============================================================================= 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 -6.774 -3.951 -7.709 -99.200 -91.000 TYR 18 0.840 7.453 -11.107 -0.175 -99.200 -91.000 TYR 29 0.840 1.008 0.416 2.594 -99.200 -91.000 PHE 35 1.000 0.696 2.304 -2.341 -99.200 -91.000 HIS 50 0.900 12.114 2.611 1.783 -99.200 -91.000 PHE 51 1.000 10.900 -1.830 -4.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy6A9 ALA 3 HA 0.05 -0.10 0.08 -0.75 4.34 3.62 1iy6A9 ALA 3 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 1iy6A9 VAL 4 H 0.02 0.25 0.04 -0.55 8.24 7.99 1iy6A9 VAL 4 HA 0.01 0.15 0.95 -0.75 4.13 4.49 1iy6A9 VAL 4 HB 0.01 -0.04 0.02 -0.04 2.12 2.07 1iy6A9 VAL 4 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 1iy6A9 VAL 4 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 1iy6A9 SER 5 H -0.00 0.19 0.12 -0.55 8.46 8.22 1iy6A9 SER 5 HA -0.02 0.02 0.29 -0.75 4.49 4.03 1iy6A9 SER 5 HB2 0.00 -0.05 -0.34 -0.04 3.95 3.52 1iy6A9 SER 5 HB3 -0.03 0.11 0.22 -0.04 3.93 4.19 1iy6A9 VAL 6 H -0.01 0.14 -0.33 -0.55 8.24 7.49 1iy6A9 VAL 6 HA -0.07 0.15 0.81 -0.75 4.13 4.27 1iy6A9 VAL 6 HB -0.03 0.08 -0.28 -0.04 2.12 1.85 1iy6A9 VAL 6 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.75 1iy6A9 VAL 6 HG23 0.17 -0.03 -0.08 -0.04 0.95 0.97 1iy6A9 ASP 7 H -0.01 0.15 -0.08 -0.55 8.40 7.90 1iy6A9 ASP 7 HA 0.01 0.08 0.44 -0.75 4.63 4.41 1iy6A9 ASP 7 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 1iy6A9 ASP 7 HB3 -0.01 0.15 0.04 -0.04 2.70 2.83 1iy6A9 CYS 8 H 0.04 0.19 -0.06 -0.55 8.50 8.11 1iy6A9 CYS 8 HA 0.01 0.29 0.79 -0.75 4.58 4.92 1iy6A9 CYS 8 HB2 0.07 -0.04 0.07 -0.04 2.97 3.02 1iy6A9 CYS 8 HB3 0.12 -0.05 0.21 -0.04 2.97 3.21 1iy6A9 SER 9 H 0.04 0.17 -0.26 -0.55 8.46 7.86 1iy6A9 SER 9 HA 0.03 0.01 0.33 -0.75 4.49 4.11 1iy6A9 SER 9 HB2 0.03 0.05 0.06 -0.04 3.95 4.06 1iy6A9 SER 9 HB3 0.03 -0.00 0.07 -0.04 3.93 3.99 1iy6A9 GLU 10 H 0.04 0.16 0.40 -0.55 8.60 8.66 1iy6A9 GLU 10 HA 0.02 -0.03 0.39 -0.75 4.29 3.91 1iy6A9 GLU 10 HB2 0.02 -0.09 -0.37 -0.04 2.09 1.61 1iy6A9 GLU 10 HB3 0.02 0.10 0.46 -0.04 1.99 2.53 1iy6A9 GLU 10 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 1iy6A9 GLU 10 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1iy6A9 TYR 11 H 0.11 0.15 0.02 -0.55 8.29 8.02 1iy6A9 TYR 11 HA -0.00 0.25 0.77 -0.75 4.56 4.82 1iy6A9 TYR 11 HB2 0.00 -0.04 -0.32 -0.04 3.06 2.66 1iy6A9 TYR 11 HB3 0.00 -0.10 0.16 -0.04 2.98 3.00 1iy6A9 TYR 11 HD2 0.00 -0.00 -0.06 -0.04 7.15 7.06 1iy6A9 TYR 11 HE2 0.00 -0.04 -0.05 -0.04 6.85 6.72 1iy6A9 PRO 12 HA 0.02 0.06 0.34 -0.51 4.44 4.34 1iy6A9 PRO 12 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 1iy6A9 PRO 12 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 1iy6A9 PRO 12 HG2 -0.06 0.05 0.05 -0.04 2.03 2.03 1iy6A9 PRO 12 HG3 -0.03 0.04 0.02 -0.04 2.03 2.03 1iy6A9 PRO 12 HD2 -0.11 0.24 -0.16 -0.04 3.68 3.61 1iy6A9 PRO 12 HD3 -0.01 -0.08 -0.33 -0.04 3.65 3.19 1iy6A9 LYS 13 H 0.02 0.11 0.04 -0.55 8.42 8.03 1iy6A9 LYS 13 HA -0.02 0.10 0.50 -0.75 4.32 4.14 1iy6A9 LYS 13 HB2 0.08 0.02 -0.10 -0.04 1.87 1.84 1iy6A9 LYS 13 HB3 0.03 -0.12 -0.03 -0.04 1.79 1.63 1iy6A9 LYS 13 HG2 -0.09 0.15 0.26 -0.04 1.46 1.73 1iy6A9 LYS 13 HG3 -0.23 0.01 -0.36 -0.04 1.46 0.83 1iy6A9 LYS 13 HD2 0.00 -0.12 -0.06 -0.04 1.69 1.47 1iy6A9 LYS 13 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.60 1iy6A9 LYS 13 HE2 -0.11 0.00 -0.01 -0.04 2.99 2.83 1iy6A9 LYS 13 HE3 -0.32 0.08 -0.05 -0.04 2.99 2.66 1iy6A9 CYS 14 H -0.00 0.23 0.02 -0.55 8.50 8.21 1iy6A9 CYS 14 HA 0.03 0.13 0.68 -0.75 4.58 4.66 1iy6A9 CYS 14 HB2 0.00 0.03 0.09 -0.04 2.97 3.05 1iy6A9 CYS 14 HB3 0.01 0.04 0.21 -0.04 2.97 3.19 1iy6A9 ALA 15 H 0.01 0.07 -0.83 -0.55 8.40 7.11 1iy6A9 ALA 15 HA 0.01 0.18 0.65 -0.75 4.34 4.42 1iy6A9 ALA 15 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.36 1iy6A9 CYS 16 H 0.02 0.13 -0.07 -0.55 8.50 8.03 1iy6A9 CYS 16 HA 0.02 0.23 0.82 -0.75 4.58 4.89 1iy6A9 CYS 16 HB2 0.03 -0.01 -0.04 -0.04 2.97 2.91 1iy6A9 CYS 16 HB3 0.03 -0.17 0.05 -0.04 2.97 2.84 1iy6A9 THR 17 H 0.02 0.04 0.09 -0.55 8.28 7.89 1iy6A9 THR 17 HA 0.01 0.20 0.54 -0.75 4.39 4.38 1iy6A9 THR 17 HB 0.02 -0.19 0.24 -0.04 4.32 4.36 1iy6A9 THR 17 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 1iy6A9 MET 18 H 0.03 0.02 0.10 -0.55 8.47 8.07 1iy6A9 MET 18 HA 0.01 0.17 0.51 -0.75 4.52 4.46 1iy6A9 MET 18 HB2 0.03 -0.07 -0.25 -0.04 2.15 1.82 1iy6A9 MET 18 HB3 0.05 -0.01 0.12 -0.04 2.03 2.15 1iy6A9 MET 18 HG2 0.03 -0.02 0.09 -0.04 2.63 2.69 1iy6A9 MET 18 HG3 0.01 0.19 0.17 -0.04 2.56 2.89 1iy6A9 MET 18 HE3 0.02 0.01 0.02 -0.04 2.10 2.10 1iy6A9 GLU 19 H 0.02 -0.07 0.06 -0.55 8.60 8.06 1iy6A9 GLU 19 HA 0.06 0.07 0.37 -0.75 4.29 4.02 1iy6A9 GLU 19 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 1iy6A9 GLU 19 HB3 0.01 -0.09 -0.04 -0.04 1.99 1.82 1iy6A9 GLU 19 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1iy6A9 GLU 19 HG3 0.04 0.00 0.14 -0.04 2.34 2.48 1iy6A9 TYR 20 H 0.12 0.12 0.16 -0.55 8.29 8.14 1iy6A9 TYR 20 HA -0.01 0.27 1.03 -0.75 4.56 5.10 1iy6A9 TYR 20 HB2 0.00 0.02 0.08 -0.04 3.06 3.12 1iy6A9 TYR 20 HB3 -0.00 -0.03 0.22 -0.04 2.98 3.12 1iy6A9 TYR 20 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.02 1iy6A9 TYR 20 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 1iy6A9 ARG 21 H -0.19 0.56 0.13 -0.55 8.46 8.41 1iy6A9 ARG 21 HA -0.01 0.18 0.66 -0.75 4.34 4.41 1iy6A9 ARG 21 HB2 -0.10 -0.31 0.19 -0.04 1.90 1.63 1iy6A9 ARG 21 HB3 -0.10 0.10 0.07 -0.04 1.80 1.83 1iy6A9 ARG 21 HG2 -0.01 -0.17 -0.79 -0.04 1.67 0.66 1iy6A9 ARG 21 HG3 -0.04 -0.15 -0.07 -0.04 1.67 1.38 1iy6A9 ARG 21 HD2 0.04 0.05 -0.07 -0.04 3.22 3.20 1iy6A9 ARG 21 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1iy6A9 PRO 22 HA -0.16 0.34 0.55 -0.51 4.44 4.67 1iy6A9 PRO 22 HB2 -0.11 -0.20 0.11 -0.04 2.28 2.04 1iy6A9 PRO 22 HB3 -0.03 0.10 0.11 -0.04 2.02 2.16 1iy6A9 PRO 22 HG2 -0.06 0.01 0.15 -0.04 2.03 2.09 1iy6A9 PRO 22 HG3 0.18 0.09 0.08 -0.04 2.03 2.34 1iy6A9 PRO 22 HD2 -0.06 0.13 0.17 -0.04 3.68 3.88 1iy6A9 PRO 22 HD3 0.20 0.16 -0.01 -0.04 3.65 3.95 1iy6A9 LEU 23 H -0.11 0.43 0.27 -0.55 8.37 8.41 1iy6A9 LEU 23 HA -0.39 -0.05 0.77 -0.75 4.35 3.94 1iy6A9 LEU 23 HB2 -0.23 -0.05 -0.00 -0.04 1.64 1.31 1iy6A9 LEU 23 HB3 -0.40 0.02 -0.11 -0.04 1.64 1.11 1iy6A9 LEU 23 HG -0.44 0.02 -1.15 -0.04 1.64 0.03 1iy6A9 LEU 23 HD13 -0.35 -0.00 -0.16 -0.04 0.93 0.37 1iy6A9 LEU 23 HD23 -0.42 0.01 -0.04 -0.04 0.89 0.40 1iy6A9 CYS 24 H -0.20 0.27 -0.42 -0.55 8.50 7.61 1iy6A9 CYS 24 HA 0.02 0.16 0.93 -0.75 4.58 4.94 1iy6A9 CYS 24 HB2 -0.54 0.41 -0.04 -0.04 2.97 2.75 1iy6A9 CYS 24 HB3 -0.33 -0.09 0.10 -0.04 2.97 2.62 1iy6A9 GLY 25 H 0.45 0.41 0.25 -0.55 8.43 8.99 1iy6A9 GLY 25 HA2 0.38 -0.06 0.15 -0.51 4.01 3.96 1iy6A9 GLY 25 HA3 0.48 0.03 0.21 -0.51 4.01 4.22 1iy6A9 SER 26 H 0.18 0.21 -0.49 -0.55 8.46 7.82 1iy6A9 SER 26 HA 0.10 0.05 0.37 -0.75 4.49 4.25 1iy6A9 SER 26 HB2 0.09 0.26 0.12 -0.04 3.95 4.37 1iy6A9 SER 26 HB3 0.09 -0.32 0.14 -0.04 3.93 3.80 1iy6A9 ASP 27 H 0.12 -0.12 -0.89 -0.55 8.40 6.96 1iy6A9 ASP 27 HA 0.05 0.16 0.44 -0.75 4.63 4.52 1iy6A9 ASP 27 HB2 0.03 0.06 0.08 -0.04 2.71 2.83 1iy6A9 ASP 27 HB3 0.06 -0.04 -0.01 -0.04 2.70 2.66 1iy6A9 ASN 28 H 0.07 0.33 -0.73 -0.55 8.53 7.65 1iy6A9 ASN 28 HA 0.07 0.02 0.20 -0.75 4.76 4.29 1iy6A9 ASN 28 HB2 0.04 -0.02 -0.43 -0.04 2.88 2.43 1iy6A9 ASN 28 HB3 0.02 0.06 0.32 -0.04 2.79 3.16 1iy6A9 ASN 28 HD21 0.06 0.04 -0.03 -0.04 7.03 7.06 1iy6A9 ASN 28 HD22 0.06 -0.04 0.00 -0.04 7.74 7.71 1iy6A9 LYS 29 H 0.04 0.21 -0.17 -0.55 8.42 7.94 1iy6A9 LYS 29 HA -0.08 0.21 0.90 -0.75 4.32 4.60 1iy6A9 LYS 29 HB2 -0.09 0.12 -0.18 -0.04 1.87 1.68 1iy6A9 LYS 29 HB3 -0.10 -0.14 -0.08 -0.04 1.79 1.42 1iy6A9 LYS 29 HG2 -0.74 -0.09 -0.21 -0.04 1.46 0.39 1iy6A9 LYS 29 HG3 -0.33 0.08 -0.08 -0.04 1.46 1.08 1iy6A9 LYS 29 HD2 -0.14 0.02 -0.04 -0.04 1.69 1.49 1iy6A9 LYS 29 HD3 -0.24 -0.03 -0.02 -0.04 1.68 1.35 1iy6A9 LYS 29 HE2 -0.11 -0.02 0.03 -0.04 2.99 2.85 1iy6A9 LYS 29 HE3 -0.15 -0.02 0.09 -0.04 2.99 2.86 1iy6A9 THR 30 H -0.13 0.18 0.12 -0.55 8.28 7.89 1iy6A9 THR 30 HA -0.08 0.12 0.68 -0.75 4.39 4.36 1iy6A9 THR 30 HB -0.09 -0.01 0.05 -0.04 4.32 4.24 1iy6A9 THR 30 HG23 -0.06 -0.05 -0.28 -0.04 1.22 0.79 1iy6A9 TYR 31 H 0.07 0.29 0.14 -0.55 8.29 8.24 1iy6A9 TYR 31 HA -0.02 0.17 0.87 -0.75 4.56 4.83 1iy6A9 TYR 31 HB2 0.01 0.23 0.24 -0.04 3.06 3.49 1iy6A9 TYR 31 HB3 0.04 -0.09 -0.04 -0.04 2.98 2.85 1iy6A9 TYR 31 HD2 0.08 0.01 -0.12 -0.04 7.15 7.09 1iy6A9 TYR 31 HE2 0.02 -0.01 0.02 -0.04 6.85 6.84 1iy6A9 GLY 32 H 0.03 0.18 0.15 -0.55 8.43 8.24 1iy6A9 GLY 32 HA2 -0.15 0.09 0.38 -0.51 4.01 3.81 1iy6A9 GLY 32 HA3 -0.08 0.05 0.32 -0.51 4.01 3.79 1iy6A9 ASN 33 H 0.06 0.05 -0.06 -0.55 8.53 8.03 1iy6A9 ASN 33 HA -0.08 0.46 0.54 -0.75 4.76 4.92 1iy6A9 ASN 33 HB2 -0.02 -0.12 0.00 -0.04 2.88 2.70 1iy6A9 ASN 33 HB3 -0.08 0.35 -0.22 -0.04 2.79 2.79 1iy6A9 ASN 33 HD21 -0.04 0.37 -0.25 -0.04 7.03 7.07 1iy6A9 ASN 33 HD22 -0.01 0.03 -0.20 -0.04 7.74 7.52 1iy6A9 LYS 34 H -0.06 0.28 0.11 -0.55 8.42 8.20 1iy6A9 LYS 34 HA -0.01 0.06 0.41 -0.75 4.32 4.02 1iy6A9 LYS 34 HB2 -0.09 0.04 0.12 -0.04 1.87 1.90 1iy6A9 LYS 34 HB3 -0.13 0.09 0.11 -0.04 1.79 1.83 1iy6A9 LYS 34 HG2 -0.07 0.03 0.03 -0.04 1.46 1.41 1iy6A9 LYS 34 HG3 -0.04 -0.05 -0.18 -0.04 1.46 1.15 1iy6A9 LYS 34 HD2 -0.25 0.02 -0.12 -0.04 1.69 1.31 1iy6A9 LYS 34 HD3 -0.17 0.04 -0.02 -0.04 1.68 1.49 1iy6A9 LYS 34 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 1iy6A9 LYS 34 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1iy6A9 CYS 35 H 0.03 -0.00 -0.72 -0.55 8.50 7.25 1iy6A9 CYS 35 HA 0.13 0.21 0.55 -0.75 4.58 4.72 1iy6A9 CYS 35 HB2 0.08 -0.02 0.02 -0.04 2.97 3.01 1iy6A9 CYS 35 HB3 0.05 -0.05 0.00 -0.04 2.97 2.93 1iy6A9 ASN 36 H 0.08 0.20 -0.06 -0.55 8.53 8.20 1iy6A9 ASN 36 HA 0.09 0.19 0.62 -0.75 4.76 4.90 1iy6A9 ASN 36 HB2 0.11 -0.08 0.16 -0.04 2.88 3.03 1iy6A9 ASN 36 HB3 0.36 -0.02 0.06 -0.04 2.79 3.15 1iy6A9 ASN 36 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.96 1iy6A9 ASN 36 HD22 0.04 0.11 0.04 -0.04 7.74 7.88 1iy6A9 PHE 37 H 0.08 0.20 -0.32 -0.55 8.34 7.75 1iy6A9 PHE 37 HA -1.29 0.13 0.57 -0.75 4.62 3.27 1iy6A9 PHE 37 HB2 -0.49 0.04 -0.01 -0.04 3.15 2.66 1iy6A9 PHE 37 HB3 -0.25 -0.02 0.15 -0.04 3.06 2.89 1iy6A9 PHE 37 HD2 -0.56 0.05 -0.14 -0.04 7.28 6.58 1iy6A9 PHE 37 HE2 -0.13 -0.05 -0.09 -0.04 7.38 7.07 1iy6A9 PHE 37 HZ -0.09 -0.04 0.10 -0.04 7.32 7.24 1iy6A9 CYS 38 H 0.08 0.54 -0.02 -0.55 8.50 8.55 1iy6A9 CYS 38 HA -0.15 0.02 0.45 -0.75 4.58 4.15 1iy6A9 CYS 38 HB2 0.16 0.22 0.19 -0.04 2.97 3.49 1iy6A9 CYS 38 HB3 0.12 -0.05 0.11 -0.04 2.97 3.10 1iy6A9 CYS 39 H -0.03 0.18 -0.63 -0.55 8.50 7.47 1iy6A9 CYS 39 HA -0.01 -0.01 0.56 -0.75 4.58 4.36 1iy6A9 CYS 39 HB2 0.03 0.33 -0.07 -0.04 2.97 3.23 1iy6A9 CYS 39 HB3 0.02 0.08 0.02 -0.04 2.97 3.05 1iy6A9 ALA 40 H -0.08 0.35 -0.24 -0.55 8.40 7.88 1iy6A9 ALA 40 HA -0.02 0.08 0.43 -0.75 4.34 4.08 1iy6A9 ALA 40 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 1iy6A9 VAL 41 H -0.31 0.28 -0.52 -0.55 8.24 7.14 1iy6A9 VAL 41 HA -0.23 0.04 0.51 -0.75 4.13 3.70 1iy6A9 VAL 41 HB -0.30 0.02 0.16 -0.04 2.12 1.95 1iy6A9 VAL 41 HG13 -0.12 -0.03 -0.06 -0.04 0.97 0.72 1iy6A9 VAL 41 HG23 -1.04 0.04 -0.01 -0.04 0.95 -0.10 1iy6A9 VAL 42 H -0.10 0.47 -0.20 -0.55 8.24 7.87 1iy6A9 VAL 42 HA -0.04 0.02 0.39 -0.75 4.13 3.74 1iy6A9 VAL 42 HB -0.03 0.10 0.14 -0.04 2.12 2.28 1iy6A9 VAL 42 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 1iy6A9 VAL 42 HG23 -0.01 -0.03 0.06 -0.04 0.95 0.92 1iy6A9 GLU 43 H -0.05 0.22 -0.58 -0.55 8.60 7.65 1iy6A9 GLU 43 HA -0.02 0.10 0.54 -0.75 4.29 4.15 1iy6A9 GLU 43 HB2 -0.03 0.08 0.04 -0.04 2.09 2.14 1iy6A9 GLU 43 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 1iy6A9 GLU 43 HG2 -0.02 -0.09 -0.02 -0.04 2.34 2.16 1iy6A9 GLU 43 HG3 -0.02 0.11 0.09 -0.04 2.34 2.48 1iy6A9 SER 44 H -0.06 0.26 -0.27 -0.55 8.46 7.85 1iy6A9 SER 44 HA -0.02 0.13 0.50 -0.75 4.49 4.33 1iy6A9 SER 44 HB2 -0.07 0.21 0.23 -0.04 3.95 4.27 1iy6A9 SER 44 HB3 -0.05 -0.37 0.03 -0.04 3.93 3.50 1iy6A9 ASN 45 H -0.04 0.27 -0.67 -0.55 8.53 7.54 1iy6A9 ASN 45 HA -0.02 0.06 0.26 -0.75 4.76 4.31 1iy6A9 ASN 45 HB2 -0.01 0.03 -0.54 -0.04 2.88 2.32 1iy6A9 ASN 45 HB3 -0.01 0.01 0.21 -0.04 2.79 2.96 1iy6A9 ASN 45 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1iy6A9 ASN 45 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.66 1iy6A9 GLY 46 H -0.05 0.21 -0.30 -0.55 8.43 7.74 1iy6A9 GLY 46 HA2 -0.04 -0.04 0.24 -0.51 4.01 3.67 1iy6A9 GLY 46 HA3 -0.01 0.18 0.66 -0.51 4.01 4.33 1iy6A9 THR 47 H -0.03 0.16 -0.37 -0.55 8.28 7.50 1iy6A9 THR 47 HA -0.00 0.19 0.65 -0.75 4.39 4.48 1iy6A9 THR 47 HB -0.01 0.09 0.00 -0.04 4.32 4.36 1iy6A9 THR 47 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 1iy6A9 LEU 48 H -0.04 0.06 -0.44 -0.55 8.37 7.41 1iy6A9 LEU 48 HA 0.01 0.18 0.79 -0.75 4.35 4.59 1iy6A9 LEU 48 HB2 -0.03 0.11 -0.15 -0.04 1.64 1.53 1iy6A9 LEU 48 HB3 -0.12 -0.05 0.02 -0.04 1.64 1.44 1iy6A9 LEU 48 HG 0.04 -0.11 -0.16 -0.04 1.64 1.36 1iy6A9 LEU 48 HD13 0.07 0.00 -0.09 -0.04 0.93 0.88 1iy6A9 LEU 48 HD23 -0.25 -0.03 -0.20 -0.04 0.89 0.37 1iy6A9 THR 49 H 0.08 0.24 0.06 -0.55 8.28 8.10 1iy6A9 THR 49 HA 0.35 0.06 0.72 -0.75 4.39 4.77 1iy6A9 THR 49 HB 0.14 0.04 -0.03 -0.04 4.32 4.44 1iy6A9 THR 49 HG23 0.08 0.08 -0.19 -0.04 1.22 1.15 1iy6A9 LEU 50 H 0.45 0.12 0.04 -0.55 8.37 8.44 1iy6A9 LEU 50 HA 0.15 0.03 0.22 -0.75 4.35 4.00 1iy6A9 LEU 50 HB2 -0.46 -0.06 -0.09 -0.04 1.64 0.99 1iy6A9 LEU 50 HB3 -0.16 0.09 -0.02 -0.04 1.64 1.51 1iy6A9 LEU 50 HG 0.02 -0.00 -0.45 -0.04 1.64 1.16 1iy6A9 LEU 50 HD13 -0.10 0.06 -0.40 -0.04 0.93 0.45 1iy6A9 LEU 50 HD23 -0.08 0.01 -0.15 -0.04 0.89 0.63 1iy6A9 SER 51 H 0.09 0.53 0.15 -0.55 8.46 8.68 1iy6A9 SER 51 HA 0.08 0.19 0.83 -0.75 4.49 4.84 1iy6A9 SER 51 HB2 0.09 -0.00 0.05 -0.04 3.95 4.04 1iy6A9 SER 51 HB3 0.11 0.03 0.03 -0.04 3.93 4.06 1iy6A9 HIS 52 H 0.08 0.10 0.00 -0.55 8.41 8.05 1iy6A9 HIS 52 HA 0.10 -0.03 0.41 -0.75 4.63 4.35 1iy6A9 HIS 52 HB2 0.06 0.07 0.18 -0.04 3.26 3.53 1iy6A9 HIS 52 HB3 0.07 -0.07 -0.37 -0.04 3.20 2.79 1iy6A9 HIS 52 HD2 0.05 -0.09 -0.09 -0.04 6.97 6.80 1iy6A9 HIS 52 HE1 0.11 -0.08 -0.27 -0.04 7.75 7.47 1iy6A9 PHE 53 H 0.47 0.13 0.06 -0.55 8.34 8.45 1iy6A9 PHE 53 HA -0.05 0.00 0.37 -0.75 4.62 4.19 1iy6A9 PHE 53 HB2 0.16 0.02 0.09 -0.04 3.15 3.38 1iy6A9 PHE 53 HB3 0.09 0.01 -0.14 -0.04 3.06 2.98 1iy6A9 PHE 53 HD2 0.02 -0.05 0.04 -0.04 7.28 7.25 1iy6A9 PHE 53 HE2 -0.00 -0.00 0.03 -0.04 7.38 7.37 1iy6A9 PHE 53 HZ -0.01 -0.01 0.03 -0.04 7.32 7.30 1iy6A9 GLY 54 H -0.44 0.52 -0.45 -0.55 8.43 7.52 1iy6A9 GLY 54 HA2 -0.15 -0.03 -0.16 -0.51 4.01 3.16 1iy6A9 GLY 54 HA3 -0.14 -0.08 0.03 -0.51 4.01 3.31 1iy6A9 LYS 55 H 0.05 0.02 -0.17 -0.55 8.42 7.77 1iy6A9 LYS 55 HA 0.07 -0.02 0.25 -0.75 4.32 3.86 1iy6A9 LYS 55 HB2 0.14 0.04 0.02 -0.04 1.87 2.03 1iy6A9 LYS 55 HB3 0.13 -0.03 0.06 -0.04 1.79 1.91 1iy6A9 LYS 55 HG2 0.28 -0.06 -0.08 -0.04 1.46 1.56 1iy6A9 LYS 55 HG3 0.39 0.13 -0.29 -0.04 1.46 1.65 1iy6A9 LYS 55 HD2 0.20 -0.02 -0.04 -0.04 1.69 1.78 1iy6A9 LYS 55 HD3 0.18 0.04 -0.01 -0.04 1.68 1.85 1iy6A9 LYS 55 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.05 1iy6A9 LYS 55 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.02 1iy6A9 CYS 56 H 0.04 -0.03 0.10 -0.55 8.50 8.07 1iy6A9 CYS 56 HA 0.62 0.22 0.58 -0.75 4.58 5.26 1iy6A9 CYS 56 HB2 0.00 -0.07 0.01 -0.04 2.97 2.87 1iy6A9 CYS 56 HB3 0.08 -0.01 -0.00 -0.04 2.97 2.99