============================================================================= 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 2.494 -19.833 -34.426 -99.200 -91.000 TYR 29 0.840 11.338 -16.534 -35.613 -99.200 -91.000 PHE 44 1.000 21.088 -10.453 -31.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wpmE1 THR 87 HA 0.00 0.06 0.12 -0.75 4.39 3.82 2wpmE1 THR 87 HB 0.00 0.05 -0.03 -0.04 4.32 4.30 2wpmE1 THR 87 HG23 0.00 0.03 0.06 -0.04 1.22 1.27 2wpmE1 CYS 88 H 0.01 0.16 -0.15 -0.55 8.50 7.96 2wpmE1 CYS 88 HA 0.01 -0.04 -0.13 -0.75 4.58 3.68 2wpmE1 CYS 88 HB2 0.01 0.28 0.25 -0.04 2.97 3.47 2wpmE1 CYS 88 HB3 0.01 -0.01 -0.10 -0.04 2.97 2.83 2wpmE1 ASN 89 H 0.01 0.66 -1.17 -0.55 8.53 7.48 2wpmE1 ASN 89 HA 0.00 0.02 0.28 -0.75 4.76 4.31 2wpmE1 ASN 89 HB2 0.00 0.05 -0.00 -0.04 2.88 2.89 2wpmE1 ASN 89 HB3 0.00 -0.02 -0.10 -0.04 2.79 2.63 2wpmE1 ASN 89 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 2wpmE1 ASN 89 HD22 0.00 0.13 0.04 -0.04 7.74 7.87 2wpmE1 ILE 90 H 0.00 0.25 -0.22 -0.55 8.25 7.73 2wpmE1 ILE 90 HA 0.00 0.19 0.88 -0.75 4.18 4.50 2wpmE1 ILE 90 HB 0.00 0.04 -0.00 -0.04 1.89 1.88 2wpmE1 ILE 90 HG12 0.00 -0.04 -0.08 -0.04 1.49 1.33 2wpmE1 ILE 90 HG13 0.00 0.03 -0.04 -0.04 1.21 1.16 2wpmE1 ILE 90 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 2wpmE1 ILE 90 HD13 0.00 0.03 -0.17 -0.04 0.88 0.70 2wpmE1 LYS 91 H 0.00 0.21 0.11 -0.55 8.42 8.18 2wpmE1 LYS 91 HA -0.00 0.08 0.30 -0.75 4.32 3.95 2wpmE1 LYS 91 HB2 -0.00 0.13 -0.19 -0.04 1.87 1.77 2wpmE1 LYS 91 HB3 -0.01 0.01 0.18 -0.04 1.79 1.94 2wpmE1 LYS 91 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.29 2wpmE1 LYS 91 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.39 2wpmE1 LYS 91 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 2wpmE1 LYS 91 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 2wpmE1 LYS 91 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2wpmE1 LYS 91 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2wpmE1 ASN 92 H 0.01 0.24 -0.34 -0.55 8.53 7.89 2wpmE1 ASN 92 HA 0.01 0.13 0.24 -0.75 4.76 4.38 2wpmE1 ASN 92 HB2 0.00 -0.06 -0.24 -0.04 2.88 2.55 2wpmE1 ASN 92 HB3 -0.00 0.16 -0.00 -0.04 2.79 2.90 2wpmE1 ASN 92 HD21 0.04 0.16 -0.12 -0.04 7.03 7.07 2wpmE1 ASN 92 HD22 -0.02 0.30 -0.19 -0.04 7.74 7.79 2wpmE1 GLY 93 H 0.00 0.46 -0.73 -0.55 8.43 7.62 2wpmE1 GLY 93 HA2 0.00 0.24 0.26 -0.51 4.01 4.00 2wpmE1 GLY 93 HA3 0.01 -0.08 0.33 -0.51 4.01 3.75 2wpmE1 ARG 94 H -0.01 0.52 -0.23 -0.55 8.46 8.18 2wpmE1 ARG 94 HA -0.01 -0.00 0.22 -0.75 4.34 3.79 2wpmE1 ARG 94 HB2 -0.01 0.35 0.10 -0.04 1.90 2.30 2wpmE1 ARG 94 HB3 -0.01 -0.09 0.20 -0.04 1.80 1.86 2wpmE1 ARG 94 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 2wpmE1 ARG 94 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2wpmE1 ARG 94 HD2 -0.00 -0.03 -0.23 -0.04 3.22 2.91 2wpmE1 ARG 94 HD3 -0.00 0.07 -0.34 -0.04 3.22 2.91 2wpmE1 CYS 95 H -0.01 0.35 -0.34 -0.55 8.50 7.94 2wpmE1 CYS 95 HA -0.03 0.12 0.79 -0.75 4.58 4.71 2wpmE1 CYS 95 HB2 -0.01 0.07 -0.17 -0.04 2.97 2.83 2wpmE1 CYS 95 HB3 -0.03 -0.04 -0.13 -0.04 2.97 2.72 2wpmE1 GLU 96 H -0.07 0.35 -0.04 -0.55 8.60 8.29 2wpmE1 GLU 96 HA -0.08 0.07 0.33 -0.75 4.29 3.85 2wpmE1 GLU 96 HB2 -0.08 -0.07 0.05 -0.04 2.09 1.96 2wpmE1 GLU 96 HB3 -0.15 -0.02 0.07 -0.04 1.99 1.85 2wpmE1 GLU 96 HG2 -0.14 0.05 -0.03 -0.04 2.34 2.19 2wpmE1 GLU 96 HG3 -0.08 0.02 0.05 -0.04 2.34 2.29 2wpmE1 GLN 97 H -0.20 0.07 -0.19 -0.55 8.47 7.61 2wpmE1 GLN 97 HA -0.31 0.23 1.00 -0.75 4.36 4.53 2wpmE1 GLN 97 HB2 -0.57 0.09 0.26 -0.04 2.15 1.89 2wpmE1 GLN 97 HB3 -1.45 -0.03 0.09 -0.04 2.02 0.59 2wpmE1 GLN 97 HG2 -0.42 0.09 -0.04 -0.04 2.40 1.98 2wpmE1 GLN 97 HG3 -0.38 -0.06 -0.24 -0.04 2.39 1.67 2wpmE1 GLN 97 HE21 -1.32 0.04 -0.08 -0.04 6.97 5.56 2wpmE1 GLN 97 HE22 -0.64 0.05 -0.07 -0.04 7.69 6.98 2wpmE1 PHE 98 H -0.38 0.54 0.27 -0.55 8.34 8.22 2wpmE1 PHE 98 HA -0.02 0.25 1.03 -0.75 4.62 5.13 2wpmE1 PHE 98 HB2 -0.01 -0.04 -0.06 -0.04 3.15 3.00 2wpmE1 PHE 98 HB3 -0.01 0.02 0.02 -0.04 3.06 3.05 2wpmE1 PHE 98 HD2 -0.01 0.08 -0.32 -0.04 7.28 6.98 2wpmE1 PHE 98 HE2 -0.01 0.00 -0.25 -0.04 7.38 7.09 2wpmE1 PHE 98 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.17 2wpmE1 CYS 99 H 0.14 0.21 0.18 -0.55 8.50 8.48 2wpmE1 CYS 99 HA 0.06 0.20 0.85 -0.75 4.58 4.93 2wpmE1 CYS 99 HB2 0.03 0.23 -0.12 -0.04 2.97 3.06 2wpmE1 CYS 99 HB3 0.04 -0.08 -0.02 -0.04 2.97 2.87 2wpmE1 LYS 100 H 0.03 0.35 0.15 -0.55 8.42 8.40 2wpmE1 LYS 100 HA 0.02 0.11 0.76 -0.75 4.32 4.45 2wpmE1 LYS 100 HB2 0.03 -0.00 -0.21 -0.04 1.87 1.65 2wpmE1 LYS 100 HB3 0.02 0.02 -0.03 -0.04 1.79 1.76 2wpmE1 LYS 100 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 2wpmE1 LYS 100 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 2wpmE1 LYS 100 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 2wpmE1 LYS 100 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2wpmE1 LYS 100 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.88 2wpmE1 LYS 100 HE3 0.02 0.02 -0.15 -0.04 2.99 2.85 2wpmE1 ASN 101 H 0.01 0.13 0.10 -0.55 8.53 8.22 2wpmE1 ASN 101 HA 0.01 0.24 0.88 -0.75 4.76 5.14 2wpmE1 ASN 101 HB2 0.01 -0.07 0.15 -0.04 2.88 2.93 2wpmE1 ASN 101 HB3 0.00 0.05 -0.03 -0.04 2.79 2.77 2wpmE1 ASN 101 HD21 0.01 0.42 -0.10 -0.04 7.03 7.32 2wpmE1 ASN 101 HD22 0.01 0.08 -0.16 -0.04 7.74 7.63 2wpmE1 SER 102 H 0.01 0.81 0.30 -0.55 8.46 9.03 2wpmE1 SER 102 HA 0.01 0.08 0.67 -0.75 4.49 4.49 2wpmE1 SER 102 HB2 0.01 -0.12 0.09 -0.04 3.95 3.88 2wpmE1 SER 102 HB3 0.01 -0.02 -0.06 -0.04 3.93 3.82 2wpmE1 ALA 103 H 0.00 0.08 0.12 -0.55 8.40 8.05 2wpmE1 ALA 103 HA 0.00 0.03 0.37 -0.75 4.34 3.99 2wpmE1 ALA 103 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2wpmE1 ASP 104 H 0.00 0.09 0.17 -0.55 8.40 8.11 2wpmE1 ASP 104 HA 0.00 0.00 0.35 -0.75 4.63 4.23 2wpmE1 ASP 104 HB2 0.00 0.13 -0.22 -0.04 2.71 2.58 2wpmE1 ASP 104 HB3 0.00 0.03 0.19 -0.04 2.70 2.88 2wpmE1 ASN 105 H 0.00 0.03 -0.08 -0.55 8.53 7.93 2wpmE1 ASN 105 HA 0.00 0.03 0.25 -0.75 4.76 4.29 2wpmE1 ASN 105 HB2 0.00 0.09 -0.13 -0.04 2.88 2.79 2wpmE1 ASN 105 HB3 0.00 0.00 0.18 -0.04 2.79 2.93 2wpmE1 ASN 105 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 2wpmE1 ASN 105 HD22 0.00 0.04 -0.14 -0.04 7.74 7.60 2wpmE1 LYS 106 H 0.00 0.37 -0.66 -0.55 8.42 7.58 2wpmE1 LYS 106 HA 0.00 0.10 0.73 -0.75 4.32 4.39 2wpmE1 LYS 106 HB2 0.00 0.09 0.00 -0.04 1.87 1.92 2wpmE1 LYS 106 HB3 0.00 -0.09 -0.09 -0.04 1.79 1.57 2wpmE1 LYS 106 HG2 0.00 -0.07 -0.04 -0.04 1.46 1.31 2wpmE1 LYS 106 HG3 0.01 0.10 -0.16 -0.04 1.46 1.36 2wpmE1 LYS 106 HD2 0.00 -0.04 0.16 -0.04 1.69 1.77 2wpmE1 LYS 106 HD3 0.00 -0.01 0.04 -0.04 1.68 1.68 2wpmE1 LYS 106 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 2wpmE1 LYS 106 HE3 0.00 0.13 0.09 -0.04 2.99 3.18 2wpmE1 VAL 107 H 0.00 0.17 0.20 -0.55 8.24 8.07 2wpmE1 VAL 107 HA 0.01 0.19 0.89 -0.75 4.13 4.46 2wpmE1 VAL 107 HB 0.00 0.03 0.15 -0.04 2.12 2.27 2wpmE1 VAL 107 HG13 0.01 0.04 -0.11 -0.04 0.97 0.86 2wpmE1 VAL 107 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2wpmE1 VAL 108 H 0.02 0.54 0.25 -0.55 8.24 8.50 2wpmE1 VAL 108 HA 0.01 0.19 0.98 -0.75 4.13 4.55 2wpmE1 VAL 108 HB 0.01 -0.02 -0.07 -0.04 2.12 2.01 2wpmE1 VAL 108 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.91 2wpmE1 VAL 108 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 2wpmE1 CYS 109 H 0.01 0.24 0.13 -0.55 8.50 8.33 2wpmE1 CYS 109 HA 0.03 0.19 0.71 -0.75 4.58 4.76 2wpmE1 CYS 109 HB2 -0.00 0.15 0.14 -0.04 2.97 3.21 2wpmE1 CYS 109 HB3 -0.02 -0.07 0.14 -0.04 2.97 2.99 2wpmE1 SER 110 H 0.04 0.49 0.31 -0.55 8.46 8.75 2wpmE1 SER 110 HA 0.05 0.10 0.60 -0.75 4.49 4.48 2wpmE1 SER 110 HB2 0.14 -0.01 0.05 -0.04 3.95 4.09 2wpmE1 SER 110 HB3 0.09 0.12 -0.25 -0.04 3.93 3.85 2wpmE1 CYS 111 H 0.07 0.22 0.10 -0.55 8.50 8.35 2wpmE1 CYS 111 HA -0.33 0.12 0.88 -0.75 4.58 4.49 2wpmE1 CYS 111 HB2 0.05 0.05 -0.27 -0.04 2.97 2.76 2wpmE1 CYS 111 HB3 -0.09 0.01 -0.05 -0.04 2.97 2.80 2wpmE1 THR 112 H -0.12 0.12 0.06 -0.55 8.28 7.79 2wpmE1 THR 112 HA 0.30 0.13 0.60 -0.75 4.39 4.67 2wpmE1 THR 112 HB 0.29 0.00 0.03 -0.04 4.32 4.61 2wpmE1 THR 112 HG23 0.15 0.06 -0.15 -0.04 1.22 1.24 2wpmE1 GLU 113 H 0.15 0.09 0.13 -0.55 8.60 8.42 2wpmE1 GLU 113 HA 0.09 0.03 0.37 -0.75 4.29 4.03 2wpmE1 GLU 113 HB2 0.07 0.02 0.16 -0.04 2.09 2.30 2wpmE1 GLU 113 HB3 0.08 -0.01 0.08 -0.04 1.99 2.10 2wpmE1 GLU 113 HG2 0.04 0.01 0.01 -0.04 2.34 2.35 2wpmE1 GLU 113 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 2wpmE1 GLY 114 H 0.01 0.15 0.18 -0.55 8.43 8.22 2wpmE1 GLY 114 HA2 -0.10 0.01 0.29 -0.51 4.01 3.70 2wpmE1 GLY 114 HA3 -0.18 0.05 0.60 -0.51 4.01 3.98 2wpmE1 TYR 115 H 0.10 0.19 -0.08 -0.55 8.29 7.94 2wpmE1 TYR 115 HA -0.01 0.21 0.85 -0.75 4.56 4.85 2wpmE1 TYR 115 HB2 -0.01 0.27 -0.11 -0.04 3.06 3.17 2wpmE1 TYR 115 HB3 -0.03 -0.11 -0.09 -0.04 2.98 2.70 2wpmE1 TYR 115 HD2 -0.01 0.06 -0.47 -0.04 7.15 6.69 2wpmE1 TYR 115 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.67 2wpmE1 ARG 116 H 0.15 0.47 0.23 -0.55 8.46 8.76 2wpmE1 ARG 116 HA 0.06 0.10 0.66 -0.75 4.34 4.40 2wpmE1 ARG 116 HB2 0.02 0.04 -0.05 -0.04 1.90 1.87 2wpmE1 ARG 116 HB3 0.03 0.04 -0.11 -0.04 1.80 1.72 2wpmE1 ARG 116 HG2 0.01 0.01 -0.16 -0.04 1.67 1.48 2wpmE1 ARG 116 HG3 0.03 0.15 -0.23 -0.04 1.67 1.59 2wpmE1 ARG 116 HD2 0.04 -0.25 -0.13 -0.04 3.22 2.83 2wpmE1 ARG 116 HD3 0.02 0.08 -0.39 -0.04 3.22 2.89 2wpmE1 LEU 117 H 0.03 0.14 0.06 -0.55 8.37 8.06 2wpmE1 LEU 117 HA -0.00 0.11 0.40 -0.75 4.35 4.10 2wpmE1 LEU 117 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 2wpmE1 LEU 117 HB3 0.01 0.08 -0.02 -0.04 1.64 1.66 2wpmE1 LEU 117 HG 0.01 -0.11 -0.12 -0.04 1.64 1.37 2wpmE1 LEU 117 HD13 0.01 0.05 -0.00 -0.04 0.93 0.95 2wpmE1 LEU 117 HD23 -0.01 -0.02 -0.37 -0.04 0.89 0.45 2wpmE1 ALA 118 H -0.00 0.71 0.30 -0.55 8.40 8.86 2wpmE1 ALA 118 HA 0.01 0.05 0.28 -0.75 4.34 3.93 2wpmE1 ALA 118 HB3 -0.00 -0.05 -0.11 -0.04 1.41 1.20 2wpmE1 GLU 119 H -0.00 0.12 0.12 -0.55 8.60 8.29 2wpmE1 GLU 119 HA -0.00 0.12 0.37 -0.75 4.29 4.03 2wpmE1 GLU 119 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 2wpmE1 GLU 119 HB3 -0.00 -0.09 0.14 -0.04 1.99 1.99 2wpmE1 GLU 119 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 2wpmE1 GLU 119 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30 2wpmE1 ASN 120 H -0.01 0.02 -0.16 -0.55 8.53 7.83 2wpmE1 ASN 120 HA -0.00 0.11 0.33 -0.75 4.76 4.44 2wpmE1 ASN 120 HB2 -0.01 0.09 0.14 -0.04 2.88 3.06 2wpmE1 ASN 120 HB3 -0.01 0.00 0.10 -0.04 2.79 2.85 2wpmE1 ASN 120 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 2wpmE1 ASN 120 HD22 -0.01 0.07 0.03 -0.04 7.74 7.78 2wpmE1 GLN 121 H -0.00 0.67 -0.64 -0.55 8.47 7.95 2wpmE1 GLN 121 HA -0.00 0.05 0.22 -0.75 4.36 3.87 2wpmE1 GLN 121 HB2 -0.00 0.03 -0.45 -0.04 2.15 1.69 2wpmE1 GLN 121 HB3 -0.00 0.02 0.26 -0.04 2.02 2.26 2wpmE1 GLN 121 HG2 0.00 -0.03 0.06 -0.04 2.40 2.39 2wpmE1 GLN 121 HG3 0.00 -0.04 0.15 -0.04 2.39 2.46 2wpmE1 GLN 121 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 2wpmE1 GLN 121 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 2wpmE1 LYS 122 H -0.01 -0.15 -0.39 -0.55 8.42 7.31 2wpmE1 LYS 122 HA -0.02 0.21 0.94 -0.75 4.32 4.70 2wpmE1 LYS 122 HB2 -0.02 -0.26 0.09 -0.04 1.87 1.65 2wpmE1 LYS 122 HB3 -0.02 0.34 0.16 -0.04 1.79 2.23 2wpmE1 LYS 122 HG2 -0.01 0.09 -0.07 -0.04 1.46 1.42 2wpmE1 LYS 122 HG3 -0.01 0.09 -0.26 -0.04 1.46 1.24 2wpmE1 LYS 122 HD2 -0.01 0.13 0.12 -0.04 1.69 1.89 2wpmE1 LYS 122 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2wpmE1 LYS 122 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2wpmE1 LYS 122 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.86 2wpmE1 SER 123 H -0.02 0.01 0.07 -0.55 8.46 7.97 2wpmE1 SER 123 HA -0.06 0.06 0.43 -0.75 4.49 4.17 2wpmE1 SER 123 HB2 -0.02 -0.12 0.04 -0.04 3.95 3.81 2wpmE1 SER 123 HB3 -0.03 0.10 0.05 -0.04 3.93 4.01 2wpmE1 CYS 124 H -0.08 0.21 0.19 -0.55 8.50 8.27 2wpmE1 CYS 124 HA -0.02 0.22 0.92 -0.75 4.58 4.95 2wpmE1 CYS 124 HB2 -0.26 0.01 0.07 -0.04 2.97 2.76 2wpmE1 CYS 124 HB3 -0.19 0.02 -0.08 -0.04 2.97 2.68 2wpmE1 GLU 125 H 0.08 0.70 0.30 -0.55 8.60 9.13 2wpmE1 GLU 125 HA 0.11 0.26 1.08 -0.75 4.29 4.98 2wpmE1 GLU 125 HB2 0.03 0.00 -0.00 -0.04 2.09 2.08 2wpmE1 GLU 125 HB3 0.03 0.11 0.04 -0.04 1.99 2.13 2wpmE1 GLU 125 HG2 0.02 0.09 -0.10 -0.04 2.34 2.31 2wpmE1 GLU 125 HG3 0.01 -0.16 -0.32 -0.04 2.34 1.84 2wpmE1 PRO 126 HA -0.28 0.15 0.58 -0.51 4.44 4.39 2wpmE1 PRO 126 HB2 -0.07 -0.00 0.10 -0.04 2.28 2.26 2wpmE1 PRO 126 HB3 -0.15 0.15 0.15 -0.04 2.02 2.13 2wpmE1 PRO 126 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2wpmE1 PRO 126 HG3 0.08 0.06 0.09 -0.04 2.03 2.22 2wpmE1 PRO 126 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 2wpmE1 PRO 126 HD3 0.12 0.17 0.26 -0.04 3.65 4.16 2wpmE1 ALA 127 H -0.20 0.50 0.23 -0.55 8.40 8.38 2wpmE1 ALA 127 HA -0.05 0.18 0.75 -0.75 4.34 4.47 2wpmE1 ALA 127 HB3 -0.03 -0.03 -0.19 -0.04 1.41 1.12 2wpmE1 VAL 128 H -0.16 0.22 0.07 -0.55 8.24 7.83 2wpmE1 VAL 128 HA -0.08 0.20 0.66 -0.75 4.13 4.15 2wpmE1 VAL 128 HB -0.05 0.00 0.05 -0.04 2.12 2.08 2wpmE1 VAL 128 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 2wpmE1 VAL 128 HG23 -0.13 -0.01 -0.25 -0.04 0.95 0.52 2wpmE1 PRO 129 HA -0.34 0.09 0.41 -0.51 4.44 4.10 2wpmE1 PRO 129 HB2 -0.09 -0.01 0.05 -0.04 2.28 2.19 2wpmE1 PRO 129 HB3 -0.30 0.04 0.07 -0.04 2.02 1.79 2wpmE1 PRO 129 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 2wpmE1 PRO 129 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 2wpmE1 PRO 129 HD2 -0.04 0.08 0.17 -0.04 3.68 3.85 2wpmE1 PRO 129 HD3 -0.07 0.16 0.17 -0.04 3.65 3.87 2wpmE1 PHE 130 H -0.03 0.05 -0.27 -0.55 8.34 7.54 2wpmE1 PHE 130 HA -0.04 0.29 0.87 -0.75 4.62 4.98 2wpmE1 PHE 130 HB2 -0.02 -0.07 0.09 -0.04 3.15 3.10 2wpmE1 PHE 130 HB3 -0.02 0.01 0.05 -0.04 3.06 3.05 2wpmE1 PHE 130 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 2wpmE1 PHE 130 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 2wpmE1 PHE 130 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2wpmE1 PRO 131 HA -0.14 -0.04 0.54 -0.51 4.44 4.29 2wpmE1 PRO 131 HB2 -0.80 0.10 -0.02 -0.04 2.28 1.53 2wpmE1 PRO 131 HB3 -0.55 0.06 0.18 -0.04 2.02 1.67 2wpmE1 PRO 131 HG2 -0.04 0.01 0.05 -0.04 2.03 2.00 2wpmE1 PRO 131 HG3 -0.19 0.01 0.07 -0.04 2.03 1.88 2wpmE1 PRO 131 HD2 -0.09 0.14 0.06 -0.04 3.68 3.75 2wpmE1 PRO 131 HD3 -0.19 0.38 -0.18 -0.04 3.65 3.62 2wpmE1 CYS 132 H -0.00 0.09 0.15 -0.55 8.50 8.19 2wpmE1 CYS 132 HA 0.07 0.02 0.34 -0.75 4.58 4.25 2wpmE1 CYS 132 HB2 0.09 -0.04 0.08 -0.04 2.97 3.06 2wpmE1 CYS 132 HB3 0.07 0.00 0.13 -0.04 2.97 3.13 2wpmE1 GLY 133 H 0.07 0.08 0.14 -0.55 8.43 8.17 2wpmE1 GLY 133 HA2 0.06 -0.03 0.32 -0.51 4.01 3.86 2wpmE1 GLY 133 HA3 0.09 0.06 0.33 -0.51 4.01 3.97 2wpmE1 ARG 134 H 0.09 0.29 -0.27 -0.55 8.46 8.02 2wpmE1 ARG 134 HA 0.06 0.19 1.15 -0.75 4.34 5.00 2wpmE1 ARG 134 HB2 0.10 0.13 -0.04 -0.04 1.90 2.05 2wpmE1 ARG 134 HB3 0.07 0.00 -0.09 -0.04 1.80 1.74 2wpmE1 ARG 134 HG2 0.08 0.00 -0.08 -0.04 1.67 1.63 2wpmE1 ARG 134 HG3 0.19 0.09 -0.32 -0.04 1.67 1.59 2wpmE1 ARG 134 HD2 0.21 0.02 -0.06 -0.04 3.22 3.34 2wpmE1 ARG 134 HD3 0.09 -0.02 -0.03 -0.04 3.22 3.22 2wpmE1 VAL 135 H 0.05 0.20 0.14 -0.55 8.24 8.08 2wpmE1 VAL 135 HA 0.05 0.06 0.69 -0.75 4.13 4.17 2wpmE1 VAL 135 HB 0.03 0.05 0.18 -0.04 2.12 2.34 2wpmE1 VAL 135 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.87 2wpmE1 VAL 135 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 2wpmE1 SER 136 H 0.08 0.11 0.19 -0.55 8.46 8.30 2wpmE1 SER 136 HA 0.06 0.27 0.90 -0.75 4.49 4.97 2wpmE1 SER 136 HB2 0.11 0.05 0.09 -0.04 3.95 4.16 2wpmE1 SER 136 HB3 0.14 0.06 -0.08 -0.04 3.93 4.01 2wpmE1 VAL 137 H 0.05 -0.05 0.08 -0.55 8.24 7.77 2wpmE1 VAL 137 HA 0.05 0.13 0.40 -0.75 4.13 3.95 2wpmE1 VAL 137 HB 0.02 -0.11 0.15 -0.04 2.12 2.14 2wpmE1 VAL 137 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2wpmE1 VAL 137 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 2wpmE1 SER 138 H 0.02 0.00 -0.12 -0.55 8.46 7.82 2wpmE1 SER 138 HA 0.02 -0.02 0.18 -0.75 4.49 3.92 2wpmE1 SER 138 HB2 0.02 0.34 -0.13 -0.04 3.95 4.14 2wpmE1 SER 138 HB3 0.02 -0.06 0.03 -0.04 3.93 3.87 2wpmE1 GLN 139 H 0.01 -0.04 -0.20 -0.55 8.47 7.70 2wpmE1 GLN 139 HA 0.01 -0.04 0.22 -0.75 4.36 3.80 2wpmE1 GLN 139 HB2 0.01 0.07 -0.11 -0.04 2.15 2.08 2wpmE1 GLN 139 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 2wpmE1 GLN 139 HG2 0.01 -0.09 -0.11 -0.04 2.40 2.17 2wpmE1 GLN 139 HG3 0.01 0.04 -0.05 -0.04 2.39 2.35 2wpmE1 GLN 139 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2wpmE1 GLN 139 HE22 0.01 -0.08 0.01 -0.04 7.69 7.59 2wpmE1 THR 140 H 0.01 0.01 -0.21 -0.55 8.28 7.54 2wpmE1 THR 140 HA 0.01 0.01 0.33 -0.75 4.39 3.99 2wpmE1 THR 140 HB 0.01 0.04 0.10 -0.04 4.32 4.43 2wpmE1 THR 140 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 2wpmE1 SER 141 H 0.01 0.10 0.21 -0.55 8.46 8.22 2wpmE1 SER 141 HA 0.01 0.09 0.63 -0.75 4.49 4.47 2wpmE1 SER 141 HB2 0.01 0.10 -0.12 -0.04 3.95 3.90 2wpmE1 SER 141 HB3 0.01 -0.07 0.12 -0.04 3.93 3.95 2wpmE1 LYS 142 H 0.01 0.21 0.01 -0.55 8.42 8.09 2wpmE1 LYS 142 HA 0.00 0.17 0.81 -0.75 4.32 4.55 2wpmE1 LYS 142 HB2 0.00 0.04 -0.08 -0.04 1.87 1.79 2wpmE1 LYS 142 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2wpmE1 LYS 142 HG2 0.00 -0.03 0.16 -0.04 1.46 1.56 2wpmE1 LYS 142 HG3 0.00 0.02 0.10 -0.04 1.46 1.54 2wpmE1 LYS 142 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2wpmE1 LYS 142 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2wpmE1 LYS 142 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2wpmE1 LYS 142 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2wpmE1 LEU 143 H 0.00 0.33 -0.03 -0.55 8.37 8.13 2wpmE1 LEU 143 HA 0.00 0.12 0.43 -0.75 4.35 4.15 2wpmE1 LEU 143 HB2 0.00 -0.21 0.18 -0.04 1.64 1.57 2wpmE1 LEU 143 HB3 0.00 0.19 0.07 -0.04 1.64 1.86 2wpmE1 LEU 143 HG 0.01 -0.11 -0.31 -0.04 1.64 1.19 2wpmE1 LEU 143 HD13 0.01 -0.05 -0.20 -0.04 0.93 0.64 2wpmE1 LEU 143 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 2wpmE1 THR 144 H 0.00 0.12 0.12 -0.55 8.28 7.98 2wpmE1 THR 144 HA 0.00 0.11 0.39 -0.75 4.39 4.14 2wpmE1 THR 144 HB 0.00 0.05 0.02 -0.04 4.32 4.35 2wpmE1 THR 144 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 2wpmE1 ARG 145 H 0.00 0.01 -0.17 -0.55 8.46 7.74 2wpmE1 ARG 145 HA 0.00 0.04 0.13 -0.75 4.34 3.76 2wpmE1 ARG 145 HB2 0.01 -0.04 -0.23 -0.04 1.90 1.59 2wpmE1 ARG 145 HB3 0.00 0.25 -0.04 -0.04 1.80 1.97 2wpmE1 ARG 145 HG2 0.00 -0.02 0.06 -0.04 1.67 1.68 2wpmE1 ARG 145 HG3 0.01 0.00 0.03 -0.04 1.67 1.66 2wpmE1 ARG 145 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2wpmE1 ARG 145 HD3 0.00 0.00 0.01 -0.04 3.22 3.20