============================================================================= 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 -6.532 -3.597 -8.046 -99.200 -91.000 TYR 18 0.840 8.004 -11.050 1.319 -99.200 -91.000 TYR 29 0.840 1.276 0.434 2.968 -99.200 -91.000 PHE 35 1.000 0.863 2.729 -2.014 -99.200 -91.000 HIS 50 0.900 12.099 2.943 -0.056 -99.200 -91.000 PHE 51 1.000 7.197 1.520 -6.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy6A6 ALA 3 HA -0.01 -0.11 0.25 -0.75 4.34 3.72 1iy6A6 ALA 3 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 1iy6A6 VAL 4 H 0.00 0.07 0.13 -0.55 8.24 7.89 1iy6A6 VAL 4 HA 0.05 0.27 0.90 -0.75 4.13 4.59 1iy6A6 VAL 4 HB 0.40 -0.12 0.06 -0.04 2.12 2.42 1iy6A6 VAL 4 HG13 -0.30 0.02 -0.12 -0.04 0.97 0.53 1iy6A6 VAL 4 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1iy6A6 SER 5 H 0.17 0.15 0.06 -0.55 8.46 8.29 1iy6A6 SER 5 HA 0.04 0.23 0.75 -0.75 4.49 4.75 1iy6A6 SER 5 HB2 0.04 -0.02 0.14 -0.04 3.95 4.07 1iy6A6 SER 5 HB3 -0.00 -0.02 0.26 -0.04 3.93 4.13 1iy6A6 VAL 6 H 0.08 0.34 -0.32 -0.55 8.24 7.79 1iy6A6 VAL 6 HA -0.01 0.20 0.89 -0.75 4.13 4.46 1iy6A6 VAL 6 HB 0.17 -0.04 -0.14 -0.04 2.12 2.06 1iy6A6 VAL 6 HG13 0.11 0.01 -0.11 -0.04 0.97 0.94 1iy6A6 VAL 6 HG23 0.00 -0.04 -0.06 -0.04 0.95 0.81 1iy6A6 ASP 7 H 0.02 0.23 0.11 -0.55 8.40 8.22 1iy6A6 ASP 7 HA 0.06 0.08 0.47 -0.75 4.63 4.50 1iy6A6 ASP 7 HB2 -0.00 0.01 -0.40 -0.04 2.71 2.27 1iy6A6 ASP 7 HB3 -0.01 -0.09 -0.10 -0.04 2.70 2.46 1iy6A6 CYS 8 H 0.06 0.21 -0.00 -0.55 8.50 8.21 1iy6A6 CYS 8 HA 0.04 0.27 0.81 -0.75 4.58 4.94 1iy6A6 CYS 8 HB2 0.09 0.01 0.09 -0.04 2.97 3.12 1iy6A6 CYS 8 HB3 0.17 0.03 0.14 -0.04 2.97 3.27 1iy6A6 SER 9 H -0.01 0.14 -0.32 -0.55 8.46 7.73 1iy6A6 SER 9 HA 0.02 0.00 0.32 -0.75 4.49 4.09 1iy6A6 SER 9 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 1iy6A6 SER 9 HB3 -0.02 0.04 0.11 -0.04 3.93 4.01 1iy6A6 GLU 10 H 0.05 0.13 0.38 -0.55 8.60 8.62 1iy6A6 GLU 10 HA 0.06 -0.03 0.40 -0.75 4.29 3.97 1iy6A6 GLU 10 HB2 0.05 0.23 -0.13 -0.04 2.09 2.20 1iy6A6 GLU 10 HB3 0.07 -0.02 0.24 -0.04 1.99 2.24 1iy6A6 GLU 10 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 1iy6A6 GLU 10 HG3 0.03 -0.01 0.07 -0.04 2.34 2.40 1iy6A6 TYR 11 H 0.15 0.17 -0.04 -0.55 8.29 8.03 1iy6A6 TYR 11 HA 0.01 0.24 0.75 -0.75 4.56 4.81 1iy6A6 TYR 11 HB2 0.02 -0.06 -0.35 -0.04 3.06 2.63 1iy6A6 TYR 11 HB3 0.03 -0.10 0.14 -0.04 2.98 3.00 1iy6A6 TYR 11 HD2 0.03 0.11 0.02 -0.04 7.15 7.26 1iy6A6 TYR 11 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 1iy6A6 PRO 12 HA -0.01 0.04 0.44 -0.51 4.44 4.40 1iy6A6 PRO 12 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 1iy6A6 PRO 12 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1iy6A6 PRO 12 HG2 -0.00 0.05 0.07 -0.04 2.03 2.10 1iy6A6 PRO 12 HG3 0.02 0.04 0.03 -0.04 2.03 2.07 1iy6A6 PRO 12 HD2 0.04 0.28 -0.30 -0.04 3.68 3.66 1iy6A6 PRO 12 HD3 0.07 -0.10 -0.23 -0.04 3.65 3.35 1iy6A6 LYS 13 H -0.06 0.15 0.01 -0.55 8.42 7.97 1iy6A6 LYS 13 HA -0.07 0.07 0.45 -0.75 4.32 4.02 1iy6A6 LYS 13 HB2 -0.14 -0.09 -0.03 -0.04 1.87 1.57 1iy6A6 LYS 13 HB3 -0.16 0.15 0.03 -0.04 1.79 1.78 1iy6A6 LYS 13 HG2 -0.36 0.00 -1.16 -0.04 1.46 -0.10 1iy6A6 LYS 13 HG3 -0.26 0.01 -0.08 -0.04 1.46 1.09 1iy6A6 LYS 13 HD2 -0.35 0.00 -0.10 -0.04 1.69 1.20 1iy6A6 LYS 13 HD3 -1.17 0.05 -0.16 -0.04 1.68 0.36 1iy6A6 LYS 13 HE2 -0.80 0.04 -0.03 -0.04 2.99 2.16 1iy6A6 LYS 13 HE3 -0.22 -0.08 0.01 -0.04 2.99 2.66 1iy6A6 CYS 14 H -0.04 0.22 0.04 -0.55 8.50 8.18 1iy6A6 CYS 14 HA -0.02 0.14 0.65 -0.75 4.58 4.60 1iy6A6 CYS 14 HB2 -0.02 0.01 0.11 -0.04 2.97 3.03 1iy6A6 CYS 14 HB3 -0.02 0.05 0.19 -0.04 2.97 3.14 1iy6A6 ALA 15 H -0.04 0.09 -0.83 -0.55 8.40 7.07 1iy6A6 ALA 15 HA -0.02 0.22 0.84 -0.75 4.34 4.62 1iy6A6 ALA 15 HB3 -0.03 -0.00 0.03 -0.04 1.41 1.37 1iy6A6 CYS 16 H -0.02 0.14 -0.10 -0.55 8.50 7.97 1iy6A6 CYS 16 HA -0.02 0.21 0.79 -0.75 4.58 4.80 1iy6A6 CYS 16 HB2 -0.01 -0.00 -0.05 -0.04 2.97 2.87 1iy6A6 CYS 16 HB3 -0.00 -0.17 0.05 -0.04 2.97 2.81 1iy6A6 THR 17 H -0.00 0.04 0.07 -0.55 8.28 7.84 1iy6A6 THR 17 HA -0.00 0.19 0.51 -0.75 4.39 4.34 1iy6A6 THR 17 HB 0.01 -0.15 0.21 -0.04 4.32 4.35 1iy6A6 THR 17 HG23 0.01 0.05 -0.01 -0.04 1.22 1.22 1iy6A6 MET 18 H 0.01 0.07 0.02 -0.55 8.47 8.03 1iy6A6 MET 18 HA -0.01 0.14 0.46 -0.75 4.52 4.36 1iy6A6 MET 18 HB2 0.01 -0.06 -0.07 -0.04 2.15 2.00 1iy6A6 MET 18 HB3 0.02 0.00 0.16 -0.04 2.03 2.17 1iy6A6 MET 18 HG2 -0.01 0.08 0.21 -0.04 2.63 2.87 1iy6A6 MET 18 HG3 0.00 0.01 -0.31 -0.04 2.56 2.22 1iy6A6 MET 18 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1iy6A6 GLU 19 H 0.01 0.01 0.03 -0.55 8.60 8.10 1iy6A6 GLU 19 HA 0.05 0.12 0.53 -0.75 4.29 4.24 1iy6A6 GLU 19 HB2 0.03 -0.10 0.11 -0.04 2.09 2.09 1iy6A6 GLU 19 HB3 0.04 0.04 -0.09 -0.04 1.99 1.94 1iy6A6 GLU 19 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1iy6A6 GLU 19 HG3 0.04 0.06 0.06 -0.04 2.34 2.47 1iy6A6 TYR 20 H 0.15 0.13 0.15 -0.55 8.29 8.17 1iy6A6 TYR 20 HA 0.02 0.21 0.81 -0.75 4.56 4.84 1iy6A6 TYR 20 HB2 0.01 0.01 0.13 -0.04 3.06 3.18 1iy6A6 TYR 20 HB3 0.01 -0.01 0.25 -0.04 2.98 3.18 1iy6A6 TYR 20 HD2 0.01 0.00 -0.15 -0.04 7.15 6.98 1iy6A6 TYR 20 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 1iy6A6 ARG 21 H -0.07 0.61 0.14 -0.55 8.46 8.59 1iy6A6 ARG 21 HA 0.11 0.22 0.77 -0.75 4.34 4.69 1iy6A6 ARG 21 HB2 0.02 -0.33 0.20 -0.04 1.90 1.75 1iy6A6 ARG 21 HB3 0.01 0.06 0.01 -0.04 1.80 1.83 1iy6A6 ARG 21 HG2 0.05 -0.13 -0.89 -0.04 1.67 0.66 1iy6A6 ARG 21 HG3 0.03 -0.15 -0.10 -0.04 1.67 1.40 1iy6A6 ARG 21 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.08 1iy6A6 ARG 21 HD3 0.01 0.05 -0.02 -0.04 3.22 3.22 1iy6A6 PRO 22 HA 0.04 0.32 0.47 -0.51 4.44 4.76 1iy6A6 PRO 22 HB2 0.10 -0.10 -0.03 -0.04 2.28 2.21 1iy6A6 PRO 22 HB3 0.14 0.07 0.06 -0.04 2.02 2.24 1iy6A6 PRO 22 HG2 0.13 0.00 0.12 -0.04 2.03 2.24 1iy6A6 PRO 22 HG3 0.27 0.07 0.05 -0.04 2.03 2.38 1iy6A6 PRO 22 HD2 0.13 0.12 0.11 -0.04 3.68 4.00 1iy6A6 PRO 22 HD3 0.37 0.17 -0.15 -0.04 3.65 4.01 1iy6A6 LEU 23 H 0.10 0.37 0.14 -0.55 8.37 8.43 1iy6A6 LEU 23 HA 0.02 -0.03 0.89 -0.75 4.35 4.48 1iy6A6 LEU 23 HB2 0.02 -0.06 -0.07 -0.04 1.64 1.50 1iy6A6 LEU 23 HB3 -0.18 0.03 -0.20 -0.04 1.64 1.25 1iy6A6 LEU 23 HG 0.03 0.10 -0.51 -0.04 1.64 1.21 1iy6A6 LEU 23 HD13 0.01 0.08 -0.32 -0.04 0.93 0.66 1iy6A6 LEU 23 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 1iy6A6 CYS 24 H -0.25 0.20 0.06 -0.55 8.50 7.96 1iy6A6 CYS 24 HA -0.02 0.23 0.82 -0.75 4.58 4.85 1iy6A6 CYS 24 HB2 -0.47 0.40 -0.03 -0.04 2.97 2.82 1iy6A6 CYS 24 HB3 -1.04 -0.04 0.15 -0.04 2.97 2.01 1iy6A6 GLY 25 H 0.13 0.54 0.21 -0.55 8.43 8.77 1iy6A6 GLY 25 HA2 0.05 0.12 0.68 -0.51 4.01 4.35 1iy6A6 GLY 25 HA3 0.10 0.04 0.34 -0.51 4.01 3.97 1iy6A6 SER 26 H 0.07 0.43 -0.27 -0.55 8.46 8.14 1iy6A6 SER 26 HA 0.02 0.10 0.21 -0.75 4.49 4.07 1iy6A6 SER 26 HB2 0.04 -0.14 -0.25 -0.04 3.95 3.56 1iy6A6 SER 26 HB3 0.02 0.10 -0.13 -0.04 3.93 3.88 1iy6A6 ASP 27 H 0.07 -0.06 -0.85 -0.55 8.40 7.01 1iy6A6 ASP 27 HA 0.04 0.18 0.49 -0.75 4.63 4.58 1iy6A6 ASP 27 HB2 0.05 0.06 0.10 -0.04 2.71 2.88 1iy6A6 ASP 27 HB3 0.05 -0.03 0.00 -0.04 2.70 2.68 1iy6A6 ASN 28 H 0.06 0.29 -0.72 -0.55 8.53 7.61 1iy6A6 ASN 28 HA 0.07 0.02 0.25 -0.75 4.76 4.34 1iy6A6 ASN 28 HB2 0.04 -0.03 -0.36 -0.04 2.88 2.49 1iy6A6 ASN 28 HB3 0.04 0.06 0.25 -0.04 2.79 3.10 1iy6A6 ASN 28 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 1iy6A6 ASN 28 HD22 0.03 -0.03 0.00 -0.04 7.74 7.71 1iy6A6 LYS 29 H 0.11 0.09 -0.14 -0.55 8.42 7.93 1iy6A6 LYS 29 HA 0.07 0.27 0.91 -0.75 4.32 4.81 1iy6A6 LYS 29 HB2 0.15 -0.05 -0.15 -0.04 1.87 1.78 1iy6A6 LYS 29 HB3 0.20 -0.04 -0.11 -0.04 1.79 1.81 1iy6A6 LYS 29 HG2 0.03 0.13 0.06 -0.04 1.46 1.65 1iy6A6 LYS 29 HG3 0.03 0.01 -0.04 -0.04 1.46 1.42 1iy6A6 LYS 29 HD2 -0.11 -0.03 0.00 -0.04 1.69 1.51 1iy6A6 LYS 29 HD3 -0.03 -0.14 0.14 -0.04 1.68 1.61 1iy6A6 LYS 29 HE2 -0.02 0.05 0.05 -0.04 2.99 3.02 1iy6A6 LYS 29 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 1iy6A6 THR 30 H 0.05 0.21 0.16 -0.55 8.28 8.14 1iy6A6 THR 30 HA 0.14 0.20 0.96 -0.75 4.39 4.94 1iy6A6 THR 30 HB 0.02 0.03 0.13 -0.04 4.32 4.46 1iy6A6 THR 30 HG23 0.04 0.00 -0.13 -0.04 1.22 1.10 1iy6A6 TYR 31 H 0.27 0.47 0.25 -0.55 8.29 8.72 1iy6A6 TYR 31 HA 0.03 0.17 0.89 -0.75 4.56 4.89 1iy6A6 TYR 31 HB2 0.09 0.13 0.13 -0.04 3.06 3.36 1iy6A6 TYR 31 HB3 0.09 -0.08 -0.04 -0.04 2.98 2.91 1iy6A6 TYR 31 HD2 0.11 -0.09 -0.44 -0.04 7.15 6.69 1iy6A6 TYR 31 HE2 0.01 0.08 -0.11 -0.04 6.85 6.79 1iy6A6 GLY 32 H -0.01 0.15 0.18 -0.55 8.43 8.20 1iy6A6 GLY 32 HA2 -0.11 0.11 0.49 -0.51 4.01 3.99 1iy6A6 GLY 32 HA3 -0.07 0.04 0.33 -0.51 4.01 3.81 1iy6A6 ASN 33 H 0.12 0.03 0.04 -0.55 8.53 8.17 1iy6A6 ASN 33 HA 0.04 0.46 0.57 -0.75 4.76 5.08 1iy6A6 ASN 33 HB2 0.04 -0.13 0.08 -0.04 2.88 2.83 1iy6A6 ASN 33 HB3 -0.00 0.40 -0.02 -0.04 2.79 3.13 1iy6A6 ASN 33 HD21 -0.03 0.30 -0.19 -0.04 7.03 7.07 1iy6A6 ASN 33 HD22 -0.01 0.06 -0.14 -0.04 7.74 7.62 1iy6A6 LYS 34 H 0.04 0.29 0.11 -0.55 8.42 8.31 1iy6A6 LYS 34 HA 0.13 0.06 0.37 -0.75 4.32 4.13 1iy6A6 LYS 34 HB2 -0.03 0.07 0.09 -0.04 1.87 1.96 1iy6A6 LYS 34 HB3 0.06 0.06 -0.01 -0.04 1.79 1.87 1iy6A6 LYS 34 HG2 0.14 -0.10 0.11 -0.04 1.46 1.57 1iy6A6 LYS 34 HG3 -0.10 0.04 -0.00 -0.04 1.46 1.35 1iy6A6 LYS 34 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1iy6A6 LYS 34 HD3 0.12 0.02 -0.04 -0.04 1.68 1.74 1iy6A6 LYS 34 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 1iy6A6 LYS 34 HE3 -0.12 -0.00 -0.00 -0.04 2.99 2.82 1iy6A6 CYS 35 H 0.10 0.03 -0.64 -0.55 8.50 7.43 1iy6A6 CYS 35 HA 0.11 0.18 0.47 -0.75 4.58 4.58 1iy6A6 CYS 35 HB2 0.04 0.01 0.03 -0.04 2.97 3.02 1iy6A6 CYS 35 HB3 0.04 -0.05 0.00 -0.04 2.97 2.92 1iy6A6 ASN 36 H 0.15 0.27 -0.13 -0.55 8.53 8.27 1iy6A6 ASN 36 HA 0.09 0.15 0.55 -0.75 4.76 4.79 1iy6A6 ASN 36 HB2 0.10 -0.07 0.18 -0.04 2.88 3.04 1iy6A6 ASN 36 HB3 0.23 0.00 0.03 -0.04 2.79 3.01 1iy6A6 ASN 36 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.94 1iy6A6 ASN 36 HD22 -0.03 0.09 0.05 -0.04 7.74 7.81 1iy6A6 PHE 37 H 0.34 0.17 -0.46 -0.55 8.34 7.84 1iy6A6 PHE 37 HA 0.02 0.10 0.47 -0.75 4.62 4.46 1iy6A6 PHE 37 HB2 -0.12 -0.01 -0.02 -0.04 3.15 2.95 1iy6A6 PHE 37 HB3 0.00 0.12 0.09 -0.04 3.06 3.23 1iy6A6 PHE 37 HD2 -0.52 0.02 -0.24 -0.04 7.28 6.49 1iy6A6 PHE 37 HE2 -0.16 0.10 -0.20 -0.04 7.38 7.08 1iy6A6 PHE 37 HZ -0.08 -0.13 -0.54 -0.04 7.32 6.52 1iy6A6 CYS 38 H 0.23 0.50 -0.13 -0.55 8.50 8.56 1iy6A6 CYS 38 HA 0.08 0.04 0.46 -0.75 4.58 4.41 1iy6A6 CYS 38 HB2 0.21 0.11 0.17 -0.04 2.97 3.41 1iy6A6 CYS 38 HB3 0.20 0.12 0.08 -0.04 2.97 3.33 1iy6A6 CYS 39 H 0.08 0.20 -0.53 -0.55 8.50 7.70 1iy6A6 CYS 39 HA 0.00 0.04 0.54 -0.75 4.58 4.41 1iy6A6 CYS 39 HB2 0.01 0.21 -0.03 -0.04 2.97 3.11 1iy6A6 CYS 39 HB3 0.03 0.06 0.08 -0.04 2.97 3.11 1iy6A6 ALA 40 H 0.03 0.35 -0.28 -0.55 8.40 7.96 1iy6A6 ALA 40 HA -0.01 0.10 0.50 -0.75 4.34 4.18 1iy6A6 ALA 40 HB3 0.08 0.06 0.09 -0.04 1.41 1.59 1iy6A6 VAL 41 H -0.14 0.25 -0.50 -0.55 8.24 7.30 1iy6A6 VAL 41 HA -0.15 0.00 0.55 -0.75 4.13 3.78 1iy6A6 VAL 41 HB -0.13 0.05 0.11 -0.04 2.12 2.11 1iy6A6 VAL 41 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 1iy6A6 VAL 41 HG23 -0.56 0.05 -0.12 -0.04 0.95 0.28 1iy6A6 VAL 42 H -0.03 0.41 -0.24 -0.55 8.24 7.83 1iy6A6 VAL 42 HA -0.00 0.07 0.45 -0.75 4.13 3.89 1iy6A6 VAL 42 HB 0.00 0.06 0.13 -0.04 2.12 2.27 1iy6A6 VAL 42 HG13 0.00 -0.01 0.02 -0.04 0.97 0.95 1iy6A6 VAL 42 HG23 0.03 0.06 0.00 -0.04 0.95 1.01 1iy6A6 GLU 43 H -0.03 0.16 -0.59 -0.55 8.60 7.59 1iy6A6 GLU 43 HA -0.01 0.14 0.63 -0.75 4.29 4.30 1iy6A6 GLU 43 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.08 1iy6A6 GLU 43 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 1iy6A6 GLU 43 HG2 -0.02 -0.07 0.16 -0.04 2.34 2.37 1iy6A6 GLU 43 HG3 -0.02 0.05 -0.21 -0.04 2.34 2.12 1iy6A6 SER 44 H -0.03 0.21 -0.26 -0.55 8.46 7.83 1iy6A6 SER 44 HA -0.02 0.19 0.63 -0.75 4.49 4.55 1iy6A6 SER 44 HB2 -0.05 0.26 0.25 -0.04 3.95 4.37 1iy6A6 SER 44 HB3 -0.03 -0.28 0.15 -0.04 3.93 3.73 1iy6A6 ASN 45 H -0.02 0.16 -0.68 -0.55 8.53 7.45 1iy6A6 ASN 45 HA -0.01 0.05 0.25 -0.75 4.76 4.31 1iy6A6 ASN 45 HB2 -0.01 -0.01 -0.37 -0.04 2.88 2.46 1iy6A6 ASN 45 HB3 -0.01 0.14 0.30 -0.04 2.79 3.18 1iy6A6 ASN 45 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1iy6A6 ASN 45 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.69 1iy6A6 GLY 46 H -0.03 0.09 -0.26 -0.55 8.43 7.69 1iy6A6 GLY 46 HA2 -0.03 -0.04 0.29 -0.51 4.01 3.72 1iy6A6 GLY 46 HA3 -0.01 0.19 0.79 -0.51 4.01 4.47 1iy6A6 THR 47 H -0.02 0.10 -0.26 -0.55 8.28 7.55 1iy6A6 THR 47 HA -0.01 0.14 0.50 -0.75 4.39 4.26 1iy6A6 THR 47 HB -0.02 -0.06 0.08 -0.04 4.32 4.28 1iy6A6 THR 47 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.21 1iy6A6 LEU 48 H -0.06 -0.08 -0.18 -0.55 8.37 7.50 1iy6A6 LEU 48 HA -0.03 0.12 0.60 -0.75 4.35 4.27 1iy6A6 LEU 48 HB2 -0.08 0.04 0.00 -0.04 1.64 1.57 1iy6A6 LEU 48 HB3 -0.23 -0.04 -0.13 -0.04 1.64 1.20 1iy6A6 LEU 48 HG -0.06 -0.18 0.13 -0.04 1.64 1.49 1iy6A6 LEU 48 HD13 0.05 0.01 -0.03 -0.04 0.93 0.93 1iy6A6 LEU 48 HD23 -0.44 0.03 -0.11 -0.04 0.89 0.33 1iy6A6 THR 49 H -0.01 0.06 0.12 -0.55 8.28 7.90 1iy6A6 THR 49 HA 0.16 0.20 0.63 -0.75 4.39 4.63 1iy6A6 THR 49 HB 0.06 -0.07 0.15 -0.04 4.32 4.42 1iy6A6 THR 49 HG23 0.03 0.05 -0.26 -0.04 1.22 1.00 1iy6A6 LEU 50 H 0.10 0.34 0.14 -0.55 8.37 8.40 1iy6A6 LEU 50 HA 0.04 -0.00 1.03 -0.75 4.35 4.66 1iy6A6 LEU 50 HB2 -0.60 -0.00 -0.16 -0.04 1.64 0.83 1iy6A6 LEU 50 HB3 -0.22 0.03 0.02 -0.04 1.64 1.42 1iy6A6 LEU 50 HG -0.36 0.05 -0.16 -0.04 1.64 1.13 1iy6A6 LEU 50 HD13 -0.35 -0.01 -0.25 -0.04 0.93 0.28 1iy6A6 LEU 50 HD23 -1.18 -0.01 -0.20 -0.04 0.89 -0.55 1iy6A6 SER 51 H -0.10 0.44 -0.03 -0.55 8.46 8.23 1iy6A6 SER 51 HA -0.03 0.16 0.65 -0.75 4.49 4.52 1iy6A6 SER 51 HB2 0.02 -0.02 -0.33 -0.04 3.95 3.59 1iy6A6 SER 51 HB3 0.21 0.07 -0.15 -0.04 3.93 4.01 1iy6A6 HIS 52 H -0.34 0.20 -0.08 -0.55 8.41 7.64 1iy6A6 HIS 52 HA -0.42 0.00 0.32 -0.75 4.63 3.79 1iy6A6 HIS 52 HB2 -0.10 0.01 0.00 -0.04 3.26 3.13 1iy6A6 HIS 52 HB3 -0.11 0.31 -0.06 -0.04 3.20 3.30 1iy6A6 HIS 52 HD2 -0.04 -0.05 -0.26 -0.04 6.97 6.58 1iy6A6 HIS 52 HE1 0.02 0.17 -0.16 -0.04 7.75 7.73 1iy6A6 PHE 53 H -1.02 0.13 0.05 -0.55 8.34 6.95 1iy6A6 PHE 53 HA -0.17 -0.17 0.45 -0.75 4.62 3.97 1iy6A6 PHE 53 HB2 -0.03 0.04 0.15 -0.04 3.15 3.28 1iy6A6 PHE 53 HB3 -0.07 0.03 0.04 -0.04 3.06 3.02 1iy6A6 PHE 53 HD2 -0.14 0.01 0.01 -0.04 7.28 7.11 1iy6A6 PHE 53 HE2 -0.20 -0.02 -0.05 -0.04 7.38 7.08 1iy6A6 PHE 53 HZ -0.11 -0.07 -0.13 -0.04 7.32 6.97 1iy6A6 GLY 54 H -0.03 -0.18 0.36 -0.55 8.43 8.03 1iy6A6 GLY 54 HA2 0.10 -0.05 0.39 -0.51 4.01 3.94 1iy6A6 GLY 54 HA3 0.16 0.16 0.60 -0.51 4.01 4.43 1iy6A6 LYS 55 H 0.10 0.09 0.09 -0.55 8.42 8.15 1iy6A6 LYS 55 HA 0.07 -0.06 0.23 -0.75 4.32 3.81 1iy6A6 LYS 55 HB2 0.11 0.01 0.10 -0.04 1.87 2.04 1iy6A6 LYS 55 HB3 0.09 0.03 0.04 -0.04 1.79 1.91 1iy6A6 LYS 55 HG2 0.08 -0.02 -0.27 -0.04 1.46 1.21 1iy6A6 LYS 55 HG3 0.07 -0.04 0.03 -0.04 1.46 1.48 1iy6A6 LYS 55 HD2 0.06 0.02 -0.04 -0.04 1.69 1.68 1iy6A6 LYS 55 HD3 0.09 0.01 -0.01 -0.04 1.68 1.72 1iy6A6 LYS 55 HE2 0.07 0.00 -0.13 -0.04 2.99 2.89 1iy6A6 LYS 55 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 1iy6A6 CYS 56 H 0.07 0.05 -0.00 -0.55 8.50 8.07 1iy6A6 CYS 56 HA 0.15 0.28 0.64 -0.75 4.58 4.90 1iy6A6 CYS 56 HB2 0.05 -0.01 -0.15 -0.04 2.97 2.83 1iy6A6 CYS 56 HB3 0.08 0.02 -0.18 -0.04 2.97 2.85