============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 18 0.900 5.645 177.443-183.944 -99.200 -91.000 HIS 37 0.900 -24.744 175.369-193.669 -99.200 -91.000 HIS 40 0.900 -19.096 167.934-192.720 -99.200 -91.000 HIS 41 0.900 -21.467 172.589-187.026 -99.200 -91.000 TYR 47 0.840 -34.188 176.128-193.934 -99.200 -91.000 TYR 48 0.840 -26.319 169.204-191.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4n01 ALA 1 HA 0.00 -0.08 0.22 -0.75 4.34 3.72 2z4n01 ALA 1 HB3 0.00 -0.01 0.01 -0.04 1.41 1.36 2z4n01 VAL 2 H 0.00 0.19 0.13 -0.55 8.24 8.01 2z4n01 VAL 2 HA 0.00 0.16 0.79 -0.75 4.13 4.32 2z4n01 VAL 2 HB 0.00 0.04 -0.06 -0.04 2.12 2.06 2z4n01 VAL 2 HG13 0.00 -0.03 0.10 -0.04 0.97 1.00 2z4n01 VAL 2 HG23 0.00 0.03 -0.26 -0.04 0.95 0.68 2z4n01 GLN 3 H 0.00 0.12 0.14 -0.55 8.47 8.18 2z4n01 GLN 3 HA 0.00 0.06 0.53 -0.75 4.36 4.20 2z4n01 GLN 3 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 2z4n01 GLN 3 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2z4n01 GLN 3 HG2 0.00 0.00 0.12 -0.04 2.40 2.48 2z4n01 GLN 3 HG3 0.00 -0.02 0.04 -0.04 2.39 2.37 2z4n01 GLN 3 HE21 0.00 -0.00 0.05 -0.04 6.97 6.97 2z4n01 GLN 3 HE22 0.00 -0.00 0.04 -0.04 7.69 7.69 2z4n01 GLN 4 H 0.00 0.11 0.21 -0.55 8.47 8.24 2z4n01 GLN 4 HA 0.00 0.21 0.74 -0.75 4.36 4.56 2z4n01 GLN 4 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2z4n01 GLN 4 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 2z4n01 GLN 4 HG2 0.00 -0.01 0.10 -0.04 2.40 2.45 2z4n01 GLN 4 HG3 0.00 0.05 -0.01 -0.04 2.39 2.40 2z4n01 GLN 4 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2z4n01 GLN 4 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2z4n01 ASN 5 H 0.00 0.12 -0.01 -0.55 8.53 8.10 2z4n01 ASN 5 HA 0.00 0.14 0.61 -0.75 4.76 4.76 2z4n01 ASN 5 HB2 0.00 -0.08 -0.15 -0.04 2.88 2.62 2z4n01 ASN 5 HB3 0.00 0.02 -0.17 -0.04 2.79 2.60 2z4n01 ASN 5 HD21 0.00 0.00 0.06 -0.04 7.03 7.05 2z4n01 ASN 5 HD22 0.00 -0.13 0.13 -0.04 7.74 7.70 2z4n01 LYS 6 H 0.00 0.15 0.06 -0.55 8.42 8.07 2z4n01 LYS 6 HA 0.00 0.13 0.48 -0.75 4.32 4.18 2z4n01 LYS 6 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 2z4n01 LYS 6 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 2z4n01 LYS 6 HG2 -0.00 0.03 -0.31 -0.04 1.46 1.14 2z4n01 LYS 6 HG3 0.00 0.05 -0.05 -0.04 1.46 1.42 2z4n01 LYS 6 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2z4n01 LYS 6 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 2z4n01 LYS 6 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.88 2z4n01 LYS 6 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 2z4n01 PRO 7 HA 0.00 -0.05 0.40 -0.51 4.44 4.28 2z4n01 PRO 7 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 2z4n01 PRO 7 HB3 0.00 0.00 0.04 -0.04 2.02 2.03 2z4n01 PRO 7 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2z4n01 PRO 7 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2z4n01 PRO 7 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2z4n01 PRO 7 HD3 0.00 0.41 0.46 -0.04 3.65 4.48 2z4n01 THR 8 H -0.00 0.06 0.20 -0.55 8.28 7.99 2z4n01 THR 8 HA -0.00 0.15 0.44 -0.75 4.39 4.23 2z4n01 THR 8 HB -0.00 0.13 0.18 -0.04 4.32 4.59 2z4n01 THR 8 HG23 -0.00 -0.07 0.07 -0.04 1.22 1.18 2z4n01 ARG 9 H -0.00 0.19 0.18 -0.55 8.46 8.28 2z4n01 ARG 9 HA -0.00 0.12 0.35 -0.75 4.34 4.06 2z4n01 ARG 9 HB2 -0.00 0.04 0.07 -0.04 1.90 1.96 2z4n01 ARG 9 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 2z4n01 ARG 9 HG2 -0.00 -0.18 0.13 -0.04 1.67 1.58 2z4n01 ARG 9 HG3 -0.00 0.04 -0.07 -0.04 1.67 1.59 2z4n01 ARG 9 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2z4n01 ARG 9 HD3 -0.00 0.04 0.03 -0.04 3.22 3.25 2z4n01 SER 10 H -0.00 0.00 -0.43 -0.55 8.46 7.49 2z4n01 SER 10 HA -0.01 0.09 0.36 -0.75 4.49 4.18 2z4n01 SER 10 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 2z4n01 SER 10 HB3 -0.00 -0.10 0.09 -0.04 3.93 3.87 2z4n01 LYS 11 H -0.00 0.06 -0.06 -0.55 8.42 7.86 2z4n01 LYS 11 HA -0.00 0.02 0.29 -0.75 4.32 3.87 2z4n01 LYS 11 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.87 2z4n01 LYS 11 HB3 -0.00 0.12 0.01 -0.04 1.79 1.87 2z4n01 LYS 11 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 2z4n01 LYS 11 HG3 0.00 0.05 -0.20 -0.04 1.46 1.27 2z4n01 LYS 11 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 2z4n01 LYS 11 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 2z4n01 LYS 11 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.94 2z4n01 LYS 11 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2z4n01 ARG 12 H -0.00 0.31 -0.66 -0.55 8.46 7.55 2z4n01 ARG 12 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 2z4n01 ARG 12 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.87 2z4n01 ARG 12 HB3 -0.00 0.37 0.23 -0.04 1.80 2.36 2z4n01 ARG 12 HG2 -0.00 -0.02 -0.19 -0.04 1.67 1.41 2z4n01 ARG 12 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.59 2z4n01 ARG 12 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2z4n01 ARG 12 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2z4n01 GLY 13 H -0.01 0.43 0.10 -0.55 8.43 8.40 2z4n01 GLY 13 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 2z4n01 GLY 13 HA3 -0.02 0.04 0.33 -0.51 4.01 3.86 2z4n01 MET 14 H -0.02 0.35 -0.23 -0.55 8.47 8.02 2z4n01 MET 14 HA -0.04 -0.03 0.33 -0.75 4.52 4.01 2z4n01 MET 14 HB2 -0.01 0.20 0.05 -0.04 2.15 2.36 2z4n01 MET 14 HB3 -0.01 -0.05 0.08 -0.04 2.03 2.01 2z4n01 MET 14 HG2 -0.02 -0.04 -0.01 -0.04 2.63 2.53 2z4n01 MET 14 HG3 -0.01 0.09 -0.15 -0.04 2.56 2.45 2z4n01 MET 14 HE3 -0.00 -0.02 -0.16 -0.04 2.10 1.87 2z4n01 ARG 15 H -0.01 0.66 -0.54 -0.55 8.46 8.02 2z4n01 ARG 15 HA 0.02 0.03 0.68 -0.75 4.34 4.33 2z4n01 ARG 15 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 2z4n01 ARG 15 HB3 0.01 0.05 0.16 -0.04 1.80 1.98 2z4n01 ARG 15 HG2 0.02 -0.02 -0.04 -0.04 1.67 1.59 2z4n01 ARG 15 HG3 0.02 -0.04 0.06 -0.04 1.67 1.68 2z4n01 ARG 15 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2z4n01 ARG 15 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2z4n01 ARG 16 H -0.01 0.38 0.15 -0.55 8.46 8.42 2z4n01 ARG 16 HA 0.01 0.05 0.50 -0.75 4.34 4.14 2z4n01 ARG 16 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 2z4n01 ARG 16 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.87 2z4n01 ARG 16 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2z4n01 ARG 16 HG3 0.00 0.00 -0.01 -0.04 1.67 1.62 2z4n01 ARG 16 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.01 2z4n01 ARG 16 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2z4n01 SER 17 H -0.07 0.21 -0.90 -0.55 8.46 7.15 2z4n01 SER 17 HA -0.11 0.02 0.31 -0.75 4.49 3.95 2z4n01 SER 17 HB2 -0.42 -0.05 0.02 -0.04 3.95 3.46 2z4n01 SER 17 HB3 -0.18 0.01 0.06 -0.04 3.93 3.77 2z4n01 HIS 18 H -0.40 0.20 -0.00 -0.55 8.41 7.67 2z4n01 HIS 18 HA -0.00 0.05 0.40 -0.75 4.63 4.33 2z4n01 HIS 18 HB2 -0.00 0.05 -0.01 -0.04 3.26 3.26 2z4n01 HIS 18 HB3 -0.00 0.00 0.12 -0.04 3.20 3.28 2z4n01 HIS 18 HD2 -0.00 0.09 0.09 -0.04 6.97 7.10 2z4n01 HIS 18 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70 2z4n01 ASP 19 H 0.02 0.05 -1.08 -0.55 8.40 6.83 2z4n01 ASP 19 HA 0.04 0.03 0.38 -0.75 4.63 4.33 2z4n01 ASP 19 HB2 0.01 0.11 0.12 -0.04 2.71 2.91 2z4n01 ASP 19 HB3 0.01 -0.06 0.12 -0.04 2.70 2.73 2z4n01 ALA 20 H 0.01 0.15 -0.70 -0.55 8.40 7.32 2z4n01 ALA 20 HA 0.00 -0.02 0.45 -0.75 4.34 4.01 2z4n01 ALA 20 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2z4n01 LEU 21 H 0.00 0.02 0.17 -0.55 8.37 8.02 2z4n01 LEU 21 HA 0.01 0.18 0.75 -0.75 4.35 4.53 2z4n01 LEU 21 HB2 0.00 -0.06 0.15 -0.04 1.64 1.69 2z4n01 LEU 21 HB3 0.00 0.12 0.08 -0.04 1.64 1.80 2z4n01 LEU 21 HG 0.01 0.05 0.01 -0.04 1.64 1.66 2z4n01 LEU 21 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2z4n01 LEU 21 HD23 0.01 0.02 0.10 -0.04 0.89 0.98 2z4n01 THR 22 H 0.01 0.13 0.18 -0.55 8.28 8.06 2z4n01 THR 22 HA 0.01 0.18 0.88 -0.75 4.39 4.70 2z4n01 THR 22 HB 0.01 0.06 -0.01 -0.04 4.32 4.34 2z4n01 THR 22 HG23 0.00 0.05 -0.07 -0.04 1.22 1.17 2z4n01 ALA 23 H 0.00 0.06 0.08 -0.55 8.40 8.00 2z4n01 ALA 23 HA 0.00 0.21 0.66 -0.75 4.34 4.46 2z4n01 ALA 23 HB3 0.00 -0.00 0.20 -0.04 1.41 1.57 2z4n01 VAL 24 H 0.00 -0.19 0.24 -0.55 8.24 7.75 2z4n01 VAL 24 HA 0.00 0.24 0.62 -0.75 4.13 4.24 2z4n01 VAL 24 HB 0.01 0.05 0.01 -0.04 2.12 2.14 2z4n01 VAL 24 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 2z4n01 VAL 24 HG23 0.01 -0.10 -0.08 -0.04 0.95 0.74 2z4n01 THR 25 H 0.00 -0.18 0.20 -0.55 8.28 7.76 2z4n01 THR 25 HA 0.00 -0.02 0.36 -0.75 4.39 3.98 2z4n01 THR 25 HB 0.00 -0.02 0.20 -0.04 4.32 4.46 2z4n01 THR 25 HG23 -0.00 -0.03 -0.24 -0.04 1.22 0.90 2z4n01 SER 26 H 0.01 -0.16 -0.35 -0.55 8.46 7.41 2z4n01 SER 26 HA 0.01 -0.11 0.31 -0.75 4.49 3.95 2z4n01 SER 26 HB2 0.01 -0.10 -0.07 -0.04 3.95 3.75 2z4n01 SER 26 HB3 0.01 0.33 0.01 -0.04 3.93 4.24 2z4n01 LEU 27 H 0.01 0.00 0.02 -0.55 8.37 7.86 2z4n01 LEU 27 HA 0.00 0.17 0.72 -0.75 4.35 4.48 2z4n01 LEU 27 HB2 0.01 -0.06 0.21 -0.04 1.64 1.77 2z4n01 LEU 27 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 2z4n01 LEU 27 HG 0.01 -0.08 -0.03 -0.04 1.64 1.50 2z4n01 LEU 27 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2z4n01 LEU 27 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 2z4n01 SER 28 H -0.01 0.50 0.21 -0.55 8.46 8.61 2z4n01 SER 28 HA 0.05 0.10 0.66 -0.75 4.49 4.54 2z4n01 SER 28 HB2 -0.04 -0.02 -0.34 -0.04 3.95 3.51 2z4n01 SER 28 HB3 -0.25 0.07 -0.24 -0.04 3.93 3.47 2z4n01 VAL 29 H 0.12 0.21 0.14 -0.55 8.24 8.16 2z4n01 VAL 29 HA 0.18 0.35 1.00 -0.75 4.13 4.90 2z4n01 VAL 29 HB 0.06 -0.04 -0.08 -0.04 2.12 2.02 2z4n01 VAL 29 HG13 0.04 -0.02 0.04 -0.04 0.97 1.00 2z4n01 VAL 29 HG23 0.01 0.08 -0.19 -0.04 0.95 0.81 2z4n01 ASP 30 H -0.08 0.35 0.21 -0.55 8.40 8.33 2z4n01 ASP 30 HA -0.02 0.04 0.46 -0.75 4.63 4.36 2z4n01 ASP 30 HB2 -0.41 0.01 0.18 -0.04 2.71 2.45 2z4n01 ASP 30 HB3 -0.16 0.20 0.24 -0.04 2.70 2.93 2z4n01 LYS 31 H -0.02 0.01 0.28 -0.55 8.42 8.13 2z4n01 LYS 31 HA -0.01 0.24 0.69 -0.75 4.32 4.49 2z4n01 LYS 31 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 2z4n01 LYS 31 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 2z4n01 LYS 31 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2z4n01 LYS 31 HG3 -0.00 0.11 -0.01 -0.04 1.46 1.51 2z4n01 LYS 31 HD2 -0.02 -0.14 0.29 -0.04 1.69 1.78 2z4n01 LYS 31 HD3 -0.03 -0.02 0.08 -0.04 1.68 1.68 2z4n01 LYS 31 HE2 -0.01 0.09 0.03 -0.04 2.99 3.06 2z4n01 LYS 31 HE3 -0.06 -0.05 0.07 -0.04 2.99 2.90 2z4n01 THR 32 H 0.02 -0.03 0.19 -0.55 8.28 7.91 2z4n01 THR 32 HA 0.03 0.11 0.44 -0.75 4.39 4.22 2z4n01 THR 32 HB 0.25 0.01 0.05 -0.04 4.32 4.59 2z4n01 THR 32 HG23 0.18 0.03 -0.02 -0.04 1.22 1.36 2z4n01 SER 33 H -0.09 0.06 -0.22 -0.55 8.46 7.67 2z4n01 SER 33 HA -0.13 0.24 0.70 -0.75 4.49 4.55 2z4n01 SER 33 HB2 -0.36 -0.00 0.00 -0.04 3.95 3.56 2z4n01 SER 33 HB3 -0.50 0.14 -0.13 -0.04 3.93 3.41 2z4n01 GLY 34 H -0.10 0.19 0.05 -0.55 8.43 8.03 2z4n01 GLY 34 HA2 -0.04 0.21 0.31 -0.51 4.01 3.98 2z4n01 GLY 34 HA3 -0.05 0.03 0.34 -0.51 4.01 3.82 2z4n01 GLU 35 H -0.16 0.11 -1.32 -0.55 8.60 6.69 2z4n01 GLU 35 HA -0.07 0.01 0.34 -0.75 4.29 3.81 2z4n01 GLU 35 HB2 -0.23 0.01 0.14 -0.04 2.09 1.97 2z4n01 GLU 35 HB3 -0.11 -0.03 -0.02 -0.04 1.99 1.78 2z4n01 GLU 35 HG2 -0.38 -0.01 -0.06 -0.04 2.34 1.85 2z4n01 GLU 35 HG3 -0.24 -0.07 -0.02 -0.04 2.34 1.97 2z4n01 LYS 36 H 0.01 0.12 0.22 -0.55 8.42 8.21 2z4n01 LYS 36 HA 0.10 0.18 0.66 -0.75 4.32 4.51 2z4n01 LYS 36 HB2 0.02 0.00 0.24 -0.04 1.87 2.10 2z4n01 LYS 36 HB3 0.04 -0.03 0.30 -0.04 1.79 2.05 2z4n01 LYS 36 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 2z4n01 LYS 36 HG3 0.04 0.04 0.04 -0.04 1.46 1.53 2z4n01 LYS 36 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 2z4n01 LYS 36 HD3 0.01 0.03 0.06 -0.04 1.68 1.73 2z4n01 LYS 36 HE2 0.01 -0.01 0.08 -0.04 2.99 3.03 2z4n01 LYS 36 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2z4n01 HIS 37 H 0.50 0.48 0.20 -0.55 8.41 9.03 2z4n01 HIS 37 HA 0.03 0.12 0.89 -0.75 4.63 4.92 2z4n01 HIS 37 HB2 0.06 0.30 0.13 -0.04 3.26 3.71 2z4n01 HIS 37 HB3 0.05 -0.31 -0.05 -0.04 3.20 2.85 2z4n01 HIS 37 HD2 0.21 0.15 -0.37 -0.04 6.97 6.92 2z4n01 HIS 37 HE1 0.07 -0.07 -0.56 -0.04 7.75 7.15 2z4n01 LEU 38 H 0.05 0.18 0.17 -0.55 8.37 8.22 2z4n01 LEU 38 HA 0.00 -0.01 0.48 -0.75 4.35 4.06 2z4n01 LEU 38 HB2 0.03 0.00 0.15 -0.04 1.64 1.78 2z4n01 LEU 38 HB3 0.41 0.07 -0.07 -0.04 1.64 2.01 2z4n01 LEU 38 HG 0.07 -0.03 0.06 -0.04 1.64 1.70 2z4n01 LEU 38 HD13 0.17 0.00 -0.00 -0.04 0.93 1.07 2z4n01 LEU 38 HD23 0.10 -0.04 0.09 -0.04 0.89 0.99 2z4n01 ARG 39 H -0.00 0.12 0.15 -0.55 8.46 8.18 2z4n01 ARG 39 HA -0.06 0.01 0.41 -0.75 4.34 3.94 2z4n01 ARG 39 HB2 -0.00 0.01 0.17 -0.04 1.90 2.03 2z4n01 ARG 39 HB3 0.10 0.01 -0.04 -0.04 1.80 1.83 2z4n01 ARG 39 HG2 -0.00 -0.11 -0.24 -0.04 1.67 1.27 2z4n01 ARG 39 HG3 0.02 0.19 0.04 -0.04 1.67 1.88 2z4n01 ARG 39 HD2 0.12 -0.03 -0.02 -0.04 3.22 3.26 2z4n01 ARG 39 HD3 0.06 -0.12 -0.01 -0.04 3.22 3.10 2z4n01 HIS 40 H 0.08 0.11 0.13 -0.55 8.41 8.18 2z4n01 HIS 40 HA 0.25 -0.04 0.31 -0.75 4.63 4.39 2z4n01 HIS 40 HB2 -0.21 0.33 -0.10 -0.04 3.26 3.24 2z4n01 HIS 40 HB3 -0.09 -0.03 0.19 -0.04 3.20 3.23 2z4n01 HIS 40 HD2 0.03 -0.01 0.03 -0.04 6.97 6.97 2z4n01 HIS 40 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2z4n01 HIS 41 H 0.18 0.42 -0.29 -0.55 8.41 8.16 2z4n01 HIS 41 HA -0.96 -0.01 0.43 -0.75 4.63 3.34 2z4n01 HIS 41 HB2 -0.17 -0.06 0.04 -0.04 3.26 3.02 2z4n01 HIS 41 HB3 -0.15 0.14 -0.04 -0.04 3.20 3.11 2z4n01 HIS 41 HD2 -0.06 0.07 -0.35 -0.04 6.97 6.59 2z4n01 HIS 41 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.60 2z4n01 ILE 42 H -0.31 0.07 0.11 -0.55 8.25 7.57 2z4n01 ILE 42 HA 0.01 0.17 0.43 -0.75 4.18 4.03 2z4n01 ILE 42 HB -0.10 -0.02 -0.01 -0.04 1.89 1.71 2z4n01 ILE 42 HG12 -0.11 -0.06 0.10 -0.04 1.49 1.38 2z4n01 ILE 42 HG13 -0.05 0.01 0.03 -0.04 1.21 1.16 2z4n01 ILE 42 HG23 0.00 0.07 -0.07 -0.04 0.93 0.90 2z4n01 ILE 42 HD13 -0.03 0.00 0.03 -0.04 0.88 0.84 2z4n01 THR 43 H 0.12 0.40 0.10 -0.55 8.28 8.35 2z4n01 THR 43 HA 0.17 0.22 0.68 -0.75 4.39 4.72 2z4n01 THR 43 HB -0.01 -0.10 0.08 -0.04 4.32 4.25 2z4n01 THR 43 HG23 -0.16 0.09 -0.42 -0.04 1.22 0.69 2z4n01 ALA 44 H 0.04 0.11 0.06 -0.55 8.40 8.06 2z4n01 ALA 44 HA 0.02 0.17 0.41 -0.75 4.34 4.20 2z4n01 ALA 44 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2z4n01 ASP 45 H 0.11 -0.14 -0.63 -0.55 8.40 7.20 2z4n01 ASP 45 HA 0.07 0.24 0.47 -0.75 4.63 4.66 2z4n01 ASP 45 HB2 0.15 -0.01 0.16 -0.04 2.71 2.97 2z4n01 ASP 45 HB3 0.06 0.18 0.03 -0.04 2.70 2.93 2z4n01 GLY 46 H 0.07 0.24 -0.01 -0.55 8.43 8.18 2z4n01 GLY 46 HA2 0.02 0.02 0.42 -0.51 4.01 3.96 2z4n01 GLY 46 HA3 -0.01 0.35 0.49 -0.51 4.01 4.33 2z4n01 TYR 47 H 0.34 -0.13 -0.53 -0.55 8.29 7.42 2z4n01 TYR 47 HA 0.03 0.23 0.53 -0.75 4.56 4.60 2z4n01 TYR 47 HB2 -0.04 -0.17 0.01 -0.04 3.06 2.82 2z4n01 TYR 47 HB3 -0.04 -0.03 0.14 -0.04 2.98 3.01 2z4n01 TYR 47 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.99 2z4n01 TYR 47 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 2z4n01 TYR 48 H 0.19 0.39 0.04 -0.55 8.29 8.36 2z4n01 TYR 48 HA 0.07 0.08 0.18 -0.75 4.56 4.14 2z4n01 TYR 48 HB2 0.08 0.20 -0.06 -0.04 3.06 3.24 2z4n01 TYR 48 HB3 0.04 0.05 -0.14 -0.04 2.98 2.89 2z4n01 TYR 48 HD2 0.15 0.04 -0.15 -0.04 7.15 7.15 2z4n01 TYR 48 HE2 0.05 -0.04 -0.16 -0.04 6.85 6.66 2z4n01 ARG 49 H -1.00 0.18 -0.02 -0.55 8.46 7.06 2z4n01 ARG 49 HA -0.26 0.05 0.46 -0.75 4.34 3.84 2z4n01 ARG 49 HB2 -0.44 0.01 0.16 -0.04 1.90 1.58 2z4n01 ARG 49 HB3 -0.29 0.02 0.12 -0.04 1.80 1.62 2z4n01 ARG 49 HG2 -0.64 0.01 -0.00 -0.04 1.67 1.00 2z4n01 ARG 49 HG3 -2.17 -0.01 0.02 -0.04 1.67 -0.53 2z4n01 ARG 49 HD2 -0.29 0.04 0.01 -0.04 3.22 2.93 2z4n01 ARG 49 HD3 -0.28 0.00 0.02 -0.04 3.22 2.92 2z4n01 GLY 50 H -0.03 0.42 0.33 -0.55 8.43 8.61 2z4n01 GLY 50 HA2 0.03 -0.13 0.41 -0.51 4.01 3.81 2z4n01 GLY 50 HA3 -0.02 0.08 0.55 -0.51 4.01 4.11 2z4n01 ARG 51 H -0.01 0.07 0.14 -0.55 8.46 8.10 2z4n01 ARG 51 HA -0.05 0.04 0.29 -0.75 4.34 3.86 2z4n01 ARG 51 HB2 -0.05 -0.14 0.07 -0.04 1.90 1.74 2z4n01 ARG 51 HB3 -0.04 0.02 0.07 -0.04 1.80 1.81 2z4n01 ARG 51 HG2 -0.03 0.07 -1.21 -0.04 1.67 0.46 2z4n01 ARG 51 HG3 -0.02 -0.02 -0.20 -0.04 1.67 1.39 2z4n01 ARG 51 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2z4n01 ARG 51 HD3 -0.03 -0.12 0.05 -0.04 3.22 3.08 2z4n01 LYS 52 H -0.11 0.09 -0.05 -0.55 8.42 7.80 2z4n01 LYS 52 HA -0.37 0.11 0.37 -0.75 4.32 3.68 2z4n01 LYS 52 HB2 -0.81 0.08 -0.19 -0.04 1.87 0.92 2z4n01 LYS 52 HB3 -0.29 -0.09 -0.02 -0.04 1.79 1.35 2z4n01 LYS 52 HG2 -0.30 0.20 -0.32 -0.04 1.46 1.00 2z4n01 LYS 52 HG3 -1.06 -0.00 -0.11 -0.04 1.46 0.24 2z4n01 LYS 52 HD2 -0.28 -0.05 -0.07 -0.04 1.69 1.25 2z4n01 LYS 52 HD3 -0.16 -0.07 -0.08 -0.04 1.68 1.33 2z4n01 LYS 52 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 2z4n01 LYS 52 HE3 -0.00 -0.10 -0.04 -0.04 2.99 2.81 2z4n01 VAL 53 H -0.05 0.29 0.20 -0.55 8.24 8.13 2z4n01 VAL 53 HA -0.04 0.02 0.66 -0.75 4.13 4.02 2z4n01 VAL 53 HB 0.00 0.01 -0.01 -0.04 2.12 2.08 2z4n01 VAL 53 HG13 0.01 -0.02 0.03 -0.04 0.97 0.94 2z4n01 VAL 53 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 2z4n01 ILE 54 H -0.02 0.02 0.12 -0.55 8.25 7.82 2z4n01 ILE 54 HA -0.01 -0.09 0.43 -0.75 4.18 3.76 2z4n01 ILE 54 HB -0.01 0.18 0.25 -0.04 1.89 2.27 2z4n01 ILE 54 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 2z4n01 ILE 54 HG13 -0.01 -0.21 -0.49 -0.04 1.21 0.47 2z4n01 ILE 54 HG23 -0.00 0.05 -0.01 -0.04 0.93 0.92 2z4n01 ILE 54 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 2z4n01 ALA 55 H -0.01 0.02 0.11 -0.55 8.40 7.97 2z4n01 ALA 55 HA -0.02 0.09 0.33 -0.75 4.34 3.98 2z4n01 ALA 55 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 2z4n01 LYS 56 H 0.00 0.09 0.03 -0.55 8.42 7.99 2z4n01 LYS 56 HA 0.02 0.05 0.16 -0.75 4.32 3.80 2z4n01 LYS 56 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 2z4n01 LYS 56 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2z4n01 LYS 56 HG2 0.00 -0.00 -0.12 -0.04 1.46 1.30 2z4n01 LYS 56 HG3 0.00 -0.21 -0.68 -0.04 1.46 0.53 2z4n01 LYS 56 HD2 0.00 -0.04 -0.15 -0.04 1.69 1.46 2z4n01 LYS 56 HD3 0.01 0.17 -0.04 -0.04 1.68 1.78 2z4n01 LYS 56 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2z4n01 LYS 56 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93