============================================================================= 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 -3.933 0.169 6.745 -99.200 -91.000 TYR 6 0.840 1.309 -3.633 7.421 -99.200 -91.000 TYR 23 0.840 -0.180 20.138 -4.041 -99.200 -91.000 PHE 32 1.000 0.254 0.867 2.069 -99.200 -91.000 PHE 45 1.000 8.757 -2.159 -0.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xj1A13 THR 6 H -0.01 0.08 0.05 -0.55 8.28 7.85 1xj1A13 THR 6 HA -0.01 -0.04 0.18 -0.75 4.39 3.76 1xj1A13 THR 6 HB -0.01 -0.02 -0.09 -0.04 4.32 4.16 1xj1A13 THR 6 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 1xj1A13 CYS 7 H -0.01 0.06 0.05 -0.55 8.50 8.05 1xj1A13 CYS 7 HA -0.02 0.03 0.31 -0.75 4.58 4.15 1xj1A13 CYS 7 HB2 -0.01 -0.04 0.12 -0.04 2.97 2.99 1xj1A13 CYS 7 HB3 -0.03 0.11 -0.05 -0.04 2.97 2.96 1xj1A13 ILE 8 H -0.04 0.74 0.39 -0.55 8.25 8.79 1xj1A13 ILE 8 HA -0.06 0.08 0.51 -0.75 4.18 3.96 1xj1A13 ILE 8 HB -0.05 0.30 0.14 -0.04 1.89 2.23 1xj1A13 ILE 8 HG12 -0.06 -0.16 -0.09 -0.04 1.49 1.14 1xj1A13 ILE 8 HG13 -0.05 0.02 0.04 -0.04 1.21 1.17 1xj1A13 ILE 8 HG23 -0.12 -0.07 -0.35 -0.04 0.93 0.35 1xj1A13 ILE 8 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.75 1xj1A13 GLY 9 H -0.11 0.05 0.01 -0.55 8.43 7.83 1xj1A13 GLY 9 HA2 -0.17 0.20 0.69 -0.51 4.01 4.22 1xj1A13 GLY 9 HA3 -0.06 -0.02 0.33 -0.51 4.01 3.76 1xj1A13 HIS 10 H -0.19 0.19 0.05 -0.55 8.41 7.91 1xj1A13 HIS 10 HA -0.41 0.15 0.67 -0.75 4.63 4.28 1xj1A13 HIS 10 HB2 0.56 0.00 0.03 -0.04 3.26 3.82 1xj1A13 HIS 10 HB3 -0.14 0.09 -0.18 -0.04 3.20 2.93 1xj1A13 HIS 10 HD2 0.21 0.01 -0.05 -0.04 6.97 7.09 1xj1A13 HIS 10 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1xj1A13 TYR 11 H 0.08 0.44 0.33 -0.55 8.29 8.58 1xj1A13 TYR 11 HA 0.06 0.03 0.29 -0.75 4.56 4.19 1xj1A13 TYR 11 HB2 -0.05 0.21 -0.01 -0.04 3.06 3.16 1xj1A13 TYR 11 HB3 0.00 -0.04 0.20 -0.04 2.98 3.10 1xj1A13 TYR 11 HD2 0.20 -0.03 -0.12 -0.04 7.15 7.16 1xj1A13 TYR 11 HE2 0.13 -0.00 0.02 -0.04 6.85 6.96 1xj1A13 GLN 12 H -0.01 0.25 0.09 -0.55 8.47 8.25 1xj1A13 GLN 12 HA -0.02 0.28 0.89 -0.75 4.36 4.75 1xj1A13 GLN 12 HB2 -0.07 -0.09 -0.15 -0.04 2.15 1.80 1xj1A13 GLN 12 HB3 -0.04 0.12 -0.02 -0.04 2.02 2.03 1xj1A13 GLN 12 HG2 -0.07 0.16 0.00 -0.04 2.40 2.45 1xj1A13 GLN 12 HG3 -0.07 -0.07 -0.02 -0.04 2.39 2.19 1xj1A13 GLN 12 HE21 -0.04 0.04 0.04 -0.04 6.97 6.98 1xj1A13 GLN 12 HE22 -0.03 0.02 0.04 -0.04 7.69 7.68 1xj1A13 LYS 13 H -0.02 0.18 0.13 -0.55 8.42 8.16 1xj1A13 LYS 13 HA -0.01 0.18 0.71 -0.75 4.32 4.45 1xj1A13 LYS 13 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1xj1A13 LYS 13 HB3 -0.01 0.01 -0.08 -0.04 1.79 1.66 1xj1A13 LYS 13 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1xj1A13 LYS 13 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 1xj1A13 LYS 13 HD2 0.00 0.05 -0.10 -0.04 1.69 1.60 1xj1A13 LYS 13 HD3 0.00 -0.09 -0.10 -0.04 1.68 1.45 1xj1A13 LYS 13 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1xj1A13 LYS 13 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 1xj1A13 CYS 14 H -0.01 0.50 0.29 -0.55 8.50 8.73 1xj1A13 CYS 14 HA -0.02 0.21 0.80 -0.75 4.58 4.81 1xj1A13 CYS 14 HB2 -0.02 -0.03 -0.23 -0.04 2.97 2.65 1xj1A13 CYS 14 HB3 -0.02 0.04 -0.22 -0.04 2.97 2.73 1xj1A13 VAL 15 H -0.01 0.12 0.04 -0.55 8.24 7.84 1xj1A13 VAL 15 HA -0.01 0.17 0.67 -0.75 4.13 4.20 1xj1A13 VAL 15 HB -0.01 0.01 0.21 -0.04 2.12 2.29 1xj1A13 VAL 15 HG13 -0.01 0.02 0.11 -0.04 0.97 1.05 1xj1A13 VAL 15 HG23 -0.01 0.04 0.07 -0.04 0.95 1.01 1xj1A13 ASN 16 H -0.01 0.24 -0.62 -0.55 8.53 7.60 1xj1A13 ASN 16 HA -0.01 0.09 0.32 -0.75 4.76 4.41 1xj1A13 ASN 16 HB2 -0.01 -0.00 -0.54 -0.04 2.88 2.28 1xj1A13 ASN 16 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.76 1xj1A13 ASN 16 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.99 1xj1A13 ASN 16 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 1xj1A13 ALA 17 H -0.01 0.25 0.16 -0.55 8.40 8.25 1xj1A13 ALA 17 HA -0.01 0.14 0.41 -0.75 4.34 4.13 1xj1A13 ALA 17 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37 1xj1A13 ASP 18 H -0.01 0.20 0.09 -0.55 8.40 8.13 1xj1A13 ASP 18 HA -0.01 0.21 0.73 -0.75 4.63 4.80 1xj1A13 ASP 18 HB2 -0.01 -0.00 0.09 -0.04 2.71 2.75 1xj1A13 ASP 18 HB3 -0.01 0.04 0.16 -0.04 2.70 2.85 1xj1A13 LYS 19 H -0.02 0.10 -0.63 -0.55 8.42 7.31 1xj1A13 LYS 19 HA -0.02 -0.00 0.21 -0.75 4.32 3.75 1xj1A13 LYS 19 HB2 -0.03 -0.07 0.13 -0.04 1.87 1.87 1xj1A13 LYS 19 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.73 1xj1A13 LYS 19 HG2 -0.02 -0.06 -0.57 -0.04 1.46 0.77 1xj1A13 LYS 19 HG3 -0.02 0.15 0.10 -0.04 1.46 1.66 1xj1A13 LYS 19 HD2 -0.03 -0.06 0.05 -0.04 1.69 1.61 1xj1A13 LYS 19 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1xj1A13 LYS 19 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1xj1A13 LYS 19 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 1xj1A13 PRO 20 HA -0.01 0.15 0.51 -0.51 4.44 4.58 1xj1A13 PRO 20 HB2 -0.01 -0.06 -0.19 -0.04 2.28 1.97 1xj1A13 PRO 20 HB3 -0.01 0.04 -0.11 -0.04 2.02 1.90 1xj1A13 PRO 20 HG2 -0.02 0.18 0.13 -0.04 2.03 2.28 1xj1A13 PRO 20 HG3 -0.02 -0.03 -0.04 -0.04 2.03 1.90 1xj1A13 PRO 20 HD2 -0.02 0.10 0.00 -0.04 3.68 3.72 1xj1A13 PRO 20 HD3 -0.02 -0.19 -0.28 -0.04 3.65 3.13 1xj1A13 CYS 21 H 0.00 0.33 0.12 -0.55 8.50 8.40 1xj1A13 CYS 21 HA -0.03 0.07 0.92 -0.75 4.58 4.79 1xj1A13 CYS 21 HB2 0.04 0.07 0.05 -0.04 2.97 3.08 1xj1A13 CYS 21 HB3 0.10 0.09 -0.18 -0.04 2.97 2.95 1xj1A13 CYS 22 H -0.02 0.18 0.04 -0.55 8.50 8.15 1xj1A13 CYS 22 HA 0.03 0.06 0.46 -0.75 4.58 4.38 1xj1A13 CYS 22 HB2 -0.02 0.12 0.03 -0.04 2.97 3.07 1xj1A13 CYS 22 HB3 0.01 0.01 0.07 -0.04 2.97 3.02 1xj1A13 SER 23 H 0.05 0.12 0.14 -0.55 8.46 8.22 1xj1A13 SER 23 HA 0.20 0.25 0.95 -0.75 4.49 5.13 1xj1A13 SER 23 HB2 0.05 -0.04 0.07 -0.04 3.95 3.99 1xj1A13 SER 23 HB3 0.06 0.02 -0.19 -0.04 3.93 3.78 1xj1A13 LYS 24 H 0.22 0.67 0.21 -0.55 8.42 8.97 1xj1A13 LYS 24 HA 0.06 0.07 0.62 -0.75 4.32 4.31 1xj1A13 LYS 24 HB2 0.26 0.15 0.23 -0.04 1.87 2.48 1xj1A13 LYS 24 HB3 0.09 -0.08 0.17 -0.04 1.79 1.93 1xj1A13 LYS 24 HG2 0.05 0.02 -0.07 -0.04 1.46 1.42 1xj1A13 LYS 24 HG3 0.09 0.00 -0.02 -0.04 1.46 1.50 1xj1A13 LYS 24 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1xj1A13 LYS 24 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 1xj1A13 LYS 24 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1xj1A13 LYS 24 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1xj1A13 THR 25 H 0.02 0.33 0.17 -0.55 8.28 8.25 1xj1A13 THR 25 HA -0.01 0.14 1.06 -0.75 4.39 4.82 1xj1A13 THR 25 HB -0.01 -0.05 -0.10 -0.04 4.32 4.11 1xj1A13 THR 25 HG23 -0.02 0.03 0.07 -0.04 1.22 1.26 1xj1A13 VAL 26 H -0.03 0.24 0.20 -0.55 8.24 8.11 1xj1A13 VAL 26 HA -0.03 0.01 0.49 -0.75 4.13 3.84 1xj1A13 VAL 26 HB -0.03 0.06 0.11 -0.04 2.12 2.22 1xj1A13 VAL 26 HG13 -0.01 0.03 0.03 -0.04 0.97 0.97 1xj1A13 VAL 26 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1xj1A13 ARG 27 H -0.03 0.03 0.15 -0.55 8.46 8.05 1xj1A13 ARG 27 HA -0.19 0.09 0.38 -0.75 4.34 3.86 1xj1A13 ARG 27 HB2 -0.01 -0.02 0.16 -0.04 1.90 1.99 1xj1A13 ARG 27 HB3 0.03 0.11 0.00 -0.04 1.80 1.90 1xj1A13 ARG 27 HG2 0.16 -0.06 0.14 -0.04 1.67 1.87 1xj1A13 ARG 27 HG3 -0.01 0.03 0.11 -0.04 1.67 1.76 1xj1A13 ARG 27 HD2 0.03 0.00 0.05 -0.04 3.22 3.26 1xj1A13 ARG 27 HD3 0.05 0.01 0.05 -0.04 3.22 3.29 1xj1A13 TYR 28 H -0.03 0.06 0.13 -0.55 8.29 7.90 1xj1A13 TYR 28 HA 0.00 0.05 0.39 -0.75 4.56 4.26 1xj1A13 TYR 28 HB2 0.00 -0.03 0.12 -0.04 3.06 3.12 1xj1A13 TYR 28 HB3 0.00 0.06 0.04 -0.04 2.98 3.03 1xj1A13 TYR 28 HD2 0.00 0.00 0.06 -0.04 7.15 7.17 1xj1A13 TYR 28 HE2 0.00 0.00 0.01 -0.04 6.85 6.83 1xj1A13 GLY 29 H 0.08 0.17 0.05 -0.55 8.43 8.19 1xj1A13 GLY 29 HA2 0.06 0.11 0.51 -0.51 4.01 4.18 1xj1A13 GLY 29 HA3 0.03 -0.02 0.31 -0.51 4.01 3.83 1xj1A13 ASP 30 H 0.02 0.10 0.12 -0.55 8.40 8.09 1xj1A13 ASP 30 HA 0.02 0.12 0.54 -0.75 4.63 4.55 1xj1A13 ASP 30 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1xj1A13 ASP 30 HB3 0.01 -0.10 0.20 -0.04 2.70 2.77 1xj1A13 SER 31 H 0.01 0.05 0.10 -0.55 8.46 8.07 1xj1A13 SER 31 HA 0.01 0.19 0.81 -0.75 4.49 4.74 1xj1A13 SER 31 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.95 1xj1A13 SER 31 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1xj1A13 LYS 32 H 0.00 0.18 0.10 -0.55 8.42 8.15 1xj1A13 LYS 32 HA -0.01 0.20 0.86 -0.75 4.32 4.61 1xj1A13 LYS 32 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 1xj1A13 LYS 32 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1xj1A13 LYS 32 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.38 1xj1A13 LYS 32 HG3 0.02 0.02 -0.28 -0.04 1.46 1.18 1xj1A13 LYS 32 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 1xj1A13 LYS 32 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1xj1A13 LYS 32 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 1xj1A13 LYS 32 HE3 0.08 -0.00 -0.08 -0.04 2.99 2.95 1xj1A13 ASN 33 H -0.02 0.31 0.11 -0.55 8.53 8.39 1xj1A13 ASN 33 HA -0.02 0.14 0.81 -0.75 4.76 4.94 1xj1A13 ASN 33 HB2 -0.01 -0.03 -0.08 -0.04 2.88 2.72 1xj1A13 ASN 33 HB3 -0.02 0.02 -0.10 -0.04 2.79 2.66 1xj1A13 ASN 33 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.89 1xj1A13 ASN 33 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.63 1xj1A13 VAL 34 H -0.02 0.21 0.13 -0.55 8.24 8.00 1xj1A13 VAL 34 HA -0.01 0.24 1.06 -0.75 4.13 4.67 1xj1A13 VAL 34 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 1xj1A13 VAL 34 HG13 0.01 0.02 -0.28 -0.04 0.97 0.67 1xj1A13 VAL 34 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.67 1xj1A13 ARG 35 H 0.02 0.65 0.23 -0.55 8.46 8.80 1xj1A13 ARG 35 HA -0.06 0.14 0.95 -0.75 4.34 4.61 1xj1A13 ARG 35 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.90 1xj1A13 ARG 35 HB3 0.07 0.01 0.30 -0.04 1.80 2.13 1xj1A13 ARG 35 HG2 -0.27 0.07 -0.00 -0.04 1.67 1.43 1xj1A13 ARG 35 HG3 -0.23 0.00 0.12 -0.04 1.67 1.52 1xj1A13 ARG 35 HD2 0.01 -0.02 0.04 -0.04 3.22 3.22 1xj1A13 ARG 35 HD3 0.06 -0.01 0.04 -0.04 3.22 3.26 1xj1A13 LYS 36 H -0.07 0.41 0.28 -0.55 8.42 8.49 1xj1A13 LYS 36 HA 0.10 0.08 0.53 -0.75 4.32 4.27 1xj1A13 LYS 36 HB2 0.02 0.11 -0.07 -0.04 1.87 1.89 1xj1A13 LYS 36 HB3 0.07 -0.23 -0.49 -0.04 1.79 1.10 1xj1A13 LYS 36 HG2 0.09 -0.02 -0.12 -0.04 1.46 1.36 1xj1A13 LYS 36 HG3 0.08 0.05 -0.01 -0.04 1.46 1.54 1xj1A13 LYS 36 HD2 0.05 0.26 -0.12 -0.04 1.69 1.84 1xj1A13 LYS 36 HD3 0.06 -0.04 -0.11 -0.04 1.68 1.55 1xj1A13 LYS 36 HE2 0.04 -0.05 -0.10 -0.04 2.99 2.85 1xj1A13 LYS 36 HE3 0.02 0.04 -0.03 -0.04 2.99 2.99 1xj1A13 PHE 37 H 0.14 0.22 0.01 -0.55 8.34 8.16 1xj1A13 PHE 37 HA 0.04 0.12 0.55 -0.75 4.62 4.57 1xj1A13 PHE 37 HB2 0.01 0.27 -0.14 -0.04 3.15 3.26 1xj1A13 PHE 37 HB3 -0.01 -0.09 -0.24 -0.04 3.06 2.68 1xj1A13 PHE 37 HD2 -0.01 -0.08 -0.44 -0.04 7.28 6.72 1xj1A13 PHE 37 HE2 0.06 -0.12 0.04 -0.04 7.38 7.31 1xj1A13 PHE 37 HZ 0.12 -0.07 0.00 -0.04 7.32 7.33 1xj1A13 ILE 38 H -0.00 0.65 0.16 -0.55 8.25 8.51 1xj1A13 ILE 38 HA -0.06 0.24 0.88 -0.75 4.18 4.49 1xj1A13 ILE 38 HB -0.34 0.01 0.08 -0.04 1.89 1.60 1xj1A13 ILE 38 HG12 -2.28 -0.06 -0.08 -0.04 1.49 -0.97 1xj1A13 ILE 38 HG13 -0.51 0.10 -0.06 -0.04 1.21 0.69 1xj1A13 ILE 38 HG23 -0.16 0.03 -0.18 -0.04 0.93 0.58 1xj1A13 ILE 38 HD13 -0.48 0.01 -0.35 -0.04 0.88 0.01 1xj1A13 CYS 39 H -0.12 0.20 0.12 -0.55 8.50 8.15 1xj1A13 CYS 39 HA -0.06 0.11 0.67 -0.75 4.58 4.54 1xj1A13 CYS 39 HB2 -0.06 0.04 0.10 -0.04 2.97 3.01 1xj1A13 CYS 39 HB3 -0.05 -0.01 -0.16 -0.04 2.97 2.71 1xj1A13 ASP 40 H -0.07 0.55 0.19 -0.55 8.40 8.53 1xj1A13 ASP 40 HA -0.08 0.19 0.99 -0.75 4.63 4.97 1xj1A13 ASP 40 HB2 -0.08 0.10 0.04 -0.04 2.71 2.73 1xj1A13 ASP 40 HB3 -0.03 -0.10 0.18 -0.04 2.70 2.71 1xj1A13 ARG 41 H -0.04 0.29 0.06 -0.55 8.46 8.22 1xj1A13 ARG 41 HA -0.01 0.10 0.67 -0.75 4.34 4.34 1xj1A13 ARG 41 HB2 -0.02 -0.02 -0.08 -0.04 1.90 1.74 1xj1A13 ARG 41 HB3 -0.01 0.08 0.04 -0.04 1.80 1.86 1xj1A13 ARG 41 HG2 -0.01 0.21 -0.01 -0.04 1.67 1.83 1xj1A13 ARG 41 HG3 -0.02 -0.09 -0.03 -0.04 1.67 1.50 1xj1A13 ARG 41 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1xj1A13 ARG 41 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1xj1A13 ASP 42 H -0.01 0.02 -0.17 -0.55 8.40 7.69 1xj1A13 ASP 42 HA -0.00 0.19 0.51 -0.75 4.63 4.57 1xj1A13 ASP 42 HB2 -0.00 -0.07 0.09 -0.04 2.71 2.69 1xj1A13 ASP 42 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 1xj1A13 GLY 43 H 0.01 -0.14 -0.19 -0.55 8.43 7.56 1xj1A13 GLY 43 HA2 0.01 0.28 0.89 -0.51 4.01 4.69 1xj1A13 GLY 43 HA3 0.02 -0.01 0.24 -0.51 4.01 3.74 1xj1A13 GLU 44 H 0.01 -0.13 0.00 -0.55 8.60 7.94 1xj1A13 GLU 44 HA 0.01 0.29 0.84 -0.75 4.29 4.67 1xj1A13 GLU 44 HB2 0.02 -0.01 -0.13 -0.04 2.09 1.93 1xj1A13 GLU 44 HB3 0.02 -0.12 0.06 -0.04 1.99 1.90 1xj1A13 GLU 44 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 1xj1A13 GLU 44 HG3 0.02 0.01 -0.04 -0.04 2.34 2.28 1xj1A13 GLY 45 H 0.01 0.01 0.21 -0.55 8.43 8.11 1xj1A13 GLY 45 HA2 -0.01 0.11 0.37 -0.51 4.01 3.97 1xj1A13 GLY 45 HA3 -0.01 0.21 0.92 -0.51 4.01 4.62 1xj1A13 VAL 46 H -0.01 0.33 0.37 -0.55 8.24 8.38 1xj1A13 VAL 46 HA -0.01 0.14 1.09 -0.75 4.13 4.59 1xj1A13 VAL 46 HB 0.02 0.09 -0.09 -0.04 2.12 2.10 1xj1A13 VAL 46 HG13 0.02 -0.03 -0.42 -0.04 0.97 0.50 1xj1A13 VAL 46 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.88 1xj1A13 CYS 47 H -0.02 0.63 0.17 -0.55 8.50 8.73 1xj1A13 CYS 47 HA -0.03 0.26 0.80 -0.75 4.58 4.86 1xj1A13 CYS 47 HB2 -0.02 -0.03 -0.19 -0.04 2.97 2.70 1xj1A13 CYS 47 HB3 -0.03 -0.14 -0.03 -0.04 2.97 2.73 1xj1A13 VAL 48 H -0.05 0.50 0.40 -0.55 8.24 8.54 1xj1A13 VAL 48 HA -0.31 0.03 1.01 -0.75 4.13 4.10 1xj1A13 VAL 48 HB -0.52 0.07 0.15 -0.04 2.12 1.79 1xj1A13 VAL 48 HG13 -0.43 -0.00 -0.12 -0.04 0.97 0.38 1xj1A13 VAL 48 HG23 -0.06 0.04 0.03 -0.04 0.95 0.92 1xj1A13 PRO 49 HA -1.65 0.40 0.56 -0.51 4.44 3.23 1xj1A13 PRO 49 HB2 -0.20 -0.03 0.01 -0.04 2.28 2.02 1xj1A13 PRO 49 HB3 -0.53 0.08 0.15 -0.04 2.02 1.68 1xj1A13 PRO 49 HG2 0.16 0.02 0.10 -0.04 2.03 2.27 1xj1A13 PRO 49 HG3 -0.05 0.08 0.13 -0.04 2.03 2.15 1xj1A13 PRO 49 HD2 -0.33 0.09 0.22 -0.04 3.68 3.61 1xj1A13 PRO 49 HD3 -0.19 0.05 0.28 -0.04 3.65 3.75 1xj1A13 PHE 50 H -0.30 0.57 -0.02 -0.55 8.34 8.03 1xj1A13 PHE 50 HA -0.13 0.13 0.46 -0.75 4.62 4.33 1xj1A13 PHE 50 HB2 -0.12 0.05 -0.43 -0.04 3.15 2.61 1xj1A13 PHE 50 HB3 -0.08 -0.05 -0.18 -0.04 3.06 2.72 1xj1A13 PHE 50 HD2 -0.07 0.11 0.07 -0.04 7.28 7.35 1xj1A13 PHE 50 HE2 -0.03 0.05 0.02 -0.04 7.38 7.37 1xj1A13 PHE 50 HZ -0.02 0.03 0.01 -0.04 7.32 7.29 1xj1A13 ASP 51 H -0.19 -0.01 0.12 -0.55 8.40 7.76 1xj1A13 ASP 51 HA -0.04 0.21 0.91 -0.75 4.63 4.96 1xj1A13 ASP 51 HB2 -0.21 -0.01 -0.11 -0.04 2.71 2.33 1xj1A13 ASP 51 HB3 -0.14 0.00 0.02 -0.04 2.70 2.54 1xj1A13 GLY 52 H 0.01 0.01 0.09 -0.55 8.43 8.00 1xj1A13 GLY 52 HA2 0.08 0.29 0.66 -0.51 4.01 4.52 1xj1A13 GLY 52 HA3 0.06 0.08 0.16 -0.51 4.01 3.80