============================================================================= 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 -5.256 1.240 4.810 -99.200 -91.000 TYR 6 0.840 -1.313 -3.001 6.803 -99.200 -91.000 TYR 23 0.840 4.637 10.609 8.798 -99.200 -91.000 PHE 32 1.000 0.045 1.617 1.075 -99.200 -91.000 PHE 45 1.000 8.917 -1.781 0.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xj1A8 THR 6 H -0.02 0.04 0.05 -0.55 8.28 7.81 1xj1A8 THR 6 HA -0.01 -0.12 0.18 -0.75 4.39 3.68 1xj1A8 THR 6 HB -0.01 -0.05 0.01 -0.04 4.32 4.23 1xj1A8 THR 6 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1xj1A8 CYS 7 H -0.02 0.03 0.07 -0.55 8.50 8.03 1xj1A8 CYS 7 HA -0.02 0.04 0.44 -0.75 4.58 4.28 1xj1A8 CYS 7 HB2 -0.01 -0.02 -0.44 -0.04 2.97 2.46 1xj1A8 CYS 7 HB3 -0.02 0.11 0.10 -0.04 2.97 3.12 1xj1A8 ILE 8 H -0.05 0.42 0.26 -0.55 8.25 8.34 1xj1A8 ILE 8 HA -0.07 0.13 0.49 -0.75 4.18 3.98 1xj1A8 ILE 8 HB -0.06 0.15 0.04 -0.04 1.89 1.98 1xj1A8 ILE 8 HG12 -0.08 0.01 -0.12 -0.04 1.49 1.26 1xj1A8 ILE 8 HG13 -0.08 0.06 0.03 -0.04 1.21 1.18 1xj1A8 ILE 8 HG23 -0.14 -0.07 -0.31 -0.04 0.93 0.37 1xj1A8 ILE 8 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1xj1A8 GLY 9 H -0.16 0.05 0.12 -0.55 8.43 7.89 1xj1A8 GLY 9 HA2 -0.12 0.25 0.82 -0.51 4.01 4.45 1xj1A8 GLY 9 HA3 -0.03 0.04 0.27 -0.51 4.01 3.77 1xj1A8 HIS 10 H -0.30 0.05 0.07 -0.55 8.41 7.68 1xj1A8 HIS 10 HA -0.46 0.06 0.31 -0.75 4.63 3.79 1xj1A8 HIS 10 HB2 0.53 -0.03 0.05 -0.04 3.26 3.77 1xj1A8 HIS 10 HB3 -0.09 0.28 0.11 -0.04 3.20 3.46 1xj1A8 HIS 10 HD2 -0.12 0.00 -0.14 -0.04 6.97 6.67 1xj1A8 HIS 10 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 1xj1A8 TYR 11 H 0.36 0.36 0.27 -0.55 8.29 8.74 1xj1A8 TYR 11 HA 0.11 0.04 0.31 -0.75 4.56 4.26 1xj1A8 TYR 11 HB2 0.03 0.21 -0.05 -0.04 3.06 3.22 1xj1A8 TYR 11 HB3 0.04 -0.03 0.15 -0.04 2.98 3.10 1xj1A8 TYR 11 HD2 0.22 -0.07 -0.09 -0.04 7.15 7.18 1xj1A8 TYR 11 HE2 0.14 0.01 0.01 -0.04 6.85 6.96 1xj1A8 GLN 12 H 0.05 0.22 0.19 -0.55 8.47 8.38 1xj1A8 GLN 12 HA 0.00 0.24 0.74 -0.75 4.36 4.59 1xj1A8 GLN 12 HB2 -0.03 0.01 -0.11 -0.04 2.15 1.97 1xj1A8 GLN 12 HB3 -0.00 -0.04 -0.04 -0.04 2.02 1.90 1xj1A8 GLN 12 HG2 -0.01 -0.11 0.02 -0.04 2.40 2.25 1xj1A8 GLN 12 HG3 -0.02 0.04 -0.19 -0.04 2.39 2.18 1xj1A8 GLN 12 HE21 -0.01 -0.24 -0.05 -0.04 6.97 6.63 1xj1A8 GLN 12 HE22 -0.01 0.04 -0.28 -0.04 7.69 7.40 1xj1A8 LYS 13 H -0.00 0.18 0.11 -0.55 8.42 8.16 1xj1A8 LYS 13 HA 0.01 0.18 0.65 -0.75 4.32 4.40 1xj1A8 LYS 13 HB2 0.00 0.03 0.18 -0.04 1.87 2.04 1xj1A8 LYS 13 HB3 0.00 -0.10 0.06 -0.04 1.79 1.70 1xj1A8 LYS 13 HG2 0.01 0.04 0.02 -0.04 1.46 1.48 1xj1A8 LYS 13 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1xj1A8 LYS 13 HD2 0.03 0.05 -0.07 -0.04 1.69 1.66 1xj1A8 LYS 13 HD3 0.02 -0.08 -0.13 -0.04 1.68 1.45 1xj1A8 LYS 13 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1xj1A8 LYS 13 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1xj1A8 CYS 14 H -0.00 0.50 0.30 -0.55 8.50 8.74 1xj1A8 CYS 14 HA -0.01 0.20 0.65 -0.75 4.58 4.67 1xj1A8 CYS 14 HB2 -0.02 -0.11 -0.24 -0.04 2.97 2.56 1xj1A8 CYS 14 HB3 -0.02 0.02 -0.17 -0.04 2.97 2.77 1xj1A8 VAL 15 H -0.00 -0.07 -0.35 -0.55 8.24 7.26 1xj1A8 VAL 15 HA -0.01 0.25 0.94 -0.75 4.13 4.56 1xj1A8 VAL 15 HB 0.00 -0.10 0.10 -0.04 2.12 2.08 1xj1A8 VAL 15 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 1xj1A8 VAL 15 HG23 -0.00 0.03 0.01 -0.04 0.95 0.95 1xj1A8 ASN 16 H -0.00 0.00 0.01 -0.55 8.53 8.00 1xj1A8 ASN 16 HA -0.00 0.28 0.87 -0.75 4.76 5.15 1xj1A8 ASN 16 HB2 -0.00 0.02 0.21 -0.04 2.88 3.06 1xj1A8 ASN 16 HB3 -0.00 0.04 -0.00 -0.04 2.79 2.79 1xj1A8 ASN 16 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 1xj1A8 ASN 16 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 1xj1A8 ALA 17 H -0.01 0.18 -0.29 -0.55 8.40 7.74 1xj1A8 ALA 17 HA -0.01 0.17 0.59 -0.75 4.34 4.34 1xj1A8 ALA 17 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 1xj1A8 ASP 18 H -0.01 0.07 0.12 -0.55 8.40 8.03 1xj1A8 ASP 18 HA -0.01 0.16 0.48 -0.75 4.63 4.50 1xj1A8 ASP 18 HB2 -0.01 0.03 -0.37 -0.04 2.71 2.33 1xj1A8 ASP 18 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 1xj1A8 LYS 19 H -0.01 0.03 0.09 -0.55 8.42 7.97 1xj1A8 LYS 19 HA -0.01 0.12 0.47 -0.75 4.32 4.14 1xj1A8 LYS 19 HB2 -0.02 -0.05 0.03 -0.04 1.87 1.79 1xj1A8 LYS 19 HB3 -0.02 0.06 0.02 -0.04 1.79 1.81 1xj1A8 LYS 19 HG2 -0.02 0.05 0.04 -0.04 1.46 1.49 1xj1A8 LYS 19 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 1xj1A8 LYS 19 HD2 -0.01 -0.06 0.09 -0.04 1.69 1.67 1xj1A8 LYS 19 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1xj1A8 LYS 19 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 1xj1A8 LYS 19 HE3 -0.01 0.03 0.03 -0.04 2.99 2.99 1xj1A8 PRO 20 HA -0.01 0.11 0.43 -0.51 4.44 4.47 1xj1A8 PRO 20 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 1xj1A8 PRO 20 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 1xj1A8 PRO 20 HG2 -0.01 -0.17 0.21 -0.04 2.03 2.01 1xj1A8 PRO 20 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 1xj1A8 PRO 20 HD2 -0.01 0.01 0.24 -0.04 3.68 3.88 1xj1A8 PRO 20 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 1xj1A8 CYS 21 H -0.00 0.20 0.10 -0.55 8.50 8.25 1xj1A8 CYS 21 HA -0.04 0.00 0.70 -0.75 4.58 4.49 1xj1A8 CYS 21 HB2 0.01 -0.02 -0.01 -0.04 2.97 2.91 1xj1A8 CYS 21 HB3 0.05 0.11 0.08 -0.04 2.97 3.17 1xj1A8 CYS 22 H -0.05 0.09 0.09 -0.55 8.50 8.08 1xj1A8 CYS 22 HA 0.01 0.00 0.37 -0.75 4.58 4.20 1xj1A8 CYS 22 HB2 -0.04 0.15 0.09 -0.04 2.97 3.13 1xj1A8 CYS 22 HB3 -0.03 0.11 -0.01 -0.04 2.97 3.00 1xj1A8 SER 23 H 0.03 0.11 0.18 -0.55 8.46 8.24 1xj1A8 SER 23 HA 0.19 0.21 0.89 -0.75 4.49 5.03 1xj1A8 SER 23 HB2 0.07 -0.04 0.02 -0.04 3.95 3.96 1xj1A8 SER 23 HB3 0.11 0.04 0.07 -0.04 3.93 4.11 1xj1A8 LYS 24 H 0.19 0.56 0.20 -0.55 8.42 8.81 1xj1A8 LYS 24 HA 0.07 0.11 0.91 -0.75 4.32 4.66 1xj1A8 LYS 24 HB2 0.19 -0.04 0.11 -0.04 1.87 2.10 1xj1A8 LYS 24 HB3 0.10 0.05 0.02 -0.04 1.79 1.92 1xj1A8 LYS 24 HG2 0.06 0.04 -0.72 -0.04 1.46 0.80 1xj1A8 LYS 24 HG3 0.09 0.02 -0.10 -0.04 1.46 1.43 1xj1A8 LYS 24 HD2 0.05 0.01 0.07 -0.04 1.69 1.78 1xj1A8 LYS 24 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1xj1A8 LYS 24 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 1xj1A8 LYS 24 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 1xj1A8 THR 25 H 0.05 0.17 0.14 -0.55 8.28 8.09 1xj1A8 THR 25 HA 0.04 -0.05 0.87 -0.75 4.39 4.49 1xj1A8 THR 25 HB 0.03 -0.02 0.06 -0.04 4.32 4.34 1xj1A8 THR 25 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.12 1xj1A8 VAL 26 H 0.03 0.09 0.14 -0.55 8.24 7.95 1xj1A8 VAL 26 HA 0.03 0.10 0.48 -0.75 4.13 3.98 1xj1A8 VAL 26 HB 0.03 0.15 0.19 -0.04 2.12 2.45 1xj1A8 VAL 26 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 1xj1A8 VAL 26 HG23 0.02 -0.04 -0.16 -0.04 0.95 0.73 1xj1A8 ARG 27 H 0.05 0.24 0.16 -0.55 8.46 8.36 1xj1A8 ARG 27 HA 0.08 0.13 0.65 -0.75 4.34 4.44 1xj1A8 ARG 27 HB2 0.08 0.08 -0.36 -0.04 1.90 1.66 1xj1A8 ARG 27 HB3 0.16 0.01 -0.03 -0.04 1.80 1.89 1xj1A8 ARG 27 HG2 0.09 -0.10 0.19 -0.04 1.67 1.81 1xj1A8 ARG 27 HG3 0.09 0.15 -0.01 -0.04 1.67 1.86 1xj1A8 ARG 27 HD2 0.12 0.08 0.01 -0.04 3.22 3.39 1xj1A8 ARG 27 HD3 0.20 0.02 0.00 -0.04 3.22 3.39 1xj1A8 TYR 28 H 0.20 0.22 0.15 -0.55 8.29 8.30 1xj1A8 TYR 28 HA 0.00 0.07 0.33 -0.75 4.56 4.21 1xj1A8 TYR 28 HB2 -0.00 0.01 -0.47 -0.04 3.06 2.55 1xj1A8 TYR 28 HB3 -0.00 0.05 0.25 -0.04 2.98 3.24 1xj1A8 TYR 28 HD2 -0.00 -0.03 0.02 -0.04 7.15 7.10 1xj1A8 TYR 28 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 1xj1A8 GLY 29 H 0.05 -0.02 -0.21 -0.55 8.43 7.71 1xj1A8 GLY 29 HA2 0.01 0.03 0.24 -0.51 4.01 3.79 1xj1A8 GLY 29 HA3 0.02 0.22 0.73 -0.51 4.01 4.47 1xj1A8 ASP 30 H 0.05 -0.05 -0.13 -0.55 8.40 7.72 1xj1A8 ASP 30 HA 0.03 0.05 0.21 -0.75 4.63 4.16 1xj1A8 ASP 30 HB2 0.02 0.21 -0.20 -0.04 2.71 2.69 1xj1A8 ASP 30 HB3 0.02 0.00 0.20 -0.04 2.70 2.89 1xj1A8 SER 31 H 0.07 0.22 -0.45 -0.55 8.46 7.75 1xj1A8 SER 31 HA 0.03 0.14 0.40 -0.75 4.49 4.31 1xj1A8 SER 31 HB2 0.10 0.18 -0.00 -0.04 3.95 4.19 1xj1A8 SER 31 HB3 0.04 -0.14 -0.02 -0.04 3.93 3.77 1xj1A8 LYS 32 H 0.01 0.16 0.08 -0.55 8.42 8.11 1xj1A8 LYS 32 HA 0.01 0.19 0.69 -0.75 4.32 4.46 1xj1A8 LYS 32 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 1xj1A8 LYS 32 HB3 -0.00 -0.00 0.25 -0.04 1.79 1.99 1xj1A8 LYS 32 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 1xj1A8 LYS 32 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 1xj1A8 LYS 32 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1xj1A8 LYS 32 HD3 0.00 -0.02 0.05 -0.04 1.68 1.68 1xj1A8 LYS 32 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1xj1A8 LYS 32 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1xj1A8 ASN 33 H 0.00 0.29 -0.55 -0.55 8.53 7.73 1xj1A8 ASN 33 HA -0.03 0.21 0.91 -0.75 4.76 5.10 1xj1A8 ASN 33 HB2 -0.06 -0.04 -0.10 -0.04 2.88 2.64 1xj1A8 ASN 33 HB3 -0.09 0.04 -0.16 -0.04 2.79 2.53 1xj1A8 ASN 33 HD21 -0.06 -0.05 0.12 -0.04 7.03 7.00 1xj1A8 ASN 33 HD22 -0.07 0.01 0.02 -0.04 7.74 7.66 1xj1A8 VAL 34 H -0.02 0.24 0.14 -0.55 8.24 8.04 1xj1A8 VAL 34 HA 0.02 -0.03 1.03 -0.75 4.13 4.40 1xj1A8 VAL 34 HB 0.00 0.03 0.07 -0.04 2.12 2.18 1xj1A8 VAL 34 HG13 0.03 0.05 -0.16 -0.04 0.97 0.85 1xj1A8 VAL 34 HG23 0.01 0.01 -0.11 -0.04 0.95 0.81 1xj1A8 ARG 35 H 0.05 0.51 0.32 -0.55 8.46 8.79 1xj1A8 ARG 35 HA -0.03 0.12 0.88 -0.75 4.34 4.56 1xj1A8 ARG 35 HB2 0.04 -0.09 0.02 -0.04 1.90 1.82 1xj1A8 ARG 35 HB3 0.13 0.15 0.22 -0.04 1.80 2.26 1xj1A8 ARG 35 HG2 0.22 0.00 -0.06 -0.04 1.67 1.78 1xj1A8 ARG 35 HG3 -0.16 0.06 0.09 -0.04 1.67 1.62 1xj1A8 ARG 35 HD2 -0.05 -0.01 0.03 -0.04 3.22 3.14 1xj1A8 ARG 35 HD3 0.08 -0.05 -0.00 -0.04 3.22 3.21 1xj1A8 LYS 36 H -0.05 0.44 0.30 -0.55 8.42 8.56 1xj1A8 LYS 36 HA 0.15 0.17 0.83 -0.75 4.32 4.72 1xj1A8 LYS 36 HB2 0.05 0.07 -0.15 -0.04 1.87 1.79 1xj1A8 LYS 36 HB3 0.08 -0.21 -0.40 -0.04 1.79 1.22 1xj1A8 LYS 36 HG2 0.08 -0.02 -0.12 -0.04 1.46 1.36 1xj1A8 LYS 36 HG3 0.10 0.00 -0.06 -0.04 1.46 1.47 1xj1A8 LYS 36 HD2 0.13 0.04 0.07 -0.04 1.69 1.89 1xj1A8 LYS 36 HD3 0.07 0.01 -0.11 -0.04 1.68 1.62 1xj1A8 LYS 36 HE2 0.06 0.05 -0.02 -0.04 2.99 3.04 1xj1A8 LYS 36 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 1xj1A8 PHE 37 H 0.21 0.24 0.06 -0.55 8.34 8.30 1xj1A8 PHE 37 HA 0.08 0.17 0.71 -0.75 4.62 4.83 1xj1A8 PHE 37 HB2 0.05 0.21 -0.10 -0.04 3.15 3.26 1xj1A8 PHE 37 HB3 0.03 -0.08 -0.29 -0.04 3.06 2.69 1xj1A8 PHE 37 HD2 0.07 -0.06 -0.46 -0.04 7.28 6.78 1xj1A8 PHE 37 HE2 0.17 -0.07 0.00 -0.04 7.38 7.44 1xj1A8 PHE 37 HZ 0.14 -0.03 0.04 -0.04 7.32 7.42 1xj1A8 ILE 38 H 0.01 0.65 0.15 -0.55 8.25 8.50 1xj1A8 ILE 38 HA -0.04 0.21 0.90 -0.75 4.18 4.49 1xj1A8 ILE 38 HB -0.32 0.03 0.02 -0.04 1.89 1.59 1xj1A8 ILE 38 HG12 -2.14 -0.06 -0.08 -0.04 1.49 -0.82 1xj1A8 ILE 38 HG13 -0.47 0.12 -0.02 -0.04 1.21 0.80 1xj1A8 ILE 38 HG23 -0.12 0.02 -0.18 -0.04 0.93 0.61 1xj1A8 ILE 38 HD13 -0.55 -0.00 -0.35 -0.04 0.88 -0.06 1xj1A8 CYS 39 H -0.10 0.19 0.10 -0.55 8.50 8.14 1xj1A8 CYS 39 HA -0.05 0.04 0.48 -0.75 4.58 4.30 1xj1A8 CYS 39 HB2 -0.05 0.01 0.15 -0.04 2.97 3.04 1xj1A8 CYS 39 HB3 -0.05 0.05 -0.04 -0.04 2.97 2.89 1xj1A8 ASP 40 H -0.08 0.63 0.46 -0.55 8.40 8.86 1xj1A8 ASP 40 HA -0.11 0.13 0.71 -0.75 4.63 4.61 1xj1A8 ASP 40 HB2 -0.08 0.08 0.24 -0.04 2.71 2.90 1xj1A8 ASP 40 HB3 -0.05 -0.18 0.32 -0.04 2.70 2.75 1xj1A8 ARG 41 H -0.05 0.35 0.09 -0.55 8.46 8.30 1xj1A8 ARG 41 HA -0.02 0.03 0.93 -0.75 4.34 4.52 1xj1A8 ARG 41 HB2 -0.02 0.07 0.07 -0.04 1.90 1.98 1xj1A8 ARG 41 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.70 1xj1A8 ARG 41 HG2 -0.04 0.06 0.02 -0.04 1.67 1.67 1xj1A8 ARG 41 HG3 -0.03 -0.03 0.19 -0.04 1.67 1.75 1xj1A8 ARG 41 HD2 -0.02 0.01 0.06 -0.04 3.22 3.24 1xj1A8 ARG 41 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 1xj1A8 ASP 42 H -0.01 -0.12 -0.07 -0.55 8.40 7.65 1xj1A8 ASP 42 HA -0.01 0.24 0.67 -0.75 4.63 4.78 1xj1A8 ASP 42 HB2 -0.01 -0.04 -0.27 -0.04 2.71 2.35 1xj1A8 ASP 42 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.60 1xj1A8 GLY 43 H -0.00 -0.13 0.14 -0.55 8.43 7.89 1xj1A8 GLY 43 HA2 0.00 0.31 0.94 -0.51 4.01 4.76 1xj1A8 GLY 43 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 1xj1A8 GLU 44 H -0.00 -0.21 0.15 -0.55 8.60 7.99 1xj1A8 GLU 44 HA 0.01 0.30 0.95 -0.75 4.29 4.80 1xj1A8 GLU 44 HB2 -0.01 -0.12 0.21 -0.04 2.09 2.12 1xj1A8 GLU 44 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 1xj1A8 GLU 44 HG2 0.02 -0.03 -0.30 -0.04 2.34 1.98 1xj1A8 GLU 44 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 1xj1A8 GLY 45 H -0.02 0.10 0.33 -0.55 8.43 8.30 1xj1A8 GLY 45 HA2 -0.02 0.03 0.38 -0.51 4.01 3.89 1xj1A8 GLY 45 HA3 -0.01 0.23 0.89 -0.51 4.01 4.62 1xj1A8 VAL 46 H -0.03 0.24 0.33 -0.55 8.24 8.22 1xj1A8 VAL 46 HA -0.01 0.01 0.92 -0.75 4.13 4.29 1xj1A8 VAL 46 HB -0.00 -0.04 -0.06 -0.04 2.12 1.98 1xj1A8 VAL 46 HG13 0.03 0.03 -0.40 -0.04 0.97 0.59 1xj1A8 VAL 46 HG23 -0.07 -0.04 -0.13 -0.04 0.95 0.67 1xj1A8 CYS 47 H 0.00 0.63 0.28 -0.55 8.50 8.87 1xj1A8 CYS 47 HA -0.00 0.27 0.86 -0.75 4.58 4.95 1xj1A8 CYS 47 HB2 0.01 0.04 -0.08 -0.04 2.97 2.91 1xj1A8 CYS 47 HB3 0.05 -0.23 0.12 -0.04 2.97 2.87 1xj1A8 VAL 48 H -0.03 0.40 0.42 -0.55 8.24 8.48 1xj1A8 VAL 48 HA -0.00 0.08 0.99 -0.75 4.13 4.44 1xj1A8 VAL 48 HB -0.15 0.11 0.15 -0.04 2.12 2.19 1xj1A8 VAL 48 HG13 -0.64 -0.03 -0.08 -0.04 0.97 0.18 1xj1A8 VAL 48 HG23 -0.05 0.00 0.12 -0.04 0.95 0.98 1xj1A8 PRO 49 HA -1.51 0.30 0.59 -0.51 4.44 3.31 1xj1A8 PRO 49 HB2 -0.20 -0.02 0.04 -0.04 2.28 2.07 1xj1A8 PRO 49 HB3 -0.48 0.07 0.18 -0.04 2.02 1.74 1xj1A8 PRO 49 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 1xj1A8 PRO 49 HG3 -0.17 0.08 0.13 -0.04 2.03 2.03 1xj1A8 PRO 49 HD2 -0.04 0.09 0.24 -0.04 3.68 3.92 1xj1A8 PRO 49 HD3 0.30 0.07 0.29 -0.04 3.65 4.26 1xj1A8 PHE 50 H -0.25 0.79 0.33 -0.55 8.34 8.65 1xj1A8 PHE 50 HA -0.13 0.15 0.49 -0.75 4.62 4.38 1xj1A8 PHE 50 HB2 -0.11 0.05 -0.37 -0.04 3.15 2.69 1xj1A8 PHE 50 HB3 -0.07 -0.21 -0.08 -0.04 3.06 2.66 1xj1A8 PHE 50 HD2 -0.06 0.08 0.07 -0.04 7.28 7.33 1xj1A8 PHE 50 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.31 1xj1A8 PHE 50 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 1xj1A8 ASP 51 H -0.12 0.12 0.07 -0.55 8.40 7.92 1xj1A8 ASP 51 HA -0.03 0.19 0.72 -0.75 4.63 4.76 1xj1A8 ASP 51 HB2 -0.23 -0.03 -0.03 -0.04 2.71 2.37 1xj1A8 ASP 51 HB3 -0.10 0.04 0.22 -0.04 2.70 2.82 1xj1A8 GLY 52 H 0.24 0.04 -0.08 -0.55 8.43 8.08 1xj1A8 GLY 52 HA2 0.12 0.06 0.14 -0.51 4.01 3.82 1xj1A8 GLY 52 HA3 0.07 0.23 0.42 -0.51 4.01 4.21