============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 9 0.840 6.751 -2.875 2.323 -99.200 -91.000 TYR 18 0.840 -6.568 4.196 10.750 -99.200 -91.000 TYR 29 0.840 -3.700 -1.866 -0.378 -99.200 -91.000 PHE 35 1.000 -0.280 0.960 -2.498 -99.200 -91.000 HIS 50 0.900 -8.049 7.140 -4.304 -99.200 -91.000 PHE 51 1.000 0.301 7.704 -1.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy5A5 ALA 3 HA -0.01 -0.09 0.17 -0.75 4.34 3.65 1iy5A5 ALA 3 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 1iy5A5 VAL 4 H 0.02 0.23 0.02 -0.55 8.24 7.96 1iy5A5 VAL 4 HA 0.05 0.10 0.72 -0.75 4.13 4.24 1iy5A5 VAL 4 HB 0.06 0.16 -0.11 -0.04 2.12 2.19 1iy5A5 VAL 4 HG13 0.13 0.00 0.08 -0.04 0.97 1.13 1iy5A5 VAL 4 HG23 0.11 -0.01 -0.03 -0.04 0.95 0.98 1iy5A5 SER 5 H 0.04 0.16 0.06 -0.55 8.46 8.18 1iy5A5 SER 5 HA 0.00 0.02 0.36 -0.75 4.49 4.12 1iy5A5 SER 5 HB2 0.04 0.02 -0.00 -0.04 3.95 3.97 1iy5A5 SER 5 HB3 0.22 0.04 -0.10 -0.04 3.93 4.05 1iy5A5 VAL 6 H 0.27 0.08 0.36 -0.55 8.24 8.39 1iy5A5 VAL 6 HA 0.11 0.00 0.37 -0.75 4.13 3.86 1iy5A5 VAL 6 HB 0.45 -0.04 0.11 -0.04 2.12 2.60 1iy5A5 VAL 6 HG13 0.22 0.01 -0.13 -0.04 0.97 1.04 1iy5A5 VAL 6 HG23 0.15 -0.04 -0.03 -0.04 0.95 0.98 1iy5A5 ASP 7 H 0.07 0.10 0.06 -0.55 8.40 8.09 1iy5A5 ASP 7 HA 0.02 0.25 0.85 -0.75 4.63 5.01 1iy5A5 ASP 7 HB2 0.03 0.05 0.05 -0.04 2.71 2.80 1iy5A5 ASP 7 HB3 0.04 -0.05 0.25 -0.04 2.70 2.90 1iy5A5 CYS 8 H -0.04 0.33 -0.16 -0.55 8.50 8.08 1iy5A5 CYS 8 HA 0.02 0.06 0.50 -0.75 4.58 4.41 1iy5A5 CYS 8 HB2 -0.20 0.13 0.11 -0.04 2.97 2.96 1iy5A5 CYS 8 HB3 -0.33 0.00 0.20 -0.04 2.97 2.81 1iy5A5 SER 9 H 0.05 0.39 -0.69 -0.55 8.46 7.67 1iy5A5 SER 9 HA 0.03 0.21 0.62 -0.75 4.49 4.59 1iy5A5 SER 9 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.86 1iy5A5 SER 9 HB3 0.03 0.01 -0.03 -0.04 3.93 3.90 1iy5A5 GLU 10 H 0.18 0.04 -0.35 -0.55 8.60 7.92 1iy5A5 GLU 10 HA 0.02 0.26 0.83 -0.75 4.29 4.64 1iy5A5 GLU 10 HB2 -0.04 0.02 0.15 -0.04 2.09 2.18 1iy5A5 GLU 10 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1iy5A5 GLU 10 HG2 0.21 -0.04 -0.00 -0.04 2.34 2.47 1iy5A5 GLU 10 HG3 -0.12 -0.00 -0.04 -0.04 2.34 2.13 1iy5A5 TYR 11 H 0.16 0.24 -0.44 -0.55 8.29 7.69 1iy5A5 TYR 11 HA -0.02 0.18 0.64 -0.75 4.56 4.60 1iy5A5 TYR 11 HB2 -0.05 0.15 -0.06 -0.04 3.06 3.06 1iy5A5 TYR 11 HB3 -0.05 0.01 -0.08 -0.04 2.98 2.82 1iy5A5 TYR 11 HD2 -0.03 -0.12 -0.25 -0.04 7.15 6.71 1iy5A5 TYR 11 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.77 1iy5A5 PRO 12 HA 0.32 -0.01 0.28 -0.51 4.44 4.53 1iy5A5 PRO 12 HB2 0.04 0.10 0.01 -0.04 2.28 2.39 1iy5A5 PRO 12 HB3 0.10 -0.01 0.10 -0.04 2.02 2.16 1iy5A5 PRO 12 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 1iy5A5 PRO 12 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1iy5A5 PRO 12 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 1iy5A5 PRO 12 HD3 0.04 0.13 0.25 -0.04 3.65 4.02 1iy5A5 LYS 13 H -0.02 0.08 0.14 -0.55 8.42 8.06 1iy5A5 LYS 13 HA -0.18 0.31 0.94 -0.75 4.32 4.64 1iy5A5 LYS 13 HB2 -0.16 -0.11 -0.08 -0.04 1.87 1.48 1iy5A5 LYS 13 HB3 -0.23 0.09 0.12 -0.04 1.79 1.73 1iy5A5 LYS 13 HG2 -1.36 -0.22 -0.16 -0.04 1.46 -0.32 1iy5A5 LYS 13 HG3 -0.91 -0.09 -0.04 -0.04 1.46 0.38 1iy5A5 LYS 13 HD2 -0.46 0.16 -0.02 -0.04 1.69 1.33 1iy5A5 LYS 13 HD3 -1.12 0.14 -0.03 -0.04 1.68 0.63 1iy5A5 LYS 13 HE2 -0.24 -0.00 0.05 -0.04 2.99 2.76 1iy5A5 LYS 13 HE3 -0.22 0.02 0.04 -0.04 2.99 2.79 1iy5A5 PRO 14 HA -0.02 0.11 0.47 -0.51 4.44 4.49 1iy5A5 PRO 14 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 1iy5A5 PRO 14 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1iy5A5 PRO 14 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1iy5A5 PRO 14 HG3 -0.04 0.06 0.08 -0.04 2.03 2.08 1iy5A5 PRO 14 HD2 -0.10 0.12 0.25 -0.04 3.68 3.91 1iy5A5 PRO 14 HD3 -0.09 0.24 0.23 -0.04 3.65 3.99 1iy5A5 ALA 15 H -0.05 0.15 -0.20 -0.55 8.40 7.76 1iy5A5 ALA 15 HA -0.00 0.03 0.38 -0.75 4.34 3.99 1iy5A5 ALA 15 HB3 -0.01 0.06 -0.05 -0.04 1.41 1.37 1iy5A5 CYS 16 H 0.01 0.16 0.09 -0.55 8.50 8.20 1iy5A5 CYS 16 HA 0.00 0.23 0.88 -0.75 4.58 4.94 1iy5A5 CYS 16 HB2 0.05 -0.08 0.20 -0.04 2.97 3.10 1iy5A5 CYS 16 HB3 0.07 0.03 0.03 -0.04 2.97 3.06 1iy5A5 THR 17 H 0.02 0.06 0.16 -0.55 8.28 7.98 1iy5A5 THR 17 HA 0.00 0.27 0.84 -0.75 4.39 4.75 1iy5A5 THR 17 HB 0.01 -0.15 0.07 -0.04 4.32 4.21 1iy5A5 THR 17 HG23 0.01 0.05 0.04 -0.04 1.22 1.27 1iy5A5 MET 18 H -0.01 0.19 0.11 -0.55 8.47 8.22 1iy5A5 MET 18 HA -0.06 0.18 0.58 -0.75 4.52 4.47 1iy5A5 MET 18 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.18 1iy5A5 MET 18 HB3 -0.06 0.03 0.16 -0.04 2.03 2.12 1iy5A5 MET 18 HG2 -0.05 0.04 -0.03 -0.04 2.63 2.55 1iy5A5 MET 18 HG3 -0.02 -0.00 -0.02 -0.04 2.56 2.47 1iy5A5 MET 18 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 1iy5A5 GLU 19 H 0.00 -0.07 -0.69 -0.55 8.60 7.29 1iy5A5 GLU 19 HA 0.04 0.01 0.33 -0.75 4.29 3.92 1iy5A5 GLU 19 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 1iy5A5 GLU 19 HB3 0.03 -0.08 0.05 -0.04 1.99 1.95 1iy5A5 GLU 19 HG2 0.06 -0.04 -0.07 -0.04 2.34 2.24 1iy5A5 GLU 19 HG3 0.07 0.09 -0.44 -0.04 2.34 2.02 1iy5A5 TYR 20 H 0.14 0.07 0.20 -0.55 8.29 8.16 1iy5A5 TYR 20 HA 0.01 0.16 0.68 -0.75 4.56 4.66 1iy5A5 TYR 20 HB2 0.01 -0.02 0.22 -0.04 3.06 3.24 1iy5A5 TYR 20 HB3 0.01 -0.02 0.20 -0.04 2.98 3.12 1iy5A5 TYR 20 HD2 0.00 0.01 -0.02 -0.04 7.15 7.11 1iy5A5 TYR 20 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.79 1iy5A5 ARG 21 H 0.13 0.70 0.28 -0.55 8.46 9.02 1iy5A5 ARG 21 HA 0.09 0.20 0.79 -0.75 4.34 4.66 1iy5A5 ARG 21 HB2 0.07 0.01 -0.23 -0.04 1.90 1.71 1iy5A5 ARG 21 HB3 0.02 -0.23 0.14 -0.04 1.80 1.69 1iy5A5 ARG 21 HG2 -0.00 -0.14 -0.13 -0.04 1.67 1.35 1iy5A5 ARG 21 HG3 -0.06 0.09 -0.41 -0.04 1.67 1.25 1iy5A5 ARG 21 HD2 0.08 0.13 0.03 -0.04 3.22 3.42 1iy5A5 ARG 21 HD3 0.11 -0.05 -0.05 -0.04 3.22 3.18 1iy5A5 PRO 22 HA 0.01 0.34 0.48 -0.51 4.44 4.77 1iy5A5 PRO 22 HB2 -0.02 -0.14 0.01 -0.04 2.28 2.09 1iy5A5 PRO 22 HB3 0.02 0.08 0.07 -0.04 2.02 2.14 1iy5A5 PRO 22 HG2 0.00 0.00 0.14 -0.04 2.03 2.14 1iy5A5 PRO 22 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1iy5A5 PRO 22 HD2 0.03 0.11 0.13 -0.04 3.68 3.91 1iy5A5 PRO 22 HD3 0.07 0.21 -0.05 -0.04 3.65 3.84 1iy5A5 LEU 23 H -0.10 0.31 0.15 -0.55 8.37 8.18 1iy5A5 LEU 23 HA -0.53 -0.05 0.92 -0.75 4.35 3.95 1iy5A5 LEU 23 HB2 -0.46 -0.05 -0.03 -0.04 1.64 1.06 1iy5A5 LEU 23 HB3 -1.22 0.03 -0.18 -0.04 1.64 0.23 1iy5A5 LEU 23 HG -0.54 0.04 -0.56 -0.04 1.64 0.54 1iy5A5 LEU 23 HD13 -0.67 -0.03 -0.24 -0.04 0.93 -0.05 1iy5A5 LEU 23 HD23 -2.25 0.03 -0.06 -0.04 0.89 -1.44 1iy5A5 CYS 24 H -0.52 0.21 0.17 -0.55 8.50 7.82 1iy5A5 CYS 24 HA -0.17 0.34 0.88 -0.75 4.58 4.89 1iy5A5 CYS 24 HB2 -1.63 0.30 0.17 -0.04 2.97 1.77 1iy5A5 CYS 24 HB3 -0.43 -0.10 -0.06 -0.04 2.97 2.34 1iy5A5 GLY 25 H 0.13 0.53 0.26 -0.55 8.43 8.80 1iy5A5 GLY 25 HA2 0.25 0.14 0.68 -0.51 4.01 4.57 1iy5A5 GLY 25 HA3 0.54 0.07 0.37 -0.51 4.01 4.47 1iy5A5 SER 26 H 0.20 0.42 -0.39 -0.55 8.46 8.14 1iy5A5 SER 26 HA 0.09 0.08 0.23 -0.75 4.49 4.14 1iy5A5 SER 26 HB2 0.08 0.10 -0.09 -0.04 3.95 4.00 1iy5A5 SER 26 HB3 0.10 -0.19 -0.06 -0.04 3.93 3.74 1iy5A5 ASP 27 H 0.13 -0.06 -0.89 -0.55 8.40 7.04 1iy5A5 ASP 27 HA 0.05 0.16 0.46 -0.75 4.63 4.55 1iy5A5 ASP 27 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 1iy5A5 ASP 27 HB3 0.07 -0.01 0.01 -0.04 2.70 2.74 1iy5A5 ASN 28 H 0.07 0.26 -0.77 -0.55 8.53 7.54 1iy5A5 ASN 28 HA 0.06 -0.01 0.22 -0.75 4.76 4.28 1iy5A5 ASN 28 HB2 0.03 -0.01 -0.45 -0.04 2.88 2.42 1iy5A5 ASN 28 HB3 0.02 0.01 0.25 -0.04 2.79 3.03 1iy5A5 ASN 28 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1iy5A5 ASN 28 HD22 0.02 -0.03 0.00 -0.04 7.74 7.70 1iy5A5 LYS 29 H 0.01 0.15 -0.19 -0.55 8.42 7.83 1iy5A5 LYS 29 HA -0.08 0.23 0.94 -0.75 4.32 4.65 1iy5A5 LYS 29 HB2 -0.06 0.02 -0.19 -0.04 1.87 1.60 1iy5A5 LYS 29 HB3 -0.36 -0.03 -0.11 -0.04 1.79 1.24 1iy5A5 LYS 29 HG2 -0.14 -0.06 0.15 -0.04 1.46 1.37 1iy5A5 LYS 29 HG3 -0.08 0.08 -0.02 -0.04 1.46 1.40 1iy5A5 LYS 29 HD2 -0.29 -0.05 -0.03 -0.04 1.69 1.28 1iy5A5 LYS 29 HD3 -0.25 0.03 0.04 -0.04 1.68 1.46 1iy5A5 LYS 29 HE2 -0.06 0.03 -0.00 -0.04 2.99 2.92 1iy5A5 LYS 29 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 1iy5A5 THR 30 H -0.16 0.18 0.16 -0.55 8.28 7.92 1iy5A5 THR 30 HA -0.12 0.15 0.69 -0.75 4.39 4.36 1iy5A5 THR 30 HB -0.08 0.04 0.09 -0.04 4.32 4.32 1iy5A5 THR 30 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.13 1iy5A5 TYR 31 H -0.04 0.18 0.22 -0.55 8.29 8.10 1iy5A5 TYR 31 HA -0.02 0.21 0.93 -0.75 4.56 4.93 1iy5A5 TYR 31 HB2 -0.25 0.14 0.21 -0.04 3.06 3.12 1iy5A5 TYR 31 HB3 -0.06 -0.15 0.04 -0.04 2.98 2.77 1iy5A5 TYR 31 HD2 -0.07 -0.01 -0.11 -0.04 7.15 6.93 1iy5A5 TYR 31 HE2 0.13 -0.04 0.06 -0.04 6.85 6.96 1iy5A5 GLY 32 H 0.16 0.12 0.19 -0.55 8.43 8.35 1iy5A5 GLY 32 HA2 0.03 0.14 0.56 -0.51 4.01 4.23 1iy5A5 GLY 32 HA3 -0.01 0.02 0.35 -0.51 4.01 3.87 1iy5A5 ASN 33 H 0.08 0.00 0.06 -0.55 8.53 8.12 1iy5A5 ASN 33 HA -0.02 0.38 0.39 -0.75 4.76 4.76 1iy5A5 ASN 33 HB2 0.03 -0.18 0.22 -0.04 2.88 2.91 1iy5A5 ASN 33 HB3 0.01 0.60 0.30 -0.04 2.79 3.66 1iy5A5 ASN 33 HD21 0.02 0.09 0.00 -0.04 7.03 7.10 1iy5A5 ASN 33 HD22 0.02 0.02 0.01 -0.04 7.74 7.76 1iy5A5 LYS 34 H 0.02 0.29 0.12 -0.55 8.42 8.29 1iy5A5 LYS 34 HA 0.02 0.10 0.39 -0.75 4.32 4.08 1iy5A5 LYS 34 HB2 0.08 0.04 0.09 -0.04 1.87 2.04 1iy5A5 LYS 34 HB3 0.08 0.06 0.10 -0.04 1.79 1.98 1iy5A5 LYS 34 HG2 0.08 -0.09 0.04 -0.04 1.46 1.46 1iy5A5 LYS 34 HG3 0.16 0.03 -0.30 -0.04 1.46 1.31 1iy5A5 LYS 34 HD2 0.11 0.03 0.00 -0.04 1.69 1.78 1iy5A5 LYS 34 HD3 0.10 0.03 -0.02 -0.04 1.68 1.75 1iy5A5 LYS 34 HE2 0.18 0.02 -0.05 -0.04 2.99 3.10 1iy5A5 LYS 34 HE3 0.13 -0.04 -0.02 -0.04 2.99 3.02 1iy5A5 CYS 35 H 0.05 0.05 -0.61 -0.55 8.50 7.44 1iy5A5 CYS 35 HA 0.27 0.19 0.58 -0.75 4.58 4.87 1iy5A5 CYS 35 HB2 0.13 0.02 0.07 -0.04 2.97 3.14 1iy5A5 CYS 35 HB3 0.07 -0.02 0.08 -0.04 2.97 3.07 1iy5A5 ASN 36 H 0.06 0.11 -0.00 -0.55 8.53 8.15 1iy5A5 ASN 36 HA 0.08 0.14 0.47 -0.75 4.76 4.69 1iy5A5 ASN 36 HB2 0.31 -0.12 0.14 -0.04 2.88 3.16 1iy5A5 ASN 36 HB3 0.20 0.13 0.18 -0.04 2.79 3.26 1iy5A5 ASN 36 HD21 0.07 0.03 -0.14 -0.04 7.03 6.95 1iy5A5 ASN 36 HD22 0.04 0.12 -0.03 -0.04 7.74 7.83 1iy5A5 PHE 37 H -0.07 0.07 -0.77 -0.55 8.34 7.03 1iy5A5 PHE 37 HA -1.48 0.16 0.61 -0.75 4.62 3.16 1iy5A5 PHE 37 HB2 -0.51 0.07 -0.01 -0.04 3.15 2.66 1iy5A5 PHE 37 HB3 -0.40 -0.03 0.04 -0.04 3.06 2.63 1iy5A5 PHE 37 HD2 -1.12 -0.02 -0.07 -0.04 7.28 6.03 1iy5A5 PHE 37 HE2 -0.10 0.00 -0.03 -0.04 7.38 7.20 1iy5A5 PHE 37 HZ -0.09 -0.07 -0.85 -0.04 7.32 6.27 1iy5A5 CYS 38 H -0.43 0.36 -0.13 -0.55 8.50 7.75 1iy5A5 CYS 38 HA -0.64 0.13 0.49 -0.75 4.58 3.81 1iy5A5 CYS 38 HB2 -2.66 0.05 0.16 -0.04 2.97 0.48 1iy5A5 CYS 38 HB3 -1.47 0.02 0.06 -0.04 2.97 1.54 1iy5A5 ASN 39 H -0.27 0.39 -0.18 -0.55 8.53 7.93 1iy5A5 ASN 39 HA 0.03 0.11 0.56 -0.75 4.76 4.71 1iy5A5 ASN 39 HB2 0.06 0.26 0.19 -0.04 2.88 3.35 1iy5A5 ASN 39 HB3 0.05 0.03 -0.05 -0.04 2.79 2.78 1iy5A5 ASN 39 HD21 0.14 -0.04 0.13 -0.04 7.03 7.22 1iy5A5 ASN 39 HD22 0.31 0.05 0.06 -0.04 7.74 8.12 1iy5A5 ALA 40 H -0.09 0.23 -0.35 -0.55 8.40 7.65 1iy5A5 ALA 40 HA 0.04 0.04 0.36 -0.75 4.34 4.02 1iy5A5 ALA 40 HB3 0.19 0.05 0.12 -0.04 1.41 1.72 1iy5A5 VAL 41 H -0.27 0.14 -0.95 -0.55 8.24 6.60 1iy5A5 VAL 41 HA -0.15 -0.01 0.47 -0.75 4.13 3.68 1iy5A5 VAL 41 HB -0.36 0.14 0.11 -0.04 2.12 1.96 1iy5A5 VAL 41 HG13 -0.19 -0.01 -0.03 -0.04 0.97 0.70 1iy5A5 VAL 41 HG23 -0.64 -0.01 -0.10 -0.04 0.95 0.16 1iy5A5 VAL 42 H -0.10 0.27 -0.22 -0.55 8.24 7.64 1iy5A5 VAL 42 HA -0.03 0.10 0.45 -0.75 4.13 3.90 1iy5A5 VAL 42 HB 0.01 0.01 0.14 -0.04 2.12 2.24 1iy5A5 VAL 42 HG13 0.02 0.01 0.01 -0.04 0.97 0.96 1iy5A5 VAL 42 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 1iy5A5 GLU 43 H -0.02 0.41 -0.29 -0.55 8.60 8.15 1iy5A5 GLU 43 HA -0.00 0.14 0.62 -0.75 4.29 4.30 1iy5A5 GLU 43 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 1iy5A5 GLU 43 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1iy5A5 GLU 43 HG2 0.00 0.05 0.15 -0.04 2.34 2.49 1iy5A5 GLU 43 HG3 0.01 0.08 -0.15 -0.04 2.34 2.24 1iy5A5 SER 44 H -0.03 0.22 -0.40 -0.55 8.46 7.71 1iy5A5 SER 44 HA -0.00 0.16 0.61 -0.75 4.49 4.51 1iy5A5 SER 44 HB2 -0.03 0.14 0.19 -0.04 3.95 4.22 1iy5A5 SER 44 HB3 -0.01 -0.14 0.11 -0.04 3.93 3.84 1iy5A5 ASN 45 H -0.02 0.23 -0.82 -0.55 8.53 7.37 1iy5A5 ASN 45 HA -0.01 0.07 0.26 -0.75 4.76 4.32 1iy5A5 ASN 45 HB2 -0.01 -0.03 -0.34 -0.04 2.88 2.46 1iy5A5 ASN 45 HB3 -0.01 0.13 0.29 -0.04 2.79 3.15 1iy5A5 ASN 45 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.99 1iy5A5 ASN 45 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 1iy5A5 GLY 46 H -0.04 0.06 -0.54 -0.55 8.43 7.37 1iy5A5 GLY 46 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 1iy5A5 GLY 46 HA3 -0.04 0.18 0.75 -0.51 4.01 4.39 1iy5A5 THR 47 H -0.03 0.28 -0.25 -0.55 8.28 7.74 1iy5A5 THR 47 HA -0.01 0.16 0.54 -0.75 4.39 4.32 1iy5A5 THR 47 HB -0.00 -0.07 0.13 -0.04 4.32 4.34 1iy5A5 THR 47 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 1iy5A5 LEU 48 H -0.06 0.05 -0.60 -0.55 8.37 7.21 1iy5A5 LEU 48 HA 0.01 0.12 0.81 -0.75 4.35 4.53 1iy5A5 LEU 48 HB2 -0.03 0.01 -0.04 -0.04 1.64 1.54 1iy5A5 LEU 48 HB3 -0.16 0.00 -0.07 -0.04 1.64 1.38 1iy5A5 LEU 48 HG 0.08 -0.08 0.05 -0.04 1.64 1.65 1iy5A5 LEU 48 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 1iy5A5 LEU 48 HD23 0.13 0.01 -0.17 -0.04 0.89 0.82 1iy5A5 THR 49 H 0.06 -0.01 0.08 -0.55 8.28 7.86 1iy5A5 THR 49 HA -0.04 0.30 0.72 -0.75 4.39 4.61 1iy5A5 THR 49 HB 0.06 0.05 0.07 -0.04 4.32 4.47 1iy5A5 THR 49 HG23 0.01 0.10 -0.52 -0.04 1.22 0.77 1iy5A5 LEU 50 H 0.17 0.32 0.10 -0.55 8.37 8.41 1iy5A5 LEU 50 HA 0.21 0.10 0.95 -0.75 4.35 4.85 1iy5A5 LEU 50 HB2 0.38 0.03 -0.12 -0.04 1.64 1.89 1iy5A5 LEU 50 HB3 0.25 0.04 0.04 -0.04 1.64 1.93 1iy5A5 LEU 50 HG -0.02 -0.04 -0.33 -0.04 1.64 1.21 1iy5A5 LEU 50 HD13 -0.45 -0.01 -0.16 -0.04 0.93 0.27 1iy5A5 LEU 50 HD23 0.30 -0.03 -0.15 -0.04 0.89 0.96 1iy5A5 SER 51 H 0.01 0.47 0.05 -0.55 8.46 8.45 1iy5A5 SER 51 HA 0.11 0.13 0.63 -0.75 4.49 4.61 1iy5A5 SER 51 HB2 0.29 0.04 -0.12 -0.04 3.95 4.12 1iy5A5 SER 51 HB3 0.12 0.01 0.01 -0.04 3.93 4.03 1iy5A5 HIS 52 H -0.16 0.21 -0.11 -0.55 8.41 7.81 1iy5A5 HIS 52 HA 0.09 -0.00 0.33 -0.75 4.63 4.29 1iy5A5 HIS 52 HB2 0.04 0.01 -0.03 -0.04 3.26 3.24 1iy5A5 HIS 52 HB3 0.03 0.29 -0.02 -0.04 3.20 3.46 1iy5A5 HIS 52 HD2 0.01 -0.03 -0.30 -0.04 6.97 6.60 1iy5A5 HIS 52 HE1 -0.01 0.28 -0.46 -0.04 7.75 7.50 1iy5A5 PHE 53 H 0.30 0.13 0.04 -0.55 8.34 8.25 1iy5A5 PHE 53 HA -0.19 -0.12 0.41 -0.75 4.62 3.97 1iy5A5 PHE 53 HB2 -0.02 -0.01 0.17 -0.04 3.15 3.25 1iy5A5 PHE 53 HB3 -0.03 0.06 0.08 -0.04 3.06 3.13 1iy5A5 PHE 53 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.17 1iy5A5 PHE 53 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1iy5A5 PHE 53 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.22 1iy5A5 GLY 54 H -0.30 -0.25 0.49 -0.55 8.43 7.82 1iy5A5 GLY 54 HA2 -0.00 0.02 0.42 -0.51 4.01 3.94 1iy5A5 GLY 54 HA3 0.11 0.13 0.62 -0.51 4.01 4.36 1iy5A5 LYS 55 H 0.02 0.10 0.10 -0.55 8.42 8.08 1iy5A5 LYS 55 HA -0.03 -0.01 0.31 -0.75 4.32 3.84 1iy5A5 LYS 55 HB2 0.00 -0.00 0.06 -0.04 1.87 1.89 1iy5A5 LYS 55 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 1iy5A5 LYS 55 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1iy5A5 LYS 55 HG3 0.02 -0.02 -0.38 -0.04 1.46 1.04 1iy5A5 LYS 55 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1iy5A5 LYS 55 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1iy5A5 LYS 55 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.86 1iy5A5 LYS 55 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 1iy5A5 CYS 56 H 0.02 0.09 -0.04 -0.55 8.50 8.02 1iy5A5 CYS 56 HA 0.16 0.26 0.48 -0.75 4.58 4.72 1iy5A5 CYS 56 HB2 0.03 -0.05 -0.07 -0.04 2.97 2.84 1iy5A5 CYS 56 HB3 0.06 0.05 -0.03 -0.04 2.97 3.01