============================================================================= 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 6.726 -2.624 1.845 -99.200 -91.000 TYR 18 0.840 -6.901 4.791 9.676 -99.200 -91.000 TYR 29 0.840 -3.823 -2.535 -0.299 -99.200 -91.000 PHE 35 1.000 0.274 0.905 -2.598 -99.200 -91.000 HIS 50 0.900 -7.792 8.529 -3.538 -99.200 -91.000 PHE 51 1.000 0.282 8.063 -2.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy5A2 ALA 3 HA 0.03 -0.02 0.15 -0.75 4.34 3.74 1iy5A2 ALA 3 HB3 0.04 -0.01 -0.11 -0.04 1.41 1.29 1iy5A2 VAL 4 H 0.05 0.11 0.10 -0.55 8.24 7.95 1iy5A2 VAL 4 HA 0.06 0.22 0.66 -0.75 4.13 4.31 1iy5A2 VAL 4 HB 0.05 0.04 0.12 -0.04 2.12 2.28 1iy5A2 VAL 4 HG13 0.08 -0.06 0.05 -0.04 0.97 1.00 1iy5A2 VAL 4 HG23 0.06 0.04 0.10 -0.04 0.95 1.11 1iy5A2 SER 5 H 0.10 0.04 -0.27 -0.55 8.46 7.78 1iy5A2 SER 5 HA 0.12 0.09 0.26 -0.75 4.49 4.21 1iy5A2 SER 5 HB2 0.30 0.25 0.37 -0.04 3.95 4.83 1iy5A2 SER 5 HB3 0.31 -0.19 -0.31 -0.04 3.93 3.70 1iy5A2 VAL 6 H 0.20 0.12 0.06 -0.55 8.24 8.07 1iy5A2 VAL 6 HA 0.12 0.26 0.87 -0.75 4.13 4.62 1iy5A2 VAL 6 HB 0.17 0.02 0.01 -0.04 2.12 2.28 1iy5A2 VAL 6 HG13 0.28 0.01 -0.20 -0.04 0.97 1.02 1iy5A2 VAL 6 HG23 0.35 -0.02 -0.12 -0.04 0.95 1.12 1iy5A2 ASP 7 H 0.07 0.22 0.15 -0.55 8.40 8.29 1iy5A2 ASP 7 HA -0.00 0.20 0.96 -0.75 4.63 5.04 1iy5A2 ASP 7 HB2 0.03 0.05 -0.07 -0.04 2.71 2.68 1iy5A2 ASP 7 HB3 0.03 -0.04 0.09 -0.04 2.70 2.75 1iy5A2 CYS 8 H -0.09 0.26 0.04 -0.55 8.50 8.17 1iy5A2 CYS 8 HA -0.06 0.13 0.72 -0.75 4.58 4.62 1iy5A2 CYS 8 HB2 -0.27 0.09 0.15 -0.04 2.97 2.90 1iy5A2 CYS 8 HB3 -0.39 0.05 0.17 -0.04 2.97 2.75 1iy5A2 SER 9 H 0.04 0.22 -0.45 -0.55 8.46 7.72 1iy5A2 SER 9 HA 0.02 0.23 0.66 -0.75 4.49 4.64 1iy5A2 SER 9 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 1iy5A2 SER 9 HB3 0.02 -0.04 0.03 -0.04 3.93 3.91 1iy5A2 GLU 10 H 0.13 0.02 -0.13 -0.55 8.60 8.08 1iy5A2 GLU 10 HA -0.01 0.20 0.59 -0.75 4.29 4.31 1iy5A2 GLU 10 HB2 0.06 -0.06 0.12 -0.04 2.09 2.17 1iy5A2 GLU 10 HB3 -0.11 0.01 0.19 -0.04 1.99 2.04 1iy5A2 GLU 10 HG2 -0.00 0.06 -0.08 -0.04 2.34 2.28 1iy5A2 GLU 10 HG3 0.02 -0.03 0.01 -0.04 2.34 2.29 1iy5A2 TYR 11 H 0.11 0.42 -0.81 -0.55 8.29 7.45 1iy5A2 TYR 11 HA -0.04 0.10 0.48 -0.75 4.56 4.34 1iy5A2 TYR 11 HB2 -0.09 0.13 -0.19 -0.04 3.06 2.87 1iy5A2 TYR 11 HB3 -0.08 0.00 -0.09 -0.04 2.98 2.76 1iy5A2 TYR 11 HD2 -0.07 -0.14 -0.33 -0.04 7.15 6.57 1iy5A2 TYR 11 HE2 -0.05 -0.03 0.06 -0.04 6.85 6.79 1iy5A2 PRO 12 HA 0.27 -0.01 0.30 -0.51 4.44 4.50 1iy5A2 PRO 12 HB2 0.03 0.11 -0.01 -0.04 2.28 2.37 1iy5A2 PRO 12 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 1iy5A2 PRO 12 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 1iy5A2 PRO 12 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1iy5A2 PRO 12 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1iy5A2 PRO 12 HD3 0.02 0.12 0.26 -0.04 3.65 4.01 1iy5A2 LYS 13 H -0.03 0.07 0.17 -0.55 8.42 8.08 1iy5A2 LYS 13 HA -0.18 0.28 0.92 -0.75 4.32 4.58 1iy5A2 LYS 13 HB2 -0.17 0.04 0.15 -0.04 1.87 1.85 1iy5A2 LYS 13 HB3 -0.21 -0.01 0.18 -0.04 1.79 1.71 1iy5A2 LYS 13 HG2 -1.18 -0.16 -0.12 -0.04 1.46 -0.04 1iy5A2 LYS 13 HG3 -1.03 -0.11 0.06 -0.04 1.46 0.34 1iy5A2 LYS 13 HD2 -0.70 0.17 0.10 -0.04 1.69 1.22 1iy5A2 LYS 13 HD3 -0.33 -0.11 0.05 -0.04 1.68 1.25 1iy5A2 LYS 13 HE2 -0.21 -0.08 0.10 -0.04 2.99 2.76 1iy5A2 LYS 13 HE3 -0.32 0.14 -0.25 -0.04 2.99 2.52 1iy5A2 PRO 14 HA -0.03 0.12 0.46 -0.51 4.44 4.49 1iy5A2 PRO 14 HB2 -0.03 0.01 0.05 -0.04 2.28 2.27 1iy5A2 PRO 14 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1iy5A2 PRO 14 HG2 -0.05 0.01 0.02 -0.04 2.03 1.97 1iy5A2 PRO 14 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 1iy5A2 PRO 14 HD2 -0.10 0.08 0.23 -0.04 3.68 3.84 1iy5A2 PRO 14 HD3 -0.10 0.24 0.24 -0.04 3.65 3.99 1iy5A2 ALA 15 H -0.05 0.14 -0.28 -0.55 8.40 7.65 1iy5A2 ALA 15 HA -0.00 0.12 0.49 -0.75 4.34 4.19 1iy5A2 ALA 15 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 1iy5A2 CYS 16 H 0.01 0.22 0.14 -0.55 8.50 8.32 1iy5A2 CYS 16 HA 0.03 0.14 0.89 -0.75 4.58 4.89 1iy5A2 CYS 16 HB2 0.03 0.06 -0.02 -0.04 2.97 2.99 1iy5A2 CYS 16 HB3 0.04 -0.08 0.09 -0.04 2.97 2.98 1iy5A2 THR 17 H 0.04 0.01 0.17 -0.55 8.28 7.95 1iy5A2 THR 17 HA 0.02 0.20 0.71 -0.75 4.39 4.58 1iy5A2 THR 17 HB 0.04 -0.11 0.03 -0.04 4.32 4.24 1iy5A2 THR 17 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 1iy5A2 MET 18 H 0.03 0.17 0.12 -0.55 8.47 8.25 1iy5A2 MET 18 HA 0.05 0.19 0.65 -0.75 4.52 4.65 1iy5A2 MET 18 HB2 0.05 0.03 0.16 -0.04 2.15 2.35 1iy5A2 MET 18 HB3 0.03 0.02 0.07 -0.04 2.03 2.11 1iy5A2 MET 18 HG2 0.03 -0.04 0.04 -0.04 2.63 2.62 1iy5A2 MET 18 HG3 0.04 0.01 -0.17 -0.04 2.56 2.41 1iy5A2 MET 18 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 1iy5A2 GLU 19 H 0.05 -0.04 -0.62 -0.55 8.60 7.44 1iy5A2 GLU 19 HA 0.08 0.14 0.64 -0.75 4.29 4.40 1iy5A2 GLU 19 HB2 0.06 0.07 0.03 -0.04 2.09 2.21 1iy5A2 GLU 19 HB3 0.05 -0.05 0.02 -0.04 1.99 1.96 1iy5A2 GLU 19 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.24 1iy5A2 GLU 19 HG3 0.05 0.10 -0.40 -0.04 2.34 2.04 1iy5A2 TYR 20 H 0.18 0.13 0.14 -0.55 8.29 8.19 1iy5A2 TYR 20 HA 0.03 0.14 0.67 -0.75 4.56 4.64 1iy5A2 TYR 20 HB2 0.02 -0.00 0.15 -0.04 3.06 3.19 1iy5A2 TYR 20 HB3 0.02 -0.00 0.16 -0.04 2.98 3.11 1iy5A2 TYR 20 HD2 0.02 0.00 -0.06 -0.04 7.15 7.07 1iy5A2 TYR 20 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1iy5A2 ARG 21 H -0.25 0.60 0.25 -0.55 8.46 8.51 1iy5A2 ARG 21 HA 0.01 0.20 0.76 -0.75 4.34 4.55 1iy5A2 ARG 21 HB2 0.04 0.06 -0.16 -0.04 1.90 1.80 1iy5A2 ARG 21 HB3 -0.00 -0.14 0.20 -0.04 1.80 1.82 1iy5A2 ARG 21 HG2 0.09 -0.10 -0.10 -0.04 1.67 1.52 1iy5A2 ARG 21 HG3 0.01 -0.11 -0.38 -0.04 1.67 1.15 1iy5A2 ARG 21 HD2 0.17 -0.05 -0.23 -0.04 3.22 3.06 1iy5A2 ARG 21 HD3 0.04 0.19 -0.24 -0.04 3.22 3.17 1iy5A2 PRO 22 HA -0.15 0.39 0.56 -0.51 4.44 4.73 1iy5A2 PRO 22 HB2 -0.07 -0.27 0.10 -0.04 2.28 2.00 1iy5A2 PRO 22 HB3 -0.05 0.09 0.09 -0.04 2.02 2.11 1iy5A2 PRO 22 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 1iy5A2 PRO 22 HG3 0.09 0.08 0.07 -0.04 2.03 2.23 1iy5A2 PRO 22 HD2 0.03 0.13 0.11 -0.04 3.68 3.91 1iy5A2 PRO 22 HD3 0.04 0.17 -0.10 -0.04 3.65 3.72 1iy5A2 LEU 23 H -0.11 0.33 0.24 -0.55 8.37 8.28 1iy5A2 LEU 23 HA -0.36 0.05 0.88 -0.75 4.35 4.17 1iy5A2 LEU 23 HB2 -0.16 -0.04 0.03 -0.04 1.64 1.43 1iy5A2 LEU 23 HB3 -0.88 -0.00 -0.14 -0.04 1.64 0.57 1iy5A2 LEU 23 HG -0.09 0.11 -0.56 -0.04 1.64 1.06 1iy5A2 LEU 23 HD13 -0.09 -0.04 -0.43 -0.04 0.93 0.33 1iy5A2 LEU 23 HD23 -0.22 0.04 -0.18 -0.04 0.89 0.49 1iy5A2 CYS 24 H -0.49 0.21 -0.03 -0.55 8.50 7.64 1iy5A2 CYS 24 HA -0.24 0.34 0.65 -0.75 4.58 4.57 1iy5A2 CYS 24 HB2 -0.27 0.24 0.01 -0.04 2.97 2.92 1iy5A2 CYS 24 HB3 -0.33 0.01 0.20 -0.04 2.97 2.81 1iy5A2 GLY 25 H -0.16 0.56 0.03 -0.55 8.43 8.32 1iy5A2 GLY 25 HA2 -0.13 0.09 0.45 -0.51 4.01 3.91 1iy5A2 GLY 25 HA3 0.20 0.06 0.32 -0.51 4.01 4.09 1iy5A2 SER 26 H 0.09 0.35 -0.50 -0.55 8.46 7.85 1iy5A2 SER 26 HA -0.00 0.13 0.10 -0.75 4.49 3.97 1iy5A2 SER 26 HB2 0.03 0.19 -0.06 -0.04 3.95 4.07 1iy5A2 SER 26 HB3 0.06 -0.25 -0.06 -0.04 3.93 3.63 1iy5A2 ASP 27 H 0.05 -0.08 -0.90 -0.55 8.40 6.92 1iy5A2 ASP 27 HA 0.01 0.17 0.49 -0.75 4.63 4.54 1iy5A2 ASP 27 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 1iy5A2 ASP 27 HB3 0.04 -0.02 0.00 -0.04 2.70 2.68 1iy5A2 ASN 28 H -0.02 0.31 -0.81 -0.55 8.53 7.46 1iy5A2 ASN 28 HA -0.04 0.01 0.19 -0.75 4.76 4.17 1iy5A2 ASN 28 HB2 -0.01 -0.01 -0.20 -0.04 2.88 2.61 1iy5A2 ASN 28 HB3 -0.03 0.14 0.11 -0.04 2.79 2.97 1iy5A2 ASN 28 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 1iy5A2 ASN 28 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 1iy5A2 LYS 29 H -0.10 0.17 -0.36 -0.55 8.42 7.58 1iy5A2 LYS 29 HA -0.18 0.20 0.94 -0.75 4.32 4.54 1iy5A2 LYS 29 HB2 -0.13 0.13 -0.16 -0.04 1.87 1.67 1iy5A2 LYS 29 HB3 -0.24 -0.16 -0.03 -0.04 1.79 1.32 1iy5A2 LYS 29 HG2 -0.65 -0.06 -0.08 -0.04 1.46 0.62 1iy5A2 LYS 29 HG3 -0.60 0.19 -0.13 -0.04 1.46 0.87 1iy5A2 LYS 29 HD2 -0.14 0.08 0.05 -0.04 1.69 1.63 1iy5A2 LYS 29 HD3 -0.13 -0.02 -0.00 -0.04 1.68 1.49 1iy5A2 LYS 29 HE2 -0.20 -0.00 0.05 -0.04 2.99 2.79 1iy5A2 LYS 29 HE3 -0.20 -0.07 0.11 -0.04 2.99 2.79 1iy5A2 THR 30 H -0.24 0.17 0.15 -0.55 8.28 7.81 1iy5A2 THR 30 HA -0.24 0.23 0.59 -0.75 4.39 4.22 1iy5A2 THR 30 HB -0.14 0.03 0.09 -0.04 4.32 4.26 1iy5A2 THR 30 HG23 -0.11 -0.03 -0.07 -0.04 1.22 0.97 1iy5A2 TYR 31 H -0.12 0.09 0.33 -0.55 8.29 8.04 1iy5A2 TYR 31 HA -0.06 0.23 0.90 -0.75 4.56 4.88 1iy5A2 TYR 31 HB2 -0.15 0.00 0.11 -0.04 3.06 2.99 1iy5A2 TYR 31 HB3 -0.02 -0.18 -0.00 -0.04 2.98 2.74 1iy5A2 TYR 31 HD2 -0.04 -0.11 -0.00 -0.04 7.15 6.95 1iy5A2 TYR 31 HE2 0.09 -0.04 0.01 -0.04 6.85 6.86 1iy5A2 GLY 32 H 0.15 0.14 0.17 -0.55 8.43 8.34 1iy5A2 GLY 32 HA2 -0.19 0.11 0.49 -0.51 4.01 3.91 1iy5A2 GLY 32 HA3 -0.05 0.03 0.36 -0.51 4.01 3.84 1iy5A2 ASN 33 H 0.04 -0.02 -0.01 -0.55 8.53 7.99 1iy5A2 ASN 33 HA -0.01 0.40 0.39 -0.75 4.76 4.79 1iy5A2 ASN 33 HB2 0.03 -0.18 0.24 -0.04 2.88 2.93 1iy5A2 ASN 33 HB3 -0.03 0.48 0.24 -0.04 2.79 3.45 1iy5A2 ASN 33 HD21 0.04 0.13 0.06 -0.04 7.03 7.21 1iy5A2 ASN 33 HD22 0.04 -0.01 0.08 -0.04 7.74 7.80 1iy5A2 LYS 34 H 0.08 0.29 0.14 -0.55 8.42 8.37 1iy5A2 LYS 34 HA 0.18 0.10 0.43 -0.75 4.32 4.27 1iy5A2 LYS 34 HB2 0.14 0.03 0.06 -0.04 1.87 2.06 1iy5A2 LYS 34 HB3 0.15 0.06 0.07 -0.04 1.79 2.03 1iy5A2 LYS 34 HG2 0.18 -0.01 -0.04 -0.04 1.46 1.55 1iy5A2 LYS 34 HG3 0.12 0.03 0.05 -0.04 1.46 1.62 1iy5A2 LYS 34 HD2 0.14 0.03 -0.00 -0.04 1.69 1.81 1iy5A2 LYS 34 HD3 0.22 -0.00 -0.03 -0.04 1.68 1.82 1iy5A2 LYS 34 HE2 0.14 -0.00 -0.04 -0.04 2.99 3.05 1iy5A2 LYS 34 HE3 0.09 0.03 -0.02 -0.04 2.99 3.05 1iy5A2 CYS 35 H 0.08 0.09 -0.22 -0.55 8.50 7.91 1iy5A2 CYS 35 HA 0.39 0.22 0.64 -0.75 4.58 5.07 1iy5A2 CYS 35 HB2 0.12 -0.04 0.18 -0.04 2.97 3.19 1iy5A2 CYS 35 HB3 0.07 0.01 0.10 -0.04 2.97 3.11 1iy5A2 ASN 36 H 0.01 0.06 -0.14 -0.55 8.53 7.91 1iy5A2 ASN 36 HA -0.07 0.19 0.56 -0.75 4.76 4.69 1iy5A2 ASN 36 HB2 0.03 -0.04 0.15 -0.04 2.88 2.98 1iy5A2 ASN 36 HB3 0.07 -0.07 0.08 -0.04 2.79 2.84 1iy5A2 ASN 36 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 1iy5A2 ASN 36 HD22 0.04 0.09 0.00 -0.04 7.74 7.83 1iy5A2 PHE 37 H -0.10 0.13 -0.43 -0.55 8.34 7.39 1iy5A2 PHE 37 HA -1.30 0.15 0.58 -0.75 4.62 3.29 1iy5A2 PHE 37 HB2 -0.19 0.02 0.01 -0.04 3.15 2.96 1iy5A2 PHE 37 HB3 -0.24 -0.06 0.14 -0.04 3.06 2.85 1iy5A2 PHE 37 HD2 -0.24 -0.00 -0.05 -0.04 7.28 6.94 1iy5A2 PHE 37 HE2 -0.11 0.04 -0.10 -0.04 7.38 7.18 1iy5A2 PHE 37 HZ -0.14 -0.11 -0.91 -0.04 7.32 6.12 1iy5A2 CYS 38 H -0.52 0.43 -0.11 -0.55 8.50 7.75 1iy5A2 CYS 38 HA -0.91 0.11 0.48 -0.75 4.58 3.50 1iy5A2 CYS 38 HB2 -2.50 0.14 0.16 -0.04 2.97 0.74 1iy5A2 CYS 38 HB3 -1.93 0.03 -0.02 -0.04 2.97 1.02 1iy5A2 ASN 39 H -0.40 0.25 -0.36 -0.55 8.53 7.47 1iy5A2 ASN 39 HA -0.06 0.09 0.50 -0.75 4.76 4.54 1iy5A2 ASN 39 HB2 -0.08 0.09 0.23 -0.04 2.88 3.08 1iy5A2 ASN 39 HB3 -0.03 0.02 -0.01 -0.04 2.79 2.72 1iy5A2 ASN 39 HD21 0.04 0.04 0.04 -0.04 7.03 7.11 1iy5A2 ASN 39 HD22 0.09 -0.01 0.10 -0.04 7.74 7.88 1iy5A2 ALA 40 H -0.35 0.26 -0.39 -0.55 8.40 7.37 1iy5A2 ALA 40 HA -0.06 0.06 0.36 -0.75 4.34 3.95 1iy5A2 ALA 40 HB3 -0.24 0.11 0.10 -0.04 1.41 1.34 1iy5A2 VAL 41 H -0.38 0.20 -0.78 -0.55 8.24 6.73 1iy5A2 VAL 41 HA -0.14 -0.03 0.40 -0.75 4.13 3.61 1iy5A2 VAL 41 HB -0.45 0.19 0.17 -0.04 2.12 1.99 1iy5A2 VAL 41 HG13 -0.20 0.01 0.01 -0.04 0.97 0.75 1iy5A2 VAL 41 HG23 -0.62 0.01 -0.09 -0.04 0.95 0.20 1iy5A2 VAL 42 H -0.17 0.35 -0.31 -0.55 8.24 7.56 1iy5A2 VAL 42 HA -0.06 0.07 0.49 -0.75 4.13 3.88 1iy5A2 VAL 42 HB -0.03 0.04 0.14 -0.04 2.12 2.23 1iy5A2 VAL 42 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.93 1iy5A2 VAL 42 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.81 1iy5A2 GLU 43 H -0.07 0.32 -0.49 -0.55 8.60 7.82 1iy5A2 GLU 43 HA -0.01 0.10 0.58 -0.75 4.29 4.20 1iy5A2 GLU 43 HB2 -0.01 0.12 0.15 -0.04 2.09 2.31 1iy5A2 GLU 43 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 1iy5A2 GLU 43 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1iy5A2 GLU 43 HG3 -0.03 0.19 -0.12 -0.04 2.34 2.34 1iy5A2 SER 44 H -0.04 0.26 -0.35 -0.55 8.46 7.79 1iy5A2 SER 44 HA -0.00 0.21 0.72 -0.75 4.49 4.67 1iy5A2 SER 44 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 1iy5A2 SER 44 HB3 -0.00 0.01 0.15 -0.04 3.93 4.04 1iy5A2 ASN 45 H -0.02 0.30 -0.74 -0.55 8.53 7.52 1iy5A2 ASN 45 HA -0.02 0.06 0.27 -0.75 4.76 4.32 1iy5A2 ASN 45 HB2 -0.01 -0.05 -0.43 -0.04 2.88 2.35 1iy5A2 ASN 45 HB3 -0.01 0.09 0.19 -0.04 2.79 3.01 1iy5A2 ASN 45 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1iy5A2 ASN 45 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1iy5A2 GLY 46 H -0.04 0.08 -0.46 -0.55 8.43 7.46 1iy5A2 GLY 46 HA2 -0.07 0.06 0.28 -0.51 4.01 3.76 1iy5A2 GLY 46 HA3 -0.04 0.13 0.70 -0.51 4.01 4.29 1iy5A2 THR 47 H -0.03 0.15 -0.17 -0.55 8.28 7.68 1iy5A2 THR 47 HA -0.02 0.19 0.75 -0.75 4.39 4.56 1iy5A2 THR 47 HB -0.00 -0.07 0.19 -0.04 4.32 4.39 1iy5A2 THR 47 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.03 1iy5A2 LEU 48 H -0.05 0.15 -0.35 -0.55 8.37 7.57 1iy5A2 LEU 48 HA 0.02 0.16 0.90 -0.75 4.35 4.69 1iy5A2 LEU 48 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.55 1iy5A2 LEU 48 HB3 -0.06 0.01 -0.08 -0.04 1.64 1.47 1iy5A2 LEU 48 HG 0.12 -0.17 0.05 -0.04 1.64 1.60 1iy5A2 LEU 48 HD13 0.05 0.03 -0.09 -0.04 0.93 0.87 1iy5A2 LEU 48 HD23 0.20 0.00 -0.13 -0.04 0.89 0.92 1iy5A2 THR 49 H 0.08 0.05 0.08 -0.55 8.28 7.94 1iy5A2 THR 49 HA 0.05 0.24 0.80 -0.75 4.39 4.72 1iy5A2 THR 49 HB 0.06 -0.06 0.21 -0.04 4.32 4.48 1iy5A2 THR 49 HG23 0.01 0.07 -0.27 -0.04 1.22 0.99 1iy5A2 LEU 50 H 0.10 0.26 0.17 -0.55 8.37 8.36 1iy5A2 LEU 50 HA -0.16 0.09 0.85 -0.75 4.35 4.37 1iy5A2 LEU 50 HB2 -0.05 -0.01 -0.14 -0.04 1.64 1.40 1iy5A2 LEU 50 HB3 -0.03 0.08 -0.04 -0.04 1.64 1.61 1iy5A2 LEU 50 HG -0.48 -0.21 -0.11 -0.04 1.64 0.80 1iy5A2 LEU 50 HD13 -1.71 -0.00 -0.15 -0.04 0.93 -0.98 1iy5A2 LEU 50 HD23 -0.09 0.00 -0.22 -0.04 0.89 0.54 1iy5A2 SER 51 H -0.23 0.20 0.00 -0.55 8.46 7.88 1iy5A2 SER 51 HA -0.01 0.20 0.93 -0.75 4.49 4.86 1iy5A2 SER 51 HB2 -0.05 0.11 -0.58 -0.04 3.95 3.39 1iy5A2 SER 51 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.81 1iy5A2 HIS 52 H -0.23 -0.06 -0.01 -0.55 8.41 7.57 1iy5A2 HIS 52 HA 0.02 0.03 0.34 -0.75 4.63 4.27 1iy5A2 HIS 52 HB2 0.01 0.07 0.16 -0.04 3.26 3.45 1iy5A2 HIS 52 HB3 -0.04 -0.03 -0.52 -0.04 3.20 2.58 1iy5A2 HIS 52 HD2 0.06 0.03 -0.43 -0.04 6.97 6.58 1iy5A2 HIS 52 HE1 -0.02 0.30 -0.40 -0.04 7.75 7.59 1iy5A2 PHE 53 H 0.25 0.16 0.04 -0.55 8.34 8.24 1iy5A2 PHE 53 HA -0.24 -0.15 0.40 -0.75 4.62 3.88 1iy5A2 PHE 53 HB2 -0.01 0.03 0.18 -0.04 3.15 3.31 1iy5A2 PHE 53 HB3 -0.06 0.05 0.07 -0.04 3.06 3.08 1iy5A2 PHE 53 HD2 -0.03 0.03 -0.00 -0.04 7.28 7.23 1iy5A2 PHE 53 HE2 0.01 0.04 -0.07 -0.04 7.38 7.32 1iy5A2 PHE 53 HZ 0.04 -0.05 -0.15 -0.04 7.32 7.13 1iy5A2 GLY 54 H -0.43 -0.29 0.40 -0.55 8.43 7.56 1iy5A2 GLY 54 HA2 -0.10 -0.02 0.38 -0.51 4.01 3.76 1iy5A2 GLY 54 HA3 -0.12 0.14 0.61 -0.51 4.01 4.12 1iy5A2 LYS 55 H -0.04 0.09 0.06 -0.55 8.42 7.97 1iy5A2 LYS 55 HA -0.11 -0.06 0.23 -0.75 4.32 3.62 1iy5A2 LYS 55 HB2 -0.02 0.02 0.01 -0.04 1.87 1.84 1iy5A2 LYS 55 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.81 1iy5A2 LYS 55 HG2 0.05 -0.01 0.06 -0.04 1.46 1.52 1iy5A2 LYS 55 HG3 0.05 0.01 -0.21 -0.04 1.46 1.27 1iy5A2 LYS 55 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 1iy5A2 LYS 55 HD3 0.02 0.02 -0.06 -0.04 1.68 1.61 1iy5A2 LYS 55 HE2 0.05 -0.04 0.02 -0.04 2.99 2.97 1iy5A2 LYS 55 HE3 0.06 0.02 -0.00 -0.04 2.99 3.02 1iy5A2 CYS 56 H -0.06 0.06 -0.04 -0.55 8.50 7.92 1iy5A2 CYS 56 HA 0.18 0.22 0.36 -0.75 4.58 4.59 1iy5A2 CYS 56 HB2 -0.03 -0.05 -0.07 -0.04 2.97 2.78 1iy5A2 CYS 56 HB3 0.02 0.04 0.01 -0.04 2.97 2.99