============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 39.171 255.942 33.968 -99.200 -91.000 TYR 32 0.840 37.077 272.834 36.368 -99.200 -91.000 PHE 79 1.000 45.731 264.180 49.644 -99.200 -91.000 PHE 99 1.000 41.774 249.714 51.584 -99.200 -91.000 PHE 111 1.000 30.815 263.781 52.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8iN1 MET 1 HA 0.05 0.32 0.38 -0.75 4.52 4.52 3i8iN1 MET 1 HB2 0.02 0.01 -0.06 -0.04 2.15 2.08 3i8iN1 MET 1 HB3 -0.15 -0.03 0.01 -0.04 2.03 1.82 3i8iN1 MET 1 HG2 -0.06 -0.06 0.07 -0.04 2.63 2.53 3i8iN1 MET 1 HG3 -0.00 -0.01 0.07 -0.04 2.56 2.58 3i8iN1 MET 1 HE3 -0.15 -0.01 -0.01 -0.04 2.10 1.89 3i8iN1 ILE 2 H 0.08 0.65 0.34 -0.55 8.25 8.77 3i8iN1 ILE 2 HA 0.07 0.10 0.69 -0.75 4.18 4.29 3i8iN1 ILE 2 HB 0.03 -0.05 0.03 -0.04 1.89 1.86 3i8iN1 ILE 2 HG12 0.00 -0.02 -0.12 -0.04 1.49 1.31 3i8iN1 ILE 2 HG13 0.02 -0.01 -0.12 -0.04 1.21 1.06 3i8iN1 ILE 2 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.66 3i8iN1 ILE 2 HD13 0.03 0.02 -0.19 -0.04 0.88 0.70 3i8iN1 GLN 3 H 0.05 0.22 0.18 -0.55 8.47 8.37 3i8iN1 GLN 3 HA -0.00 0.14 0.44 -0.75 4.36 4.18 3i8iN1 GLN 3 HB2 -0.10 0.14 0.14 -0.04 2.15 2.28 3i8iN1 GLN 3 HB3 0.01 0.02 -0.22 -0.04 2.02 1.79 3i8iN1 GLN 3 HG2 0.04 -0.16 -0.06 -0.04 2.40 2.19 3i8iN1 GLN 3 HG3 -0.01 0.25 -0.20 -0.04 2.39 2.38 3i8iN1 GLN 3 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 3i8iN1 GLN 3 HE22 -0.05 0.06 -0.03 -0.04 7.69 7.63 3i8iN1 PRO 4 HA -0.00 0.10 0.07 -0.51 4.44 4.10 3i8iN1 PRO 4 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 3i8iN1 PRO 4 HB3 -0.01 0.21 -0.14 -0.04 2.02 2.04 3i8iN1 PRO 4 HG2 -0.04 0.01 0.04 -0.04 2.03 2.00 3i8iN1 PRO 4 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 3i8iN1 PRO 4 HD2 -0.06 0.19 0.15 -0.04 3.68 3.91 3i8iN1 PRO 4 HD3 -0.03 0.06 -0.09 -0.04 3.65 3.54 3i8iN1 GLN 5 H 0.02 0.65 0.25 -0.55 8.47 8.85 3i8iN1 GLN 5 HA 0.07 -0.04 0.38 -0.75 4.36 4.02 3i8iN1 GLN 5 HB2 0.02 0.31 0.10 -0.04 2.15 2.54 3i8iN1 GLN 5 HB3 0.04 -0.04 0.18 -0.04 2.02 2.16 3i8iN1 GLN 5 HG2 0.02 -0.02 0.02 -0.04 2.40 2.38 3i8iN1 GLN 5 HG3 0.05 -0.06 0.05 -0.04 2.39 2.39 3i8iN1 GLN 5 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 3i8iN1 GLN 5 HE22 0.05 -0.02 0.03 -0.04 7.69 7.70 3i8iN1 THR 6 H 0.05 0.75 -0.11 -0.55 8.28 8.43 3i8iN1 THR 6 HA 0.10 0.02 0.39 -0.75 4.39 4.15 3i8iN1 THR 6 HB 0.05 -0.11 -0.01 -0.04 4.32 4.20 3i8iN1 THR 6 HG23 0.07 0.04 0.11 -0.04 1.22 1.40 3i8iN1 TYR 7 H 0.19 0.15 0.26 -0.55 8.29 8.34 3i8iN1 TYR 7 HA -0.00 0.23 1.07 -0.75 4.56 5.10 3i8iN1 TYR 7 HB2 0.00 -0.03 0.14 -0.04 3.06 3.12 3i8iN1 TYR 7 HB3 0.00 -0.00 -0.08 -0.04 2.98 2.86 3i8iN1 TYR 7 HD2 0.00 0.10 -0.16 -0.04 7.15 7.05 3i8iN1 TYR 7 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 3i8iN1 LEU 8 H -0.07 0.61 0.32 -0.55 8.37 8.68 3i8iN1 LEU 8 HA 0.03 0.29 0.98 -0.75 4.35 4.89 3i8iN1 LEU 8 HB2 -0.05 -0.06 -0.09 -0.04 1.64 1.39 3i8iN1 LEU 8 HB3 -0.03 0.03 -0.21 -0.04 1.64 1.38 3i8iN1 LEU 8 HG -0.04 -0.05 -0.30 -0.04 1.64 1.21 3i8iN1 LEU 8 HD13 -0.02 0.02 -0.27 -0.04 0.93 0.63 3i8iN1 LEU 8 HD23 0.00 0.02 -0.64 -0.04 0.89 0.23 3i8iN1 GLU 9 H 0.01 0.59 0.43 -0.55 8.60 9.08 3i8iN1 GLU 9 HA 0.02 0.19 0.70 -0.75 4.29 4.45 3i8iN1 GLU 9 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 3i8iN1 GLU 9 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.85 3i8iN1 GLU 9 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 3i8iN1 GLU 9 HG3 0.03 0.07 0.12 -0.04 2.34 2.53 3i8iN1 VAL 10 H 0.02 0.47 0.21 -0.55 8.24 8.39 3i8iN1 VAL 10 HA -0.02 0.07 0.77 -0.75 4.13 4.19 3i8iN1 VAL 10 HB 0.03 0.28 0.16 -0.04 2.12 2.55 3i8iN1 VAL 10 HG13 -0.01 -0.08 -0.15 -0.04 0.97 0.68 3i8iN1 VAL 10 HG23 -0.02 0.02 -0.70 -0.04 0.95 0.21 3i8iN1 ALA 11 H -0.02 0.59 0.21 -0.55 8.40 8.63 3i8iN1 ALA 11 HA 0.14 0.16 0.78 -0.75 4.34 4.67 3i8iN1 ALA 11 HB3 -0.01 0.09 0.19 -0.04 1.41 1.63 3i8iN1 ASP 12 H 0.06 0.53 -0.17 -0.55 8.40 8.27 3i8iN1 ASP 12 HA -0.48 0.24 0.72 -0.75 4.63 4.36 3i8iN1 ASP 12 HB2 -0.15 0.19 0.22 -0.04 2.71 2.93 3i8iN1 ASP 12 HB3 -0.13 0.10 -0.10 -0.04 2.70 2.52 3i8iN1 ASN 13 H -0.14 0.48 0.19 -0.55 8.53 8.51 3i8iN1 ASN 13 HA 0.17 0.23 0.87 -0.75 4.76 5.27 3i8iN1 ASN 13 HB2 0.10 -0.01 0.17 -0.04 2.88 3.10 3i8iN1 ASN 13 HB3 0.20 0.05 -0.03 -0.04 2.79 2.97 3i8iN1 ASN 13 HD21 -0.02 -0.13 -0.17 -0.04 7.03 6.67 3i8iN1 ASN 13 HD22 0.05 0.00 -0.06 -0.04 7.74 7.69 3i8iN1 THR 14 H -0.01 0.12 -0.24 -0.55 8.28 7.60 3i8iN1 THR 14 HA -0.00 0.13 0.34 -0.75 4.39 4.10 3i8iN1 THR 14 HB -0.01 0.03 0.02 -0.04 4.32 4.31 3i8iN1 THR 14 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.16 3i8iN1 GLY 15 H 0.04 0.16 -0.77 -0.55 8.43 7.31 3i8iN1 GLY 15 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 3i8iN1 GLY 15 HA3 0.01 0.10 0.80 -0.51 4.01 4.41 3i8iN1 ALA 16 H 0.01 -0.01 -0.65 -0.55 8.40 7.20 3i8iN1 ALA 16 HA -0.00 0.08 0.40 -0.75 4.34 4.06 3i8iN1 ALA 16 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.22 3i8iN1 ARG 17 H 0.00 0.76 0.44 -0.55 8.46 9.11 3i8iN1 ARG 17 HA 0.02 0.22 0.93 -0.75 4.34 4.75 3i8iN1 ARG 17 HB2 0.02 -0.04 -0.23 -0.04 1.90 1.61 3i8iN1 ARG 17 HB3 0.02 -0.01 -0.07 -0.04 1.80 1.70 3i8iN1 ARG 17 HG2 0.02 0.08 -0.17 -0.04 1.67 1.56 3i8iN1 ARG 17 HG3 0.01 -0.01 -0.14 -0.04 1.67 1.49 3i8iN1 ARG 17 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 3i8iN1 ARG 17 HD3 0.02 0.04 0.08 -0.04 3.22 3.31 3i8iN1 LYS 18 H -0.01 0.25 0.28 -0.55 8.42 8.39 3i8iN1 LYS 18 HA -0.01 0.36 0.92 -0.75 4.32 4.83 3i8iN1 LYS 18 HB2 0.08 -0.09 0.07 -0.04 1.87 1.89 3i8iN1 LYS 18 HB3 0.11 0.07 -0.01 -0.04 1.79 1.92 3i8iN1 LYS 18 HG2 0.08 0.09 -0.07 -0.04 1.46 1.52 3i8iN1 LYS 18 HG3 0.05 -0.11 -0.53 -0.04 1.46 0.83 3i8iN1 LYS 18 HD2 0.12 -0.03 -0.08 -0.04 1.69 1.66 3i8iN1 LYS 18 HD3 0.18 0.02 -0.08 -0.04 1.68 1.77 3i8iN1 LYS 18 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 3i8iN1 LYS 18 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.91 3i8iN1 ILE 19 H -0.13 0.50 0.17 -0.55 8.25 8.25 3i8iN1 ILE 19 HA -0.21 0.10 1.12 -0.75 4.18 4.43 3i8iN1 ILE 19 HB -0.11 0.02 -0.29 -0.04 1.89 1.47 3i8iN1 ILE 19 HG12 -0.12 0.05 -0.64 -0.04 1.49 0.74 3i8iN1 ILE 19 HG13 -0.08 -0.05 -0.37 -0.04 1.21 0.68 3i8iN1 ILE 19 HG23 -0.07 -0.01 -0.33 -0.04 0.93 0.48 3i8iN1 ILE 19 HD13 -0.08 0.01 -0.19 -0.04 0.88 0.58 3i8iN1 MET 20 H -0.27 0.52 0.24 -0.55 8.47 8.42 3i8iN1 MET 20 HA -0.36 0.30 1.07 -0.75 4.52 4.76 3i8iN1 MET 20 HB2 -0.41 0.07 0.02 -0.04 2.15 1.79 3i8iN1 MET 20 HB3 -0.27 -0.03 0.15 -0.04 2.03 1.84 3i8iN1 MET 20 HG2 -0.05 -0.16 -0.14 -0.04 2.63 2.24 3i8iN1 MET 20 HG3 -0.02 0.18 -0.35 -0.04 2.56 2.33 3i8iN1 MET 20 HE3 0.37 0.02 0.05 -0.04 2.10 2.50 3i8iN1 CYS 21 H -0.05 0.60 0.13 -0.55 8.50 8.63 3i8iN1 CYS 21 HA -0.04 0.10 0.39 -0.75 4.58 4.27 3i8iN1 CYS 21 HB2 -0.01 -0.04 -0.07 -0.04 2.97 2.80 3i8iN1 CYS 21 HB3 0.01 0.05 -0.05 -0.04 2.97 2.94 3i8iN1 ILE 22 H -0.03 0.62 0.35 -0.55 8.25 8.64 3i8iN1 ILE 22 HA -0.01 0.18 0.96 -0.75 4.18 4.56 3i8iN1 ILE 22 HB -0.02 -0.11 -0.22 -0.04 1.89 1.50 3i8iN1 ILE 22 HG12 -0.04 0.05 -0.11 -0.04 1.49 1.35 3i8iN1 ILE 22 HG13 -0.02 -0.02 -0.20 -0.04 1.21 0.93 3i8iN1 ILE 22 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.72 3i8iN1 ILE 22 HD13 -0.01 0.04 -0.05 -0.04 0.88 0.81 3i8iN1 ARG 23 H -0.02 0.10 0.25 -0.55 8.46 8.24 3i8iN1 ARG 23 HA -0.01 0.28 0.71 -0.75 4.34 4.57 3i8iN1 ARG 23 HB2 -0.01 0.04 -0.15 -0.04 1.90 1.74 3i8iN1 ARG 23 HB3 -0.01 -0.09 -0.06 -0.04 1.80 1.59 3i8iN1 ARG 23 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.56 3i8iN1 ARG 23 HG3 -0.01 -0.44 0.02 -0.04 1.67 1.21 3i8iN1 ARG 23 HD2 -0.01 0.10 0.06 -0.04 3.22 3.32 3i8iN1 ARG 23 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3i8iN1 VAL 24 H -0.01 0.31 -0.07 -0.55 8.24 7.92 3i8iN1 VAL 24 HA 0.00 0.10 0.62 -0.75 4.13 4.10 3i8iN1 VAL 24 HB 0.00 0.05 -0.23 -0.04 2.12 1.90 3i8iN1 VAL 24 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 3i8iN1 VAL 24 HG23 0.02 -0.01 -0.34 -0.04 0.95 0.58 3i8iN1 LEU 25 H 0.01 0.25 0.04 -0.55 8.37 8.12 3i8iN1 LEU 25 HA 0.01 0.09 0.63 -0.75 4.35 4.32 3i8iN1 LEU 25 HB2 0.02 0.05 0.03 -0.04 1.64 1.69 3i8iN1 LEU 25 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 3i8iN1 LEU 25 HG 0.00 -0.16 -0.16 -0.04 1.64 1.28 3i8iN1 LEU 25 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 3i8iN1 LEU 25 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 3i8iN1 LYS 26 H 0.01 0.30 0.18 -0.55 8.42 8.36 3i8iN1 LYS 26 HA 0.02 0.20 0.77 -0.75 4.32 4.55 3i8iN1 LYS 26 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 3i8iN1 LYS 26 HB3 0.02 -0.08 0.18 -0.04 1.79 1.87 3i8iN1 LYS 26 HG2 0.03 0.06 0.09 -0.04 1.46 1.60 3i8iN1 LYS 26 HG3 0.03 0.04 -0.22 -0.04 1.46 1.26 3i8iN1 LYS 26 HD2 0.04 -0.06 0.03 -0.04 1.69 1.66 3i8iN1 LYS 26 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 3i8iN1 LYS 26 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 3i8iN1 LYS 26 HE3 0.04 0.00 0.00 -0.04 2.99 3.00 3i8iN1 GLY 27 H 0.01 0.01 0.17 -0.55 8.43 8.07 3i8iN1 GLY 27 HA2 0.01 0.28 0.68 -0.51 4.01 4.47 3i8iN1 GLY 27 HA3 0.01 -0.07 0.44 -0.51 4.01 3.88 3i8iN1 SER 28 H 0.00 0.15 0.18 -0.55 8.46 8.24 3i8iN1 SER 28 HA -0.00 0.18 0.62 -0.75 4.49 4.54 3i8iN1 SER 28 HB2 -0.00 0.05 0.11 -0.04 3.95 4.06 3i8iN1 SER 28 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 3i8iN1 ASN 29 H 0.00 -0.13 -0.16 -0.55 8.53 7.70 3i8iN1 ASN 29 HA -0.01 0.22 0.44 -0.75 4.76 4.65 3i8iN1 ASN 29 HB2 -0.02 0.04 0.15 -0.04 2.88 3.01 3i8iN1 ASN 29 HB3 -0.01 0.15 -0.07 -0.04 2.79 2.82 3i8iN1 ASN 29 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 3i8iN1 ASN 29 HD22 -0.00 0.09 -0.16 -0.04 7.74 7.62 3i8iN1 ALA 30 H -0.00 0.06 -0.02 -0.55 8.40 7.89 3i8iN1 ALA 30 HA 0.02 -0.01 0.43 -0.75 4.34 4.02 3i8iN1 ALA 30 HB3 0.02 -0.03 0.11 -0.04 1.41 1.46 3i8iN1 LYS 31 H 0.03 0.01 0.22 -0.55 8.42 8.13 3i8iN1 LYS 31 HA -0.18 0.19 0.63 -0.75 4.32 4.21 3i8iN1 LYS 31 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 3i8iN1 LYS 31 HB3 0.10 -0.04 0.10 -0.04 1.79 1.91 3i8iN1 LYS 31 HG2 -0.09 -0.03 -0.01 -0.04 1.46 1.30 3i8iN1 LYS 31 HG3 -0.83 0.03 -0.03 -0.04 1.46 0.59 3i8iN1 LYS 31 HD2 -0.15 -0.01 0.01 -0.04 1.69 1.49 3i8iN1 LYS 31 HD3 -0.14 0.08 0.01 -0.04 1.68 1.59 3i8iN1 LYS 31 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 3i8iN1 LYS 31 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 3i8iN1 TYR 32 H 0.24 0.02 0.11 -0.55 8.29 8.11 3i8iN1 TYR 32 HA 0.01 0.39 1.00 -0.75 4.56 5.20 3i8iN1 TYR 32 HB2 0.01 -0.07 -0.08 -0.04 3.06 2.88 3i8iN1 TYR 32 HB3 0.01 0.06 0.04 -0.04 2.98 3.05 3i8iN1 TYR 32 HD2 0.01 -0.02 -0.13 -0.04 7.15 6.98 3i8iN1 TYR 32 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.74 3i8iN1 ALA 33 H 0.15 0.55 0.33 -0.55 8.40 8.88 3i8iN1 ALA 33 HA 0.06 0.14 0.86 -0.75 4.34 4.65 3i8iN1 ALA 33 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.31 3i8iN1 THR 34 H 0.03 0.17 0.08 -0.55 8.28 8.02 3i8iN1 THR 34 HA 0.02 0.21 0.75 -0.75 4.39 4.62 3i8iN1 THR 34 HB 0.02 0.05 -0.13 -0.04 4.32 4.22 3i8iN1 THR 34 HG23 0.03 0.07 -0.08 -0.04 1.22 1.20 3i8iN1 VAL 35 H 0.02 0.15 0.08 -0.55 8.24 7.93 3i8iN1 VAL 35 HA -0.05 0.10 0.33 -0.75 4.13 3.76 3i8iN1 VAL 35 HB -0.02 0.03 -0.05 -0.04 2.12 2.05 3i8iN1 VAL 35 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 3i8iN1 VAL 35 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.93 3i8iN1 GLY 36 H -0.09 0.55 0.18 -0.55 8.43 8.52 3i8iN1 GLY 36 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 3i8iN1 GLY 36 HA3 0.11 0.10 0.46 -0.51 4.01 4.17 3i8iN1 ASP 37 H -0.01 0.23 -0.47 -0.55 8.40 7.61 3i8iN1 ASP 37 HA 0.07 0.19 0.79 -0.75 4.63 4.93 3i8iN1 ASP 37 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 3i8iN1 ASP 37 HB3 0.03 0.10 0.01 -0.04 2.70 2.80 3i8iN1 VAL 38 H 0.06 0.22 0.21 -0.55 8.24 8.17 3i8iN1 VAL 38 HA -0.06 0.12 0.96 -0.75 4.13 4.40 3i8iN1 VAL 38 HB 0.05 0.01 -0.02 -0.04 2.12 2.12 3i8iN1 VAL 38 HG13 0.10 0.03 0.11 -0.04 0.97 1.17 3i8iN1 VAL 38 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 3i8iN1 ILE 39 H -0.03 0.86 0.38 -0.55 8.25 8.90 3i8iN1 ILE 39 HA -0.01 -0.07 0.75 -0.75 4.18 4.10 3i8iN1 ILE 39 HB -0.02 0.25 0.20 -0.04 1.89 2.29 3i8iN1 ILE 39 HG12 -0.04 -0.00 -0.24 -0.04 1.49 1.16 3i8iN1 ILE 39 HG13 -0.03 0.02 -0.74 -0.04 1.21 0.41 3i8iN1 ILE 39 HG23 -0.02 0.00 -0.32 -0.04 0.93 0.55 3i8iN1 ILE 39 HD13 -0.04 -0.03 -0.24 -0.04 0.88 0.53 3i8iN1 VAL 40 H -0.02 0.17 0.13 -0.55 8.24 7.97 3i8iN1 VAL 40 HA -0.02 0.45 1.08 -0.75 4.13 4.88 3i8iN1 VAL 40 HB -0.02 -0.16 0.06 -0.04 2.12 1.96 3i8iN1 VAL 40 HG13 -0.02 0.04 0.03 -0.04 0.97 0.99 3i8iN1 VAL 40 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 3i8iN1 ALA 41 H -0.03 0.51 0.35 -0.55 8.40 8.68 3i8iN1 ALA 41 HA -0.05 0.21 0.61 -0.75 4.34 4.37 3i8iN1 ALA 41 HB3 -0.07 -0.02 -0.38 -0.04 1.41 0.89 3i8iN1 SER 42 H -0.08 0.52 0.22 -0.55 8.46 8.57 3i8iN1 SER 42 HA -0.04 0.29 0.91 -0.75 4.49 4.90 3i8iN1 SER 42 HB2 -0.03 0.01 0.00 -0.04 3.95 3.89 3i8iN1 SER 42 HB3 -0.05 -0.02 0.13 -0.04 3.93 3.95 3i8iN1 VAL 43 H -0.04 0.59 0.20 -0.55 8.24 8.45 3i8iN1 VAL 43 HA -0.07 -0.02 0.47 -0.75 4.13 3.75 3i8iN1 VAL 43 HB -0.02 -0.19 0.21 -0.04 2.12 2.08 3i8iN1 VAL 43 HG13 -0.02 -0.01 -0.30 -0.04 0.97 0.60 3i8iN1 VAL 43 HG23 -0.03 0.08 -0.05 -0.04 0.95 0.91 3i8iN1 LYS 44 H -0.10 0.57 0.57 -0.55 8.42 8.91 3i8iN1 LYS 44 HA -0.01 0.20 1.09 -0.75 4.32 4.84 3i8iN1 LYS 44 HB2 -0.14 0.09 0.05 -0.04 1.87 1.83 3i8iN1 LYS 44 HB3 0.09 -0.02 0.07 -0.04 1.79 1.88 3i8iN1 LYS 44 HG2 -0.23 0.04 -0.00 -0.04 1.46 1.23 3i8iN1 LYS 44 HG3 -0.20 0.01 -0.04 -0.04 1.46 1.19 3i8iN1 LYS 44 HD2 0.05 -0.01 0.04 -0.04 1.69 1.72 3i8iN1 LYS 44 HD3 -0.02 0.02 -0.18 -0.04 1.68 1.45 3i8iN1 LYS 44 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 3i8iN1 LYS 44 HE3 0.16 0.00 -0.00 -0.04 2.99 3.10 3i8iN1 GLU 45 H -0.02 0.25 0.31 -0.55 8.60 8.59 3i8iN1 GLU 45 HA 0.02 0.19 0.79 -0.75 4.29 4.53 3i8iN1 GLU 45 HB2 0.06 0.09 -0.17 -0.04 2.09 2.02 3i8iN1 GLU 45 HB3 0.03 -0.18 0.12 -0.04 1.99 1.93 3i8iN1 GLU 45 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 3i8iN1 GLU 45 HG3 0.03 0.06 0.11 -0.04 2.34 2.51 3i8iN1 ALA 46 H 0.01 0.32 0.18 -0.55 8.40 8.36 3i8iN1 ALA 46 HA 0.01 0.12 0.78 -0.75 4.34 4.50 3i8iN1 ALA 46 HB3 0.00 0.00 -0.21 -0.04 1.41 1.17 3i8iN1 ILE 47 H 0.01 0.54 0.22 -0.55 8.25 8.47 3i8iN1 ILE 47 HA 0.01 0.10 0.61 -0.75 4.18 4.15 3i8iN1 ILE 47 HB 0.02 0.07 0.21 -0.04 1.89 2.15 3i8iN1 ILE 47 HG12 0.01 -0.01 0.04 -0.04 1.49 1.49 3i8iN1 ILE 47 HG13 0.01 0.04 0.12 -0.04 1.21 1.33 3i8iN1 ILE 47 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 3i8iN1 ILE 47 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.82 3i8iN1 PRO 48 HA 0.00 -0.01 0.47 -0.51 4.44 4.40 3i8iN1 PRO 48 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 3i8iN1 PRO 48 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 3i8iN1 PRO 48 HG2 0.00 0.04 0.09 -0.04 2.03 2.13 3i8iN1 PRO 48 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 3i8iN1 PRO 48 HD2 0.01 0.11 0.22 -0.04 3.68 3.97 3i8iN1 PRO 48 HD3 0.01 0.16 0.28 -0.04 3.65 4.06 3i8iN1 ARG 49 H 0.00 0.09 0.16 -0.55 8.46 8.16 3i8iN1 ARG 49 HA 0.00 0.02 0.32 -0.75 4.34 3.93 3i8iN1 ARG 49 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 3i8iN1 ARG 49 HB3 0.00 -0.07 -0.02 -0.04 1.80 1.67 3i8iN1 ARG 49 HG2 0.01 0.33 -0.20 -0.04 1.67 1.77 3i8iN1 ARG 49 HG3 0.01 -0.02 0.10 -0.04 1.67 1.72 3i8iN1 ARG 49 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3i8iN1 ARG 49 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 3i8iN1 GLY 50 H 0.01 0.09 -0.31 -0.55 8.43 7.67 3i8iN1 GLY 50 HA2 0.01 0.13 0.43 -0.51 4.01 4.07 3i8iN1 GLY 50 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 3i8iN1 ALA 51 H 0.01 0.30 0.15 -0.55 8.40 8.31 3i8iN1 ALA 51 HA 0.00 0.11 0.54 -0.75 4.34 4.24 3i8iN1 ALA 51 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 3i8iN1 VAL 52 H 0.00 0.13 -0.27 -0.55 8.24 7.56 3i8iN1 VAL 52 HA -0.01 0.13 0.69 -0.75 4.13 4.19 3i8iN1 VAL 52 HB -0.01 0.00 -0.05 -0.04 2.12 2.02 3i8iN1 VAL 52 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.60 3i8iN1 VAL 52 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 3i8iN1 LYS 53 H -0.01 0.15 0.01 -0.55 8.42 8.03 3i8iN1 LYS 53 HA -0.00 0.17 0.73 -0.75 4.32 4.47 3i8iN1 LYS 53 HB2 -0.00 0.02 -0.06 -0.04 1.87 1.78 3i8iN1 LYS 53 HB3 -0.00 0.04 0.03 -0.04 1.79 1.81 3i8iN1 LYS 53 HG2 -0.00 0.02 -0.06 -0.04 1.46 1.38 3i8iN1 LYS 53 HG3 -0.00 0.01 -0.14 -0.04 1.46 1.29 3i8iN1 LYS 53 HD2 -0.00 -0.25 -0.31 -0.04 1.69 1.08 3i8iN1 LYS 53 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 3i8iN1 LYS 53 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.82 3i8iN1 LYS 53 HE3 0.00 0.16 -0.20 -0.04 2.99 2.90 3i8iN1 GLU 54 H -0.00 0.13 0.03 -0.55 8.60 8.21 3i8iN1 GLU 54 HA -0.01 -0.03 0.22 -0.75 4.29 3.71 3i8iN1 GLU 54 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 3i8iN1 GLU 54 HB3 0.00 0.13 -0.10 -0.04 1.99 1.97 3i8iN1 GLU 54 HG2 0.00 -0.10 -0.31 -0.04 2.34 1.89 3i8iN1 GLU 54 HG3 0.00 0.02 -0.03 -0.04 2.34 2.30 3i8iN1 GLY 55 H -0.01 0.55 0.23 -0.55 8.43 8.64 3i8iN1 GLY 55 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 3i8iN1 GLY 55 HA3 -0.00 0.10 0.52 -0.51 4.01 4.11 3i8iN1 ASP 56 H -0.02 0.11 -0.03 -0.55 8.40 7.91 3i8iN1 ASP 56 HA -0.01 0.15 0.66 -0.75 4.63 4.67 3i8iN1 ASP 56 HB2 -0.02 0.01 0.07 -0.04 2.71 2.74 3i8iN1 ASP 56 HB3 -0.01 0.04 -0.11 -0.04 2.70 2.58 3i8iN1 VAL 57 H -0.01 0.18 0.19 -0.55 8.24 8.04 3i8iN1 VAL 57 HA -0.02 0.27 1.03 -0.75 4.13 4.65 3i8iN1 VAL 57 HB -0.01 -0.03 0.18 -0.04 2.12 2.21 3i8iN1 VAL 57 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 3i8iN1 VAL 57 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 3i8iN1 VAL 58 H -0.03 0.60 0.31 -0.55 8.24 8.58 3i8iN1 VAL 58 HA -0.02 0.25 0.94 -0.75 4.13 4.55 3i8iN1 VAL 58 HB -0.02 -0.06 0.01 -0.04 2.12 2.01 3i8iN1 VAL 58 HG13 -0.02 0.03 -0.44 -0.04 0.97 0.50 3i8iN1 VAL 58 HG23 -0.04 -0.00 -0.32 -0.04 0.95 0.55 3i8iN1 LYS 59 H -0.02 0.21 0.13 -0.55 8.42 8.19 3i8iN1 LYS 59 HA -0.02 0.33 1.20 -0.75 4.32 5.08 3i8iN1 LYS 59 HB2 -0.00 0.04 0.19 -0.04 1.87 2.05 3i8iN1 LYS 59 HB3 -0.00 0.04 0.00 -0.04 1.79 1.79 3i8iN1 LYS 59 HG2 -0.00 0.08 -0.03 -0.04 1.46 1.46 3i8iN1 LYS 59 HG3 -0.01 -0.07 -0.21 -0.04 1.46 1.13 3i8iN1 LYS 59 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.52 3i8iN1 LYS 59 HD3 0.01 0.04 -0.09 -0.04 1.68 1.61 3i8iN1 LYS 59 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 3i8iN1 LYS 59 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.85 3i8iN1 ALA 60 H -0.04 0.31 0.05 -0.55 8.40 8.17 3i8iN1 ALA 60 HA -0.06 0.32 0.95 -0.75 4.34 4.80 3i8iN1 ALA 60 HB3 -0.06 -0.07 -0.34 -0.04 1.41 0.89 3i8iN1 VAL 61 H -0.14 0.36 0.21 -0.55 8.24 8.13 3i8iN1 VAL 61 HA -0.15 0.21 1.04 -0.75 4.13 4.48 3i8iN1 VAL 61 HB -0.37 0.02 -0.17 -0.04 2.12 1.56 3i8iN1 VAL 61 HG13 -0.47 0.01 -0.05 -0.04 0.97 0.43 3i8iN1 VAL 61 HG23 -0.69 0.08 -0.39 -0.04 0.95 -0.09 3i8iN1 VAL 62 H -0.12 0.73 0.24 -0.55 8.24 8.54 3i8iN1 VAL 62 HA -0.10 0.09 0.54 -0.75 4.13 3.91 3i8iN1 VAL 62 HB -0.07 0.14 0.24 -0.04 2.12 2.40 3i8iN1 VAL 62 HG13 -0.06 -0.05 -0.43 -0.04 0.97 0.39 3i8iN1 VAL 62 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.76 3i8iN1 VAL 63 H -0.14 0.47 0.43 -0.55 8.24 8.45 3i8iN1 VAL 63 HA -0.14 0.11 1.03 -0.75 4.13 4.37 3i8iN1 VAL 63 HB -0.14 -0.05 0.10 -0.04 2.12 1.99 3i8iN1 VAL 63 HG13 -0.16 0.03 -0.22 -0.04 0.97 0.58 3i8iN1 VAL 63 HG23 -0.17 0.03 -0.26 -0.04 0.95 0.51 3i8iN1 ARG 64 H -0.19 0.31 0.36 -0.55 8.46 8.39 3i8iN1 ARG 64 HA -0.67 0.12 0.80 -0.75 4.34 3.83 3i8iN1 ARG 64 HB2 -0.31 -0.07 0.04 -0.04 1.90 1.53 3i8iN1 ARG 64 HB3 -0.45 0.13 0.02 -0.04 1.80 1.45 3i8iN1 ARG 64 HG2 -2.56 -0.06 -0.01 -0.04 1.67 -1.00 3i8iN1 ARG 64 HG3 -0.63 0.11 -0.34 -0.04 1.67 0.78 3i8iN1 ARG 64 HD2 -0.24 -0.10 -0.05 -0.04 3.22 2.79 3i8iN1 ARG 64 HD3 -0.26 -0.07 -0.14 -0.04 3.22 2.71 3i8iN1 THR 65 H -0.04 0.24 0.17 -0.55 8.28 8.10 3i8iN1 THR 65 HA 0.00 0.07 0.69 -0.75 4.39 4.39 3i8iN1 THR 65 HB -0.00 0.02 -0.14 -0.04 4.32 4.16 3i8iN1 THR 65 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 3i8iN1 LYS 66 H 0.05 0.14 -0.01 -0.55 8.42 8.04 3i8iN1 LYS 66 HA 0.09 0.26 0.42 -0.75 4.32 4.33 3i8iN1 LYS 66 HB2 0.04 0.01 0.05 -0.04 1.87 1.92 3i8iN1 LYS 66 HB3 0.04 0.05 -0.03 -0.04 1.79 1.81 3i8iN1 LYS 66 HG2 0.05 -0.20 -0.28 -0.04 1.46 0.99 3i8iN1 LYS 66 HG3 0.04 0.04 -0.05 -0.04 1.46 1.45 3i8iN1 LYS 66 HD2 0.05 0.03 -0.21 -0.04 1.69 1.52 3i8iN1 LYS 66 HD3 0.04 0.10 -0.34 -0.04 1.68 1.44 3i8iN1 LYS 66 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3i8iN1 LYS 66 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 3i8iN1 LYS 67 H 0.04 0.08 -0.03 -0.55 8.42 7.96 3i8iN1 LYS 67 HA 0.01 -0.01 0.43 -0.75 4.32 4.01 3i8iN1 LYS 67 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.94 3i8iN1 LYS 67 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 3i8iN1 LYS 67 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.34 3i8iN1 LYS 67 HG3 -0.02 0.18 -0.25 -0.04 1.46 1.34 3i8iN1 LYS 67 HD2 -0.01 -0.06 0.07 -0.04 1.69 1.64 3i8iN1 LYS 67 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 3i8iN1 LYS 67 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.86 3i8iN1 LYS 67 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 3i8iN1 GLU 68 H 0.01 0.06 0.21 -0.55 8.60 8.33 3i8iN1 GLU 68 HA 0.03 0.06 0.36 -0.75 4.29 3.99 3i8iN1 GLU 68 HB2 -0.01 -0.03 -0.11 -0.04 2.09 1.91 3i8iN1 GLU 68 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3i8iN1 GLU 68 HG2 -0.00 -0.00 -0.12 -0.04 2.34 2.17 3i8iN1 GLU 68 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.21 3i8iN1 ILE 69 H 0.04 0.63 0.42 -0.55 8.25 8.79 3i8iN1 ILE 69 HA 0.02 0.13 0.81 -0.75 4.18 4.38 3i8iN1 ILE 69 HB 0.05 -0.05 0.03 -0.04 1.89 1.88 3i8iN1 ILE 69 HG12 0.10 0.14 0.08 -0.04 1.49 1.76 3i8iN1 ILE 69 HG13 0.13 0.28 0.27 -0.04 1.21 1.84 3i8iN1 ILE 69 HG23 0.04 -0.00 0.09 -0.04 0.93 1.02 3i8iN1 ILE 69 HD13 0.15 -0.07 0.03 -0.04 0.88 0.95 3i8iN1 LYS 70 H 0.01 0.14 0.18 -0.55 8.42 8.19 3i8iN1 LYS 70 HA 0.00 0.19 0.87 -0.75 4.32 4.62 3i8iN1 LYS 70 HB2 0.00 -0.04 0.07 -0.04 1.87 1.87 3i8iN1 LYS 70 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 3i8iN1 LYS 70 HG2 -0.00 0.03 -0.10 -0.04 1.46 1.34 3i8iN1 LYS 70 HG3 -0.00 0.01 -0.18 -0.04 1.46 1.24 3i8iN1 LYS 70 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 3i8iN1 LYS 70 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3i8iN1 LYS 70 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 3i8iN1 LYS 70 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 3i8iN1 ARG 71 H 0.00 0.64 0.29 -0.55 8.46 8.85 3i8iN1 ARG 71 HA 0.01 0.19 0.89 -0.75 4.34 4.68 3i8iN1 ARG 71 HB2 0.00 -0.03 0.12 -0.04 1.90 1.95 3i8iN1 ARG 71 HB3 0.01 -0.10 0.05 -0.04 1.80 1.72 3i8iN1 ARG 71 HG2 0.01 0.02 -0.47 -0.04 1.67 1.19 3i8iN1 ARG 71 HG3 0.00 -0.05 -0.23 -0.04 1.67 1.35 3i8iN1 ARG 71 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 3i8iN1 ARG 71 HD3 0.02 0.08 0.00 -0.04 3.22 3.29 3i8iN1 PRO 72 HA 0.00 0.12 0.45 -0.51 4.44 4.51 3i8iN1 PRO 72 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 3i8iN1 PRO 72 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 3i8iN1 PRO 72 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 3i8iN1 PRO 72 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 3i8iN1 PRO 72 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 3i8iN1 PRO 72 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 3i8iN1 ASP 73 H 0.00 0.05 -0.43 -0.55 8.40 7.47 3i8iN1 ASP 73 HA 0.00 0.19 0.60 -0.75 4.63 4.66 3i8iN1 ASP 73 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 3i8iN1 ASP 73 HB3 0.00 0.01 0.05 -0.04 2.70 2.71 3i8iN1 GLY 74 H 0.00 0.37 -0.58 -0.55 8.43 7.68 3i8iN1 GLY 74 HA2 -0.00 0.02 0.29 -0.51 4.01 3.82 3i8iN1 GLY 74 HA3 -0.00 0.11 0.53 -0.51 4.01 4.14 3i8iN1 SER 75 H -0.00 -0.06 -0.37 -0.55 8.46 7.49 3i8iN1 SER 75 HA -0.01 0.25 0.95 -0.75 4.49 4.92 3i8iN1 SER 75 HB2 -0.01 0.08 0.10 -0.04 3.95 4.07 3i8iN1 SER 75 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.91 3i8iN1 ALA 76 H -0.02 0.22 0.24 -0.55 8.40 8.29 3i8iN1 ALA 76 HA -0.01 0.35 1.04 -0.75 4.34 4.97 3i8iN1 ALA 76 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.31 3i8iN1 ILE 77 H -0.02 0.57 0.30 -0.55 8.25 8.56 3i8iN1 ILE 77 HA -0.12 0.12 0.75 -0.75 4.18 4.18 3i8iN1 ILE 77 HB -0.05 0.02 -0.21 -0.04 1.89 1.60 3i8iN1 ILE 77 HG12 -0.20 0.06 0.10 -0.04 1.49 1.41 3i8iN1 ILE 77 HG13 -0.14 -0.15 -0.00 -0.04 1.21 0.88 3i8iN1 ILE 77 HG23 0.04 0.00 -0.01 -0.04 0.93 0.92 3i8iN1 ILE 77 HD13 -0.81 0.02 -0.15 -0.04 0.88 -0.10 3i8iN1 ARG 78 H -0.21 0.29 0.23 -0.55 8.46 8.21 3i8iN1 ARG 78 HA 0.05 0.18 0.86 -0.75 4.34 4.68 3i8iN1 ARG 78 HB2 0.02 0.21 0.05 -0.04 1.90 2.14 3i8iN1 ARG 78 HB3 -0.03 -0.15 -0.06 -0.04 1.80 1.52 3i8iN1 ARG 78 HG2 -0.05 -0.12 -0.06 -0.04 1.67 1.40 3i8iN1 ARG 78 HG3 0.01 0.25 -0.32 -0.04 1.67 1.57 3i8iN1 ARG 78 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3i8iN1 ARG 78 HD3 0.01 0.09 0.10 -0.04 3.22 3.38 3i8iN1 PHE 79 H 0.33 0.60 0.25 -0.55 8.34 8.96 3i8iN1 PHE 79 HA 0.00 0.22 0.95 -0.75 4.62 5.04 3i8iN1 PHE 79 HB2 0.01 0.04 0.00 -0.04 3.15 3.16 3i8iN1 PHE 79 HB3 0.01 -0.09 0.15 -0.04 3.06 3.09 3i8iN1 PHE 79 HD2 0.01 0.08 0.00 -0.04 7.28 7.33 3i8iN1 PHE 79 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.22 3i8iN1 PHE 79 HZ 0.00 -0.03 -0.26 -0.04 7.32 6.99 3i8iN1 ASP 80 H 0.20 0.15 0.07 -0.55 8.40 8.28 3i8iN1 ASP 80 HA 0.07 0.28 1.00 -0.75 4.63 5.23 3i8iN1 ASP 80 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 3i8iN1 ASP 80 HB3 0.04 0.01 0.20 -0.04 2.70 2.92 3i8iN1 ASP 81 H 0.11 0.18 -0.38 -0.55 8.40 7.76 3i8iN1 ASP 81 HA 0.04 0.07 0.35 -0.75 4.63 4.34 3i8iN1 ASP 81 HB2 0.03 0.06 -0.01 -0.04 2.71 2.74 3i8iN1 ASP 81 HB3 0.04 0.25 0.01 -0.04 2.70 2.95 3i8iN1 ASN 82 H 0.03 0.22 0.17 -0.55 8.53 8.40 3i8iN1 ASN 82 HA -0.03 0.29 0.79 -0.75 4.76 5.06 3i8iN1 ASN 82 HB2 0.02 0.12 0.26 -0.04 2.88 3.25 3i8iN1 ASN 82 HB3 0.00 0.05 0.14 -0.04 2.79 2.95 3i8iN1 ASN 82 HD21 0.04 0.02 0.05 -0.04 7.03 7.10 3i8iN1 ASN 82 HD22 0.04 0.01 0.15 -0.04 7.74 7.89 3i8iN1 ALA 83 H -0.10 0.65 0.45 -0.55 8.40 8.85 3i8iN1 ALA 83 HA -0.04 0.13 0.91 -0.75 4.34 4.59 3i8iN1 ALA 83 HB3 -0.07 0.00 -0.04 -0.04 1.41 1.25 3i8iN1 ALA 84 H -0.05 0.58 0.31 -0.55 8.40 8.68 3i8iN1 ALA 84 HA -0.11 0.16 0.79 -0.75 4.34 4.43 3i8iN1 ALA 84 HB3 -0.08 -0.03 -0.28 -0.04 1.41 0.98 3i8iN1 VAL 85 H -0.11 0.28 0.15 -0.55 8.24 8.00 3i8iN1 VAL 85 HA -0.07 0.04 0.74 -0.75 4.13 4.08 3i8iN1 VAL 85 HB -0.13 -0.00 0.03 -0.04 2.12 1.97 3i8iN1 VAL 85 HG13 -0.08 0.04 -0.10 -0.04 0.97 0.79 3i8iN1 VAL 85 HG23 -0.11 0.01 -0.32 -0.04 0.95 0.50 3i8iN1 ILE 86 H -0.05 0.08 0.03 -0.55 8.25 7.76 3i8iN1 ILE 86 HA -0.05 0.06 0.29 -0.75 4.18 3.74 3i8iN1 ILE 86 HB -0.03 -0.09 0.08 -0.04 1.89 1.80 3i8iN1 ILE 86 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.34 3i8iN1 ILE 86 HG13 -0.04 0.01 -0.17 -0.04 1.21 0.98 3i8iN1 ILE 86 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 3i8iN1 ILE 86 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 3i8iN1 ILE 87 H -0.03 1.01 0.48 -0.55 8.25 9.17 3i8iN1 ILE 87 HA -0.01 0.09 0.79 -0.75 4.18 4.30 3i8iN1 ILE 87 HB 0.04 -0.10 -0.35 -0.04 1.89 1.44 3i8iN1 ILE 87 HG12 -0.03 0.07 -0.07 -0.04 1.49 1.42 3i8iN1 ILE 87 HG13 0.02 -0.01 -0.17 -0.04 1.21 1.00 3i8iN1 ILE 87 HG23 -0.02 0.02 -0.49 -0.04 0.93 0.40 3i8iN1 ILE 87 HD13 0.05 -0.02 -0.23 -0.04 0.88 0.63 3i8iN1 ASN 88 H 0.01 0.59 0.21 -0.55 8.53 8.79 3i8iN1 ASN 88 HA 0.00 0.11 0.56 -0.75 4.76 4.68 3i8iN1 ASN 88 HB2 0.00 -0.03 0.17 -0.04 2.88 2.98 3i8iN1 ASN 88 HB3 0.00 0.11 0.12 -0.04 2.79 2.98 3i8iN1 ASN 88 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 3i8iN1 ASN 88 HD22 0.00 0.13 -0.04 -0.04 7.74 7.79 3i8iN1 ASN 89 H 0.00 0.18 0.18 -0.55 8.53 8.34 3i8iN1 ASN 89 HA 0.01 0.15 0.34 -0.75 4.76 4.50 3i8iN1 ASN 89 HB2 0.00 -0.01 0.11 -0.04 2.88 2.94 3i8iN1 ASN 89 HB3 0.01 0.06 0.13 -0.04 2.79 2.94 3i8iN1 ASN 89 HD21 -0.00 0.04 0.05 -0.04 7.03 7.08 3i8iN1 ASN 89 HD22 0.00 -0.02 0.10 -0.04 7.74 7.78 3i8iN1 GLN 90 H 0.01 0.01 -0.59 -0.55 8.47 7.36 3i8iN1 GLN 90 HA 0.01 0.20 0.74 -0.75 4.36 4.55 3i8iN1 GLN 90 HB2 0.01 -0.06 -0.03 -0.04 2.15 2.03 3i8iN1 GLN 90 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3i8iN1 GLN 90 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 3i8iN1 GLN 90 HG3 -0.00 0.07 -0.03 -0.04 2.39 2.39 3i8iN1 GLN 90 HE21 0.00 -0.03 -0.11 -0.04 6.97 6.80 3i8iN1 GLN 90 HE22 0.00 0.10 -0.17 -0.04 7.69 7.58 3i8iN1 LEU 91 H 0.03 0.53 -0.09 -0.55 8.37 8.30 3i8iN1 LEU 91 HA 0.09 0.10 0.18 -0.75 4.35 3.97 3i8iN1 LEU 91 HB2 0.03 0.29 0.15 -0.04 1.64 2.07 3i8iN1 LEU 91 HB3 0.21 -0.05 0.17 -0.04 1.64 1.94 3i8iN1 LEU 91 HG 0.09 0.01 -0.08 -0.04 1.64 1.62 3i8iN1 LEU 91 HD13 0.11 0.00 -0.11 -0.04 0.93 0.89 3i8iN1 LEU 91 HD23 0.02 -0.01 -0.36 -0.04 0.89 0.51 3i8iN1 GLU 92 H 0.03 0.00 -0.04 -0.55 8.60 8.05 3i8iN1 GLU 92 HA 0.06 0.24 0.91 -0.75 4.29 4.75 3i8iN1 GLU 92 HB2 0.01 -0.05 -0.06 -0.04 2.09 1.95 3i8iN1 GLU 92 HB3 0.02 0.06 0.01 -0.04 1.99 2.03 3i8iN1 GLU 92 HG2 0.02 0.12 -0.25 -0.04 2.34 2.18 3i8iN1 GLU 92 HG3 0.02 -0.13 -0.38 -0.04 2.34 1.80 3i8iN1 PRO 93 HA -0.02 0.19 0.49 -0.51 4.44 4.59 3i8iN1 PRO 93 HB2 -0.03 0.30 0.01 -0.04 2.28 2.51 3i8iN1 PRO 93 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 3i8iN1 PRO 93 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 3i8iN1 PRO 93 HG3 -0.00 -0.03 -0.03 -0.04 2.03 1.93 3i8iN1 PRO 93 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 3i8iN1 PRO 93 HD3 0.05 0.09 0.14 -0.04 3.65 3.89 3i8iN1 ARG 94 H -0.02 0.47 0.20 -0.55 8.46 8.56 3i8iN1 ARG 94 HA -0.01 0.07 0.53 -0.75 4.34 4.18 3i8iN1 ARG 94 HB2 -0.02 -0.03 -0.15 -0.04 1.90 1.65 3i8iN1 ARG 94 HB3 -0.02 -0.01 -0.12 -0.04 1.80 1.61 3i8iN1 ARG 94 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 3i8iN1 ARG 94 HG3 -0.01 -0.07 -0.14 -0.04 1.67 1.41 3i8iN1 ARG 94 HD2 -0.01 -0.07 -0.14 -0.04 3.22 2.96 3i8iN1 ARG 94 HD3 -0.01 0.03 -0.08 -0.04 3.22 3.12 3i8iN1 GLY 95 H -0.04 0.02 -0.03 -0.55 8.43 7.84 3i8iN1 GLY 95 HA2 -0.02 0.19 0.80 -0.51 4.01 4.47 3i8iN1 GLY 95 HA3 -0.04 -0.11 0.26 -0.51 4.01 3.62 3i8iN1 THR 96 H -0.03 0.04 0.07 -0.55 8.28 7.82 3i8iN1 THR 96 HA -0.04 0.15 0.55 -0.75 4.39 4.29 3i8iN1 THR 96 HB -0.03 -0.12 0.19 -0.04 4.32 4.33 3i8iN1 THR 96 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 3i8iN1 ARG 97 H -0.06 0.07 0.09 -0.55 8.46 8.01 3i8iN1 ARG 97 HA -0.12 0.06 0.44 -0.75 4.34 3.96 3i8iN1 ARG 97 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.85 3i8iN1 ARG 97 HB3 -0.10 -0.06 -0.18 -0.04 1.80 1.43 3i8iN1 ARG 97 HG2 -0.29 0.05 -0.27 -0.04 1.67 1.13 3i8iN1 ARG 97 HG3 -0.04 0.08 0.05 -0.04 1.67 1.72 3i8iN1 ARG 97 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.21 3i8iN1 ARG 97 HD3 0.19 -0.05 -0.08 -0.04 3.22 3.24 3i8iN1 VAL 98 H -0.22 0.32 0.18 -0.55 8.24 7.98 3i8iN1 VAL 98 HA -0.61 0.09 1.03 -0.75 4.13 3.89 3i8iN1 VAL 98 HB -0.19 0.15 0.17 -0.04 2.12 2.21 3i8iN1 VAL 98 HG13 -0.12 -0.01 -0.27 -0.04 0.97 0.53 3i8iN1 VAL 98 HG23 -0.09 0.05 -0.35 -0.04 0.95 0.51 3i8iN1 PHE 99 H -0.25 0.39 0.01 -0.55 8.34 7.95 3i8iN1 PHE 99 HA -0.00 0.22 1.12 -0.75 4.62 5.21 3i8iN1 PHE 99 HB2 -0.01 -0.03 -0.03 -0.04 3.15 3.04 3i8iN1 PHE 99 HB3 -0.00 -0.03 -0.00 -0.04 3.06 2.98 3i8iN1 PHE 99 HD2 -0.01 0.05 -0.13 -0.04 7.28 7.16 3i8iN1 PHE 99 HE2 -0.00 0.06 -0.25 -0.04 7.38 7.15 3i8iN1 PHE 99 HZ -0.00 -0.03 -0.17 -0.04 7.32 7.07 3i8iN1 GLY 100 H 0.15 0.08 0.16 -0.55 8.43 8.27 3i8iN1 GLY 100 HA2 0.09 -0.04 0.35 -0.51 4.01 3.90 3i8iN1 GLY 100 HA3 0.07 0.13 0.67 -0.51 4.01 4.37 3i8iN1 PRO 101 HA 0.09 0.40 0.68 -0.51 4.44 5.10 3i8iN1 PRO 101 HB2 0.53 -0.05 -0.03 -0.04 2.28 2.69 3i8iN1 PRO 101 HB3 0.22 0.02 0.05 -0.04 2.02 2.27 3i8iN1 PRO 101 HG2 0.21 0.00 0.04 -0.04 2.03 2.24 3i8iN1 PRO 101 HG3 0.12 0.04 0.01 -0.04 2.03 2.16 3i8iN1 PRO 101 HD2 0.14 0.07 0.17 -0.04 3.68 4.01 3i8iN1 PRO 101 HD3 0.10 0.05 0.19 -0.04 3.65 3.94 3i8iN1 VAL 102 H 0.12 0.38 0.39 -0.55 8.24 8.59 3i8iN1 VAL 102 HA -0.15 0.18 0.58 -0.75 4.13 3.99 3i8iN1 VAL 102 HB -0.03 -0.06 0.06 -0.04 2.12 2.04 3i8iN1 VAL 102 HG13 -0.06 0.03 -0.30 -0.04 0.97 0.59 3i8iN1 VAL 102 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 3i8iN1 ALA 103 H -0.02 0.31 0.25 -0.55 8.40 8.40 3i8iN1 ALA 103 HA 0.18 0.34 0.86 -0.75 4.34 4.96 3i8iN1 ALA 103 HB3 0.13 -0.01 0.12 -0.04 1.41 1.62 3i8iN1 ARG 104 H 0.08 0.74 0.18 -0.55 8.46 8.91 3i8iN1 ARG 104 HA 0.05 0.09 0.35 -0.75 4.34 4.07 3i8iN1 ARG 104 HB2 0.04 -0.02 0.02 -0.04 1.90 1.90 3i8iN1 ARG 104 HB3 0.03 -0.00 0.05 -0.04 1.80 1.84 3i8iN1 ARG 104 HG2 0.04 0.03 -0.03 -0.04 1.67 1.66 3i8iN1 ARG 104 HG3 0.05 0.24 0.08 -0.04 1.67 2.00 3i8iN1 ARG 104 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.18 3i8iN1 ARG 104 HD3 0.02 0.00 -0.01 -0.04 3.22 3.20 3i8iN1 GLU 105 H 0.06 0.07 -0.50 -0.55 8.60 7.69 3i8iN1 GLU 105 HA 0.05 0.04 0.30 -0.75 4.29 3.93 3i8iN1 GLU 105 HB2 0.05 -0.06 -0.05 -0.04 2.09 2.00 3i8iN1 GLU 105 HB3 0.06 0.10 -0.23 -0.04 1.99 1.88 3i8iN1 GLU 105 HG2 0.05 0.05 -0.02 -0.04 2.34 2.38 3i8iN1 GLU 105 HG3 0.04 0.03 0.01 -0.04 2.34 2.39 3i8iN1 LEU 106 H 0.06 0.61 -0.31 -0.55 8.37 8.18 3i8iN1 LEU 106 HA 0.22 0.03 0.35 -0.75 4.35 4.19 3i8iN1 LEU 106 HB2 0.05 0.16 0.08 -0.04 1.64 1.89 3i8iN1 LEU 106 HB3 0.13 0.03 -0.00 -0.04 1.64 1.75 3i8iN1 LEU 106 HG -0.03 -0.05 0.13 -0.04 1.64 1.66 3i8iN1 LEU 106 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.79 3i8iN1 LEU 106 HD23 -0.14 0.03 0.06 -0.04 0.89 0.80 3i8iN1 ARG 107 H 0.07 0.50 -0.29 -0.55 8.46 8.19 3i8iN1 ARG 107 HA 0.05 0.01 0.30 -0.75 4.34 3.94 3i8iN1 ARG 107 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 3i8iN1 ARG 107 HB3 0.03 -0.01 0.09 -0.04 1.80 1.87 3i8iN1 ARG 107 HG2 0.02 -0.00 -0.08 -0.04 1.67 1.56 3i8iN1 ARG 107 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.60 3i8iN1 ARG 107 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 3i8iN1 ARG 107 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3i8iN1 GLU 108 H 0.04 0.27 -0.04 -0.55 8.60 8.32 3i8iN1 GLU 108 HA 0.01 0.03 0.37 -0.75 4.29 3.94 3i8iN1 GLU 108 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 3i8iN1 GLU 108 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 3i8iN1 GLU 108 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 3i8iN1 GLU 108 HG3 0.03 -0.01 0.02 -0.04 2.34 2.33 3i8iN1 LYS 109 H 0.08 0.44 -0.34 -0.55 8.42 8.05 3i8iN1 LYS 109 HA 0.01 0.07 0.59 -0.75 4.32 4.24 3i8iN1 LYS 109 HB2 0.32 -0.03 0.11 -0.04 1.87 2.22 3i8iN1 LYS 109 HB3 0.25 0.06 0.13 -0.04 1.79 2.19 3i8iN1 LYS 109 HG2 0.09 -0.01 -0.04 -0.04 1.46 1.46 3i8iN1 LYS 109 HG3 0.16 -0.12 0.03 -0.04 1.46 1.49 3i8iN1 LYS 109 HD2 0.11 0.07 0.02 -0.04 1.69 1.85 3i8iN1 LYS 109 HD3 0.05 0.04 0.03 -0.04 1.68 1.75 3i8iN1 LYS 109 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.93 3i8iN1 LYS 109 HE3 0.05 -0.04 -0.06 -0.04 2.99 2.90 3i8iN1 GLY 110 H -0.03 0.36 -0.42 -0.55 8.43 7.79 3i8iN1 GLY 110 HA2 -0.12 0.01 0.31 -0.51 4.01 3.70 3i8iN1 GLY 110 HA3 -0.27 0.15 0.78 -0.51 4.01 4.17 3i8iN1 PHE 111 H 0.05 0.71 0.10 -0.55 8.34 8.65 3i8iN1 PHE 111 HA -0.01 0.17 0.68 -0.75 4.62 4.70 3i8iN1 PHE 111 HB2 -0.01 -0.02 0.15 -0.04 3.15 3.22 3i8iN1 PHE 111 HB3 -0.02 -0.10 0.09 -0.04 3.06 2.99 3i8iN1 PHE 111 HD2 -0.01 0.02 0.01 -0.04 7.28 7.26 3i8iN1 PHE 111 HE2 -0.01 0.12 -0.01 -0.04 7.38 7.44 3i8iN1 PHE 111 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 3i8iN1 MET 112 H -0.01 0.45 -0.14 -0.55 8.47 8.22 3i8iN1 MET 112 HA 0.03 0.06 0.24 -0.75 4.52 4.09 3i8iN1 MET 112 HB2 0.00 -0.14 0.20 -0.04 2.15 2.17 3i8iN1 MET 112 HB3 0.00 0.02 0.01 -0.04 2.03 2.02 3i8iN1 MET 112 HG2 -0.03 0.19 0.05 -0.04 2.63 2.80 3i8iN1 MET 112 HG3 -0.02 0.01 0.04 -0.04 2.56 2.54 3i8iN1 MET 112 HE3 -0.04 0.05 0.00 -0.04 2.10 2.07 3i8iN1 LYS 113 H 0.02 0.17 0.04 -0.55 8.42 8.10 3i8iN1 LYS 113 HA 0.01 0.04 0.32 -0.75 4.32 3.94 3i8iN1 LYS 113 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 3i8iN1 LYS 113 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 3i8iN1 LYS 113 HG2 -0.00 -0.01 -0.12 -0.04 1.46 1.28 3i8iN1 LYS 113 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 3i8iN1 LYS 113 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3i8iN1 LYS 113 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3i8iN1 LYS 113 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.86 3i8iN1 LYS 113 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 3i8iN1 ILE 114 H 0.06 0.08 -0.42 -0.55 8.25 7.42 3i8iN1 ILE 114 HA -0.01 0.01 0.25 -0.75 4.18 3.68 3i8iN1 ILE 114 HB 0.06 0.14 0.03 -0.04 1.89 2.09 3i8iN1 ILE 114 HG12 0.07 -0.10 -0.01 -0.04 1.49 1.40 3i8iN1 ILE 114 HG13 0.03 0.04 -0.05 -0.04 1.21 1.19 3i8iN1 ILE 114 HG23 -0.06 -0.00 -0.19 -0.04 0.93 0.64 3i8iN1 ILE 114 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 3i8iN1 VAL 115 H 0.05 0.51 -0.01 -0.55 8.24 8.25 3i8iN1 VAL 115 HA 0.02 -0.03 0.23 -0.75 4.13 3.60 3i8iN1 VAL 115 HB 0.03 -0.08 -0.01 -0.04 2.12 2.02 3i8iN1 VAL 115 HG13 0.06 0.07 -0.09 -0.04 0.97 0.97 3i8iN1 VAL 115 HG23 0.03 0.11 -0.13 -0.04 0.95 0.91 3i8iN1 SER 116 H 0.01 0.38 -0.65 -0.55 8.46 7.66 3i8iN1 SER 116 HA 0.01 -0.01 0.41 -0.75 4.49 4.15 3i8iN1 SER 116 HB2 0.01 -0.12 -0.03 -0.04 3.95 3.77 3i8iN1 SER 116 HB3 0.00 0.39 0.31 -0.04 3.93 4.59 3i8iN1 LEU 117 H -0.01 0.45 0.12 -0.55 8.37 8.38 3i8iN1 LEU 117 HA -0.02 -0.03 0.23 -0.75 4.35 3.78 3i8iN1 LEU 117 HB2 -0.06 0.09 -0.04 -0.04 1.64 1.59 3i8iN1 LEU 117 HB3 -0.06 -0.20 0.16 -0.04 1.64 1.50 3i8iN1 LEU 117 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 3i8iN1 LEU 117 HD13 -0.02 0.16 -0.18 -0.04 0.93 0.85 3i8iN1 LEU 117 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 3i8iN1 ALA 118 H -0.01 0.17 -1.37 -0.55 8.40 6.65 3i8iN1 ALA 118 HA -0.02 0.08 0.45 -0.75 4.34 4.09 3i8iN1 ALA 118 HB3 0.00 0.04 -0.11 -0.04 1.41 1.31 3i8iN1 PRO 119 HA 0.03 0.10 0.54 -0.51 4.44 4.60 3i8iN1 PRO 119 HB2 0.05 -0.05 0.00 -0.04 2.28 2.24 3i8iN1 PRO 119 HB3 0.06 0.01 0.13 -0.04 2.02 2.17 3i8iN1 PRO 119 HG2 0.06 0.04 -0.04 -0.04 2.03 2.05 3i8iN1 PRO 119 HG3 0.09 -0.25 0.15 -0.04 2.03 1.98 3i8iN1 PRO 119 HD2 0.02 0.28 0.14 -0.04 3.68 4.09 3i8iN1 PRO 119 HD3 0.03 0.30 0.20 -0.04 3.65 4.13 3i8iN1 GLU 120 H 0.04 0.29 -0.18 -0.55 8.60 8.21 3i8iN1 GLU 120 HA 0.03 0.11 0.55 -0.75 4.29 4.23 3i8iN1 GLU 120 HB2 0.04 0.11 -0.12 -0.04 2.09 2.09 3i8iN1 GLU 120 HB3 0.06 -0.08 -0.09 -0.04 1.99 1.84 3i8iN1 GLU 120 HG2 0.06 -0.11 -0.27 -0.04 2.34 1.98 3i8iN1 GLU 120 HG3 0.04 0.09 -0.11 -0.04 2.34 2.32 3i8iN1 VAL 121 H 0.04 0.22 0.11 -0.55 8.24 8.06 3i8iN1 VAL 121 HA 0.07 0.21 0.93 -0.75 4.13 4.58 3i8iN1 VAL 121 HB 0.03 -0.02 0.09 -0.04 2.12 2.19 3i8iN1 VAL 121 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 3i8iN1 VAL 121 HG23 0.03 0.02 -0.11 -0.04 0.95 0.84 3i8iN1 LEU 122 H 0.12 0.69 0.27 -0.55 8.37 8.91 3i8iN1 LEU 122 HA 0.03 0.25 0.71 -0.75 4.35 4.60 3i8iN1 LEU 122 HB2 0.06 -0.00 0.01 -0.04 1.64 1.68 3i8iN1 LEU 122 HB3 -0.02 0.03 0.04 -0.04 1.64 1.65 3i8iN1 LEU 122 HG 0.08 -0.06 -0.61 -0.04 1.64 1.00 3i8iN1 LEU 122 HD13 0.02 0.00 -0.07 -0.04 0.93 0.83 3i8iN1 LEU 122 HD23 0.02 0.08 -0.09 -0.04 0.89 0.86