============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 19.631 -1.597 -10.586 -99.200 -91.000 HIS 17 0.900 11.852 -5.063 -14.689 -99.200 -91.000 HIS 25 0.900 10.548 -7.544 -1.638 -99.200 -91.000 TYR 28 0.840 13.366 5.954 -2.530 -99.200 -91.000 PHE 30 1.000 18.580 5.840 -1.787 -99.200 -91.000 TRP 53 1.040 23.286 -6.721 -11.048 -99.200 -91.000 TRP6 53 1.020 22.115 -6.191 -9.107 -99.200 -91.000 PHE 59 1.000 24.931 -6.889 6.662 -99.200 -91.000 HIS 61 0.900 25.258 -0.286 8.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z58B1 ASN 4 HA 0.02 -0.08 0.25 -0.75 4.76 4.20 2z58B1 ASN 4 HB2 0.02 0.00 -0.04 -0.04 2.88 2.83 2z58B1 ASN 4 HB3 0.02 0.01 0.06 -0.04 2.79 2.84 2z58B1 ASN 4 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 2z58B1 ASN 4 HD22 0.03 0.04 -0.08 -0.04 7.74 7.69 2z58B1 THR 5 H 0.03 0.13 0.11 -0.55 8.28 8.00 2z58B1 THR 5 HA 0.03 0.18 0.97 -0.75 4.39 4.81 2z58B1 THR 5 HB 0.05 0.01 -0.07 -0.04 4.32 4.26 2z58B1 THR 5 HG23 0.04 -0.01 -0.00 -0.04 1.22 1.21 2z58B1 ILE 6 H 0.02 0.87 0.34 -0.55 8.25 8.92 2z58B1 ILE 6 HA 0.03 0.17 0.88 -0.75 4.18 4.51 2z58B1 ILE 6 HB 0.06 0.02 -0.12 -0.04 1.89 1.80 2z58B1 ILE 6 HG12 0.12 0.09 -0.24 -0.04 1.49 1.41 2z58B1 ILE 6 HG13 0.08 -0.01 0.12 -0.04 1.21 1.36 2z58B1 ILE 6 HG23 0.06 0.03 -0.18 -0.04 0.93 0.80 2z58B1 ILE 6 HD13 0.31 -0.02 -0.03 -0.04 0.88 1.11 2z58B1 ARG 7 H 0.03 0.17 0.19 -0.55 8.46 8.29 2z58B1 ARG 7 HA -0.02 0.28 1.01 -0.75 4.34 4.86 2z58B1 ARG 7 HB2 0.00 -0.02 0.04 -0.04 1.90 1.88 2z58B1 ARG 7 HB3 0.01 -0.02 0.19 -0.04 1.80 1.94 2z58B1 ARG 7 HG2 0.01 -0.03 -0.18 -0.04 1.67 1.42 2z58B1 ARG 7 HG3 -0.01 0.08 -0.05 -0.04 1.67 1.65 2z58B1 ARG 7 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2z58B1 ARG 7 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 2z58B1 VAL 8 H -0.02 0.63 0.42 -0.55 8.24 8.72 2z58B1 VAL 8 HA -0.03 0.15 0.96 -0.75 4.13 4.45 2z58B1 VAL 8 HB -0.15 0.05 0.01 -0.04 2.12 1.99 2z58B1 VAL 8 HG13 -0.11 -0.03 -0.28 -0.04 0.97 0.51 2z58B1 VAL 8 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.70 2z58B1 ILE 9 H -0.06 0.71 0.30 -0.55 8.25 8.65 2z58B1 ILE 9 HA 0.05 0.24 1.13 -0.75 4.18 4.85 2z58B1 ILE 9 HB 0.01 0.01 0.11 -0.04 1.89 1.98 2z58B1 ILE 9 HG12 0.13 -0.01 -0.08 -0.04 1.49 1.48 2z58B1 ILE 9 HG13 0.09 0.02 -0.13 -0.04 1.21 1.14 2z58B1 ILE 9 HG23 0.12 -0.01 -0.22 -0.04 0.93 0.78 2z58B1 ILE 9 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 2z58B1 VAL 10 H 0.04 0.68 0.33 -0.55 8.24 8.75 2z58B1 VAL 10 HA -0.05 0.31 1.09 -0.75 4.13 4.73 2z58B1 VAL 10 HB 0.06 -0.07 0.13 -0.04 2.12 2.20 2z58B1 VAL 10 HG13 -0.03 0.03 -0.18 -0.04 0.97 0.75 2z58B1 VAL 10 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 2z58B1 SER 11 H -0.05 0.48 0.31 -0.55 8.46 8.66 2z58B1 SER 11 HA -0.04 0.18 0.96 -0.75 4.49 4.83 2z58B1 SER 11 HB2 -0.04 -0.08 0.17 -0.04 3.95 3.96 2z58B1 SER 11 HB3 -0.04 0.07 0.08 -0.04 3.93 4.00 2z58B1 VAL 12 H -0.06 0.58 0.27 -0.55 8.24 8.47 2z58B1 VAL 12 HA 0.03 0.27 1.13 -0.75 4.13 4.81 2z58B1 VAL 12 HB 0.02 0.05 -0.12 -0.04 2.12 2.03 2z58B1 VAL 12 HG13 -0.34 0.01 -0.27 -0.04 0.97 0.33 2z58B1 VAL 12 HG23 -0.27 -0.02 -0.34 -0.04 0.95 0.28 2z58B1 ASP 13 H 0.16 0.60 0.16 -0.55 8.40 8.78 2z58B1 ASP 13 HA 0.06 0.09 0.76 -0.75 4.63 4.78 2z58B1 ASP 13 HB2 0.06 0.12 0.02 -0.04 2.71 2.87 2z58B1 ASP 13 HB3 0.15 0.03 0.21 -0.04 2.70 3.05 2z58B1 LYS 14 H 0.06 0.27 0.13 -0.55 8.42 8.33 2z58B1 LYS 14 HA 0.17 0.09 0.32 -0.75 4.32 4.14 2z58B1 LYS 14 HB2 0.07 0.04 0.10 -0.04 1.87 2.04 2z58B1 LYS 14 HB3 0.06 0.00 0.06 -0.04 1.79 1.87 2z58B1 LYS 14 HG2 0.07 0.01 0.01 -0.04 1.46 1.52 2z58B1 LYS 14 HG3 0.07 0.02 -0.00 -0.04 1.46 1.51 2z58B1 LYS 14 HD2 0.23 -0.01 0.13 -0.04 1.69 2.01 2z58B1 LYS 14 HD3 0.19 -0.02 -0.01 -0.04 1.68 1.80 2z58B1 LYS 14 HE2 0.07 0.03 0.08 -0.04 2.99 3.13 2z58B1 LYS 14 HE3 0.14 -0.02 0.01 -0.04 2.99 3.08 2z58B1 ALA 15 H 0.08 0.03 -0.38 -0.55 8.40 7.59 2z58B1 ALA 15 HA 0.05 0.12 0.50 -0.75 4.34 4.26 2z58B1 ALA 15 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 2z58B1 LYS 16 H 0.15 0.50 -0.28 -0.55 8.42 8.24 2z58B1 LYS 16 HA 0.10 0.22 0.90 -0.75 4.32 4.79 2z58B1 LYS 16 HB2 0.26 0.03 0.01 -0.04 1.87 2.12 2z58B1 LYS 16 HB3 0.23 -0.06 0.05 -0.04 1.79 1.97 2z58B1 LYS 16 HG2 0.09 0.08 -0.21 -0.04 1.46 1.39 2z58B1 LYS 16 HG3 0.10 -0.14 -0.32 -0.04 1.46 1.06 2z58B1 LYS 16 HD2 0.11 0.17 -0.15 -0.04 1.69 1.78 2z58B1 LYS 16 HD3 0.12 -0.05 -0.14 -0.04 1.68 1.56 2z58B1 LYS 16 HE2 0.05 -0.05 -0.07 -0.04 2.99 2.88 2z58B1 LYS 16 HE3 0.05 0.04 -0.04 -0.04 2.99 3.00 2z58B1 PHE 17 H 0.20 0.25 -0.08 -0.55 8.34 8.15 2z58B1 PHE 17 HA -0.29 0.10 0.65 -0.75 4.62 4.33 2z58B1 PHE 17 HB2 0.13 0.03 -0.13 -0.04 3.15 3.15 2z58B1 PHE 17 HB3 0.01 0.01 -0.04 -0.04 3.06 3.00 2z58B1 PHE 17 HD2 -0.43 0.03 -0.18 -0.04 7.28 6.65 2z58B1 PHE 17 HE2 -0.26 0.00 -0.16 -0.04 7.38 6.92 2z58B1 PHE 17 HZ -0.11 -0.04 -0.13 -0.04 7.32 7.00 2z58B1 ASN 18 H -0.99 0.28 0.15 -0.55 8.53 7.43 2z58B1 ASN 18 HA -0.58 0.24 0.68 -0.75 4.76 4.34 2z58B1 ASN 18 HB2 -0.24 0.15 -0.07 -0.04 2.88 2.68 2z58B1 ASN 18 HB3 -0.32 -0.05 0.04 -0.04 2.79 2.43 2z58B1 ASN 18 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 2z58B1 ASN 18 HD22 -0.12 0.10 0.05 -0.04 7.74 7.72 2z58B1 PRO 19 HA -0.48 0.07 0.35 -0.51 4.44 3.87 2z58B1 PRO 19 HB2 -0.30 0.04 -0.05 -0.04 2.28 1.93 2z58B1 PRO 19 HB3 -0.11 0.05 0.08 -0.04 2.02 1.99 2z58B1 PRO 19 HG2 -0.25 0.02 0.06 -0.04 2.03 1.82 2z58B1 PRO 19 HG3 -0.16 0.10 0.06 -0.04 2.03 1.99 2z58B1 PRO 19 HD2 -0.33 0.15 0.23 -0.04 3.68 3.69 2z58B1 PRO 19 HD3 -0.48 0.19 0.09 -0.04 3.65 3.42 2z58B1 HIS 20 H -0.18 0.13 -0.38 -0.55 8.41 7.43 2z58B1 HIS 20 HA -0.12 0.09 0.54 -0.75 4.63 4.38 2z58B1 HIS 20 HB2 -0.16 0.03 -0.01 -0.04 3.26 3.08 2z58B1 HIS 20 HB3 -0.10 0.03 0.10 -0.04 3.20 3.19 2z58B1 HIS 20 HD2 -0.06 0.02 0.03 -0.04 6.97 6.91 2z58B1 HIS 20 HE1 -0.08 0.02 -0.00 -0.04 7.75 7.65 2z58B1 GLU 21 H -0.39 0.56 -0.35 -0.55 8.60 7.88 2z58B1 GLU 21 HA -0.10 0.10 0.56 -0.75 4.29 4.10 2z58B1 GLU 21 HB2 -0.91 0.05 0.05 -0.04 2.09 1.23 2z58B1 GLU 21 HB3 -0.35 -0.00 0.01 -0.04 1.99 1.61 2z58B1 GLU 21 HG2 -0.23 0.02 0.04 -0.04 2.34 2.12 2z58B1 GLU 21 HG3 -0.39 -0.07 0.06 -0.04 2.34 1.90 2z58B1 VAL 22 H -0.15 0.40 -0.24 -0.55 8.24 7.70 2z58B1 VAL 22 HA 0.19 0.08 0.36 -0.75 4.13 4.01 2z58B1 VAL 22 HB 0.02 0.07 -0.01 -0.04 2.12 2.16 2z58B1 VAL 22 HG13 0.10 0.01 -0.41 -0.04 0.97 0.62 2z58B1 VAL 22 HG23 0.13 -0.00 -0.07 -0.04 0.95 0.97 2z58B1 LEU 23 H 0.01 0.19 -0.24 -0.55 8.37 7.78 2z58B1 LEU 23 HA 0.06 0.31 0.33 -0.75 4.35 4.30 2z58B1 LEU 23 HB2 0.02 -0.03 0.13 -0.04 1.64 1.72 2z58B1 LEU 23 HB3 0.03 0.06 0.09 -0.04 1.64 1.78 2z58B1 LEU 23 HG 0.04 0.04 0.07 -0.04 1.64 1.76 2z58B1 LEU 23 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2z58B1 LEU 23 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 2z58B1 GLY 24 H 0.06 0.22 -0.45 -0.55 8.43 7.71 2z58B1 GLY 24 HA2 0.05 0.01 0.19 -0.51 4.01 3.75 2z58B1 GLY 24 HA3 0.07 0.05 0.29 -0.51 4.01 3.91 2z58B1 ILE 25 H 0.12 0.32 -0.21 -0.55 8.25 7.92 2z58B1 ILE 25 HA 0.07 0.14 0.80 -0.75 4.18 4.43 2z58B1 ILE 25 HB 0.07 -0.04 0.13 -0.04 1.89 2.01 2z58B1 ILE 25 HG12 0.19 -0.06 -0.03 -0.04 1.49 1.56 2z58B1 ILE 25 HG13 0.19 0.14 0.10 -0.04 1.21 1.60 2z58B1 ILE 25 HG23 0.13 0.00 -0.10 -0.04 0.93 0.92 2z58B1 ILE 25 HD13 0.10 -0.03 -0.22 -0.04 0.88 0.68 2z58B1 GLY 26 H 0.07 0.61 -0.21 -0.55 8.43 8.36 2z58B1 GLY 26 HA2 0.06 0.01 0.32 -0.51 4.01 3.89 2z58B1 GLY 26 HA3 0.05 0.07 0.66 -0.51 4.01 4.28 2z58B1 GLY 27 H 0.08 0.30 -0.05 -0.55 8.43 8.21 2z58B1 GLY 27 HA2 0.04 0.25 0.88 -0.51 4.01 4.67 2z58B1 GLY 27 HA3 0.04 -0.04 0.27 -0.51 4.01 3.77 2z58B1 HIS 28 H -0.25 0.53 0.34 -0.55 8.41 8.49 2z58B1 HIS 28 HA 0.01 0.09 0.42 -0.75 4.63 4.39 2z58B1 HIS 28 HB2 -0.00 0.00 0.13 -0.04 3.26 3.35 2z58B1 HIS 28 HB3 0.01 0.12 -0.03 -0.04 3.20 3.26 2z58B1 HIS 28 HD2 0.01 0.14 -0.23 -0.04 6.97 6.84 2z58B1 HIS 28 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 2z58B1 ILE 29 H 0.09 0.14 0.13 -0.55 8.25 8.05 2z58B1 ILE 29 HA 0.03 0.14 0.71 -0.75 4.18 4.30 2z58B1 ILE 29 HB 0.00 0.01 0.09 -0.04 1.89 1.95 2z58B1 ILE 29 HG12 0.07 0.03 -0.06 -0.04 1.49 1.49 2z58B1 ILE 29 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 2z58B1 ILE 29 HG23 0.00 0.02 -0.24 -0.04 0.93 0.67 2z58B1 ILE 29 HD13 0.01 -0.01 0.01 -0.04 0.88 0.86 2z58B1 VAL 30 H 0.03 0.73 0.44 -0.55 8.24 8.88 2z58B1 VAL 30 HA 0.08 0.12 0.69 -0.75 4.13 4.27 2z58B1 VAL 30 HB 0.03 0.02 -0.00 -0.04 2.12 2.12 2z58B1 VAL 30 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.86 2z58B1 VAL 30 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.76 2z58B1 TYR 31 H 0.04 0.35 0.31 -0.55 8.29 8.44 2z58B1 TYR 31 HA -0.10 0.14 0.81 -0.75 4.56 4.66 2z58B1 TYR 31 HB2 -0.14 0.12 -0.30 -0.04 3.06 2.70 2z58B1 TYR 31 HB3 -0.28 -0.09 -0.02 -0.04 2.98 2.55 2z58B1 TYR 31 HD2 -0.61 -0.01 -0.17 -0.04 7.15 6.31 2z58B1 TYR 31 HE2 -0.25 -0.07 -0.06 -0.04 6.85 6.43 2z58B1 GLN 32 H -0.53 0.22 0.15 -0.55 8.47 7.77 2z58B1 GLN 32 HA -0.10 0.15 1.10 -0.75 4.36 4.76 2z58B1 GLN 32 HB2 -0.21 -0.01 0.16 -0.04 2.15 2.06 2z58B1 GLN 32 HB3 -0.04 0.14 0.04 -0.04 2.02 2.12 2z58B1 GLN 32 HG2 0.02 0.00 -0.03 -0.04 2.40 2.35 2z58B1 GLN 32 HG3 -0.09 -0.05 -0.03 -0.04 2.39 2.17 2z58B1 GLN 32 HE21 -0.07 -0.00 0.00 -0.04 6.97 6.86 2z58B1 GLN 32 HE22 -0.08 0.00 -0.01 -0.04 7.69 7.56 2z58B1 PHE 33 H 0.19 0.47 0.32 -0.55 8.34 8.76 2z58B1 PHE 33 HA 0.16 -0.02 0.45 -0.75 4.62 4.46 2z58B1 PHE 33 HB2 0.04 0.22 0.23 -0.04 3.15 3.60 2z58B1 PHE 33 HB3 0.08 -0.26 0.10 -0.04 3.06 2.94 2z58B1 PHE 33 HD2 0.12 0.04 -0.13 -0.04 7.28 7.27 2z58B1 PHE 33 HE2 0.04 0.00 -0.13 -0.04 7.38 7.24 2z58B1 PHE 33 HZ 0.02 0.02 -0.09 -0.04 7.32 7.22 2z58B1 LYS 34 H 0.21 0.06 0.25 -0.55 8.42 8.39 2z58B1 LYS 34 HA 0.05 0.21 0.69 -0.75 4.32 4.52 2z58B1 LYS 34 HB2 0.09 -0.04 0.10 -0.04 1.87 1.98 2z58B1 LYS 34 HB3 0.04 0.02 0.10 -0.04 1.79 1.91 2z58B1 LYS 34 HG2 -0.01 0.05 0.03 -0.04 1.46 1.48 2z58B1 LYS 34 HG3 0.01 -0.00 0.09 -0.04 1.46 1.51 2z58B1 LYS 34 HD2 0.06 -0.02 0.04 -0.04 1.69 1.72 2z58B1 LYS 34 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2z58B1 LYS 34 HE2 -0.02 0.01 0.02 -0.04 2.99 2.97 2z58B1 LYS 34 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 2z58B1 LEU 35 H 0.18 -0.05 0.05 -0.55 8.37 8.00 2z58B1 LEU 35 HA 0.05 0.27 0.77 -0.75 4.35 4.69 2z58B1 LEU 35 HB2 0.07 -0.03 -0.03 -0.04 1.64 1.61 2z58B1 LEU 35 HB3 0.03 0.04 0.07 -0.04 1.64 1.74 2z58B1 LEU 35 HG 0.10 -0.14 -0.06 -0.04 1.64 1.50 2z58B1 LEU 35 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 2z58B1 LEU 35 HD23 0.04 0.05 -0.14 -0.04 0.89 0.80 2z58B1 ILE 36 H 0.08 0.09 -0.03 -0.55 8.25 7.83 2z58B1 ILE 36 HA -0.02 0.23 0.55 -0.75 4.18 4.19 2z58B1 ILE 36 HB -0.12 0.07 -0.00 -0.04 1.89 1.80 2z58B1 ILE 36 HG12 -0.31 -0.15 -0.02 -0.04 1.49 0.97 2z58B1 ILE 36 HG13 -0.22 -0.03 -0.27 -0.04 1.21 0.64 2z58B1 ILE 36 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 2z58B1 ILE 36 HD13 -0.69 0.01 -0.12 -0.04 0.88 0.04 2z58B1 PRO 37 HA 0.02 0.14 0.54 -0.51 4.44 4.63 2z58B1 PRO 37 HB2 -0.01 0.14 0.28 -0.04 2.28 2.65 2z58B1 PRO 37 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 2z58B1 PRO 37 HG2 -0.03 0.01 0.17 -0.04 2.03 2.14 2z58B1 PRO 37 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 2z58B1 PRO 37 HD2 -0.04 0.09 0.15 -0.04 3.68 3.84 2z58B1 PRO 37 HD3 -0.01 0.16 0.11 -0.04 3.65 3.87 2z58B1 ALA 38 H 0.09 0.52 0.29 -0.55 8.40 8.75 2z58B1 ALA 38 HA -0.02 0.25 0.95 -0.75 4.34 4.76 2z58B1 ALA 38 HB3 -0.02 -0.02 -0.16 -0.04 1.41 1.17 2z58B1 VAL 39 H 0.06 0.62 0.35 -0.55 8.24 8.72 2z58B1 VAL 39 HA 0.10 0.17 1.02 -0.75 4.13 4.66 2z58B1 VAL 39 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 2z58B1 VAL 39 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 2z58B1 VAL 39 HG23 -0.01 -0.03 -0.18 -0.04 0.95 0.69 2z58B1 VAL 40 H 0.04 0.76 0.44 -0.55 8.24 8.92 2z58B1 VAL 40 HA 0.07 0.23 1.00 -0.75 4.13 4.69 2z58B1 VAL 40 HB 0.03 -0.15 0.22 -0.04 2.12 2.17 2z58B1 VAL 40 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 2z58B1 VAL 40 HG23 0.05 0.01 -0.00 -0.04 0.95 0.97 2z58B1 VAL 41 H 0.01 0.77 0.41 -0.55 8.24 8.88 2z58B1 VAL 41 HA -0.04 0.12 1.13 -0.75 4.13 4.59 2z58B1 VAL 41 HB 0.00 0.10 -0.11 -0.04 2.12 2.07 2z58B1 VAL 41 HG13 0.09 -0.03 -0.37 -0.04 0.97 0.61 2z58B1 VAL 41 HG23 0.03 0.01 -0.15 -0.04 0.95 0.81 2z58B1 ASP 42 H -0.32 0.55 0.32 -0.55 8.40 8.39 2z58B1 ASP 42 HA -0.10 0.22 0.92 -0.75 4.63 4.91 2z58B1 ASP 42 HB2 -1.05 -0.01 0.13 -0.04 2.71 1.74 2z58B1 ASP 42 HB3 -0.21 0.02 -0.04 -0.04 2.70 2.44 2z58B1 VAL 43 H -0.04 0.71 0.34 -0.55 8.24 8.71 2z58B1 VAL 43 HA -0.01 0.25 0.82 -0.75 4.13 4.44 2z58B1 VAL 43 HB 0.02 0.12 -0.04 -0.04 2.12 2.18 2z58B1 VAL 43 HG13 0.02 -0.04 -0.34 -0.04 0.97 0.56 2z58B1 VAL 43 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.69 2z58B1 PRO 44 HA 0.03 0.33 0.70 -0.51 4.44 4.98 2z58B1 PRO 44 HB2 0.03 -0.10 0.01 -0.04 2.28 2.18 2z58B1 PRO 44 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2z58B1 PRO 44 HG2 0.04 0.10 0.13 -0.04 2.03 2.26 2z58B1 PRO 44 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 2z58B1 PRO 44 HD2 0.03 0.12 0.13 -0.04 3.68 3.93 2z58B1 PRO 44 HD3 0.04 0.30 -0.01 -0.04 3.65 3.94 2z58B1 ALA 45 H 0.03 0.68 0.29 -0.55 8.40 8.85 2z58B1 ALA 45 HA 0.05 0.06 0.22 -0.75 4.34 3.91 2z58B1 ALA 45 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 2z58B1 ASN 46 H 0.03 0.15 -0.20 -0.55 8.53 7.96 2z58B1 ASN 46 HA 0.03 0.12 0.71 -0.75 4.76 4.86 2z58B1 ASN 46 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 2z58B1 ASN 46 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 2z58B1 ASN 46 HD21 0.02 0.05 -0.01 -0.04 7.03 7.04 2z58B1 ASN 46 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 2z58B1 ALA 47 H 0.02 0.57 -0.50 -0.55 8.40 7.95 2z58B1 ALA 47 HA 0.01 0.19 1.00 -0.75 4.34 4.78 2z58B1 ALA 47 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 2z58B1 VAL 48 H 0.01 0.26 -0.21 -0.55 8.24 7.76 2z58B1 VAL 48 HA -0.05 0.09 0.25 -0.75 4.13 3.66 2z58B1 VAL 48 HB 0.01 -0.00 0.08 -0.04 2.12 2.17 2z58B1 VAL 48 HG13 -0.12 -0.00 -0.15 -0.04 0.97 0.66 2z58B1 VAL 48 HG23 0.03 0.03 -0.01 -0.04 0.95 0.97 2z58B1 GLY 49 H -0.01 0.15 -0.17 -0.55 8.43 7.85 2z58B1 GLY 49 HA2 -0.04 0.08 0.32 -0.51 4.01 3.86 2z58B1 GLY 49 HA3 -0.02 0.07 0.23 -0.51 4.01 3.79 2z58B1 LYS 50 H -0.02 0.10 -0.50 -0.55 8.42 7.45 2z58B1 LYS 50 HA -0.03 0.06 0.28 -0.75 4.32 3.88 2z58B1 LYS 50 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 2z58B1 LYS 50 HB3 -0.00 0.15 0.11 -0.04 1.79 2.01 2z58B1 LYS 50 HG2 0.01 0.01 -0.16 -0.04 1.46 1.28 2z58B1 LYS 50 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2z58B1 LYS 50 HD2 0.03 0.07 0.06 -0.04 1.69 1.81 2z58B1 LYS 50 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2z58B1 LYS 50 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2z58B1 LYS 50 HE3 0.01 0.00 0.05 -0.04 2.99 3.02 2z58B1 LEU 51 H -0.05 0.50 -0.15 -0.55 8.37 8.12 2z58B1 LEU 51 HA -0.14 -0.00 0.31 -0.75 4.35 3.77 2z58B1 LEU 51 HB2 -0.09 0.14 0.15 -0.04 1.64 1.81 2z58B1 LEU 51 HB3 -0.17 -0.04 -0.17 -0.04 1.64 1.22 2z58B1 LEU 51 HG 0.00 0.05 -0.02 -0.04 1.64 1.62 2z58B1 LEU 51 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2z58B1 LEU 51 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2z58B1 LYS 52 H -0.11 0.36 -0.45 -0.55 8.42 7.67 2z58B1 LYS 52 HA -0.17 -0.03 0.17 -0.75 4.32 3.54 2z58B1 LYS 52 HB2 -0.08 0.11 0.13 -0.04 1.87 1.99 2z58B1 LYS 52 HB3 -0.08 -0.02 -0.07 -0.04 1.79 1.58 2z58B1 LYS 52 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.29 2z58B1 LYS 52 HG3 -0.12 -0.03 -0.04 -0.04 1.46 1.23 2z58B1 LYS 52 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 2z58B1 LYS 52 HD3 -0.07 -0.07 -0.21 -0.04 1.68 1.29 2z58B1 LYS 52 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.89 2z58B1 LYS 52 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.92 2z58B1 LYS 53 H -0.11 0.30 -0.57 -0.55 8.42 7.49 2z58B1 LYS 53 HA -0.09 0.11 0.50 -0.75 4.32 4.08 2z58B1 LYS 53 HB2 -0.06 0.08 0.08 -0.04 1.87 1.94 2z58B1 LYS 53 HB3 -0.05 -0.08 0.12 -0.04 1.79 1.74 2z58B1 LYS 53 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 2z58B1 LYS 53 HG3 -0.04 -0.08 -0.02 -0.04 1.46 1.28 2z58B1 LYS 53 HD2 -0.08 -0.30 -0.89 -0.04 1.69 0.38 2z58B1 LYS 53 HD3 -0.05 0.09 -0.00 -0.04 1.68 1.68 2z58B1 LYS 53 HE2 -0.03 -0.07 -0.06 -0.04 2.99 2.79 2z58B1 LYS 53 HE3 -0.05 0.04 -0.11 -0.04 2.99 2.83 2z58B1 MET 54 H -0.27 0.52 -0.39 -0.55 8.47 7.77 2z58B1 MET 54 HA -0.15 0.07 0.44 -0.75 4.52 4.13 2z58B1 MET 54 HB2 -0.96 0.06 0.12 -0.04 2.15 1.33 2z58B1 MET 54 HB3 -0.80 -0.14 0.02 -0.04 2.03 1.06 2z58B1 MET 54 HG2 -0.17 0.25 0.06 -0.04 2.63 2.73 2z58B1 MET 54 HG3 -0.26 -0.10 0.03 -0.04 2.56 2.19 2z58B1 MET 54 HE3 0.02 -0.00 -0.10 -0.04 2.10 1.98 2z58B1 PRO 55 HA -0.05 0.14 0.34 -0.51 4.44 4.36 2z58B1 PRO 55 HB2 0.17 -0.01 0.02 -0.04 2.28 2.41 2z58B1 PRO 55 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 2z58B1 PRO 55 HG2 0.10 0.01 0.10 -0.04 2.03 2.20 2z58B1 PRO 55 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 2z58B1 PRO 55 HD2 0.09 0.03 0.20 -0.04 3.68 3.96 2z58B1 PRO 55 HD3 -0.02 0.23 0.28 -0.04 3.65 4.10 2z58B1 TRP 56 H -0.09 0.09 -0.21 -0.55 7.97 7.21 2z58B1 TRP 56 HA 0.05 0.07 0.58 -0.75 4.62 4.56 2z58B1 TRP 56 HB2 0.18 -0.11 -0.10 -0.04 3.23 3.16 2z58B1 TRP 56 HB3 0.12 0.19 -0.23 -0.04 3.23 3.27 2z58B1 TRP 56 HD1 0.06 0.03 0.02 -0.04 7.22 7.29 2z58B1 TRP 56 HE1 0.05 0.03 -0.03 -0.04 10.20 10.21 2z58B1 TRP 56 HE3 0.07 -0.06 -0.31 -0.04 7.59 7.24 2z58B1 TRP 56 HZ2 0.07 0.06 -0.17 -0.04 7.44 7.36 2z58B1 TRP 56 HZ3 0.02 -0.03 -0.19 -0.04 7.13 6.89 2z58B1 TRP 56 HH2 0.09 -0.02 -0.16 -0.04 7.19 7.06 2z58B1 VAL 57 H -0.49 0.57 -0.44 -0.55 8.24 7.34 2z58B1 VAL 57 HA -0.20 0.04 0.71 -0.75 4.13 3.93 2z58B1 VAL 57 HB -0.48 0.29 0.10 -0.04 2.12 1.98 2z58B1 VAL 57 HG13 -0.23 -0.02 -0.34 -0.04 0.97 0.34 2z58B1 VAL 57 HG23 -1.17 -0.05 -0.13 -0.04 0.95 -0.44 2z58B1 GLU 58 H -0.07 0.60 0.35 -0.55 8.60 8.93 2z58B1 GLU 58 HA -0.06 0.18 0.77 -0.75 4.29 4.43 2z58B1 GLU 58 HB2 -0.03 0.08 -0.11 -0.04 2.09 1.98 2z58B1 GLU 58 HB3 -0.03 -0.05 -0.05 -0.04 1.99 1.82 2z58B1 GLU 58 HG2 0.01 -0.06 -0.31 -0.04 2.34 1.94 2z58B1 GLU 58 HG3 0.00 -0.03 -0.23 -0.04 2.34 2.04 2z58B1 LYS 59 H -0.08 0.35 0.25 -0.55 8.42 8.38 2z58B1 LYS 59 HA -0.08 0.13 0.50 -0.75 4.32 4.12 2z58B1 LYS 59 HB2 -0.05 0.10 -0.17 -0.04 1.87 1.71 2z58B1 LYS 59 HB3 -0.05 -0.12 0.01 -0.04 1.79 1.59 2z58B1 LYS 59 HG2 -0.05 -0.02 -0.23 -0.04 1.46 1.12 2z58B1 LYS 59 HG3 -0.05 0.04 0.09 -0.04 1.46 1.49 2z58B1 LYS 59 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 2z58B1 LYS 59 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 2z58B1 LYS 59 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2z58B1 LYS 59 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 2z58B1 VAL 60 H -0.11 0.27 0.14 -0.55 8.24 8.00 2z58B1 VAL 60 HA -0.12 0.22 0.98 -0.75 4.13 4.46 2z58B1 VAL 60 HB -0.19 -0.01 0.07 -0.04 2.12 1.95 2z58B1 VAL 60 HG13 -0.23 -0.01 -0.21 -0.04 0.97 0.48 2z58B1 VAL 60 HG23 -0.15 0.01 -0.21 -0.04 0.95 0.56 2z58B1 GLU 61 H -0.13 0.59 0.27 -0.55 8.60 8.79 2z58B1 GLU 61 HA -0.15 0.11 0.90 -0.75 4.29 4.39 2z58B1 GLU 61 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 2z58B1 GLU 61 HB3 0.02 0.07 0.10 -0.04 1.99 2.13 2z58B1 GLU 61 HG2 -0.02 0.10 -0.12 -0.04 2.34 2.26 2z58B1 GLU 61 HG3 -0.05 -0.05 -0.37 -0.04 2.34 1.83 2z58B1 PHE 62 H -0.16 0.13 0.13 -0.55 8.34 7.88 2z58B1 PHE 62 HA -0.12 0.13 0.73 -0.75 4.62 4.62 2z58B1 PHE 62 HB2 -0.28 -0.02 0.02 -0.04 3.15 2.83 2z58B1 PHE 62 HB3 -0.18 0.06 0.07 -0.04 3.06 2.97 2z58B1 PHE 62 HD2 -0.00 0.02 0.04 -0.04 7.28 7.30 2z58B1 PHE 62 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 2z58B1 PHE 62 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 2z58B1 ASP 63 H 0.03 0.27 0.23 -0.55 8.40 8.39 2z58B1 ASP 63 HA -0.09 0.06 0.70 -0.75 4.63 4.55 2z58B1 ASP 63 HB2 -0.00 0.12 0.04 -0.04 2.71 2.83 2z58B1 ASP 63 HB3 0.00 -0.02 0.20 -0.04 2.70 2.84 2z58B1 HIS 64 H -0.06 0.13 0.11 -0.55 8.41 8.05 2z58B1 HIS 64 HA 0.03 0.11 0.46 -0.75 4.63 4.47 2z58B1 HIS 64 HB2 0.03 -0.01 0.02 -0.04 3.26 3.26 2z58B1 HIS 64 HB3 0.02 0.02 0.07 -0.04 3.20 3.27 2z58B1 HIS 64 HD2 0.03 0.02 -0.09 -0.04 6.97 6.88 2z58B1 HIS 64 HE1 0.09 -0.02 0.02 -0.04 7.75 7.79 2z58B1 GLN 65 H 0.13 0.15 0.16 -0.55 8.47 8.36 2z58B1 GLN 65 HA 0.05 0.18 1.00 -0.75 4.36 4.83 2z58B1 GLN 65 HB2 0.04 0.02 -0.00 -0.04 2.15 2.17 2z58B1 GLN 65 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 2z58B1 GLN 65 HG2 0.02 0.18 -0.15 -0.04 2.40 2.41 2z58B1 GLN 65 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 2z58B1 GLN 65 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2z58B1 GLN 65 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 2z58B1 ALA 66 H 0.03 0.21 0.19 -0.55 8.40 8.28 2z58B1 ALA 66 HA 0.02 0.15 0.72 -0.75 4.34 4.47 2z58B1 ALA 66 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2z58B1 VAL 67 H 0.01 0.25 0.14 -0.55 8.24 8.08 2z58B1 VAL 67 HA 0.01 0.19 0.91 -0.75 4.13 4.48 2z58B1 VAL 67 HB 0.00 0.04 0.09 -0.04 2.12 2.22 2z58B1 VAL 67 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2z58B1 VAL 67 HG23 0.00 0.01 -0.07 -0.04 0.95 0.86 2z58B1 LEU 68 H 0.00 0.11 0.12 -0.55 8.37 8.06 2z58B1 LEU 68 HA 0.00 0.06 0.53 -0.75 4.35 4.19 2z58B1 LEU 68 HB2 0.00 -0.01 0.07 -0.04 1.64 1.67 2z58B1 LEU 68 HB3 0.00 0.02 0.13 -0.04 1.64 1.76 2z58B1 LEU 68 HG 0.00 -0.01 0.07 -0.04 1.64 1.66 2z58B1 LEU 68 HD13 0.00 0.00 -0.23 -0.04 0.93 0.66 2z58B1 LEU 68 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 2z58B1 LEU 69 H 0.00 0.11 0.09 -0.55 8.37 8.02 2z58B1 LEU 69 HA 0.00 0.27 0.73 -0.75 4.35 4.60 2z58B1 LEU 69 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 2z58B1 LEU 69 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 2z58B1 LEU 69 HG 0.00 0.10 -0.24 -0.04 1.64 1.46 2z58B1 LEU 69 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2z58B1 LEU 69 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83