============================================================================= 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 -7.780 -3.569 -7.978 -99.200 -91.000 TYR 18 0.840 5.433 -10.706 3.302 -99.200 -91.000 TYR 29 0.840 1.497 0.486 2.050 -99.200 -91.000 PHE 35 1.000 1.077 2.651 -2.820 -99.200 -91.000 HIS 50 0.900 12.958 2.431 0.645 -99.200 -91.000 PHE 51 1.000 7.946 -2.303 -4.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iy6A1 ALA 3 HA 0.01 -0.02 0.18 -0.75 4.34 3.76 1iy6A1 ALA 3 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 1iy6A1 VAL 4 H 0.00 0.27 0.09 -0.55 8.24 8.05 1iy6A1 VAL 4 HA -0.04 0.14 0.73 -0.75 4.13 4.20 1iy6A1 VAL 4 HB -0.08 -0.09 -0.08 -0.04 2.12 1.83 1iy6A1 VAL 4 HG13 -0.10 0.02 -0.06 -0.04 0.97 0.78 1iy6A1 VAL 4 HG23 -0.10 0.07 -0.23 -0.04 0.95 0.66 1iy6A1 SER 5 H -0.04 0.16 0.12 -0.55 8.46 8.16 1iy6A1 SER 5 HA -0.02 0.17 0.88 -0.75 4.49 4.77 1iy6A1 SER 5 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 1iy6A1 SER 5 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 1iy6A1 VAL 6 H -0.02 0.22 0.16 -0.55 8.24 8.04 1iy6A1 VAL 6 HA -0.08 0.18 0.91 -0.75 4.13 4.39 1iy6A1 VAL 6 HB -0.20 0.01 -0.13 -0.04 2.12 1.76 1iy6A1 VAL 6 HG13 0.02 0.00 0.01 -0.04 0.97 0.95 1iy6A1 VAL 6 HG23 -0.08 0.00 -0.19 -0.04 0.95 0.64 1iy6A1 ASP 7 H -0.06 0.20 0.08 -0.55 8.40 8.07 1iy6A1 ASP 7 HA -0.01 0.16 0.91 -0.75 4.63 4.94 1iy6A1 ASP 7 HB2 -0.05 0.01 0.18 -0.04 2.71 2.81 1iy6A1 ASP 7 HB3 -0.03 -0.00 0.04 -0.04 2.70 2.67 1iy6A1 CYS 8 H 0.02 0.24 -0.01 -0.55 8.50 8.19 1iy6A1 CYS 8 HA -0.04 0.25 0.71 -0.75 4.58 4.75 1iy6A1 CYS 8 HB2 0.07 0.00 -0.03 -0.04 2.97 2.97 1iy6A1 CYS 8 HB3 0.12 -0.04 0.19 -0.04 2.97 3.20 1iy6A1 SER 9 H 0.02 0.12 -0.17 -0.55 8.46 7.87 1iy6A1 SER 9 HA 0.04 0.00 0.34 -0.75 4.49 4.11 1iy6A1 SER 9 HB2 0.03 0.06 0.08 -0.04 3.95 4.08 1iy6A1 SER 9 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 1iy6A1 GLU 10 H 0.06 0.12 0.39 -0.55 8.60 8.61 1iy6A1 GLU 10 HA 0.04 -0.04 0.40 -0.75 4.29 3.94 1iy6A1 GLU 10 HB2 0.03 -0.09 -0.39 -0.04 2.09 1.60 1iy6A1 GLU 10 HB3 0.04 0.07 0.43 -0.04 1.99 2.50 1iy6A1 GLU 10 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 1iy6A1 GLU 10 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1iy6A1 TYR 11 H 0.13 0.15 0.02 -0.55 8.29 8.03 1iy6A1 TYR 11 HA 0.00 0.24 0.78 -0.75 4.56 4.83 1iy6A1 TYR 11 HB2 0.01 -0.03 -0.27 -0.04 3.06 2.73 1iy6A1 TYR 11 HB3 0.01 -0.09 0.16 -0.04 2.98 3.02 1iy6A1 TYR 11 HD2 0.00 0.02 -0.02 -0.04 7.15 7.11 1iy6A1 TYR 11 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.74 1iy6A1 PRO 12 HA -0.02 0.05 0.47 -0.51 4.44 4.42 1iy6A1 PRO 12 HB2 -0.05 0.00 0.06 -0.04 2.28 2.25 1iy6A1 PRO 12 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1iy6A1 PRO 12 HG2 -0.07 0.04 0.08 -0.04 2.03 2.04 1iy6A1 PRO 12 HG3 -0.03 0.05 0.02 -0.04 2.03 2.03 1iy6A1 PRO 12 HD2 -0.11 0.24 -0.13 -0.04 3.68 3.63 1iy6A1 PRO 12 HD3 -0.00 -0.06 -0.51 -0.04 3.65 3.04 1iy6A1 LYS 13 H -0.03 0.21 0.07 -0.55 8.42 8.12 1iy6A1 LYS 13 HA -0.10 0.18 0.74 -0.75 4.32 4.39 1iy6A1 LYS 13 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.95 1iy6A1 LYS 13 HB3 -0.10 -0.03 0.04 -0.04 1.79 1.66 1iy6A1 LYS 13 HG2 -0.47 -0.06 -1.12 -0.04 1.46 -0.23 1iy6A1 LYS 13 HG3 -0.79 -0.02 -0.19 -0.04 1.46 0.42 1iy6A1 LYS 13 HD2 -0.32 -0.07 -0.09 -0.04 1.69 1.18 1iy6A1 LYS 13 HD3 -0.23 0.20 0.05 -0.04 1.68 1.66 1iy6A1 LYS 13 HE2 -0.30 0.08 -0.07 -0.04 2.99 2.66 1iy6A1 LYS 13 HE3 -0.81 -0.14 -0.35 -0.04 2.99 1.65 1iy6A1 CYS 14 H -0.04 0.26 -0.05 -0.55 8.50 8.12 1iy6A1 CYS 14 HA -0.01 0.13 0.71 -0.75 4.58 4.67 1iy6A1 CYS 14 HB2 -0.02 0.02 0.09 -0.04 2.97 3.03 1iy6A1 CYS 14 HB3 -0.01 0.06 0.23 -0.04 2.97 3.20 1iy6A1 ALA 15 H -0.02 0.13 -0.70 -0.55 8.40 7.26 1iy6A1 ALA 15 HA -0.01 0.26 0.80 -0.75 4.34 4.65 1iy6A1 ALA 15 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.32 1iy6A1 CYS 16 H 0.00 0.08 -0.11 -0.55 8.50 7.93 1iy6A1 CYS 16 HA 0.01 0.11 0.53 -0.75 4.58 4.48 1iy6A1 CYS 16 HB2 0.01 -0.03 0.03 -0.04 2.97 2.94 1iy6A1 CYS 16 HB3 0.02 -0.07 0.03 -0.04 2.97 2.90 1iy6A1 THR 17 H 0.02 0.11 -0.00 -0.55 8.28 7.86 1iy6A1 THR 17 HA 0.01 0.09 0.45 -0.75 4.39 4.19 1iy6A1 THR 17 HB 0.02 0.00 0.00 -0.04 4.32 4.30 1iy6A1 THR 17 HG23 0.03 -0.00 -0.00 -0.04 1.22 1.21 1iy6A1 MET 18 H 0.02 0.11 -0.10 -0.55 8.47 7.96 1iy6A1 MET 18 HA 0.05 0.18 0.58 -0.75 4.52 4.58 1iy6A1 MET 18 HB2 0.03 0.15 -0.17 -0.04 2.15 2.11 1iy6A1 MET 18 HB3 0.03 -0.19 0.08 -0.04 2.03 1.92 1iy6A1 MET 18 HG2 0.03 -0.04 -0.08 -0.04 2.63 2.50 1iy6A1 MET 18 HG3 0.04 0.02 -0.01 -0.04 2.56 2.57 1iy6A1 MET 18 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1iy6A1 GLU 19 H 0.03 0.05 0.11 -0.55 8.60 8.24 1iy6A1 GLU 19 HA 0.07 0.09 0.48 -0.75 4.29 4.18 1iy6A1 GLU 19 HB2 0.03 0.02 0.14 -0.04 2.09 2.24 1iy6A1 GLU 19 HB3 0.02 -0.12 0.20 -0.04 1.99 2.06 1iy6A1 GLU 19 HG2 0.04 -0.11 -0.05 -0.04 2.34 2.18 1iy6A1 GLU 19 HG3 0.06 0.15 -0.16 -0.04 2.34 2.35 1iy6A1 TYR 20 H 0.16 0.18 0.29 -0.55 8.29 8.37 1iy6A1 TYR 20 HA 0.01 0.18 0.75 -0.75 4.56 4.75 1iy6A1 TYR 20 HB2 0.01 0.07 0.14 -0.04 3.06 3.24 1iy6A1 TYR 20 HB3 0.01 -0.02 0.15 -0.04 2.98 3.07 1iy6A1 TYR 20 HD2 0.00 0.00 -0.15 -0.04 7.15 6.97 1iy6A1 TYR 20 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 1iy6A1 ARG 21 H -0.26 0.56 0.10 -0.55 8.46 8.31 1iy6A1 ARG 21 HA 0.06 0.17 0.64 -0.75 4.34 4.47 1iy6A1 ARG 21 HB2 0.00 -0.04 -0.31 -0.04 1.90 1.52 1iy6A1 ARG 21 HB3 -0.14 -0.17 -0.05 -0.04 1.80 1.39 1iy6A1 ARG 21 HG2 0.11 -0.08 -0.10 -0.04 1.67 1.56 1iy6A1 ARG 21 HG3 0.09 0.11 0.06 -0.04 1.67 1.89 1iy6A1 ARG 21 HD2 0.14 -0.12 -0.08 -0.04 3.22 3.13 1iy6A1 ARG 21 HD3 0.18 0.02 -0.03 -0.04 3.22 3.34 1iy6A1 PRO 22 HA -0.08 0.39 0.60 -0.51 4.44 4.84 1iy6A1 PRO 22 HB2 -0.00 -0.06 0.08 -0.04 2.28 2.26 1iy6A1 PRO 22 HB3 0.09 0.07 0.07 -0.04 2.02 2.21 1iy6A1 PRO 22 HG2 0.04 -0.01 0.13 -0.04 2.03 2.15 1iy6A1 PRO 22 HG3 0.13 0.08 0.06 -0.04 2.03 2.26 1iy6A1 PRO 22 HD2 0.05 0.11 0.10 -0.04 3.68 3.90 1iy6A1 PRO 22 HD3 0.24 0.17 -0.03 -0.04 3.65 3.99 1iy6A1 LEU 23 H -0.14 0.37 0.32 -0.55 8.37 8.36 1iy6A1 LEU 23 HA -0.46 -0.04 0.75 -0.75 4.35 3.84 1iy6A1 LEU 23 HB2 0.02 -0.03 -0.10 -0.04 1.64 1.49 1iy6A1 LEU 23 HB3 -0.51 -0.01 -0.08 -0.04 1.64 1.00 1iy6A1 LEU 23 HG -0.32 0.30 -0.10 -0.04 1.64 1.48 1iy6A1 LEU 23 HD13 -0.19 -0.04 -0.21 -0.04 0.93 0.46 1iy6A1 LEU 23 HD23 -2.10 -0.01 -0.30 -0.04 0.89 -1.56 1iy6A1 CYS 24 H -0.26 0.20 -0.16 -0.55 8.50 7.73 1iy6A1 CYS 24 HA -0.16 0.13 0.60 -0.75 4.58 4.40 1iy6A1 CYS 24 HB2 -0.81 0.49 -0.01 -0.04 2.97 2.60 1iy6A1 CYS 24 HB3 -0.69 -0.23 0.19 -0.04 2.97 2.21 1iy6A1 GLY 25 H -0.09 0.62 0.30 -0.55 8.43 8.71 1iy6A1 GLY 25 HA2 0.33 -0.05 0.66 -0.51 4.01 4.45 1iy6A1 GLY 25 HA3 0.28 0.05 0.33 -0.51 4.01 4.16 1iy6A1 SER 26 H 0.20 0.34 -0.39 -0.55 8.46 8.06 1iy6A1 SER 26 HA 0.07 0.11 0.21 -0.75 4.49 4.11 1iy6A1 SER 26 HB2 0.11 -0.18 -0.11 -0.04 3.95 3.72 1iy6A1 SER 26 HB3 0.05 0.06 -0.02 -0.04 3.93 3.98 1iy6A1 ASP 27 H 0.02 -0.04 -1.01 -0.55 8.40 6.82 1iy6A1 ASP 27 HA -0.02 0.16 0.45 -0.75 4.63 4.46 1iy6A1 ASP 27 HB2 -0.06 0.05 0.10 -0.04 2.71 2.76 1iy6A1 ASP 27 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.60 1iy6A1 ASN 28 H -0.02 0.26 -0.65 -0.55 8.53 7.57 1iy6A1 ASN 28 HA -0.01 -0.01 0.23 -0.75 4.76 4.21 1iy6A1 ASN 28 HB2 -0.02 0.01 -0.47 -0.04 2.88 2.35 1iy6A1 ASN 28 HB3 -0.04 0.03 0.31 -0.04 2.79 3.05 1iy6A1 ASN 28 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.96 1iy6A1 ASN 28 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 1iy6A1 LYS 29 H -0.14 0.20 -0.09 -0.55 8.42 7.84 1iy6A1 LYS 29 HA -0.10 0.13 0.63 -0.75 4.32 4.23 1iy6A1 LYS 29 HB2 -0.20 -0.01 -0.25 -0.04 1.87 1.38 1iy6A1 LYS 29 HB3 -0.21 0.04 0.06 -0.04 1.79 1.64 1iy6A1 LYS 29 HG2 -0.07 0.36 0.20 -0.04 1.46 1.91 1iy6A1 LYS 29 HG3 -0.09 -0.01 -0.08 -0.04 1.46 1.25 1iy6A1 LYS 29 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.59 1iy6A1 LYS 29 HD3 -0.09 -0.17 0.13 -0.04 1.68 1.51 1iy6A1 LYS 29 HE2 -0.04 0.10 0.08 -0.04 2.99 3.09 1iy6A1 LYS 29 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 1iy6A1 THR 30 H -0.14 0.13 0.15 -0.55 8.28 7.88 1iy6A1 THR 30 HA -0.17 0.38 0.85 -0.75 4.39 4.69 1iy6A1 THR 30 HB -0.08 0.02 0.03 -0.04 4.32 4.25 1iy6A1 THR 30 HG23 -0.07 0.07 -0.14 -0.04 1.22 1.03 1iy6A1 TYR 31 H -0.05 0.20 0.37 -0.55 8.29 8.26 1iy6A1 TYR 31 HA -0.07 0.23 0.93 -0.75 4.56 4.90 1iy6A1 TYR 31 HB2 -0.07 -0.04 0.11 -0.04 3.06 3.03 1iy6A1 TYR 31 HB3 -0.04 -0.13 0.02 -0.04 2.98 2.80 1iy6A1 TYR 31 HD2 0.05 -0.08 -0.05 -0.04 7.15 7.03 1iy6A1 TYR 31 HE2 -0.11 0.04 0.01 -0.04 6.85 6.74 1iy6A1 GLY 32 H 0.11 0.15 0.18 -0.55 8.43 8.32 1iy6A1 GLY 32 HA2 -0.37 0.13 0.56 -0.51 4.01 3.82 1iy6A1 GLY 32 HA3 -0.19 0.05 0.33 -0.51 4.01 3.70 1iy6A1 ASN 33 H -0.00 0.04 0.00 -0.55 8.53 8.03 1iy6A1 ASN 33 HA -0.08 0.19 0.34 -0.75 4.76 4.46 1iy6A1 ASN 33 HB2 -0.02 -0.19 0.17 -0.04 2.88 2.81 1iy6A1 ASN 33 HB3 -0.07 0.70 0.43 -0.04 2.79 3.82 1iy6A1 ASN 33 HD21 -0.10 0.39 -0.21 -0.04 7.03 7.07 1iy6A1 ASN 33 HD22 -0.05 0.06 -0.23 -0.04 7.74 7.48 1iy6A1 LYS 34 H -0.01 0.30 0.14 -0.55 8.42 8.30 1iy6A1 LYS 34 HA -0.03 0.07 0.41 -0.75 4.32 4.03 1iy6A1 LYS 34 HB2 -0.05 0.06 0.08 -0.04 1.87 1.91 1iy6A1 LYS 34 HB3 0.00 0.06 0.11 -0.04 1.79 1.92 1iy6A1 LYS 34 HG2 0.00 0.09 0.03 -0.04 1.46 1.53 1iy6A1 LYS 34 HG3 0.01 -0.19 0.08 -0.04 1.46 1.31 1iy6A1 LYS 34 HD2 0.01 -0.00 -0.18 -0.04 1.69 1.48 1iy6A1 LYS 34 HD3 -0.02 -0.03 -0.30 -0.04 1.68 1.29 1iy6A1 LYS 34 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 1iy6A1 LYS 34 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.89 1iy6A1 CYS 35 H 0.01 0.06 -0.47 -0.55 8.50 7.55 1iy6A1 CYS 35 HA 0.10 0.17 0.51 -0.75 4.58 4.61 1iy6A1 CYS 35 HB2 0.06 0.01 0.08 -0.04 2.97 3.09 1iy6A1 CYS 35 HB3 0.02 -0.03 0.04 -0.04 2.97 2.96 1iy6A1 ASN 36 H -0.02 0.24 -0.20 -0.55 8.53 8.00 1iy6A1 ASN 36 HA -0.01 0.16 0.59 -0.75 4.76 4.74 1iy6A1 ASN 36 HB2 0.01 -0.05 0.16 -0.04 2.88 2.96 1iy6A1 ASN 36 HB3 0.10 -0.02 0.06 -0.04 2.79 2.89 1iy6A1 ASN 36 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1iy6A1 ASN 36 HD22 0.02 0.10 0.03 -0.04 7.74 7.84 1iy6A1 PHE 37 H -0.07 0.19 -0.37 -0.55 8.34 7.54 1iy6A1 PHE 37 HA -1.03 0.11 0.50 -0.75 4.62 3.45 1iy6A1 PHE 37 HB2 -0.52 -0.03 0.02 -0.04 3.15 2.58 1iy6A1 PHE 37 HB3 -0.22 0.10 0.14 -0.04 3.06 3.04 1iy6A1 PHE 37 HD2 -0.21 -0.00 -0.33 -0.04 7.28 6.69 1iy6A1 PHE 37 HE2 0.02 0.03 -0.38 -0.04 7.38 7.01 1iy6A1 PHE 37 HZ 0.02 -0.14 -0.24 -0.04 7.32 6.92 1iy6A1 CYS 38 H 0.10 0.49 -0.09 -0.55 8.50 8.45 1iy6A1 CYS 38 HA 0.12 0.08 0.49 -0.75 4.58 4.51 1iy6A1 CYS 38 HB2 0.17 0.09 0.16 -0.04 2.97 3.35 1iy6A1 CYS 38 HB3 0.18 0.06 0.10 -0.04 2.97 3.26 1iy6A1 CYS 39 H -0.02 0.14 -0.57 -0.55 8.50 7.50 1iy6A1 CYS 39 HA -0.00 0.06 0.60 -0.75 4.58 4.49 1iy6A1 CYS 39 HB2 0.00 0.24 0.03 -0.04 2.97 3.20 1iy6A1 CYS 39 HB3 -0.02 0.04 0.10 -0.04 2.97 3.05 1iy6A1 ALA 40 H -0.11 0.47 -0.13 -0.55 8.40 8.08 1iy6A1 ALA 40 HA -0.02 0.08 0.40 -0.75 4.34 4.04 1iy6A1 ALA 40 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 1iy6A1 VAL 41 H -0.15 0.24 -0.63 -0.55 8.24 7.16 1iy6A1 VAL 41 HA -0.10 0.00 0.45 -0.75 4.13 3.73 1iy6A1 VAL 41 HB -0.05 0.08 0.08 -0.04 2.12 2.19 1iy6A1 VAL 41 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 1iy6A1 VAL 41 HG23 -0.29 0.02 -0.06 -0.04 0.95 0.59 1iy6A1 VAL 42 H -0.03 0.30 -0.40 -0.55 8.24 7.56 1iy6A1 VAL 42 HA -0.00 0.03 0.45 -0.75 4.13 3.85 1iy6A1 VAL 42 HB -0.01 0.14 0.21 -0.04 2.12 2.42 1iy6A1 VAL 42 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1iy6A1 VAL 42 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 1iy6A1 GLU 43 H -0.02 0.27 -0.45 -0.55 8.60 7.84 1iy6A1 GLU 43 HA -0.01 0.17 0.75 -0.75 4.29 4.44 1iy6A1 GLU 43 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 1iy6A1 GLU 43 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1iy6A1 GLU 43 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.25 1iy6A1 GLU 43 HG3 -0.02 0.31 -0.06 -0.04 2.34 2.52 1iy6A1 SER 44 H -0.03 0.15 -0.33 -0.55 8.46 7.70 1iy6A1 SER 44 HA -0.02 0.18 0.65 -0.75 4.49 4.55 1iy6A1 SER 44 HB2 -0.05 0.03 0.19 -0.04 3.95 4.08 1iy6A1 SER 44 HB3 -0.03 -0.19 -0.06 -0.04 3.93 3.61 1iy6A1 ASN 45 H -0.01 0.22 -0.37 -0.55 8.53 7.82 1iy6A1 ASN 45 HA -0.00 0.05 0.26 -0.75 4.76 4.31 1iy6A1 ASN 45 HB2 -0.01 -0.00 -0.42 -0.04 2.88 2.41 1iy6A1 ASN 45 HB3 -0.00 0.11 0.31 -0.04 2.79 3.17 1iy6A1 ASN 45 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1iy6A1 ASN 45 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1iy6A1 GLY 46 H -0.01 0.31 -0.04 -0.55 8.43 8.14 1iy6A1 GLY 46 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 1iy6A1 GLY 46 HA3 0.01 0.12 0.52 -0.51 4.01 4.15 1iy6A1 THR 47 H -0.01 0.12 -0.60 -0.55 8.28 7.24 1iy6A1 THR 47 HA 0.00 0.18 0.71 -0.75 4.39 4.54 1iy6A1 THR 47 HB -0.00 -0.06 0.14 -0.04 4.32 4.36 1iy6A1 THR 47 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.05 1iy6A1 LEU 48 H -0.03 0.04 -0.37 -0.55 8.37 7.46 1iy6A1 LEU 48 HA -0.03 0.22 0.82 -0.75 4.35 4.61 1iy6A1 LEU 48 HB2 -0.07 0.01 -0.15 -0.04 1.64 1.40 1iy6A1 LEU 48 HB3 -0.20 -0.05 -0.14 -0.04 1.64 1.22 1iy6A1 LEU 48 HG -0.09 -0.04 -0.01 -0.04 1.64 1.46 1iy6A1 LEU 48 HD13 -0.02 0.04 -0.07 -0.04 0.93 0.84 1iy6A1 LEU 48 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.74 1iy6A1 THR 49 H -0.00 0.09 0.05 -0.55 8.28 7.87 1iy6A1 THR 49 HA 0.28 0.17 0.63 -0.75 4.39 4.72 1iy6A1 THR 49 HB 0.20 0.01 0.18 -0.04 4.32 4.67 1iy6A1 THR 49 HG23 0.07 0.09 -0.46 -0.04 1.22 0.88 1iy6A1 LEU 50 H 0.33 0.27 0.19 -0.55 8.37 8.61 1iy6A1 LEU 50 HA 0.53 0.06 0.84 -0.75 4.35 5.02 1iy6A1 LEU 50 HB2 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1iy6A1 LEU 50 HB3 0.11 0.13 0.01 -0.04 1.64 1.85 1iy6A1 LEU 50 HG 0.17 -0.06 -0.04 -0.04 1.64 1.67 1iy6A1 LEU 50 HD13 0.20 0.00 -0.17 -0.04 0.93 0.92 1iy6A1 LEU 50 HD23 0.16 0.02 -0.09 -0.04 0.89 0.94 1iy6A1 SER 51 H 0.16 0.05 0.19 -0.55 8.46 8.32 1iy6A1 SER 51 HA 0.14 0.18 0.85 -0.75 4.49 4.90 1iy6A1 SER 51 HB2 0.13 -0.02 -0.05 -0.04 3.95 3.98 1iy6A1 SER 51 HB3 0.15 -0.01 -0.05 -0.04 3.93 3.98 1iy6A1 HIS 52 H 0.01 0.16 0.13 -0.55 8.41 8.17 1iy6A1 HIS 52 HA 0.13 -0.00 0.41 -0.75 4.63 4.42 1iy6A1 HIS 52 HB2 0.07 0.02 0.07 -0.04 3.26 3.38 1iy6A1 HIS 52 HB3 0.07 0.29 -0.13 -0.04 3.20 3.38 1iy6A1 HIS 52 HD2 0.05 -0.02 -0.19 -0.04 6.97 6.76 1iy6A1 HIS 52 HE1 0.04 0.14 -0.28 -0.04 7.75 7.60 1iy6A1 PHE 53 H 0.40 0.13 0.09 -0.55 8.34 8.40 1iy6A1 PHE 53 HA -0.05 -0.20 0.44 -0.75 4.62 4.06 1iy6A1 PHE 53 HB2 0.02 0.01 0.15 -0.04 3.15 3.29 1iy6A1 PHE 53 HB3 0.02 0.08 -0.02 -0.04 3.06 3.10 1iy6A1 PHE 53 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.19 1iy6A1 PHE 53 HE2 -0.07 0.00 -0.07 -0.04 7.38 7.20 1iy6A1 PHE 53 HZ -0.08 -0.04 -0.06 -0.04 7.32 7.09 1iy6A1 GLY 54 H -0.18 0.04 0.42 -0.55 8.43 8.17 1iy6A1 GLY 54 HA2 0.03 -0.06 0.42 -0.51 4.01 3.89 1iy6A1 GLY 54 HA3 0.12 0.21 0.84 -0.51 4.01 4.67 1iy6A1 LYS 55 H 0.03 0.07 0.12 -0.55 8.42 8.09 1iy6A1 LYS 55 HA -0.02 -0.10 0.26 -0.75 4.32 3.70 1iy6A1 LYS 55 HB2 0.03 -0.04 0.13 -0.04 1.87 1.95 1iy6A1 LYS 55 HB3 0.05 0.03 0.07 -0.04 1.79 1.90 1iy6A1 LYS 55 HG2 0.03 0.04 -0.08 -0.04 1.46 1.41 1iy6A1 LYS 55 HG3 0.01 0.03 -0.08 -0.04 1.46 1.39 1iy6A1 LYS 55 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1iy6A1 LYS 55 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1iy6A1 LYS 55 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1iy6A1 LYS 55 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1iy6A1 CYS 56 H -0.03 -0.03 -0.02 -0.55 8.50 7.87 1iy6A1 CYS 56 HA 0.35 0.15 0.12 -0.75 4.58 4.44 1iy6A1 CYS 56 HB2 0.02 -0.03 -0.05 -0.04 2.97 2.86 1iy6A1 CYS 56 HB3 0.08 0.05 -0.05 -0.04 2.97 3.01