============================================================================= 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 11 0.900 107.306 169.725 -50.376 -99.200 -91.000 HIS 13 0.900 110.816 159.325 -47.660 -99.200 -91.000 TYR 22 0.840 109.204 163.022 -67.871 -99.200 -91.000 PHE 62 1.000 119.494 153.956 -67.532 -99.200 -91.000 TYR 85 0.840 102.872 138.546 -86.068 -99.200 -91.000 HIS 90 0.900 105.301 147.739 -82.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4mM1 ALA 1 HA -0.00 -0.09 0.13 -0.75 4.34 3.63 2z4mM1 ALA 1 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.32 2z4mM1 ARG 2 H -0.01 0.03 0.01 -0.55 8.46 7.93 2z4mM1 ARG 2 HA -0.04 0.15 0.03 -0.75 4.34 3.73 2z4mM1 ARG 2 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 2z4mM1 ARG 2 HB3 -0.02 0.06 -0.23 -0.04 1.80 1.56 2z4mM1 ARG 2 HG2 -0.02 0.09 -0.02 -0.04 1.67 1.68 2z4mM1 ARG 2 HG3 -0.04 -0.38 0.08 -0.04 1.67 1.29 2z4mM1 ARG 2 HD2 -0.02 -0.02 0.07 -0.04 3.22 3.21 2z4mM1 ARG 2 HD3 -0.03 0.28 -0.02 -0.04 3.22 3.41 2z4mM1 ILE 3 H -0.02 0.03 -0.24 -0.55 8.25 7.48 2z4mM1 ILE 3 HA -0.01 -0.02 0.29 -0.75 4.18 3.69 2z4mM1 ILE 3 HB -0.03 0.06 0.23 -0.04 1.89 2.10 2z4mM1 ILE 3 HG12 -0.01 -0.09 -0.10 -0.04 1.49 1.25 2z4mM1 ILE 3 HG13 -0.02 0.01 -0.73 -0.04 1.21 0.43 2z4mM1 ILE 3 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2z4mM1 ILE 3 HD13 -0.01 0.04 -0.06 -0.04 0.88 0.80 2z4mM1 ALA 4 H -0.05 0.52 0.42 -0.55 8.40 8.74 2z4mM1 ALA 4 HA -0.03 0.19 0.79 -0.75 4.34 4.54 2z4mM1 ALA 4 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.33 2z4mM1 GLY 5 H -0.07 0.66 -0.03 -0.55 8.43 8.45 2z4mM1 GLY 5 HA2 -0.04 -0.07 0.27 -0.51 4.01 3.66 2z4mM1 GLY 5 HA3 -0.06 0.12 0.65 -0.51 4.01 4.20 2z4mM1 ILE 6 H -0.04 0.10 0.06 -0.55 8.25 7.83 2z4mM1 ILE 6 HA -0.03 0.00 0.36 -0.75 4.18 3.76 2z4mM1 ILE 6 HB -0.10 0.08 0.21 -0.04 1.89 2.04 2z4mM1 ILE 6 HG12 -0.01 0.01 0.00 -0.04 1.49 1.45 2z4mM1 ILE 6 HG13 -0.03 -0.13 -0.26 -0.04 1.21 0.75 2z4mM1 ILE 6 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 2z4mM1 ILE 6 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2z4mM1 ASN 7 H -0.17 0.51 0.49 -0.55 8.53 8.80 2z4mM1 ASN 7 HA -0.08 -0.12 0.35 -0.75 4.76 4.15 2z4mM1 ASN 7 HB2 -0.16 -0.00 0.16 -0.04 2.88 2.84 2z4mM1 ASN 7 HB3 -0.12 -0.01 -0.02 -0.04 2.79 2.59 2z4mM1 ASN 7 HD21 -1.43 -0.11 0.16 -0.04 7.03 5.61 2z4mM1 ASN 7 HD22 -0.37 -0.08 0.06 -0.04 7.74 7.30 2z4mM1 ILE 8 H -0.03 -0.03 0.04 -0.55 8.25 7.69 2z4mM1 ILE 8 HA -0.01 0.61 0.92 -0.75 4.18 4.94 2z4mM1 ILE 8 HB 0.00 0.00 0.07 -0.04 1.89 1.92 2z4mM1 ILE 8 HG12 -0.01 0.02 0.01 -0.04 1.49 1.47 2z4mM1 ILE 8 HG13 -0.01 -0.09 0.09 -0.04 1.21 1.17 2z4mM1 ILE 8 HG23 -0.01 0.07 -0.33 -0.04 0.93 0.61 2z4mM1 ILE 8 HD13 0.00 -0.03 0.02 -0.04 0.88 0.83 2z4mM1 PRO 9 HA 0.01 -0.03 0.49 -0.51 4.44 4.41 2z4mM1 PRO 9 HB2 0.02 -0.09 -0.06 -0.04 2.28 2.12 2z4mM1 PRO 9 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2z4mM1 PRO 9 HG2 0.01 -0.00 -0.04 -0.04 2.03 1.96 2z4mM1 PRO 9 HG3 0.00 0.09 -0.15 -0.04 2.03 1.92 2z4mM1 PRO 9 HD2 -0.01 0.45 -0.06 -0.04 3.68 4.01 2z4mM1 PRO 9 HD3 -0.02 -0.03 -0.29 -0.04 3.65 3.27 2z4mM1 ASP 10 H 0.05 0.19 0.24 -0.55 8.40 8.33 2z4mM1 ASP 10 HA 0.10 0.10 0.69 -0.75 4.63 4.78 2z4mM1 ASP 10 HB2 0.19 -0.01 0.02 -0.04 2.71 2.86 2z4mM1 ASP 10 HB3 0.35 -0.09 0.03 -0.04 2.70 2.96 2z4mM1 HIS 11 H 0.08 0.04 0.06 -0.55 8.41 8.04 2z4mM1 HIS 11 HA 0.02 -0.02 0.39 -0.75 4.63 4.27 2z4mM1 HIS 11 HB2 0.00 0.26 0.38 -0.04 3.26 3.86 2z4mM1 HIS 11 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 2z4mM1 HIS 11 HD2 0.01 -0.00 -0.02 -0.04 6.97 6.91 2z4mM1 HIS 11 HE1 0.00 0.06 -0.06 -0.04 7.75 7.71 2z4mM1 LYS 12 H 0.11 0.55 -0.10 -0.55 8.42 8.43 2z4mM1 LYS 12 HA -0.02 -0.01 0.36 -0.75 4.32 3.90 2z4mM1 LYS 12 HB2 0.03 0.01 -0.05 -0.04 1.87 1.81 2z4mM1 LYS 12 HB3 -0.01 -0.03 -0.12 -0.04 1.79 1.59 2z4mM1 LYS 12 HG2 0.00 0.03 0.09 -0.04 1.46 1.55 2z4mM1 LYS 12 HG3 -0.01 0.05 -0.00 -0.04 1.46 1.45 2z4mM1 LYS 12 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 2z4mM1 LYS 12 HD3 -0.09 -0.04 0.04 -0.04 1.68 1.54 2z4mM1 LYS 12 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.89 2z4mM1 LYS 12 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 2z4mM1 HIS 13 H -0.13 0.04 0.15 -0.55 8.41 7.92 2z4mM1 HIS 13 HA 0.01 0.26 0.25 -0.75 4.63 4.40 2z4mM1 HIS 13 HB2 0.01 -0.24 0.09 -0.04 3.26 3.08 2z4mM1 HIS 13 HB3 0.01 0.40 0.18 -0.04 3.20 3.75 2z4mM1 HIS 13 HD2 0.02 0.12 0.07 -0.04 6.97 7.12 2z4mM1 HIS 13 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 2z4mM1 ALA 14 H 0.07 0.62 0.19 -0.55 8.40 8.74 2z4mM1 ALA 14 HA 0.05 0.01 0.40 -0.75 4.34 4.04 2z4mM1 ALA 14 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2z4mM1 VAL 15 H 0.08 0.17 -0.16 -0.55 8.24 7.78 2z4mM1 VAL 15 HA 0.04 0.18 0.32 -0.75 4.13 3.91 2z4mM1 VAL 15 HB 0.06 -0.02 -0.03 -0.04 2.12 2.10 2z4mM1 VAL 15 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 2z4mM1 VAL 15 HG23 0.06 0.03 0.10 -0.04 0.95 1.09 2z4mM1 ILE 16 H 0.08 0.07 -0.12 -0.55 8.25 7.73 2z4mM1 ILE 16 HA 0.03 0.03 0.29 -0.75 4.18 3.78 2z4mM1 ILE 16 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 2z4mM1 ILE 16 HG12 -0.01 0.06 -0.16 -0.04 1.49 1.34 2z4mM1 ILE 16 HG13 -0.00 -0.00 0.06 -0.04 1.21 1.22 2z4mM1 ILE 16 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2z4mM1 ILE 16 HD13 -0.05 -0.01 -0.00 -0.04 0.88 0.78 2z4mM1 ALA 17 H 0.05 0.48 -0.63 -0.55 8.40 7.75 2z4mM1 ALA 17 HA 0.02 0.03 0.49 -0.75 4.34 4.13 2z4mM1 ALA 17 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 2z4mM1 LEU 18 H 0.03 0.54 -0.07 -0.55 8.37 8.33 2z4mM1 LEU 18 HA 0.01 0.04 0.40 -0.75 4.35 4.05 2z4mM1 LEU 18 HB2 0.03 0.12 0.24 -0.04 1.64 1.99 2z4mM1 LEU 18 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 2z4mM1 LEU 18 HG 0.02 0.02 0.10 -0.04 1.64 1.74 2z4mM1 LEU 18 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 2z4mM1 LEU 18 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2z4mM1 THR 19 H 0.03 0.34 -0.41 -0.55 8.28 7.70 2z4mM1 THR 19 HA 0.04 0.10 0.25 -0.75 4.39 4.03 2z4mM1 THR 19 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 2z4mM1 THR 19 HG23 0.03 0.03 -0.19 -0.04 1.22 1.06 2z4mM1 SER 20 H 0.03 0.41 -0.62 -0.55 8.46 7.73 2z4mM1 SER 20 HA 0.06 -0.04 0.34 -0.75 4.49 4.10 2z4mM1 SER 20 HB2 -0.00 0.09 0.05 -0.04 3.95 4.05 2z4mM1 SER 20 HB3 0.02 -0.12 0.05 -0.04 3.93 3.84 2z4mM1 ILE 21 H 0.00 0.49 -0.28 -0.55 8.25 7.91 2z4mM1 ILE 21 HA -0.15 -0.07 0.42 -0.75 4.18 3.63 2z4mM1 ILE 21 HB 0.01 0.08 0.11 -0.04 1.89 2.06 2z4mM1 ILE 21 HG12 -0.06 -0.06 0.07 -0.04 1.49 1.39 2z4mM1 ILE 21 HG13 -0.03 0.03 0.13 -0.04 1.21 1.30 2z4mM1 ILE 21 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.62 2z4mM1 ILE 21 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 2z4mM1 TYR 22 H -0.23 0.08 0.26 -0.55 8.29 7.86 2z4mM1 TYR 22 HA -0.02 0.10 0.46 -0.75 4.56 4.34 2z4mM1 TYR 22 HB2 -0.03 -0.19 0.36 -0.04 3.06 3.15 2z4mM1 TYR 22 HB3 -0.03 0.02 0.18 -0.04 2.98 3.10 2z4mM1 TYR 22 HD2 -0.02 0.04 0.11 -0.04 7.15 7.25 2z4mM1 TYR 22 HE2 -0.01 0.01 0.07 -0.04 6.85 6.87 2z4mM1 GLY 23 H 0.08 0.25 0.45 -0.55 8.43 8.65 2z4mM1 GLY 23 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.72 2z4mM1 GLY 23 HA3 -0.08 0.19 0.95 -0.51 4.01 4.56 2z4mM1 VAL 24 H 0.06 0.50 0.28 -0.55 8.24 8.53 2z4mM1 VAL 24 HA 0.15 0.07 0.97 -0.75 4.13 4.56 2z4mM1 VAL 24 HB 0.10 -0.14 -0.13 -0.04 2.12 1.91 2z4mM1 VAL 24 HG13 0.12 0.01 -0.29 -0.04 0.97 0.76 2z4mM1 VAL 24 HG23 0.05 0.04 -0.04 -0.04 0.95 0.96 2z4mM1 GLY 25 H 0.09 0.01 0.17 -0.55 8.43 8.16 2z4mM1 GLY 25 HA2 0.05 0.36 0.92 -0.51 4.01 4.83 2z4mM1 GLY 25 HA3 0.05 0.02 0.38 -0.51 4.01 3.95 2z4mM1 LYS 26 H 0.03 0.24 0.15 -0.55 8.42 8.29 2z4mM1 LYS 26 HA 0.03 0.09 0.31 -0.75 4.32 3.99 2z4mM1 LYS 26 HB2 0.02 -0.00 0.11 -0.04 1.87 1.96 2z4mM1 LYS 26 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2z4mM1 LYS 26 HG2 0.02 0.02 0.09 -0.04 1.46 1.55 2z4mM1 LYS 26 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 2z4mM1 LYS 26 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 2z4mM1 LYS 26 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 2z4mM1 LYS 26 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2z4mM1 LYS 26 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 2z4mM1 THR 27 H 0.03 0.02 -0.44 -0.55 8.28 7.35 2z4mM1 THR 27 HA 0.01 0.16 0.55 -0.75 4.39 4.35 2z4mM1 THR 27 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 2z4mM1 THR 27 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 2z4mM1 ARG 28 H 0.05 0.03 0.05 -0.55 8.46 8.03 2z4mM1 ARG 28 HA 0.00 0.10 0.48 -0.75 4.34 4.17 2z4mM1 ARG 28 HB2 0.12 -0.12 0.21 -0.04 1.90 2.07 2z4mM1 ARG 28 HB3 0.14 0.08 0.03 -0.04 1.80 2.01 2z4mM1 ARG 28 HG2 -0.10 -0.03 0.07 -0.04 1.67 1.58 2z4mM1 ARG 28 HG3 0.19 0.10 0.08 -0.04 1.67 2.00 2z4mM1 ARG 28 HD2 0.33 0.11 -0.02 -0.04 3.22 3.59 2z4mM1 ARG 28 HD3 0.09 -0.08 0.07 -0.04 3.22 3.27 2z4mM1 SER 29 H 0.04 0.56 -0.26 -0.55 8.46 8.26 2z4mM1 SER 29 HA 0.04 0.15 0.48 -0.75 4.49 4.41 2z4mM1 SER 29 HB2 0.04 0.04 -0.25 -0.04 3.95 3.75 2z4mM1 SER 29 HB3 0.04 -0.01 -0.16 -0.04 3.93 3.75 2z4mM1 LYS 30 H 0.02 0.35 -0.22 -0.55 8.42 8.03 2z4mM1 LYS 30 HA 0.02 0.04 0.52 -0.75 4.32 4.14 2z4mM1 LYS 30 HB2 0.02 -0.06 0.15 -0.04 1.87 1.93 2z4mM1 LYS 30 HB3 0.02 0.20 0.22 -0.04 1.79 2.19 2z4mM1 LYS 30 HG2 0.01 0.02 -0.17 -0.04 1.46 1.27 2z4mM1 LYS 30 HG3 0.01 -0.08 0.08 -0.04 1.46 1.44 2z4mM1 LYS 30 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2z4mM1 LYS 30 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 2z4mM1 LYS 30 HE2 0.01 0.12 0.03 -0.04 2.99 3.11 2z4mM1 LYS 30 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2z4mM1 ALA 31 H 0.01 0.32 -0.28 -0.55 8.40 7.90 2z4mM1 ALA 31 HA -0.00 0.07 0.56 -0.75 4.34 4.22 2z4mM1 ALA 31 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2z4mM1 ILE 32 H 0.01 0.35 -0.20 -0.55 8.25 7.87 2z4mM1 ILE 32 HA 0.01 0.04 0.31 -0.75 4.18 3.78 2z4mM1 ILE 32 HB 0.03 0.10 0.12 -0.04 1.89 2.10 2z4mM1 ILE 32 HG12 0.02 -0.04 -0.21 -0.04 1.49 1.23 2z4mM1 ILE 32 HG13 0.02 -0.04 0.02 -0.04 1.21 1.16 2z4mM1 ILE 32 HG23 0.03 -0.02 0.01 -0.04 0.93 0.91 2z4mM1 ILE 32 HD13 0.04 0.03 -0.02 -0.04 0.88 0.88 2z4mM1 LEU 33 H 0.01 0.23 -0.54 -0.55 8.37 7.53 2z4mM1 LEU 33 HA 0.01 0.02 0.35 -0.75 4.35 3.98 2z4mM1 LEU 33 HB2 0.01 0.04 0.07 -0.04 1.64 1.73 2z4mM1 LEU 33 HB3 0.00 0.33 -0.06 -0.04 1.64 1.87 2z4mM1 LEU 33 HG 0.02 0.16 0.00 -0.04 1.64 1.78 2z4mM1 LEU 33 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 2z4mM1 LEU 33 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2z4mM1 ALA 34 H 0.00 0.27 -0.03 -0.55 8.40 8.09 2z4mM1 ALA 34 HA -0.00 0.02 0.40 -0.75 4.34 4.01 2z4mM1 ALA 34 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2z4mM1 ALA 35 H 0.00 0.53 -0.26 -0.55 8.40 8.13 2z4mM1 ALA 35 HA -0.00 -0.00 0.37 -0.75 4.34 3.95 2z4mM1 ALA 35 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.38 2z4mM1 ALA 36 H 0.00 0.60 -0.18 -0.55 8.40 8.28 2z4mM1 ALA 36 HA 0.00 0.02 0.51 -0.75 4.34 4.13 2z4mM1 ALA 36 HB3 0.01 -0.05 -0.04 -0.04 1.41 1.29 2z4mM1 GLY 37 H 0.00 0.59 -0.02 -0.55 8.43 8.46 2z4mM1 GLY 37 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 2z4mM1 GLY 37 HA3 -0.00 0.12 0.88 -0.51 4.01 4.50 2z4mM1 ILE 38 H -0.00 0.69 0.10 -0.55 8.25 8.50 2z4mM1 ILE 38 HA -0.00 0.11 0.89 -0.75 4.18 4.43 2z4mM1 ILE 38 HB 0.00 -0.02 0.00 -0.04 1.89 1.83 2z4mM1 ILE 38 HG12 0.00 -0.02 -0.37 -0.04 1.49 1.06 2z4mM1 ILE 38 HG13 0.00 0.03 -0.15 -0.04 1.21 1.05 2z4mM1 ILE 38 HG23 -0.00 -0.00 0.01 -0.04 0.93 0.89 2z4mM1 ILE 38 HD13 -0.00 0.11 -0.24 -0.04 0.88 0.70 2z4mM1 ALA 39 H -0.01 0.07 0.07 -0.55 8.40 7.99 2z4mM1 ALA 39 HA -0.01 0.18 0.47 -0.75 4.34 4.23 2z4mM1 ALA 39 HB3 -0.03 -0.05 0.14 -0.04 1.41 1.43 2z4mM1 GLU 40 H -0.04 0.04 0.21 -0.55 8.60 8.26 2z4mM1 GLU 40 HA -0.00 0.22 0.90 -0.75 4.29 4.65 2z4mM1 GLU 40 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 2z4mM1 GLU 40 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2z4mM1 GLU 40 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.18 2z4mM1 GLU 40 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 2z4mM1 ASP 41 H -0.12 0.05 0.18 -0.55 8.40 7.97 2z4mM1 ASP 41 HA -0.76 0.09 0.45 -0.75 4.63 3.66 2z4mM1 ASP 41 HB2 -0.14 -0.02 0.08 -0.04 2.71 2.59 2z4mM1 ASP 41 HB3 -0.25 0.07 0.07 -0.04 2.70 2.54 2z4mM1 VAL 42 H -0.07 -0.08 -0.37 -0.55 8.24 7.17 2z4mM1 VAL 42 HA -0.03 0.04 0.28 -0.75 4.13 3.66 2z4mM1 VAL 42 HB -0.01 0.11 -0.18 -0.04 2.12 2.01 2z4mM1 VAL 42 HG13 -0.02 -0.01 0.00 -0.04 0.97 0.90 2z4mM1 VAL 42 HG23 -0.01 -0.07 -0.28 -0.04 0.95 0.55 2z4mM1 LYS 43 H -0.00 0.11 0.11 -0.55 8.42 8.09 2z4mM1 LYS 43 HA 0.07 0.30 0.51 -0.75 4.32 4.44 2z4mM1 LYS 43 HB2 -0.02 -0.14 0.24 -0.04 1.87 1.92 2z4mM1 LYS 43 HB3 0.00 -0.09 0.10 -0.04 1.79 1.75 2z4mM1 LYS 43 HG2 0.02 -0.00 0.10 -0.04 1.46 1.53 2z4mM1 LYS 43 HG3 0.11 0.17 0.01 -0.04 1.46 1.71 2z4mM1 LYS 43 HD2 0.00 -0.13 0.11 -0.04 1.69 1.64 2z4mM1 LYS 43 HD3 -0.01 -0.03 0.07 -0.04 1.68 1.67 2z4mM1 LYS 43 HE2 0.05 0.08 0.02 -0.04 2.99 3.10 2z4mM1 LYS 43 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 2z4mM1 ILE 44 H 0.04 0.38 -0.02 -0.55 8.25 8.10 2z4mM1 ILE 44 HA 0.01 0.05 0.23 -0.75 4.18 3.72 2z4mM1 ILE 44 HB 0.02 0.20 -0.10 -0.04 1.89 1.97 2z4mM1 ILE 44 HG12 0.04 0.00 -0.20 -0.04 1.49 1.29 2z4mM1 ILE 44 HG13 0.05 0.05 -0.13 -0.04 1.21 1.14 2z4mM1 ILE 44 HG23 0.02 -0.01 0.03 -0.04 0.93 0.94 2z4mM1 ILE 44 HD13 0.06 -0.04 -0.36 -0.04 0.88 0.49 2z4mM1 SER 45 H 0.01 -0.15 -0.65 -0.55 8.46 7.12 2z4mM1 SER 45 HA 0.01 0.25 0.50 -0.75 4.49 4.48 2z4mM1 SER 45 HB2 -0.08 0.10 0.00 -0.04 3.95 3.94 2z4mM1 SER 45 HB3 0.05 0.00 0.17 -0.04 3.93 4.11 2z4mM1 GLU 46 H -0.03 0.10 0.03 -0.55 8.60 8.15 2z4mM1 GLU 46 HA -0.04 0.10 0.50 -0.75 4.29 4.10 2z4mM1 GLU 46 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 2z4mM1 GLU 46 HB3 -0.06 -0.06 0.11 -0.04 1.99 1.94 2z4mM1 GLU 46 HG2 -0.02 -0.06 0.08 -0.04 2.34 2.29 2z4mM1 GLU 46 HG3 -0.02 0.29 0.20 -0.04 2.34 2.77 2z4mM1 LEU 47 H -0.01 0.33 -0.45 -0.55 8.37 7.69 2z4mM1 LEU 47 HA -0.01 -0.18 0.28 -0.75 4.35 3.69 2z4mM1 LEU 47 HB2 -0.00 0.33 -0.03 -0.04 1.64 1.90 2z4mM1 LEU 47 HB3 -0.00 0.06 -0.17 -0.04 1.64 1.48 2z4mM1 LEU 47 HG 0.00 -0.06 -0.58 -0.04 1.64 0.96 2z4mM1 LEU 47 HD13 0.01 0.15 0.01 -0.04 0.93 1.05 2z4mM1 LEU 47 HD23 -0.00 -0.06 -0.08 -0.04 0.89 0.71 2z4mM1 SER 48 H -0.01 -0.04 0.13 -0.55 8.46 8.00 2z4mM1 SER 48 HA -0.01 0.16 0.41 -0.75 4.49 4.30 2z4mM1 SER 48 HB2 -0.00 -0.11 0.00 -0.04 3.95 3.79 2z4mM1 SER 48 HB3 -0.00 -0.07 0.15 -0.04 3.93 3.97 2z4mM1 GLU 49 H -0.00 0.12 0.12 -0.55 8.60 8.29 2z4mM1 GLU 49 HA -0.00 0.19 0.33 -0.75 4.29 4.06 2z4mM1 GLU 49 HB2 -0.00 0.09 0.15 -0.04 2.09 2.29 2z4mM1 GLU 49 HB3 -0.00 -0.12 0.23 -0.04 1.99 2.05 2z4mM1 GLU 49 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2z4mM1 GLU 49 HG3 -0.00 -0.04 -0.14 -0.04 2.34 2.11 2z4mM1 GLY 50 H -0.00 0.15 0.04 -0.55 8.43 8.07 2z4mM1 GLY 50 HA2 -0.00 0.02 0.39 -0.51 4.01 3.91 2z4mM1 GLY 50 HA3 -0.00 0.11 0.31 -0.51 4.01 3.91 2z4mM1 GLN 51 H -0.00 0.07 -0.87 -0.55 8.47 7.11 2z4mM1 GLN 51 HA -0.00 0.09 0.36 -0.75 4.36 4.05 2z4mM1 GLN 51 HB2 -0.00 0.17 -0.06 -0.04 2.15 2.22 2z4mM1 GLN 51 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.05 2z4mM1 GLN 51 HG2 -0.00 0.05 -0.07 -0.04 2.40 2.33 2z4mM1 GLN 51 HG3 -0.00 -0.11 -0.08 -0.04 2.39 2.16 2z4mM1 GLN 51 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 2z4mM1 GLN 51 HE22 -0.01 0.10 0.01 -0.04 7.69 7.75 2z4mM1 ILE 52 H -0.00 0.07 -0.57 -0.55 8.25 7.20 2z4mM1 ILE 52 HA 0.00 0.12 0.77 -0.75 4.18 4.32 2z4mM1 ILE 52 HB 0.00 0.15 -0.14 -0.04 1.89 1.86 2z4mM1 ILE 52 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 2z4mM1 ILE 52 HG13 -0.00 -0.15 0.08 -0.04 1.21 1.10 2z4mM1 ILE 52 HG23 -0.00 0.10 -0.11 -0.04 0.93 0.87 2z4mM1 ILE 52 HD13 0.00 0.06 0.04 -0.04 0.88 0.94 2z4mM1 ASP 53 H 0.00 0.07 0.03 -0.55 8.40 7.95 2z4mM1 ASP 53 HA 0.00 0.08 0.43 -0.75 4.63 4.39 2z4mM1 ASP 53 HB2 0.00 0.05 0.21 -0.04 2.71 2.94 2z4mM1 ASP 53 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 2z4mM1 THR 54 H 0.00 0.37 0.05 -0.55 8.28 8.16 2z4mM1 THR 54 HA 0.00 0.03 0.35 -0.75 4.39 4.02 2z4mM1 THR 54 HB 0.00 0.06 0.06 -0.04 4.32 4.39 2z4mM1 THR 54 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 2z4mM1 LEU 55 H 0.00 0.08 -0.74 -0.55 8.37 7.17 2z4mM1 LEU 55 HA 0.01 0.03 0.26 -0.75 4.35 3.90 2z4mM1 LEU 55 HB2 0.00 0.11 0.08 -0.04 1.64 1.80 2z4mM1 LEU 55 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.56 2z4mM1 LEU 55 HG 0.00 -0.14 -0.22 -0.04 1.64 1.24 2z4mM1 LEU 55 HD13 0.01 0.04 0.07 -0.04 0.93 1.00 2z4mM1 LEU 55 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.68 2z4mM1 ARG 56 H 0.00 0.37 -0.03 -0.55 8.46 8.25 2z4mM1 ARG 56 HA 0.00 0.04 0.26 -0.75 4.34 3.88 2z4mM1 ARG 56 HB2 0.00 -0.00 0.13 -0.04 1.90 1.99 2z4mM1 ARG 56 HB3 -0.00 0.08 0.05 -0.04 1.80 1.88 2z4mM1 ARG 56 HG2 -0.01 -0.12 0.15 -0.04 1.67 1.66 2z4mM1 ARG 56 HG3 -0.00 0.20 0.17 -0.04 1.67 2.00 2z4mM1 ARG 56 HD2 -0.01 0.07 0.03 -0.04 3.22 3.28 2z4mM1 ARG 56 HD3 -0.01 -0.16 0.03 -0.04 3.22 3.04 2z4mM1 ASP 57 H 0.01 0.44 -0.21 -0.55 8.40 8.09 2z4mM1 ASP 57 HA 0.01 -0.00 0.32 -0.75 4.63 4.21 2z4mM1 ASP 57 HB2 0.00 0.10 0.07 -0.04 2.71 2.84 2z4mM1 ASP 57 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 2z4mM1 GLU 58 H 0.01 0.64 -0.09 -0.55 8.60 8.62 2z4mM1 GLU 58 HA 0.02 0.04 0.53 -0.75 4.29 4.12 2z4mM1 GLU 58 HB2 0.01 0.13 0.14 -0.04 2.09 2.34 2z4mM1 GLU 58 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2z4mM1 GLU 58 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.22 2z4mM1 GLU 58 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 2z4mM1 VAL 59 H 0.02 0.75 0.01 -0.55 8.24 8.47 2z4mM1 VAL 59 HA 0.07 -0.06 0.37 -0.75 4.13 3.76 2z4mM1 VAL 59 HB 0.03 -0.01 0.04 -0.04 2.12 2.13 2z4mM1 VAL 59 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 2z4mM1 VAL 59 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 2z4mM1 ALA 60 H 0.03 0.24 -1.00 -0.55 8.40 7.12 2z4mM1 ALA 60 HA 0.02 0.02 0.38 -0.75 4.34 4.00 2z4mM1 ALA 60 HB3 0.01 0.05 0.07 -0.04 1.41 1.51 2z4mM1 LYS 61 H 0.06 0.51 -0.31 -0.55 8.42 8.13 2z4mM1 LYS 61 HA 0.05 0.04 0.55 -0.75 4.32 4.20 2z4mM1 LYS 61 HB2 0.07 -0.05 0.14 -0.04 1.87 1.98 2z4mM1 LYS 61 HB3 0.05 -0.10 0.03 -0.04 1.79 1.73 2z4mM1 LYS 61 HG2 0.03 0.38 0.24 -0.04 1.46 2.07 2z4mM1 LYS 61 HG3 0.02 -0.10 0.07 -0.04 1.46 1.41 2z4mM1 LYS 61 HD2 0.02 -0.07 0.00 -0.04 1.69 1.60 2z4mM1 LYS 61 HD3 0.03 0.02 -0.18 -0.04 1.68 1.51 2z4mM1 LYS 61 HE2 0.02 0.23 0.05 -0.04 2.99 3.24 2z4mM1 LYS 61 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.89 2z4mM1 PHE 62 H 0.20 0.12 -0.03 -0.55 8.34 8.07 2z4mM1 PHE 62 HA 0.01 -0.03 0.54 -0.75 4.62 4.39 2z4mM1 PHE 62 HB2 0.01 -0.08 0.09 -0.04 3.15 3.13 2z4mM1 PHE 62 HB3 0.01 0.06 0.07 -0.04 3.06 3.16 2z4mM1 PHE 62 HD2 0.01 -0.05 0.07 -0.04 7.28 7.27 2z4mM1 PHE 62 HE2 0.01 -0.06 0.07 -0.04 7.38 7.36 2z4mM1 PHE 62 HZ 0.01 -0.07 0.04 -0.04 7.32 7.26 2z4mM1 VAL 63 H 0.07 0.03 0.16 -0.55 8.24 7.95 2z4mM1 VAL 63 HA -0.06 0.05 0.32 -0.75 4.13 3.69 2z4mM1 VAL 63 HB -0.22 -0.03 0.02 -0.04 2.12 1.84 2z4mM1 VAL 63 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.76 2z4mM1 VAL 63 HG23 0.02 0.00 0.10 -0.04 0.95 1.04 2z4mM1 VAL 64 H -0.08 0.12 0.19 -0.55 8.24 7.92 2z4mM1 VAL 64 HA -0.15 0.23 0.77 -0.75 4.13 4.23 2z4mM1 VAL 64 HB -0.05 -0.13 0.00 -0.04 2.12 1.91 2z4mM1 VAL 64 HG13 -0.08 0.05 -0.23 -0.04 0.97 0.66 2z4mM1 VAL 64 HG23 -0.04 0.06 -0.06 -0.04 0.95 0.87 2z4mM1 GLU 65 H 0.01 0.46 0.21 -0.55 8.60 8.74 2z4mM1 GLU 65 HA 0.19 0.06 0.46 -0.75 4.29 4.24 2z4mM1 GLU 65 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2z4mM1 GLU 65 HB3 0.05 0.01 0.20 -0.04 1.99 2.20 2z4mM1 GLU 65 HG2 -0.05 0.00 -0.15 -0.04 2.34 2.09 2z4mM1 GLU 65 HG3 -0.09 0.13 -0.12 -0.04 2.34 2.22 2z4mM1 GLY 66 H 0.03 0.17 0.22 -0.55 8.43 8.30 2z4mM1 GLY 66 HA2 0.02 0.05 0.37 -0.51 4.01 3.95 2z4mM1 GLY 66 HA3 0.01 0.06 0.43 -0.51 4.01 4.00 2z4mM1 ASP 67 H -0.01 0.20 0.10 -0.55 8.40 8.14 2z4mM1 ASP 67 HA -0.01 -0.03 0.38 -0.75 4.63 4.22 2z4mM1 ASP 67 HB2 -0.04 0.04 -0.04 -0.04 2.71 2.63 2z4mM1 ASP 67 HB3 -0.02 0.00 0.13 -0.04 2.70 2.78 2z4mM1 LEU 68 H -0.03 0.31 -0.93 -0.55 8.37 7.17 2z4mM1 LEU 68 HA -0.06 0.02 0.46 -0.75 4.35 4.02 2z4mM1 LEU 68 HB2 -0.03 0.26 -0.04 -0.04 1.64 1.78 2z4mM1 LEU 68 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.43 2z4mM1 LEU 68 HG -0.14 -0.12 -0.60 -0.04 1.64 0.74 2z4mM1 LEU 68 HD13 -0.18 0.16 0.16 -0.04 0.93 1.03 2z4mM1 LEU 68 HD23 -0.20 0.00 -0.12 -0.04 0.89 0.53 2z4mM1 ARG 69 H -0.01 0.55 0.16 -0.55 8.46 8.60 2z4mM1 ARG 69 HA -0.04 -0.00 0.34 -0.75 4.34 3.89 2z4mM1 ARG 69 HB2 -0.02 0.01 0.02 -0.04 1.90 1.88 2z4mM1 ARG 69 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.78 2z4mM1 ARG 69 HG2 -0.01 0.10 0.11 -0.04 1.67 1.82 2z4mM1 ARG 69 HG3 -0.04 -0.05 -0.00 -0.04 1.67 1.53 2z4mM1 ARG 69 HD2 -0.13 0.00 0.02 -0.04 3.22 3.07 2z4mM1 ARG 69 HD3 -0.07 -0.01 0.00 -0.04 3.22 3.10 2z4mM1 ARG 70 H -0.02 0.48 -0.87 -0.55 8.46 7.50 2z4mM1 ARG 70 HA -0.02 0.08 0.54 -0.75 4.34 4.18 2z4mM1 ARG 70 HB2 -0.01 -0.02 -0.21 -0.04 1.90 1.62 2z4mM1 ARG 70 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 2z4mM1 ARG 70 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2z4mM1 ARG 70 HG3 -0.01 -0.01 -0.20 -0.04 1.67 1.41 2z4mM1 ARG 70 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 2z4mM1 ARG 70 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 2z4mM1 GLU 71 H -0.02 0.59 0.19 -0.55 8.60 8.82 2z4mM1 GLU 71 HA -0.02 -0.04 0.42 -0.75 4.29 3.90 2z4mM1 GLU 71 HB2 -0.02 0.10 0.28 -0.04 2.09 2.41 2z4mM1 GLU 71 HB3 -0.02 0.05 0.11 -0.04 1.99 2.09 2z4mM1 GLU 71 HG2 -0.01 -0.11 0.13 -0.04 2.34 2.31 2z4mM1 GLU 71 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 2z4mM1 ILE 72 H -0.03 0.71 -0.23 -0.55 8.25 8.15 2z4mM1 ILE 72 HA -0.02 -0.03 0.37 -0.75 4.18 3.74 2z4mM1 ILE 72 HB -0.03 0.17 0.06 -0.04 1.89 2.05 2z4mM1 ILE 72 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.38 2z4mM1 ILE 72 HG13 -0.02 -0.05 0.06 -0.04 1.21 1.16 2z4mM1 ILE 72 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 2z4mM1 ILE 72 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 2z4mM1 SER 73 H -0.03 0.64 -0.42 -0.55 8.46 8.10 2z4mM1 SER 73 HA -0.06 0.05 0.59 -0.75 4.49 4.32 2z4mM1 SER 73 HB2 -0.03 0.10 0.14 -0.04 3.95 4.12 2z4mM1 SER 73 HB3 -0.04 -0.08 0.08 -0.04 3.93 3.85 2z4mM1 MET 74 H -0.03 0.32 -0.04 -0.55 8.47 8.18 2z4mM1 MET 74 HA -0.03 0.03 0.46 -0.75 4.52 4.23 2z4mM1 MET 74 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 2z4mM1 MET 74 HB3 -0.01 -0.03 0.08 -0.04 2.03 2.03 2z4mM1 MET 74 HG2 -0.02 -0.01 -0.00 -0.04 2.63 2.56 2z4mM1 MET 74 HG3 -0.02 0.16 0.04 -0.04 2.56 2.70 2z4mM1 MET 74 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 2z4mM1 SER 75 H -0.03 0.60 -0.13 -0.55 8.46 8.36 2z4mM1 SER 75 HA -0.02 0.02 0.43 -0.75 4.49 4.16 2z4mM1 SER 75 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 2z4mM1 SER 75 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2z4mM1 ILE 76 H -0.07 0.31 -0.39 -0.55 8.25 7.55 2z4mM1 ILE 76 HA -0.14 0.01 0.42 -0.75 4.18 3.70 2z4mM1 ILE 76 HB -0.15 0.20 0.17 -0.04 1.89 2.07 2z4mM1 ILE 76 HG12 -0.17 -0.09 0.05 -0.04 1.49 1.25 2z4mM1 ILE 76 HG13 -0.09 0.33 0.22 -0.04 1.21 1.63 2z4mM1 ILE 76 HG23 -0.56 -0.03 -0.02 -0.04 0.93 0.28 2z4mM1 ILE 76 HD13 -0.11 -0.03 0.03 -0.04 0.88 0.73 2z4mM1 LYS 77 H -0.06 0.40 -0.26 -0.55 8.42 7.94 2z4mM1 LYS 77 HA -0.04 -0.00 0.52 -0.75 4.32 4.04 2z4mM1 LYS 77 HB2 -0.04 0.05 0.12 -0.04 1.87 1.97 2z4mM1 LYS 77 HB3 -0.03 0.16 0.23 -0.04 1.79 2.11 2z4mM1 LYS 77 HG2 -0.01 -0.09 -0.23 -0.04 1.46 1.08 2z4mM1 LYS 77 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 2z4mM1 LYS 77 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2z4mM1 LYS 77 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2z4mM1 LYS 77 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2z4mM1 LYS 77 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2z4mM1 ARG 78 H -0.02 0.69 -0.01 -0.55 8.46 8.56 2z4mM1 ARG 78 HA -0.00 0.01 0.30 -0.75 4.34 3.90 2z4mM1 ARG 78 HB2 -0.01 0.06 0.15 -0.04 1.90 2.06 2z4mM1 ARG 78 HB3 -0.00 0.12 0.09 -0.04 1.80 1.97 2z4mM1 ARG 78 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2z4mM1 ARG 78 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 2z4mM1 ARG 78 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2z4mM1 ARG 78 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 2z4mM1 LEU 79 H -0.00 0.30 -0.53 -0.55 8.37 7.59 2z4mM1 LEU 79 HA 0.02 0.10 0.67 -0.75 4.35 4.39 2z4mM1 LEU 79 HB2 0.07 -0.22 0.03 -0.04 1.64 1.47 2z4mM1 LEU 79 HB3 0.04 -0.02 0.09 -0.04 1.64 1.71 2z4mM1 LEU 79 HG -0.01 0.15 0.04 -0.04 1.64 1.78 2z4mM1 LEU 79 HD13 0.09 -0.04 0.00 -0.04 0.93 0.94 2z4mM1 LEU 79 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 2z4mM1 MET 80 H 0.01 0.38 0.03 -0.55 8.47 8.34 2z4mM1 MET 80 HA 0.04 -0.10 0.50 -0.75 4.52 4.21 2z4mM1 MET 80 HB2 -0.01 0.03 0.34 -0.04 2.15 2.47 2z4mM1 MET 80 HB3 0.01 0.02 0.03 -0.04 2.03 2.04 2z4mM1 MET 80 HG2 0.09 0.01 0.15 -0.04 2.63 2.83 2z4mM1 MET 80 HG3 -0.01 0.23 0.16 -0.04 2.56 2.89 2z4mM1 MET 80 HE3 -0.08 0.02 -0.16 -0.04 2.10 1.84 2z4mM1 ASP 81 H 0.00 0.48 0.08 -0.55 8.40 8.42 2z4mM1 ASP 81 HA 0.01 0.03 0.31 -0.75 4.63 4.22 2z4mM1 ASP 81 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 2z4mM1 ASP 81 HB3 -0.00 -0.05 0.06 -0.04 2.70 2.67 2z4mM1 LEU 82 H 0.01 -0.06 -1.51 -0.55 8.37 6.26 2z4mM1 LEU 82 HA 0.01 0.05 0.54 -0.75 4.35 4.20 2z4mM1 LEU 82 HB2 0.02 0.30 0.43 -0.04 1.64 2.35 2z4mM1 LEU 82 HB3 0.02 -0.14 0.19 -0.04 1.64 1.67 2z4mM1 LEU 82 HG 0.01 0.02 0.07 -0.04 1.64 1.70 2z4mM1 LEU 82 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.84 2z4mM1 LEU 82 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2z4mM1 GLY 83 H 0.02 0.38 0.21 -0.55 8.43 8.49 2z4mM1 GLY 83 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 2z4mM1 GLY 83 HA3 0.02 0.18 0.90 -0.51 4.01 4.60 2z4mM1 CYS 84 H 0.04 0.22 0.25 -0.55 8.50 8.46 2z4mM1 CYS 84 HA 0.06 0.24 0.87 -0.75 4.58 5.01 2z4mM1 CYS 84 HB2 0.07 -0.04 0.14 -0.04 2.97 3.10 2z4mM1 CYS 84 HB3 0.04 0.11 0.04 -0.04 2.97 3.13 2z4mM1 TYR 85 H 0.18 0.20 0.16 -0.55 8.29 8.28 2z4mM1 TYR 85 HA -0.01 0.10 0.31 -0.75 4.56 4.21 2z4mM1 TYR 85 HB2 -0.01 0.02 0.17 -0.04 3.06 3.20 2z4mM1 TYR 85 HB3 -0.01 -0.00 0.06 -0.04 2.98 2.98 2z4mM1 TYR 85 HD2 -0.02 0.00 -0.02 -0.04 7.15 7.08 2z4mM1 TYR 85 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 2z4mM1 ARG 86 H 0.10 0.03 -0.30 -0.55 8.46 7.74 2z4mM1 ARG 86 HA -0.05 0.09 0.38 -0.75 4.34 4.01 2z4mM1 ARG 86 HB2 0.07 -0.08 0.09 -0.04 1.90 1.94 2z4mM1 ARG 86 HB3 0.11 0.06 -0.02 -0.04 1.80 1.92 2z4mM1 ARG 86 HG2 0.06 0.05 0.03 -0.04 1.67 1.77 2z4mM1 ARG 86 HG3 0.08 -0.04 0.05 -0.04 1.67 1.72 2z4mM1 ARG 86 HD2 0.05 0.03 0.00 -0.04 3.22 3.26 2z4mM1 ARG 86 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 2z4mM1 GLY 87 H 0.07 0.10 -0.12 -0.55 8.43 7.93 2z4mM1 GLY 87 HA2 0.39 0.05 0.37 -0.51 4.01 4.32 2z4mM1 GLY 87 HA3 0.09 0.07 0.05 -0.51 4.01 3.72 2z4mM1 LEU 88 H -0.03 0.57 -0.21 -0.55 8.37 8.15 2z4mM1 LEU 88 HA -0.04 -0.00 0.29 -0.75 4.35 3.84 2z4mM1 LEU 88 HB2 -0.21 0.13 0.05 -0.04 1.64 1.57 2z4mM1 LEU 88 HB3 -0.11 -0.02 -0.06 -0.04 1.64 1.41 2z4mM1 LEU 88 HG 0.01 0.15 -0.32 -0.04 1.64 1.43 2z4mM1 LEU 88 HD13 0.09 -0.03 -0.23 -0.04 0.93 0.73 2z4mM1 LEU 88 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 2z4mM1 ARG 89 H -0.29 0.54 -0.33 -0.55 8.46 7.82 2z4mM1 ARG 89 HA -0.26 -0.02 0.36 -0.75 4.34 3.67 2z4mM1 ARG 89 HB2 -0.47 0.15 0.15 -0.04 1.90 1.69 2z4mM1 ARG 89 HB3 -0.31 0.24 -0.19 -0.04 1.80 1.50 2z4mM1 ARG 89 HG2 -0.71 0.09 0.05 -0.04 1.67 1.06 2z4mM1 ARG 89 HG3 -0.34 -0.14 0.02 -0.04 1.67 1.17 2z4mM1 ARG 89 HD2 -0.24 -0.08 0.01 -0.04 3.22 2.87 2z4mM1 ARG 89 HD3 -0.20 0.16 -0.34 -0.04 3.22 2.79 2z4mM1 HIS 90 H -0.26 0.36 -0.06 -0.55 8.41 7.91 2z4mM1 HIS 90 HA -0.04 0.05 0.48 -0.75 4.63 4.36 2z4mM1 HIS 90 HB2 -0.03 0.10 0.23 -0.04 3.26 3.52 2z4mM1 HIS 90 HB3 -0.03 -0.04 0.05 -0.04 3.20 3.14 2z4mM1 HIS 90 HD2 -0.03 0.01 0.02 -0.04 6.97 6.93 2z4mM1 HIS 90 HE1 -0.01 -0.10 -0.08 -0.04 7.75 7.51 2z4mM1 ARG 91 H 0.04 0.47 -0.03 -0.55 8.46 8.39 2z4mM1 ARG 91 HA 0.02 0.04 0.42 -0.75 4.34 4.07 2z4mM1 ARG 91 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 2z4mM1 ARG 91 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 2z4mM1 ARG 91 HG2 -0.02 0.06 0.02 -0.04 1.67 1.69 2z4mM1 ARG 91 HG3 -0.02 0.07 -0.33 -0.04 1.67 1.35 2z4mM1 ARG 91 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 2z4mM1 ARG 91 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2z4mM1 ARG 92 H -0.04 0.19 -0.92 -0.55 8.46 7.14 2z4mM1 ARG 92 HA -0.02 0.13 0.83 -0.75 4.34 4.52 2z4mM1 ARG 92 HB2 -0.09 0.12 0.10 -0.04 1.90 1.99 2z4mM1 ARG 92 HB3 -0.05 -0.09 0.09 -0.04 1.80 1.71 2z4mM1 ARG 92 HG2 -0.04 -0.01 -0.24 -0.04 1.67 1.35 2z4mM1 ARG 92 HG3 -0.06 -0.04 -0.06 -0.04 1.67 1.47 2z4mM1 ARG 92 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2z4mM1 ARG 92 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.10 2z4mM1 GLY 93 H -0.02 0.40 -0.11 -0.55 8.43 8.16 2z4mM1 GLY 93 HA2 -0.01 0.02 0.33 -0.51 4.01 3.85 2z4mM1 GLY 93 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 2z4mM1 LEU 94 H -0.08 0.60 -0.12 -0.55 8.37 8.22 2z4mM1 LEU 94 HA -0.05 0.16 0.91 -0.75 4.35 4.61 2z4mM1 LEU 94 HB2 -0.11 -0.03 0.00 -0.04 1.64 1.46 2z4mM1 LEU 94 HB3 -0.07 -0.02 0.01 -0.04 1.64 1.53 2z4mM1 LEU 94 HG -0.05 0.18 -0.18 -0.04 1.64 1.55 2z4mM1 LEU 94 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.79 2z4mM1 LEU 94 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.76 2z4mM1 PRO 95 HA -0.06 0.01 0.43 -0.51 4.44 4.31 2z4mM1 PRO 95 HB2 -0.02 -0.16 -0.03 -0.04 2.28 2.04 2z4mM1 PRO 95 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 2z4mM1 PRO 95 HG2 -0.02 0.04 0.05 -0.04 2.03 2.05 2z4mM1 PRO 95 HG3 -0.01 0.13 -0.04 -0.04 2.03 2.07 2z4mM1 PRO 95 HD2 -0.04 0.13 0.19 -0.04 3.68 3.92 2z4mM1 PRO 95 HD3 -0.03 0.13 0.20 -0.04 3.65 3.91 2z4mM1 VAL 96 H -0.08 0.12 0.20 -0.55 8.24 7.93 2z4mM1 VAL 96 HA -0.11 0.24 0.75 -0.75 4.13 4.25 2z4mM1 VAL 96 HB -0.05 -0.02 0.03 -0.04 2.12 2.03 2z4mM1 VAL 96 HG13 -0.07 0.01 0.08 -0.04 0.97 0.94 2z4mM1 VAL 96 HG23 -0.49 0.03 0.03 -0.04 0.95 0.48 2z4mM1 ARG 97 H -0.01 0.03 0.01 -0.55 8.46 7.94 2z4mM1 ARG 97 HA 0.02 0.11 0.36 -0.75 4.34 4.08 2z4mM1 ARG 97 HB2 0.00 -0.07 0.07 -0.04 1.90 1.86 2z4mM1 ARG 97 HB3 0.01 0.05 -0.04 -0.04 1.80 1.78 2z4mM1 ARG 97 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 2z4mM1 ARG 97 HG3 0.02 0.04 0.06 -0.04 1.67 1.74 2z4mM1 ARG 97 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 2z4mM1 ARG 97 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2z4mM1 GLY 98 H 0.02 0.03 -1.13 -0.55 8.43 6.81 2z4mM1 GLY 98 HA2 0.06 0.07 0.19 -0.51 4.01 3.82 2z4mM1 GLY 98 HA3 0.04 0.07 0.41 -0.51 4.01 4.02 2z4mM1 GLN 99 H 0.01 0.02 -0.13 -0.55 8.47 7.82 2z4mM1 GLN 99 HA 0.01 0.19 0.73 -0.75 4.36 4.53 2z4mM1 GLN 99 HB2 0.00 0.04 -0.05 -0.04 2.15 2.10 2z4mM1 GLN 99 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2z4mM1 GLN 99 HG2 0.00 0.01 -0.06 -0.04 2.40 2.31 2z4mM1 GLN 99 HG3 0.01 0.10 -0.30 -0.04 2.39 2.16 2z4mM1 GLN 99 HE21 -0.00 -0.10 -0.01 -0.04 6.97 6.81 2z4mM1 GLN 99 HE22 0.00 0.07 -0.04 -0.04 7.69 7.67 2z4mM1 ARG 100 H 0.01 0.11 0.16 -0.55 8.46 8.19 2z4mM1 ARG 100 HA 0.01 0.03 0.61 -0.75 4.34 4.24 2z4mM1 ARG 100 HB2 0.00 -0.11 0.05 -0.04 1.90 1.80 2z4mM1 ARG 100 HB3 0.01 0.00 0.11 -0.04 1.80 1.88 2z4mM1 ARG 100 HG2 0.00 -0.04 0.14 -0.04 1.67 1.73 2z4mM1 ARG 100 HG3 0.00 0.17 0.26 -0.04 1.67 2.06 2z4mM1 ARG 100 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.13 2z4mM1 ARG 100 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2z4mM1 THR 101 H 0.01 0.06 0.22 -0.55 8.28 8.02 2z4mM1 THR 101 HA -0.00 0.26 0.68 -0.75 4.39 4.58 2z4mM1 THR 101 HB -0.00 0.04 0.01 -0.04 4.32 4.32 2z4mM1 THR 101 HG23 -0.00 0.03 0.00 -0.04 1.22 1.21 2z4mM1 LYS 102 H 0.00 0.01 0.08 -0.55 8.42 7.97 2z4mM1 LYS 102 HA 0.00 0.06 0.32 -0.75 4.32 3.95 2z4mM1 LYS 102 HB2 0.00 0.02 0.03 -0.04 1.87 1.88 2z4mM1 LYS 102 HB3 0.00 -0.00 0.12 -0.04 1.79 1.87 2z4mM1 LYS 102 HG2 0.00 -0.10 0.06 -0.04 1.46 1.38 2z4mM1 LYS 102 HG3 0.00 0.06 -0.14 -0.04 1.46 1.34 2z4mM1 LYS 102 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2z4mM1 LYS 102 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 2z4mM1 LYS 102 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2z4mM1 LYS 102 HE3 0.00 0.00 -0.08 -0.04 2.99 2.87 2z4mM1 THR 103 H 0.00 0.14 -0.62 -0.55 8.28 7.25 2z4mM1 THR 103 HA -0.00 0.12 0.73 -0.75 4.39 4.49 2z4mM1 THR 103 HB 0.00 -0.02 -0.07 -0.04 4.32 4.20 2z4mM1 THR 103 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 2z4mM1 ASN 104 H -0.00 0.07 0.07 -0.55 8.53 8.12 2z4mM1 ASN 104 HA -0.00 -0.14 0.46 -0.75 4.76 4.32 2z4mM1 ASN 104 HB2 0.00 0.27 -0.01 -0.04 2.88 3.10 2z4mM1 ASN 104 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.78 2z4mM1 ASN 104 HD21 0.00 0.01 -0.01 -0.04 7.03 6.98 2z4mM1 ASN 104 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 2z4mM1 ALA 105 H -0.00 -0.30 0.25 -0.55 8.40 7.80 2z4mM1 ALA 105 HA -0.00 0.04 0.39 -0.75 4.34 4.02 2z4mM1 ALA 105 HB3 -0.01 0.14 0.07 -0.04 1.41 1.57 2z4mM1 ARG 106 H -0.00 -0.15 0.22 -0.55 8.46 7.97 2z4mM1 ARG 106 HA -0.00 0.44 0.41 -0.75 4.34 4.43 2z4mM1 ARG 106 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.87 2z4mM1 ARG 106 HB3 -0.00 0.06 -0.05 -0.04 1.80 1.77 2z4mM1 ARG 106 HG2 -0.00 -0.15 0.12 -0.04 1.67 1.59 2z4mM1 ARG 106 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 2z4mM1 ARG 106 HD2 -0.00 -0.11 0.05 -0.04 3.22 3.12 2z4mM1 ARG 106 HD3 -0.00 0.59 0.11 -0.04 3.22 3.87 2z4mM1 THR 107 H -0.00 -0.06 -0.44 -0.55 8.28 7.23 2z4mM1 THR 107 HA -0.00 0.16 0.51 -0.75 4.39 4.30 2z4mM1 THR 107 HB -0.00 -0.03 -0.05 -0.04 4.32 4.19 2z4mM1 THR 107 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 2z4mM1 ARG 108 H -0.01 0.14 -0.21 -0.55 8.46 7.83 2z4mM1 ARG 108 HA -0.00 0.08 0.58 -0.75 4.34 4.24 2z4mM1 ARG 108 HB2 -0.01 -0.17 0.07 -0.04 1.90 1.75 2z4mM1 ARG 108 HB3 -0.01 -0.00 0.27 -0.04 1.80 2.02 2z4mM1 ARG 108 HG2 -0.03 -0.12 -0.13 -0.04 1.67 1.35 2z4mM1 ARG 108 HG3 -0.02 0.42 -0.45 -0.04 1.67 1.58 2z4mM1 ARG 108 HD2 -0.00 0.06 -0.11 -0.04 3.22 3.13 2z4mM1 ARG 108 HD3 -0.02 -0.17 -0.13 -0.04 3.22 2.86 2z4mM1 LYS 109 H -0.01 0.19 0.19 -0.55 8.42 8.24 2z4mM1 LYS 109 HA -0.01 0.16 0.58 -0.75 4.32 4.29 2z4mM1 LYS 109 HB2 -0.01 -0.03 -0.01 -0.04 1.87 1.78 2z4mM1 LYS 109 HB3 -0.01 0.06 0.13 -0.04 1.79 1.92 2z4mM1 LYS 109 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 2z4mM1 LYS 109 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 2z4mM1 LYS 109 HD2 -0.01 -0.12 -0.14 -0.04 1.69 1.39 2z4mM1 LYS 109 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 2z4mM1 LYS 109 HE2 -0.01 0.07 -0.02 -0.04 2.99 2.98 2z4mM1 LYS 109 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 2z4mM1 GLY 110 H -0.01 0.04 -0.01 -0.55 8.43 7.90 2z4mM1 GLY 110 HA2 -0.00 0.11 0.24 -0.51 4.01 3.85 2z4mM1 GLY 110 HA3 -0.01 0.18 0.81 -0.51 4.01 4.49 2z4mM1 PRO 111 HA -0.00 -0.05 0.46 -0.51 4.44 4.34 2z4mM1 PRO 111 HB2 -0.00 0.02 0.11 -0.04 2.28 2.36 2z4mM1 PRO 111 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.08 2z4mM1 PRO 111 HG2 -0.00 0.14 -0.04 -0.04 2.03 2.09 2z4mM1 PRO 111 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 2z4mM1 PRO 111 HD2 -0.00 0.17 0.20 -0.04 3.68 4.01 2z4mM1 PRO 111 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2z4mM1 ARG 112 H -0.00 0.01 0.14 -0.55 8.46 8.06 2z4mM1 ARG 112 HA -0.00 -0.02 0.34 -0.75 4.34 3.91 2z4mM1 ARG 112 HB2 -0.00 0.03 0.07 -0.04 1.90 1.96 2z4mM1 ARG 112 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.82 2z4mM1 ARG 112 HG2 -0.00 -0.05 0.16 -0.04 1.67 1.74 2z4mM1 ARG 112 HG3 -0.00 0.02 0.07 -0.04 1.67 1.71 2z4mM1 ARG 112 HD2 -0.00 0.02 0.06 -0.04 3.22 3.25 2z4mM1 ARG 112 HD3 -0.00 0.01 0.05 -0.04 3.22 3.23 2z4mM1 LYS 113 H -0.00 0.04 0.06 -0.55 8.42 7.97 2z4mM1 LYS 113 HA -0.00 0.28 0.72 -0.75 4.32 4.56 2z4mM1 LYS 113 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.85 2z4mM1 LYS 113 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 2z4mM1 LYS 113 HG2 -0.00 0.09 -0.17 -0.04 1.46 1.33 2z4mM1 LYS 113 HG3 -0.00 0.05 -0.17 -0.04 1.46 1.30 2z4mM1 LYS 113 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.54 2z4mM1 LYS 113 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.57 2z4mM1 LYS 113 HE2 -0.01 0.10 -0.18 -0.04 2.99 2.86 2z4mM1 LYS 113 HE3 -0.01 -0.03 -0.16 -0.04 2.99 2.75