============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 4 1.040 42.889 8.815 8.553 -99.200 -91.000 TRP6 4 1.020 42.252 9.874 6.555 -99.200 -91.000 TYR 27 0.840 43.633 7.540 13.298 -99.200 -91.000 HIS 34 0.900 45.058 26.984 28.554 -99.200 -91.000 PHE 66 1.000 47.377 19.466 13.129 -99.200 -91.000 PHE 75 1.000 29.912 23.175 28.997 -99.200 -91.000 PHE 76 1.000 34.455 26.668 29.359 -99.200 -91.000 HIS 91 0.900 36.420 16.045 7.584 -99.200 -91.000 TYR 92 0.840 34.957 20.407 16.970 -99.200 -91.000 PHE 93 1.000 35.099 12.105 17.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ic5A1 ASN -1 HA -0.06 0.01 0.24 -0.75 4.76 4.19 3ic5A1 ASN -1 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.85 3ic5A1 ASN -1 HB3 -0.04 -0.11 0.11 -0.04 2.79 2.71 3ic5A1 ASN -1 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 3ic5A1 ASN -1 HD22 -0.02 -0.05 -0.01 -0.04 7.74 7.62 3ic5A1 ALA 0 H -0.06 0.07 0.04 -0.55 8.40 7.91 3ic5A1 ALA 0 HA -0.07 0.10 -0.02 -0.75 4.34 3.59 3ic5A1 ALA 0 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.40 3ic5A1 ARG 2 HA -0.34 -0.02 0.23 -0.75 4.34 3.45 3ic5A1 ARG 2 HB2 -0.06 -0.09 -0.28 -0.04 1.90 1.43 3ic5A1 ARG 2 HB3 -0.03 -0.05 -0.50 -0.04 1.80 1.18 3ic5A1 ARG 2 HG2 -0.07 -0.09 -0.38 -0.04 1.67 1.08 3ic5A1 ARG 2 HG3 -0.10 0.15 -0.02 -0.04 1.67 1.67 3ic5A1 ARG 2 HD2 -0.02 -0.11 -0.22 -0.04 3.22 2.82 3ic5A1 ARG 2 HD3 0.02 0.15 -0.37 -0.04 3.22 2.97 3ic5A1 TRP 3 H -0.37 0.52 0.30 -0.55 7.97 7.87 3ic5A1 TRP 3 HA -0.02 0.04 0.71 -0.75 4.62 4.59 3ic5A1 TRP 3 HB2 -0.29 -0.01 0.21 -0.04 3.23 3.09 3ic5A1 TRP 3 HB3 0.06 -0.06 0.00 -0.04 3.23 3.19 3ic5A1 TRP 3 HD1 -0.96 -0.00 0.05 -0.04 7.22 6.27 3ic5A1 TRP 3 HE1 -0.15 -0.05 0.02 -0.04 10.20 9.98 3ic5A1 TRP 3 HE3 0.02 -0.00 0.10 -0.04 7.59 7.66 3ic5A1 TRP 3 HZ2 -0.04 -0.04 -0.00 -0.04 7.44 7.32 3ic5A1 TRP 3 HZ3 0.03 0.01 0.03 -0.04 7.13 7.16 3ic5A1 TRP 3 HH2 0.00 -0.03 -0.00 -0.04 7.19 7.12 3ic5A1 ASN 4 H 0.31 0.12 0.26 -0.55 8.53 8.67 3ic5A1 ASN 4 HA 0.23 0.15 0.77 -0.75 4.76 5.15 3ic5A1 ASN 4 HB2 0.08 0.14 0.11 -0.04 2.88 3.17 3ic5A1 ASN 4 HB3 0.13 -0.16 0.33 -0.04 2.79 3.05 3ic5A1 ASN 4 HD21 -0.50 -0.06 -0.09 -0.04 7.03 6.33 3ic5A1 ASN 4 HD22 -0.28 0.43 0.17 -0.04 7.74 8.02 3ic5A1 ILE 5 H 0.29 0.81 0.37 -0.55 8.25 9.17 3ic5A1 ILE 5 HA 0.19 0.19 0.85 -0.75 4.18 4.65 3ic5A1 ILE 5 HB 0.11 0.06 0.13 -0.04 1.89 2.14 3ic5A1 ILE 5 HG12 0.37 0.16 -0.15 -0.04 1.49 1.83 3ic5A1 ILE 5 HG13 0.11 -0.06 -0.11 -0.04 1.21 1.11 3ic5A1 ILE 5 HG23 -0.03 -0.04 -0.27 -0.04 0.93 0.56 3ic5A1 ILE 5 HD13 0.18 -0.02 -0.26 -0.04 0.88 0.74 3ic5A1 CYS 6 H -0.16 0.63 0.42 -0.55 8.50 8.84 3ic5A1 CYS 6 HA -0.42 0.30 1.07 -0.75 4.58 4.78 3ic5A1 CYS 6 HB2 -2.50 0.10 -0.03 -0.04 2.97 0.50 3ic5A1 CYS 6 HB3 -0.58 -0.06 0.14 -0.04 2.97 2.43 3ic5A1 VAL 7 H -0.13 0.86 0.36 -0.55 8.24 8.79 3ic5A1 VAL 7 HA -0.05 0.16 0.94 -0.75 4.13 4.43 3ic5A1 VAL 7 HB -0.04 0.02 0.15 -0.04 2.12 2.21 3ic5A1 VAL 7 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 3ic5A1 VAL 7 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 3ic5A1 VAL 8 H -0.01 0.64 0.28 -0.55 8.24 8.60 3ic5A1 VAL 8 HA -0.03 0.23 0.85 -0.75 4.13 4.43 3ic5A1 VAL 8 HB 0.03 -0.10 0.13 -0.04 2.12 2.15 3ic5A1 VAL 8 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 3ic5A1 VAL 8 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.73 3ic5A1 GLY 9 H -0.01 0.84 0.29 -0.55 8.43 9.00 3ic5A1 GLY 9 HA2 0.00 -0.16 0.43 -0.51 4.01 3.76 3ic5A1 GLY 9 HA3 -0.01 0.16 0.59 -0.51 4.01 4.25 3ic5A1 ALA 10 H -0.04 0.01 0.09 -0.55 8.40 7.92 3ic5A1 ALA 10 HA -0.02 0.32 0.67 -0.75 4.34 4.55 3ic5A1 ALA 10 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.28 3ic5A1 GLY 11 H -0.02 0.09 -0.29 -0.55 8.43 7.66 3ic5A1 GLY 11 HA2 -0.01 0.17 0.59 -0.51 4.01 4.25 3ic5A1 GLY 11 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.83 3ic5A1 LYS 12 H -0.00 0.12 0.16 -0.55 8.42 8.14 3ic5A1 LYS 12 HA -0.01 0.13 0.18 -0.75 4.32 3.87 3ic5A1 LYS 12 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 3ic5A1 LYS 12 HB3 -0.00 -0.03 0.19 -0.04 1.79 1.91 3ic5A1 LYS 12 HG2 -0.00 0.06 -0.20 -0.04 1.46 1.27 3ic5A1 LYS 12 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 3ic5A1 LYS 12 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 3ic5A1 LYS 12 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 3ic5A1 LYS 12 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 3ic5A1 LYS 12 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3ic5A1 ILE 13 H -0.00 0.04 -0.03 -0.55 8.25 7.70 3ic5A1 ILE 13 HA -0.01 0.12 0.37 -0.75 4.18 3.91 3ic5A1 ILE 13 HB -0.00 -0.03 0.14 -0.04 1.89 1.95 3ic5A1 ILE 13 HG12 -0.00 0.07 0.05 -0.04 1.49 1.56 3ic5A1 ILE 13 HG13 -0.00 -0.08 0.01 -0.04 1.21 1.10 3ic5A1 ILE 13 HG23 -0.00 0.06 -0.18 -0.04 0.93 0.76 3ic5A1 ILE 13 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.73 3ic5A1 GLY 14 H -0.01 -0.11 -0.37 -0.55 8.43 7.40 3ic5A1 GLY 14 HA2 -0.02 0.00 0.36 -0.51 4.01 3.84 3ic5A1 GLY 14 HA3 -0.02 0.18 0.24 -0.51 4.01 3.90 3ic5A1 GLN 15 H -0.01 0.52 -0.33 -0.55 8.47 8.10 3ic5A1 GLN 15 HA -0.01 0.02 0.15 -0.75 4.36 3.77 3ic5A1 GLN 15 HB2 -0.01 0.16 0.09 -0.04 2.15 2.35 3ic5A1 GLN 15 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.99 3ic5A1 GLN 15 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 3ic5A1 GLN 15 HG3 -0.01 0.10 -0.15 -0.04 2.39 2.29 3ic5A1 GLN 15 HE21 -0.01 -0.13 -0.04 -0.04 6.97 6.75 3ic5A1 GLN 15 HE22 -0.01 0.31 0.04 -0.04 7.69 7.98 3ic5A1 ILE 17 HA -0.05 -0.12 0.30 -0.75 4.18 3.56 3ic5A1 ILE 17 HB -0.03 0.01 0.09 -0.04 1.89 1.92 3ic5A1 ILE 17 HG12 -0.08 -0.02 -0.08 -0.04 1.49 1.27 3ic5A1 ILE 17 HG13 -0.10 -0.04 -0.03 -0.04 1.21 0.99 3ic5A1 ILE 17 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.79 3ic5A1 ILE 17 HD13 -0.09 -0.01 -0.01 -0.04 0.88 0.73 3ic5A1 ALA 18 H -0.02 0.74 -0.68 -0.55 8.40 7.89 3ic5A1 ALA 18 HA -0.02 -0.05 0.38 -0.75 4.34 3.89 3ic5A1 ALA 18 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 3ic5A1 ALA 19 H -0.01 0.55 0.23 -0.55 8.40 8.62 3ic5A1 ALA 19 HA 0.00 0.09 0.35 -0.75 4.34 4.03 3ic5A1 ALA 19 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 3ic5A1 LEU 20 H -0.02 0.14 -0.24 -0.55 8.37 7.70 3ic5A1 LEU 20 HA -0.02 0.02 0.37 -0.75 4.35 3.97 3ic5A1 LEU 20 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.60 3ic5A1 LEU 20 HB3 -0.07 0.15 0.12 -0.04 1.64 1.79 3ic5A1 LEU 20 HG -0.08 0.01 -0.19 -0.04 1.64 1.34 3ic5A1 LEU 20 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 3ic5A1 LEU 20 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 3ic5A1 LEU 21 H -0.05 0.62 -0.13 -0.55 8.37 8.27 3ic5A1 LEU 21 HA -0.05 -0.06 0.28 -0.75 4.35 3.76 3ic5A1 LEU 21 HB2 -0.01 0.12 0.06 -0.04 1.64 1.77 3ic5A1 LEU 21 HB3 0.04 -0.03 -0.20 -0.04 1.64 1.41 3ic5A1 LEU 21 HG -0.14 0.15 0.01 -0.04 1.64 1.62 3ic5A1 LEU 21 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 3ic5A1 LEU 21 HD23 -0.47 -0.03 -0.09 -0.04 0.89 0.26 3ic5A1 LYS 22 H 0.01 0.68 -0.09 -0.55 8.42 8.46 3ic5A1 LYS 22 HA 0.05 0.01 0.39 -0.75 4.32 4.01 3ic5A1 LYS 22 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 3ic5A1 LYS 22 HB3 0.01 0.03 0.10 -0.04 1.79 1.90 3ic5A1 LYS 22 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.28 3ic5A1 LYS 22 HG3 0.03 -0.01 0.07 -0.04 1.46 1.51 3ic5A1 LYS 22 HD2 0.02 0.03 -0.19 -0.04 1.69 1.50 3ic5A1 LYS 22 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 3ic5A1 LYS 22 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3ic5A1 LYS 22 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 3ic5A1 THR 23 H 0.02 0.38 -0.32 -0.55 8.28 7.81 3ic5A1 THR 23 HA 0.02 0.02 0.43 -0.75 4.39 4.12 3ic5A1 THR 23 HB 0.01 -0.13 0.10 -0.04 4.32 4.26 3ic5A1 THR 23 HG23 0.01 0.16 0.06 -0.04 1.22 1.40 3ic5A1 SER 24 H 0.06 0.39 -0.33 -0.55 8.46 8.04 3ic5A1 SER 24 HA 0.07 -0.02 0.45 -0.75 4.49 4.23 3ic5A1 SER 24 HB2 0.21 -0.19 0.13 -0.04 3.95 4.05 3ic5A1 SER 24 HB3 0.10 0.11 0.11 -0.04 3.93 4.21 3ic5A1 SER 25 H 0.07 0.02 0.22 -0.55 8.46 8.22 3ic5A1 SER 25 HA 0.02 0.34 0.93 -0.75 4.49 5.03 3ic5A1 SER 25 HB2 0.02 0.00 0.17 -0.04 3.95 4.10 3ic5A1 SER 25 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 3ic5A1 ASN 26 H 0.09 -0.00 -0.02 -0.55 8.53 8.06 3ic5A1 ASN 26 HA -0.15 0.34 0.87 -0.75 4.76 5.06 3ic5A1 ASN 26 HB2 -0.07 -0.03 0.08 -0.04 2.88 2.81 3ic5A1 ASN 26 HB3 -0.28 0.01 0.18 -0.04 2.79 2.66 3ic5A1 ASN 26 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 3ic5A1 ASN 26 HD22 -0.13 0.03 0.03 -0.04 7.74 7.63 3ic5A1 TYR 27 H 0.14 0.27 -0.24 -0.55 8.29 7.91 3ic5A1 TYR 27 HA 0.14 0.24 1.04 -0.75 4.56 5.22 3ic5A1 TYR 27 HB2 0.06 0.05 0.01 -0.04 3.06 3.14 3ic5A1 TYR 27 HB3 0.09 0.06 -0.01 -0.04 2.98 3.08 3ic5A1 TYR 27 HD2 0.12 -0.01 -0.09 -0.04 7.15 7.12 3ic5A1 TYR 27 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.71 3ic5A1 SER 28 H 0.22 0.79 0.33 -0.55 8.46 9.25 3ic5A1 SER 28 HA 0.11 0.20 0.63 -0.75 4.49 4.68 3ic5A1 SER 28 HB2 0.13 -0.08 0.02 -0.04 3.95 3.98 3ic5A1 SER 28 HB3 0.10 -0.02 0.01 -0.04 3.93 3.98 3ic5A1 VAL 29 H 0.10 0.28 0.14 -0.55 8.24 8.22 3ic5A1 VAL 29 HA 0.12 0.32 1.14 -0.75 4.13 4.97 3ic5A1 VAL 29 HB 0.06 -0.04 -0.26 -0.04 2.12 1.84 3ic5A1 VAL 29 HG13 0.04 0.04 -0.01 -0.04 0.97 1.01 3ic5A1 VAL 29 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 3ic5A1 THR 30 H 0.06 0.62 0.38 -0.55 8.28 8.79 3ic5A1 THR 30 HA 0.07 0.31 0.68 -0.75 4.39 4.70 3ic5A1 THR 30 HB 0.08 -0.02 0.03 -0.04 4.32 4.37 3ic5A1 THR 30 HG23 0.12 -0.02 -0.36 -0.04 1.22 0.92 3ic5A1 VAL 31 H 0.01 0.69 0.31 -0.55 8.24 8.70 3ic5A1 VAL 31 HA -0.05 0.25 1.19 -0.75 4.13 4.77 3ic5A1 VAL 31 HB -0.01 -0.02 0.05 -0.04 2.12 2.11 3ic5A1 VAL 31 HG13 -0.02 -0.03 -0.32 -0.04 0.97 0.56 3ic5A1 VAL 31 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 3ic5A1 ALA 32 H -0.05 0.74 0.30 -0.55 8.40 8.84 3ic5A1 ALA 32 HA -0.01 0.40 1.04 -0.75 4.34 5.02 3ic5A1 ALA 32 HB3 -0.03 -0.01 -0.09 -0.04 1.41 1.24 3ic5A1 ASP 33 H -0.01 0.65 0.35 -0.55 8.40 8.84 3ic5A1 ASP 33 HA 0.02 0.02 0.57 -0.75 4.63 4.49 3ic5A1 ASP 33 HB2 -0.05 0.12 -0.26 -0.04 2.71 2.48 3ic5A1 ASP 33 HB3 -0.10 0.11 -0.09 -0.04 2.70 2.58 3ic5A1 HIS 34 H -0.03 0.08 0.18 -0.55 8.41 8.10 3ic5A1 HIS 34 HA 0.01 0.35 0.81 -0.75 4.63 5.04 3ic5A1 HIS 34 HB2 0.01 0.04 0.19 -0.04 3.26 3.45 3ic5A1 HIS 34 HB3 0.01 -0.03 0.19 -0.04 3.20 3.32 3ic5A1 HIS 34 HD2 0.01 0.03 -0.11 -0.04 6.97 6.86 3ic5A1 HIS 34 HE1 0.00 0.00 0.06 -0.04 7.75 7.78 3ic5A1 ASP 35 H -0.46 0.01 -0.10 -0.55 8.40 7.30 3ic5A1 ASP 35 HA -0.09 0.18 0.65 -0.75 4.63 4.62 3ic5A1 ASP 35 HB2 -0.40 0.06 0.07 -0.04 2.71 2.39 3ic5A1 ASP 35 HB3 -0.28 -0.02 0.17 -0.04 2.70 2.53 3ic5A1 LEU 36 H -0.03 0.26 0.21 -0.55 8.37 8.26 3ic5A1 LEU 36 HA -0.03 0.13 0.31 -0.75 4.35 4.01 3ic5A1 LEU 36 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.71 3ic5A1 LEU 36 HB3 -0.01 0.07 0.06 -0.04 1.64 1.72 3ic5A1 LEU 36 HG 0.00 0.03 0.08 -0.04 1.64 1.72 3ic5A1 LEU 36 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 3ic5A1 LEU 36 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 3ic5A1 ALA 37 H -0.02 0.07 -0.09 -0.55 8.40 7.81 3ic5A1 ALA 37 HA -0.01 0.17 0.56 -0.75 4.34 4.30 3ic5A1 ALA 37 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3ic5A1 ALA 38 H -0.05 -0.00 -0.20 -0.55 8.40 7.60 3ic5A1 ALA 38 HA -0.03 0.10 0.43 -0.75 4.34 4.08 3ic5A1 ALA 38 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 3ic5A1 LEU 39 H -0.04 0.28 -0.38 -0.55 8.37 7.68 3ic5A1 LEU 39 HA -0.02 0.05 0.32 -0.75 4.35 3.94 3ic5A1 LEU 39 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 3ic5A1 LEU 39 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.56 3ic5A1 LEU 39 HG -0.05 0.05 -0.13 -0.04 1.64 1.46 3ic5A1 LEU 39 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.65 3ic5A1 LEU 39 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.66 3ic5A1 ALA 40 H -0.02 0.36 -0.19 -0.55 8.40 8.01 3ic5A1 ALA 40 HA -0.00 0.01 0.38 -0.75 4.34 3.97 3ic5A1 ALA 40 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 3ic5A1 VAL 41 H -0.01 0.35 -0.17 -0.55 8.24 7.86 3ic5A1 VAL 41 HA -0.01 0.01 0.52 -0.75 4.13 3.91 3ic5A1 VAL 41 HB -0.01 0.17 0.14 -0.04 2.12 2.37 3ic5A1 VAL 41 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 3ic5A1 VAL 41 HG23 -0.01 0.01 0.09 -0.04 0.95 0.99 3ic5A1 LEU 42 H -0.01 0.24 -0.10 -0.55 8.37 7.95 3ic5A1 LEU 42 HA -0.00 0.03 0.43 -0.75 4.35 4.06 3ic5A1 LEU 42 HB2 -0.01 0.10 0.14 -0.04 1.64 1.84 3ic5A1 LEU 42 HB3 -0.00 0.06 -0.08 -0.04 1.64 1.58 3ic5A1 LEU 42 HG -0.01 -0.05 -0.07 -0.04 1.64 1.47 3ic5A1 LEU 42 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.82 3ic5A1 LEU 42 HD23 -0.02 -0.05 -0.02 -0.04 0.89 0.76 3ic5A1 ASN 43 H -0.00 0.40 -0.10 -0.55 8.53 8.28 3ic5A1 ASN 43 HA 0.01 0.00 0.60 -0.75 4.76 4.61 3ic5A1 ASN 43 HB2 0.00 0.00 0.12 -0.04 2.88 2.96 3ic5A1 ASN 43 HB3 0.00 0.00 -0.03 -0.04 2.79 2.72 3ic5A1 ASN 43 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.94 3ic5A1 ASN 43 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 3ic5A1 ARG 44 H -0.00 0.42 -0.30 -0.55 8.46 8.02 3ic5A1 ARG 44 HA 0.00 0.04 0.41 -0.75 4.34 4.04 3ic5A1 ARG 44 HB2 -0.00 0.12 0.26 -0.04 1.90 2.23 3ic5A1 ARG 44 HB3 0.00 -0.09 0.14 -0.04 1.80 1.81 3ic5A1 ARG 44 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 3ic5A1 ARG 44 HG3 -0.00 0.08 -0.02 -0.04 1.67 1.69 3ic5A1 ARG 44 HD2 0.00 -0.01 0.02 -0.04 3.22 3.18 3ic5A1 ARG 44 HD3 -0.00 -0.07 -0.02 -0.04 3.22 3.09 3ic5A1 GLY 46 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 3ic5A1 GLY 46 HA3 0.01 -0.08 0.27 -0.51 4.01 3.70 3ic5A1 VAL 47 H 0.01 0.67 0.25 -0.55 8.24 8.62 3ic5A1 VAL 47 HA 0.02 0.13 0.91 -0.75 4.13 4.44 3ic5A1 VAL 47 HB 0.01 -0.06 0.02 -0.04 2.12 2.05 3ic5A1 VAL 47 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 3ic5A1 VAL 47 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3ic5A1 ALA 48 H 0.04 0.23 0.22 -0.55 8.40 8.35 3ic5A1 ALA 48 HA 0.03 0.03 0.58 -0.75 4.34 4.23 3ic5A1 ALA 48 HB3 0.06 0.03 0.16 -0.04 1.41 1.62 3ic5A1 THR 49 H 0.03 0.20 0.25 -0.55 8.28 8.21 3ic5A1 THR 49 HA 0.02 0.26 1.07 -0.75 4.39 4.99 3ic5A1 THR 49 HB 0.00 -0.12 0.03 -0.04 4.32 4.19 3ic5A1 THR 49 HG23 0.00 0.09 -0.22 -0.04 1.22 1.05 3ic5A1 LYS 50 H 0.01 0.44 0.30 -0.55 8.42 8.62 3ic5A1 LYS 50 HA 0.03 0.08 0.74 -0.75 4.32 4.42 3ic5A1 LYS 50 HB2 0.07 0.09 -0.40 -0.04 1.87 1.59 3ic5A1 LYS 50 HB3 0.04 -0.08 -0.07 -0.04 1.79 1.64 3ic5A1 LYS 50 HG2 0.05 0.02 -0.23 -0.04 1.46 1.26 3ic5A1 LYS 50 HG3 0.06 0.02 0.00 -0.04 1.46 1.50 3ic5A1 LYS 50 HD2 0.09 -0.05 -0.16 -0.04 1.69 1.53 3ic5A1 LYS 50 HD3 0.09 -0.06 -0.07 -0.04 1.68 1.60 3ic5A1 LYS 50 HE2 0.10 -0.06 -0.04 -0.04 2.99 2.95 3ic5A1 LYS 50 HE3 0.22 -0.01 -0.10 -0.04 2.99 3.05 3ic5A1 GLN 51 H 0.02 0.16 0.15 -0.55 8.47 8.26 3ic5A1 GLN 51 HA 0.01 0.32 0.87 -0.75 4.36 4.80 3ic5A1 GLN 51 HB2 0.01 -0.03 0.09 -0.04 2.15 2.17 3ic5A1 GLN 51 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 3ic5A1 GLN 51 HG2 0.04 0.05 -0.04 -0.04 2.40 2.42 3ic5A1 GLN 51 HG3 0.02 -0.00 0.05 -0.04 2.39 2.41 3ic5A1 GLN 51 HE21 0.03 -0.08 0.06 -0.04 6.97 6.94 3ic5A1 GLN 51 HE22 0.04 0.46 0.15 -0.04 7.69 8.29 3ic5A1 VAL 52 H 0.04 0.37 0.05 -0.55 8.24 8.16 3ic5A1 VAL 52 HA 0.03 0.24 0.73 -0.75 4.13 4.39 3ic5A1 VAL 52 HB 0.03 -0.08 -0.10 -0.04 2.12 1.93 3ic5A1 VAL 52 HG13 0.03 0.06 -0.37 -0.04 0.97 0.64 3ic5A1 VAL 52 HG23 0.04 -0.03 -0.36 -0.04 0.95 0.55 3ic5A1 ASP 53 H 0.03 0.32 -0.02 -0.55 8.40 8.19 3ic5A1 ASP 53 HA 0.04 0.04 0.62 -0.75 4.63 4.58 3ic5A1 ASP 53 HB2 0.04 0.17 -0.08 -0.04 2.71 2.80 3ic5A1 ASP 53 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 3ic5A1 ALA 54 H -0.00 0.18 0.04 -0.55 8.40 8.07 3ic5A1 ALA 54 HA 0.00 0.15 0.27 -0.75 4.34 4.01 3ic5A1 ALA 54 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3ic5A1 LYS 55 H -0.01 0.02 -0.39 -0.55 8.42 7.49 3ic5A1 LYS 55 HA -0.01 0.17 0.69 -0.75 4.32 4.41 3ic5A1 LYS 55 HB2 -0.01 -0.02 -0.04 -0.04 1.87 1.76 3ic5A1 LYS 55 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 3ic5A1 LYS 55 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 3ic5A1 LYS 55 HG3 -0.03 -0.12 -0.04 -0.04 1.46 1.23 3ic5A1 LYS 55 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3ic5A1 LYS 55 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 3ic5A1 LYS 55 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 3ic5A1 LYS 55 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 3ic5A1 ASP 56 H 0.00 0.45 -0.32 -0.55 8.40 7.98 3ic5A1 ASP 56 HA 0.00 0.17 0.87 -0.75 4.63 4.93 3ic5A1 ASP 56 HB2 0.00 0.05 0.03 -0.04 2.71 2.75 3ic5A1 ASP 56 HB3 0.01 0.09 0.22 -0.04 2.70 2.98 3ic5A1 GLU 57 H -0.00 0.29 -0.10 -0.55 8.60 8.24 3ic5A1 GLU 57 HA -0.00 0.08 0.31 -0.75 4.29 3.92 3ic5A1 GLU 57 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 3ic5A1 GLU 57 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 3ic5A1 GLU 57 HG2 -0.01 0.01 0.01 -0.04 2.34 2.30 3ic5A1 GLU 57 HG3 -0.01 0.04 -0.07 -0.04 2.34 2.26 3ic5A1 ALA 58 H 0.00 0.11 -0.07 -0.55 8.40 7.89 3ic5A1 ALA 58 HA 0.01 0.15 0.45 -0.75 4.34 4.19 3ic5A1 ALA 58 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 3ic5A1 GLY 59 H 0.01 0.02 -0.25 -0.55 8.43 7.66 3ic5A1 GLY 59 HA2 0.02 0.07 0.39 -0.51 4.01 3.98 3ic5A1 GLY 59 HA3 0.02 0.05 0.27 -0.51 4.01 3.83 3ic5A1 LEU 60 H 0.01 0.48 -0.17 -0.55 8.37 8.14 3ic5A1 LEU 60 HA 0.02 -0.01 0.24 -0.75 4.35 3.85 3ic5A1 LEU 60 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 3ic5A1 LEU 60 HB3 0.00 0.10 0.06 -0.04 1.64 1.76 3ic5A1 LEU 60 HG 0.01 0.08 -0.24 -0.04 1.64 1.44 3ic5A1 LEU 60 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 3ic5A1 LEU 60 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 3ic5A1 ALA 61 H 0.01 0.61 -0.06 -0.55 8.40 8.41 3ic5A1 ALA 61 HA 0.02 0.10 0.39 -0.75 4.34 4.11 3ic5A1 ALA 61 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3ic5A1 LYS 62 H 0.03 0.46 -0.26 -0.55 8.42 8.10 3ic5A1 LYS 62 HA 0.03 0.00 0.31 -0.75 4.32 3.91 3ic5A1 LYS 62 HB2 0.02 0.00 0.16 -0.04 1.87 2.01 3ic5A1 LYS 62 HB3 0.03 0.00 -0.03 -0.04 1.79 1.74 3ic5A1 LYS 62 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 3ic5A1 LYS 62 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 3ic5A1 LYS 62 HD2 0.02 -0.04 -0.13 -0.04 1.69 1.50 3ic5A1 LYS 62 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 3ic5A1 LYS 62 HE2 0.01 -0.12 -0.07 -0.04 2.99 2.77 3ic5A1 LYS 62 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 3ic5A1 ALA 63 H 0.04 0.55 -0.11 -0.55 8.40 8.35 3ic5A1 ALA 63 HA 0.08 0.05 0.44 -0.75 4.34 4.16 3ic5A1 ALA 63 HB3 0.05 -0.04 0.01 -0.04 1.41 1.39 3ic5A1 LEU 64 H 0.08 0.44 -0.37 -0.55 8.37 7.98 3ic5A1 LEU 64 HA 0.22 0.08 0.56 -0.75 4.35 4.46 3ic5A1 LEU 64 HB2 0.08 0.12 -0.05 -0.04 1.64 1.74 3ic5A1 LEU 64 HB3 0.10 -0.06 0.01 -0.04 1.64 1.65 3ic5A1 LEU 64 HG 0.04 0.23 -0.12 -0.04 1.64 1.74 3ic5A1 LEU 64 HD13 0.02 -0.07 -0.25 -0.04 0.93 0.59 3ic5A1 LEU 64 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.57 3ic5A1 GLY 65 H 0.11 0.24 -0.36 -0.55 8.43 7.88 3ic5A1 GLY 65 HA2 0.07 0.10 0.54 -0.51 4.01 4.21 3ic5A1 GLY 65 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 3ic5A1 GLY 66 H 0.01 0.22 0.18 -0.55 8.43 8.29 3ic5A1 GLY 66 HA2 -0.08 -0.03 0.30 -0.51 4.01 3.70 3ic5A1 GLY 66 HA3 -0.20 0.05 0.35 -0.51 4.01 3.70 3ic5A1 PHE 67 H 0.13 0.28 -0.22 -0.55 8.34 7.97 3ic5A1 PHE 67 HA 0.07 0.13 0.89 -0.75 4.62 4.96 3ic5A1 PHE 67 HB2 0.05 0.11 -0.06 -0.04 3.15 3.21 3ic5A1 PHE 67 HB3 0.07 0.01 -0.03 -0.04 3.06 3.07 3ic5A1 PHE 67 HD2 0.06 0.07 -0.52 -0.04 7.28 6.84 3ic5A1 PHE 67 HE2 0.04 0.08 -0.18 -0.04 7.38 7.28 3ic5A1 PHE 67 HZ 0.03 -0.08 -0.16 -0.04 7.32 7.08 3ic5A1 ASP 68 H 0.26 0.36 0.36 -0.55 8.40 8.82 3ic5A1 ASP 68 HA 0.16 0.10 0.68 -0.75 4.63 4.82 3ic5A1 ASP 68 HB2 0.33 0.02 0.22 -0.04 2.71 3.24 3ic5A1 ASP 68 HB3 0.27 -0.05 0.10 -0.04 2.70 2.98 3ic5A1 ALA 69 H 0.22 0.42 0.19 -0.55 8.40 8.69 3ic5A1 ALA 69 HA 0.14 0.28 0.68 -0.75 4.34 4.68 3ic5A1 ALA 69 HB3 0.05 -0.02 -0.15 -0.04 1.41 1.25 3ic5A1 VAL 70 H 0.12 0.71 0.31 -0.55 8.24 8.83 3ic5A1 VAL 70 HA -0.03 0.33 1.00 -0.75 4.13 4.68 3ic5A1 VAL 70 HB 0.23 -0.03 0.11 -0.04 2.12 2.39 3ic5A1 VAL 70 HG13 0.11 -0.04 -0.23 -0.04 0.97 0.76 3ic5A1 VAL 70 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 3ic5A1 ILE 71 H -0.02 0.73 0.35 -0.55 8.25 8.76 3ic5A1 ILE 71 HA -0.01 0.22 1.06 -0.75 4.18 4.69 3ic5A1 ILE 71 HB -0.02 -0.01 0.13 -0.04 1.89 1.94 3ic5A1 ILE 71 HG12 -0.04 -0.02 -0.05 -0.04 1.49 1.34 3ic5A1 ILE 71 HG13 -0.05 -0.03 -0.27 -0.04 1.21 0.82 3ic5A1 ILE 71 HG23 0.10 0.01 -0.14 -0.04 0.93 0.85 3ic5A1 ILE 71 HD13 -0.16 0.02 -0.11 -0.04 0.88 0.58 3ic5A1 SER 72 H -0.15 0.43 0.28 -0.55 8.46 8.48 3ic5A1 SER 72 HA 0.05 0.12 0.83 -0.75 4.49 4.74 3ic5A1 SER 72 HB2 0.23 0.07 0.06 -0.04 3.95 4.26 3ic5A1 SER 72 HB3 -0.01 -0.07 0.16 -0.04 3.93 3.97 3ic5A1 ALA 73 H -0.00 0.92 0.27 -0.55 8.40 9.04 3ic5A1 ALA 73 HA -0.01 0.20 0.20 -0.75 4.34 3.97 3ic5A1 ALA 73 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 3ic5A1 ALA 74 H -0.02 0.07 -0.09 -0.55 8.40 7.81 3ic5A1 ALA 74 HA -0.06 0.14 0.77 -0.75 4.34 4.44 3ic5A1 ALA 74 HB3 -0.05 0.04 -0.02 -0.04 1.41 1.34 3ic5A1 PRO 75 HA -0.20 0.02 0.45 -0.51 4.44 4.20 3ic5A1 PRO 75 HB2 -2.10 -0.09 0.03 -0.04 2.28 0.08 3ic5A1 PRO 75 HB3 -0.64 0.10 0.14 -0.04 2.02 1.58 3ic5A1 PRO 75 HG2 -0.71 0.08 0.09 -0.04 2.03 1.45 3ic5A1 PRO 75 HG3 -0.25 0.11 0.11 -0.04 2.03 1.95 3ic5A1 PRO 75 HD2 -0.24 0.11 0.20 -0.04 3.68 3.70 3ic5A1 PRO 75 HD3 -0.13 0.16 0.22 -0.04 3.65 3.86 3ic5A1 PHE 76 H 0.10 0.16 0.20 -0.55 8.34 8.24 3ic5A1 PHE 76 HA -0.07 0.12 0.45 -0.75 4.62 4.37 3ic5A1 PHE 76 HB2 -0.01 0.10 0.11 -0.04 3.15 3.31 3ic5A1 PHE 76 HB3 -0.03 -0.01 0.17 -0.04 3.06 3.15 3ic5A1 PHE 76 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 3ic5A1 PHE 76 HE2 0.12 0.04 -0.02 -0.04 7.38 7.48 3ic5A1 PHE 76 HZ 0.12 0.06 -0.01 -0.04 7.32 7.45 3ic5A1 PHE 77 H -1.31 0.02 -0.36 -0.55 8.34 6.14 3ic5A1 PHE 77 HA -0.23 0.16 0.29 -0.75 4.62 4.09 3ic5A1 PHE 77 HB2 -0.24 0.06 0.10 -0.04 3.15 3.04 3ic5A1 PHE 77 HB3 -0.68 0.03 0.07 -0.04 3.06 2.44 3ic5A1 PHE 77 HD2 -0.49 0.03 -0.16 -0.04 7.28 6.62 3ic5A1 PHE 77 HE2 -0.14 0.01 -0.01 -0.04 7.38 7.20 3ic5A1 PHE 77 HZ -0.10 0.01 0.01 -0.04 7.32 7.21 3ic5A1 LEU 78 H -0.38 0.45 -0.42 -0.55 8.37 7.47 3ic5A1 LEU 78 HA 0.02 0.16 0.76 -0.75 4.35 4.54 3ic5A1 LEU 78 HB2 -0.16 0.11 -0.03 -0.04 1.64 1.52 3ic5A1 LEU 78 HB3 -0.05 -0.07 0.10 -0.04 1.64 1.59 3ic5A1 LEU 78 HG -0.24 -0.04 -0.06 -0.04 1.64 1.26 3ic5A1 LEU 78 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 3ic5A1 LEU 78 HD23 0.09 0.03 -0.04 -0.04 0.89 0.92 3ic5A1 THR 79 H -0.01 0.55 -0.20 -0.55 8.28 8.07 3ic5A1 THR 79 HA 0.05 -0.04 0.35 -0.75 4.39 3.99 3ic5A1 THR 79 HB 0.08 0.19 0.17 -0.04 4.32 4.72 3ic5A1 THR 79 HG23 0.13 -0.00 -0.12 -0.04 1.22 1.19 3ic5A1 PRO 80 HA -0.06 0.09 0.39 -0.51 4.44 4.36 3ic5A1 PRO 80 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 3ic5A1 PRO 80 HB3 -0.01 0.06 0.04 -0.04 2.02 2.08 3ic5A1 PRO 80 HG2 0.04 0.08 0.03 -0.04 2.03 2.14 3ic5A1 PRO 80 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 3ic5A1 PRO 80 HD2 0.03 0.15 -0.17 -0.04 3.68 3.65 3ic5A1 PRO 80 HD3 0.05 0.14 0.06 -0.04 3.65 3.86 3ic5A1 ILE 81 H -0.03 0.15 -0.29 -0.55 8.25 7.53 3ic5A1 ILE 81 HA -0.04 0.08 0.46 -0.75 4.18 3.92 3ic5A1 ILE 81 HB -0.02 0.03 0.14 -0.04 1.89 2.01 3ic5A1 ILE 81 HG12 -0.01 0.01 0.02 -0.04 1.49 1.46 3ic5A1 ILE 81 HG13 -0.00 -0.00 0.05 -0.04 1.21 1.21 3ic5A1 ILE 81 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.79 3ic5A1 ILE 81 HD13 0.00 0.02 0.02 -0.04 0.88 0.89 3ic5A1 ILE 82 H -0.08 0.62 -0.02 -0.55 8.25 8.22 3ic5A1 ILE 82 HA -0.06 0.03 0.30 -0.75 4.18 3.69 3ic5A1 ILE 82 HB -0.04 0.04 0.05 -0.04 1.89 1.90 3ic5A1 ILE 82 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.35 3ic5A1 ILE 82 HG13 -0.02 0.10 0.05 -0.04 1.21 1.29 3ic5A1 ILE 82 HG23 0.10 0.00 -0.14 -0.04 0.93 0.86 3ic5A1 ILE 82 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 3ic5A1 ALA 83 H -0.41 0.67 -0.11 -0.55 8.40 8.00 3ic5A1 ALA 83 HA -0.97 0.02 0.31 -0.75 4.34 2.96 3ic5A1 ALA 83 HB3 -0.49 0.00 0.05 -0.04 1.41 0.93 3ic5A1 LYS 84 H -0.15 0.42 -0.30 -0.55 8.42 7.83 3ic5A1 LYS 84 HA -0.07 0.03 0.44 -0.75 4.32 3.98 3ic5A1 LYS 84 HB2 -0.06 0.09 0.16 -0.04 1.87 2.02 3ic5A1 LYS 84 HB3 -0.06 0.08 0.19 -0.04 1.79 1.97 3ic5A1 LYS 84 HG2 -0.03 -0.02 -0.11 -0.04 1.46 1.26 3ic5A1 LYS 84 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 3ic5A1 LYS 84 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3ic5A1 LYS 84 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 3ic5A1 LYS 84 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.87 3ic5A1 LYS 84 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 3ic5A1 ALA 85 H -0.08 0.45 -0.17 -0.55 8.40 8.06 3ic5A1 ALA 85 HA -0.01 -0.01 0.30 -0.75 4.34 3.86 3ic5A1 ALA 85 HB3 -0.02 0.00 -0.07 -0.04 1.41 1.28 3ic5A1 ALA 86 H -0.07 0.59 -0.14 -0.55 8.40 8.24 3ic5A1 ALA 86 HA 0.05 0.05 0.38 -0.75 4.34 4.06 3ic5A1 ALA 86 HB3 0.06 0.02 -0.03 -0.04 1.41 1.42 3ic5A1 LYS 87 H -0.04 0.52 -0.15 -0.55 8.42 8.20 3ic5A1 LYS 87 HA 0.00 0.10 0.48 -0.75 4.32 4.15 3ic5A1 LYS 87 HB2 -0.01 0.02 0.14 -0.04 1.87 1.97 3ic5A1 LYS 87 HB3 -0.02 0.06 0.16 -0.04 1.79 1.95 3ic5A1 LYS 87 HG2 -0.00 -0.00 -0.13 -0.04 1.46 1.29 3ic5A1 LYS 87 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 3ic5A1 LYS 87 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 3ic5A1 LYS 87 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3ic5A1 LYS 87 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3ic5A1 LYS 87 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 3ic5A1 ALA 88 H -0.01 0.54 -0.10 -0.55 8.40 8.28 3ic5A1 ALA 88 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 3ic5A1 ALA 88 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 3ic5A1 ALA 89 H 0.02 0.40 -0.38 -0.55 8.40 7.89 3ic5A1 ALA 89 HA 0.03 0.00 0.43 -0.75 4.34 4.05 3ic5A1 ALA 89 HB3 0.06 0.02 -0.10 -0.04 1.41 1.36 3ic5A1 GLY 90 H 0.00 0.44 -0.47 -0.55 8.43 7.85 3ic5A1 GLY 90 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.73 3ic5A1 GLY 90 HA3 -0.01 -0.02 0.58 -0.51 4.01 4.05 3ic5A1 ALA 91 H 0.02 0.51 -0.04 -0.55 8.40 8.33 3ic5A1 ALA 91 HA -0.04 0.29 0.88 -0.75 4.34 4.72 3ic5A1 ALA 91 HB3 0.12 -0.04 -0.21 -0.04 1.41 1.23 3ic5A1 HIS 92 H -0.13 0.51 0.27 -0.55 8.41 8.53 3ic5A1 HIS 92 HA 0.07 0.04 0.59 -0.75 4.63 4.57 3ic5A1 HIS 92 HB2 -0.01 -0.00 0.11 -0.04 3.26 3.32 3ic5A1 HIS 92 HB3 0.02 -0.06 0.03 -0.04 3.20 3.15 3ic5A1 HIS 92 HD2 -0.08 0.09 0.10 -0.04 6.97 7.04 3ic5A1 HIS 92 HE1 0.01 -0.04 0.00 -0.04 7.75 7.68 3ic5A1 TYR 93 H 0.26 0.18 0.17 -0.55 8.29 8.35 3ic5A1 TYR 93 HA 0.08 0.25 0.87 -0.75 4.56 5.00 3ic5A1 TYR 93 HB2 0.04 0.10 -0.04 -0.04 3.06 3.12 3ic5A1 TYR 93 HB3 0.05 -0.02 0.13 -0.04 2.98 3.09 3ic5A1 TYR 93 HD2 0.02 0.07 -0.10 -0.04 7.15 7.09 3ic5A1 TYR 93 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 3ic5A1 PHE 94 H -0.24 0.84 0.37 -0.55 8.34 8.76 3ic5A1 PHE 94 HA -0.27 0.12 0.83 -0.75 4.62 4.55 3ic5A1 PHE 94 HB2 -0.15 0.06 -0.06 -0.04 3.15 2.96 3ic5A1 PHE 94 HB3 -0.21 -0.04 0.20 -0.04 3.06 2.97 3ic5A1 PHE 94 HD2 -0.13 -0.02 -0.03 -0.04 7.28 7.06 3ic5A1 PHE 94 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.22 3ic5A1 PHE 94 HZ -0.07 0.01 -0.05 -0.04 7.32 7.17 3ic5A1 ASP 95 H -0.59 0.24 0.04 -0.55 8.40 7.55 3ic5A1 ASP 95 HA -0.43 -0.01 0.34 -0.75 4.63 3.78 3ic5A1 ASP 95 HB2 -0.08 0.04 0.05 -0.04 2.71 2.68 3ic5A1 ASP 95 HB3 -0.19 0.06 0.17 -0.04 2.70 2.70 3ic5A1 LEU 96 H -0.20 0.39 0.10 -0.55 8.37 8.11 3ic5A1 LEU 96 HA -0.19 0.03 0.42 -0.75 4.35 3.85 3ic5A1 LEU 96 HB2 0.15 -0.04 0.07 -0.04 1.64 1.78 3ic5A1 LEU 96 HB3 0.02 0.28 0.22 -0.04 1.64 2.11 3ic5A1 LEU 96 HG 0.01 0.12 -0.14 -0.04 1.64 1.59 3ic5A1 LEU 96 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 3ic5A1 LEU 96 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 3ic5A1 THR 97 H -0.04 0.33 -0.04 -0.55 8.28 7.98 3ic5A1 THR 97 HA -0.02 -0.04 0.06 -0.75 4.39 3.64 3ic5A1 THR 97 HB 0.02 -0.13 0.08 -0.04 4.32 4.24 3ic5A1 THR 97 HG23 0.02 0.04 -0.31 -0.04 1.22 0.94 3ic5A1 GLU 98 H -0.02 0.33 -0.21 -0.55 8.60 8.15 3ic5A1 GLU 98 HA -0.01 0.12 0.24 -0.75 4.29 3.88 3ic5A1 GLU 98 HB2 -0.01 -0.04 0.00 -0.04 2.09 2.00 3ic5A1 GLU 98 HB3 -0.04 -0.04 -0.43 -0.04 1.99 1.44 3ic5A1 GLU 98 HG2 -0.02 -0.10 -0.17 -0.04 2.34 2.02 3ic5A1 GLU 98 HG3 0.00 0.03 -0.38 -0.04 2.34 1.95 3ic5A1 ASP 99 H 0.01 0.12 -0.43 -0.55 8.40 7.55 3ic5A1 ASP 99 HA 0.01 0.16 0.73 -0.75 4.63 4.78 3ic5A1 ASP 99 HB2 0.03 0.12 -0.17 -0.04 2.71 2.65 3ic5A1 ASP 99 HB3 0.05 -0.07 0.09 -0.04 2.70 2.73 3ic5A1 VAL 100 H -0.00 0.27 0.07 -0.55 8.24 8.03 3ic5A1 VAL 100 HA -0.02 0.19 0.40 -0.75 4.13 3.95 3ic5A1 VAL 100 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 3ic5A1 VAL 100 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 3ic5A1 VAL 100 HG23 -0.01 0.09 -0.00 -0.04 0.95 0.98 3ic5A1 ALA 101 H -0.01 0.09 -0.07 -0.55 8.40 7.87 3ic5A1 ALA 101 HA -0.02 0.15 0.39 -0.75 4.34 4.11 3ic5A1 ALA 101 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 3ic5A1 ALA 102 H -0.01 0.06 -0.23 -0.55 8.40 7.67 3ic5A1 ALA 102 HA -0.05 0.11 0.34 -0.75 4.34 3.98 3ic5A1 ALA 102 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3ic5A1 THR 103 H -0.03 0.46 -0.10 -0.55 8.28 8.06 3ic5A1 THR 103 HA -0.19 -0.02 0.50 -0.75 4.39 3.92 3ic5A1 THR 103 HB -0.03 0.14 0.17 -0.04 4.32 4.56 3ic5A1 THR 103 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.16 3ic5A1 ASN 104 H -0.05 0.72 -0.08 -0.55 8.53 8.57 3ic5A1 ASN 104 HA -0.06 0.02 0.41 -0.75 4.76 4.37 3ic5A1 ASN 104 HB2 -0.04 0.10 0.20 -0.04 2.88 3.09 3ic5A1 ASN 104 HB3 -0.04 -0.04 0.03 -0.04 2.79 2.70 3ic5A1 ASN 104 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.93 3ic5A1 ASN 104 HD22 -0.03 -0.04 -0.04 -0.04 7.74 7.59 3ic5A1 ALA 105 H -0.08 0.35 -0.32 -0.55 8.40 7.81 3ic5A1 ALA 105 HA -0.06 0.04 0.44 -0.75 4.34 4.01 3ic5A1 ALA 105 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 3ic5A1 VAL 106 H -0.19 0.53 -0.03 -0.55 8.24 7.99 3ic5A1 VAL 106 HA -0.16 -0.00 0.45 -0.75 4.13 3.66 3ic5A1 VAL 106 HB -0.36 0.10 0.23 -0.04 2.12 2.05 3ic5A1 VAL 106 HG13 -0.22 -0.02 -0.05 -0.04 0.97 0.64 3ic5A1 VAL 106 HG23 -0.82 0.03 0.07 -0.04 0.95 0.19 3ic5A1 ARG 107 H -0.10 0.73 -0.05 -0.55 8.46 8.48 3ic5A1 ARG 107 HA -0.04 -0.03 0.37 -0.75 4.34 3.88 3ic5A1 ARG 107 HB2 -0.06 0.11 0.18 -0.04 1.90 2.08 3ic5A1 ARG 107 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.68 3ic5A1 ARG 107 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 3ic5A1 ARG 107 HG3 -0.05 0.02 0.03 -0.04 1.67 1.63 3ic5A1 ARG 107 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.02 3ic5A1 ARG 107 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.12 3ic5A1 ALA 108 H -0.05 0.55 -0.19 -0.55 8.40 8.16 3ic5A1 ALA 108 HA -0.03 0.00 0.45 -0.75 4.34 4.01 3ic5A1 ALA 108 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 3ic5A1 LEU 109 H -0.05 0.54 -0.02 -0.55 8.37 8.29 3ic5A1 LEU 109 HA -0.02 0.03 0.51 -0.75 4.35 4.11 3ic5A1 LEU 109 HB2 -0.05 0.16 0.26 -0.04 1.64 1.97 3ic5A1 LEU 109 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 3ic5A1 LEU 109 HG -0.02 0.00 0.05 -0.04 1.64 1.63 3ic5A1 LEU 109 HD13 -0.04 0.02 0.04 -0.04 0.93 0.90 3ic5A1 LEU 109 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 3ic5A1 VAL 110 H -0.03 0.56 -0.02 -0.55 8.24 8.20 3ic5A1 VAL 110 HA -0.01 -0.02 0.29 -0.75 4.13 3.63 3ic5A1 VAL 110 HB -0.02 0.17 0.12 -0.04 2.12 2.35 3ic5A1 VAL 110 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 3ic5A1 VAL 110 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 3ic5A1 GLU 111 H -0.02 0.26 -0.72 -0.55 8.60 7.57 3ic5A1 GLU 111 HA -0.01 0.00 0.64 -0.75 4.29 4.17 3ic5A1 GLU 111 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 3ic5A1 GLU 111 HB3 -0.01 0.00 0.08 -0.04 1.99 2.01 3ic5A1 GLU 111 HG2 -0.02 0.33 0.06 -0.04 2.34 2.66 3ic5A1 GLU 111 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 3ic5A1 ASP 112 H -0.02 0.71 0.18 -0.55 8.40 8.72 3ic5A1 ASP 112 HA -0.01 0.03 0.63 -0.75 4.63 4.52 3ic5A1 ASP 112 HB2 -0.02 0.02 0.25 -0.04 2.71 2.93 3ic5A1 ASP 112 HB3 -0.01 -0.07 0.22 -0.04 2.70 2.80 3ic5A1 SER 113 H -0.01 0.53 -0.50 -0.55 8.46 7.94 3ic5A1 SER 113 HA -0.01 0.14 0.59 -0.75 4.49 4.46 3ic5A1 SER 113 HB2 -0.01 0.16 -0.06 -0.04 3.95 4.00 3ic5A1 SER 113 HB3 -0.00 -0.08 -0.00 -0.04 3.93 3.80