============================================================================= 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 8 0.900 11.052 -27.414 -3.956 -99.200 -91.000 TYR 18 0.840 0.838 -11.446 -1.837 -99.200 -91.000 PHE 26 1.000 15.369 -17.086 0.747 -99.200 -91.000 TYR 28 0.840 19.833 -19.795 3.787 -99.200 -91.000 TYR 40 0.840 35.274 -0.513 10.922 -99.200 -91.000 PHE 64 1.000 19.857 -9.128 -3.784 -99.200 -91.000 PHE 70 1.000 3.570 -14.995 -5.528 -99.200 -91.000 TYR 77 0.840 1.648 -14.065 -13.352 -99.200 -91.000 HIS 78 0.900 0.095 -11.405 -6.167 -99.200 -91.000 HIS 83 0.900 13.095 -13.817 -5.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agqC1 GLY 41 HA2 -0.01 -0.07 0.23 -0.51 4.01 3.65 1agqC1 GLY 41 HA3 -0.01 0.00 0.20 -0.51 4.01 3.69 1agqC1 CYS 42 H -0.01 0.13 0.03 -0.55 8.50 8.09 1agqC1 CYS 42 HA -0.02 0.11 0.33 -0.75 4.58 4.25 1agqC1 CYS 42 HB2 -0.01 0.04 -0.20 -0.04 2.97 2.75 1agqC1 CYS 42 HB3 -0.02 -0.03 0.04 -0.04 2.97 2.92 1agqC1 VAL 43 H -0.05 0.68 0.40 -0.55 8.24 8.72 1agqC1 VAL 43 HA -0.07 0.14 0.89 -0.75 4.13 4.34 1agqC1 VAL 43 HB -0.08 -0.00 0.07 -0.04 2.12 2.07 1agqC1 VAL 43 HG13 -0.04 -0.00 -0.30 -0.04 0.97 0.59 1agqC1 VAL 43 HG23 -0.06 0.04 -0.07 -0.04 0.95 0.81 1agqC1 LEU 44 H -0.11 0.14 0.13 -0.55 8.37 7.99 1agqC1 LEU 44 HA -0.22 0.24 0.68 -0.75 4.35 4.30 1agqC1 LEU 44 HB2 -0.13 -0.08 -0.11 -0.04 1.64 1.28 1agqC1 LEU 44 HB3 -0.12 -0.00 0.02 -0.04 1.64 1.49 1agqC1 LEU 44 HG -0.19 0.01 -0.30 -0.04 1.64 1.11 1agqC1 LEU 44 HD13 -0.19 0.03 -0.49 -0.04 0.93 0.24 1agqC1 LEU 44 HD23 -0.12 0.03 -0.23 -0.04 0.89 0.54 1agqC1 THR 45 H -0.49 0.60 0.32 -0.55 8.28 8.16 1agqC1 THR 45 HA -0.21 0.16 0.89 -0.75 4.39 4.48 1agqC1 THR 45 HB -1.19 -0.03 0.09 -0.04 4.32 3.14 1agqC1 THR 45 HG23 -0.08 -0.00 -0.15 -0.04 1.22 0.95 1agqC1 ALA 46 H -0.11 0.19 0.12 -0.55 8.40 8.06 1agqC1 ALA 46 HA -0.08 0.24 0.96 -0.75 4.34 4.70 1agqC1 ALA 46 HB3 -0.05 -0.00 -0.01 -0.04 1.41 1.30 1agqC1 ILE 47 H 0.10 0.71 0.33 -0.55 8.25 8.84 1agqC1 ILE 47 HA 0.10 0.17 0.93 -0.75 4.18 4.63 1agqC1 ILE 47 HB 0.16 0.02 0.01 -0.04 1.89 2.05 1agqC1 ILE 47 HG12 0.39 0.09 -0.01 -0.04 1.49 1.93 1agqC1 ILE 47 HG13 0.31 -0.09 -0.08 -0.04 1.21 1.31 1agqC1 ILE 47 HG23 0.17 -0.01 -0.19 -0.04 0.93 0.86 1agqC1 ILE 47 HD13 0.26 0.00 -0.10 -0.04 0.88 1.00 1agqC1 HIS 48 H 0.19 0.18 0.17 -0.55 8.41 8.42 1agqC1 HIS 48 HA 0.06 0.18 0.84 -0.75 4.63 4.96 1agqC1 HIS 48 HB2 0.04 -0.01 0.09 -0.04 3.26 3.34 1agqC1 HIS 48 HB3 0.03 -0.00 0.19 -0.04 3.20 3.38 1agqC1 HIS 48 HD2 0.03 0.13 -0.00 -0.04 6.97 7.08 1agqC1 HIS 48 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.69 1agqC1 LEU 49 H 0.23 0.64 0.40 -0.55 8.37 9.09 1agqC1 LEU 49 HA 0.06 0.20 0.98 -0.75 4.35 4.83 1agqC1 LEU 49 HB2 0.06 -0.01 -0.10 -0.04 1.64 1.55 1agqC1 LEU 49 HB3 -0.00 0.03 0.01 -0.04 1.64 1.64 1agqC1 LEU 49 HG 0.16 -0.02 -0.35 -0.04 1.64 1.38 1agqC1 LEU 49 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.67 1agqC1 LEU 49 HD23 0.04 0.05 -0.08 -0.04 0.89 0.85 1agqC1 ASN 50 H -0.01 0.15 0.17 -0.55 8.53 8.30 1agqC1 ASN 50 HA -0.00 0.20 0.76 -0.75 4.76 4.97 1agqC1 ASN 50 HB2 -0.03 -0.08 0.11 -0.04 2.88 2.84 1agqC1 ASN 50 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.72 1agqC1 ASN 50 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 1agqC1 ASN 50 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 1agqC1 VAL 51 H -0.09 0.87 0.23 -0.55 8.24 8.69 1agqC1 VAL 51 HA -0.20 0.07 0.25 -0.75 4.13 3.49 1agqC1 VAL 51 HB -0.30 0.05 -0.03 -0.04 2.12 1.79 1agqC1 VAL 51 HG13 -0.85 0.00 -0.20 -0.04 0.97 -0.12 1agqC1 VAL 51 HG23 -0.48 0.00 -0.27 -0.04 0.95 0.16 1agqC1 THR 52 H -0.07 0.16 -0.29 -0.55 8.28 7.53 1agqC1 THR 52 HA -0.04 0.07 0.30 -0.75 4.39 3.97 1agqC1 THR 52 HB -0.02 0.01 0.07 -0.04 4.32 4.34 1agqC1 THR 52 HG23 0.00 0.08 0.13 -0.04 1.22 1.39 1agqC1 ASP 53 H -0.06 0.46 -0.48 -0.55 8.40 7.77 1agqC1 ASP 53 HA -0.05 0.08 0.48 -0.75 4.63 4.39 1agqC1 ASP 53 HB2 -0.06 0.15 0.06 -0.04 2.71 2.82 1agqC1 ASP 53 HB3 -0.06 0.03 0.05 -0.04 2.70 2.68 1agqC1 LEU 54 H -0.09 0.42 -0.32 -0.55 8.37 7.83 1agqC1 LEU 54 HA -0.14 0.09 0.36 -0.75 4.35 3.91 1agqC1 LEU 54 HB2 -0.09 0.03 0.07 -0.04 1.64 1.61 1agqC1 LEU 54 HB3 -0.09 -0.01 0.01 -0.04 1.64 1.50 1agqC1 LEU 54 HG -0.14 0.05 0.05 -0.04 1.64 1.56 1agqC1 LEU 54 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.69 1agqC1 LEU 54 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.49 1agqC1 GLY 55 H -0.05 0.19 -0.36 -0.55 8.43 7.67 1agqC1 GLY 55 HA2 -0.04 0.01 0.25 -0.51 4.01 3.73 1agqC1 GLY 55 HA3 -0.04 0.15 0.37 -0.51 4.01 3.98 1agqC1 LEU 56 H 0.01 0.08 -0.11 -0.55 8.37 7.80 1agqC1 LEU 56 HA 0.01 0.26 0.66 -0.75 4.35 4.52 1agqC1 LEU 56 HB2 0.15 -0.03 -0.01 -0.04 1.64 1.71 1agqC1 LEU 56 HB3 0.42 -0.04 0.05 -0.04 1.64 2.03 1agqC1 LEU 56 HG 0.15 -0.00 -0.01 -0.04 1.64 1.74 1agqC1 LEU 56 HD13 0.02 0.06 -0.20 -0.04 0.93 0.76 1agqC1 LEU 56 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.80 1agqC1 GLY 57 H -0.04 0.05 -0.29 -0.55 8.43 7.60 1agqC1 GLY 57 HA2 -0.09 0.03 0.22 -0.51 4.01 3.66 1agqC1 GLY 57 HA3 -0.23 0.16 0.43 -0.51 4.01 3.86 1agqC1 TYR 58 H 0.07 0.04 -0.50 -0.55 8.29 7.35 1agqC1 TYR 58 HA 0.01 0.08 0.51 -0.75 4.56 4.41 1agqC1 TYR 58 HB2 0.09 -0.05 -0.09 -0.04 3.06 2.97 1agqC1 TYR 58 HB3 0.14 0.01 -0.14 -0.04 2.98 2.95 1agqC1 TYR 58 HD2 -0.11 -0.09 -0.12 -0.04 7.15 6.79 1agqC1 TYR 58 HE2 -0.17 0.00 -0.04 -0.04 6.85 6.61 1agqC1 GLU 59 H 0.12 0.14 0.19 -0.55 8.60 8.51 1agqC1 GLU 59 HA 0.06 0.11 0.64 -0.75 4.29 4.34 1agqC1 GLU 59 HB2 0.07 -0.06 0.20 -0.04 2.09 2.26 1agqC1 GLU 59 HB3 0.05 0.03 0.07 -0.04 1.99 2.09 1agqC1 GLU 59 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 1agqC1 GLU 59 HG3 0.02 0.09 0.03 -0.04 2.34 2.44 1agqC1 THR 60 H 0.06 0.37 0.25 -0.55 8.28 8.41 1agqC1 THR 60 HA 0.10 0.09 0.45 -0.75 4.39 4.28 1agqC1 THR 60 HB 0.24 0.11 -0.13 -0.04 4.32 4.50 1agqC1 THR 60 HG23 -0.00 0.04 -0.27 -0.04 1.22 0.94 1agqC1 LYS 61 H 0.07 0.20 0.18 -0.55 8.42 8.31 1agqC1 LYS 61 HA 0.02 0.19 0.86 -0.75 4.32 4.64 1agqC1 LYS 61 HB2 0.05 0.01 0.09 -0.04 1.87 1.97 1agqC1 LYS 61 HB3 0.03 0.02 0.13 -0.04 1.79 1.93 1agqC1 LYS 61 HG2 0.03 -0.05 -0.14 -0.04 1.46 1.26 1agqC1 LYS 61 HG3 0.03 0.03 -0.00 -0.04 1.46 1.47 1agqC1 LYS 61 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1agqC1 LYS 61 HD3 0.02 0.04 0.09 -0.04 1.68 1.79 1agqC1 LYS 61 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1agqC1 LYS 61 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1agqC1 GLU 62 H 0.05 0.01 0.03 -0.55 8.60 8.15 1agqC1 GLU 62 HA 0.04 0.09 0.47 -0.75 4.29 4.14 1agqC1 GLU 62 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 1agqC1 GLU 62 HB3 0.04 0.13 0.16 -0.04 1.99 2.28 1agqC1 GLU 62 HG2 0.10 -0.06 0.13 -0.04 2.34 2.47 1agqC1 GLU 62 HG3 0.22 0.28 0.20 -0.04 2.34 3.00 1agqC1 GLU 63 H 0.04 0.17 0.25 -0.55 8.60 8.51 1agqC1 GLU 63 HA 0.02 0.02 1.02 -0.75 4.29 4.59 1agqC1 GLU 63 HB2 0.14 -0.05 0.04 -0.04 2.09 2.19 1agqC1 GLU 63 HB3 0.25 0.10 0.18 -0.04 1.99 2.48 1agqC1 GLU 63 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.24 1agqC1 GLU 63 HG3 0.06 0.05 -0.16 -0.04 2.34 2.24 1agqC1 LEU 64 H 0.11 0.67 0.36 -0.55 8.37 8.97 1agqC1 LEU 64 HA 0.03 0.09 0.52 -0.75 4.35 4.23 1agqC1 LEU 64 HB2 0.10 0.03 0.03 -0.04 1.64 1.76 1agqC1 LEU 64 HB3 -0.00 0.05 -0.37 -0.04 1.64 1.28 1agqC1 LEU 64 HG 0.14 -0.05 -0.56 -0.04 1.64 1.13 1agqC1 LEU 64 HD13 0.23 0.04 -0.23 -0.04 0.93 0.93 1agqC1 LEU 64 HD23 -0.03 0.00 -0.39 -0.04 0.89 0.43 1agqC1 ILE 65 H 0.05 0.21 0.13 -0.55 8.25 8.09 1agqC1 ILE 65 HA 0.03 0.24 0.88 -0.75 4.18 4.58 1agqC1 ILE 65 HB 0.00 -0.02 0.14 -0.04 1.89 1.98 1agqC1 ILE 65 HG12 -0.11 -0.06 -0.07 -0.04 1.49 1.22 1agqC1 ILE 65 HG13 -0.09 0.02 -0.04 -0.04 1.21 1.06 1agqC1 ILE 65 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.69 1agqC1 ILE 65 HD13 -0.29 0.03 -0.13 -0.04 0.88 0.44 1agqC1 PHE 66 H 0.23 0.70 0.28 -0.55 8.34 9.00 1agqC1 PHE 66 HA 0.04 0.12 0.84 -0.75 4.62 4.86 1agqC1 PHE 66 HB2 0.07 -0.02 -0.09 -0.04 3.15 3.07 1agqC1 PHE 66 HB3 0.09 -0.00 0.08 -0.04 3.06 3.18 1agqC1 PHE 66 HD2 0.10 -0.03 -0.05 -0.04 7.28 7.25 1agqC1 PHE 66 HE2 -0.00 0.16 0.03 -0.04 7.38 7.53 1agqC1 PHE 66 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.31 1agqC1 ARG 67 H -0.44 0.15 0.22 -0.55 8.46 7.84 1agqC1 ARG 67 HA -0.26 0.43 1.12 -0.75 4.34 4.87 1agqC1 ARG 67 HB2 -0.22 0.14 0.14 -0.04 1.90 1.91 1agqC1 ARG 67 HB3 -0.21 -0.00 -0.06 -0.04 1.80 1.48 1agqC1 ARG 67 HG2 -0.10 0.00 -0.27 -0.04 1.67 1.25 1agqC1 ARG 67 HG3 -0.10 -0.01 -0.21 -0.04 1.67 1.31 1agqC1 ARG 67 HD2 -0.11 -0.01 -0.15 -0.04 3.22 2.91 1agqC1 ARG 67 HD3 -0.07 -0.05 -0.10 -0.04 3.22 2.95 1agqC1 TYR 68 H -0.53 0.57 0.35 -0.55 8.29 8.13 1agqC1 TYR 68 HA -0.30 0.10 0.93 -0.75 4.56 4.54 1agqC1 TYR 68 HB2 -0.03 0.06 0.08 -0.04 3.06 3.13 1agqC1 TYR 68 HB3 -0.35 0.02 -0.10 -0.04 2.98 2.51 1agqC1 TYR 68 HD2 -0.03 0.06 -0.26 -0.04 7.15 6.87 1agqC1 TYR 68 HE2 0.05 -0.01 -0.13 -0.04 6.85 6.71 1agqC1 CYS 69 H 0.04 0.17 0.13 -0.55 8.50 8.29 1agqC1 CYS 69 HA -0.11 0.29 0.76 -0.75 4.58 4.76 1agqC1 CYS 69 HB2 -0.02 0.03 -0.05 -0.04 2.97 2.89 1agqC1 CYS 69 HB3 -0.04 -0.01 -0.36 -0.04 2.97 2.52 1agqC1 SER 70 H -0.05 0.65 0.31 -0.55 8.46 8.83 1agqC1 SER 70 HA 0.06 0.13 0.54 -0.75 4.49 4.47 1agqC1 SER 70 HB2 0.13 -0.06 0.12 -0.04 3.95 4.10 1agqC1 SER 70 HB3 0.30 0.06 -0.20 -0.04 3.93 4.05 1agqC1 GLY 71 H 0.04 0.16 0.15 -0.55 8.43 8.22 1agqC1 GLY 71 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 1agqC1 GLY 71 HA3 -0.00 0.49 0.75 -0.51 4.01 4.74 1agqC1 SER 72 H 0.00 0.17 0.03 -0.55 8.46 8.11 1agqC1 SER 72 HA 0.01 0.15 0.57 -0.75 4.49 4.46 1agqC1 SER 72 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 1agqC1 SER 72 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1agqC1 CYS 73 H 0.01 0.24 0.00 -0.55 8.50 8.20 1agqC1 CYS 73 HA 0.00 0.17 0.72 -0.75 4.58 4.72 1agqC1 CYS 73 HB2 0.01 0.26 -0.07 -0.04 2.97 3.13 1agqC1 CYS 73 HB3 0.01 -0.06 0.05 -0.04 2.97 2.93 1agqC1 GLU 74 H 0.00 0.18 -0.19 -0.55 8.60 8.04 1agqC1 GLU 74 HA 0.00 0.19 0.63 -0.75 4.29 4.35 1agqC1 GLU 74 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 1agqC1 GLU 74 HB3 -0.00 0.05 0.16 -0.04 1.99 2.15 1agqC1 GLU 74 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.22 1agqC1 GLU 74 HG3 0.00 0.06 0.01 -0.04 2.34 2.38 1agqC1 ALA 75 H 0.00 0.16 -0.73 -0.55 8.40 7.28 1agqC1 ALA 75 HA 0.00 0.18 0.83 -0.75 4.34 4.59 1agqC1 ALA 75 HB3 0.00 0.02 -0.02 -0.04 1.41 1.36 1agqC1 ALA 76 H 0.00 0.23 -0.02 -0.55 8.40 8.07 1agqC1 ALA 76 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 1agqC1 ALA 76 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1agqC1 GLU 77 H 0.02 0.24 0.28 -0.55 8.60 8.60 1agqC1 GLU 77 HA 0.01 0.11 0.41 -0.75 4.29 4.07 1agqC1 GLU 77 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 1agqC1 GLU 77 HB3 0.02 -0.08 0.14 -0.04 1.99 2.03 1agqC1 GLU 77 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.19 1agqC1 GLU 77 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1agqC1 THR 78 H 0.04 -0.00 0.03 -0.55 8.28 7.80 1agqC1 THR 78 HA 0.03 0.32 0.90 -0.75 4.39 4.88 1agqC1 THR 78 HB 0.07 -0.03 0.14 -0.04 4.32 4.45 1agqC1 THR 78 HG23 0.03 0.05 -0.01 -0.04 1.22 1.24 1agqC1 MET 79 H 0.05 0.24 0.16 -0.55 8.47 8.37 1agqC1 MET 79 HA 0.02 0.14 0.38 -0.75 4.52 4.30 1agqC1 MET 79 HB2 0.05 -0.02 0.17 -0.04 2.15 2.30 1agqC1 MET 79 HB3 0.04 0.06 -0.04 -0.04 2.03 2.05 1agqC1 MET 79 HG2 0.02 0.03 0.07 -0.04 2.63 2.71 1agqC1 MET 79 HG3 0.02 0.05 0.04 -0.04 2.56 2.63 1agqC1 MET 79 HE3 0.01 -0.01 0.00 -0.04 2.10 2.07 1agqC1 TYR 80 H 0.16 0.08 -0.18 -0.55 8.29 7.80 1agqC1 TYR 80 HA 0.00 0.12 0.37 -0.75 4.56 4.29 1agqC1 TYR 80 HB2 0.00 0.04 0.08 -0.04 3.06 3.14 1agqC1 TYR 80 HB3 0.00 -0.08 0.06 -0.04 2.98 2.93 1agqC1 TYR 80 HD2 0.00 -0.05 -0.08 -0.04 7.15 6.99 1agqC1 TYR 80 HE2 0.00 0.08 -0.04 -0.04 6.85 6.86 1agqC1 ASP 81 H 0.13 0.06 -0.24 -0.55 8.40 7.81 1agqC1 ASP 81 HA -0.10 0.12 0.42 -0.75 4.63 4.32 1agqC1 ASP 81 HB2 0.06 -0.07 0.12 -0.04 2.71 2.78 1agqC1 ASP 81 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1agqC1 LYS 82 H 0.00 0.40 -0.26 -0.55 8.42 8.00 1agqC1 LYS 82 HA -0.02 0.03 0.41 -0.75 4.32 3.98 1agqC1 LYS 82 HB2 -0.00 0.09 0.18 -0.04 1.87 2.09 1agqC1 LYS 82 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1agqC1 LYS 82 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1agqC1 LYS 82 HG3 0.01 0.16 -0.16 -0.04 1.46 1.43 1agqC1 LYS 82 HD2 0.01 0.07 -0.08 -0.04 1.69 1.64 1agqC1 LYS 82 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.52 1agqC1 LYS 82 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1agqC1 LYS 82 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1agqC1 ILE 83 H -0.05 0.63 -0.10 -0.55 8.25 8.18 1agqC1 ILE 83 HA -0.05 0.01 0.38 -0.75 4.18 3.77 1agqC1 ILE 83 HB -0.11 0.11 0.16 -0.04 1.89 2.02 1agqC1 ILE 83 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 1agqC1 ILE 83 HG13 -0.02 0.05 0.06 -0.04 1.21 1.26 1agqC1 ILE 83 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1agqC1 ILE 83 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.76 1agqC1 LEU 84 H -0.22 0.55 -0.11 -0.55 8.37 8.04 1agqC1 LEU 84 HA -0.15 0.03 0.28 -0.75 4.35 3.76 1agqC1 LEU 84 HB2 -0.22 -0.01 0.11 -0.04 1.64 1.49 1agqC1 LEU 84 HB3 -0.13 0.01 -0.16 -0.04 1.64 1.32 1agqC1 LEU 84 HG -0.79 0.03 -0.04 -0.04 1.64 0.80 1agqC1 LEU 84 HD13 -0.15 -0.03 -0.25 -0.04 0.93 0.46 1agqC1 LEU 84 HD23 -0.18 -0.00 -0.10 -0.04 0.89 0.57 1agqC1 LYS 85 H -0.07 0.51 -0.24 -0.55 8.42 8.07 1agqC1 LYS 85 HA -0.03 0.02 0.40 -0.75 4.32 3.96 1agqC1 LYS 85 HB2 -0.03 0.02 0.13 -0.04 1.87 1.96 1agqC1 LYS 85 HB3 -0.03 0.14 0.17 -0.04 1.79 2.04 1agqC1 LYS 85 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1agqC1 LYS 85 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.43 1agqC1 LYS 85 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1agqC1 LYS 85 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1agqC1 LYS 85 HE2 -0.01 0.01 0.03 -0.04 2.99 2.99 1agqC1 LYS 85 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1agqC1 ASN 86 H -0.04 0.52 -0.13 -0.55 8.53 8.33 1agqC1 ASN 86 HA -0.02 0.01 0.44 -0.75 4.76 4.44 1agqC1 ASN 86 HB2 -0.03 0.10 0.15 -0.04 2.88 3.06 1agqC1 ASN 86 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.70 1agqC1 ASN 86 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1agqC1 ASN 86 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.61 1agqC1 LEU 87 H -0.05 0.64 -0.15 -0.55 8.37 8.26 1agqC1 LEU 87 HA -0.02 0.01 0.42 -0.75 4.35 3.99 1agqC1 LEU 87 HB2 -0.06 0.15 0.02 -0.04 1.64 1.71 1agqC1 LEU 87 HB3 -0.03 -0.07 -0.12 -0.04 1.64 1.38 1agqC1 LEU 87 HG -0.05 0.15 -0.00 -0.04 1.64 1.70 1agqC1 LEU 87 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 1agqC1 LEU 87 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 1agqC1 SER 88 H -0.03 0.42 -0.33 -0.55 8.46 7.97 1agqC1 SER 88 HA -0.02 0.14 0.59 -0.75 4.49 4.45 1agqC1 SER 88 HB2 -0.03 0.08 0.10 -0.04 3.95 4.05 1agqC1 SER 88 HB3 -0.02 0.06 0.15 -0.04 3.93 4.08 1agqC1 ARG 89 H -0.02 0.51 0.02 -0.55 8.46 8.42 1agqC1 ARG 89 HA -0.01 0.06 0.51 -0.75 4.34 4.14 1agqC1 ARG 89 HB2 -0.01 0.06 0.17 -0.04 1.90 2.08 1agqC1 ARG 89 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 1agqC1 ARG 89 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.62 1agqC1 ARG 89 HG3 -0.01 0.25 0.09 -0.04 1.67 1.95 1agqC1 ARG 89 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 1agqC1 ARG 89 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1agqC1 SER 90 H -0.01 0.48 -0.15 -0.55 8.46 8.23 1agqC1 SER 90 HA -0.01 0.10 0.59 -0.75 4.49 4.42 1agqC1 SER 90 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 1agqC1 SER 90 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 1agqC1 ARG 91 H -0.01 0.23 -1.04 -0.55 8.46 7.08 1agqC1 ARG 91 HA -0.01 0.14 0.29 -0.75 4.34 4.01 1agqC1 ARG 91 HB2 -0.01 0.00 -0.12 -0.04 1.90 1.73 1agqC1 ARG 91 HB3 -0.01 0.14 -0.03 -0.04 1.80 1.87 1agqC1 ARG 91 HG2 -0.01 -0.02 0.24 -0.04 1.67 1.84 1agqC1 ARG 91 HG3 -0.00 -0.01 0.09 -0.04 1.67 1.70 1agqC1 ARG 91 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1agqC1 ARG 91 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 1agqC1 ARG 92 H -0.01 0.16 -0.41 -0.55 8.46 7.65 1agqC1 ARG 92 HA -0.01 0.07 0.47 -0.75 4.34 4.12 1agqC1 ARG 92 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 1agqC1 ARG 92 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.66 1agqC1 ARG 92 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.57 1agqC1 ARG 92 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 1agqC1 ARG 92 HD2 -0.01 -0.04 0.06 -0.04 3.22 3.20 1agqC1 ARG 92 HD3 -0.01 0.12 -0.01 -0.04 3.22 3.28 1agqC1 LEU 93 H -0.01 0.41 -0.30 -0.55 8.37 7.92 1agqC1 LEU 93 HA -0.01 0.22 0.69 -0.75 4.35 4.49 1agqC1 LEU 93 HB2 -0.03 -0.03 -0.27 -0.04 1.64 1.27 1agqC1 LEU 93 HB3 -0.02 0.02 0.18 -0.04 1.64 1.78 1agqC1 LEU 93 HG -0.02 -0.02 -0.27 -0.04 1.64 1.29 1agqC1 LEU 93 HD13 -0.04 -0.00 -0.17 -0.04 0.93 0.68 1agqC1 LEU 93 HD23 -0.01 0.02 0.07 -0.04 0.89 0.94 1agqC1 VAL 98 HA -0.02 -0.02 0.81 -0.75 4.13 4.14 1agqC1 VAL 98 HB -0.00 0.02 -0.52 -0.04 2.12 1.58 1agqC1 VAL 98 HG13 0.00 -0.01 0.14 -0.04 0.97 1.06 1agqC1 VAL 98 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.69 1agqC1 GLY 99 H 0.05 0.21 0.07 -0.55 8.43 8.22 1agqC1 GLY 99 HA2 0.02 0.11 0.86 -0.51 4.01 4.49 1agqC1 GLY 99 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 1agqC1 GLN 100 H 0.02 0.14 0.09 -0.55 8.47 8.17 1agqC1 GLN 100 HA 0.04 0.06 0.58 -0.75 4.36 4.29 1agqC1 GLN 100 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 1agqC1 GLN 100 HB3 0.01 0.09 0.08 -0.04 2.02 2.17 1agqC1 GLN 100 HG2 -0.00 -0.08 0.07 -0.04 2.40 2.34 1agqC1 GLN 100 HG3 -0.03 -0.01 -0.05 -0.04 2.39 2.26 1agqC1 GLN 100 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 1agqC1 GLN 100 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.60 1agqC1 ALA 101 H 0.04 0.00 0.13 -0.55 8.40 8.02 1agqC1 ALA 101 HA 0.04 0.24 0.36 -0.75 4.34 4.22 1agqC1 ALA 101 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1agqC1 CYS 102 H 0.02 0.57 0.23 -0.55 8.50 8.77 1agqC1 CYS 102 HA 0.02 0.15 0.90 -0.75 4.58 4.89 1agqC1 CYS 102 HB2 0.02 -0.00 0.07 -0.04 2.97 3.02 1agqC1 CYS 102 HB3 0.03 0.00 -0.08 -0.04 2.97 2.87 1agqC1 CYS 103 H 0.02 0.20 0.08 -0.55 8.50 8.25 1agqC1 CYS 103 HA -0.01 0.08 0.43 -0.75 4.58 4.34 1agqC1 CYS 103 HB2 0.00 0.10 -0.17 -0.04 2.97 2.86 1agqC1 CYS 103 HB3 0.02 -0.00 -0.02 -0.04 2.97 2.93 1agqC1 ARG 104 H -0.02 0.59 0.37 -0.55 8.46 8.85 1agqC1 ARG 104 HA -0.00 0.19 0.87 -0.75 4.34 4.65 1agqC1 ARG 104 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.81 1agqC1 ARG 104 HB3 0.01 0.07 0.08 -0.04 1.80 1.91 1agqC1 ARG 104 HG2 0.02 -0.12 -1.03 -0.04 1.67 0.50 1agqC1 ARG 104 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.47 1agqC1 ARG 104 HD2 0.04 0.09 0.06 -0.04 3.22 3.37 1agqC1 ARG 104 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.09 1agqC1 PRO 105 HA -0.23 0.24 0.73 -0.51 4.44 4.66 1agqC1 PRO 105 HB2 -1.08 0.01 -0.01 -0.04 2.28 1.16 1agqC1 PRO 105 HB3 -0.38 -0.05 0.15 -0.04 2.02 1.69 1agqC1 PRO 105 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 1agqC1 PRO 105 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1agqC1 PRO 105 HD2 0.01 0.13 0.24 -0.04 3.68 4.03 1agqC1 PRO 105 HD3 -0.01 0.12 0.23 -0.04 3.65 3.95 1agqC1 VAL 106 H -0.22 0.54 0.31 -0.55 8.24 8.32 1agqC1 VAL 106 HA -0.10 0.20 0.80 -0.75 4.13 4.27 1agqC1 VAL 106 HB -0.06 -0.02 0.05 -0.04 2.12 2.05 1agqC1 VAL 106 HG13 -0.05 0.02 -0.24 -0.04 0.97 0.66 1agqC1 VAL 106 HG23 -0.09 0.00 -0.39 -0.04 0.95 0.44 1agqC1 ALA 107 H -0.39 0.21 0.23 -0.55 8.40 7.90 1agqC1 ALA 107 HA -0.08 0.13 0.52 -0.75 4.34 4.16 1agqC1 ALA 107 HB3 -0.08 0.04 -0.05 -0.04 1.41 1.27 1agqC1 PHE 108 H 0.13 0.22 0.17 -0.55 8.34 8.31 1agqC1 PHE 108 HA -0.05 0.12 1.19 -0.75 4.62 5.11 1agqC1 PHE 108 HB2 0.00 -0.02 0.08 -0.04 3.15 3.18 1agqC1 PHE 108 HB3 -0.02 0.03 0.15 -0.04 3.06 3.18 1agqC1 PHE 108 HD2 -0.02 -0.01 -0.24 -0.04 7.28 6.97 1agqC1 PHE 108 HE2 0.01 0.04 -0.16 -0.04 7.38 7.24 1agqC1 PHE 108 HZ 0.02 0.05 -0.07 -0.04 7.32 7.28 1agqC1 ASP 109 H 0.08 0.73 0.24 -0.55 8.40 8.90 1agqC1 ASP 109 HA 0.02 0.05 0.50 -0.75 4.63 4.45 1agqC1 ASP 109 HB2 -0.10 -0.04 0.07 -0.04 2.71 2.60 1agqC1 ASP 109 HB3 0.01 0.06 0.06 -0.04 2.70 2.80 1agqC1 ASP 110 H 0.05 0.08 0.15 -0.55 8.40 8.13 1agqC1 ASP 110 HA 0.07 0.04 0.46 -0.75 4.63 4.45 1agqC1 ASP 110 HB2 0.06 0.01 0.11 -0.04 2.71 2.85 1agqC1 ASP 110 HB3 0.05 0.02 0.14 -0.04 2.70 2.87 1agqC1 ASP 111 H 0.06 0.04 0.19 -0.55 8.40 8.15 1agqC1 ASP 111 HA 0.11 0.15 0.54 -0.75 4.63 4.68 1agqC1 ASP 111 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1agqC1 ASP 111 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1agqC1 LEU 112 H -0.13 0.52 0.34 -0.55 8.37 8.55 1agqC1 LEU 112 HA 0.01 0.16 0.95 -0.75 4.35 4.72 1agqC1 LEU 112 HB2 0.05 0.07 0.00 -0.04 1.64 1.72 1agqC1 LEU 112 HB3 -0.35 -0.09 0.17 -0.04 1.64 1.33 1agqC1 LEU 112 HG 0.01 0.07 -0.33 -0.04 1.64 1.35 1agqC1 LEU 112 HD13 0.04 -0.01 0.10 -0.04 0.93 1.03 1agqC1 LEU 112 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 1agqC1 SER 113 H -0.04 0.17 0.17 -0.55 8.46 8.21 1agqC1 SER 113 HA -0.22 0.27 1.04 -0.75 4.49 4.82 1agqC1 SER 113 HB2 -0.56 -0.00 -0.03 -0.04 3.95 3.32 1agqC1 SER 113 HB3 -0.29 0.00 0.03 -0.04 3.93 3.63 1agqC1 PHE 114 H -0.54 0.72 0.41 -0.55 8.34 8.37 1agqC1 PHE 114 HA -0.16 0.10 0.67 -0.75 4.62 4.48 1agqC1 PHE 114 HB2 -0.05 -0.05 0.09 -0.04 3.15 3.09 1agqC1 PHE 114 HB3 -0.11 0.09 -0.24 -0.04 3.06 2.76 1agqC1 PHE 114 HD2 -0.09 0.11 -0.33 -0.04 7.28 6.93 1agqC1 PHE 114 HE2 -0.19 -0.00 -0.25 -0.04 7.38 6.90 1agqC1 PHE 114 HZ -0.82 0.00 -0.15 -0.04 7.32 6.31 1agqC1 LEU 115 H 0.18 0.14 0.20 -0.55 8.37 8.35 1agqC1 LEU 115 HA 0.06 0.16 0.98 -0.75 4.35 4.79 1agqC1 LEU 115 HB2 0.19 -0.07 0.17 -0.04 1.64 1.89 1agqC1 LEU 115 HB3 0.14 0.14 0.03 -0.04 1.64 1.90 1agqC1 LEU 115 HG 0.62 -0.05 -0.03 -0.04 1.64 2.14 1agqC1 LEU 115 HD13 0.09 -0.00 0.00 -0.04 0.93 0.97 1agqC1 LEU 115 HD23 0.05 0.03 0.03 -0.04 0.89 0.96 1agqC1 ASP 116 H 0.06 0.32 0.27 -0.55 8.40 8.51 1agqC1 ASP 116 HA 0.27 0.17 0.64 -0.75 4.63 4.96 1agqC1 ASP 116 HB2 0.42 0.07 0.07 -0.04 2.71 3.23 1agqC1 ASP 116 HB3 0.19 -0.10 0.08 -0.04 2.70 2.82 1agqC1 ASP 117 H 0.15 0.33 0.20 -0.55 8.40 8.53 1agqC1 ASP 117 HA 0.07 0.14 0.67 -0.75 4.63 4.76 1agqC1 ASP 117 HB2 0.08 0.00 0.17 -0.04 2.71 2.92 1agqC1 ASP 117 HB3 0.06 0.00 0.23 -0.04 2.70 2.95 1agqC1 SER 118 H 0.08 0.23 -0.91 -0.55 8.46 7.32 1agqC1 SER 118 HA 0.04 0.20 0.63 -0.75 4.49 4.61 1agqC1 SER 118 HB2 0.05 -0.02 0.16 -0.04 3.95 4.10 1agqC1 SER 118 HB3 0.09 0.06 -0.22 -0.04 3.93 3.82 1agqC1 LEU 119 H 0.01 0.16 0.11 -0.55 8.37 8.11 1agqC1 LEU 119 HA -0.03 0.19 0.59 -0.75 4.35 4.35 1agqC1 LEU 119 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1agqC1 LEU 119 HB3 -0.03 0.03 0.19 -0.04 1.64 1.79 1agqC1 LEU 119 HG -0.01 0.02 0.03 -0.04 1.64 1.64 1agqC1 LEU 119 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1agqC1 LEU 119 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1agqC1 VAL 120 H -0.03 0.01 -0.44 -0.55 8.24 7.23 1agqC1 VAL 120 HA -0.11 0.23 1.02 -0.75 4.13 4.52 1agqC1 VAL 120 HB -0.14 -0.05 -0.03 -0.04 2.12 1.86 1agqC1 VAL 120 HG13 -0.13 0.07 -0.02 -0.04 0.97 0.84 1agqC1 VAL 120 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.83 1agqC1 TYR 121 H -0.12 0.19 0.18 -0.55 8.29 7.99 1agqC1 TYR 121 HA -0.42 0.14 0.81 -0.75 4.56 4.34 1agqC1 TYR 121 HB2 -0.18 -0.00 0.09 -0.04 3.06 2.93 1agqC1 TYR 121 HB3 -0.20 -0.00 -0.03 -0.04 2.98 2.70 1agqC1 TYR 121 HD2 -0.14 0.01 -0.04 -0.04 7.15 6.94 1agqC1 TYR 121 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.64 1agqC1 HIS 122 H -0.82 0.64 0.36 -0.55 8.41 8.05 1agqC1 HIS 122 HA -0.36 0.19 0.98 -0.75 4.63 4.68 1agqC1 HIS 122 HB2 -2.02 -0.02 -0.02 -0.04 3.26 1.17 1agqC1 HIS 122 HB3 -0.70 0.03 0.01 -0.04 3.20 2.50 1agqC1 HIS 122 HD2 -0.84 -0.00 -0.17 -0.04 6.97 5.91 1agqC1 HIS 122 HE1 0.08 -0.01 -0.12 -0.04 7.75 7.65 1agqC1 ILE 123 H -0.14 0.24 0.16 -0.55 8.25 7.96 1agqC1 ILE 123 HA -0.15 0.30 1.14 -0.75 4.18 4.71 1agqC1 ILE 123 HB -0.07 -0.00 0.01 -0.04 1.89 1.78 1agqC1 ILE 123 HG12 -0.22 0.06 -0.37 -0.04 1.49 0.92 1agqC1 ILE 123 HG13 -0.12 -0.01 -0.28 -0.04 1.21 0.76 1agqC1 ILE 123 HG23 -0.06 0.00 -0.27 -0.04 0.93 0.55 1agqC1 ILE 123 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.70 1agqC1 LEU 124 H -0.11 0.75 0.31 -0.55 8.37 8.77 1agqC1 LEU 124 HA -0.06 0.15 0.82 -0.75 4.35 4.51 1agqC1 LEU 124 HB2 -0.62 -0.04 0.18 -0.04 1.64 1.12 1agqC1 LEU 124 HB3 -0.35 0.03 0.01 -0.04 1.64 1.29 1agqC1 LEU 124 HG 0.11 0.01 -0.12 -0.04 1.64 1.60 1agqC1 LEU 124 HD13 -0.17 0.00 -0.08 -0.04 0.93 0.64 1agqC1 LEU 124 HD23 0.05 0.03 -0.11 -0.04 0.89 0.81 1agqC1 ARG 125 H -0.00 0.33 0.14 -0.55 8.46 8.37 1agqC1 ARG 125 HA 0.08 0.10 0.85 -0.75 4.34 4.62 1agqC1 ARG 125 HB2 -0.01 0.00 -0.12 -0.04 1.90 1.73 1agqC1 ARG 125 HB3 -0.02 0.05 0.01 -0.04 1.80 1.81 1agqC1 ARG 125 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1agqC1 ARG 125 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1agqC1 ARG 125 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 1agqC1 ARG 125 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1agqC1 LYS 126 H 0.04 0.20 0.07 -0.55 8.42 8.18 1agqC1 LYS 126 HA -0.29 0.03 0.32 -0.75 4.32 3.62 1agqC1 LYS 126 HB2 -0.32 0.13 -0.09 -0.04 1.87 1.55 1agqC1 LYS 126 HB3 -1.17 0.02 0.17 -0.04 1.79 0.78 1agqC1 LYS 126 HG2 -0.45 -0.00 0.02 -0.04 1.46 0.99 1agqC1 LYS 126 HG3 -0.17 -0.07 -0.04 -0.04 1.46 1.14 1agqC1 LYS 126 HD2 -0.12 -0.01 -0.05 -0.04 1.69 1.46 1agqC1 LYS 126 HD3 -0.28 0.04 -0.03 -0.04 1.68 1.36 1agqC1 LYS 126 HE2 -0.19 -0.02 -0.04 -0.04 2.99 2.71 1agqC1 LYS 126 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1agqC1 HIS 127 H 0.26 0.06 -0.25 -0.55 8.41 7.93 1agqC1 HIS 127 HA 0.09 0.26 0.77 -0.75 4.63 5.00 1agqC1 HIS 127 HB2 0.12 0.02 0.02 -0.04 3.26 3.38 1agqC1 HIS 127 HB3 0.05 -0.02 -0.17 -0.04 3.20 3.01 1agqC1 HIS 127 HD2 0.16 -0.01 -0.17 -0.04 6.97 6.90 1agqC1 HIS 127 HE1 0.06 0.40 -0.07 -0.04 7.75 8.09 1agqC1 SER 128 H -0.16 0.05 0.02 -0.55 8.46 7.83 1agqC1 SER 128 HA -0.13 0.25 0.85 -0.75 4.49 4.71 1agqC1 SER 128 HB2 -0.35 0.07 -0.10 -0.04 3.95 3.53 1agqC1 SER 128 HB3 -0.47 -0.05 0.07 -0.04 3.93 3.44 1agqC1 ALA 129 H -0.22 0.66 0.27 -0.55 8.40 8.57 1agqC1 ALA 129 HA -0.26 0.11 0.70 -0.75 4.34 4.13 1agqC1 ALA 129 HB3 -0.20 0.00 -0.06 -0.04 1.41 1.11 1agqC1 LYS 130 H -0.23 0.57 0.28 -0.55 8.42 8.48 1agqC1 LYS 130 HA -0.10 0.18 0.77 -0.75 4.32 4.42 1agqC1 LYS 130 HB2 -0.04 -0.03 -0.63 -0.04 1.87 1.13 1agqC1 LYS 130 HB3 -0.08 -0.06 -0.40 -0.04 1.79 1.21 1agqC1 LYS 130 HG2 -0.05 -0.01 -0.18 -0.04 1.46 1.18 1agqC1 LYS 130 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.37 1agqC1 LYS 130 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.57 1agqC1 LYS 130 HD3 -0.01 -0.05 -0.07 -0.04 1.68 1.51 1agqC1 LYS 130 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1agqC1 LYS 130 HE3 -0.01 0.07 -0.12 -0.04 2.99 2.89 1agqC1 ARG 131 H -0.20 0.22 0.23 -0.55 8.46 8.16 1agqC1 ARG 131 HA -0.10 0.16 0.61 -0.75 4.34 4.26 1agqC1 ARG 131 HB2 -0.08 0.01 -0.28 -0.04 1.90 1.51 1agqC1 ARG 131 HB3 -0.10 -0.08 -0.11 -0.04 1.80 1.46 1agqC1 ARG 131 HG2 -0.07 0.12 -0.02 -0.04 1.67 1.67 1agqC1 ARG 131 HG3 -0.07 0.02 0.11 -0.04 1.67 1.70 1agqC1 ARG 131 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1agqC1 ARG 131 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 1agqC1 CYS 132 H -0.09 0.22 0.10 -0.55 8.50 8.19 1agqC1 CYS 132 HA -0.11 0.28 1.02 -0.75 4.58 5.02 1agqC1 CYS 132 HB2 -0.07 0.05 -0.23 -0.04 2.97 2.68 1agqC1 CYS 132 HB3 -0.07 -0.00 -0.17 -0.04 2.97 2.70 1agqC1 GLY 133 H -0.06 0.54 0.27 -0.55 8.43 8.64 1agqC1 GLY 133 HA2 -0.03 0.08 0.49 -0.51 4.01 4.04 1agqC1 GLY 133 HA3 -0.04 0.05 0.24 -0.51 4.01 3.76 1agqC1 CYS 134 H -0.01 0.16 0.10 -0.55 8.50 8.20 1agqC1 CYS 134 HA -0.00 0.24 0.57 -0.75 4.58 4.63 1agqC1 CYS 134 HB2 -0.00 -0.02 0.18 -0.04 2.97 3.09 1agqC1 CYS 134 HB3 0.01 0.00 -0.03 -0.04 2.97 2.91 1agqC1 ILE 135 H 0.01 0.69 0.23 -0.55 8.25 8.62 1agqC1 ILE 135 HA 0.01 0.25 0.88 -0.75 4.18 4.56 1agqC1 ILE 135 HB 0.00 -0.00 0.03 -0.04 1.89 1.88 1agqC1 ILE 135 HG12 0.00 0.14 0.05 -0.04 1.49 1.64 1agqC1 ILE 135 HG13 0.01 -0.04 0.07 -0.04 1.21 1.21 1agqC1 ILE 135 HG23 -0.01 0.01 -0.31 -0.04 0.93 0.58 1agqC1 ILE 135 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81