============================================================================= 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 7.130 -2.981 1.961 -99.200 -91.000 TYR 18 0.840 -8.719 3.264 8.835 -99.200 -91.000 TYR 29 0.840 -3.602 -2.487 -0.620 -99.200 -91.000 PHE 35 1.000 0.785 0.369 -2.755 -99.200 -91.000 HIS 50 0.900 -7.981 7.400 -4.243 -99.200 -91.000 PHE 51 1.000 0.095 8.169 -1.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy5A15 ALA 3 HA 0.02 -0.12 0.20 -0.75 4.34 3.68 1iy5A15 ALA 3 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1iy5A15 VAL 4 H 0.03 0.01 -0.00 -0.55 8.24 7.73 1iy5A15 VAL 4 HA 0.05 0.26 0.88 -0.75 4.13 4.57 1iy5A15 VAL 4 HB 0.05 0.05 -0.02 -0.04 2.12 2.15 1iy5A15 VAL 4 HG13 0.04 0.00 0.03 -0.04 0.97 1.00 1iy5A15 VAL 4 HG23 0.12 0.03 0.06 -0.04 0.95 1.11 1iy5A15 SER 5 H 0.08 0.02 0.08 -0.55 8.46 8.09 1iy5A15 SER 5 HA -0.02 -0.13 0.34 -0.75 4.49 3.93 1iy5A15 SER 5 HB2 0.07 -0.11 0.08 -0.04 3.95 3.94 1iy5A15 SER 5 HB3 0.05 0.03 -0.57 -0.04 3.93 3.40 1iy5A15 VAL 6 H 0.05 0.03 0.04 -0.55 8.24 7.82 1iy5A15 VAL 6 HA 0.16 0.12 0.55 -0.75 4.13 4.20 1iy5A15 VAL 6 HB 0.28 0.06 -0.09 -0.04 2.12 2.33 1iy5A15 VAL 6 HG13 0.12 0.01 0.07 -0.04 0.97 1.13 1iy5A15 VAL 6 HG23 -0.71 -0.01 -0.08 -0.04 0.95 0.11 1iy5A15 ASP 7 H 0.09 0.05 0.12 -0.55 8.40 8.12 1iy5A15 ASP 7 HA 0.06 0.15 0.50 -0.75 4.63 4.59 1iy5A15 ASP 7 HB2 0.06 0.09 0.07 -0.04 2.71 2.89 1iy5A15 ASP 7 HB3 0.08 -0.06 0.15 -0.04 2.70 2.83 1iy5A15 CYS 8 H 0.05 0.22 0.04 -0.55 8.50 8.26 1iy5A15 CYS 8 HA -0.33 0.18 0.79 -0.75 4.58 4.47 1iy5A15 CYS 8 HB2 -0.03 0.04 0.14 -0.04 2.97 3.08 1iy5A15 CYS 8 HB3 -0.16 -0.02 0.11 -0.04 2.97 2.85 1iy5A15 SER 9 H 0.34 0.14 -0.30 -0.55 8.46 8.09 1iy5A15 SER 9 HA 0.10 -0.01 0.29 -0.75 4.49 4.12 1iy5A15 SER 9 HB2 0.11 -0.05 0.06 -0.04 3.95 4.03 1iy5A15 SER 9 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 1iy5A15 GLU 10 H 0.11 0.11 0.38 -0.55 8.60 8.65 1iy5A15 GLU 10 HA 0.07 -0.01 0.44 -0.75 4.29 4.03 1iy5A15 GLU 10 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 1iy5A15 GLU 10 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 1iy5A15 GLU 10 HG2 0.01 -0.24 -0.60 -0.04 2.34 1.47 1iy5A15 GLU 10 HG3 -0.05 0.26 -0.32 -0.04 2.34 2.19 1iy5A15 TYR 11 H 0.24 0.06 -0.02 -0.55 8.29 8.03 1iy5A15 TYR 11 HA -0.03 0.17 0.38 -0.75 4.56 4.33 1iy5A15 TYR 11 HB2 -0.07 0.01 -0.03 -0.04 3.06 2.93 1iy5A15 TYR 11 HB3 -0.08 -0.01 -0.09 -0.04 2.98 2.76 1iy5A15 TYR 11 HD2 -0.05 0.03 -0.55 -0.04 7.15 6.54 1iy5A15 TYR 11 HE2 -0.01 -0.11 -0.05 -0.04 6.85 6.64 1iy5A15 PRO 12 HA 0.25 -0.00 0.25 -0.51 4.44 4.43 1iy5A15 PRO 12 HB2 0.01 0.01 -0.09 -0.04 2.28 2.18 1iy5A15 PRO 12 HB3 0.05 0.00 0.09 -0.04 2.02 2.12 1iy5A15 PRO 12 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 1iy5A15 PRO 12 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1iy5A15 PRO 12 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 1iy5A15 PRO 12 HD3 0.02 0.12 0.27 -0.04 3.65 4.01 1iy5A15 LYS 13 H -0.07 0.14 0.05 -0.55 8.42 7.99 1iy5A15 LYS 13 HA -0.17 0.27 0.86 -0.75 4.32 4.53 1iy5A15 LYS 13 HB2 -0.39 -0.08 0.08 -0.04 1.87 1.44 1iy5A15 LYS 13 HB3 -0.26 0.01 0.07 -0.04 1.79 1.57 1iy5A15 LYS 13 HG2 -1.37 -0.32 -0.47 -0.04 1.46 -0.74 1iy5A15 LYS 13 HG3 -1.06 -0.01 -0.14 -0.04 1.46 0.20 1iy5A15 LYS 13 HD2 -0.29 0.22 -0.10 -0.04 1.69 1.47 1iy5A15 LYS 13 HD3 -0.33 0.34 0.08 -0.04 1.68 1.72 1iy5A15 LYS 13 HE2 -0.18 -0.11 0.18 -0.04 2.99 2.84 1iy5A15 LYS 13 HE3 -0.14 -0.01 0.08 -0.04 2.99 2.88 1iy5A15 PRO 14 HA -0.01 0.09 0.42 -0.51 4.44 4.44 1iy5A15 PRO 14 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 1iy5A15 PRO 14 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1iy5A15 PRO 14 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 1iy5A15 PRO 14 HG3 -0.03 0.06 0.02 -0.04 2.03 2.05 1iy5A15 PRO 14 HD2 -0.08 0.13 0.17 -0.04 3.68 3.87 1iy5A15 PRO 14 HD3 -0.06 0.24 0.06 -0.04 3.65 3.84 1iy5A15 ALA 15 H -0.06 0.06 -0.77 -0.55 8.40 7.08 1iy5A15 ALA 15 HA -0.01 0.18 0.81 -0.75 4.34 4.57 1iy5A15 ALA 15 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1iy5A15 CYS 16 H 0.01 0.39 0.03 -0.55 8.50 8.39 1iy5A15 CYS 16 HA 0.03 0.09 0.68 -0.75 4.58 4.64 1iy5A15 CYS 16 HB2 0.05 0.10 -0.11 -0.04 2.97 2.98 1iy5A15 CYS 16 HB3 0.07 -0.15 0.11 -0.04 2.97 2.95 1iy5A15 THR 17 H 0.04 0.05 0.16 -0.55 8.28 7.98 1iy5A15 THR 17 HA 0.03 0.27 0.81 -0.75 4.39 4.75 1iy5A15 THR 17 HB 0.04 -0.11 0.09 -0.04 4.32 4.30 1iy5A15 THR 17 HG23 0.02 0.04 0.04 -0.04 1.22 1.28 1iy5A15 MET 18 H 0.04 0.17 0.11 -0.55 8.47 8.25 1iy5A15 MET 18 HA 0.07 0.18 0.56 -0.75 4.52 4.58 1iy5A15 MET 18 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 1iy5A15 MET 18 HB3 0.06 0.03 0.15 -0.04 2.03 2.23 1iy5A15 MET 18 HG2 0.05 0.04 0.01 -0.04 2.63 2.69 1iy5A15 MET 18 HG3 0.04 -0.00 -0.02 -0.04 2.56 2.53 1iy5A15 MET 18 HE3 0.02 -0.00 0.02 -0.04 2.10 2.09 1iy5A15 GLU 19 H 0.06 -0.07 -0.81 -0.55 8.60 7.24 1iy5A15 GLU 19 HA 0.08 -0.01 0.33 -0.75 4.29 3.94 1iy5A15 GLU 19 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 1iy5A15 GLU 19 HB3 0.06 -0.05 0.07 -0.04 1.99 2.03 1iy5A15 GLU 19 HG2 0.05 -0.06 -0.01 -0.04 2.34 2.28 1iy5A15 GLU 19 HG3 0.07 0.06 -0.10 -0.04 2.34 2.33 1iy5A15 TYR 20 H 0.18 0.05 0.16 -0.55 8.29 8.13 1iy5A15 TYR 20 HA 0.03 0.19 0.69 -0.75 4.56 4.72 1iy5A15 TYR 20 HB2 0.02 -0.00 0.16 -0.04 3.06 3.20 1iy5A15 TYR 20 HB3 0.02 -0.04 0.22 -0.04 2.98 3.14 1iy5A15 TYR 20 HD2 0.02 0.03 0.06 -0.04 7.15 7.22 1iy5A15 TYR 20 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.81 1iy5A15 ARG 21 H 0.03 0.24 -0.55 -0.55 8.46 7.63 1iy5A15 ARG 21 HA -0.02 0.10 0.56 -0.75 4.34 4.22 1iy5A15 ARG 21 HB2 0.03 -0.10 0.08 -0.04 1.90 1.88 1iy5A15 ARG 21 HB3 0.02 -0.21 0.15 -0.04 1.80 1.73 1iy5A15 ARG 21 HG2 0.06 -0.05 -0.16 -0.04 1.67 1.47 1iy5A15 ARG 21 HG3 0.01 0.12 0.00 -0.04 1.67 1.77 1iy5A15 ARG 21 HD2 0.03 -0.12 0.02 -0.04 3.22 3.11 1iy5A15 ARG 21 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1iy5A15 PRO 22 HA -0.19 0.26 0.42 -0.51 4.44 4.41 1iy5A15 PRO 22 HB2 -0.13 -0.20 -0.21 -0.04 2.28 1.70 1iy5A15 PRO 22 HB3 -0.22 0.07 0.02 -0.04 2.02 1.84 1iy5A15 PRO 22 HG2 -0.05 -0.00 0.13 -0.04 2.03 2.07 1iy5A15 PRO 22 HG3 -0.08 0.07 0.13 -0.04 2.03 2.10 1iy5A15 PRO 22 HD2 -0.03 0.00 0.19 -0.04 3.68 3.80 1iy5A15 PRO 22 HD3 -0.10 0.51 0.44 -0.04 3.65 4.47 1iy5A15 LEU 23 H -0.07 0.28 0.21 -0.55 8.37 8.24 1iy5A15 LEU 23 HA -0.27 -0.02 0.96 -0.75 4.35 4.28 1iy5A15 LEU 23 HB2 0.04 0.00 -0.00 -0.04 1.64 1.64 1iy5A15 LEU 23 HB3 -0.33 -0.04 -0.12 -0.04 1.64 1.11 1iy5A15 LEU 23 HG -0.05 0.16 -0.46 -0.04 1.64 1.24 1iy5A15 LEU 23 HD13 0.01 0.02 -0.46 -0.04 0.93 0.45 1iy5A15 LEU 23 HD23 -0.62 -0.02 -0.11 -0.04 0.89 0.09 1iy5A15 CYS 24 H -0.46 0.15 0.12 -0.55 8.50 7.77 1iy5A15 CYS 24 HA -0.15 0.37 0.80 -0.75 4.58 4.85 1iy5A15 CYS 24 HB2 -0.30 0.30 -0.16 -0.04 2.97 2.77 1iy5A15 CYS 24 HB3 -0.21 -0.17 0.15 -0.04 2.97 2.71 1iy5A15 GLY 25 H 0.00 0.58 0.18 -0.55 8.43 8.65 1iy5A15 GLY 25 HA2 0.07 0.06 0.48 -0.51 4.01 4.11 1iy5A15 GLY 25 HA3 0.36 0.05 0.33 -0.51 4.01 4.24 1iy5A15 SER 26 H 0.11 0.36 -0.46 -0.55 8.46 7.92 1iy5A15 SER 26 HA 0.02 0.12 0.15 -0.75 4.49 4.03 1iy5A15 SER 26 HB2 0.03 0.08 0.01 -0.04 3.95 4.03 1iy5A15 SER 26 HB3 0.03 0.17 -0.13 -0.04 3.93 3.96 1iy5A15 ASP 27 H 0.09 -0.06 -0.86 -0.55 8.40 7.02 1iy5A15 ASP 27 HA 0.02 0.17 0.48 -0.75 4.63 4.55 1iy5A15 ASP 27 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 1iy5A15 ASP 27 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.67 1iy5A15 ASN 28 H 0.02 0.30 -0.79 -0.55 8.53 7.51 1iy5A15 ASN 28 HA 0.00 -0.00 0.20 -0.75 4.76 4.21 1iy5A15 ASN 28 HB2 -0.00 -0.01 -0.29 -0.04 2.88 2.53 1iy5A15 ASN 28 HB3 -0.01 0.13 0.21 -0.04 2.79 3.08 1iy5A15 ASN 28 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1iy5A15 ASN 28 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.66 1iy5A15 LYS 29 H -0.05 0.17 -0.21 -0.55 8.42 7.78 1iy5A15 LYS 29 HA -0.14 0.21 0.92 -0.75 4.32 4.55 1iy5A15 LYS 29 HB2 -0.11 0.13 -0.19 -0.04 1.87 1.66 1iy5A15 LYS 29 HB3 -0.24 -0.14 -0.07 -0.04 1.79 1.31 1iy5A15 LYS 29 HG2 -1.01 0.02 -0.14 -0.04 1.46 0.30 1iy5A15 LYS 29 HG3 -0.34 -0.15 0.17 -0.04 1.46 1.10 1iy5A15 LYS 29 HD2 -0.09 0.04 0.01 -0.04 1.69 1.61 1iy5A15 LYS 29 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1iy5A15 LYS 29 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1iy5A15 LYS 29 HE3 -0.13 0.02 0.06 -0.04 2.99 2.90 1iy5A15 THR 30 H -0.25 0.17 0.17 -0.55 8.28 7.82 1iy5A15 THR 30 HA -0.22 0.25 0.79 -0.75 4.39 4.46 1iy5A15 THR 30 HB -0.13 0.03 0.07 -0.04 4.32 4.24 1iy5A15 THR 30 HG23 -0.12 -0.01 -0.05 -0.04 1.22 1.00 1iy5A15 TYR 31 H -0.08 0.09 0.27 -0.55 8.29 8.03 1iy5A15 TYR 31 HA 0.00 0.20 0.90 -0.75 4.56 4.91 1iy5A15 TYR 31 HB2 -0.01 0.01 0.11 -0.04 3.06 3.13 1iy5A15 TYR 31 HB3 0.06 -0.10 -0.06 -0.04 2.98 2.83 1iy5A15 TYR 31 HD2 0.12 -0.05 0.01 -0.04 7.15 7.18 1iy5A15 TYR 31 HE2 0.10 -0.05 0.00 -0.04 6.85 6.87 1iy5A15 GLY 32 H 0.19 0.13 0.13 -0.55 8.43 8.33 1iy5A15 GLY 32 HA2 -0.05 0.08 0.35 -0.51 4.01 3.88 1iy5A15 GLY 32 HA3 0.08 0.01 0.32 -0.51 4.01 3.92 1iy5A15 ASN 33 H 0.11 -0.02 -0.14 -0.55 8.53 7.93 1iy5A15 ASN 33 HA 0.04 0.31 0.28 -0.75 4.76 4.63 1iy5A15 ASN 33 HB2 0.06 -0.25 0.22 -0.04 2.88 2.87 1iy5A15 ASN 33 HB3 0.05 0.26 0.19 -0.04 2.79 3.25 1iy5A15 ASN 33 HD21 0.07 0.23 -0.11 -0.04 7.03 7.18 1iy5A15 ASN 33 HD22 0.07 0.17 -0.06 -0.04 7.74 7.89 1iy5A15 LYS 34 H 0.07 0.24 0.13 -0.55 8.42 8.30 1iy5A15 LYS 34 HA 0.10 0.08 0.42 -0.75 4.32 4.17 1iy5A15 LYS 34 HB2 0.10 0.03 0.12 -0.04 1.87 2.08 1iy5A15 LYS 34 HB3 0.08 -0.00 0.17 -0.04 1.79 2.00 1iy5A15 LYS 34 HG2 0.07 0.03 0.00 -0.04 1.46 1.52 1iy5A15 LYS 34 HG3 0.09 -0.02 0.06 -0.04 1.46 1.55 1iy5A15 LYS 34 HD2 0.12 -0.14 -0.18 -0.04 1.69 1.45 1iy5A15 LYS 34 HD3 0.21 0.06 -0.25 -0.04 1.68 1.66 1iy5A15 LYS 34 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 1iy5A15 LYS 34 HE3 0.11 0.02 -0.00 -0.04 2.99 3.07 1iy5A15 CYS 35 H 0.09 0.10 -0.13 -0.55 8.50 8.02 1iy5A15 CYS 35 HA 0.29 0.18 0.54 -0.75 4.58 4.84 1iy5A15 CYS 35 HB2 0.13 -0.00 0.11 -0.04 2.97 3.18 1iy5A15 CYS 35 HB3 0.11 -0.00 0.02 -0.04 2.97 3.06 1iy5A15 ASN 36 H 0.06 0.06 -0.27 -0.55 8.53 7.84 1iy5A15 ASN 36 HA 0.01 0.16 0.50 -0.75 4.76 4.68 1iy5A15 ASN 36 HB2 0.08 0.00 0.09 -0.04 2.88 3.01 1iy5A15 ASN 36 HB3 0.10 -0.09 0.06 -0.04 2.79 2.81 1iy5A15 ASN 36 HD21 0.06 -0.00 -0.05 -0.04 7.03 7.00 1iy5A15 ASN 36 HD22 0.06 0.06 -0.01 -0.04 7.74 7.82 1iy5A15 PHE 37 H -0.01 0.14 -0.64 -0.55 8.34 7.28 1iy5A15 PHE 37 HA -1.26 0.10 0.54 -0.75 4.62 3.25 1iy5A15 PHE 37 HB2 -0.20 0.03 0.01 -0.04 3.15 2.95 1iy5A15 PHE 37 HB3 -0.23 0.08 0.19 -0.04 3.06 3.06 1iy5A15 PHE 37 HD2 -0.23 0.04 -0.08 -0.04 7.28 6.97 1iy5A15 PHE 37 HE2 -0.07 0.05 -0.05 -0.04 7.38 7.26 1iy5A15 PHE 37 HZ -0.11 -0.15 -0.46 -0.04 7.32 6.56 1iy5A15 CYS 38 H -0.36 0.51 -0.02 -0.55 8.50 8.08 1iy5A15 CYS 38 HA -0.84 0.09 0.36 -0.75 4.58 3.43 1iy5A15 CYS 38 HB2 -2.11 0.07 0.09 -0.04 2.97 0.98 1iy5A15 CYS 38 HB3 -1.27 -0.01 0.02 -0.04 2.97 1.67 1iy5A15 ASN 39 H -0.26 0.20 -0.62 -0.55 8.53 7.30 1iy5A15 ASN 39 HA 0.02 0.07 0.50 -0.75 4.76 4.60 1iy5A15 ASN 39 HB2 -0.03 0.03 0.14 -0.04 2.88 2.98 1iy5A15 ASN 39 HB3 -0.01 0.03 -0.05 -0.04 2.79 2.72 1iy5A15 ASN 39 HD21 0.03 0.04 -0.05 -0.04 7.03 7.02 1iy5A15 ASN 39 HD22 0.04 -0.05 -0.15 -0.04 7.74 7.54 1iy5A15 ALA 40 H -0.36 0.38 -0.22 -0.55 8.40 7.65 1iy5A15 ALA 40 HA -0.05 0.05 0.39 -0.75 4.34 3.98 1iy5A15 ALA 40 HB3 -0.20 0.06 0.12 -0.04 1.41 1.35 1iy5A15 VAL 41 H -0.46 0.29 -0.73 -0.55 8.24 6.79 1iy5A15 VAL 41 HA -0.21 -0.02 0.39 -0.75 4.13 3.53 1iy5A15 VAL 41 HB -0.45 0.22 0.08 -0.04 2.12 1.93 1iy5A15 VAL 41 HG13 -0.22 -0.01 -0.02 -0.04 0.97 0.69 1iy5A15 VAL 41 HG23 -0.99 -0.01 -0.15 -0.04 0.95 -0.24 1iy5A15 VAL 42 H -0.16 0.33 -0.37 -0.55 8.24 7.49 1iy5A15 VAL 42 HA -0.05 0.04 0.28 -0.75 4.13 3.65 1iy5A15 VAL 42 HB -0.03 0.17 0.16 -0.04 2.12 2.38 1iy5A15 VAL 42 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.88 1iy5A15 VAL 42 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.76 1iy5A15 GLU 43 H -0.06 0.29 -0.61 -0.55 8.60 7.67 1iy5A15 GLU 43 HA -0.01 0.07 0.46 -0.75 4.29 4.05 1iy5A15 GLU 43 HB2 -0.01 0.17 0.13 -0.04 2.09 2.34 1iy5A15 GLU 43 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1iy5A15 GLU 43 HG2 -0.03 0.13 0.05 -0.04 2.34 2.45 1iy5A15 GLU 43 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 1iy5A15 SER 44 H -0.05 0.29 -0.20 -0.55 8.46 7.95 1iy5A15 SER 44 HA -0.01 0.13 0.50 -0.75 4.49 4.35 1iy5A15 SER 44 HB2 -0.01 0.04 0.07 -0.04 3.95 4.00 1iy5A15 SER 44 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 1iy5A15 ASN 45 H -0.03 0.29 -1.06 -0.55 8.53 7.18 1iy5A15 ASN 45 HA -0.02 0.09 0.29 -0.75 4.76 4.37 1iy5A15 ASN 45 HB2 -0.01 0.03 -0.49 -0.04 2.88 2.37 1iy5A15 ASN 45 HB3 -0.02 -0.04 0.17 -0.04 2.79 2.86 1iy5A15 ASN 45 HD21 -0.01 0.08 -0.00 -0.04 7.03 7.06 1iy5A15 ASN 45 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 1iy5A15 GLY 46 H -0.06 0.13 -0.54 -0.55 8.43 7.42 1iy5A15 GLY 46 HA2 -0.09 -0.04 0.19 -0.51 4.01 3.56 1iy5A15 GLY 46 HA3 -0.04 0.22 0.83 -0.51 4.01 4.51 1iy5A15 THR 47 H -0.04 0.22 -0.23 -0.55 8.28 7.68 1iy5A15 THR 47 HA -0.02 0.17 0.62 -0.75 4.39 4.40 1iy5A15 THR 47 HB -0.01 -0.05 0.18 -0.04 4.32 4.41 1iy5A15 THR 47 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 1iy5A15 LEU 48 H -0.07 0.14 -0.68 -0.55 8.37 7.21 1iy5A15 LEU 48 HA 0.01 0.15 0.85 -0.75 4.35 4.61 1iy5A15 LEU 48 HB2 -0.08 -0.01 -0.05 -0.04 1.64 1.46 1iy5A15 LEU 48 HB3 -0.22 0.00 -0.06 -0.04 1.64 1.32 1iy5A15 LEU 48 HG 0.12 -0.14 0.06 -0.04 1.64 1.64 1iy5A15 LEU 48 HD13 0.05 0.03 -0.04 -0.04 0.93 0.92 1iy5A15 LEU 48 HD23 0.08 0.01 -0.16 -0.04 0.89 0.78 1iy5A15 THR 49 H 0.10 0.04 0.08 -0.55 8.28 7.95 1iy5A15 THR 49 HA 0.22 0.26 0.80 -0.75 4.39 4.91 1iy5A15 THR 49 HB 0.06 -0.05 0.19 -0.04 4.32 4.48 1iy5A15 THR 49 HG23 0.03 0.05 -0.32 -0.04 1.22 0.94 1iy5A15 LEU 50 H 0.02 0.27 0.20 -0.55 8.37 8.32 1iy5A15 LEU 50 HA -0.23 0.12 0.90 -0.75 4.35 4.39 1iy5A15 LEU 50 HB2 -0.73 0.01 -0.08 -0.04 1.64 0.80 1iy5A15 LEU 50 HB3 -0.25 -0.00 0.07 -0.04 1.64 1.42 1iy5A15 LEU 50 HG -0.33 0.14 -0.51 -0.04 1.64 0.90 1iy5A15 LEU 50 HD13 -0.98 -0.01 -0.21 -0.04 0.93 -0.31 1iy5A15 LEU 50 HD23 -0.68 -0.01 -0.11 -0.04 0.89 0.06 1iy5A15 SER 51 H -0.20 0.25 0.09 -0.55 8.46 8.05 1iy5A15 SER 51 HA -0.01 0.18 0.91 -0.75 4.49 4.82 1iy5A15 SER 51 HB2 0.03 -0.01 0.01 -0.04 3.95 3.94 1iy5A15 SER 51 HB3 0.01 0.13 -0.40 -0.04 3.93 3.63 1iy5A15 HIS 52 H -0.22 0.03 0.02 -0.55 8.41 7.70 1iy5A15 HIS 52 HA -0.03 0.00 0.35 -0.75 4.63 4.19 1iy5A15 HIS 52 HB2 0.00 0.01 0.05 -0.04 3.26 3.29 1iy5A15 HIS 52 HB3 -0.03 0.24 -0.28 -0.04 3.20 3.09 1iy5A15 HIS 52 HD2 0.00 0.05 -0.26 -0.04 6.97 6.72 1iy5A15 HIS 52 HE1 -0.05 -0.05 -0.46 -0.04 7.75 7.15 1iy5A15 PHE 53 H 0.04 0.13 0.05 -0.55 8.34 8.01 1iy5A15 PHE 53 HA -0.25 -0.11 0.45 -0.75 4.62 3.96 1iy5A15 PHE 53 HB2 -0.08 0.01 0.19 -0.04 3.15 3.23 1iy5A15 PHE 53 HB3 -0.11 0.07 0.09 -0.04 3.06 3.06 1iy5A15 PHE 53 HD2 -0.10 0.03 0.01 -0.04 7.28 7.17 1iy5A15 PHE 53 HE2 -0.11 -0.01 -0.06 -0.04 7.38 7.16 1iy5A15 PHE 53 HZ -0.10 0.08 -0.23 -0.04 7.32 7.04 1iy5A15 GLY 54 H -0.40 -0.26 0.46 -0.55 8.43 7.69 1iy5A15 GLY 54 HA2 -0.10 0.01 0.37 -0.51 4.01 3.78 1iy5A15 GLY 54 HA3 -0.14 0.09 0.47 -0.51 4.01 3.92 1iy5A15 LYS 55 H -0.01 0.12 0.11 -0.55 8.42 8.08 1iy5A15 LYS 55 HA -0.09 -0.01 0.44 -0.75 4.32 3.91 1iy5A15 LYS 55 HB2 -0.02 0.07 0.02 -0.04 1.87 1.90 1iy5A15 LYS 55 HB3 -0.06 -0.02 0.06 -0.04 1.79 1.73 1iy5A15 LYS 55 HG2 0.03 -0.05 0.10 -0.04 1.46 1.50 1iy5A15 LYS 55 HG3 0.05 0.05 -0.17 -0.04 1.46 1.35 1iy5A15 LYS 55 HD2 0.03 0.04 -0.06 -0.04 1.69 1.66 1iy5A15 LYS 55 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1iy5A15 LYS 55 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1iy5A15 LYS 55 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1iy5A15 CYS 56 H -0.01 0.04 -0.06 -0.55 8.50 7.92 1iy5A15 CYS 56 HA 0.16 0.22 0.40 -0.75 4.58 4.61 1iy5A15 CYS 56 HB2 -0.01 0.04 -0.07 -0.04 2.97 2.89 1iy5A15 CYS 56 HB3 0.03 0.05 -0.07 -0.04 2.97 2.94