============================================================================= 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 38.190 10.336 25.453 -99.200 -91.000 HIS 15 0.900 42.338 3.938 23.519 -99.200 -91.000 TYR 29 0.840 38.354 19.002 28.578 -99.200 -91.000 TYR 44 0.840 31.410 29.638 28.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p3uA1 LYS 87 HA -0.00 -0.01 0.12 -0.75 4.32 3.68 2p3uA1 LYS 87 HB2 0.00 0.01 -0.03 -0.04 1.87 1.81 2p3uA1 LYS 87 HB3 -0.00 -0.07 -0.30 -0.04 1.79 1.37 2p3uA1 LYS 87 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.43 2p3uA1 LYS 87 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 2p3uA1 LYS 87 HD2 -0.00 0.04 -0.11 -0.04 1.69 1.58 2p3uA1 LYS 87 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 2p3uA1 LYS 87 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2p3uA1 LYS 87 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2p3uA1 LEU 88 H 0.00 0.23 0.05 -0.55 8.37 8.11 2p3uA1 LEU 88 HA 0.01 0.09 0.32 -0.75 4.35 4.01 2p3uA1 LEU 88 HB2 0.00 0.06 -0.15 -0.04 1.64 1.51 2p3uA1 LEU 88 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 2p3uA1 LEU 88 HG 0.00 0.07 -0.19 -0.04 1.64 1.48 2p3uA1 LEU 88 HD13 0.01 0.00 -0.23 -0.04 0.93 0.67 2p3uA1 LEU 88 HD23 0.01 0.03 -0.06 -0.04 0.89 0.82 2p3uA1 CYS 89 H 0.00 0.14 0.11 -0.55 8.50 8.21 2p3uA1 CYS 89 HA 0.01 0.08 0.11 -0.75 4.58 4.03 2p3uA1 CYS 89 HB2 -0.01 -0.00 -0.03 -0.04 2.97 2.89 2p3uA1 CYS 89 HB3 -0.00 0.05 -0.07 -0.04 2.97 2.90 2p3uA1 SER 90 H -0.00 0.66 -0.28 -0.55 8.46 8.29 2p3uA1 SER 90 HA -0.00 0.09 0.57 -0.75 4.49 4.39 2p3uA1 SER 90 HB2 -0.00 0.13 0.02 -0.04 3.95 4.05 2p3uA1 SER 90 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.90 2p3uA1 LEU 91 H 0.00 0.45 -0.76 -0.55 8.37 7.52 2p3uA1 LEU 91 HA 0.00 0.12 0.75 -0.75 4.35 4.47 2p3uA1 LEU 91 HB2 0.00 -0.05 -0.07 -0.04 1.64 1.48 2p3uA1 LEU 91 HB3 0.00 0.13 0.09 -0.04 1.64 1.81 2p3uA1 LEU 91 HG 0.00 0.01 -0.17 -0.04 1.64 1.43 2p3uA1 LEU 91 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2p3uA1 LEU 91 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2p3uA1 ASP 92 H 0.00 0.26 -0.00 -0.55 8.40 8.11 2p3uA1 ASP 92 HA 0.00 0.06 0.27 -0.75 4.63 4.20 2p3uA1 ASP 92 HB2 -0.00 -0.02 -0.09 -0.04 2.71 2.55 2p3uA1 ASP 92 HB3 0.00 0.07 -0.01 -0.04 2.70 2.72 2p3uA1 ASN 93 H 0.00 0.18 -0.41 -0.55 8.53 7.76 2p3uA1 ASN 93 HA 0.01 0.20 0.30 -0.75 4.76 4.52 2p3uA1 ASN 93 HB2 0.01 -0.09 -0.20 -0.04 2.88 2.56 2p3uA1 ASN 93 HB3 0.00 0.17 -0.01 -0.04 2.79 2.92 2p3uA1 ASN 93 HD21 0.02 0.47 -0.11 -0.04 7.03 7.37 2p3uA1 ASN 93 HD22 -0.00 0.40 -0.08 -0.04 7.74 8.02 2p3uA1 GLY 94 H 0.01 0.50 -0.55 -0.55 8.43 7.84 2p3uA1 GLY 94 HA2 0.01 0.08 0.17 -0.51 4.01 3.76 2p3uA1 GLY 94 HA3 0.01 -0.08 0.21 -0.51 4.01 3.64 2p3uA1 ASP 95 H 0.00 0.53 -0.41 -0.55 8.40 7.98 2p3uA1 ASP 95 HA -0.00 0.02 0.23 -0.75 4.63 4.13 2p3uA1 ASP 95 HB2 0.00 -0.06 -0.36 -0.04 2.71 2.24 2p3uA1 ASP 95 HB3 0.00 0.08 0.19 -0.04 2.70 2.93 2p3uA1 CYS 96 H 0.00 0.45 -0.41 -0.55 8.50 7.99 2p3uA1 CYS 96 HA -0.01 0.03 0.52 -0.75 4.58 4.36 2p3uA1 CYS 96 HB2 0.01 0.13 -0.10 -0.04 2.97 2.97 2p3uA1 CYS 96 HB3 -0.00 -0.13 -0.09 -0.04 2.97 2.71 2p3uA1 ASP 97 H -0.05 0.54 0.20 -0.55 8.40 8.55 2p3uA1 ASP 97 HA -0.05 0.07 0.53 -0.75 4.63 4.43 2p3uA1 ASP 97 HB2 -0.09 0.10 0.25 -0.04 2.71 2.93 2p3uA1 ASP 97 HB3 -0.14 -0.01 -0.02 -0.04 2.70 2.49 2p3uA1 GLN 98 H -0.12 0.10 -0.15 -0.55 8.47 7.76 2p3uA1 GLN 98 HA -0.13 0.21 0.84 -0.75 4.36 4.52 2p3uA1 GLN 98 HB2 -0.49 0.14 0.28 -0.04 2.15 2.04 2p3uA1 GLN 98 HB3 -0.75 -0.06 0.16 -0.04 2.02 1.33 2p3uA1 GLN 98 HG2 -0.31 0.13 -0.10 -0.04 2.40 2.08 2p3uA1 GLN 98 HG3 -0.32 -0.09 -0.37 -0.04 2.39 1.58 2p3uA1 GLN 98 HE21 -1.80 0.02 -0.09 -0.04 6.97 5.06 2p3uA1 GLN 98 HE22 -0.66 0.07 -0.08 -0.04 7.69 6.99 2p3uA1 PHE 99 H -0.51 0.21 0.16 -0.55 8.34 7.65 2p3uA1 PHE 99 HA 0.02 0.05 0.31 -0.75 4.62 4.25 2p3uA1 PHE 99 HB2 0.04 -0.08 -0.08 -0.04 3.15 2.99 2p3uA1 PHE 99 HB3 0.13 0.04 -0.07 -0.04 3.06 3.12 2p3uA1 PHE 99 HD2 0.01 0.03 -0.22 -0.04 7.28 7.06 2p3uA1 PHE 99 HE2 0.00 0.05 -0.18 -0.04 7.38 7.21 2p3uA1 PHE 99 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 2p3uA1 CYS 100 H 0.17 0.17 0.22 -0.55 8.50 8.52 2p3uA1 CYS 100 HA 0.13 0.25 0.94 -0.75 4.58 5.14 2p3uA1 CYS 100 HB2 0.06 0.20 -0.02 -0.04 2.97 3.16 2p3uA1 CYS 100 HB3 0.04 -0.09 0.09 -0.04 2.97 2.97 2p3uA1 HIS 101 H 0.18 0.74 0.33 -0.55 8.41 9.11 2p3uA1 HIS 101 HA 0.01 0.12 0.81 -0.75 4.63 4.81 2p3uA1 HIS 101 HB2 0.03 0.08 0.03 -0.04 3.26 3.37 2p3uA1 HIS 101 HB3 0.01 0.01 -0.07 -0.04 3.20 3.11 2p3uA1 HIS 101 HD2 0.05 -0.08 -0.52 -0.04 6.97 6.37 2p3uA1 HIS 101 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.62 2p3uA1 GLU 102 H 0.02 0.17 0.14 -0.55 8.60 8.39 2p3uA1 GLU 102 HA 0.04 0.36 1.06 -0.75 4.29 4.99 2p3uA1 GLU 102 HB2 0.00 -0.00 0.14 -0.04 2.09 2.19 2p3uA1 GLU 102 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 2p3uA1 GLU 102 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 2p3uA1 GLU 102 HG3 0.00 -0.03 -0.19 -0.04 2.34 2.08 2p3uA1 GLU 103 H 0.03 0.94 0.28 -0.55 8.60 9.31 2p3uA1 GLU 103 HA 0.03 0.10 0.88 -0.75 4.29 4.55 2p3uA1 GLU 103 HB2 0.04 0.02 -0.19 -0.04 2.09 1.93 2p3uA1 GLU 103 HB3 0.03 0.07 -0.02 -0.04 1.99 2.04 2p3uA1 GLU 103 HG2 0.02 0.02 -0.25 -0.04 2.34 2.08 2p3uA1 GLU 103 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 2p3uA1 GLN 104 H 0.02 0.17 0.12 -0.55 8.47 8.23 2p3uA1 GLN 104 HA 0.01 0.03 0.33 -0.75 4.36 3.97 2p3uA1 GLN 104 HB2 0.01 0.13 -0.20 -0.04 2.15 2.05 2p3uA1 GLN 104 HB3 0.01 0.04 0.21 -0.04 2.02 2.23 2p3uA1 GLN 104 HG2 0.01 -0.02 0.07 -0.04 2.40 2.42 2p3uA1 GLN 104 HG3 0.01 -0.00 -0.07 -0.04 2.39 2.29 2p3uA1 GLN 104 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 2p3uA1 GLN 104 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 2p3uA1 ASN 105 H 0.01 0.02 -0.34 -0.55 8.53 7.67 2p3uA1 ASN 105 HA 0.01 -0.03 0.19 -0.75 4.76 4.16 2p3uA1 ASN 105 HB2 0.01 -0.08 -0.18 -0.04 2.88 2.58 2p3uA1 ASN 105 HB3 0.01 0.24 0.05 -0.04 2.79 3.04 2p3uA1 ASN 105 HD21 0.00 -0.02 0.05 -0.04 7.03 7.02 2p3uA1 ASN 105 HD22 0.00 0.03 0.06 -0.04 7.74 7.79 2p3uA1 SER 106 H 0.02 0.42 -0.39 -0.55 8.46 7.96 2p3uA1 SER 106 HA 0.01 0.13 0.84 -0.75 4.49 4.71 2p3uA1 SER 106 HB2 0.01 0.11 0.02 -0.04 3.95 4.05 2p3uA1 SER 106 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2p3uA1 VAL 107 H 0.02 0.15 0.16 -0.55 8.24 8.02 2p3uA1 VAL 107 HA 0.03 0.11 0.78 -0.75 4.13 4.31 2p3uA1 VAL 107 HB 0.02 0.03 0.16 -0.04 2.12 2.28 2p3uA1 VAL 107 HG13 0.03 0.04 -0.18 -0.04 0.97 0.81 2p3uA1 VAL 107 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.83 2p3uA1 VAL 108 H 0.07 0.77 0.41 -0.55 8.24 8.94 2p3uA1 VAL 108 HA 0.03 0.19 0.87 -0.75 4.13 4.47 2p3uA1 VAL 108 HB 0.06 -0.09 0.08 -0.04 2.12 2.14 2p3uA1 VAL 108 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2p3uA1 VAL 108 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 2p3uA1 CYS 109 H 0.03 0.24 0.17 -0.55 8.50 8.39 2p3uA1 CYS 109 HA 0.07 0.28 0.97 -0.75 4.58 5.15 2p3uA1 CYS 109 HB2 0.01 0.22 0.16 -0.04 2.97 3.32 2p3uA1 CYS 109 HB3 0.00 -0.04 0.11 -0.04 2.97 3.00 2p3uA1 SER 110 H 0.07 0.61 0.28 -0.55 8.46 8.88 2p3uA1 SER 110 HA 0.01 0.10 0.41 -0.75 4.49 4.26 2p3uA1 SER 110 HB2 0.11 -0.06 0.12 -0.04 3.95 4.07 2p3uA1 SER 110 HB3 0.04 0.11 -0.09 -0.04 3.93 3.95 2p3uA1 CYS 111 H 0.01 0.25 0.12 -0.55 8.50 8.33 2p3uA1 CYS 111 HA -0.57 0.09 0.95 -0.75 4.58 4.29 2p3uA1 CYS 111 HB2 -0.01 0.12 -0.23 -0.04 2.97 2.81 2p3uA1 CYS 111 HB3 -0.19 0.00 -0.08 -0.04 2.97 2.66 2p3uA1 ALA 112 H -0.53 0.10 0.08 -0.55 8.40 7.51 2p3uA1 ALA 112 HA 0.23 0.05 0.49 -0.75 4.34 4.36 2p3uA1 ALA 112 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 2p3uA1 ARG 113 H 0.16 0.08 0.16 -0.55 8.46 8.31 2p3uA1 ARG 113 HA 0.10 0.07 0.52 -0.75 4.34 4.27 2p3uA1 ARG 113 HB2 0.09 -0.01 0.14 -0.04 1.90 2.08 2p3uA1 ARG 113 HB3 0.06 0.03 0.06 -0.04 1.80 1.90 2p3uA1 ARG 113 HG2 0.08 0.04 0.09 -0.04 1.67 1.83 2p3uA1 ARG 113 HG3 0.10 -0.03 0.12 -0.04 1.67 1.83 2p3uA1 ARG 113 HD2 0.05 -0.00 0.04 -0.04 3.22 3.27 2p3uA1 ARG 113 HD3 0.04 0.01 0.04 -0.04 3.22 3.27 2p3uA1 GLY 114 H 0.05 0.17 0.20 -0.55 8.43 8.31 2p3uA1 GLY 114 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.82 2p3uA1 GLY 114 HA3 -0.05 0.14 0.78 -0.51 4.01 4.37 2p3uA1 TYR 115 H 0.17 0.42 -0.05 -0.55 8.29 8.28 2p3uA1 TYR 115 HA -0.02 0.24 0.85 -0.75 4.56 4.88 2p3uA1 TYR 115 HB2 -0.07 0.07 -0.12 -0.04 3.06 2.91 2p3uA1 TYR 115 HB3 -0.06 -0.07 -0.21 -0.04 2.98 2.60 2p3uA1 TYR 115 HD2 -0.04 0.01 -0.59 -0.04 7.15 6.49 2p3uA1 TYR 115 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 2p3uA1 THR 116 H 0.08 0.74 0.25 -0.55 8.28 8.80 2p3uA1 THR 116 HA 0.04 0.15 0.91 -0.75 4.39 4.74 2p3uA1 THR 116 HB 0.02 0.06 0.02 -0.04 4.32 4.37 2p3uA1 THR 116 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2p3uA1 LEU 117 H 0.02 0.13 0.09 -0.55 8.37 8.07 2p3uA1 LEU 117 HA 0.00 0.16 0.52 -0.75 4.35 4.28 2p3uA1 LEU 117 HB2 0.00 -0.05 0.04 -0.04 1.64 1.60 2p3uA1 LEU 117 HB3 0.01 0.00 0.07 -0.04 1.64 1.67 2p3uA1 LEU 117 HG -0.00 -0.03 -0.19 -0.04 1.64 1.37 2p3uA1 LEU 117 HD13 -0.02 0.05 -0.46 -0.04 0.93 0.46 2p3uA1 LEU 117 HD23 0.00 0.05 -0.03 -0.04 0.89 0.88 2p3uA1 ALA 118 H 0.00 0.66 0.23 -0.55 8.40 8.74 2p3uA1 ALA 118 HA 0.01 0.15 0.36 -0.75 4.34 4.10 2p3uA1 ALA 118 HB3 0.00 -0.06 0.07 -0.04 1.41 1.38 2p3uA1 ASP 119 H 0.00 0.16 0.15 -0.55 8.40 8.17 2p3uA1 ASP 119 HA 0.00 0.15 0.36 -0.75 4.63 4.39 2p3uA1 ASP 119 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 2p3uA1 ASP 119 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 2p3uA1 ASN 120 H 0.00 -0.03 -0.29 -0.55 8.53 7.67 2p3uA1 ASN 120 HA 0.00 0.19 0.49 -0.75 4.76 4.70 2p3uA1 ASN 120 HB2 -0.00 0.10 0.12 -0.04 2.88 3.06 2p3uA1 ASN 120 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 2p3uA1 ASN 120 HD21 -0.00 -0.01 0.02 -0.04 7.03 6.99 2p3uA1 ASN 120 HD22 -0.00 0.08 0.01 -0.04 7.74 7.79 2p3uA1 GLY 121 H 0.00 0.50 -0.53 -0.55 8.43 7.85 2p3uA1 GLY 121 HA2 0.00 0.08 0.21 -0.51 4.01 3.79 2p3uA1 GLY 121 HA3 0.00 0.11 0.35 -0.51 4.01 3.96 2p3uA1 LYS 122 H -0.00 -0.22 -0.30 -0.55 8.42 7.33 2p3uA1 LYS 122 HA -0.01 0.22 0.93 -0.75 4.32 4.71 2p3uA1 LYS 122 HB2 -0.01 -0.14 -0.04 -0.04 1.87 1.64 2p3uA1 LYS 122 HB3 -0.01 0.22 -0.05 -0.04 1.79 1.91 2p3uA1 LYS 122 HG2 0.00 0.06 -0.18 -0.04 1.46 1.30 2p3uA1 LYS 122 HG3 0.00 0.11 -0.45 -0.04 1.46 1.09 2p3uA1 LYS 122 HD2 -0.00 -0.09 -0.05 -0.04 1.69 1.51 2p3uA1 LYS 122 HD3 -0.00 0.10 -0.05 -0.04 1.68 1.69 2p3uA1 LYS 122 HE2 0.00 0.09 -0.02 -0.04 2.99 3.02 2p3uA1 LYS 122 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2p3uA1 ALA 123 H -0.01 -0.09 0.09 -0.55 8.40 7.85 2p3uA1 ALA 123 HA -0.03 0.15 0.59 -0.75 4.34 4.30 2p3uA1 ALA 123 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2p3uA1 CYS 124 H -0.04 0.23 0.17 -0.55 8.50 8.30 2p3uA1 CYS 124 HA 0.01 0.24 0.87 -0.75 4.58 4.94 2p3uA1 CYS 124 HB2 -0.22 0.02 0.07 -0.04 2.97 2.80 2p3uA1 CYS 124 HB3 -0.17 0.01 -0.14 -0.04 2.97 2.63 2p3uA1 ILE 125 H 0.10 0.76 0.24 -0.55 8.25 8.79 2p3uA1 ILE 125 HA 0.09 0.21 0.86 -0.75 4.18 4.59 2p3uA1 ILE 125 HB 0.03 -0.02 0.05 -0.04 1.89 1.91 2p3uA1 ILE 125 HG12 0.03 -0.03 -0.20 -0.04 1.49 1.25 2p3uA1 ILE 125 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 2p3uA1 ILE 125 HG23 -0.00 0.06 -0.07 -0.04 0.93 0.88 2p3uA1 ILE 125 HD13 0.02 0.03 -0.22 -0.04 0.88 0.67 2p3uA1 PRO 126 HA -0.55 0.14 0.64 -0.51 4.44 4.16 2p3uA1 PRO 126 HB2 -0.15 0.03 0.04 -0.04 2.28 2.17 2p3uA1 PRO 126 HB3 -0.34 0.06 0.13 -0.04 2.02 1.83 2p3uA1 PRO 126 HG2 -0.04 0.02 0.09 -0.04 2.03 2.06 2p3uA1 PRO 126 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 2p3uA1 PRO 126 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 2p3uA1 PRO 126 HD3 0.13 0.24 0.29 -0.04 3.65 4.27 2p3uA1 THR 127 H -0.22 0.55 0.35 -0.55 8.28 8.41 2p3uA1 THR 127 HA -0.06 0.09 0.51 -0.75 4.39 4.18 2p3uA1 THR 127 HB -0.04 -0.04 0.00 -0.04 4.32 4.21 2p3uA1 THR 127 HG23 -0.04 0.01 -0.26 -0.04 1.22 0.89 2p3uA1 GLY 128 H -0.13 0.14 0.04 -0.55 8.43 7.94 2p3uA1 GLY 128 HA2 -0.05 0.17 0.69 -0.51 4.01 4.30 2p3uA1 GLY 128 HA3 -0.05 0.02 0.28 -0.51 4.01 3.75 2p3uA1 PRO 129 HA -0.18 0.04 0.47 -0.51 4.44 4.26 2p3uA1 PRO 129 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 2p3uA1 PRO 129 HB3 -0.10 0.02 0.10 -0.04 2.02 1.99 2p3uA1 PRO 129 HG2 0.07 0.04 0.05 -0.04 2.03 2.15 2p3uA1 PRO 129 HG3 0.02 0.03 0.06 -0.04 2.03 2.11 2p3uA1 PRO 129 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 2p3uA1 PRO 129 HD3 -0.03 0.14 0.16 -0.04 3.65 3.88 2p3uA1 TYR 130 H -0.47 0.07 0.15 -0.55 8.29 7.50 2p3uA1 TYR 130 HA -0.02 0.05 0.34 -0.75 4.56 4.18 2p3uA1 TYR 130 HB2 -0.02 0.10 -0.14 -0.04 3.06 2.96 2p3uA1 TYR 130 HB3 -0.01 -0.00 0.13 -0.04 2.98 3.05 2p3uA1 TYR 130 HD2 -0.01 0.04 -0.09 -0.04 7.15 7.05 2p3uA1 TYR 130 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 2p3uA1 PRO 131 HA -0.11 0.04 0.45 -0.51 4.44 4.30 2p3uA1 PRO 131 HB2 -0.44 0.08 -0.03 -0.04 2.28 1.84 2p3uA1 PRO 131 HB3 -0.44 0.01 0.11 -0.04 2.02 1.65 2p3uA1 PRO 131 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 2p3uA1 PRO 131 HG3 -0.15 0.03 0.06 -0.04 2.03 1.93 2p3uA1 PRO 131 HD2 -0.09 0.00 0.18 -0.04 3.68 3.73 2p3uA1 PRO 131 HD3 -0.14 0.20 0.05 -0.04 3.65 3.72 2p3uA1 CYS 132 H 0.04 0.11 0.14 -0.55 8.50 8.25 2p3uA1 CYS 132 HA 0.08 0.06 0.36 -0.75 4.58 4.33 2p3uA1 CYS 132 HB2 0.10 -0.04 0.09 -0.04 2.97 3.08 2p3uA1 CYS 132 HB3 0.09 0.03 0.14 -0.04 2.97 3.19 2p3uA1 GLY 133 H 0.08 0.13 0.14 -0.55 8.43 8.23 2p3uA1 GLY 133 HA2 0.06 -0.02 0.29 -0.51 4.01 3.82 2p3uA1 GLY 133 HA3 0.07 0.07 0.17 -0.51 4.01 3.81 2p3uA1 LYS 134 H 0.09 0.31 -0.44 -0.55 8.42 7.82 2p3uA1 LYS 134 HA 0.05 0.11 0.97 -0.75 4.32 4.70 2p3uA1 LYS 134 HB2 0.06 0.08 0.01 -0.04 1.87 1.97 2p3uA1 LYS 134 HB3 0.04 0.04 -0.01 -0.04 1.79 1.82 2p3uA1 LYS 134 HG2 0.17 0.12 -0.24 -0.04 1.46 1.47 2p3uA1 LYS 134 HG3 0.08 -0.04 -0.05 -0.04 1.46 1.41 2p3uA1 LYS 134 HD2 0.05 -0.04 0.03 -0.04 1.69 1.69 2p3uA1 LYS 134 HD3 0.06 0.10 -0.09 -0.04 1.68 1.71 2p3uA1 LYS 134 HE2 0.14 0.02 -0.08 -0.04 2.99 3.03 2p3uA1 LYS 134 HE3 0.11 -0.02 -0.02 -0.04 2.99 3.02 2p3uA1 GLN 135 H 0.04 0.12 0.10 -0.55 8.47 8.18 2p3uA1 GLN 135 HA 0.04 0.04 0.51 -0.75 4.36 4.20 2p3uA1 GLN 135 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 2p3uA1 GLN 135 HB3 0.03 0.01 -0.04 -0.04 2.02 1.98 2p3uA1 GLN 135 HG2 0.03 0.01 0.01 -0.04 2.40 2.41 2p3uA1 GLN 135 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 2p3uA1 GLN 135 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2p3uA1 GLN 135 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2p3uA1 THR 136 H 0.06 0.13 0.09 -0.55 8.28 8.00 2p3uA1 THR 136 HA 0.08 0.15 0.68 -0.75 4.39 4.55 2p3uA1 THR 136 HB 0.19 0.03 0.07 -0.04 4.32 4.56 2p3uA1 THR 136 HG23 0.20 0.01 0.01 -0.04 1.22 1.40 2p3uA1 LEU 137 H 0.02 0.24 -0.01 -0.55 8.37 8.07 2p3uA1 LEU 137 HA 0.03 0.24 0.70 -0.75 4.35 4.57 2p3uA1 LEU 137 HB2 0.01 0.04 0.01 -0.04 1.64 1.66 2p3uA1 LEU 137 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2p3uA1 LEU 137 HG 0.02 -0.02 -0.45 -0.04 1.64 1.15 2p3uA1 LEU 137 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2p3uA1 LEU 137 HD23 0.02 0.05 -0.25 -0.04 0.89 0.67