============================================================================= 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. TRP 6 1.040 21.680 26.730 -1.268 -99.200 -91.000 TRP6 6 1.020 20.392 26.870 -3.246 -99.200 -91.000 PHE 33 1.000 20.017 13.294 19.857 -99.200 -91.000 TRP 42 1.040 12.829 5.505 30.716 -99.200 -91.000 TRP6 42 1.020 10.912 4.542 29.720 -99.200 -91.000 PHE 53 1.000 0.284 5.906 16.799 -99.200 -91.000 TYR 59 0.840 15.926 8.875 29.059 -99.200 -91.000 HIS 69 0.900 27.037 27.478 20.484 -99.200 -91.000 PHE 99 1.000 11.867 34.745 5.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b7zA1 PRO 1 HA 0.03 -0.06 0.14 -0.51 4.44 4.05 2b7zA1 PRO 1 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 2b7zA1 PRO 1 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 2b7zA1 PRO 1 HG2 0.03 -0.01 -0.16 -0.04 2.03 1.85 2b7zA1 PRO 1 HG3 0.04 -0.02 -0.01 -0.04 2.03 2.00 2b7zA1 PRO 1 HD2 0.03 -0.00 -0.00 -0.04 3.68 3.66 2b7zA1 PRO 1 HD3 0.07 0.01 0.03 -0.04 3.65 3.72 2b7zA1 GLN 2 H 0.03 0.11 0.11 -0.55 8.47 8.17 2b7zA1 GLN 2 HA 0.02 0.21 0.95 -0.75 4.36 4.79 2b7zA1 GLN 2 HB2 0.03 0.04 0.02 -0.04 2.15 2.19 2b7zA1 GLN 2 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 2b7zA1 GLN 2 HG2 0.05 -0.06 -0.30 -0.04 2.40 2.04 2b7zA1 GLN 2 HG3 0.04 0.03 -0.09 -0.04 2.39 2.33 2b7zA1 GLN 2 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.93 2b7zA1 GLN 2 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.61 2b7zA1 ILE 3 H 0.03 0.25 0.13 -0.55 8.25 8.10 2b7zA1 ILE 3 HA 0.04 0.13 1.02 -0.75 4.18 4.62 2b7zA1 ILE 3 HB 0.01 -0.01 0.12 -0.04 1.89 1.98 2b7zA1 ILE 3 HG12 0.03 0.04 -0.18 -0.04 1.49 1.33 2b7zA1 ILE 3 HG13 0.02 -0.04 -0.49 -0.04 1.21 0.66 2b7zA1 ILE 3 HG23 0.02 0.04 -0.06 -0.04 0.93 0.90 2b7zA1 ILE 3 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 2b7zA1 THR 4 H 0.09 0.11 0.14 -0.55 8.28 8.08 2b7zA1 THR 4 HA 0.06 0.13 0.60 -0.75 4.39 4.44 2b7zA1 THR 4 HB 0.36 -0.08 0.15 -0.04 4.32 4.70 2b7zA1 THR 4 HG23 0.17 0.02 0.01 -0.04 1.22 1.38 2b7zA1 LEU 5 H -0.16 0.11 0.15 -0.55 8.37 7.93 2b7zA1 LEU 5 HA -0.05 0.40 0.98 -0.75 4.35 4.92 2b7zA1 LEU 5 HB2 -0.28 -0.03 0.12 -0.04 1.64 1.40 2b7zA1 LEU 5 HB3 -0.17 0.02 0.19 -0.04 1.64 1.64 2b7zA1 LEU 5 HG -0.08 -0.01 -0.07 -0.04 1.64 1.44 2b7zA1 LEU 5 HD13 -0.12 -0.01 0.03 -0.04 0.93 0.80 2b7zA1 LEU 5 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.80 2b7zA1 TRP 6 H 0.20 0.07 -0.18 -0.55 7.97 7.51 2b7zA1 TRP 6 HA -0.01 0.10 0.45 -0.75 4.62 4.41 2b7zA1 TRP 6 HB2 -0.00 0.00 0.02 -0.04 3.23 3.21 2b7zA1 TRP 6 HB3 -0.00 0.02 0.10 -0.04 3.23 3.31 2b7zA1 TRP 6 HD1 0.00 -0.03 0.02 -0.04 7.22 7.17 2b7zA1 TRP 6 HE1 0.00 0.01 0.02 -0.04 10.20 10.19 2b7zA1 TRP 6 HE3 -0.01 0.02 0.04 -0.04 7.59 7.61 2b7zA1 TRP 6 HZ2 0.00 0.00 0.00 -0.04 7.44 7.40 2b7zA1 TRP 6 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.10 2b7zA1 TRP 6 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 2b7zA1 GLN 7 H 0.10 0.18 -0.38 -0.55 8.47 7.83 2b7zA1 GLN 7 HA 0.06 0.14 0.65 -0.75 4.36 4.45 2b7zA1 GLN 7 HB2 0.07 0.00 -0.07 -0.04 2.15 2.11 2b7zA1 GLN 7 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 2b7zA1 GLN 7 HG2 0.08 0.09 -0.01 -0.04 2.40 2.52 2b7zA1 GLN 7 HG3 0.14 -0.10 -0.42 -0.04 2.39 1.96 2b7zA1 GLN 7 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2b7zA1 GLN 7 HE22 0.04 0.02 0.01 -0.04 7.69 7.71 2b7zA1 ARG 8 H 0.01 0.08 0.09 -0.55 8.46 8.10 2b7zA1 ARG 8 HA -0.02 0.13 0.42 -0.75 4.34 4.11 2b7zA1 ARG 8 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.92 2b7zA1 ARG 8 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.71 2b7zA1 ARG 8 HG2 -0.02 0.04 0.01 -0.04 1.67 1.66 2b7zA1 ARG 8 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.65 2b7zA1 ARG 8 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 2b7zA1 ARG 8 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 2b7zA1 PRO 9 HA 0.01 0.14 0.56 -0.51 4.44 4.64 2b7zA1 PRO 9 HB2 -0.01 -0.08 0.29 -0.04 2.28 2.44 2b7zA1 PRO 9 HB3 -0.01 0.08 0.12 -0.04 2.02 2.18 2b7zA1 PRO 9 HG2 -0.03 0.17 0.19 -0.04 2.03 2.32 2b7zA1 PRO 9 HG3 -0.03 0.07 0.14 -0.04 2.03 2.17 2b7zA1 PRO 9 HD2 -0.03 0.01 0.08 -0.04 3.68 3.71 2b7zA1 PRO 9 HD3 -0.03 0.09 0.24 -0.04 3.65 3.92 2b7zA1 LEU 10 H 0.01 0.38 0.15 -0.55 8.37 8.36 2b7zA1 LEU 10 HA -0.01 0.28 0.78 -0.75 4.35 4.65 2b7zA1 LEU 10 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 2b7zA1 LEU 10 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 2b7zA1 LEU 10 HG -0.00 -0.00 -0.18 -0.04 1.64 1.41 2b7zA1 LEU 10 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2b7zA1 LEU 10 HD23 -0.02 -0.01 -0.25 -0.04 0.89 0.57 2b7zA1 VAL 11 H 0.00 0.59 0.41 -0.55 8.24 8.69 2b7zA1 VAL 11 HA 0.02 0.16 0.81 -0.75 4.13 4.36 2b7zA1 VAL 11 HB 0.03 -0.02 0.08 -0.04 2.12 2.16 2b7zA1 VAL 11 HG13 0.01 0.02 -0.25 -0.04 0.97 0.71 2b7zA1 VAL 11 HG23 0.02 0.01 -0.16 -0.04 0.95 0.77 2b7zA1 THR 12 H 0.03 0.16 0.20 -0.55 8.28 8.12 2b7zA1 THR 12 HA 0.04 0.22 0.88 -0.75 4.39 4.78 2b7zA1 THR 12 HB 0.03 -0.04 0.16 -0.04 4.32 4.44 2b7zA1 THR 12 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 2b7zA1 ILE 13 H 0.06 0.77 0.46 -0.55 8.25 8.99 2b7zA1 ILE 13 HA 0.05 0.26 1.09 -0.75 4.18 4.83 2b7zA1 ILE 13 HB 0.09 0.08 -0.07 -0.04 1.89 1.94 2b7zA1 ILE 13 HG12 0.37 -0.05 -0.26 -0.04 1.49 1.51 2b7zA1 ILE 13 HG13 0.15 -0.02 -0.07 -0.04 1.21 1.23 2b7zA1 ILE 13 HG23 0.10 0.01 -0.35 -0.04 0.93 0.64 2b7zA1 ILE 13 HD13 -0.05 -0.00 -0.62 -0.04 0.88 0.17 2b7zA1 LYS 14 H 0.02 0.56 0.33 -0.55 8.42 8.78 2b7zA1 LYS 14 HA -0.02 0.42 1.08 -0.75 4.32 5.05 2b7zA1 LYS 14 HB2 -0.00 0.00 -0.04 -0.04 1.87 1.79 2b7zA1 LYS 14 HB3 -0.00 -0.07 0.16 -0.04 1.79 1.83 2b7zA1 LYS 14 HG2 -0.03 -0.12 -0.26 -0.04 1.46 1.01 2b7zA1 LYS 14 HG3 -0.02 0.12 -0.16 -0.04 1.46 1.35 2b7zA1 LYS 14 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 2b7zA1 LYS 14 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.53 2b7zA1 LYS 14 HE2 -0.02 -0.07 -0.08 -0.04 2.99 2.77 2b7zA1 LYS 14 HE3 -0.02 0.07 -0.14 -0.04 2.99 2.86 2b7zA1 ILE 15 H -0.09 0.69 0.22 -0.55 8.25 8.53 2b7zA1 ILE 15 HA -0.09 0.18 0.79 -0.75 4.18 4.31 2b7zA1 ILE 15 HB -0.20 -0.01 -0.22 -0.04 1.89 1.42 2b7zA1 ILE 15 HG12 -0.23 -0.01 -0.27 -0.04 1.49 0.94 2b7zA1 ILE 15 HG13 -0.15 0.31 0.07 -0.04 1.21 1.41 2b7zA1 ILE 15 HG23 -0.44 -0.00 -0.16 -0.04 0.93 0.29 2b7zA1 ILE 15 HD13 -0.36 -0.02 -0.18 -0.04 0.88 0.28 2b7zA1 GLY 16 H -0.09 0.29 0.15 -0.55 8.43 8.24 2b7zA1 GLY 16 HA2 -0.08 0.06 0.37 -0.51 4.01 3.85 2b7zA1 GLY 16 HA3 -0.12 0.14 0.42 -0.51 4.01 3.94 2b7zA1 GLY 17 H -0.05 0.02 -0.33 -0.55 8.43 7.53 2b7zA1 GLY 17 HA2 -0.03 -0.03 0.22 -0.51 4.01 3.67 2b7zA1 GLY 17 HA3 -0.03 0.11 0.45 -0.51 4.01 4.02 2b7zA1 GLN 18 H -0.07 0.41 -0.41 -0.55 8.47 7.85 2b7zA1 GLN 18 HA -0.03 0.17 0.92 -0.75 4.36 4.66 2b7zA1 GLN 18 HB2 -0.09 0.06 0.01 -0.04 2.15 2.09 2b7zA1 GLN 18 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 2b7zA1 GLN 18 HG2 -0.04 -0.00 -0.08 -0.04 2.40 2.23 2b7zA1 GLN 18 HG3 -0.06 0.18 -0.24 -0.04 2.39 2.23 2b7zA1 GLN 18 HE21 -0.05 -0.13 0.06 -0.04 6.97 6.80 2b7zA1 GLN 18 HE22 -0.04 0.02 0.04 -0.04 7.69 7.67 2b7zA1 LEU 19 H -0.02 0.17 0.20 -0.55 8.37 8.18 2b7zA1 LEU 19 HA -0.00 0.31 1.12 -0.75 4.35 5.03 2b7zA1 LEU 19 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 2b7zA1 LEU 19 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2b7zA1 LEU 19 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 2b7zA1 LEU 19 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2b7zA1 LEU 19 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.67 2b7zA1 ARG 20 H 0.04 0.70 0.42 -0.55 8.46 9.07 2b7zA1 ARG 20 HA 0.06 0.13 0.83 -0.75 4.34 4.61 2b7zA1 ARG 20 HB2 0.16 -0.01 -0.12 -0.04 1.90 1.90 2b7zA1 ARG 20 HB3 0.27 0.02 -0.06 -0.04 1.80 1.99 2b7zA1 ARG 20 HG2 -0.00 -0.01 -0.54 -0.04 1.67 1.09 2b7zA1 ARG 20 HG3 0.10 -0.05 -0.15 -0.04 1.67 1.52 2b7zA1 ARG 20 HD2 0.11 -0.08 0.09 -0.04 3.22 3.30 2b7zA1 ARG 20 HD3 0.05 0.19 0.24 -0.04 3.22 3.66 2b7zA1 GLU 21 H 0.06 0.17 0.19 -0.55 8.60 8.48 2b7zA1 GLU 21 HA 0.05 0.28 1.06 -0.75 4.29 4.92 2b7zA1 GLU 21 HB2 0.02 -0.03 0.06 -0.04 2.09 2.11 2b7zA1 GLU 21 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2b7zA1 GLU 21 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.20 2b7zA1 GLU 21 HG3 0.02 0.05 -0.09 -0.04 2.34 2.28 2b7zA1 ALA 22 H 0.02 0.64 0.32 -0.55 8.40 8.83 2b7zA1 ALA 22 HA -0.11 0.24 0.86 -0.75 4.34 4.57 2b7zA1 ALA 22 HB3 -0.06 -0.01 -0.27 -0.04 1.41 1.03 2b7zA1 LEU 23 H -0.12 0.56 0.26 -0.55 8.37 8.52 2b7zA1 LEU 23 HA -0.04 0.23 0.79 -0.75 4.35 4.58 2b7zA1 LEU 23 HB2 -0.06 0.06 0.05 -0.04 1.64 1.64 2b7zA1 LEU 23 HB3 -0.07 -0.08 0.08 -0.04 1.64 1.53 2b7zA1 LEU 23 HG -0.04 0.12 -0.17 -0.04 1.64 1.50 2b7zA1 LEU 23 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.60 2b7zA1 LEU 23 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 2b7zA1 LEU 24 H -0.03 0.78 0.29 -0.55 8.37 8.86 2b7zA1 LEU 24 HA -0.03 0.02 0.61 -0.75 4.35 4.20 2b7zA1 LEU 24 HB2 -0.02 0.08 0.27 -0.04 1.64 1.93 2b7zA1 LEU 24 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.56 2b7zA1 LEU 24 HG -0.01 0.06 -0.02 -0.04 1.64 1.62 2b7zA1 LEU 24 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 2b7zA1 LEU 24 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.71 2b7zA1 ASP 25 H -0.03 0.64 0.28 -0.55 8.40 8.74 2b7zA1 ASP 25 HA -0.03 0.12 0.70 -0.75 4.63 4.67 2b7zA1 ASP 25 HB2 -0.05 0.08 -0.08 -0.04 2.71 2.62 2b7zA1 ASP 25 HB3 -0.04 0.05 0.12 -0.04 2.70 2.78 2b7zA1 THR 26 H -0.03 0.28 0.12 -0.55 8.28 8.11 2b7zA1 THR 26 HA -0.01 0.09 0.37 -0.75 4.39 4.09 2b7zA1 THR 26 HB -0.01 0.01 0.05 -0.04 4.32 4.33 2b7zA1 THR 26 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.14 2b7zA1 GLY 27 H -0.03 0.04 -0.35 -0.55 8.43 7.55 2b7zA1 GLY 27 HA2 -0.02 0.15 0.53 -0.51 4.01 4.16 2b7zA1 GLY 27 HA3 -0.02 -0.00 0.26 -0.51 4.01 3.73 2b7zA1 ALA 28 H -0.02 0.45 -0.39 -0.55 8.40 7.89 2b7zA1 ALA 28 HA -0.01 0.15 0.95 -0.75 4.34 4.68 2b7zA1 ALA 28 HB3 -0.02 0.04 0.01 -0.04 1.41 1.40 2b7zA1 ASP 29 H 0.00 0.20 0.17 -0.55 8.40 8.23 2b7zA1 ASP 29 HA 0.00 0.08 0.48 -0.75 4.63 4.43 2b7zA1 ASP 29 HB2 0.01 -0.00 0.08 -0.04 2.71 2.75 2b7zA1 ASP 29 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 2b7zA1 ASP 30 H 0.01 0.08 -0.07 -0.55 8.40 7.88 2b7zA1 ASP 30 HA 0.02 0.19 0.97 -0.75 4.63 5.06 2b7zA1 ASP 30 HB2 0.02 0.02 -0.09 -0.04 2.71 2.62 2b7zA1 ASP 30 HB3 0.04 0.06 0.06 -0.04 2.70 2.82 2b7zA1 THR 31 H 0.05 0.27 0.19 -0.55 8.28 8.24 2b7zA1 THR 31 HA -0.02 0.24 0.91 -0.75 4.39 4.77 2b7zA1 THR 31 HB 0.11 0.15 0.23 -0.04 4.32 4.76 2b7zA1 THR 31 HG23 0.19 0.08 -0.04 -0.04 1.22 1.41 2b7zA1 ILE 32 H -0.12 0.51 0.34 -0.55 8.25 8.43 2b7zA1 ILE 32 HA 0.13 0.34 0.91 -0.75 4.18 4.80 2b7zA1 ILE 32 HB 0.02 -0.02 -0.29 -0.04 1.89 1.56 2b7zA1 ILE 32 HG12 0.01 0.04 -0.40 -0.04 1.49 1.10 2b7zA1 ILE 32 HG13 0.06 -0.00 -0.35 -0.04 1.21 0.87 2b7zA1 ILE 32 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.75 2b7zA1 ILE 32 HD13 0.01 -0.02 -0.31 -0.04 0.88 0.52 2b7zA1 PHE 33 H 0.24 0.67 0.35 -0.55 8.34 9.05 2b7zA1 PHE 33 HA -0.02 0.08 0.96 -0.75 4.62 4.88 2b7zA1 PHE 33 HB2 -0.04 0.07 -0.02 -0.04 3.15 3.12 2b7zA1 PHE 33 HB3 -0.03 -0.04 -0.11 -0.04 3.06 2.83 2b7zA1 PHE 33 HD2 -0.02 0.02 -0.20 -0.04 7.28 7.04 2b7zA1 PHE 33 HE2 -0.01 -0.01 -0.24 -0.04 7.38 7.07 2b7zA1 PHE 33 HZ -0.01 -0.01 -0.26 -0.04 7.32 7.00 2b7zA1 GLU 34 H 0.07 0.09 0.07 -0.55 8.60 8.28 2b7zA1 GLU 34 HA 0.02 0.22 0.55 -0.75 4.29 4.33 2b7zA1 GLU 34 HB2 0.01 0.06 0.10 -0.04 2.09 2.21 2b7zA1 GLU 34 HB3 0.03 -0.12 0.17 -0.04 1.99 2.03 2b7zA1 GLU 34 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.19 2b7zA1 GLU 34 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2b7zA1 GLU 35 H 0.06 0.10 -0.08 -0.55 8.60 8.13 2b7zA1 GLU 35 HA -0.01 0.21 0.78 -0.75 4.29 4.51 2b7zA1 GLU 35 HB2 0.00 -0.07 -0.09 -0.04 2.09 1.90 2b7zA1 GLU 35 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.97 2b7zA1 GLU 35 HG2 -0.01 0.02 -0.13 -0.04 2.34 2.18 2b7zA1 GLU 35 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.19 2b7zA1 ILE 36 H -0.04 0.28 0.00 -0.55 8.25 7.94 2b7zA1 ILE 36 HA -0.07 0.15 0.42 -0.75 4.18 3.93 2b7zA1 ILE 36 HB -0.19 0.08 -0.14 -0.04 1.89 1.61 2b7zA1 ILE 36 HG12 -0.08 -0.10 -0.19 -0.04 1.49 1.08 2b7zA1 ILE 36 HG13 -0.19 0.02 -0.15 -0.04 1.21 0.85 2b7zA1 ILE 36 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.56 2b7zA1 ILE 36 HD13 -0.48 0.01 -0.21 -0.04 0.88 0.15 2b7zA1 SER 37 H -0.09 0.18 0.03 -0.55 8.46 8.04 2b7zA1 SER 37 HA -0.10 0.16 0.87 -0.75 4.49 4.68 2b7zA1 SER 37 HB2 -0.04 0.04 -0.02 -0.04 3.95 3.89 2b7zA1 SER 37 HB3 -0.04 -0.01 0.02 -0.04 3.93 3.86 2b7zA1 LEU 38 H -0.30 0.23 0.06 -0.55 8.37 7.82 2b7zA1 LEU 38 HA -0.21 0.14 0.80 -0.75 4.35 4.33 2b7zA1 LEU 38 HB2 -1.34 0.00 -0.00 -0.04 1.64 0.26 2b7zA1 LEU 38 HB3 -0.49 0.10 0.02 -0.04 1.64 1.22 2b7zA1 LEU 38 HG -0.43 -0.06 -0.28 -0.04 1.64 0.82 2b7zA1 LEU 38 HD13 -0.46 -0.00 -0.12 -0.04 0.93 0.30 2b7zA1 LEU 38 HD23 -0.25 0.02 -0.19 -0.04 0.89 0.43 2b7zA1 PRO 39 HA 0.08 0.11 0.60 -0.51 4.44 4.72 2b7zA1 PRO 39 HB2 0.04 -0.03 0.08 -0.04 2.28 2.33 2b7zA1 PRO 39 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2b7zA1 PRO 39 HG2 0.02 0.05 -0.01 -0.04 2.03 2.05 2b7zA1 PRO 39 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 2b7zA1 PRO 39 HD2 -0.09 0.07 0.22 -0.04 3.68 3.84 2b7zA1 PRO 39 HD3 -0.07 0.18 0.20 -0.04 3.65 3.92 2b7zA1 GLY 40 H 0.12 0.02 0.13 -0.55 8.43 8.16 2b7zA1 GLY 40 HA2 0.10 -0.06 0.37 -0.51 4.01 3.91 2b7zA1 GLY 40 HA3 0.15 0.13 0.48 -0.51 4.01 4.26 2b7zA1 ARG 41 H 0.07 0.04 0.17 -0.55 8.46 8.19 2b7zA1 ARG 41 HA -0.05 0.08 0.54 -0.75 4.34 4.14 2b7zA1 ARG 41 HB2 -0.02 -0.06 0.16 -0.04 1.90 1.94 2b7zA1 ARG 41 HB3 -0.10 0.07 -0.02 -0.04 1.80 1.70 2b7zA1 ARG 41 HG2 -0.15 0.02 0.07 -0.04 1.67 1.56 2b7zA1 ARG 41 HG3 -0.22 0.02 0.11 -0.04 1.67 1.55 2b7zA1 ARG 41 HD2 -0.08 0.01 0.03 -0.04 3.22 3.14 2b7zA1 ARG 41 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 2b7zA1 TRP 42 H -0.59 0.22 0.26 -0.55 7.97 7.31 2b7zA1 TRP 42 HA -0.31 0.27 0.77 -0.75 4.62 4.59 2b7zA1 TRP 42 HB2 -0.61 -0.17 -0.05 -0.04 3.23 2.36 2b7zA1 TRP 42 HB3 -1.60 0.12 -0.24 -0.04 3.23 1.47 2b7zA1 TRP 42 HD1 -0.11 0.25 -0.12 -0.04 7.22 7.21 2b7zA1 TRP 42 HE1 0.00 0.00 -0.02 -0.04 10.20 10.15 2b7zA1 TRP 42 HE3 -0.14 -0.05 -0.46 -0.04 7.59 6.90 2b7zA1 TRP 42 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 2b7zA1 TRP 42 HZ3 -0.04 -0.02 -0.09 -0.04 7.13 6.95 2b7zA1 TRP 42 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 2b7zA1 LYS 43 H 0.14 0.43 0.33 -0.55 8.42 8.77 2b7zA1 LYS 43 HA -0.11 0.21 1.03 -0.75 4.32 4.70 2b7zA1 LYS 43 HB2 0.04 -0.03 0.14 -0.04 1.87 1.97 2b7zA1 LYS 43 HB3 0.02 0.10 0.04 -0.04 1.79 1.91 2b7zA1 LYS 43 HG2 -0.07 0.01 0.03 -0.04 1.46 1.40 2b7zA1 LYS 43 HG3 -0.08 -0.00 -0.35 -0.04 1.46 0.99 2b7zA1 LYS 43 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 2b7zA1 LYS 43 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2b7zA1 LYS 43 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2b7zA1 LYS 43 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.84 2b7zA1 PRO 44 HA 0.34 0.18 0.59 -0.51 4.44 5.04 2b7zA1 PRO 44 HB2 0.09 -0.01 0.08 -0.04 2.28 2.39 2b7zA1 PRO 44 HB3 0.19 0.02 0.10 -0.04 2.02 2.29 2b7zA1 PRO 44 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2b7zA1 PRO 44 HG3 0.31 0.04 0.07 -0.04 2.03 2.42 2b7zA1 PRO 44 HD2 -0.04 0.08 0.25 -0.04 3.68 3.93 2b7zA1 PRO 44 HD3 -0.26 0.19 0.22 -0.04 3.65 3.76 2b7zA1 LYS 45 H 0.11 0.57 0.44 -0.55 8.42 8.99 2b7zA1 LYS 45 HA 0.06 0.08 0.62 -0.75 4.32 4.33 2b7zA1 LYS 45 HB2 0.07 0.12 -0.20 -0.04 1.87 1.82 2b7zA1 LYS 45 HB3 0.07 -0.02 -0.12 -0.04 1.79 1.67 2b7zA1 LYS 45 HG2 0.05 -0.03 -0.32 -0.04 1.46 1.12 2b7zA1 LYS 45 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 2b7zA1 LYS 45 HD2 0.05 0.02 -0.09 -0.04 1.69 1.63 2b7zA1 LYS 45 HD3 0.05 -0.03 -0.16 -0.04 1.68 1.50 2b7zA1 LYS 45 HE2 0.04 -0.03 -0.13 -0.04 2.99 2.83 2b7zA1 LYS 45 HE3 0.03 0.03 -0.05 -0.04 2.99 2.95 2b7zA1 ILE 46 H 0.04 0.22 0.13 -0.55 8.25 8.09 2b7zA1 ILE 46 HA 0.09 0.36 1.13 -0.75 4.18 5.00 2b7zA1 ILE 46 HB 0.02 -0.03 0.09 -0.04 1.89 1.93 2b7zA1 ILE 46 HG12 0.17 -0.00 -0.18 -0.04 1.49 1.44 2b7zA1 ILE 46 HG13 0.10 0.04 -0.23 -0.04 1.21 1.08 2b7zA1 ILE 46 HG23 0.09 -0.00 -0.25 -0.04 0.93 0.72 2b7zA1 ILE 46 HD13 0.05 -0.00 -0.10 -0.04 0.88 0.78 2b7zA1 ILE 47 H 0.08 0.48 0.25 -0.55 8.25 8.51 2b7zA1 ILE 47 HA 0.05 0.17 0.90 -0.75 4.18 4.54 2b7zA1 ILE 47 HB 0.04 0.01 0.01 -0.04 1.89 1.91 2b7zA1 ILE 47 HG12 0.05 0.11 0.03 -0.04 1.49 1.64 2b7zA1 ILE 47 HG13 0.04 -0.02 -0.26 -0.04 1.21 0.93 2b7zA1 ILE 47 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.74 2b7zA1 ILE 47 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.66 2b7zA1 GLY 48 H 0.04 0.19 0.19 -0.55 8.43 8.31 2b7zA1 GLY 48 HA2 0.11 0.24 1.08 -0.51 4.01 4.94 2b7zA1 GLY 48 HA3 0.07 0.00 0.28 -0.51 4.01 3.86 2b7zA1 GLY 49 H 0.05 0.78 0.28 -0.55 8.43 8.99 2b7zA1 GLY 49 HA2 0.01 0.14 0.73 -0.51 4.01 4.39 2b7zA1 GLY 49 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 2b7zA1 ILE 50 H -0.00 0.14 0.14 -0.55 8.25 7.97 2b7zA1 ILE 50 HA 0.00 0.04 0.58 -0.75 4.18 4.05 2b7zA1 ILE 50 HB -0.01 -0.00 0.18 -0.04 1.89 2.02 2b7zA1 ILE 50 HG12 -0.00 0.02 0.05 -0.04 1.49 1.51 2b7zA1 ILE 50 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.17 2b7zA1 ILE 50 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.76 2b7zA1 ILE 50 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 2b7zA1 GLY 51 H 0.01 0.13 0.21 -0.55 8.43 8.23 2b7zA1 GLY 51 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 2b7zA1 GLY 51 HA3 -0.02 0.19 0.72 -0.51 4.01 4.39 2b7zA1 GLY 52 H 0.02 0.38 -0.25 -0.55 8.43 8.03 2b7zA1 GLY 52 HA2 0.06 -0.02 0.28 -0.51 4.01 3.83 2b7zA1 GLY 52 HA3 -0.08 0.21 0.75 -0.51 4.01 4.39 2b7zA1 PHE 53 H -0.33 0.19 0.20 -0.55 8.34 7.85 2b7zA1 PHE 53 HA 0.00 0.25 1.10 -0.75 4.62 5.22 2b7zA1 PHE 53 HB2 0.00 0.08 -0.05 -0.04 3.15 3.14 2b7zA1 PHE 53 HB3 0.00 -0.07 -0.06 -0.04 3.06 2.90 2b7zA1 PHE 53 HD2 0.00 -0.02 -0.16 -0.04 7.28 7.06 2b7zA1 PHE 53 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 2b7zA1 PHE 53 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 2b7zA1 ILE 54 H 0.14 0.56 0.30 -0.55 8.25 8.70 2b7zA1 ILE 54 HA -0.03 0.15 0.91 -0.75 4.18 4.45 2b7zA1 ILE 54 HB -0.01 0.07 -0.01 -0.04 1.89 1.90 2b7zA1 ILE 54 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.34 2b7zA1 ILE 54 HG13 0.03 -0.09 -0.17 -0.04 1.21 0.94 2b7zA1 ILE 54 HG23 -0.07 0.02 -0.26 -0.04 0.93 0.58 2b7zA1 ILE 54 HD13 -0.00 0.02 -0.32 -0.04 0.88 0.54 2b7zA1 LYS 55 H 0.05 0.15 0.19 -0.55 8.42 8.26 2b7zA1 LYS 55 HA 0.09 0.17 0.84 -0.75 4.32 4.66 2b7zA1 LYS 55 HB2 0.09 -0.04 0.14 -0.04 1.87 2.02 2b7zA1 LYS 55 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 2b7zA1 LYS 55 HG2 0.10 -0.03 -0.03 -0.04 1.46 1.46 2b7zA1 LYS 55 HG3 0.09 -0.02 0.00 -0.04 1.46 1.49 2b7zA1 LYS 55 HD2 0.08 0.18 0.20 -0.04 1.69 2.11 2b7zA1 LYS 55 HD3 0.12 -0.09 0.02 -0.04 1.68 1.69 2b7zA1 LYS 55 HE2 0.09 -0.04 -0.06 -0.04 2.99 2.94 2b7zA1 LYS 55 HE3 0.03 0.01 -0.37 -0.04 2.99 2.62 2b7zA1 VAL 56 H 0.05 0.92 0.52 -0.55 8.24 9.18 2b7zA1 VAL 56 HA -0.04 0.22 0.98 -0.75 4.13 4.54 2b7zA1 VAL 56 HB 0.01 -0.00 -0.12 -0.04 2.12 1.96 2b7zA1 VAL 56 HG13 0.02 -0.01 -0.42 -0.04 0.97 0.52 2b7zA1 VAL 56 HG23 0.05 0.01 -0.27 -0.04 0.95 0.70 2b7zA1 ARG 57 H -0.11 0.56 0.35 -0.55 8.46 8.72 2b7zA1 ARG 57 HA -0.04 0.11 0.73 -0.75 4.34 4.39 2b7zA1 ARG 57 HB2 -0.25 0.00 0.19 -0.04 1.90 1.81 2b7zA1 ARG 57 HB3 -0.88 0.01 -0.04 -0.04 1.80 0.85 2b7zA1 ARG 57 HG2 -2.31 -0.02 -0.06 -0.04 1.67 -0.76 2b7zA1 ARG 57 HG3 -0.69 0.03 0.03 -0.04 1.67 1.00 2b7zA1 ARG 57 HD2 -0.58 0.02 0.02 -0.04 3.22 2.64 2b7zA1 ARG 57 HD3 -2.21 0.02 -0.04 -0.04 3.22 0.95 2b7zA1 GLN 58 H 0.16 0.31 0.19 -0.55 8.47 8.58 2b7zA1 GLN 58 HA 0.11 0.20 1.03 -0.75 4.36 4.94 2b7zA1 GLN 58 HB2 0.08 -0.00 -0.09 -0.04 2.15 2.10 2b7zA1 GLN 58 HB3 0.08 0.03 0.22 -0.04 2.02 2.31 2b7zA1 GLN 58 HG2 0.08 -0.03 -0.36 -0.04 2.40 2.05 2b7zA1 GLN 58 HG3 0.08 -0.01 -0.13 -0.04 2.39 2.29 2b7zA1 GLN 58 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.90 2b7zA1 GLN 58 HE22 0.05 -0.04 -0.13 -0.04 7.69 7.53 2b7zA1 TYR 59 H 0.29 0.62 0.27 -0.55 8.29 8.92 2b7zA1 TYR 59 HA 0.13 0.20 0.99 -0.75 4.56 5.13 2b7zA1 TYR 59 HB2 0.04 -0.01 0.16 -0.04 3.06 3.21 2b7zA1 TYR 59 HB3 0.06 0.11 0.01 -0.04 2.98 3.11 2b7zA1 TYR 59 HD2 0.06 0.14 -0.11 -0.04 7.15 7.19 2b7zA1 TYR 59 HE2 -0.03 0.09 -0.20 -0.04 6.85 6.66 2b7zA1 ASP 60 H 0.14 0.22 0.14 -0.55 8.40 8.35 2b7zA1 ASP 60 HA 0.09 0.09 0.86 -0.75 4.63 4.92 2b7zA1 ASP 60 HB2 0.06 0.05 0.00 -0.04 2.71 2.78 2b7zA1 ASP 60 HB3 0.05 -0.06 0.03 -0.04 2.70 2.69 2b7zA1 GLN 61 H 0.05 0.03 -0.10 -0.55 8.47 7.91 2b7zA1 GLN 61 HA 0.04 -0.03 0.18 -0.75 4.36 3.79 2b7zA1 GLN 61 HB2 0.04 0.15 -0.06 -0.04 2.15 2.25 2b7zA1 GLN 61 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 2b7zA1 GLN 61 HG2 0.03 0.01 -0.03 -0.04 2.40 2.38 2b7zA1 GLN 61 HG3 0.04 -0.10 -0.21 -0.04 2.39 2.08 2b7zA1 GLN 61 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2b7zA1 GLN 61 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 2b7zA1 ILE 62 H 0.05 0.50 -0.06 -0.55 8.25 8.19 2b7zA1 ILE 62 HA 0.01 0.23 0.88 -0.75 4.18 4.55 2b7zA1 ILE 62 HB 0.02 0.03 0.07 -0.04 1.89 1.96 2b7zA1 ILE 62 HG12 0.10 -0.01 -0.56 -0.04 1.49 0.97 2b7zA1 ILE 62 HG13 0.04 -0.05 -0.11 -0.04 1.21 1.05 2b7zA1 ILE 62 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.64 2b7zA1 ILE 62 HD13 0.04 0.03 -0.07 -0.04 0.88 0.84 2b7zA1 PRO 63 HA 0.01 0.16 0.58 -0.51 4.44 4.67 2b7zA1 PRO 63 HB2 -0.02 -0.08 0.08 -0.04 2.28 2.22 2b7zA1 PRO 63 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 2b7zA1 PRO 63 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 2b7zA1 PRO 63 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 2b7zA1 PRO 63 HD2 -0.02 0.03 0.25 -0.04 3.68 3.91 2b7zA1 PRO 63 HD3 0.01 0.41 0.31 -0.04 3.65 4.34 2b7zA1 ILE 64 H 0.01 0.73 0.39 -0.55 8.25 8.83 2b7zA1 ILE 64 HA -0.03 0.17 0.87 -0.75 4.18 4.44 2b7zA1 ILE 64 HB -0.03 0.06 -0.23 -0.04 1.89 1.66 2b7zA1 ILE 64 HG12 0.05 -0.05 -0.47 -0.04 1.49 0.98 2b7zA1 ILE 64 HG13 -0.01 0.06 -0.17 -0.04 1.21 1.05 2b7zA1 ILE 64 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 2b7zA1 ILE 64 HD13 0.13 -0.02 -0.22 -0.04 0.88 0.73 2b7zA1 GLU 65 H 0.00 0.70 0.31 -0.55 8.60 9.07 2b7zA1 GLU 65 HA 0.04 0.33 0.90 -0.75 4.29 4.81 2b7zA1 GLU 65 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 2b7zA1 GLU 65 HB3 0.01 -0.08 0.22 -0.04 1.99 2.10 2b7zA1 GLU 65 HG2 0.04 -0.18 -0.28 -0.04 2.34 1.88 2b7zA1 GLU 65 HG3 0.03 0.07 -0.49 -0.04 2.34 1.91 2b7zA1 ILE 66 H 0.08 0.78 0.30 -0.55 8.25 8.86 2b7zA1 ILE 66 HA 0.06 0.11 0.89 -0.75 4.18 4.49 2b7zA1 ILE 66 HB 0.03 0.06 0.08 -0.04 1.89 2.03 2b7zA1 ILE 66 HG12 0.08 -0.03 -0.24 -0.04 1.49 1.26 2b7zA1 ILE 66 HG13 0.06 0.04 -0.32 -0.04 1.21 0.95 2b7zA1 ILE 66 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 2b7zA1 ILE 66 HD13 0.05 -0.00 -0.17 -0.04 0.88 0.71 2b7zA1 CYS 67 H 0.06 0.53 0.25 -0.55 8.50 8.79 2b7zA1 CYS 67 HA 0.07 0.03 0.39 -0.75 4.58 4.32 2b7zA1 CYS 67 HB2 0.04 -0.06 -0.03 -0.04 2.97 2.88 2b7zA1 CYS 67 HB3 0.07 0.14 0.03 -0.04 2.97 3.18 2b7zA1 GLY 68 H 0.08 0.06 -0.42 -0.55 8.43 7.61 2b7zA1 GLY 68 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 2b7zA1 GLY 68 HA3 -0.00 0.14 0.49 -0.51 4.01 4.13 2b7zA1 HIS 69 H 0.26 0.55 -0.41 -0.55 8.41 8.27 2b7zA1 HIS 69 HA 0.01 0.16 0.94 -0.75 4.63 4.98 2b7zA1 HIS 69 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 2b7zA1 HIS 69 HB3 0.01 0.02 -0.02 -0.04 3.20 3.17 2b7zA1 HIS 69 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 2b7zA1 HIS 69 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 2b7zA1 LYS 70 H 0.05 0.20 0.12 -0.55 8.42 8.23 2b7zA1 LYS 70 HA 0.04 0.15 0.96 -0.75 4.32 4.72 2b7zA1 LYS 70 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 2b7zA1 LYS 70 HB3 0.02 0.02 -0.04 -0.04 1.79 1.74 2b7zA1 LYS 70 HG2 0.02 -0.03 -0.15 -0.04 1.46 1.25 2b7zA1 LYS 70 HG3 0.01 0.02 -0.15 -0.04 1.46 1.29 2b7zA1 LYS 70 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2b7zA1 LYS 70 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 2b7zA1 LYS 70 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2b7zA1 LYS 70 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.93 2b7zA1 VAL 71 H 0.04 0.62 0.38 -0.55 8.24 8.73 2b7zA1 VAL 71 HA 0.03 0.17 0.81 -0.75 4.13 4.39 2b7zA1 VAL 71 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 2b7zA1 VAL 71 HG13 0.05 0.01 -0.36 -0.04 0.97 0.63 2b7zA1 VAL 71 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 2b7zA1 ILE 72 H 0.03 0.27 0.17 -0.55 8.25 8.17 2b7zA1 ILE 72 HA 0.02 0.29 0.83 -0.75 4.18 4.57 2b7zA1 ILE 72 HB 0.02 0.01 -0.22 -0.04 1.89 1.65 2b7zA1 ILE 72 HG12 0.03 -0.10 -0.34 -0.04 1.49 1.04 2b7zA1 ILE 72 HG13 0.02 0.02 -0.70 -0.04 1.21 0.51 2b7zA1 ILE 72 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.89 2b7zA1 ILE 72 HD13 0.02 0.04 -0.13 -0.04 0.88 0.78 2b7zA1 GLY 73 H 0.03 0.55 0.16 -0.55 8.43 8.62 2b7zA1 GLY 73 HA2 0.04 0.06 0.48 -0.51 4.01 4.08 2b7zA1 GLY 73 HA3 0.04 0.11 0.33 -0.51 4.01 3.98 2b7zA1 THR 74 H 0.05 0.15 0.17 -0.55 8.28 8.11 2b7zA1 THR 74 HA 0.09 0.27 0.80 -0.75 4.39 4.79 2b7zA1 THR 74 HB 0.06 -0.06 0.16 -0.04 4.32 4.44 2b7zA1 THR 74 HG23 0.08 0.02 -0.21 -0.04 1.22 1.06 2b7zA1 VAL 75 H 0.13 0.67 0.38 -0.55 8.24 8.86 2b7zA1 VAL 75 HA 0.13 0.11 0.94 -0.75 4.13 4.56 2b7zA1 VAL 75 HB 0.04 0.01 0.05 -0.04 2.12 2.17 2b7zA1 VAL 75 HG13 0.10 -0.00 -0.24 -0.04 0.97 0.79 2b7zA1 VAL 75 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 2b7zA1 LEU 76 H 0.14 0.65 0.32 -0.55 8.37 8.93 2b7zA1 LEU 76 HA 0.14 0.33 0.99 -0.75 4.35 5.05 2b7zA1 LEU 76 HB2 0.08 -0.00 0.17 -0.04 1.64 1.84 2b7zA1 LEU 76 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 2b7zA1 LEU 76 HG 0.08 -0.02 -0.06 -0.04 1.64 1.60 2b7zA1 LEU 76 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.74 2b7zA1 LEU 76 HD23 0.08 0.00 -0.16 -0.04 0.89 0.77 2b7zA1 VAL 77 H 0.08 0.48 0.32 -0.55 8.24 8.57 2b7zA1 VAL 77 HA 0.09 0.20 1.03 -0.75 4.13 4.69 2b7zA1 VAL 77 HB 0.03 -0.06 0.20 -0.04 2.12 2.25 2b7zA1 VAL 77 HG13 -0.02 0.05 -0.04 -0.04 0.97 0.92 2b7zA1 VAL 77 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 2b7zA1 GLY 78 H 0.03 0.59 0.27 -0.55 8.43 8.77 2b7zA1 GLY 78 HA2 -0.03 0.11 0.60 -0.51 4.01 4.18 2b7zA1 GLY 78 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2b7zA1 PRO 79 HA -0.02 0.10 0.47 -0.51 4.44 4.48 2b7zA1 PRO 79 HB2 -0.03 0.01 0.16 -0.04 2.28 2.38 2b7zA1 PRO 79 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 2b7zA1 PRO 79 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 2b7zA1 PRO 79 HG3 -0.03 0.01 0.14 -0.04 2.03 2.11 2b7zA1 PRO 79 HD2 -0.02 0.24 0.23 -0.04 3.68 4.09 2b7zA1 PRO 79 HD3 -0.03 0.12 0.23 -0.04 3.65 3.93 2b7zA1 THR 80 H -0.01 0.45 0.33 -0.55 8.28 8.50 2b7zA1 THR 80 HA -0.02 0.22 0.82 -0.75 4.39 4.66 2b7zA1 THR 80 HB -0.02 -0.02 -0.20 -0.04 4.32 4.03 2b7zA1 THR 80 HG23 -0.03 0.06 -0.30 -0.04 1.22 0.90 2b7zA1 PRO 81 HA -0.02 0.10 0.47 -0.51 4.44 4.48 2b7zA1 PRO 81 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 2b7zA1 PRO 81 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 2b7zA1 PRO 81 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 2b7zA1 PRO 81 HG3 -0.03 0.06 -0.01 -0.04 2.03 2.01 2b7zA1 PRO 81 HD2 -0.03 0.09 0.13 -0.04 3.68 3.83 2b7zA1 PRO 81 HD3 -0.03 0.21 0.20 -0.04 3.65 3.99 2b7zA1 ALA 82 H -0.05 0.17 -0.43 -0.55 8.40 7.55 2b7zA1 ALA 82 HA -0.04 0.07 0.49 -0.75 4.34 4.10 2b7zA1 ALA 82 HB3 -0.05 0.04 -0.10 -0.04 1.41 1.26 2b7zA1 ASN 83 H -0.09 0.17 0.18 -0.55 8.53 8.24 2b7zA1 ASN 83 HA -0.32 0.20 0.72 -0.75 4.76 4.61 2b7zA1 ASN 83 HB2 -0.19 0.23 0.31 -0.04 2.88 3.19 2b7zA1 ASN 83 HB3 -0.82 0.01 0.04 -0.04 2.79 1.97 2b7zA1 ASN 83 HD21 0.08 -0.03 0.10 -0.04 7.03 7.14 2b7zA1 ASN 83 HD22 0.04 0.32 0.19 -0.04 7.74 8.25 2b7zA1 VAL 84 H -0.40 0.68 0.42 -0.55 8.24 8.39 2b7zA1 VAL 84 HA -0.16 0.11 1.09 -0.75 4.13 4.41 2b7zA1 VAL 84 HB -0.12 -0.01 0.14 -0.04 2.12 2.09 2b7zA1 VAL 84 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.64 2b7zA1 VAL 84 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.67 2b7zA1 ILE 85 H -0.11 0.62 0.18 -0.55 8.25 8.40 2b7zA1 ILE 85 HA -0.04 0.06 0.93 -0.75 4.18 4.37 2b7zA1 ILE 85 HB -0.03 -0.01 -0.00 -0.04 1.89 1.81 2b7zA1 ILE 85 HG12 -0.09 -0.11 -0.31 -0.04 1.49 0.94 2b7zA1 ILE 85 HG13 0.01 0.03 -0.25 -0.04 1.21 0.96 2b7zA1 ILE 85 HG23 0.02 0.02 -0.19 -0.04 0.93 0.75 2b7zA1 ILE 85 HD13 0.10 0.03 -0.24 -0.04 0.88 0.73 2b7zA1 GLY 86 H 0.00 0.03 -0.06 -0.55 8.43 7.86 2b7zA1 GLY 86 HA2 -0.02 0.31 0.43 -0.51 4.01 4.22 2b7zA1 GLY 86 HA3 -0.00 0.06 -0.20 -0.51 4.01 3.36 2b7zA1 ARG 87 H -0.00 0.82 0.27 -0.55 8.46 9.00 2b7zA1 ARG 87 HA -0.00 -0.01 0.45 -0.75 4.34 4.03 2b7zA1 ARG 87 HB2 0.00 0.03 0.16 -0.04 1.90 2.06 2b7zA1 ARG 87 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 2b7zA1 ARG 87 HG2 -0.00 -0.06 0.06 -0.04 1.67 1.63 2b7zA1 ARG 87 HG3 -0.00 0.11 0.09 -0.04 1.67 1.82 2b7zA1 ARG 87 HD2 0.00 0.01 0.04 -0.04 3.22 3.24 2b7zA1 ARG 87 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.10 2b7zA1 ASN 88 H 0.01 0.36 -0.19 -0.55 8.53 8.17 2b7zA1 ASN 88 HA 0.02 0.06 0.39 -0.75 4.76 4.47 2b7zA1 ASN 88 HB2 0.03 -0.03 0.14 -0.04 2.88 2.98 2b7zA1 ASN 88 HB3 0.02 0.20 0.23 -0.04 2.79 3.20 2b7zA1 ASN 88 HD21 0.06 0.20 0.04 -0.04 7.03 7.29 2b7zA1 ASN 88 HD22 0.04 -0.13 0.03 -0.04 7.74 7.65 2b7zA1 LEU 89 H 0.02 0.30 -0.50 -0.55 8.37 7.64 2b7zA1 LEU 89 HA 0.02 0.21 0.87 -0.75 4.35 4.70 2b7zA1 LEU 89 HB2 0.04 -0.07 -0.03 -0.04 1.64 1.54 2b7zA1 LEU 89 HB3 0.03 0.03 -0.18 -0.04 1.64 1.48 2b7zA1 LEU 89 HG 0.04 0.02 -0.13 -0.04 1.64 1.54 2b7zA1 LEU 89 HD13 0.04 0.01 -0.23 -0.04 0.93 0.71 2b7zA1 LEU 89 HD23 0.09 0.00 -0.16 -0.04 0.89 0.78 2b7zA1 MET 90 H 0.00 0.44 0.05 -0.55 8.47 8.43 2b7zA1 MET 90 HA -0.02 0.04 0.32 -0.75 4.52 4.11 2b7zA1 MET 90 HB2 -0.00 -0.00 0.05 -0.04 2.15 2.15 2b7zA1 MET 90 HB3 -0.01 0.05 -0.11 -0.04 2.03 1.92 2b7zA1 MET 90 HG2 -0.02 -0.01 -0.10 -0.04 2.63 2.46 2b7zA1 MET 90 HG3 -0.01 -0.01 -0.18 -0.04 2.56 2.31 2b7zA1 MET 90 HE3 -0.02 -0.00 -0.28 -0.04 2.10 1.75 2b7zA1 THR 91 H 0.00 0.50 -0.21 -0.55 8.28 8.03 2b7zA1 THR 91 HA -0.00 0.10 0.36 -0.75 4.39 4.09 2b7zA1 THR 91 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 2b7zA1 THR 91 HG23 0.01 0.02 0.04 -0.04 1.22 1.24 2b7zA1 GLN 92 H 0.01 0.16 -0.50 -0.55 8.47 7.59 2b7zA1 GLN 92 HA 0.01 0.03 0.37 -0.75 4.36 4.01 2b7zA1 GLN 92 HB2 0.02 0.26 0.13 -0.04 2.15 2.51 2b7zA1 GLN 92 HB3 0.02 -0.06 0.03 -0.04 2.02 1.98 2b7zA1 GLN 92 HG2 0.02 0.04 0.12 -0.04 2.40 2.53 2b7zA1 GLN 92 HG3 0.02 -0.06 0.10 -0.04 2.39 2.42 2b7zA1 GLN 92 HE21 0.02 -0.04 0.12 -0.04 6.97 7.04 2b7zA1 GLN 92 HE22 0.03 -0.01 0.14 -0.04 7.69 7.80 2b7zA1 ILE 93 H -0.02 0.24 -0.27 -0.55 8.25 7.65 2b7zA1 ILE 93 HA -0.00 0.14 0.65 -0.75 4.18 4.21 2b7zA1 ILE 93 HB -0.30 0.02 0.07 -0.04 1.89 1.63 2b7zA1 ILE 93 HG12 -0.05 0.06 0.08 -0.04 1.49 1.54 2b7zA1 ILE 93 HG13 -0.09 -0.02 -0.23 -0.04 1.21 0.83 2b7zA1 ILE 93 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.76 2b7zA1 ILE 93 HD13 -0.10 -0.03 -0.10 -0.04 0.88 0.61 2b7zA1 GLY 94 H -0.02 0.21 -0.32 -0.55 8.43 7.76 2b7zA1 GLY 94 HA2 -0.00 0.06 0.24 -0.51 4.01 3.79 2b7zA1 GLY 94 HA3 -0.01 0.04 0.22 -0.51 4.01 3.76 2b7zA1 CYS 95 H -0.03 0.34 -0.01 -0.55 8.50 8.25 2b7zA1 CYS 95 HA -0.02 0.09 0.49 -0.75 4.58 4.39 2b7zA1 CYS 95 HB2 -0.02 -0.11 -0.04 -0.04 2.97 2.76 2b7zA1 CYS 95 HB3 -0.02 0.01 -0.04 -0.04 2.97 2.88 2b7zA1 THR 96 H -0.00 0.23 0.22 -0.55 8.28 8.18 2b7zA1 THR 96 HA 0.01 0.12 0.73 -0.75 4.39 4.49 2b7zA1 THR 96 HB 0.01 0.02 0.07 -0.04 4.32 4.38 2b7zA1 THR 96 HG23 0.00 0.04 -0.22 -0.04 1.22 1.00 2b7zA1 LEU 97 H 0.03 0.14 0.13 -0.55 8.37 8.12 2b7zA1 LEU 97 HA 0.05 0.17 0.92 -0.75 4.35 4.73 2b7zA1 LEU 97 HB2 0.08 -0.01 0.11 -0.04 1.64 1.78 2b7zA1 LEU 97 HB3 0.14 0.02 -0.05 -0.04 1.64 1.70 2b7zA1 LEU 97 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 2b7zA1 LEU 97 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 2b7zA1 LEU 97 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 2b7zA1 ASN 98 H 0.11 0.23 0.16 -0.55 8.53 8.48 2b7zA1 ASN 98 HA 0.03 0.18 0.93 -0.75 4.76 5.14 2b7zA1 ASN 98 HB2 0.05 -0.02 0.03 -0.04 2.88 2.91 2b7zA1 ASN 98 HB3 0.03 0.00 -0.03 -0.04 2.79 2.74 2b7zA1 ASN 98 HD21 0.00 0.02 -0.10 -0.04 7.03 6.91 2b7zA1 ASN 98 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2b7zA1 PHE 99 H -0.17 0.41 0.05 -0.55 8.34 8.07 2b7zA1 PHE 99 HA 0.00 0.11 0.15 -0.75 4.62 4.13 2b7zA1 PHE 99 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.19 2b7zA1 PHE 99 HB3 -0.02 0.23 0.06 -0.04 3.06 3.29 2b7zA1 PHE 99 HD2 -0.01 -0.03 -0.26 -0.04 7.28 6.94 2b7zA1 PHE 99 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.27 2b7zA1 PHE 99 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24