============================================================================= 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 11 0.900 40.002 5.109 31.504 -99.200 -91.000 TYR 21 0.840 36.158 17.290 41.541 -99.200 -91.000 PHE 29 1.000 34.048 14.829 28.572 -99.200 -91.000 TYR 31 0.840 34.671 14.726 22.446 -99.200 -91.000 TYR 43 0.840 15.267 30.065 15.927 -99.200 -91.000 PHE 69 1.000 24.353 17.299 29.762 -99.200 -91.000 PHE 75 1.000 34.666 12.385 42.643 -99.200 -91.000 TYR 82 0.840 28.526 13.161 47.888 -99.200 -91.000 HIS 83 0.900 34.670 16.834 46.015 -99.200 -91.000 HIS 88 0.900 29.505 13.573 34.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agqB1 LYS 38 HA -0.01 -0.07 0.18 -0.75 4.32 3.68 1agqB1 LYS 38 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.90 1agqB1 LYS 38 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.65 1agqB1 LYS 38 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1agqB1 LYS 38 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1agqB1 LYS 38 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1agqB1 LYS 38 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1agqB1 LYS 38 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1agqB1 LYS 38 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 1agqB1 ASN 39 H -0.01 0.19 -0.01 -0.55 8.53 8.15 1agqB1 ASN 39 HA -0.01 0.12 0.88 -0.75 4.76 5.00 1agqB1 ASN 39 HB2 -0.01 -0.00 0.20 -0.04 2.88 3.03 1agqB1 ASN 39 HB3 -0.01 0.15 0.21 -0.04 2.79 3.10 1agqB1 ASN 39 HD21 0.00 0.47 -0.07 -0.04 7.03 7.39 1agqB1 ASN 39 HD22 0.00 -0.04 -0.06 -0.04 7.74 7.60 1agqB1 ARG 40 H -0.01 0.28 -0.09 -0.55 8.46 8.08 1agqB1 ARG 40 HA -0.02 0.15 0.39 -0.75 4.34 4.10 1agqB1 ARG 40 HB2 -0.01 -0.00 -0.02 -0.04 1.90 1.83 1agqB1 ARG 40 HB3 -0.02 0.03 0.07 -0.04 1.80 1.85 1agqB1 ARG 40 HG2 -0.01 -0.06 -0.13 -0.04 1.67 1.43 1agqB1 ARG 40 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.64 1agqB1 ARG 40 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1agqB1 ARG 40 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1agqB1 GLY 41 H -0.01 0.02 -0.38 -0.55 8.43 7.52 1agqB1 GLY 41 HA2 -0.01 0.14 0.50 -0.51 4.01 4.13 1agqB1 GLY 41 HA3 -0.01 -0.10 0.30 -0.51 4.01 3.69 1agqB1 CYS 42 H -0.02 0.36 -0.39 -0.55 8.50 7.91 1agqB1 CYS 42 HA -0.02 0.06 0.32 -0.75 4.58 4.19 1agqB1 CYS 42 HB2 -0.01 0.04 -0.15 -0.04 2.97 2.80 1agqB1 CYS 42 HB3 -0.02 0.13 0.08 -0.04 2.97 3.12 1agqB1 VAL 43 H -0.05 0.70 0.29 -0.55 8.24 8.64 1agqB1 VAL 43 HA -0.07 0.19 1.04 -0.75 4.13 4.54 1agqB1 VAL 43 HB -0.07 -0.04 0.07 -0.04 2.12 2.04 1agqB1 VAL 43 HG13 -0.04 0.06 -0.30 -0.04 0.97 0.65 1agqB1 VAL 43 HG23 -0.08 0.03 -0.18 -0.04 0.95 0.68 1agqB1 LEU 44 H -0.10 0.14 0.14 -0.55 8.37 8.01 1agqB1 LEU 44 HA -0.20 0.19 0.59 -0.75 4.35 4.17 1agqB1 LEU 44 HB2 -0.12 -0.07 -0.04 -0.04 1.64 1.37 1agqB1 LEU 44 HB3 -0.12 -0.01 0.07 -0.04 1.64 1.55 1agqB1 LEU 44 HG -0.16 0.01 -0.28 -0.04 1.64 1.17 1agqB1 LEU 44 HD13 -0.17 0.02 -0.45 -0.04 0.93 0.29 1agqB1 LEU 44 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.61 1agqB1 THR 45 H -0.46 0.66 0.35 -0.55 8.28 8.28 1agqB1 THR 45 HA -0.22 0.14 0.92 -0.75 4.39 4.48 1agqB1 THR 45 HB -1.48 -0.02 0.07 -0.04 4.32 2.85 1agqB1 THR 45 HG23 -0.11 0.00 -0.10 -0.04 1.22 0.97 1agqB1 ALA 46 H -0.10 0.17 0.15 -0.55 8.40 8.07 1agqB1 ALA 46 HA -0.06 0.33 1.06 -0.75 4.34 4.93 1agqB1 ALA 46 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 1agqB1 ILE 47 H 0.13 0.67 0.27 -0.55 8.25 8.77 1agqB1 ILE 47 HA 0.12 0.10 0.76 -0.75 4.18 4.41 1agqB1 ILE 47 HB 0.23 0.05 -0.13 -0.04 1.89 2.00 1agqB1 ILE 47 HG12 0.10 0.01 -0.29 -0.04 1.49 1.27 1agqB1 ILE 47 HG13 0.10 -0.02 0.07 -0.04 1.21 1.32 1agqB1 ILE 47 HG23 0.38 0.01 -0.02 -0.04 0.93 1.25 1agqB1 ILE 47 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 1agqB1 HIS 48 H 0.17 0.16 0.14 -0.55 8.41 8.33 1agqB1 HIS 48 HA 0.06 0.14 0.86 -0.75 4.63 4.94 1agqB1 HIS 48 HB2 0.03 -0.02 0.10 -0.04 3.26 3.33 1agqB1 HIS 48 HB3 0.03 -0.01 0.18 -0.04 3.20 3.35 1agqB1 HIS 48 HD2 0.02 0.07 -0.09 -0.04 6.97 6.93 1agqB1 HIS 48 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 1agqB1 LEU 49 H -0.02 0.77 0.46 -0.55 8.37 9.04 1agqB1 LEU 49 HA -0.21 0.17 0.89 -0.75 4.35 4.45 1agqB1 LEU 49 HB2 -0.01 -0.02 -0.09 -0.04 1.64 1.48 1agqB1 LEU 49 HB3 -0.08 -0.02 0.05 -0.04 1.64 1.55 1agqB1 LEU 49 HG 0.08 0.01 -0.49 -0.04 1.64 1.20 1agqB1 LEU 49 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.70 1agqB1 LEU 49 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 1agqB1 ASN 50 H -0.13 0.17 0.20 -0.55 8.53 8.22 1agqB1 ASN 50 HA -0.11 0.23 0.87 -0.75 4.76 4.99 1agqB1 ASN 50 HB2 -0.07 -0.09 0.15 -0.04 2.88 2.82 1agqB1 ASN 50 HB3 -0.07 0.05 0.10 -0.04 2.79 2.83 1agqB1 ASN 50 HD21 -0.06 0.05 -0.00 -0.04 7.03 6.98 1agqB1 ASN 50 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 1agqB1 VAL 51 H -0.12 0.88 0.16 -0.55 8.24 8.61 1agqB1 VAL 51 HA -0.08 0.08 0.26 -0.75 4.13 3.64 1agqB1 VAL 51 HB -0.27 0.01 -0.05 -0.04 2.12 1.76 1agqB1 VAL 51 HG13 -0.21 -0.00 -0.18 -0.04 0.97 0.54 1agqB1 VAL 51 HG23 -0.38 0.02 -0.29 -0.04 0.95 0.25 1agqB1 THR 52 H -0.05 0.14 -0.40 -0.55 8.28 7.42 1agqB1 THR 52 HA 0.01 0.09 0.50 -0.75 4.39 4.25 1agqB1 THR 52 HB -0.01 0.03 0.11 -0.04 4.32 4.40 1agqB1 THR 52 HG23 0.00 0.13 0.11 -0.04 1.22 1.43 1agqB1 ASP 53 H -0.06 0.56 -0.31 -0.55 8.40 8.05 1agqB1 ASP 53 HA -0.05 0.08 0.47 -0.75 4.63 4.37 1agqB1 ASP 53 HB2 -0.08 0.17 0.15 -0.04 2.71 2.91 1agqB1 ASP 53 HB3 -0.07 0.04 0.06 -0.04 2.70 2.69 1agqB1 LEU 54 H -0.05 0.30 -0.42 -0.55 8.37 7.66 1agqB1 LEU 54 HA -0.13 0.14 0.45 -0.75 4.35 4.06 1agqB1 LEU 54 HB2 0.01 -0.05 0.03 -0.04 1.64 1.58 1agqB1 LEU 54 HB3 -0.07 0.03 0.09 -0.04 1.64 1.65 1agqB1 LEU 54 HG -0.04 0.02 0.03 -0.04 1.64 1.61 1agqB1 LEU 54 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1agqB1 LEU 54 HD23 -0.18 0.00 -0.14 -0.04 0.89 0.54 1agqB1 GLY 55 H -0.05 0.26 -0.42 -0.55 8.43 7.67 1agqB1 GLY 55 HA2 -0.06 0.02 0.28 -0.51 4.01 3.74 1agqB1 GLY 55 HA3 -0.07 0.13 0.36 -0.51 4.01 3.92 1agqB1 LEU 56 H -0.08 0.05 -0.29 -0.55 8.37 7.51 1agqB1 LEU 56 HA -0.17 0.24 0.60 -0.75 4.35 4.27 1agqB1 LEU 56 HB2 -0.06 -0.05 -0.01 -0.04 1.64 1.48 1agqB1 LEU 56 HB3 -0.66 -0.02 0.04 -0.04 1.64 0.95 1agqB1 LEU 56 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 1agqB1 LEU 56 HD13 -0.05 0.07 -0.13 -0.04 0.93 0.78 1agqB1 LEU 56 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 1agqB1 GLY 57 H -0.15 0.05 -0.29 -0.55 8.43 7.50 1agqB1 GLY 57 HA2 -0.12 0.03 0.21 -0.51 4.01 3.62 1agqB1 GLY 57 HA3 -0.21 0.18 0.50 -0.51 4.01 3.96 1agqB1 TYR 58 H -0.19 -0.00 -0.26 -0.55 8.29 7.29 1agqB1 TYR 58 HA -0.06 0.14 0.50 -0.75 4.56 4.38 1agqB1 TYR 58 HB2 -0.03 -0.02 -0.14 -0.04 3.06 2.84 1agqB1 TYR 58 HB3 0.08 -0.05 -0.19 -0.04 2.98 2.78 1agqB1 TYR 58 HD2 -0.29 -0.00 -0.12 -0.04 7.15 6.69 1agqB1 TYR 58 HE2 -0.38 0.02 -0.09 -0.04 6.85 6.36 1agqB1 GLU 59 H 0.17 0.18 0.09 -0.55 8.60 8.49 1agqB1 GLU 59 HA 0.06 0.19 0.77 -0.75 4.29 4.55 1agqB1 GLU 59 HB2 0.08 -0.08 0.24 -0.04 2.09 2.30 1agqB1 GLU 59 HB3 0.05 0.01 0.11 -0.04 1.99 2.13 1agqB1 GLU 59 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 1agqB1 GLU 59 HG3 0.04 0.10 -0.22 -0.04 2.34 2.22 1agqB1 THR 60 H 0.04 0.41 0.04 -0.55 8.28 8.22 1agqB1 THR 60 HA 0.06 0.11 0.62 -0.75 4.39 4.42 1agqB1 THR 60 HB 0.18 0.04 -0.12 -0.04 4.32 4.38 1agqB1 THR 60 HG23 -0.18 0.03 -0.27 -0.04 1.22 0.76 1agqB1 LYS 61 H 0.00 0.20 0.15 -0.55 8.42 8.22 1agqB1 LYS 61 HA -0.02 0.19 0.78 -0.75 4.32 4.51 1agqB1 LYS 61 HB2 0.00 0.01 0.06 -0.04 1.87 1.91 1agqB1 LYS 61 HB3 -0.00 0.04 0.13 -0.04 1.79 1.92 1agqB1 LYS 61 HG2 0.00 0.04 -0.02 -0.04 1.46 1.45 1agqB1 LYS 61 HG3 0.01 -0.06 -0.07 -0.04 1.46 1.31 1agqB1 LYS 61 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1agqB1 LYS 61 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1agqB1 LYS 61 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1agqB1 LYS 61 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1agqB1 GLU 62 H -0.12 -0.07 -0.13 -0.55 8.60 7.73 1agqB1 GLU 62 HA -0.10 0.09 0.41 -0.75 4.29 3.93 1agqB1 GLU 62 HB2 -0.37 -0.01 0.07 -0.04 2.09 1.74 1agqB1 GLU 62 HB3 -0.58 -0.09 -0.03 -0.04 1.99 1.25 1agqB1 GLU 62 HG2 -0.79 -0.01 -0.11 -0.04 2.34 1.40 1agqB1 GLU 62 HG3 -0.26 0.18 -0.02 -0.04 2.34 2.20 1agqB1 GLU 63 H -0.05 0.20 0.27 -0.55 8.60 8.48 1agqB1 GLU 63 HA -0.05 0.06 1.07 -0.75 4.29 4.62 1agqB1 GLU 63 HB2 0.13 -0.04 0.05 -0.04 2.09 2.19 1agqB1 GLU 63 HB3 0.29 0.07 0.12 -0.04 1.99 2.43 1agqB1 GLU 63 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.21 1agqB1 GLU 63 HG3 0.03 0.12 -0.06 -0.04 2.34 2.39 1agqB1 LEU 64 H 0.07 0.74 0.36 -0.55 8.37 9.00 1agqB1 LEU 64 HA 0.10 0.09 0.53 -0.75 4.35 4.32 1agqB1 LEU 64 HB2 0.13 0.04 0.02 -0.04 1.64 1.78 1agqB1 LEU 64 HB3 0.03 0.03 -0.44 -0.04 1.64 1.22 1agqB1 LEU 64 HG 0.17 -0.02 -0.61 -0.04 1.64 1.14 1agqB1 LEU 64 HD13 0.25 0.02 -0.21 -0.04 0.93 0.96 1agqB1 LEU 64 HD23 0.01 0.03 -0.33 -0.04 0.89 0.55 1agqB1 ILE 65 H 0.11 0.20 0.11 -0.55 8.25 8.13 1agqB1 ILE 65 HA 0.17 0.14 0.79 -0.75 4.18 4.53 1agqB1 ILE 65 HB 0.05 -0.00 0.15 -0.04 1.89 2.05 1agqB1 ILE 65 HG12 0.05 -0.06 -0.01 -0.04 1.49 1.43 1agqB1 ILE 65 HG13 0.01 0.03 -0.01 -0.04 1.21 1.20 1agqB1 ILE 65 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 1agqB1 ILE 65 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 1agqB1 PHE 66 H 0.26 0.72 0.26 -0.55 8.34 9.02 1agqB1 PHE 66 HA 0.05 0.08 0.76 -0.75 4.62 4.75 1agqB1 PHE 66 HB2 0.07 -0.04 -0.02 -0.04 3.15 3.11 1agqB1 PHE 66 HB3 0.07 0.05 0.13 -0.04 3.06 3.27 1agqB1 PHE 66 HD2 0.10 -0.03 -0.05 -0.04 7.28 7.26 1agqB1 PHE 66 HE2 0.02 0.12 0.00 -0.04 7.38 7.48 1agqB1 PHE 66 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.29 1agqB1 ARG 67 H -0.51 0.12 0.25 -0.55 8.46 7.77 1agqB1 ARG 67 HA -0.27 0.42 1.17 -0.75 4.34 4.90 1agqB1 ARG 67 HB2 -0.22 0.18 0.12 -0.04 1.90 1.94 1agqB1 ARG 67 HB3 -0.22 -0.02 -0.07 -0.04 1.80 1.45 1agqB1 ARG 67 HG2 -0.10 -0.02 -0.25 -0.04 1.67 1.25 1agqB1 ARG 67 HG3 -0.10 -0.00 -0.36 -0.04 1.67 1.17 1agqB1 ARG 67 HD2 -0.11 -0.02 -0.18 -0.04 3.22 2.86 1agqB1 ARG 67 HD3 -0.07 -0.06 -0.13 -0.04 3.22 2.92 1agqB1 TYR 68 H -0.42 0.65 0.37 -0.55 8.29 8.33 1agqB1 TYR 68 HA -0.25 0.10 0.89 -0.75 4.56 4.55 1agqB1 TYR 68 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 1agqB1 TYR 68 HB3 -0.16 0.01 -0.12 -0.04 2.98 2.67 1agqB1 TYR 68 HD2 -0.00 0.06 -0.25 -0.04 7.15 6.92 1agqB1 TYR 68 HE2 0.05 -0.01 -0.17 -0.04 6.85 6.69 1agqB1 CYS 69 H 0.07 0.18 0.14 -0.55 8.50 8.34 1agqB1 CYS 69 HA -0.11 0.34 0.79 -0.75 4.58 4.84 1agqB1 CYS 69 HB2 -0.01 0.03 -0.14 -0.04 2.97 2.81 1agqB1 CYS 69 HB3 -0.04 -0.01 -0.35 -0.04 2.97 2.53 1agqB1 SER 70 H -0.04 0.56 0.27 -0.55 8.46 8.70 1agqB1 SER 70 HA 0.05 0.13 0.54 -0.75 4.49 4.46 1agqB1 SER 70 HB2 0.10 -0.05 0.10 -0.04 3.95 4.06 1agqB1 SER 70 HB3 0.23 0.11 -0.21 -0.04 3.93 4.02 1agqB1 GLY 71 H 0.03 0.20 0.20 -0.55 8.43 8.31 1agqB1 GLY 71 HA2 0.01 -0.00 0.35 -0.51 4.01 3.85 1agqB1 GLY 71 HA3 -0.00 0.55 0.83 -0.51 4.01 4.88 1agqB1 SER 72 H 0.00 0.13 0.02 -0.55 8.46 8.06 1agqB1 SER 72 HA 0.01 0.16 0.58 -0.75 4.49 4.48 1agqB1 SER 72 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 1agqB1 SER 72 HB3 0.00 -0.09 0.04 -0.04 3.93 3.85 1agqB1 CYS 73 H 0.01 0.22 0.04 -0.55 8.50 8.23 1agqB1 CYS 73 HA 0.00 0.15 0.71 -0.75 4.58 4.68 1agqB1 CYS 73 HB2 0.01 0.20 -0.11 -0.04 2.97 3.03 1agqB1 CYS 73 HB3 0.01 -0.01 -0.01 -0.04 2.97 2.92 1agqB1 GLU 74 H 0.00 0.06 -0.12 -0.55 8.60 8.00 1agqB1 GLU 74 HA 0.00 0.10 0.37 -0.75 4.29 4.01 1agqB1 GLU 74 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 1agqB1 GLU 74 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 1agqB1 GLU 74 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 1agqB1 GLU 74 HG3 0.00 -0.17 0.06 -0.04 2.34 2.19 1agqB1 ALA 75 H 0.00 0.00 -0.32 -0.55 8.40 7.54 1agqB1 ALA 75 HA -0.00 0.07 0.57 -0.75 4.34 4.22 1agqB1 ALA 75 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 1agqB1 ALA 76 H -0.00 0.12 0.15 -0.55 8.40 8.13 1agqB1 ALA 76 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1agqB1 ALA 76 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.36 1agqB1 GLU 77 H 0.03 0.02 0.22 -0.55 8.60 8.31 1agqB1 GLU 77 HA 0.01 0.29 0.94 -0.75 4.29 4.77 1agqB1 GLU 77 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1agqB1 GLU 77 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 1agqB1 GLU 77 HG2 0.00 0.10 -0.07 -0.04 2.34 2.34 1agqB1 GLU 77 HG3 0.01 0.17 -0.22 -0.04 2.34 2.25 1agqB1 THR 78 H 0.04 0.02 0.13 -0.55 8.28 7.92 1agqB1 THR 78 HA 0.04 0.32 0.90 -0.75 4.39 4.89 1agqB1 THR 78 HB 0.05 0.00 -0.05 -0.04 4.32 4.28 1agqB1 THR 78 HG23 0.15 0.01 -0.00 -0.04 1.22 1.34 1agqB1 MET 79 H 0.05 0.25 0.17 -0.55 8.47 8.39 1agqB1 MET 79 HA 0.03 0.14 0.43 -0.75 4.52 4.37 1agqB1 MET 79 HB2 0.03 0.07 0.13 -0.04 2.15 2.35 1agqB1 MET 79 HB3 0.06 -0.03 0.13 -0.04 2.03 2.15 1agqB1 MET 79 HG2 0.03 0.00 0.00 -0.04 2.63 2.62 1agqB1 MET 79 HG3 0.04 0.00 -0.17 -0.04 2.56 2.40 1agqB1 MET 79 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 1agqB1 TYR 80 H 0.17 0.09 -0.09 -0.55 8.29 7.91 1agqB1 TYR 80 HA 0.00 0.13 0.43 -0.75 4.56 4.36 1agqB1 TYR 80 HB2 0.00 0.05 0.10 -0.04 3.06 3.17 1agqB1 TYR 80 HB3 0.00 -0.07 0.08 -0.04 2.98 2.95 1agqB1 TYR 80 HD2 0.00 -0.04 -0.05 -0.04 7.15 7.02 1agqB1 TYR 80 HE2 0.01 0.08 -0.04 -0.04 6.85 6.86 1agqB1 ASP 81 H 0.12 0.03 -0.23 -0.55 8.40 7.78 1agqB1 ASP 81 HA -0.14 0.13 0.44 -0.75 4.63 4.31 1agqB1 ASP 81 HB2 0.04 -0.16 0.17 -0.04 2.71 2.73 1agqB1 ASP 81 HB3 0.01 0.09 0.06 -0.04 2.70 2.81 1agqB1 LYS 82 H -0.01 0.37 -0.25 -0.55 8.42 7.98 1agqB1 LYS 82 HA -0.02 0.05 0.48 -0.75 4.32 4.07 1agqB1 LYS 82 HB2 -0.00 0.10 0.19 -0.04 1.87 2.12 1agqB1 LYS 82 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.73 1agqB1 LYS 82 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 1agqB1 LYS 82 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1agqB1 LYS 82 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.53 1agqB1 LYS 82 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1agqB1 LYS 82 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.88 1agqB1 LYS 82 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 1agqB1 ILE 83 H -0.06 0.49 -0.15 -0.55 8.25 7.98 1agqB1 ILE 83 HA -0.05 0.02 0.45 -0.75 4.18 3.86 1agqB1 ILE 83 HB -0.11 0.15 0.21 -0.04 1.89 2.09 1agqB1 ILE 83 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 1agqB1 ILE 83 HG13 -0.01 0.14 0.10 -0.04 1.21 1.40 1agqB1 ILE 83 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.72 1agqB1 ILE 83 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1agqB1 LEU 84 H -0.22 0.48 -0.08 -0.55 8.37 8.00 1agqB1 LEU 84 HA -0.14 0.04 0.38 -0.75 4.35 3.88 1agqB1 LEU 84 HB2 -0.20 0.04 0.15 -0.04 1.64 1.59 1agqB1 LEU 84 HB3 -0.13 0.02 -0.06 -0.04 1.64 1.43 1agqB1 LEU 84 HG -0.76 0.08 0.01 -0.04 1.64 0.92 1agqB1 LEU 84 HD13 -0.22 -0.02 -0.11 -0.04 0.93 0.54 1agqB1 LEU 84 HD23 -0.20 0.00 -0.04 -0.04 0.89 0.61 1agqB1 LYS 85 H -0.07 0.45 -0.25 -0.55 8.42 7.99 1agqB1 LYS 85 HA -0.04 0.02 0.42 -0.75 4.32 3.97 1agqB1 LYS 85 HB2 -0.04 0.14 0.26 -0.04 1.87 2.19 1agqB1 LYS 85 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 1agqB1 LYS 85 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 1agqB1 LYS 85 HG3 -0.02 -0.01 0.09 -0.04 1.46 1.48 1agqB1 LYS 85 HD2 -0.02 -0.03 0.08 -0.04 1.69 1.69 1agqB1 LYS 85 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.67 1agqB1 LYS 85 HE2 -0.01 0.15 0.17 -0.04 2.99 3.26 1agqB1 LYS 85 HE3 -0.01 -0.02 0.08 -0.04 2.99 2.99 1agqB1 ASN 86 H -0.04 0.47 -0.17 -0.55 8.53 8.25 1agqB1 ASN 86 HA -0.02 0.02 0.45 -0.75 4.76 4.45 1agqB1 ASN 86 HB2 -0.03 0.10 0.19 -0.04 2.88 3.10 1agqB1 ASN 86 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 1agqB1 ASN 86 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 1agqB1 ASN 86 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.60 1agqB1 LEU 87 H -0.05 0.68 -0.05 -0.55 8.37 8.41 1agqB1 LEU 87 HA -0.02 -0.00 0.45 -0.75 4.35 4.02 1agqB1 LEU 87 HB2 -0.05 0.13 0.06 -0.04 1.64 1.74 1agqB1 LEU 87 HB3 -0.03 -0.09 -0.06 -0.04 1.64 1.42 1agqB1 LEU 87 HG -0.04 0.17 0.02 -0.04 1.64 1.75 1agqB1 LEU 87 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 1agqB1 LEU 87 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.76 1agqB1 SER 88 H -0.03 0.45 -0.33 -0.55 8.46 8.01 1agqB1 SER 88 HA -0.02 0.13 0.41 -0.75 4.49 4.26 1agqB1 SER 88 HB2 -0.03 0.10 0.08 -0.04 3.95 4.06 1agqB1 SER 88 HB3 -0.02 0.11 0.21 -0.04 3.93 4.18 1agqB1 ARG 89 H -0.02 0.47 -0.07 -0.55 8.46 8.29 1agqB1 ARG 89 HA -0.01 0.02 0.39 -0.75 4.34 3.99 1agqB1 ARG 89 HB2 -0.01 0.01 0.15 -0.04 1.90 2.00 1agqB1 ARG 89 HB3 -0.01 0.09 0.14 -0.04 1.80 1.97 1agqB1 ARG 89 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.50 1agqB1 ARG 89 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.67 1agqB1 ARG 89 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 1agqB1 ARG 89 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1agqB1 SER 90 H -0.01 0.37 -0.33 -0.55 8.46 7.93 1agqB1 SER 90 HA -0.01 0.10 0.56 -0.75 4.49 4.39 1agqB1 SER 90 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 1agqB1 SER 90 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1agqB1 ARG 91 H -0.01 0.32 -0.62 -0.55 8.46 7.59 1agqB1 ARG 91 HA -0.01 0.02 0.23 -0.75 4.34 3.83 1agqB1 ARG 91 HB2 -0.00 0.22 0.07 -0.04 1.90 2.14 1agqB1 ARG 91 HB3 -0.00 -0.09 0.18 -0.04 1.80 1.84 1agqB1 ARG 91 HG2 -0.01 0.07 -0.31 -0.04 1.67 1.38 1agqB1 ARG 91 HG3 -0.00 -0.08 -0.05 -0.04 1.67 1.50 1agqB1 ARG 91 HD2 -0.01 -0.09 0.03 -0.04 3.22 3.11 1agqB1 ARG 91 HD3 -0.01 0.30 -0.02 -0.04 3.22 3.45 1agqB1 ARG 92 H -0.01 0.38 -0.14 -0.55 8.46 8.13 1agqB1 ARG 92 HA -0.01 0.16 0.75 -0.75 4.34 4.49 1agqB1 ARG 92 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.84 1agqB1 ARG 92 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.78 1agqB1 ARG 92 HG2 -0.01 0.11 -0.24 -0.04 1.67 1.49 1agqB1 ARG 92 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.53 1agqB1 ARG 92 HD2 -0.00 0.10 -0.08 -0.04 3.22 3.19 1agqB1 ARG 92 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1agqB1 LEU 93 H -0.01 0.28 -0.29 -0.55 8.37 7.80 1agqB1 LEU 93 HA -0.01 0.08 0.42 -0.75 4.35 4.09 1agqB1 LEU 93 HB2 -0.02 0.08 -0.21 -0.04 1.64 1.45 1agqB1 LEU 93 HB3 -0.03 -0.11 -0.11 -0.04 1.64 1.35 1agqB1 LEU 93 HG -0.02 0.11 -0.20 -0.04 1.64 1.48 1agqB1 LEU 93 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1agqB1 LEU 93 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.73 1agqB1 THR 94 H -0.01 0.11 -0.05 -0.55 8.28 7.78 1agqB1 THR 94 HA -0.01 0.01 0.39 -0.75 4.39 4.03 1agqB1 THR 94 HB -0.00 0.04 0.01 -0.04 4.32 4.32 1agqB1 THR 94 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.20 1agqB1 SER 95 H -0.01 0.04 0.12 -0.55 8.46 8.06 1agqB1 SER 95 HA -0.02 0.12 0.23 -0.75 4.49 4.07 1agqB1 SER 95 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1agqB1 SER 95 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 1agqB1 VAL 98 HA 0.03 -0.10 0.23 -0.75 4.13 3.54 1agqB1 VAL 98 HB -0.02 -0.05 0.01 -0.04 2.12 2.02 1agqB1 VAL 98 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1agqB1 VAL 98 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1agqB1 GLY 99 H 0.06 0.06 0.06 -0.55 8.43 8.07 1agqB1 GLY 99 HA2 0.03 0.09 0.58 -0.51 4.01 4.20 1agqB1 GLY 99 HA3 0.05 -0.01 0.31 -0.51 4.01 3.85 1agqB1 GLN 100 H 0.03 0.14 0.15 -0.55 8.47 8.24 1agqB1 GLN 100 HA 0.03 0.03 0.50 -0.75 4.36 4.16 1agqB1 GLN 100 HB2 0.02 0.00 0.06 -0.04 2.15 2.19 1agqB1 GLN 100 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1agqB1 GLN 100 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1agqB1 GLN 100 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 1agqB1 GLN 100 HE21 -0.00 0.02 0.07 -0.04 6.97 7.02 1agqB1 GLN 100 HE22 -0.01 -0.06 -0.00 -0.04 7.69 7.57 1agqB1 ALA 101 H 0.04 0.04 0.10 -0.55 8.40 8.03 1agqB1 ALA 101 HA 0.05 0.19 0.39 -0.75 4.34 4.22 1agqB1 ALA 101 HB3 0.04 -0.02 0.00 -0.04 1.41 1.39 1agqB1 CYS 102 H 0.03 0.63 0.20 -0.55 8.50 8.81 1agqB1 CYS 102 HA 0.02 0.16 0.90 -0.75 4.58 4.91 1agqB1 CYS 102 HB2 0.03 0.00 -0.00 -0.04 2.97 2.96 1agqB1 CYS 102 HB3 0.03 0.05 -0.07 -0.04 2.97 2.94 1agqB1 CYS 103 H 0.02 0.19 0.05 -0.55 8.50 8.21 1agqB1 CYS 103 HA -0.00 0.12 0.39 -0.75 4.58 4.33 1agqB1 CYS 103 HB2 0.00 0.05 -0.24 -0.04 2.97 2.75 1agqB1 CYS 103 HB3 0.01 -0.02 0.01 -0.04 2.97 2.94 1agqB1 ARG 104 H -0.02 0.65 0.35 -0.55 8.46 8.88 1agqB1 ARG 104 HA -0.00 0.14 0.71 -0.75 4.34 4.44 1agqB1 ARG 104 HB2 -0.00 0.01 -0.05 -0.04 1.90 1.81 1agqB1 ARG 104 HB3 0.02 0.05 0.08 -0.04 1.80 1.91 1agqB1 ARG 104 HG2 0.02 -0.13 -1.11 -0.04 1.67 0.42 1agqB1 ARG 104 HG3 0.03 -0.02 -0.17 -0.04 1.67 1.46 1agqB1 ARG 104 HD2 0.05 0.09 0.03 -0.04 3.22 3.35 1agqB1 ARG 104 HD3 0.05 -0.04 -0.09 -0.04 3.22 3.10 1agqB1 PRO 105 HA -0.24 0.19 0.77 -0.51 4.44 4.66 1agqB1 PRO 105 HB2 -1.28 0.01 -0.05 -0.04 2.28 0.92 1agqB1 PRO 105 HB3 -0.65 -0.01 0.15 -0.04 2.02 1.47 1agqB1 PRO 105 HG2 -0.06 0.08 0.02 -0.04 2.03 2.03 1agqB1 PRO 105 HG3 -0.14 -0.03 0.07 -0.04 2.03 1.88 1agqB1 PRO 105 HD2 0.01 0.13 0.19 -0.04 3.68 3.96 1agqB1 PRO 105 HD3 0.00 0.14 0.23 -0.04 3.65 3.98 1agqB1 VAL 106 H -0.19 0.56 0.31 -0.55 8.24 8.36 1agqB1 VAL 106 HA -0.08 0.16 0.69 -0.75 4.13 4.15 1agqB1 VAL 106 HB -0.05 -0.02 -0.01 -0.04 2.12 2.00 1agqB1 VAL 106 HG13 -0.05 0.02 -0.21 -0.04 0.97 0.69 1agqB1 VAL 106 HG23 -0.08 0.00 -0.40 -0.04 0.95 0.44 1agqB1 ALA 107 H -0.29 0.26 0.25 -0.55 8.40 8.07 1agqB1 ALA 107 HA -0.04 0.18 0.66 -0.75 4.34 4.39 1agqB1 ALA 107 HB3 -0.06 0.02 -0.05 -0.04 1.41 1.28 1agqB1 PHE 108 H 0.14 0.23 0.16 -0.55 8.34 8.32 1agqB1 PHE 108 HA -0.04 0.14 1.10 -0.75 4.62 5.06 1agqB1 PHE 108 HB2 0.02 -0.03 0.10 -0.04 3.15 3.20 1agqB1 PHE 108 HB3 0.00 0.00 0.11 -0.04 3.06 3.14 1agqB1 PHE 108 HD2 -0.00 -0.01 -0.23 -0.04 7.28 7.00 1agqB1 PHE 108 HE2 0.03 0.04 -0.17 -0.04 7.38 7.24 1agqB1 PHE 108 HZ 0.03 0.04 -0.06 -0.04 7.32 7.29 1agqB1 ASP 109 H 0.06 0.66 0.15 -0.55 8.40 8.71 1agqB1 ASP 109 HA 0.03 0.03 0.38 -0.75 4.63 4.31 1agqB1 ASP 109 HB2 -0.12 -0.08 0.03 -0.04 2.71 2.50 1agqB1 ASP 109 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 1agqB1 ASP 110 H 0.07 0.07 0.15 -0.55 8.40 8.14 1agqB1 ASP 110 HA 0.10 0.04 0.45 -0.75 4.63 4.47 1agqB1 ASP 110 HB2 0.08 0.00 0.11 -0.04 2.71 2.86 1agqB1 ASP 110 HB3 0.07 0.03 0.12 -0.04 2.70 2.89 1agqB1 ASP 111 H 0.09 0.04 0.19 -0.55 8.40 8.18 1agqB1 ASP 111 HA 0.12 0.17 0.56 -0.75 4.63 4.72 1agqB1 ASP 111 HB2 0.06 -0.04 0.09 -0.04 2.71 2.77 1agqB1 ASP 111 HB3 0.04 0.02 -0.06 -0.04 2.70 2.66 1agqB1 LEU 112 H -0.10 0.52 0.34 -0.55 8.37 8.58 1agqB1 LEU 112 HA 0.05 0.16 0.88 -0.75 4.35 4.69 1agqB1 LEU 112 HB2 0.09 0.07 0.04 -0.04 1.64 1.79 1agqB1 LEU 112 HB3 -0.29 -0.08 0.18 -0.04 1.64 1.41 1agqB1 LEU 112 HG 0.14 -0.05 -0.35 -0.04 1.64 1.34 1agqB1 LEU 112 HD13 0.04 0.00 0.02 -0.04 0.93 0.96 1agqB1 LEU 112 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 1agqB1 SER 113 H 0.04 0.22 0.16 -0.55 8.46 8.33 1agqB1 SER 113 HA -0.27 0.29 1.01 -0.75 4.49 4.76 1agqB1 SER 113 HB2 0.04 -0.02 0.10 -0.04 3.95 4.03 1agqB1 SER 113 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 1agqB1 PHE 114 H -0.66 0.64 0.37 -0.55 8.34 8.14 1agqB1 PHE 114 HA -0.09 0.08 0.48 -0.75 4.62 4.34 1agqB1 PHE 114 HB2 -0.08 -0.01 0.09 -0.04 3.15 3.10 1agqB1 PHE 114 HB3 -0.11 0.13 -0.17 -0.04 3.06 2.87 1agqB1 PHE 114 HD2 -0.16 0.08 -0.53 -0.04 7.28 6.63 1agqB1 PHE 114 HE2 -0.37 -0.03 -0.25 -0.04 7.38 6.69 1agqB1 PHE 114 HZ -1.67 0.00 -0.19 -0.04 7.32 5.42 1agqB1 LEU 115 H 0.12 0.19 0.16 -0.55 8.37 8.29 1agqB1 LEU 115 HA -0.11 0.31 0.74 -0.75 4.35 4.54 1agqB1 LEU 115 HB2 0.06 -0.03 0.09 -0.04 1.64 1.72 1agqB1 LEU 115 HB3 0.03 -0.00 -0.08 -0.04 1.64 1.54 1agqB1 LEU 115 HG 0.05 -0.08 -0.11 -0.04 1.64 1.47 1agqB1 LEU 115 HD13 0.04 0.02 -0.02 -0.04 0.93 0.93 1agqB1 LEU 115 HD23 0.06 0.06 -0.20 -0.04 0.89 0.77 1agqB1 ASP 116 H 0.06 0.57 0.14 -0.55 8.40 8.62 1agqB1 ASP 116 HA 0.27 0.07 0.65 -0.75 4.63 4.86 1agqB1 ASP 116 HB2 0.23 0.15 0.20 -0.04 2.71 3.25 1agqB1 ASP 116 HB3 0.38 0.06 0.03 -0.04 2.70 3.13 1agqB1 ASP 117 H 0.12 0.85 0.44 -0.55 8.40 9.26 1agqB1 ASP 117 HA 0.06 0.07 0.43 -0.75 4.63 4.43 1agqB1 ASP 117 HB2 0.06 0.04 0.15 -0.04 2.71 2.93 1agqB1 ASP 117 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 1agqB1 SER 118 H 0.08 0.02 -0.29 -0.55 8.46 7.73 1agqB1 SER 118 HA 0.03 0.24 0.76 -0.75 4.49 4.77 1agqB1 SER 118 HB2 0.06 -0.07 0.06 -0.04 3.95 3.96 1agqB1 SER 118 HB3 0.03 0.06 0.17 -0.04 3.93 4.15 1agqB1 LEU 119 H 0.05 0.57 -0.47 -0.55 8.37 7.97 1agqB1 LEU 119 HA 0.03 0.06 0.22 -0.75 4.35 3.90 1agqB1 LEU 119 HB2 0.02 0.09 -0.53 -0.04 1.64 1.18 1agqB1 LEU 119 HB3 0.01 -0.02 0.18 -0.04 1.64 1.77 1agqB1 LEU 119 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 1agqB1 LEU 119 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1agqB1 LEU 119 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.82 1agqB1 VAL 120 H 0.02 -0.09 -0.45 -0.55 8.24 7.17 1agqB1 VAL 120 HA -0.07 0.14 0.57 -0.75 4.13 4.02 1agqB1 VAL 120 HB 0.00 -0.15 0.05 -0.04 2.12 1.98 1agqB1 VAL 120 HG13 -0.40 0.03 -0.14 -0.04 0.97 0.42 1agqB1 VAL 120 HG23 0.00 0.03 -0.04 -0.04 0.95 0.91 1agqB1 TYR 121 H -0.06 0.14 0.21 -0.55 8.29 8.03 1agqB1 TYR 121 HA -0.27 0.18 0.67 -0.75 4.56 4.37 1agqB1 TYR 121 HB2 -0.13 0.02 0.09 -0.04 3.06 3.00 1agqB1 TYR 121 HB3 -0.17 -0.02 0.15 -0.04 2.98 2.90 1agqB1 TYR 121 HD2 -0.12 -0.02 -0.20 -0.04 7.15 6.77 1agqB1 TYR 121 HE2 -0.06 -0.02 -0.12 -0.04 6.85 6.60 1agqB1 HIS 122 H -1.02 0.61 0.42 -0.55 8.41 7.88 1agqB1 HIS 122 HA -0.33 0.15 0.79 -0.75 4.63 4.49 1agqB1 HIS 122 HB2 -1.73 -0.04 -0.05 -0.04 3.26 1.40 1agqB1 HIS 122 HB3 -0.61 0.02 -0.05 -0.04 3.20 2.52 1agqB1 HIS 122 HD2 -0.35 -0.06 -0.16 -0.04 6.97 6.36 1agqB1 HIS 122 HE1 0.09 0.01 -0.07 -0.04 7.75 7.74 1agqB1 ILE 123 H -0.13 0.27 0.15 -0.55 8.25 8.00 1agqB1 ILE 123 HA -0.25 0.36 1.03 -0.75 4.18 4.56 1agqB1 ILE 123 HB -0.07 -0.01 -0.12 -0.04 1.89 1.65 1agqB1 ILE 123 HG12 -0.00 -0.04 -0.38 -0.04 1.49 1.02 1agqB1 ILE 123 HG13 -0.04 0.07 -0.18 -0.04 1.21 1.02 1agqB1 ILE 123 HG23 0.05 -0.01 -0.02 -0.04 0.93 0.91 1agqB1 ILE 123 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.78 1agqB1 LEU 124 H -0.13 0.73 0.31 -0.55 8.37 8.74 1agqB1 LEU 124 HA -0.04 0.17 0.85 -0.75 4.35 4.58 1agqB1 LEU 124 HB2 -0.69 -0.07 0.17 -0.04 1.64 1.01 1agqB1 LEU 124 HB3 -0.35 0.04 0.01 -0.04 1.64 1.29 1agqB1 LEU 124 HG 0.05 0.01 -0.14 -0.04 1.64 1.51 1agqB1 LEU 124 HD13 -0.08 -0.00 -0.08 -0.04 0.93 0.72 1agqB1 LEU 124 HD23 0.12 0.04 -0.10 -0.04 0.89 0.91 1agqB1 ARG 125 H 0.01 0.31 0.08 -0.55 8.46 8.30 1agqB1 ARG 125 HA 0.08 0.10 0.87 -0.75 4.34 4.64 1agqB1 ARG 125 HB2 0.00 0.05 0.04 -0.04 1.90 1.96 1agqB1 ARG 125 HB3 -0.00 0.03 -0.02 -0.04 1.80 1.76 1agqB1 ARG 125 HG2 0.03 -0.01 -0.09 -0.04 1.67 1.56 1agqB1 ARG 125 HG3 0.01 -0.03 -0.37 -0.04 1.67 1.24 1agqB1 ARG 125 HD2 0.01 0.03 -0.05 -0.04 3.22 3.18 1agqB1 ARG 125 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1agqB1 LYS 126 H 0.07 0.19 0.07 -0.55 8.42 8.19 1agqB1 LYS 126 HA -0.41 0.02 0.30 -0.75 4.32 3.48 1agqB1 LYS 126 HB2 -0.31 0.14 -0.20 -0.04 1.87 1.46 1agqB1 LYS 126 HB3 -1.14 0.03 0.17 -0.04 1.79 0.81 1agqB1 LYS 126 HG2 -0.61 0.01 0.01 -0.04 1.46 0.82 1agqB1 LYS 126 HG3 -0.19 -0.07 -0.04 -0.04 1.46 1.12 1agqB1 LYS 126 HD2 -0.17 0.02 -0.08 -0.04 1.69 1.41 1agqB1 LYS 126 HD3 -0.28 0.03 -0.03 -0.04 1.68 1.36 1agqB1 LYS 126 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.84 1agqB1 LYS 126 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1agqB1 HIS 127 H 0.30 0.04 -0.24 -0.55 8.41 7.97 1agqB1 HIS 127 HA 0.12 0.26 0.75 -0.75 4.63 5.01 1agqB1 HIS 127 HB2 0.14 0.02 0.00 -0.04 3.26 3.39 1agqB1 HIS 127 HB3 0.08 -0.02 -0.23 -0.04 3.20 2.99 1agqB1 HIS 127 HD2 0.15 -0.02 -0.18 -0.04 6.97 6.88 1agqB1 HIS 127 HE1 0.08 0.40 -0.13 -0.04 7.75 8.06 1agqB1 SER 128 H -0.09 0.08 0.05 -0.55 8.46 7.95 1agqB1 SER 128 HA -0.05 0.26 0.88 -0.75 4.49 4.83 1agqB1 SER 128 HB2 -0.28 0.03 -0.18 -0.04 3.95 3.47 1agqB1 SER 128 HB3 -0.33 -0.06 0.03 -0.04 3.93 3.53 1agqB1 ALA 129 H -0.23 0.69 0.28 -0.55 8.40 8.59 1agqB1 ALA 129 HA -0.29 0.12 0.67 -0.75 4.34 4.08 1agqB1 ALA 129 HB3 -0.21 -0.01 -0.15 -0.04 1.41 1.00 1agqB1 LYS 130 H -0.22 0.59 0.29 -0.55 8.42 8.53 1agqB1 LYS 130 HA -0.09 0.16 0.72 -0.75 4.32 4.37 1agqB1 LYS 130 HB2 -0.03 -0.03 -0.62 -0.04 1.87 1.14 1agqB1 LYS 130 HB3 -0.08 -0.07 -0.42 -0.04 1.79 1.18 1agqB1 LYS 130 HG2 -0.04 -0.00 -0.25 -0.04 1.46 1.12 1agqB1 LYS 130 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.34 1agqB1 LYS 130 HD2 0.01 -0.04 -0.11 -0.04 1.69 1.50 1agqB1 LYS 130 HD3 0.00 0.04 -0.15 -0.04 1.68 1.53 1agqB1 LYS 130 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1agqB1 LYS 130 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1agqB1 ARG 131 H -0.18 0.28 0.26 -0.55 8.46 8.26 1agqB1 ARG 131 HA -0.09 0.20 0.75 -0.75 4.34 4.44 1agqB1 ARG 131 HB2 -0.09 -0.11 -0.02 -0.04 1.90 1.63 1agqB1 ARG 131 HB3 -0.08 0.09 -0.12 -0.04 1.80 1.66 1agqB1 ARG 131 HG2 -0.06 0.07 0.03 -0.04 1.67 1.67 1agqB1 ARG 131 HG3 -0.05 -0.02 -0.26 -0.04 1.67 1.30 1agqB1 ARG 131 HD2 -0.04 0.04 -0.05 -0.04 3.22 3.13 1agqB1 ARG 131 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1agqB1 CYS 132 H -0.09 0.23 0.10 -0.55 8.50 8.20 1agqB1 CYS 132 HA -0.11 0.21 0.83 -0.75 4.58 4.74 1agqB1 CYS 132 HB2 -0.08 0.06 -0.16 -0.04 2.97 2.75 1agqB1 CYS 132 HB3 -0.07 0.02 -0.28 -0.04 2.97 2.60 1agqB1 GLY 133 H -0.06 0.68 0.28 -0.55 8.43 8.78 1agqB1 GLY 133 HA2 -0.03 0.10 0.53 -0.51 4.01 4.09 1agqB1 GLY 133 HA3 -0.04 0.04 0.23 -0.51 4.01 3.74 1agqB1 CYS 134 H -0.01 0.15 0.10 -0.55 8.50 8.19 1agqB1 CYS 134 HA 0.00 0.23 0.52 -0.75 4.58 4.58 1agqB1 CYS 134 HB2 0.00 -0.02 0.15 -0.04 2.97 3.06 1agqB1 CYS 134 HB3 0.01 0.02 -0.06 -0.04 2.97 2.90 1agqB1 ILE 135 H 0.01 0.68 0.20 -0.55 8.25 8.59 1agqB1 ILE 135 HA 0.01 0.21 0.73 -0.75 4.18 4.38 1agqB1 ILE 135 HB 0.01 -0.01 0.02 -0.04 1.89 1.86 1agqB1 ILE 135 HG12 0.01 0.15 0.02 -0.04 1.49 1.62 1agqB1 ILE 135 HG13 0.02 -0.05 0.04 -0.04 1.21 1.18 1agqB1 ILE 135 HG23 -0.01 0.01 -0.38 -0.04 0.93 0.51 1agqB1 ILE 135 HD13 0.02 0.01 -0.08 -0.04 0.88 0.78