============================================================================= 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 -5.759 -0.510 6.223 -99.200 -91.000 TYR 6 0.840 -0.229 -3.750 7.568 -99.200 -91.000 TYR 23 0.840 -1.605 21.258 6.253 -99.200 -91.000 PHE 32 1.000 -0.728 0.823 1.943 -99.200 -91.000 PHE 45 1.000 8.613 -1.610 0.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xj1A22 THR 6 H -0.02 0.02 0.03 -0.55 8.28 7.76 1xj1A22 THR 6 HA -0.01 -0.04 0.22 -0.75 4.39 3.81 1xj1A22 THR 6 HB -0.01 -0.00 -0.04 -0.04 4.32 4.23 1xj1A22 THR 6 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 1xj1A22 CYS 7 H -0.02 0.13 0.09 -0.55 8.50 8.15 1xj1A22 CYS 7 HA -0.03 0.26 0.95 -0.75 4.58 5.01 1xj1A22 CYS 7 HB2 -0.02 -0.06 0.05 -0.04 2.97 2.91 1xj1A22 CYS 7 HB3 -0.03 0.12 -0.01 -0.04 2.97 3.01 1xj1A22 ILE 8 H -0.05 0.17 0.26 -0.55 8.25 8.07 1xj1A22 ILE 8 HA -0.09 0.09 0.47 -0.75 4.18 3.89 1xj1A22 ILE 8 HB -0.06 0.23 0.05 -0.04 1.89 2.07 1xj1A22 ILE 8 HG12 -0.09 -0.11 -0.12 -0.04 1.49 1.14 1xj1A22 ILE 8 HG13 -0.08 0.01 -0.05 -0.04 1.21 1.04 1xj1A22 ILE 8 HG23 -0.18 -0.03 -0.32 -0.04 0.93 0.35 1xj1A22 ILE 8 HD13 -0.04 0.05 -0.24 -0.04 0.88 0.61 1xj1A22 GLY 9 H -0.21 0.05 -0.01 -0.55 8.43 7.72 1xj1A22 GLY 9 HA2 -0.24 0.23 0.83 -0.51 4.01 4.32 1xj1A22 GLY 9 HA3 -0.29 0.00 0.33 -0.51 4.01 3.54 1xj1A22 HIS 10 H -0.49 0.21 0.06 -0.55 8.41 7.64 1xj1A22 HIS 10 HA -0.40 0.11 0.64 -0.75 4.63 4.23 1xj1A22 HIS 10 HB2 0.48 0.01 0.02 -0.04 3.26 3.72 1xj1A22 HIS 10 HB3 0.02 0.09 -0.16 -0.04 3.20 3.12 1xj1A22 HIS 10 HD2 -0.01 0.02 -0.14 -0.04 6.97 6.79 1xj1A22 HIS 10 HE1 -0.00 0.01 0.01 -0.04 7.75 7.73 1xj1A22 TYR 11 H 0.25 0.32 0.31 -0.55 8.29 8.62 1xj1A22 TYR 11 HA 0.12 0.07 0.33 -0.75 4.56 4.32 1xj1A22 TYR 11 HB2 0.20 0.17 -0.08 -0.04 3.06 3.31 1xj1A22 TYR 11 HB3 0.09 -0.03 0.19 -0.04 2.98 3.19 1xj1A22 TYR 11 HD2 0.20 -0.06 -0.09 -0.04 7.15 7.16 1xj1A22 TYR 11 HE2 0.10 0.00 0.01 -0.04 6.85 6.92 1xj1A22 GLN 12 H 0.02 0.24 0.14 -0.55 8.47 8.33 1xj1A22 GLN 12 HA 0.01 0.26 0.88 -0.75 4.36 4.76 1xj1A22 GLN 12 HB2 -0.05 -0.04 -0.06 -0.04 2.15 1.97 1xj1A22 GLN 12 HB3 -0.04 0.11 -0.04 -0.04 2.02 2.00 1xj1A22 GLN 12 HG2 -0.11 0.01 -0.45 -0.04 2.40 1.81 1xj1A22 GLN 12 HG3 -0.13 -0.22 -0.07 -0.04 2.39 1.94 1xj1A22 GLN 12 HE21 -0.05 0.23 -0.09 -0.04 6.97 7.01 1xj1A22 GLN 12 HE22 -0.07 0.01 0.02 -0.04 7.69 7.61 1xj1A22 LYS 13 H -0.00 0.19 0.12 -0.55 8.42 8.18 1xj1A22 LYS 13 HA 0.01 0.22 0.76 -0.75 4.32 4.55 1xj1A22 LYS 13 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1xj1A22 LYS 13 HB3 -0.00 -0.13 -0.04 -0.04 1.79 1.58 1xj1A22 LYS 13 HG2 0.01 0.02 0.09 -0.04 1.46 1.54 1xj1A22 LYS 13 HG3 0.02 0.02 0.02 -0.04 1.46 1.47 1xj1A22 LYS 13 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1xj1A22 LYS 13 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1xj1A22 LYS 13 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1xj1A22 LYS 13 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1xj1A22 CYS 14 H -0.01 0.38 0.09 -0.55 8.50 8.42 1xj1A22 CYS 14 HA -0.02 0.23 0.55 -0.75 4.58 4.60 1xj1A22 CYS 14 HB2 -0.02 -0.07 -0.19 -0.04 2.97 2.65 1xj1A22 CYS 14 HB3 -0.02 0.01 -0.18 -0.04 2.97 2.74 1xj1A22 VAL 15 H -0.01 0.14 0.07 -0.55 8.24 7.89 1xj1A22 VAL 15 HA -0.01 0.11 0.45 -0.75 4.13 3.93 1xj1A22 VAL 15 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 1xj1A22 VAL 15 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 1xj1A22 VAL 15 HG23 -0.00 0.02 0.16 -0.04 0.95 1.08 1xj1A22 ASN 16 H -0.00 0.00 -0.40 -0.55 8.53 7.58 1xj1A22 ASN 16 HA -0.01 0.22 0.77 -0.75 4.76 4.98 1xj1A22 ASN 16 HB2 -0.00 -0.07 0.05 -0.04 2.88 2.82 1xj1A22 ASN 16 HB3 -0.00 0.01 0.19 -0.04 2.79 2.95 1xj1A22 ASN 16 HD21 -0.00 -0.16 -0.26 -0.04 7.03 6.58 1xj1A22 ASN 16 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.63 1xj1A22 ALA 17 H -0.01 0.40 -0.69 -0.55 8.40 7.55 1xj1A22 ALA 17 HA -0.01 -0.00 0.39 -0.75 4.34 3.96 1xj1A22 ALA 17 HB3 -0.02 -0.02 -0.14 -0.04 1.41 1.19 1xj1A22 ASP 18 H -0.01 0.16 0.00 -0.55 8.40 8.00 1xj1A22 ASP 18 HA -0.01 0.21 0.94 -0.75 4.63 5.01 1xj1A22 ASP 18 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 1xj1A22 ASP 18 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 1xj1A22 LYS 19 H -0.02 0.28 -0.07 -0.55 8.42 8.05 1xj1A22 LYS 19 HA -0.02 0.16 0.55 -0.75 4.32 4.27 1xj1A22 LYS 19 HB2 -0.02 0.07 -0.23 -0.04 1.87 1.64 1xj1A22 LYS 19 HB3 -0.02 0.09 -0.21 -0.04 1.79 1.61 1xj1A22 LYS 19 HG2 -0.03 -0.04 -0.16 -0.04 1.46 1.20 1xj1A22 LYS 19 HG3 -0.04 -0.03 -0.29 -0.04 1.46 1.06 1xj1A22 LYS 19 HD2 -0.03 0.05 -0.19 -0.04 1.69 1.47 1xj1A22 LYS 19 HD3 -0.02 -0.12 -0.32 -0.04 1.68 1.17 1xj1A22 LYS 19 HE2 -0.03 0.06 -0.14 -0.04 2.99 2.84 1xj1A22 LYS 19 HE3 -0.05 -0.07 -0.15 -0.04 2.99 2.69 1xj1A22 PRO 20 HA -0.01 -0.01 0.36 -0.51 4.44 4.27 1xj1A22 PRO 20 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 1xj1A22 PRO 20 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1xj1A22 PRO 20 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 1xj1A22 PRO 20 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 1xj1A22 PRO 20 HD2 -0.01 0.32 0.20 -0.04 3.68 4.15 1xj1A22 PRO 20 HD3 -0.01 0.10 0.14 -0.04 3.65 3.84 1xj1A22 CYS 21 H -0.00 0.12 0.10 -0.55 8.50 8.18 1xj1A22 CYS 21 HA -0.02 -0.01 0.64 -0.75 4.58 4.44 1xj1A22 CYS 21 HB2 0.02 -0.02 0.09 -0.04 2.97 3.02 1xj1A22 CYS 21 HB3 0.10 0.12 -0.27 -0.04 2.97 2.88 1xj1A22 CYS 22 H -0.03 -0.07 0.18 -0.55 8.50 8.04 1xj1A22 CYS 22 HA 0.03 0.05 0.31 -0.75 4.58 4.21 1xj1A22 CYS 22 HB2 -0.03 -0.08 0.17 -0.04 2.97 2.98 1xj1A22 CYS 22 HB3 -0.01 0.08 -0.04 -0.04 2.97 2.96 1xj1A22 SER 23 H 0.06 0.16 0.16 -0.55 8.46 8.29 1xj1A22 SER 23 HA 0.26 0.12 0.91 -0.75 4.49 5.03 1xj1A22 SER 23 HB2 0.10 0.12 -0.00 -0.04 3.95 4.12 1xj1A22 SER 23 HB3 0.12 0.05 0.03 -0.04 3.93 4.08 1xj1A22 LYS 24 H 0.21 0.33 0.30 -0.55 8.42 8.70 1xj1A22 LYS 24 HA 0.07 0.11 0.68 -0.75 4.32 4.42 1xj1A22 LYS 24 HB2 0.15 -0.01 0.19 -0.04 1.87 2.16 1xj1A22 LYS 24 HB3 0.08 -0.03 0.06 -0.04 1.79 1.87 1xj1A22 LYS 24 HG2 0.08 0.01 -0.05 -0.04 1.46 1.47 1xj1A22 LYS 24 HG3 0.15 0.03 0.02 -0.04 1.46 1.62 1xj1A22 LYS 24 HD2 0.06 -0.02 0.02 -0.04 1.69 1.70 1xj1A22 LYS 24 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1xj1A22 LYS 24 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 1xj1A22 LYS 24 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1xj1A22 THR 25 H 0.05 0.17 0.10 -0.55 8.28 8.05 1xj1A22 THR 25 HA 0.04 0.15 0.83 -0.75 4.39 4.66 1xj1A22 THR 25 HB 0.04 0.09 -0.12 -0.04 4.32 4.29 1xj1A22 THR 25 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 1xj1A22 VAL 26 H 0.04 0.50 0.25 -0.55 8.24 8.48 1xj1A22 VAL 26 HA 0.04 0.17 0.97 -0.75 4.13 4.56 1xj1A22 VAL 26 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 1xj1A22 VAL 26 HG13 0.03 0.00 0.07 -0.04 0.97 1.04 1xj1A22 VAL 26 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 1xj1A22 ARG 27 H 0.06 0.24 0.15 -0.55 8.46 8.36 1xj1A22 ARG 27 HA 0.06 0.09 0.96 -0.75 4.34 4.70 1xj1A22 ARG 27 HB2 0.03 0.08 -0.06 -0.04 1.90 1.92 1xj1A22 ARG 27 HB3 0.03 0.01 -0.11 -0.04 1.80 1.69 1xj1A22 ARG 27 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 1xj1A22 ARG 27 HG3 0.05 -0.02 0.22 -0.04 1.67 1.87 1xj1A22 ARG 27 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 1xj1A22 ARG 27 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 1xj1A22 TYR 28 H 0.12 0.09 0.12 -0.55 8.29 8.07 1xj1A22 TYR 28 HA 0.01 0.21 0.91 -0.75 4.56 4.94 1xj1A22 TYR 28 HB2 0.01 0.01 -0.13 -0.04 3.06 2.90 1xj1A22 TYR 28 HB3 0.00 -0.05 0.06 -0.04 2.98 2.95 1xj1A22 TYR 28 HD2 0.00 0.01 -0.02 -0.04 7.15 7.10 1xj1A22 TYR 28 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1xj1A22 GLY 29 H 0.11 0.02 0.11 -0.55 8.43 8.12 1xj1A22 GLY 29 HA2 -0.13 0.26 0.85 -0.51 4.01 4.48 1xj1A22 GLY 29 HA3 0.01 -0.04 0.35 -0.51 4.01 3.83 1xj1A22 ASP 30 H -0.02 0.10 0.13 -0.55 8.40 8.06 1xj1A22 ASP 30 HA -0.02 0.12 0.41 -0.75 4.63 4.39 1xj1A22 ASP 30 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.81 1xj1A22 ASP 30 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 1xj1A22 SER 31 H 0.01 -0.00 -0.02 -0.55 8.46 7.90 1xj1A22 SER 31 HA 0.00 0.06 0.50 -0.75 4.49 4.30 1xj1A22 SER 31 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1xj1A22 SER 31 HB3 0.02 -0.05 0.08 -0.04 3.93 3.93 1xj1A22 LYS 32 H 0.01 0.11 0.21 -0.55 8.42 8.20 1xj1A22 LYS 32 HA 0.02 0.09 0.59 -0.75 4.32 4.27 1xj1A22 LYS 32 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1xj1A22 LYS 32 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1xj1A22 LYS 32 HG2 0.02 0.02 -0.11 -0.04 1.46 1.34 1xj1A22 LYS 32 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 1xj1A22 LYS 32 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1xj1A22 LYS 32 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1xj1A22 LYS 32 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.89 1xj1A22 LYS 32 HE3 0.02 0.00 -0.14 -0.04 2.99 2.83 1xj1A22 ASN 33 H 0.03 0.38 0.21 -0.55 8.53 8.60 1xj1A22 ASN 33 HA 0.01 0.16 0.94 -0.75 4.76 5.12 1xj1A22 ASN 33 HB2 0.02 0.01 -0.02 -0.04 2.88 2.85 1xj1A22 ASN 33 HB3 0.03 0.03 0.25 -0.04 2.79 3.06 1xj1A22 ASN 33 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1xj1A22 ASN 33 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.66 1xj1A22 VAL 34 H 0.01 0.26 0.04 -0.55 8.24 7.99 1xj1A22 VAL 34 HA 0.03 0.14 1.08 -0.75 4.13 4.63 1xj1A22 VAL 34 HB 0.02 -0.07 -0.04 -0.04 2.12 1.99 1xj1A22 VAL 34 HG13 0.01 0.00 0.10 -0.04 0.97 1.04 1xj1A22 VAL 34 HG23 0.03 0.03 -0.13 -0.04 0.95 0.84 1xj1A22 ARG 35 H 0.05 0.36 0.13 -0.55 8.46 8.45 1xj1A22 ARG 35 HA -0.04 0.20 0.81 -0.75 4.34 4.55 1xj1A22 ARG 35 HB2 0.04 -0.02 0.04 -0.04 1.90 1.93 1xj1A22 ARG 35 HB3 0.15 -0.13 0.26 -0.04 1.80 2.04 1xj1A22 ARG 35 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 1xj1A22 ARG 35 HG3 -0.34 0.01 -0.07 -0.04 1.67 1.24 1xj1A22 ARG 35 HD2 -0.15 -0.02 -0.04 -0.04 3.22 2.97 1xj1A22 ARG 35 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.11 1xj1A22 LYS 36 H -0.02 0.62 0.32 -0.55 8.42 8.78 1xj1A22 LYS 36 HA 0.10 0.08 0.89 -0.75 4.32 4.64 1xj1A22 LYS 36 HB2 0.05 -0.02 0.01 -0.04 1.87 1.86 1xj1A22 LYS 36 HB3 0.07 0.07 0.10 -0.04 1.79 1.99 1xj1A22 LYS 36 HG2 0.08 -0.10 -0.09 -0.04 1.46 1.32 1xj1A22 LYS 36 HG3 0.08 0.17 -0.28 -0.04 1.46 1.40 1xj1A22 LYS 36 HD2 0.07 0.07 -0.02 -0.04 1.69 1.77 1xj1A22 LYS 36 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1xj1A22 LYS 36 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1xj1A22 LYS 36 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1xj1A22 PHE 37 H 0.31 0.33 0.24 -0.55 8.34 8.66 1xj1A22 PHE 37 HA 0.05 0.04 0.51 -0.75 4.62 4.47 1xj1A22 PHE 37 HB2 0.02 0.43 0.02 -0.04 3.15 3.57 1xj1A22 PHE 37 HB3 -0.00 -0.13 -0.23 -0.04 3.06 2.66 1xj1A22 PHE 37 HD2 0.02 -0.00 -0.27 -0.04 7.28 7.00 1xj1A22 PHE 37 HE2 0.12 -0.11 0.05 -0.04 7.38 7.41 1xj1A22 PHE 37 HZ 0.16 -0.05 0.01 -0.04 7.32 7.40 1xj1A22 ILE 38 H 0.06 0.69 0.27 -0.55 8.25 8.72 1xj1A22 ILE 38 HA -0.04 0.17 0.86 -0.75 4.18 4.41 1xj1A22 ILE 38 HB -0.32 -0.05 -0.02 -0.04 1.89 1.46 1xj1A22 ILE 38 HG12 -1.61 -0.02 -0.04 -0.04 1.49 -0.22 1xj1A22 ILE 38 HG13 -0.24 0.24 0.12 -0.04 1.21 1.30 1xj1A22 ILE 38 HG23 -0.16 0.08 -0.20 -0.04 0.93 0.60 1xj1A22 ILE 38 HD13 -0.42 -0.05 -0.16 -0.04 0.88 0.21 1xj1A22 CYS 39 H -0.07 0.20 0.12 -0.55 8.50 8.20 1xj1A22 CYS 39 HA -0.04 0.12 0.77 -0.75 4.58 4.67 1xj1A22 CYS 39 HB2 -0.03 0.01 0.12 -0.04 2.97 3.02 1xj1A22 CYS 39 HB3 -0.04 -0.01 0.03 -0.04 2.97 2.91 1xj1A22 ASP 40 H -0.07 0.53 0.25 -0.55 8.40 8.57 1xj1A22 ASP 40 HA -0.08 0.14 0.92 -0.75 4.63 4.85 1xj1A22 ASP 40 HB2 -0.09 0.15 0.21 -0.04 2.71 2.94 1xj1A22 ASP 40 HB3 -0.05 -0.14 0.06 -0.04 2.70 2.53 1xj1A22 ARG 41 H -0.04 0.19 0.18 -0.55 8.46 8.24 1xj1A22 ARG 41 HA -0.02 0.13 0.73 -0.75 4.34 4.43 1xj1A22 ARG 41 HB2 -0.01 0.11 -0.02 -0.04 1.90 1.93 1xj1A22 ARG 41 HB3 -0.02 0.00 -0.12 -0.04 1.80 1.62 1xj1A22 ARG 41 HG2 -0.02 -0.19 0.11 -0.04 1.67 1.53 1xj1A22 ARG 41 HG3 -0.02 0.08 -0.14 -0.04 1.67 1.55 1xj1A22 ARG 41 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.17 1xj1A22 ARG 41 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 1xj1A22 ASP 42 H -0.02 -0.01 0.13 -0.55 8.40 7.95 1xj1A22 ASP 42 HA -0.01 0.15 0.35 -0.75 4.63 4.37 1xj1A22 ASP 42 HB2 -0.02 -0.06 0.15 -0.04 2.71 2.75 1xj1A22 ASP 42 HB3 -0.01 0.04 -0.05 -0.04 2.70 2.64 1xj1A22 GLY 43 H -0.01 -0.16 -0.57 -0.55 8.43 7.14 1xj1A22 GLY 43 HA2 0.00 0.21 0.71 -0.51 4.01 4.43 1xj1A22 GLY 43 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 1xj1A22 GLU 44 H -0.01 -0.11 -0.26 -0.55 8.60 7.67 1xj1A22 GLU 44 HA 0.01 0.21 0.65 -0.75 4.29 4.41 1xj1A22 GLU 44 HB2 0.01 -0.06 -0.18 -0.04 2.09 1.82 1xj1A22 GLU 44 HB3 0.01 -0.08 0.06 -0.04 1.99 1.93 1xj1A22 GLU 44 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.25 1xj1A22 GLU 44 HG3 0.01 0.05 0.09 -0.04 2.34 2.46 1xj1A22 GLY 45 H -0.00 0.05 0.28 -0.55 8.43 8.21 1xj1A22 GLY 45 HA2 -0.01 -0.00 0.43 -0.51 4.01 3.92 1xj1A22 GLY 45 HA3 -0.00 0.17 0.89 -0.51 4.01 4.56 1xj1A22 VAL 46 H -0.02 0.36 0.40 -0.55 8.24 8.44 1xj1A22 VAL 46 HA -0.00 0.24 0.96 -0.75 4.13 4.57 1xj1A22 VAL 46 HB -0.00 -0.03 -0.06 -0.04 2.12 1.98 1xj1A22 VAL 46 HG13 0.06 -0.01 -0.32 -0.04 0.97 0.66 1xj1A22 VAL 46 HG23 0.04 -0.01 -0.32 -0.04 0.95 0.62 1xj1A22 CYS 47 H -0.01 0.81 0.33 -0.55 8.50 9.08 1xj1A22 CYS 47 HA -0.02 0.32 1.10 -0.75 4.58 5.23 1xj1A22 CYS 47 HB2 -0.01 0.01 -0.07 -0.04 2.97 2.86 1xj1A22 CYS 47 HB3 -0.01 -0.21 0.11 -0.04 2.97 2.82 1xj1A22 VAL 48 H -0.04 0.45 0.40 -0.55 8.24 8.50 1xj1A22 VAL 48 HA -0.11 0.03 1.02 -0.75 4.13 4.32 1xj1A22 VAL 48 HB -0.31 0.10 0.14 -0.04 2.12 2.00 1xj1A22 VAL 48 HG13 -1.09 -0.03 -0.12 -0.04 0.97 -0.32 1xj1A22 VAL 48 HG23 -0.07 0.03 0.06 -0.04 0.95 0.93 1xj1A22 PRO 49 HA -1.24 0.06 0.24 -0.51 4.44 2.99 1xj1A22 PRO 49 HB2 -0.21 0.01 -0.07 -0.04 2.28 1.97 1xj1A22 PRO 49 HB3 -0.53 0.04 0.03 -0.04 2.02 1.51 1xj1A22 PRO 49 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1xj1A22 PRO 49 HG3 -0.41 0.06 0.07 -0.04 2.03 1.71 1xj1A22 PRO 49 HD2 -0.14 0.11 0.20 -0.04 3.68 3.81 1xj1A22 PRO 49 HD3 0.12 0.06 0.27 -0.04 3.65 4.06 1xj1A22 PHE 50 H -0.19 0.21 0.08 -0.55 8.34 7.89 1xj1A22 PHE 50 HA -0.11 -0.02 0.54 -0.75 4.62 4.28 1xj1A22 PHE 50 HB2 -0.09 -0.01 -0.20 -0.04 3.15 2.81 1xj1A22 PHE 50 HB3 -0.06 0.02 -0.03 -0.04 3.06 2.95 1xj1A22 PHE 50 HD2 -0.06 0.20 0.10 -0.04 7.28 7.48 1xj1A22 PHE 50 HE2 -0.03 -0.02 0.03 -0.04 7.38 7.32 1xj1A22 PHE 50 HZ -0.02 -0.02 0.02 -0.04 7.32 7.25 1xj1A22 ASP 51 H -0.52 0.08 0.13 -0.55 8.40 7.55 1xj1A22 ASP 51 HA -0.14 -0.02 0.42 -0.75 4.63 4.14 1xj1A22 ASP 51 HB2 0.06 0.04 -0.33 -0.04 2.71 2.44 1xj1A22 ASP 51 HB3 -0.00 0.06 0.29 -0.04 2.70 3.01 1xj1A22 GLY 52 H -0.15 0.11 0.02 -0.55 8.43 7.86 1xj1A22 GLY 52 HA2 -0.05 0.21 0.39 -0.51 4.01 4.05 1xj1A22 GLY 52 HA3 -0.08 0.07 0.09 -0.51 4.01 3.58