============================================================================= 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 6.716 -3.114 2.896 -99.200 -91.000 TYR 18 0.840 -7.442 3.770 10.010 -99.200 -91.000 TYR 29 0.840 -4.154 -1.961 -0.463 -99.200 -91.000 PHE 35 1.000 0.137 -0.385 -3.286 -99.200 -91.000 HIS 50 0.900 -7.970 8.829 -3.437 -99.200 -91.000 PHE 51 1.000 0.095 7.036 -1.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy5A8 ALA 3 HA -0.49 0.17 0.21 -0.75 4.34 3.48 1iy5A8 ALA 3 HB3 -0.06 -0.08 -0.28 -0.04 1.41 0.94 1iy5A8 VAL 4 H -0.54 -0.04 -0.54 -0.55 8.24 6.56 1iy5A8 VAL 4 HA -0.57 0.16 0.51 -0.75 4.13 3.48 1iy5A8 VAL 4 HB 0.40 0.19 0.00 -0.04 2.12 2.68 1iy5A8 VAL 4 HG13 -0.02 -0.01 0.07 -0.04 0.97 0.97 1iy5A8 VAL 4 HG23 0.09 -0.00 0.10 -0.04 0.95 1.10 1iy5A8 SER 5 H -0.07 0.18 0.10 -0.55 8.46 8.13 1iy5A8 SER 5 HA -0.16 0.04 0.30 -0.75 4.49 3.92 1iy5A8 SER 5 HB2 -0.45 -0.03 -0.04 -0.04 3.95 3.39 1iy5A8 SER 5 HB3 -0.55 0.13 -0.62 -0.04 3.93 2.84 1iy5A8 VAL 6 H -0.01 0.03 -0.39 -0.55 8.24 7.32 1iy5A8 VAL 6 HA 0.02 0.20 0.79 -0.75 4.13 4.39 1iy5A8 VAL 6 HB 0.10 0.14 -0.12 -0.04 2.12 2.20 1iy5A8 VAL 6 HG13 0.03 0.03 -0.04 -0.04 0.97 0.94 1iy5A8 VAL 6 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.88 1iy5A8 ASP 7 H 0.03 0.17 0.05 -0.55 8.40 8.10 1iy5A8 ASP 7 HA 0.02 0.24 0.67 -0.75 4.63 4.80 1iy5A8 ASP 7 HB2 0.02 -0.02 0.06 -0.04 2.71 2.72 1iy5A8 ASP 7 HB3 0.03 -0.00 0.11 -0.04 2.70 2.80 1iy5A8 CYS 8 H 0.00 0.07 -0.70 -0.55 8.50 7.32 1iy5A8 CYS 8 HA -0.05 -0.06 0.21 -0.75 4.58 3.92 1iy5A8 CYS 8 HB2 0.01 0.10 -0.12 -0.04 2.97 2.92 1iy5A8 CYS 8 HB3 0.02 -0.02 0.06 -0.04 2.97 3.00 1iy5A8 SER 9 H 0.16 -0.09 -0.31 -0.55 8.46 7.67 1iy5A8 SER 9 HA 0.07 0.09 0.37 -0.75 4.49 4.27 1iy5A8 SER 9 HB2 0.10 -0.11 0.06 -0.04 3.95 3.96 1iy5A8 SER 9 HB3 0.05 0.05 0.03 -0.04 3.93 4.02 1iy5A8 GLU 10 H 0.14 -0.03 -0.32 -0.55 8.60 7.84 1iy5A8 GLU 10 HA 0.07 0.21 0.66 -0.75 4.29 4.47 1iy5A8 GLU 10 HB2 -0.03 0.03 0.04 -0.04 2.09 2.10 1iy5A8 GLU 10 HB3 0.01 0.10 -0.03 -0.04 1.99 2.02 1iy5A8 GLU 10 HG2 -0.06 -0.14 0.00 -0.04 2.34 2.10 1iy5A8 GLU 10 HG3 -0.08 0.01 0.03 -0.04 2.34 2.26 1iy5A8 TYR 11 H 0.23 0.26 0.02 -0.55 8.29 8.25 1iy5A8 TYR 11 HA -0.01 0.11 0.62 -0.75 4.56 4.53 1iy5A8 TYR 11 HB2 -0.01 0.06 -0.01 -0.04 3.06 3.05 1iy5A8 TYR 11 HB3 -0.02 0.04 -0.08 -0.04 2.98 2.87 1iy5A8 TYR 11 HD2 -0.01 -0.01 -0.26 -0.04 7.15 6.84 1iy5A8 TYR 11 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 1iy5A8 PRO 12 HA 0.26 -0.04 0.32 -0.51 4.44 4.47 1iy5A8 PRO 12 HB2 0.04 0.13 -0.03 -0.04 2.28 2.38 1iy5A8 PRO 12 HB3 0.08 -0.02 0.13 -0.04 2.02 2.17 1iy5A8 PRO 12 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1iy5A8 PRO 12 HG3 0.02 0.04 0.07 -0.04 2.03 2.13 1iy5A8 PRO 12 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 1iy5A8 PRO 12 HD3 0.04 0.12 0.29 -0.04 3.65 4.06 1iy5A8 LYS 13 H -0.06 0.04 0.14 -0.55 8.42 7.99 1iy5A8 LYS 13 HA -0.16 0.28 0.85 -0.75 4.32 4.54 1iy5A8 LYS 13 HB2 -0.16 -0.05 -0.02 -0.04 1.87 1.60 1iy5A8 LYS 13 HB3 -0.19 0.05 0.16 -0.04 1.79 1.77 1iy5A8 LYS 13 HG2 -0.63 0.26 -0.03 -0.04 1.46 1.03 1iy5A8 LYS 13 HG3 -1.25 -0.17 -0.00 -0.04 1.46 -0.00 1iy5A8 LYS 13 HD2 -0.47 -0.11 0.02 -0.04 1.69 1.08 1iy5A8 LYS 13 HD3 -0.25 0.10 0.05 -0.04 1.68 1.54 1iy5A8 LYS 13 HE2 -0.96 0.04 -0.11 -0.04 2.99 1.92 1iy5A8 LYS 13 HE3 -0.17 -0.11 -0.03 -0.04 2.99 2.64 1iy5A8 PRO 14 HA -0.02 0.12 0.46 -0.51 4.44 4.49 1iy5A8 PRO 14 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 1iy5A8 PRO 14 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1iy5A8 PRO 14 HG2 -0.04 0.03 0.05 -0.04 2.03 2.03 1iy5A8 PRO 14 HG3 -0.04 0.06 0.08 -0.04 2.03 2.09 1iy5A8 PRO 14 HD2 -0.09 0.09 0.25 -0.04 3.68 3.90 1iy5A8 PRO 14 HD3 -0.08 0.24 0.25 -0.04 3.65 4.02 1iy5A8 ALA 15 H -0.05 0.15 -0.20 -0.55 8.40 7.75 1iy5A8 ALA 15 HA -0.00 0.09 0.51 -0.75 4.34 4.18 1iy5A8 ALA 15 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1iy5A8 CYS 16 H 0.02 0.17 0.11 -0.55 8.50 8.24 1iy5A8 CYS 16 HA 0.02 0.11 0.83 -0.75 4.58 4.79 1iy5A8 CYS 16 HB2 0.04 0.05 0.06 -0.04 2.97 3.08 1iy5A8 CYS 16 HB3 0.05 0.02 0.05 -0.04 2.97 3.05 1iy5A8 THR 17 H 0.04 0.00 0.15 -0.55 8.28 7.92 1iy5A8 THR 17 HA 0.02 0.20 0.51 -0.75 4.39 4.37 1iy5A8 THR 17 HB 0.03 -0.13 0.11 -0.04 4.32 4.29 1iy5A8 THR 17 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 1iy5A8 MET 18 H 0.03 0.15 0.11 -0.55 8.47 8.22 1iy5A8 MET 18 HA 0.05 0.22 0.55 -0.75 4.52 4.59 1iy5A8 MET 18 HB2 0.03 -0.02 0.11 -0.04 2.15 2.24 1iy5A8 MET 18 HB3 0.05 -0.01 0.08 -0.04 2.03 2.10 1iy5A8 MET 18 HG2 0.05 0.05 0.04 -0.04 2.63 2.74 1iy5A8 MET 18 HG3 0.03 0.00 0.03 -0.04 2.56 2.59 1iy5A8 MET 18 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 1iy5A8 GLU 19 H 0.04 -0.08 -0.74 -0.55 8.60 7.28 1iy5A8 GLU 19 HA 0.06 0.03 0.40 -0.75 4.29 4.02 1iy5A8 GLU 19 HB2 0.03 -0.08 0.08 -0.04 2.09 2.08 1iy5A8 GLU 19 HB3 0.01 -0.04 0.06 -0.04 1.99 1.99 1iy5A8 GLU 19 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1iy5A8 GLU 19 HG3 0.04 0.06 0.07 -0.04 2.34 2.46 1iy5A8 TYR 20 H 0.14 0.10 0.18 -0.55 8.29 8.16 1iy5A8 TYR 20 HA -0.00 0.20 0.76 -0.75 4.56 4.76 1iy5A8 TYR 20 HB2 0.00 0.04 0.14 -0.04 3.06 3.20 1iy5A8 TYR 20 HB3 -0.00 -0.04 0.21 -0.04 2.98 3.11 1iy5A8 TYR 20 HD2 -0.00 0.00 0.07 -0.04 7.15 7.18 1iy5A8 TYR 20 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 1iy5A8 ARG 21 H -0.03 0.05 -0.45 -0.55 8.46 7.48 1iy5A8 ARG 21 HA -0.02 0.11 0.53 -0.75 4.34 4.20 1iy5A8 ARG 21 HB2 -0.05 -0.13 0.12 -0.04 1.90 1.80 1iy5A8 ARG 21 HB3 -0.18 -0.15 -0.03 -0.04 1.80 1.39 1iy5A8 ARG 21 HG2 -0.09 -0.03 -0.06 -0.04 1.67 1.44 1iy5A8 ARG 21 HG3 -0.04 0.14 -0.01 -0.04 1.67 1.71 1iy5A8 ARG 21 HD2 0.01 -0.09 -0.01 -0.04 3.22 3.08 1iy5A8 ARG 21 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1iy5A8 PRO 22 HA -0.15 0.46 0.45 -0.51 4.44 4.69 1iy5A8 PRO 22 HB2 -0.06 -0.16 -0.06 -0.04 2.28 1.96 1iy5A8 PRO 22 HB3 -0.05 0.09 0.08 -0.04 2.02 2.09 1iy5A8 PRO 22 HG2 -0.02 -0.03 0.17 -0.04 2.03 2.11 1iy5A8 PRO 22 HG3 0.05 0.07 0.15 -0.04 2.03 2.26 1iy5A8 PRO 22 HD2 -0.03 0.01 0.19 -0.04 3.68 3.81 1iy5A8 PRO 22 HD3 0.04 0.53 0.45 -0.04 3.65 4.63 1iy5A8 LEU 23 H -0.11 0.26 0.10 -0.55 8.37 8.08 1iy5A8 LEU 23 HA -0.39 -0.06 0.94 -0.75 4.35 4.09 1iy5A8 LEU 23 HB2 -0.16 -0.04 0.02 -0.04 1.64 1.42 1iy5A8 LEU 23 HB3 -0.54 0.08 -0.10 -0.04 1.64 1.04 1iy5A8 LEU 23 HG -0.42 0.08 -0.47 -0.04 1.64 0.79 1iy5A8 LEU 23 HD13 -0.79 0.03 -0.24 -0.04 0.93 -0.10 1iy5A8 LEU 23 HD23 -1.38 0.01 -0.36 -0.04 0.89 -0.88 1iy5A8 CYS 24 H -0.24 0.15 0.12 -0.55 8.50 7.98 1iy5A8 CYS 24 HA 0.02 0.12 0.65 -0.75 4.58 4.62 1iy5A8 CYS 24 HB2 -0.05 0.31 -0.04 -0.04 2.97 3.15 1iy5A8 CYS 24 HB3 -0.07 -0.06 0.19 -0.04 2.97 2.99 1iy5A8 GLY 25 H 0.28 0.70 0.21 -0.55 8.43 9.07 1iy5A8 GLY 25 HA2 0.16 0.02 0.50 -0.51 4.01 4.18 1iy5A8 GLY 25 HA3 0.47 0.06 0.33 -0.51 4.01 4.37 1iy5A8 SER 26 H 0.17 0.35 -0.41 -0.55 8.46 8.03 1iy5A8 SER 26 HA 0.09 0.11 0.14 -0.75 4.49 4.08 1iy5A8 SER 26 HB2 0.11 -0.20 -0.06 -0.04 3.95 3.77 1iy5A8 SER 26 HB3 0.07 0.09 -0.02 -0.04 3.93 4.03 1iy5A8 ASP 27 H 0.17 -0.04 -0.87 -0.55 8.40 7.11 1iy5A8 ASP 27 HA 0.06 0.17 0.49 -0.75 4.63 4.60 1iy5A8 ASP 27 HB2 0.06 0.05 0.09 -0.04 2.71 2.87 1iy5A8 ASP 27 HB3 0.09 -0.02 -0.00 -0.04 2.70 2.73 1iy5A8 ASN 28 H 0.08 0.31 -0.79 -0.55 8.53 7.58 1iy5A8 ASN 28 HA 0.05 -0.01 0.19 -0.75 4.76 4.24 1iy5A8 ASN 28 HB2 0.03 -0.01 -0.41 -0.04 2.88 2.45 1iy5A8 ASN 28 HB3 0.02 0.04 0.23 -0.04 2.79 3.03 1iy5A8 ASN 28 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 1iy5A8 ASN 28 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1iy5A8 LYS 29 H 0.08 0.16 -0.28 -0.55 8.42 7.82 1iy5A8 LYS 29 HA -0.10 0.19 0.94 -0.75 4.32 4.60 1iy5A8 LYS 29 HB2 0.03 -0.13 -0.04 -0.04 1.87 1.68 1iy5A8 LYS 29 HB3 -0.47 0.05 -0.11 -0.04 1.79 1.22 1iy5A8 LYS 29 HG2 -0.02 0.26 -0.39 -0.04 1.46 1.27 1iy5A8 LYS 29 HG3 -0.03 -0.05 -0.09 -0.04 1.46 1.26 1iy5A8 LYS 29 HD2 -0.15 -0.05 0.10 -0.04 1.69 1.56 1iy5A8 LYS 29 HD3 -0.06 0.05 0.00 -0.04 1.68 1.63 1iy5A8 LYS 29 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1iy5A8 LYS 29 HE3 -0.13 -0.03 -0.02 -0.04 2.99 2.76 1iy5A8 THR 30 H -0.16 0.17 0.13 -0.55 8.28 7.87 1iy5A8 THR 30 HA -0.07 0.15 0.62 -0.75 4.39 4.34 1iy5A8 THR 30 HB -0.11 0.02 0.14 -0.04 4.32 4.33 1iy5A8 THR 30 HG23 -0.07 0.03 -0.08 -0.04 1.22 1.05 1iy5A8 TYR 31 H 0.01 0.32 0.31 -0.55 8.29 8.37 1iy5A8 TYR 31 HA -0.06 0.20 0.90 -0.75 4.56 4.85 1iy5A8 TYR 31 HB2 -0.09 0.10 0.16 -0.04 3.06 3.18 1iy5A8 TYR 31 HB3 -0.05 -0.22 0.08 -0.04 2.98 2.76 1iy5A8 TYR 31 HD2 0.04 0.03 -0.02 -0.04 7.15 7.15 1iy5A8 TYR 31 HE2 0.08 -0.06 -0.01 -0.04 6.85 6.82 1iy5A8 GLY 32 H 0.08 0.08 0.18 -0.55 8.43 8.23 1iy5A8 GLY 32 HA2 -0.32 0.16 0.54 -0.51 4.01 3.88 1iy5A8 GLY 32 HA3 -0.16 0.01 0.31 -0.51 4.01 3.66 1iy5A8 ASN 33 H -0.00 -0.02 0.11 -0.55 8.53 8.07 1iy5A8 ASN 33 HA -0.16 0.27 0.35 -0.75 4.76 4.47 1iy5A8 ASN 33 HB2 -0.03 -0.15 0.16 -0.04 2.88 2.82 1iy5A8 ASN 33 HB3 -0.05 0.27 0.19 -0.04 2.79 3.16 1iy5A8 ASN 33 HD21 0.01 0.06 0.01 -0.04 7.03 7.07 1iy5A8 ASN 33 HD22 0.02 0.04 -0.06 -0.04 7.74 7.70 1iy5A8 LYS 34 H -0.13 0.25 0.13 -0.55 8.42 8.12 1iy5A8 LYS 34 HA -0.12 0.24 0.40 -0.75 4.32 4.08 1iy5A8 LYS 34 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.85 1iy5A8 LYS 34 HB3 -0.04 0.16 0.10 -0.04 1.79 1.97 1iy5A8 LYS 34 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.49 1iy5A8 LYS 34 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.31 1iy5A8 LYS 34 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.68 1iy5A8 LYS 34 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 1iy5A8 LYS 34 HE2 0.05 -0.02 0.02 -0.04 2.99 2.99 1iy5A8 LYS 34 HE3 0.07 0.04 0.02 -0.04 2.99 3.08 1iy5A8 CYS 35 H 0.02 0.04 -0.71 -0.55 8.50 7.30 1iy5A8 CYS 35 HA 0.28 0.12 0.55 -0.75 4.58 4.77 1iy5A8 CYS 35 HB2 0.14 -0.01 0.09 -0.04 2.97 3.15 1iy5A8 CYS 35 HB3 0.09 0.05 0.06 -0.04 2.97 3.13 1iy5A8 ASN 36 H 0.03 0.29 -0.00 -0.55 8.53 8.30 1iy5A8 ASN 36 HA 0.06 0.12 0.53 -0.75 4.76 4.73 1iy5A8 ASN 36 HB2 0.07 -0.05 0.21 -0.04 2.88 3.07 1iy5A8 ASN 36 HB3 0.27 0.02 0.06 -0.04 2.79 3.10 1iy5A8 ASN 36 HD21 0.06 -0.06 -0.03 -0.04 7.03 6.96 1iy5A8 ASN 36 HD22 0.05 0.07 0.02 -0.04 7.74 7.84 1iy5A8 PHE 37 H -0.06 0.17 -0.45 -0.55 8.34 7.45 1iy5A8 PHE 37 HA -0.84 0.14 0.56 -0.75 4.62 3.73 1iy5A8 PHE 37 HB2 -0.56 0.03 0.00 -0.04 3.15 2.58 1iy5A8 PHE 37 HB3 -0.33 -0.05 0.12 -0.04 3.06 2.76 1iy5A8 PHE 37 HD2 -0.69 -0.05 -0.18 -0.04 7.28 6.31 1iy5A8 PHE 37 HE2 -0.09 -0.06 -0.12 -0.04 7.38 7.06 1iy5A8 PHE 37 HZ -0.05 -0.06 -0.62 -0.04 7.32 6.54 1iy5A8 CYS 38 H -0.26 0.51 -0.02 -0.55 8.50 8.19 1iy5A8 CYS 38 HA -0.34 0.09 0.38 -0.75 4.58 3.96 1iy5A8 CYS 38 HB2 -1.94 0.08 0.17 -0.04 2.97 1.23 1iy5A8 CYS 38 HB3 -1.30 -0.01 0.01 -0.04 2.97 1.64 1iy5A8 ASN 39 H -0.16 0.24 -0.52 -0.55 8.53 7.55 1iy5A8 ASN 39 HA 0.06 0.08 0.56 -0.75 4.76 4.71 1iy5A8 ASN 39 HB2 0.08 0.15 0.18 -0.04 2.88 3.25 1iy5A8 ASN 39 HB3 0.04 0.06 -0.03 -0.04 2.79 2.82 1iy5A8 ASN 39 HD21 0.06 0.01 -0.01 -0.04 7.03 7.05 1iy5A8 ASN 39 HD22 0.05 0.23 0.04 -0.04 7.74 8.03 1iy5A8 ALA 40 H -0.17 0.37 -0.24 -0.55 8.40 7.81 1iy5A8 ALA 40 HA -0.05 0.04 0.37 -0.75 4.34 3.94 1iy5A8 ALA 40 HB3 -0.11 0.03 0.14 -0.04 1.41 1.44 1iy5A8 VAL 41 H -0.35 0.20 -1.02 -0.55 8.24 6.52 1iy5A8 VAL 41 HA -0.28 -0.03 0.59 -0.75 4.13 3.66 1iy5A8 VAL 41 HB -0.30 0.17 0.14 -0.04 2.12 2.09 1iy5A8 VAL 41 HG13 -0.13 -0.02 -0.02 -0.04 0.97 0.76 1iy5A8 VAL 41 HG23 -0.87 -0.02 -0.14 -0.04 0.95 -0.12 1iy5A8 VAL 42 H -0.11 0.35 -0.12 -0.55 8.24 7.81 1iy5A8 VAL 42 HA -0.03 0.05 0.44 -0.75 4.13 3.84 1iy5A8 VAL 42 HB 0.00 0.09 0.22 -0.04 2.12 2.39 1iy5A8 VAL 42 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 1iy5A8 VAL 42 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.87 1iy5A8 GLU 43 H -0.06 0.27 -0.49 -0.55 8.60 7.77 1iy5A8 GLU 43 HA -0.02 0.18 0.76 -0.75 4.29 4.45 1iy5A8 GLU 43 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 1iy5A8 GLU 43 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 1iy5A8 GLU 43 HG2 -0.02 -0.05 -0.00 -0.04 2.34 2.22 1iy5A8 GLU 43 HG3 -0.05 0.22 -0.01 -0.04 2.34 2.45 1iy5A8 SER 44 H -0.08 0.10 -0.35 -0.55 8.46 7.59 1iy5A8 SER 44 HA -0.03 0.18 0.71 -0.75 4.49 4.59 1iy5A8 SER 44 HB2 -0.13 0.06 0.28 -0.04 3.95 4.12 1iy5A8 SER 44 HB3 -0.06 -0.19 0.06 -0.04 3.93 3.69 1iy5A8 ASN 45 H -0.04 0.27 -0.31 -0.55 8.53 7.90 1iy5A8 ASN 45 HA -0.02 0.07 0.26 -0.75 4.76 4.32 1iy5A8 ASN 45 HB2 -0.02 0.01 -0.46 -0.04 2.88 2.36 1iy5A8 ASN 45 HB3 -0.02 0.04 0.30 -0.04 2.79 3.07 1iy5A8 ASN 45 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1iy5A8 ASN 45 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1iy5A8 GLY 46 H -0.07 0.24 -0.11 -0.55 8.43 7.95 1iy5A8 GLY 46 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.75 1iy5A8 GLY 46 HA3 -0.02 0.16 0.56 -0.51 4.01 4.20 1iy5A8 THR 47 H -0.03 0.26 -0.61 -0.55 8.28 7.35 1iy5A8 THR 47 HA 0.00 0.10 0.43 -0.75 4.39 4.17 1iy5A8 THR 47 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1iy5A8 THR 47 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.15 1iy5A8 LEU 48 H -0.06 -0.03 -0.57 -0.55 8.37 7.16 1iy5A8 LEU 48 HA 0.05 0.09 0.72 -0.75 4.35 4.46 1iy5A8 LEU 48 HB2 -0.11 0.05 -0.05 -0.04 1.64 1.49 1iy5A8 LEU 48 HB3 -0.36 -0.04 -0.02 -0.04 1.64 1.19 1iy5A8 LEU 48 HG 0.06 0.08 -0.29 -0.04 1.64 1.44 1iy5A8 LEU 48 HD13 0.19 -0.04 -0.02 -0.04 0.93 1.02 1iy5A8 LEU 48 HD23 -0.49 0.02 -0.14 -0.04 0.89 0.24 1iy5A8 THR 49 H 0.17 0.08 0.07 -0.55 8.28 8.05 1iy5A8 THR 49 HA 0.31 0.24 0.86 -0.75 4.39 5.05 1iy5A8 THR 49 HB 0.08 -0.09 0.22 -0.04 4.32 4.48 1iy5A8 THR 49 HG23 0.07 0.02 -0.33 -0.04 1.22 0.94 1iy5A8 LEU 50 H 0.04 0.31 0.21 -0.55 8.37 8.39 1iy5A8 LEU 50 HA -0.04 0.19 0.96 -0.75 4.35 4.70 1iy5A8 LEU 50 HB2 -0.09 0.07 -0.15 -0.04 1.64 1.43 1iy5A8 LEU 50 HB3 -0.08 -0.03 -0.01 -0.04 1.64 1.47 1iy5A8 LEU 50 HG -0.01 0.12 -0.64 -0.04 1.64 1.08 1iy5A8 LEU 50 HD13 0.10 0.01 -0.20 -0.04 0.93 0.80 1iy5A8 LEU 50 HD23 -0.18 0.00 -0.16 -0.04 0.89 0.51 1iy5A8 SER 51 H 0.05 0.31 0.15 -0.55 8.46 8.43 1iy5A8 SER 51 HA 0.06 0.18 0.89 -0.75 4.49 4.87 1iy5A8 SER 51 HB2 0.08 -0.03 -0.06 -0.04 3.95 3.90 1iy5A8 SER 51 HB3 0.10 0.31 -0.24 -0.04 3.93 4.06 1iy5A8 HIS 52 H 0.07 -0.01 0.02 -0.55 8.41 7.94 1iy5A8 HIS 52 HA 0.05 -0.01 0.31 -0.75 4.63 4.23 1iy5A8 HIS 52 HB2 0.03 0.02 0.14 -0.04 3.26 3.41 1iy5A8 HIS 52 HB3 0.03 0.08 -0.54 -0.04 3.20 2.73 1iy5A8 HIS 52 HD2 0.05 0.03 -0.30 -0.04 6.97 6.71 1iy5A8 HIS 52 HE1 0.02 0.31 -0.48 -0.04 7.75 7.56 1iy5A8 PHE 53 H 0.17 0.12 0.03 -0.55 8.34 8.12 1iy5A8 PHE 53 HA -0.22 -0.11 0.43 -0.75 4.62 3.96 1iy5A8 PHE 53 HB2 -0.08 -0.03 0.17 -0.04 3.15 3.17 1iy5A8 PHE 53 HB3 -0.09 0.06 0.08 -0.04 3.06 3.08 1iy5A8 PHE 53 HD2 -0.13 -0.10 -0.07 -0.04 7.28 6.93 1iy5A8 PHE 53 HE2 -0.22 -0.04 -0.28 -0.04 7.38 6.79 1iy5A8 PHE 53 HZ -0.19 0.11 -0.12 -0.04 7.32 7.08 1iy5A8 GLY 54 H -0.37 -0.31 0.51 -0.55 8.43 7.71 1iy5A8 GLY 54 HA2 -0.11 0.05 0.41 -0.51 4.01 3.84 1iy5A8 GLY 54 HA3 -0.17 0.07 0.47 -0.51 4.01 3.87 1iy5A8 LYS 55 H 0.01 0.11 0.10 -0.55 8.42 8.08 1iy5A8 LYS 55 HA -0.02 -0.05 0.33 -0.75 4.32 3.82 1iy5A8 LYS 55 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1iy5A8 LYS 55 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 1iy5A8 LYS 55 HG2 0.03 0.31 -0.29 -0.04 1.46 1.48 1iy5A8 LYS 55 HG3 -0.00 -0.13 0.03 -0.04 1.46 1.31 1iy5A8 LYS 55 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.65 1iy5A8 LYS 55 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 1iy5A8 LYS 55 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1iy5A8 LYS 55 HE3 0.06 0.00 -0.00 -0.04 2.99 3.01 1iy5A8 CYS 56 H 0.03 0.01 -0.02 -0.55 8.50 7.97 1iy5A8 CYS 56 HA 0.16 0.26 0.58 -0.75 4.58 4.82 1iy5A8 CYS 56 HB2 0.06 -0.05 -0.10 -0.04 2.97 2.84 1iy5A8 CYS 56 HB3 0.06 0.03 -0.03 -0.04 2.97 2.99