============================================================================= 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 17.807 -25.931 19.158 -99.200 -91.000 TYR 4 0.840 21.617 -26.398 7.852 -99.200 -91.000 PHE 8 1.000 15.748 -32.773 1.712 -99.200 -91.000 PHE 22 1.000 46.555 -23.523 -12.871 -99.200 -91.000 PHE 42 1.000 34.846 -39.675 -7.430 -99.200 -91.000 PHE 45 1.000 33.624 -33.628 0.201 -99.200 -91.000 PHE 50 1.000 28.163 -34.133 -0.287 -99.200 -91.000 TYR 55 0.840 32.602 -30.898 -13.948 -99.200 -91.000 HIS 75 0.900 21.006 -28.489 -6.637 -99.200 -91.000 PHE 81 1.000 26.780 -27.126 -5.216 -99.200 -91.000 HIS 88 0.900 49.105 -22.247 -9.237 -99.200 -91.000 TYR 95 0.840 46.056 -17.313 -10.947 -99.200 -91.000 HIS 109 0.900 26.751 -18.104 -10.960 -99.200 -91.000 PHE 110 1.000 25.812 -22.920 -6.487 -99.200 -91.000 PHE 125 1.000 30.145 -22.651 -2.628 -99.200 -91.000 PHE 126 1.000 34.283 -28.795 2.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ibcA1 THR 57 HA -0.23 -0.02 0.20 -0.75 4.39 3.59 3ibcA1 THR 57 HB -0.22 0.02 0.06 -0.04 4.32 4.14 3ibcA1 THR 57 HG23 -0.07 0.01 0.05 -0.04 1.22 1.16 3ibcA1 TYR 58 H 0.00 0.07 0.12 -0.55 8.29 7.93 3ibcA1 TYR 58 HA -0.06 0.22 0.88 -0.75 4.56 4.85 3ibcA1 TYR 58 HB2 -0.02 -0.03 0.06 -0.04 3.06 3.03 3ibcA1 TYR 58 HB3 -0.02 -0.01 0.15 -0.04 2.98 3.05 3ibcA1 TYR 58 HD2 -0.02 0.02 0.02 -0.04 7.15 7.13 3ibcA1 TYR 58 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 3ibcA1 GLN 59 H 0.00 0.23 0.03 -0.55 8.47 8.19 3ibcA1 GLN 59 HA -0.01 0.16 0.86 -0.75 4.36 4.61 3ibcA1 GLN 59 HB2 0.06 0.08 -0.08 -0.04 2.15 2.16 3ibcA1 GLN 59 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 3ibcA1 GLN 59 HG2 0.09 0.03 -0.70 -0.04 2.40 1.79 3ibcA1 GLN 59 HG3 0.06 -0.08 -0.07 -0.04 2.39 2.27 3ibcA1 GLN 59 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 3ibcA1 GLN 59 HE22 0.06 0.01 -0.08 -0.04 7.69 7.63 3ibcA1 TYR 60 H 0.15 0.09 0.12 -0.55 8.29 8.09 3ibcA1 TYR 60 HA 0.05 0.09 0.51 -0.75 4.56 4.46 3ibcA1 TYR 60 HB2 0.03 -0.08 0.11 -0.04 3.06 3.09 3ibcA1 TYR 60 HB3 0.04 0.20 -0.02 -0.04 2.98 3.15 3ibcA1 TYR 60 HD2 0.03 0.06 0.09 -0.04 7.15 7.30 3ibcA1 TYR 60 HE2 0.03 0.01 -0.09 -0.04 6.85 6.76 3ibcA1 ASN 61 H 0.19 0.18 0.22 -0.55 8.53 8.57 3ibcA1 ASN 61 HA 0.12 -0.02 0.53 -0.75 4.76 4.64 3ibcA1 ASN 61 HB2 0.11 0.03 0.16 -0.04 2.88 3.14 3ibcA1 ASN 61 HB3 0.25 0.08 0.24 -0.04 2.79 3.31 3ibcA1 ASN 61 HD21 -0.29 0.12 -0.00 -0.04 7.03 6.82 3ibcA1 ASN 61 HD22 0.31 0.06 0.02 -0.04 7.74 8.09 3ibcA1 MET 62 H 0.12 0.12 0.20 -0.55 8.47 8.36 3ibcA1 MET 62 HA 0.17 0.26 0.77 -0.75 4.52 4.96 3ibcA1 MET 62 HB2 0.06 -0.05 0.11 -0.04 2.15 2.23 3ibcA1 MET 62 HB3 0.04 -0.00 0.20 -0.04 2.03 2.23 3ibcA1 MET 62 HG2 0.10 0.19 -0.11 -0.04 2.63 2.77 3ibcA1 MET 62 HG3 0.04 -0.06 0.01 -0.04 2.56 2.51 3ibcA1 MET 62 HE3 0.05 0.05 -0.31 -0.04 2.10 1.85 3ibcA1 ASN 63 H 0.19 0.06 -0.34 -0.55 8.53 7.90 3ibcA1 ASN 63 HA 0.05 0.15 0.70 -0.75 4.76 4.91 3ibcA1 ASN 63 HB2 -0.00 -0.06 0.06 -0.04 2.88 2.83 3ibcA1 ASN 63 HB3 -0.11 0.01 0.17 -0.04 2.79 2.83 3ibcA1 ASN 63 HD21 -0.09 -0.03 -0.03 -0.04 7.03 6.84 3ibcA1 ASN 63 HD22 -0.15 0.00 0.04 -0.04 7.74 7.59 3ibcA1 PHE 64 H 0.20 0.46 0.07 -0.55 8.34 8.51 3ibcA1 PHE 64 HA 0.01 0.06 0.66 -0.75 4.62 4.60 3ibcA1 PHE 64 HB2 0.01 0.09 -0.19 -0.04 3.15 3.01 3ibcA1 PHE 64 HB3 0.02 0.16 -0.19 -0.04 3.06 3.00 3ibcA1 PHE 64 HD2 0.03 -0.21 -0.51 -0.04 7.28 6.54 3ibcA1 PHE 64 HE2 0.05 0.05 -0.04 -0.04 7.38 7.39 3ibcA1 PHE 64 HZ 0.05 -0.06 -0.01 -0.04 7.32 7.25 3ibcA1 GLU 65 H 0.13 0.12 0.17 -0.55 8.60 8.47 3ibcA1 GLU 65 HA 0.04 0.01 0.42 -0.75 4.29 4.00 3ibcA1 GLU 65 HB2 0.08 0.02 0.19 -0.04 2.09 2.34 3ibcA1 GLU 65 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 3ibcA1 GLU 65 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 3ibcA1 GLU 65 HG3 0.03 0.00 0.11 -0.04 2.34 2.44 3ibcA1 LYS 66 H 0.13 0.55 0.04 -0.55 8.42 8.58 3ibcA1 LYS 66 HA 0.02 0.21 0.98 -0.75 4.32 4.77 3ibcA1 LYS 66 HB2 0.06 0.04 -0.07 -0.04 1.87 1.86 3ibcA1 LYS 66 HB3 0.04 -0.10 0.05 -0.04 1.79 1.73 3ibcA1 LYS 66 HG2 0.03 0.08 -0.11 -0.04 1.46 1.43 3ibcA1 LYS 66 HG3 0.05 -0.05 -0.16 -0.04 1.46 1.26 3ibcA1 LYS 66 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.64 3ibcA1 LYS 66 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 3ibcA1 LYS 66 HE2 0.05 -0.03 -0.09 -0.04 2.99 2.89 3ibcA1 LYS 66 HE3 0.07 0.00 -0.15 -0.04 2.99 2.87 3ibcA1 LEU 67 H -0.07 0.24 0.22 -0.55 8.37 8.20 3ibcA1 LEU 67 HA -0.13 0.13 0.61 -0.75 4.35 4.21 3ibcA1 LEU 67 HB2 -0.26 0.07 0.09 -0.04 1.64 1.50 3ibcA1 LEU 67 HB3 -0.38 0.18 0.01 -0.04 1.64 1.41 3ibcA1 LEU 67 HG -1.22 -0.06 -0.41 -0.04 1.64 -0.08 3ibcA1 LEU 67 HD13 -0.26 -0.02 0.01 -0.04 0.93 0.62 3ibcA1 LEU 67 HD23 -0.69 -0.02 -0.31 -0.04 0.89 -0.17 3ibcA1 GLY 68 H -0.04 0.13 0.14 -0.55 8.43 8.12 3ibcA1 GLY 68 HA2 0.13 -0.01 0.31 -0.51 4.01 3.94 3ibcA1 GLY 68 HA3 0.17 0.45 0.67 -0.51 4.01 4.78 3ibcA1 LYS 69 H 0.30 0.23 0.23 -0.55 8.42 8.63 3ibcA1 LYS 69 HA 0.17 0.18 0.82 -0.75 4.32 4.74 3ibcA1 LYS 69 HB2 0.25 -0.01 0.10 -0.04 1.87 2.17 3ibcA1 LYS 69 HB3 0.46 -0.00 0.14 -0.04 1.79 2.35 3ibcA1 LYS 69 HG2 0.20 -0.05 -0.31 -0.04 1.46 1.25 3ibcA1 LYS 69 HG3 0.16 0.13 0.06 -0.04 1.46 1.77 3ibcA1 LYS 69 HD2 0.23 0.01 -0.02 -0.04 1.69 1.86 3ibcA1 LYS 69 HD3 0.39 -0.01 -0.06 -0.04 1.68 1.96 3ibcA1 LYS 69 HE2 0.25 -0.03 -0.09 -0.04 2.99 3.08 3ibcA1 LYS 69 HE3 0.18 0.02 -0.05 -0.04 2.99 3.10 3ibcA1 CYS 70 H 0.03 0.53 0.06 -0.55 8.50 8.58 3ibcA1 CYS 70 HA -0.50 0.45 1.09 -0.75 4.58 4.87 3ibcA1 CYS 70 HB2 -0.61 0.03 -0.20 -0.04 2.97 2.14 3ibcA1 CYS 70 HB3 -0.15 -0.08 -0.11 -0.04 2.97 2.59 3ibcA1 ILE 71 H -0.37 0.69 0.37 -0.55 8.25 8.40 3ibcA1 ILE 71 HA 0.06 0.20 0.97 -0.75 4.18 4.66 3ibcA1 ILE 71 HB 0.07 -0.03 0.19 -0.04 1.89 2.08 3ibcA1 ILE 71 HG12 0.28 0.02 -0.08 -0.04 1.49 1.67 3ibcA1 ILE 71 HG13 0.25 0.06 -0.09 -0.04 1.21 1.39 3ibcA1 ILE 71 HG23 0.29 -0.02 -0.15 -0.04 0.93 1.00 3ibcA1 ILE 71 HD13 0.36 -0.01 -0.10 -0.04 0.88 1.09 3ibcA1 ILE 72 H 0.01 0.63 0.35 -0.55 8.25 8.69 3ibcA1 ILE 72 HA -0.09 0.23 1.12 -0.75 4.18 4.68 3ibcA1 ILE 72 HB -0.04 -0.02 0.10 -0.04 1.89 1.89 3ibcA1 ILE 72 HG12 -0.32 0.02 -0.19 -0.04 1.49 0.96 3ibcA1 ILE 72 HG13 -0.21 0.03 -0.47 -0.04 1.21 0.52 3ibcA1 ILE 72 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.59 3ibcA1 ILE 72 HD13 -0.13 0.00 -0.23 -0.04 0.88 0.48 3ibcA1 ILE 73 H 0.03 0.77 0.32 -0.55 8.25 8.83 3ibcA1 ILE 73 HA 0.13 0.14 0.98 -0.75 4.18 4.68 3ibcA1 ILE 73 HB 0.08 0.04 0.26 -0.04 1.89 2.23 3ibcA1 ILE 73 HG12 0.15 -0.03 -0.04 -0.04 1.49 1.53 3ibcA1 ILE 73 HG13 0.17 -0.02 -0.16 -0.04 1.21 1.16 3ibcA1 ILE 73 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 3ibcA1 ILE 73 HD13 0.10 0.00 -0.05 -0.04 0.88 0.89 3ibcA1 ASN 74 H 0.03 0.99 0.39 -0.55 8.53 9.40 3ibcA1 ASN 74 HA -0.00 0.25 1.06 -0.75 4.76 5.31 3ibcA1 ASN 74 HB2 -0.02 0.02 -0.08 -0.04 2.88 2.75 3ibcA1 ASN 74 HB3 -0.03 0.01 0.14 -0.04 2.79 2.87 3ibcA1 ASN 74 HD21 -0.03 -0.09 -0.17 -0.04 7.03 6.70 3ibcA1 ASN 74 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.64 3ibcA1 ASN 75 H 0.00 0.72 0.28 -0.55 8.53 8.99 3ibcA1 ASN 75 HA -0.17 -0.22 0.94 -0.75 4.76 4.55 3ibcA1 ASN 75 HB2 0.04 0.13 0.30 -0.04 2.88 3.31 3ibcA1 ASN 75 HB3 -0.57 0.02 -0.02 -0.04 2.79 2.18 3ibcA1 ASN 75 HD21 0.06 -0.05 0.05 -0.04 7.03 7.05 3ibcA1 ASN 75 HD22 0.15 0.36 0.13 -0.04 7.74 8.34 3ibcA1 LYS 76 H -0.18 0.02 0.29 -0.55 8.42 8.00 3ibcA1 LYS 76 HA 0.02 0.23 0.96 -0.75 4.32 4.78 3ibcA1 LYS 76 HB2 -0.03 0.01 -0.07 -0.04 1.87 1.74 3ibcA1 LYS 76 HB3 -0.05 0.00 0.09 -0.04 1.79 1.78 3ibcA1 LYS 76 HG2 0.01 0.01 -0.27 -0.04 1.46 1.16 3ibcA1 LYS 76 HG3 0.02 0.06 -0.10 -0.04 1.46 1.39 3ibcA1 LYS 76 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.53 3ibcA1 LYS 76 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.62 3ibcA1 LYS 76 HE2 0.01 0.05 -0.10 -0.04 2.99 2.91 3ibcA1 LYS 76 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.80 3ibcA1 ASN 77 H -0.23 0.03 0.19 -0.55 8.53 7.98 3ibcA1 ASN 77 HA 0.07 0.20 0.93 -0.75 4.76 5.21 3ibcA1 ASN 77 HB2 -0.07 -0.02 0.11 -0.04 2.88 2.86 3ibcA1 ASN 77 HB3 0.00 0.09 0.01 -0.04 2.79 2.86 3ibcA1 ASN 77 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.96 3ibcA1 ASN 77 HD22 -0.06 -0.01 0.05 -0.04 7.74 7.68 3ibcA1 PHE 78 H 0.32 0.28 0.08 -0.55 8.34 8.47 3ibcA1 PHE 78 HA 0.06 0.07 1.06 -0.75 4.62 5.05 3ibcA1 PHE 78 HB2 0.05 0.20 -0.00 -0.04 3.15 3.35 3ibcA1 PHE 78 HB3 0.08 0.04 0.11 -0.04 3.06 3.25 3ibcA1 PHE 78 HD2 0.13 0.20 -0.10 -0.04 7.28 7.47 3ibcA1 PHE 78 HE2 0.07 0.05 -0.20 -0.04 7.38 7.26 3ibcA1 PHE 78 HZ -0.03 -0.03 0.01 -0.04 7.32 7.23 3ibcA1 ASP 79 H 0.18 0.67 0.34 -0.55 8.40 9.04 3ibcA1 ASP 79 HA 0.07 0.02 0.44 -0.75 4.63 4.40 3ibcA1 ASP 79 HB2 0.11 0.17 0.29 -0.04 2.71 3.23 3ibcA1 ASP 79 HB3 0.07 -0.14 0.09 -0.04 2.70 2.67 3ibcA1 LYS 80 H 0.05 0.00 0.20 -0.55 8.42 8.12 3ibcA1 LYS 80 HA 0.04 0.12 0.37 -0.75 4.32 4.10 3ibcA1 LYS 80 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 3ibcA1 LYS 80 HB3 0.02 0.06 0.08 -0.04 1.79 1.92 3ibcA1 LYS 80 HG2 0.02 0.04 0.07 -0.04 1.46 1.55 3ibcA1 LYS 80 HG3 0.03 0.06 0.11 -0.04 1.46 1.62 3ibcA1 LYS 80 HD2 0.04 0.00 0.30 -0.04 1.69 1.99 3ibcA1 LYS 80 HD3 0.03 0.03 0.10 -0.04 1.68 1.79 3ibcA1 LYS 80 HE2 0.03 0.05 0.04 -0.04 2.99 3.07 3ibcA1 LYS 80 HE3 0.03 -0.02 0.04 -0.04 2.99 2.99 3ibcA1 VAL 81 H 0.05 -0.01 -0.26 -0.55 8.24 7.46 3ibcA1 VAL 81 HA 0.03 0.11 0.40 -0.75 4.13 3.91 3ibcA1 VAL 81 HB 0.03 0.00 0.07 -0.04 2.12 2.18 3ibcA1 VAL 81 HG13 0.05 -0.03 0.04 -0.04 0.97 0.99 3ibcA1 VAL 81 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 3ibcA1 THR 82 H 0.09 0.16 -0.20 -0.55 8.28 7.78 3ibcA1 THR 82 HA 0.11 0.02 0.28 -0.75 4.39 4.05 3ibcA1 THR 82 HB 0.23 -0.04 -0.02 -0.04 4.32 4.45 3ibcA1 THR 82 HG23 0.20 -0.01 -0.20 -0.04 1.22 1.17 3ibcA1 GLY 83 H 0.02 0.29 -0.58 -0.55 8.43 7.62 3ibcA1 GLY 83 HA2 -0.02 0.05 0.23 -0.51 4.01 3.75 3ibcA1 GLY 83 HA3 -0.03 0.06 0.36 -0.51 4.01 3.89 3ibcA1 MET 84 H -0.10 0.04 -0.48 -0.55 8.47 7.38 3ibcA1 MET 84 HA -0.40 0.11 0.73 -0.75 4.52 4.21 3ibcA1 MET 84 HB2 -0.58 -0.06 -0.02 -0.04 2.15 1.46 3ibcA1 MET 84 HB3 -1.17 0.02 -0.03 -0.04 2.03 0.80 3ibcA1 MET 84 HG2 -0.48 0.11 -0.21 -0.04 2.63 2.01 3ibcA1 MET 84 HG3 -1.49 -0.07 -0.08 -0.04 2.56 0.89 3ibcA1 MET 84 HE3 -1.06 0.00 0.03 -0.04 2.10 1.04 3ibcA1 GLY 85 H -0.21 0.09 0.10 -0.55 8.43 7.86 3ibcA1 GLY 85 HA2 0.02 0.08 0.36 -0.51 4.01 3.96 3ibcA1 GLY 85 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 3ibcA1 VAL 86 H 0.07 0.10 0.17 -0.55 8.24 8.04 3ibcA1 VAL 86 HA 0.21 0.25 0.78 -0.75 4.13 4.62 3ibcA1 VAL 86 HB 0.06 -0.03 0.19 -0.04 2.12 2.29 3ibcA1 VAL 86 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 3ibcA1 VAL 86 HG23 0.08 0.00 0.06 -0.04 0.95 1.05 3ibcA1 ARG 87 H 0.18 0.50 0.25 -0.55 8.46 8.83 3ibcA1 ARG 87 HA 0.00 0.14 0.57 -0.75 4.34 4.30 3ibcA1 ARG 87 HB2 0.06 -0.02 0.32 -0.04 1.90 2.22 3ibcA1 ARG 87 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.80 3ibcA1 ARG 87 HG2 -0.48 -0.00 -0.09 -0.04 1.67 1.05 3ibcA1 ARG 87 HG3 0.02 0.08 -0.02 -0.04 1.67 1.70 3ibcA1 ARG 87 HD2 -0.55 -0.12 -0.19 -0.04 3.22 2.32 3ibcA1 ARG 87 HD3 0.20 0.37 0.08 -0.04 3.22 3.83 3ibcA1 ASN 88 H 0.02 0.46 0.03 -0.55 8.53 8.50 3ibcA1 ASN 88 HA 0.01 -0.05 0.45 -0.75 4.76 4.42 3ibcA1 ASN 88 HB2 0.01 0.08 0.15 -0.04 2.88 3.08 3ibcA1 ASN 88 HB3 0.01 0.01 -0.00 -0.04 2.79 2.76 3ibcA1 ASN 88 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 3ibcA1 ASN 88 HD22 0.02 0.07 0.07 -0.04 7.74 7.86 3ibcA1 GLY 89 H -0.00 0.09 0.20 -0.55 8.43 8.18 3ibcA1 GLY 89 HA2 -0.00 0.00 0.40 -0.51 4.01 3.90 3ibcA1 GLY 89 HA3 -0.00 0.31 0.75 -0.51 4.01 4.56 3ibcA1 THR 90 H -0.00 0.51 -0.24 -0.55 8.28 7.99 3ibcA1 THR 90 HA -0.01 0.09 0.33 -0.75 4.39 4.05 3ibcA1 THR 90 HB -0.01 0.16 0.09 -0.04 4.32 4.52 3ibcA1 THR 90 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 3ibcA1 ASP 91 H -0.01 0.01 -0.32 -0.55 8.40 7.53 3ibcA1 ASP 91 HA -0.03 0.13 0.52 -0.75 4.63 4.49 3ibcA1 ASP 91 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.64 3ibcA1 ASP 91 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.68 3ibcA1 LYS 92 H -0.01 0.10 -0.20 -0.55 8.42 7.75 3ibcA1 LYS 92 HA -0.01 0.06 0.39 -0.75 4.32 4.01 3ibcA1 LYS 92 HB2 -0.01 -0.04 0.20 -0.04 1.87 1.99 3ibcA1 LYS 92 HB3 -0.00 0.07 -0.03 -0.04 1.79 1.79 3ibcA1 LYS 92 HG2 -0.01 0.00 0.07 -0.04 1.46 1.48 3ibcA1 LYS 92 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 3ibcA1 LYS 92 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 3ibcA1 LYS 92 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 3ibcA1 LYS 92 HE2 0.00 0.01 -0.10 -0.04 2.99 2.85 3ibcA1 LYS 92 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3ibcA1 ASP 93 H -0.01 0.28 -0.36 -0.55 8.40 7.77 3ibcA1 ASP 93 HA -0.00 0.09 0.45 -0.75 4.63 4.41 3ibcA1 ASP 93 HB2 -0.01 0.08 0.13 -0.04 2.71 2.87 3ibcA1 ASP 93 HB3 -0.02 -0.00 -0.05 -0.04 2.70 2.59 3ibcA1 ALA 94 H -0.02 0.52 -0.02 -0.55 8.40 8.33 3ibcA1 ALA 94 HA -0.03 0.00 0.28 -0.75 4.34 3.83 3ibcA1 ALA 94 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 3ibcA1 GLU 95 H -0.01 0.54 -0.31 -0.55 8.60 8.27 3ibcA1 GLU 95 HA 0.02 0.02 0.40 -0.75 4.29 3.97 3ibcA1 GLU 95 HB2 -0.02 0.08 0.10 -0.04 2.09 2.20 3ibcA1 GLU 95 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 3ibcA1 GLU 95 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 3ibcA1 GLU 95 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.25 3ibcA1 ALA 96 H 0.02 0.39 -0.18 -0.55 8.40 8.08 3ibcA1 ALA 96 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 3ibcA1 ALA 96 HB3 0.01 0.02 0.14 -0.04 1.41 1.55 3ibcA1 LEU 97 H 0.01 0.75 -0.09 -0.55 8.37 8.48 3ibcA1 LEU 97 HA 0.03 0.01 0.40 -0.75 4.35 4.03 3ibcA1 LEU 97 HB2 -0.08 0.05 0.01 -0.04 1.64 1.58 3ibcA1 LEU 97 HB3 -0.28 -0.03 -0.11 -0.04 1.64 1.18 3ibcA1 LEU 97 HG -0.06 0.02 -0.12 -0.04 1.64 1.45 3ibcA1 LEU 97 HD13 -0.16 -0.02 -0.16 -0.04 0.93 0.56 3ibcA1 LEU 97 HD23 -0.14 -0.00 -0.07 -0.04 0.89 0.64 3ibcA1 PHE 98 H 0.13 0.73 -0.18 -0.55 8.34 8.47 3ibcA1 PHE 98 HA -0.05 -0.03 0.30 -0.75 4.62 4.09 3ibcA1 PHE 98 HB2 -0.06 0.03 0.09 -0.04 3.15 3.16 3ibcA1 PHE 98 HB3 -0.03 0.11 0.19 -0.04 3.06 3.30 3ibcA1 PHE 98 HD2 -0.05 -0.01 -0.18 -0.04 7.28 7.00 3ibcA1 PHE 98 HE2 -0.03 0.07 -0.08 -0.04 7.38 7.30 3ibcA1 PHE 98 HZ -0.02 0.03 0.04 -0.04 7.32 7.33 3ibcA1 LYS 99 H 0.19 0.64 -0.05 -0.55 8.42 8.64 3ibcA1 LYS 99 HA 0.07 0.01 0.41 -0.75 4.32 4.06 3ibcA1 LYS 99 HB2 0.07 0.09 0.15 -0.04 1.87 2.13 3ibcA1 LYS 99 HB3 0.05 -0.04 0.03 -0.04 1.79 1.79 3ibcA1 LYS 99 HG2 0.16 -0.05 0.04 -0.04 1.46 1.57 3ibcA1 LYS 99 HG3 0.15 0.24 0.10 -0.04 1.46 1.90 3ibcA1 LYS 99 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 3ibcA1 LYS 99 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.67 3ibcA1 LYS 99 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 3ibcA1 LYS 99 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 3ibcA1 CYS 100 H 0.06 0.57 -0.18 -0.55 8.50 8.40 3ibcA1 CYS 100 HA -0.00 0.02 0.39 -0.75 4.58 4.23 3ibcA1 CYS 100 HB2 0.15 0.06 0.20 -0.04 2.97 3.33 3ibcA1 CYS 100 HB3 0.02 -0.04 -0.07 -0.04 2.97 2.84 3ibcA1 PHE 101 H 0.29 0.69 -0.00 -0.55 8.34 8.77 3ibcA1 PHE 101 HA 0.02 0.03 0.45 -0.75 4.62 4.37 3ibcA1 PHE 101 HB2 -0.24 0.15 0.05 -0.04 3.15 3.07 3ibcA1 PHE 101 HB3 -0.17 -0.06 -0.07 -0.04 3.06 2.72 3ibcA1 PHE 101 HD2 -0.62 0.03 -0.05 -0.04 7.28 6.60 3ibcA1 PHE 101 HE2 -0.54 -0.01 -0.11 -0.04 7.38 6.68 3ibcA1 PHE 101 HZ -1.66 -0.02 -0.11 -0.04 7.32 5.49 3ibcA1 ARG 102 H -0.11 0.54 -0.25 -0.55 8.46 8.09 3ibcA1 ARG 102 HA -0.10 0.18 0.52 -0.75 4.34 4.19 3ibcA1 ARG 102 HB2 -0.52 0.04 0.16 -0.04 1.90 1.54 3ibcA1 ARG 102 HB3 -0.14 0.10 0.18 -0.04 1.80 1.91 3ibcA1 ARG 102 HG2 -0.04 -0.06 0.00 -0.04 1.67 1.53 3ibcA1 ARG 102 HG3 -0.06 -0.00 -0.08 -0.04 1.67 1.49 3ibcA1 ARG 102 HD2 -0.27 -0.03 0.10 -0.04 3.22 2.97 3ibcA1 ARG 102 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 3ibcA1 SER 103 H -0.04 0.49 -0.17 -0.55 8.46 8.18 3ibcA1 SER 103 HA -0.04 -0.00 0.36 -0.75 4.49 4.06 3ibcA1 SER 103 HB2 -0.05 0.15 0.10 -0.04 3.95 4.11 3ibcA1 SER 103 HB3 -0.03 -0.09 0.06 -0.04 3.93 3.83 3ibcA1 LEU 104 H -0.07 0.24 -0.34 -0.55 8.37 7.65 3ibcA1 LEU 104 HA -0.11 0.05 0.56 -0.75 4.35 4.09 3ibcA1 LEU 104 HB2 -0.07 0.06 0.07 -0.04 1.64 1.67 3ibcA1 LEU 104 HB3 -0.19 -0.03 0.02 -0.04 1.64 1.40 3ibcA1 LEU 104 HG -0.20 0.17 0.01 -0.04 1.64 1.58 3ibcA1 LEU 104 HD13 -0.34 -0.03 -0.06 -0.04 0.93 0.46 3ibcA1 LEU 104 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 3ibcA1 GLY 105 H -0.08 0.26 -0.26 -0.55 8.43 7.80 3ibcA1 GLY 105 HA2 -0.09 0.06 0.27 -0.51 4.01 3.74 3ibcA1 GLY 105 HA3 -0.18 0.14 0.91 -0.51 4.01 4.36 3ibcA1 PHE 106 H 0.04 0.43 0.21 -0.55 8.34 8.46 3ibcA1 PHE 106 HA -0.04 0.17 0.65 -0.75 4.62 4.65 3ibcA1 PHE 106 HB2 -0.02 0.05 -0.12 -0.04 3.15 3.02 3ibcA1 PHE 106 HB3 -0.03 -0.09 -0.27 -0.04 3.06 2.63 3ibcA1 PHE 106 HD2 -0.10 0.08 -0.33 -0.04 7.28 6.89 3ibcA1 PHE 106 HE2 -0.19 0.01 -0.32 -0.04 7.38 6.85 3ibcA1 PHE 106 HZ -0.07 0.01 -0.25 -0.04 7.32 6.97 3ibcA1 ASP 107 H 0.16 0.60 0.31 -0.55 8.40 8.92 3ibcA1 ASP 107 HA 0.03 0.12 0.69 -0.75 4.63 4.72 3ibcA1 ASP 107 HB2 0.10 -0.07 0.24 -0.04 2.71 2.93 3ibcA1 ASP 107 HB3 0.06 -0.01 0.09 -0.04 2.70 2.80 3ibcA1 VAL 108 H -0.07 0.30 0.03 -0.55 8.24 7.95 3ibcA1 VAL 108 HA -0.01 0.29 1.08 -0.75 4.13 4.73 3ibcA1 VAL 108 HB -0.15 -0.05 -0.11 -0.04 2.12 1.77 3ibcA1 VAL 108 HG13 -0.59 0.06 0.01 -0.04 0.97 0.42 3ibcA1 VAL 108 HG23 -0.07 -0.01 -0.27 -0.04 0.95 0.57 3ibcA1 ILE 109 H 0.01 0.54 0.37 -0.55 8.25 8.63 3ibcA1 ILE 109 HA 0.04 0.14 0.87 -0.75 4.18 4.47 3ibcA1 ILE 109 HB -0.01 -0.04 0.05 -0.04 1.89 1.85 3ibcA1 ILE 109 HG12 0.05 0.06 -0.15 -0.04 1.49 1.40 3ibcA1 ILE 109 HG13 0.07 -0.02 -0.43 -0.04 1.21 0.78 3ibcA1 ILE 109 HG23 -0.26 0.01 -0.03 -0.04 0.93 0.61 3ibcA1 ILE 109 HD13 0.12 -0.00 -0.07 -0.04 0.88 0.89 3ibcA1 VAL 110 H -0.20 0.18 0.17 -0.55 8.24 7.85 3ibcA1 VAL 110 HA -0.17 0.28 1.18 -0.75 4.13 4.67 3ibcA1 VAL 110 HB -0.16 -0.04 0.07 -0.04 2.12 1.96 3ibcA1 VAL 110 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 3ibcA1 VAL 110 HG23 0.05 0.01 -0.13 -0.04 0.95 0.84 3ibcA1 TYR 111 H -0.02 0.81 0.45 -0.55 8.29 8.98 3ibcA1 TYR 111 HA -0.01 0.16 0.94 -0.75 4.56 4.89 3ibcA1 TYR 111 HB2 0.01 -0.06 0.09 -0.04 3.06 3.06 3ibcA1 TYR 111 HB3 0.01 -0.02 -0.03 -0.04 2.98 2.90 3ibcA1 TYR 111 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 3ibcA1 TYR 111 HE2 0.04 0.03 -0.08 -0.04 6.85 6.80 3ibcA1 ASN 112 H 0.06 0.21 0.15 -0.55 8.53 8.41 3ibcA1 ASN 112 HA -0.01 0.29 1.09 -0.75 4.76 5.38 3ibcA1 ASN 112 HB2 -0.02 0.02 0.09 -0.04 2.88 2.92 3ibcA1 ASN 112 HB3 -0.04 -0.02 0.12 -0.04 2.79 2.82 3ibcA1 ASN 112 HD21 -0.08 0.06 -0.07 -0.04 7.03 6.90 3ibcA1 ASN 112 HD22 -0.04 0.01 0.03 -0.04 7.74 7.70 3ibcA1 ASP 113 H -0.07 0.45 0.29 -0.55 8.40 8.52 3ibcA1 ASP 113 HA -0.19 -0.05 0.44 -0.75 4.63 4.08 3ibcA1 ASP 113 HB2 -0.07 0.10 0.11 -0.04 2.71 2.82 3ibcA1 ASP 113 HB3 -0.14 0.13 0.21 -0.04 2.70 2.85 3ibcA1 CYS 114 H -0.03 0.11 -0.08 -0.55 8.50 7.95 3ibcA1 CYS 114 HA -0.00 0.24 0.88 -0.75 4.58 4.94 3ibcA1 CYS 114 HB2 0.03 0.00 -0.04 -0.04 2.97 2.92 3ibcA1 CYS 114 HB3 0.01 -0.05 -0.02 -0.04 2.97 2.87 3ibcA1 SER 115 H 0.00 0.21 0.22 -0.55 8.46 8.35 3ibcA1 SER 115 HA 0.03 -0.17 0.62 -0.75 4.49 4.21 3ibcA1 SER 115 HB2 0.02 0.02 0.18 -0.04 3.95 4.13 3ibcA1 SER 115 HB3 0.01 0.19 0.18 -0.04 3.93 4.27 3ibcA1 CYS 116 H 0.04 0.12 0.14 -0.55 8.50 8.24 3ibcA1 CYS 116 HA 0.04 0.16 0.28 -0.75 4.58 4.31 3ibcA1 CYS 116 HB2 0.02 -0.02 0.04 -0.04 2.97 2.97 3ibcA1 CYS 116 HB3 0.02 0.13 -0.11 -0.04 2.97 2.96 3ibcA1 ALA 117 H 0.01 0.04 -0.16 -0.55 8.40 7.75 3ibcA1 ALA 117 HA 0.01 0.15 0.32 -0.75 4.34 4.06 3ibcA1 ALA 117 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3ibcA1 LYS 118 H 0.00 -0.07 -0.35 -0.55 8.42 7.45 3ibcA1 LYS 118 HA -0.03 0.09 0.34 -0.75 4.32 3.96 3ibcA1 LYS 118 HB2 -0.01 -0.08 0.16 -0.04 1.87 1.90 3ibcA1 LYS 118 HB3 -0.00 0.09 0.14 -0.04 1.79 1.98 3ibcA1 LYS 118 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 3ibcA1 LYS 118 HG3 -0.06 0.04 -0.22 -0.04 1.46 1.18 3ibcA1 LYS 118 HD2 -0.07 -0.03 0.06 -0.04 1.69 1.61 3ibcA1 LYS 118 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 3ibcA1 LYS 118 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3ibcA1 LYS 118 HE3 -0.12 0.01 -0.04 -0.04 2.99 2.80 3ibcA1 MET 119 H 0.01 0.51 -0.16 -0.55 8.47 8.28 3ibcA1 MET 119 HA -0.00 -0.00 0.31 -0.75 4.52 4.07 3ibcA1 MET 119 HB2 0.05 0.08 0.01 -0.04 2.15 2.25 3ibcA1 MET 119 HB3 0.07 0.01 -0.06 -0.04 2.03 2.00 3ibcA1 MET 119 HG2 0.04 -0.06 -0.06 -0.04 2.63 2.50 3ibcA1 MET 119 HG3 0.04 0.13 -0.17 -0.04 2.56 2.51 3ibcA1 MET 119 HE3 0.07 -0.02 -0.32 -0.04 2.10 1.79 3ibcA1 GLN 120 H 0.02 0.56 -0.26 -0.55 8.47 8.24 3ibcA1 GLN 120 HA 0.10 0.03 0.35 -0.75 4.36 4.08 3ibcA1 GLN 120 HB2 0.03 0.06 0.15 -0.04 2.15 2.35 3ibcA1 GLN 120 HB3 0.05 0.00 -0.08 -0.04 2.02 1.95 3ibcA1 GLN 120 HG2 0.05 -0.03 -0.07 -0.04 2.40 2.32 3ibcA1 GLN 120 HG3 0.05 -0.05 -0.07 -0.04 2.39 2.28 3ibcA1 GLN 120 HE21 0.08 0.00 -0.78 -0.04 6.97 6.23 3ibcA1 GLN 120 HE22 0.06 -0.06 -0.19 -0.04 7.69 7.46 3ibcA1 ASP 121 H -0.02 0.68 -0.07 -0.55 8.40 8.44 3ibcA1 ASP 121 HA -0.08 0.00 0.38 -0.75 4.63 4.18 3ibcA1 ASP 121 HB2 -0.04 0.01 0.09 -0.04 2.71 2.73 3ibcA1 ASP 121 HB3 -0.06 0.07 0.21 -0.04 2.70 2.88 3ibcA1 LEU 122 H -0.08 0.68 -0.02 -0.55 8.37 8.40 3ibcA1 LEU 122 HA -0.12 -0.01 0.37 -0.75 4.35 3.84 3ibcA1 LEU 122 HB2 -0.12 0.07 0.13 -0.04 1.64 1.68 3ibcA1 LEU 122 HB3 -0.15 0.00 -0.07 -0.04 1.64 1.39 3ibcA1 LEU 122 HG -0.59 0.01 -0.02 -0.04 1.64 1.00 3ibcA1 LEU 122 HD13 -0.19 0.05 -0.02 -0.04 0.93 0.72 3ibcA1 LEU 122 HD23 -0.72 -0.02 -0.10 -0.04 0.89 0.00 3ibcA1 LEU 123 H 0.02 0.53 -0.03 -0.55 8.37 8.34 3ibcA1 LEU 123 HA 0.25 -0.03 0.34 -0.75 4.35 4.16 3ibcA1 LEU 123 HB2 0.15 0.09 0.15 -0.04 1.64 1.99 3ibcA1 LEU 123 HB3 0.38 0.13 0.04 -0.04 1.64 2.15 3ibcA1 LEU 123 HG 0.29 -0.07 -0.03 -0.04 1.64 1.79 3ibcA1 LEU 123 HD13 0.58 0.01 -0.05 -0.04 0.93 1.42 3ibcA1 LEU 123 HD23 0.16 0.03 0.00 -0.04 0.89 1.04 3ibcA1 LYS 124 H -0.24 0.46 -0.40 -0.55 8.42 7.68 3ibcA1 LYS 124 HA -0.75 0.05 0.47 -0.75 4.32 3.34 3ibcA1 LYS 124 HB2 -0.60 0.05 0.11 -0.04 1.87 1.39 3ibcA1 LYS 124 HB3 -0.24 0.05 0.19 -0.04 1.79 1.75 3ibcA1 LYS 124 HG2 -0.19 -0.01 -0.16 -0.04 1.46 1.06 3ibcA1 LYS 124 HG3 -0.33 0.01 0.03 -0.04 1.46 1.13 3ibcA1 LYS 124 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.51 3ibcA1 LYS 124 HD3 -0.10 -0.05 -0.03 -0.04 1.68 1.47 3ibcA1 LYS 124 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 3ibcA1 LYS 124 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.86 3ibcA1 LYS 125 H -0.14 0.67 0.11 -0.55 8.42 8.51 3ibcA1 LYS 125 HA -0.09 0.01 0.39 -0.75 4.32 3.88 3ibcA1 LYS 125 HB2 -0.05 0.06 0.16 -0.04 1.87 2.00 3ibcA1 LYS 125 HB3 -0.04 -0.06 0.00 -0.04 1.79 1.66 3ibcA1 LYS 125 HG2 -0.08 0.32 0.12 -0.04 1.46 1.78 3ibcA1 LYS 125 HG3 -0.06 -0.11 -0.04 -0.04 1.46 1.22 3ibcA1 LYS 125 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 3ibcA1 LYS 125 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 3ibcA1 LYS 125 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 3ibcA1 LYS 125 HE3 -0.06 0.00 0.00 -0.04 2.99 2.90 3ibcA1 ALA 126 H -0.02 0.69 -0.10 -0.55 8.40 8.42 3ibcA1 ALA 126 HA 0.08 -0.04 0.35 -0.75 4.34 3.97 3ibcA1 ALA 126 HB3 0.21 0.00 0.00 -0.04 1.41 1.58 3ibcA1 SER 127 H -0.28 0.45 -0.31 -0.55 8.46 7.77 3ibcA1 SER 127 HA -0.31 -0.02 0.39 -0.75 4.49 3.79 3ibcA1 SER 127 HB2 -0.63 0.12 -0.00 -0.04 3.95 3.40 3ibcA1 SER 127 HB3 -1.53 -0.06 -0.01 -0.04 3.93 2.29 3ibcA1 GLU 128 H -0.11 0.33 -0.44 -0.55 8.60 7.83 3ibcA1 GLU 128 HA -0.05 0.09 0.71 -0.75 4.29 4.28 3ibcA1 GLU 128 HB2 -0.06 0.05 0.12 -0.04 2.09 2.16 3ibcA1 GLU 128 HB3 -0.05 -0.13 0.15 -0.04 1.99 1.92 3ibcA1 GLU 128 HG2 -0.08 -0.03 0.01 -0.04 2.34 2.20 3ibcA1 GLU 128 HG3 -0.14 0.36 0.07 -0.04 2.34 2.58 3ibcA1 GLU 129 H -0.01 0.32 -0.34 -0.55 8.60 8.02 3ibcA1 GLU 129 HA -0.06 -0.01 0.47 -0.75 4.29 3.93 3ibcA1 GLU 129 HB2 -0.17 0.22 0.05 -0.04 2.09 2.15 3ibcA1 GLU 129 HB3 -0.20 -0.12 0.05 -0.04 1.99 1.69 3ibcA1 GLU 129 HG2 -0.03 -0.07 -0.01 -0.04 2.34 2.19 3ibcA1 GLU 129 HG3 -0.01 0.18 -0.04 -0.04 2.34 2.43 3ibcA1 ASP 130 H -0.13 0.10 0.11 -0.55 8.40 7.94 3ibcA1 ASP 130 HA -0.04 0.21 0.91 -0.75 4.63 4.96 3ibcA1 ASP 130 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 3ibcA1 ASP 130 HB3 -0.04 -0.02 0.21 -0.04 2.70 2.81 3ibcA1 HIS 131 H 0.09 0.24 0.05 -0.55 8.41 8.25 3ibcA1 HIS 131 HA 0.05 0.10 0.65 -0.75 4.63 4.68 3ibcA1 HIS 131 HB2 0.04 0.02 -0.26 -0.04 3.26 3.01 3ibcA1 HIS 131 HB3 0.04 0.08 0.02 -0.04 3.20 3.29 3ibcA1 HIS 131 HD2 0.01 0.13 -0.15 -0.04 6.97 6.91 3ibcA1 HIS 131 HE1 0.23 -0.10 -0.06 -0.04 7.75 7.77 3ibcA1 THR 132 H 0.07 0.02 -0.36 -0.55 8.28 7.45 3ibcA1 THR 132 HA 0.14 0.22 0.39 -0.75 4.39 4.38 3ibcA1 THR 132 HB 0.07 -0.04 0.02 -0.04 4.32 4.33 3ibcA1 THR 132 HG23 0.10 0.01 -0.01 -0.04 1.22 1.27 3ibcA1 ASN 133 H 0.11 0.05 -0.31 -0.55 8.53 7.83 3ibcA1 ASN 133 HA 0.38 0.27 0.90 -0.75 4.76 5.56 3ibcA1 ASN 133 HB2 0.09 0.00 0.04 -0.04 2.88 2.97 3ibcA1 ASN 133 HB3 0.13 -0.13 0.21 -0.04 2.79 2.96 3ibcA1 ASN 133 HD21 0.05 0.01 -0.04 -0.04 7.03 7.00 3ibcA1 ASN 133 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.72 3ibcA1 ALA 134 H 0.08 0.57 -0.35 -0.55 8.40 8.15 3ibcA1 ALA 134 HA 0.01 0.12 0.64 -0.75 4.34 4.36 3ibcA1 ALA 134 HB3 0.12 0.02 -0.02 -0.04 1.41 1.49 3ibcA1 ALA 135 H -0.16 0.32 0.06 -0.55 8.40 8.07 3ibcA1 ALA 135 HA -1.06 0.09 0.52 -0.75 4.34 3.13 3ibcA1 ALA 135 HB3 -0.10 0.01 0.17 -0.04 1.41 1.44 3ibcA1 CYS 136 H -0.08 0.31 0.14 -0.55 8.50 8.32 3ibcA1 CYS 136 HA -0.08 0.12 0.39 -0.75 4.58 4.26 3ibcA1 CYS 136 HB2 -0.06 0.23 0.22 -0.04 2.97 3.32 3ibcA1 CYS 136 HB3 -0.12 0.14 -0.14 -0.04 2.97 2.80 3ibcA1 PHE 137 H 0.03 0.62 0.35 -0.55 8.34 8.78 3ibcA1 PHE 137 HA -0.02 0.13 0.99 -0.75 4.62 4.97 3ibcA1 PHE 137 HB2 -0.29 0.03 -0.06 -0.04 3.15 2.80 3ibcA1 PHE 137 HB3 -0.28 0.00 0.10 -0.04 3.06 2.84 3ibcA1 PHE 137 HD2 -0.41 -0.05 -0.09 -0.04 7.28 6.69 3ibcA1 PHE 137 HE2 -0.43 -0.07 -0.15 -0.04 7.38 6.69 3ibcA1 PHE 137 HZ -0.05 -0.10 -0.11 -0.04 7.32 7.01 3ibcA1 ALA 138 H -1.20 0.61 0.32 -0.55 8.40 7.58 3ibcA1 ALA 138 HA -0.67 0.27 0.99 -0.75 4.34 4.17 3ibcA1 ALA 138 HB3 -0.58 -0.01 -0.10 -0.04 1.41 0.68 3ibcA1 CYS 139 H -0.64 0.93 0.45 -0.55 8.50 8.70 3ibcA1 CYS 139 HA -0.37 0.18 1.08 -0.75 4.58 4.72 3ibcA1 CYS 139 HB2 -0.14 0.02 -0.06 -0.04 2.97 2.75 3ibcA1 CYS 139 HB3 -0.30 -0.01 0.07 -0.04 2.97 2.69 3ibcA1 ILE 140 H -0.15 0.86 0.44 -0.55 8.25 8.85 3ibcA1 ILE 140 HA 0.02 0.22 1.15 -0.75 4.18 4.81 3ibcA1 ILE 140 HB -0.28 -0.04 0.15 -0.04 1.89 1.68 3ibcA1 ILE 140 HG12 -0.49 0.01 -0.07 -0.04 1.49 0.90 3ibcA1 ILE 140 HG13 -0.56 -0.03 -0.44 -0.04 1.21 0.14 3ibcA1 ILE 140 HG23 -0.15 -0.01 -0.20 -0.04 0.93 0.52 3ibcA1 ILE 140 HD13 -1.42 -0.00 -0.16 -0.04 0.88 -0.74 3ibcA1 LEU 141 H 0.07 0.81 0.41 -0.55 8.37 9.12 3ibcA1 LEU 141 HA 0.05 0.17 1.12 -0.75 4.35 4.94 3ibcA1 LEU 141 HB2 0.09 -0.04 0.14 -0.04 1.64 1.79 3ibcA1 LEU 141 HB3 0.09 -0.01 -0.03 -0.04 1.64 1.65 3ibcA1 LEU 141 HG 0.14 0.01 -0.30 -0.04 1.64 1.46 3ibcA1 LEU 141 HD13 0.11 -0.00 -0.12 -0.04 0.93 0.87 3ibcA1 LEU 141 HD23 0.11 0.04 -0.10 -0.04 0.89 0.90 3ibcA1 LEU 142 H 0.04 0.66 0.33 -0.55 8.37 8.84 3ibcA1 LEU 142 HA 0.03 0.28 1.06 -0.75 4.35 4.96 3ibcA1 LEU 142 HB2 0.00 -0.10 0.35 -0.04 1.64 1.85 3ibcA1 LEU 142 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 3ibcA1 LEU 142 HG -0.03 0.01 -0.24 -0.04 1.64 1.34 3ibcA1 LEU 142 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 3ibcA1 LEU 142 HD23 -0.02 0.05 -0.14 -0.04 0.89 0.74 3ibcA1 SER 143 H 0.06 0.56 0.27 -0.55 8.46 8.80 3ibcA1 SER 143 HA 0.18 0.21 0.65 -0.75 4.49 4.77 3ibcA1 SER 143 HB2 0.16 -0.01 -0.12 -0.04 3.95 3.95 3ibcA1 SER 143 HB3 0.18 -0.03 -0.03 -0.04 3.93 4.02 3ibcA1 HIS 144 H 0.28 0.16 0.23 -0.55 8.41 8.54 3ibcA1 HIS 144 HA -0.09 0.12 0.82 -0.75 4.63 4.73 3ibcA1 HIS 144 HB2 -0.72 -0.01 0.14 -0.04 3.26 2.63 3ibcA1 HIS 144 HB3 -0.74 0.04 -0.00 -0.04 3.20 2.45 3ibcA1 HIS 144 HD2 -0.22 -0.01 0.10 -0.04 6.97 6.80 3ibcA1 HIS 144 HE1 -0.24 0.18 -0.23 -0.04 7.75 7.41 3ibcA1 GLY 145 H 0.13 0.20 0.31 -0.55 8.43 8.53 3ibcA1 GLY 145 HA2 0.33 0.06 0.70 -0.51 4.01 4.60 3ibcA1 GLY 145 HA3 0.15 0.16 0.42 -0.51 4.01 4.23 3ibcA1 GLU 146 H 0.10 0.69 0.24 -0.55 8.60 9.09 3ibcA1 GLU 146 HA 0.07 0.01 0.34 -0.75 4.29 3.95 3ibcA1 GLU 146 HB2 0.06 0.01 -0.15 -0.04 2.09 1.97 3ibcA1 GLU 146 HB3 0.05 -0.05 0.01 -0.04 1.99 1.97 3ibcA1 GLU 146 HG2 0.11 0.09 -0.11 -0.04 2.34 2.39 3ibcA1 GLU 146 HG3 0.35 -0.12 -0.73 -0.04 2.34 1.80 3ibcA1 GLU 147 H 0.03 0.11 -0.15 -0.55 8.60 8.04 3ibcA1 GLU 147 HA 0.01 0.06 0.50 -0.75 4.29 4.12 3ibcA1 GLU 147 HB2 0.01 0.04 0.20 -0.04 2.09 2.30 3ibcA1 GLU 147 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 3ibcA1 GLU 147 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 3ibcA1 GLU 147 HG3 0.00 -0.01 -0.07 -0.04 2.34 2.22 3ibcA1 ASN 148 H 0.01 0.15 0.28 -0.55 8.53 8.42 3ibcA1 ASN 148 HA -0.01 -0.01 0.42 -0.75 4.76 4.41 3ibcA1 ASN 148 HB2 -0.01 0.29 0.07 -0.04 2.88 3.19 3ibcA1 ASN 148 HB3 -0.02 -0.12 0.18 -0.04 2.79 2.80 3ibcA1 ASN 148 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 3ibcA1 ASN 148 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.67 3ibcA1 VAL 149 H 0.01 0.59 -0.46 -0.55 8.24 7.83 3ibcA1 VAL 149 HA -0.01 0.07 1.14 -0.75 4.13 4.57 3ibcA1 VAL 149 HB -0.09 -0.03 -0.12 -0.04 2.12 1.84 3ibcA1 VAL 149 HG13 -0.04 -0.01 -0.31 -0.04 0.97 0.57 3ibcA1 VAL 149 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.62 3ibcA1 ILE 150 H -0.00 0.64 0.35 -0.55 8.25 8.69 3ibcA1 ILE 150 HA 0.14 0.20 1.01 -0.75 4.18 4.77 3ibcA1 ILE 150 HB 0.07 -0.02 -0.09 -0.04 1.89 1.81 3ibcA1 ILE 150 HG12 0.11 -0.06 -0.10 -0.04 1.49 1.40 3ibcA1 ILE 150 HG13 0.17 0.16 -0.01 -0.04 1.21 1.49 3ibcA1 ILE 150 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 3ibcA1 ILE 150 HD13 0.13 0.01 -0.12 -0.04 0.88 0.85 3ibcA1 TYR 151 H 0.37 0.76 0.37 -0.55 8.29 9.24 3ibcA1 TYR 151 HA 0.11 0.12 1.09 -0.75 4.56 5.12 3ibcA1 TYR 151 HB2 0.19 -0.09 0.24 -0.04 3.06 3.35 3ibcA1 TYR 151 HB3 0.31 0.19 0.07 -0.04 2.98 3.51 3ibcA1 TYR 151 HD2 0.04 0.06 -0.32 -0.04 7.15 6.89 3ibcA1 TYR 151 HE2 -0.04 0.02 -0.22 -0.04 6.85 6.57 3ibcA1 GLY 152 H 0.18 0.57 0.20 -0.55 8.43 8.84 3ibcA1 GLY 152 HA2 0.14 0.28 0.72 -0.51 4.01 4.64 3ibcA1 GLY 152 HA3 0.11 -0.25 0.26 -0.51 4.01 3.61 3ibcA1 LYS 153 H 0.04 0.31 0.06 -0.55 8.42 8.27 3ibcA1 LYS 153 HA 0.09 0.20 0.67 -0.75 4.32 4.53 3ibcA1 LYS 153 HB2 -0.04 0.00 0.15 -0.04 1.87 1.94 3ibcA1 LYS 153 HB3 -0.16 0.06 -0.01 -0.04 1.79 1.65 3ibcA1 LYS 153 HG2 -0.00 -0.14 -0.28 -0.04 1.46 1.00 3ibcA1 LYS 153 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.25 3ibcA1 LYS 153 HD2 -0.05 0.25 -0.05 -0.04 1.69 1.80 3ibcA1 LYS 153 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 3ibcA1 LYS 153 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 3ibcA1 LYS 153 HE3 0.01 -0.07 -0.07 -0.04 2.99 2.82 3ibcA1 ASP 154 H 0.09 -0.12 0.02 -0.55 8.40 7.84 3ibcA1 ASP 154 HA 0.09 0.18 0.73 -0.75 4.63 4.88 3ibcA1 ASP 154 HB2 0.04 0.12 0.13 -0.04 2.71 2.96 3ibcA1 ASP 154 HB3 0.04 0.03 0.10 -0.04 2.70 2.83 3ibcA1 GLY 155 H 0.15 0.01 -0.30 -0.55 8.43 7.74 3ibcA1 GLY 155 HA2 0.09 0.15 0.26 -0.51 4.01 4.00 3ibcA1 GLY 155 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 3ibcA1 VAL 156 H -0.12 0.28 0.18 -0.55 8.24 8.03 3ibcA1 VAL 156 HA -0.22 0.25 1.12 -0.75 4.13 4.53 3ibcA1 VAL 156 HB -0.34 0.02 -0.10 -0.04 2.12 1.65 3ibcA1 VAL 156 HG13 -1.31 0.00 -0.30 -0.04 0.97 -0.68 3ibcA1 VAL 156 HG23 -0.17 -0.00 -0.21 -0.04 0.95 0.53 3ibcA1 THR 157 H -0.07 0.73 0.35 -0.55 8.28 8.75 3ibcA1 THR 157 HA -0.04 0.17 0.71 -0.75 4.39 4.48 3ibcA1 THR 157 HB -0.00 -0.04 -0.12 -0.04 4.32 4.12 3ibcA1 THR 157 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 3ibcA1 PRO 158 HA -0.03 0.25 0.69 -0.51 4.44 4.85 3ibcA1 PRO 158 HB2 -0.03 -0.12 0.14 -0.04 2.28 2.22 3ibcA1 PRO 158 HB3 -0.03 0.10 0.13 -0.04 2.02 2.18 3ibcA1 PRO 158 HG2 -0.03 0.08 0.08 -0.04 2.03 2.12 3ibcA1 PRO 158 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 3ibcA1 PRO 158 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 3ibcA1 PRO 158 HD3 -0.03 0.17 0.20 -0.04 3.65 3.95 3ibcA1 ILE 159 H -0.02 0.60 0.36 -0.55 8.25 8.65 3ibcA1 ILE 159 HA -0.01 0.06 0.36 -0.75 4.18 3.83 3ibcA1 ILE 159 HB -0.04 0.03 0.09 -0.04 1.89 1.94 3ibcA1 ILE 159 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.37 3ibcA1 ILE 159 HG13 0.00 -0.01 -0.13 -0.04 1.21 1.03 3ibcA1 ILE 159 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.67 3ibcA1 ILE 159 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 3ibcA1 LYS 160 H -0.05 0.16 -0.16 -0.55 8.42 7.81 3ibcA1 LYS 160 HA -0.10 0.10 0.34 -0.75 4.32 3.90 3ibcA1 LYS 160 HB2 -0.05 -0.01 0.03 -0.04 1.87 1.79 3ibcA1 LYS 160 HB3 -0.06 0.06 0.02 -0.04 1.79 1.76 3ibcA1 LYS 160 HG2 -0.06 0.04 0.02 -0.04 1.46 1.42 3ibcA1 LYS 160 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.40 3ibcA1 LYS 160 HD2 -0.03 0.00 0.02 -0.04 1.69 1.63 3ibcA1 LYS 160 HD3 -0.04 0.03 0.00 -0.04 1.68 1.64 3ibcA1 LYS 160 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 3ibcA1 LYS 160 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.92 3ibcA1 ASP 161 H -0.05 0.29 -0.43 -0.55 8.40 7.65 3ibcA1 ASP 161 HA -0.14 0.09 0.48 -0.75 4.63 4.32 3ibcA1 ASP 161 HB2 -0.03 0.14 0.08 -0.04 2.71 2.87 3ibcA1 ASP 161 HB3 -0.05 0.01 -0.01 -0.04 2.70 2.61 3ibcA1 LEU 162 H -0.02 0.29 -0.17 -0.55 8.37 7.93 3ibcA1 LEU 162 HA 0.19 0.07 0.41 -0.75 4.35 4.28 3ibcA1 LEU 162 HB2 0.03 0.11 0.09 -0.04 1.64 1.83 3ibcA1 LEU 162 HB3 0.16 -0.00 -0.08 -0.04 1.64 1.68 3ibcA1 LEU 162 HG 0.05 0.02 -0.13 -0.04 1.64 1.54 3ibcA1 LEU 162 HD13 0.07 -0.02 -0.14 -0.04 0.93 0.80 3ibcA1 LEU 162 HD23 0.12 -0.00 -0.22 -0.04 0.89 0.75 3ibcA1 THR 163 H -0.10 0.38 -0.19 -0.55 8.28 7.83 3ibcA1 THR 163 HA 0.07 0.16 0.55 -0.75 4.39 4.42 3ibcA1 THR 163 HB -0.57 0.01 -0.04 -0.04 4.32 3.69 3ibcA1 THR 163 HG23 -1.00 0.01 -0.09 -0.04 1.22 0.10 3ibcA1 ALA 164 H -0.12 0.36 -0.23 -0.55 8.40 7.86 3ibcA1 ALA 164 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 3ibcA1 ALA 164 HB3 -0.17 0.04 0.08 -0.04 1.41 1.32 3ibcA1 HIS 165 H -0.27 0.21 -0.47 -0.55 8.41 7.34 3ibcA1 HIS 165 HA -0.14 0.00 0.27 -0.75 4.63 4.02 3ibcA1 HIS 165 HB2 -0.42 0.08 -0.12 -0.04 3.26 2.75 3ibcA1 HIS 165 HB3 -0.45 0.05 0.00 -0.04 3.20 2.76 3ibcA1 HIS 165 HD2 0.05 0.17 0.01 -0.04 6.97 7.15 3ibcA1 HIS 165 HE1 -0.04 -0.08 -0.02 -0.04 7.75 7.56 3ibcA1 PHE 166 H 0.30 0.42 -0.58 -0.55 8.34 7.92 3ibcA1 PHE 166 HA -0.00 0.25 0.74 -0.75 4.62 4.85 3ibcA1 PHE 166 HB2 0.15 0.04 0.01 -0.04 3.15 3.32 3ibcA1 PHE 166 HB3 0.01 -0.01 0.10 -0.04 3.06 3.12 3ibcA1 PHE 166 HD2 -0.10 0.06 -0.05 -0.04 7.28 7.15 3ibcA1 PHE 166 HE2 -0.43 0.02 -0.12 -0.04 7.38 6.81 3ibcA1 PHE 166 HZ -0.23 -0.09 -0.04 -0.04 7.32 6.92 3ibcA1 ARG 167 H 0.05 0.52 -0.29 -0.55 8.46 8.18 3ibcA1 ARG 167 HA 0.07 0.04 0.45 -0.75 4.34 4.15 3ibcA1 ARG 167 HB2 0.01 0.04 0.02 -0.04 1.90 1.92 3ibcA1 ARG 167 HB3 0.02 -0.15 0.06 -0.04 1.80 1.68 3ibcA1 ARG 167 HG2 0.02 -0.06 0.04 -0.04 1.67 1.62 3ibcA1 ARG 167 HG3 0.02 0.21 0.14 -0.04 1.67 1.99 3ibcA1 ARG 167 HD2 -0.03 -0.07 0.03 -0.04 3.22 3.11 3ibcA1 ARG 167 HD3 -0.03 0.09 0.02 -0.04 3.22 3.26 3ibcA1 GLY 168 H 0.05 0.13 0.16 -0.55 8.43 8.22 3ibcA1 GLY 168 HA2 0.04 0.21 0.29 -0.51 4.01 4.05 3ibcA1 GLY 168 HA3 0.04 0.02 0.33 -0.51 4.01 3.89 3ibcA1 ASP 169 H 0.02 0.05 -0.27 -0.55 8.40 7.66 3ibcA1 ASP 169 HA 0.01 0.11 0.43 -0.75 4.63 4.43 3ibcA1 ASP 169 HB2 0.00 0.02 0.11 -0.04 2.71 2.81 3ibcA1 ASP 169 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 3ibcA1 ARG 170 H 0.01 0.54 -0.70 -0.55 8.46 7.75 3ibcA1 ARG 170 HA -0.01 0.12 0.85 -0.75 4.34 4.54 3ibcA1 ARG 170 HB2 -0.02 0.10 -0.09 -0.04 1.90 1.85 3ibcA1 ARG 170 HB3 -0.03 -0.00 0.12 -0.04 1.80 1.85 3ibcA1 ARG 170 HG2 -0.01 0.06 -0.19 -0.04 1.67 1.49 3ibcA1 ARG 170 HG3 -0.01 -0.22 -0.51 -0.04 1.67 0.89 3ibcA1 ARG 170 HD2 -0.03 0.13 -0.11 -0.04 3.22 3.17 3ibcA1 ARG 170 HD3 -0.02 -0.01 -0.09 -0.04 3.22 3.05 3ibcA1 CYS 171 H 0.01 0.18 -0.18 -0.55 8.50 7.97 3ibcA1 CYS 171 HA -0.01 0.14 0.62 -0.75 4.58 4.57 3ibcA1 CYS 171 HB2 -0.12 0.27 -0.02 -0.04 2.97 3.06 3ibcA1 CYS 171 HB3 0.02 0.01 -0.03 -0.04 2.97 2.93 3ibcA1 LYS 172 H 0.02 0.18 0.03 -0.55 8.42 8.10 3ibcA1 LYS 172 HA 0.04 0.12 0.48 -0.75 4.32 4.20 3ibcA1 LYS 172 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 3ibcA1 LYS 172 HB3 0.04 0.02 0.04 -0.04 1.79 1.84 3ibcA1 LYS 172 HG2 0.02 0.01 0.04 -0.04 1.46 1.48 3ibcA1 LYS 172 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 3ibcA1 LYS 172 HD2 0.03 0.09 0.07 -0.04 1.69 1.83 3ibcA1 LYS 172 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3ibcA1 LYS 172 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3ibcA1 LYS 172 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 3ibcA1 THR 173 H 0.06 0.14 -0.09 -0.55 8.28 7.84 3ibcA1 THR 173 HA 0.08 0.07 0.27 -0.75 4.39 4.06 3ibcA1 THR 173 HB 0.15 -0.15 -0.01 -0.04 4.32 4.26 3ibcA1 THR 173 HG23 0.06 0.00 0.10 -0.04 1.22 1.34 3ibcA1 LEU 174 H 0.06 0.30 -0.70 -0.55 8.37 7.48 3ibcA1 LEU 174 HA 0.01 0.25 0.77 -0.75 4.35 4.63 3ibcA1 LEU 174 HB2 0.02 0.10 -0.01 -0.04 1.64 1.70 3ibcA1 LEU 174 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 3ibcA1 LEU 174 HG -0.24 -0.10 -0.27 -0.04 1.64 0.99 3ibcA1 LEU 174 HD13 -0.33 -0.01 -0.08 -0.04 0.93 0.46 3ibcA1 LEU 174 HD23 -0.11 0.04 -0.16 -0.04 0.89 0.62 3ibcA1 LEU 175 H 0.05 0.61 0.00 -0.55 8.37 8.49 3ibcA1 LEU 175 HA 0.06 -0.09 0.50 -0.75 4.35 4.06 3ibcA1 LEU 175 HB2 0.05 0.04 0.31 -0.04 1.64 1.99 3ibcA1 LEU 175 HB3 0.06 0.04 0.18 -0.04 1.64 1.87 3ibcA1 LEU 175 HG 0.05 -0.01 -0.06 -0.04 1.64 1.59 3ibcA1 LEU 175 HD13 0.04 -0.01 0.09 -0.04 0.93 1.01 3ibcA1 LEU 175 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 3ibcA1 GLU 176 H 0.08 0.05 0.24 -0.55 8.60 8.42 3ibcA1 GLU 176 HA 0.13 -0.08 0.34 -0.75 4.29 3.92 3ibcA1 GLU 176 HB2 0.10 0.39 0.19 -0.04 2.09 2.72 3ibcA1 GLU 176 HB3 0.11 -0.04 0.23 -0.04 1.99 2.25 3ibcA1 GLU 176 HG2 0.07 -0.06 0.02 -0.04 2.34 2.33 3ibcA1 GLU 176 HG3 0.06 -0.06 -0.26 -0.04 2.34 2.04 3ibcA1 LYS 177 H 0.05 0.45 -0.16 -0.55 8.42 8.21 3ibcA1 LYS 177 HA 0.02 0.17 0.93 -0.75 4.32 4.70 3ibcA1 LYS 177 HB2 -0.03 -0.00 -0.02 -0.04 1.87 1.77 3ibcA1 LYS 177 HB3 -0.11 0.17 0.03 -0.04 1.79 1.83 3ibcA1 LYS 177 HG2 -0.05 0.01 -0.12 -0.04 1.46 1.26 3ibcA1 LYS 177 HG3 0.03 0.04 -0.50 -0.04 1.46 0.99 3ibcA1 LYS 177 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 3ibcA1 LYS 177 HD3 -0.22 0.06 -0.19 -0.04 1.68 1.29 3ibcA1 LYS 177 HE2 -0.31 -0.07 0.00 -0.04 2.99 2.57 3ibcA1 LYS 177 HE3 0.07 -0.12 -0.05 -0.04 2.99 2.85 3ibcA1 PRO 178 HA -0.20 -0.03 0.51 -0.51 4.44 4.22 3ibcA1 PRO 178 HB2 -0.25 -0.02 -0.03 -0.04 2.28 1.93 3ibcA1 PRO 178 HB3 -0.73 -0.02 0.09 -0.04 2.02 1.31 3ibcA1 PRO 178 HG2 -0.24 0.01 0.14 -0.04 2.03 1.91 3ibcA1 PRO 178 HG3 -0.52 -0.01 0.07 -0.04 2.03 1.53 3ibcA1 PRO 178 HD2 -0.26 0.40 0.35 -0.04 3.68 4.14 3ibcA1 PRO 178 HD3 -1.23 0.05 0.18 -0.04 3.65 2.62 3ibcA1 LYS 179 H -0.04 0.15 0.19 -0.55 8.42 8.17 3ibcA1 LYS 179 HA -0.05 0.17 0.92 -0.75 4.32 4.60 3ibcA1 LYS 179 HB2 0.12 -0.07 0.19 -0.04 1.87 2.07 3ibcA1 LYS 179 HB3 0.09 -0.05 -0.01 -0.04 1.79 1.78 3ibcA1 LYS 179 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 3ibcA1 LYS 179 HG3 0.02 0.19 -0.23 -0.04 1.46 1.41 3ibcA1 LYS 179 HD2 0.22 -0.10 0.00 -0.04 1.69 1.78 3ibcA1 LYS 179 HD3 0.14 0.08 0.01 -0.04 1.68 1.87 3ibcA1 LYS 179 HE2 0.10 -0.14 0.06 -0.04 2.99 2.97 3ibcA1 LYS 179 HE3 0.11 -0.05 0.04 -0.04 2.99 3.04 3ibcA1 LEU 180 H -0.27 0.87 0.31 -0.55 8.37 8.73 3ibcA1 LEU 180 HA -0.16 0.15 1.08 -0.75 4.35 4.67 3ibcA1 LEU 180 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 3ibcA1 LEU 180 HB3 -0.22 -0.02 -0.02 -0.04 1.64 1.33 3ibcA1 LEU 180 HG -0.07 0.14 -0.17 -0.04 1.64 1.49 3ibcA1 LEU 180 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.88 3ibcA1 LEU 180 HD23 -0.10 0.02 -0.26 -0.04 0.89 0.51 3ibcA1 PHE 181 H -0.08 0.24 0.19 -0.55 8.34 8.13 3ibcA1 PHE 181 HA -0.04 0.38 1.06 -0.75 4.62 5.28 3ibcA1 PHE 181 HB2 -0.09 -0.02 0.09 -0.04 3.15 3.09 3ibcA1 PHE 181 HB3 -0.03 -0.04 -0.07 -0.04 3.06 2.87 3ibcA1 PHE 181 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.08 3ibcA1 PHE 181 HE2 -0.03 0.04 -0.16 -0.04 7.38 7.19 3ibcA1 PHE 181 HZ -0.49 0.07 -0.10 -0.04 7.32 6.76 3ibcA1 PHE 182 H 0.27 0.69 0.39 -0.55 8.34 9.13 3ibcA1 PHE 182 HA 0.03 0.16 0.93 -0.75 4.62 4.99 3ibcA1 PHE 182 HB2 -0.11 -0.06 0.16 -0.04 3.15 3.10 3ibcA1 PHE 182 HB3 -0.02 0.01 -0.00 -0.04 3.06 3.01 3ibcA1 PHE 182 HD2 -0.05 0.06 -0.12 -0.04 7.28 7.12 3ibcA1 PHE 182 HE2 0.04 0.02 -0.13 -0.04 7.38 7.26 3ibcA1 PHE 182 HZ 0.07 0.04 -0.11 -0.04 7.32 7.28 3ibcA1 ILE 183 H 0.09 0.24 0.10 -0.55 8.25 8.14 3ibcA1 ILE 183 HA 0.09 0.22 1.21 -0.75 4.18 4.95 3ibcA1 ILE 183 HB 0.05 0.01 0.06 -0.04 1.89 1.97 3ibcA1 ILE 183 HG12 0.07 -0.02 -0.14 -0.04 1.49 1.36 3ibcA1 ILE 183 HG13 0.11 0.03 -0.46 -0.04 1.21 0.85 3ibcA1 ILE 183 HG23 0.06 -0.01 -0.28 -0.04 0.93 0.65 3ibcA1 ILE 183 HD13 0.05 0.02 -0.18 -0.04 0.88 0.72 3ibcA1 GLN 184 H 0.06 0.80 0.29 -0.55 8.47 9.07 3ibcA1 GLN 184 HA 0.04 0.14 0.87 -0.75 4.36 4.66 3ibcA1 GLN 184 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 3ibcA1 GLN 184 HB3 0.02 0.03 0.27 -0.04 2.02 2.30 3ibcA1 GLN 184 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 3ibcA1 GLN 184 HG3 0.01 -0.03 0.02 -0.04 2.39 2.34 3ibcA1 GLN 184 HE21 0.01 0.00 -0.11 -0.04 6.97 6.84 3ibcA1 GLN 184 HE22 0.00 -0.02 -0.24 -0.04 7.69 7.39 3ibcA1 ALA 185 H 0.04 0.41 0.11 -0.55 8.40 8.41 3ibcA1 ALA 185 HA 0.03 0.20 0.52 -0.75 4.34 4.33 3ibcA1 ALA 185 HB3 0.08 -0.03 -0.22 -0.04 1.41 1.19 3ibcA1 CYS 186 H 0.07 -0.01 0.19 -0.55 8.50 8.21 3ibcA1 CYS 186 HA 0.03 0.17 0.75 -0.75 4.58 4.78 3ibcA1 CYS 186 HB2 0.06 0.37 0.22 -0.04 2.97 3.58 3ibcA1 CYS 186 HB3 0.03 -0.07 0.22 -0.04 2.97 3.11 3ibcA1 ARG 187 H 0.03 0.15 0.16 -0.55 8.46 8.25 3ibcA1 ARG 187 HA 0.03 0.17 0.32 -0.75 4.34 4.11 3ibcA1 ARG 187 HB2 0.02 0.03 -0.03 -0.04 1.90 1.88 3ibcA1 ARG 187 HB3 0.02 -0.06 0.10 -0.04 1.80 1.82 3ibcA1 ARG 187 HG2 0.03 0.11 -0.33 -0.04 1.67 1.44 3ibcA1 ARG 187 HG3 0.03 0.04 -0.44 -0.04 1.67 1.26 3ibcA1 ARG 187 HD2 0.02 0.06 -0.08 -0.04 3.22 3.18 3ibcA1 ARG 187 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.14 3ibcA1 GLY 188 H 0.03 0.27 0.21 -0.55 8.43 8.39 3ibcA1 GLY 188 HA2 0.02 0.02 0.40 -0.51 4.01 3.94 3ibcA1 GLY 188 HA3 0.01 0.11 0.55 -0.51 4.01 4.17 3ibcA1 THR 189 H 0.01 0.07 0.22 -0.55 8.28 8.02 3ibcA1 THR 189 HA 0.00 0.28 1.05 -0.75 4.39 4.97 3ibcA1 THR 189 HB -0.00 0.04 0.10 -0.04 4.32 4.42 3ibcA1 THR 189 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.07 3ibcA1 GLU 190 H 0.01 -0.08 0.11 -0.55 8.60 8.09 3ibcA1 GLU 190 HA 0.00 0.05 0.45 -0.75 4.29 4.04 3ibcA1 GLU 190 HB2 0.00 -0.00 0.03 -0.04 2.09 2.08 3ibcA1 GLU 190 HB3 0.00 0.10 0.08 -0.04 1.99 2.13 3ibcA1 GLU 190 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 3ibcA1 GLU 190 HG3 0.00 -0.16 0.14 -0.04 2.34 2.28 3ibcA1 LEU 191 H 0.00 0.10 0.21 -0.55 8.37 8.13 3ibcA1 LEU 191 HA 0.00 0.22 0.91 -0.75 4.35 4.73 3ibcA1 LEU 191 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 3ibcA1 LEU 191 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 3ibcA1 LEU 191 HG 0.00 0.04 -0.04 -0.04 1.64 1.61 3ibcA1 LEU 191 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 3ibcA1 LEU 191 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3ibcA1 ASP 192 H 0.00 0.24 0.12 -0.55 8.40 8.21 3ibcA1 ASP 192 HA 0.00 0.12 0.88 -0.75 4.63 4.88 3ibcA1 ASP 192 HB2 0.01 0.02 0.02 -0.04 2.71 2.72 3ibcA1 ASP 192 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 3ibcA1 ASP 193 H 0.00 0.17 0.13 -0.55 8.40 8.15 3ibcA1 ASP 193 HA 0.00 0.12 0.55 -0.75 4.63 4.54 3ibcA1 ASP 193 HB2 0.00 0.12 0.05 -0.04 2.71 2.83 3ibcA1 ASP 193 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 3ibcA1 GLY 194 H 0.00 -0.03 -0.03 -0.55 8.43 7.83 3ibcA1 GLY 194 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 3ibcA1 GLY 194 HA3 0.00 0.21 0.70 -0.51 4.01 4.41 3ibcA1 ILE 195 H 0.00 0.29 0.17 -0.55 8.25 8.16 3ibcA1 ILE 195 HA 0.00 0.11 0.50 -0.75 4.18 4.04 3ibcA1 ILE 195 HB 0.00 0.13 -0.15 -0.04 1.89 1.83 3ibcA1 ILE 195 HG12 0.00 0.01 -0.04 -0.04 1.49 1.43 3ibcA1 ILE 195 HG13 0.00 0.02 -0.13 -0.04 1.21 1.06 3ibcA1 ILE 195 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.76 3ibcA1 ILE 195 HD13 0.00 -0.01 0.08 -0.04 0.88 0.92 3ibcA1 GLN 196 H 0.00 0.17 0.04 -0.55 8.47 8.13 3ibcA1 GLN 196 HA 0.00 0.06 0.19 -0.75 4.36 3.86 3ibcA1 GLN 196 HB2 0.00 0.03 0.06 -0.04 2.15 2.19 3ibcA1 GLN 196 HB3 0.00 -0.02 -0.06 -0.04 2.02 1.91 3ibcA1 GLN 196 HG2 0.00 -0.03 -0.10 -0.04 2.40 2.24 3ibcA1 GLN 196 HG3 0.00 0.33 -0.22 -0.04 2.39 2.47 3ibcA1 GLN 196 HE21 0.00 -0.03 0.05 -0.04 6.97 6.95 3ibcA1 GLN 196 HE22 0.00 0.13 0.14 -0.04 7.69 7.92