============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 72.872 7.584 -2.567 -99.200 -91.000 PHE 17 1.000 81.947 16.080 -11.099 -99.200 -91.000 HIS 41 0.900 71.548 -14.062 -1.558 -99.200 -91.000 HIS 45 0.900 70.245 -20.327 -3.351 -99.200 -91.000 HIS 49 0.900 73.425 -17.298 -3.562 -99.200 -91.000 HIS 50 0.900 78.848 -22.872 1.358 -99.200 -91.000 HIS 52 0.900 77.212 -18.299 8.466 -99.200 -91.000 TYR 68 0.840 85.258 3.963 5.180 -99.200 -91.000 TYR 77 0.840 78.069 11.679 10.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab3A13 PRO 1 HA -0.00 -0.05 0.13 -0.51 4.44 4.01 1ab3A13 PRO 1 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 1ab3A13 PRO 1 HB3 0.01 -0.03 0.07 -0.04 2.02 2.04 1ab3A13 PRO 1 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 1ab3A13 PRO 1 HG3 0.02 -0.01 0.02 -0.04 2.03 2.02 1ab3A13 PRO 1 HD2 0.01 -0.01 0.01 -0.04 3.68 3.64 1ab3A13 PRO 1 HD3 0.01 -0.00 0.02 -0.04 3.65 3.63 1ab3A13 ILE 2 H -0.00 0.04 0.07 -0.55 8.25 7.81 1ab3A13 ILE 2 HA -0.01 0.10 0.31 -0.75 4.18 3.83 1ab3A13 ILE 2 HB -0.00 0.00 -0.03 -0.04 1.89 1.82 1ab3A13 ILE 2 HG12 -0.03 0.02 0.06 -0.04 1.49 1.50 1ab3A13 ILE 2 HG13 -0.02 -0.00 0.10 -0.04 1.21 1.24 1ab3A13 ILE 2 HG23 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1ab3A13 ILE 2 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1ab3A13 THR 3 H -0.00 0.09 0.05 -0.55 8.28 7.87 1ab3A13 THR 3 HA 0.00 0.14 0.38 -0.75 4.39 4.17 1ab3A13 THR 3 HB 0.00 0.33 -0.44 -0.04 4.32 4.17 1ab3A13 THR 3 HG23 0.00 -0.11 -0.11 -0.04 1.22 0.96 1ab3A13 LYS 4 H 0.00 0.22 0.13 -0.55 8.42 8.22 1ab3A13 LYS 4 HA 0.00 0.12 0.40 -0.75 4.32 4.09 1ab3A13 LYS 4 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 1ab3A13 LYS 4 HB3 0.00 -0.11 0.23 -0.04 1.79 1.88 1ab3A13 LYS 4 HG2 0.01 0.01 -0.13 -0.04 1.46 1.30 1ab3A13 LYS 4 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 1ab3A13 LYS 4 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1ab3A13 LYS 4 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1ab3A13 LYS 4 HE2 0.00 0.01 0.03 -0.04 2.99 3.00 1ab3A13 LYS 4 HE3 0.00 -0.00 0.05 -0.04 2.99 3.00 1ab3A13 GLU 5 H 0.00 0.20 0.04 -0.55 8.60 8.30 1ab3A13 GLU 5 HA 0.01 0.11 0.75 -0.75 4.29 4.40 1ab3A13 GLU 5 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1ab3A13 GLU 5 HB3 0.01 0.05 0.16 -0.04 1.99 2.17 1ab3A13 GLU 5 HG2 0.01 0.00 0.09 -0.04 2.34 2.40 1ab3A13 GLU 5 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1ab3A13 GLU 6 H 0.00 0.19 -1.08 -0.55 8.60 7.17 1ab3A13 GLU 6 HA -0.00 0.21 0.56 -0.75 4.29 4.30 1ab3A13 GLU 6 HB2 -0.00 -0.16 -0.01 -0.04 2.09 1.88 1ab3A13 GLU 6 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 1ab3A13 GLU 6 HG2 0.00 -0.13 -0.16 -0.04 2.34 2.02 1ab3A13 GLU 6 HG3 0.00 0.17 -0.08 -0.04 2.34 2.39 1ab3A13 LYS 7 H -0.00 0.05 -0.44 -0.55 8.42 7.48 1ab3A13 LYS 7 HA -0.02 0.22 0.93 -0.75 4.32 4.70 1ab3A13 LYS 7 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.88 1ab3A13 LYS 7 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.71 1ab3A13 LYS 7 HG2 -0.00 0.10 0.09 -0.04 1.46 1.61 1ab3A13 LYS 7 HG3 0.00 -0.08 0.25 -0.04 1.46 1.59 1ab3A13 LYS 7 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1ab3A13 LYS 7 HD3 0.00 -0.11 -0.45 -0.04 1.68 1.07 1ab3A13 LYS 7 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1ab3A13 LYS 7 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1ab3A13 GLN 8 H 0.00 0.08 0.07 -0.55 8.47 8.08 1ab3A13 GLN 8 HA 0.02 0.06 0.39 -0.75 4.36 4.07 1ab3A13 GLN 8 HB2 0.02 0.06 0.09 -0.04 2.15 2.27 1ab3A13 GLN 8 HB3 0.01 0.04 0.18 -0.04 2.02 2.22 1ab3A13 GLN 8 HG2 0.01 -0.10 0.18 -0.04 2.40 2.46 1ab3A13 GLN 8 HG3 0.01 -0.14 0.01 -0.04 2.39 2.24 1ab3A13 GLN 8 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.83 1ab3A13 GLN 8 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1ab3A13 LYS 9 H 0.01 0.06 -0.66 -0.55 8.42 7.28 1ab3A13 LYS 9 HA 0.03 0.14 0.51 -0.75 4.32 4.25 1ab3A13 LYS 9 HB2 0.02 0.05 -0.03 -0.04 1.87 1.87 1ab3A13 LYS 9 HB3 0.01 0.02 -0.01 -0.04 1.79 1.78 1ab3A13 LYS 9 HG2 0.00 -0.15 -0.25 -0.04 1.46 1.02 1ab3A13 LYS 9 HG3 0.01 0.07 -0.29 -0.04 1.46 1.21 1ab3A13 LYS 9 HD2 0.01 0.00 -0.04 -0.04 1.69 1.61 1ab3A13 LYS 9 HD3 0.00 0.02 -0.05 -0.04 1.68 1.61 1ab3A13 LYS 9 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1ab3A13 LYS 9 HE3 0.01 0.00 -0.12 -0.04 2.99 2.84 1ab3A13 VAL 10 H -0.00 0.08 -0.23 -0.55 8.24 7.53 1ab3A13 VAL 10 HA -0.01 0.10 0.39 -0.75 4.13 3.85 1ab3A13 VAL 10 HB -0.06 0.05 0.25 -0.04 2.12 2.31 1ab3A13 VAL 10 HG13 -0.30 -0.00 -0.04 -0.04 0.97 0.58 1ab3A13 VAL 10 HG23 -0.07 0.02 0.08 -0.04 0.95 0.94 1ab3A13 ILE 11 H 0.01 0.44 -0.08 -0.55 8.25 8.07 1ab3A13 ILE 11 HA 0.13 -0.06 0.64 -0.75 4.18 4.14 1ab3A13 ILE 11 HB 0.07 -0.10 0.09 -0.04 1.89 1.91 1ab3A13 ILE 11 HG12 0.06 0.21 -0.39 -0.04 1.49 1.34 1ab3A13 ILE 11 HG13 0.05 -0.05 -0.06 -0.04 1.21 1.11 1ab3A13 ILE 11 HG23 0.00 0.06 0.02 -0.04 0.93 0.98 1ab3A13 ILE 11 HD13 0.03 0.06 0.09 -0.04 0.88 1.02 1ab3A13 GLN 12 H 0.05 0.25 -0.20 -0.55 8.47 8.03 1ab3A13 GLN 12 HA 0.04 -0.00 0.29 -0.75 4.36 3.93 1ab3A13 GLN 12 HB2 0.04 0.02 0.32 -0.04 2.15 2.49 1ab3A13 GLN 12 HB3 0.03 -0.03 -0.03 -0.04 2.02 1.95 1ab3A13 GLN 12 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 1ab3A13 GLN 12 HG3 0.03 -0.03 0.14 -0.04 2.39 2.49 1ab3A13 GLN 12 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1ab3A13 GLN 12 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.57 1ab3A13 GLU 13 H 0.13 0.14 -0.96 -0.55 8.60 7.36 1ab3A13 GLU 13 HA 0.03 0.06 0.64 -0.75 4.29 4.27 1ab3A13 GLU 13 HB2 0.22 0.13 0.11 -0.04 2.09 2.50 1ab3A13 GLU 13 HB3 0.13 -0.03 -0.02 -0.04 1.99 2.02 1ab3A13 GLU 13 HG2 0.03 -0.00 -0.07 -0.04 2.34 2.26 1ab3A13 GLU 13 HG3 0.07 -0.02 -0.02 -0.04 2.34 2.32 1ab3A13 PHE 14 H 0.37 0.14 0.06 -0.55 8.34 8.37 1ab3A13 PHE 14 HA -0.00 0.06 0.67 -0.75 4.62 4.59 1ab3A13 PHE 14 HB2 0.01 -0.02 0.31 -0.04 3.15 3.40 1ab3A13 PHE 14 HB3 0.01 -0.18 0.05 -0.04 3.06 2.90 1ab3A13 PHE 14 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.18 1ab3A13 PHE 14 HE2 0.00 -0.03 0.02 -0.04 7.38 7.34 1ab3A13 PHE 14 HZ -0.00 -0.01 0.12 -0.04 7.32 7.38 1ab3A13 ALA 15 H 0.19 -0.15 0.27 -0.55 8.40 8.16 1ab3A13 ALA 15 HA 0.09 0.04 0.42 -0.75 4.34 4.15 1ab3A13 ALA 15 HB3 0.09 -0.11 -0.29 -0.04 1.41 1.06 1ab3A13 ARG 16 H 0.02 0.06 0.18 -0.55 8.46 8.17 1ab3A13 ARG 16 HA -0.12 0.31 0.63 -0.75 4.34 4.40 1ab3A13 ARG 16 HB2 -0.33 -0.02 0.22 -0.04 1.90 1.73 1ab3A13 ARG 16 HB3 -0.12 0.11 0.09 -0.04 1.80 1.84 1ab3A13 ARG 16 HG2 -0.03 -0.12 -0.02 -0.04 1.67 1.46 1ab3A13 ARG 16 HG3 -0.14 -0.02 0.05 -0.04 1.67 1.53 1ab3A13 ARG 16 HD2 -0.02 0.20 0.15 -0.04 3.22 3.51 1ab3A13 ARG 16 HD3 0.03 -0.10 0.09 -0.04 3.22 3.21 1ab3A13 PHE 17 H 0.08 0.20 -0.74 -0.55 8.34 7.33 1ab3A13 PHE 17 HA 0.02 0.22 0.43 -0.75 4.62 4.53 1ab3A13 PHE 17 HB2 0.02 -0.11 -0.24 -0.04 3.15 2.78 1ab3A13 PHE 17 HB3 0.02 -0.16 0.04 -0.04 3.06 2.91 1ab3A13 PHE 17 HD2 0.01 -0.07 0.04 -0.04 7.28 7.22 1ab3A13 PHE 17 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 1ab3A13 PHE 17 HZ 0.01 -0.02 0.04 -0.04 7.32 7.30 1ab3A13 PRO 18 HA 0.09 0.15 0.43 -0.51 4.44 4.59 1ab3A13 PRO 18 HB2 0.04 0.05 0.08 -0.04 2.28 2.41 1ab3A13 PRO 18 HB3 0.07 0.07 0.11 -0.04 2.02 2.23 1ab3A13 PRO 18 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1ab3A13 PRO 18 HG3 0.08 0.09 0.07 -0.04 2.03 2.23 1ab3A13 PRO 18 HD2 0.19 0.10 0.19 -0.04 3.68 4.13 1ab3A13 PRO 18 HD3 0.43 0.23 0.17 -0.04 3.65 4.44 1ab3A13 GLY 19 H 0.15 -0.04 -0.62 -0.55 8.43 7.37 1ab3A13 GLY 19 HA2 0.04 0.23 0.80 -0.51 4.01 4.57 1ab3A13 GLY 19 HA3 0.03 0.10 0.24 -0.51 4.01 3.87 1ab3A13 ASP 20 H 0.16 0.19 -0.24 -0.55 8.40 7.96 1ab3A13 ASP 20 HA 0.10 0.19 0.67 -0.75 4.63 4.84 1ab3A13 ASP 20 HB2 0.21 0.01 0.02 -0.04 2.71 2.90 1ab3A13 ASP 20 HB3 0.11 -0.08 0.26 -0.04 2.70 2.95 1ab3A13 THR 21 H 0.07 0.12 -0.79 -0.55 8.28 7.13 1ab3A13 THR 21 HA 0.07 0.13 0.70 -0.75 4.39 4.53 1ab3A13 THR 21 HB 0.05 0.01 -0.01 -0.04 4.32 4.34 1ab3A13 THR 21 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 1ab3A13 GLY 22 H 0.05 0.14 -0.16 -0.55 8.43 7.91 1ab3A13 GLY 22 HA2 0.02 0.17 0.60 -0.51 4.01 4.29 1ab3A13 GLY 22 HA3 0.03 0.03 0.28 -0.51 4.01 3.84 1ab3A13 SER 23 H 0.06 -0.07 -0.61 -0.55 8.46 7.30 1ab3A13 SER 23 HA 0.06 0.11 0.27 -0.75 4.49 4.18 1ab3A13 SER 23 HB2 0.08 0.05 0.08 -0.04 3.95 4.12 1ab3A13 SER 23 HB3 0.08 -0.10 -0.03 -0.04 3.93 3.84 1ab3A13 THR 24 H 0.09 0.12 0.15 -0.55 8.28 8.09 1ab3A13 THR 24 HA 0.05 0.24 0.65 -0.75 4.39 4.57 1ab3A13 THR 24 HB 0.17 -0.03 0.11 -0.04 4.32 4.52 1ab3A13 THR 24 HG23 0.12 0.02 -0.09 -0.04 1.22 1.22 1ab3A13 GLU 25 H 0.10 0.03 0.01 -0.55 8.60 8.19 1ab3A13 GLU 25 HA 0.12 0.14 0.44 -0.75 4.29 4.23 1ab3A13 GLU 25 HB2 0.11 -0.06 0.13 -0.04 2.09 2.23 1ab3A13 GLU 25 HB3 0.15 0.11 -0.03 -0.04 1.99 2.18 1ab3A13 GLU 25 HG2 0.11 -0.07 0.04 -0.04 2.34 2.37 1ab3A13 GLU 25 HG3 0.07 0.05 0.04 -0.04 2.34 2.47 1ab3A13 VAL 26 H 0.13 0.06 -0.21 -0.55 8.24 7.67 1ab3A13 VAL 26 HA 0.18 0.08 0.32 -0.75 4.13 3.96 1ab3A13 VAL 26 HB 0.06 0.16 -0.13 -0.04 2.12 2.18 1ab3A13 VAL 26 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.97 1ab3A13 VAL 26 HG23 0.16 -0.02 0.07 -0.04 0.95 1.11 1ab3A13 GLN 27 H 0.04 0.13 -0.77 -0.55 8.47 7.32 1ab3A13 GLN 27 HA -0.03 0.01 0.43 -0.75 4.36 4.01 1ab3A13 GLN 27 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 1ab3A13 GLN 27 HB3 -0.03 -0.06 0.00 -0.04 2.02 1.89 1ab3A13 GLN 27 HG2 0.01 -0.05 -0.05 -0.04 2.40 2.26 1ab3A13 GLN 27 HG3 0.01 0.29 0.08 -0.04 2.39 2.73 1ab3A13 GLN 27 HE21 0.01 0.05 0.07 -0.04 6.97 7.06 1ab3A13 GLN 27 HE22 -0.00 -0.07 0.01 -0.04 7.69 7.59 1ab3A13 VAL 28 H 0.02 0.49 -0.10 -0.55 8.24 8.10 1ab3A13 VAL 28 HA -0.03 0.01 0.40 -0.75 4.13 3.75 1ab3A13 VAL 28 HB 0.09 0.13 0.20 -0.04 2.12 2.50 1ab3A13 VAL 28 HG13 0.04 0.08 0.06 -0.04 0.97 1.10 1ab3A13 VAL 28 HG23 -0.01 -0.03 0.13 -0.04 0.95 1.00 1ab3A13 ALA 29 H -0.04 0.31 -0.71 -0.55 8.40 7.41 1ab3A13 ALA 29 HA -0.11 0.10 0.50 -0.75 4.34 4.07 1ab3A13 ALA 29 HB3 -0.68 -0.00 0.13 -0.04 1.41 0.81 1ab3A13 LEU 30 H -0.12 0.42 0.05 -0.55 8.37 8.17 1ab3A13 LEU 30 HA -0.09 -0.06 0.48 -0.75 4.35 3.93 1ab3A13 LEU 30 HB2 -0.05 -0.10 0.15 -0.04 1.64 1.60 1ab3A13 LEU 30 HB3 -0.07 0.04 0.19 -0.04 1.64 1.76 1ab3A13 LEU 30 HG -0.05 0.31 -0.12 -0.04 1.64 1.74 1ab3A13 LEU 30 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1ab3A13 LEU 30 HD23 -0.03 -0.04 0.04 -0.04 0.89 0.82 1ab3A13 LEU 31 H -0.06 0.43 -0.78 -0.55 8.37 7.41 1ab3A13 LEU 31 HA -0.04 -0.07 0.38 -0.75 4.35 3.87 1ab3A13 LEU 31 HB2 -0.04 -0.07 0.09 -0.04 1.64 1.58 1ab3A13 LEU 31 HB3 -0.04 -0.02 0.15 -0.04 1.64 1.69 1ab3A13 LEU 31 HG -0.03 0.04 0.03 -0.04 1.64 1.64 1ab3A13 LEU 31 HD13 -0.02 -0.07 -0.29 -0.04 0.93 0.50 1ab3A13 LEU 31 HD23 -0.01 -0.13 -0.02 -0.04 0.89 0.68 1ab3A13 THR 32 H -0.05 0.50 -0.25 -0.55 8.28 7.93 1ab3A13 THR 32 HA -0.03 0.06 0.49 -0.75 4.39 4.16 1ab3A13 THR 32 HB -0.03 0.14 0.20 -0.04 4.32 4.60 1ab3A13 THR 32 HG23 -0.05 -0.00 -0.02 -0.04 1.22 1.11 1ab3A13 LEU 33 H -0.05 0.33 -0.11 -0.55 8.37 7.99 1ab3A13 LEU 33 HA -0.03 0.03 0.41 -0.75 4.35 3.99 1ab3A13 LEU 33 HB2 -0.05 0.14 0.24 -0.04 1.64 1.93 1ab3A13 LEU 33 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.56 1ab3A13 LEU 33 HG -0.06 0.06 0.07 -0.04 1.64 1.67 1ab3A13 LEU 33 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 1ab3A13 LEU 33 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.85 1ab3A13 ARG 34 H -0.04 0.48 -0.11 -0.55 8.46 8.23 1ab3A13 ARG 34 HA -0.04 -0.03 0.30 -0.75 4.34 3.81 1ab3A13 ARG 34 HB2 -0.03 0.15 0.10 -0.04 1.90 2.07 1ab3A13 ARG 34 HB3 -0.04 0.01 -0.09 -0.04 1.80 1.63 1ab3A13 ARG 34 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.58 1ab3A13 ARG 34 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1ab3A13 ARG 34 HD2 -0.02 0.08 0.00 -0.04 3.22 3.24 1ab3A13 ARG 34 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1ab3A13 ILE 35 H -0.04 0.25 -0.98 -0.55 8.25 6.94 1ab3A13 ILE 35 HA -0.06 -0.00 0.48 -0.75 4.18 3.85 1ab3A13 ILE 35 HB -0.03 0.19 0.28 -0.04 1.89 2.29 1ab3A13 ILE 35 HG12 -0.03 -0.03 0.02 -0.04 1.49 1.42 1ab3A13 ILE 35 HG13 -0.04 -0.09 0.03 -0.04 1.21 1.07 1ab3A13 ILE 35 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1ab3A13 ILE 35 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 1ab3A13 ASN 36 H -0.04 0.58 0.12 -0.55 8.53 8.65 1ab3A13 ASN 36 HA -0.03 0.03 0.46 -0.75 4.76 4.47 1ab3A13 ASN 36 HB2 -0.03 0.11 0.23 -0.04 2.88 3.16 1ab3A13 ASN 36 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 1ab3A13 ASN 36 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1ab3A13 ASN 36 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.65 1ab3A13 ARG 37 H -0.06 0.50 -0.23 -0.55 8.46 8.12 1ab3A13 ARG 37 HA -0.03 0.11 0.51 -0.75 4.34 4.18 1ab3A13 ARG 37 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 1ab3A13 ARG 37 HB3 -0.08 0.02 -0.00 -0.04 1.80 1.69 1ab3A13 ARG 37 HG2 0.21 -0.05 0.07 -0.04 1.67 1.87 1ab3A13 ARG 37 HG3 0.06 0.03 0.05 -0.04 1.67 1.78 1ab3A13 ARG 37 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 1ab3A13 ARG 37 HD3 0.08 -0.03 -0.00 -0.04 3.22 3.23 1ab3A13 LEU 38 H -0.11 0.39 -0.98 -0.55 8.37 7.13 1ab3A13 LEU 38 HA -0.38 0.02 0.74 -0.75 4.35 3.96 1ab3A13 LEU 38 HB2 -0.11 0.25 0.31 -0.04 1.64 2.05 1ab3A13 LEU 38 HB3 -0.07 -0.00 0.06 -0.04 1.64 1.59 1ab3A13 LEU 38 HG -0.06 -0.00 0.08 -0.04 1.64 1.61 1ab3A13 LEU 38 HD13 -0.04 -0.04 0.16 -0.04 0.93 0.97 1ab3A13 LEU 38 HD23 -0.15 0.03 0.04 -0.04 0.89 0.77 1ab3A13 SER 39 H -0.05 0.39 -0.13 -0.55 8.46 8.12 1ab3A13 SER 39 HA 0.00 0.09 0.61 -0.75 4.49 4.44 1ab3A13 SER 39 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1ab3A13 SER 39 HB3 -0.01 0.10 0.13 -0.04 3.93 4.10 1ab3A13 GLU 40 H 0.01 0.10 -0.93 -0.55 8.60 7.24 1ab3A13 GLU 40 HA 0.03 0.17 0.54 -0.75 4.29 4.28 1ab3A13 GLU 40 HB2 0.03 -0.00 -0.19 -0.04 2.09 1.88 1ab3A13 GLU 40 HB3 0.05 -0.02 0.09 -0.04 1.99 2.07 1ab3A13 GLU 40 HG2 0.01 0.15 0.15 -0.04 2.34 2.61 1ab3A13 GLU 40 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.21 1ab3A13 HIS 41 H 0.16 0.19 -0.10 -0.55 8.41 8.12 1ab3A13 HIS 41 HA 0.09 0.20 0.75 -0.75 4.63 4.92 1ab3A13 HIS 41 HB2 0.12 0.13 0.30 -0.04 3.26 3.78 1ab3A13 HIS 41 HB3 0.26 -0.06 0.16 -0.04 3.20 3.51 1ab3A13 HIS 41 HD2 0.10 -0.00 -0.15 -0.04 6.97 6.86 1ab3A13 HIS 41 HE1 0.08 -0.05 0.03 -0.04 7.75 7.76 1ab3A13 LEU 42 H 0.25 0.25 0.14 -0.55 8.37 8.46 1ab3A13 LEU 42 HA 0.19 0.03 0.40 -0.75 4.35 4.21 1ab3A13 LEU 42 HB2 0.13 0.04 0.07 -0.04 1.64 1.84 1ab3A13 LEU 42 HB3 0.11 0.08 0.05 -0.04 1.64 1.84 1ab3A13 LEU 42 HG 0.19 -0.09 -0.08 -0.04 1.64 1.62 1ab3A13 LEU 42 HD13 0.19 -0.02 0.04 -0.04 0.93 1.10 1ab3A13 LEU 42 HD23 0.13 0.03 -0.08 -0.04 0.89 0.93 1ab3A13 LYS 43 H 0.09 -0.05 -0.90 -0.55 8.42 7.01 1ab3A13 LYS 43 HA 0.04 0.16 0.45 -0.75 4.32 4.21 1ab3A13 LYS 43 HB2 0.04 -0.14 -0.23 -0.04 1.87 1.50 1ab3A13 LYS 43 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 1ab3A13 LYS 43 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1ab3A13 LYS 43 HG3 0.04 -0.07 -0.11 -0.04 1.46 1.28 1ab3A13 LYS 43 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 1ab3A13 LYS 43 HD3 0.01 0.14 0.04 -0.04 1.68 1.83 1ab3A13 LYS 43 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1ab3A13 LYS 43 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1ab3A13 VAL 44 H 0.02 -0.04 -0.94 -0.55 8.24 6.74 1ab3A13 VAL 44 HA -0.03 0.09 0.54 -0.75 4.13 3.98 1ab3A13 VAL 44 HB -0.16 0.06 -0.06 -0.04 2.12 1.92 1ab3A13 VAL 44 HG13 -0.16 -0.04 -0.06 -0.04 0.97 0.68 1ab3A13 VAL 44 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.75 1ab3A13 HIS 45 H -0.04 0.34 0.18 -0.55 8.41 8.34 1ab3A13 HIS 45 HA -0.05 0.04 0.42 -0.75 4.63 4.29 1ab3A13 HIS 45 HB2 -0.01 0.12 0.08 -0.04 3.26 3.42 1ab3A13 HIS 45 HB3 -0.00 -0.22 0.11 -0.04 3.20 3.05 1ab3A13 HIS 45 HD2 -0.29 -0.04 -0.02 -0.04 6.97 6.57 1ab3A13 HIS 45 HE1 -0.29 0.05 0.06 -0.04 7.75 7.52 1ab3A13 LYS 46 H 0.13 -0.19 0.24 -0.55 8.42 8.05 1ab3A13 LYS 46 HA 0.06 0.21 0.57 -0.75 4.32 4.41 1ab3A13 LYS 46 HB2 0.03 -0.01 0.18 -0.04 1.87 2.03 1ab3A13 LYS 46 HB3 0.04 0.18 -0.02 -0.04 1.79 1.94 1ab3A13 LYS 46 HG2 0.06 -0.10 -0.11 -0.04 1.46 1.26 1ab3A13 LYS 46 HG3 0.03 -0.05 -0.08 -0.04 1.46 1.32 1ab3A13 LYS 46 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1ab3A13 LYS 46 HD3 0.02 0.08 -0.04 -0.04 1.68 1.70 1ab3A13 LYS 46 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1ab3A13 LYS 46 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ab3A13 LYS 47 H 0.04 -0.17 0.17 -0.55 8.42 7.91 1ab3A13 LYS 47 HA 0.05 0.09 0.32 -0.75 4.32 4.03 1ab3A13 LYS 47 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 1ab3A13 LYS 47 HB3 0.02 0.22 0.44 -0.04 1.79 2.43 1ab3A13 LYS 47 HG2 0.02 0.13 -0.67 -0.04 1.46 0.90 1ab3A13 LYS 47 HG3 -0.00 -0.22 -0.21 -0.04 1.46 0.98 1ab3A13 LYS 47 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.65 1ab3A13 LYS 47 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.52 1ab3A13 LYS 47 HE2 -0.05 0.01 -0.25 -0.04 2.99 2.66 1ab3A13 LYS 47 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 1ab3A13 ASP 48 H -0.06 -0.19 0.17 -0.55 8.40 7.78 1ab3A13 ASP 48 HA -0.14 0.12 0.44 -0.75 4.63 4.30 1ab3A13 ASP 48 HB2 -0.34 -0.11 0.28 -0.04 2.71 2.49 1ab3A13 ASP 48 HB3 -0.42 0.02 0.18 -0.04 2.70 2.44 1ab3A13 HIS 49 H -0.86 -0.00 0.12 -0.55 8.41 7.12 1ab3A13 HIS 49 HA -0.19 0.04 0.35 -0.75 4.63 4.07 1ab3A13 HIS 49 HB2 -0.37 -0.02 0.07 -0.04 3.26 2.90 1ab3A13 HIS 49 HB3 -0.05 -0.10 0.02 -0.04 3.20 3.03 1ab3A13 HIS 49 HD2 -0.29 -0.01 0.01 -0.04 6.97 6.63 1ab3A13 HIS 49 HE1 -0.34 0.06 0.04 -0.04 7.75 7.46 1ab3A13 HIS 50 H 0.02 0.04 0.16 -0.55 8.41 8.08 1ab3A13 HIS 50 HA 0.02 0.26 0.67 -0.75 4.63 4.83 1ab3A13 HIS 50 HB2 -0.03 0.01 -0.02 -0.04 3.26 3.18 1ab3A13 HIS 50 HB3 -0.00 -0.12 0.14 -0.04 3.20 3.18 1ab3A13 HIS 50 HD2 -0.00 0.17 0.10 -0.04 6.97 7.19 1ab3A13 HIS 50 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1ab3A13 SER 51 H 0.11 0.03 0.03 -0.55 8.46 8.07 1ab3A13 SER 51 HA 0.05 -0.05 0.42 -0.75 4.49 4.16 1ab3A13 SER 51 HB2 0.09 0.06 0.07 -0.04 3.95 4.13 1ab3A13 SER 51 HB3 0.11 0.03 0.15 -0.04 3.93 4.18 1ab3A13 HIS 52 H 0.06 -0.07 0.33 -0.55 8.41 8.19 1ab3A13 HIS 52 HA -0.01 0.02 0.42 -0.75 4.63 4.30 1ab3A13 HIS 52 HB2 -0.04 0.26 -0.30 -0.04 3.26 3.14 1ab3A13 HIS 52 HB3 -0.09 0.03 -0.11 -0.04 3.20 2.99 1ab3A13 HIS 52 HD2 -0.04 -0.01 -0.14 -0.04 6.97 6.74 1ab3A13 HIS 52 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 1ab3A13 ARG 53 H 0.07 0.21 0.25 -0.55 8.46 8.43 1ab3A13 ARG 53 HA 0.06 0.11 0.39 -0.75 4.34 4.15 1ab3A13 ARG 53 HB2 0.03 -0.04 0.18 -0.04 1.90 2.03 1ab3A13 ARG 53 HB3 0.02 0.03 -0.04 -0.04 1.80 1.77 1ab3A13 ARG 53 HG2 0.02 0.03 0.12 -0.04 1.67 1.79 1ab3A13 ARG 53 HG3 0.01 0.03 0.09 -0.04 1.67 1.76 1ab3A13 ARG 53 HD2 0.02 -0.02 0.03 -0.04 3.22 3.20 1ab3A13 ARG 53 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1ab3A13 GLY 54 H -0.00 -0.16 -0.63 -0.55 8.43 7.09 1ab3A13 GLY 54 HA2 -0.04 0.12 0.33 -0.51 4.01 3.92 1ab3A13 GLY 54 HA3 -0.01 0.12 0.48 -0.51 4.01 4.08 1ab3A13 LEU 55 H -0.08 0.28 -0.03 -0.55 8.37 7.99 1ab3A13 LEU 55 HA -0.03 0.17 0.64 -0.75 4.35 4.38 1ab3A13 LEU 55 HB2 -0.03 0.08 0.15 -0.04 1.64 1.80 1ab3A13 LEU 55 HB3 -0.02 -0.15 0.00 -0.04 1.64 1.44 1ab3A13 LEU 55 HG -0.10 -0.00 -0.18 -0.04 1.64 1.32 1ab3A13 LEU 55 HD13 -0.05 0.02 0.03 -0.04 0.93 0.90 1ab3A13 LEU 55 HD23 -0.07 -0.05 -0.29 -0.04 0.89 0.44 1ab3A13 LEU 56 H -0.05 0.08 -0.79 -0.55 8.37 7.07 1ab3A13 LEU 56 HA -0.05 0.25 0.82 -0.75 4.35 4.62 1ab3A13 LEU 56 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.56 1ab3A13 LEU 56 HB3 -0.04 0.05 -0.05 -0.04 1.64 1.57 1ab3A13 LEU 56 HG -0.09 -0.12 -0.24 -0.04 1.64 1.15 1ab3A13 LEU 56 HD13 -0.06 0.03 -0.04 -0.04 0.93 0.81 1ab3A13 LEU 56 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.80 1ab3A13 MET 57 H -0.03 0.12 0.00 -0.55 8.47 8.01 1ab3A13 MET 57 HA -0.03 0.08 0.30 -0.75 4.52 4.12 1ab3A13 MET 57 HB2 -0.02 0.04 0.11 -0.04 2.15 2.24 1ab3A13 MET 57 HB3 -0.03 0.03 0.09 -0.04 2.03 2.08 1ab3A13 MET 57 HG2 -0.04 0.02 -0.21 -0.04 2.63 2.36 1ab3A13 MET 57 HG3 -0.04 -0.01 -0.09 -0.04 2.56 2.38 1ab3A13 MET 57 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 1ab3A13 MET 58 H -0.03 0.07 -0.47 -0.55 8.47 7.49 1ab3A13 MET 58 HA -0.04 0.06 0.31 -0.75 4.52 4.10 1ab3A13 MET 58 HB2 -0.04 0.09 -0.02 -0.04 2.15 2.15 1ab3A13 MET 58 HB3 -0.03 -0.04 0.01 -0.04 2.03 1.92 1ab3A13 MET 58 HG2 -0.04 -0.17 -0.29 -0.04 2.63 2.10 1ab3A13 MET 58 HG3 -0.04 0.11 -0.20 -0.04 2.56 2.39 1ab3A13 MET 58 HE3 -0.05 0.01 -0.19 -0.04 2.10 1.82 1ab3A13 VAL 59 H -0.03 0.18 -0.32 -0.55 8.24 7.52 1ab3A13 VAL 59 HA -0.03 0.10 0.42 -0.75 4.13 3.87 1ab3A13 VAL 59 HB -0.03 0.10 0.14 -0.04 2.12 2.28 1ab3A13 VAL 59 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.92 1ab3A13 VAL 59 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 1ab3A13 GLY 60 H -0.03 0.44 -0.35 -0.55 8.43 7.94 1ab3A13 GLY 60 HA2 -0.01 0.01 0.51 -0.51 4.01 4.01 1ab3A13 GLY 60 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 1ab3A13 GLN 61 H -0.04 0.46 -0.79 -0.55 8.47 7.56 1ab3A13 GLN 61 HA -0.08 0.07 0.63 -0.75 4.36 4.23 1ab3A13 GLN 61 HB2 -0.06 0.28 0.20 -0.04 2.15 2.53 1ab3A13 GLN 61 HB3 -0.07 -0.03 0.21 -0.04 2.02 2.09 1ab3A13 GLN 61 HG2 -0.19 -0.05 0.07 -0.04 2.40 2.19 1ab3A13 GLN 61 HG3 -0.11 0.02 -0.08 -0.04 2.39 2.18 1ab3A13 GLN 61 HE21 -0.06 0.09 0.04 -0.04 6.97 7.00 1ab3A13 GLN 61 HE22 -0.06 -0.04 -0.06 -0.04 7.69 7.49 1ab3A13 ARG 62 H -0.01 -0.00 -0.70 -0.55 8.46 7.19 1ab3A13 ARG 62 HA 0.02 0.05 0.59 -0.75 4.34 4.25 1ab3A13 ARG 62 HB2 0.00 0.12 -0.16 -0.04 1.90 1.82 1ab3A13 ARG 62 HB3 0.00 0.02 0.01 -0.04 1.80 1.80 1ab3A13 ARG 62 HG2 0.02 0.03 -0.06 -0.04 1.67 1.63 1ab3A13 ARG 62 HG3 0.04 -0.08 0.13 -0.04 1.67 1.71 1ab3A13 ARG 62 HD2 0.03 0.40 0.17 -0.04 3.22 3.78 1ab3A13 ARG 62 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 1ab3A13 ARG 63 H 0.00 0.32 0.19 -0.55 8.46 8.41 1ab3A13 ARG 63 HA 0.02 0.17 0.44 -0.75 4.34 4.21 1ab3A13 ARG 63 HB2 -0.00 0.18 0.21 -0.04 1.90 2.25 1ab3A13 ARG 63 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1ab3A13 ARG 63 HG2 0.00 -0.04 0.07 -0.04 1.67 1.67 1ab3A13 ARG 63 HG3 0.01 0.06 0.13 -0.04 1.67 1.83 1ab3A13 ARG 63 HD2 -0.00 0.08 0.06 -0.04 3.22 3.32 1ab3A13 ARG 63 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 1ab3A13 ARG 64 H 0.01 -0.11 -0.69 -0.55 8.46 7.12 1ab3A13 ARG 64 HA 0.03 0.10 0.38 -0.75 4.34 4.09 1ab3A13 ARG 64 HB2 0.01 -0.02 -0.37 -0.04 1.90 1.48 1ab3A13 ARG 64 HB3 0.01 -0.04 0.14 -0.04 1.80 1.86 1ab3A13 ARG 64 HG2 0.02 -0.10 0.16 -0.04 1.67 1.71 1ab3A13 ARG 64 HG3 0.02 0.28 0.20 -0.04 1.67 2.13 1ab3A13 ARG 64 HD2 0.01 -0.04 0.03 -0.04 3.22 3.17 1ab3A13 ARG 64 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 1ab3A13 LEU 65 H 0.03 0.21 -0.20 -0.55 8.37 7.87 1ab3A13 LEU 65 HA 0.04 0.17 0.50 -0.75 4.35 4.30 1ab3A13 LEU 65 HB2 -0.03 -0.03 -0.23 -0.04 1.64 1.31 1ab3A13 LEU 65 HB3 0.02 0.12 -0.20 -0.04 1.64 1.54 1ab3A13 LEU 65 HG 0.04 -0.14 0.20 -0.04 1.64 1.70 1ab3A13 LEU 65 HD13 -0.25 0.03 0.08 -0.04 0.93 0.75 1ab3A13 LEU 65 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.85 1ab3A13 LEU 66 H 0.04 0.13 -0.71 -0.55 8.37 7.28 1ab3A13 LEU 66 HA 0.06 0.05 0.38 -0.75 4.35 4.09 1ab3A13 LEU 66 HB2 -0.63 0.04 -0.06 -0.04 1.64 0.95 1ab3A13 LEU 66 HB3 0.31 0.05 0.01 -0.04 1.64 1.97 1ab3A13 LEU 66 HG -0.02 -0.15 -0.06 -0.04 1.64 1.37 1ab3A13 LEU 66 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 1ab3A13 LEU 66 HD23 0.10 0.04 -0.05 -0.04 0.89 0.94 1ab3A13 ARG 67 H -0.06 0.27 -0.23 -0.55 8.46 7.90 1ab3A13 ARG 67 HA -0.17 0.05 0.29 -0.75 4.34 3.76 1ab3A13 ARG 67 HB2 -0.01 0.07 -0.05 -0.04 1.90 1.87 1ab3A13 ARG 67 HB3 -0.05 0.02 0.07 -0.04 1.80 1.80 1ab3A13 ARG 67 HG2 -0.10 -0.03 -0.02 -0.04 1.67 1.48 1ab3A13 ARG 67 HG3 -0.03 0.06 0.05 -0.04 1.67 1.71 1ab3A13 ARG 67 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1ab3A13 ARG 67 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 1ab3A13 TYR 68 H 0.09 0.23 -1.02 -0.55 8.29 7.03 1ab3A13 TYR 68 HA -0.03 0.11 0.48 -0.75 4.56 4.36 1ab3A13 TYR 68 HB2 -0.01 -0.01 0.10 -0.04 3.06 3.09 1ab3A13 TYR 68 HB3 -0.00 -0.05 0.15 -0.04 2.98 3.04 1ab3A13 TYR 68 HD2 -0.00 -0.02 -0.10 -0.04 7.15 6.99 1ab3A13 TYR 68 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.76 1ab3A13 LEU 69 H 0.16 0.27 0.07 -0.55 8.37 8.32 1ab3A13 LEU 69 HA 0.03 0.12 0.58 -0.75 4.35 4.32 1ab3A13 LEU 69 HB2 0.16 -0.03 0.03 -0.04 1.64 1.77 1ab3A13 LEU 69 HB3 0.13 0.03 0.04 -0.04 1.64 1.79 1ab3A13 LEU 69 HG 0.06 0.03 -0.09 -0.04 1.64 1.60 1ab3A13 LEU 69 HD13 0.09 -0.01 0.00 -0.04 0.93 0.97 1ab3A13 LEU 69 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.73 1ab3A13 GLN 70 H -0.08 0.36 0.03 -0.55 8.47 8.23 1ab3A13 GLN 70 HA 0.03 0.16 0.31 -0.75 4.36 4.11 1ab3A13 GLN 70 HB2 -0.53 -0.02 0.06 -0.04 2.15 1.61 1ab3A13 GLN 70 HB3 -1.06 0.00 0.14 -0.04 2.02 1.06 1ab3A13 GLN 70 HG2 -0.28 -0.09 -0.02 -0.04 2.40 1.97 1ab3A13 GLN 70 HG3 -0.25 -0.01 -0.46 -0.04 2.39 1.63 1ab3A13 GLN 70 HE21 -0.18 0.03 -0.12 -0.04 6.97 6.65 1ab3A13 GLN 70 HE22 -0.20 -0.01 -0.15 -0.04 7.69 7.28 1ab3A13 ARG 71 H -0.11 0.15 -0.84 -0.55 8.46 7.10 1ab3A13 ARG 71 HA -0.07 0.03 0.38 -0.75 4.34 3.92 1ab3A13 ARG 71 HB2 -0.08 -0.09 0.06 -0.04 1.90 1.75 1ab3A13 ARG 71 HB3 -0.10 0.15 0.10 -0.04 1.80 1.91 1ab3A13 ARG 71 HG2 -0.17 0.10 0.16 -0.04 1.67 1.72 1ab3A13 ARG 71 HG3 -0.14 -0.04 -0.04 -0.04 1.67 1.41 1ab3A13 ARG 71 HD2 -0.11 -0.04 -0.43 -0.04 3.22 2.59 1ab3A13 ARG 71 HD3 -0.09 -0.07 -0.16 -0.04 3.22 2.86 1ab3A13 GLU 72 H -0.07 0.27 -0.40 -0.55 8.60 7.86 1ab3A13 GLU 72 HA -0.05 0.10 0.63 -0.75 4.29 4.22 1ab3A13 GLU 72 HB2 -0.05 0.03 0.17 -0.04 2.09 2.21 1ab3A13 GLU 72 HB3 -0.03 -0.08 0.22 -0.04 1.99 2.05 1ab3A13 GLU 72 HG2 -0.09 0.00 -0.00 -0.04 2.34 2.21 1ab3A13 GLU 72 HG3 -0.16 0.14 0.04 -0.04 2.34 2.31 1ab3A13 ASP 73 H -0.02 0.26 -1.14 -0.55 8.40 6.96 1ab3A13 ASP 73 HA 0.01 0.02 0.35 -0.75 4.63 4.25 1ab3A13 ASP 73 HB2 0.02 0.06 -0.43 -0.04 2.71 2.32 1ab3A13 ASP 73 HB3 0.03 -0.41 0.04 -0.04 2.70 2.33 1ab3A13 PRO 74 HA 0.07 0.21 0.54 -0.51 4.44 4.75 1ab3A13 PRO 74 HB2 0.04 0.03 0.00 -0.04 2.28 2.31 1ab3A13 PRO 74 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1ab3A13 PRO 74 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 1ab3A13 PRO 74 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1ab3A13 PRO 74 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 1ab3A13 PRO 74 HD3 0.01 0.25 0.14 -0.04 3.65 4.00 1ab3A13 GLU 75 H 0.03 0.14 -0.11 -0.55 8.60 8.12 1ab3A13 GLU 75 HA 0.03 0.19 0.48 -0.75 4.29 4.23 1ab3A13 GLU 75 HB2 0.01 0.04 -0.03 -0.04 2.09 2.06 1ab3A13 GLU 75 HB3 0.01 0.04 0.04 -0.04 1.99 2.05 1ab3A13 GLU 75 HG2 0.03 -0.25 0.06 -0.04 2.34 2.13 1ab3A13 GLU 75 HG3 0.01 0.05 -0.03 -0.04 2.34 2.34 1ab3A13 ARG 76 H 0.05 0.07 -0.38 -0.55 8.46 7.65 1ab3A13 ARG 76 HA 0.03 0.05 0.37 -0.75 4.34 4.04 1ab3A13 ARG 76 HB2 0.06 0.26 -0.07 -0.04 1.90 2.12 1ab3A13 ARG 76 HB3 0.06 -0.08 -0.00 -0.04 1.80 1.74 1ab3A13 ARG 76 HG2 0.02 -0.01 0.00 -0.04 1.67 1.65 1ab3A13 ARG 76 HG3 0.03 -0.05 0.01 -0.04 1.67 1.62 1ab3A13 ARG 76 HD2 0.03 0.14 0.02 -0.04 3.22 3.36 1ab3A13 ARG 76 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 1ab3A13 TYR 77 H 0.15 0.20 -0.96 -0.55 8.29 7.13 1ab3A13 TYR 77 HA 0.01 0.01 0.53 -0.75 4.56 4.35 1ab3A13 TYR 77 HB2 0.01 0.01 0.14 -0.04 3.06 3.18 1ab3A13 TYR 77 HB3 0.00 0.20 0.15 -0.04 2.98 3.29 1ab3A13 TYR 77 HD2 0.01 0.02 0.06 -0.04 7.15 7.20 1ab3A13 TYR 77 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 1ab3A13 ARG 78 H -0.01 0.20 -0.89 -0.55 8.46 7.21 1ab3A13 ARG 78 HA -0.20 0.06 0.50 -0.75 4.34 3.95 1ab3A13 ARG 78 HB2 -0.07 -0.04 0.16 -0.04 1.90 1.91 1ab3A13 ARG 78 HB3 -0.05 0.10 -0.32 -0.04 1.80 1.49 1ab3A13 ARG 78 HG2 -0.03 0.08 -0.18 -0.04 1.67 1.50 1ab3A13 ARG 78 HG3 -0.03 -0.07 0.05 -0.04 1.67 1.57 1ab3A13 ARG 78 HD2 0.01 0.06 0.04 -0.04 3.22 3.29 1ab3A13 ARG 78 HD3 0.00 -0.07 0.13 -0.04 3.22 3.25 1ab3A13 ALA 79 H -0.06 0.08 0.05 -0.55 8.40 7.92 1ab3A13 ALA 79 HA -0.07 0.30 0.97 -0.75 4.34 4.79 1ab3A13 ALA 79 HB3 -0.05 0.06 0.07 -0.04 1.41 1.45 1ab3A13 LEU 80 H -0.06 0.25 0.19 -0.55 8.37 8.21 1ab3A13 LEU 80 HA -0.18 0.20 0.37 -0.75 4.35 3.98 1ab3A13 LEU 80 HB2 -0.04 -0.01 0.10 -0.04 1.64 1.66 1ab3A13 LEU 80 HB3 -0.11 0.06 0.01 -0.04 1.64 1.55 1ab3A13 LEU 80 HG -0.19 0.03 0.02 -0.04 1.64 1.46 1ab3A13 LEU 80 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 1ab3A13 LEU 80 HD23 -0.47 0.04 0.00 -0.04 0.89 0.41 1ab3A13 ILE 81 H -0.08 -0.04 -0.79 -0.55 8.25 6.78 1ab3A13 ILE 81 HA -0.04 0.10 0.42 -0.75 4.18 3.90 1ab3A13 ILE 81 HB -0.18 0.01 -0.00 -0.04 1.89 1.67 1ab3A13 ILE 81 HG12 -0.23 0.11 -0.14 -0.04 1.49 1.19 1ab3A13 ILE 81 HG13 -0.12 0.08 -0.44 -0.04 1.21 0.69 1ab3A13 ILE 81 HG23 -0.25 0.03 -0.28 -0.04 0.93 0.40 1ab3A13 ILE 81 HD13 -0.11 -0.02 -0.10 -0.04 0.88 0.62 1ab3A13 GLU 82 H -0.08 0.38 -0.35 -0.55 8.60 7.99 1ab3A13 GLU 82 HA -0.05 0.09 0.55 -0.75 4.29 4.13 1ab3A13 GLU 82 HB2 -0.07 0.05 0.05 -0.04 2.09 2.09 1ab3A13 GLU 82 HB3 -0.06 0.04 -0.02 -0.04 1.99 1.92 1ab3A13 GLU 82 HG2 -0.05 -0.05 -0.03 -0.04 2.34 2.17 1ab3A13 GLU 82 HG3 -0.05 0.02 0.01 -0.04 2.34 2.29 1ab3A13 LYS 83 H -0.09 0.11 -0.72 -0.55 8.42 7.16 1ab3A13 LYS 83 HA -0.04 0.17 0.72 -0.75 4.32 4.42 1ab3A13 LYS 83 HB2 -0.19 -0.03 0.01 -0.04 1.87 1.61 1ab3A13 LYS 83 HB3 -0.19 0.02 0.17 -0.04 1.79 1.75 1ab3A13 LYS 83 HG2 -0.05 0.16 -0.03 -0.04 1.46 1.50 1ab3A13 LYS 83 HG3 -0.08 -0.05 -0.30 -0.04 1.46 0.99 1ab3A13 LYS 83 HD2 -0.08 0.01 0.01 -0.04 1.69 1.59 1ab3A13 LYS 83 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.56 1ab3A13 LYS 83 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.77 1ab3A13 LYS 83 HE3 -0.11 0.07 -0.01 -0.04 2.99 2.90 1ab3A13 LEU 84 H -0.01 -0.02 -0.12 -0.55 8.37 7.67 1ab3A13 LEU 84 HA 0.29 0.17 0.71 -0.75 4.35 4.76 1ab3A13 LEU 84 HB2 0.26 -0.04 0.07 -0.04 1.64 1.88 1ab3A13 LEU 84 HB3 -0.05 0.02 -0.16 -0.04 1.64 1.41 1ab3A13 LEU 84 HG 0.02 -0.11 -0.05 -0.04 1.64 1.46 1ab3A13 LEU 84 HD13 0.09 -0.01 -0.56 -0.04 0.93 0.41 1ab3A13 LEU 84 HD23 0.05 -0.11 -0.47 -0.04 0.89 0.31 1ab3A13 GLY 85 H 0.03 -0.04 0.00 -0.55 8.43 7.88 1ab3A13 GLY 85 HA2 0.03 0.01 0.25 -0.51 4.01 3.79 1ab3A13 GLY 85 HA3 0.05 0.10 0.45 -0.51 4.01 4.09 1ab3A13 ILE 86 H 0.02 0.01 -0.06 -0.55 8.25 7.67 1ab3A13 ILE 86 HA 0.05 0.19 0.58 -0.75 4.18 4.25 1ab3A13 ILE 86 HB 0.06 0.01 -0.03 -0.04 1.89 1.89 1ab3A13 ILE 86 HG12 0.08 -0.06 -0.03 -0.04 1.49 1.44 1ab3A13 ILE 86 HG13 0.01 -0.13 0.03 -0.04 1.21 1.09 1ab3A13 ILE 86 HG23 -0.03 -0.04 0.20 -0.04 0.93 1.02 1ab3A13 ILE 86 HD13 0.12 0.01 -0.22 -0.04 0.88 0.75 1ab3A13 ARG 87 H -0.00 -0.01 0.03 -0.55 8.46 7.93 1ab3A13 ARG 87 HA 0.03 0.21 0.57 -0.75 4.34 4.40 1ab3A13 ARG 87 HB2 -0.02 -0.02 0.16 -0.04 1.90 1.98 1ab3A13 ARG 87 HB3 0.01 0.01 0.17 -0.04 1.80 1.95 1ab3A13 ARG 87 HG2 0.06 0.08 -0.08 -0.04 1.67 1.68 1ab3A13 ARG 87 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1ab3A13 ARG 87 HD2 0.05 0.05 0.01 -0.04 3.22 3.29 1ab3A13 ARG 87 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.25 1ab3A13 GLY 88 H -0.00 0.01 0.03 -0.55 8.43 7.92 1ab3A13 GLY 88 HA2 -0.01 0.02 0.17 -0.51 4.01 3.69 1ab3A13 GLY 88 HA3 -0.00 0.18 0.34 -0.51 4.01 4.02