============================================================================= 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 66.669 25.058 14.429 -99.200 -91.000 HIS 15 0.900 71.014 31.045 16.660 -99.200 -91.000 TYR 29 0.840 66.764 16.629 10.718 -99.200 -91.000 TYR 44 0.840 59.648 6.158 9.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kqcL1 LYS 87 HA -0.00 -0.02 0.14 -0.75 4.32 3.69 3kqcL1 LYS 87 HB2 0.00 0.01 0.04 -0.04 1.87 1.87 3kqcL1 LYS 87 HB3 -0.00 -0.06 -0.16 -0.04 1.79 1.53 3kqcL1 LYS 87 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.43 3kqcL1 LYS 87 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.42 3kqcL1 LYS 87 HD2 -0.00 0.03 -0.17 -0.04 1.69 1.51 3kqcL1 LYS 87 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.51 3kqcL1 LYS 87 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3kqcL1 LYS 87 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 3kqcL1 LEU 88 H 0.00 0.20 0.04 -0.55 8.37 8.07 3kqcL1 LEU 88 HA 0.00 0.08 0.33 -0.75 4.35 4.01 3kqcL1 LEU 88 HB2 0.00 -0.04 -0.02 -0.04 1.64 1.54 3kqcL1 LEU 88 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 3kqcL1 LEU 88 HG 0.00 0.06 -0.17 -0.04 1.64 1.49 3kqcL1 LEU 88 HD13 0.01 0.00 -0.24 -0.04 0.93 0.65 3kqcL1 LEU 88 HD23 0.01 0.02 -0.03 -0.04 0.89 0.84 3kqcL1 CYS 89 H 0.00 0.14 0.09 -0.55 8.50 8.18 3kqcL1 CYS 89 HA 0.00 0.08 0.12 -0.75 4.58 4.03 3kqcL1 CYS 89 HB2 -0.01 -0.00 -0.04 -0.04 2.97 2.88 3kqcL1 CYS 89 HB3 -0.01 0.04 -0.06 -0.04 2.97 2.90 3kqcL1 SER 90 H -0.00 0.62 -0.27 -0.55 8.46 8.27 3kqcL1 SER 90 HA -0.01 0.07 0.51 -0.75 4.49 4.31 3kqcL1 SER 90 HB2 -0.00 0.17 0.04 -0.04 3.95 4.12 3kqcL1 SER 90 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 3kqcL1 LEU 91 H -0.00 0.39 -0.65 -0.55 8.37 7.56 3kqcL1 LEU 91 HA -0.00 0.11 0.71 -0.75 4.35 4.41 3kqcL1 LEU 91 HB2 -0.00 -0.05 -0.08 -0.04 1.64 1.47 3kqcL1 LEU 91 HB3 0.00 0.10 0.07 -0.04 1.64 1.77 3kqcL1 LEU 91 HG -0.00 0.02 -0.15 -0.04 1.64 1.47 3kqcL1 LEU 91 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 3kqcL1 LEU 91 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 3kqcL1 ASP 92 H -0.00 0.25 0.03 -0.55 8.40 8.13 3kqcL1 ASP 92 HA -0.00 0.06 0.29 -0.75 4.63 4.23 3kqcL1 ASP 92 HB2 -0.00 -0.01 -0.03 -0.04 2.71 2.63 3kqcL1 ASP 92 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.66 3kqcL1 ASN 93 H -0.00 0.17 -0.34 -0.55 8.53 7.82 3kqcL1 ASN 93 HA 0.00 0.23 0.29 -0.75 4.76 4.53 3kqcL1 ASN 93 HB2 -0.00 -0.08 -0.12 -0.04 2.88 2.65 3kqcL1 ASN 93 HB3 -0.00 0.16 -0.13 -0.04 2.79 2.78 3kqcL1 ASN 93 HD21 0.00 0.67 -0.08 -0.04 7.03 7.59 3kqcL1 ASN 93 HD22 -0.01 0.27 -0.16 -0.04 7.74 7.80 3kqcL1 GLY 94 H 0.00 0.53 -0.48 -0.55 8.43 7.93 3kqcL1 GLY 94 HA2 0.00 0.10 0.20 -0.51 4.01 3.81 3kqcL1 GLY 94 HA3 0.01 -0.09 0.23 -0.51 4.01 3.65 3kqcL1 ASP 95 H -0.00 0.57 -0.27 -0.55 8.40 8.16 3kqcL1 ASP 95 HA -0.01 0.04 0.23 -0.75 4.63 4.14 3kqcL1 ASP 95 HB2 -0.00 -0.07 -0.29 -0.04 2.71 2.31 3kqcL1 ASP 95 HB3 -0.00 0.10 0.06 -0.04 2.70 2.82 3kqcL1 CYS 96 H -0.00 0.41 -0.50 -0.55 8.50 7.86 3kqcL1 CYS 96 HA -0.02 0.05 0.56 -0.75 4.58 4.42 3kqcL1 CYS 96 HB2 0.00 0.14 -0.16 -0.04 2.97 2.91 3kqcL1 CYS 96 HB3 -0.01 -0.15 -0.15 -0.04 2.97 2.62 3kqcL1 ASP 97 H -0.06 0.52 0.17 -0.55 8.40 8.48 3kqcL1 ASP 97 HA -0.06 0.08 0.46 -0.75 4.63 4.35 3kqcL1 ASP 97 HB2 -0.11 0.09 0.21 -0.04 2.71 2.87 3kqcL1 ASP 97 HB3 -0.17 -0.01 -0.05 -0.04 2.70 2.44 3kqcL1 GLN 98 H -0.14 0.09 -0.13 -0.55 8.47 7.75 3kqcL1 GLN 98 HA -0.17 0.19 0.81 -0.75 4.36 4.44 3kqcL1 GLN 98 HB2 -0.53 0.16 0.28 -0.04 2.15 2.03 3kqcL1 GLN 98 HB3 -0.80 -0.05 0.13 -0.04 2.02 1.25 3kqcL1 GLN 98 HG2 -0.34 0.12 -0.12 -0.04 2.40 2.02 3kqcL1 GLN 98 HG3 -0.36 -0.08 -0.33 -0.04 2.39 1.58 3kqcL1 GLN 98 HE21 -1.90 0.01 -0.08 -0.04 6.97 4.95 3kqcL1 GLN 98 HE22 -0.80 0.07 -0.07 -0.04 7.69 6.84 3kqcL1 PHE 99 H -0.52 0.23 0.15 -0.55 8.34 7.65 3kqcL1 PHE 99 HA 0.02 0.05 0.45 -0.75 4.62 4.39 3kqcL1 PHE 99 HB2 0.08 -0.08 -0.00 -0.04 3.15 3.10 3kqcL1 PHE 99 HB3 0.14 0.04 -0.03 -0.04 3.06 3.17 3kqcL1 PHE 99 HD2 0.02 0.02 -0.20 -0.04 7.28 7.07 3kqcL1 PHE 99 HE2 0.01 0.06 -0.21 -0.04 7.38 7.20 3kqcL1 PHE 99 HZ 0.02 -0.04 -0.06 -0.04 7.32 7.19 3kqcL1 CYS 100 H 0.13 0.17 0.23 -0.55 8.50 8.49 3kqcL1 CYS 100 HA 0.12 0.23 0.92 -0.75 4.58 5.09 3kqcL1 CYS 100 HB2 0.04 0.23 -0.00 -0.04 2.97 3.20 3kqcL1 CYS 100 HB3 0.02 -0.09 0.08 -0.04 2.97 2.94 3kqcL1 HIS 101 H 0.18 0.75 0.33 -0.55 8.41 9.13 3kqcL1 HIS 101 HA 0.01 0.10 0.82 -0.75 4.63 4.81 3kqcL1 HIS 101 HB2 0.03 0.13 0.02 -0.04 3.26 3.40 3kqcL1 HIS 101 HB3 0.01 0.01 -0.06 -0.04 3.20 3.11 3kqcL1 HIS 101 HD2 0.07 -0.05 -0.45 -0.04 6.97 6.48 3kqcL1 HIS 101 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 3kqcL1 GLU 102 H 0.04 0.19 0.16 -0.55 8.60 8.45 3kqcL1 GLU 102 HA 0.04 0.42 1.00 -0.75 4.29 5.00 3kqcL1 GLU 102 HB2 0.01 -0.01 0.12 -0.04 2.09 2.16 3kqcL1 GLU 102 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.89 3kqcL1 GLU 102 HG2 0.01 0.05 -0.15 -0.04 2.34 2.21 3kqcL1 GLU 102 HG3 0.00 -0.03 -0.32 -0.04 2.34 1.95 3kqcL1 GLU 103 H 0.04 0.81 0.22 -0.55 8.60 9.11 3kqcL1 GLU 103 HA 0.03 0.08 0.69 -0.75 4.29 4.33 3kqcL1 GLU 103 HB2 0.03 0.07 0.01 -0.04 2.09 2.15 3kqcL1 GLU 103 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 3kqcL1 GLU 103 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 3kqcL1 GLU 103 HG3 0.06 -0.01 -0.37 -0.04 2.34 1.98 3kqcL1 GLN 104 H 0.01 0.15 0.08 -0.55 8.47 8.17 3kqcL1 GLN 104 HA 0.01 0.02 0.32 -0.75 4.36 3.96 3kqcL1 GLN 104 HB2 0.01 0.12 -0.09 -0.04 2.15 2.15 3kqcL1 GLN 104 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 3kqcL1 GLN 104 HG2 0.01 0.03 0.02 -0.04 2.40 2.41 3kqcL1 GLN 104 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 3kqcL1 GLN 104 HE21 0.01 0.02 -0.03 -0.04 6.97 6.92 3kqcL1 GLN 104 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 3kqcL1 ASN 105 H 0.01 0.02 -0.20 -0.55 8.53 7.82 3kqcL1 ASN 105 HA 0.01 -0.03 0.20 -0.75 4.76 4.18 3kqcL1 ASN 105 HB2 0.01 -0.07 -0.12 -0.04 2.88 2.65 3kqcL1 ASN 105 HB3 0.01 0.13 0.09 -0.04 2.79 2.97 3kqcL1 ASN 105 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 3kqcL1 ASN 105 HD22 0.00 0.03 0.07 -0.04 7.74 7.80 3kqcL1 SER 106 H 0.02 0.21 -0.29 -0.55 8.46 7.85 3kqcL1 SER 106 HA 0.01 0.07 0.76 -0.75 4.49 4.57 3kqcL1 SER 106 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 3kqcL1 SER 106 HB3 0.01 0.19 -0.00 -0.04 3.93 4.09 3kqcL1 VAL 107 H 0.02 0.15 0.17 -0.55 8.24 8.02 3kqcL1 VAL 107 HA 0.03 0.12 0.65 -0.75 4.13 4.17 3kqcL1 VAL 107 HB 0.02 -0.00 0.18 -0.04 2.12 2.27 3kqcL1 VAL 107 HG13 0.02 0.08 -0.15 -0.04 0.97 0.88 3kqcL1 VAL 107 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 3kqcL1 VAL 108 H 0.07 0.72 0.36 -0.55 8.24 8.85 3kqcL1 VAL 108 HA 0.03 0.17 0.84 -0.75 4.13 4.42 3kqcL1 VAL 108 HB 0.08 -0.10 0.01 -0.04 2.12 2.06 3kqcL1 VAL 108 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3kqcL1 VAL 108 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 3kqcL1 CYS 109 H 0.03 0.25 0.18 -0.55 8.50 8.41 3kqcL1 CYS 109 HA 0.08 0.31 0.94 -0.75 4.58 5.16 3kqcL1 CYS 109 HB2 0.01 0.15 0.07 -0.04 2.97 3.16 3kqcL1 CYS 109 HB3 0.00 -0.05 0.07 -0.04 2.97 2.95 3kqcL1 SER 110 H 0.10 0.63 0.31 -0.55 8.46 8.95 3kqcL1 SER 110 HA 0.04 0.10 0.58 -0.75 4.49 4.46 3kqcL1 SER 110 HB2 0.17 0.00 0.10 -0.04 3.95 4.18 3kqcL1 SER 110 HB3 0.05 0.08 -0.06 -0.04 3.93 3.96 3kqcL1 CYS 111 H 0.04 0.22 0.13 -0.55 8.50 8.35 3kqcL1 CYS 111 HA -0.49 0.08 0.85 -0.75 4.58 4.26 3kqcL1 CYS 111 HB2 0.02 0.12 -0.18 -0.04 2.97 2.88 3kqcL1 CYS 111 HB3 -0.13 -0.00 -0.06 -0.04 2.97 2.74 3kqcL1 ALA 112 H -0.35 0.10 0.07 -0.55 8.40 7.68 3kqcL1 ALA 112 HA 0.33 0.09 0.57 -0.75 4.34 4.57 3kqcL1 ALA 112 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 3kqcL1 ARG 113 H 0.16 0.09 0.15 -0.55 8.46 8.31 3kqcL1 ARG 113 HA 0.09 0.07 0.52 -0.75 4.34 4.27 3kqcL1 ARG 113 HB2 0.08 -0.01 0.14 -0.04 1.90 2.07 3kqcL1 ARG 113 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 3kqcL1 ARG 113 HG2 0.07 0.04 0.07 -0.04 1.67 1.81 3kqcL1 ARG 113 HG3 0.09 -0.03 0.11 -0.04 1.67 1.81 3kqcL1 ARG 113 HD2 0.05 -0.00 0.04 -0.04 3.22 3.27 3kqcL1 ARG 113 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 3kqcL1 GLY 114 H 0.03 0.17 0.21 -0.55 8.43 8.30 3kqcL1 GLY 114 HA2 -0.06 0.02 0.34 -0.51 4.01 3.80 3kqcL1 GLY 114 HA3 -0.10 0.13 0.68 -0.51 4.01 4.20 3kqcL1 TYR 115 H 0.13 0.35 0.01 -0.55 8.29 8.22 3kqcL1 TYR 115 HA -0.02 0.23 0.74 -0.75 4.56 4.76 3kqcL1 TYR 115 HB2 -0.05 0.11 -0.12 -0.04 3.06 2.96 3kqcL1 TYR 115 HB3 -0.05 -0.08 -0.26 -0.04 2.98 2.56 3kqcL1 TYR 115 HD2 -0.04 -0.00 -0.54 -0.04 7.15 6.53 3kqcL1 TYR 115 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.71 3kqcL1 THR 116 H 0.09 0.73 0.25 -0.55 8.28 8.80 3kqcL1 THR 116 HA 0.05 0.12 0.88 -0.75 4.39 4.68 3kqcL1 THR 116 HB 0.02 0.10 -0.00 -0.04 4.32 4.40 3kqcL1 THR 116 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.09 3kqcL1 LEU 117 H 0.03 0.12 0.11 -0.55 8.37 8.08 3kqcL1 LEU 117 HA 0.00 0.16 0.58 -0.75 4.35 4.34 3kqcL1 LEU 117 HB2 0.01 -0.06 0.05 -0.04 1.64 1.60 3kqcL1 LEU 117 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 3kqcL1 LEU 117 HG 0.00 0.04 -0.12 -0.04 1.64 1.52 3kqcL1 LEU 117 HD13 -0.01 0.06 -0.48 -0.04 0.93 0.46 3kqcL1 LEU 117 HD23 0.01 0.05 -0.00 -0.04 0.89 0.91 3kqcL1 ALA 118 H 0.00 0.64 0.19 -0.55 8.40 8.68 3kqcL1 ALA 118 HA 0.01 0.15 0.48 -0.75 4.34 4.23 3kqcL1 ALA 118 HB3 0.00 -0.06 0.05 -0.04 1.41 1.36 3kqcL1 ASP 119 H 0.00 0.15 0.14 -0.55 8.40 8.15 3kqcL1 ASP 119 HA 0.00 0.15 0.39 -0.75 4.63 4.42 3kqcL1 ASP 119 HB2 0.00 -0.04 0.12 -0.04 2.71 2.75 3kqcL1 ASP 119 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 3kqcL1 ASN 120 H 0.00 0.01 -0.17 -0.55 8.53 7.82 3kqcL1 ASN 120 HA 0.00 0.14 0.38 -0.75 4.76 4.53 3kqcL1 ASN 120 HB2 -0.00 0.10 0.11 -0.04 2.88 3.05 3kqcL1 ASN 120 HB3 -0.00 0.01 0.08 -0.04 2.79 2.84 3kqcL1 ASN 120 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.99 3kqcL1 ASN 120 HD22 -0.00 0.08 0.02 -0.04 7.74 7.79 3kqcL1 GLY 121 H 0.00 0.41 -0.78 -0.55 8.43 7.51 3kqcL1 GLY 121 HA2 0.00 0.09 0.23 -0.51 4.01 3.82 3kqcL1 GLY 121 HA3 0.00 0.07 0.36 -0.51 4.01 3.93 3kqcL1 LYS 122 H -0.00 -0.22 -0.35 -0.55 8.42 7.29 3kqcL1 LYS 122 HA -0.01 0.22 0.89 -0.75 4.32 4.66 3kqcL1 LYS 122 HB2 -0.01 -0.18 0.01 -0.04 1.87 1.65 3kqcL1 LYS 122 HB3 -0.01 0.29 0.03 -0.04 1.79 2.05 3kqcL1 LYS 122 HG2 0.00 0.08 -0.14 -0.04 1.46 1.36 3kqcL1 LYS 122 HG3 -0.00 0.21 -0.29 -0.04 1.46 1.33 3kqcL1 LYS 122 HD2 -0.00 -0.12 -0.03 -0.04 1.69 1.50 3kqcL1 LYS 122 HD3 -0.00 0.16 -0.01 -0.04 1.68 1.79 3kqcL1 LYS 122 HE2 0.00 0.08 -0.03 -0.04 2.99 3.00 3kqcL1 LYS 122 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 3kqcL1 ALA 123 H -0.01 -0.06 0.08 -0.55 8.40 7.86 3kqcL1 ALA 123 HA -0.04 0.14 0.52 -0.75 4.34 4.20 3kqcL1 ALA 123 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3kqcL1 CYS 124 H -0.05 0.26 0.14 -0.55 8.50 8.30 3kqcL1 CYS 124 HA -0.00 0.20 0.72 -0.75 4.58 4.74 3kqcL1 CYS 124 HB2 -0.28 0.02 0.08 -0.04 2.97 2.75 3kqcL1 CYS 124 HB3 -0.26 0.01 -0.10 -0.04 2.97 2.58 3kqcL1 ILE 125 H 0.09 0.78 0.21 -0.55 8.25 8.77 3kqcL1 ILE 125 HA 0.10 0.19 0.86 -0.75 4.18 4.57 3kqcL1 ILE 125 HB 0.03 -0.03 0.02 -0.04 1.89 1.87 3kqcL1 ILE 125 HG12 0.03 0.08 -0.14 -0.04 1.49 1.42 3kqcL1 ILE 125 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 3kqcL1 ILE 125 HG23 0.01 0.05 -0.08 -0.04 0.93 0.87 3kqcL1 ILE 125 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.61 3kqcL1 PRO 126 HA -0.43 0.18 0.62 -0.51 4.44 4.30 3kqcL1 PRO 126 HB2 -0.13 0.05 0.10 -0.04 2.28 2.25 3kqcL1 PRO 126 HB3 -0.31 0.06 0.15 -0.04 2.02 1.89 3kqcL1 PRO 126 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 3kqcL1 PRO 126 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 3kqcL1 PRO 126 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 3kqcL1 PRO 126 HD3 0.13 0.20 0.28 -0.04 3.65 4.23 3kqcL1 THR 127 H -0.18 0.61 0.29 -0.55 8.28 8.45 3kqcL1 THR 127 HA -0.05 0.07 0.51 -0.75 4.39 4.17 3kqcL1 THR 127 HB -0.03 -0.02 0.04 -0.04 4.32 4.26 3kqcL1 THR 127 HG23 -0.03 -0.01 -0.24 -0.04 1.22 0.90 3kqcL1 GLY 128 H -0.12 0.18 -0.05 -0.55 8.43 7.89 3kqcL1 GLY 128 HA2 -0.06 0.12 0.50 -0.51 4.01 4.06 3kqcL1 GLY 128 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 3kqcL1 PRO 129 HA -0.23 0.08 0.60 -0.51 4.44 4.38 3kqcL1 PRO 129 HB2 -0.24 0.04 -0.00 -0.04 2.28 2.04 3kqcL1 PRO 129 HB3 -0.24 0.01 0.11 -0.04 2.02 1.86 3kqcL1 PRO 129 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 3kqcL1 PRO 129 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 3kqcL1 PRO 129 HD2 -0.01 0.10 0.16 -0.04 3.68 3.89 3kqcL1 PRO 129 HD3 -0.04 0.12 0.19 -0.04 3.65 3.88 3kqcL1 TYR 130 H -0.57 0.06 0.15 -0.55 8.29 7.38 3kqcL1 TYR 130 HA -0.02 0.05 0.33 -0.75 4.56 4.16 3kqcL1 TYR 130 HB2 -0.02 0.07 -0.02 -0.04 3.06 3.05 3kqcL1 TYR 130 HB3 -0.01 0.01 0.11 -0.04 2.98 3.04 3kqcL1 TYR 130 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 3kqcL1 TYR 130 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 3kqcL1 PRO 131 HA -0.15 0.04 0.45 -0.51 4.44 4.28 3kqcL1 PRO 131 HB2 -0.54 0.09 -0.05 -0.04 2.28 1.74 3kqcL1 PRO 131 HB3 -0.50 0.03 0.11 -0.04 2.02 1.62 3kqcL1 PRO 131 HG2 -0.02 0.00 -0.01 -0.04 2.03 1.96 3kqcL1 PRO 131 HG3 -0.13 0.03 0.06 -0.04 2.03 1.95 3kqcL1 PRO 131 HD2 -0.10 -0.04 0.17 -0.04 3.68 3.67 3kqcL1 PRO 131 HD3 -0.15 0.28 0.04 -0.04 3.65 3.78 3kqcL1 CYS 132 H -0.00 0.12 0.14 -0.55 8.50 8.21 3kqcL1 CYS 132 HA 0.08 0.06 0.40 -0.75 4.58 4.36 3kqcL1 CYS 132 HB2 0.09 -0.04 0.09 -0.04 2.97 3.08 3kqcL1 CYS 132 HB3 0.08 0.04 0.14 -0.04 2.97 3.18 3kqcL1 GLY 133 H 0.08 0.12 0.14 -0.55 8.43 8.22 3kqcL1 GLY 133 HA2 0.06 -0.02 0.29 -0.51 4.01 3.83 3kqcL1 GLY 133 HA3 0.08 0.07 0.29 -0.51 4.01 3.93 3kqcL1 LYS 134 H 0.09 0.31 -0.36 -0.55 8.42 7.90 3kqcL1 LYS 134 HA 0.06 0.11 0.93 -0.75 4.32 4.67 3kqcL1 LYS 134 HB2 0.06 0.08 0.01 -0.04 1.87 1.97 3kqcL1 LYS 134 HB3 0.04 0.03 -0.00 -0.04 1.79 1.82 3kqcL1 LYS 134 HG2 0.17 0.10 -0.24 -0.04 1.46 1.44 3kqcL1 LYS 134 HG3 0.09 -0.04 -0.04 -0.04 1.46 1.43 3kqcL1 LYS 134 HD2 0.05 -0.04 0.04 -0.04 1.69 1.70 3kqcL1 LYS 134 HD3 0.06 0.07 -0.02 -0.04 1.68 1.75 3kqcL1 LYS 134 HE2 0.10 -0.02 -0.00 -0.04 2.99 3.03 3kqcL1 LYS 134 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 3kqcL1 GLN 135 H 0.04 0.12 0.14 -0.55 8.47 8.22 3kqcL1 GLN 135 HA 0.04 0.08 0.47 -0.75 4.36 4.19 3kqcL1 GLN 135 HB2 0.03 -0.01 0.13 -0.04 2.15 2.26 3kqcL1 GLN 135 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 3kqcL1 GLN 135 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 3kqcL1 GLN 135 HG3 0.03 0.04 0.03 -0.04 2.39 2.44 3kqcL1 GLN 135 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 3kqcL1 GLN 135 HE22 0.02 0.00 -0.00 -0.04 7.69 7.66 3kqcL1 THR 136 H 0.05 0.17 0.04 -0.55 8.28 7.99 3kqcL1 THR 136 HA 0.07 0.14 0.79 -0.75 4.39 4.64 3kqcL1 THR 136 HB 0.17 -0.02 0.14 -0.04 4.32 4.57 3kqcL1 THR 136 HG23 0.19 0.03 -0.05 -0.04 1.22 1.36 3kqcL1 LEU 137 H 0.03 0.25 -0.36 -0.55 8.37 7.74 3kqcL1 LEU 137 HA 0.02 0.16 0.53 -0.75 4.35 4.31 3kqcL1 LEU 137 HB2 0.01 0.02 -0.01 -0.04 1.64 1.63 3kqcL1 LEU 137 HB3 0.01 0.04 0.08 -0.04 1.64 1.73 3kqcL1 LEU 137 HG 0.02 -0.09 -0.11 -0.04 1.64 1.42 3kqcL1 LEU 137 HD13 0.01 0.01 -0.01 -0.04 0.93 0.91 3kqcL1 LEU 137 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 3kqcL1 GLU 138 H 0.02 0.04 -0.29 -0.55 8.60 7.83 3kqcL1 GLU 138 HA 0.01 0.21 0.50 -0.75 4.29 4.27 3kqcL1 GLU 138 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 3kqcL1 GLU 138 HB3 -0.00 0.03 0.03 -0.04 1.99 2.02 3kqcL1 GLU 138 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 3kqcL1 GLU 138 HG3 0.00 0.05 -0.07 -0.04 2.34 2.28