============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 13 1.000 11.498 24.954 37.830 -99.200 -91.000 HIS 15 0.900 5.446 23.266 42.199 -99.200 -91.000 TYR 29 0.840 19.544 28.681 37.811 -99.200 -91.000 TYR 44 0.840 29.901 29.189 30.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqeL1 LYS 87 HA 0.01 -0.16 0.05 -0.75 4.32 3.47 1iqeL1 LYS 87 HB2 0.01 0.32 0.02 -0.04 1.87 2.18 1iqeL1 LYS 87 HB3 0.01 0.01 0.04 -0.04 1.79 1.80 1iqeL1 LYS 87 HG2 0.00 -0.08 -0.16 -0.04 1.46 1.19 1iqeL1 LYS 87 HG3 0.01 -0.12 -0.05 -0.04 1.46 1.26 1iqeL1 LYS 87 HD2 0.00 0.24 -0.03 -0.04 1.69 1.86 1iqeL1 LYS 87 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1iqeL1 LYS 87 HE2 -0.00 -0.07 -0.05 -0.04 2.99 2.83 1iqeL1 LYS 87 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 1iqeL1 LEU 88 H 0.01 0.01 0.00 -0.55 8.37 7.84 1iqeL1 LEU 88 HA 0.00 0.02 0.31 -0.75 4.35 3.93 1iqeL1 LEU 88 HB2 0.00 0.83 0.91 -0.04 1.64 3.34 1iqeL1 LEU 88 HB3 0.01 -0.16 0.34 -0.04 1.64 1.79 1iqeL1 LEU 88 HG 0.00 -0.18 -0.05 -0.04 1.64 1.38 1iqeL1 LEU 88 HD13 0.00 0.02 -0.07 -0.04 0.93 0.85 1iqeL1 LEU 88 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1iqeL1 CYS 89 H 0.01 0.22 0.07 -0.55 8.50 8.25 1iqeL1 CYS 89 HA 0.02 0.12 0.16 -0.75 4.58 4.13 1iqeL1 CYS 89 HB2 0.01 -0.01 -0.05 -0.04 2.97 2.89 1iqeL1 CYS 89 HB3 0.03 0.08 -0.06 -0.04 2.97 2.98 1iqeL1 SER 90 H 0.01 0.00 -0.66 -0.55 8.46 7.26 1iqeL1 SER 90 HA 0.01 0.23 0.80 -0.75 4.49 4.78 1iqeL1 SER 90 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 1iqeL1 SER 90 HB3 0.00 -0.00 -0.05 -0.04 3.93 3.83 1iqeL1 LEU 91 H 0.01 0.41 -0.20 -0.55 8.37 8.03 1iqeL1 LEU 91 HA 0.00 0.15 0.59 -0.75 4.35 4.33 1iqeL1 LEU 91 HB2 0.00 0.02 0.16 -0.04 1.64 1.78 1iqeL1 LEU 91 HB3 0.00 -0.06 0.10 -0.04 1.64 1.64 1iqeL1 LEU 91 HG 0.00 0.05 0.01 -0.04 1.64 1.66 1iqeL1 LEU 91 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.73 1iqeL1 LEU 91 HD23 0.00 0.00 0.07 -0.04 0.89 0.92 1iqeL1 ASP 92 H 0.01 -0.18 -0.08 -0.55 8.40 7.60 1iqeL1 ASP 92 HA 0.00 0.18 0.27 -0.75 4.63 4.33 1iqeL1 ASP 92 HB2 0.00 0.20 -0.18 -0.04 2.71 2.69 1iqeL1 ASP 92 HB3 0.00 -0.10 0.02 -0.04 2.70 2.57 1iqeL1 ASN 93 H 0.01 0.19 -0.14 -0.55 8.53 8.05 1iqeL1 ASN 93 HA 0.02 0.41 0.41 -0.75 4.76 4.85 1iqeL1 ASN 93 HB2 0.01 -0.04 -0.36 -0.04 2.88 2.45 1iqeL1 ASN 93 HB3 0.00 0.12 0.09 -0.04 2.79 2.96 1iqeL1 ASN 93 HD21 0.01 0.48 -0.09 -0.04 7.03 7.39 1iqeL1 ASN 93 HD22 -0.01 -0.10 -0.27 -0.04 7.74 7.33 1iqeL1 GLY 94 H 0.01 -0.16 -0.28 -0.55 8.43 7.46 1iqeL1 GLY 94 HA2 0.01 0.10 0.13 -0.51 4.01 3.74 1iqeL1 GLY 94 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 1iqeL1 ASP 95 H 0.00 0.14 -0.45 -0.55 8.40 7.54 1iqeL1 ASP 95 HA -0.00 0.09 0.24 -0.75 4.63 4.21 1iqeL1 ASP 95 HB2 0.00 -0.10 -0.22 -0.04 2.71 2.35 1iqeL1 ASP 95 HB3 0.00 0.15 -0.03 -0.04 2.70 2.78 1iqeL1 CYS 96 H 0.00 0.15 -0.92 -0.55 8.50 7.18 1iqeL1 CYS 96 HA -0.02 0.03 0.35 -0.75 4.58 4.18 1iqeL1 CYS 96 HB2 -0.00 0.13 -0.01 -0.04 2.97 3.05 1iqeL1 CYS 96 HB3 -0.03 -0.27 0.18 -0.04 2.97 2.81 1iqeL1 ASP 97 H -0.07 0.07 0.09 -0.55 8.40 7.95 1iqeL1 ASP 97 HA -0.06 0.19 0.83 -0.75 4.63 4.84 1iqeL1 ASP 97 HB2 -0.09 0.19 0.04 -0.04 2.71 2.81 1iqeL1 ASP 97 HB3 -0.16 -0.00 -0.04 -0.04 2.70 2.46 1iqeL1 GLN 98 H -0.15 0.04 0.10 -0.55 8.47 7.91 1iqeL1 GLN 98 HA -0.18 0.18 0.73 -0.75 4.36 4.34 1iqeL1 GLN 98 HB2 -0.63 0.19 0.28 -0.04 2.15 1.95 1iqeL1 GLN 98 HB3 -0.78 -0.10 0.22 -0.04 2.02 1.31 1iqeL1 GLN 98 HG2 -0.35 0.14 -0.10 -0.04 2.40 2.05 1iqeL1 GLN 98 HG3 -0.35 -0.11 -0.44 -0.04 2.39 1.44 1iqeL1 GLN 98 HE21 -1.92 0.03 -0.08 -0.04 6.97 4.96 1iqeL1 GLN 98 HE22 -0.66 0.06 -0.08 -0.04 7.69 6.97 1iqeL1 PHE 99 H -0.90 0.02 0.12 -0.55 8.34 7.03 1iqeL1 PHE 99 HA 0.02 0.01 0.33 -0.75 4.62 4.23 1iqeL1 PHE 99 HB2 -0.07 -0.01 -0.13 -0.04 3.15 2.90 1iqeL1 PHE 99 HB3 0.02 0.02 0.02 -0.04 3.06 3.08 1iqeL1 PHE 99 HD2 -0.04 0.02 -0.16 -0.04 7.28 7.06 1iqeL1 PHE 99 HE2 -0.02 0.09 -0.32 -0.04 7.38 7.08 1iqeL1 PHE 99 HZ -0.02 -0.05 -0.02 -0.04 7.32 7.19 1iqeL1 CYS 100 H 0.26 0.17 0.23 -0.55 8.50 8.60 1iqeL1 CYS 100 HA 0.12 0.21 0.90 -0.75 4.58 5.06 1iqeL1 CYS 100 HB2 0.07 0.24 0.00 -0.04 2.97 3.24 1iqeL1 CYS 100 HB3 0.09 -0.12 0.10 -0.04 2.97 2.99 1iqeL1 HIS 101 H 0.17 0.70 0.33 -0.55 8.41 9.07 1iqeL1 HIS 101 HA 0.02 0.16 0.94 -0.75 4.63 4.99 1iqeL1 HIS 101 HB2 0.03 0.15 0.02 -0.04 3.26 3.42 1iqeL1 HIS 101 HB3 0.01 -0.02 -0.03 -0.04 3.20 3.12 1iqeL1 HIS 101 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.88 1iqeL1 HIS 101 HE1 -0.06 -0.04 -0.06 -0.04 7.75 7.55 1iqeL1 GLU 102 H 0.01 0.23 0.14 -0.55 8.60 8.44 1iqeL1 GLU 102 HA 0.04 0.23 0.95 -0.75 4.29 4.75 1iqeL1 GLU 102 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.16 1iqeL1 GLU 102 HB3 0.01 0.16 -0.01 -0.04 1.99 2.11 1iqeL1 GLU 102 HG2 0.01 0.04 -0.07 -0.04 2.34 2.29 1iqeL1 GLU 102 HG3 0.02 -0.05 -0.30 -0.04 2.34 1.96 1iqeL1 GLU 103 H 0.04 0.60 0.06 -0.55 8.60 8.75 1iqeL1 GLU 103 HA 0.04 0.06 0.60 -0.75 4.29 4.24 1iqeL1 GLU 103 HB2 0.04 -0.01 -0.02 -0.04 2.09 2.06 1iqeL1 GLU 103 HB3 0.03 0.08 0.04 -0.04 1.99 2.09 1iqeL1 GLU 103 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 1iqeL1 GLU 103 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 1iqeL1 GLN 104 H 0.01 0.34 -0.34 -0.55 8.47 7.94 1iqeL1 GLN 104 HA 0.00 0.01 0.26 -0.75 4.36 3.89 1iqeL1 GLN 104 HB2 0.01 0.09 -0.32 -0.04 2.15 1.89 1iqeL1 GLN 104 HB3 0.01 -0.01 0.19 -0.04 2.02 2.16 1iqeL1 GLN 104 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 1iqeL1 GLN 104 HG3 0.01 0.00 -0.03 -0.04 2.39 2.33 1iqeL1 GLN 104 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1iqeL1 GLN 104 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1iqeL1 ASN 105 H 0.01 0.05 0.30 -0.55 8.53 8.34 1iqeL1 ASN 105 HA 0.01 -0.03 0.38 -0.75 4.76 4.36 1iqeL1 ASN 105 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 1iqeL1 ASN 105 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1iqeL1 ASN 105 HD21 0.01 -0.05 0.07 -0.04 7.03 7.02 1iqeL1 ASN 105 HD22 0.01 -0.07 0.10 -0.04 7.74 7.74 1iqeL1 SER 106 H 0.01 0.11 -0.02 -0.55 8.46 8.01 1iqeL1 SER 106 HA 0.01 0.42 1.00 -0.75 4.49 5.17 1iqeL1 SER 106 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.86 1iqeL1 SER 106 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1iqeL1 VAL 107 H 0.02 0.22 0.15 -0.55 8.24 8.08 1iqeL1 VAL 107 HA 0.04 0.11 0.84 -0.75 4.13 4.36 1iqeL1 VAL 107 HB 0.02 -0.20 -0.03 -0.04 2.12 1.88 1iqeL1 VAL 107 HG13 0.01 0.04 0.06 -0.04 0.97 1.04 1iqeL1 VAL 107 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1iqeL1 VAL 108 H 0.07 0.84 0.32 -0.55 8.24 8.92 1iqeL1 VAL 108 HA 0.03 0.22 1.02 -0.75 4.13 4.64 1iqeL1 VAL 108 HB 0.08 -0.14 -0.04 -0.04 2.12 1.98 1iqeL1 VAL 108 HG13 0.00 0.00 -0.21 -0.04 0.97 0.73 1iqeL1 VAL 108 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.77 1iqeL1 CYS 109 H 0.01 0.25 0.20 -0.55 8.50 8.42 1iqeL1 CYS 109 HA 0.03 0.17 0.89 -0.75 4.58 4.92 1iqeL1 CYS 109 HB2 -0.00 0.28 0.18 -0.04 2.97 3.38 1iqeL1 CYS 109 HB3 -0.02 -0.06 0.20 -0.04 2.97 3.04 1iqeL1 SER 110 H -0.01 0.48 0.23 -0.55 8.46 8.62 1iqeL1 SER 110 HA 0.00 0.07 0.40 -0.75 4.49 4.21 1iqeL1 SER 110 HB2 0.06 -0.04 0.12 -0.04 3.95 4.05 1iqeL1 SER 110 HB3 -0.01 0.16 -0.17 -0.04 3.93 3.87 1iqeL1 CYS 111 H 0.04 0.25 0.13 -0.55 8.50 8.36 1iqeL1 CYS 111 HA -0.59 0.10 0.86 -0.75 4.58 4.20 1iqeL1 CYS 111 HB2 0.02 0.11 -0.22 -0.04 2.97 2.84 1iqeL1 CYS 111 HB3 -0.35 -0.03 0.02 -0.04 2.97 2.57 1iqeL1 ALA 112 H -0.45 0.12 0.09 -0.55 8.40 7.61 1iqeL1 ALA 112 HA 0.40 0.08 0.51 -0.75 4.34 4.57 1iqeL1 ALA 112 HB3 0.11 0.02 0.06 -0.04 1.41 1.56 1iqeL1 ARG 113 H 0.17 0.00 0.16 -0.55 8.46 8.23 1iqeL1 ARG 113 HA 0.10 0.02 0.42 -0.75 4.34 4.13 1iqeL1 ARG 113 HB2 0.10 -0.03 0.20 -0.04 1.90 2.12 1iqeL1 ARG 113 HB3 0.08 0.04 0.02 -0.04 1.80 1.89 1iqeL1 ARG 113 HG2 0.05 0.02 0.06 -0.04 1.67 1.75 1iqeL1 ARG 113 HG3 0.05 0.01 0.09 -0.04 1.67 1.79 1iqeL1 ARG 113 HD2 0.04 0.03 0.05 -0.04 3.22 3.31 1iqeL1 ARG 113 HD3 0.08 -0.01 0.10 -0.04 3.22 3.35 1iqeL1 GLY 114 H 0.06 0.13 0.23 -0.55 8.43 8.31 1iqeL1 GLY 114 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1iqeL1 GLY 114 HA3 -0.03 0.12 0.77 -0.51 4.01 4.36 1iqeL1 TYR 115 H 0.17 0.35 0.07 -0.55 8.29 8.33 1iqeL1 TYR 115 HA -0.02 0.22 1.01 -0.75 4.56 5.02 1iqeL1 TYR 115 HB2 -0.04 0.10 -0.08 -0.04 3.06 2.99 1iqeL1 TYR 115 HB3 -0.05 -0.05 -0.18 -0.04 2.98 2.66 1iqeL1 TYR 115 HD2 -0.03 0.03 -0.46 -0.04 7.15 6.65 1iqeL1 TYR 115 HE2 -0.03 0.09 -0.13 -0.04 6.85 6.74 1iqeL1 THR 116 H 0.07 1.00 0.36 -0.55 8.28 9.16 1iqeL1 THR 116 HA 0.04 0.13 0.89 -0.75 4.39 4.70 1iqeL1 THR 116 HB 0.01 0.06 -0.04 -0.04 4.32 4.32 1iqeL1 THR 116 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 1iqeL1 LEU 117 H 0.02 0.13 0.10 -0.55 8.37 8.08 1iqeL1 LEU 117 HA 0.01 0.06 0.45 -0.75 4.35 4.12 1iqeL1 LEU 117 HB2 0.01 -0.07 0.06 -0.04 1.64 1.59 1iqeL1 LEU 117 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 1iqeL1 LEU 117 HG -0.00 -0.01 -0.26 -0.04 1.64 1.33 1iqeL1 LEU 117 HD13 -0.02 0.01 -0.30 -0.04 0.93 0.58 1iqeL1 LEU 117 HD23 0.00 0.06 -0.10 -0.04 0.89 0.80 1iqeL1 ALA 118 H 0.01 0.53 0.18 -0.55 8.40 8.57 1iqeL1 ALA 118 HA 0.01 0.08 0.27 -0.75 4.34 3.95 1iqeL1 ALA 118 HB3 0.00 -0.05 -0.03 -0.04 1.41 1.29 1iqeL1 ASP 119 H 0.00 0.13 0.13 -0.55 8.40 8.11 1iqeL1 ASP 119 HA 0.00 0.19 0.44 -0.75 4.63 4.51 1iqeL1 ASP 119 HB2 0.00 -0.04 0.11 -0.04 2.71 2.73 1iqeL1 ASP 119 HB3 0.00 0.05 0.03 -0.04 2.70 2.73 1iqeL1 ASN 120 H 0.00 0.02 -0.14 -0.55 8.53 7.87 1iqeL1 ASN 120 HA 0.00 0.17 0.49 -0.75 4.76 4.67 1iqeL1 ASN 120 HB2 -0.00 0.09 0.11 -0.04 2.88 3.04 1iqeL1 ASN 120 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 1iqeL1 ASN 120 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 1iqeL1 ASN 120 HD22 -0.00 0.07 0.02 -0.04 7.74 7.78 1iqeL1 GLY 121 H 0.00 0.25 -0.89 -0.55 8.43 7.25 1iqeL1 GLY 121 HA2 0.00 0.10 0.13 -0.51 4.01 3.74 1iqeL1 GLY 121 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 1iqeL1 LYS 122 H -0.00 -0.14 -0.43 -0.55 8.42 7.30 1iqeL1 LYS 122 HA -0.01 0.19 0.91 -0.75 4.32 4.65 1iqeL1 LYS 122 HB2 -0.01 -0.22 0.04 -0.04 1.87 1.64 1iqeL1 LYS 122 HB3 -0.01 0.26 0.01 -0.04 1.79 2.01 1iqeL1 LYS 122 HG2 -0.00 0.08 -0.21 -0.04 1.46 1.29 1iqeL1 LYS 122 HG3 -0.00 0.13 -0.44 -0.04 1.46 1.11 1iqeL1 LYS 122 HD2 -0.00 -0.11 -0.05 -0.04 1.69 1.49 1iqeL1 LYS 122 HD3 -0.00 0.22 -0.03 -0.04 1.68 1.82 1iqeL1 LYS 122 HE2 0.00 0.10 -0.08 -0.04 2.99 2.96 1iqeL1 LYS 122 HE3 0.00 0.01 -0.05 -0.04 2.99 2.90 1iqeL1 ALA 123 H -0.01 0.07 0.04 -0.55 8.40 7.95 1iqeL1 ALA 123 HA -0.03 0.09 0.33 -0.75 4.34 3.98 1iqeL1 ALA 123 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1iqeL1 CYS 124 H -0.03 0.19 0.18 -0.55 8.50 8.29 1iqeL1 CYS 124 HA 0.02 0.15 1.01 -0.75 4.58 5.01 1iqeL1 CYS 124 HB2 -0.15 0.01 0.03 -0.04 2.97 2.82 1iqeL1 CYS 124 HB3 0.02 0.01 -0.11 -0.04 2.97 2.85 1iqeL1 ILE 125 H 0.11 0.66 0.26 -0.55 8.25 8.73 1iqeL1 ILE 125 HA 0.06 0.23 0.92 -0.75 4.18 4.64 1iqeL1 ILE 125 HB 0.02 0.01 0.03 -0.04 1.89 1.92 1iqeL1 ILE 125 HG12 0.02 -0.07 -0.22 -0.04 1.49 1.19 1iqeL1 ILE 125 HG13 0.01 -0.04 -0.10 -0.04 1.21 1.04 1iqeL1 ILE 125 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.80 1iqeL1 ILE 125 HD13 0.02 0.07 -0.26 -0.04 0.88 0.67 1iqeL1 PRO 126 HA -0.49 0.19 0.83 -0.51 4.44 4.46 1iqeL1 PRO 126 HB2 -0.29 0.13 0.05 -0.04 2.28 2.13 1iqeL1 PRO 126 HB3 -0.58 0.00 0.07 -0.04 2.02 1.47 1iqeL1 PRO 126 HG2 -0.11 0.06 0.15 -0.04 2.03 2.09 1iqeL1 PRO 126 HG3 -0.08 0.04 0.09 -0.04 2.03 2.04 1iqeL1 PRO 126 HD2 -0.02 0.07 0.26 -0.04 3.68 3.94 1iqeL1 PRO 126 HD3 0.06 0.19 0.17 -0.04 3.65 4.02 1iqeL1 THR 127 H -0.19 0.46 0.27 -0.55 8.28 8.28 1iqeL1 THR 127 HA -0.07 0.10 0.50 -0.75 4.39 4.17 1iqeL1 THR 127 HB -0.04 -0.02 0.05 -0.04 4.32 4.27 1iqeL1 THR 127 HG23 -0.05 0.05 -0.16 -0.04 1.22 1.02 1iqeL1 GLY 128 H -0.15 0.07 -0.04 -0.55 8.43 7.76 1iqeL1 GLY 128 HA2 -0.08 0.24 0.86 -0.51 4.01 4.53 1iqeL1 GLY 128 HA3 -0.07 -0.04 0.26 -0.51 4.01 3.65 1iqeL1 PRO 129 HA -0.25 0.17 0.60 -0.51 4.44 4.44 1iqeL1 PRO 129 HB2 -0.50 0.04 0.03 -0.04 2.28 1.81 1iqeL1 PRO 129 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 1iqeL1 PRO 129 HG2 -0.12 0.03 0.03 -0.04 2.03 1.93 1iqeL1 PRO 129 HG3 -0.08 0.04 0.05 -0.04 2.03 2.00 1iqeL1 PRO 129 HD2 -0.05 0.06 0.20 -0.04 3.68 3.85 1iqeL1 PRO 129 HD3 -0.08 0.17 0.15 -0.04 3.65 3.85 1iqeL1 TYR 130 H -0.08 0.05 -0.19 -0.55 8.29 7.52 1iqeL1 TYR 130 HA -0.02 0.29 0.85 -0.75 4.56 4.92 1iqeL1 TYR 130 HB2 -0.02 -0.07 0.09 -0.04 3.06 3.02 1iqeL1 TYR 130 HB3 -0.01 -0.00 0.09 -0.04 2.98 3.02 1iqeL1 TYR 130 HD2 -0.01 0.00 -0.01 -0.04 7.15 7.09 1iqeL1 TYR 130 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 1iqeL1 PRO 131 HA -0.06 0.02 0.57 -0.51 4.44 4.46 1iqeL1 PRO 131 HB2 -0.32 0.11 -0.06 -0.04 2.28 1.97 1iqeL1 PRO 131 HB3 -0.36 -0.02 0.03 -0.04 2.02 1.63 1iqeL1 PRO 131 HG2 -0.00 -0.01 -0.02 -0.04 2.03 1.96 1iqeL1 PRO 131 HG3 -0.13 0.07 -0.03 -0.04 2.03 1.90 1iqeL1 PRO 131 HD2 -0.06 0.24 -0.13 -0.04 3.68 3.70 1iqeL1 PRO 131 HD3 -0.14 0.18 -0.51 -0.04 3.65 3.14 1iqeL1 CYS 132 H 0.08 0.14 0.15 -0.55 8.50 8.33 1iqeL1 CYS 132 HA 0.09 0.05 0.40 -0.75 4.58 4.37 1iqeL1 CYS 132 HB2 0.09 -0.04 0.07 -0.04 2.97 3.06 1iqeL1 CYS 132 HB3 0.09 0.02 0.13 -0.04 2.97 3.18 1iqeL1 GLY 133 H 0.07 0.11 0.13 -0.55 8.43 8.20 1iqeL1 GLY 133 HA2 0.05 -0.03 0.31 -0.51 4.01 3.84 1iqeL1 GLY 133 HA3 0.06 0.10 0.46 -0.51 4.01 4.12 1iqeL1 LYS 134 H 0.09 0.34 -0.35 -0.55 8.42 7.95 1iqeL1 LYS 134 HA 0.06 0.15 1.03 -0.75 4.32 4.81 1iqeL1 LYS 134 HB2 0.09 0.10 -0.08 -0.04 1.87 1.94 1iqeL1 LYS 134 HB3 0.06 0.06 -0.12 -0.04 1.79 1.75 1iqeL1 LYS 134 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.43 1iqeL1 LYS 134 HG3 0.05 -0.03 0.04 -0.04 1.46 1.49 1iqeL1 LYS 134 HD2 0.09 0.09 -0.32 -0.04 1.69 1.50 1iqeL1 LYS 134 HD3 0.22 0.02 -0.19 -0.04 1.68 1.69 1iqeL1 LYS 134 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.95 1iqeL1 LYS 134 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 1iqeL1 GLN 135 H 0.04 0.12 0.13 -0.55 8.47 8.21 1iqeL1 GLN 135 HA 0.04 0.03 0.46 -0.75 4.36 4.13 1iqeL1 GLN 135 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 1iqeL1 GLN 135 HB3 0.03 0.03 -0.01 -0.04 2.02 2.02 1iqeL1 GLN 135 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 1iqeL1 GLN 135 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 1iqeL1 GLN 135 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 1iqeL1 GLN 135 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1iqeL1 THR 136 H 0.05 0.10 0.15 -0.55 8.28 8.02 1iqeL1 THR 136 HA 0.12 0.15 0.71 -0.75 4.39 4.61 1iqeL1 THR 136 HB 0.25 0.06 0.03 -0.04 4.32 4.62 1iqeL1 THR 136 HG23 0.10 0.01 0.03 -0.04 1.22 1.32 1iqeL1 LEU 137 H 0.06 0.19 0.07 -0.55 8.37 8.14 1iqeL1 LEU 137 HA 0.04 0.24 0.75 -0.75 4.35 4.62 1iqeL1 LEU 137 HB2 0.02 0.00 0.05 -0.04 1.64 1.67 1iqeL1 LEU 137 HB3 0.02 0.02 -0.06 -0.04 1.64 1.57 1iqeL1 LEU 137 HG 0.03 0.12 -0.02 -0.04 1.64 1.73 1iqeL1 LEU 137 HD13 0.01 -0.01 0.08 -0.04 0.93 0.97 1iqeL1 LEU 137 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86