============================================================================= 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 -7.324 -3.623 -8.633 -99.200 -91.000 TYR 18 0.840 7.978 -11.276 2.217 -99.200 -91.000 TYR 29 0.840 1.225 0.220 2.751 -99.200 -91.000 PHE 35 1.000 0.728 2.571 -1.769 -99.200 -91.000 HIS 50 0.900 13.013 2.070 0.222 -99.200 -91.000 PHE 51 1.000 7.657 0.452 -5.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy6A5 ALA 3 HA 0.03 -0.01 0.18 -0.75 4.34 3.79 1iy6A5 ALA 3 HB3 0.04 -0.02 0.00 -0.04 1.41 1.39 1iy6A5 VAL 4 H 0.07 0.08 0.03 -0.55 8.24 7.87 1iy6A5 VAL 4 HA 0.04 0.01 0.36 -0.75 4.13 3.79 1iy6A5 VAL 4 HB 0.11 -0.02 0.08 -0.04 2.12 2.25 1iy6A5 VAL 4 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.98 1iy6A5 VAL 4 HG23 0.03 0.03 0.01 -0.04 0.95 0.99 1iy6A5 SER 5 H 0.03 0.05 0.15 -0.55 8.46 8.14 1iy6A5 SER 5 HA 0.03 0.14 0.59 -0.75 4.49 4.51 1iy6A5 SER 5 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 1iy6A5 SER 5 HB3 0.02 0.01 0.01 -0.04 3.93 3.94 1iy6A5 VAL 6 H 0.05 0.25 0.19 -0.55 8.24 8.18 1iy6A5 VAL 6 HA 0.06 0.14 0.77 -0.75 4.13 4.35 1iy6A5 VAL 6 HB 0.06 0.06 -0.29 -0.04 2.12 1.91 1iy6A5 VAL 6 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1iy6A5 VAL 6 HG23 0.07 -0.02 -0.13 -0.04 0.95 0.84 1iy6A5 ASP 7 H 0.08 0.17 0.04 -0.55 8.40 8.14 1iy6A5 ASP 7 HA 0.05 0.16 0.91 -0.75 4.63 5.01 1iy6A5 ASP 7 HB2 0.04 0.03 0.06 -0.04 2.71 2.80 1iy6A5 ASP 7 HB3 0.04 0.04 -0.01 -0.04 2.70 2.73 1iy6A5 CYS 8 H 0.07 0.26 -0.02 -0.55 8.50 8.27 1iy6A5 CYS 8 HA 0.17 0.26 0.72 -0.75 4.58 4.98 1iy6A5 CYS 8 HB2 0.11 -0.03 -0.26 -0.04 2.97 2.74 1iy6A5 CYS 8 HB3 0.06 0.04 -0.01 -0.04 2.97 3.02 1iy6A5 SER 9 H 0.07 0.09 -0.07 -0.55 8.46 7.99 1iy6A5 SER 9 HA 0.04 0.06 0.41 -0.75 4.49 4.24 1iy6A5 SER 9 HB2 0.02 0.00 0.12 -0.04 3.95 4.06 1iy6A5 SER 9 HB3 0.02 0.00 0.14 -0.04 3.93 4.05 1iy6A5 GLU 10 H 0.04 0.30 0.38 -0.55 8.60 8.79 1iy6A5 GLU 10 HA 0.04 -0.01 0.35 -0.75 4.29 3.91 1iy6A5 GLU 10 HB2 0.04 0.18 0.23 -0.04 2.09 2.50 1iy6A5 GLU 10 HB3 0.03 -0.03 0.17 -0.04 1.99 2.12 1iy6A5 GLU 10 HG2 0.03 -0.21 -0.57 -0.04 2.34 1.55 1iy6A5 GLU 10 HG3 0.02 0.01 -0.12 -0.04 2.34 2.21 1iy6A5 TYR 11 H 0.12 0.20 -0.34 -0.55 8.29 7.71 1iy6A5 TYR 11 HA -0.00 0.24 0.78 -0.75 4.56 4.83 1iy6A5 TYR 11 HB2 0.01 0.07 -0.36 -0.04 3.06 2.73 1iy6A5 TYR 11 HB3 0.01 -0.08 -0.02 -0.04 2.98 2.85 1iy6A5 TYR 11 HD2 0.01 0.12 0.03 -0.04 7.15 7.26 1iy6A5 TYR 11 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 1iy6A5 PRO 12 HA -0.14 0.04 0.23 -0.51 4.44 4.06 1iy6A5 PRO 12 HB2 -0.06 -0.03 -0.07 -0.04 2.28 2.07 1iy6A5 PRO 12 HB3 -0.06 0.08 0.05 -0.04 2.02 2.04 1iy6A5 PRO 12 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.97 1iy6A5 PRO 12 HG3 -0.01 0.05 -0.02 -0.04 2.03 2.01 1iy6A5 PRO 12 HD2 0.07 0.24 -0.17 -0.04 3.68 3.77 1iy6A5 PRO 12 HD3 0.04 -0.07 -0.43 -0.04 3.65 3.15 1iy6A5 LYS 13 H -0.14 0.09 -0.09 -0.55 8.42 7.73 1iy6A5 LYS 13 HA -0.09 0.10 0.49 -0.75 4.32 4.06 1iy6A5 LYS 13 HB2 -0.27 0.01 -0.08 -0.04 1.87 1.49 1iy6A5 LYS 13 HB3 -0.12 -0.12 -0.02 -0.04 1.79 1.50 1iy6A5 LYS 13 HG2 -0.12 0.17 0.25 -0.04 1.46 1.72 1iy6A5 LYS 13 HG3 -0.48 0.05 -0.26 -0.04 1.46 0.73 1iy6A5 LYS 13 HD2 -0.06 -0.07 -0.08 -0.04 1.69 1.43 1iy6A5 LYS 13 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 1iy6A5 LYS 13 HE2 0.13 0.05 -0.04 -0.04 2.99 3.09 1iy6A5 LYS 13 HE3 -0.19 -0.05 -0.06 -0.04 2.99 2.65 1iy6A5 CYS 14 H -0.05 0.24 0.02 -0.55 8.50 8.16 1iy6A5 CYS 14 HA -0.04 0.14 0.72 -0.75 4.58 4.65 1iy6A5 CYS 14 HB2 -0.03 0.05 0.09 -0.04 2.97 3.05 1iy6A5 CYS 14 HB3 -0.02 0.04 0.18 -0.04 2.97 3.12 1iy6A5 ALA 15 H -0.04 0.05 -0.78 -0.55 8.40 7.09 1iy6A5 ALA 15 HA -0.01 0.23 0.74 -0.75 4.34 4.54 1iy6A5 ALA 15 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1iy6A5 CYS 16 H -0.02 0.14 -0.09 -0.55 8.50 7.99 1iy6A5 CYS 16 HA -0.01 0.19 0.81 -0.75 4.58 4.83 1iy6A5 CYS 16 HB2 -0.02 0.01 -0.03 -0.04 2.97 2.90 1iy6A5 CYS 16 HB3 -0.01 -0.09 0.01 -0.04 2.97 2.85 1iy6A5 THR 17 H 0.00 0.03 0.07 -0.55 8.28 7.83 1iy6A5 THR 17 HA 0.00 0.21 0.50 -0.75 4.39 4.34 1iy6A5 THR 17 HB 0.01 0.07 0.12 -0.04 4.32 4.48 1iy6A5 THR 17 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1iy6A5 MET 18 H 0.00 0.11 0.07 -0.55 8.47 8.10 1iy6A5 MET 18 HA -0.03 0.23 0.80 -0.75 4.52 4.76 1iy6A5 MET 18 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 1iy6A5 MET 18 HB3 -0.04 0.04 0.14 -0.04 2.03 2.13 1iy6A5 MET 18 HG2 -0.02 0.15 -0.25 -0.04 2.63 2.47 1iy6A5 MET 18 HG3 -0.00 -0.18 -0.35 -0.04 2.56 1.98 1iy6A5 MET 18 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1iy6A5 GLU 19 H 0.01 -0.04 -0.10 -0.55 8.60 7.92 1iy6A5 GLU 19 HA 0.05 0.02 0.35 -0.75 4.29 3.96 1iy6A5 GLU 19 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 1iy6A5 GLU 19 HB3 0.03 -0.02 -0.06 -0.04 1.99 1.90 1iy6A5 GLU 19 HG2 0.08 0.10 -0.06 -0.04 2.34 2.42 1iy6A5 GLU 19 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 1iy6A5 TYR 20 H 0.15 0.07 0.16 -0.55 8.29 8.12 1iy6A5 TYR 20 HA 0.02 0.19 0.91 -0.75 4.56 4.93 1iy6A5 TYR 20 HB2 0.01 -0.02 0.14 -0.04 3.06 3.16 1iy6A5 TYR 20 HB3 0.02 -0.02 0.22 -0.04 2.98 3.15 1iy6A5 TYR 20 HD2 0.02 0.01 -0.14 -0.04 7.15 6.99 1iy6A5 TYR 20 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1iy6A5 ARG 21 H 0.03 0.45 0.07 -0.55 8.46 8.46 1iy6A5 ARG 21 HA 0.17 0.11 0.59 -0.75 4.34 4.46 1iy6A5 ARG 21 HB2 0.08 -0.21 0.04 -0.04 1.90 1.77 1iy6A5 ARG 21 HB3 0.10 -0.00 0.02 -0.04 1.80 1.87 1iy6A5 ARG 21 HG2 0.09 -0.07 -0.87 -0.04 1.67 0.77 1iy6A5 ARG 21 HG3 0.07 -0.19 -0.10 -0.04 1.67 1.41 1iy6A5 ARG 21 HD2 0.10 0.03 -0.14 -0.04 3.22 3.17 1iy6A5 ARG 21 HD3 0.07 -0.10 -0.05 -0.04 3.22 3.10 1iy6A5 PRO 22 HA 0.05 0.36 0.49 -0.51 4.44 4.82 1iy6A5 PRO 22 HB2 0.06 -0.05 -0.27 -0.04 2.28 1.98 1iy6A5 PRO 22 HB3 0.12 0.06 -0.01 -0.04 2.02 2.15 1iy6A5 PRO 22 HG2 0.09 -0.02 0.07 -0.04 2.03 2.13 1iy6A5 PRO 22 HG3 0.20 0.06 0.02 -0.04 2.03 2.27 1iy6A5 PRO 22 HD2 0.14 0.11 0.12 -0.04 3.68 4.00 1iy6A5 PRO 22 HD3 0.37 0.14 -0.06 -0.04 3.65 4.05 1iy6A5 LEU 23 H 0.05 0.23 0.28 -0.55 8.37 8.38 1iy6A5 LEU 23 HA -0.18 -0.03 0.97 -0.75 4.35 4.36 1iy6A5 LEU 23 HB2 0.09 -0.08 0.07 -0.04 1.64 1.67 1iy6A5 LEU 23 HB3 -0.33 -0.02 -0.10 -0.04 1.64 1.15 1iy6A5 LEU 23 HG -0.05 0.13 -0.67 -0.04 1.64 1.00 1iy6A5 LEU 23 HD13 -0.10 -0.01 -0.28 -0.04 0.93 0.50 1iy6A5 LEU 23 HD23 -0.72 -0.01 -0.07 -0.04 0.89 0.06 1iy6A5 CYS 24 H -0.22 0.19 0.03 -0.55 8.50 7.95 1iy6A5 CYS 24 HA 0.02 0.40 0.77 -0.75 4.58 5.02 1iy6A5 CYS 24 HB2 0.07 0.29 -0.12 -0.04 2.97 3.17 1iy6A5 CYS 24 HB3 0.08 -0.18 0.16 -0.04 2.97 3.00 1iy6A5 GLY 25 H 0.21 0.57 0.04 -0.55 8.43 8.70 1iy6A5 GLY 25 HA2 0.20 -0.04 0.45 -0.51 4.01 4.10 1iy6A5 GLY 25 HA3 0.53 0.06 0.32 -0.51 4.01 4.41 1iy6A5 SER 26 H 0.17 0.39 -0.39 -0.55 8.46 8.08 1iy6A5 SER 26 HA 0.07 0.12 0.11 -0.75 4.49 4.03 1iy6A5 SER 26 HB2 0.08 0.19 -0.16 -0.04 3.95 4.02 1iy6A5 SER 26 HB3 0.08 -0.12 -0.10 -0.04 3.93 3.75 1iy6A5 ASP 27 H 0.13 -0.06 -0.91 -0.55 8.40 7.01 1iy6A5 ASP 27 HA 0.04 0.17 0.50 -0.75 4.63 4.59 1iy6A5 ASP 27 HB2 0.03 0.05 0.08 -0.04 2.71 2.84 1iy6A5 ASP 27 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.67 1iy6A5 ASN 28 H 0.05 0.32 -0.80 -0.55 8.53 7.56 1iy6A5 ASN 28 HA 0.04 0.00 0.21 -0.75 4.76 4.25 1iy6A5 ASN 28 HB2 0.02 -0.01 -0.28 -0.04 2.88 2.57 1iy6A5 ASN 28 HB3 0.00 0.07 0.17 -0.04 2.79 2.99 1iy6A5 ASN 28 HD21 0.00 0.00 0.06 -0.04 7.03 7.06 1iy6A5 ASN 28 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1iy6A5 LYS 29 H 0.03 0.13 -0.30 -0.55 8.42 7.73 1iy6A5 LYS 29 HA -0.11 0.25 0.92 -0.75 4.32 4.62 1iy6A5 LYS 29 HB2 -0.10 0.13 -0.20 -0.04 1.87 1.66 1iy6A5 LYS 29 HB3 -0.35 -0.14 -0.09 -0.04 1.79 1.17 1iy6A5 LYS 29 HG2 -0.66 -0.04 -0.12 -0.04 1.46 0.59 1iy6A5 LYS 29 HG3 -0.26 -0.13 0.14 -0.04 1.46 1.16 1iy6A5 LYS 29 HD2 -0.10 0.07 -0.05 -0.04 1.69 1.57 1iy6A5 LYS 29 HD3 -0.16 -0.04 -0.02 -0.04 1.68 1.42 1iy6A5 LYS 29 HE2 -0.13 -0.03 0.05 -0.04 2.99 2.84 1iy6A5 LYS 29 HE3 -0.08 0.08 0.03 -0.04 2.99 2.98 1iy6A5 THR 30 H -0.21 0.20 0.13 -0.55 8.28 7.85 1iy6A5 THR 30 HA -0.07 0.42 0.99 -0.75 4.39 4.98 1iy6A5 THR 30 HB -0.08 0.02 0.17 -0.04 4.32 4.39 1iy6A5 THR 30 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1iy6A5 TYR 31 H 0.09 0.36 0.32 -0.55 8.29 8.51 1iy6A5 TYR 31 HA 0.00 0.17 0.71 -0.75 4.56 4.69 1iy6A5 TYR 31 HB2 0.04 -0.02 0.07 -0.04 3.06 3.10 1iy6A5 TYR 31 HB3 0.06 -0.10 0.01 -0.04 2.98 2.91 1iy6A5 TYR 31 HD2 0.07 0.01 -0.06 -0.04 7.15 7.13 1iy6A5 TYR 31 HE2 0.08 -0.02 -0.01 -0.04 6.85 6.86 1iy6A5 GLY 32 H 0.11 0.12 0.18 -0.55 8.43 8.29 1iy6A5 GLY 32 HA2 -0.08 0.10 0.46 -0.51 4.01 3.98 1iy6A5 GLY 32 HA3 -0.04 0.06 0.32 -0.51 4.01 3.83 1iy6A5 ASN 33 H 0.10 0.02 -0.04 -0.55 8.53 8.06 1iy6A5 ASN 33 HA 0.05 0.26 0.36 -0.75 4.76 4.68 1iy6A5 ASN 33 HB2 0.03 -0.12 0.06 -0.04 2.88 2.82 1iy6A5 ASN 33 HB3 0.03 0.31 -0.04 -0.04 2.79 3.05 1iy6A5 ASN 33 HD21 -0.00 0.33 -0.38 -0.04 7.03 6.94 1iy6A5 ASN 33 HD22 -0.00 0.09 -0.24 -0.04 7.74 7.55 1iy6A5 LYS 34 H 0.04 0.30 0.10 -0.55 8.42 8.30 1iy6A5 LYS 34 HA 0.02 0.07 0.37 -0.75 4.32 4.02 1iy6A5 LYS 34 HB2 0.04 0.06 0.08 -0.04 1.87 2.01 1iy6A5 LYS 34 HB3 0.04 0.06 0.10 -0.04 1.79 1.94 1iy6A5 LYS 34 HG2 0.04 -0.17 -0.01 -0.04 1.46 1.28 1iy6A5 LYS 34 HG3 0.06 0.09 -0.17 -0.04 1.46 1.41 1iy6A5 LYS 34 HD2 0.07 0.03 0.01 -0.04 1.69 1.77 1iy6A5 LYS 34 HD3 0.06 -0.01 0.02 -0.04 1.68 1.72 1iy6A5 LYS 34 HE2 0.07 -0.01 -0.02 -0.04 2.99 3.00 1iy6A5 LYS 34 HE3 0.11 0.04 -0.03 -0.04 2.99 3.07 1iy6A5 CYS 35 H 0.01 0.03 -0.62 -0.55 8.50 7.37 1iy6A5 CYS 35 HA -0.12 0.21 0.52 -0.75 4.58 4.45 1iy6A5 CYS 35 HB2 -0.04 0.05 0.03 -0.04 2.97 2.97 1iy6A5 CYS 35 HB3 -0.02 -0.06 0.02 -0.04 2.97 2.86 1iy6A5 ASN 36 H 0.01 0.21 -0.12 -0.55 8.53 8.09 1iy6A5 ASN 36 HA -0.02 0.20 0.59 -0.75 4.76 4.78 1iy6A5 ASN 36 HB2 0.06 -0.05 0.17 -0.04 2.88 3.01 1iy6A5 ASN 36 HB3 0.21 -0.04 0.06 -0.04 2.79 2.98 1iy6A5 ASN 36 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1iy6A5 ASN 36 HD22 0.01 0.09 0.03 -0.04 7.74 7.83 1iy6A5 PHE 37 H 0.00 0.19 -0.41 -0.55 8.34 7.57 1iy6A5 PHE 37 HA -0.95 0.11 0.54 -0.75 4.62 3.56 1iy6A5 PHE 37 HB2 -0.45 -0.02 -0.02 -0.04 3.15 2.62 1iy6A5 PHE 37 HB3 -0.24 0.08 0.08 -0.04 3.06 2.94 1iy6A5 PHE 37 HD2 -0.70 0.01 -0.18 -0.04 7.28 6.37 1iy6A5 PHE 37 HE2 -0.10 0.04 -0.08 -0.04 7.38 7.19 1iy6A5 PHE 37 HZ -0.10 -0.08 -0.57 -0.04 7.32 6.53 1iy6A5 CYS 38 H -0.05 0.42 -0.20 -0.55 8.50 8.13 1iy6A5 CYS 38 HA -0.13 0.08 0.44 -0.75 4.58 4.21 1iy6A5 CYS 38 HB2 -0.13 0.11 0.24 -0.04 2.97 3.16 1iy6A5 CYS 38 HB3 -0.15 0.02 0.00 -0.04 2.97 2.80 1iy6A5 CYS 39 H -0.15 0.27 -0.48 -0.55 8.50 7.58 1iy6A5 CYS 39 HA -0.11 0.04 0.51 -0.75 4.58 4.27 1iy6A5 CYS 39 HB2 -0.09 -0.13 -0.39 -0.04 2.97 2.32 1iy6A5 CYS 39 HB3 -0.08 0.12 0.07 -0.04 2.97 3.04 1iy6A5 ALA 40 H -0.23 0.33 -0.26 -0.55 8.40 7.69 1iy6A5 ALA 40 HA -0.09 0.08 0.46 -0.75 4.34 4.04 1iy6A5 ALA 40 HB3 -0.14 0.04 0.10 -0.04 1.41 1.36 1iy6A5 VAL 41 H -0.38 0.26 -0.60 -0.55 8.24 6.97 1iy6A5 VAL 41 HA -0.28 0.02 0.51 -0.75 4.13 3.63 1iy6A5 VAL 41 HB -0.27 0.07 0.12 -0.04 2.12 2.00 1iy6A5 VAL 41 HG13 -0.10 -0.03 -0.06 -0.04 0.97 0.74 1iy6A5 VAL 41 HG23 -0.82 0.02 -0.10 -0.04 0.95 0.01 1iy6A5 VAL 42 H -0.14 0.34 -0.27 -0.55 8.24 7.61 1iy6A5 VAL 42 HA -0.06 0.09 0.57 -0.75 4.13 3.98 1iy6A5 VAL 42 HB -0.07 0.06 0.16 -0.04 2.12 2.23 1iy6A5 VAL 42 HG13 -0.03 -0.00 0.00 -0.04 0.97 0.90 1iy6A5 VAL 42 HG23 -0.04 0.02 0.04 -0.04 0.95 0.92 1iy6A5 GLU 43 H -0.09 0.19 -0.48 -0.55 8.60 7.67 1iy6A5 GLU 43 HA -0.04 0.16 0.68 -0.75 4.29 4.34 1iy6A5 GLU 43 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.09 1iy6A5 GLU 43 HB3 -0.05 0.07 0.09 -0.04 1.99 2.06 1iy6A5 GLU 43 HG2 -0.08 0.02 0.20 -0.04 2.34 2.44 1iy6A5 GLU 43 HG3 -0.05 0.05 -0.27 -0.04 2.34 2.03 1iy6A5 SER 44 H -0.08 0.23 -0.26 -0.55 8.46 7.80 1iy6A5 SER 44 HA -0.03 0.18 0.56 -0.75 4.49 4.45 1iy6A5 SER 44 HB2 -0.07 0.20 0.16 -0.04 3.95 4.20 1iy6A5 SER 44 HB3 -0.05 -0.25 0.06 -0.04 3.93 3.65 1iy6A5 ASN 45 H -0.04 0.16 -0.97 -0.55 8.53 7.14 1iy6A5 ASN 45 HA -0.02 0.06 0.22 -0.75 4.76 4.26 1iy6A5 ASN 45 HB2 -0.02 -0.03 -0.38 -0.04 2.88 2.42 1iy6A5 ASN 45 HB3 -0.02 0.13 0.28 -0.04 2.79 3.14 1iy6A5 ASN 45 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 1iy6A5 ASN 45 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 1iy6A5 GLY 46 H -0.05 0.22 -0.12 -0.55 8.43 7.93 1iy6A5 GLY 46 HA2 -0.05 0.06 0.33 -0.51 4.01 3.83 1iy6A5 GLY 46 HA3 -0.02 0.04 0.44 -0.51 4.01 3.96 1iy6A5 THR 47 H -0.04 0.08 -0.50 -0.55 8.28 7.27 1iy6A5 THR 47 HA -0.01 0.20 0.77 -0.75 4.39 4.60 1iy6A5 THR 47 HB -0.00 -0.08 0.11 -0.04 4.32 4.31 1iy6A5 THR 47 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.07 1iy6A5 LEU 48 H -0.06 -0.01 -0.10 -0.55 8.37 7.65 1iy6A5 LEU 48 HA -0.01 0.14 0.68 -0.75 4.35 4.41 1iy6A5 LEU 48 HB2 -0.09 0.01 0.05 -0.04 1.64 1.58 1iy6A5 LEU 48 HB3 -0.23 -0.04 -0.03 -0.04 1.64 1.30 1iy6A5 LEU 48 HG 0.02 -0.18 0.12 -0.04 1.64 1.56 1iy6A5 LEU 48 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1iy6A5 LEU 48 HD23 -0.29 0.01 -0.13 -0.04 0.89 0.44 1iy6A5 THR 49 H 0.08 0.05 0.10 -0.55 8.28 7.96 1iy6A5 THR 49 HA 0.22 0.22 0.69 -0.75 4.39 4.76 1iy6A5 THR 49 HB 0.09 -0.05 0.20 -0.04 4.32 4.51 1iy6A5 THR 49 HG23 0.05 0.11 -0.44 -0.04 1.22 0.90 1iy6A5 LEU 50 H 0.09 0.32 0.17 -0.55 8.37 8.40 1iy6A5 LEU 50 HA 0.00 0.01 0.89 -0.75 4.35 4.50 1iy6A5 LEU 50 HB2 -0.50 0.01 -0.09 -0.04 1.64 1.02 1iy6A5 LEU 50 HB3 -0.10 0.12 0.02 -0.04 1.64 1.64 1iy6A5 LEU 50 HG -0.11 0.13 -0.41 -0.04 1.64 1.21 1iy6A5 LEU 50 HD13 -0.59 -0.03 -0.20 -0.04 0.93 0.06 1iy6A5 LEU 50 HD23 -0.21 0.00 -0.10 -0.04 0.89 0.55 1iy6A5 SER 51 H -0.06 0.10 0.02 -0.55 8.46 7.98 1iy6A5 SER 51 HA 0.05 0.19 0.91 -0.75 4.49 4.89 1iy6A5 SER 51 HB2 0.06 -0.01 0.01 -0.04 3.95 3.97 1iy6A5 SER 51 HB3 0.07 0.08 -0.76 -0.04 3.93 3.28 1iy6A5 HIS 52 H -0.05 0.00 -0.00 -0.55 8.41 7.81 1iy6A5 HIS 52 HA 0.06 0.00 0.37 -0.75 4.63 4.31 1iy6A5 HIS 52 HB2 0.04 0.07 0.18 -0.04 3.26 3.50 1iy6A5 HIS 52 HB3 0.02 -0.03 -0.53 -0.04 3.20 2.62 1iy6A5 HIS 52 HD2 0.06 -0.03 -0.13 -0.04 6.97 6.83 1iy6A5 HIS 52 HE1 0.03 0.28 -0.33 -0.04 7.75 7.68 1iy6A5 PHE 53 H 0.18 0.13 0.07 -0.55 8.34 8.17 1iy6A5 PHE 53 HA -0.19 -0.13 0.45 -0.75 4.62 3.99 1iy6A5 PHE 53 HB2 -0.10 0.01 0.17 -0.04 3.15 3.19 1iy6A5 PHE 53 HB3 -0.11 0.07 0.03 -0.04 3.06 3.02 1iy6A5 PHE 53 HD2 -0.07 0.03 0.02 -0.04 7.28 7.22 1iy6A5 PHE 53 HE2 -0.09 -0.00 -0.04 -0.04 7.38 7.20 1iy6A5 PHE 53 HZ -0.12 0.03 -0.06 -0.04 7.32 7.14 1iy6A5 GLY 54 H -0.20 -0.03 0.36 -0.55 8.43 8.02 1iy6A5 GLY 54 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 1iy6A5 GLY 54 HA3 -0.22 0.20 0.76 -0.51 4.01 4.24 1iy6A5 LYS 55 H 0.07 0.11 0.08 -0.55 8.42 8.13 1iy6A5 LYS 55 HA 0.04 -0.01 0.37 -0.75 4.32 3.97 1iy6A5 LYS 55 HB2 0.08 -0.01 0.12 -0.04 1.87 2.02 1iy6A5 LYS 55 HB3 0.06 0.09 -0.08 -0.04 1.79 1.82 1iy6A5 LYS 55 HG2 0.05 0.04 -0.01 -0.04 1.46 1.50 1iy6A5 LYS 55 HG3 0.07 -0.07 -0.05 -0.04 1.46 1.37 1iy6A5 LYS 55 HD2 0.13 0.00 -0.01 -0.04 1.69 1.77 1iy6A5 LYS 55 HD3 0.07 -0.02 0.03 -0.04 1.68 1.73 1iy6A5 LYS 55 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 1iy6A5 LYS 55 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 1iy6A5 CYS 56 H 0.05 0.08 -0.07 -0.55 8.50 8.01 1iy6A5 CYS 56 HA 0.15 0.15 0.13 -0.75 4.58 4.26 1iy6A5 CYS 56 HB2 0.02 0.00 -0.08 -0.04 2.97 2.87 1iy6A5 CYS 56 HB3 0.04 0.04 -0.04 -0.04 2.97 2.97