============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 18 1.000 7.781 3.810 1.498 -99.200 -91.000 PHE 27 1.000 0.830 -2.616 8.110 -99.200 -91.000 HIS 28 0.900 -8.075 -2.860 2.753 -99.200 -91.000 TYR 33 0.840 -4.891 -7.555 2.769 -99.200 -91.000 TYR 49 0.840 3.757 7.940 0.371 -99.200 -91.000 PHE 50 1.000 -4.965 5.300 -6.207 -99.200 -91.000 HIS 52 0.900 -3.316 -1.907 -8.620 -99.200 -91.000 TYR 53 0.840 -5.657 -2.315 -0.872 -99.200 -91.000 TRP 56 1.040 -6.927 -8.349 -13.871 -99.200 -91.000 TRP6 56 1.020 -6.907 -7.435 -16.046 -99.200 -91.000 TRP 60 1.040 -14.269 -2.817 -2.919 -99.200 -91.000 TRP6 60 1.020 -13.993 -5.155 -3.070 -99.200 -91.000 TRP 63 1.040 -5.483 8.703 -2.292 -99.200 -91.000 TRP6 63 1.020 -3.468 9.444 -3.270 -99.200 -91.000 TYR 72 0.840 7.055 -6.489 -1.512 -99.200 -91.000 TYR 91 0.840 -3.986 -12.637 2.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2efiA16 GLY 1 HA2 -0.00 -0.06 0.20 -0.51 4.01 3.64 2efiA16 GLY 1 HA3 -0.00 -0.05 0.12 -0.51 4.01 3.58 2efiA16 SER 2 H -0.00 0.19 0.11 -0.55 8.46 8.21 2efiA16 SER 2 HA 0.00 0.11 0.62 -0.75 4.49 4.47 2efiA16 SER 2 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 2efiA16 SER 2 HB3 0.00 0.15 -0.16 -0.04 3.93 3.88 2efiA16 SER 3 H 0.00 0.27 0.11 -0.55 8.46 8.29 2efiA16 SER 3 HA 0.00 0.06 0.62 -0.75 4.49 4.42 2efiA16 SER 3 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.84 2efiA16 SER 3 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 2efiA16 GLY 4 H 0.00 0.12 0.01 -0.55 8.43 8.01 2efiA16 GLY 4 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 2efiA16 GLY 4 HA3 0.00 0.23 0.89 -0.51 4.01 4.63 2efiA16 SER 5 H 0.00 0.16 0.06 -0.55 8.46 8.13 2efiA16 SER 5 HA 0.00 0.16 0.71 -0.75 4.49 4.60 2efiA16 SER 5 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 2efiA16 SER 5 HB3 0.01 0.10 -0.02 -0.04 3.93 3.98 2efiA16 SER 6 H 0.00 0.20 0.06 -0.55 8.46 8.18 2efiA16 SER 6 HA 0.00 0.04 0.69 -0.75 4.49 4.48 2efiA16 SER 6 HB2 0.00 -0.14 0.01 -0.04 3.95 3.78 2efiA16 SER 6 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2efiA16 GLY 7 H 0.00 0.01 0.17 -0.55 8.43 8.07 2efiA16 GLY 7 HA2 0.01 0.22 0.66 -0.51 4.01 4.39 2efiA16 GLY 7 HA3 0.00 -0.03 0.33 -0.51 4.01 3.81 2efiA16 MET 8 H 0.00 -0.01 0.13 -0.55 8.47 8.04 2efiA16 MET 8 HA 0.00 0.07 0.36 -0.75 4.52 4.20 2efiA16 MET 8 HB2 0.00 -0.10 0.16 -0.04 2.15 2.17 2efiA16 MET 8 HB3 0.00 0.05 -0.03 -0.04 2.03 2.01 2efiA16 MET 8 HG2 0.00 0.04 0.05 -0.04 2.63 2.68 2efiA16 MET 8 HG3 0.00 -0.04 0.09 -0.04 2.56 2.57 2efiA16 MET 8 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2efiA16 ALA 9 H 0.00 -0.12 -0.21 -0.55 8.40 7.52 2efiA16 ALA 9 HA 0.00 0.05 0.40 -0.75 4.34 4.04 2efiA16 ALA 9 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2efiA16 PRO 10 HA 0.00 0.13 0.41 -0.51 4.44 4.47 2efiA16 PRO 10 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 2efiA16 PRO 10 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2efiA16 PRO 10 HG2 0.00 -0.00 -0.00 -0.04 2.03 1.99 2efiA16 PRO 10 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2efiA16 PRO 10 HD2 0.00 0.01 0.19 -0.04 3.68 3.84 2efiA16 PRO 10 HD3 0.00 0.15 0.19 -0.04 3.65 3.96 2efiA16 LYS 11 H 0.00 0.20 0.14 -0.55 8.42 8.20 2efiA16 LYS 11 HA 0.00 0.05 0.76 -0.75 4.32 4.38 2efiA16 LYS 11 HB2 0.01 0.10 -0.19 -0.04 1.87 1.74 2efiA16 LYS 11 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2efiA16 LYS 11 HG2 0.01 0.11 -0.04 -0.04 1.46 1.50 2efiA16 LYS 11 HG3 0.01 -0.06 0.11 -0.04 1.46 1.47 2efiA16 LYS 11 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 2efiA16 LYS 11 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2efiA16 LYS 11 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 2efiA16 LYS 11 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 2efiA16 GLN 12 H 0.00 0.08 0.09 -0.55 8.47 8.10 2efiA16 GLN 12 HA 0.00 -0.01 0.34 -0.75 4.36 3.94 2efiA16 GLN 12 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 2efiA16 GLN 12 HB3 0.00 -0.05 0.13 -0.04 2.02 2.06 2efiA16 GLN 12 HG2 0.00 -0.04 0.08 -0.04 2.40 2.40 2efiA16 GLN 12 HG3 0.00 0.02 0.04 -0.04 2.39 2.42 2efiA16 GLN 12 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2efiA16 GLN 12 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2efiA16 ASP 13 H -0.00 -0.01 0.14 -0.55 8.40 7.98 2efiA16 ASP 13 HA 0.00 0.03 0.34 -0.75 4.63 4.25 2efiA16 ASP 13 HB2 -0.00 -0.01 0.04 -0.04 2.71 2.69 2efiA16 ASP 13 HB3 -0.00 0.05 0.06 -0.04 2.70 2.76 2efiA16 PRO 14 HA 0.02 0.11 0.42 -0.51 4.44 4.48 2efiA16 PRO 14 HB2 0.04 0.04 -0.08 -0.04 2.28 2.24 2efiA16 PRO 14 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 2efiA16 PRO 14 HG2 0.02 -0.03 -0.11 -0.04 2.03 1.87 2efiA16 PRO 14 HG3 0.03 0.04 -0.06 -0.04 2.03 2.00 2efiA16 PRO 14 HD2 0.01 -0.00 0.13 -0.04 3.68 3.78 2efiA16 PRO 14 HD3 0.01 0.17 0.12 -0.04 3.65 3.90 2efiA16 LYS 15 H 0.03 0.13 0.13 -0.55 8.42 8.16 2efiA16 LYS 15 HA 0.03 0.21 0.89 -0.75 4.32 4.69 2efiA16 LYS 15 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 2efiA16 LYS 15 HB3 0.03 0.13 -0.03 -0.04 1.79 1.88 2efiA16 LYS 15 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 2efiA16 LYS 15 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 2efiA16 LYS 15 HD2 0.01 0.13 -0.50 -0.04 1.69 1.29 2efiA16 LYS 15 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2efiA16 LYS 15 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2efiA16 LYS 15 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 2efiA16 PRO 16 HA 0.24 -0.01 0.39 -0.51 4.44 4.55 2efiA16 PRO 16 HB2 0.31 0.14 -0.05 -0.04 2.28 2.64 2efiA16 PRO 16 HB3 0.13 0.00 0.03 -0.04 2.02 2.14 2efiA16 PRO 16 HG2 0.09 0.06 -0.02 -0.04 2.03 2.12 2efiA16 PRO 16 HG3 0.06 0.03 0.00 -0.04 2.03 2.08 2efiA16 PRO 16 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 2efiA16 PRO 16 HD3 0.03 0.17 0.11 -0.04 3.65 3.92 2efiA16 LYS 17 H 0.23 -0.01 0.16 -0.55 8.42 8.25 2efiA16 LYS 17 HA -0.06 0.24 0.85 -0.75 4.32 4.59 2efiA16 LYS 17 HB2 -0.49 -0.05 0.11 -0.04 1.87 1.40 2efiA16 LYS 17 HB3 -0.40 -0.01 0.00 -0.04 1.79 1.35 2efiA16 LYS 17 HG2 -0.07 0.05 -0.05 -0.04 1.46 1.35 2efiA16 LYS 17 HG3 -0.00 0.01 -0.09 -0.04 1.46 1.33 2efiA16 LYS 17 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 2efiA16 LYS 17 HD3 -0.19 -0.02 -0.01 -0.04 1.68 1.42 2efiA16 LYS 17 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2efiA16 LYS 17 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2efiA16 PHE 18 H 0.16 -0.07 0.11 -0.55 8.34 7.98 2efiA16 PHE 18 HA 0.01 0.13 0.57 -0.75 4.62 4.59 2efiA16 PHE 18 HB2 -0.11 -0.03 -0.05 -0.04 3.15 2.93 2efiA16 PHE 18 HB3 -0.04 0.07 0.03 -0.04 3.06 3.07 2efiA16 PHE 18 HD2 -0.23 -0.02 0.00 -0.04 7.28 7.00 2efiA16 PHE 18 HE2 -0.09 0.00 -0.38 -0.04 7.38 6.88 2efiA16 PHE 18 HZ -0.04 0.09 -0.24 -0.04 7.32 7.09 2efiA16 GLN 19 H 0.17 0.15 0.14 -0.55 8.47 8.37 2efiA16 GLN 19 HA 0.14 0.20 0.85 -0.75 4.36 4.78 2efiA16 GLN 19 HB2 0.06 -0.03 0.03 -0.04 2.15 2.17 2efiA16 GLN 19 HB3 0.05 0.04 0.04 -0.04 2.02 2.12 2efiA16 GLN 19 HG2 0.05 0.01 -0.08 -0.04 2.40 2.35 2efiA16 GLN 19 HG3 0.06 0.05 -0.43 -0.04 2.39 2.04 2efiA16 GLN 19 HE21 0.02 0.02 -0.05 -0.04 6.97 6.92 2efiA16 GLN 19 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2efiA16 GLU 20 H 0.08 0.13 0.07 -0.55 8.60 8.33 2efiA16 GLU 20 HA 0.05 0.10 0.33 -0.75 4.29 4.01 2efiA16 GLU 20 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 2efiA16 GLU 20 HB3 0.02 0.13 -0.06 -0.04 1.99 2.05 2efiA16 GLU 20 HG2 0.06 0.12 -0.15 -0.04 2.34 2.34 2efiA16 GLU 20 HG3 0.09 -0.07 -0.44 -0.04 2.34 1.88 2efiA16 GLY 21 H -0.02 0.80 0.25 -0.55 8.43 8.91 2efiA16 GLY 21 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2efiA16 GLY 21 HA3 -0.02 0.12 0.62 -0.51 4.01 4.22 2efiA16 GLU 22 H 0.01 0.29 -0.66 -0.55 8.60 7.69 2efiA16 GLU 22 HA -0.03 0.04 0.56 -0.75 4.29 4.10 2efiA16 GLU 22 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 2efiA16 GLU 22 HB3 0.06 0.14 0.14 -0.04 1.99 2.28 2efiA16 GLU 22 HG2 0.09 -0.08 -0.01 -0.04 2.34 2.29 2efiA16 GLU 22 HG3 0.02 0.26 -0.30 -0.04 2.34 2.27 2efiA16 ARG 23 H -0.10 0.11 0.21 -0.55 8.46 8.13 2efiA16 ARG 23 HA -0.15 0.04 0.52 -0.75 4.34 3.99 2efiA16 ARG 23 HB2 -0.26 0.01 0.18 -0.04 1.90 1.79 2efiA16 ARG 23 HB3 -0.45 -0.01 0.12 -0.04 1.80 1.42 2efiA16 ARG 23 HG2 -1.27 -0.03 -0.07 -0.04 1.67 0.25 2efiA16 ARG 23 HG3 -0.32 0.09 0.12 -0.04 1.67 1.51 2efiA16 ARG 23 HD2 -0.54 -0.01 0.02 -0.04 3.22 2.65 2efiA16 ARG 23 HD3 -0.67 -0.04 -0.00 -0.04 3.22 2.47 2efiA16 VAL 24 H -0.08 0.69 0.50 -0.55 8.24 8.80 2efiA16 VAL 24 HA 0.17 0.09 0.61 -0.75 4.13 4.25 2efiA16 VAL 24 HB -0.24 -0.06 0.07 -0.04 2.12 1.86 2efiA16 VAL 24 HG13 -0.05 0.08 -0.15 -0.04 0.97 0.80 2efiA16 VAL 24 HG23 -0.16 -0.04 -0.25 -0.04 0.95 0.45 2efiA16 LEU 25 H -0.02 0.12 0.16 -0.55 8.37 8.09 2efiA16 LEU 25 HA 0.01 0.22 1.01 -0.75 4.35 4.85 2efiA16 LEU 25 HB2 -0.19 -0.12 0.16 -0.04 1.64 1.45 2efiA16 LEU 25 HB3 -0.23 0.10 -0.02 -0.04 1.64 1.45 2efiA16 LEU 25 HG -0.26 -0.07 -0.18 -0.04 1.64 1.09 2efiA16 LEU 25 HD13 -0.39 -0.03 -0.11 -0.04 0.93 0.36 2efiA16 LEU 25 HD23 -0.17 0.03 -0.14 -0.04 0.89 0.57 2efiA16 CYS 26 H -0.01 0.40 0.21 -0.55 8.50 8.56 2efiA16 CYS 26 HA -0.09 0.22 0.74 -0.75 4.58 4.70 2efiA16 CYS 26 HB2 -0.11 -0.02 -0.10 -0.04 2.97 2.70 2efiA16 CYS 26 HB3 0.03 0.03 -0.02 -0.04 2.97 2.97 2efiA16 PHE 27 H 0.18 0.16 0.07 -0.55 8.34 8.20 2efiA16 PHE 27 HA 0.18 0.14 0.89 -0.75 4.62 5.08 2efiA16 PHE 27 HB2 0.08 -0.03 0.23 -0.04 3.15 3.38 2efiA16 PHE 27 HB3 0.09 -0.02 0.08 -0.04 3.06 3.17 2efiA16 PHE 27 HD2 0.06 0.06 0.06 -0.04 7.28 7.42 2efiA16 PHE 27 HE2 0.03 0.00 -0.10 -0.04 7.38 7.27 2efiA16 PHE 27 HZ 0.02 -0.06 -0.06 -0.04 7.32 7.17 2efiA16 HIS 28 H 0.48 0.34 0.13 -0.55 8.41 8.81 2efiA16 HIS 28 HA 0.11 0.20 0.84 -0.75 4.63 5.02 2efiA16 HIS 28 HB2 -0.16 -0.06 -0.09 -0.04 3.26 2.91 2efiA16 HIS 28 HB3 -0.72 0.05 0.05 -0.04 3.20 2.53 2efiA16 HIS 28 HD2 -0.85 0.01 0.02 -0.04 6.97 6.10 2efiA16 HIS 28 HE1 -0.01 0.04 0.00 -0.04 7.75 7.73 2efiA16 GLY 29 H 0.26 0.13 -0.23 -0.55 8.43 8.04 2efiA16 GLY 29 HA2 0.01 0.04 0.22 -0.51 4.01 3.77 2efiA16 GLY 29 HA3 0.03 0.23 0.83 -0.51 4.01 4.59 2efiA16 PRO 30 HA 0.05 0.08 0.37 -0.51 4.44 4.43 2efiA16 PRO 30 HB2 0.04 0.02 0.06 -0.04 2.28 2.35 2efiA16 PRO 30 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 2efiA16 PRO 30 HG2 0.05 0.05 -0.06 -0.04 2.03 2.03 2efiA16 PRO 30 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2efiA16 PRO 30 HD2 0.04 0.19 0.18 -0.04 3.68 4.06 2efiA16 PRO 30 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 2efiA16 LEU 31 H 0.20 0.08 -0.94 -0.55 8.37 7.17 2efiA16 LEU 31 HA 0.08 0.10 0.73 -0.75 4.35 4.51 2efiA16 LEU 31 HB2 -0.02 0.02 -0.16 -0.04 1.64 1.44 2efiA16 LEU 31 HB3 0.01 0.06 -0.08 -0.04 1.64 1.59 2efiA16 LEU 31 HG 0.08 -0.00 -0.69 -0.04 1.64 0.98 2efiA16 LEU 31 HD13 0.13 0.00 -0.17 -0.04 0.93 0.85 2efiA16 LEU 31 HD23 0.06 -0.02 -0.29 -0.04 0.89 0.61 2efiA16 LEU 32 H -0.02 0.09 0.12 -0.55 8.37 8.01 2efiA16 LEU 32 HA 0.03 0.18 0.73 -0.75 4.35 4.53 2efiA16 LEU 32 HB2 -0.10 -0.06 0.19 -0.04 1.64 1.63 2efiA16 LEU 32 HB3 -0.16 0.01 -0.04 -0.04 1.64 1.41 2efiA16 LEU 32 HG -0.11 0.00 -0.10 -0.04 1.64 1.39 2efiA16 LEU 32 HD13 -0.19 -0.03 0.00 -0.04 0.93 0.67 2efiA16 LEU 32 HD23 -1.15 0.06 -0.15 -0.04 0.89 -0.39 2efiA16 TYR 33 H 0.20 0.48 0.29 -0.55 8.29 8.71 2efiA16 TYR 33 HA 0.15 0.17 0.96 -0.75 4.56 5.09 2efiA16 TYR 33 HB2 0.11 -0.04 0.03 -0.04 3.06 3.12 2efiA16 TYR 33 HB3 0.05 0.05 0.02 -0.04 2.98 3.06 2efiA16 TYR 33 HD2 -0.01 -0.05 -0.03 -0.04 7.15 7.03 2efiA16 TYR 33 HE2 -0.22 0.04 -0.16 -0.04 6.85 6.47 2efiA16 GLU 34 H 0.17 0.16 0.17 -0.55 8.60 8.56 2efiA16 GLU 34 HA 0.16 0.05 0.55 -0.75 4.29 4.30 2efiA16 GLU 34 HB2 0.13 0.01 0.14 -0.04 2.09 2.32 2efiA16 GLU 34 HB3 0.11 0.00 0.18 -0.04 1.99 2.24 2efiA16 GLU 34 HG2 0.06 0.05 -0.13 -0.04 2.34 2.28 2efiA16 GLU 34 HG3 0.23 0.00 0.06 -0.04 2.34 2.59 2efiA16 ALA 35 H 0.09 0.46 0.47 -0.55 8.40 8.87 2efiA16 ALA 35 HA -0.07 0.16 0.65 -0.75 4.34 4.32 2efiA16 ALA 35 HB3 -0.12 -0.01 -0.24 -0.04 1.41 1.00 2efiA16 LYS 36 H -0.12 0.18 0.22 -0.55 8.42 8.14 2efiA16 LYS 36 HA -0.09 0.11 0.82 -0.75 4.32 4.40 2efiA16 LYS 36 HB2 -0.08 0.02 -0.17 -0.04 1.87 1.60 2efiA16 LYS 36 HB3 -0.05 -0.01 -0.05 -0.04 1.79 1.64 2efiA16 LYS 36 HG2 -0.07 0.06 -0.42 -0.04 1.46 0.99 2efiA16 LYS 36 HG3 -0.07 0.15 -0.31 -0.04 1.46 1.19 2efiA16 LYS 36 HD2 -0.10 -0.10 -0.96 -0.04 1.69 0.48 2efiA16 LYS 36 HD3 -0.07 -0.07 -0.10 -0.04 1.68 1.41 2efiA16 LYS 36 HE2 -0.13 -0.05 -0.12 -0.04 2.99 2.65 2efiA16 LYS 36 HE3 -0.12 0.01 -0.08 -0.04 2.99 2.76 2efiA16 CYS 37 H -0.07 0.51 0.06 -0.55 8.50 8.45 2efiA16 CYS 37 HA -0.09 0.03 0.33 -0.75 4.58 4.09 2efiA16 CYS 37 HB2 -0.01 0.05 -0.01 -0.04 2.97 2.96 2efiA16 CYS 37 HB3 0.03 -0.00 0.11 -0.04 2.97 3.07 2efiA16 VAL 38 H -0.17 0.62 0.37 -0.55 8.24 8.51 2efiA16 VAL 38 HA -0.08 0.07 0.71 -0.75 4.13 4.08 2efiA16 VAL 38 HB -0.21 -0.03 0.09 -0.04 2.12 1.93 2efiA16 VAL 38 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 2efiA16 VAL 38 HG23 -0.48 0.01 -0.17 -0.04 0.95 0.26 2efiA16 LYS 39 H -0.02 0.20 0.24 -0.55 8.42 8.30 2efiA16 LYS 39 HA 0.12 0.22 0.68 -0.75 4.32 4.59 2efiA16 LYS 39 HB2 0.04 -0.12 0.01 -0.04 1.87 1.76 2efiA16 LYS 39 HB3 0.38 0.00 0.02 -0.04 1.79 2.15 2efiA16 LYS 39 HG2 0.12 0.11 0.04 -0.04 1.46 1.69 2efiA16 LYS 39 HG3 0.19 -0.02 -0.48 -0.04 1.46 1.10 2efiA16 LYS 39 HD2 0.28 -0.03 -0.05 -0.04 1.69 1.84 2efiA16 LYS 39 HD3 0.08 0.04 -0.04 -0.04 1.68 1.72 2efiA16 LYS 39 HE2 -0.14 0.05 -0.09 -0.04 2.99 2.77 2efiA16 LYS 39 HE3 -0.48 -0.09 -0.08 -0.04 2.99 2.31 2efiA16 VAL 40 H 0.17 0.23 0.07 -0.55 8.24 8.17 2efiA16 VAL 40 HA 0.04 0.27 1.05 -0.75 4.13 4.73 2efiA16 VAL 40 HB 0.07 -0.02 0.15 -0.04 2.12 2.28 2efiA16 VAL 40 HG13 -0.09 0.05 -0.05 -0.04 0.97 0.84 2efiA16 VAL 40 HG23 0.24 0.02 -0.29 -0.04 0.95 0.89 2efiA16 ALA 41 H 0.11 0.40 0.12 -0.55 8.40 8.48 2efiA16 ALA 41 HA -0.05 0.24 0.95 -0.75 4.34 4.72 2efiA16 ALA 41 HB3 -0.28 -0.00 -0.04 -0.04 1.41 1.05 2efiA16 ILE 42 H -0.10 0.21 0.13 -0.55 8.25 7.94 2efiA16 ILE 42 HA -0.08 0.21 1.02 -0.75 4.18 4.58 2efiA16 ILE 42 HB -0.04 -0.02 0.11 -0.04 1.89 1.90 2efiA16 ILE 42 HG12 -0.05 -0.03 -0.13 -0.04 1.49 1.24 2efiA16 ILE 42 HG13 -0.07 -0.13 -0.73 -0.04 1.21 0.24 2efiA16 ILE 42 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 2efiA16 ILE 42 HD13 -0.01 0.06 -0.08 -0.04 0.88 0.81 2efiA16 LYS 43 H -0.06 0.66 0.29 -0.55 8.42 8.76 2efiA16 LYS 43 HA -0.06 0.14 0.72 -0.75 4.32 4.37 2efiA16 LYS 43 HB2 -0.13 0.00 -0.08 -0.04 1.87 1.61 2efiA16 LYS 43 HB3 -0.09 -0.04 0.09 -0.04 1.79 1.72 2efiA16 LYS 43 HG2 -0.09 0.01 0.10 -0.04 1.46 1.43 2efiA16 LYS 43 HG3 -0.12 0.12 -0.43 -0.04 1.46 0.99 2efiA16 LYS 43 HD2 -0.17 0.02 -0.05 -0.04 1.69 1.44 2efiA16 LYS 43 HD3 -0.24 -0.03 -0.11 -0.04 1.68 1.25 2efiA16 LYS 43 HE2 -0.16 0.01 -0.03 -0.04 2.99 2.77 2efiA16 LYS 43 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.80 2efiA16 ASP 44 H -0.04 0.18 0.15 -0.55 8.40 8.15 2efiA16 ASP 44 HA -0.02 0.05 0.33 -0.75 4.63 4.24 2efiA16 ASP 44 HB2 -0.03 -0.05 -0.12 -0.04 2.71 2.47 2efiA16 ASP 44 HB3 -0.01 0.11 0.03 -0.04 2.70 2.79 2efiA16 LYS 45 H -0.02 -0.03 -0.51 -0.55 8.42 7.31 2efiA16 LYS 45 HA -0.00 -0.00 0.20 -0.75 4.32 3.76 2efiA16 LYS 45 HB2 0.01 0.23 0.05 -0.04 1.87 2.11 2efiA16 LYS 45 HB3 0.01 0.00 0.19 -0.04 1.79 1.95 2efiA16 LYS 45 HG2 -0.00 -0.14 -0.24 -0.04 1.46 1.03 2efiA16 LYS 45 HG3 0.00 0.03 -0.08 -0.04 1.46 1.37 2efiA16 LYS 45 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2efiA16 LYS 45 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 2efiA16 LYS 45 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2efiA16 LYS 45 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2efiA16 GLN 46 H -0.00 0.36 -0.17 -0.55 8.47 8.11 2efiA16 GLN 46 HA 0.05 0.07 0.65 -0.75 4.36 4.37 2efiA16 GLN 46 HB2 0.07 -0.09 0.06 -0.04 2.15 2.14 2efiA16 GLN 46 HB3 0.03 0.17 -0.32 -0.04 2.02 1.86 2efiA16 GLN 46 HG2 0.01 0.20 -0.08 -0.04 2.40 2.49 2efiA16 GLN 46 HG3 0.04 -0.10 -0.49 -0.04 2.39 1.79 2efiA16 GLN 46 HE21 0.02 0.03 -0.10 -0.04 6.97 6.87 2efiA16 GLN 46 HE22 0.04 -0.02 -0.07 -0.04 7.69 7.60 2efiA16 VAL 47 H 0.09 0.13 0.13 -0.55 8.24 8.04 2efiA16 VAL 47 HA -0.05 0.18 0.90 -0.75 4.13 4.41 2efiA16 VAL 47 HB 0.24 -0.12 0.12 -0.04 2.12 2.33 2efiA16 VAL 47 HG13 -0.26 0.03 -0.12 -0.04 0.97 0.57 2efiA16 VAL 47 HG23 0.07 0.02 -0.19 -0.04 0.95 0.80 2efiA16 LYS 48 H -0.12 0.63 0.35 -0.55 8.42 8.73 2efiA16 LYS 48 HA 0.31 0.23 0.86 -0.75 4.32 4.96 2efiA16 LYS 48 HB2 -0.01 -0.04 -0.08 -0.04 1.87 1.71 2efiA16 LYS 48 HB3 0.50 -0.08 -0.10 -0.04 1.79 2.06 2efiA16 LYS 48 HG2 0.10 -0.02 -0.48 -0.04 1.46 1.02 2efiA16 LYS 48 HG3 0.02 -0.00 -0.22 -0.04 1.46 1.22 2efiA16 LYS 48 HD2 0.36 -0.09 -0.47 -0.04 1.69 1.45 2efiA16 LYS 48 HD3 0.23 -0.06 -0.66 -0.04 1.68 1.15 2efiA16 LYS 48 HE2 0.09 0.01 -0.18 -0.04 2.99 2.87 2efiA16 LYS 48 HE3 0.13 -0.01 -0.19 -0.04 2.99 2.88 2efiA16 TYR 49 H 0.56 0.57 0.32 -0.55 8.29 9.18 2efiA16 TYR 49 HA 0.32 0.18 0.89 -0.75 4.56 5.20 2efiA16 TYR 49 HB2 -0.01 -0.04 0.05 -0.04 3.06 3.02 2efiA16 TYR 49 HB3 0.03 0.04 0.04 -0.04 2.98 3.05 2efiA16 TYR 49 HD2 0.14 0.16 -0.15 -0.04 7.15 7.26 2efiA16 TYR 49 HE2 0.20 0.04 -0.23 -0.04 6.85 6.81 2efiA16 PHE 50 H -0.25 0.28 0.10 -0.55 8.34 7.91 2efiA16 PHE 50 HA -1.40 0.06 0.49 -0.75 4.62 3.01 2efiA16 PHE 50 HB2 -2.30 -0.00 0.05 -0.04 3.15 0.86 2efiA16 PHE 50 HB3 -0.61 -0.16 0.18 -0.04 3.06 2.44 2efiA16 PHE 50 HD2 -0.81 -0.05 -0.13 -0.04 7.28 6.25 2efiA16 PHE 50 HE2 -0.21 -0.00 -0.14 -0.04 7.38 6.99 2efiA16 PHE 50 HZ -0.12 0.05 -0.05 -0.04 7.32 7.16 2efiA16 ILE 51 H -0.46 0.31 0.42 -0.55 8.25 7.97 2efiA16 ILE 51 HA -0.39 0.13 0.59 -0.75 4.18 3.75 2efiA16 ILE 51 HB -0.51 0.09 0.12 -0.04 1.89 1.55 2efiA16 ILE 51 HG12 -0.15 0.20 0.14 -0.04 1.49 1.63 2efiA16 ILE 51 HG13 -0.16 -0.06 -0.05 -0.04 1.21 0.89 2efiA16 ILE 51 HG23 -0.48 -0.04 -0.17 -0.04 0.93 0.20 2efiA16 ILE 51 HD13 -0.20 -0.02 -0.26 -0.04 0.88 0.36 2efiA16 HIS 52 H -0.36 0.13 0.15 -0.55 8.41 7.79 2efiA16 HIS 52 HA -0.58 0.17 0.90 -0.75 4.63 4.37 2efiA16 HIS 52 HB2 -0.49 0.07 -0.05 -0.04 3.26 2.75 2efiA16 HIS 52 HB3 -0.34 0.03 0.15 -0.04 3.20 3.00 2efiA16 HIS 52 HD2 -0.18 -0.06 -0.01 -0.04 6.97 6.69 2efiA16 HIS 52 HE1 -0.21 0.18 -0.03 -0.04 7.75 7.65 2efiA16 TYR 53 H -0.64 0.15 -0.05 -0.55 8.29 7.20 2efiA16 TYR 53 HA -0.23 0.11 0.40 -0.75 4.56 4.08 2efiA16 TYR 53 HB2 -0.25 -0.10 0.07 -0.04 3.06 2.74 2efiA16 TYR 53 HB3 -0.19 0.10 -0.04 -0.04 2.98 2.81 2efiA16 TYR 53 HD2 -0.19 -0.00 -0.14 -0.04 7.15 6.78 2efiA16 TYR 53 HE2 -0.24 0.08 -0.12 -0.04 6.85 6.54 2efiA16 SER 54 H -0.11 0.39 0.40 -0.55 8.46 8.60 2efiA16 SER 54 HA -0.26 -0.03 0.37 -0.75 4.49 3.82 2efiA16 SER 54 HB2 -0.02 0.04 0.11 -0.04 3.95 4.03 2efiA16 SER 54 HB3 0.02 -0.03 0.18 -0.04 3.93 4.06 2efiA16 GLY 55 H -0.19 0.17 0.19 -0.55 8.43 8.05 2efiA16 GLY 55 HA2 0.07 0.01 0.39 -0.51 4.01 3.97 2efiA16 GLY 55 HA3 -0.01 0.09 0.57 -0.51 4.01 4.16 2efiA16 TRP 56 H 0.35 0.18 0.16 -0.55 7.97 8.11 2efiA16 TRP 56 HA 0.00 0.15 0.48 -0.75 4.62 4.50 2efiA16 TRP 56 HB2 -0.03 -0.02 0.10 -0.04 3.23 3.24 2efiA16 TRP 56 HB3 -0.03 0.05 0.08 -0.04 3.23 3.29 2efiA16 TRP 56 HD1 -0.00 -0.04 0.04 -0.04 7.22 7.17 2efiA16 TRP 56 HE1 0.00 0.01 -0.02 -0.04 10.20 10.16 2efiA16 TRP 56 HE3 -0.02 0.02 0.04 -0.04 7.59 7.59 2efiA16 TRP 56 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 2efiA16 TRP 56 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 2efiA16 TRP 56 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.14 2efiA16 ASN 57 H 0.04 -0.03 -0.33 -0.55 8.53 7.68 2efiA16 ASN 57 HA -0.11 0.15 0.45 -0.75 4.76 4.50 2efiA16 ASN 57 HB2 -0.26 -0.05 0.10 -0.04 2.88 2.63 2efiA16 ASN 57 HB3 -0.57 -0.01 0.04 -0.04 2.79 2.21 2efiA16 ASN 57 HD21 -0.07 0.04 0.04 -0.04 7.03 6.99 2efiA16 ASN 57 HD22 -0.01 0.05 0.04 -0.04 7.74 7.78 2efiA16 LYS 58 H -0.11 0.13 -0.11 -0.55 8.42 7.78 2efiA16 LYS 58 HA -0.07 -0.03 0.24 -0.75 4.32 3.71 2efiA16 LYS 58 HB2 0.07 -0.05 0.12 -0.04 1.87 1.98 2efiA16 LYS 58 HB3 0.10 0.13 -0.09 -0.04 1.79 1.89 2efiA16 LYS 58 HG2 -0.00 0.07 -0.56 -0.04 1.46 0.93 2efiA16 LYS 58 HG3 -0.02 0.21 -0.14 -0.04 1.46 1.47 2efiA16 LYS 58 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 2efiA16 LYS 58 HD3 0.01 -0.06 0.01 -0.04 1.68 1.61 2efiA16 LYS 58 HE2 -0.09 -0.01 -0.06 -0.04 2.99 2.80 2efiA16 LYS 58 HE3 -0.10 0.03 -0.06 -0.04 2.99 2.81 2efiA16 ASN 59 H -0.34 -0.12 -0.67 -0.55 8.53 6.86 2efiA16 ASN 59 HA -0.08 0.24 0.82 -0.75 4.76 4.99 2efiA16 ASN 59 HB2 -0.27 0.00 0.00 -0.04 2.88 2.58 2efiA16 ASN 59 HB3 -0.25 0.14 0.03 -0.04 2.79 2.67 2efiA16 ASN 59 HD21 -0.47 0.04 -0.02 -0.04 7.03 6.54 2efiA16 ASN 59 HD22 -1.42 -0.01 -0.01 -0.04 7.74 6.25 2efiA16 TRP 60 H -0.26 -0.03 -0.04 -0.55 7.97 7.09 2efiA16 TRP 60 HA 0.07 0.23 0.63 -0.75 4.62 4.79 2efiA16 TRP 60 HB2 -0.01 -0.04 0.06 -0.04 3.23 3.20 2efiA16 TRP 60 HB3 0.05 0.05 0.15 -0.04 3.23 3.43 2efiA16 TRP 60 HD1 0.04 0.10 -0.13 -0.04 7.22 7.19 2efiA16 TRP 60 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 2efiA16 TRP 60 HE3 -0.08 0.00 -0.00 -0.04 7.59 7.47 2efiA16 TRP 60 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2efiA16 TRP 60 HZ3 -0.04 0.03 0.00 -0.04 7.13 7.08 2efiA16 TRP 60 HH2 -0.00 0.02 0.00 -0.04 7.19 7.17 2efiA16 ASP 61 H 0.13 0.12 -0.99 -0.55 8.40 7.12 2efiA16 ASP 61 HA 0.01 -0.02 0.36 -0.75 4.63 4.22 2efiA16 ASP 61 HB2 -0.18 0.12 0.05 -0.04 2.71 2.66 2efiA16 ASP 61 HB3 -0.07 -0.07 -0.02 -0.04 2.70 2.49 2efiA16 GLU 62 H -0.13 0.19 0.20 -0.55 8.60 8.31 2efiA16 GLU 62 HA 0.23 0.12 0.64 -0.75 4.29 4.53 2efiA16 GLU 62 HB2 0.22 0.02 0.06 -0.04 2.09 2.34 2efiA16 GLU 62 HB3 0.22 0.14 -0.12 -0.04 1.99 2.18 2efiA16 GLU 62 HG2 0.21 -0.06 -0.04 -0.04 2.34 2.41 2efiA16 GLU 62 HG3 0.18 -0.02 -0.18 -0.04 2.34 2.28 2efiA16 TRP 63 H 0.43 0.16 0.13 -0.55 7.97 8.14 2efiA16 TRP 63 HA 0.17 0.09 0.70 -0.75 4.62 4.82 2efiA16 TRP 63 HB2 0.08 0.02 0.07 -0.04 3.23 3.37 2efiA16 TRP 63 HB3 0.09 -0.02 -0.10 -0.04 3.23 3.16 2efiA16 TRP 63 HD1 0.05 0.03 -0.05 -0.04 7.22 7.22 2efiA16 TRP 63 HE1 -0.26 0.05 -0.09 -0.04 10.20 9.87 2efiA16 TRP 63 HE3 0.08 -0.03 -0.34 -0.04 7.59 7.26 2efiA16 TRP 63 HZ2 -0.28 0.06 -0.08 -0.04 7.44 7.10 2efiA16 TRP 63 HZ3 0.01 -0.01 -0.36 -0.04 7.13 6.73 2efiA16 TRP 63 HH2 -0.02 0.00 -0.16 -0.04 7.19 6.97 2efiA16 VAL 64 H 0.30 0.35 0.29 -0.55 8.24 8.63 2efiA16 VAL 64 HA 0.21 0.21 0.91 -0.75 4.13 4.71 2efiA16 VAL 64 HB 0.14 -0.04 0.11 -0.04 2.12 2.29 2efiA16 VAL 64 HG13 0.09 0.00 -0.39 -0.04 0.97 0.64 2efiA16 VAL 64 HG23 0.05 0.06 -0.01 -0.04 0.95 1.01 2efiA16 PRO 65 HA 0.30 0.37 0.56 -0.51 4.44 5.16 2efiA16 PRO 65 HB2 0.17 -0.24 0.29 -0.04 2.28 2.45 2efiA16 PRO 65 HB3 0.15 0.12 0.14 -0.04 2.02 2.39 2efiA16 PRO 65 HG2 0.14 -0.26 0.11 -0.04 2.03 1.98 2efiA16 PRO 65 HG3 0.12 0.14 0.11 -0.04 2.03 2.36 2efiA16 PRO 65 HD2 0.16 0.11 0.25 -0.04 3.68 4.16 2efiA16 PRO 65 HD3 0.16 0.22 0.19 -0.04 3.65 4.18 2efiA16 GLU 66 H 0.27 0.18 0.28 -0.55 8.60 8.78 2efiA16 GLU 66 HA -0.09 0.18 0.71 -0.75 4.29 4.33 2efiA16 GLU 66 HB2 0.53 0.06 0.11 -0.04 2.09 2.74 2efiA16 GLU 66 HB3 0.24 0.00 0.10 -0.04 1.99 2.29 2efiA16 GLU 66 HG2 0.35 0.06 0.11 -0.04 2.34 2.83 2efiA16 GLU 66 HG3 0.40 -0.08 0.10 -0.04 2.34 2.72 2efiA16 SER 67 H 0.14 -0.03 -0.01 -0.55 8.46 8.01 2efiA16 SER 67 HA 0.13 0.22 0.66 -0.75 4.49 4.75 2efiA16 SER 67 HB2 0.10 0.00 0.09 -0.04 3.95 4.10 2efiA16 SER 67 HB3 0.10 -0.04 0.09 -0.04 3.93 4.03 2efiA16 ARG 68 H 0.13 -0.04 -0.14 -0.55 8.46 7.85 2efiA16 ARG 68 HA 0.38 0.10 0.43 -0.75 4.34 4.51 2efiA16 ARG 68 HB2 0.14 0.01 0.05 -0.04 1.90 2.07 2efiA16 ARG 68 HB3 0.26 -0.08 0.10 -0.04 1.80 2.03 2efiA16 ARG 68 HG2 0.13 0.03 0.03 -0.04 1.67 1.82 2efiA16 ARG 68 HG3 0.13 -0.06 0.08 -0.04 1.67 1.79 2efiA16 ARG 68 HD2 0.12 0.00 0.07 -0.04 3.22 3.37 2efiA16 ARG 68 HD3 0.19 0.02 0.10 -0.04 3.22 3.48 2efiA16 VAL 69 H -0.04 -0.01 -0.55 -0.55 8.24 7.10 2efiA16 VAL 69 HA -0.22 0.29 0.68 -0.75 4.13 4.13 2efiA16 VAL 69 HB -0.96 0.02 -0.04 -0.04 2.12 1.09 2efiA16 VAL 69 HG13 -0.81 0.02 -0.08 -0.04 0.97 0.07 2efiA16 VAL 69 HG23 -0.33 -0.00 -0.06 -0.04 0.95 0.51 2efiA16 LEU 70 H -0.23 0.18 0.29 -0.55 8.37 8.06 2efiA16 LEU 70 HA 0.12 0.30 0.93 -0.75 4.35 4.95 2efiA16 LEU 70 HB2 -0.08 -0.13 0.15 -0.04 1.64 1.54 2efiA16 LEU 70 HB3 0.01 -0.17 0.20 -0.04 1.64 1.63 2efiA16 LEU 70 HG -0.20 0.24 -0.16 -0.04 1.64 1.48 2efiA16 LEU 70 HD13 -0.20 -0.03 -0.00 -0.04 0.93 0.66 2efiA16 LEU 70 HD23 0.11 0.04 -0.09 -0.04 0.89 0.90 2efiA16 LYS 71 H 0.16 0.15 0.16 -0.55 8.42 8.33 2efiA16 LYS 71 HA 0.40 0.26 0.63 -0.75 4.32 4.86 2efiA16 LYS 71 HB2 0.10 -0.11 0.10 -0.04 1.87 1.91 2efiA16 LYS 71 HB3 0.09 0.06 0.14 -0.04 1.79 2.04 2efiA16 LYS 71 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 2efiA16 LYS 71 HG3 -0.01 0.08 -0.05 -0.04 1.46 1.44 2efiA16 LYS 71 HD2 0.32 -0.01 -0.10 -0.04 1.69 1.87 2efiA16 LYS 71 HD3 0.10 -0.07 0.06 -0.04 1.68 1.74 2efiA16 LYS 71 HE2 -0.17 0.03 -0.03 -0.04 2.99 2.77 2efiA16 LYS 71 HE3 0.07 0.08 0.00 -0.04 2.99 3.10 2efiA16 TYR 72 H 0.10 -0.04 -0.48 -0.55 8.29 7.32 2efiA16 TYR 72 HA -0.01 -0.02 0.18 -0.75 4.56 3.95 2efiA16 TYR 72 HB2 -0.01 0.04 -0.26 -0.04 3.06 2.80 2efiA16 TYR 72 HB3 0.01 0.15 0.07 -0.04 2.98 3.17 2efiA16 TYR 72 HD2 -0.03 -0.08 -0.22 -0.04 7.15 6.78 2efiA16 TYR 72 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.71 2efiA16 VAL 73 H 0.03 -0.09 -0.24 -0.55 8.24 7.39 2efiA16 VAL 73 HA 0.07 0.34 0.87 -0.75 4.13 4.65 2efiA16 VAL 73 HB 0.03 -0.06 0.09 -0.04 2.12 2.13 2efiA16 VAL 73 HG13 0.06 0.12 -0.10 -0.04 0.97 1.00 2efiA16 VAL 73 HG23 0.03 -0.07 -0.02 -0.04 0.95 0.85 2efiA16 ASP 74 H 0.02 0.26 0.13 -0.55 8.40 8.26 2efiA16 ASP 74 HA -0.01 0.11 0.32 -0.75 4.63 4.30 2efiA16 ASP 74 HB2 0.00 -0.03 0.10 -0.04 2.71 2.73 2efiA16 ASP 74 HB3 -0.00 0.08 0.07 -0.04 2.70 2.81 2efiA16 THR 75 H -0.00 0.11 -0.18 -0.55 8.28 7.67 2efiA16 THR 75 HA -0.01 0.10 0.36 -0.75 4.39 4.09 2efiA16 THR 75 HB 0.01 -0.09 0.06 -0.04 4.32 4.26 2efiA16 THR 75 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2efiA16 ASN 76 H -0.01 0.04 -0.18 -0.55 8.53 7.82 2efiA16 ASN 76 HA -0.02 0.09 0.39 -0.75 4.76 4.47 2efiA16 ASN 76 HB2 -0.05 -0.14 0.13 -0.04 2.88 2.79 2efiA16 ASN 76 HB3 -0.10 0.02 0.04 -0.04 2.79 2.71 2efiA16 ASN 76 HD21 0.05 0.10 0.04 -0.04 7.03 7.19 2efiA16 ASN 76 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 2efiA16 LEU 77 H -0.08 0.62 -0.42 -0.55 8.37 7.95 2efiA16 LEU 77 HA -0.19 -0.01 0.44 -0.75 4.35 3.84 2efiA16 LEU 77 HB2 -0.07 0.18 0.10 -0.04 1.64 1.81 2efiA16 LEU 77 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.40 2efiA16 LEU 77 HG -0.19 0.00 -0.43 -0.04 1.64 0.98 2efiA16 LEU 77 HD13 -0.00 0.00 -0.19 -0.04 0.93 0.70 2efiA16 LEU 77 HD23 -0.46 -0.00 -0.12 -0.04 0.89 0.26 2efiA16 GLN 78 H -0.05 0.68 0.03 -0.55 8.47 8.59 2efiA16 GLN 78 HA -0.04 0.01 0.32 -0.75 4.36 3.90 2efiA16 GLN 78 HB2 -0.02 0.12 0.07 -0.04 2.15 2.28 2efiA16 GLN 78 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.04 2efiA16 GLN 78 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.32 2efiA16 GLN 78 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 2efiA16 GLN 78 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 2efiA16 GLN 78 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2efiA16 LYS 79 H -0.05 0.18 -1.03 -0.55 8.42 6.97 2efiA16 LYS 79 HA -0.01 0.15 0.80 -0.75 4.32 4.50 2efiA16 LYS 79 HB2 0.02 0.02 0.02 -0.04 1.87 1.89 2efiA16 LYS 79 HB3 -0.01 0.15 0.17 -0.04 1.79 2.06 2efiA16 LYS 79 HG2 0.04 -0.05 -0.33 -0.04 1.46 1.09 2efiA16 LYS 79 HG3 0.05 0.00 -0.03 -0.04 1.46 1.44 2efiA16 LYS 79 HD2 0.11 0.00 -0.01 -0.04 1.69 1.75 2efiA16 LYS 79 HD3 0.17 0.00 -0.03 -0.04 1.68 1.77 2efiA16 LYS 79 HE2 0.11 -0.00 -0.05 -0.04 2.99 3.01 2efiA16 LYS 79 HE3 0.24 0.02 -0.05 -0.04 2.99 3.17 2efiA16 GLN 80 H -0.09 0.46 0.19 -0.55 8.47 8.48 2efiA16 GLN 80 HA -0.08 -0.04 0.39 -0.75 4.36 3.87 2efiA16 GLN 80 HB2 -0.18 -0.00 0.12 -0.04 2.15 2.04 2efiA16 GLN 80 HB3 -0.17 0.06 0.14 -0.04 2.02 2.01 2efiA16 GLN 80 HG2 -0.15 0.02 -0.17 -0.04 2.40 2.06 2efiA16 GLN 80 HG3 -0.14 -0.02 -0.09 -0.04 2.39 2.10 2efiA16 GLN 80 HE21 -0.11 0.03 -0.09 -0.04 6.97 6.75 2efiA16 GLN 80 HE22 -0.06 -0.00 -0.07 -0.04 7.69 7.51 2efiA16 ARG 81 H -0.08 0.37 -0.75 -0.55 8.46 7.44 2efiA16 ARG 81 HA -0.12 0.08 0.63 -0.75 4.34 4.18 2efiA16 ARG 81 HB2 -0.07 -0.02 -0.03 -0.04 1.90 1.74 2efiA16 ARG 81 HB3 -0.08 -0.01 -0.03 -0.04 1.80 1.64 2efiA16 ARG 81 HG2 -0.05 -0.06 -0.12 -0.04 1.67 1.39 2efiA16 ARG 81 HG3 -0.06 -0.02 -0.20 -0.04 1.67 1.35 2efiA16 ARG 81 HD2 -0.03 0.06 0.00 -0.04 3.22 3.20 2efiA16 ARG 81 HD3 -0.04 0.04 -0.45 -0.04 3.22 2.72 2efiA16 GLU 82 H -0.05 0.25 -0.10 -0.55 8.60 8.16 2efiA16 GLU 82 HA -0.03 0.03 0.43 -0.75 4.29 3.96 2efiA16 GLU 82 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.15 2efiA16 GLU 82 HB3 -0.02 0.32 0.40 -0.04 1.99 2.65 2efiA16 GLU 82 HG2 -0.00 0.08 0.15 -0.04 2.34 2.52 2efiA16 GLU 82 HG3 -0.00 -0.03 -0.37 -0.04 2.34 1.89 2efiA16 LEU 83 H -0.04 0.49 -0.27 -0.55 8.37 8.01 2efiA16 LEU 83 HA -0.01 0.13 0.63 -0.75 4.35 4.35 2efiA16 LEU 83 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.66 2efiA16 LEU 83 HB3 0.03 0.18 0.13 -0.04 1.64 1.94 2efiA16 LEU 83 HG 0.01 0.14 -0.05 -0.04 1.64 1.69 2efiA16 LEU 83 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 2efiA16 LEU 83 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 2efiA16 GLN 84 H -0.11 0.39 -0.00 -0.55 8.47 8.21 2efiA16 GLN 84 HA -0.19 0.01 0.31 -0.75 4.36 3.74 2efiA16 GLN 84 HB2 -0.25 0.07 0.21 -0.04 2.15 2.13 2efiA16 GLN 84 HB3 -0.54 -0.03 0.08 -0.04 2.02 1.49 2efiA16 GLN 84 HG2 -0.84 -0.04 0.10 -0.04 2.40 1.58 2efiA16 GLN 84 HG3 -0.23 0.06 0.26 -0.04 2.39 2.44 2efiA16 GLN 84 HE21 -0.14 0.37 0.14 -0.04 6.97 7.30 2efiA16 GLN 84 HE22 -0.12 -0.17 -0.00 -0.04 7.69 7.36 2efiA16 LYS 85 H -0.09 0.29 -0.74 -0.55 8.42 7.34 2efiA16 LYS 85 HA -0.07 0.09 0.73 -0.75 4.32 4.31 2efiA16 LYS 85 HB2 -0.05 -0.07 0.08 -0.04 1.87 1.78 2efiA16 LYS 85 HB3 -0.07 0.12 0.07 -0.04 1.79 1.86 2efiA16 LYS 85 HG2 -0.04 0.10 0.11 -0.04 1.46 1.59 2efiA16 LYS 85 HG3 -0.03 -0.02 -0.37 -0.04 1.46 1.00 2efiA16 LYS 85 HD2 -0.04 -0.03 -0.08 -0.04 1.69 1.50 2efiA16 LYS 85 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.55 2efiA16 LYS 85 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2efiA16 LYS 85 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2efiA16 ALA 86 H -0.03 0.20 -0.23 -0.55 8.40 7.79 2efiA16 ALA 86 HA -0.01 0.06 0.63 -0.75 4.34 4.27 2efiA16 ALA 86 HB3 -0.01 -0.01 0.24 -0.04 1.41 1.59 2efiA16 ASN 87 H -0.01 0.66 -0.10 -0.55 8.53 8.54 2efiA16 ASN 87 HA 0.02 0.19 0.87 -0.75 4.76 5.08 2efiA16 ASN 87 HB2 0.05 0.10 -0.00 -0.04 2.88 2.98 2efiA16 ASN 87 HB3 0.04 -0.15 0.16 -0.04 2.79 2.80 2efiA16 ASN 87 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2efiA16 ASN 87 HD22 0.02 -0.06 0.04 -0.04 7.74 7.70 2efiA16 GLN 88 H -0.01 0.28 -0.52 -0.55 8.47 7.68 2efiA16 GLN 88 HA -0.00 0.23 0.39 -0.75 4.36 4.22 2efiA16 GLN 88 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.10 2efiA16 GLN 88 HB3 -0.00 -0.04 0.00 -0.04 2.02 1.94 2efiA16 GLN 88 HG2 -0.06 0.18 0.24 -0.04 2.40 2.72 2efiA16 GLN 88 HG3 -0.03 0.22 0.17 -0.04 2.39 2.70 2efiA16 GLN 88 HE21 -0.03 -0.02 0.04 -0.04 6.97 6.92 2efiA16 GLN 88 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 2efiA16 GLU 89 H 0.02 0.08 -0.44 -0.55 8.60 7.72 2efiA16 GLU 89 HA 0.03 0.02 0.37 -0.75 4.29 3.96 2efiA16 GLU 89 HB2 0.02 -0.03 0.06 -0.04 2.09 2.09 2efiA16 GLU 89 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 2efiA16 GLU 89 HG2 0.01 0.02 0.00 -0.04 2.34 2.34 2efiA16 GLU 89 HG3 0.01 -0.00 0.01 -0.04 2.34 2.33 2efiA16 GLN 90 H 0.04 0.08 -0.09 -0.55 8.47 7.95 2efiA16 GLN 90 HA 0.03 0.01 0.34 -0.75 4.36 3.99 2efiA16 GLN 90 HB2 0.03 -0.06 0.14 -0.04 2.15 2.21 2efiA16 GLN 90 HB3 0.06 0.00 0.05 -0.04 2.02 2.09 2efiA16 GLN 90 HG2 0.02 0.05 -0.11 -0.04 2.40 2.31 2efiA16 GLN 90 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 2efiA16 GLN 90 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 2efiA16 GLN 90 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 2efiA16 TYR 91 H 0.15 0.43 -0.15 -0.55 8.29 8.16 2efiA16 TYR 91 HA 0.02 -0.03 0.24 -0.75 4.56 4.05 2efiA16 TYR 91 HB2 -0.05 -0.06 -0.03 -0.04 3.06 2.87 2efiA16 TYR 91 HB3 -0.02 0.08 0.05 -0.04 2.98 3.04 2efiA16 TYR 91 HD2 -0.12 -0.01 -0.17 -0.04 7.15 6.81 2efiA16 TYR 91 HE2 -0.33 0.09 -0.02 -0.04 6.85 6.54 2efiA16 ALA 92 H 0.17 0.54 -0.21 -0.55 8.40 8.35 2efiA16 ALA 92 HA 0.14 -0.00 0.45 -0.75 4.34 4.17 2efiA16 ALA 92 HB3 0.07 0.05 0.13 -0.04 1.41 1.63 2efiA16 GLU 93 H 0.04 0.52 0.11 -0.55 8.60 8.73 2efiA16 GLU 93 HA 0.02 -0.07 0.31 -0.75 4.29 3.80 2efiA16 GLU 93 HB2 0.00 0.25 -0.32 -0.04 2.09 1.98 2efiA16 GLU 93 HB3 -0.00 -0.12 0.25 -0.04 1.99 2.08 2efiA16 GLU 93 HG2 0.00 -0.14 0.07 -0.04 2.34 2.23 2efiA16 GLU 93 HG3 0.02 0.08 0.14 -0.04 2.34 2.54 2efiA16 GLY 94 H 0.03 0.00 -0.70 -0.55 8.43 7.22 2efiA16 GLY 94 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 2efiA16 GLY 94 HA3 0.03 0.19 0.68 -0.51 4.01 4.40 2efiA16 LYS 95 H 0.05 0.55 -0.03 -0.55 8.42 8.43 2efiA16 LYS 95 HA 0.04 0.02 0.47 -0.75 4.32 4.10 2efiA16 LYS 95 HB2 0.07 -0.00 -0.02 -0.04 1.87 1.88 2efiA16 LYS 95 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 2efiA16 LYS 95 HG2 0.08 0.33 0.30 -0.04 1.46 2.13 2efiA16 LYS 95 HG3 0.12 -0.12 0.14 -0.04 1.46 1.57 2efiA16 LYS 95 HD2 0.25 -0.01 -0.04 -0.04 1.69 1.85 2efiA16 LYS 95 HD3 0.15 -0.07 0.01 -0.04 1.68 1.72 2efiA16 LYS 95 HE2 0.06 -0.06 0.07 -0.04 2.99 3.02 2efiA16 LYS 95 HE3 -0.00 0.29 0.11 -0.04 2.99 3.35 2efiA16 MET 96 H 0.03 0.20 0.23 -0.55 8.47 8.39 2efiA16 MET 96 HA 0.03 0.05 0.62 -0.75 4.52 4.47 2efiA16 MET 96 HB2 0.02 0.10 0.10 -0.04 2.15 2.33 2efiA16 MET 96 HB3 0.02 0.00 0.13 -0.04 2.03 2.14 2efiA16 MET 96 HG2 0.01 0.03 0.00 -0.04 2.63 2.63 2efiA16 MET 96 HG3 0.02 -0.15 -0.09 -0.04 2.56 2.30 2efiA16 MET 96 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 2efiA16 ARG 97 H 0.03 0.18 0.13 -0.55 8.46 8.25 2efiA16 ARG 97 HA 0.02 0.06 0.29 -0.75 4.34 3.96 2efiA16 ARG 97 HB2 0.01 -0.06 0.07 -0.04 1.90 1.88 2efiA16 ARG 97 HB3 0.01 0.05 -0.08 -0.04 1.80 1.74 2efiA16 ARG 97 HG2 0.01 0.04 0.07 -0.04 1.67 1.76 2efiA16 ARG 97 HG3 -0.01 0.00 0.02 -0.04 1.67 1.65 2efiA16 ARG 97 HD2 0.01 0.00 0.06 -0.04 3.22 3.25 2efiA16 ARG 97 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2efiA16 GLY 98 H 0.01 0.03 -0.42 -0.55 8.43 7.51 2efiA16 GLY 98 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2efiA16 GLY 98 HA3 0.01 0.18 0.94 -0.51 4.01 4.64 2efiA16 ALA 99 H 0.01 0.24 0.01 -0.55 8.40 8.11 2efiA16 ALA 99 HA 0.00 0.18 0.88 -0.75 4.34 4.65 2efiA16 ALA 99 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2efiA16 ALA 100 H 0.00 0.16 0.04 -0.55 8.40 8.06 2efiA16 ALA 100 HA -0.00 0.20 0.45 -0.75 4.34 4.23 2efiA16 ALA 100 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44