============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 10 0.900 6.241 44.588 11.236 -99.200 -91.000 TYR 20 0.840 2.984 28.041 4.478 -99.200 -91.000 PHE 28 1.000 12.716 34.619 13.136 -99.200 -91.000 TYR 30 0.840 17.742 37.660 14.957 -99.200 -91.000 TYR 42 0.840 29.536 18.353 27.252 -99.200 -91.000 PHE 64 1.000 11.660 27.137 19.864 -99.200 -91.000 PHE 70 1.000 0.433 31.294 7.752 -99.200 -91.000 TYR 77 0.840 -8.356 29.443 8.367 -99.200 -91.000 HIS 78 0.900 -0.912 26.718 5.498 -99.200 -91.000 HIS 83 0.900 6.183 31.035 15.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agqA1 ASN 39 HA -0.00 -0.10 0.19 -0.75 4.76 4.09 1agqA1 ASN 39 HB2 -0.01 0.02 0.12 -0.04 2.88 2.98 1agqA1 ASN 39 HB3 -0.00 0.06 0.19 -0.04 2.79 2.99 1agqA1 ASN 39 HD21 0.00 0.49 0.01 -0.04 7.03 7.49 1agqA1 ASN 39 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1agqA1 ARG 40 H -0.01 0.13 0.09 -0.55 8.46 8.12 1agqA1 ARG 40 HA -0.02 0.19 0.43 -0.75 4.34 4.19 1agqA1 ARG 40 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 1agqA1 ARG 40 HB3 -0.01 0.02 0.12 -0.04 1.80 1.88 1agqA1 ARG 40 HG2 -0.01 0.00 0.07 -0.04 1.67 1.70 1agqA1 ARG 40 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 1agqA1 ARG 40 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 1agqA1 ARG 40 HD3 -0.02 0.07 -0.07 -0.04 3.22 3.17 1agqA1 GLY 41 H -0.01 0.01 -0.53 -0.55 8.43 7.37 1agqA1 GLY 41 HA2 -0.01 0.12 0.55 -0.51 4.01 4.16 1agqA1 GLY 41 HA3 -0.00 -0.11 0.27 -0.51 4.01 3.66 1agqA1 CYS 42 H -0.01 0.37 -0.25 -0.55 8.50 8.07 1agqA1 CYS 42 HA -0.01 0.05 0.35 -0.75 4.58 4.22 1agqA1 CYS 42 HB2 -0.01 0.01 -0.21 -0.04 2.97 2.72 1agqA1 CYS 42 HB3 -0.02 0.18 0.07 -0.04 2.97 3.17 1agqA1 VAL 43 H -0.03 0.93 0.40 -0.55 8.24 8.99 1agqA1 VAL 43 HA -0.05 0.18 0.98 -0.75 4.13 4.48 1agqA1 VAL 43 HB -0.06 -0.01 0.02 -0.04 2.12 2.03 1agqA1 VAL 43 HG13 -0.03 -0.02 -0.32 -0.04 0.97 0.55 1agqA1 VAL 43 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 1agqA1 LEU 44 H -0.10 0.15 0.14 -0.55 8.37 8.03 1agqA1 LEU 44 HA -0.20 0.32 0.80 -0.75 4.35 4.51 1agqA1 LEU 44 HB2 -0.12 -0.09 -0.07 -0.04 1.64 1.32 1agqA1 LEU 44 HB3 -0.12 -0.01 0.05 -0.04 1.64 1.52 1agqA1 LEU 44 HG -0.19 0.00 -0.27 -0.04 1.64 1.14 1agqA1 LEU 44 HD13 -0.19 0.05 -0.40 -0.04 0.93 0.35 1agqA1 LEU 44 HD23 -0.11 0.00 -0.25 -0.04 0.89 0.49 1agqA1 THR 45 H -0.52 0.62 0.35 -0.55 8.28 8.19 1agqA1 THR 45 HA -0.23 0.16 0.91 -0.75 4.39 4.48 1agqA1 THR 45 HB -1.36 -0.04 0.01 -0.04 4.32 2.89 1agqA1 THR 45 HG23 -0.10 0.01 -0.09 -0.04 1.22 1.00 1agqA1 ALA 46 H -0.13 0.18 0.15 -0.55 8.40 8.07 1agqA1 ALA 46 HA -0.11 0.32 1.06 -0.75 4.34 4.85 1agqA1 ALA 46 HB3 -0.05 -0.01 -0.04 -0.04 1.41 1.27 1agqA1 ILE 47 H 0.13 0.79 0.34 -0.55 8.25 8.96 1agqA1 ILE 47 HA 0.13 0.12 0.83 -0.75 4.18 4.51 1agqA1 ILE 47 HB 0.26 0.03 -0.11 -0.04 1.89 2.03 1agqA1 ILE 47 HG12 0.14 0.05 -0.25 -0.04 1.49 1.39 1agqA1 ILE 47 HG13 0.12 -0.04 0.10 -0.04 1.21 1.35 1agqA1 ILE 47 HG23 0.41 0.02 -0.03 -0.04 0.93 1.28 1agqA1 ILE 47 HD13 0.11 -0.00 -0.03 -0.04 0.88 0.91 1agqA1 HIS 48 H 0.19 0.18 0.15 -0.55 8.41 8.37 1agqA1 HIS 48 HA 0.07 0.15 0.85 -0.75 4.63 4.94 1agqA1 HIS 48 HB2 0.04 -0.01 0.08 -0.04 3.26 3.33 1agqA1 HIS 48 HB3 0.04 -0.01 0.19 -0.04 3.20 3.37 1agqA1 HIS 48 HD2 0.04 0.20 0.07 -0.04 6.97 7.23 1agqA1 HIS 48 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.67 1agqA1 LEU 49 H 0.25 0.66 0.41 -0.55 8.37 9.15 1agqA1 LEU 49 HA -0.05 0.19 0.92 -0.75 4.35 4.66 1agqA1 LEU 49 HB2 0.07 -0.02 -0.09 -0.04 1.64 1.56 1agqA1 LEU 49 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.64 1agqA1 LEU 49 HG 0.14 -0.03 -0.48 -0.04 1.64 1.23 1agqA1 LEU 49 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.69 1agqA1 LEU 49 HD23 0.00 0.04 -0.04 -0.04 0.89 0.86 1agqA1 ASN 50 H -0.05 0.14 0.18 -0.55 8.53 8.25 1agqA1 ASN 50 HA -0.02 0.20 0.81 -0.75 4.76 5.01 1agqA1 ASN 50 HB2 -0.05 -0.09 0.09 -0.04 2.88 2.79 1agqA1 ASN 50 HB3 -0.04 0.06 0.10 -0.04 2.79 2.86 1agqA1 ASN 50 HD21 -0.07 0.05 -0.01 -0.04 7.03 6.96 1agqA1 ASN 50 HD22 -0.05 -0.02 0.02 -0.04 7.74 7.65 1agqA1 VAL 51 H -0.10 0.81 0.17 -0.55 8.24 8.57 1agqA1 VAL 51 HA -0.14 0.09 0.30 -0.75 4.13 3.63 1agqA1 VAL 51 HB -0.33 0.03 -0.03 -0.04 2.12 1.75 1agqA1 VAL 51 HG13 -0.63 -0.00 -0.23 -0.04 0.97 0.07 1agqA1 VAL 51 HG23 -0.45 0.01 -0.25 -0.04 0.95 0.22 1agqA1 THR 52 H -0.08 0.15 -0.29 -0.55 8.28 7.51 1agqA1 THR 52 HA -0.05 0.09 0.36 -0.75 4.39 4.04 1agqA1 THR 52 HB -0.04 0.04 0.10 -0.04 4.32 4.38 1agqA1 THR 52 HG23 -0.02 0.09 0.13 -0.04 1.22 1.39 1agqA1 ASP 53 H -0.07 0.46 -0.52 -0.55 8.40 7.73 1agqA1 ASP 53 HA -0.06 0.12 0.55 -0.75 4.63 4.48 1agqA1 ASP 53 HB2 -0.07 0.14 0.08 -0.04 2.71 2.82 1agqA1 ASP 53 HB3 -0.07 0.04 0.06 -0.04 2.70 2.69 1agqA1 LEU 54 H -0.09 0.41 -0.26 -0.55 8.37 7.89 1agqA1 LEU 54 HA -0.17 0.11 0.41 -0.75 4.35 3.95 1agqA1 LEU 54 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.60 1agqA1 LEU 54 HB3 -0.08 0.01 0.08 -0.04 1.64 1.60 1agqA1 LEU 54 HG -0.09 0.04 0.07 -0.04 1.64 1.62 1agqA1 LEU 54 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 1agqA1 LEU 54 HD23 -0.21 0.01 -0.10 -0.04 0.89 0.55 1agqA1 GLY 55 H -0.09 0.19 -0.52 -0.55 8.43 7.47 1agqA1 GLY 55 HA2 -0.09 0.03 0.25 -0.51 4.01 3.69 1agqA1 GLY 55 HA3 -0.09 0.14 0.40 -0.51 4.01 3.96 1agqA1 LEU 56 H -0.14 0.05 -0.22 -0.55 8.37 7.52 1agqA1 LEU 56 HA -0.20 0.25 0.58 -0.75 4.35 4.23 1agqA1 LEU 56 HB2 -0.25 -0.10 -0.04 -0.04 1.64 1.21 1agqA1 LEU 56 HB3 -0.38 0.02 0.08 -0.04 1.64 1.32 1agqA1 LEU 56 HG -0.06 -0.02 -0.22 -0.04 1.64 1.30 1agqA1 LEU 56 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.99 1agqA1 LEU 56 HD23 -0.05 0.04 -0.11 -0.04 0.89 0.73 1agqA1 GLY 57 H -0.20 0.05 -0.30 -0.55 8.43 7.44 1agqA1 GLY 57 HA2 -0.14 0.03 0.21 -0.51 4.01 3.60 1agqA1 GLY 57 HA3 -0.24 0.17 0.49 -0.51 4.01 3.91 1agqA1 TYR 58 H -0.26 -0.00 -0.25 -0.55 8.29 7.22 1agqA1 TYR 58 HA -0.00 0.18 0.68 -0.75 4.56 4.67 1agqA1 TYR 58 HB2 0.04 -0.05 -0.17 -0.04 3.06 2.85 1agqA1 TYR 58 HB3 0.19 -0.02 -0.13 -0.04 2.98 2.98 1agqA1 TYR 58 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.91 1agqA1 TYR 58 HE2 -0.12 0.01 -0.09 -0.04 6.85 6.61 1agqA1 GLU 59 H 0.18 0.15 0.15 -0.55 8.60 8.53 1agqA1 GLU 59 HA 0.05 0.19 0.85 -0.75 4.29 4.63 1agqA1 GLU 59 HB2 0.06 0.06 0.06 -0.04 2.09 2.23 1agqA1 GLU 59 HB3 0.06 -0.12 0.18 -0.04 1.99 2.06 1agqA1 GLU 59 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 1agqA1 GLU 59 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.31 1agqA1 THR 60 H 0.03 0.38 0.15 -0.55 8.28 8.29 1agqA1 THR 60 HA 0.06 0.16 0.54 -0.75 4.39 4.39 1agqA1 THR 60 HB 0.23 0.09 -0.21 -0.04 4.32 4.40 1agqA1 THR 60 HG23 -0.18 0.01 -0.28 -0.04 1.22 0.73 1agqA1 LYS 61 H 0.03 0.21 0.18 -0.55 8.42 8.29 1agqA1 LYS 61 HA -0.00 0.19 0.84 -0.75 4.32 4.60 1agqA1 LYS 61 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1agqA1 LYS 61 HB3 0.01 0.03 0.13 -0.04 1.79 1.92 1agqA1 LYS 61 HG2 0.01 0.04 -0.04 -0.04 1.46 1.42 1agqA1 LYS 61 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 1agqA1 LYS 61 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1agqA1 LYS 61 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1agqA1 LYS 61 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1agqA1 LYS 61 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1agqA1 GLU 62 H -0.01 -0.03 -0.00 -0.55 8.60 8.01 1agqA1 GLU 62 HA 0.02 0.10 0.47 -0.75 4.29 4.12 1agqA1 GLU 62 HB2 0.05 -0.02 0.14 -0.04 2.09 2.22 1agqA1 GLU 62 HB3 -0.21 -0.08 0.00 -0.04 1.99 1.66 1agqA1 GLU 62 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.23 1agqA1 GLU 62 HG3 -0.03 0.15 -0.13 -0.04 2.34 2.29 1agqA1 GLU 63 H 0.03 0.23 0.27 -0.55 8.60 8.58 1agqA1 GLU 63 HA 0.03 0.02 0.95 -0.75 4.29 4.54 1agqA1 GLU 63 HB2 0.12 -0.03 0.06 -0.04 2.09 2.20 1agqA1 GLU 63 HB3 0.26 0.10 0.11 -0.04 1.99 2.42 1agqA1 GLU 63 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.22 1agqA1 GLU 63 HG3 0.05 0.14 -0.19 -0.04 2.34 2.29 1agqA1 LEU 64 H 0.15 0.78 0.34 -0.55 8.37 9.10 1agqA1 LEU 64 HA 0.08 0.11 0.60 -0.75 4.35 4.38 1agqA1 LEU 64 HB2 0.16 0.05 -0.00 -0.04 1.64 1.80 1agqA1 LEU 64 HB3 0.08 0.01 -0.40 -0.04 1.64 1.29 1agqA1 LEU 64 HG 0.18 -0.04 -0.61 -0.04 1.64 1.13 1agqA1 LEU 64 HD13 0.28 0.03 -0.23 -0.04 0.93 0.97 1agqA1 LEU 64 HD23 0.03 0.01 -0.38 -0.04 0.89 0.51 1agqA1 ILE 65 H 0.08 0.20 0.13 -0.55 8.25 8.12 1agqA1 ILE 65 HA 0.13 0.18 0.96 -0.75 4.18 4.70 1agqA1 ILE 65 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 1agqA1 ILE 65 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.37 1agqA1 ILE 65 HG13 -0.07 -0.06 -0.16 -0.04 1.21 0.88 1agqA1 ILE 65 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.66 1agqA1 ILE 65 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.75 1agqA1 PHE 66 H 0.27 0.72 0.29 -0.55 8.34 9.07 1agqA1 PHE 66 HA 0.05 0.09 0.78 -0.75 4.62 4.78 1agqA1 PHE 66 HB2 0.09 -0.03 -0.02 -0.04 3.15 3.14 1agqA1 PHE 66 HB3 0.11 0.02 0.12 -0.04 3.06 3.26 1agqA1 PHE 66 HD2 0.13 -0.05 -0.05 -0.04 7.28 7.27 1agqA1 PHE 66 HE2 0.06 0.17 0.04 -0.04 7.38 7.61 1agqA1 PHE 66 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.33 1agqA1 ARG 67 H -0.42 0.13 0.22 -0.55 8.46 7.84 1agqA1 ARG 67 HA -0.32 0.39 1.17 -0.75 4.34 4.83 1agqA1 ARG 67 HB2 -0.22 0.16 0.13 -0.04 1.90 1.93 1agqA1 ARG 67 HB3 -0.23 0.00 -0.06 -0.04 1.80 1.47 1agqA1 ARG 67 HG2 -0.13 -0.04 -0.20 -0.04 1.67 1.27 1agqA1 ARG 67 HG3 -0.09 -0.10 -0.41 -0.04 1.67 1.03 1agqA1 ARG 67 HD2 -0.09 0.08 -0.01 -0.04 3.22 3.16 1agqA1 ARG 67 HD3 -0.11 0.02 -0.09 -0.04 3.22 3.00 1agqA1 TYR 68 H -0.61 0.61 0.37 -0.55 8.29 8.10 1agqA1 TYR 68 HA -0.28 0.11 0.92 -0.75 4.56 4.56 1agqA1 TYR 68 HB2 -0.04 0.04 0.11 -0.04 3.06 3.13 1agqA1 TYR 68 HB3 -0.34 0.02 -0.13 -0.04 2.98 2.49 1agqA1 TYR 68 HD2 -0.02 0.06 -0.30 -0.04 7.15 6.85 1agqA1 TYR 68 HE2 0.05 -0.01 -0.18 -0.04 6.85 6.67 1agqA1 CYS 69 H 0.10 0.19 0.16 -0.55 8.50 8.40 1agqA1 CYS 69 HA -0.07 0.35 0.88 -0.75 4.58 4.99 1agqA1 CYS 69 HB2 0.01 0.05 -0.10 -0.04 2.97 2.89 1agqA1 CYS 69 HB3 -0.02 0.01 -0.33 -0.04 2.97 2.58 1agqA1 SER 70 H -0.00 0.66 0.33 -0.55 8.46 8.90 1agqA1 SER 70 HA 0.07 0.12 0.61 -0.75 4.49 4.54 1agqA1 SER 70 HB2 0.11 -0.05 0.09 -0.04 3.95 4.05 1agqA1 SER 70 HB3 0.26 0.06 -0.25 -0.04 3.93 3.95 1agqA1 GLY 71 H 0.03 0.12 0.15 -0.55 8.43 8.19 1agqA1 GLY 71 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 1agqA1 GLY 71 HA3 0.01 0.62 0.99 -0.51 4.01 5.11 1agqA1 SER 72 H 0.01 0.13 0.01 -0.55 8.46 8.05 1agqA1 SER 72 HA 0.01 0.14 0.49 -0.75 4.49 4.38 1agqA1 SER 72 HB2 0.01 0.06 0.08 -0.04 3.95 4.05 1agqA1 SER 72 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1agqA1 CYS 73 H 0.01 0.22 0.02 -0.55 8.50 8.20 1agqA1 CYS 73 HA 0.00 0.16 0.72 -0.75 4.58 4.71 1agqA1 CYS 73 HB2 0.01 0.16 -0.09 -0.04 2.97 3.01 1agqA1 CYS 73 HB3 0.01 -0.00 0.01 -0.04 2.97 2.94 1agqA1 GLU 74 H 0.00 0.08 -0.18 -0.55 8.60 7.96 1agqA1 GLU 74 HA 0.00 0.13 0.40 -0.75 4.29 4.07 1agqA1 GLU 74 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 1agqA1 GLU 74 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 1agqA1 GLU 74 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 1agqA1 GLU 74 HG3 0.00 -0.15 0.01 -0.04 2.34 2.17 1agqA1 ALA 75 H 0.00 0.03 -0.29 -0.55 8.40 7.59 1agqA1 ALA 75 HA -0.00 0.12 0.73 -0.75 4.34 4.44 1agqA1 ALA 75 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 1agqA1 ALA 76 H -0.00 0.13 0.13 -0.55 8.40 8.12 1agqA1 ALA 76 HA 0.01 0.04 0.48 -0.75 4.34 4.12 1agqA1 ALA 76 HB3 -0.00 0.01 0.01 -0.04 1.41 1.40 1agqA1 GLU 77 H 0.03 0.11 0.21 -0.55 8.60 8.40 1agqA1 GLU 77 HA 0.01 0.24 0.88 -0.75 4.29 4.67 1agqA1 GLU 77 HB2 0.02 -0.01 0.07 -0.04 2.09 2.14 1agqA1 GLU 77 HB3 0.01 0.00 0.17 -0.04 1.99 2.14 1agqA1 GLU 77 HG2 0.01 0.03 -0.25 -0.04 2.34 2.08 1agqA1 GLU 77 HG3 0.01 0.08 -0.00 -0.04 2.34 2.38 1agqA1 THR 78 H 0.04 0.11 0.07 -0.55 8.28 7.95 1agqA1 THR 78 HA 0.04 0.29 0.76 -0.75 4.39 4.72 1agqA1 THR 78 HB 0.08 -0.09 0.16 -0.04 4.32 4.42 1agqA1 THR 78 HG23 0.04 0.05 -0.11 -0.04 1.22 1.15 1agqA1 MET 79 H 0.05 0.26 0.16 -0.55 8.47 8.39 1agqA1 MET 79 HA 0.03 0.12 0.43 -0.75 4.52 4.34 1agqA1 MET 79 HB2 0.05 -0.01 0.18 -0.04 2.15 2.33 1agqA1 MET 79 HB3 0.05 0.07 -0.04 -0.04 2.03 2.07 1agqA1 MET 79 HG2 0.02 0.01 0.05 -0.04 2.63 2.67 1agqA1 MET 79 HG3 0.02 0.05 0.05 -0.04 2.56 2.64 1agqA1 MET 79 HE3 0.01 -0.01 0.03 -0.04 2.10 2.09 1agqA1 TYR 80 H 0.17 0.08 -0.13 -0.55 8.29 7.86 1agqA1 TYR 80 HA 0.00 0.12 0.36 -0.75 4.56 4.29 1agqA1 TYR 80 HB2 0.00 0.04 0.08 -0.04 3.06 3.14 1agqA1 TYR 80 HB3 0.00 -0.07 0.06 -0.04 2.98 2.94 1agqA1 TYR 80 HD2 0.00 -0.05 -0.06 -0.04 7.15 7.00 1agqA1 TYR 80 HE2 0.00 0.08 -0.04 -0.04 6.85 6.86 1agqA1 ASP 81 H 0.11 0.05 -0.28 -0.55 8.40 7.74 1agqA1 ASP 81 HA -0.17 0.17 0.43 -0.75 4.63 4.30 1agqA1 ASP 81 HB2 0.03 -0.12 0.17 -0.04 2.71 2.75 1agqA1 ASP 81 HB3 -0.00 0.08 0.05 -0.04 2.70 2.79 1agqA1 LYS 82 H -0.01 0.33 -0.19 -0.55 8.42 8.00 1agqA1 LYS 82 HA -0.02 0.04 0.48 -0.75 4.32 4.06 1agqA1 LYS 82 HB2 -0.01 0.10 0.17 -0.04 1.87 2.09 1agqA1 LYS 82 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1agqA1 LYS 82 HG2 0.00 -0.00 0.07 -0.04 1.46 1.49 1agqA1 LYS 82 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.33 1agqA1 LYS 82 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1agqA1 LYS 82 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1agqA1 LYS 82 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1agqA1 LYS 82 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1agqA1 ILE 83 H -0.05 0.57 -0.09 -0.55 8.25 8.13 1agqA1 ILE 83 HA -0.04 0.02 0.34 -0.75 4.18 3.74 1agqA1 ILE 83 HB -0.08 0.00 0.06 -0.04 1.89 1.82 1agqA1 ILE 83 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 1agqA1 ILE 83 HG13 -0.01 0.00 0.10 -0.04 1.21 1.25 1agqA1 ILE 83 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.79 1agqA1 ILE 83 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 1agqA1 LEU 84 H -0.19 0.30 -0.36 -0.55 8.37 7.57 1agqA1 LEU 84 HA -0.15 0.05 0.41 -0.75 4.35 3.91 1agqA1 LEU 84 HB2 -0.25 -0.01 0.19 -0.04 1.64 1.53 1agqA1 LEU 84 HB3 -0.15 0.04 -0.06 -0.04 1.64 1.43 1agqA1 LEU 84 HG -0.86 0.01 -0.01 -0.04 1.64 0.74 1agqA1 LEU 84 HD13 -0.20 0.00 -0.08 -0.04 0.93 0.61 1agqA1 LEU 84 HD23 -0.17 0.00 -0.04 -0.04 0.89 0.64 1agqA1 LYS 85 H -0.08 0.47 -0.13 -0.55 8.42 8.12 1agqA1 LYS 85 HA -0.04 0.04 0.42 -0.75 4.32 3.99 1agqA1 LYS 85 HB2 -0.04 0.06 0.20 -0.04 1.87 2.05 1agqA1 LYS 85 HB3 -0.03 0.07 0.27 -0.04 1.79 2.05 1agqA1 LYS 85 HG2 -0.02 -0.04 -0.12 -0.04 1.46 1.24 1agqA1 LYS 85 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.46 1agqA1 LYS 85 HD2 -0.02 0.00 0.07 -0.04 1.69 1.70 1agqA1 LYS 85 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 1agqA1 LYS 85 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1agqA1 LYS 85 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1agqA1 ASN 86 H -0.04 0.56 0.03 -0.55 8.53 8.53 1agqA1 ASN 86 HA -0.02 -0.02 0.34 -0.75 4.76 4.30 1agqA1 ASN 86 HB2 -0.03 0.07 0.10 -0.04 2.88 2.98 1agqA1 ASN 86 HB3 -0.02 -0.02 -0.02 -0.04 2.79 2.69 1agqA1 ASN 86 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.87 1agqA1 ASN 86 HD22 -0.02 -0.03 -0.07 -0.04 7.74 7.58 1agqA1 LEU 87 H -0.04 0.52 -0.41 -0.55 8.37 7.89 1agqA1 LEU 87 HA -0.02 -0.02 0.40 -0.75 4.35 3.95 1agqA1 LEU 87 HB2 -0.05 0.17 0.11 -0.04 1.64 1.83 1agqA1 LEU 87 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.59 1agqA1 LEU 87 HG -0.04 0.20 0.09 -0.04 1.64 1.86 1agqA1 LEU 87 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.79 1agqA1 LEU 87 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 1agqA1 SER 88 H -0.03 0.62 -0.37 -0.55 8.46 8.14 1agqA1 SER 88 HA -0.02 0.17 0.63 -0.75 4.49 4.52 1agqA1 SER 88 HB2 -0.02 0.04 0.28 -0.04 3.95 4.21 1agqA1 SER 88 HB3 -0.02 -0.09 0.10 -0.04 3.93 3.88 1agqA1 ARG 89 H -0.02 0.37 0.09 -0.55 8.46 8.35 1agqA1 ARG 89 HA -0.01 -0.00 0.32 -0.75 4.34 3.90 1agqA1 ARG 89 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.89 1agqA1 ARG 89 HB3 -0.01 0.06 0.07 -0.04 1.80 1.87 1agqA1 ARG 89 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 1agqA1 ARG 89 HG3 -0.01 0.04 0.08 -0.04 1.67 1.75 1agqA1 ARG 89 HD2 -0.01 0.03 0.09 -0.04 3.22 3.29 1agqA1 ARG 89 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 1agqA1 SER 90 H -0.01 0.01 -1.32 -0.55 8.46 6.59 1agqA1 SER 90 HA -0.01 0.04 0.69 -0.75 4.49 4.46 1agqA1 SER 90 HB2 -0.01 0.02 0.13 -0.04 3.95 4.04 1agqA1 SER 90 HB3 -0.01 -0.06 -0.07 -0.04 3.93 3.75 1agqA1 ARG 91 H -0.01 0.54 0.00 -0.55 8.46 8.44 1agqA1 ARG 91 HA -0.01 0.13 0.64 -0.75 4.34 4.35 1agqA1 ARG 91 HB2 -0.01 -0.06 0.11 -0.04 1.90 1.90 1agqA1 ARG 91 HB3 -0.01 -0.02 -0.07 -0.04 1.80 1.67 1agqA1 ARG 91 HG2 -0.01 0.00 0.07 -0.04 1.67 1.69 1agqA1 ARG 91 HG3 -0.01 0.20 0.23 -0.04 1.67 2.05 1agqA1 ARG 91 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.21 1agqA1 ARG 91 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 1agqA1 VAL 98 HA -0.00 -0.01 0.23 -0.75 4.13 3.59 1agqA1 VAL 98 HB 0.01 -0.13 0.18 -0.04 2.12 2.15 1agqA1 VAL 98 HG13 0.01 -0.03 0.00 -0.04 0.97 0.92 1agqA1 VAL 98 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1agqA1 GLY 99 H 0.03 0.09 0.08 -0.55 8.43 8.08 1agqA1 GLY 99 HA2 0.06 0.00 0.30 -0.51 4.01 3.85 1agqA1 GLY 99 HA3 0.07 0.04 0.34 -0.51 4.01 3.94 1agqA1 GLN 100 H 0.02 -0.02 -0.33 -0.55 8.47 7.59 1agqA1 GLN 100 HA 0.02 0.02 0.32 -0.75 4.36 3.96 1agqA1 GLN 100 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 1agqA1 GLN 100 HB3 0.00 0.00 0.01 -0.04 2.02 2.00 1agqA1 GLN 100 HG2 0.02 -0.10 -0.02 -0.04 2.40 2.25 1agqA1 GLN 100 HG3 0.02 0.14 -0.29 -0.04 2.39 2.22 1agqA1 GLN 100 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1agqA1 GLN 100 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1agqA1 ALA 101 H 0.03 0.03 0.14 -0.55 8.40 8.06 1agqA1 ALA 101 HA 0.05 0.18 0.43 -0.75 4.34 4.25 1agqA1 ALA 101 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 1agqA1 CYS 102 H 0.03 0.63 0.21 -0.55 8.50 8.83 1agqA1 CYS 102 HA 0.02 0.12 0.86 -0.75 4.58 4.83 1agqA1 CYS 102 HB2 0.03 0.00 -0.02 -0.04 2.97 2.94 1agqA1 CYS 102 HB3 0.03 0.04 -0.03 -0.04 2.97 2.96 1agqA1 CYS 103 H 0.02 0.18 0.07 -0.55 8.50 8.22 1agqA1 CYS 103 HA -0.00 0.13 0.43 -0.75 4.58 4.38 1agqA1 CYS 103 HB2 0.01 0.09 -0.17 -0.04 2.97 2.86 1agqA1 CYS 103 HB3 0.02 -0.03 0.03 -0.04 2.97 2.95 1agqA1 ARG 104 H -0.02 0.67 0.36 -0.55 8.46 8.93 1agqA1 ARG 104 HA 0.00 0.14 0.76 -0.75 4.34 4.49 1agqA1 ARG 104 HB2 -0.00 0.00 -0.05 -0.04 1.90 1.81 1agqA1 ARG 104 HB3 0.02 0.05 0.07 -0.04 1.80 1.90 1agqA1 ARG 104 HG2 0.02 -0.14 -1.07 -0.04 1.67 0.44 1agqA1 ARG 104 HG3 0.03 -0.03 -0.16 -0.04 1.67 1.47 1agqA1 ARG 104 HD2 0.04 0.10 0.04 -0.04 3.22 3.36 1agqA1 ARG 104 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.08 1agqA1 PRO 105 HA -0.23 0.17 0.69 -0.51 4.44 4.56 1agqA1 PRO 105 HB2 -0.92 0.02 -0.03 -0.04 2.28 1.31 1agqA1 PRO 105 HB3 -0.58 -0.00 0.12 -0.04 2.02 1.52 1agqA1 PRO 105 HG2 0.11 0.08 0.04 -0.04 2.03 2.22 1agqA1 PRO 105 HG3 -0.06 -0.01 0.08 -0.04 2.03 2.00 1agqA1 PRO 105 HD2 0.03 0.13 0.20 -0.04 3.68 4.00 1agqA1 PRO 105 HD3 0.02 0.14 0.24 -0.04 3.65 4.00 1agqA1 VAL 106 H -0.22 0.53 0.33 -0.55 8.24 8.33 1agqA1 VAL 106 HA -0.11 0.19 0.80 -0.75 4.13 4.26 1agqA1 VAL 106 HB -0.06 -0.03 0.02 -0.04 2.12 2.02 1agqA1 VAL 106 HG13 -0.05 0.03 -0.26 -0.04 0.97 0.64 1agqA1 VAL 106 HG23 -0.08 0.00 -0.38 -0.04 0.95 0.44 1agqA1 ALA 107 H -0.35 0.25 0.27 -0.55 8.40 8.02 1agqA1 ALA 107 HA -0.09 0.16 0.59 -0.75 4.34 4.25 1agqA1 ALA 107 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.29 1agqA1 PHE 108 H 0.11 0.23 0.17 -0.55 8.34 8.30 1agqA1 PHE 108 HA -0.04 0.15 1.11 -0.75 4.62 5.09 1agqA1 PHE 108 HB2 0.02 -0.01 0.09 -0.04 3.15 3.20 1agqA1 PHE 108 HB3 0.01 -0.01 0.13 -0.04 3.06 3.15 1agqA1 PHE 108 HD2 0.00 0.01 -0.24 -0.04 7.28 7.01 1agqA1 PHE 108 HE2 0.03 0.04 -0.16 -0.04 7.38 7.24 1agqA1 PHE 108 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 1agqA1 ASP 109 H 0.09 0.66 0.20 -0.55 8.40 8.80 1agqA1 ASP 109 HA 0.04 0.04 0.44 -0.75 4.63 4.39 1agqA1 ASP 109 HB2 -0.08 -0.06 0.06 -0.04 2.71 2.58 1agqA1 ASP 109 HB3 0.05 0.05 0.06 -0.04 2.70 2.82 1agqA1 ASP 110 H 0.07 0.07 0.15 -0.55 8.40 8.15 1agqA1 ASP 110 HA 0.09 0.04 0.43 -0.75 4.63 4.44 1agqA1 ASP 110 HB2 0.08 0.01 0.10 -0.04 2.71 2.86 1agqA1 ASP 110 HB3 0.07 0.02 0.14 -0.04 2.70 2.89 1agqA1 ASP 111 H 0.08 0.05 0.18 -0.55 8.40 8.17 1agqA1 ASP 111 HA 0.12 0.20 0.55 -0.75 4.63 4.75 1agqA1 ASP 111 HB2 0.05 -0.05 0.10 -0.04 2.71 2.77 1agqA1 ASP 111 HB3 0.04 -0.00 -0.08 -0.04 2.70 2.62 1agqA1 LEU 112 H -0.01 0.50 0.30 -0.55 8.37 8.61 1agqA1 LEU 112 HA 0.09 0.17 0.92 -0.75 4.35 4.78 1agqA1 LEU 112 HB2 0.13 0.09 -0.02 -0.04 1.64 1.79 1agqA1 LEU 112 HB3 -0.23 -0.08 0.16 -0.04 1.64 1.45 1agqA1 LEU 112 HG 0.16 -0.03 -0.42 -0.04 1.64 1.31 1agqA1 LEU 112 HD13 0.10 0.00 0.02 -0.04 0.93 1.02 1agqA1 LEU 112 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 1agqA1 SER 113 H 0.09 0.21 0.15 -0.55 8.46 8.36 1agqA1 SER 113 HA 0.03 0.37 1.09 -0.75 4.49 5.23 1agqA1 SER 113 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 1agqA1 SER 113 HB3 0.07 -0.01 -0.03 -0.04 3.93 3.92 1agqA1 PHE 114 H -0.18 0.63 0.39 -0.55 8.34 8.62 1agqA1 PHE 114 HA 0.04 0.15 0.75 -0.75 4.62 4.79 1agqA1 PHE 114 HB2 -0.01 -0.06 0.06 -0.04 3.15 3.10 1agqA1 PHE 114 HB3 0.00 0.07 -0.24 -0.04 3.06 2.85 1agqA1 PHE 114 HD2 -0.04 0.08 -0.37 -0.04 7.28 6.91 1agqA1 PHE 114 HE2 -0.15 -0.01 -0.23 -0.04 7.38 6.95 1agqA1 PHE 114 HZ -0.83 0.02 -0.17 -0.04 7.32 6.31 1agqA1 LEU 115 H 0.08 0.16 0.17 -0.55 8.37 8.23 1agqA1 LEU 115 HA -0.57 0.14 0.81 -0.75 4.35 3.97 1agqA1 LEU 115 HB2 -0.30 -0.04 0.07 -0.04 1.64 1.33 1agqA1 LEU 115 HB3 -0.15 -0.02 0.14 -0.04 1.64 1.56 1agqA1 LEU 115 HG -0.80 -0.01 -0.04 -0.04 1.64 0.74 1agqA1 LEU 115 HD13 -0.15 0.05 -0.04 -0.04 0.93 0.75 1agqA1 LEU 115 HD23 -0.84 0.03 -0.24 -0.04 0.89 -0.20 1agqA1 ASP 116 H -0.25 0.62 0.24 -0.55 8.40 8.47 1agqA1 ASP 116 HA 0.15 0.13 0.50 -0.75 4.63 4.65 1agqA1 ASP 116 HB2 0.01 0.43 0.22 -0.04 2.71 3.32 1agqA1 ASP 116 HB3 -0.01 -0.35 0.07 -0.04 2.70 2.37 1agqA1 ASP 117 H 0.06 0.35 0.34 -0.55 8.40 8.61 1agqA1 ASP 117 HA -0.00 0.16 0.68 -0.75 4.63 4.71 1agqA1 ASP 117 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 1agqA1 ASP 117 HB3 0.02 0.02 0.10 -0.04 2.70 2.80 1agqA1 SER 118 H 0.02 -0.00 -0.08 -0.55 8.46 7.85 1agqA1 SER 118 HA 0.00 0.25 0.75 -0.75 4.49 4.74 1agqA1 SER 118 HB2 0.05 -0.06 0.11 -0.04 3.95 4.01 1agqA1 SER 118 HB3 0.02 0.06 0.18 -0.04 3.93 4.15 1agqA1 LEU 119 H -0.06 0.19 -0.64 -0.55 8.37 7.31 1agqA1 LEU 119 HA -0.13 0.07 0.18 -0.75 4.35 3.72 1agqA1 LEU 119 HB2 -0.02 0.30 0.17 -0.04 1.64 2.04 1agqA1 LEU 119 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1agqA1 LEU 119 HG -0.02 -0.02 -0.44 -0.04 1.64 1.11 1agqA1 LEU 119 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 1agqA1 LEU 119 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 1agqA1 VAL 120 H -0.10 -0.07 -0.47 -0.55 8.24 7.06 1agqA1 VAL 120 HA -0.11 0.16 0.67 -0.75 4.13 4.09 1agqA1 VAL 120 HB -0.14 -0.12 0.02 -0.04 2.12 1.84 1agqA1 VAL 120 HG13 -0.38 0.07 -0.05 -0.04 0.97 0.57 1agqA1 VAL 120 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 1agqA1 TYR 121 H -0.03 0.16 0.20 -0.55 8.29 8.06 1agqA1 TYR 121 HA -0.36 0.18 0.94 -0.75 4.56 4.56 1agqA1 TYR 121 HB2 -0.21 -0.02 0.09 -0.04 3.06 2.88 1agqA1 TYR 121 HB3 -0.22 0.02 0.00 -0.04 2.98 2.74 1agqA1 TYR 121 HD2 -0.11 -0.00 -0.08 -0.04 7.15 6.91 1agqA1 TYR 121 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1agqA1 HIS 122 H -0.52 0.62 0.40 -0.55 8.41 8.36 1agqA1 HIS 122 HA -0.29 0.18 0.80 -0.75 4.63 4.57 1agqA1 HIS 122 HB2 -1.67 -0.05 -0.03 -0.04 3.26 1.47 1agqA1 HIS 122 HB3 -0.56 0.03 0.01 -0.04 3.20 2.64 1agqA1 HIS 122 HD2 -0.86 -0.02 -0.17 -0.04 6.97 5.87 1agqA1 HIS 122 HE1 -0.04 0.01 -0.08 -0.04 7.75 7.60 1agqA1 ILE 123 H -0.06 0.25 0.12 -0.55 8.25 8.02 1agqA1 ILE 123 HA -0.02 0.32 1.01 -0.75 4.18 4.74 1agqA1 ILE 123 HB -0.02 -0.00 0.06 -0.04 1.89 1.88 1agqA1 ILE 123 HG12 -0.05 0.06 -0.36 -0.04 1.49 1.10 1agqA1 ILE 123 HG13 -0.05 -0.00 -0.18 -0.04 1.21 0.93 1agqA1 ILE 123 HG23 0.01 0.00 -0.24 -0.04 0.93 0.66 1agqA1 ILE 123 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.72 1agqA1 LEU 124 H -0.00 0.72 0.29 -0.55 8.37 8.83 1agqA1 LEU 124 HA 0.01 0.14 0.73 -0.75 4.35 4.48 1agqA1 LEU 124 HB2 -0.62 -0.06 0.14 -0.04 1.64 1.07 1agqA1 LEU 124 HB3 -0.28 0.03 -0.01 -0.04 1.64 1.35 1agqA1 LEU 124 HG 0.26 0.02 -0.07 -0.04 1.64 1.81 1agqA1 LEU 124 HD13 -0.10 -0.00 -0.08 -0.04 0.93 0.70 1agqA1 LEU 124 HD23 0.22 0.02 -0.10 -0.04 0.89 0.98 1agqA1 ARG 125 H 0.03 0.32 0.14 -0.55 8.46 8.40 1agqA1 ARG 125 HA 0.11 0.13 0.86 -0.75 4.34 4.68 1agqA1 ARG 125 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 1agqA1 ARG 125 HB3 0.00 0.03 -0.03 -0.04 1.80 1.76 1agqA1 ARG 125 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.57 1agqA1 ARG 125 HG3 0.02 0.00 -0.40 -0.04 1.67 1.24 1agqA1 ARG 125 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1agqA1 ARG 125 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.11 1agqA1 LYS 126 H 0.07 0.23 0.07 -0.55 8.42 8.24 1agqA1 LYS 126 HA -0.45 0.02 0.31 -0.75 4.32 3.45 1agqA1 LYS 126 HB2 -0.30 0.21 -0.17 -0.04 1.87 1.57 1agqA1 LYS 126 HB3 -1.09 0.02 0.17 -0.04 1.79 0.85 1agqA1 LYS 126 HG2 -0.42 -0.00 0.01 -0.04 1.46 1.00 1agqA1 LYS 126 HG3 -0.17 -0.06 -0.16 -0.04 1.46 1.03 1agqA1 LYS 126 HD2 -0.18 0.02 -0.06 -0.04 1.69 1.43 1agqA1 LYS 126 HD3 -0.45 0.03 -0.03 -0.04 1.68 1.19 1agqA1 LYS 126 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 1agqA1 LYS 126 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1agqA1 HIS 127 H 0.36 0.05 -0.24 -0.55 8.41 8.03 1agqA1 HIS 127 HA 0.10 0.27 0.78 -0.75 4.63 5.03 1agqA1 HIS 127 HB2 0.14 0.02 0.01 -0.04 3.26 3.39 1agqA1 HIS 127 HB3 0.09 -0.03 -0.16 -0.04 3.20 3.06 1agqA1 HIS 127 HD2 0.17 -0.01 -0.18 -0.04 6.97 6.90 1agqA1 HIS 127 HE1 0.10 0.37 -0.09 -0.04 7.75 8.09 1agqA1 SER 128 H -0.13 0.05 0.02 -0.55 8.46 7.86 1agqA1 SER 128 HA -0.02 0.26 0.87 -0.75 4.49 4.84 1agqA1 SER 128 HB2 -0.15 0.05 -0.12 -0.04 3.95 3.69 1agqA1 SER 128 HB3 -0.40 -0.06 0.05 -0.04 3.93 3.49 1agqA1 ALA 129 H -0.20 0.66 0.26 -0.55 8.40 8.57 1agqA1 ALA 129 HA -0.22 0.11 0.69 -0.75 4.34 4.16 1agqA1 ALA 129 HB3 -0.19 0.00 -0.13 -0.04 1.41 1.06 1agqA1 LYS 130 H -0.20 0.64 0.24 -0.55 8.42 8.55 1agqA1 LYS 130 HA -0.08 0.17 0.75 -0.75 4.32 4.42 1agqA1 LYS 130 HB2 -0.02 -0.03 -0.66 -0.04 1.87 1.11 1agqA1 LYS 130 HB3 -0.07 -0.07 -0.33 -0.04 1.79 1.28 1agqA1 LYS 130 HG2 -0.04 0.01 -0.11 -0.04 1.46 1.28 1agqA1 LYS 130 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.31 1agqA1 LYS 130 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 1agqA1 LYS 130 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1agqA1 LYS 130 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.86 1agqA1 LYS 130 HE3 0.01 0.10 -0.10 -0.04 2.99 2.96 1agqA1 ARG 131 H -0.18 0.24 0.22 -0.55 8.46 8.20 1agqA1 ARG 131 HA -0.10 0.18 0.70 -0.75 4.34 4.37 1agqA1 ARG 131 HB2 -0.08 -0.03 -0.23 -0.04 1.90 1.52 1agqA1 ARG 131 HB3 -0.10 -0.07 -0.10 -0.04 1.80 1.50 1agqA1 ARG 131 HG2 -0.06 0.14 -0.00 -0.04 1.67 1.70 1agqA1 ARG 131 HG3 -0.06 0.04 0.08 -0.04 1.67 1.69 1agqA1 ARG 131 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.14 1agqA1 ARG 131 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.06 1agqA1 CYS 132 H -0.09 0.22 0.10 -0.55 8.50 8.18 1agqA1 CYS 132 HA -0.11 0.20 0.99 -0.75 4.58 4.91 1agqA1 CYS 132 HB2 -0.07 0.04 -0.21 -0.04 2.97 2.68 1agqA1 CYS 132 HB3 -0.06 0.03 -0.21 -0.04 2.97 2.68 1agqA1 GLY 133 H -0.05 0.58 0.26 -0.55 8.43 8.67 1agqA1 GLY 133 HA2 -0.03 0.12 0.45 -0.51 4.01 4.04 1agqA1 GLY 133 HA3 -0.04 0.04 0.25 -0.51 4.01 3.75 1agqA1 CYS 134 H -0.01 0.17 0.12 -0.55 8.50 8.23 1agqA1 CYS 134 HA 0.00 0.23 0.57 -0.75 4.58 4.62 1agqA1 CYS 134 HB2 0.00 -0.01 0.16 -0.04 2.97 3.08 1agqA1 CYS 134 HB3 0.01 0.00 -0.05 -0.04 2.97 2.89 1agqA1 ILE 135 H 0.01 0.70 0.23 -0.55 8.25 8.64 1agqA1 ILE 135 HA 0.01 0.21 0.73 -0.75 4.18 4.38 1agqA1 ILE 135 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 1agqA1 ILE 135 HG12 0.00 0.13 0.03 -0.04 1.49 1.61 1agqA1 ILE 135 HG13 0.02 -0.05 0.05 -0.04 1.21 1.19 1agqA1 ILE 135 HG23 -0.01 0.01 -0.42 -0.04 0.93 0.48 1agqA1 ILE 135 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78