============================================================================= 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 4 0.900 26.550 46.947 6.329 -99.200 -91.000 PHE 10 1.000 23.794 38.617 15.581 -99.200 -91.000 PHE 25 1.000 26.755 43.595 18.956 -99.200 -91.000 TRP 26 1.040 29.541 50.104 13.663 -99.200 -91.000 TRP6 26 1.020 29.586 52.061 12.337 -99.200 -91.000 TRP 29 1.040 25.372 57.552 18.374 -99.200 -91.000 TRP6 29 1.020 25.985 56.377 20.334 -99.200 -91.000 TYR 47 0.840 44.377 37.234 14.516 -99.200 -91.000 TYR 68 0.840 23.311 37.755 21.069 -99.200 -91.000 PHE 79 1.000 27.664 35.853 18.769 -99.200 -91.000 PHE 100 1.000 38.846 39.022 23.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzyA1 LYS 3 HA -0.00 -0.02 0.20 -0.75 4.32 3.74 1zzyA1 LYS 3 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.85 1zzyA1 LYS 3 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 1zzyA1 LYS 3 HG2 -0.00 -0.01 -0.16 -0.04 1.46 1.24 1zzyA1 LYS 3 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 1zzyA1 LYS 3 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1zzyA1 LYS 3 HD3 0.00 0.07 -0.17 -0.04 1.68 1.55 1zzyA1 LYS 3 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1zzyA1 LYS 3 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1zzyA1 ILE 4 H -0.01 0.13 0.06 -0.55 8.25 7.88 1zzyA1 ILE 4 HA -0.02 0.27 0.86 -0.75 4.18 4.53 1zzyA1 ILE 4 HB -0.03 -0.06 0.12 -0.04 1.89 1.88 1zzyA1 ILE 4 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.39 1zzyA1 ILE 4 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.06 1zzyA1 ILE 4 HG23 -0.04 -0.01 -0.35 -0.04 0.93 0.48 1zzyA1 ILE 4 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 1zzyA1 ILE 5 H -0.02 0.46 0.30 -0.55 8.25 8.44 1zzyA1 ILE 5 HA 0.02 0.02 0.32 -0.75 4.18 3.79 1zzyA1 ILE 5 HB -0.04 -0.10 0.07 -0.04 1.89 1.78 1zzyA1 ILE 5 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 1zzyA1 ILE 5 HG13 -0.02 0.14 0.08 -0.04 1.21 1.37 1zzyA1 ILE 5 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 1zzyA1 ILE 5 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.72 1zzyA1 HIS 6 H 0.11 0.16 0.14 -0.55 8.41 8.28 1zzyA1 HIS 6 HA 0.03 0.15 0.82 -0.75 4.63 4.88 1zzyA1 HIS 6 HB2 0.02 0.07 0.14 -0.04 3.26 3.44 1zzyA1 HIS 6 HB3 0.01 -0.05 0.24 -0.04 3.20 3.37 1zzyA1 HIS 6 HD2 0.03 -0.07 -0.11 -0.04 6.97 6.78 1zzyA1 HIS 6 HE1 0.12 -0.06 -0.00 -0.04 7.75 7.77 1zzyA1 VAL 7 H -0.10 0.43 0.16 -0.55 8.24 8.18 1zzyA1 VAL 7 HA -0.00 0.13 0.71 -0.75 4.13 4.21 1zzyA1 VAL 7 HB 0.06 -0.04 -0.10 -0.04 2.12 2.00 1zzyA1 VAL 7 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 1zzyA1 VAL 7 HG23 -0.05 0.00 -0.27 -0.04 0.95 0.59 1zzyA1 THR 8 H 0.04 0.10 0.14 -0.55 8.28 8.02 1zzyA1 THR 8 HA -0.01 0.27 0.82 -0.75 4.39 4.71 1zzyA1 THR 8 HB 0.03 0.02 0.18 -0.04 4.32 4.52 1zzyA1 THR 8 HG23 0.08 0.08 -0.16 -0.04 1.22 1.18 1zzyA1 ASP 9 H 0.02 0.26 0.18 -0.55 8.40 8.32 1zzyA1 ASP 9 HA 0.03 0.07 0.42 -0.75 4.63 4.40 1zzyA1 ASP 9 HB2 0.01 0.06 0.18 -0.04 2.71 2.92 1zzyA1 ASP 9 HB3 0.02 0.10 0.03 -0.04 2.70 2.80 1zzyA1 ASP 10 H 0.04 0.03 -0.25 -0.55 8.40 7.68 1zzyA1 ASP 10 HA 0.04 0.21 0.62 -0.75 4.63 4.75 1zzyA1 ASP 10 HB2 0.03 -0.04 0.08 -0.04 2.71 2.75 1zzyA1 ASP 10 HB3 0.03 0.05 -0.05 -0.04 2.70 2.69 1zzyA1 SER 11 H 0.06 0.04 -0.14 -0.55 8.46 7.87 1zzyA1 SER 11 HA 0.03 0.24 0.80 -0.75 4.49 4.80 1zzyA1 SER 11 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 1zzyA1 SER 11 HB3 0.03 0.05 0.04 -0.04 3.93 4.00 1zzyA1 PHE 12 H 0.18 0.28 -0.32 -0.55 8.34 7.93 1zzyA1 PHE 12 HA -0.07 0.06 0.37 -0.75 4.62 4.22 1zzyA1 PHE 12 HB2 -0.01 0.12 0.05 -0.04 3.15 3.27 1zzyA1 PHE 12 HB3 0.01 0.02 0.05 -0.04 3.06 3.11 1zzyA1 PHE 12 HD2 -0.03 -0.01 -0.20 -0.04 7.28 6.99 1zzyA1 PHE 12 HE2 -0.13 0.03 -0.15 -0.04 7.38 7.09 1zzyA1 PHE 12 HZ -0.30 0.05 -0.14 -0.04 7.32 6.88 1zzyA1 ASP 13 H 0.18 0.21 -0.10 -0.55 8.40 8.14 1zzyA1 ASP 13 HA 0.07 0.06 0.37 -0.75 4.63 4.37 1zzyA1 ASP 13 HB2 0.05 0.07 -0.04 -0.04 2.71 2.75 1zzyA1 ASP 13 HB3 0.11 0.05 0.08 -0.04 2.70 2.90 1zzyA1 THR 14 H -0.01 0.08 -0.39 -0.55 8.28 7.41 1zzyA1 THR 14 HA -0.04 0.15 0.54 -0.75 4.39 4.30 1zzyA1 THR 14 HB -0.02 0.05 -0.03 -0.04 4.32 4.28 1zzyA1 THR 14 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 1zzyA1 ASP 15 H -0.10 0.56 -0.03 -0.55 8.40 8.28 1zzyA1 ASP 15 HA -0.09 0.12 0.47 -0.75 4.63 4.37 1zzyA1 ASP 15 HB2 -0.15 0.04 0.06 -0.04 2.71 2.61 1zzyA1 ASP 15 HB3 -0.12 -0.03 -0.02 -0.04 2.70 2.48 1zzyA1 VAL 16 H -0.35 0.51 -0.19 -0.55 8.24 7.66 1zzyA1 VAL 16 HA -0.33 0.25 0.99 -0.75 4.13 4.28 1zzyA1 VAL 16 HB -1.28 0.02 0.00 -0.04 2.12 0.82 1zzyA1 VAL 16 HG13 -1.11 -0.01 -0.20 -0.04 0.97 -0.38 1zzyA1 VAL 16 HG23 -0.82 -0.02 -0.20 -0.04 0.95 -0.13 1zzyA1 LEU 17 H -0.30 0.21 0.08 -0.55 8.37 7.82 1zzyA1 LEU 17 HA -0.12 0.05 0.45 -0.75 4.35 3.98 1zzyA1 LEU 17 HB2 -0.02 0.25 0.23 -0.04 1.64 2.05 1zzyA1 LEU 17 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 1zzyA1 LEU 17 HG -0.01 -0.10 -0.03 -0.04 1.64 1.47 1zzyA1 LEU 17 HD13 0.17 -0.01 0.02 -0.04 0.93 1.07 1zzyA1 LEU 17 HD23 0.04 0.02 -0.11 -0.04 0.89 0.81 1zzyA1 LYS 18 H -0.09 0.18 -0.20 -0.55 8.42 7.75 1zzyA1 LYS 18 HA -0.02 0.18 0.74 -0.75 4.32 4.47 1zzyA1 LYS 18 HB2 -0.04 0.11 0.09 -0.04 1.87 2.00 1zzyA1 LYS 18 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.78 1zzyA1 LYS 18 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.37 1zzyA1 LYS 18 HG3 -0.02 0.05 -0.11 -0.04 1.46 1.34 1zzyA1 LYS 18 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 1zzyA1 LYS 18 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1zzyA1 LYS 18 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1zzyA1 LYS 18 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.80 1zzyA1 ALA 19 H -0.10 0.04 -0.69 -0.55 8.40 7.10 1zzyA1 ALA 19 HA -0.05 0.01 0.35 -0.75 4.34 3.90 1zzyA1 ALA 19 HB3 -0.09 0.10 -0.11 -0.04 1.41 1.27 1zzyA1 ASP 20 H -0.02 0.14 0.05 -0.55 8.40 8.02 1zzyA1 ASP 20 HA -0.00 0.15 0.85 -0.75 4.63 4.88 1zzyA1 ASP 20 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 1zzyA1 ASP 20 HB3 -0.01 -0.03 0.21 -0.04 2.70 2.83 1zzyA1 GLY 21 H 0.00 0.26 0.08 -0.55 8.43 8.23 1zzyA1 GLY 21 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1zzyA1 GLY 21 HA3 0.00 0.18 0.69 -0.51 4.01 4.37 1zzyA1 ALA 22 H 0.01 0.20 0.11 -0.55 8.40 8.17 1zzyA1 ALA 22 HA 0.03 0.26 0.93 -0.75 4.34 4.81 1zzyA1 ALA 22 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 1zzyA1 ILE 23 H 0.07 0.58 0.32 -0.55 8.25 8.68 1zzyA1 ILE 23 HA 0.01 0.27 1.07 -0.75 4.18 4.77 1zzyA1 ILE 23 HB 0.03 -0.11 0.06 -0.04 1.89 1.83 1zzyA1 ILE 23 HG12 -0.01 0.07 -0.31 -0.04 1.49 1.20 1zzyA1 ILE 23 HG13 -0.10 0.06 -0.08 -0.04 1.21 1.05 1zzyA1 ILE 23 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.65 1zzyA1 ILE 23 HD13 -0.03 0.04 -0.34 -0.04 0.88 0.51 1zzyA1 LEU 24 H 0.01 0.68 0.36 -0.55 8.37 8.88 1zzyA1 LEU 24 HA 0.08 0.21 1.02 -0.75 4.35 4.91 1zzyA1 LEU 24 HB2 0.01 0.03 -0.03 -0.04 1.64 1.61 1zzyA1 LEU 24 HB3 -0.01 -0.03 0.17 -0.04 1.64 1.73 1zzyA1 LEU 24 HG 0.01 -0.04 -0.33 -0.04 1.64 1.23 1zzyA1 LEU 24 HD13 0.06 0.04 -0.20 -0.04 0.93 0.78 1zzyA1 LEU 24 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 1zzyA1 VAL 25 H 0.15 0.81 0.35 -0.55 8.24 9.00 1zzyA1 VAL 25 HA -0.02 0.20 0.96 -0.75 4.13 4.52 1zzyA1 VAL 25 HB 0.29 -0.03 0.12 -0.04 2.12 2.47 1zzyA1 VAL 25 HG13 -0.28 -0.03 -0.26 -0.04 0.97 0.36 1zzyA1 VAL 25 HG23 0.10 0.03 -0.19 -0.04 0.95 0.84 1zzyA1 ASP 26 H -0.06 0.57 0.31 -0.55 8.40 8.68 1zzyA1 ASP 26 HA 0.09 0.19 0.90 -0.75 4.63 5.06 1zzyA1 ASP 26 HB2 -0.04 0.04 0.03 -0.04 2.71 2.70 1zzyA1 ASP 26 HB3 -0.06 0.04 0.27 -0.04 2.70 2.90 1zzyA1 PHE 27 H 0.37 0.60 0.33 -0.55 8.34 9.09 1zzyA1 PHE 27 HA 0.13 0.21 0.89 -0.75 4.62 5.09 1zzyA1 PHE 27 HB2 0.04 0.05 0.27 -0.04 3.15 3.47 1zzyA1 PHE 27 HB3 0.02 -0.04 0.03 -0.04 3.06 3.03 1zzyA1 PHE 27 HD2 0.03 0.11 -0.01 -0.04 7.28 7.37 1zzyA1 PHE 27 HE2 0.03 -0.04 -0.14 -0.04 7.38 7.19 1zzyA1 PHE 27 HZ 0.02 0.02 -0.15 -0.04 7.32 7.17 1zzyA1 TRP 28 H 0.16 0.51 0.32 -0.55 7.97 8.41 1zzyA1 TRP 28 HA -0.13 0.15 0.86 -0.75 4.62 4.75 1zzyA1 TRP 28 HB2 -0.15 -0.05 0.07 -0.04 3.23 3.07 1zzyA1 TRP 28 HB3 -0.08 0.06 -0.24 -0.04 3.23 2.93 1zzyA1 TRP 28 HD1 -0.11 0.19 -0.10 -0.04 7.22 7.17 1zzyA1 TRP 28 HE1 -0.12 -0.00 -0.36 -0.04 10.20 9.68 1zzyA1 TRP 28 HE3 -0.15 0.11 -0.30 -0.04 7.59 7.21 1zzyA1 TRP 28 HZ2 -0.03 0.05 -0.09 -0.04 7.44 7.33 1zzyA1 TRP 28 HZ3 -0.08 0.04 -0.15 -0.04 7.13 6.91 1zzyA1 TRP 28 HH2 -0.02 0.04 -0.06 -0.04 7.19 7.11 1zzyA1 ALA 29 H -0.14 0.40 0.21 -0.55 8.40 8.32 1zzyA1 ALA 29 HA -1.04 0.02 0.61 -0.75 4.34 3.17 1zzyA1 ALA 29 HB3 -1.35 0.04 0.02 -0.04 1.41 0.08 1zzyA1 GLU 30 H -0.57 0.16 0.15 -0.55 8.60 7.79 1zzyA1 GLU 30 HA 0.16 0.13 0.39 -0.75 4.29 4.21 1zzyA1 GLU 30 HB2 -0.10 -0.06 0.16 -0.04 2.09 2.05 1zzyA1 GLU 30 HB3 0.06 0.09 -0.05 -0.04 1.99 2.05 1zzyA1 GLU 30 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1zzyA1 GLU 30 HG3 0.06 0.05 0.03 -0.04 2.34 2.44 1zzyA1 TRP 31 H -0.63 0.00 -0.24 -0.55 7.97 6.55 1zzyA1 TRP 31 HA 0.04 0.19 0.53 -0.75 4.62 4.63 1zzyA1 TRP 31 HB2 0.01 0.05 0.08 -0.04 3.23 3.33 1zzyA1 TRP 31 HB3 0.01 0.03 0.05 -0.04 3.23 3.28 1zzyA1 TRP 31 HD1 -0.03 0.02 0.01 -0.04 7.22 7.18 1zzyA1 TRP 31 HE1 -0.06 0.02 -0.01 -0.04 10.20 10.11 1zzyA1 TRP 31 HE3 0.02 0.01 -0.51 -0.04 7.59 7.07 1zzyA1 TRP 31 HZ2 -0.03 0.03 -0.07 -0.04 7.44 7.33 1zzyA1 TRP 31 HZ3 0.01 0.03 -0.06 -0.04 7.13 7.07 1zzyA1 TRP 31 HH2 -0.00 0.04 -0.06 -0.04 7.19 7.13 1zzyA1 CYS 32 H -0.42 0.33 -0.44 -0.55 8.50 7.42 1zzyA1 CYS 32 HA 0.23 0.13 0.63 -0.75 4.58 4.82 1zzyA1 CYS 32 HB2 -0.63 0.02 0.01 -0.04 2.97 2.33 1zzyA1 CYS 32 HB3 -0.32 0.07 0.23 -0.04 2.97 2.90 1zzyA1 GLY 33 H 0.15 0.29 0.23 -0.55 8.43 8.55 1zzyA1 GLY 33 HA2 0.07 0.08 0.34 -0.51 4.01 3.99 1zzyA1 GLY 33 HA3 0.07 0.10 0.37 -0.51 4.01 4.04 1zzyA1 PRO 34 HA 0.02 0.06 0.40 -0.51 4.44 4.41 1zzyA1 PRO 34 HB2 0.04 0.08 0.05 -0.04 2.28 2.40 1zzyA1 PRO 34 HB3 0.02 -0.01 0.13 -0.04 2.02 2.13 1zzyA1 PRO 34 HG2 0.06 0.11 0.11 -0.04 2.03 2.27 1zzyA1 PRO 34 HG3 0.04 0.06 0.11 -0.04 2.03 2.19 1zzyA1 PRO 34 HD2 0.09 0.07 0.07 -0.04 3.68 3.87 1zzyA1 PRO 34 HD3 0.07 0.12 0.20 -0.04 3.65 4.00 1zzyA1 CYS 35 H 0.03 0.18 -0.71 -0.55 8.50 7.45 1zzyA1 CYS 35 HA 0.02 0.05 0.46 -0.75 4.58 4.35 1zzyA1 CYS 35 HB2 0.07 0.38 0.19 -0.04 2.97 3.57 1zzyA1 CYS 35 HB3 0.14 -0.06 0.00 -0.04 2.97 3.01 1zzyA1 LYS 36 H 0.03 0.52 0.13 -0.55 8.42 8.54 1zzyA1 LYS 36 HA -0.07 -0.01 0.44 -0.75 4.32 3.92 1zzyA1 LYS 36 HB2 0.03 0.12 0.16 -0.04 1.87 2.14 1zzyA1 LYS 36 HB3 0.00 -0.03 0.08 -0.04 1.79 1.79 1zzyA1 LYS 36 HG2 0.03 -0.07 0.04 -0.04 1.46 1.43 1zzyA1 LYS 36 HG3 0.09 0.07 0.03 -0.04 1.46 1.61 1zzyA1 LYS 36 HD2 0.07 -0.00 -0.05 -0.04 1.69 1.66 1zzyA1 LYS 36 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 1zzyA1 LYS 36 HE2 0.12 -0.10 0.03 -0.04 2.99 3.00 1zzyA1 LYS 36 HE3 0.14 0.20 0.14 -0.04 2.99 3.42 1zzyA1 MET 37 H -0.01 0.23 -0.69 -0.55 8.47 7.45 1zzyA1 MET 37 HA -0.02 0.08 0.53 -0.75 4.52 4.36 1zzyA1 MET 37 HB2 0.00 -0.01 -0.00 -0.04 2.15 2.11 1zzyA1 MET 37 HB3 -0.01 0.18 0.11 -0.04 2.03 2.27 1zzyA1 MET 37 HG2 -0.01 -0.02 -0.08 -0.04 2.63 2.49 1zzyA1 MET 37 HG3 -0.00 -0.00 0.05 -0.04 2.56 2.56 1zzyA1 MET 37 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 1zzyA1 ILE 38 H -0.04 0.37 -0.08 -0.55 8.25 7.96 1zzyA1 ILE 38 HA -0.04 0.12 0.77 -0.75 4.18 4.27 1zzyA1 ILE 38 HB -0.05 -0.04 0.12 -0.04 1.89 1.88 1zzyA1 ILE 38 HG12 -0.04 0.20 0.19 -0.04 1.49 1.80 1zzyA1 ILE 38 HG13 -0.07 -0.03 -0.27 -0.04 1.21 0.80 1zzyA1 ILE 38 HG23 -0.03 0.07 0.09 -0.04 0.93 1.02 1zzyA1 ILE 38 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1zzyA1 ALA 39 H -0.10 0.25 -0.31 -0.55 8.40 7.70 1zzyA1 ALA 39 HA -0.18 0.02 0.37 -0.75 4.34 3.80 1zzyA1 ALA 39 HB3 -0.22 0.04 0.04 -0.04 1.41 1.23 1zzyA1 PRO 40 HA -0.06 0.07 0.43 -0.51 4.44 4.38 1zzyA1 PRO 40 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 1zzyA1 PRO 40 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 1zzyA1 PRO 40 HG2 -0.03 0.09 0.06 -0.04 2.03 2.10 1zzyA1 PRO 40 HG3 -0.05 0.02 0.03 -0.04 2.03 1.99 1zzyA1 PRO 40 HD2 -0.05 0.25 -0.30 -0.04 3.68 3.54 1zzyA1 PRO 40 HD3 -0.08 0.19 -0.05 -0.04 3.65 3.68 1zzyA1 ILE 41 H -0.04 0.23 -0.30 -0.55 8.25 7.59 1zzyA1 ILE 41 HA -0.02 0.01 0.38 -0.75 4.18 3.79 1zzyA1 ILE 41 HB -0.04 0.20 0.09 -0.04 1.89 2.11 1zzyA1 ILE 41 HG12 -0.01 -0.08 0.04 -0.04 1.49 1.40 1zzyA1 ILE 41 HG13 -0.03 0.02 0.08 -0.04 1.21 1.25 1zzyA1 ILE 41 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1zzyA1 ILE 41 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1zzyA1 LEU 42 H -0.06 0.44 -0.26 -0.55 8.37 7.94 1zzyA1 LEU 42 HA -0.04 0.03 0.43 -0.75 4.35 4.02 1zzyA1 LEU 42 HB2 -0.10 0.13 0.12 -0.04 1.64 1.75 1zzyA1 LEU 42 HB3 -0.08 0.00 -0.11 -0.04 1.64 1.40 1zzyA1 LEU 42 HG -0.07 0.00 -0.04 -0.04 1.64 1.49 1zzyA1 LEU 42 HD13 -0.06 0.02 -0.10 -0.04 0.93 0.75 1zzyA1 LEU 42 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.64 1zzyA1 ASP 43 H -0.06 0.41 -0.18 -0.55 8.40 8.03 1zzyA1 ASP 43 HA -0.04 0.04 0.41 -0.75 4.63 4.30 1zzyA1 ASP 43 HB2 -0.04 0.19 0.17 -0.04 2.71 3.00 1zzyA1 ASP 43 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.61 1zzyA1 GLU 44 H -0.01 0.34 -0.25 -0.55 8.60 8.14 1zzyA1 GLU 44 HA 0.01 0.09 0.52 -0.75 4.29 4.16 1zzyA1 GLU 44 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 1zzyA1 GLU 44 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1zzyA1 GLU 44 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.26 1zzyA1 GLU 44 HG3 -0.01 0.27 0.07 -0.04 2.34 2.63 1zzyA1 ILE 45 H 0.02 0.49 -0.13 -0.55 8.25 8.08 1zzyA1 ILE 45 HA 0.18 -0.01 0.38 -0.75 4.18 3.98 1zzyA1 ILE 45 HB -0.00 0.07 0.14 -0.04 1.89 2.06 1zzyA1 ILE 45 HG12 0.03 0.21 0.07 -0.04 1.49 1.77 1zzyA1 ILE 45 HG13 -0.02 -0.05 -0.09 -0.04 1.21 1.01 1zzyA1 ILE 45 HG23 -0.08 -0.00 -0.24 -0.04 0.93 0.57 1zzyA1 ILE 45 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.88 1zzyA1 ALA 46 H 0.02 0.44 -0.40 -0.55 8.40 7.92 1zzyA1 ALA 46 HA 0.05 0.05 0.27 -0.75 4.34 3.96 1zzyA1 ALA 46 HB3 0.00 0.05 0.03 -0.04 1.41 1.45 1zzyA1 ASP 47 H 0.04 0.24 -0.52 -0.55 8.40 7.61 1zzyA1 ASP 47 HA 0.02 0.09 0.56 -0.75 4.63 4.55 1zzyA1 ASP 47 HB2 0.01 0.13 0.17 -0.04 2.71 2.99 1zzyA1 ASP 47 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 1zzyA1 GLU 48 H 0.06 0.40 0.00 -0.55 8.60 8.52 1zzyA1 GLU 48 HA -0.07 0.06 0.49 -0.75 4.29 4.02 1zzyA1 GLU 48 HB2 0.05 0.03 0.03 -0.04 2.09 2.16 1zzyA1 GLU 48 HB3 -0.17 -0.04 0.09 -0.04 1.99 1.83 1zzyA1 GLU 48 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1zzyA1 GLU 48 HG3 0.03 0.29 0.10 -0.04 2.34 2.72 1zzyA1 TYR 49 H 0.17 0.36 -0.53 -0.55 8.29 7.73 1zzyA1 TYR 49 HA 0.00 0.18 0.79 -0.75 4.56 4.77 1zzyA1 TYR 49 HB2 0.00 0.15 -0.00 -0.04 3.06 3.17 1zzyA1 TYR 49 HB3 0.01 -0.08 0.04 -0.04 2.98 2.90 1zzyA1 TYR 49 HD2 0.01 0.08 -0.09 -0.04 7.15 7.11 1zzyA1 TYR 49 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.67 1zzyA1 GLN 50 H 0.02 0.27 -0.31 -0.55 8.47 7.90 1zzyA1 GLN 50 HA 0.04 0.13 0.67 -0.75 4.36 4.45 1zzyA1 GLN 50 HB2 0.02 0.16 0.22 -0.04 2.15 2.50 1zzyA1 GLN 50 HB3 0.00 -0.02 0.19 -0.04 2.02 2.15 1zzyA1 GLN 50 HG2 0.01 -0.04 -0.13 -0.04 2.40 2.19 1zzyA1 GLN 50 HG3 0.01 0.00 0.09 -0.04 2.39 2.46 1zzyA1 GLN 50 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.90 1zzyA1 GLN 50 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 1zzyA1 GLY 51 H 0.03 0.24 0.24 -0.55 8.43 8.39 1zzyA1 GLY 51 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1zzyA1 GLY 51 HA3 0.01 0.21 0.84 -0.51 4.01 4.56 1zzyA1 LYS 52 H 0.06 0.29 -0.38 -0.55 8.42 7.84 1zzyA1 LYS 52 HA 0.04 0.19 0.94 -0.75 4.32 4.73 1zzyA1 LYS 52 HB2 0.09 0.00 0.12 -0.04 1.87 2.04 1zzyA1 LYS 52 HB3 0.04 0.00 0.01 -0.04 1.79 1.80 1zzyA1 LYS 52 HG2 0.04 0.00 -0.25 -0.04 1.46 1.21 1zzyA1 LYS 52 HG3 0.16 0.05 -0.15 -0.04 1.46 1.47 1zzyA1 LYS 52 HD2 0.11 -0.02 -0.05 -0.04 1.69 1.69 1zzyA1 LYS 52 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1zzyA1 LYS 52 HE2 -0.14 0.08 0.00 -0.04 2.99 2.90 1zzyA1 LYS 52 HE3 -0.08 -0.05 -0.02 -0.04 2.99 2.80 1zzyA1 LEU 53 H 0.06 0.13 0.09 -0.55 8.37 8.10 1zzyA1 LEU 53 HA 0.03 0.16 0.62 -0.75 4.35 4.40 1zzyA1 LEU 53 HB2 0.04 0.11 -0.15 -0.04 1.64 1.60 1zzyA1 LEU 53 HB3 0.11 0.12 -0.03 -0.04 1.64 1.79 1zzyA1 LEU 53 HG -0.01 -0.06 -0.45 -0.04 1.64 1.08 1zzyA1 LEU 53 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1zzyA1 LEU 53 HD23 -0.17 -0.02 -0.16 -0.04 0.89 0.50 1zzyA1 THR 54 H 0.01 0.57 0.32 -0.55 8.28 8.63 1zzyA1 THR 54 HA 0.00 0.18 0.96 -0.75 4.39 4.78 1zzyA1 THR 54 HB -0.02 0.00 0.14 -0.04 4.32 4.40 1zzyA1 THR 54 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.10 1zzyA1 VAL 55 H -0.01 0.26 0.20 -0.55 8.24 8.15 1zzyA1 VAL 55 HA -0.02 0.19 1.03 -0.75 4.13 4.58 1zzyA1 VAL 55 HB -0.02 -0.01 0.11 -0.04 2.12 2.15 1zzyA1 VAL 55 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.80 1zzyA1 VAL 55 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 1zzyA1 ALA 56 H -0.04 0.69 0.41 -0.55 8.40 8.92 1zzyA1 ALA 56 HA -0.04 0.26 0.89 -0.75 4.34 4.69 1zzyA1 ALA 56 HB3 -0.07 -0.02 -0.08 -0.04 1.41 1.19 1zzyA1 LYS 57 H -0.05 0.56 0.32 -0.55 8.42 8.70 1zzyA1 LYS 57 HA -0.04 0.14 0.98 -0.75 4.32 4.65 1zzyA1 LYS 57 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.86 1zzyA1 LYS 57 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.68 1zzyA1 LYS 57 HG2 -0.11 0.17 -0.29 -0.04 1.46 1.20 1zzyA1 LYS 57 HG3 -0.10 0.03 -0.38 -0.04 1.46 0.98 1zzyA1 LYS 57 HD2 -0.41 -0.04 -0.08 -0.04 1.69 1.12 1zzyA1 LYS 57 HD3 -0.22 0.01 -0.12 -0.04 1.68 1.31 1zzyA1 LYS 57 HE2 -0.20 0.05 -0.09 -0.04 2.99 2.70 1zzyA1 LYS 57 HE3 -0.42 -0.04 -0.09 -0.04 2.99 2.39 1zzyA1 LEU 58 H 0.01 0.72 0.27 -0.55 8.37 8.83 1zzyA1 LEU 58 HA -0.08 0.27 0.96 -0.75 4.35 4.74 1zzyA1 LEU 58 HB2 -0.17 -0.02 -0.20 -0.04 1.64 1.21 1zzyA1 LEU 58 HB3 -0.42 -0.02 0.02 -0.04 1.64 1.18 1zzyA1 LEU 58 HG -0.07 0.07 -0.13 -0.04 1.64 1.47 1zzyA1 LEU 58 HD13 -0.02 -0.03 -0.22 -0.04 0.93 0.62 1zzyA1 LEU 58 HD23 -0.02 0.01 -0.45 -0.04 0.89 0.38 1zzyA1 ASN 59 H -0.15 0.26 0.11 -0.55 8.53 8.21 1zzyA1 ASN 59 HA -1.16 0.17 0.61 -0.75 4.76 3.63 1zzyA1 ASN 59 HB2 -0.37 0.10 0.08 -0.04 2.88 2.65 1zzyA1 ASN 59 HB3 -0.27 -0.01 0.19 -0.04 2.79 2.66 1zzyA1 ASN 59 HD21 -0.76 -0.08 0.03 -0.04 7.03 6.18 1zzyA1 ASN 59 HD22 -0.90 0.12 -0.02 -0.04 7.74 6.90 1zzyA1 ILE 60 H -0.39 0.70 0.36 -0.55 8.25 8.38 1zzyA1 ILE 60 HA -0.05 0.22 0.29 -0.75 4.18 3.88 1zzyA1 ILE 60 HB 0.02 0.04 -0.05 -0.04 1.89 1.86 1zzyA1 ILE 60 HG12 -0.27 0.20 0.03 -0.04 1.49 1.41 1zzyA1 ILE 60 HG13 -0.07 -0.06 -0.10 -0.04 1.21 0.94 1zzyA1 ILE 60 HG23 0.10 0.03 -0.02 -0.04 0.93 1.00 1zzyA1 ILE 60 HD13 0.06 0.01 -0.15 -0.04 0.88 0.75 1zzyA1 ASP 61 H -0.25 0.03 -0.06 -0.55 8.40 7.57 1zzyA1 ASP 61 HA 0.02 0.14 0.37 -0.75 4.63 4.42 1zzyA1 ASP 61 HB2 -0.16 -0.12 0.10 -0.04 2.71 2.50 1zzyA1 ASP 61 HB3 -0.00 0.10 -0.03 -0.04 2.70 2.73 1zzyA1 GLN 62 H -0.16 0.00 -0.25 -0.55 8.47 7.52 1zzyA1 GLN 62 HA -0.03 0.15 0.60 -0.75 4.36 4.34 1zzyA1 GLN 62 HB2 -0.07 0.04 0.03 -0.04 2.15 2.11 1zzyA1 GLN 62 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1zzyA1 GLN 62 HG2 -0.05 0.04 -0.02 -0.04 2.40 2.33 1zzyA1 GLN 62 HG3 -0.15 -0.15 0.03 -0.04 2.39 2.08 1zzyA1 GLN 62 HE21 0.04 0.04 0.01 -0.04 6.97 7.02 1zzyA1 GLN 62 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1zzyA1 ASN 63 H -0.08 0.26 -0.38 -0.55 8.53 7.79 1zzyA1 ASN 63 HA -0.01 0.14 0.86 -0.75 4.76 4.99 1zzyA1 ASN 63 HB2 -0.05 0.09 0.14 -0.04 2.88 3.02 1zzyA1 ASN 63 HB3 -0.02 -0.20 0.15 -0.04 2.79 2.68 1zzyA1 ASN 63 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 1zzyA1 ASN 63 HD22 -0.00 0.04 0.13 -0.04 7.74 7.87 1zzyA1 PRO 64 HA 0.01 0.09 0.55 -0.51 4.44 4.58 1zzyA1 PRO 64 HB2 0.01 -0.01 0.15 -0.04 2.28 2.39 1zzyA1 PRO 64 HB3 0.01 0.09 0.11 -0.04 2.02 2.20 1zzyA1 PRO 64 HG2 0.00 -0.02 -0.07 -0.04 2.03 1.90 1zzyA1 PRO 64 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 1zzyA1 PRO 64 HD2 -0.00 0.08 -0.04 -0.04 3.68 3.67 1zzyA1 PRO 64 HD3 -0.01 0.26 -0.43 -0.04 3.65 3.43 1zzyA1 GLY 65 H -0.00 -0.01 -0.45 -0.55 8.43 7.43 1zzyA1 GLY 65 HA2 -0.01 0.28 0.87 -0.51 4.01 4.64 1zzyA1 GLY 65 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75 1zzyA1 THR 66 H -0.02 0.06 0.03 -0.55 8.28 7.80 1zzyA1 THR 66 HA -0.07 0.12 0.39 -0.75 4.39 4.08 1zzyA1 THR 66 HB -0.06 0.01 0.02 -0.04 4.32 4.25 1zzyA1 THR 66 HG23 -0.74 0.02 -0.18 -0.04 1.22 0.27 1zzyA1 ALA 67 H 0.09 0.10 -0.16 -0.55 8.40 7.88 1zzyA1 ALA 67 HA -0.06 0.03 0.26 -0.75 4.34 3.81 1zzyA1 ALA 67 HB3 0.03 0.03 -0.03 -0.04 1.41 1.39 1zzyA1 PRO 68 HA -0.03 0.07 0.36 -0.51 4.44 4.33 1zzyA1 PRO 68 HB2 -0.03 0.07 0.01 -0.04 2.28 2.30 1zzyA1 PRO 68 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1zzyA1 PRO 68 HG2 -0.01 0.13 0.04 -0.04 2.03 2.15 1zzyA1 PRO 68 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.98 1zzyA1 PRO 68 HD2 -0.00 0.38 -0.57 -0.04 3.68 3.45 1zzyA1 PRO 68 HD3 0.01 -0.03 -0.18 -0.04 3.65 3.41 1zzyA1 LYS 69 H -0.05 0.31 -0.22 -0.55 8.42 7.91 1zzyA1 LYS 69 HA -0.13 0.03 0.40 -0.75 4.32 3.87 1zzyA1 LYS 69 HB2 -0.19 0.13 0.11 -0.04 1.87 1.88 1zzyA1 LYS 69 HB3 -0.37 -0.02 0.04 -0.04 1.79 1.39 1zzyA1 LYS 69 HG2 -0.10 -0.02 0.05 -0.04 1.46 1.35 1zzyA1 LYS 69 HG3 -0.08 0.06 0.06 -0.04 1.46 1.46 1zzyA1 LYS 69 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.57 1zzyA1 LYS 69 HD3 -0.07 -0.03 -0.00 -0.04 1.68 1.53 1zzyA1 LYS 69 HE2 -0.19 0.03 -0.01 -0.04 2.99 2.78 1zzyA1 LYS 69 HE3 -0.09 0.00 0.01 -0.04 2.99 2.88 1zzyA1 TYR 70 H 0.02 0.37 -0.47 -0.55 8.29 7.67 1zzyA1 TYR 70 HA 0.00 0.21 0.87 -0.75 4.56 4.89 1zzyA1 TYR 70 HB2 -0.10 0.02 0.05 -0.04 3.06 2.99 1zzyA1 TYR 70 HB3 -0.03 -0.04 0.14 -0.04 2.98 3.01 1zzyA1 TYR 70 HD2 0.05 0.09 -0.06 -0.04 7.15 7.18 1zzyA1 TYR 70 HE2 0.13 -0.04 -0.07 -0.04 6.85 6.83 1zzyA1 GLY 71 H -0.04 0.51 -0.31 -0.55 8.43 8.05 1zzyA1 GLY 71 HA2 -0.03 0.04 0.24 -0.51 4.01 3.76 1zzyA1 GLY 71 HA3 -0.01 -0.00 0.28 -0.51 4.01 3.76 1zzyA1 ILE 72 H -0.07 0.28 -0.44 -0.55 8.25 7.47 1zzyA1 ILE 72 HA -0.11 0.01 0.46 -0.75 4.18 3.79 1zzyA1 ILE 72 HB -0.21 -0.02 -0.01 -0.04 1.89 1.61 1zzyA1 ILE 72 HG12 -0.35 -0.00 -0.05 -0.04 1.49 1.05 1zzyA1 ILE 72 HG13 -0.23 0.16 -0.13 -0.04 1.21 0.97 1zzyA1 ILE 72 HG23 -0.21 -0.02 -0.16 -0.04 0.93 0.50 1zzyA1 ILE 72 HD13 -1.44 -0.04 -0.04 -0.04 0.88 -0.69 1zzyA1 ARG 73 H -0.04 0.15 0.22 -0.55 8.46 8.24 1zzyA1 ARG 73 HA -0.01 0.17 0.68 -0.75 4.34 4.42 1zzyA1 ARG 73 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.84 1zzyA1 ARG 73 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.81 1zzyA1 ARG 73 HG2 -0.02 0.19 0.10 -0.04 1.67 1.89 1zzyA1 ARG 73 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1zzyA1 ARG 73 HD2 -0.02 0.01 -0.52 -0.04 3.22 2.65 1zzyA1 ARG 73 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 1zzyA1 GLY 74 H -0.02 0.18 -0.01 -0.55 8.43 8.04 1zzyA1 GLY 74 HA2 0.07 0.06 0.34 -0.51 4.01 3.97 1zzyA1 GLY 74 HA3 0.04 0.08 0.29 -0.51 4.01 3.91 1zzyA1 ILE 75 H 0.10 0.20 0.13 -0.55 8.25 8.13 1zzyA1 ILE 75 HA 0.04 0.18 0.67 -0.75 4.18 4.32 1zzyA1 ILE 75 HB 0.03 0.06 0.13 -0.04 1.89 2.07 1zzyA1 ILE 75 HG12 0.11 -0.00 -0.02 -0.04 1.49 1.54 1zzyA1 ILE 75 HG13 0.01 0.01 -0.10 -0.04 1.21 1.08 1zzyA1 ILE 75 HG23 0.05 -0.01 -0.31 -0.04 0.93 0.62 1zzyA1 ILE 75 HD13 -0.53 -0.03 -0.14 -0.04 0.88 0.13 1zzyA1 PRO 76 HA 0.07 0.25 0.50 -0.51 4.44 4.75 1zzyA1 PRO 76 HB2 0.02 0.12 -0.10 -0.04 2.28 2.29 1zzyA1 PRO 76 HB3 0.04 -0.06 0.02 -0.04 2.02 1.97 1zzyA1 PRO 76 HG2 0.01 -0.02 -0.24 -0.04 2.03 1.74 1zzyA1 PRO 76 HG3 0.01 0.06 -0.30 -0.04 2.03 1.76 1zzyA1 PRO 76 HD2 0.03 0.10 0.23 -0.04 3.68 4.01 1zzyA1 PRO 76 HD3 0.04 -0.05 0.12 -0.04 3.65 3.72 1zzyA1 THR 77 H 0.11 0.34 0.32 -0.55 8.28 8.50 1zzyA1 THR 77 HA -0.00 0.21 0.92 -0.75 4.39 4.77 1zzyA1 THR 77 HB -0.02 0.12 0.07 -0.04 4.32 4.45 1zzyA1 THR 77 HG23 -0.02 -0.06 0.11 -0.04 1.22 1.20 1zzyA1 LEU 78 H -0.03 0.82 0.39 -0.55 8.37 9.01 1zzyA1 LEU 78 HA 0.14 0.34 1.19 -0.75 4.35 5.27 1zzyA1 LEU 78 HB2 -0.13 -0.01 0.09 -0.04 1.64 1.55 1zzyA1 LEU 78 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.55 1zzyA1 LEU 78 HG -0.05 -0.02 -0.19 -0.04 1.64 1.34 1zzyA1 LEU 78 HD13 -0.12 -0.00 -0.12 -0.04 0.93 0.64 1zzyA1 LEU 78 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 1zzyA1 LEU 79 H 0.19 0.52 0.35 -0.55 8.37 8.88 1zzyA1 LEU 79 HA -0.01 0.28 1.14 -0.75 4.35 5.00 1zzyA1 LEU 79 HB2 0.21 -0.07 0.13 -0.04 1.64 1.87 1zzyA1 LEU 79 HB3 -0.39 0.01 -0.04 -0.04 1.64 1.19 1zzyA1 LEU 79 HG 0.08 -0.04 -0.17 -0.04 1.64 1.46 1zzyA1 LEU 79 HD13 -0.08 0.00 -0.06 -0.04 0.93 0.75 1zzyA1 LEU 79 HD23 -0.07 0.04 -0.05 -0.04 0.89 0.76 1zzyA1 LEU 80 H -0.03 0.71 0.34 -0.55 8.37 8.84 1zzyA1 LEU 80 HA 0.07 0.24 1.01 -0.75 4.35 4.91 1zzyA1 LEU 80 HB2 0.16 -0.02 -0.01 -0.04 1.64 1.72 1zzyA1 LEU 80 HB3 0.03 -0.12 0.26 -0.04 1.64 1.78 1zzyA1 LEU 80 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 1zzyA1 LEU 80 HD13 0.04 0.05 -0.11 -0.04 0.93 0.87 1zzyA1 LEU 80 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 1zzyA1 PHE 81 H 0.23 0.67 0.36 -0.55 8.34 9.05 1zzyA1 PHE 81 HA 0.02 0.12 0.65 -0.75 4.62 4.65 1zzyA1 PHE 81 HB2 -0.05 0.03 0.10 -0.04 3.15 3.19 1zzyA1 PHE 81 HB3 -0.03 -0.01 -0.13 -0.04 3.06 2.85 1zzyA1 PHE 81 HD2 0.01 0.04 -0.30 -0.04 7.28 6.99 1zzyA1 PHE 81 HE2 0.12 0.00 -0.13 -0.04 7.38 7.33 1zzyA1 PHE 81 HZ -0.86 0.00 -0.12 -0.04 7.32 6.30 1zzyA1 LYS 82 H 0.14 0.77 0.32 -0.55 8.42 9.10 1zzyA1 LYS 82 HA 0.06 0.16 0.83 -0.75 4.32 4.62 1zzyA1 LYS 82 HB2 0.02 0.02 -0.15 -0.04 1.87 1.72 1zzyA1 LYS 82 HB3 0.03 0.04 0.12 -0.04 1.79 1.94 1zzyA1 LYS 82 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 1zzyA1 LYS 82 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 1zzyA1 LYS 82 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1zzyA1 LYS 82 HD3 0.02 0.01 0.06 -0.04 1.68 1.72 1zzyA1 LYS 82 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1zzyA1 LYS 82 HE3 -0.01 0.07 0.06 -0.04 2.99 3.07 1zzyA1 ASN 83 H 0.04 0.26 0.16 -0.55 8.53 8.45 1zzyA1 ASN 83 HA 0.03 0.07 0.37 -0.75 4.76 4.48 1zzyA1 ASN 83 HB2 0.04 0.17 -0.06 -0.04 2.88 2.99 1zzyA1 ASN 83 HB3 0.03 -0.00 0.21 -0.04 2.79 2.99 1zzyA1 ASN 83 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1zzyA1 ASN 83 HD22 0.02 0.03 -0.07 -0.04 7.74 7.68 1zzyA1 GLY 84 H 0.10 -0.01 -0.40 -0.55 8.43 7.57 1zzyA1 GLY 84 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 1zzyA1 GLY 84 HA3 0.07 0.23 0.79 -0.51 4.01 4.59 1zzyA1 GLU 85 H 0.19 0.33 -0.12 -0.55 8.60 8.45 1zzyA1 GLU 85 HA 0.33 0.09 0.75 -0.75 4.29 4.70 1zzyA1 GLU 85 HB2 0.09 0.09 -0.06 -0.04 2.09 2.17 1zzyA1 GLU 85 HB3 0.10 0.01 -0.01 -0.04 1.99 2.05 1zzyA1 GLU 85 HG2 0.14 -0.04 0.02 -0.04 2.34 2.42 1zzyA1 GLU 85 HG3 0.12 0.10 -0.66 -0.04 2.34 1.86 1zzyA1 VAL 86 H 0.07 0.13 0.11 -0.55 8.24 7.99 1zzyA1 VAL 86 HA -0.48 0.03 0.40 -0.75 4.13 3.32 1zzyA1 VAL 86 HB -0.05 0.01 0.11 -0.04 2.12 2.15 1zzyA1 VAL 86 HG13 -0.15 0.00 -0.25 -0.04 0.97 0.53 1zzyA1 VAL 86 HG23 -0.40 -0.00 -0.01 -0.04 0.95 0.49 1zzyA1 ALA 87 H -0.12 0.86 0.58 -0.55 8.40 9.17 1zzyA1 ALA 87 HA -0.03 0.12 0.80 -0.75 4.34 4.48 1zzyA1 ALA 87 HB3 -0.03 0.01 0.09 -0.04 1.41 1.43 1zzyA1 ALA 88 H -0.05 0.22 0.31 -0.55 8.40 8.33 1zzyA1 ALA 88 HA 0.01 0.11 0.59 -0.75 4.34 4.30 1zzyA1 ALA 88 HB3 -0.08 0.04 -0.04 -0.04 1.41 1.29 1zzyA1 THR 89 H 0.14 0.24 0.21 -0.55 8.28 8.33 1zzyA1 THR 89 HA 0.06 0.31 1.14 -0.75 4.39 5.15 1zzyA1 THR 89 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 1zzyA1 THR 89 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 1zzyA1 LYS 90 H -0.05 0.48 0.27 -0.55 8.42 8.57 1zzyA1 LYS 90 HA -0.11 0.10 0.75 -0.75 4.32 4.31 1zzyA1 LYS 90 HB2 -0.98 0.08 -0.21 -0.04 1.87 0.72 1zzyA1 LYS 90 HB3 -0.46 -0.04 0.05 -0.04 1.79 1.30 1zzyA1 LYS 90 HG2 -0.57 -0.04 -0.14 -0.04 1.46 0.67 1zzyA1 LYS 90 HG3 -0.25 0.04 -0.35 -0.04 1.46 0.87 1zzyA1 LYS 90 HD2 -0.16 -0.01 -0.12 -0.04 1.69 1.35 1zzyA1 LYS 90 HD3 -0.14 -0.02 0.05 -0.04 1.68 1.53 1zzyA1 LYS 90 HE2 -0.25 0.11 0.05 -0.04 2.99 2.87 1zzyA1 LYS 90 HE3 -0.42 -0.03 -0.05 -0.04 2.99 2.44 1zzyA1 VAL 91 H -0.05 0.20 0.14 -0.55 8.24 7.98 1zzyA1 VAL 91 HA -0.03 0.17 1.17 -0.75 4.13 4.68 1zzyA1 VAL 91 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1zzyA1 VAL 91 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.83 1zzyA1 VAL 91 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.81 1zzyA1 GLY 92 H -0.01 0.61 0.19 -0.55 8.43 8.67 1zzyA1 GLY 92 HA2 0.00 -0.04 0.32 -0.51 4.01 3.79 1zzyA1 GLY 92 HA3 -0.01 0.17 0.74 -0.51 4.01 4.40 1zzyA1 ALA 93 H -0.00 0.05 0.14 -0.55 8.40 8.04 1zzyA1 ALA 93 HA -0.02 0.10 0.52 -0.75 4.34 4.18 1zzyA1 ALA 93 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1zzyA1 LEU 94 H -0.03 0.28 0.17 -0.55 8.37 8.24 1zzyA1 LEU 94 HA -0.02 0.07 0.51 -0.75 4.35 4.15 1zzyA1 LEU 94 HB2 -0.04 -0.12 0.02 -0.04 1.64 1.46 1zzyA1 LEU 94 HB3 -0.06 0.20 -0.35 -0.04 1.64 1.38 1zzyA1 LEU 94 HG -0.05 0.10 -0.28 -0.04 1.64 1.37 1zzyA1 LEU 94 HD13 -0.14 -0.01 -0.31 -0.04 0.93 0.42 1zzyA1 LEU 94 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.67 1zzyA1 SER 95 H -0.01 0.09 0.11 -0.55 8.46 8.10 1zzyA1 SER 95 HA -0.01 0.21 0.53 -0.75 4.49 4.47 1zzyA1 SER 95 HB2 0.00 -0.06 0.20 -0.04 3.95 4.05 1zzyA1 SER 95 HB3 -0.00 0.12 0.12 -0.04 3.93 4.12 1zzyA1 LYS 96 H 0.00 0.18 0.17 -0.55 8.42 8.22 1zzyA1 LYS 96 HA 0.01 0.15 0.42 -0.75 4.32 4.14 1zzyA1 LYS 96 HB2 0.01 -0.01 0.20 -0.04 1.87 2.03 1zzyA1 LYS 96 HB3 0.02 0.04 0.03 -0.04 1.79 1.83 1zzyA1 LYS 96 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 1zzyA1 LYS 96 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1zzyA1 LYS 96 HD2 0.04 -0.00 -0.08 -0.04 1.69 1.61 1zzyA1 LYS 96 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1zzyA1 LYS 96 HE2 0.06 0.04 -0.07 -0.04 2.99 2.98 1zzyA1 LYS 96 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1zzyA1 GLY 97 H 0.02 0.07 -0.06 -0.55 8.43 7.91 1zzyA1 GLY 97 HA2 0.04 0.12 0.34 -0.51 4.01 3.99 1zzyA1 GLY 97 HA3 0.02 0.08 0.26 -0.51 4.01 3.87 1zzyA1 GLN 98 H 0.01 0.01 -0.25 -0.55 8.47 7.70 1zzyA1 GLN 98 HA 0.04 0.08 0.38 -0.75 4.36 4.10 1zzyA1 GLN 98 HB2 -0.01 0.03 0.00 -0.04 2.15 2.14 1zzyA1 GLN 98 HB3 0.00 0.10 0.01 -0.04 2.02 2.10 1zzyA1 GLN 98 HG2 0.02 0.07 0.02 -0.04 2.40 2.46 1zzyA1 GLN 98 HG3 0.01 -0.14 0.06 -0.04 2.39 2.27 1zzyA1 GLN 98 HE21 0.00 0.06 0.02 -0.04 6.97 7.01 1zzyA1 GLN 98 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1zzyA1 LEU 99 H 0.01 0.37 -0.43 -0.55 8.37 7.77 1zzyA1 LEU 99 HA -0.01 0.07 0.41 -0.75 4.35 4.07 1zzyA1 LEU 99 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.59 1zzyA1 LEU 99 HB3 0.00 0.10 0.09 -0.04 1.64 1.79 1zzyA1 LEU 99 HG -0.04 0.01 -0.20 -0.04 1.64 1.36 1zzyA1 LEU 99 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1zzyA1 LEU 99 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.66 1zzyA1 LYS 100 H 0.06 0.47 -0.05 -0.55 8.42 8.35 1zzyA1 LYS 100 HA 0.11 0.06 0.37 -0.75 4.32 4.10 1zzyA1 LYS 100 HB2 0.09 0.03 0.11 -0.04 1.87 2.06 1zzyA1 LYS 100 HB3 0.16 -0.00 0.00 -0.04 1.79 1.91 1zzyA1 LYS 100 HG2 0.17 -0.02 -0.00 -0.04 1.46 1.57 1zzyA1 LYS 100 HG3 0.08 0.15 -0.01 -0.04 1.46 1.64 1zzyA1 LYS 100 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 1zzyA1 LYS 100 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.63 1zzyA1 LYS 100 HE2 0.17 -0.00 -0.03 -0.04 2.99 3.08 1zzyA1 LYS 100 HE3 0.30 0.02 -0.04 -0.04 2.99 3.23 1zzyA1 GLU 101 H 0.08 0.55 -0.10 -0.55 8.60 8.58 1zzyA1 GLU 101 HA 0.06 0.02 0.39 -0.75 4.29 4.01 1zzyA1 GLU 101 HB2 0.07 0.04 0.09 -0.04 2.09 2.25 1zzyA1 GLU 101 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 1zzyA1 GLU 101 HG2 0.04 -0.02 0.00 -0.04 2.34 2.33 1zzyA1 GLU 101 HG3 0.05 0.12 0.07 -0.04 2.34 2.54 1zzyA1 PHE 102 H 0.19 0.44 -0.27 -0.55 8.34 8.15 1zzyA1 PHE 102 HA -0.01 0.00 0.35 -0.75 4.62 4.21 1zzyA1 PHE 102 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.19 1zzyA1 PHE 102 HB3 -0.03 0.12 0.14 -0.04 3.06 3.25 1zzyA1 PHE 102 HD2 -0.04 0.01 -0.18 -0.04 7.28 7.04 1zzyA1 PHE 102 HE2 -0.03 0.05 -0.14 -0.04 7.38 7.21 1zzyA1 PHE 102 HZ -0.03 -0.09 -0.46 -0.04 7.32 6.70 1zzyA1 LEU 103 H 0.14 0.59 -0.20 -0.55 8.37 8.36 1zzyA1 LEU 103 HA -0.05 0.02 0.37 -0.75 4.35 3.95 1zzyA1 LEU 103 HB2 -0.10 0.13 0.13 -0.04 1.64 1.76 1zzyA1 LEU 103 HB3 -0.28 0.01 -0.08 -0.04 1.64 1.24 1zzyA1 LEU 103 HG -0.27 0.02 -0.08 -0.04 1.64 1.27 1zzyA1 LEU 103 HD13 0.11 -0.00 -0.13 -0.04 0.93 0.88 1zzyA1 LEU 103 HD23 -0.61 -0.01 -0.13 -0.04 0.89 0.09 1zzyA1 ASP 104 H 0.07 0.83 0.02 -0.55 8.40 8.77 1zzyA1 ASP 104 HA 0.10 0.02 0.37 -0.75 4.63 4.36 1zzyA1 ASP 104 HB2 0.05 0.04 0.12 -0.04 2.71 2.88 1zzyA1 ASP 104 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.65 1zzyA1 ALA 105 H -0.04 0.52 -0.24 -0.55 8.40 8.10 1zzyA1 ALA 105 HA -0.04 0.02 0.48 -0.75 4.34 4.05 1zzyA1 ALA 105 HB3 -0.08 0.00 0.08 -0.04 1.41 1.37 1zzyA1 ASN 106 H -0.19 0.40 -0.23 -0.55 8.53 7.96 1zzyA1 ASN 106 HA -0.13 0.20 0.95 -0.75 4.76 5.02 1zzyA1 ASN 106 HB2 -0.41 0.08 0.05 -0.04 2.88 2.56 1zzyA1 ASN 106 HB3 -0.21 -0.05 0.09 -0.04 2.79 2.58 1zzyA1 ASN 106 HD21 -0.64 -0.08 -0.02 -0.04 7.03 6.25 1zzyA1 ASN 106 HD22 -1.46 0.10 -0.02 -0.04 7.74 6.33 1zzyA1 LEU 107 H -0.05 0.28 -0.25 -0.55 8.37 7.80 1zzyA1 LEU 107 HA -0.02 0.15 0.83 -0.75 4.35 4.54 1zzyA1 LEU 107 HB2 0.03 0.07 0.08 -0.04 1.64 1.78 1zzyA1 LEU 107 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 1zzyA1 LEU 107 HG -0.05 0.05 -0.05 -0.04 1.64 1.55 1zzyA1 LEU 107 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.78 1zzyA1 LEU 107 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 1zzyA1 ALA 108 H -0.02 0.21 -0.24 -0.55 8.40 7.81 1zzyA1 ALA 108 HA 0.00 0.11 0.34 -0.75 4.34 4.03 1zzyA1 ALA 108 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44