============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 18 1.000 -37.645 -39.741 -21.860 -99.200 -91.000 TYR 20 0.840 -42.762 -37.363 -17.584 -99.200 -91.000 TRP 23 1.040 -33.292 -37.465 -10.588 -99.200 -91.000 TRP6 23 1.020 -32.278 -38.100 -8.552 -99.200 -91.000 TYR 27 0.840 -38.981 -23.648 -5.457 -99.200 -91.000 TYR 34 0.840 -46.366 -7.108 5.126 -99.200 -91.000 HIS 37 0.900 -43.821 -4.783 15.222 -99.200 -91.000 TYR 39 0.840 -41.450 5.857 15.734 -99.200 -91.000 PHE 43 1.000 -40.274 16.555 22.663 -99.200 -91.000 PHE 50 1.000 -46.855 13.335 14.497 -99.200 -91.000 TRP 57 1.040 -32.142 6.128 14.351 -99.200 -91.000 TRP6 57 1.020 -31.865 7.011 12.176 -99.200 -91.000 HIS 65 0.900 -37.454 7.120 12.543 -99.200 -91.000 HIS 72 0.900 -49.363 5.702 8.690 -99.200 -91.000 PHE 81 1.000 -30.387 11.567 14.296 -99.200 -91.000 TYR 89 0.840 -21.591 -0.176 10.328 -99.200 -91.000 TYR 96 0.840 -26.710 7.194 14.639 -99.200 -91.000 PHE 99 1.000 -30.301 4.750 7.902 -99.200 -91.000 HIS 103 0.900 -32.301 5.406 3.635 -99.200 -91.000 PHE 107 1.000 -29.540 15.448 9.193 -99.200 -91.000 TRP 116 1.040 -36.653 21.443 11.267 -99.200 -91.000 TRP6 116 1.020 -36.055 19.389 12.268 -99.200 -91.000 PHE 126 1.000 -54.010 15.263 15.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3caeE1 MET 17 HA 0.02 0.08 0.19 -0.75 4.52 4.05 3caeE1 MET 17 HB2 0.03 0.01 0.09 -0.04 2.15 2.25 3caeE1 MET 17 HB3 0.02 -0.25 0.14 -0.04 2.03 1.89 3caeE1 MET 17 HG2 0.03 0.08 0.07 -0.04 2.63 2.77 3caeE1 MET 17 HG3 0.02 0.06 0.06 -0.04 2.56 2.66 3caeE1 MET 17 HE3 0.01 0.02 0.05 -0.04 2.10 2.14 3caeE1 GLY 18 H 0.01 0.19 0.14 -0.55 8.43 8.23 3caeE1 GLY 18 HA2 -0.00 0.13 0.50 -0.51 4.01 4.13 3caeE1 GLY 18 HA3 0.00 0.09 0.35 -0.51 4.01 3.94 3caeE1 LEU 19 H 0.01 0.06 -0.11 -0.55 8.37 7.77 3caeE1 LEU 19 HA -0.00 0.11 0.43 -0.75 4.35 4.13 3caeE1 LEU 19 HB2 0.00 0.01 0.08 -0.04 1.64 1.70 3caeE1 LEU 19 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 3caeE1 LEU 19 HG 0.00 0.01 -0.14 -0.04 1.64 1.47 3caeE1 LEU 19 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 3caeE1 LEU 19 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 3caeE1 GLU 20 H 0.02 0.05 -0.27 -0.55 8.60 7.86 3caeE1 GLU 20 HA 0.04 0.03 0.35 -0.75 4.29 3.95 3caeE1 GLU 20 HB2 0.06 0.08 0.14 -0.04 2.09 2.33 3caeE1 GLU 20 HB3 0.05 0.08 0.00 -0.04 1.99 2.09 3caeE1 GLU 20 HG2 0.30 -0.03 0.02 -0.04 2.34 2.59 3caeE1 GLU 20 HG3 0.12 -0.06 0.04 -0.04 2.34 2.40 3caeE1 ASP 21 H -0.00 0.71 -0.15 -0.55 8.40 8.40 3caeE1 ASP 21 HA -0.05 0.01 0.35 -0.75 4.63 4.18 3caeE1 ASP 21 HB2 -0.02 0.06 0.12 -0.04 2.71 2.82 3caeE1 ASP 21 HB3 -0.01 0.05 0.19 -0.04 2.70 2.88 3caeE1 LYS 22 H -0.01 0.56 -0.11 -0.55 8.42 8.30 3caeE1 LYS 22 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 3caeE1 LYS 22 HB2 -0.01 0.06 0.20 -0.04 1.87 2.08 3caeE1 LYS 22 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 3caeE1 LYS 22 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.42 3caeE1 LYS 22 HG3 -0.01 0.41 0.19 -0.04 1.46 2.01 3caeE1 LYS 22 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 3caeE1 LYS 22 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 3caeE1 LYS 22 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3caeE1 LYS 22 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3caeE1 VAL 23 H -0.03 0.67 -0.13 -0.55 8.24 8.21 3caeE1 VAL 23 HA -0.06 -0.02 0.33 -0.75 4.13 3.63 3caeE1 VAL 23 HB -0.04 0.12 0.14 -0.04 2.12 2.30 3caeE1 VAL 23 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 3caeE1 VAL 23 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 3caeE1 SER 24 H -0.09 0.55 -0.13 -0.55 8.46 8.24 3caeE1 SER 24 HA -0.47 0.02 0.51 -0.75 4.49 3.80 3caeE1 SER 24 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 3caeE1 SER 24 HB3 -0.14 -0.05 0.07 -0.04 3.93 3.77 3caeE1 LYS 25 H -0.05 0.66 -0.02 -0.55 8.42 8.45 3caeE1 LYS 25 HA 0.01 -0.01 0.42 -0.75 4.32 3.98 3caeE1 LYS 25 HB2 -0.02 0.18 0.26 -0.04 1.87 2.25 3caeE1 LYS 25 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.71 3caeE1 LYS 25 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 3caeE1 LYS 25 HG3 -0.02 0.32 0.04 -0.04 1.46 1.76 3caeE1 LYS 25 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 3caeE1 LYS 25 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 3caeE1 LYS 25 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3caeE1 LYS 25 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.84 3caeE1 GLN 26 H -0.04 0.63 -0.04 -0.55 8.47 8.47 3caeE1 GLN 26 HA -0.02 -0.02 0.38 -0.75 4.36 3.96 3caeE1 GLN 26 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 3caeE1 GLN 26 HB3 -0.05 0.14 0.11 -0.04 2.02 2.18 3caeE1 GLN 26 HG2 -0.03 -0.01 -0.35 -0.04 2.40 1.98 3caeE1 GLN 26 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 3caeE1 GLN 26 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 3caeE1 GLN 26 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 3caeE1 LEU 27 H -0.11 0.33 -0.43 -0.55 8.37 7.61 3caeE1 LEU 27 HA -0.05 -0.02 0.44 -0.75 4.35 3.97 3caeE1 LEU 27 HB2 -0.42 0.16 0.31 -0.04 1.64 1.65 3caeE1 LEU 27 HB3 -0.26 -0.04 0.06 -0.04 1.64 1.35 3caeE1 LEU 27 HG -0.20 0.19 0.10 -0.04 1.64 1.69 3caeE1 LEU 27 HD13 -0.63 -0.05 -0.07 -0.04 0.93 0.14 3caeE1 LEU 27 HD23 -0.09 -0.03 0.00 -0.04 0.89 0.74 3caeE1 GLU 28 H 0.02 0.66 -0.04 -0.55 8.60 8.70 3caeE1 GLU 28 HA 0.14 0.02 0.48 -0.75 4.29 4.17 3caeE1 GLU 28 HB2 0.06 0.13 0.27 -0.04 2.09 2.51 3caeE1 GLU 28 HB3 0.07 -0.06 0.02 -0.04 1.99 1.98 3caeE1 GLU 28 HG2 0.19 -0.04 0.02 -0.04 2.34 2.47 3caeE1 GLU 28 HG3 0.32 0.07 0.04 -0.04 2.34 2.73 3caeE1 SER 29 H 0.02 0.63 0.09 -0.55 8.46 8.65 3caeE1 SER 29 HA 0.02 0.01 0.40 -0.75 4.49 4.17 3caeE1 SER 29 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 3caeE1 SER 29 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 3caeE1 LYS 30 H 0.02 0.42 -0.33 -0.55 8.42 7.98 3caeE1 LYS 30 HA 0.01 0.03 0.50 -0.75 4.32 4.11 3caeE1 LYS 30 HB2 0.01 0.11 0.09 -0.04 1.87 2.04 3caeE1 LYS 30 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 3caeE1 LYS 30 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 3caeE1 LYS 30 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 3caeE1 LYS 30 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 3caeE1 LYS 30 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 3caeE1 LYS 30 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3caeE1 LYS 30 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3caeE1 GLY 31 H 0.05 0.34 -0.59 -0.55 8.43 7.68 3caeE1 GLY 31 HA2 0.06 0.05 0.32 -0.51 4.01 3.93 3caeE1 GLY 31 HA3 0.04 -0.01 0.45 -0.51 4.01 3.98 3caeE1 ILE 32 H 0.10 0.62 0.09 -0.55 8.25 8.51 3caeE1 ILE 32 HA 0.08 0.09 0.58 -0.75 4.18 4.18 3caeE1 ILE 32 HB 0.14 -0.06 0.09 -0.04 1.89 2.02 3caeE1 ILE 32 HG12 0.04 0.19 0.04 -0.04 1.49 1.72 3caeE1 ILE 32 HG13 0.02 -0.07 0.01 -0.04 1.21 1.13 3caeE1 ILE 32 HG23 0.11 -0.02 -0.20 -0.04 0.93 0.78 3caeE1 ILE 32 HD13 0.03 0.01 -0.17 -0.04 0.88 0.72 3caeE1 LYS 33 H 0.08 0.17 0.10 -0.55 8.42 8.22 3caeE1 LYS 33 HA 0.04 0.10 0.56 -0.75 4.32 4.27 3caeE1 LYS 33 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 3caeE1 LYS 33 HB3 0.04 -0.04 0.22 -0.04 1.79 1.97 3caeE1 LYS 33 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 3caeE1 LYS 33 HG3 -0.04 0.04 0.01 -0.04 1.46 1.43 3caeE1 LYS 33 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3caeE1 LYS 33 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 3caeE1 LYS 33 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 3caeE1 LYS 33 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 3caeE1 PHE 34 H 0.13 0.31 0.14 -0.55 8.34 8.36 3caeE1 PHE 34 HA 0.06 0.17 0.77 -0.75 4.62 4.86 3caeE1 PHE 34 HB2 0.07 -0.05 0.04 -0.04 3.15 3.17 3caeE1 PHE 34 HB3 0.05 0.02 -0.11 -0.04 3.06 2.98 3caeE1 PHE 34 HD2 0.08 0.20 -0.21 -0.04 7.28 7.31 3caeE1 PHE 34 HE2 0.10 -0.01 -0.08 -0.04 7.38 7.35 3caeE1 PHE 34 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 3caeE1 GLU 35 H 0.29 0.19 0.11 -0.55 8.60 8.65 3caeE1 GLU 35 HA -0.03 0.19 0.88 -0.75 4.29 4.58 3caeE1 GLU 35 HB2 0.22 -0.03 0.11 -0.04 2.09 2.35 3caeE1 GLU 35 HB3 0.15 -0.01 -0.04 -0.04 1.99 2.05 3caeE1 GLU 35 HG2 0.06 0.11 -0.19 -0.04 2.34 2.28 3caeE1 GLU 35 HG3 0.14 0.01 -0.14 -0.04 2.34 2.31 3caeE1 TYR 36 H 0.10 0.24 0.08 -0.55 8.29 8.15 3caeE1 TYR 36 HA 0.23 0.11 0.78 -0.75 4.56 4.93 3caeE1 TYR 36 HB2 0.32 0.02 -0.00 -0.04 3.06 3.36 3caeE1 TYR 36 HB3 0.05 0.03 0.09 -0.04 2.98 3.11 3caeE1 TYR 36 HD2 0.13 0.01 -0.08 -0.04 7.15 7.17 3caeE1 TYR 36 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.82 3caeE1 GLU 37 H -0.43 0.16 0.16 -0.55 8.60 7.95 3caeE1 GLU 37 HA -0.18 0.03 0.32 -0.75 4.29 3.71 3caeE1 GLU 37 HB2 -0.50 0.05 -0.12 -0.04 2.09 1.48 3caeE1 GLU 37 HB3 -0.20 0.03 0.18 -0.04 1.99 1.96 3caeE1 GLU 37 HG2 -0.30 0.02 0.09 -0.04 2.34 2.11 3caeE1 GLU 37 HG3 -1.16 -0.05 0.04 -0.04 2.34 1.13 3caeE1 GLU 38 H 0.01 0.03 -0.47 -0.55 8.60 7.63 3caeE1 GLU 38 HA -0.20 0.20 0.71 -0.75 4.29 4.24 3caeE1 GLU 38 HB2 -0.09 0.06 -0.08 -0.04 2.09 1.94 3caeE1 GLU 38 HB3 0.02 -0.06 -0.12 -0.04 1.99 1.79 3caeE1 GLU 38 HG2 -0.21 -0.01 -0.02 -0.04 2.34 2.05 3caeE1 GLU 38 HG3 -1.08 -0.01 -0.12 -0.04 2.34 1.08 3caeE1 TRP 39 H 0.15 0.07 -0.09 -0.55 7.97 7.55 3caeE1 TRP 39 HA -0.01 0.21 0.89 -0.75 4.62 4.96 3caeE1 TRP 39 HB2 -0.00 -0.06 -0.03 -0.04 3.23 3.10 3caeE1 TRP 39 HB3 -0.00 0.09 -0.06 -0.04 3.23 3.21 3caeE1 TRP 39 HD1 0.00 -0.09 -0.19 -0.04 7.22 6.90 3caeE1 TRP 39 HE1 0.00 -0.01 -0.08 -0.04 10.20 10.07 3caeE1 TRP 39 HE3 -0.00 0.01 0.07 -0.04 7.59 7.63 3caeE1 TRP 39 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 3caeE1 TRP 39 HZ3 -0.00 -0.01 0.03 -0.04 7.13 7.10 3caeE1 TRP 39 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 3caeE1 LYS 40 H 0.24 0.20 0.12 -0.55 8.42 8.43 3caeE1 LYS 40 HA 0.10 0.14 0.80 -0.75 4.32 4.60 3caeE1 LYS 40 HB2 0.08 0.00 0.02 -0.04 1.87 1.93 3caeE1 LYS 40 HB3 0.05 0.03 -0.05 -0.04 1.79 1.78 3caeE1 LYS 40 HG2 0.03 0.04 -0.18 -0.04 1.46 1.31 3caeE1 LYS 40 HG3 0.01 -0.01 -0.15 -0.04 1.46 1.27 3caeE1 LYS 40 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 3caeE1 LYS 40 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.58 3caeE1 LYS 40 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 3caeE1 LYS 40 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 3caeE1 VAL 41 H 0.10 0.17 0.09 -0.55 8.24 8.06 3caeE1 VAL 41 HA 0.08 0.22 0.84 -0.75 4.13 4.52 3caeE1 VAL 41 HB 0.11 -0.04 0.12 -0.04 2.12 2.27 3caeE1 VAL 41 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 3caeE1 VAL 41 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 3caeE1 PRO 42 HA -0.04 0.05 0.57 -0.51 4.44 4.51 3caeE1 PRO 42 HB2 0.01 0.00 0.08 -0.04 2.28 2.34 3caeE1 PRO 42 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 3caeE1 PRO 42 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 3caeE1 PRO 42 HG3 0.04 0.03 -0.02 -0.04 2.03 2.04 3caeE1 PRO 42 HD2 0.05 0.06 0.22 -0.04 3.68 3.97 3caeE1 PRO 42 HD3 0.08 0.39 0.28 -0.04 3.65 4.36 3caeE1 TYR 43 H -0.28 0.28 0.29 -0.55 8.29 8.03 3caeE1 TYR 43 HA 0.00 0.16 0.70 -0.75 4.56 4.66 3caeE1 TYR 43 HB2 0.00 -0.02 0.05 -0.04 3.06 3.05 3caeE1 TYR 43 HB3 0.00 0.05 -0.20 -0.04 2.98 2.79 3caeE1 TYR 43 HD2 0.00 0.08 -0.26 -0.04 7.15 6.93 3caeE1 TYR 43 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.74 3caeE1 SER 44 H 0.19 0.22 0.08 -0.55 8.46 8.41 3caeE1 SER 44 HA -0.10 0.18 1.05 -0.75 4.49 4.87 3caeE1 SER 44 HB2 0.01 0.06 -0.05 -0.04 3.95 3.93 3caeE1 SER 44 HB3 -0.02 0.03 -0.07 -0.04 3.93 3.84 3caeE1 ASN 45 H 0.05 0.17 0.11 -0.55 8.53 8.32 3caeE1 ASN 45 HA 0.14 0.12 0.71 -0.75 4.76 4.97 3caeE1 ASN 45 HB2 0.40 -0.01 0.03 -0.04 2.88 3.26 3caeE1 ASN 45 HB3 0.13 -0.01 0.06 -0.04 2.79 2.93 3caeE1 ASN 45 HD21 0.05 0.02 -0.01 -0.04 7.03 7.04 3caeE1 ASN 45 HD22 0.10 -0.02 -0.01 -0.04 7.74 7.78 3caeE1 ASN 46 H 0.04 0.17 0.15 -0.55 8.53 8.35 3caeE1 ASN 46 HA 0.01 0.19 1.10 -0.75 4.76 5.32 3caeE1 ASN 46 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 3caeE1 ASN 46 HB3 0.01 -0.02 0.00 -0.04 2.79 2.75 3caeE1 ASN 46 HD21 -0.02 -0.07 -0.16 -0.04 7.03 6.74 3caeE1 ASN 46 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 3caeE1 GLN 47 H 0.00 0.12 0.14 -0.55 8.47 8.18 3caeE1 GLN 47 HA 0.02 0.13 0.65 -0.75 4.36 4.41 3caeE1 GLN 47 HB2 0.00 -0.01 -0.04 -0.04 2.15 2.06 3caeE1 GLN 47 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 3caeE1 GLN 47 HG2 0.01 0.02 -0.01 -0.04 2.40 2.37 3caeE1 GLN 47 HG3 0.02 0.02 -0.06 -0.04 2.39 2.32 3caeE1 GLN 47 HE21 0.02 0.25 -0.13 -0.04 6.97 7.07 3caeE1 GLN 47 HE22 0.03 -0.01 -0.26 -0.04 7.69 7.40 3caeE1 GLN 48 H 0.02 0.21 0.16 -0.55 8.47 8.32 3caeE1 GLN 48 HA -0.08 0.17 0.93 -0.75 4.36 4.62 3caeE1 GLN 48 HB2 0.03 -0.03 0.05 -0.04 2.15 2.15 3caeE1 GLN 48 HB3 0.04 0.02 -0.06 -0.04 2.02 1.98 3caeE1 GLN 48 HG2 -0.22 0.03 0.02 -0.04 2.40 2.20 3caeE1 GLN 48 HG3 -0.07 0.04 -0.06 -0.04 2.39 2.26 3caeE1 GLN 48 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 3caeE1 GLN 48 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 3caeE1 ASN 49 H -0.18 0.20 0.16 -0.55 8.53 8.17 3caeE1 ASN 49 HA 0.05 0.20 0.94 -0.75 4.76 5.20 3caeE1 ASN 49 HB2 -0.08 -0.02 0.00 -0.04 2.88 2.75 3caeE1 ASN 49 HB3 -0.02 0.04 -0.00 -0.04 2.79 2.76 3caeE1 ASN 49 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 3caeE1 ASN 49 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.64 3caeE1 TYR 50 H 0.15 0.22 0.16 -0.55 8.29 8.27 3caeE1 TYR 50 HA -0.08 0.20 1.03 -0.75 4.56 4.96 3caeE1 TYR 50 HB2 -0.04 -0.02 0.01 -0.04 3.06 2.97 3caeE1 TYR 50 HB3 -0.06 0.07 -0.06 -0.04 2.98 2.89 3caeE1 TYR 50 HD2 -0.04 -0.02 -0.15 -0.04 7.15 6.90 3caeE1 TYR 50 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.68 3caeE1 SER 51 H -0.11 0.21 0.13 -0.55 8.46 8.15 3caeE1 SER 51 HA -0.07 0.16 0.87 -0.75 4.49 4.70 3caeE1 SER 51 HB2 -0.84 -0.02 0.03 -0.04 3.95 3.08 3caeE1 SER 51 HB3 -0.40 0.06 -0.10 -0.04 3.93 3.45 3caeE1 SER 52 H -0.00 0.17 0.08 -0.55 8.46 8.16 3caeE1 SER 52 HA 0.02 0.12 0.63 -0.75 4.49 4.51 3caeE1 SER 52 HB2 0.04 0.06 0.07 -0.04 3.95 4.09 3caeE1 SER 52 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 3caeE1 HIS 53 H 0.08 0.28 0.17 -0.55 8.41 8.40 3caeE1 HIS 53 HA 0.03 0.16 0.79 -0.75 4.63 4.85 3caeE1 HIS 53 HB2 0.03 0.03 0.00 -0.04 3.26 3.28 3caeE1 HIS 53 HB3 0.03 -0.01 -0.01 -0.04 3.20 3.17 3caeE1 HIS 53 HD2 0.02 0.16 -0.26 -0.04 6.97 6.84 3caeE1 HIS 53 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 3caeE1 THR 54 H 0.08 0.21 0.13 -0.55 8.28 8.14 3caeE1 THR 54 HA 0.08 0.18 0.86 -0.75 4.39 4.75 3caeE1 THR 54 HB 0.02 0.11 0.01 -0.04 4.32 4.42 3caeE1 THR 54 HG23 0.05 0.00 -0.31 -0.04 1.22 0.92 3caeE1 TYR 55 H 0.11 0.20 0.13 -0.55 8.29 8.18 3caeE1 TYR 55 HA -0.05 0.15 0.83 -0.75 4.56 4.74 3caeE1 TYR 55 HB2 -0.06 -0.03 -0.07 -0.04 3.06 2.86 3caeE1 TYR 55 HB3 -0.11 0.06 -0.04 -0.04 2.98 2.86 3caeE1 TYR 55 HD2 -0.12 0.06 -0.06 -0.04 7.15 6.99 3caeE1 TYR 55 HE2 -0.07 0.00 -0.10 -0.04 6.85 6.64 3caeE1 THR 56 H -1.22 0.10 -0.02 -0.55 8.28 6.60 3caeE1 THR 56 HA -0.29 0.20 0.71 -0.75 4.39 4.26 3caeE1 THR 56 HB -0.24 -0.09 0.06 -0.04 4.32 4.01 3caeE1 THR 56 HG23 -0.13 0.06 -0.08 -0.04 1.22 1.02 3caeE1 PRO 57 HA -0.22 -0.04 0.30 -0.51 4.44 3.98 3caeE1 PRO 57 HB2 0.21 0.07 -0.16 -0.04 2.28 2.36 3caeE1 PRO 57 HB3 0.13 -0.00 -0.10 -0.04 2.02 2.00 3caeE1 PRO 57 HG2 -0.83 0.10 -0.03 -0.04 2.03 1.23 3caeE1 PRO 57 HG3 -0.18 0.01 -0.05 -0.04 2.03 1.78 3caeE1 PRO 57 HD2 -0.26 0.15 0.06 -0.04 3.68 3.59 3caeE1 PRO 57 HD3 -0.33 0.10 -0.08 -0.04 3.65 3.30 3caeE1 ASP 58 H -0.06 0.07 0.19 -0.55 8.40 8.06 3caeE1 ASP 58 HA -0.29 0.13 0.67 -0.75 4.63 4.38 3caeE1 ASP 58 HB2 -0.13 -0.01 0.51 -0.04 2.71 3.04 3caeE1 ASP 58 HB3 -0.86 -0.01 0.09 -0.04 2.70 1.87 3caeE1 PHE 59 H 0.10 0.71 0.32 -0.55 8.34 8.92 3caeE1 PHE 59 HA 0.04 0.24 0.98 -0.75 4.62 5.13 3caeE1 PHE 59 HB2 0.05 -0.08 0.05 -0.04 3.15 3.13 3caeE1 PHE 59 HB3 0.03 0.01 -0.01 -0.04 3.06 3.04 3caeE1 PHE 59 HD2 0.03 0.03 -0.04 -0.04 7.28 7.26 3caeE1 PHE 59 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 3caeE1 PHE 59 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 3caeE1 LEU 60 H 0.16 0.19 0.05 -0.55 8.37 8.22 3caeE1 LEU 60 HA -0.18 0.27 1.01 -0.75 4.35 4.69 3caeE1 LEU 60 HB2 0.01 0.00 -0.08 -0.04 1.64 1.54 3caeE1 LEU 60 HB3 0.04 -0.07 0.13 -0.04 1.64 1.70 3caeE1 LEU 60 HG -0.07 -0.03 -0.16 -0.04 1.64 1.34 3caeE1 LEU 60 HD13 -1.01 0.02 -0.10 -0.04 0.93 -0.20 3caeE1 LEU 60 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.91 3caeE1 LEU 61 H -0.06 0.46 0.05 -0.55 8.37 8.27 3caeE1 LEU 61 HA -0.00 0.06 0.42 -0.75 4.35 4.07 3caeE1 LEU 61 HB2 -0.03 0.05 -0.04 -0.04 1.64 1.58 3caeE1 LEU 61 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 3caeE1 LEU 61 HG 0.06 0.00 -0.12 -0.04 1.64 1.55 3caeE1 LEU 61 HD13 0.12 -0.00 -0.18 -0.04 0.93 0.82 3caeE1 LEU 61 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 3caeE1 PRO 62 HA -0.00 0.09 0.42 -0.51 4.44 4.43 3caeE1 PRO 62 HB2 -0.00 0.07 0.05 -0.04 2.28 2.36 3caeE1 PRO 62 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 3caeE1 PRO 62 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 3caeE1 PRO 62 HG3 -0.00 0.04 0.12 -0.04 2.03 2.15 3caeE1 PRO 62 HD2 -0.00 0.13 0.20 -0.04 3.68 3.97 3caeE1 PRO 62 HD3 -0.00 0.11 0.24 -0.04 3.65 3.95 3caeE1 ASN 63 H -0.02 0.11 -0.30 -0.55 8.53 7.78 3caeE1 ASN 63 HA -0.01 0.02 0.56 -0.75 4.76 4.58 3caeE1 ASN 63 HB2 -0.01 0.13 -0.22 -0.04 2.88 2.73 3caeE1 ASN 63 HB3 -0.00 0.06 -0.02 -0.04 2.79 2.79 3caeE1 ASN 63 HD21 0.04 0.11 0.01 -0.04 7.03 7.15 3caeE1 ASN 63 HD22 0.02 0.34 -0.07 -0.04 7.74 7.99 3caeE1 GLY 64 H -0.08 0.49 -0.60 -0.55 8.43 7.69 3caeE1 GLY 64 HA2 -0.18 -0.02 0.28 -0.51 4.01 3.58 3caeE1 GLY 64 HA3 -0.09 0.29 0.81 -0.51 4.01 4.51 3caeE1 ILE 65 H -0.09 0.14 -0.43 -0.55 8.25 7.32 3caeE1 ILE 65 HA -0.06 0.08 0.33 -0.75 4.18 3.77 3caeE1 ILE 65 HB -0.04 -0.11 -0.09 -0.04 1.89 1.61 3caeE1 ILE 65 HG12 -0.15 0.03 -0.05 -0.04 1.49 1.28 3caeE1 ILE 65 HG13 -0.08 0.09 -0.10 -0.04 1.21 1.08 3caeE1 ILE 65 HG23 -0.13 -0.03 -0.35 -0.04 0.93 0.37 3caeE1 ILE 65 HD13 -0.21 0.00 -0.09 -0.04 0.88 0.55 3caeE1 PHE 66 H 0.16 0.73 0.38 -0.55 8.34 9.06 3caeE1 PHE 66 HA 0.04 0.23 1.07 -0.75 4.62 5.20 3caeE1 PHE 66 HB2 -0.00 0.07 0.36 -0.04 3.15 3.54 3caeE1 PHE 66 HB3 0.01 -0.13 0.05 -0.04 3.06 2.95 3caeE1 PHE 66 HD2 -0.03 0.04 -0.02 -0.04 7.28 7.22 3caeE1 PHE 66 HE2 -0.09 -0.04 -0.05 -0.04 7.38 7.17 3caeE1 PHE 66 HZ -0.21 -0.05 -0.08 -0.04 7.32 6.93 3caeE1 VAL 67 H 0.22 0.49 0.19 -0.55 8.24 8.59 3caeE1 VAL 67 HA 0.18 0.23 0.93 -0.75 4.13 4.72 3caeE1 VAL 67 HB 0.34 -0.08 -0.01 -0.04 2.12 2.33 3caeE1 VAL 67 HG13 0.36 -0.01 -0.25 -0.04 0.97 1.03 3caeE1 VAL 67 HG23 0.20 0.02 -0.23 -0.04 0.95 0.90 3caeE1 GLU 68 H 0.12 0.84 0.33 -0.55 8.60 9.35 3caeE1 GLU 68 HA 0.03 -0.06 1.06 -0.75 4.29 4.57 3caeE1 GLU 68 HB2 0.13 -0.04 0.02 -0.04 2.09 2.16 3caeE1 GLU 68 HB3 0.15 0.13 0.15 -0.04 1.99 2.38 3caeE1 GLU 68 HG2 0.29 -0.03 -0.11 -0.04 2.34 2.45 3caeE1 GLU 68 HG3 0.02 0.16 -0.28 -0.04 2.34 2.20 3caeE1 THR 69 H 0.01 0.13 0.18 -0.55 8.28 8.05 3caeE1 THR 69 HA -0.05 0.29 0.83 -0.75 4.39 4.71 3caeE1 THR 69 HB 0.05 -0.02 -0.03 -0.04 4.32 4.28 3caeE1 THR 69 HG23 0.20 0.00 -0.08 -0.04 1.22 1.30 3caeE1 LYS 70 H -0.14 0.67 0.42 -0.55 8.42 8.81 3caeE1 LYS 70 HA -0.02 0.10 0.80 -0.75 4.32 4.45 3caeE1 LYS 70 HB2 -0.40 0.08 -0.44 -0.04 1.87 1.06 3caeE1 LYS 70 HB3 -0.55 -0.05 -0.09 -0.04 1.79 1.06 3caeE1 LYS 70 HG2 -0.52 -0.03 -0.23 -0.04 1.46 0.63 3caeE1 LYS 70 HG3 0.09 -0.02 -0.60 -0.04 1.46 0.88 3caeE1 LYS 70 HD2 0.25 -0.01 -0.08 -0.04 1.69 1.81 3caeE1 LYS 70 HD3 0.07 0.04 0.04 -0.04 1.68 1.79 3caeE1 LYS 70 HE2 -0.01 0.06 -0.19 -0.04 2.99 2.80 3caeE1 LYS 70 HE3 0.19 -0.03 -0.14 -0.04 2.99 2.97 3caeE1 GLY 71 H 0.08 0.19 0.02 -0.55 8.43 8.17 3caeE1 GLY 71 HA2 0.14 -0.00 0.67 -0.51 4.01 4.31 3caeE1 GLY 71 HA3 0.11 0.03 0.41 -0.51 4.01 4.05 3caeE1 LEU 72 H 0.14 0.14 0.13 -0.55 8.37 8.23 3caeE1 LEU 72 HA 0.32 0.11 0.57 -0.75 4.35 4.60 3caeE1 LEU 72 HB2 0.13 0.01 0.10 -0.04 1.64 1.84 3caeE1 LEU 72 HB3 0.13 -0.01 0.18 -0.04 1.64 1.90 3caeE1 LEU 72 HG 0.15 -0.06 -0.25 -0.04 1.64 1.44 3caeE1 LEU 72 HD13 0.24 0.00 -0.03 -0.04 0.93 1.10 3caeE1 LEU 72 HD23 0.08 0.01 -0.01 -0.04 0.89 0.93 3caeE1 TRP 73 H 0.53 0.23 0.07 -0.55 7.97 8.25 3caeE1 TRP 73 HA -0.09 0.11 0.73 -0.75 4.62 4.61 3caeE1 TRP 73 HB2 -0.33 0.05 -0.06 -0.04 3.23 2.85 3caeE1 TRP 73 HB3 -1.56 -0.00 0.12 -0.04 3.23 1.74 3caeE1 TRP 73 HD1 -0.09 -0.03 -0.08 -0.04 7.22 6.98 3caeE1 TRP 73 HE1 -0.26 0.03 -0.25 -0.04 10.20 9.68 3caeE1 TRP 73 HE3 -0.87 -0.07 -0.04 -0.04 7.59 6.57 3caeE1 TRP 73 HZ2 -0.50 0.06 -0.13 -0.04 7.44 6.83 3caeE1 TRP 73 HZ3 0.03 0.07 -0.03 -0.04 7.13 7.16 3caeE1 TRP 73 HH2 0.26 0.06 -0.11 -0.04 7.19 7.37 3caeE1 GLU 74 H 0.07 0.22 0.08 -0.55 8.60 8.42 3caeE1 GLU 74 HA -0.07 0.14 0.41 -0.75 4.29 4.01 3caeE1 GLU 74 HB2 -0.06 -0.17 0.12 -0.04 2.09 1.95 3caeE1 GLU 74 HB3 -0.05 -0.01 0.14 -0.04 1.99 2.03 3caeE1 GLU 74 HG2 0.07 0.11 0.09 -0.04 2.34 2.56 3caeE1 GLU 74 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 3caeE1 SER 75 H -0.16 0.21 0.20 -0.55 8.46 8.17 3caeE1 SER 75 HA -0.54 0.15 0.39 -0.75 4.49 3.73 3caeE1 SER 75 HB2 -0.14 0.08 0.13 -0.04 3.95 3.98 3caeE1 SER 75 HB3 -0.12 -0.02 0.07 -0.04 3.93 3.82 3caeE1 ASP 76 H -0.14 0.02 -0.33 -0.55 8.40 7.40 3caeE1 ASP 76 HA -0.08 0.14 0.40 -0.75 4.63 4.33 3caeE1 ASP 76 HB2 -0.04 -0.04 0.07 -0.04 2.71 2.65 3caeE1 ASP 76 HB3 -0.04 0.09 0.04 -0.04 2.70 2.75 3caeE1 ASP 77 H -0.11 0.09 -0.10 -0.55 8.40 7.73 3caeE1 ASP 77 HA 0.03 0.04 0.34 -0.75 4.63 4.28 3caeE1 ASP 77 HB2 0.05 -0.08 0.12 -0.04 2.71 2.76 3caeE1 ASP 77 HB3 0.07 0.10 -0.08 -0.04 2.70 2.75 3caeE1 ARG 78 H -0.57 0.29 -0.63 -0.55 8.46 7.00 3caeE1 ARG 78 HA -0.77 0.02 0.27 -0.75 4.34 3.11 3caeE1 ARG 78 HB2 -0.59 0.23 0.12 -0.04 1.90 1.62 3caeE1 ARG 78 HB3 -0.86 -0.01 -0.03 -0.04 1.80 0.85 3caeE1 ARG 78 HG2 -3.32 -0.07 -0.14 -0.04 1.67 -1.90 3caeE1 ARG 78 HG3 -1.27 0.12 -0.28 -0.04 1.67 0.21 3caeE1 ARG 78 HD2 -4.01 -0.00 -0.06 -0.04 3.22 -0.90 3caeE1 ARG 78 HD3 -1.75 0.01 -0.09 -0.04 3.22 1.34 3caeE1 LYS 79 H -0.15 0.49 -0.23 -0.55 8.42 7.96 3caeE1 LYS 79 HA -0.04 0.03 0.45 -0.75 4.32 4.00 3caeE1 LYS 79 HB2 -0.05 0.15 0.23 -0.04 1.87 2.16 3caeE1 LYS 79 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.69 3caeE1 LYS 79 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 3caeE1 LYS 79 HG3 -0.08 0.25 0.15 -0.04 1.46 1.74 3caeE1 LYS 79 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.57 3caeE1 LYS 79 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 3caeE1 LYS 79 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 3caeE1 LYS 79 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.80 3caeE1 LYS 80 H -0.04 0.35 -0.07 -0.55 8.42 8.11 3caeE1 LYS 80 HA -0.05 -0.00 0.35 -0.75 4.32 3.87 3caeE1 LYS 80 HB2 -0.07 0.13 0.16 -0.04 1.87 2.04 3caeE1 LYS 80 HB3 -0.24 -0.01 -0.04 -0.04 1.79 1.46 3caeE1 LYS 80 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 3caeE1 LYS 80 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.42 3caeE1 LYS 80 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.59 3caeE1 LYS 80 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.54 3caeE1 LYS 80 HE2 -0.15 0.01 -0.07 -0.04 2.99 2.74 3caeE1 LYS 80 HE3 0.05 0.02 -0.09 -0.04 2.99 2.93 3caeE1 HIS 81 H 0.18 0.57 -0.19 -0.55 8.41 8.42 3caeE1 HIS 81 HA -0.09 -0.02 0.26 -0.75 4.63 4.02 3caeE1 HIS 81 HB2 0.24 0.11 0.05 -0.04 3.26 3.62 3caeE1 HIS 81 HB3 0.20 0.03 -0.09 -0.04 3.20 3.29 3caeE1 HIS 81 HD2 0.17 0.29 -0.04 -0.04 6.97 7.34 3caeE1 HIS 81 HE1 0.16 0.00 -0.15 -0.04 7.75 7.72 3caeE1 LEU 82 H 0.06 0.35 -0.41 -0.55 8.37 7.82 3caeE1 LEU 82 HA 0.02 0.04 0.42 -0.75 4.35 4.07 3caeE1 LEU 82 HB2 -0.04 0.18 0.24 -0.04 1.64 1.98 3caeE1 LEU 82 HB3 -0.06 -0.07 0.05 -0.04 1.64 1.52 3caeE1 LEU 82 HG -0.05 0.36 0.15 -0.04 1.64 2.05 3caeE1 LEU 82 HD13 -0.20 -0.06 -0.02 -0.04 0.93 0.61 3caeE1 LEU 82 HD23 -0.51 -0.02 -0.02 -0.04 0.89 0.31 3caeE1 LEU 83 H -0.02 0.54 -0.01 -0.55 8.37 8.32 3caeE1 LEU 83 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 3caeE1 LEU 83 HB2 -0.03 0.09 0.21 -0.04 1.64 1.86 3caeE1 LEU 83 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.55 3caeE1 LEU 83 HG -0.02 0.19 -0.06 -0.04 1.64 1.72 3caeE1 LEU 83 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 3caeE1 LEU 83 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 3caeE1 ILE 84 H -0.07 0.67 -0.01 -0.55 8.25 8.29 3caeE1 ILE 84 HA 0.03 -0.04 0.30 -0.75 4.18 3.71 3caeE1 ILE 84 HB -0.16 0.07 0.01 -0.04 1.89 1.76 3caeE1 ILE 84 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 3caeE1 ILE 84 HG13 -0.18 0.17 -0.02 -0.04 1.21 1.14 3caeE1 ILE 84 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 3caeE1 ILE 84 HD13 -0.41 -0.03 -0.13 -0.04 0.88 0.28 3caeE1 ARG 85 H 0.01 0.58 -0.26 -0.55 8.46 8.24 3caeE1 ARG 85 HA 0.04 0.03 0.31 -0.75 4.34 3.96 3caeE1 ARG 85 HB2 0.04 0.14 0.21 -0.04 1.90 2.25 3caeE1 ARG 85 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 3caeE1 ARG 85 HG2 0.09 -0.04 0.06 -0.04 1.67 1.73 3caeE1 ARG 85 HG3 0.10 0.18 0.08 -0.04 1.67 1.99 3caeE1 ARG 85 HD2 0.15 -0.12 -0.09 -0.04 3.22 3.12 3caeE1 ARG 85 HD3 0.09 -0.06 0.03 -0.04 3.22 3.24 3caeE1 GLU 86 H 0.01 0.41 -0.12 -0.55 8.60 8.34 3caeE1 GLU 86 HA -0.00 -0.00 0.41 -0.75 4.29 3.94 3caeE1 GLU 86 HB2 -0.01 0.13 0.26 -0.04 2.09 2.43 3caeE1 GLU 86 HB3 -0.01 -0.10 0.03 -0.04 1.99 1.87 3caeE1 GLU 86 HG2 0.01 -0.08 0.05 -0.04 2.34 2.28 3caeE1 GLU 86 HG3 0.01 0.03 0.10 -0.04 2.34 2.45 3caeE1 GLN 87 H -0.04 0.77 0.13 -0.55 8.47 8.79 3caeE1 GLN 87 HA -0.15 -0.03 0.39 -0.75 4.36 3.82 3caeE1 GLN 87 HB2 -0.09 0.02 -0.02 -0.04 2.15 2.02 3caeE1 GLN 87 HB3 -0.32 -0.05 0.03 -0.04 2.02 1.64 3caeE1 GLN 87 HG2 -0.09 -0.04 0.04 -0.04 2.40 2.27 3caeE1 GLN 87 HG3 -0.04 0.04 0.05 -0.04 2.39 2.39 3caeE1 GLN 87 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 3caeE1 GLN 87 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 3caeE1 HIS 88 H 0.00 0.60 -0.60 -0.55 8.41 7.87 3caeE1 HIS 88 HA -0.02 0.09 0.92 -0.75 4.63 4.86 3caeE1 HIS 88 HB2 -0.05 0.11 0.10 -0.04 3.26 3.39 3caeE1 HIS 88 HB3 -0.04 -0.14 0.15 -0.04 3.20 3.13 3caeE1 HIS 88 HD2 -0.04 -0.08 -0.11 -0.04 6.97 6.70 3caeE1 HIS 88 HE1 -0.02 -0.01 0.04 -0.04 7.75 7.71 3caeE1 PRO 89 HA 0.03 0.18 0.56 -0.51 4.44 4.70 3caeE1 PRO 89 HB2 0.01 -0.08 0.10 -0.04 2.28 2.27 3caeE1 PRO 89 HB3 0.01 0.07 0.19 -0.04 2.02 2.25 3caeE1 PRO 89 HG2 0.01 -0.08 -0.00 -0.04 2.03 1.92 3caeE1 PRO 89 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 3caeE1 PRO 89 HD2 -0.03 0.04 -0.00 -0.04 3.68 3.65 3caeE1 PRO 89 HD3 -0.03 0.75 0.07 -0.04 3.65 4.41 3caeE1 GLU 90 H 0.06 0.05 -0.51 -0.55 8.60 7.65 3caeE1 GLU 90 HA 0.02 0.08 0.51 -0.75 4.29 4.15 3caeE1 GLU 90 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 3caeE1 GLU 90 HB3 0.03 -0.04 0.06 -0.04 1.99 2.00 3caeE1 GLU 90 HG2 0.04 0.11 -0.37 -0.04 2.34 2.08 3caeE1 GLU 90 HG3 0.03 -0.08 -0.05 -0.04 2.34 2.20 3caeE1 LEU 91 H 0.05 0.53 -0.30 -0.55 8.37 8.10 3caeE1 LEU 91 HA 0.07 0.17 0.93 -0.75 4.35 4.77 3caeE1 LEU 91 HB2 -0.01 0.18 0.04 -0.04 1.64 1.81 3caeE1 LEU 91 HB3 -0.01 -0.05 -0.10 -0.04 1.64 1.44 3caeE1 LEU 91 HG -0.04 -0.08 -0.18 -0.04 1.64 1.30 3caeE1 LEU 91 HD13 -0.37 -0.00 -0.07 -0.04 0.93 0.44 3caeE1 LEU 91 HD23 0.09 0.03 -0.08 -0.04 0.89 0.89 3caeE1 ASP 92 H 0.17 0.22 0.07 -0.55 8.40 8.31 3caeE1 ASP 92 HA 0.02 0.22 0.87 -0.75 4.63 4.99 3caeE1 ASP 92 HB2 -0.01 0.10 -0.04 -0.04 2.71 2.73 3caeE1 ASP 92 HB3 0.00 -0.13 0.08 -0.04 2.70 2.61 3caeE1 ILE 93 H 0.04 0.32 0.10 -0.55 8.25 8.16 3caeE1 ILE 93 HA 0.16 0.26 1.13 -0.75 4.18 4.98 3caeE1 ILE 93 HB 0.07 0.01 0.07 -0.04 1.89 2.01 3caeE1 ILE 93 HG12 -0.07 0.04 -0.19 -0.04 1.49 1.23 3caeE1 ILE 93 HG13 0.02 -0.06 -0.66 -0.04 1.21 0.47 3caeE1 ILE 93 HG23 0.16 -0.02 -0.12 -0.04 0.93 0.91 3caeE1 ILE 93 HD13 -0.11 -0.00 -0.15 -0.04 0.88 0.58 3caeE1 ARG 94 H 0.04 0.74 0.36 -0.55 8.46 9.05 3caeE1 ARG 94 HA -0.01 0.26 1.05 -0.75 4.34 4.89 3caeE1 ARG 94 HB2 -0.32 -0.11 -0.06 -0.04 1.90 1.37 3caeE1 ARG 94 HB3 -0.43 0.10 0.04 -0.04 1.80 1.46 3caeE1 ARG 94 HG2 -0.37 0.05 -0.10 -0.04 1.67 1.21 3caeE1 ARG 94 HG3 -0.35 -0.06 -0.27 -0.04 1.67 0.95 3caeE1 ARG 94 HD2 -2.22 -0.06 -0.14 -0.04 3.22 0.76 3caeE1 ARG 94 HD3 -1.56 -0.03 -0.10 -0.04 3.22 1.49 3caeE1 ILE 95 H 0.14 0.65 0.41 -0.55 8.25 8.90 3caeE1 ILE 95 HA -0.10 0.37 1.19 -0.75 4.18 4.88 3caeE1 ILE 95 HB -0.41 -0.05 -0.00 -0.04 1.89 1.39 3caeE1 ILE 95 HG12 -0.15 0.05 -0.20 -0.04 1.49 1.15 3caeE1 ILE 95 HG13 -0.03 0.01 -0.44 -0.04 1.21 0.71 3caeE1 ILE 95 HG23 -1.52 -0.01 -0.23 -0.04 0.93 -0.87 3caeE1 ILE 95 HD13 -0.85 -0.01 -0.15 -0.04 0.88 -0.18 3caeE1 VAL 96 H -0.23 0.72 0.32 -0.55 8.24 8.49 3caeE1 VAL 96 HA 0.05 0.33 0.90 -0.75 4.13 4.66 3caeE1 VAL 96 HB 0.04 -0.06 -0.07 -0.04 2.12 1.99 3caeE1 VAL 96 HG13 0.01 -0.01 -0.58 -0.04 0.97 0.35 3caeE1 VAL 96 HG23 0.11 -0.02 -0.41 -0.04 0.95 0.59 3caeE1 PHE 97 H 0.36 0.46 0.28 -0.55 8.34 8.89 3caeE1 PHE 97 HA -0.01 0.29 1.12 -0.75 4.62 5.28 3caeE1 PHE 97 HB2 0.04 -0.27 -0.33 -0.04 3.15 2.55 3caeE1 PHE 97 HB3 0.07 0.19 0.20 -0.04 3.06 3.48 3caeE1 PHE 97 HD2 -0.03 0.09 -0.05 -0.04 7.28 7.25 3caeE1 PHE 97 HE2 -0.89 0.01 -0.11 -0.04 7.38 6.35 3caeE1 PHE 97 HZ -0.70 0.08 -0.15 -0.04 7.32 6.51 3caeE1 SER 98 H 0.21 0.49 0.32 -0.55 8.46 8.93 3caeE1 SER 98 HA 0.08 0.10 0.57 -0.75 4.49 4.49 3caeE1 SER 98 HB2 0.09 0.01 0.10 -0.04 3.95 4.12 3caeE1 SER 98 HB3 0.06 0.02 0.15 -0.04 3.93 4.12 3caeE1 SER 99 H 0.20 0.11 -0.28 -0.55 8.46 7.94 3caeE1 SER 99 HA 0.02 0.09 0.44 -0.75 4.49 4.29 3caeE1 SER 99 HB2 -0.01 0.30 0.04 -0.04 3.95 4.23 3caeE1 SER 99 HB3 -0.05 0.02 0.03 -0.04 3.93 3.89 3caeE1 SER 100 H 0.00 0.25 0.06 -0.55 8.46 8.22 3caeE1 SER 100 HA -0.67 0.17 0.54 -0.75 4.49 3.77 3caeE1 SER 100 HB2 -0.35 0.06 0.05 -0.04 3.95 3.67 3caeE1 SER 100 HB3 0.16 0.00 -0.04 -0.04 3.93 4.01 3caeE1 ARG 101 H -0.15 -0.09 -0.55 -0.55 8.46 7.11 3caeE1 ARG 101 HA -0.14 0.16 0.70 -0.75 4.34 4.31 3caeE1 ARG 101 HB2 -0.08 -0.07 0.05 -0.04 1.90 1.75 3caeE1 ARG 101 HB3 -0.10 0.06 -0.12 -0.04 1.80 1.60 3caeE1 ARG 101 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 3caeE1 ARG 101 HG3 -0.04 0.03 -0.02 -0.04 1.67 1.60 3caeE1 ARG 101 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.17 3caeE1 ARG 101 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.12 3caeE1 THR 102 H -0.30 0.02 -0.13 -0.55 8.28 7.33 3caeE1 THR 102 HA -0.29 0.02 0.32 -0.75 4.39 3.69 3caeE1 THR 102 HB -1.23 0.03 0.05 -0.04 4.32 3.14 3caeE1 THR 102 HG23 -0.39 0.06 -0.04 -0.04 1.22 0.81 3caeE1 LYS 103 H -0.26 0.08 0.16 -0.55 8.42 7.85 3caeE1 LYS 103 HA -0.18 0.17 0.81 -0.75 4.32 4.38 3caeE1 LYS 103 HB2 -0.17 -0.08 0.13 -0.04 1.87 1.71 3caeE1 LYS 103 HB3 -0.26 -0.01 0.14 -0.04 1.79 1.62 3caeE1 LYS 103 HG2 -0.15 -0.09 -0.02 -0.04 1.46 1.16 3caeE1 LYS 103 HG3 -0.14 0.04 0.04 -0.04 1.46 1.36 3caeE1 LYS 103 HD2 -0.15 0.12 -0.25 -0.04 1.69 1.37 3caeE1 LYS 103 HD3 -0.13 -0.05 -0.68 -0.04 1.68 0.78 3caeE1 LYS 103 HE2 -0.08 0.04 -0.08 -0.04 2.99 2.82 3caeE1 LYS 103 HE3 -0.07 -0.05 -0.29 -0.04 2.99 2.53 3caeE1 LEU 104 H -0.04 0.68 0.32 -0.55 8.37 8.78 3caeE1 LEU 104 HA 0.32 0.04 0.32 -0.75 4.35 4.27 3caeE1 LEU 104 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.61 3caeE1 LEU 104 HB3 0.18 -0.02 0.03 -0.04 1.64 1.78 3caeE1 LEU 104 HG 0.08 0.22 -0.13 -0.04 1.64 1.78 3caeE1 LEU 104 HD13 0.22 -0.01 -0.06 -0.04 0.93 1.04 3caeE1 LEU 104 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 3caeE1 TYR 105 H -0.44 0.15 -0.27 -0.55 8.29 7.18 3caeE1 TYR 105 HA 0.03 0.11 0.51 -0.75 4.56 4.46 3caeE1 TYR 105 HB2 0.01 -0.05 0.12 -0.04 3.06 3.10 3caeE1 TYR 105 HB3 0.00 0.09 -0.10 -0.04 2.98 2.94 3caeE1 TYR 105 HD2 0.01 0.17 -0.26 -0.04 7.15 7.03 3caeE1 TYR 105 HE2 0.02 0.05 -0.11 -0.04 6.85 6.77 3caeE1 LYS 106 H 0.18 0.13 0.13 -0.55 8.42 8.30 3caeE1 LYS 106 HA 0.02 0.02 0.45 -0.75 4.32 4.05 3caeE1 LYS 106 HB2 0.11 -0.01 0.17 -0.04 1.87 2.10 3caeE1 LYS 106 HB3 0.07 0.06 -0.02 -0.04 1.79 1.86 3caeE1 LYS 106 HG2 0.03 -0.02 0.08 -0.04 1.46 1.51 3caeE1 LYS 106 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 3caeE1 LYS 106 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 3caeE1 LYS 106 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 3caeE1 LYS 106 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3caeE1 LYS 106 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 3caeE1 GLY 107 H -0.02 0.11 0.19 -0.55 8.43 8.17 3caeE1 GLY 107 HA2 -0.02 0.01 0.32 -0.51 4.01 3.82 3caeE1 GLY 107 HA3 0.04 0.06 0.36 -0.51 4.01 3.96 3caeE1 SER 108 H -0.30 0.43 -0.52 -0.55 8.46 7.53 3caeE1 SER 108 HA -0.45 0.16 0.47 -0.75 4.49 3.92 3caeE1 SER 108 HB2 -2.84 0.00 -0.00 -0.04 3.95 1.07 3caeE1 SER 108 HB3 -0.64 0.03 0.18 -0.04 3.93 3.46 3caeE1 PRO 109 HA -0.06 0.12 0.54 -0.51 4.44 4.52 3caeE1 PRO 109 HB2 -0.01 0.00 0.17 -0.04 2.28 2.41 3caeE1 PRO 109 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 3caeE1 PRO 109 HG2 0.02 -0.00 -0.03 -0.04 2.03 1.98 3caeE1 PRO 109 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 3caeE1 PRO 109 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 3caeE1 PRO 109 HD3 0.00 0.35 0.27 -0.04 3.65 4.22 3caeE1 THR 110 H -0.16 0.04 -0.72 -0.55 8.28 6.88 3caeE1 THR 110 HA -0.02 0.20 0.95 -0.75 4.39 4.77 3caeE1 THR 110 HB 0.04 -0.08 0.01 -0.04 4.32 4.25 3caeE1 THR 110 HG23 0.11 0.02 -0.12 -0.04 1.22 1.19 3caeE1 SER 111 H -0.01 0.15 0.16 -0.55 8.46 8.21 3caeE1 SER 111 HA -0.09 0.24 0.83 -0.75 4.49 4.72 3caeE1 SER 111 HB2 -0.15 0.13 0.02 -0.04 3.95 3.91 3caeE1 SER 111 HB3 -0.09 0.07 0.04 -0.04 3.93 3.91 3caeE1 TYR 112 H -0.06 0.87 0.13 -0.55 8.29 8.67 3caeE1 TYR 112 HA 0.11 0.03 0.30 -0.75 4.56 4.24 3caeE1 TYR 112 HB2 -0.55 -0.05 0.03 -0.04 3.06 2.45 3caeE1 TYR 112 HB3 -0.58 -0.01 -0.05 -0.04 2.98 2.30 3caeE1 TYR 112 HD2 -0.17 -0.06 -0.06 -0.04 7.15 6.82 3caeE1 TYR 112 HE2 0.10 0.16 -0.05 -0.04 6.85 7.01 3caeE1 GLY 113 H -0.25 0.40 -0.25 -0.55 8.43 7.79 3caeE1 GLY 113 HA2 -0.96 0.02 0.38 -0.51 4.01 2.94 3caeE1 GLY 113 HA3 -0.53 0.09 0.30 -0.51 4.01 3.36 3caeE1 GLU 114 H -0.04 0.16 -0.11 -0.55 8.60 8.06 3caeE1 GLU 114 HA 0.03 0.04 0.40 -0.75 4.29 4.00 3caeE1 GLU 114 HB2 0.08 0.06 0.14 -0.04 2.09 2.32 3caeE1 GLU 114 HB3 0.04 0.03 0.07 -0.04 1.99 2.09 3caeE1 GLU 114 HG2 0.01 0.03 0.09 -0.04 2.34 2.43 3caeE1 GLU 114 HG3 -0.01 -0.07 0.19 -0.04 2.34 2.41 3caeE1 PHE 115 H 0.27 0.43 -0.24 -0.55 8.34 8.25 3caeE1 PHE 115 HA 0.15 -0.01 0.31 -0.75 4.62 4.32 3caeE1 PHE 115 HB2 0.15 -0.08 0.01 -0.04 3.15 3.19 3caeE1 PHE 115 HB3 0.33 0.26 0.16 -0.04 3.06 3.78 3caeE1 PHE 115 HD2 0.20 -0.00 -0.13 -0.04 7.28 7.31 3caeE1 PHE 115 HE2 -0.21 0.04 -0.06 -0.04 7.38 7.11 3caeE1 PHE 115 HZ -0.34 0.01 -0.14 -0.04 7.32 6.81 3caeE1 CYS 116 H 0.35 0.48 -0.08 -0.55 8.50 8.70 3caeE1 CYS 116 HA 0.42 -0.00 0.39 -0.75 4.58 4.63 3caeE1 CYS 116 HB2 0.20 0.06 0.12 -0.04 2.97 3.30 3caeE1 CYS 116 HB3 0.46 0.24 0.09 -0.04 2.97 3.73 3caeE1 GLU 117 H 0.15 0.47 -0.21 -0.55 8.60 8.46 3caeE1 GLU 117 HA 0.19 0.05 0.61 -0.75 4.29 4.39 3caeE1 GLU 117 HB2 0.11 0.09 0.21 -0.04 2.09 2.45 3caeE1 GLU 117 HB3 0.10 -0.04 0.03 -0.04 1.99 2.04 3caeE1 GLU 117 HG2 0.21 -0.03 0.03 -0.04 2.34 2.51 3caeE1 GLU 117 HG3 0.45 0.01 -0.02 -0.04 2.34 2.74 3caeE1 LYS 118 H -0.00 0.56 -0.02 -0.55 8.42 8.40 3caeE1 LYS 118 HA -0.13 0.01 0.43 -0.75 4.32 3.87 3caeE1 LYS 118 HB2 -0.16 -0.07 0.08 -0.04 1.87 1.69 3caeE1 LYS 118 HB3 -0.41 0.17 0.15 -0.04 1.79 1.65 3caeE1 LYS 118 HG2 -0.73 0.04 -0.10 -0.04 1.46 0.63 3caeE1 LYS 118 HG3 -0.25 -0.05 0.06 -0.04 1.46 1.18 3caeE1 LYS 118 HD2 -0.16 -0.06 -0.02 -0.04 1.69 1.41 3caeE1 LYS 118 HD3 -0.43 0.02 -0.04 -0.04 1.68 1.19 3caeE1 LYS 118 HE2 -0.30 0.03 -0.04 -0.04 2.99 2.64 3caeE1 LYS 118 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 3caeE1 HIS 119 H 0.02 0.21 -0.43 -0.55 8.41 7.66 3caeE1 HIS 119 HA -0.03 0.20 0.92 -0.75 4.63 4.97 3caeE1 HIS 119 HB2 -0.02 -0.01 0.00 -0.04 3.26 3.20 3caeE1 HIS 119 HB3 -0.02 -0.00 0.12 -0.04 3.20 3.26 3caeE1 HIS 119 HD2 -0.11 0.01 -0.03 -0.04 6.97 6.80 3caeE1 HIS 119 HE1 -0.95 -0.10 -0.04 -0.04 7.75 6.61 3caeE1 GLY 120 H 0.09 0.24 -0.24 -0.55 8.43 7.97 3caeE1 GLY 120 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 3caeE1 GLY 120 HA3 0.08 0.03 0.42 -0.51 4.01 4.03 3caeE1 ILE 121 H 0.23 0.73 0.09 -0.55 8.25 8.75 3caeE1 ILE 121 HA 0.16 0.18 0.81 -0.75 4.18 4.57 3caeE1 ILE 121 HB 0.36 -0.15 0.14 -0.04 1.89 2.20 3caeE1 ILE 121 HG12 0.22 0.10 -0.07 -0.04 1.49 1.70 3caeE1 ILE 121 HG13 0.24 0.05 -0.21 -0.04 1.21 1.26 3caeE1 ILE 121 HG23 0.25 -0.00 -0.22 -0.04 0.93 0.92 3caeE1 ILE 121 HD13 0.41 -0.03 -0.12 -0.04 0.88 1.09 3caeE1 LYS 122 H 0.06 0.23 0.18 -0.55 8.42 8.34 3caeE1 LYS 122 HA 0.11 0.05 0.60 -0.75 4.32 4.32 3caeE1 LYS 122 HB2 -0.24 0.00 0.15 -0.04 1.87 1.74 3caeE1 LYS 122 HB3 -0.16 -0.01 0.02 -0.04 1.79 1.59 3caeE1 LYS 122 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.37 3caeE1 LYS 122 HG3 0.00 0.07 -0.06 -0.04 1.46 1.43 3caeE1 LYS 122 HD2 -0.18 0.02 0.01 -0.04 1.69 1.49 3caeE1 LYS 122 HD3 -0.20 -0.05 -0.02 -0.04 1.68 1.38 3caeE1 LYS 122 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3caeE1 LYS 122 HE3 -0.02 0.11 0.00 -0.04 2.99 3.04 3caeE1 PHE 123 H -0.19 0.17 0.26 -0.55 8.34 8.03 3caeE1 PHE 123 HA 0.37 0.37 1.10 -0.75 4.62 5.71 3caeE1 PHE 123 HB2 0.70 -0.11 0.08 -0.04 3.15 3.78 3caeE1 PHE 123 HB3 0.39 0.04 -0.11 -0.04 3.06 3.33 3caeE1 PHE 123 HD2 0.22 0.12 -0.10 -0.04 7.28 7.48 3caeE1 PHE 123 HE2 0.11 -0.00 -0.04 -0.04 7.38 7.41 3caeE1 PHE 123 HZ 0.09 -0.01 -0.03 -0.04 7.32 7.33 3caeE1 ALA 124 H 0.46 0.42 0.44 -0.55 8.40 9.17 3caeE1 ALA 124 HA 0.04 0.05 0.61 -0.75 4.34 4.28 3caeE1 ALA 124 HB3 -0.50 0.05 -0.04 -0.04 1.41 0.88 3caeE1 ASP 125 H 0.01 0.20 0.20 -0.55 8.40 8.27 3caeE1 ASP 125 HA 0.16 0.18 0.97 -0.75 4.63 5.18 3caeE1 ASP 125 HB2 0.03 0.05 0.08 -0.04 2.71 2.84 3caeE1 ASP 125 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 3caeE1 LYS 126 H 0.07 0.57 0.19 -0.55 8.42 8.69 3caeE1 LYS 126 HA 0.02 0.01 0.41 -0.75 4.32 4.01 3caeE1 LYS 126 HB2 -0.02 0.13 0.17 -0.04 1.87 2.10 3caeE1 LYS 126 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 3caeE1 LYS 126 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 3caeE1 LYS 126 HG3 0.02 -0.15 -0.37 -0.04 1.46 0.92 3caeE1 LYS 126 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.60 3caeE1 LYS 126 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 3caeE1 LYS 126 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.88 3caeE1 LYS 126 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3caeE1 LEU 127 H -0.06 0.54 0.31 -0.55 8.37 8.61 3caeE1 LEU 127 HA -0.05 0.19 0.85 -0.75 4.35 4.58 3caeE1 LEU 127 HB2 -0.08 -0.01 -0.05 -0.04 1.64 1.46 3caeE1 LEU 127 HB3 -0.09 0.01 0.01 -0.04 1.64 1.52 3caeE1 LEU 127 HG -0.05 0.01 -0.07 -0.04 1.64 1.49 3caeE1 LEU 127 HD13 -0.04 0.07 -0.04 -0.04 0.93 0.88 3caeE1 LEU 127 HD23 -0.03 -0.06 -0.26 -0.04 0.89 0.51 3caeE1 ILE 128 H -0.11 0.13 0.02 -0.55 8.25 7.74 3caeE1 ILE 128 HA -0.32 0.10 0.34 -0.75 4.18 3.55 3caeE1 ILE 128 HB -0.08 -0.02 0.07 -0.04 1.89 1.82 3caeE1 ILE 128 HG12 0.10 0.02 -0.15 -0.04 1.49 1.42 3caeE1 ILE 128 HG13 -0.07 -0.05 -0.03 -0.04 1.21 1.02 3caeE1 ILE 128 HG23 0.16 0.05 -0.20 -0.04 0.93 0.89 3caeE1 ILE 128 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 3caeE1 PRO 129 HA -0.31 0.04 0.39 -0.51 4.44 4.06 3caeE1 PRO 129 HB2 -1.15 -0.12 0.04 -0.04 2.28 1.00 3caeE1 PRO 129 HB3 -0.49 0.02 0.13 -0.04 2.02 1.64 3caeE1 PRO 129 HG2 -1.52 0.11 0.08 -0.04 2.03 0.66 3caeE1 PRO 129 HG3 -0.62 0.07 0.15 -0.04 2.03 1.59 3caeE1 PRO 129 HD2 -1.96 0.08 0.11 -0.04 3.68 1.86 3caeE1 PRO 129 HD3 -0.79 0.31 0.28 -0.04 3.65 3.41 3caeE1 ALA 130 H -0.14 0.16 0.19 -0.55 8.40 8.06 3caeE1 ALA 130 HA -0.04 0.15 0.46 -0.75 4.34 4.16 3caeE1 ALA 130 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 3caeE1 GLU 131 H -0.06 0.05 -0.13 -0.55 8.60 7.91 3caeE1 GLU 131 HA 0.05 0.11 0.32 -0.75 4.29 4.02 3caeE1 GLU 131 HB2 0.07 -0.05 0.02 -0.04 2.09 2.09 3caeE1 GLU 131 HB3 0.14 0.10 -0.05 -0.04 1.99 2.14 3caeE1 GLU 131 HG2 -0.02 -0.10 0.05 -0.04 2.34 2.23 3caeE1 GLU 131 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 3caeE1 TRP 132 H 0.15 0.07 -0.47 -0.55 7.97 7.17 3caeE1 TRP 132 HA -0.02 0.09 0.33 -0.75 4.62 4.27 3caeE1 TRP 132 HB2 -0.02 0.19 -0.03 -0.04 3.23 3.32 3caeE1 TRP 132 HB3 -0.01 0.01 -0.14 -0.04 3.23 3.04 3caeE1 TRP 132 HD1 -0.03 -0.08 -0.18 -0.04 7.22 6.89 3caeE1 TRP 132 HE1 -0.06 0.02 -0.05 -0.04 10.20 10.07 3caeE1 TRP 132 HE3 -0.00 -0.01 -0.17 -0.04 7.59 7.37 3caeE1 TRP 132 HZ2 -0.11 0.12 -0.17 -0.04 7.44 7.24 3caeE1 TRP 132 HZ3 0.00 -0.05 -0.32 -0.04 7.13 6.73 3caeE1 TRP 132 HH2 0.00 0.04 -0.41 -0.04 7.19 6.78 3caeE1 ILE 133 H 0.14 0.27 -0.22 -0.55 8.25 7.89 3caeE1 ILE 133 HA 0.08 -0.02 0.32 -0.75 4.18 3.81 3caeE1 ILE 133 HB 0.02 0.09 0.12 -0.04 1.89 2.08 3caeE1 ILE 133 HG12 0.03 -0.08 -0.04 -0.04 1.49 1.36 3caeE1 ILE 133 HG13 0.02 0.35 0.07 -0.04 1.21 1.62 3caeE1 ILE 133 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 3caeE1 ILE 133 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 3caeE1 LYS 134 H 0.07 0.43 -0.36 -0.55 8.42 8.00 3caeE1 LYS 134 HA 0.03 0.10 0.63 -0.75 4.32 4.32 3caeE1 LYS 134 HB2 0.04 0.02 -0.01 -0.04 1.87 1.88 3caeE1 LYS 134 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 3caeE1 LYS 134 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.33 3caeE1 LYS 134 HG3 0.02 0.15 -0.04 -0.04 1.46 1.55 3caeE1 LYS 134 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.60 3caeE1 LYS 134 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 3caeE1 LYS 134 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 3caeE1 LYS 134 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3caeE1 GLU 135 H 0.08 0.28 -0.42 -0.55 8.60 7.99 3caeE1 GLU 135 HA 0.03 -0.02 0.43 -0.75 4.29 3.98 3caeE1 GLU 135 HB2 0.04 0.19 0.17 -0.04 2.09 2.45 3caeE1 GLU 135 HB3 -0.00 0.06 -0.05 -0.04 1.99 1.95 3caeE1 GLU 135 HG2 0.03 -0.04 0.03 -0.04 2.34 2.33 3caeE1 GLU 135 HG3 0.11 0.19 -0.00 -0.04 2.34 2.59 3caeE1 PRO 136 HA 0.01 -0.06 0.45 -0.51 4.44 4.32 3caeE1 PRO 136 HB2 0.00 0.10 0.04 -0.04 2.28 2.38 3caeE1 PRO 136 HB3 0.01 -0.04 0.16 -0.04 2.02 2.10 3caeE1 PRO 136 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 3caeE1 PRO 136 HG3 0.00 -0.02 0.10 -0.04 2.03 2.07 3caeE1 PRO 136 HD2 0.01 0.02 0.23 -0.04 3.68 3.91 3caeE1 PRO 136 HD3 0.01 0.11 0.23 -0.04 3.65 3.96 3caeE1 LYS 137 H 0.00 -0.02 0.18 -0.55 8.42 8.02 3caeE1 LYS 137 HA -0.01 0.15 0.50 -0.75 4.32 4.21 3caeE1 LYS 137 HB2 0.00 -0.02 0.13 -0.04 1.87 1.93 3caeE1 LYS 137 HB3 0.00 -0.08 0.05 -0.04 1.79 1.72 3caeE1 LYS 137 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.24 3caeE1 LYS 137 HG3 0.00 0.14 0.12 -0.04 1.46 1.68 3caeE1 LYS 137 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3caeE1 LYS 137 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 3caeE1 LYS 137 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.86 3caeE1 LYS 137 HE3 0.02 0.30 0.07 -0.04 2.99 3.34 3caeE1 LYS 138 H -0.01 0.31 0.06 -0.55 8.42 8.23 3caeE1 LYS 138 HA -0.00 -0.06 0.52 -0.75 4.32 4.03 3caeE1 LYS 138 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 3caeE1 LYS 138 HB3 -0.01 0.12 -0.02 -0.04 1.79 1.84 3caeE1 LYS 138 HG2 -0.03 0.22 0.08 -0.04 1.46 1.69 3caeE1 LYS 138 HG3 -0.03 0.01 0.07 -0.04 1.46 1.47 3caeE1 LYS 138 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 3caeE1 LYS 138 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 3caeE1 LYS 138 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.83 3caeE1 LYS 138 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.82 3caeE1 GLU 139 H 0.01 0.05 0.10 -0.55 8.60 8.21 3caeE1 GLU 139 HA 0.03 -0.02 0.33 -0.75 4.29 3.88 3caeE1 GLU 139 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 3caeE1 GLU 139 HB3 0.02 0.02 -0.10 -0.04 1.99 1.88 3caeE1 GLU 139 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 3caeE1 GLU 139 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 3caeE1 VAL 140 H 0.03 0.12 0.16 -0.55 8.24 7.99 3caeE1 VAL 140 HA -0.10 0.31 0.87 -0.75 4.13 4.45 3caeE1 VAL 140 HB -0.43 -0.10 0.16 -0.04 2.12 1.71 3caeE1 VAL 140 HG13 -0.53 -0.02 -0.16 -0.04 0.97 0.22 3caeE1 VAL 140 HG23 -0.16 0.07 -0.04 -0.04 0.95 0.77 3caeE1 PRO 141 HA 0.02 0.03 0.49 -0.51 4.44 4.47 3caeE1 PRO 141 HB2 -0.00 -0.11 0.20 -0.04 2.28 2.33 3caeE1 PRO 141 HB3 0.00 0.07 0.10 -0.04 2.02 2.14 3caeE1 PRO 141 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 3caeE1 PRO 141 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 3caeE1 PRO 141 HD2 -0.08 0.18 0.12 -0.04 3.68 3.86 3caeE1 PRO 141 HD3 -0.03 0.24 0.05 -0.04 3.65 3.87 3caeE1 PHE 142 H 0.10 0.49 0.27 -0.55 8.34 8.64 3caeE1 PHE 142 HA 0.04 0.09 0.20 -0.75 4.62 4.19 3caeE1 PHE 142 HB2 0.02 -0.03 0.06 -0.04 3.15 3.16 3caeE1 PHE 142 HB3 0.02 0.00 0.03 -0.04 3.06 3.08 3caeE1 PHE 142 HD2 0.03 -0.01 0.07 -0.04 7.28 7.34 3caeE1 PHE 142 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 3caeE1 PHE 142 HZ -0.04 0.04 -0.01 -0.04 7.32 7.27 3caeE1 ASP 143 H 0.10 -0.03 -0.60 -0.55 8.40 7.33 3caeE1 ASP 143 HA 0.08 0.12 0.50 -0.75 4.63 4.57 3caeE1 ASP 143 HB2 0.04 0.04 -0.04 -0.04 2.71 2.71 3caeE1 ASP 143 HB3 0.05 0.02 0.06 -0.04 2.70 2.78 3caeE1 ARG 144 H 0.02 0.25 -0.05 -0.55 8.46 8.14 3caeE1 ARG 144 HA 0.03 0.04 0.44 -0.75 4.34 4.10 3caeE1 ARG 144 HB2 -0.03 0.11 0.06 -0.04 1.90 2.00 3caeE1 ARG 144 HB3 0.05 -0.01 0.17 -0.04 1.80 1.97 3caeE1 ARG 144 HG2 0.02 -0.13 0.08 -0.04 1.67 1.60 3caeE1 ARG 144 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 3caeE1 ARG 144 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 3caeE1 ARG 144 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 3caeE1 LEU 145 H 0.03 0.16 -1.13 -0.55 8.37 6.88 3caeE1 LEU 145 HA -0.05 0.17 0.88 -0.75 4.35 4.60 3caeE1 LEU 145 HB2 0.06 0.07 -0.09 -0.04 1.64 1.63 3caeE1 LEU 145 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 3caeE1 LEU 145 HG -0.10 0.08 -0.37 -0.04 1.64 1.20 3caeE1 LEU 145 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.61 3caeE1 LEU 145 HD23 -0.24 0.07 -0.17 -0.04 0.89 0.51 3caeE1 LYS 146 H -0.00 0.21 0.15 -0.55 8.42 8.23 3caeE1 LYS 146 HA 0.03 0.16 0.86 -0.75 4.32 4.62 3caeE1 LYS 146 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 3caeE1 LYS 146 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 3caeE1 LYS 146 HG2 0.02 0.09 -0.10 -0.04 1.46 1.43 3caeE1 LYS 146 HG3 0.01 -0.02 -0.33 -0.04 1.46 1.08 3caeE1 LYS 146 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.58 3caeE1 LYS 146 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3caeE1 LYS 146 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 3caeE1 LYS 146 HE3 0.02 0.03 -0.09 -0.04 2.99 2.91 3caeE1 ARG 147 H 0.03 0.14 0.14 -0.55 8.46 8.22 3caeE1 ARG 147 HA 0.05 0.13 0.71 -0.75 4.34 4.48 3caeE1 ARG 147 HB2 0.04 0.05 0.04 -0.04 1.90 1.99 3caeE1 ARG 147 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 3caeE1 ARG 147 HG2 0.01 -0.09 -0.31 -0.04 1.67 1.24 3caeE1 ARG 147 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 3caeE1 ARG 147 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 3caeE1 ARG 147 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 3caeE1 LYS 148 H 0.02 0.15 0.06 -0.55 8.42 8.09 3caeE1 LYS 148 HA -0.00 0.12 0.15 -0.75 4.32 3.84 3caeE1 LYS 148 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 3caeE1 LYS 148 HB3 -0.01 0.06 0.07 -0.04 1.79 1.88 3caeE1 LYS 148 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 3caeE1 LYS 148 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 3caeE1 LYS 148 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3caeE1 LYS 148 HD3 -0.01 0.05 0.03 -0.04 1.68 1.70 3caeE1 LYS 148 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3caeE1 LYS 148 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94