 116 HG2 0.02 0.20 -0.06 -0.04 1.67 1.79 2wpjE1 ARG 116 HG3 0.02 -0.04 -0.31 -0.04 1.67 1.29 2wpjE1 ARG 116 HD2 -0.00 -0.01 -0.10 -0.04 3.22 3.07 2wpjE1 ARG 116 HD3 -0.01 0.02 -0.12 -0.04 3.22 3.06 2wpjE1 LEU 117 H 0.02 0.15 0.08 -0.55 8.37 8.07 2wpjE1 LEU 117 HA -0.00 0.13 0.38 -0.75 4.35 4.10 2wpjE1 LEU 117 HB2 0.01 -0.08 0.15 -0.04 1.64 1.68 2wpjE1 LEU 117 HB3 0.01 0.05 0.12 -0.04 1.64 1.77 2wpjE1 LEU 117 HG 0.00 -0.04 -0.22 -0.04 1.64 1.34 2wpjE1 LEU 117 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2wpjE1 LEU 117 HD23 -0.01 0.03 -0.47 -0.04 0.89 0.40 2wpjE1 ALA 118 H 0.00 0.61 0.26 -0.55 8.40 8.72 2wpjE1 ALA 118 HA 0.01 0.07 0.22 -0.75 4.34 3.88 2wpjE1 ALA 118 HB3 -0.00 -0.07 -0.01 -0.04 1.41 1.29 2wpjE1 GLU 119 H -0.00 0.12 0.14 -0.55 8.60 8.31 2wpjE1 GLU 119 HA 0.00 0.17 0.44 -0.75 4.29 4.15 2wpjE1 GLU 119 HB2 -0.00 -0.03 0.17 -0.04 2.09 2.19 2wpjE1 GLU 119 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 2wpjE1 GLU 119 HG2 -0.00 0.03 0.07 -0.04 2.34 2.39 2wpjE1 GLU 119 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 2wpjE1 ASN 120 H -0.00 -0.00 -0.17 -0.55 8.53 7.81 2wpjE1 ASN 120 HA -0.00 0.19 0.48 -0.75 4.76 4.68 2wpjE1 ASN 120 HB2 -0.00 0.09 0.16 -0.04 2.88 3.08 2wpjE1 ASN 120 HB3 -0.00 0.02 0.08 -0.04 2.79 2.85 2wpjE1 ASN 120 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 2wpjE1 ASN 120 HD22 -0.00 0.06 0.03 -0.04 7.74 7.78 2wpjE1 GLN 121 H -0.00 0.42 -0.76 -0.55 8.47 7.58 2wpjE1 GLN 121 HA -0.00 0.13 0.19 -0.75 4.36 3.92 2wpjE1 GLN 121 HB2 -0.00 0.16 -0.32 -0.04 2.15 1.95 2wpjE1 GLN 121 HB3 0.00 -0.03 0.17 -0.04 2.02 2.13 2wpjE1 GLN 121 HG2 0.00 -0.03 0.02 -0.04 2.40 2.36 2wpjE1 GLN 121 HG3 0.00 -0.00 0.07 -0.04 2.39 2.42 2wpjE1 GLN 121 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 2wpjE1 GLN 121 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.61 2wpjE1 LYS 122 H -0.01 -0.18 -0.47 -0.55 8.42 7.20 2wpjE1 LYS 122 HA -0.01 0.25 1.09 -0.75 4.32 4.88 2wpjE1 LYS 122 HB2 -0.01 -0.19 0.04 -0.04 1.87 1.67 2wpjE1 LYS 122 HB3 -0.02 0.48 0.18 -0.04 1.79 2.39 2wpjE1 LYS 122 HG2 -0.01 0.06 -0.18 -0.04 1.46 1.29 2wpjE1 LYS 122 HG3 -0.01 0.10 -0.14 -0.04 1.46 1.37 2wpjE1 LYS 122 HD2 -0.01 0.19 0.07 -0.04 1.69 1.90 2wpjE1 LYS 122 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2wpjE1 LYS 122 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 2wpjE1 LYS 122 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 2wpjE1 SER 123 H -0.02 -0.07 0.05 -0.55 8.46 7.88 2wpjE1 SER 123 HA -0.04 0.12 0.61 -0.75 4.49 4.42 2wpjE1 SER 123 HB2 -0.01 -0.11 0.02 -0.04 3.95 3.81 2wpjE1 SER 123 HB3 -0.02 0.09 0.08 -0.04 3.93 4.05 2wpjE1 CYS 124 H -0.05 0.23 0.17 -0.55 8.50 8.31 2wpjE1 CYS 124 HA 0.00 0.24 0.88 -0.75 4.58 4.95 2wpjE1 CYS 124 HB2 -0.19 0.02 0.05 -0.04 2.97 2.80 2wpjE1 CYS 124 HB3 -0.08 0.00 -0.11 -0.04 2.97 2.74 2wpjE1 GLU 125 H 0.09 0.64 0.28 -0.55 8.60 9.06 2wpjE1 GLU 125 HA 0.10 0.23 1.00 -0.75 4.29 4.87 2wpjE1 GLU 125 HB2 0.03 0.00 0.04 -0.04 2.09 2.12 2wpjE1 GLU 125 HB3 0.01 0.14 -0.01 -0.04 1.99 2.10 2wpjE1 GLU 125 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 2wpjE1 GLU 125 HG3 0.02 -0.09 -0.34 -0.04 2.34 1.89 2wpjE1 PRO 126 HA -0.46 0.11 0.58 -0.51 4.44 4.15 2wpjE1 PRO 126 HB2 -0.12 0.02 0.10 -0.04 2.28 2.23 2wpjE1 PRO 126 HB3 -0.24 0.12 0.14 -0.04 2.02 1.99 2wpjE1 PRO 126 HG2 -0.04 0.04 0.09 -0.04 2.03 2.09 2wpjE1 PRO 126 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2wpjE1 PRO 126 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 2wpjE1 PRO 126 HD3 0.11 0.16 0.24 -0.04 3.65 4.11 2wpjE1 ALA 127 H -0.23 0.72 0.39 -0.55 8.40 8.74 2wpjE1 ALA 127 HA -0.07 0.16 0.76 -0.75 4.34 4.44 2wpjE1 ALA 127 HB3 -0.04 -0.03 -0.17 -0.04 1.41 1.13 2wpjE1 VAL 128 H -0.17 0.23 0.10 -0.55 8.24 7.85 2wpjE1 VAL 128 HA -0.08 0.19 0.68 -0.75 4.13 4.17 2wpjE1 VAL 128 HB -0.04 -0.02 0.04 -0.04 2.12 2.06 2wpjE1 VAL 128 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 2wpjE1 VAL 128 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.69 2wpjE1 PRO 129 HA -0.33 0.10 0.44 -0.51 4.44 4.14 2wpjE1 PRO 129 HB2 -0.17 0.00 0.05 -0.04 2.28 2.12 2wpjE1 PRO 129 HB3 -0.38 0.04 0.07 -0.04 2.02 1.71 2wpjE1 PRO 129 HG2 -0.02 0.04 0.07 -0.04 2.03 2.07 2wpjE1 PRO 129 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 2wpjE1 PRO 129 HD2 -0.02 0.07 0.16 -0.04 3.68 3.86 2wpjE1 PRO 129 HD3 -0.06 0.15 0.18 -0.04 3.65 3.89 2wpjE1 PHE 130 H -0.02 0.05 -0.26 -0.55 8.34 7.56 2wpjE1 PHE 130 HA -0.04 0.27 0.87 -0.75 4.62 4.97 2wpjE1 PHE 130 HB2 -0.02 -0.06 0.09 -0.04 3.15 3.11 2wpjE1 PHE 130 HB3 -0.02 0.01 0.07 -0.04 3.06 3.08 2wpjE1 PHE 130 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.17 2wpjE1 PHE 130 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 2wpjE1 PHE 130 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 2wpjE1 PRO 131 HA -0.09 -0.03 0.48 -0.51 4.44 4.30 2wpjE1 PRO 131 HB2 -0.77 0.09 -0.08 -0.04 2.28 1.48 2wpjE1 PRO 131 HB3 -0.52 0.05 0.12 -0.04 2.02 1.63 2wpjE1 PRO 131 HG2 -0.10 0.02 -0.04 -0.04 2.03 1.87 2wpjE1 PRO 131 HG3 -0.35 0.00 0.03 -0.04 2.03 1.68 2wpjE1 PRO 131 HD2 -0.10 0.14 0.05 -0.04 3.68 3.74 2wpjE1 PRO 131 HD3 -0.20 0.34 -0.19 -0.04 3.65 3.56 2wpjE1 CYS 132 H 0.06 0.10 0.15 -0.55 8.50 8.26 2wpjE1 CYS 132 HA 0.09 0.04 0.34 -0.75 4.58 4.28 2wpjE1 CYS 132 HB2 0.09 -0.03 0.08 -0.04 2.97 3.07 2wpjE1 CYS 132 HB3 0.09 0.01 0.13 -0.04 2.97 3.16 2wpjE1 GLY 133 H 0.08 0.09 0.13 -0.55 8.43 8.19 2wpjE1 GLY 133 HA2 0.06 -0.03 0.32 -0.51 4.01 3.86 2wpjE1 GLY 133 HA3 0.09 0.06 0.31 -0.51 4.01 3.95 2wpjE1 ARG 134 H 0.10 0.29 -0.30 -0.55 8.46 8.00 2wpjE1 ARG 134 HA 0.07 0.17 1.15 -0.75 4.34 4.98 2wpjE1 ARG 134 HB2 0.10 0.12 -0.06 -0.04 1.90 2.02 2wpjE1 ARG 134 HB3 0.07 0.03 -0.10 -0.04 1.80 1.77 2wpjE1 ARG 134 HG2 0.09 0.00 -0.05 -0.04 1.67 1.68 2wpjE1 ARG 134 HG3 0.22 0.07 -0.31 -0.04 1.67 1.60 2wpjE1 ARG 134 HD2 0.19 0.01 -0.07 -0.04 3.22 3.31 2wpjE1 ARG 134 HD3 0.10 -0.02 -0.02 -0.04 3.22 3.24 2wpjE1 VAL 135 H 0.05 0.19 0.16 -0.55 8.24 8.08 2wpjE1 VAL 135 HA 0.05 0.07 0.69 -0.75 4.13 4.19 2wpjE1 VAL 135 HB 0.03 0.03 0.19 -0.04 2.12 2.33 2wpjE1 VAL 135 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.89 2wpjE1 VAL 135 HG23 0.03 0.03 0.02 -0.04 0.95 0.98 2wpjE1 SER 136 H 0.07 0.13 0.16 -0.55 8.46 8.27 2wpjE1 SER 136 HA 0.05 0.23 0.88 -0.75 4.49 4.89 2wpjE1 SER 136 HB2 0.08 0.04 0.10 -0.04 3.95 4.12 2wpjE1 SER 136 HB3 0.09 0.06 -0.17 -0.04 3.93 3.87 2wpjE1 VAL 137 H 0.04 -0.04 0.07 -0.55 8.24 7.76 2wpjE1 VAL 137 HA 0.04 0.12 0.45 -0.75 4.13 3.99 2wpjE1 VAL 137 HB 0.02 -0.14 0.16 -0.04 2.12 2.12 2wpjE1 VAL 137 HG13 0.02 0.04 -0.12 -0.04 0.97 0.86 2wpjE1 VAL 137 HG23 0.02 -0.00 0.06 -0.04 0.95 0.99 2wpjE1 SER 138 H 0.02 -0.05 -0.10 -0.55 8.46 7.79 2wpjE1 SER 138 HA 0.02 -0.04 0.26 -0.75 4.49 3.97 2wpjE1 SER 138 HB2 0.02 0.21 -0.28 -0.04 3.95 3.86 2wpjE1 SER 138 HB3 0.01 -0.26 0.15 -0.04 3.93 3.79 2wpjE1 GLN 139 H 0.01 0.10 0.08 -0.55 8.47 8.11 2wpjE1 GLN 139 HA 0.01 -0.08 0.25 -0.75 4.36 3.78 2wpjE1 GLN 139 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 2wpjE1 GLN 139 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 2wpjE1 GLN 139 HG2 0.02 0.30 -0.49 -0.04 2.40 2.19 2wpjE1 GLN 139 HG3 0.01 0.08 -0.20 -0.04 2.39 2.24 2wpjE1 GLN 139 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 2wpjE1 GLN 139 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 2wpjE1 THR 140 H 0.01 -0.14 -1.09 -0.55 8.28 6.52 2wpjE1 THR 140 HA 0.01 0.05 0.22 -0.75 4.39 3.92 2wpjE1 THR 140 HB 0.01 -0.22 -0.06 -0.04 4.32 4.00 2wpjE1 THR 140 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 2wpjE1 SER 141 H 0.01 -0.19 0.07 -0.55 8.46 7.80 2wpjE1 SER 141 HA 0.01 0.12 0.38 -0.75 4.49 4.25 2wpjE1 SER 141 HB2 0.01 0.33 0.24 -0.04 3.95 4.48 2wpjE1 SER 141 HB3 0.00 -0.09 -0.09 -0.04 3.93 3.71 2wpjE1 LYS 142 H 0.00 0.04 -0.05 -0.55 8.42 7.86 2wpjE1 LYS 142 HA 0.00 0.12 0.46 -0.75 4.32 4.15 2wpjE1 LYS 142 HB2 0.00 0.23 -0.14 -0.04 1.87 1.92 2wpjE1 LYS 142 HB3 0.00 -0.08 0.07 -0.04 1.79 1.74 2wpjE1 LYS 142 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 2wpjE1 LYS 142 HG3 0.00 0.04 0.07 -0.04 1.46 1.54 2wpjE1 LYS 142 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2wpjE1 LYS 142 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 2wpjE1 LYS 142 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2wpjE1 LYS 142 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2wpjE1 LEU 143 H 0.00 0.35 0.10 -0.55 8.37 8.28 2wpjE1 LEU 143 HA 0.00 0.13 0.42 -0.75 4.35 4.15 2wpjE1 LEU 143 HB2 0.00 -0.28 0.21 -0.04 1.64 1.53 2wpjE1 LEU 143 HB3 0.00 0.19 0.05 -0.04 1.64 1.85 2wpjE1 LEU 143 HG 0.00 -0.14 -0.37 -0.04 1.64 1.09 2wpjE1 LEU 143 HD13 0.00 -0.01 -0.32 -0.04 0.93 0.57 2wpjE1 LEU 143 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 2wpjE1 THR 144 H 0.00 0.04 0.14 -0.55 8.28 7.92 2wpjE1 THR 144 HA 0.00 0.25 0.82 -0.75 4.39 4.71 2wpjE1 THR 144 HB 0.00 0.06 0.02 -0.04 4.32 4.36 2wpjE1 THR 144 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 2wpjE1 ARG 145 H 0.00 -0.01 0.04 -0.55 8.46 7.94 2wpjE1 ARG 145 HA 0.00 0.03 0.18 -0.75 4.34 3.80 2wpjE1 ARG 145 HB2 0.00 -0.07 -0.22 -0.04 1.90 1.57 2wpjE1 ARG 145 HB3 0.00 0.28 -0.05 -0.04 1.80 1.99 2wpjE1 ARG 145 HG2 0.00 0.02 0.05 -0.04 1.67 1.70 2wpjE1 ARG 145 HG3 0.00 -0.04 0.02 -0.04 1.67 1.62 2wpjE1 ARG 145 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 2wpjE1 ARG 145 HD3 0.00 0.04 -0.02 -0.04 3.22 3.19