============================================================================= 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 10.841 24.907 38.040 -99.200 -91.000 HIS 15 0.900 4.925 23.676 42.492 -99.200 -91.000 TYR 29 0.840 19.204 28.381 38.240 -99.200 -91.000 TYR 44 0.840 29.654 28.679 31.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqiL1 LYS 87 HA 0.01 -0.10 -0.22 -0.75 4.32 3.25 1iqiL1 LYS 87 HB2 0.01 0.46 -0.13 -0.04 1.87 2.17 1iqiL1 LYS 87 HB3 0.01 -0.05 0.00 -0.04 1.79 1.70 1iqiL1 LYS 87 HG2 0.00 -0.38 0.10 -0.04 1.46 1.14 1iqiL1 LYS 87 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 1iqiL1 LYS 87 HD2 0.00 0.23 0.03 -0.04 1.69 1.91 1iqiL1 LYS 87 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1iqiL1 LYS 87 HE2 -0.00 -0.15 0.03 -0.04 2.99 2.83 1iqiL1 LYS 87 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 1iqiL1 LEU 88 H 0.01 0.06 0.02 -0.55 8.37 7.91 1iqiL1 LEU 88 HA 0.00 0.02 0.38 -0.75 4.35 4.00 1iqiL1 LEU 88 HB2 0.00 0.30 -0.11 -0.04 1.64 1.79 1iqiL1 LEU 88 HB3 0.01 -0.01 0.49 -0.04 1.64 2.08 1iqiL1 LEU 88 HG 0.00 -0.30 0.07 -0.04 1.64 1.37 1iqiL1 LEU 88 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 1iqiL1 LEU 88 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 1iqiL1 CYS 89 H 0.01 0.21 0.06 -0.55 8.50 8.24 1iqiL1 CYS 89 HA 0.02 0.02 0.31 -0.75 4.58 4.18 1iqiL1 CYS 89 HB2 0.01 0.02 -0.04 -0.04 2.97 2.92 1iqiL1 CYS 89 HB3 0.03 0.08 0.01 -0.04 2.97 3.05 1iqiL1 SER 90 H 0.01 -0.22 -1.08 -0.55 8.46 6.62 1iqiL1 SER 90 HA 0.00 0.17 0.54 -0.75 4.49 4.45 1iqiL1 SER 90 HB2 0.00 0.05 -0.05 -0.04 3.95 3.91 1iqiL1 SER 90 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 1iqiL1 LEU 91 H 0.01 0.28 -0.13 -0.55 8.37 7.98 1iqiL1 LEU 91 HA 0.00 0.08 0.37 -0.75 4.35 4.05 1iqiL1 LEU 91 HB2 0.00 0.03 0.17 -0.04 1.64 1.80 1iqiL1 LEU 91 HB3 0.00 -0.10 0.19 -0.04 1.64 1.69 1iqiL1 LEU 91 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 1iqiL1 LEU 91 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 1iqiL1 LEU 91 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1iqiL1 ASP 92 H 0.01 0.10 -0.13 -0.55 8.40 7.82 1iqiL1 ASP 92 HA 0.00 0.26 0.68 -0.75 4.63 4.83 1iqiL1 ASP 92 HB2 0.00 0.06 -0.13 -0.04 2.71 2.59 1iqiL1 ASP 92 HB3 0.00 -0.03 0.10 -0.04 2.70 2.72 1iqiL1 ASN 93 H 0.01 0.35 -0.30 -0.55 8.53 8.04 1iqiL1 ASN 93 HA 0.02 0.20 0.30 -0.75 4.76 4.53 1iqiL1 ASN 93 HB2 0.01 0.02 -0.08 -0.04 2.88 2.79 1iqiL1 ASN 93 HB3 0.00 0.13 -0.04 -0.04 2.79 2.84 1iqiL1 ASN 93 HD21 0.02 0.69 -0.06 -0.04 7.03 7.63 1iqiL1 ASN 93 HD22 -0.00 -0.01 -0.16 -0.04 7.74 7.52 1iqiL1 GLY 94 H 0.01 0.04 -0.34 -0.55 8.43 7.61 1iqiL1 GLY 94 HA2 0.01 0.09 0.10 -0.51 4.01 3.70 1iqiL1 GLY 94 HA3 0.02 -0.01 0.19 -0.51 4.01 3.71 1iqiL1 ASP 95 H 0.00 0.78 -0.79 -0.55 8.40 7.85 1iqiL1 ASP 95 HA -0.00 0.04 0.28 -0.75 4.63 4.20 1iqiL1 ASP 95 HB2 0.00 -0.12 -0.18 -0.04 2.71 2.36 1iqiL1 ASP 95 HB3 0.00 0.26 0.19 -0.04 2.70 3.11 1iqiL1 CYS 96 H 0.00 0.64 -0.16 -0.55 8.50 8.44 1iqiL1 CYS 96 HA -0.02 0.07 0.49 -0.75 4.58 4.37 1iqiL1 CYS 96 HB2 0.00 0.15 -0.02 -0.04 2.97 3.06 1iqiL1 CYS 96 HB3 -0.02 -0.26 0.12 -0.04 2.97 2.77 1iqiL1 ASP 97 H -0.07 0.11 0.22 -0.55 8.40 8.12 1iqiL1 ASP 97 HA -0.07 0.19 0.85 -0.75 4.63 4.84 1iqiL1 ASP 97 HB2 -0.11 0.06 0.19 -0.04 2.71 2.80 1iqiL1 ASP 97 HB3 -0.17 -0.03 0.04 -0.04 2.70 2.50 1iqiL1 GLN 98 H -0.12 0.03 0.03 -0.55 8.47 7.86 1iqiL1 GLN 98 HA -0.17 0.20 0.77 -0.75 4.36 4.41 1iqiL1 GLN 98 HB2 -0.55 0.17 0.39 -0.04 2.15 2.12 1iqiL1 GLN 98 HB3 -0.66 -0.03 0.16 -0.04 2.02 1.45 1iqiL1 GLN 98 HG2 -0.34 0.29 -0.59 -0.04 2.40 1.71 1iqiL1 GLN 98 HG3 -0.36 -0.06 -0.21 -0.04 2.39 1.72 1iqiL1 GLN 98 HE21 -1.22 0.01 -0.07 -0.04 6.97 5.64 1iqiL1 GLN 98 HE22 -0.58 0.11 -0.07 -0.04 7.69 7.10 1iqiL1 PHE 99 H -0.59 0.09 0.17 -0.55 8.34 7.46 1iqiL1 PHE 99 HA 0.02 0.00 0.39 -0.75 4.62 4.28 1iqiL1 PHE 99 HB2 -0.08 -0.03 -0.06 -0.04 3.15 2.93 1iqiL1 PHE 99 HB3 -0.03 0.01 -0.04 -0.04 3.06 2.96 1iqiL1 PHE 99 HD2 -0.02 0.03 -0.18 -0.04 7.28 7.07 1iqiL1 PHE 99 HE2 0.00 0.06 -0.14 -0.04 7.38 7.26 1iqiL1 PHE 99 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.20 1iqiL1 CYS 100 H 0.25 0.17 0.22 -0.55 8.50 8.59 1iqiL1 CYS 100 HA 0.12 0.19 0.86 -0.75 4.58 5.00 1iqiL1 CYS 100 HB2 0.07 0.23 -0.13 -0.04 2.97 3.10 1iqiL1 CYS 100 HB3 0.10 -0.06 0.05 -0.04 2.97 3.02 1iqiL1 HIS 101 H 0.17 0.51 0.18 -0.55 8.41 8.72 1iqiL1 HIS 101 HA 0.01 0.14 1.03 -0.75 4.63 5.05 1iqiL1 HIS 101 HB2 0.02 0.22 0.15 -0.04 3.26 3.62 1iqiL1 HIS 101 HB3 0.01 -0.07 -0.01 -0.04 3.20 3.08 1iqiL1 HIS 101 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.84 1iqiL1 HIS 101 HE1 -0.09 -0.03 -0.08 -0.04 7.75 7.51 1iqiL1 GLU 102 H -0.02 0.17 0.07 -0.55 8.60 8.28 1iqiL1 GLU 102 HA 0.03 0.18 0.54 -0.75 4.29 4.28 1iqiL1 GLU 102 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 1iqiL1 GLU 102 HB3 -0.00 0.18 0.16 -0.04 1.99 2.29 1iqiL1 GLU 102 HG2 0.01 -0.32 0.09 -0.04 2.34 2.08 1iqiL1 GLU 102 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1iqiL1 GLU 103 H 0.08 0.28 -0.77 -0.55 8.60 7.65 1iqiL1 GLU 103 HA 0.03 -0.08 0.31 -0.75 4.29 3.80 1iqiL1 GLU 103 HB2 0.08 0.01 0.02 -0.04 2.09 2.16 1iqiL1 GLU 103 HB3 0.04 0.02 -0.10 -0.04 1.99 1.91 1iqiL1 GLU 103 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 1iqiL1 GLU 103 HG3 0.06 -0.03 0.01 -0.04 2.34 2.33 1iqiL1 GLN 104 H 0.01 -0.00 0.16 -0.55 8.47 8.09 1iqiL1 GLN 104 HA 0.01 -0.01 0.36 -0.75 4.36 3.96 1iqiL1 GLN 104 HB2 0.01 -0.03 0.21 -0.04 2.15 2.30 1iqiL1 GLN 104 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1iqiL1 GLN 104 HG2 0.01 -0.09 0.08 -0.04 2.40 2.37 1iqiL1 GLN 104 HG3 0.01 0.01 -0.00 -0.04 2.39 2.37 1iqiL1 GLN 104 HE21 0.03 -0.06 -0.24 -0.04 6.97 6.65 1iqiL1 GLN 104 HE22 0.02 -0.01 -0.23 -0.04 7.69 7.43 1iqiL1 ASN 105 H 0.01 -0.00 0.20 -0.55 8.53 8.19 1iqiL1 ASN 105 HA 0.00 0.12 0.63 -0.75 4.76 4.76 1iqiL1 ASN 105 HB2 0.00 0.03 0.05 -0.04 2.88 2.93 1iqiL1 ASN 105 HB3 0.00 -0.04 0.10 -0.04 2.79 2.81 1iqiL1 ASN 105 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 1iqiL1 ASN 105 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 1iqiL1 SER 106 H 0.01 -0.01 -0.01 -0.55 8.46 7.90 1iqiL1 SER 106 HA 0.01 0.48 0.98 -0.75 4.49 5.21 1iqiL1 SER 106 HB2 0.01 -0.09 0.01 -0.04 3.95 3.84 1iqiL1 SER 106 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 1iqiL1 VAL 107 H 0.02 0.16 0.16 -0.55 8.24 8.02 1iqiL1 VAL 107 HA 0.04 0.13 0.80 -0.75 4.13 4.34 1iqiL1 VAL 107 HB 0.02 0.02 -0.10 -0.04 2.12 2.01 1iqiL1 VAL 107 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 1iqiL1 VAL 107 HG23 0.03 -0.05 -0.17 -0.04 0.95 0.72 1iqiL1 VAL 108 H 0.07 0.47 0.31 -0.55 8.24 8.54 1iqiL1 VAL 108 HA 0.02 0.20 1.00 -0.75 4.13 4.60 1iqiL1 VAL 108 HB 0.07 -0.11 0.18 -0.04 2.12 2.22 1iqiL1 VAL 108 HG13 0.01 0.02 -0.09 -0.04 0.97 0.86 1iqiL1 VAL 108 HG23 0.03 0.02 -0.25 -0.04 0.95 0.71 1iqiL1 CYS 109 H 0.01 0.27 0.17 -0.55 8.50 8.41 1iqiL1 CYS 109 HA 0.03 0.18 0.78 -0.75 4.58 4.81 1iqiL1 CYS 109 HB2 -0.00 0.17 0.07 -0.04 2.97 3.17 1iqiL1 CYS 109 HB3 -0.01 -0.08 0.11 -0.04 2.97 2.95 1iqiL1 SER 110 H 0.02 0.68 0.28 -0.55 8.46 8.89 1iqiL1 SER 110 HA 0.01 0.06 0.49 -0.75 4.49 4.29 1iqiL1 SER 110 HB2 0.06 -0.02 0.08 -0.04 3.95 4.04 1iqiL1 SER 110 HB3 -0.03 0.12 -0.27 -0.04 3.93 3.71 1iqiL1 CYS 111 H 0.04 0.18 0.08 -0.55 8.50 8.25 1iqiL1 CYS 111 HA -0.50 0.11 0.96 -0.75 4.58 4.40 1iqiL1 CYS 111 HB2 0.03 0.15 -0.15 -0.04 2.97 2.95 1iqiL1 CYS 111 HB3 -0.30 -0.05 0.04 -0.04 2.97 2.62 1iqiL1 ALA 112 H -0.31 0.10 0.07 -0.55 8.40 7.71 1iqiL1 ALA 112 HA 0.34 0.13 0.53 -0.75 4.34 4.58 1iqiL1 ALA 112 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1iqiL1 ARG 113 H 0.16 0.13 0.15 -0.55 8.46 8.34 1iqiL1 ARG 113 HA 0.09 0.13 0.58 -0.75 4.34 4.39 1iqiL1 ARG 113 HB2 0.06 -0.00 0.14 -0.04 1.90 2.06 1iqiL1 ARG 113 HB3 0.05 0.04 0.06 -0.04 1.80 1.90 1iqiL1 ARG 113 HG2 0.05 0.03 0.05 -0.04 1.67 1.76 1iqiL1 ARG 113 HG3 0.08 0.05 0.03 -0.04 1.67 1.79 1iqiL1 ARG 113 HD2 0.09 0.05 0.05 -0.04 3.22 3.37 1iqiL1 ARG 113 HD3 0.15 -0.12 0.14 -0.04 3.22 3.36 1iqiL1 GLY 114 H 0.02 0.28 0.22 -0.55 8.43 8.40 1iqiL1 GLY 114 HA2 -0.08 0.01 0.35 -0.51 4.01 3.78 1iqiL1 GLY 114 HA3 -0.16 0.14 0.88 -0.51 4.01 4.35 1iqiL1 TYR 115 H 0.12 0.25 -0.07 -0.55 8.29 8.04 1iqiL1 TYR 115 HA -0.02 0.37 0.90 -0.75 4.56 5.06 1iqiL1 TYR 115 HB2 -0.05 0.05 -0.08 -0.04 3.06 2.94 1iqiL1 TYR 115 HB3 -0.05 -0.07 -0.03 -0.04 2.98 2.79 1iqiL1 TYR 115 HD2 -0.05 -0.03 -0.52 -0.04 7.15 6.51 1iqiL1 TYR 115 HE2 -0.05 0.05 -0.15 -0.04 6.85 6.67 1iqiL1 THR 116 H 0.14 0.40 0.26 -0.55 8.28 8.54 1iqiL1 THR 116 HA 0.05 0.08 0.62 -0.75 4.39 4.38 1iqiL1 THR 116 HB 0.02 0.04 -0.01 -0.04 4.32 4.34 1iqiL1 THR 116 HG23 0.02 0.00 -0.20 -0.04 1.22 1.00 1iqiL1 LEU 117 H 0.02 0.14 0.11 -0.55 8.37 8.10 1iqiL1 LEU 117 HA -0.00 0.20 0.66 -0.75 4.35 4.46 1iqiL1 LEU 117 HB2 0.00 -0.07 0.04 -0.04 1.64 1.57 1iqiL1 LEU 117 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 1iqiL1 LEU 117 HG -0.01 -0.08 -0.20 -0.04 1.64 1.31 1iqiL1 LEU 117 HD13 -0.03 0.08 -0.45 -0.04 0.93 0.50 1iqiL1 LEU 117 HD23 -0.00 0.05 -0.18 -0.04 0.89 0.72 1iqiL1 ALA 118 H -0.00 0.77 0.28 -0.55 8.40 8.90 1iqiL1 ALA 118 HA 0.01 0.14 0.39 -0.75 4.34 4.11 1iqiL1 ALA 118 HB3 -0.00 -0.05 0.10 -0.04 1.41 1.42 1iqiL1 ASP 119 H 0.00 0.17 0.16 -0.55 8.40 8.19 1iqiL1 ASP 119 HA 0.00 0.14 0.38 -0.75 4.63 4.39 1iqiL1 ASP 119 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.72 1iqiL1 ASP 119 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 1iqiL1 ASN 120 H -0.00 -0.06 -0.48 -0.55 8.53 7.44 1iqiL1 ASN 120 HA -0.00 0.25 0.71 -0.75 4.76 4.97 1iqiL1 ASN 120 HB2 -0.00 0.10 0.14 -0.04 2.88 3.07 1iqiL1 ASN 120 HB3 -0.00 0.01 0.02 -0.04 2.79 2.78 1iqiL1 ASN 120 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.98 1iqiL1 ASN 120 HD22 -0.01 0.07 0.00 -0.04 7.74 7.77 1iqiL1 GLY 121 H -0.00 0.58 -0.38 -0.55 8.43 8.09 1iqiL1 GLY 121 HA2 -0.00 0.06 0.22 -0.51 4.01 3.78 1iqiL1 GLY 121 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 1iqiL1 LYS 122 H -0.01 -0.22 -0.40 -0.55 8.42 7.23 1iqiL1 LYS 122 HA -0.01 0.17 0.89 -0.75 4.32 4.62 1iqiL1 LYS 122 HB2 -0.01 -0.15 -0.03 -0.04 1.87 1.64 1iqiL1 LYS 122 HB3 -0.01 0.25 -0.01 -0.04 1.79 1.97 1iqiL1 LYS 122 HG2 -0.00 0.06 -0.17 -0.04 1.46 1.31 1iqiL1 LYS 122 HG3 -0.00 0.27 -0.28 -0.04 1.46 1.40 1iqiL1 LYS 122 HD2 -0.00 -0.11 -0.03 -0.04 1.69 1.51 1iqiL1 LYS 122 HD3 -0.00 0.19 -0.02 -0.04 1.68 1.80 1iqiL1 LYS 122 HE2 0.00 0.06 -0.02 -0.04 2.99 2.99 1iqiL1 LYS 122 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1iqiL1 ALA 123 H -0.02 -0.09 0.07 -0.55 8.40 7.82 1iqiL1 ALA 123 HA -0.04 0.20 0.61 -0.75 4.34 4.35 1iqiL1 ALA 123 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1iqiL1 CYS 124 H -0.07 0.26 0.17 -0.55 8.50 8.31 1iqiL1 CYS 124 HA -0.01 0.23 0.86 -0.75 4.58 4.90 1iqiL1 CYS 124 HB2 -0.28 0.04 0.08 -0.04 2.97 2.77 1iqiL1 CYS 124 HB3 -0.27 -0.01 -0.09 -0.04 2.97 2.57 1iqiL1 ILE 125 H 0.08 0.64 0.30 -0.55 8.25 8.73 1iqiL1 ILE 125 HA 0.10 0.21 0.98 -0.75 4.18 4.71 1iqiL1 ILE 125 HB 0.03 0.03 0.03 -0.04 1.89 1.94 1iqiL1 ILE 125 HG12 0.02 0.01 -0.14 -0.04 1.49 1.33 1iqiL1 ILE 125 HG13 0.02 -0.11 -0.23 -0.04 1.21 0.86 1iqiL1 ILE 125 HG23 0.01 0.03 0.03 -0.04 0.93 0.97 1iqiL1 ILE 125 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1iqiL1 PRO 126 HA -0.31 0.14 0.54 -0.51 4.44 4.29 1iqiL1 PRO 126 HB2 -0.09 0.05 -0.00 -0.04 2.28 2.20 1iqiL1 PRO 126 HB3 -0.20 0.04 0.15 -0.04 2.02 1.96 1iqiL1 PRO 126 HG2 -0.01 0.05 0.06 -0.04 2.03 2.10 1iqiL1 PRO 126 HG3 0.09 0.03 0.03 -0.04 2.03 2.14 1iqiL1 PRO 126 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1iqiL1 PRO 126 HD3 0.10 0.16 0.26 -0.04 3.65 4.14 1iqiL1 THR 127 H -0.17 0.02 0.32 -0.55 8.28 7.90 1iqiL1 THR 127 HA -0.04 0.19 0.84 -0.75 4.39 4.62 1iqiL1 THR 127 HB -0.03 -0.05 0.06 -0.04 4.32 4.26 1iqiL1 THR 127 HG23 -0.03 0.03 -0.28 -0.04 1.22 0.90 1iqiL1 GLY 128 H -0.12 -0.01 0.24 -0.55 8.43 8.00 1iqiL1 GLY 128 HA2 -0.03 0.25 0.85 -0.51 4.01 4.56 1iqiL1 GLY 128 HA3 -0.04 0.00 0.29 -0.51 4.01 3.76 1iqiL1 PRO 129 HA -0.18 0.11 0.47 -0.51 4.44 4.34 1iqiL1 PRO 129 HB2 0.09 0.02 0.01 -0.04 2.28 2.36 1iqiL1 PRO 129 HB3 -0.12 0.04 0.10 -0.04 2.02 2.00 1iqiL1 PRO 129 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 1iqiL1 PRO 129 HG3 -0.03 0.06 0.02 -0.04 2.03 2.04 1iqiL1 PRO 129 HD2 0.05 0.10 0.19 -0.04 3.68 3.97 1iqiL1 PRO 129 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 1iqiL1 TYR 130 H 0.03 0.02 -0.40 -0.55 8.29 7.38 1iqiL1 TYR 130 HA -0.03 0.29 0.87 -0.75 4.56 4.94 1iqiL1 TYR 130 HB2 -0.03 -0.07 0.06 -0.04 3.06 2.99 1iqiL1 TYR 130 HB3 -0.02 0.01 0.06 -0.04 2.98 2.98 1iqiL1 TYR 130 HD2 -0.01 -0.04 -0.11 -0.04 7.15 6.95 1iqiL1 TYR 130 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.74 1iqiL1 PRO 131 HA -0.17 -0.00 0.55 -0.51 4.44 4.30 1iqiL1 PRO 131 HB2 -0.10 0.06 -0.03 -0.04 2.28 2.17 1iqiL1 PRO 131 HB3 -0.65 -0.00 0.02 -0.04 2.02 1.35 1iqiL1 PRO 131 HG2 -0.15 0.05 0.03 -0.04 2.03 1.92 1iqiL1 PRO 131 HG3 -0.21 0.03 0.03 -0.04 2.03 1.84 1iqiL1 PRO 131 HD2 -0.12 0.12 0.07 -0.04 3.68 3.70 1iqiL1 PRO 131 HD3 -0.20 0.18 -0.73 -0.04 3.65 2.87 1iqiL1 CYS 132 H -0.04 0.12 0.17 -0.55 8.50 8.20 1iqiL1 CYS 132 HA 0.06 0.06 0.37 -0.75 4.58 4.32 1iqiL1 CYS 132 HB2 0.08 -0.02 0.10 -0.04 2.97 3.08 1iqiL1 CYS 132 HB3 0.05 0.04 0.17 -0.04 2.97 3.19 1iqiL1 GLY 133 H 0.06 0.11 0.13 -0.55 8.43 8.19 1iqiL1 GLY 133 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 1iqiL1 GLY 133 HA3 0.07 0.08 0.37 -0.51 4.01 4.01 1iqiL1 LYS 134 H 0.07 0.38 -0.53 -0.55 8.42 7.79 1iqiL1 LYS 134 HA 0.04 0.07 0.74 -0.75 4.32 4.41 1iqiL1 LYS 134 HB2 0.03 0.15 0.02 -0.04 1.87 2.03 1iqiL1 LYS 134 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 1iqiL1 LYS 134 HG2 0.14 0.04 -0.15 -0.04 1.46 1.46 1iqiL1 LYS 134 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.42 1iqiL1 LYS 134 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1iqiL1 LYS 134 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1iqiL1 LYS 134 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 1iqiL1 LYS 134 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1iqiL1 GLN 135 H 0.02 0.12 0.13 -0.55 8.47 8.20 1iqiL1 GLN 135 HA 0.04 0.04 0.47 -0.75 4.36 4.15 1iqiL1 GLN 135 HB2 0.02 -0.03 0.06 -0.04 2.15 2.15 1iqiL1 GLN 135 HB3 0.02 0.05 -0.07 -0.04 2.02 1.98 1iqiL1 GLN 135 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 1iqiL1 GLN 135 HG3 0.02 0.03 0.06 -0.04 2.39 2.45 1iqiL1 GLN 135 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1iqiL1 GLN 135 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 1iqiL1 THR 136 H 0.06 0.11 0.14 -0.55 8.28 8.04 1iqiL1 THR 136 HA 0.05 0.10 0.52 -0.75 4.39 4.30 1iqiL1 THR 136 HB 0.19 0.04 0.05 -0.04 4.32 4.56 1iqiL1 THR 136 HG23 0.24 0.02 0.05 -0.04 1.22 1.48 1iqiL1 LEU 137 H 0.00 0.20 0.10 -0.55 8.37 8.13 1iqiL1 LEU 137 HA 0.02 0.25 0.76 -0.75 4.35 4.62 1iqiL1 LEU 137 HB2 0.01 -0.00 0.03 -0.04 1.64 1.63 1iqiL1 LEU 137 HB3 0.01 0.05 -0.12 -0.04 1.64 1.54 1iqiL1 LEU 137 HG -0.00 -0.02 0.05 -0.04 1.64 1.63 1iqiL1 LEU 137 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1iqiL1 LEU 137 HD23 -0.02 0.02 0.10 -0.04 0.89 0.95