============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 -3.861 0.144 6.739 -99.200 -91.000 TYR 6 0.840 1.582 -3.826 7.135 -99.200 -91.000 TYR 23 0.840 -3.078 18.966 -1.298 -99.200 -91.000 PHE 32 1.000 0.800 0.976 1.666 -99.200 -91.000 PHE 45 1.000 9.210 -1.705 -1.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xj1A25 THR 6 H -0.01 0.01 0.06 -0.55 8.28 7.79 1xj1A25 THR 6 HA -0.01 -0.10 0.18 -0.75 4.39 3.71 1xj1A25 THR 6 HB -0.01 -0.04 0.03 -0.04 4.32 4.27 1xj1A25 THR 6 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 1xj1A25 CYS 7 H -0.02 0.07 0.07 -0.55 8.50 8.07 1xj1A25 CYS 7 HA -0.02 0.14 0.71 -0.75 4.58 4.65 1xj1A25 CYS 7 HB2 -0.02 -0.03 0.10 -0.04 2.97 2.98 1xj1A25 CYS 7 HB3 -0.03 0.12 -0.01 -0.04 2.97 3.01 1xj1A25 ILE 8 H -0.05 0.09 0.28 -0.55 8.25 8.02 1xj1A25 ILE 8 HA -0.07 0.08 0.46 -0.75 4.18 3.89 1xj1A25 ILE 8 HB -0.07 0.28 0.12 -0.04 1.89 2.18 1xj1A25 ILE 8 HG12 -0.09 -0.16 -0.11 -0.04 1.49 1.09 1xj1A25 ILE 8 HG13 -0.07 -0.02 -0.03 -0.04 1.21 1.06 1xj1A25 ILE 8 HG23 -0.25 -0.04 -0.35 -0.04 0.93 0.26 1xj1A25 ILE 8 HD13 -0.04 0.05 -0.23 -0.04 0.88 0.62 1xj1A25 GLY 9 H -0.12 0.04 0.04 -0.55 8.43 7.85 1xj1A25 GLY 9 HA2 -0.12 0.22 0.83 -0.51 4.01 4.43 1xj1A25 GLY 9 HA3 0.04 0.01 0.29 -0.51 4.01 3.84 1xj1A25 HIS 10 H -0.11 0.13 0.02 -0.55 8.41 7.91 1xj1A25 HIS 10 HA -0.25 0.06 0.43 -0.75 4.63 4.12 1xj1A25 HIS 10 HB2 0.47 -0.02 0.04 -0.04 3.26 3.71 1xj1A25 HIS 10 HB3 0.12 0.21 -0.08 -0.04 3.20 3.41 1xj1A25 HIS 10 HD2 0.04 -0.00 -0.06 -0.04 6.97 6.90 1xj1A25 HIS 10 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 1xj1A25 TYR 11 H 0.23 0.30 0.30 -0.55 8.29 8.57 1xj1A25 TYR 11 HA 0.05 0.06 0.29 -0.75 4.56 4.21 1xj1A25 TYR 11 HB2 -0.08 0.17 -0.09 -0.04 3.06 3.02 1xj1A25 TYR 11 HB3 -0.02 -0.03 0.18 -0.04 2.98 3.07 1xj1A25 TYR 11 HD2 0.16 -0.06 -0.08 -0.04 7.15 7.13 1xj1A25 TYR 11 HE2 0.11 0.00 0.02 -0.04 6.85 6.95 1xj1A25 GLN 12 H -0.02 0.24 0.13 -0.55 8.47 8.27 1xj1A25 GLN 12 HA -0.03 0.27 0.91 -0.75 4.36 4.75 1xj1A25 GLN 12 HB2 -0.08 -0.14 -0.11 -0.04 2.15 1.77 1xj1A25 GLN 12 HB3 -0.05 0.12 -0.12 -0.04 2.02 1.92 1xj1A25 GLN 12 HG2 -0.05 0.10 -0.00 -0.04 2.40 2.41 1xj1A25 GLN 12 HG3 -0.04 -0.08 0.15 -0.04 2.39 2.38 1xj1A25 GLN 12 HE21 -0.06 0.02 0.06 -0.04 6.97 6.95 1xj1A25 GLN 12 HE22 -0.08 -0.00 0.01 -0.04 7.69 7.57 1xj1A25 LYS 13 H -0.02 0.16 0.13 -0.55 8.42 8.13 1xj1A25 LYS 13 HA -0.02 0.28 0.79 -0.75 4.32 4.62 1xj1A25 LYS 13 HB2 -0.02 -0.03 0.17 -0.04 1.87 1.95 1xj1A25 LYS 13 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 1xj1A25 LYS 13 HG2 -0.01 0.17 0.10 -0.04 1.46 1.68 1xj1A25 LYS 13 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1xj1A25 LYS 13 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1xj1A25 LYS 13 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 1xj1A25 LYS 13 HE2 -0.00 0.09 -0.01 -0.04 2.99 3.03 1xj1A25 LYS 13 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1xj1A25 CYS 14 H -0.02 0.23 0.03 -0.55 8.50 8.19 1xj1A25 CYS 14 HA -0.02 0.48 0.96 -0.75 4.58 5.24 1xj1A25 CYS 14 HB2 -0.03 0.02 -0.22 -0.04 2.97 2.69 1xj1A25 CYS 14 HB3 -0.03 -0.15 -0.08 -0.04 2.97 2.67 1xj1A25 VAL 15 H -0.03 0.03 -0.05 -0.55 8.24 7.65 1xj1A25 VAL 15 HA -0.02 0.08 0.32 -0.75 4.13 3.75 1xj1A25 VAL 15 HB -0.02 0.08 -0.02 -0.04 2.12 2.12 1xj1A25 VAL 15 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 1xj1A25 VAL 15 HG23 -0.03 -0.05 -0.17 -0.04 0.95 0.66 1xj1A25 ASN 16 H -0.02 -0.05 -0.27 -0.55 8.53 7.64 1xj1A25 ASN 16 HA -0.01 0.17 0.72 -0.75 4.76 4.88 1xj1A25 ASN 16 HB2 -0.01 0.27 0.18 -0.04 2.88 3.28 1xj1A25 ASN 16 HB3 -0.01 -0.08 0.03 -0.04 2.79 2.69 1xj1A25 ASN 16 HD21 -0.01 -0.02 -0.21 -0.04 7.03 6.75 1xj1A25 ASN 16 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 1xj1A25 ALA 17 H -0.01 -0.04 -0.40 -0.55 8.40 7.39 1xj1A25 ALA 17 HA -0.01 0.14 0.81 -0.75 4.34 4.52 1xj1A25 ALA 17 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.26 1xj1A25 ASP 18 H -0.01 0.08 0.08 -0.55 8.40 8.00 1xj1A25 ASP 18 HA -0.01 0.07 0.47 -0.75 4.63 4.40 1xj1A25 ASP 18 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 1xj1A25 ASP 18 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.62 1xj1A25 LYS 19 H -0.02 0.09 0.06 -0.55 8.42 8.00 1xj1A25 LYS 19 HA -0.02 0.08 0.42 -0.75 4.32 4.05 1xj1A25 LYS 19 HB2 -0.02 0.17 -0.36 -0.04 1.87 1.62 1xj1A25 LYS 19 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 1xj1A25 LYS 19 HG2 -0.03 0.05 -0.24 -0.04 1.46 1.20 1xj1A25 LYS 19 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.39 1xj1A25 LYS 19 HD2 -0.03 0.04 -0.06 -0.04 1.69 1.61 1xj1A25 LYS 19 HD3 -0.04 -0.15 -0.10 -0.04 1.68 1.35 1xj1A25 LYS 19 HE2 -0.03 -0.00 -0.12 -0.04 2.99 2.80 1xj1A25 LYS 19 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.89 1xj1A25 PRO 20 HA -0.01 -0.05 0.38 -0.51 4.44 4.25 1xj1A25 PRO 20 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 1xj1A25 PRO 20 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 1xj1A25 PRO 20 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1xj1A25 PRO 20 HG3 -0.01 -0.03 0.07 -0.04 2.03 2.02 1xj1A25 PRO 20 HD2 -0.01 0.36 0.23 -0.04 3.68 4.22 1xj1A25 PRO 20 HD3 -0.01 0.02 0.10 -0.04 3.65 3.72 1xj1A25 CYS 21 H 0.00 0.11 0.12 -0.55 8.50 8.19 1xj1A25 CYS 21 HA -0.03 0.07 0.89 -0.75 4.58 4.76 1xj1A25 CYS 21 HB2 0.03 -0.01 0.15 -0.04 2.97 3.11 1xj1A25 CYS 21 HB3 0.09 0.06 -0.12 -0.04 2.97 2.96 1xj1A25 CYS 22 H -0.02 0.01 0.09 -0.55 8.50 8.04 1xj1A25 CYS 22 HA 0.04 0.09 0.56 -0.75 4.58 4.51 1xj1A25 CYS 22 HB2 -0.00 0.07 0.00 -0.04 2.97 3.00 1xj1A25 CYS 22 HB3 0.02 0.01 0.10 -0.04 2.97 3.06 1xj1A25 SER 23 H 0.06 0.08 0.16 -0.55 8.46 8.21 1xj1A25 SER 23 HA 0.20 0.28 0.90 -0.75 4.49 5.12 1xj1A25 SER 23 HB2 0.09 0.07 -0.05 -0.04 3.95 4.01 1xj1A25 SER 23 HB3 0.10 -0.06 0.02 -0.04 3.93 3.96 1xj1A25 LYS 24 H 0.20 0.46 0.28 -0.55 8.42 8.81 1xj1A25 LYS 24 HA 0.06 0.18 0.86 -0.75 4.32 4.66 1xj1A25 LYS 24 HB2 0.17 0.05 0.10 -0.04 1.87 2.14 1xj1A25 LYS 24 HB3 0.07 -0.11 0.12 -0.04 1.79 1.83 1xj1A25 LYS 24 HG2 0.02 0.01 -0.17 -0.04 1.46 1.27 1xj1A25 LYS 24 HG3 -0.00 0.15 -0.05 -0.04 1.46 1.52 1xj1A25 LYS 24 HD2 0.02 -0.04 0.00 -0.04 1.69 1.62 1xj1A25 LYS 24 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1xj1A25 LYS 24 HE2 -0.08 0.17 0.10 -0.04 2.99 3.14 1xj1A25 LYS 24 HE3 -0.02 -0.08 -0.00 -0.04 2.99 2.84 1xj1A25 THR 25 H 0.05 0.20 0.12 -0.55 8.28 8.10 1xj1A25 THR 25 HA 0.06 0.10 0.80 -0.75 4.39 4.60 1xj1A25 THR 25 HB 0.06 0.01 -0.14 -0.04 4.32 4.21 1xj1A25 THR 25 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.18 1xj1A25 VAL 26 H 0.05 0.28 0.19 -0.55 8.24 8.22 1xj1A25 VAL 26 HA 0.04 -0.02 0.67 -0.75 4.13 4.06 1xj1A25 VAL 26 HB 0.03 0.07 0.17 -0.04 2.12 2.35 1xj1A25 VAL 26 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.91 1xj1A25 VAL 26 HG23 0.04 -0.00 0.00 -0.04 0.95 0.95 1xj1A25 ARG 27 H 0.04 0.04 0.20 -0.55 8.46 8.19 1xj1A25 ARG 27 HA 0.06 -0.05 0.40 -0.75 4.34 4.00 1xj1A25 ARG 27 HB2 0.03 0.05 -0.45 -0.04 1.90 1.49 1xj1A25 ARG 27 HB3 0.04 0.10 0.04 -0.04 1.80 1.94 1xj1A25 ARG 27 HG2 0.04 -0.04 0.12 -0.04 1.67 1.75 1xj1A25 ARG 27 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.61 1xj1A25 ARG 27 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1xj1A25 ARG 27 HD3 0.02 0.08 0.04 -0.04 3.22 3.32 1xj1A25 TYR 28 H 0.13 0.09 0.18 -0.55 8.29 8.15 1xj1A25 TYR 28 HA 0.01 0.26 0.87 -0.75 4.56 4.94 1xj1A25 TYR 28 HB2 0.01 -0.00 -0.07 -0.04 3.06 2.95 1xj1A25 TYR 28 HB3 0.00 -0.03 0.02 -0.04 2.98 2.94 1xj1A25 TYR 28 HD2 0.01 0.05 0.01 -0.04 7.15 7.18 1xj1A25 TYR 28 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1xj1A25 GLY 29 H -0.88 0.21 0.09 -0.55 8.43 7.30 1xj1A25 GLY 29 HA2 -0.38 -0.02 0.30 -0.51 4.01 3.41 1xj1A25 GLY 29 HA3 -0.17 0.12 0.82 -0.51 4.01 4.28 1xj1A25 ASP 30 H -0.10 0.15 0.11 -0.55 8.40 8.01 1xj1A25 ASP 30 HA -0.10 0.19 0.88 -0.75 4.63 4.84 1xj1A25 ASP 30 HB2 -0.06 0.01 0.07 -0.04 2.71 2.69 1xj1A25 ASP 30 HB3 -0.05 -0.06 0.10 -0.04 2.70 2.66 1xj1A25 SER 31 H -0.04 0.06 0.08 -0.55 8.46 8.01 1xj1A25 SER 31 HA -0.02 -0.06 0.40 -0.75 4.49 4.06 1xj1A25 SER 31 HB2 -0.01 0.14 0.08 -0.04 3.95 4.11 1xj1A25 SER 31 HB3 -0.01 0.00 0.00 -0.04 3.93 3.88 1xj1A25 LYS 32 H -0.01 0.07 0.08 -0.55 8.42 8.02 1xj1A25 LYS 32 HA 0.01 0.08 0.44 -0.75 4.32 4.11 1xj1A25 LYS 32 HB2 0.00 -0.03 0.21 -0.04 1.87 2.01 1xj1A25 LYS 32 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1xj1A25 LYS 32 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1xj1A25 LYS 32 HG3 0.02 0.05 -0.01 -0.04 1.46 1.48 1xj1A25 LYS 32 HD2 0.00 0.03 -0.12 -0.04 1.69 1.57 1xj1A25 LYS 32 HD3 -0.00 -0.07 0.05 -0.04 1.68 1.62 1xj1A25 LYS 32 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1xj1A25 LYS 32 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1xj1A25 ASN 33 H 0.02 0.28 0.13 -0.55 8.53 8.42 1xj1A25 ASN 33 HA 0.01 0.20 0.93 -0.75 4.76 5.15 1xj1A25 ASN 33 HB2 0.01 -0.04 0.15 -0.04 2.88 2.97 1xj1A25 ASN 33 HB3 0.01 -0.03 -0.09 -0.04 2.79 2.63 1xj1A25 ASN 33 HD21 0.02 -0.16 0.12 -0.04 7.03 6.97 1xj1A25 ASN 33 HD22 0.03 0.30 0.12 -0.04 7.74 8.15 1xj1A25 VAL 34 H 0.02 0.12 -0.07 -0.55 8.24 7.76 1xj1A25 VAL 34 HA 0.05 0.14 0.96 -0.75 4.13 4.53 1xj1A25 VAL 34 HB 0.06 0.11 0.10 -0.04 2.12 2.34 1xj1A25 VAL 34 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 1xj1A25 VAL 34 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 1xj1A25 ARG 35 H 0.09 0.61 0.22 -0.55 8.46 8.82 1xj1A25 ARG 35 HA -0.01 0.24 1.01 -0.75 4.34 4.83 1xj1A25 ARG 35 HB2 0.07 -0.03 -0.10 -0.04 1.90 1.80 1xj1A25 ARG 35 HB3 0.22 -0.06 0.12 -0.04 1.80 2.05 1xj1A25 ARG 35 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 1xj1A25 ARG 35 HG3 -0.17 0.08 0.10 -0.04 1.67 1.63 1xj1A25 ARG 35 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 1xj1A25 ARG 35 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1xj1A25 LYS 36 H -0.03 0.43 0.20 -0.55 8.42 8.47 1xj1A25 LYS 36 HA 0.14 0.10 0.56 -0.75 4.32 4.36 1xj1A25 LYS 36 HB2 0.04 0.07 -0.06 -0.04 1.87 1.88 1xj1A25 LYS 36 HB3 0.11 -0.19 -0.34 -0.04 1.79 1.34 1xj1A25 LYS 36 HG2 0.12 -0.01 0.06 -0.04 1.46 1.58 1xj1A25 LYS 36 HG3 0.08 0.02 -0.03 -0.04 1.46 1.48 1xj1A25 LYS 36 HD2 0.24 -0.11 -0.17 -0.04 1.69 1.62 1xj1A25 LYS 36 HD3 0.13 0.07 -0.09 -0.04 1.68 1.75 1xj1A25 LYS 36 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 1xj1A25 LYS 36 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.95 1xj1A25 PHE 37 H 0.18 0.22 0.04 -0.55 8.34 8.23 1xj1A25 PHE 37 HA 0.04 0.18 0.58 -0.75 4.62 4.66 1xj1A25 PHE 37 HB2 0.02 0.15 -0.20 -0.04 3.15 3.07 1xj1A25 PHE 37 HB3 -0.01 -0.08 -0.28 -0.04 3.06 2.65 1xj1A25 PHE 37 HD2 0.02 -0.02 -0.54 -0.04 7.28 6.70 1xj1A25 PHE 37 HE2 0.12 -0.13 0.03 -0.04 7.38 7.36 1xj1A25 PHE 37 HZ 0.15 -0.07 0.07 -0.04 7.32 7.43 1xj1A25 ILE 38 H -0.08 0.61 0.16 -0.55 8.25 8.39 1xj1A25 ILE 38 HA -0.07 0.21 0.94 -0.75 4.18 4.50 1xj1A25 ILE 38 HB -0.28 0.01 0.06 -0.04 1.89 1.64 1xj1A25 ILE 38 HG12 -0.43 -0.02 -0.47 -0.04 1.49 0.53 1xj1A25 ILE 38 HG13 -1.19 -0.02 -0.10 -0.04 1.21 -0.14 1xj1A25 ILE 38 HG23 -0.30 0.03 -0.25 -0.04 0.93 0.37 1xj1A25 ILE 38 HD13 -0.68 -0.04 -0.00 -0.04 0.88 0.12 1xj1A25 CYS 39 H -0.09 0.17 0.12 -0.55 8.50 8.16 1xj1A25 CYS 39 HA -0.07 0.13 0.73 -0.75 4.58 4.62 1xj1A25 CYS 39 HB2 -0.05 0.01 0.12 -0.04 2.97 3.01 1xj1A25 CYS 39 HB3 -0.04 -0.05 -0.07 -0.04 2.97 2.76 1xj1A25 ASP 40 H -0.10 0.58 0.40 -0.55 8.40 8.73 1xj1A25 ASP 40 HA -0.08 0.20 0.87 -0.75 4.63 4.86 1xj1A25 ASP 40 HB2 -0.17 0.05 -0.05 -0.04 2.71 2.51 1xj1A25 ASP 40 HB3 -0.09 0.01 0.08 -0.04 2.70 2.67 1xj1A25 ARG 41 H -0.04 0.15 0.15 -0.55 8.46 8.17 1xj1A25 ARG 41 HA -0.02 0.02 0.45 -0.75 4.34 4.04 1xj1A25 ARG 41 HB2 -0.02 0.05 0.31 -0.04 1.90 2.19 1xj1A25 ARG 41 HB3 -0.01 -0.10 0.18 -0.04 1.80 1.84 1xj1A25 ARG 41 HG2 -0.02 0.00 0.02 -0.04 1.67 1.62 1xj1A25 ARG 41 HG3 -0.03 0.09 -0.14 -0.04 1.67 1.54 1xj1A25 ARG 41 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1xj1A25 ARG 41 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1xj1A25 ASP 42 H -0.02 0.11 0.09 -0.55 8.40 8.04 1xj1A25 ASP 42 HA -0.02 0.15 0.26 -0.75 4.63 4.27 1xj1A25 ASP 42 HB2 -0.01 -0.08 0.13 -0.04 2.71 2.70 1xj1A25 ASP 42 HB3 -0.01 0.07 -0.08 -0.04 2.70 2.64 1xj1A25 GLY 43 H -0.01 -0.09 -0.26 -0.55 8.43 7.53 1xj1A25 GLY 43 HA2 -0.00 0.13 0.37 -0.51 4.01 4.00 1xj1A25 GLY 43 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 1xj1A25 GLU 44 H -0.00 -0.09 -0.09 -0.55 8.60 7.86 1xj1A25 GLU 44 HA -0.00 0.15 0.55 -0.75 4.29 4.24 1xj1A25 GLU 44 HB2 0.00 -0.12 0.12 -0.04 2.09 2.04 1xj1A25 GLU 44 HB3 0.00 0.05 -0.12 -0.04 1.99 1.89 1xj1A25 GLU 44 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 1xj1A25 GLU 44 HG3 0.00 0.06 -0.03 -0.04 2.34 2.33 1xj1A25 GLY 45 H -0.01 0.01 0.12 -0.55 8.43 8.01 1xj1A25 GLY 45 HA2 -0.02 0.23 0.42 -0.51 4.01 4.13 1xj1A25 GLY 45 HA3 -0.02 0.08 0.75 -0.51 4.01 4.31 1xj1A25 VAL 46 H -0.03 0.49 0.33 -0.55 8.24 8.47 1xj1A25 VAL 46 HA -0.02 0.33 1.05 -0.75 4.13 4.73 1xj1A25 VAL 46 HB -0.03 -0.08 -0.09 -0.04 2.12 1.88 1xj1A25 VAL 46 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.63 1xj1A25 VAL 46 HG23 0.01 0.03 -0.38 -0.04 0.95 0.57 1xj1A25 CYS 47 H -0.04 0.88 0.31 -0.55 8.50 9.11 1xj1A25 CYS 47 HA -0.06 0.26 1.03 -0.75 4.58 5.07 1xj1A25 CYS 47 HB2 -0.03 0.03 -0.12 -0.04 2.97 2.81 1xj1A25 CYS 47 HB3 -0.01 -0.15 0.02 -0.04 2.97 2.79 1xj1A25 VAL 48 H -0.12 0.41 0.33 -0.55 8.24 8.31 1xj1A25 VAL 48 HA -0.30 0.04 0.99 -0.75 4.13 4.11 1xj1A25 VAL 48 HB -0.42 0.09 0.13 -0.04 2.12 1.89 1xj1A25 VAL 48 HG13 -1.01 -0.01 -0.09 -0.04 0.97 -0.18 1xj1A25 VAL 48 HG23 -0.17 -0.01 0.06 -0.04 0.95 0.79 1xj1A25 PRO 49 HA -1.97 0.35 0.54 -0.51 4.44 2.85 1xj1A25 PRO 49 HB2 -0.16 -0.05 -0.03 -0.04 2.28 2.01 1xj1A25 PRO 49 HB3 -0.52 0.10 0.13 -0.04 2.02 1.68 1xj1A25 PRO 49 HG2 0.22 0.02 0.08 -0.04 2.03 2.32 1xj1A25 PRO 49 HG3 0.20 0.09 0.12 -0.04 2.03 2.40 1xj1A25 PRO 49 HD2 -0.05 0.08 0.21 -0.04 3.68 3.88 1xj1A25 PRO 49 HD3 0.24 0.04 0.28 -0.04 3.65 4.17 1xj1A25 PHE 50 H -0.33 0.74 0.14 -0.55 8.34 8.33 1xj1A25 PHE 50 HA -0.13 0.08 0.51 -0.75 4.62 4.32 1xj1A25 PHE 50 HB2 -0.12 0.01 -0.46 -0.04 3.15 2.53 1xj1A25 PHE 50 HB3 -0.08 -0.02 -0.22 -0.04 3.06 2.70 1xj1A25 PHE 50 HD2 -0.06 0.17 0.08 -0.04 7.28 7.43 1xj1A25 PHE 50 HE2 -0.03 0.01 0.01 -0.04 7.38 7.32 1xj1A25 PHE 50 HZ -0.02 0.00 0.00 -0.04 7.32 7.26 1xj1A25 ASP 51 H -0.67 0.13 0.09 -0.55 8.40 7.40 1xj1A25 ASP 51 HA -0.22 0.01 0.34 -0.75 4.63 4.00 1xj1A25 ASP 51 HB2 0.00 -0.09 -0.23 -0.04 2.71 2.36 1xj1A25 ASP 51 HB3 -0.03 0.11 0.30 -0.04 2.70 3.04 1xj1A25 GLY 52 H -0.23 0.00 -0.13 -0.55 8.43 7.53 1xj1A25 GLY 52 HA2 -0.07 0.23 0.30 -0.51 4.01 3.96 1xj1A25 GLY 52 HA3 -0.09 0.02 0.11 -0.51 4.01 3.54