============================================================================= 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 15 1.000 38.894 11.219 25.728 -99.200 -91.000 HIS 17 0.900 43.885 6.732 24.832 -99.200 -91.000 TYR 31 0.840 38.717 19.715 29.394 -99.200 -91.000 TYR 46 0.840 31.641 30.231 29.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1jB1 THR 85 HA -0.00 -0.09 0.20 -0.75 4.39 3.74 2d1jB1 THR 85 HB 0.00 0.04 -0.13 -0.04 4.32 4.19 2d1jB1 THR 85 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.19 2d1jB1 ARG 86 H -0.00 0.06 0.05 -0.55 8.46 8.02 2d1jB1 ARG 86 HA -0.00 0.01 0.24 -0.75 4.34 3.84 2d1jB1 LYS 87 H 0.00 0.19 0.18 -0.55 8.42 8.24 2d1jB1 LYS 87 HA 0.00 0.17 0.75 -0.75 4.32 4.49 2d1jB1 LEU 88 H 0.00 0.19 0.10 -0.55 8.37 8.11 2d1jB1 LEU 88 HA 0.01 0.11 0.29 -0.75 4.35 4.00 2d1jB1 LEU 88 HB2 0.01 0.08 -0.16 -0.04 1.64 1.52 2d1jB1 LEU 88 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2d1jB1 LEU 88 HG 0.01 -0.03 -0.14 -0.04 1.64 1.43 2d1jB1 LEU 88 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 2d1jB1 LEU 88 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2d1jB1 CYS 89 H 0.00 0.14 0.04 -0.55 8.50 8.13 2d1jB1 CYS 89 HA -0.01 0.06 0.04 -0.75 4.58 3.92 2d1jB1 CYS 89 HB2 -0.01 -0.01 -0.03 -0.04 2.97 2.88 2d1jB1 CYS 89 HB3 -0.02 0.07 -0.07 -0.04 2.97 2.91 2d1jB1 SER 90 H -0.00 0.47 -0.38 -0.55 8.46 8.00 2d1jB1 SER 90 HA -0.01 0.09 0.46 -0.75 4.49 4.28 2d1jB1 SER 90 HB2 -0.00 -0.09 0.08 -0.04 3.95 3.89 2d1jB1 SER 90 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 2d1jB1 LEU 91 H -0.00 0.71 -0.58 -0.55 8.37 7.95 2d1jB1 LEU 91 HA -0.00 0.11 0.70 -0.75 4.35 4.40 2d1jB1 LEU 91 HB2 -0.00 -0.04 -0.37 -0.04 1.64 1.18 2d1jB1 LEU 91 HB3 -0.00 -0.00 -0.00 -0.04 1.64 1.59 2d1jB1 LEU 91 HG -0.00 -0.02 -0.12 -0.04 1.64 1.46 2d1jB1 LEU 91 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2d1jB1 LEU 91 HD23 -0.00 0.07 -0.03 -0.04 0.89 0.89 2d1jB1 ASP 92 H -0.01 0.25 0.05 -0.55 8.40 8.14 2d1jB1 ASP 92 HA -0.01 0.05 0.32 -0.75 4.63 4.24 2d1jB1 ASP 92 HB2 -0.01 -0.02 -0.12 -0.04 2.71 2.52 2d1jB1 ASP 92 HB3 -0.01 0.10 -0.14 -0.04 2.70 2.61 2d1jB1 ASN 93 H -0.01 0.19 -0.40 -0.55 8.53 7.76 2d1jB1 ASN 93 HA -0.02 0.17 0.26 -0.75 4.76 4.42 2d1jB1 ASN 93 HB2 -0.02 -0.08 -0.17 -0.04 2.88 2.57 2d1jB1 ASN 93 HB3 -0.02 0.16 -0.20 -0.04 2.79 2.68 2d1jB1 ASN 93 HD21 -0.04 0.54 -0.10 -0.04 7.03 7.38 2d1jB1 ASN 93 HD22 -0.04 0.24 -0.13 -0.04 7.74 7.76 2d1jB1 GLY 94 H -0.01 0.52 -0.62 -0.55 8.43 7.78 2d1jB1 GLY 94 HA2 -0.00 0.01 0.07 -0.51 4.01 3.58 2d1jB1 GLY 94 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 2d1jB1 ASP 95 H -0.01 0.46 -0.16 -0.55 8.40 8.15 2d1jB1 ASP 95 HA -0.01 0.04 0.24 -0.75 4.63 4.13 2d1jB1 ASP 95 HB2 -0.00 -0.06 -0.23 -0.04 2.71 2.37 2d1jB1 ASP 95 HB3 -0.01 0.05 0.16 -0.04 2.70 2.86 2d1jB1 CYS 96 H -0.02 0.39 -0.54 -0.55 8.50 7.79 2d1jB1 CYS 96 HA -0.02 0.06 0.46 -0.75 4.58 4.31 2d1jB1 CYS 96 HB2 -0.04 0.13 -0.14 -0.04 2.97 2.87 2d1jB1 CYS 96 HB3 -0.04 -0.13 -0.03 -0.04 2.97 2.72 2d1jB1 ASP 97 H -0.06 0.59 0.26 -0.55 8.40 8.65 2d1jB1 ASP 97 HA -0.07 0.09 0.52 -0.75 4.63 4.42 2d1jB1 ASP 97 HB2 -0.11 0.01 0.19 -0.04 2.71 2.76 2d1jB1 ASP 97 HB3 -0.14 -0.01 -0.05 -0.04 2.70 2.46 2d1jB1 GLN 98 H -0.15 0.10 -0.17 -0.55 8.47 7.70 2d1jB1 GLN 98 HA -0.20 0.16 0.73 -0.75 4.36 4.29 2d1jB1 GLN 98 HB2 -0.51 0.13 0.25 -0.04 2.15 1.99 2d1jB1 GLN 98 HB3 -0.80 -0.08 0.17 -0.04 2.02 1.27 2d1jB1 GLN 98 HG2 -0.33 0.11 -0.05 -0.04 2.40 2.09 2d1jB1 GLN 98 HG3 -0.33 -0.06 -0.42 -0.04 2.39 1.54 2d1jB1 GLN 98 HE21 -1.88 0.02 -0.10 -0.04 6.97 4.98 2d1jB1 GLN 98 HE22 -0.64 0.07 -0.07 -0.04 7.69 7.00 2d1jB1 PHE 99 H -0.67 0.21 0.15 -0.55 8.34 7.48 2d1jB1 PHE 99 HA -0.14 0.08 0.33 -0.75 4.62 4.14 2d1jB1 PHE 99 HB2 -0.03 -0.06 -0.11 -0.04 3.15 2.91 2d1jB1 PHE 99 HB3 -0.20 0.03 -0.03 -0.04 3.06 2.82 2d1jB1 PHE 99 HD2 0.02 0.02 -0.21 -0.04 7.28 7.07 2d1jB1 PHE 99 HE2 0.01 0.07 -0.23 -0.04 7.38 7.19 2d1jB1 PHE 99 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.19 2d1jB1 CYS 100 H -0.17 0.21 0.21 -0.55 8.50 8.20 2d1jB1 CYS 100 HA -0.15 0.28 0.93 -0.75 4.58 4.89 2d1jB1 CYS 100 HB2 -0.06 0.24 -0.11 -0.04 2.97 3.01 2d1jB1 CYS 100 HB3 -0.07 -0.08 0.09 -0.04 2.97 2.87 2d1jB1 HIS 101 H 0.04 0.74 0.34 -0.55 8.41 8.99 2d1jB1 HIS 101 HA 0.01 0.10 0.82 -0.75 4.63 4.81 2d1jB1 HIS 101 HB2 0.02 -0.02 -0.12 -0.04 3.26 3.10 2d1jB1 HIS 101 HB3 0.01 0.01 0.01 -0.04 3.20 3.18 2d1jB1 HIS 101 HD2 0.05 0.74 0.01 -0.04 6.97 7.72 2d1jB1 HIS 101 HE1 0.04 -0.03 -0.18 -0.04 7.75 7.54 2d1jB1 GLU 102 H 0.07 0.19 0.11 -0.55 8.60 8.42 2d1jB1 GLU 102 HA 0.05 0.23 0.77 -0.75 4.29 4.59 2d1jB1 GLU 102 HB2 0.03 0.00 0.20 -0.04 2.09 2.29 2d1jB1 GLU 102 HB3 0.02 0.10 0.04 -0.04 1.99 2.12 2d1jB1 GLU 102 HG2 0.02 -0.13 -0.08 -0.04 2.34 2.11 2d1jB1 GLU 102 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 2d1jB1 GLU 103 H 0.05 0.37 0.19 -0.55 8.60 8.67 2d1jB1 GLU 103 HA 0.02 0.08 0.85 -0.75 4.29 4.49 2d1jB1 GLU 103 HB2 0.02 0.05 0.10 -0.04 2.09 2.21 2d1jB1 GLU 103 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.86 2d1jB1 GLU 103 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 2d1jB1 GLU 103 HG3 0.01 -0.02 -0.12 -0.04 2.34 2.16 2d1jB1 GLN 104 H 0.01 0.09 0.10 -0.55 8.47 8.13 2d1jB1 GLN 104 HA 0.01 0.02 0.29 -0.75 4.36 3.93 2d1jB1 ASN 105 H 0.01 0.13 0.03 -0.55 8.53 8.15 2d1jB1 ASN 105 HA 0.01 0.23 0.94 -0.75 4.76 5.19 2d1jB1 ASN 105 HB2 0.01 -0.03 0.15 -0.04 2.88 2.96 2d1jB1 ASN 105 HB3 0.01 0.00 0.21 -0.04 2.79 2.97 2d1jB1 ASN 105 HD21 0.00 0.01 -0.02 -0.04 7.03 6.99 2d1jB1 ASN 105 HD22 0.00 -0.01 0.02 -0.04 7.74 7.72 2d1jB1 SER 106 H 0.02 0.53 -0.48 -0.55 8.46 7.99 2d1jB1 SER 106 HA 0.01 0.00 0.18 -0.75 4.49 3.93 2d1jB1 SER 106 HB2 0.01 -0.04 0.18 -0.04 3.95 4.07 2d1jB1 SER 106 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 2d1jB1 VAL 107 H 0.02 0.15 0.15 -0.55 8.24 8.01 2d1jB1 VAL 107 HA 0.04 0.06 0.48 -0.75 4.13 3.96 2d1jB1 VAL 107 HB 0.02 0.03 0.17 -0.04 2.12 2.30 2d1jB1 VAL 107 HG13 0.03 0.05 -0.19 -0.04 0.97 0.82 2d1jB1 VAL 107 HG23 0.01 -0.04 -0.05 -0.04 0.95 0.83 2d1jB1 VAL 108 H 0.11 0.78 0.49 -0.55 8.24 9.07 2d1jB1 VAL 108 HA 0.07 0.19 0.91 -0.75 4.13 4.55 2d1jB1 VAL 108 HB 0.12 -0.05 0.17 -0.04 2.12 2.32 2d1jB1 VAL 108 HG13 0.03 0.01 -0.04 -0.04 0.97 0.94 2d1jB1 VAL 108 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 2d1jB1 CYS 109 H 0.08 0.22 0.19 -0.55 8.50 8.44 2d1jB1 CYS 109 HA 0.10 0.30 0.96 -0.75 4.58 5.19 2d1jB1 CYS 109 HB2 0.03 0.15 0.13 -0.04 2.97 3.25 2d1jB1 CYS 109 HB3 0.01 -0.04 0.12 -0.04 2.97 3.02 2d1jB1 SER 110 H 0.13 0.55 0.25 -0.55 8.46 8.85 2d1jB1 SER 110 HA 0.09 0.09 0.25 -0.75 4.49 4.17 2d1jB1 SER 110 HB2 0.22 -0.06 0.13 -0.04 3.95 4.19 2d1jB1 SER 110 HB3 0.19 0.14 -0.02 -0.04 3.93 4.20 2d1jB1 CYS 111 H 0.08 0.26 0.12 -0.55 8.50 8.41 2d1jB1 CYS 111 HA -0.51 0.11 1.03 -0.75 4.58 4.46 2d1jB1 CYS 111 HB2 0.03 0.11 -0.23 -0.04 2.97 2.84 2d1jB1 CYS 111 HB3 -0.16 0.01 -0.11 -0.04 2.97 2.67 2d1jB1 ALA 112 H -0.51 0.11 0.08 -0.55 8.40 7.53 2d1jB1 ALA 112 HA 0.28 0.04 0.48 -0.75 4.34 4.39 2d1jB1 ALA 112 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2d1jB1 ARG 113 H 0.17 0.08 0.15 -0.55 8.46 8.31 2d1jB1 ARG 113 HA 0.11 0.07 0.56 -0.75 4.34 4.34 2d1jB1 ARG 113 HB2 0.09 -0.01 0.13 -0.04 1.90 2.06 2d1jB1 ARG 113 HB3 0.07 0.03 0.04 -0.04 1.80 1.89 2d1jB1 GLY 114 H 0.06 0.17 0.22 -0.55 8.43 8.33 2d1jB1 GLY 114 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 2d1jB1 GLY 114 HA3 -0.07 0.13 0.78 -0.51 4.01 4.33 2d1jB1 TYR 115 H 0.17 0.36 0.02 -0.55 8.29 8.28 2d1jB1 TYR 115 HA -0.02 0.22 0.80 -0.75 4.56 4.81 2d1jB1 TYR 115 HB2 -0.05 0.08 -0.15 -0.04 3.06 2.91 2d1jB1 TYR 115 HB3 -0.04 -0.05 -0.21 -0.04 2.98 2.64 2d1jB1 TYR 115 HD2 -0.03 0.01 -0.62 -0.04 7.15 6.47 2d1jB1 TYR 115 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.69 2d1jB1 THR 116 H 0.09 0.82 0.26 -0.55 8.28 8.90 2d1jB1 THR 116 HA 0.06 0.17 0.80 -0.75 4.39 4.66 2d1jB1 THR 116 HB 0.03 0.06 0.04 -0.04 4.32 4.41 2d1jB1 THR 116 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2d1jB1 LEU 117 H 0.03 0.15 0.10 -0.55 8.37 8.10 2d1jB1 LEU 117 HA 0.02 0.20 0.60 -0.75 4.35 4.41 2d1jB1 LEU 117 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 2d1jB1 LEU 117 HB3 0.02 -0.00 0.11 -0.04 1.64 1.73 2d1jB1 LEU 117 HG 0.01 0.01 -0.13 -0.04 1.64 1.50 2d1jB1 LEU 117 HD13 0.01 0.05 -0.40 -0.04 0.93 0.54 2d1jB1 LEU 117 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2d1jB1 ALA 118 H 0.01 0.54 0.25 -0.55 8.40 8.65 2d1jB1 ALA 118 HA 0.01 0.13 0.45 -0.75 4.34 4.19 2d1jB1 ALA 118 HB3 0.01 -0.05 0.09 -0.04 1.41 1.42 2d1jB1 ASP 119 H 0.01 0.17 0.16 -0.55 8.40 8.19 2d1jB1 ASP 119 HA 0.01 0.16 0.48 -0.75 4.63 4.52 2d1jB1 ASP 119 HB2 0.00 -0.03 0.07 -0.04 2.71 2.72 2d1jB1 ASP 119 HB3 0.00 0.05 0.07 -0.04 2.70 2.79 2d1jB1 ASN 120 H 0.00 0.01 -0.22 -0.55 8.53 7.77 2d1jB1 ASN 120 HA 0.00 0.20 0.65 -0.75 4.76 4.86 2d1jB1 ASN 120 HB2 0.00 0.09 0.12 -0.04 2.88 3.05 2d1jB1 ASN 120 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 2d1jB1 ASN 120 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 2d1jB1 ASN 120 HD22 -0.00 0.08 0.01 -0.04 7.74 7.78 2d1jB1 GLY 121 H 0.01 0.48 -0.54 -0.55 8.43 7.82 2d1jB1 GLY 121 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 2d1jB1 GLY 121 HA3 0.01 0.09 0.21 -0.51 4.01 3.81 2d1jB1 LYS 122 H 0.00 -0.23 -0.35 -0.55 8.42 7.28 2d1jB1 LYS 122 HA -0.00 0.25 1.02 -0.75 4.32 4.83 2d1jB1 LYS 122 HB2 -0.01 -0.12 -0.05 -0.04 1.87 1.65 2d1jB1 LYS 122 HB3 -0.01 0.19 -0.03 -0.04 1.79 1.90 2d1jB1 LYS 122 HG2 0.00 0.06 -0.15 -0.04 1.46 1.33 2d1jB1 LYS 122 HG3 0.00 0.08 -0.49 -0.04 1.46 1.01 2d1jB1 LYS 122 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2d1jB1 LYS 122 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 2d1jB1 LYS 122 HE2 0.00 0.11 -0.02 -0.04 2.99 3.04 2d1jB1 LYS 122 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 2d1jB1 ALA 123 H -0.01 -0.12 0.10 -0.55 8.40 7.83 2d1jB1 ALA 123 HA -0.03 0.18 0.60 -0.75 4.34 4.33 2d1jB1 ALA 123 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2d1jB1 CYS 124 H -0.04 0.24 0.15 -0.55 8.50 8.31 2d1jB1 CYS 124 HA 0.02 0.27 0.89 -0.75 4.58 5.01 2d1jB1 CYS 124 HB2 -0.20 0.01 0.06 -0.04 2.97 2.80 2d1jB1 CYS 124 HB3 -0.11 0.02 -0.15 -0.04 2.97 2.68 2d1jB1 ILE 125 H 0.09 0.84 0.28 -0.55 8.25 8.90 2d1jB1 ILE 125 HA 0.08 0.15 0.71 -0.75 4.18 4.37 2d1jB1 ILE 125 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 2d1jB1 ILE 125 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.32 2d1jB1 ILE 125 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.10 2d1jB1 ILE 125 HG23 -0.00 0.06 -0.12 -0.04 0.93 0.83 2d1jB1 ILE 125 HD13 0.02 -0.00 -0.28 -0.04 0.88 0.57 2d1jB1 PRO 126 HA -0.60 0.20 0.62 -0.51 4.44 4.15 2d1jB1 PRO 126 HB2 -0.15 0.05 0.09 -0.04 2.28 2.24 2d1jB1 PRO 126 HB3 -0.34 0.06 0.15 -0.04 2.02 1.85 2d1jB1 PRO 126 HG2 -0.03 0.02 0.12 -0.04 2.03 2.09 2d1jB1 PRO 126 HG3 0.06 0.06 0.09 -0.04 2.03 2.21 2d1jB1 PRO 126 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 2d1jB1 PRO 126 HD3 0.13 0.27 0.32 -0.04 3.65 4.33 2d1jB1 THR 127 H -0.22 0.54 0.21 -0.55 8.28 8.27 2d1jB1 THR 127 HA -0.06 0.19 0.84 -0.75 4.39 4.60 2d1jB1 THR 127 HB -0.04 -0.02 0.12 -0.04 4.32 4.34 2d1jB1 THR 127 HG23 -0.03 -0.00 -0.19 -0.04 1.22 0.96 2d1jB1 GLY 128 H -0.15 0.16 -0.17 -0.55 8.43 7.72 2d1jB1 GLY 128 HA2 -0.07 0.11 0.49 -0.51 4.01 4.03 2d1jB1 GLY 128 HA3 -0.06 0.07 0.29 -0.51 4.01 3.79 2d1jB1 PRO 129 HA -0.27 0.15 0.86 -0.51 4.44 4.67 2d1jB1 PRO 129 HB2 -0.78 0.01 0.07 -0.04 2.28 1.54 2d1jB1 PRO 129 HB3 -0.27 0.02 0.11 -0.04 2.02 1.84 2d1jB1 PRO 129 HG2 0.05 0.04 -0.00 -0.04 2.03 2.07 2d1jB1 PRO 129 HG3 -0.05 0.02 0.05 -0.04 2.03 2.02 2d1jB1 PRO 129 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 2d1jB1 PRO 129 HD3 -0.05 0.11 0.13 -0.04 3.65 3.79 2d1jB1 TYR 130 H -0.66 0.07 0.12 -0.55 8.29 7.27 2d1jB1 TYR 130 HA -0.02 0.07 0.31 -0.75 4.56 4.17 2d1jB1 TYR 130 HB2 -0.02 0.13 -0.03 -0.04 3.06 3.10 2d1jB1 TYR 130 HB3 -0.01 -0.02 0.11 -0.04 2.98 3.01 2d1jB1 TYR 130 HD2 -0.01 0.06 -0.09 -0.04 7.15 7.07 2d1jB1 TYR 130 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 2d1jB1 PRO 131 HA -0.09 0.08 0.64 -0.51 4.44 4.55 2d1jB1 PRO 131 HB2 -0.39 0.10 -0.04 -0.04 2.28 1.91 2d1jB1 PRO 131 HB3 -0.43 -0.00 0.11 -0.04 2.02 1.65 2d1jB1 PRO 131 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.95 2d1jB1 PRO 131 HG3 -0.15 0.03 0.05 -0.04 2.03 1.92 2d1jB1 PRO 131 HD2 -0.10 -0.07 0.13 -0.04 3.68 3.59 2d1jB1 PRO 131 HD3 -0.15 0.39 -0.12 -0.04 3.65 3.72 2d1jB1 CYS 132 H 0.04 0.13 0.13 -0.55 8.50 8.26 2d1jB1 CYS 132 HA 0.08 0.03 0.38 -0.75 4.58 4.32 2d1jB1 CYS 132 HB2 0.10 -0.04 0.07 -0.04 2.97 3.06 2d1jB1 CYS 132 HB3 0.09 0.03 0.13 -0.04 2.97 3.19 2d1jB1 GLY 133 H 0.08 0.12 0.13 -0.55 8.43 8.21 2d1jB1 GLY 133 HA2 0.06 -0.02 0.28 -0.51 4.01 3.82 2d1jB1 GLY 133 HA3 0.08 0.10 0.18 -0.51 4.01 3.86 2d1jB1 LYS 134 H 0.08 0.27 -0.34 -0.55 8.42 7.88 2d1jB1 LYS 134 HA 0.05 0.13 0.95 -0.75 4.32 4.70 2d1jB1 LYS 134 HB2 0.06 0.06 -0.01 -0.04 1.87 1.93 2d1jB1 LYS 134 HB3 0.04 0.05 -0.07 -0.04 1.79 1.77 2d1jB1 LYS 134 HG2 0.14 0.06 -0.35 -0.04 1.46 1.27 2d1jB1 LYS 134 HG3 0.09 -0.02 -0.09 -0.04 1.46 1.39 2d1jB1 LYS 134 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 2d1jB1 LYS 134 HD3 0.06 0.04 -0.08 -0.04 1.68 1.66 2d1jB1 LYS 134 HE2 0.19 0.00 -0.05 -0.04 2.99 3.09 2d1jB1 LYS 134 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 2d1jB1 GLN 135 H 0.03 0.12 0.14 -0.55 8.47 8.22 2d1jB1 GLN 135 HA 0.04 0.02 0.37 -0.75 4.36 4.03 2d1jB1 GLN 135 HB2 0.02 -0.00 0.09 -0.04 2.15 2.22 2d1jB1 GLN 135 HB3 0.03 0.05 0.03 -0.04 2.02 2.09 2d1jB1 GLN 135 HG2 0.02 -0.00 0.02 -0.04 2.40 2.40 2d1jB1 GLN 135 HG3 0.02 0.01 0.06 -0.04 2.39 2.44 2d1jB1 GLN 135 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 2d1jB1 GLN 135 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 2d1jB1 THR 136 H 0.05 0.07 0.18 -0.55 8.28 8.03 2d1jB1 THR 136 HA 0.10 0.12 0.56 -0.75 4.39 4.41 2d1jB1 THR 136 HB 0.20 0.03 0.05 -0.04 4.32 4.56 2d1jB1 THR 136 HG23 0.18 0.01 0.05 -0.04 1.22 1.41 2d1jB1 LEU 137 H 0.04 0.10 0.20 -0.55 8.37 8.16 2d1jB1 LEU 137 HA 0.03 0.22 0.90 -0.75 4.35 4.74 2d1jB1 LEU 137 HB2 -0.01 0.01 0.08 -0.04 1.64 1.69 2d1jB1 LEU 137 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2d1jB1 LEU 137 HG 0.01 0.06 -0.19 -0.04 1.64 1.48 2d1jB1 LEU 137 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2d1jB1 LEU 137 HD23 0.01 0.03 0.07 -0.04 0.89 0.96 2d1jB1 GLU 138 H 0.07 0.15 0.00 -0.55 8.60 8.27 2d1jB1 GLU 138 HA 0.05 0.15 -0.08 -0.75 4.29 3.65