============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 8 0.900 -6.448 13.512 25.873 -99.200 -91.000 PHE 27 1.000 -0.954 8.359 29.001 -99.200 -91.000 HIS 34 0.900 4.901 1.978 33.924 -99.200 -91.000 TYR 35 0.840 3.835 6.461 32.541 -99.200 -91.000 TYR 39 0.840 0.674 10.717 41.967 -99.200 -91.000 TYR 46 0.840 4.869 2.361 49.313 -99.200 -91.000 HIS 52 0.900 -3.532 -4.603 52.171 -99.200 -91.000 HIS 55 0.900 -2.868 5.189 54.689 -99.200 -91.000 HIS 57 0.900 -4.509 11.319 54.473 -99.200 -91.000 PHE 70 1.000 -6.299 2.775 45.978 -99.200 -91.000 TYR 79 0.840 -10.034 -1.893 38.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z5tM1 PRO 18 HA -0.01 -0.13 0.21 -0.51 4.44 3.99 2z5tM1 PRO 18 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.24 2z5tM1 PRO 18 HB3 0.00 -0.04 -0.06 -0.04 2.02 1.87 2z5tM1 PRO 18 HG2 -0.01 0.06 -0.04 -0.04 2.03 2.00 2z5tM1 PRO 18 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 2z5tM1 PRO 18 HD2 -0.03 0.04 -0.01 -0.04 3.68 3.64 2z5tM1 PRO 18 HD3 -0.02 0.02 0.01 -0.04 3.65 3.62 2z5tM1 GLY 19 H -0.01 0.02 0.12 -0.55 8.43 8.01 2z5tM1 GLY 19 HA2 -0.02 0.23 0.91 -0.51 4.01 4.61 2z5tM1 GLY 19 HA3 -0.02 0.09 0.26 -0.51 4.01 3.82 2z5tM1 GLU 20 H -0.01 0.06 0.12 -0.55 8.60 8.22 2z5tM1 GLU 20 HA -0.00 0.13 0.37 -0.75 4.29 4.03 2z5tM1 GLU 20 HB2 -0.00 -0.03 0.20 -0.04 2.09 2.21 2z5tM1 GLU 20 HB3 0.00 0.08 0.17 -0.04 1.99 2.20 2z5tM1 GLU 20 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 2z5tM1 GLU 20 HG3 -0.00 0.03 0.07 -0.04 2.34 2.39 2z5tM1 GLY 21 H 0.01 0.61 0.40 -0.55 8.43 8.89 2z5tM1 GLY 21 HA2 0.02 -0.03 0.31 -0.51 4.01 3.79 2z5tM1 GLY 21 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 2z5tM1 THR 22 H 0.01 -0.08 -0.81 -0.55 8.28 6.85 2z5tM1 THR 22 HA 0.02 0.10 0.21 -0.75 4.39 3.96 2z5tM1 THR 22 HB 0.02 -0.02 -0.18 -0.04 4.32 4.10 2z5tM1 THR 22 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 2z5tM1 GLN 23 H 0.03 0.11 0.19 -0.55 8.47 8.25 2z5tM1 GLN 23 HA 0.06 0.28 0.91 -0.75 4.36 4.86 2z5tM1 GLN 23 HB2 0.03 -0.12 0.15 -0.04 2.15 2.17 2z5tM1 GLN 23 HB3 0.04 0.03 0.01 -0.04 2.02 2.07 2z5tM1 GLN 23 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 2z5tM1 GLN 23 HG3 0.02 0.00 0.01 -0.04 2.39 2.38 2z5tM1 GLN 23 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.80 2z5tM1 GLN 23 HE22 0.01 0.07 -0.02 -0.04 7.69 7.71 2z5tM1 VAL 24 H 0.12 0.84 0.42 -0.55 8.24 9.08 2z5tM1 VAL 24 HA 0.09 0.15 1.09 -0.75 4.13 4.71 2z5tM1 VAL 24 HB 0.05 0.05 -0.18 -0.04 2.12 2.01 2z5tM1 VAL 24 HG13 0.04 -0.02 -0.42 -0.04 0.97 0.52 2z5tM1 VAL 24 HG23 0.10 0.02 -0.26 -0.04 0.95 0.77 2z5tM1 HIS 25 H 0.15 0.73 0.29 -0.55 8.41 9.04 2z5tM1 HIS 25 HA 0.14 0.34 0.97 -0.75 4.63 5.33 2z5tM1 HIS 25 HB2 0.05 -0.06 0.05 -0.04 3.26 3.27 2z5tM1 HIS 25 HB3 0.03 -0.05 0.16 -0.04 3.20 3.30 2z5tM1 HIS 25 HD2 0.02 -0.08 -0.09 -0.04 6.97 6.78 2z5tM1 HIS 25 HE1 0.05 -0.07 0.05 -0.04 7.75 7.74 2z5tM1 PRO 26 HA -0.14 0.20 0.84 -0.51 4.44 4.83 2z5tM1 PRO 26 HB2 -0.22 -0.02 -0.09 -0.04 2.28 1.91 2z5tM1 PRO 26 HB3 -0.21 0.02 0.00 -0.04 2.02 1.79 2z5tM1 PRO 26 HG2 -0.47 0.03 -0.08 -0.04 2.03 1.46 2z5tM1 PRO 26 HG3 -0.28 -0.03 -0.12 -0.04 2.03 1.57 2z5tM1 PRO 26 HD2 -0.03 0.16 0.17 -0.04 3.68 3.94 2z5tM1 PRO 26 HD3 0.26 0.20 0.07 -0.04 3.65 4.14 2z5tM1 ARG 27 H -0.12 0.70 0.30 -0.55 8.46 8.78 2z5tM1 ARG 27 HA -0.11 0.06 0.48 -0.75 4.34 4.01 2z5tM1 ARG 27 HB2 -0.07 -0.05 0.13 -0.04 1.90 1.86 2z5tM1 ARG 27 HB3 -0.05 -0.06 0.13 -0.04 1.80 1.79 2z5tM1 ARG 27 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.55 2z5tM1 ARG 27 HG3 -0.05 0.05 -0.10 -0.04 1.67 1.53 2z5tM1 ARG 27 HD2 -0.03 0.02 0.10 -0.04 3.22 3.27 2z5tM1 ARG 27 HD3 -0.02 -0.09 0.05 -0.04 3.22 3.12 2z5tM1 ALA 28 H -0.05 0.14 0.17 -0.55 8.40 8.11 2z5tM1 ALA 28 HA -0.05 0.07 0.30 -0.75 4.34 3.91 2z5tM1 ALA 28 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2z5tM1 PRO 29 HA -0.04 0.07 0.39 -0.51 4.44 4.35 2z5tM1 PRO 29 HB2 -0.06 0.06 -0.03 -0.04 2.28 2.21 2z5tM1 PRO 29 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 2z5tM1 PRO 29 HG2 -0.03 0.10 0.02 -0.04 2.03 2.07 2z5tM1 PRO 29 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2z5tM1 PRO 29 HD2 -0.05 0.08 -0.19 -0.04 3.68 3.48 2z5tM1 PRO 29 HD3 -0.03 0.04 0.09 -0.04 3.65 3.70 2z5tM1 LEU 30 H -0.09 0.22 -0.18 -0.55 8.37 7.76 2z5tM1 LEU 30 HA -0.14 0.04 0.52 -0.75 4.35 4.01 2z5tM1 LEU 30 HB2 -0.11 -0.00 0.05 -0.04 1.64 1.54 2z5tM1 LEU 30 HB3 -0.14 0.14 0.06 -0.04 1.64 1.67 2z5tM1 LEU 30 HG -0.20 -0.02 -0.23 -0.04 1.64 1.15 2z5tM1 LEU 30 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.70 2z5tM1 LEU 30 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.62 2z5tM1 LEU 31 H -0.12 0.67 -0.16 -0.55 8.37 8.21 2z5tM1 LEU 31 HA -0.15 -0.01 0.41 -0.75 4.35 3.85 2z5tM1 LEU 31 HB2 -0.13 0.18 -0.10 -0.04 1.64 1.55 2z5tM1 LEU 31 HB3 -0.06 0.02 0.01 -0.04 1.64 1.57 2z5tM1 LEU 31 HG 0.02 -0.04 -0.11 -0.04 1.64 1.47 2z5tM1 LEU 31 HD13 0.12 0.04 0.05 -0.04 0.93 1.10 2z5tM1 LEU 31 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 2z5tM1 GLN 32 H -0.06 0.61 -0.18 -0.55 8.47 8.29 2z5tM1 GLN 32 HA -0.02 0.02 0.40 -0.75 4.36 4.01 2z5tM1 GLN 32 HB2 -0.04 0.16 0.15 -0.04 2.15 2.38 2z5tM1 GLN 32 HB3 -0.02 -0.02 -0.07 -0.04 2.02 1.87 2z5tM1 GLN 32 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 2z5tM1 GLN 32 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 2z5tM1 GLN 32 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2z5tM1 GLN 32 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.61 2z5tM1 ILE 33 H -0.12 0.33 -0.31 -0.55 8.25 7.60 2z5tM1 ILE 33 HA -0.12 0.02 0.48 -0.75 4.18 3.80 2z5tM1 ILE 33 HB -0.24 0.18 0.17 -0.04 1.89 1.96 2z5tM1 ILE 33 HG12 -0.46 -0.07 -0.03 -0.04 1.49 0.89 2z5tM1 ILE 33 HG13 -0.16 0.02 -0.01 -0.04 1.21 1.02 2z5tM1 ILE 33 HG23 -0.78 -0.02 -0.15 -0.04 0.93 -0.06 2z5tM1 ILE 33 HD13 -0.20 -0.01 -0.19 -0.04 0.88 0.44 2z5tM1 LEU 34 H -0.14 0.47 -0.10 -0.55 8.37 8.06 2z5tM1 LEU 34 HA -0.03 0.04 0.36 -0.75 4.35 3.97 2z5tM1 LEU 34 HB2 -0.18 0.13 0.06 -0.04 1.64 1.61 2z5tM1 LEU 34 HB3 -0.23 -0.08 0.01 -0.04 1.64 1.30 2z5tM1 LEU 34 HG -0.23 0.34 0.02 -0.04 1.64 1.72 2z5tM1 LEU 34 HD13 -0.73 -0.02 -0.12 -0.04 0.93 0.02 2z5tM1 LEU 34 HD23 -0.11 -0.03 -0.12 -0.04 0.89 0.59 2z5tM1 LYS 35 H -0.04 0.48 -0.21 -0.55 8.42 8.09 2z5tM1 LYS 35 HA -0.03 0.18 0.55 -0.75 4.32 4.27 2z5tM1 LYS 35 HB2 0.00 0.06 0.12 -0.04 1.87 2.01 2z5tM1 LYS 35 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2z5tM1 LYS 35 HG2 0.02 0.19 0.10 -0.04 1.46 1.72 2z5tM1 LYS 35 HG3 0.02 0.08 0.05 -0.04 1.46 1.57 2z5tM1 LYS 35 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 2z5tM1 LYS 35 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 2z5tM1 LYS 35 HE2 0.07 0.06 -0.00 -0.04 2.99 3.08 2z5tM1 LYS 35 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.87 2z5tM1 VAL 36 H 0.05 0.37 -0.19 -0.55 8.24 7.92 2z5tM1 VAL 36 HA 0.07 0.04 0.56 -0.75 4.13 4.05 2z5tM1 VAL 36 HB 0.22 0.14 0.20 -0.04 2.12 2.64 2z5tM1 VAL 36 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.96 2z5tM1 VAL 36 HG23 0.08 0.03 0.07 -0.04 0.95 1.09 2z5tM1 ALA 37 H 0.16 0.36 -0.21 -0.55 8.40 8.16 2z5tM1 ALA 37 HA 0.16 0.05 0.40 -0.75 4.34 4.19 2z5tM1 ALA 37 HB3 0.27 -0.03 0.15 -0.04 1.41 1.76 2z5tM1 GLY 38 H 0.07 0.22 -0.81 -0.55 8.43 7.36 2z5tM1 GLY 38 HA2 0.08 0.05 0.18 -0.51 4.01 3.80 2z5tM1 GLY 38 HA3 0.17 0.10 0.65 -0.51 4.01 4.42 2z5tM1 ALA 39 H -0.19 0.49 0.05 -0.55 8.40 8.21 2z5tM1 ALA 39 HA -0.33 -0.01 0.41 -0.75 4.34 3.65 2z5tM1 ALA 39 HB3 -0.62 -0.03 -0.13 -0.04 1.41 0.59 2z5tM1 GLN 40 H -0.04 0.15 0.10 -0.55 8.47 8.13 2z5tM1 GLN 40 HA -0.02 0.17 0.80 -0.75 4.36 4.57 2z5tM1 GLN 40 HB2 -0.00 -0.03 0.22 -0.04 2.15 2.29 2z5tM1 GLN 40 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.08 2z5tM1 GLN 40 HG2 0.01 0.05 -0.07 -0.04 2.40 2.34 2z5tM1 GLN 40 HG3 0.02 0.18 -0.15 -0.04 2.39 2.40 2z5tM1 GLN 40 HE21 0.02 -0.05 0.01 -0.04 6.97 6.90 2z5tM1 GLN 40 HE22 0.03 0.09 -0.01 -0.04 7.69 7.75 2z5tM1 GLU 41 H -0.02 0.41 -0.15 -0.55 8.60 8.30 2z5tM1 GLU 41 HA -0.15 0.09 0.81 -0.75 4.29 4.28 2z5tM1 GLU 41 HB2 -0.28 -0.08 -0.47 -0.04 2.09 1.22 2z5tM1 GLU 41 HB3 -0.84 0.03 -0.23 -0.04 1.99 0.90 2z5tM1 GLU 41 HG2 -0.75 -0.00 0.00 -0.04 2.34 1.55 2z5tM1 GLU 41 HG3 -0.67 -0.09 0.11 -0.04 2.34 1.65 2z5tM1 GLU 42 H -0.13 0.01 0.21 -0.55 8.60 8.14 2z5tM1 GLU 42 HA 0.22 0.22 0.86 -0.75 4.29 4.84 2z5tM1 GLU 42 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.03 2z5tM1 GLU 42 HB3 0.02 -0.00 0.02 -0.04 1.99 1.98 2z5tM1 GLU 42 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 2z5tM1 GLU 42 HG3 0.31 0.02 0.10 -0.04 2.34 2.73 2z5tM1 VAL 43 H -0.19 -0.05 0.20 -0.55 8.24 7.66 2z5tM1 VAL 43 HA 0.17 0.38 0.96 -0.75 4.13 4.89 2z5tM1 VAL 43 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 2z5tM1 VAL 43 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 2z5tM1 VAL 43 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 2z5tM1 PHE 44 H 0.26 0.64 0.36 -0.55 8.34 9.04 2z5tM1 PHE 44 HA 0.06 0.10 0.81 -0.75 4.62 4.84 2z5tM1 PHE 44 HB2 0.05 0.01 -0.12 -0.04 3.15 3.05 2z5tM1 PHE 44 HB3 0.08 0.03 -0.03 -0.04 3.06 3.10 2z5tM1 PHE 44 HD2 0.11 0.03 -0.31 -0.04 7.28 7.06 2z5tM1 PHE 44 HE2 -0.10 0.06 -0.30 -0.04 7.38 7.01 2z5tM1 PHE 44 HZ -0.12 0.08 -0.22 -0.04 7.32 7.01 2z5tM1 THR 45 H 0.15 0.09 0.15 -0.55 8.28 8.13 2z5tM1 THR 45 HA 0.09 0.59 0.90 -0.75 4.39 5.22 2z5tM1 THR 45 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 2z5tM1 THR 45 HG23 0.04 0.07 -0.04 -0.04 1.22 1.26 2z5tM1 VAL 46 H 0.06 0.32 0.05 -0.55 8.24 8.11 2z5tM1 VAL 46 HA 0.05 0.10 0.39 -0.75 4.13 3.92 2z5tM1 VAL 46 HB 0.02 -0.01 0.11 -0.04 2.12 2.19 2z5tM1 VAL 46 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 2z5tM1 VAL 46 HG23 0.01 0.08 -0.01 -0.04 0.95 0.99 2z5tM1 LYS 47 H 0.05 0.10 -0.17 -0.55 8.42 7.86 2z5tM1 LYS 47 HA 0.06 0.11 0.40 -0.75 4.32 4.13 2z5tM1 LYS 47 HB2 0.03 0.05 0.10 -0.04 1.87 2.00 2z5tM1 LYS 47 HB3 0.05 -0.05 0.05 -0.04 1.79 1.80 2z5tM1 LYS 47 HG2 0.03 0.02 -0.24 -0.04 1.46 1.23 2z5tM1 LYS 47 HG3 0.04 0.02 0.02 -0.04 1.46 1.49 2z5tM1 LYS 47 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2z5tM1 LYS 47 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2z5tM1 LYS 47 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2z5tM1 LYS 47 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2z5tM1 GLU 48 H 0.12 0.05 -0.28 -0.55 8.60 7.95 2z5tM1 GLU 48 HA 0.13 0.08 0.49 -0.75 4.29 4.25 2z5tM1 GLU 48 HB2 0.29 -0.03 0.18 -0.04 2.09 2.49 2z5tM1 GLU 48 HB3 0.49 0.08 0.00 -0.04 1.99 2.52 2z5tM1 GLU 48 HG2 0.08 0.07 0.04 -0.04 2.34 2.49 2z5tM1 GLU 48 HG3 0.07 -0.06 0.02 -0.04 2.34 2.32 2z5tM1 VAL 49 H 0.16 0.46 -0.17 -0.55 8.24 8.13 2z5tM1 VAL 49 HA -0.01 0.05 0.43 -0.75 4.13 3.85 2z5tM1 VAL 49 HB 0.02 0.10 0.13 -0.04 2.12 2.32 2z5tM1 VAL 49 HG13 -0.08 -0.00 -0.19 -0.04 0.97 0.66 2z5tM1 VAL 49 HG23 -0.19 0.02 -0.12 -0.04 0.95 0.62 2z5tM1 MET 50 H 0.08 0.61 -0.09 -0.55 8.47 8.52 2z5tM1 MET 50 HA 0.06 0.00 0.38 -0.75 4.52 4.21 2z5tM1 MET 50 HB2 0.08 0.10 0.11 -0.04 2.15 2.40 2z5tM1 MET 50 HB3 0.08 -0.04 0.01 -0.04 2.03 2.05 2z5tM1 MET 50 HG2 0.07 0.23 0.04 -0.04 2.63 2.93 2z5tM1 MET 50 HG3 0.10 -0.04 -0.03 -0.04 2.56 2.54 2z5tM1 MET 50 HE3 0.13 -0.01 -0.02 -0.04 2.10 2.16 2z5tM1 HIS 51 H 0.15 0.46 -0.22 -0.55 8.41 8.25 2z5tM1 HIS 51 HA -0.04 0.01 0.48 -0.75 4.63 4.32 2z5tM1 HIS 51 HB2 -0.07 -0.02 0.12 -0.04 3.26 3.24 2z5tM1 HIS 51 HB3 -0.12 0.13 0.21 -0.04 3.20 3.37 2z5tM1 HIS 51 HD2 -1.80 0.03 -0.14 -0.04 6.97 5.02 2z5tM1 HIS 51 HE1 -0.11 -0.00 -0.02 -0.04 7.75 7.58 2z5tM1 TYR 52 H 0.19 0.49 -0.16 -0.55 8.29 8.26 2z5tM1 TYR 52 HA -0.05 0.06 0.42 -0.75 4.56 4.24 2z5tM1 TYR 52 HB2 0.05 0.07 0.13 -0.04 3.06 3.27 2z5tM1 TYR 52 HB3 0.06 -0.02 0.06 -0.04 2.98 3.03 2z5tM1 TYR 52 HD2 0.24 0.12 -0.08 -0.04 7.15 7.39 2z5tM1 TYR 52 HE2 0.21 0.02 -0.14 -0.04 6.85 6.89 2z5tM1 LEU 53 H 0.08 0.53 -0.15 -0.55 8.37 8.29 2z5tM1 LEU 53 HA 0.06 0.04 0.56 -0.75 4.35 4.25 2z5tM1 LEU 53 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 2z5tM1 LEU 53 HB3 0.05 -0.05 -0.05 -0.04 1.64 1.55 2z5tM1 LEU 53 HG -0.03 0.10 -0.04 -0.04 1.64 1.63 2z5tM1 LEU 53 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.73 2z5tM1 LEU 53 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.69 2z5tM1 GLY 54 H 0.02 0.61 -0.07 -0.55 8.43 8.45 2z5tM1 GLY 54 HA2 0.05 -0.03 0.47 -0.51 4.01 4.00 2z5tM1 GLY 54 HA3 -0.02 0.09 0.31 -0.51 4.01 3.89 2z5tM1 GLN 55 H -0.12 0.55 -0.09 -0.55 8.47 8.26 2z5tM1 GLN 55 HA -0.05 -0.01 0.44 -0.75 4.36 3.99 2z5tM1 GLN 55 HB2 0.03 0.09 0.22 -0.04 2.15 2.44 2z5tM1 GLN 55 HB3 0.06 0.08 0.07 -0.04 2.02 2.18 2z5tM1 GLN 55 HG2 -0.71 0.13 0.05 -0.04 2.40 1.83 2z5tM1 GLN 55 HG3 -0.31 0.01 -0.00 -0.04 2.39 2.04 2z5tM1 GLN 55 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 2z5tM1 GLN 55 HE22 0.04 0.15 0.06 -0.04 7.69 7.90 2z5tM1 TYR 56 H 0.20 0.45 -0.30 -0.55 8.29 8.09 2z5tM1 TYR 56 HA 0.04 0.04 0.36 -0.75 4.56 4.25 2z5tM1 TYR 56 HB2 0.05 0.11 0.14 -0.04 3.06 3.31 2z5tM1 TYR 56 HB3 0.04 0.11 0.20 -0.04 2.98 3.29 2z5tM1 TYR 56 HD2 0.03 0.05 -0.10 -0.04 7.15 7.09 2z5tM1 TYR 56 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 2z5tM1 ILE 57 H 0.21 0.56 -0.04 -0.55 8.25 8.43 2z5tM1 ILE 57 HA 0.08 0.01 0.38 -0.75 4.18 3.89 2z5tM1 ILE 57 HB 0.13 0.12 0.13 -0.04 1.89 2.23 2z5tM1 ILE 57 HG12 0.21 -0.06 -0.06 -0.04 1.49 1.54 2z5tM1 ILE 57 HG13 0.29 0.06 0.03 -0.04 1.21 1.55 2z5tM1 ILE 57 HG23 0.16 -0.02 -0.14 -0.04 0.93 0.89 2z5tM1 ILE 57 HD13 0.21 -0.01 -0.13 -0.04 0.88 0.91 2z5tM1 MET 58 H 0.08 0.54 -0.28 -0.55 8.47 8.26 2z5tM1 MET 58 HA 0.31 -0.03 0.42 -0.75 4.52 4.47 2z5tM1 MET 58 HB2 0.03 0.23 0.17 -0.04 2.15 2.54 2z5tM1 MET 58 HB3 0.03 0.10 0.13 -0.04 2.03 2.26 2z5tM1 MET 58 HG2 0.06 -0.00 -0.02 -0.04 2.63 2.63 2z5tM1 MET 58 HG3 0.02 -0.06 0.05 -0.04 2.56 2.53 2z5tM1 MET 58 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 2z5tM1 MET 59 H -0.00 0.65 0.04 -0.55 8.47 8.61 2z5tM1 MET 59 HA -0.01 0.05 0.44 -0.75 4.52 4.26 2z5tM1 MET 59 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.14 2z5tM1 MET 59 HB3 0.01 -0.04 0.11 -0.04 2.03 2.06 2z5tM1 MET 59 HG2 -0.03 0.13 0.19 -0.04 2.63 2.87 2z5tM1 MET 59 HG3 -0.07 -0.03 -0.05 -0.04 2.56 2.37 2z5tM1 MET 59 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.07 2z5tM1 LYS 60 H -0.19 0.54 -0.14 -0.55 8.42 8.07 2z5tM1 LYS 60 HA -0.15 0.13 0.77 -0.75 4.32 4.31 2z5tM1 LYS 60 HB2 -0.45 0.09 0.08 -0.04 1.87 1.55 2z5tM1 LYS 60 HB3 -0.24 -0.04 0.11 -0.04 1.79 1.58 2z5tM1 LYS 60 HG2 -0.21 0.02 -0.00 -0.04 1.46 1.23 2z5tM1 LYS 60 HG3 -0.46 0.02 -0.03 -0.04 1.46 0.94 2z5tM1 LYS 60 HD2 -0.33 -0.02 -0.00 -0.04 1.69 1.29 2z5tM1 LYS 60 HD3 -0.61 -0.06 0.01 -0.04 1.68 0.98 2z5tM1 LYS 60 HE2 -0.13 0.04 0.05 -0.04 2.99 2.91 2z5tM1 LYS 60 HE3 -0.09 0.01 0.03 -0.04 2.99 2.89 2z5tM1 GLN 61 H -0.08 0.21 -0.62 -0.55 8.47 7.43 2z5tM1 GLN 61 HA -0.37 0.00 0.38 -0.75 4.36 3.61 2z5tM1 GLN 61 HB2 -0.17 0.07 -0.15 -0.04 2.15 1.85 2z5tM1 GLN 61 HB3 -0.34 -0.07 0.16 -0.04 2.02 1.73 2z5tM1 GLN 61 HG2 -0.08 -0.06 0.06 -0.04 2.40 2.29 2z5tM1 GLN 61 HG3 -0.06 0.18 -0.07 -0.04 2.39 2.40 2z5tM1 GLN 61 HE21 -0.03 -0.09 0.01 -0.04 6.97 6.82 2z5tM1 GLN 61 HE22 -0.02 0.10 0.02 -0.04 7.69 7.75 2z5tM1 LEU 62 H -0.10 0.52 0.08 -0.55 8.37 8.32 2z5tM1 LEU 62 HA -0.11 0.22 0.48 -0.75 4.35 4.18 2z5tM1 LEU 62 HB2 0.03 -0.11 0.03 -0.04 1.64 1.55 2z5tM1 LEU 62 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.53 2z5tM1 LEU 62 HG -0.10 0.02 -0.12 -0.04 1.64 1.40 2z5tM1 LEU 62 HD13 0.14 -0.05 -0.08 -0.04 0.93 0.90 2z5tM1 LEU 62 HD23 -0.08 0.08 -0.06 -0.04 0.89 0.79 2z5tM1 TYR 63 H -0.14 0.07 -0.13 -0.55 8.29 7.53 2z5tM1 TYR 63 HA -0.16 0.03 0.58 -0.75 4.56 4.26 2z5tM1 TYR 63 HB2 -0.10 0.10 0.01 -0.04 3.06 3.03 2z5tM1 TYR 63 HB3 -0.09 -0.07 0.01 -0.04 2.98 2.78 2z5tM1 TYR 63 HD2 -0.04 0.07 -0.29 -0.04 7.15 6.85 2z5tM1 TYR 63 HE2 -0.03 0.03 0.01 -0.04 6.85 6.82 2z5tM1 ASP 64 H -0.09 0.70 0.28 -0.55 8.40 8.74 2z5tM1 ASP 64 HA 0.12 0.06 0.55 -0.75 4.63 4.60 2z5tM1 ASP 64 HB2 -0.16 0.05 0.12 -0.04 2.71 2.69 2z5tM1 ASP 64 HB3 -0.07 0.10 0.05 -0.04 2.70 2.75 2z5tM1 LYS 65 H 0.03 0.15 0.15 -0.55 8.42 8.20 2z5tM1 LYS 65 HA 0.13 0.15 0.31 -0.75 4.32 4.15 2z5tM1 LYS 65 HB2 0.02 -0.10 0.12 -0.04 1.87 1.87 2z5tM1 LYS 65 HB3 0.03 0.01 -0.01 -0.04 1.79 1.79 2z5tM1 LYS 65 HG2 -0.02 0.06 0.04 -0.04 1.46 1.51 2z5tM1 LYS 65 HG3 -0.04 0.06 0.10 -0.04 1.46 1.54 2z5tM1 LYS 65 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 2z5tM1 LYS 65 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2z5tM1 LYS 65 HE2 -0.04 0.05 0.04 -0.04 2.99 2.99 2z5tM1 LYS 65 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 2z5tM1 GLN 66 H 0.04 -0.01 -0.15 -0.55 8.47 7.80 2z5tM1 GLN 66 HA 0.03 0.19 0.59 -0.75 4.36 4.41 2z5tM1 GLN 66 HB2 0.02 -0.05 0.07 -0.04 2.15 2.16 2z5tM1 GLN 66 HB3 0.02 0.01 -0.07 -0.04 2.02 1.94 2z5tM1 GLN 66 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 2z5tM1 GLN 66 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 2z5tM1 GLN 66 HE21 0.02 0.03 -0.10 -0.04 6.97 6.87 2z5tM1 GLN 66 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 2z5tM1 ARG 67 H 0.01 0.06 -0.26 -0.55 8.46 7.71 2z5tM1 ARG 67 HA 0.04 0.18 0.89 -0.75 4.34 4.70 2z5tM1 ARG 67 HB2 -0.11 -0.03 0.18 -0.04 1.90 1.90 2z5tM1 ARG 67 HB3 0.01 -0.01 0.08 -0.04 1.80 1.83 2z5tM1 ARG 67 HG2 0.04 0.15 -0.26 -0.04 1.67 1.56 2z5tM1 ARG 67 HG3 0.01 -0.10 -0.22 -0.04 1.67 1.33 2z5tM1 ARG 67 HD2 0.03 0.03 -0.05 -0.04 3.22 3.19 2z5tM1 ARG 67 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 2z5tM1 GLN 68 H 0.03 0.22 -0.02 -0.55 8.47 8.16 2z5tM1 GLN 68 HA 0.00 0.28 0.00 -0.75 4.36 3.90 2z5tM1 GLN 68 HB2 -0.05 -0.05 0.02 -0.04 2.15 2.04 2z5tM1 GLN 68 HB3 -0.18 -0.00 0.07 -0.04 2.02 1.87 2z5tM1 GLN 68 HG2 0.13 0.41 -0.12 -0.04 2.40 2.78 2z5tM1 GLN 68 HG3 0.02 -0.01 -0.17 -0.04 2.39 2.20 2z5tM1 GLN 68 HE21 0.08 -0.08 0.02 -0.04 6.97 6.94 2z5tM1 GLN 68 HE22 0.10 0.41 0.10 -0.04 7.69 8.26 2z5tM1 HIS 69 H 0.01 0.05 -0.30 -0.55 8.41 7.62 2z5tM1 HIS 69 HA -0.10 0.16 0.74 -0.75 4.63 4.68 2z5tM1 HIS 69 HB2 -0.07 -0.17 0.14 -0.04 3.26 3.13 2z5tM1 HIS 69 HB3 -0.05 0.06 0.06 -0.04 3.20 3.22 2z5tM1 HIS 69 HD2 -0.04 -0.03 -0.08 -0.04 6.97 6.78 2z5tM1 HIS 69 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.64 2z5tM1 ILE 70 H -0.48 0.53 0.10 -0.55 8.25 7.84 2z5tM1 ILE 70 HA -0.40 0.16 0.88 -0.75 4.18 4.06 2z5tM1 ILE 70 HB -0.37 0.06 0.21 -0.04 1.89 1.75 2z5tM1 ILE 70 HG12 -1.10 -0.09 -0.01 -0.04 1.49 0.24 2z5tM1 ILE 70 HG13 -0.30 -0.00 0.02 -0.04 1.21 0.89 2z5tM1 ILE 70 HG23 -0.43 -0.01 -0.16 -0.04 0.93 0.30 2z5tM1 ILE 70 HD13 -0.13 -0.00 -0.10 -0.04 0.88 0.60 2z5tM1 VAL 71 H -0.56 0.71 0.35 -0.55 8.24 8.19 2z5tM1 VAL 71 HA -0.24 0.16 0.77 -0.75 4.13 4.07 2z5tM1 VAL 71 HB -1.03 -0.06 0.03 -0.04 2.12 1.03 2z5tM1 VAL 71 HG13 0.05 -0.01 -0.33 -0.04 0.97 0.64 2z5tM1 VAL 71 HG23 -0.33 0.01 -0.23 -0.04 0.95 0.36 2z5tM1 HIS 72 H -0.08 0.84 0.13 -0.55 8.41 8.75 2z5tM1 HIS 72 HA 0.09 0.05 0.97 -0.75 4.63 4.98 2z5tM1 HIS 72 HB2 -0.01 0.22 0.24 -0.04 3.26 3.68 2z5tM1 HIS 72 HB3 0.18 -0.03 0.10 -0.04 3.20 3.41 2z5tM1 HIS 72 HD2 -0.03 0.10 -0.06 -0.04 6.97 6.94 2z5tM1 HIS 72 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.58 2z5tM1 CYS 73 H 0.20 0.35 0.17 -0.55 8.50 8.68 2z5tM1 CYS 73 HA 0.07 0.23 0.68 -0.75 4.58 4.79 2z5tM1 CYS 73 HB2 0.13 -0.18 -0.08 -0.04 2.97 2.80 2z5tM1 CYS 73 HB3 0.20 -0.01 -0.24 -0.04 2.97 2.88 2z5tM1 HIS 74 H 0.26 0.23 0.07 -0.55 8.41 8.42 2z5tM1 HIS 74 HA 0.04 0.00 0.54 -0.75 4.63 4.46 2z5tM1 HIS 74 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 2z5tM1 HIS 74 HB3 0.05 -0.03 0.23 -0.04 3.20 3.41 2z5tM1 HIS 74 HD2 0.09 0.00 0.04 -0.04 6.97 7.05 2z5tM1 HIS 74 HE1 -0.04 0.00 -0.06 -0.04 7.75 7.61 2z5tM1 ASP 75 H 0.08 0.09 0.14 -0.55 8.40 8.16 2z5tM1 ASP 75 HA 0.02 -0.02 0.30 -0.75 4.63 4.17 2z5tM1 ASP 75 HB2 -0.12 0.18 -0.06 -0.04 2.71 2.67 2z5tM1 ASP 75 HB3 -0.01 -0.01 0.16 -0.04 2.70 2.80 2z5tM1 ASP 76 H 0.01 0.25 -0.25 -0.55 8.40 7.86 2z5tM1 ASP 76 HA 0.02 0.22 0.63 -0.75 4.63 4.74 2z5tM1 ASP 76 HB2 -0.02 0.21 -0.11 -0.04 2.71 2.75 2z5tM1 ASP 76 HB3 0.06 -0.05 0.04 -0.04 2.70 2.71 2z5tM1 PRO 77 HA 0.01 0.04 0.46 -0.51 4.44 4.45 2z5tM1 PRO 77 HB2 0.04 0.04 0.01 -0.04 2.28 2.33 2z5tM1 PRO 77 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2z5tM1 PRO 77 HG2 0.07 0.09 0.06 -0.04 2.03 2.22 2z5tM1 PRO 77 HG3 0.03 0.04 0.06 -0.04 2.03 2.13 2z5tM1 PRO 77 HD2 0.12 0.15 0.20 -0.04 3.68 4.11 2z5tM1 PRO 77 HD3 0.04 0.20 0.13 -0.04 3.65 3.98 2z5tM1 LEU 78 H 0.11 0.15 -0.35 -0.55 8.37 7.73 2z5tM1 LEU 78 HA -0.07 0.07 0.45 -0.75 4.35 4.05 2z5tM1 LEU 78 HB2 0.04 0.03 0.02 -0.04 1.64 1.70 2z5tM1 LEU 78 HB3 0.16 0.05 -0.01 -0.04 1.64 1.81 2z5tM1 LEU 78 HG 0.06 -0.01 -0.24 -0.04 1.64 1.40 2z5tM1 LEU 78 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.76 2z5tM1 LEU 78 HD23 0.22 0.01 -0.11 -0.04 0.89 0.97 2z5tM1 GLY 79 H 0.06 0.36 -0.07 -0.55 8.43 8.22 2z5tM1 GLY 79 HA2 0.05 0.00 0.42 -0.51 4.01 3.97 2z5tM1 GLY 79 HA3 0.06 0.19 0.24 -0.51 4.01 3.99 2z5tM1 GLU 80 H 0.01 0.27 -0.27 -0.55 8.60 8.06 2z5tM1 GLU 80 HA 0.00 0.02 0.40 -0.75 4.29 3.96 2z5tM1 GLU 80 HB2 -0.01 0.21 0.13 -0.04 2.09 2.38 2z5tM1 GLU 80 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.94 2z5tM1 GLU 80 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2z5tM1 GLU 80 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 2z5tM1 LEU 81 H -0.03 0.31 -0.24 -0.55 8.37 7.86 2z5tM1 LEU 81 HA -0.04 0.07 0.44 -0.75 4.35 4.07 2z5tM1 LEU 81 HB2 -0.07 0.09 0.12 -0.04 1.64 1.73 2z5tM1 LEU 81 HB3 -0.08 -0.03 -0.06 -0.04 1.64 1.44 2z5tM1 LEU 81 HG -0.06 0.07 -0.05 -0.04 1.64 1.56 2z5tM1 LEU 81 HD13 -0.10 -0.02 -0.24 -0.04 0.93 0.52 2z5tM1 LEU 81 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2z5tM1 LEU 82 H -0.04 0.43 -0.06 -0.55 8.37 8.15 2z5tM1 LEU 82 HA -0.10 0.09 0.45 -0.75 4.35 4.04 2z5tM1 LEU 82 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 2z5tM1 LEU 82 HB3 -0.14 -0.09 -0.08 -0.04 1.64 1.29 2z5tM1 LEU 82 HG -0.11 0.11 -0.02 -0.04 1.64 1.57 2z5tM1 LEU 82 HD13 -0.18 -0.03 -0.21 -0.04 0.93 0.47 2z5tM1 LEU 82 HD23 -0.31 -0.02 -0.17 -0.04 0.89 0.34 2z5tM1 GLU 83 H -0.01 0.55 -0.22 -0.55 8.60 8.37 2z5tM1 GLU 83 HA 0.00 0.05 0.24 -0.75 4.29 3.83 2z5tM1 GLU 83 HB2 -0.02 0.21 -0.08 -0.04 2.09 2.16 2z5tM1 GLU 83 HB3 -0.01 -0.11 0.18 -0.04 1.99 2.01 2z5tM1 GLU 83 HG2 -0.01 -0.06 0.00 -0.04 2.34 2.23 2z5tM1 GLU 83 HG3 -0.02 0.18 -0.30 -0.04 2.34 2.15 2z5tM1 VAL 84 H 0.01 0.15 -0.27 -0.55 8.24 7.58 2z5tM1 VAL 84 HA 0.03 0.14 0.72 -0.75 4.13 4.28 2z5tM1 VAL 84 HB 0.07 -0.05 0.13 -0.04 2.12 2.22 2z5tM1 VAL 84 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 2z5tM1 VAL 84 HG23 0.04 -0.02 -0.24 -0.04 0.95 0.69 2z5tM1 GLY 85 H 0.06 0.16 0.14 -0.55 8.43 8.25 2z5tM1 GLY 85 HA2 0.14 0.06 0.52 -0.51 4.01 4.23 2z5tM1 GLY 85 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 2z5tM1 SER 86 H 0.12 0.21 0.06 -0.55 8.46 8.30 2z5tM1 SER 86 HA 0.17 0.15 0.59 -0.75 4.49 4.65 2z5tM1 SER 86 HB2 -0.04 0.12 0.12 -0.04 3.95 4.11 2z5tM1 SER 86 HB3 0.23 0.02 -0.10 -0.04 3.93 4.04 2z5tM1 PHE 87 H -0.11 0.54 0.33 -0.55 8.34 8.54 2z5tM1 PHE 87 HA -0.02 0.08 0.44 -0.75 4.62 4.37 2z5tM1 PHE 87 HB2 -0.03 0.06 0.14 -0.04 3.15 3.27 2z5tM1 PHE 87 HB3 -0.02 0.09 -0.16 -0.04 3.06 2.92 2z5tM1 PHE 87 HD2 -0.03 0.11 -0.30 -0.04 7.28 7.01 2z5tM1 PHE 87 HE2 -0.03 0.01 -0.19 -0.04 7.38 7.13 2z5tM1 PHE 87 HZ -0.01 0.02 -0.14 -0.04 7.32 7.14 2z5tM1 SER 88 H 0.11 0.20 0.17 -0.55 8.46 8.39 2z5tM1 SER 88 HA -0.16 0.36 0.97 -0.75 4.49 4.90 2z5tM1 SER 88 HB2 0.08 0.06 0.03 -0.04 3.95 4.07 2z5tM1 SER 88 HB3 0.08 0.01 0.11 -0.04 3.93 4.08 2z5tM1 VAL 89 H -0.08 0.71 0.29 -0.55 8.24 8.61 2z5tM1 VAL 89 HA 0.14 0.10 0.50 -0.75 4.13 4.12 2z5tM1 VAL 89 HB 0.05 0.00 0.12 -0.04 2.12 2.25 2z5tM1 VAL 89 HG13 -0.12 0.09 0.03 -0.04 0.97 0.93 2z5tM1 VAL 89 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 2z5tM1 LYS 90 H 0.06 0.04 -0.21 -0.55 8.42 7.75 2z5tM1 LYS 90 HA 0.02 0.19 0.72 -0.75 4.32 4.50 2z5tM1 LYS 90 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.78 2z5tM1 LYS 90 HB3 -0.02 0.04 0.13 -0.04 1.79 1.90 2z5tM1 LYS 90 HG2 -0.02 0.05 -0.05 -0.04 1.46 1.40 2z5tM1 LYS 90 HG3 -0.05 -0.07 0.02 -0.04 1.46 1.31 2z5tM1 LYS 90 HD2 -0.17 -0.00 -0.00 -0.04 1.69 1.48 2z5tM1 LYS 90 HD3 -0.07 0.03 0.01 -0.04 1.68 1.62 2z5tM1 LYS 90 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 2z5tM1 LYS 90 HE3 -0.25 -0.05 -0.01 -0.04 2.99 2.63 2z5tM1 ASN 91 H 0.07 0.30 -0.54 -0.55 8.53 7.81 2z5tM1 ASN 91 HA 0.03 0.17 0.64 -0.75 4.76 4.85 2z5tM1 ASN 91 HB2 0.04 0.02 -0.02 -0.04 2.88 2.88 2z5tM1 ASN 91 HB3 0.07 -0.09 0.22 -0.04 2.79 2.95 2z5tM1 ASN 91 HD21 0.03 0.03 0.06 -0.04 7.03 7.11 2z5tM1 ASN 91 HD22 0.05 -0.03 0.07 -0.04 7.74 7.79 2z5tM1 PRO 92 HA -0.05 0.14 0.10 -0.51 4.44 4.12 2z5tM1 PRO 92 HB2 -0.78 -0.06 0.10 -0.04 2.28 1.49 2z5tM1 PRO 92 HB3 -0.10 0.15 0.10 -0.04 2.02 2.12 2z5tM1 PRO 92 HG2 -0.07 -0.01 -0.06 -0.04 2.03 1.85 2z5tM1 PRO 92 HG3 0.02 0.13 0.02 -0.04 2.03 2.16 2z5tM1 PRO 92 HD2 0.02 0.08 -0.08 -0.04 3.68 3.66 2z5tM1 PRO 92 HD3 0.02 0.13 -0.55 -0.04 3.65 3.21 2z5tM1 SER 93 H -0.07 0.15 -0.51 -0.55 8.46 7.48 2z5tM1 SER 93 HA -0.03 -0.01 0.39 -0.75 4.49 4.09 2z5tM1 SER 93 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 2z5tM1 SER 93 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 2z5tM1 PRO 94 HA -0.10 0.10 0.51 -0.51 4.44 4.44 2z5tM1 PRO 94 HB2 -0.34 -0.01 -0.06 -0.04 2.28 1.83 2z5tM1 PRO 94 HB3 -0.12 0.15 0.06 -0.04 2.02 2.06 2z5tM1 PRO 94 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2z5tM1 PRO 94 HG3 -0.03 0.04 0.08 -0.04 2.03 2.07 2z5tM1 PRO 94 HD2 -0.10 0.16 0.03 -0.04 3.68 3.73 2z5tM1 PRO 94 HD3 -0.04 0.07 0.14 -0.04 3.65 3.78 2z5tM1 LEU 95 H -0.39 0.29 -0.30 -0.55 8.37 7.43 2z5tM1 LEU 95 HA -0.30 0.07 0.47 -0.75 4.35 3.84 2z5tM1 LEU 95 HB2 -0.57 -0.04 0.06 -0.04 1.64 1.05 2z5tM1 LEU 95 HB3 -0.52 0.22 0.19 -0.04 1.64 1.48 2z5tM1 LEU 95 HG -0.08 -0.03 -0.17 -0.04 1.64 1.31 2z5tM1 LEU 95 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.66 2z5tM1 LEU 95 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.73 2z5tM1 TYR 96 H -0.33 0.40 0.01 -0.55 8.29 7.82 2z5tM1 TYR 96 HA -0.04 0.02 0.37 -0.75 4.56 4.16 2z5tM1 TYR 96 HB2 -0.03 0.05 0.07 -0.04 3.06 3.12 2z5tM1 TYR 96 HB3 -0.02 -0.01 0.00 -0.04 2.98 2.91 2z5tM1 TYR 96 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.98 2z5tM1 TYR 96 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 2z5tM1 GLU 97 H 0.02 0.59 -0.12 -0.55 8.60 8.54 2z5tM1 GLU 97 HA 0.02 0.00 0.51 -0.75 4.29 4.07 2z5tM1 GLU 97 HB2 -0.03 0.09 0.16 -0.04 2.09 2.26 2z5tM1 GLU 97 HB3 -0.01 0.00 0.00 -0.04 1.99 1.94 2z5tM1 GLU 97 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2z5tM1 GLU 97 HG3 0.03 -0.02 0.06 -0.04 2.34 2.38 2z5tM1 MET 98 H -0.06 0.56 -0.11 -0.55 8.47 8.31 2z5tM1 MET 98 HA -0.05 0.07 0.49 -0.75 4.52 4.28 2z5tM1 MET 98 HB2 -0.10 0.14 0.14 -0.04 2.15 2.29 2z5tM1 MET 98 HB3 -0.10 0.09 0.15 -0.04 2.03 2.13 2z5tM1 MET 98 HG2 -0.07 0.09 -0.08 -0.04 2.63 2.53 2z5tM1 MET 98 HG3 -0.10 -0.10 -0.33 -0.04 2.56 1.99 2z5tM1 MET 98 HE3 -0.10 0.01 -0.09 -0.04 2.10 1.88 2z5tM1 LEU 99 H -0.01 0.52 -0.21 -0.55 8.37 8.12 2z5tM1 LEU 99 HA -0.04 -0.02 0.36 -0.75 4.35 3.90 2z5tM1 LEU 99 HB2 0.05 0.13 0.09 -0.04 1.64 1.86 2z5tM1 LEU 99 HB3 0.00 -0.08 -0.04 -0.04 1.64 1.49 2z5tM1 LEU 99 HG -0.00 0.24 -0.00 -0.04 1.64 1.83 2z5tM1 LEU 99 HD13 0.10 -0.04 -0.10 -0.04 0.93 0.85 2z5tM1 LEU 99 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 2z5tM1 LYS 100 H 0.01 0.47 -0.19 -0.55 8.42 8.15 2z5tM1 LYS 100 HA -0.00 0.00 0.56 -0.75 4.32 4.12 2z5tM1 LYS 100 HB2 0.00 0.16 0.23 -0.04 1.87 2.22 2z5tM1 LYS 100 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 2z5tM1 LYS 100 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.41 2z5tM1 LYS 100 HG3 0.02 0.16 0.08 -0.04 1.46 1.67 2z5tM1 LYS 100 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2z5tM1 LYS 100 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 2z5tM1 LYS 100 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2z5tM1 LYS 100 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2z5tM1 ARG 101 H -0.02 0.45 -0.19 -0.55 8.46 8.16 2z5tM1 ARG 101 HA -0.01 0.04 0.55 -0.75 4.34 4.16 2z5tM1 ARG 101 HB2 -0.03 0.19 0.16 -0.04 1.90 2.17 2z5tM1 ARG 101 HB3 -0.02 -0.09 0.08 -0.04 1.80 1.73 2z5tM1 ARG 101 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 2z5tM1 ARG 101 HG3 -0.01 0.12 0.04 -0.04 1.67 1.78 2z5tM1 ARG 101 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 2z5tM1 ARG 101 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 2z5tM1 ASN 102 H -0.03 0.22 -0.37 -0.55 8.53 7.80 2z5tM1 ASN 102 HA -0.05 0.15 0.81 -0.75 4.76 4.92 2z5tM1 ASN 102 HB2 -0.06 0.07 0.01 -0.04 2.88 2.86 2z5tM1 ASN 102 HB3 -0.08 -0.19 0.14 -0.04 2.79 2.62 2z5tM1 LEU 103 H -0.03 0.41 -0.10 -0.55 8.37 8.11 2z5tM1 LEU 103 HA -0.05 0.09 0.97 -0.75 4.35 4.61 2z5tM1 LEU 103 HB2 -0.01 0.12 0.05 -0.04 1.64 1.76 2z5tM1 LEU 103 HB3 -0.00 -0.08 -0.17 -0.04 1.64 1.35 2z5tM1 LEU 103 HG -0.04 0.00 -0.19 -0.04 1.64 1.37 2z5tM1 LEU 103 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2z5tM1 LEU 103 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.61 2z5tM1 VAL 104 H 0.01 0.71 0.22 -0.55 8.24 8.63 2z5tM1 VAL 104 HA 0.02 0.15 0.90 -0.75 4.13 4.44 2z5tM1 VAL 104 HB 0.11 0.04 0.18 -0.04 2.12 2.41 2z5tM1 VAL 104 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 2z5tM1 VAL 104 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.87 2z5tM1 ILE 105 H 0.03 0.18 0.12 -0.55 8.25 8.02 2z5tM1 ILE 105 HA 0.04 0.06 0.55 -0.75 4.18 4.07 2z5tM1 ILE 105 HB 0.02 0.02 0.14 -0.04 1.89 2.03 2z5tM1 ILE 105 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.35 2z5tM1 ILE 105 HG13 0.01 0.07 -0.02 -0.04 1.21 1.23 2z5tM1 ILE 105 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.83 2z5tM1 ILE 105 HD13 0.01 -0.00 0.00 -0.04 0.88 0.84 2z5tM1 LEU 106 H 0.05 0.74 0.39 -0.55 8.37 9.00 2z5tM1 LEU 106 HA 0.02 0.19 0.64 -0.75 4.35 4.45 2z5tM1 LEU 106 HB2 0.04 0.01 -0.10 -0.04 1.64 1.55 2z5tM1 LEU 106 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 2z5tM1 LEU 106 HG 0.08 0.03 -0.21 -0.04 1.64 1.50 2z5tM1 LEU 106 HD13 0.07 -0.01 -0.25 -0.04 0.93 0.69 2z5tM1 LEU 106 HD23 0.01 0.01 -0.08 -0.04 0.89 0.80