============================================================================= 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 66.869 25.068 14.402 -99.200 -91.000 HIS 15 0.900 71.226 30.445 16.222 -99.200 -91.000 TYR 29 0.840 66.983 16.601 10.735 -99.200 -91.000 TYR 44 0.840 59.830 6.176 9.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kqbL1 LYS 87 HA -0.00 -0.02 0.14 -0.75 4.32 3.69 3kqbL1 LYS 87 HB2 -0.00 0.00 0.03 -0.04 1.87 1.86 3kqbL1 LYS 87 HB3 -0.00 -0.05 -0.17 -0.04 1.79 1.52 3kqbL1 LYS 87 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.43 3kqbL1 LYS 87 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 3kqbL1 LYS 87 HD2 -0.00 0.03 -0.15 -0.04 1.69 1.52 3kqbL1 LYS 87 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.51 3kqbL1 LYS 87 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3kqbL1 LYS 87 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 3kqbL1 LEU 88 H 0.00 0.20 0.05 -0.55 8.37 8.08 3kqbL1 LEU 88 HA 0.00 0.09 0.33 -0.75 4.35 4.02 3kqbL1 LEU 88 HB2 0.00 0.02 -0.07 -0.04 1.64 1.55 3kqbL1 LEU 88 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 3kqbL1 LEU 88 HG 0.00 0.05 -0.10 -0.04 1.64 1.55 3kqbL1 LEU 88 HD13 0.01 0.02 -0.24 -0.04 0.93 0.67 3kqbL1 LEU 88 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 3kqbL1 CYS 89 H 0.00 0.15 0.07 -0.55 8.50 8.17 3kqbL1 CYS 89 HA -0.01 0.07 0.07 -0.75 4.58 3.96 3kqbL1 CYS 89 HB2 -0.01 0.01 -0.05 -0.04 2.97 2.87 3kqbL1 CYS 89 HB3 -0.03 0.05 -0.07 -0.04 2.97 2.88 3kqbL1 SER 90 H -0.00 0.64 -0.33 -0.55 8.46 8.22 3kqbL1 SER 90 HA -0.01 0.08 0.54 -0.75 4.49 4.34 3kqbL1 SER 90 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 3kqbL1 SER 90 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 3kqbL1 LEU 91 H -0.00 0.44 -0.61 -0.55 8.37 7.65 3kqbL1 LEU 91 HA -0.00 0.12 0.77 -0.75 4.35 4.49 3kqbL1 LEU 91 HB2 -0.00 -0.02 -0.07 -0.04 1.64 1.50 3kqbL1 LEU 91 HB3 -0.00 0.08 0.05 -0.04 1.64 1.72 3kqbL1 LEU 91 HG -0.00 0.02 -0.21 -0.04 1.64 1.40 3kqbL1 LEU 91 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 3kqbL1 LEU 91 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 3kqbL1 ASP 92 H -0.01 0.24 0.01 -0.55 8.40 8.10 3kqbL1 ASP 92 HA -0.01 0.06 0.29 -0.75 4.63 4.22 3kqbL1 ASP 92 HB2 -0.01 -0.02 -0.06 -0.04 2.71 2.59 3kqbL1 ASP 92 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.69 3kqbL1 ASN 93 H -0.01 0.17 -0.30 -0.55 8.53 7.85 3kqbL1 ASN 93 HA -0.02 0.21 0.28 -0.75 4.76 4.49 3kqbL1 ASN 93 HB2 -0.02 -0.08 -0.14 -0.04 2.88 2.60 3kqbL1 ASN 93 HB3 -0.02 0.17 -0.10 -0.04 2.79 2.80 3kqbL1 ASN 93 HD21 -0.03 0.69 -0.08 -0.04 7.03 7.57 3kqbL1 ASN 93 HD22 -0.03 0.29 -0.18 -0.04 7.74 7.77 3kqbL1 GLY 94 H -0.01 0.44 -0.56 -0.55 8.43 7.76 3kqbL1 GLY 94 HA2 -0.00 0.11 0.17 -0.51 4.01 3.78 3kqbL1 GLY 94 HA3 -0.00 -0.09 0.20 -0.51 4.01 3.60 3kqbL1 ASP 95 H -0.01 0.58 -0.30 -0.55 8.40 8.12 3kqbL1 ASP 95 HA -0.01 0.04 0.23 -0.75 4.63 4.14 3kqbL1 ASP 95 HB2 -0.01 -0.07 -0.30 -0.04 2.71 2.29 3kqbL1 ASP 95 HB3 -0.01 0.09 0.07 -0.04 2.70 2.81 3kqbL1 CYS 96 H -0.02 0.42 -0.49 -0.55 8.50 7.86 3kqbL1 CYS 96 HA -0.02 0.03 0.54 -0.75 4.58 4.38 3kqbL1 CYS 96 HB2 -0.03 0.13 -0.12 -0.04 2.97 2.91 3kqbL1 CYS 96 HB3 -0.03 -0.14 -0.08 -0.04 2.97 2.68 3kqbL1 ASP 97 H -0.06 0.51 0.17 -0.55 8.40 8.47 3kqbL1 ASP 97 HA -0.07 0.09 0.53 -0.75 4.63 4.43 3kqbL1 ASP 97 HB2 -0.10 0.10 0.21 -0.04 2.71 2.88 3kqbL1 ASP 97 HB3 -0.15 -0.01 -0.04 -0.04 2.70 2.46 3kqbL1 GLN 98 H -0.15 0.09 -0.14 -0.55 8.47 7.73 3kqbL1 GLN 98 HA -0.20 0.19 0.81 -0.75 4.36 4.41 3kqbL1 GLN 98 HB2 -0.54 0.15 0.27 -0.04 2.15 2.00 3kqbL1 GLN 98 HB3 -0.89 -0.05 0.14 -0.04 2.02 1.17 3kqbL1 GLN 98 HG2 -0.36 0.13 -0.09 -0.04 2.40 2.03 3kqbL1 GLN 98 HG3 -0.35 -0.09 -0.39 -0.04 2.39 1.52 3kqbL1 GLN 98 HE21 -1.84 0.00 -0.08 -0.04 6.97 5.01 3kqbL1 GLN 98 HE22 -0.75 0.07 -0.08 -0.04 7.69 6.90 3kqbL1 PHE 99 H -0.57 0.22 0.16 -0.55 8.34 7.60 3kqbL1 PHE 99 HA -0.10 0.05 0.44 -0.75 4.62 4.25 3kqbL1 PHE 99 HB2 0.06 -0.06 -0.02 -0.04 3.15 3.08 3kqbL1 PHE 99 HB3 -0.08 0.03 -0.01 -0.04 3.06 2.96 3kqbL1 PHE 99 HD2 0.01 0.02 -0.20 -0.04 7.28 7.07 3kqbL1 PHE 99 HE2 0.00 0.07 -0.21 -0.04 7.38 7.20 3kqbL1 PHE 99 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.17 3kqbL1 CYS 100 H -0.08 0.17 0.23 -0.55 8.50 8.27 3kqbL1 CYS 100 HA -0.01 0.26 0.97 -0.75 4.58 5.04 3kqbL1 CYS 100 HB2 -0.03 0.21 -0.03 -0.04 2.97 3.09 3kqbL1 CYS 100 HB3 -0.06 -0.09 0.08 -0.04 2.97 2.86 3kqbL1 HIS 101 H 0.07 0.75 0.33 -0.55 8.41 9.02 3kqbL1 HIS 101 HA 0.01 0.10 0.85 -0.75 4.63 4.84 3kqbL1 HIS 101 HB2 0.02 0.05 -0.01 -0.04 3.26 3.28 3kqbL1 HIS 101 HB3 0.01 0.01 -0.04 -0.04 3.20 3.14 3kqbL1 HIS 101 HD2 0.07 0.10 -0.29 -0.04 6.97 6.81 3kqbL1 HIS 101 HE1 -0.08 -0.02 -0.06 -0.04 7.75 7.55 3kqbL1 GLU 102 H 0.09 0.18 0.15 -0.55 8.60 8.47 3kqbL1 GLU 102 HA 0.04 0.40 0.98 -0.75 4.29 4.96 3kqbL1 GLU 102 HB2 0.03 -0.01 0.13 -0.04 2.09 2.20 3kqbL1 GLU 102 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.91 3kqbL1 GLU 102 HG2 0.02 0.04 -0.15 -0.04 2.34 2.21 3kqbL1 GLU 102 HG3 0.02 -0.05 -0.26 -0.04 2.34 2.01 3kqbL1 GLU 103 H 0.03 0.80 0.23 -0.55 8.60 9.11 3kqbL1 GLU 103 HA 0.02 0.09 0.69 -0.75 4.29 4.33 3kqbL1 GLU 103 HB2 0.02 0.07 0.01 -0.04 2.09 2.15 3kqbL1 GLU 103 HB3 0.01 0.00 -0.04 -0.04 1.99 1.93 3kqbL1 GLU 103 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 3kqbL1 GLU 103 HG3 0.03 -0.02 -0.35 -0.04 2.34 1.96 3kqbL1 GLN 104 H 0.01 0.17 0.08 -0.55 8.47 8.18 3kqbL1 GLN 104 HA 0.01 0.03 0.33 -0.75 4.36 3.97 3kqbL1 GLN 104 HB2 0.01 0.12 0.03 -0.04 2.15 2.26 3kqbL1 GLN 104 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 3kqbL1 GLN 104 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 3kqbL1 GLN 104 HG3 0.01 -0.04 -0.23 -0.04 2.39 2.09 3kqbL1 GLN 104 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 3kqbL1 GLN 104 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 3kqbL1 ASN 105 H 0.01 0.02 -0.22 -0.55 8.53 7.79 3kqbL1 ASN 105 HA 0.01 -0.02 0.17 -0.75 4.76 4.17 3kqbL1 ASN 105 HB2 0.01 -0.07 -0.15 -0.04 2.88 2.62 3kqbL1 ASN 105 HB3 0.01 0.14 0.09 -0.04 2.79 2.99 3kqbL1 ASN 105 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 3kqbL1 ASN 105 HD22 0.00 0.02 0.04 -0.04 7.74 7.77 3kqbL1 SER 106 H 0.02 0.35 -0.35 -0.55 8.46 7.93 3kqbL1 SER 106 HA 0.01 0.12 0.89 -0.75 4.49 4.76 3kqbL1 SER 106 HB2 0.01 0.03 -0.10 -0.04 3.95 3.86 3kqbL1 SER 106 HB3 0.02 0.12 0.01 -0.04 3.93 4.03 3kqbL1 VAL 107 H 0.01 0.14 0.18 -0.55 8.24 8.03 3kqbL1 VAL 107 HA 0.03 0.08 0.63 -0.75 4.13 4.12 3kqbL1 VAL 107 HB 0.01 0.00 0.17 -0.04 2.12 2.27 3kqbL1 VAL 107 HG13 0.02 0.08 -0.16 -0.04 0.97 0.87 3kqbL1 VAL 107 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.84 3kqbL1 VAL 108 H 0.07 0.74 0.40 -0.55 8.24 8.90 3kqbL1 VAL 108 HA 0.05 0.18 0.91 -0.75 4.13 4.51 3kqbL1 VAL 108 HB 0.10 -0.09 0.04 -0.04 2.12 2.13 3kqbL1 VAL 108 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 3kqbL1 VAL 108 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 3kqbL1 CYS 109 H 0.05 0.25 0.18 -0.55 8.50 8.42 3kqbL1 CYS 109 HA 0.08 0.32 0.95 -0.75 4.58 5.17 3kqbL1 CYS 109 HB2 0.02 0.16 0.08 -0.04 2.97 3.18 3kqbL1 CYS 109 HB3 0.00 -0.06 0.11 -0.04 2.97 2.99 3kqbL1 SER 110 H 0.10 0.56 0.29 -0.55 8.46 8.87 3kqbL1 SER 110 HA 0.07 0.09 0.50 -0.75 4.49 4.40 3kqbL1 SER 110 HB2 0.23 0.01 0.10 -0.04 3.95 4.24 3kqbL1 SER 110 HB3 0.15 0.09 -0.05 -0.04 3.93 4.08 3kqbL1 CYS 111 H 0.06 0.21 0.12 -0.55 8.50 8.34 3kqbL1 CYS 111 HA -0.50 0.08 0.84 -0.75 4.58 4.25 3kqbL1 CYS 111 HB2 0.02 0.13 -0.18 -0.04 2.97 2.90 3kqbL1 CYS 111 HB3 -0.15 -0.01 -0.04 -0.04 2.97 2.73 3kqbL1 ALA 112 H -0.36 0.10 0.08 -0.55 8.40 7.68 3kqbL1 ALA 112 HA 0.31 0.09 0.58 -0.75 4.34 4.57 3kqbL1 ALA 112 HB3 0.08 0.01 0.06 -0.04 1.41 1.53 3kqbL1 ARG 113 H 0.16 0.09 0.15 -0.55 8.46 8.31 3kqbL1 ARG 113 HA 0.10 0.07 0.48 -0.75 4.34 4.24 3kqbL1 ARG 113 HB2 0.08 0.02 0.05 -0.04 1.90 2.01 3kqbL1 ARG 113 HB3 0.06 0.02 0.11 -0.04 1.80 1.95 3kqbL1 ARG 113 HG2 0.12 -0.08 0.18 -0.04 1.67 1.84 3kqbL1 ARG 113 HG3 0.07 0.03 0.07 -0.04 1.67 1.80 3kqbL1 ARG 113 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 3kqbL1 ARG 113 HD3 0.08 0.02 0.04 -0.04 3.22 3.32 3kqbL1 GLY 114 H 0.05 0.16 0.20 -0.55 8.43 8.30 3kqbL1 GLY 114 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 3kqbL1 GLY 114 HA3 -0.06 0.12 0.67 -0.51 4.01 4.23 3kqbL1 TYR 115 H 0.15 0.33 0.00 -0.55 8.29 8.22 3kqbL1 TYR 115 HA -0.02 0.21 0.79 -0.75 4.56 4.79 3kqbL1 TYR 115 HB2 -0.04 0.13 -0.10 -0.04 3.06 3.00 3kqbL1 TYR 115 HB3 -0.04 -0.08 -0.27 -0.04 2.98 2.54 3kqbL1 TYR 115 HD2 -0.03 0.01 -0.54 -0.04 7.15 6.55 3kqbL1 TYR 115 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 3kqbL1 THR 116 H 0.09 0.77 0.25 -0.55 8.28 8.83 3kqbL1 THR 116 HA 0.05 0.14 0.94 -0.75 4.39 4.76 3kqbL1 THR 116 HB 0.02 0.10 -0.02 -0.04 4.32 4.38 3kqbL1 THR 116 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.08 3kqbL1 LEU 117 H 0.04 0.13 0.11 -0.55 8.37 8.10 3kqbL1 LEU 117 HA 0.01 0.16 0.55 -0.75 4.35 4.31 3kqbL1 LEU 117 HB2 0.03 -0.07 0.06 -0.04 1.64 1.62 3kqbL1 LEU 117 HB3 0.02 -0.00 0.09 -0.04 1.64 1.71 3kqbL1 LEU 117 HG 0.01 0.05 -0.13 -0.04 1.64 1.52 3kqbL1 LEU 117 HD13 -0.00 0.05 -0.47 -0.04 0.93 0.47 3kqbL1 LEU 117 HD23 0.02 0.05 -0.02 -0.04 0.89 0.90 3kqbL1 ALA 118 H 0.01 0.64 0.21 -0.55 8.40 8.72 3kqbL1 ALA 118 HA 0.01 0.13 0.46 -0.75 4.34 4.19 3kqbL1 ALA 118 HB3 0.01 -0.06 0.06 -0.04 1.41 1.38 3kqbL1 ASP 119 H 0.01 0.15 0.14 -0.55 8.40 8.15 3kqbL1 ASP 119 HA 0.01 0.16 0.39 -0.75 4.63 4.43 3kqbL1 ASP 119 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 3kqbL1 ASP 119 HB3 0.00 0.05 0.08 -0.04 2.70 2.80 3kqbL1 ASN 120 H 0.00 0.01 -0.18 -0.55 8.53 7.81 3kqbL1 ASN 120 HA 0.00 0.14 0.37 -0.75 4.76 4.53 3kqbL1 ASN 120 HB2 0.00 0.10 0.11 -0.04 2.88 3.05 3kqbL1 ASN 120 HB3 0.00 0.01 0.08 -0.04 2.79 2.84 3kqbL1 ASN 120 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 3kqbL1 ASN 120 HD22 -0.00 0.08 0.02 -0.04 7.74 7.80 3kqbL1 GLY 121 H 0.01 0.39 -0.75 -0.55 8.43 7.54 3kqbL1 GLY 121 HA2 0.01 0.09 0.21 -0.51 4.01 3.81 3kqbL1 GLY 121 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 3kqbL1 LYS 122 H -0.00 -0.21 -0.36 -0.55 8.42 7.30 3kqbL1 LYS 122 HA -0.01 0.21 0.88 -0.75 4.32 4.65 3kqbL1 LYS 122 HB2 -0.01 -0.16 0.01 -0.04 1.87 1.67 3kqbL1 LYS 122 HB3 -0.01 0.29 0.01 -0.04 1.79 2.03 3kqbL1 LYS 122 HG2 -0.00 0.08 -0.17 -0.04 1.46 1.33 3kqbL1 LYS 122 HG3 0.00 0.20 -0.34 -0.04 1.46 1.28 3kqbL1 LYS 122 HD2 -0.00 -0.11 -0.03 -0.04 1.69 1.51 3kqbL1 LYS 122 HD3 -0.01 0.11 -0.02 -0.04 1.68 1.72 3kqbL1 LYS 122 HE2 0.00 0.11 -0.03 -0.04 2.99 3.03 3kqbL1 LYS 122 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 3kqbL1 ALA 123 H -0.01 -0.06 0.08 -0.55 8.40 7.87 3kqbL1 ALA 123 HA -0.03 0.13 0.49 -0.75 4.34 4.17 3kqbL1 ALA 123 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 3kqbL1 CYS 124 H -0.04 0.23 0.16 -0.55 8.50 8.31 3kqbL1 CYS 124 HA 0.02 0.20 0.74 -0.75 4.58 4.78 3kqbL1 CYS 124 HB2 -0.22 0.03 0.07 -0.04 2.97 2.81 3kqbL1 CYS 124 HB3 -0.18 0.01 -0.12 -0.04 2.97 2.64 3kqbL1 ILE 125 H 0.10 0.80 0.21 -0.55 8.25 8.81 3kqbL1 ILE 125 HA 0.09 0.20 0.90 -0.75 4.18 4.61 3kqbL1 ILE 125 HB 0.03 -0.03 0.05 -0.04 1.89 1.90 3kqbL1 ILE 125 HG12 0.03 0.06 -0.14 -0.04 1.49 1.40 3kqbL1 ILE 125 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.09 3kqbL1 ILE 125 HG23 -0.00 0.05 -0.07 -0.04 0.93 0.87 3kqbL1 ILE 125 HD13 0.02 -0.00 -0.26 -0.04 0.88 0.59 3kqbL1 PRO 126 HA -0.51 0.18 0.66 -0.51 4.44 4.26 3kqbL1 PRO 126 HB2 -0.16 0.03 0.09 -0.04 2.28 2.21 3kqbL1 PRO 126 HB3 -0.35 0.07 0.17 -0.04 2.02 1.86 3kqbL1 PRO 126 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 3kqbL1 PRO 126 HG3 -0.07 0.05 0.08 -0.04 2.03 2.06 3kqbL1 PRO 126 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 3kqbL1 PRO 126 HD3 0.10 0.21 0.28 -0.04 3.65 4.21 3kqbL1 THR 127 H -0.20 0.60 0.29 -0.55 8.28 8.42 3kqbL1 THR 127 HA -0.05 0.08 0.52 -0.75 4.39 4.18 3kqbL1 THR 127 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 3kqbL1 THR 127 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.90 3kqbL1 GLY 128 H -0.13 0.24 -0.10 -0.55 8.43 7.89 3kqbL1 GLY 128 HA2 -0.06 0.07 0.40 -0.51 4.01 3.91 3kqbL1 GLY 128 HA3 -0.05 0.05 0.30 -0.51 4.01 3.79 3kqbL1 PRO 129 HA -0.24 0.07 0.55 -0.51 4.44 4.31 3kqbL1 PRO 129 HB2 -0.41 0.02 0.04 -0.04 2.28 1.89 3kqbL1 PRO 129 HB3 -0.22 0.02 0.11 -0.04 2.02 1.88 3kqbL1 PRO 129 HG2 0.05 0.05 0.01 -0.04 2.03 2.09 3kqbL1 PRO 129 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 3kqbL1 PRO 129 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 3kqbL1 PRO 129 HD3 -0.05 0.12 0.16 -0.04 3.65 3.84 3kqbL1 TYR 130 H -0.65 0.05 0.15 -0.55 8.29 7.30 3kqbL1 TYR 130 HA -0.02 0.04 0.33 -0.75 4.56 4.16 3kqbL1 TYR 130 HB2 -0.02 0.08 -0.02 -0.04 3.06 3.05 3kqbL1 TYR 130 HB3 -0.01 0.00 0.13 -0.04 2.98 3.06 3kqbL1 TYR 130 HD2 -0.01 0.05 -0.08 -0.04 7.15 7.07 3kqbL1 TYR 130 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.80 3kqbL1 PRO 131 HA -0.12 0.05 0.44 -0.51 4.44 4.30 3kqbL1 PRO 131 HB2 -0.43 0.09 -0.03 -0.04 2.28 1.87 3kqbL1 PRO 131 HB3 -0.49 0.03 0.12 -0.04 2.02 1.63 3kqbL1 PRO 131 HG2 -0.03 0.00 -0.00 -0.04 2.03 1.96 3kqbL1 PRO 131 HG3 -0.16 0.02 0.07 -0.04 2.03 1.92 3kqbL1 PRO 131 HD2 -0.11 -0.05 0.17 -0.04 3.68 3.65 3kqbL1 PRO 131 HD3 -0.16 0.27 0.04 -0.04 3.65 3.76 3kqbL1 CYS 132 H 0.06 0.12 0.14 -0.55 8.50 8.27 3kqbL1 CYS 132 HA 0.09 0.06 0.44 -0.75 4.58 4.41 3kqbL1 CYS 132 HB2 0.10 -0.04 0.09 -0.04 2.97 3.08 3kqbL1 CYS 132 HB3 0.10 0.04 0.14 -0.04 2.97 3.20 3kqbL1 GLY 133 H 0.08 0.12 0.14 -0.55 8.43 8.21 3kqbL1 GLY 133 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 3kqbL1 GLY 133 HA3 0.06 0.06 0.28 -0.51 4.01 3.90 3kqbL1 LYS 134 H 0.09 0.30 -0.36 -0.55 8.42 7.89 3kqbL1 LYS 134 HA 0.05 0.11 0.91 -0.75 4.32 4.64 3kqbL1 LYS 134 HB2 0.06 0.07 0.00 -0.04 1.87 1.96 3kqbL1 LYS 134 HB3 0.04 0.04 -0.00 -0.04 1.79 1.82 3kqbL1 LYS 134 HG2 0.16 0.10 -0.23 -0.04 1.46 1.44 3kqbL1 LYS 134 HG3 0.07 -0.04 -0.04 -0.04 1.46 1.42 3kqbL1 LYS 134 HD2 0.04 -0.04 0.05 -0.04 1.69 1.69 3kqbL1 LYS 134 HD3 0.05 0.07 0.02 -0.04 1.68 1.78 3kqbL1 LYS 134 HE2 0.10 -0.02 -0.00 -0.04 2.99 3.02 3kqbL1 LYS 134 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 3kqbL1 GLN 135 H 0.03 0.12 0.13 -0.55 8.47 8.21 3kqbL1 GLN 135 HA 0.04 0.07 0.48 -0.75 4.36 4.20 3kqbL1 GLN 135 HB2 0.02 -0.01 0.13 -0.04 2.15 2.26 3kqbL1 GLN 135 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 3kqbL1 GLN 135 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 3kqbL1 GLN 135 HG3 0.02 0.03 0.01 -0.04 2.39 2.42 3kqbL1 GLN 135 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 3kqbL1 GLN 135 HE22 0.02 0.00 -0.00 -0.04 7.69 7.66 3kqbL1 THR 136 H 0.05 0.17 0.05 -0.55 8.28 7.99 3kqbL1 THR 136 HA 0.08 0.12 0.76 -0.75 4.39 4.60 3kqbL1 THR 136 HB 0.18 -0.02 0.14 -0.04 4.32 4.58 3kqbL1 THR 136 HG23 0.18 0.03 -0.03 -0.04 1.22 1.36 3kqbL1 LEU 137 H 0.03 0.28 -0.33 -0.55 8.37 7.80 3kqbL1 LEU 137 HA 0.02 0.19 0.63 -0.75 4.35 4.44 3kqbL1 LEU 137 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 3kqbL1 LEU 137 HB3 0.01 0.04 0.09 -0.04 1.64 1.74 3kqbL1 LEU 137 HG 0.02 -0.13 -0.17 -0.04 1.64 1.32 3kqbL1 LEU 137 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 3kqbL1 LEU 137 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 3kqbL1 GLU 138 H 0.02 0.04 -0.27 -0.55 8.60 7.85 3kqbL1 GLU 138 HA 0.01 0.25 0.60 -0.75 4.29 4.39 3kqbL1 GLU 138 HB2 -0.00 -0.00 0.04 -0.04 2.09 2.08 3kqbL1 GLU 138 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 3kqbL1 GLU 138 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 3kqbL1 GLU 138 HG3 0.00 0.06 -0.07 -0.04 2.34 2.29