============================================================================= 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 -7.615 -3.841 -8.368 -99.200 -91.000 TYR 18 0.840 7.167 -10.572 1.883 -99.200 -91.000 TYR 29 0.840 1.026 -0.054 3.602 -99.200 -91.000 PHE 35 1.000 0.647 2.816 -1.857 -99.200 -91.000 HIS 50 0.900 12.842 1.690 0.254 -99.200 -91.000 PHE 51 1.000 7.383 -0.531 -5.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy6A11 ALA 3 HA 0.01 0.02 0.10 -0.75 4.34 3.71 1iy6A11 ALA 3 HB3 0.04 -0.00 -0.00 -0.04 1.41 1.40 1iy6A11 VAL 4 H -0.03 0.16 0.06 -0.55 8.24 7.88 1iy6A11 VAL 4 HA -0.06 -0.03 0.31 -0.75 4.13 3.60 1iy6A11 VAL 4 HB -0.11 0.27 0.01 -0.04 2.12 2.25 1iy6A11 VAL 4 HG13 -0.17 -0.02 0.13 -0.04 0.97 0.87 1iy6A11 VAL 4 HG23 -0.05 -0.02 -0.11 -0.04 0.95 0.73 1iy6A11 SER 5 H -0.04 0.05 -0.25 -0.55 8.46 7.67 1iy6A11 SER 5 HA -0.04 -0.07 0.29 -0.75 4.49 3.91 1iy6A11 SER 5 HB2 -0.08 0.06 -0.51 -0.04 3.95 3.38 1iy6A11 SER 5 HB3 -0.08 -0.03 0.01 -0.04 3.93 3.79 1iy6A11 VAL 6 H -0.03 0.11 -0.07 -0.55 8.24 7.69 1iy6A11 VAL 6 HA -0.07 0.13 0.62 -0.75 4.13 4.06 1iy6A11 VAL 6 HB -0.05 0.23 -0.27 -0.04 2.12 1.99 1iy6A11 VAL 6 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 1iy6A11 VAL 6 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 1iy6A11 ASP 7 H -0.05 0.19 -0.00 -0.55 8.40 7.99 1iy6A11 ASP 7 HA -0.03 0.02 0.48 -0.75 4.63 4.34 1iy6A11 ASP 7 HB2 -0.05 0.02 0.12 -0.04 2.71 2.76 1iy6A11 ASP 7 HB3 -0.09 -0.00 0.20 -0.04 2.70 2.77 1iy6A11 CYS 8 H -0.00 0.22 0.28 -0.55 8.50 8.45 1iy6A11 CYS 8 HA -0.08 0.15 0.46 -0.75 4.58 4.36 1iy6A11 CYS 8 HB2 0.06 0.01 -0.46 -0.04 2.97 2.53 1iy6A11 CYS 8 HB3 0.10 -0.05 0.03 -0.04 2.97 3.00 1iy6A11 SER 9 H 0.03 0.02 0.07 -0.55 8.46 8.03 1iy6A11 SER 9 HA 0.06 0.01 0.34 -0.75 4.49 4.15 1iy6A11 SER 9 HB2 0.04 0.01 0.12 -0.04 3.95 4.08 1iy6A11 SER 9 HB3 0.07 -0.04 0.13 -0.04 3.93 4.05 1iy6A11 GLU 10 H 0.08 0.09 0.34 -0.55 8.60 8.57 1iy6A11 GLU 10 HA 0.06 -0.04 0.41 -0.75 4.29 3.96 1iy6A11 GLU 10 HB2 0.04 0.16 0.31 -0.04 2.09 2.56 1iy6A11 GLU 10 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 1iy6A11 GLU 10 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1iy6A11 GLU 10 HG3 0.04 -0.08 -0.13 -0.04 2.34 2.13 1iy6A11 TYR 11 H 0.16 0.14 -0.02 -0.55 8.29 8.02 1iy6A11 TYR 11 HA 0.01 0.25 0.79 -0.75 4.56 4.85 1iy6A11 TYR 11 HB2 0.03 -0.02 -0.16 -0.04 3.06 2.86 1iy6A11 TYR 11 HB3 0.02 -0.09 0.19 -0.04 2.98 3.07 1iy6A11 TYR 11 HD2 0.01 0.04 -0.29 -0.04 7.15 6.87 1iy6A11 TYR 11 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 1iy6A11 PRO 12 HA 0.01 0.09 0.39 -0.51 4.44 4.42 1iy6A11 PRO 12 HB2 -0.03 0.02 0.09 -0.04 2.28 2.32 1iy6A11 PRO 12 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1iy6A11 PRO 12 HG2 -0.05 0.04 0.08 -0.04 2.03 2.05 1iy6A11 PRO 12 HG3 -0.02 0.04 0.01 -0.04 2.03 2.01 1iy6A11 PRO 12 HD2 -0.12 0.23 -0.12 -0.04 3.68 3.62 1iy6A11 PRO 12 HD3 -0.00 -0.06 -0.60 -0.04 3.65 2.95 1iy6A11 LYS 13 H 0.02 0.26 0.00 -0.55 8.42 8.14 1iy6A11 LYS 13 HA -0.02 0.06 0.47 -0.75 4.32 4.07 1iy6A11 LYS 13 HB2 0.00 -0.15 0.00 -0.04 1.87 1.69 1iy6A11 LYS 13 HB3 -0.05 0.17 0.06 -0.04 1.79 1.92 1iy6A11 LYS 13 HG2 -0.10 -0.03 -1.14 -0.04 1.46 0.16 1iy6A11 LYS 13 HG3 0.09 0.04 -0.14 -0.04 1.46 1.41 1iy6A11 LYS 13 HD2 0.08 -0.06 -0.09 -0.04 1.69 1.58 1iy6A11 LYS 13 HD3 -0.08 -0.01 -0.10 -0.04 1.68 1.45 1iy6A11 LYS 13 HE2 -0.71 -0.01 -0.19 -0.04 2.99 2.03 1iy6A11 LYS 13 HE3 -1.22 -0.01 -0.07 -0.04 2.99 1.64 1iy6A11 CYS 14 H -0.01 0.23 0.06 -0.55 8.50 8.24 1iy6A11 CYS 14 HA 0.00 0.18 0.71 -0.75 4.58 4.72 1iy6A11 CYS 14 HB2 -0.01 0.06 0.26 -0.04 2.97 3.24 1iy6A11 CYS 14 HB3 -0.04 -0.02 0.18 -0.04 2.97 3.05 1iy6A11 ALA 15 H 0.01 0.14 -0.70 -0.55 8.40 7.30 1iy6A11 ALA 15 HA 0.01 0.22 0.66 -0.75 4.34 4.48 1iy6A11 ALA 15 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 1iy6A11 CYS 16 H 0.03 0.03 -0.50 -0.55 8.50 7.51 1iy6A11 CYS 16 HA 0.03 0.12 0.61 -0.75 4.58 4.59 1iy6A11 CYS 16 HB2 0.04 -0.06 -0.02 -0.04 2.97 2.89 1iy6A11 CYS 16 HB3 0.04 -0.11 0.04 -0.04 2.97 2.90 1iy6A11 THR 17 H 0.03 0.02 0.15 -0.55 8.28 7.93 1iy6A11 THR 17 HA 0.03 0.11 0.44 -0.75 4.39 4.21 1iy6A11 THR 17 HB 0.01 0.12 -0.33 -0.04 4.32 4.08 1iy6A11 THR 17 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.09 1iy6A11 MET 18 H 0.03 -0.13 0.12 -0.55 8.47 7.93 1iy6A11 MET 18 HA 0.01 0.25 0.87 -0.75 4.52 4.90 1iy6A11 MET 18 HB2 0.02 -0.09 0.17 -0.04 2.15 2.21 1iy6A11 MET 18 HB3 0.02 -0.07 0.17 -0.04 2.03 2.11 1iy6A11 MET 18 HG2 0.01 0.02 0.01 -0.04 2.63 2.63 1iy6A11 MET 18 HG3 0.01 0.08 0.04 -0.04 2.56 2.65 1iy6A11 MET 18 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1iy6A11 GLU 19 H 0.03 -0.06 0.13 -0.55 8.60 8.16 1iy6A11 GLU 19 HA 0.05 0.08 0.34 -0.75 4.29 4.00 1iy6A11 GLU 19 HB2 0.03 -0.08 0.16 -0.04 2.09 2.15 1iy6A11 GLU 19 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 1iy6A11 GLU 19 HG2 0.00 0.01 0.10 -0.04 2.34 2.41 1iy6A11 GLU 19 HG3 0.02 0.06 0.10 -0.04 2.34 2.48 1iy6A11 TYR 20 H 0.08 0.05 0.09 -0.55 8.29 7.97 1iy6A11 TYR 20 HA -0.01 0.23 0.73 -0.75 4.56 4.75 1iy6A11 TYR 20 HB2 -0.01 0.13 -0.09 -0.04 3.06 3.05 1iy6A11 TYR 20 HB3 -0.02 -0.07 0.14 -0.04 2.98 2.99 1iy6A11 TYR 20 HD2 -0.01 0.03 0.04 -0.04 7.15 7.17 1iy6A11 TYR 20 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1iy6A11 ARG 21 H -0.01 0.12 0.13 -0.55 8.46 8.14 1iy6A11 ARG 21 HA -0.29 0.16 0.65 -0.75 4.34 4.12 1iy6A11 ARG 21 HB2 -0.14 -0.22 0.18 -0.04 1.90 1.67 1iy6A11 ARG 21 HB3 -0.33 0.05 -0.04 -0.04 1.80 1.44 1iy6A11 ARG 21 HG2 -0.07 -0.15 0.08 -0.04 1.67 1.50 1iy6A11 ARG 21 HG3 -0.10 -0.03 0.06 -0.04 1.67 1.55 1iy6A11 ARG 21 HD2 -0.10 0.01 0.00 -0.04 3.22 3.09 1iy6A11 ARG 21 HD3 -0.21 0.11 0.02 -0.04 3.22 3.10 1iy6A11 PRO 22 HA -0.15 0.36 0.48 -0.51 4.44 4.63 1iy6A11 PRO 22 HB2 -0.19 -0.08 -0.18 -0.04 2.28 1.79 1iy6A11 PRO 22 HB3 -0.27 0.08 0.01 -0.04 2.02 1.80 1iy6A11 PRO 22 HG2 -0.27 -0.08 0.17 -0.04 2.03 1.80 1iy6A11 PRO 22 HG3 -0.40 0.09 0.12 -0.04 2.03 1.80 1iy6A11 PRO 22 HD2 -0.36 0.00 0.23 -0.04 3.68 3.52 1iy6A11 PRO 22 HD3 -0.57 0.57 0.45 -0.04 3.65 4.06 1iy6A11 LEU 23 H -0.05 0.28 0.27 -0.55 8.37 8.33 1iy6A11 LEU 23 HA -0.23 0.04 0.99 -0.75 4.35 4.40 1iy6A11 LEU 23 HB2 0.20 -0.07 0.01 -0.04 1.64 1.74 1iy6A11 LEU 23 HB3 -0.01 0.00 -0.07 -0.04 1.64 1.52 1iy6A11 LEU 23 HG -0.25 0.07 -0.70 -0.04 1.64 0.72 1iy6A11 LEU 23 HD13 0.07 -0.03 -0.35 -0.04 0.93 0.58 1iy6A11 LEU 23 HD23 -0.68 0.00 -0.16 -0.04 0.89 0.01 1iy6A11 CYS 24 H -0.05 0.40 0.10 -0.55 8.50 8.40 1iy6A11 CYS 24 HA -0.01 0.37 0.82 -0.75 4.58 5.00 1iy6A11 CYS 24 HB2 0.18 0.24 0.09 -0.04 2.97 3.43 1iy6A11 CYS 24 HB3 0.17 -0.18 0.19 -0.04 2.97 3.11 1iy6A11 GLY 25 H -0.04 0.52 0.19 -0.55 8.43 8.55 1iy6A11 GLY 25 HA2 0.40 0.00 0.48 -0.51 4.01 4.39 1iy6A11 GLY 25 HA3 0.25 0.03 0.33 -0.51 4.01 4.10 1iy6A11 SER 26 H 0.21 0.35 -0.49 -0.55 8.46 7.99 1iy6A11 SER 26 HA 0.08 0.11 0.17 -0.75 4.49 4.11 1iy6A11 SER 26 HB2 0.09 0.27 0.03 -0.04 3.95 4.30 1iy6A11 SER 26 HB3 0.10 -0.19 -0.06 -0.04 3.93 3.74 1iy6A11 ASP 27 H 0.08 -0.06 -0.91 -0.55 8.40 6.96 1iy6A11 ASP 27 HA 0.03 0.14 0.41 -0.75 4.63 4.45 1iy6A11 ASP 27 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 1iy6A11 ASP 27 HB3 0.05 -0.06 -0.00 -0.04 2.70 2.64 1iy6A11 ASN 28 H 0.03 0.32 -0.79 -0.55 8.53 7.54 1iy6A11 ASN 28 HA 0.01 0.00 0.21 -0.75 4.76 4.23 1iy6A11 ASN 28 HB2 0.01 -0.01 -0.56 -0.04 2.88 2.28 1iy6A11 ASN 28 HB3 -0.01 -0.01 0.28 -0.04 2.79 3.01 1iy6A11 ASN 28 HD21 -0.00 -0.01 0.07 -0.04 7.03 7.06 1iy6A11 ASN 28 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 1iy6A11 LYS 29 H -0.06 0.18 -0.19 -0.55 8.42 7.79 1iy6A11 LYS 29 HA -0.10 0.24 0.87 -0.75 4.32 4.57 1iy6A11 LYS 29 HB2 -0.11 0.11 -0.29 -0.04 1.87 1.55 1iy6A11 LYS 29 HB3 -0.43 -0.11 -0.14 -0.04 1.79 1.07 1iy6A11 LYS 29 HG2 -0.22 0.01 -0.01 -0.04 1.46 1.21 1iy6A11 LYS 29 HG3 -0.13 -0.11 0.19 -0.04 1.46 1.37 1iy6A11 LYS 29 HD2 -0.04 0.07 -0.07 -0.04 1.69 1.61 1iy6A11 LYS 29 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 1iy6A11 LYS 29 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1iy6A11 LYS 29 HE3 -0.04 -0.04 0.07 -0.04 2.99 2.94 1iy6A11 THR 30 H -0.18 0.20 0.16 -0.55 8.28 7.92 1iy6A11 THR 30 HA -0.16 0.46 1.04 -0.75 4.39 4.97 1iy6A11 THR 30 HB -0.05 0.01 0.09 -0.04 4.32 4.33 1iy6A11 THR 30 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.00 1iy6A11 TYR 31 H -0.02 0.31 0.35 -0.55 8.29 8.38 1iy6A11 TYR 31 HA 0.06 0.22 0.91 -0.75 4.56 4.99 1iy6A11 TYR 31 HB2 0.11 -0.01 0.09 -0.04 3.06 3.21 1iy6A11 TYR 31 HB3 0.09 -0.12 0.07 -0.04 2.98 2.98 1iy6A11 TYR 31 HD2 0.21 -0.00 -0.02 -0.04 7.15 7.30 1iy6A11 TYR 31 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1iy6A11 GLY 32 H 0.23 0.14 0.15 -0.55 8.43 8.41 1iy6A11 GLY 32 HA2 0.21 0.14 0.32 -0.51 4.01 4.16 1iy6A11 GLY 32 HA3 0.16 0.06 0.26 -0.51 4.01 3.98 1iy6A11 ASN 33 H 0.13 0.04 -0.09 -0.55 8.53 8.06 1iy6A11 ASN 33 HA -0.02 0.26 0.42 -0.75 4.76 4.67 1iy6A11 ASN 33 HB2 0.02 -0.12 0.12 -0.04 2.88 2.86 1iy6A11 ASN 33 HB3 0.03 0.17 -0.02 -0.04 2.79 2.93 1iy6A11 ASN 33 HD21 0.07 0.27 -0.43 -0.04 7.03 6.90 1iy6A11 ASN 33 HD22 0.06 0.09 -0.36 -0.04 7.74 7.49 1iy6A11 LYS 34 H -0.01 0.26 0.14 -0.55 8.42 8.25 1iy6A11 LYS 34 HA 0.09 0.09 0.41 -0.75 4.32 4.17 1iy6A11 LYS 34 HB2 -0.02 0.07 0.09 -0.04 1.87 1.97 1iy6A11 LYS 34 HB3 -0.01 0.01 0.12 -0.04 1.79 1.86 1iy6A11 LYS 34 HG2 0.09 -0.10 0.09 -0.04 1.46 1.50 1iy6A11 LYS 34 HG3 -0.02 0.08 -0.04 -0.04 1.46 1.44 1iy6A11 LYS 34 HD2 -0.02 -0.09 -0.50 -0.04 1.69 1.04 1iy6A11 LYS 34 HD3 -0.03 0.04 -0.09 -0.04 1.68 1.55 1iy6A11 LYS 34 HE2 -0.25 -0.01 -0.00 -0.04 2.99 2.69 1iy6A11 LYS 34 HE3 -0.10 0.28 0.09 -0.04 2.99 3.21 1iy6A11 CYS 35 H 0.04 0.01 -0.49 -0.55 8.50 7.52 1iy6A11 CYS 35 HA 0.10 0.22 0.51 -0.75 4.58 4.65 1iy6A11 CYS 35 HB2 0.06 -0.01 0.07 -0.04 2.97 3.05 1iy6A11 CYS 35 HB3 0.05 -0.04 0.02 -0.04 2.97 2.96 1iy6A11 ASN 36 H 0.04 0.17 -0.18 -0.55 8.53 8.01 1iy6A11 ASN 36 HA -0.07 0.13 0.58 -0.75 4.76 4.64 1iy6A11 ASN 36 HB2 0.04 -0.08 0.17 -0.04 2.88 2.97 1iy6A11 ASN 36 HB3 -0.10 0.01 0.04 -0.04 2.79 2.70 1iy6A11 ASN 36 HD21 0.00 -0.09 0.04 -0.04 7.03 6.94 1iy6A11 ASN 36 HD22 0.01 0.14 0.11 -0.04 7.74 7.96 1iy6A11 PHE 37 H 0.06 0.19 -0.36 -0.55 8.34 7.68 1iy6A11 PHE 37 HA -0.55 0.08 0.44 -0.75 4.62 3.83 1iy6A11 PHE 37 HB2 0.01 -0.00 0.03 -0.04 3.15 3.14 1iy6A11 PHE 37 HB3 -0.02 0.11 0.13 -0.04 3.06 3.23 1iy6A11 PHE 37 HD2 0.17 0.01 -0.22 -0.04 7.28 7.20 1iy6A11 PHE 37 HE2 0.10 0.07 -0.17 -0.04 7.38 7.34 1iy6A11 PHE 37 HZ 0.07 -0.11 -0.50 -0.04 7.32 6.74 1iy6A11 CYS 38 H 0.10 0.42 -0.29 -0.55 8.50 8.19 1iy6A11 CYS 38 HA 0.04 0.04 0.51 -0.75 4.58 4.41 1iy6A11 CYS 38 HB2 0.13 0.14 0.22 -0.04 2.97 3.43 1iy6A11 CYS 38 HB3 0.11 0.31 0.06 -0.04 2.97 3.40 1iy6A11 CYS 39 H -0.09 0.22 -0.52 -0.55 8.50 7.57 1iy6A11 CYS 39 HA -0.04 0.02 0.47 -0.75 4.58 4.28 1iy6A11 CYS 39 HB2 -0.04 -0.00 -0.00 -0.04 2.97 2.89 1iy6A11 CYS 39 HB3 -0.12 0.15 0.15 -0.04 2.97 3.11 1iy6A11 ALA 40 H -0.26 0.33 -0.22 -0.55 8.40 7.70 1iy6A11 ALA 40 HA -0.10 0.13 0.56 -0.75 4.34 4.18 1iy6A11 ALA 40 HB3 -0.22 0.03 0.05 -0.04 1.41 1.23 1iy6A11 VAL 41 H -0.27 0.29 -0.31 -0.55 8.24 7.40 1iy6A11 VAL 41 HA -0.17 0.07 0.49 -0.75 4.13 3.77 1iy6A11 VAL 41 HB -0.10 -0.03 0.10 -0.04 2.12 2.04 1iy6A11 VAL 41 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.80 1iy6A11 VAL 41 HG23 -0.78 -0.03 -0.13 -0.04 0.95 -0.04 1iy6A11 VAL 42 H -0.07 0.51 -0.12 -0.55 8.24 8.01 1iy6A11 VAL 42 HA -0.01 0.06 0.48 -0.75 4.13 3.90 1iy6A11 VAL 42 HB -0.02 0.08 0.08 -0.04 2.12 2.22 1iy6A11 VAL 42 HG13 -0.00 -0.00 0.03 -0.04 0.97 0.95 1iy6A11 VAL 42 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 1iy6A11 GLU 43 H -0.06 0.15 -0.61 -0.55 8.60 7.53 1iy6A11 GLU 43 HA -0.02 0.10 0.50 -0.75 4.29 4.11 1iy6A11 GLU 43 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.08 1iy6A11 GLU 43 HB3 -0.04 0.36 0.22 -0.04 1.99 2.48 1iy6A11 GLU 43 HG2 -0.05 -0.09 0.09 -0.04 2.34 2.26 1iy6A11 GLU 43 HG3 -0.05 0.13 -0.06 -0.04 2.34 2.32 1iy6A11 SER 44 H -0.05 0.20 -0.44 -0.55 8.46 7.62 1iy6A11 SER 44 HA -0.02 0.18 0.69 -0.75 4.49 4.59 1iy6A11 SER 44 HB2 -0.05 0.29 0.28 -0.04 3.95 4.43 1iy6A11 SER 44 HB3 -0.03 -0.30 0.21 -0.04 3.93 3.77 1iy6A11 ASN 45 H -0.02 0.14 -0.46 -0.55 8.53 7.64 1iy6A11 ASN 45 HA -0.01 0.01 0.31 -0.75 4.76 4.32 1iy6A11 ASN 45 HB2 -0.01 0.03 -0.59 -0.04 2.88 2.27 1iy6A11 ASN 45 HB3 -0.00 -0.01 0.25 -0.04 2.79 2.99 1iy6A11 ASN 45 HD21 0.00 -0.01 0.07 -0.04 7.03 7.05 1iy6A11 ASN 45 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 1iy6A11 GLY 46 H -0.02 0.22 -0.17 -0.55 8.43 7.91 1iy6A11 GLY 46 HA2 0.01 -0.03 0.24 -0.51 4.01 3.72 1iy6A11 GLY 46 HA3 0.01 0.22 0.89 -0.51 4.01 4.61 1iy6A11 THR 47 H -0.01 0.06 -0.31 -0.55 8.28 7.47 1iy6A11 THR 47 HA 0.00 0.11 0.51 -0.75 4.39 4.27 1iy6A11 THR 47 HB -0.01 -0.18 0.19 -0.04 4.32 4.28 1iy6A11 THR 47 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 1iy6A11 LEU 48 H -0.04 0.02 0.09 -0.55 8.37 7.90 1iy6A11 LEU 48 HA -0.01 -0.00 0.30 -0.75 4.35 3.89 1iy6A11 LEU 48 HB2 -0.07 0.08 0.06 -0.04 1.64 1.67 1iy6A11 LEU 48 HB3 -0.21 -0.03 -0.24 -0.04 1.64 1.11 1iy6A11 LEU 48 HG 0.00 -0.14 0.08 -0.04 1.64 1.55 1iy6A11 LEU 48 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 1iy6A11 LEU 48 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.68 1iy6A11 THR 49 H 0.04 -0.00 0.14 -0.55 8.28 7.90 1iy6A11 THR 49 HA 0.18 0.17 0.59 -0.75 4.39 4.58 1iy6A11 THR 49 HB 0.15 -0.10 0.21 -0.04 4.32 4.54 1iy6A11 THR 49 HG23 0.05 0.12 -0.24 -0.04 1.22 1.11 1iy6A11 LEU 50 H 0.26 0.26 0.17 -0.55 8.37 8.51 1iy6A11 LEU 50 HA 0.47 0.07 0.82 -0.75 4.35 4.95 1iy6A11 LEU 50 HB2 0.02 0.04 -0.03 -0.04 1.64 1.63 1iy6A11 LEU 50 HB3 0.06 0.10 -0.03 -0.04 1.64 1.73 1iy6A11 LEU 50 HG 0.10 -0.22 -0.00 -0.04 1.64 1.48 1iy6A11 LEU 50 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.66 1iy6A11 LEU 50 HD23 -0.10 0.04 -0.05 -0.04 0.89 0.73 1iy6A11 SER 51 H 0.16 0.00 0.12 -0.55 8.46 8.20 1iy6A11 SER 51 HA 0.10 0.14 0.75 -0.75 4.49 4.72 1iy6A11 SER 51 HB2 0.11 -0.18 -1.08 -0.04 3.95 2.77 1iy6A11 SER 51 HB3 0.11 0.01 -0.20 -0.04 3.93 3.82 1iy6A11 HIS 52 H 0.14 -0.07 0.09 -0.55 8.41 8.03 1iy6A11 HIS 52 HA 0.06 0.02 0.40 -0.75 4.63 4.36 1iy6A11 HIS 52 HB2 0.03 0.16 0.20 -0.04 3.26 3.62 1iy6A11 HIS 52 HB3 0.04 -0.07 -0.33 -0.04 3.20 2.80 1iy6A11 HIS 52 HD2 0.04 -0.03 -0.12 -0.04 6.97 6.81 1iy6A11 HIS 52 HE1 -0.01 0.11 -0.59 -0.04 7.75 7.21 1iy6A11 PHE 53 H 0.11 0.16 0.09 -0.55 8.34 8.15 1iy6A11 PHE 53 HA -0.22 -0.10 0.49 -0.75 4.62 4.04 1iy6A11 PHE 53 HB2 -0.12 -0.01 0.21 -0.04 3.15 3.19 1iy6A11 PHE 53 HB3 -0.15 0.05 0.12 -0.04 3.06 3.04 1iy6A11 PHE 53 HD2 -0.12 -0.06 0.01 -0.04 7.28 7.06 1iy6A11 PHE 53 HE2 -0.16 -0.02 -0.02 -0.04 7.38 7.13 1iy6A11 PHE 53 HZ -0.14 -0.04 -0.01 -0.04 7.32 7.10 1iy6A11 GLY 54 H -0.35 0.07 0.49 -0.55 8.43 8.09 1iy6A11 GLY 54 HA2 -0.24 -0.01 0.39 -0.51 4.01 3.63 1iy6A11 GLY 54 HA3 -0.31 0.16 0.74 -0.51 4.01 4.10 1iy6A11 LYS 55 H -0.06 0.11 0.10 -0.55 8.42 8.01 1iy6A11 LYS 55 HA -0.02 -0.02 0.35 -0.75 4.32 3.87 1iy6A11 LYS 55 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.87 1iy6A11 LYS 55 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1iy6A11 LYS 55 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 1iy6A11 LYS 55 HG3 0.02 0.02 -0.31 -0.04 1.46 1.15 1iy6A11 LYS 55 HD2 0.01 0.09 -0.10 -0.04 1.69 1.65 1iy6A11 LYS 55 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1iy6A11 LYS 55 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1iy6A11 LYS 55 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1iy6A11 CYS 56 H 0.05 0.09 -0.02 -0.55 8.50 8.07 1iy6A11 CYS 56 HA 0.12 0.15 0.18 -0.75 4.58 4.28 1iy6A11 CYS 56 HB2 0.05 -0.03 -0.07 -0.04 2.97 2.87 1iy6A11 CYS 56 HB3 0.03 0.03 -0.04 -0.04 2.97 2.94