============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 2 0.840 -17.823 25.932 18.903 -99.200 -91.000 TYR 4 0.840 -21.629 26.584 7.666 -99.200 -91.000 PHE 8 1.000 -15.733 33.044 1.951 -99.200 -91.000 PHE 22 1.000 -46.742 24.442 -12.724 -99.200 -91.000 PHE 42 1.000 -34.881 40.386 -7.031 -99.200 -91.000 PHE 45 1.000 -33.769 34.186 0.454 -99.200 -91.000 PHE 50 1.000 -28.276 34.558 -0.003 -99.200 -91.000 TYR 55 0.840 -32.564 31.893 -13.775 -99.200 -91.000 HIS 75 0.900 -20.954 29.117 -6.688 -99.200 -91.000 PHE 81 1.000 -26.731 27.843 -5.232 -99.200 -91.000 HIS 88 0.900 -49.104 23.184 -9.119 -99.200 -91.000 TYR 95 0.840 -46.219 18.346 -11.119 -99.200 -91.000 HIS 109 0.900 -26.730 19.089 -11.322 -99.200 -91.000 PHE 110 1.000 -25.874 23.699 -6.607 -99.200 -91.000 PHE 125 1.000 -30.373 23.322 -2.864 -99.200 -91.000 PHE 126 1.000 -34.329 29.344 2.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ibfA1 THR 57 HA -0.16 0.02 0.20 -0.75 4.39 3.69 3ibfA1 THR 57 HB -0.56 -0.03 -0.06 -0.04 4.32 3.63 3ibfA1 THR 57 HG23 -0.33 -0.00 0.02 -0.04 1.22 0.86 3ibfA1 TYR 58 H -0.01 0.19 0.12 -0.55 8.29 8.04 3ibfA1 TYR 58 HA -0.06 0.18 0.83 -0.75 4.56 4.76 3ibfA1 TYR 58 HB2 -0.02 -0.00 0.05 -0.04 3.06 3.05 3ibfA1 TYR 58 HB3 -0.03 -0.03 0.14 -0.04 2.98 3.03 3ibfA1 TYR 58 HD2 -0.02 0.02 0.01 -0.04 7.15 7.11 3ibfA1 TYR 58 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 3ibfA1 GLN 59 H -0.00 0.24 -0.01 -0.55 8.47 8.15 3ibfA1 GLN 59 HA -0.00 0.16 0.97 -0.75 4.36 4.74 3ibfA1 GLN 59 HB2 0.05 0.02 -0.00 -0.04 2.15 2.17 3ibfA1 GLN 59 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 3ibfA1 GLN 59 HG2 0.06 0.05 -0.12 -0.04 2.40 2.35 3ibfA1 GLN 59 HG3 0.08 -0.13 -0.18 -0.04 2.39 2.11 3ibfA1 GLN 59 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 3ibfA1 GLN 59 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 3ibfA1 TYR 60 H 0.12 0.08 0.11 -0.55 8.29 8.05 3ibfA1 TYR 60 HA 0.06 0.08 0.44 -0.75 4.56 4.39 3ibfA1 TYR 60 HB2 0.05 -0.08 0.10 -0.04 3.06 3.08 3ibfA1 TYR 60 HB3 0.06 0.18 -0.01 -0.04 2.98 3.16 3ibfA1 TYR 60 HD2 0.05 0.05 0.09 -0.04 7.15 7.29 3ibfA1 TYR 60 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 3ibfA1 ASN 61 H 0.24 0.17 0.20 -0.55 8.53 8.59 3ibfA1 ASN 61 HA 0.12 0.02 0.58 -0.75 4.76 4.72 3ibfA1 ASN 61 HB2 0.10 0.03 0.14 -0.04 2.88 3.10 3ibfA1 ASN 61 HB3 0.26 0.08 0.21 -0.04 2.79 3.30 3ibfA1 ASN 61 HD21 -0.46 0.12 -0.04 -0.04 7.03 6.62 3ibfA1 ASN 61 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 3ibfA1 MET 62 H 0.12 0.14 0.19 -0.55 8.47 8.37 3ibfA1 MET 62 HA 0.22 0.24 0.74 -0.75 4.52 4.97 3ibfA1 MET 62 HB2 0.07 -0.04 0.07 -0.04 2.15 2.20 3ibfA1 MET 62 HB3 0.05 0.01 0.16 -0.04 2.03 2.21 3ibfA1 MET 62 HG2 0.10 0.16 -0.08 -0.04 2.63 2.78 3ibfA1 MET 62 HG3 0.05 -0.05 -0.01 -0.04 2.56 2.51 3ibfA1 MET 62 HE3 -0.04 -0.01 -0.01 -0.04 2.10 1.99 3ibfA1 ASN 63 H 0.08 0.03 -0.25 -0.55 8.53 7.85 3ibfA1 ASN 63 HA 0.00 0.12 0.52 -0.75 4.76 4.65 3ibfA1 ASN 63 HB2 -0.04 -0.05 0.09 -0.04 2.88 2.84 3ibfA1 ASN 63 HB3 -0.16 0.01 0.16 -0.04 2.79 2.76 3ibfA1 ASN 63 HD21 -0.10 -0.03 0.00 -0.04 7.03 6.86 3ibfA1 ASN 63 HD22 -0.15 -0.00 0.06 -0.04 7.74 7.60 3ibfA1 PHE 64 H 0.17 0.59 0.08 -0.55 8.34 8.64 3ibfA1 PHE 64 HA 0.01 0.09 0.72 -0.75 4.62 4.69 3ibfA1 PHE 64 HB2 0.00 0.06 -0.23 -0.04 3.15 2.94 3ibfA1 PHE 64 HB3 0.01 0.08 -0.25 -0.04 3.06 2.86 3ibfA1 PHE 64 HD2 0.02 -0.16 -0.34 -0.04 7.28 6.76 3ibfA1 PHE 64 HE2 0.04 0.07 0.01 -0.04 7.38 7.46 3ibfA1 PHE 64 HZ 0.05 -0.07 -0.01 -0.04 7.32 7.25 3ibfA1 GLU 65 H 0.18 0.13 0.16 -0.55 8.60 8.53 3ibfA1 GLU 65 HA 0.05 0.02 0.44 -0.75 4.29 4.05 3ibfA1 GLU 65 HB2 0.06 -0.04 0.17 -0.04 2.09 2.24 3ibfA1 GLU 65 HB3 0.08 0.05 0.23 -0.04 1.99 2.31 3ibfA1 GLU 65 HG2 0.03 -0.01 -0.09 -0.04 2.34 2.23 3ibfA1 GLU 65 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 3ibfA1 LYS 66 H 0.10 0.62 0.18 -0.55 8.42 8.76 3ibfA1 LYS 66 HA 0.01 0.19 0.93 -0.75 4.32 4.69 3ibfA1 LYS 66 HB2 0.04 0.08 -0.00 -0.04 1.87 1.95 3ibfA1 LYS 66 HB3 0.02 -0.12 -0.02 -0.04 1.79 1.63 3ibfA1 LYS 66 HG2 0.02 0.05 0.04 -0.04 1.46 1.52 3ibfA1 LYS 66 HG3 0.03 -0.02 -0.13 -0.04 1.46 1.29 3ibfA1 LYS 66 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 3ibfA1 LYS 66 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 3ibfA1 LYS 66 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 3ibfA1 LYS 66 HE3 0.04 0.01 -0.15 -0.04 2.99 2.85 3ibfA1 LEU 67 H -0.08 0.25 0.22 -0.55 8.37 8.20 3ibfA1 LEU 67 HA -0.14 0.12 0.54 -0.75 4.35 4.12 3ibfA1 LEU 67 HB2 -0.25 0.07 0.09 -0.04 1.64 1.51 3ibfA1 LEU 67 HB3 -0.38 0.18 -0.07 -0.04 1.64 1.33 3ibfA1 LEU 67 HG -1.34 -0.07 -0.37 -0.04 1.64 -0.18 3ibfA1 LEU 67 HD13 -0.28 -0.01 0.00 -0.04 0.93 0.60 3ibfA1 LEU 67 HD23 -0.57 -0.03 -0.32 -0.04 0.89 -0.07 3ibfA1 GLY 68 H -0.06 0.13 0.09 -0.55 8.43 8.04 3ibfA1 GLY 68 HA2 0.11 -0.01 0.30 -0.51 4.01 3.90 3ibfA1 GLY 68 HA3 0.12 0.44 0.73 -0.51 4.01 4.79 3ibfA1 LYS 69 H 0.34 0.24 0.24 -0.55 8.42 8.69 3ibfA1 LYS 69 HA 0.19 0.16 0.80 -0.75 4.32 4.72 3ibfA1 LYS 69 HB2 0.27 -0.01 0.11 -0.04 1.87 2.20 3ibfA1 LYS 69 HB3 0.55 0.01 0.13 -0.04 1.79 2.44 3ibfA1 LYS 69 HG2 0.27 -0.06 -0.18 -0.04 1.46 1.45 3ibfA1 LYS 69 HG3 0.18 0.14 0.11 -0.04 1.46 1.85 3ibfA1 LYS 69 HD2 0.20 0.00 0.00 -0.04 1.69 1.85 3ibfA1 LYS 69 HD3 0.34 0.00 -0.02 -0.04 1.68 1.96 3ibfA1 LYS 69 HE2 0.24 -0.04 -0.05 -0.04 2.99 3.10 3ibfA1 LYS 69 HE3 0.16 0.04 -0.02 -0.04 2.99 3.12 3ibfA1 CYS 70 H 0.07 0.52 0.07 -0.55 8.50 8.61 3ibfA1 CYS 70 HA -0.43 0.41 0.97 -0.75 4.58 4.78 3ibfA1 CYS 70 HB2 -0.41 0.04 -0.27 -0.04 2.97 2.28 3ibfA1 CYS 70 HB3 -0.09 -0.08 -0.13 -0.04 2.97 2.62 3ibfA1 ILE 71 H -0.31 0.58 0.28 -0.55 8.25 8.24 3ibfA1 ILE 71 HA 0.09 0.20 1.01 -0.75 4.18 4.72 3ibfA1 ILE 71 HB 0.06 -0.01 0.19 -0.04 1.89 2.09 3ibfA1 ILE 71 HG12 0.32 0.02 -0.04 -0.04 1.49 1.75 3ibfA1 ILE 71 HG13 0.27 0.02 -0.09 -0.04 1.21 1.37 3ibfA1 ILE 71 HG23 0.27 -0.02 -0.22 -0.04 0.93 0.92 3ibfA1 ILE 71 HD13 0.31 -0.01 -0.09 -0.04 0.88 1.06 3ibfA1 ILE 72 H 0.01 0.69 0.37 -0.55 8.25 8.78 3ibfA1 ILE 72 HA -0.10 0.21 1.07 -0.75 4.18 4.61 3ibfA1 ILE 72 HB -0.03 -0.04 0.14 -0.04 1.89 1.92 3ibfA1 ILE 72 HG12 -0.31 0.01 -0.17 -0.04 1.49 0.99 3ibfA1 ILE 72 HG13 -0.17 0.02 -0.30 -0.04 1.21 0.72 3ibfA1 ILE 72 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.60 3ibfA1 ILE 72 HD13 -0.06 0.01 -0.20 -0.04 0.88 0.58 3ibfA1 ILE 73 H 0.02 0.89 0.39 -0.55 8.25 9.00 3ibfA1 ILE 73 HA 0.12 0.17 0.98 -0.75 4.18 4.70 3ibfA1 ILE 73 HB 0.07 0.01 0.25 -0.04 1.89 2.17 3ibfA1 ILE 73 HG12 0.11 -0.01 -0.05 -0.04 1.49 1.51 3ibfA1 ILE 73 HG13 0.12 0.02 -0.22 -0.04 1.21 1.08 3ibfA1 ILE 73 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.81 3ibfA1 ILE 73 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 3ibfA1 ASN 74 H 0.03 0.77 0.28 -0.55 8.53 9.06 3ibfA1 ASN 74 HA -0.00 0.24 1.03 -0.75 4.76 5.27 3ibfA1 ASN 74 HB2 -0.02 0.02 -0.10 -0.04 2.88 2.74 3ibfA1 ASN 74 HB3 -0.02 0.01 0.11 -0.04 2.79 2.85 3ibfA1 ASN 74 HD21 -0.03 -0.09 -0.17 -0.04 7.03 6.71 3ibfA1 ASN 74 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.64 3ibfA1 ASN 75 H 0.01 0.78 0.27 -0.55 8.53 9.04 3ibfA1 ASN 75 HA -0.16 -0.18 0.87 -0.75 4.76 4.54 3ibfA1 ASN 75 HB2 0.05 0.13 0.31 -0.04 2.88 3.33 3ibfA1 ASN 75 HB3 -0.55 0.01 -0.04 -0.04 2.79 2.17 3ibfA1 ASN 75 HD21 0.03 -0.10 -0.00 -0.04 7.03 6.91 3ibfA1 ASN 75 HD22 0.10 0.41 0.13 -0.04 7.74 8.34 3ibfA1 LYS 76 H -0.15 -0.00 0.28 -0.55 8.42 8.00 3ibfA1 LYS 76 HA 0.10 0.25 1.02 -0.75 4.32 4.94 3ibfA1 LYS 76 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.76 3ibfA1 LYS 76 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 3ibfA1 LYS 76 HG2 0.04 -0.03 -0.21 -0.04 1.46 1.22 3ibfA1 LYS 76 HG3 0.03 0.13 -0.03 -0.04 1.46 1.55 3ibfA1 LYS 76 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 3ibfA1 LYS 76 HD3 -0.00 0.05 -0.05 -0.04 1.68 1.64 3ibfA1 LYS 76 HE2 0.02 0.02 -0.10 -0.04 2.99 2.88 3ibfA1 LYS 76 HE3 0.01 -0.13 -0.05 -0.04 2.99 2.78 3ibfA1 ASN 77 H -0.16 0.03 0.20 -0.55 8.53 8.05 3ibfA1 ASN 77 HA 0.15 0.17 0.91 -0.75 4.76 5.24 3ibfA1 ASN 77 HB2 -0.05 -0.02 0.15 -0.04 2.88 2.93 3ibfA1 ASN 77 HB3 0.02 0.09 0.01 -0.04 2.79 2.87 3ibfA1 ASN 77 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.99 3ibfA1 ASN 77 HD22 -0.03 -0.00 0.05 -0.04 7.74 7.72 3ibfA1 PHE 78 H 0.42 0.27 0.06 -0.55 8.34 8.53 3ibfA1 PHE 78 HA 0.07 0.10 1.03 -0.75 4.62 5.06 3ibfA1 PHE 78 HB2 0.07 0.18 -0.02 -0.04 3.15 3.35 3ibfA1 PHE 78 HB3 0.11 0.02 0.08 -0.04 3.06 3.24 3ibfA1 PHE 78 HD2 0.16 0.08 -0.16 -0.04 7.28 7.32 3ibfA1 PHE 78 HE2 0.04 0.06 -0.23 -0.04 7.38 7.21 3ibfA1 PHE 78 HZ -0.13 -0.01 -0.03 -0.04 7.32 7.12 3ibfA1 ASP 79 H 0.16 0.71 0.34 -0.55 8.40 9.06 3ibfA1 ASP 79 HA 0.08 0.04 0.47 -0.75 4.63 4.46 3ibfA1 ASP 79 HB2 0.10 0.05 0.22 -0.04 2.71 3.04 3ibfA1 ASP 79 HB3 0.06 -0.13 0.12 -0.04 2.70 2.71 3ibfA1 LYS 80 H 0.05 0.16 0.21 -0.55 8.42 8.29 3ibfA1 LYS 80 HA 0.05 0.14 0.42 -0.75 4.32 4.17 3ibfA1 LYS 80 HB2 0.03 0.06 -0.01 -0.04 1.87 1.90 3ibfA1 LYS 80 HB3 0.03 0.06 0.13 -0.04 1.79 1.97 3ibfA1 LYS 80 HG2 0.03 -0.11 0.15 -0.04 1.46 1.49 3ibfA1 LYS 80 HG3 0.02 0.07 0.06 -0.04 1.46 1.57 3ibfA1 LYS 80 HD2 0.03 0.07 0.08 -0.04 1.69 1.83 3ibfA1 LYS 80 HD3 0.05 -0.06 0.25 -0.04 1.68 1.88 3ibfA1 LYS 80 HE2 0.03 -0.08 0.12 -0.04 2.99 3.02 3ibfA1 LYS 80 HE3 0.02 0.05 0.06 -0.04 2.99 3.09 3ibfA1 VAL 81 H 0.05 0.04 -0.18 -0.55 8.24 7.60 3ibfA1 VAL 81 HA 0.03 0.10 0.29 -0.75 4.13 3.80 3ibfA1 VAL 81 HB 0.03 0.05 0.07 -0.04 2.12 2.23 3ibfA1 VAL 81 HG13 0.03 -0.02 0.05 -0.04 0.97 0.99 3ibfA1 VAL 81 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.72 3ibfA1 THR 82 H 0.10 0.33 -0.63 -0.55 8.28 7.52 3ibfA1 THR 82 HA 0.13 0.09 0.47 -0.75 4.39 4.32 3ibfA1 THR 82 HB 0.35 -0.03 -0.04 -0.04 4.32 4.56 3ibfA1 THR 82 HG23 0.21 -0.03 -0.20 -0.04 1.22 1.16 3ibfA1 GLY 83 H 0.04 0.32 -0.16 -0.55 8.43 8.08 3ibfA1 GLY 83 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 3ibfA1 GLY 83 HA3 -0.02 0.06 0.40 -0.51 4.01 3.95 3ibfA1 MET 84 H -0.05 0.05 -0.37 -0.55 8.47 7.55 3ibfA1 MET 84 HA -0.37 0.12 0.72 -0.75 4.52 4.23 3ibfA1 MET 84 HB2 -0.38 -0.06 -0.03 -0.04 2.15 1.64 3ibfA1 MET 84 HB3 -1.13 0.04 -0.03 -0.04 2.03 0.87 3ibfA1 MET 84 HG2 -0.27 0.07 -0.28 -0.04 2.63 2.11 3ibfA1 MET 84 HG3 -1.20 -0.05 -0.10 -0.04 2.56 1.17 3ibfA1 MET 84 HE3 -1.23 -0.02 -0.05 -0.04 2.10 0.76 3ibfA1 GLY 85 H -0.21 0.11 0.12 -0.55 8.43 7.90 3ibfA1 GLY 85 HA2 0.01 0.08 0.47 -0.51 4.01 4.07 3ibfA1 GLY 85 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 3ibfA1 VAL 86 H 0.06 0.06 0.19 -0.55 8.24 8.01 3ibfA1 VAL 86 HA 0.18 0.26 0.62 -0.75 4.13 4.43 3ibfA1 VAL 86 HB 0.06 -0.01 0.20 -0.04 2.12 2.32 3ibfA1 VAL 86 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 3ibfA1 VAL 86 HG23 0.07 -0.00 0.03 -0.04 0.95 1.01 3ibfA1 ARG 87 H 0.13 0.54 0.29 -0.55 8.46 8.87 3ibfA1 ARG 87 HA -0.00 0.19 0.79 -0.75 4.34 4.56 3ibfA1 ARG 87 HB2 0.04 -0.06 0.34 -0.04 1.90 2.18 3ibfA1 ARG 87 HB3 -0.06 -0.01 0.12 -0.04 1.80 1.81 3ibfA1 ARG 87 HG2 -0.51 0.02 -0.08 -0.04 1.67 1.06 3ibfA1 ARG 87 HG3 -0.10 0.08 -0.00 -0.04 1.67 1.61 3ibfA1 ARG 87 HD2 -0.98 -0.12 -0.17 -0.04 3.22 1.91 3ibfA1 ARG 87 HD3 0.06 0.37 0.08 -0.04 3.22 3.69 3ibfA1 ASN 88 H 0.02 0.34 -0.08 -0.55 8.53 8.26 3ibfA1 ASN 88 HA 0.01 -0.05 0.42 -0.75 4.76 4.38 3ibfA1 ASN 88 HB2 0.01 0.07 0.12 -0.04 2.88 3.04 3ibfA1 ASN 88 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 3ibfA1 ASN 88 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 3ibfA1 ASN 88 HD22 0.01 -0.07 0.06 -0.04 7.74 7.69 3ibfA1 GLY 89 H 0.00 0.10 0.20 -0.55 8.43 8.18 3ibfA1 GLY 89 HA2 -0.00 -0.01 0.40 -0.51 4.01 3.89 3ibfA1 GLY 89 HA3 0.00 0.26 0.59 -0.51 4.01 4.35 3ibfA1 THR 90 H -0.00 0.52 -0.29 -0.55 8.28 7.96 3ibfA1 THR 90 HA -0.01 0.11 0.40 -0.75 4.39 4.13 3ibfA1 THR 90 HB -0.01 0.17 0.07 -0.04 4.32 4.51 3ibfA1 THR 90 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.03 3ibfA1 ASP 91 H -0.01 0.06 -0.22 -0.55 8.40 7.69 3ibfA1 ASP 91 HA -0.02 0.11 0.45 -0.75 4.63 4.41 3ibfA1 ASP 91 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.64 3ibfA1 ASP 91 HB3 -0.02 0.08 -0.02 -0.04 2.70 2.69 3ibfA1 LYS 92 H -0.01 0.09 -0.32 -0.55 8.42 7.63 3ibfA1 LYS 92 HA -0.00 0.07 0.43 -0.75 4.32 4.07 3ibfA1 LYS 92 HB2 -0.00 0.11 0.19 -0.04 1.87 2.13 3ibfA1 LYS 92 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 3ibfA1 LYS 92 HG2 -0.00 0.00 0.05 -0.04 1.46 1.47 3ibfA1 LYS 92 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 3ibfA1 LYS 92 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3ibfA1 LYS 92 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3ibfA1 LYS 92 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 3ibfA1 LYS 92 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3ibfA1 ASP 93 H -0.01 0.33 -0.22 -0.55 8.40 7.95 3ibfA1 ASP 93 HA -0.00 0.06 0.43 -0.75 4.63 4.37 3ibfA1 ASP 93 HB2 -0.01 0.09 0.18 -0.04 2.71 2.93 3ibfA1 ASP 93 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 3ibfA1 ALA 94 H -0.02 0.68 -0.02 -0.55 8.40 8.50 3ibfA1 ALA 94 HA -0.03 0.01 0.28 -0.75 4.34 3.85 3ibfA1 ALA 94 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 3ibfA1 GLU 95 H -0.01 0.52 -0.29 -0.55 8.60 8.28 3ibfA1 GLU 95 HA 0.03 0.03 0.42 -0.75 4.29 4.02 3ibfA1 GLU 95 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 3ibfA1 GLU 95 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 3ibfA1 GLU 95 HG2 0.04 -0.01 -0.17 -0.04 2.34 2.16 3ibfA1 GLU 95 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3ibfA1 ALA 96 H 0.02 0.49 -0.09 -0.55 8.40 8.27 3ibfA1 ALA 96 HA 0.04 0.01 0.41 -0.75 4.34 4.05 3ibfA1 ALA 96 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 3ibfA1 LEU 97 H 0.01 0.68 -0.20 -0.55 8.37 8.32 3ibfA1 LEU 97 HA 0.05 -0.01 0.37 -0.75 4.35 4.01 3ibfA1 LEU 97 HB2 -0.07 0.12 0.05 -0.04 1.64 1.70 3ibfA1 LEU 97 HB3 -0.25 -0.06 -0.08 -0.04 1.64 1.21 3ibfA1 LEU 97 HG -0.04 0.11 -0.03 -0.04 1.64 1.64 3ibfA1 LEU 97 HD13 -0.13 -0.03 -0.16 -0.04 0.93 0.57 3ibfA1 LEU 97 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 3ibfA1 PHE 98 H 0.15 0.48 -0.27 -0.55 8.34 8.14 3ibfA1 PHE 98 HA -0.04 -0.02 0.33 -0.75 4.62 4.12 3ibfA1 PHE 98 HB2 -0.06 0.05 0.11 -0.04 3.15 3.21 3ibfA1 PHE 98 HB3 -0.03 0.14 0.16 -0.04 3.06 3.30 3ibfA1 PHE 98 HD2 -0.04 -0.01 -0.16 -0.04 7.28 7.03 3ibfA1 PHE 98 HE2 -0.03 0.07 -0.12 -0.04 7.38 7.25 3ibfA1 PHE 98 HZ -0.02 0.04 0.03 -0.04 7.32 7.33 3ibfA1 LYS 99 H 0.14 0.48 -0.16 -0.55 8.42 8.32 3ibfA1 LYS 99 HA 0.00 0.04 0.47 -0.75 4.32 4.08 3ibfA1 LYS 99 HB2 0.05 0.11 0.17 -0.04 1.87 2.16 3ibfA1 LYS 99 HB3 0.03 -0.02 0.01 -0.04 1.79 1.76 3ibfA1 LYS 99 HG2 0.13 -0.02 0.02 -0.04 1.46 1.54 3ibfA1 LYS 99 HG3 0.14 0.11 0.04 -0.04 1.46 1.70 3ibfA1 LYS 99 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 3ibfA1 LYS 99 HD3 0.04 -0.00 -0.00 -0.04 1.68 1.68 3ibfA1 LYS 99 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 3ibfA1 LYS 99 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 3ibfA1 CYS 100 H 0.05 0.52 -0.06 -0.55 8.50 8.46 3ibfA1 CYS 100 HA -0.03 0.04 0.37 -0.75 4.58 4.21 3ibfA1 CYS 100 HB2 0.14 0.05 0.16 -0.04 2.97 3.28 3ibfA1 CYS 100 HB3 -0.07 -0.02 -0.06 -0.04 2.97 2.78 3ibfA1 PHE 101 H 0.30 0.61 -0.06 -0.55 8.34 8.64 3ibfA1 PHE 101 HA 0.03 0.04 0.40 -0.75 4.62 4.34 3ibfA1 PHE 101 HB2 -0.24 0.13 0.04 -0.04 3.15 3.04 3ibfA1 PHE 101 HB3 -0.22 -0.05 -0.08 -0.04 3.06 2.67 3ibfA1 PHE 101 HD2 -0.67 0.06 -0.03 -0.04 7.28 6.60 3ibfA1 PHE 101 HE2 -0.56 -0.01 -0.10 -0.04 7.38 6.66 3ibfA1 PHE 101 HZ -1.64 -0.02 -0.10 -0.04 7.32 5.52 3ibfA1 ARG 102 H -0.13 0.45 -0.29 -0.55 8.46 7.93 3ibfA1 ARG 102 HA -0.11 0.23 0.53 -0.75 4.34 4.24 3ibfA1 ARG 102 HB2 -0.64 0.09 0.22 -0.04 1.90 1.53 3ibfA1 ARG 102 HB3 -0.20 0.05 0.24 -0.04 1.80 1.85 3ibfA1 ARG 102 HG2 -0.11 -0.07 0.02 -0.04 1.67 1.47 3ibfA1 ARG 102 HG3 -0.09 -0.00 -0.08 -0.04 1.67 1.46 3ibfA1 ARG 102 HD2 -0.37 -0.05 0.13 -0.04 3.22 2.88 3ibfA1 ARG 102 HD3 -0.05 -0.06 0.06 -0.04 3.22 3.12 3ibfA1 SER 103 H -0.06 0.66 -0.09 -0.55 8.46 8.42 3ibfA1 SER 103 HA -0.04 -0.01 0.38 -0.75 4.49 4.06 3ibfA1 SER 103 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.99 3ibfA1 SER 103 HB3 -0.05 0.13 0.19 -0.04 3.93 4.17 3ibfA1 LEU 104 H -0.05 0.24 -0.44 -0.55 8.37 7.57 3ibfA1 LEU 104 HA -0.09 0.05 0.58 -0.75 4.35 4.13 3ibfA1 LEU 104 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 3ibfA1 LEU 104 HB3 -0.14 -0.04 -0.00 -0.04 1.64 1.42 3ibfA1 LEU 104 HG -0.19 0.14 -0.05 -0.04 1.64 1.50 3ibfA1 LEU 104 HD13 -0.44 -0.04 -0.09 -0.04 0.93 0.32 3ibfA1 LEU 104 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 3ibfA1 GLY 105 H -0.06 0.30 -0.18 -0.55 8.43 7.95 3ibfA1 GLY 105 HA2 -0.09 0.04 0.29 -0.51 4.01 3.74 3ibfA1 GLY 105 HA3 -0.17 0.13 0.92 -0.51 4.01 4.38 3ibfA1 PHE 106 H 0.06 0.46 0.23 -0.55 8.34 8.53 3ibfA1 PHE 106 HA -0.03 0.14 0.57 -0.75 4.62 4.54 3ibfA1 PHE 106 HB2 -0.01 0.06 -0.12 -0.04 3.15 3.04 3ibfA1 PHE 106 HB3 -0.02 -0.08 -0.28 -0.04 3.06 2.64 3ibfA1 PHE 106 HD2 -0.09 0.07 -0.33 -0.04 7.28 6.89 3ibfA1 PHE 106 HE2 -0.15 0.00 -0.31 -0.04 7.38 6.89 3ibfA1 PHE 106 HZ -0.03 0.01 -0.23 -0.04 7.32 7.02 3ibfA1 ASP 107 H 0.15 0.60 0.28 -0.55 8.40 8.89 3ibfA1 ASP 107 HA 0.03 0.13 0.73 -0.75 4.63 4.76 3ibfA1 ASP 107 HB2 0.09 -0.06 0.24 -0.04 2.71 2.94 3ibfA1 ASP 107 HB3 0.06 -0.01 0.11 -0.04 2.70 2.82 3ibfA1 VAL 108 H -0.05 0.31 -0.06 -0.55 8.24 7.88 3ibfA1 VAL 108 HA 0.01 0.29 0.93 -0.75 4.13 4.61 3ibfA1 VAL 108 HB -0.12 -0.05 -0.10 -0.04 2.12 1.80 3ibfA1 VAL 108 HG13 -0.64 0.05 0.03 -0.04 0.97 0.38 3ibfA1 VAL 108 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.71 3ibfA1 ILE 109 H 0.03 0.58 0.41 -0.55 8.25 8.72 3ibfA1 ILE 109 HA 0.03 0.14 0.85 -0.75 4.18 4.44 3ibfA1 ILE 109 HB -0.04 -0.03 0.10 -0.04 1.89 1.87 3ibfA1 ILE 109 HG12 0.02 0.07 -0.09 -0.04 1.49 1.46 3ibfA1 ILE 109 HG13 0.06 0.04 -0.41 -0.04 1.21 0.86 3ibfA1 ILE 109 HG23 -0.48 -0.01 -0.09 -0.04 0.93 0.31 3ibfA1 ILE 109 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.86 3ibfA1 VAL 110 H -0.20 0.19 0.15 -0.55 8.24 7.83 3ibfA1 VAL 110 HA -0.11 0.29 1.16 -0.75 4.13 4.71 3ibfA1 VAL 110 HB -0.19 -0.02 0.12 -0.04 2.12 1.99 3ibfA1 VAL 110 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 3ibfA1 VAL 110 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 3ibfA1 TYR 111 H 0.05 0.75 0.41 -0.55 8.29 8.95 3ibfA1 TYR 111 HA -0.01 0.15 0.91 -0.75 4.56 4.84 3ibfA1 TYR 111 HB2 0.01 -0.04 0.13 -0.04 3.06 3.11 3ibfA1 TYR 111 HB3 -0.00 -0.01 0.01 -0.04 2.98 2.94 3ibfA1 TYR 111 HD2 0.02 0.02 -0.05 -0.04 7.15 7.10 3ibfA1 TYR 111 HE2 0.04 0.02 -0.05 -0.04 6.85 6.82 3ibfA1 ASN 112 H 0.05 0.20 0.15 -0.55 8.53 8.38 3ibfA1 ASN 112 HA -0.00 0.25 1.07 -0.75 4.76 5.32 3ibfA1 ASN 112 HB2 -0.02 0.02 0.08 -0.04 2.88 2.92 3ibfA1 ASN 112 HB3 -0.03 -0.04 0.10 -0.04 2.79 2.78 3ibfA1 ASN 112 HD21 -0.07 0.04 -0.08 -0.04 7.03 6.88 3ibfA1 ASN 112 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 3ibfA1 ASP 113 H -0.07 0.38 0.29 -0.55 8.40 8.46 3ibfA1 ASP 113 HA -0.18 -0.04 0.42 -0.75 4.63 4.08 3ibfA1 ASP 113 HB2 -0.06 0.08 0.02 -0.04 2.71 2.71 3ibfA1 ASP 113 HB3 -0.12 0.08 0.23 -0.04 2.70 2.86 3ibfA1 CYS 114 H -0.04 0.06 -0.22 -0.55 8.50 7.75 3ibfA1 CYS 114 HA -0.01 0.16 0.61 -0.75 4.58 4.58 3ibfA1 CYS 114 HB2 0.00 -0.00 -0.06 -0.04 2.97 2.87 3ibfA1 CYS 114 HB3 -0.01 -0.07 -0.03 -0.04 2.97 2.82 3ibfA1 SER 115 H -0.01 0.14 0.22 -0.55 8.46 8.26 3ibfA1 SER 115 HA 0.00 -0.10 0.67 -0.75 4.49 4.31 3ibfA1 SER 115 HB2 0.00 0.02 0.20 -0.04 3.95 4.13 3ibfA1 SER 115 HB3 -0.00 0.20 0.16 -0.04 3.93 4.25 3ibfA1 CYS 116 H 0.02 0.17 0.13 -0.55 8.50 8.26 3ibfA1 CYS 116 HA 0.02 0.17 0.34 -0.75 4.58 4.36 3ibfA1 CYS 116 HB2 0.01 0.03 -0.01 -0.04 2.97 2.96 3ibfA1 CYS 116 HB3 0.01 0.13 -0.09 -0.04 2.97 2.97 3ibfA1 ALA 117 H 0.00 0.04 -0.14 -0.55 8.40 7.75 3ibfA1 ALA 117 HA 0.01 0.19 0.46 -0.75 4.34 4.24 3ibfA1 ALA 117 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 3ibfA1 LYS 118 H -0.01 -0.06 -0.29 -0.55 8.42 7.51 3ibfA1 LYS 118 HA -0.03 0.13 0.39 -0.75 4.32 4.05 3ibfA1 LYS 118 HB2 -0.02 0.00 0.14 -0.04 1.87 1.95 3ibfA1 LYS 118 HB3 -0.02 0.02 0.17 -0.04 1.79 1.92 3ibfA1 LYS 118 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 3ibfA1 LYS 118 HG3 -0.07 0.04 -0.22 -0.04 1.46 1.18 3ibfA1 LYS 118 HD2 -0.08 -0.04 0.09 -0.04 1.69 1.63 3ibfA1 LYS 118 HD3 -0.03 0.01 0.04 -0.04 1.68 1.66 3ibfA1 LYS 118 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 3ibfA1 LYS 118 HE3 -0.14 -0.00 -0.03 -0.04 2.99 2.77 3ibfA1 MET 119 H 0.00 0.43 -0.23 -0.55 8.47 8.13 3ibfA1 MET 119 HA -0.01 0.05 0.36 -0.75 4.52 4.16 3ibfA1 MET 119 HB2 0.04 0.06 -0.01 -0.04 2.15 2.20 3ibfA1 MET 119 HB3 0.06 0.03 -0.08 -0.04 2.03 2.00 3ibfA1 MET 119 HG2 0.03 -0.03 -0.08 -0.04 2.63 2.51 3ibfA1 MET 119 HG3 0.02 0.13 -0.12 -0.04 2.56 2.54 3ibfA1 MET 119 HE3 0.05 -0.02 -0.30 -0.04 2.10 1.79 3ibfA1 GLN 120 H 0.03 0.31 -0.37 -0.55 8.47 7.89 3ibfA1 GLN 120 HA 0.12 0.08 0.39 -0.75 4.36 4.20 3ibfA1 GLN 120 HB2 0.03 0.05 0.17 -0.04 2.15 2.36 3ibfA1 GLN 120 HB3 0.08 0.01 -0.03 -0.04 2.02 2.04 3ibfA1 GLN 120 HG2 0.05 0.05 0.02 -0.04 2.40 2.48 3ibfA1 GLN 120 HG3 0.04 -0.05 -0.02 -0.04 2.39 2.33 3ibfA1 GLN 120 HE21 0.09 0.18 -0.10 -0.04 6.97 7.10 3ibfA1 GLN 120 HE22 0.17 -0.01 -0.03 -0.04 7.69 7.77 3ibfA1 ASP 121 H -0.02 0.46 -0.21 -0.55 8.40 8.09 3ibfA1 ASP 121 HA -0.08 0.06 0.46 -0.75 4.63 4.31 3ibfA1 ASP 121 HB2 -0.04 0.05 0.11 -0.04 2.71 2.79 3ibfA1 ASP 121 HB3 -0.06 0.04 0.13 -0.04 2.70 2.77 3ibfA1 LEU 122 H -0.08 0.65 -0.03 -0.55 8.37 8.37 3ibfA1 LEU 122 HA -0.14 0.01 0.39 -0.75 4.35 3.86 3ibfA1 LEU 122 HB2 -0.13 0.07 0.18 -0.04 1.64 1.72 3ibfA1 LEU 122 HB3 -0.13 0.02 -0.07 -0.04 1.64 1.42 3ibfA1 LEU 122 HG -0.97 0.01 -0.01 -0.04 1.64 0.62 3ibfA1 LEU 122 HD13 -0.32 0.02 0.00 -0.04 0.93 0.60 3ibfA1 LEU 122 HD23 -0.55 -0.03 -0.10 -0.04 0.89 0.18 3ibfA1 LEU 123 H 0.04 0.52 -0.22 -0.55 8.37 8.16 3ibfA1 LEU 123 HA 0.28 0.03 0.43 -0.75 4.35 4.33 3ibfA1 LEU 123 HB2 0.23 0.07 0.14 -0.04 1.64 2.03 3ibfA1 LEU 123 HB3 0.48 0.13 0.02 -0.04 1.64 2.23 3ibfA1 LEU 123 HG 0.35 -0.07 -0.05 -0.04 1.64 1.83 3ibfA1 LEU 123 HD13 0.57 0.00 -0.07 -0.04 0.93 1.39 3ibfA1 LEU 123 HD23 0.16 0.03 -0.05 -0.04 0.89 0.99 3ibfA1 LYS 124 H -0.20 0.43 -0.23 -0.55 8.42 7.87 3ibfA1 LYS 124 HA -0.89 0.08 0.48 -0.75 4.32 3.24 3ibfA1 LYS 124 HB2 -0.53 0.13 0.16 -0.04 1.87 1.58 3ibfA1 LYS 124 HB3 -0.24 -0.04 0.17 -0.04 1.79 1.63 3ibfA1 LYS 124 HG2 -0.26 0.00 -0.11 -0.04 1.46 1.06 3ibfA1 LYS 124 HG3 -0.55 0.01 0.05 -0.04 1.46 0.93 3ibfA1 LYS 124 HD2 -0.12 -0.03 -0.02 -0.04 1.69 1.48 3ibfA1 LYS 124 HD3 -0.11 -0.04 -0.03 -0.04 1.68 1.46 3ibfA1 LYS 124 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3ibfA1 LYS 124 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 3ibfA1 LYS 125 H -0.13 0.75 0.03 -0.55 8.42 8.51 3ibfA1 LYS 125 HA -0.09 0.02 0.39 -0.75 4.32 3.90 3ibfA1 LYS 125 HB2 -0.05 0.07 0.14 -0.04 1.87 1.99 3ibfA1 LYS 125 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.66 3ibfA1 LYS 125 HG2 -0.08 0.15 0.10 -0.04 1.46 1.59 3ibfA1 LYS 125 HG3 -0.05 -0.08 -0.02 -0.04 1.46 1.28 3ibfA1 LYS 125 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 3ibfA1 LYS 125 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.57 3ibfA1 LYS 125 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 3ibfA1 LYS 125 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.86 3ibfA1 ALA 126 H -0.00 0.56 -0.15 -0.55 8.40 8.26 3ibfA1 ALA 126 HA 0.10 -0.05 0.33 -0.75 4.34 3.97 3ibfA1 ALA 126 HB3 0.23 0.01 0.06 -0.04 1.41 1.66 3ibfA1 SER 127 H -0.25 0.36 -0.56 -0.55 8.46 7.47 3ibfA1 SER 127 HA -0.29 0.00 0.44 -0.75 4.49 3.88 3ibfA1 SER 127 HB2 -0.78 0.08 -0.06 -0.04 3.95 3.15 3ibfA1 SER 127 HB3 -1.32 0.02 0.01 -0.04 3.93 2.60 3ibfA1 GLU 128 H -0.10 0.39 -0.31 -0.55 8.60 8.03 3ibfA1 GLU 128 HA -0.05 0.11 0.78 -0.75 4.29 4.37 3ibfA1 GLU 128 HB2 -0.06 0.00 0.12 -0.04 2.09 2.11 3ibfA1 GLU 128 HB3 -0.05 -0.12 0.14 -0.04 1.99 1.91 3ibfA1 GLU 128 HG2 -0.10 0.01 -0.02 -0.04 2.34 2.19 3ibfA1 GLU 128 HG3 -0.16 0.53 0.08 -0.04 2.34 2.75 3ibfA1 GLU 129 H 0.02 0.26 -0.29 -0.55 8.60 8.04 3ibfA1 GLU 129 HA -0.05 -0.01 0.42 -0.75 4.29 3.90 3ibfA1 GLU 129 HB2 -0.09 0.25 0.05 -0.04 2.09 2.26 3ibfA1 GLU 129 HB3 -0.26 -0.08 -0.00 -0.04 1.99 1.61 3ibfA1 GLU 129 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 3ibfA1 GLU 129 HG3 -0.01 0.08 -0.05 -0.04 2.34 2.32 3ibfA1 ASP 130 H -0.12 0.12 0.11 -0.55 8.40 7.95 3ibfA1 ASP 130 HA -0.00 0.16 0.81 -0.75 4.63 4.85 3ibfA1 ASP 130 HB2 -0.02 0.07 0.07 -0.04 2.71 2.79 3ibfA1 ASP 130 HB3 -0.04 -0.01 0.21 -0.04 2.70 2.82 3ibfA1 HIS 131 H 0.14 0.24 0.03 -0.55 8.41 8.29 3ibfA1 HIS 131 HA 0.03 0.12 0.69 -0.75 4.63 4.71 3ibfA1 HIS 131 HB2 0.01 0.10 -0.22 -0.04 3.26 3.11 3ibfA1 HIS 131 HB3 0.01 0.05 0.04 -0.04 3.20 3.24 3ibfA1 HIS 131 HD2 -0.01 0.13 -0.21 -0.04 6.97 6.83 3ibfA1 HIS 131 HE1 0.10 -0.09 -0.04 -0.04 7.75 7.67 3ibfA1 THR 132 H 0.06 0.01 -0.31 -0.55 8.28 7.49 3ibfA1 THR 132 HA 0.11 0.21 0.38 -0.75 4.39 4.33 3ibfA1 THR 132 HB 0.07 -0.05 0.03 -0.04 4.32 4.32 3ibfA1 THR 132 HG23 0.10 0.01 -0.02 -0.04 1.22 1.27 3ibfA1 ASN 133 H 0.08 0.04 -0.32 -0.55 8.53 7.79 3ibfA1 ASN 133 HA 0.31 0.25 0.81 -0.75 4.76 5.38 3ibfA1 ASN 133 HB2 0.07 0.01 0.05 -0.04 2.88 2.97 3ibfA1 ASN 133 HB3 0.11 -0.12 0.22 -0.04 2.79 2.97 3ibfA1 ASN 133 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 3ibfA1 ASN 133 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 3ibfA1 ALA 134 H 0.02 0.68 -0.40 -0.55 8.40 8.15 3ibfA1 ALA 134 HA -0.02 0.09 0.65 -0.75 4.34 4.30 3ibfA1 ALA 134 HB3 0.08 0.02 0.03 -0.04 1.41 1.51 3ibfA1 ALA 135 H -0.16 0.35 0.06 -0.55 8.40 8.11 3ibfA1 ALA 135 HA -1.09 0.12 0.63 -0.75 4.34 3.24 3ibfA1 ALA 135 HB3 -0.05 0.01 0.15 -0.04 1.41 1.47 3ibfA1 CYS 136 H -0.08 0.34 0.23 -0.55 8.50 8.45 3ibfA1 CYS 136 HA -0.07 0.16 0.48 -0.75 4.58 4.39 3ibfA1 CYS 136 HB2 -0.02 0.10 0.20 -0.04 2.97 3.21 3ibfA1 CYS 136 HB3 -0.11 0.09 -0.13 -0.04 2.97 2.79 3ibfA1 PHE 137 H 0.07 0.60 0.33 -0.55 8.34 8.79 3ibfA1 PHE 137 HA 0.05 0.13 0.90 -0.75 4.62 4.94 3ibfA1 PHE 137 HB2 -0.18 0.04 -0.08 -0.04 3.15 2.89 3ibfA1 PHE 137 HB3 -0.22 0.01 0.09 -0.04 3.06 2.89 3ibfA1 PHE 137 HD2 -0.34 -0.06 -0.06 -0.04 7.28 6.78 3ibfA1 PHE 137 HE2 -0.53 -0.08 -0.15 -0.04 7.38 6.59 3ibfA1 PHE 137 HZ -0.08 -0.09 -0.11 -0.04 7.32 7.00 3ibfA1 ALA 138 H -1.00 0.65 0.33 -0.55 8.40 7.83 3ibfA1 ALA 138 HA -0.63 0.24 0.96 -0.75 4.34 4.15 3ibfA1 ALA 138 HB3 -0.57 -0.01 -0.09 -0.04 1.41 0.70 3ibfA1 CYS 139 H -0.63 0.70 0.37 -0.55 8.50 8.40 3ibfA1 CYS 139 HA -0.42 0.18 0.97 -0.75 4.58 4.55 3ibfA1 CYS 139 HB2 -0.49 0.04 -0.10 -0.04 2.97 2.38 3ibfA1 CYS 139 HB3 -0.78 -0.02 0.06 -0.04 2.97 2.19 3ibfA1 ILE 140 H -0.18 0.84 0.39 -0.55 8.25 8.76 3ibfA1 ILE 140 HA -0.02 0.26 1.07 -0.75 4.18 4.73 3ibfA1 ILE 140 HB -0.27 -0.07 0.14 -0.04 1.89 1.64 3ibfA1 ILE 140 HG12 -0.54 0.03 -0.14 -0.04 1.49 0.80 3ibfA1 ILE 140 HG13 -0.56 -0.07 -0.49 -0.04 1.21 0.05 3ibfA1 ILE 140 HG23 -0.16 -0.00 -0.14 -0.04 0.93 0.58 3ibfA1 ILE 140 HD13 -1.47 -0.00 -0.17 -0.04 0.88 -0.79 3ibfA1 LEU 141 H 0.06 0.62 0.31 -0.55 8.37 8.82 3ibfA1 LEU 141 HA 0.04 0.17 1.07 -0.75 4.35 4.88 3ibfA1 LEU 141 HB2 0.09 -0.05 0.13 -0.04 1.64 1.77 3ibfA1 LEU 141 HB3 0.09 0.01 -0.04 -0.04 1.64 1.65 3ibfA1 LEU 141 HG 0.13 -0.03 -0.33 -0.04 1.64 1.37 3ibfA1 LEU 141 HD13 0.15 -0.00 -0.13 -0.04 0.93 0.90 3ibfA1 LEU 141 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 3ibfA1 LEU 142 H 0.03 0.78 0.36 -0.55 8.37 8.99 3ibfA1 LEU 142 HA 0.03 0.27 1.00 -0.75 4.35 4.89 3ibfA1 LEU 142 HB2 0.00 -0.11 0.33 -0.04 1.64 1.82 3ibfA1 LEU 142 HB3 0.00 0.01 0.12 -0.04 1.64 1.74 3ibfA1 LEU 142 HG -0.03 0.01 -0.18 -0.04 1.64 1.40 3ibfA1 LEU 142 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 3ibfA1 LEU 142 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 3ibfA1 SER 143 H 0.05 0.67 0.34 -0.55 8.46 8.97 3ibfA1 SER 143 HA 0.14 0.18 0.60 -0.75 4.49 4.65 3ibfA1 SER 143 HB2 0.14 0.05 -0.23 -0.04 3.95 3.87 3ibfA1 SER 143 HB3 0.17 -0.05 -0.11 -0.04 3.93 3.90 3ibfA1 HIS 144 H 0.26 0.18 0.24 -0.55 8.41 8.54 3ibfA1 HIS 144 HA -0.11 0.10 0.78 -0.75 4.63 4.66 3ibfA1 HIS 144 HB2 -0.56 -0.01 0.13 -0.04 3.26 2.77 3ibfA1 HIS 144 HB3 -0.68 0.05 0.01 -0.04 3.20 2.54 3ibfA1 HIS 144 HD2 -2.63 -0.02 -0.08 -0.04 6.97 4.19 3ibfA1 HIS 144 HE1 -0.21 -0.00 -0.06 -0.04 7.75 7.43 3ibfA1 GLY 145 H 0.10 0.16 0.31 -0.55 8.43 8.45 3ibfA1 GLY 145 HA2 0.28 0.12 0.88 -0.51 4.01 4.78 3ibfA1 GLY 145 HA3 0.13 0.17 0.37 -0.51 4.01 4.18 3ibfA1 GLU 146 H 0.11 0.73 0.27 -0.55 8.60 9.16 3ibfA1 GLU 146 HA 0.07 0.03 0.47 -0.75 4.29 4.10 3ibfA1 GLU 146 HB2 0.06 0.00 -0.13 -0.04 2.09 1.98 3ibfA1 GLU 146 HB3 0.06 -0.00 -0.03 -0.04 1.99 1.97 3ibfA1 GLU 146 HG2 0.22 0.10 -0.73 -0.04 2.34 1.89 3ibfA1 GLU 146 HG3 0.28 -0.02 -0.27 -0.04 2.34 2.29 3ibfA1 GLU 147 H 0.03 0.14 -0.05 -0.55 8.60 8.17 3ibfA1 GLU 147 HA 0.02 0.00 0.49 -0.75 4.29 4.04 3ibfA1 GLU 147 HB2 0.01 0.11 0.25 -0.04 2.09 2.42 3ibfA1 GLU 147 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 3ibfA1 GLU 147 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 3ibfA1 GLU 147 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.18 3ibfA1 ASN 148 H 0.01 0.11 0.24 -0.55 8.53 8.34 3ibfA1 ASN 148 HA -0.00 -0.03 0.42 -0.75 4.76 4.39 3ibfA1 ASN 148 HB2 -0.01 0.27 0.03 -0.04 2.88 3.13 3ibfA1 ASN 148 HB3 -0.01 -0.10 0.22 -0.04 2.79 2.85 3ibfA1 ASN 148 HD21 -0.01 0.04 0.02 -0.04 7.03 7.03 3ibfA1 ASN 148 HD22 -0.01 -0.03 0.10 -0.04 7.74 7.75 3ibfA1 VAL 149 H 0.02 0.91 -0.16 -0.55 8.24 8.47 3ibfA1 VAL 149 HA -0.00 -0.04 1.03 -0.75 4.13 4.36 3ibfA1 VAL 149 HB -0.05 -0.00 -0.13 -0.04 2.12 1.89 3ibfA1 VAL 149 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 3ibfA1 VAL 149 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 3ibfA1 ILE 150 H 0.02 0.71 0.35 -0.55 8.25 8.78 3ibfA1 ILE 150 HA 0.14 0.22 1.06 -0.75 4.18 4.85 3ibfA1 ILE 150 HB 0.08 -0.04 -0.11 -0.04 1.89 1.78 3ibfA1 ILE 150 HG12 0.17 0.12 -0.04 -0.04 1.49 1.69 3ibfA1 ILE 150 HG13 0.14 0.04 -0.04 -0.04 1.21 1.31 3ibfA1 ILE 150 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 3ibfA1 ILE 150 HD13 0.10 -0.02 -0.18 -0.04 0.88 0.74 3ibfA1 TYR 151 H 0.36 0.68 0.33 -0.55 8.29 9.10 3ibfA1 TYR 151 HA 0.13 0.08 1.00 -0.75 4.56 5.01 3ibfA1 TYR 151 HB2 0.25 0.07 0.26 -0.04 3.06 3.60 3ibfA1 TYR 151 HB3 0.53 0.13 0.04 -0.04 2.98 3.63 3ibfA1 TYR 151 HD2 0.14 0.04 -0.26 -0.04 7.15 7.03 3ibfA1 TYR 151 HE2 -0.01 0.00 -0.20 -0.04 6.85 6.61 3ibfA1 GLY 152 H 0.11 0.46 0.23 -0.55 8.43 8.68 3ibfA1 GLY 152 HA2 0.08 0.25 0.59 -0.51 4.01 4.42 3ibfA1 GLY 152 HA3 0.07 -0.23 0.19 -0.51 4.01 3.53 3ibfA1 LYS 153 H -0.01 0.23 0.26 -0.55 8.42 8.34 3ibfA1 LYS 153 HA -0.03 0.23 0.78 -0.75 4.32 4.55 3ibfA1 LYS 153 HB2 -0.16 0.14 0.27 -0.04 1.87 2.07 3ibfA1 LYS 153 HB3 -0.22 0.05 -0.04 -0.04 1.79 1.53 3ibfA1 LYS 153 HG2 -0.03 -0.18 -0.12 -0.04 1.46 1.10 3ibfA1 LYS 153 HG3 -0.00 -0.06 -0.25 -0.04 1.46 1.11 3ibfA1 LYS 153 HD2 -0.07 0.31 -0.09 -0.04 1.69 1.79 3ibfA1 LYS 153 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 3ibfA1 LYS 153 HE2 -0.08 0.18 0.04 -0.04 2.99 3.09 3ibfA1 LYS 153 HE3 -0.05 0.01 0.03 -0.04 2.99 2.94 3ibfA1 ASP 154 H 0.06 -0.11 0.02 -0.55 8.40 7.82 3ibfA1 ASP 154 HA 0.08 0.21 0.83 -0.75 4.63 4.99 3ibfA1 ASP 154 HB2 0.03 0.11 0.17 -0.04 2.71 2.97 3ibfA1 ASP 154 HB3 0.03 0.03 0.05 -0.04 2.70 2.76 3ibfA1 GLY 155 H 0.13 0.18 -0.30 -0.55 8.43 7.89 3ibfA1 GLY 155 HA2 0.02 0.14 0.20 -0.51 4.01 3.87 3ibfA1 GLY 155 HA3 -0.01 0.13 0.55 -0.51 4.01 4.17 3ibfA1 VAL 156 H -0.12 0.28 0.16 -0.55 8.24 8.01 3ibfA1 VAL 156 HA -0.24 0.17 1.09 -0.75 4.13 4.41 3ibfA1 VAL 156 HB -0.28 0.06 -0.10 -0.04 2.12 1.75 3ibfA1 VAL 156 HG13 -1.12 -0.00 -0.29 -0.04 0.97 -0.49 3ibfA1 VAL 156 HG23 -0.15 -0.00 -0.12 -0.04 0.95 0.64 3ibfA1 THR 157 H -0.06 0.80 0.33 -0.55 8.28 8.80 3ibfA1 THR 157 HA -0.03 0.21 0.85 -0.75 4.39 4.67 3ibfA1 THR 157 HB -0.00 -0.07 -0.10 -0.04 4.32 4.11 3ibfA1 THR 157 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 3ibfA1 PRO 158 HA -0.02 0.25 0.75 -0.51 4.44 4.91 3ibfA1 PRO 158 HB2 -0.03 -0.13 0.10 -0.04 2.28 2.18 3ibfA1 PRO 158 HB3 -0.03 0.12 0.14 -0.04 2.02 2.21 3ibfA1 PRO 158 HG2 -0.03 0.08 0.08 -0.04 2.03 2.12 3ibfA1 PRO 158 HG3 -0.03 0.10 0.04 -0.04 2.03 2.10 3ibfA1 PRO 158 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 3ibfA1 PRO 158 HD3 -0.03 0.19 0.22 -0.04 3.65 3.99 3ibfA1 ILE 159 H -0.02 0.51 0.27 -0.55 8.25 8.46 3ibfA1 ILE 159 HA -0.01 0.08 0.38 -0.75 4.18 3.87 3ibfA1 ILE 159 HB -0.03 0.03 0.07 -0.04 1.89 1.92 3ibfA1 ILE 159 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 3ibfA1 ILE 159 HG13 0.01 -0.05 -0.14 -0.04 1.21 1.00 3ibfA1 ILE 159 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.67 3ibfA1 ILE 159 HD13 0.02 0.02 -0.18 -0.04 0.88 0.69 3ibfA1 LYS 160 H -0.05 0.18 -0.08 -0.55 8.42 7.91 3ibfA1 LYS 160 HA -0.10 0.08 0.30 -0.75 4.32 3.85 3ibfA1 LYS 160 HB2 -0.05 0.02 0.10 -0.04 1.87 1.89 3ibfA1 LYS 160 HB3 -0.05 0.01 -0.00 -0.04 1.79 1.71 3ibfA1 LYS 160 HG2 -0.07 0.01 -0.06 -0.04 1.46 1.31 3ibfA1 LYS 160 HG3 -0.06 0.02 0.04 -0.04 1.46 1.42 3ibfA1 LYS 160 HD2 -0.04 0.00 0.00 -0.04 1.69 1.62 3ibfA1 LYS 160 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 3ibfA1 LYS 160 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 3ibfA1 LYS 160 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 3ibfA1 ASP 161 H -0.05 0.23 -0.64 -0.55 8.40 7.39 3ibfA1 ASP 161 HA -0.13 0.11 0.51 -0.75 4.63 4.36 3ibfA1 ASP 161 HB2 -0.03 0.20 0.09 -0.04 2.71 2.92 3ibfA1 ASP 161 HB3 -0.06 0.00 -0.02 -0.04 2.70 2.59 3ibfA1 LEU 162 H -0.03 0.31 -0.14 -0.55 8.37 7.96 3ibfA1 LEU 162 HA 0.14 0.08 0.45 -0.75 4.35 4.27 3ibfA1 LEU 162 HB2 0.04 0.10 0.12 -0.04 1.64 1.85 3ibfA1 LEU 162 HB3 0.19 -0.00 -0.08 -0.04 1.64 1.71 3ibfA1 LEU 162 HG 0.05 0.04 -0.10 -0.04 1.64 1.59 3ibfA1 LEU 162 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 3ibfA1 LEU 162 HD23 0.12 -0.01 -0.21 -0.04 0.89 0.75 3ibfA1 THR 163 H -0.11 0.40 -0.10 -0.55 8.28 7.92 3ibfA1 THR 163 HA 0.10 0.15 0.44 -0.75 4.39 4.33 3ibfA1 THR 163 HB -0.49 0.02 -0.06 -0.04 4.32 3.75 3ibfA1 THR 163 HG23 -1.19 0.01 -0.10 -0.04 1.22 -0.09 3ibfA1 ALA 164 H -0.11 0.33 -0.32 -0.55 8.40 7.74 3ibfA1 ALA 164 HA -0.04 -0.02 0.30 -0.75 4.34 3.82 3ibfA1 ALA 164 HB3 -0.16 0.06 0.07 -0.04 1.41 1.34 3ibfA1 HIS 165 H -0.21 0.21 -0.54 -0.55 8.41 7.32 3ibfA1 HIS 165 HA -0.15 0.02 0.30 -0.75 4.63 4.04 3ibfA1 HIS 165 HB2 -0.44 0.08 -0.09 -0.04 3.26 2.78 3ibfA1 HIS 165 HB3 -0.51 0.07 0.00 -0.04 3.20 2.72 3ibfA1 HIS 165 HD2 0.04 0.05 -0.04 -0.04 6.97 6.98 3ibfA1 HIS 165 HE1 -0.05 -0.08 -0.01 -0.04 7.75 7.58 3ibfA1 PHE 166 H 0.25 0.43 -0.48 -0.55 8.34 7.99 3ibfA1 PHE 166 HA -0.02 0.22 0.62 -0.75 4.62 4.69 3ibfA1 PHE 166 HB2 0.15 0.04 -0.02 -0.04 3.15 3.27 3ibfA1 PHE 166 HB3 0.01 -0.02 0.06 -0.04 3.06 3.08 3ibfA1 PHE 166 HD2 -0.09 0.06 -0.04 -0.04 7.28 7.16 3ibfA1 PHE 166 HE2 -0.39 0.03 -0.16 -0.04 7.38 6.82 3ibfA1 PHE 166 HZ -0.14 -0.08 -0.06 -0.04 7.32 7.00 3ibfA1 ARG 167 H 0.05 0.52 -0.31 -0.55 8.46 8.16 3ibfA1 ARG 167 HA 0.07 0.01 0.35 -0.75 4.34 4.02 3ibfA1 ARG 167 HB2 0.00 0.13 0.01 -0.04 1.90 2.00 3ibfA1 ARG 167 HB3 0.01 -0.16 0.01 -0.04 1.80 1.62 3ibfA1 ARG 167 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 3ibfA1 ARG 167 HG3 0.01 0.07 0.07 -0.04 1.67 1.79 3ibfA1 ARG 167 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.11 3ibfA1 ARG 167 HD3 -0.03 0.09 0.04 -0.04 3.22 3.28 3ibfA1 GLY 168 H 0.04 0.11 0.14 -0.55 8.43 8.18 3ibfA1 GLY 168 HA2 0.04 0.16 0.33 -0.51 4.01 4.02 3ibfA1 GLY 168 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 3ibfA1 ASP 169 H 0.01 0.05 -0.29 -0.55 8.40 7.62 3ibfA1 ASP 169 HA 0.01 0.13 0.50 -0.75 4.63 4.52 3ibfA1 ASP 169 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 3ibfA1 ASP 169 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 3ibfA1 ARG 170 H 0.00 0.53 -0.61 -0.55 8.46 7.83 3ibfA1 ARG 170 HA -0.02 0.09 0.77 -0.75 4.34 4.42 3ibfA1 ARG 170 HB2 -0.03 0.12 -0.14 -0.04 1.90 1.81 3ibfA1 ARG 170 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.86 3ibfA1 ARG 170 HG2 -0.01 0.07 -0.13 -0.04 1.67 1.55 3ibfA1 ARG 170 HG3 -0.01 -0.22 -0.61 -0.04 1.67 0.79 3ibfA1 ARG 170 HD2 -0.03 0.19 -0.10 -0.04 3.22 3.25 3ibfA1 ARG 170 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 3ibfA1 CYS 171 H -0.00 0.17 -0.17 -0.55 8.50 7.95 3ibfA1 CYS 171 HA -0.03 0.19 0.66 -0.75 4.58 4.65 3ibfA1 CYS 171 HB2 -0.13 0.26 -0.05 -0.04 2.97 3.01 3ibfA1 CYS 171 HB3 0.00 0.04 0.05 -0.04 2.97 3.03 3ibfA1 LYS 172 H 0.01 0.19 0.03 -0.55 8.42 8.09 3ibfA1 LYS 172 HA 0.02 0.13 0.45 -0.75 4.32 4.18 3ibfA1 LYS 172 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 3ibfA1 LYS 172 HB3 0.03 0.01 0.03 -0.04 1.79 1.83 3ibfA1 LYS 172 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 3ibfA1 LYS 172 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3ibfA1 LYS 172 HD2 0.02 0.08 0.08 -0.04 1.69 1.83 3ibfA1 LYS 172 HD3 0.01 -0.02 0.01 -0.04 1.68 1.65 3ibfA1 LYS 172 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 3ibfA1 LYS 172 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 3ibfA1 THR 173 H 0.05 0.15 -0.21 -0.55 8.28 7.72 3ibfA1 THR 173 HA 0.06 0.15 0.46 -0.75 4.39 4.31 3ibfA1 THR 173 HB 0.12 -0.06 -0.02 -0.04 4.32 4.31 3ibfA1 THR 173 HG23 0.06 -0.01 0.05 -0.04 1.22 1.28 3ibfA1 LEU 174 H 0.02 0.40 -0.38 -0.55 8.37 7.87 3ibfA1 LEU 174 HA -0.02 0.25 0.74 -0.75 4.35 4.57 3ibfA1 LEU 174 HB2 -0.01 0.12 0.01 -0.04 1.64 1.72 3ibfA1 LEU 174 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 3ibfA1 LEU 174 HG -0.34 -0.10 -0.24 -0.04 1.64 0.92 3ibfA1 LEU 174 HD13 -0.28 -0.01 -0.08 -0.04 0.93 0.53 3ibfA1 LEU 174 HD23 -0.13 0.04 -0.18 -0.04 0.89 0.58 3ibfA1 LEU 175 H 0.04 0.25 -0.18 -0.55 8.37 7.93 3ibfA1 LEU 175 HA 0.05 -0.08 0.45 -0.75 4.35 4.01 3ibfA1 LEU 175 HB2 0.04 0.06 0.24 -0.04 1.64 1.93 3ibfA1 LEU 175 HB3 0.05 0.06 0.17 -0.04 1.64 1.87 3ibfA1 LEU 175 HG 0.05 -0.01 -0.09 -0.04 1.64 1.55 3ibfA1 LEU 175 HD13 0.04 -0.00 0.08 -0.04 0.93 1.01 3ibfA1 LEU 175 HD23 0.03 -0.01 0.02 -0.04 0.89 0.90 3ibfA1 GLU 176 H 0.07 0.06 0.24 -0.55 8.60 8.43 3ibfA1 GLU 176 HA 0.13 -0.08 0.35 -0.75 4.29 3.93 3ibfA1 GLU 176 HB2 0.10 0.36 0.28 -0.04 2.09 2.79 3ibfA1 GLU 176 HB3 0.13 -0.06 0.22 -0.04 1.99 2.23 3ibfA1 GLU 176 HG2 0.07 -0.06 -0.00 -0.04 2.34 2.31 3ibfA1 GLU 176 HG3 0.07 -0.04 -0.37 -0.04 2.34 1.96 3ibfA1 LYS 177 H 0.04 0.55 -0.13 -0.55 8.42 8.32 3ibfA1 LYS 177 HA -0.04 0.16 0.92 -0.75 4.32 4.60 3ibfA1 LYS 177 HB2 -0.04 0.04 0.01 -0.04 1.87 1.84 3ibfA1 LYS 177 HB3 -0.12 0.10 0.04 -0.04 1.79 1.76 3ibfA1 LYS 177 HG2 -0.13 0.06 0.00 -0.04 1.46 1.35 3ibfA1 LYS 177 HG3 0.00 -0.04 -0.38 -0.04 1.46 1.00 3ibfA1 LYS 177 HD2 -0.06 -0.06 0.01 -0.04 1.69 1.54 3ibfA1 LYS 177 HD3 -0.23 -0.00 -0.21 -0.04 1.68 1.19 3ibfA1 LYS 177 HE2 -0.57 -0.04 0.04 -0.04 2.99 2.39 3ibfA1 LYS 177 HE3 0.02 -0.14 -0.04 -0.04 2.99 2.79 3ibfA1 PRO 178 HA -0.21 0.01 0.61 -0.51 4.44 4.34 3ibfA1 PRO 178 HB2 -0.21 -0.03 -0.03 -0.04 2.28 1.96 3ibfA1 PRO 178 HB3 -0.72 -0.02 0.07 -0.04 2.02 1.32 3ibfA1 PRO 178 HG2 -0.22 -0.00 0.13 -0.04 2.03 1.90 3ibfA1 PRO 178 HG3 -0.48 -0.01 0.05 -0.04 2.03 1.56 3ibfA1 PRO 178 HD2 -0.30 0.43 0.36 -0.04 3.68 4.14 3ibfA1 PRO 178 HD3 -1.29 0.06 0.16 -0.04 3.65 2.54 3ibfA1 LYS 179 H -0.02 0.16 0.16 -0.55 8.42 8.18 3ibfA1 LYS 179 HA 0.01 0.19 0.87 -0.75 4.32 4.63 3ibfA1 LYS 179 HB2 0.15 -0.08 0.14 -0.04 1.87 2.05 3ibfA1 LYS 179 HB3 0.19 -0.04 -0.02 -0.04 1.79 1.88 3ibfA1 LYS 179 HG2 0.07 0.00 -0.11 -0.04 1.46 1.38 3ibfA1 LYS 179 HG3 0.04 0.16 -0.37 -0.04 1.46 1.24 3ibfA1 LYS 179 HD2 0.22 -0.11 -0.06 -0.04 1.69 1.70 3ibfA1 LYS 179 HD3 0.14 0.07 -0.04 -0.04 1.68 1.81 3ibfA1 LYS 179 HE2 0.09 -0.13 0.01 -0.04 2.99 2.93 3ibfA1 LYS 179 HE3 0.10 -0.04 -0.03 -0.04 2.99 2.98 3ibfA1 LEU 180 H -0.21 0.77 0.29 -0.55 8.37 8.68 3ibfA1 LEU 180 HA -0.07 0.15 1.01 -0.75 4.35 4.68 3ibfA1 LEU 180 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.64 3ibfA1 LEU 180 HB3 -0.19 -0.02 -0.01 -0.04 1.64 1.38 3ibfA1 LEU 180 HG -0.03 0.07 -0.19 -0.04 1.64 1.45 3ibfA1 LEU 180 HD13 0.16 -0.00 -0.11 -0.04 0.93 0.94 3ibfA1 LEU 180 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 3ibfA1 PHE 181 H -0.04 0.24 0.17 -0.55 8.34 8.16 3ibfA1 PHE 181 HA -0.06 0.34 1.02 -0.75 4.62 5.17 3ibfA1 PHE 181 HB2 -0.09 -0.02 0.08 -0.04 3.15 3.09 3ibfA1 PHE 181 HB3 -0.04 -0.05 -0.08 -0.04 3.06 2.84 3ibfA1 PHE 181 HD2 -0.04 0.00 -0.23 -0.04 7.28 6.98 3ibfA1 PHE 181 HE2 -0.00 0.03 -0.21 -0.04 7.38 7.16 3ibfA1 PHE 181 HZ -0.37 0.08 -0.12 -0.04 7.32 6.86 3ibfA1 PHE 182 H 0.21 0.71 0.33 -0.55 8.34 9.04 3ibfA1 PHE 182 HA 0.02 0.16 0.88 -0.75 4.62 4.92 3ibfA1 PHE 182 HB2 -0.14 -0.05 0.20 -0.04 3.15 3.12 3ibfA1 PHE 182 HB3 -0.03 0.01 -0.00 -0.04 3.06 2.99 3ibfA1 PHE 182 HD2 -0.07 0.05 -0.12 -0.04 7.28 7.11 3ibfA1 PHE 182 HE2 0.04 0.02 -0.11 -0.04 7.38 7.29 3ibfA1 PHE 182 HZ 0.07 0.04 -0.10 -0.04 7.32 7.29 3ibfA1 ILE 183 H 0.08 0.24 0.07 -0.55 8.25 8.10 3ibfA1 ILE 183 HA 0.09 0.20 1.16 -0.75 4.18 4.88 3ibfA1 ILE 183 HB 0.05 0.01 0.09 -0.04 1.89 2.00 3ibfA1 ILE 183 HG12 0.06 -0.03 -0.11 -0.04 1.49 1.37 3ibfA1 ILE 183 HG13 0.11 0.01 -0.18 -0.04 1.21 1.11 3ibfA1 ILE 183 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.71 3ibfA1 ILE 183 HD13 0.09 -0.03 -0.31 -0.04 0.88 0.59 3ibfA1 GLN 184 H 0.06 0.80 0.25 -0.55 8.47 9.03 3ibfA1 GLN 184 HA 0.05 0.15 0.86 -0.75 4.36 4.67 3ibfA1 GLN 184 HB2 0.04 0.00 0.02 -0.04 2.15 2.17 3ibfA1 GLN 184 HB3 0.03 0.02 0.22 -0.04 2.02 2.25 3ibfA1 GLN 184 HG2 0.01 -0.05 0.05 -0.04 2.40 2.37 3ibfA1 GLN 184 HG3 0.02 -0.02 0.08 -0.04 2.39 2.43 3ibfA1 GLN 184 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.87 3ibfA1 GLN 184 HE22 0.02 -0.01 -0.21 -0.04 7.69 7.44 3ibfA1 ALA 185 H 0.05 0.40 0.01 -0.55 8.40 8.31 3ibfA1 ALA 185 HA 0.05 0.35 0.65 -0.75 4.34 4.64 3ibfA1 ALA 185 HB3 0.09 -0.03 -0.29 -0.04 1.41 1.14 3ibfA1 CYS 186 H 0.07 -0.04 0.22 -0.55 8.50 8.20 3ibfA1 CYS 186 HA 0.03 0.13 0.63 -0.75 4.58 4.62 3ibfA1 CYS 186 HB2 0.04 0.33 0.21 -0.04 2.97 3.52 3ibfA1 CYS 186 HB3 0.02 0.04 0.23 -0.04 2.97 3.22 3ibfA1 ARG 187 H 0.03 0.12 0.20 -0.55 8.46 8.25 3ibfA1 ARG 187 HA 0.04 0.15 0.52 -0.75 4.34 4.29 3ibfA1 ARG 187 HB2 0.02 0.03 -0.00 -0.04 1.90 1.91 3ibfA1 ARG 187 HB3 0.02 -0.06 0.11 -0.04 1.80 1.82 3ibfA1 ARG 187 HG2 0.03 0.06 -0.27 -0.04 1.67 1.46 3ibfA1 ARG 187 HG3 0.03 0.08 -0.31 -0.04 1.67 1.43 3ibfA1 ARG 187 HD2 0.02 0.06 -0.05 -0.04 3.22 3.21 3ibfA1 ARG 187 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 3ibfA1 GLY 188 H 0.02 0.21 0.23 -0.55 8.43 8.34 3ibfA1 GLY 188 HA2 0.01 0.06 0.41 -0.51 4.01 3.99 3ibfA1 GLY 188 HA3 0.01 0.06 0.48 -0.51 4.01 4.05 3ibfA1 THR 189 H 0.00 0.10 0.21 -0.55 8.28 8.04 3ibfA1 THR 189 HA -0.00 0.26 1.00 -0.75 4.39 4.90 3ibfA1 THR 189 HB -0.01 0.04 0.14 -0.04 4.32 4.45 3ibfA1 THR 189 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 3ibfA1 GLU 190 H 0.00 -0.07 0.08 -0.55 8.60 8.06 3ibfA1 GLU 190 HA 0.00 0.08 0.50 -0.75 4.29 4.12 3ibfA1 GLU 190 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 3ibfA1 GLU 190 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 3ibfA1 GLU 190 HG2 0.00 0.05 0.05 -0.04 2.34 2.41 3ibfA1 GLU 190 HG3 0.00 -0.12 0.09 -0.04 2.34 2.28 3ibfA1 LEU 191 H 0.00 0.16 0.20 -0.55 8.37 8.18 3ibfA1 LEU 191 HA 0.00 0.19 0.91 -0.75 4.35 4.70 3ibfA1 LEU 191 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 3ibfA1 LEU 191 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 3ibfA1 LEU 191 HG -0.00 0.06 -0.05 -0.04 1.64 1.60 3ibfA1 LEU 191 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 3ibfA1 LEU 191 HD23 -0.00 0.04 -0.15 -0.04 0.89 0.74 3ibfA1 ASP 192 H 0.00 0.20 0.09 -0.55 8.40 8.15 3ibfA1 ASP 192 HA 0.00 0.08 0.69 -0.75 4.63 4.64 3ibfA1 ASP 192 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 3ibfA1 ASP 192 HB3 0.01 0.04 0.15 -0.04 2.70 2.85 3ibfA1 ASP 193 H 0.00 0.19 0.18 -0.55 8.40 8.22 3ibfA1 ASP 193 HA 0.00 0.09 0.46 -0.75 4.63 4.43 3ibfA1 ASP 193 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 3ibfA1 ASP 193 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 3ibfA1 GLY 194 H 0.00 -0.05 -0.13 -0.55 8.43 7.71 3ibfA1 GLY 194 HA2 0.00 -0.01 0.27 -0.51 4.01 3.77 3ibfA1 GLY 194 HA3 0.00 0.18 0.58 -0.51 4.01 4.26 3ibfA1 ILE 195 H 0.00 0.29 0.19 -0.55 8.25 8.18 3ibfA1 ILE 195 HA 0.00 0.13 0.54 -0.75 4.18 4.10 3ibfA1 ILE 195 HB 0.00 0.10 -0.17 -0.04 1.89 1.79 3ibfA1 ILE 195 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 3ibfA1 ILE 195 HG13 0.00 0.02 -0.08 -0.04 1.21 1.10 3ibfA1 ILE 195 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 3ibfA1 ILE 195 HD13 0.00 0.00 0.08 -0.04 0.88 0.93 3ibfA1 GLN 196 H 0.00 0.18 0.04 -0.55 8.47 8.15 3ibfA1 GLN 196 HA 0.00 0.06 0.20 -0.75 4.36 3.86 3ibfA1 GLN 196 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 3ibfA1 GLN 196 HB3 0.00 -0.05 -0.26 -0.04 2.02 1.67 3ibfA1 GLN 196 HG2 0.00 -0.04 -0.00 -0.04 2.40 2.32 3ibfA1 GLN 196 HG3 0.00 0.33 0.34 -0.04 2.39 3.03 3ibfA1 GLN 196 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 3ibfA1 GLN 196 HE22 0.00 0.02 0.05 -0.04 7.69 7.72