============================================================================= 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 7.612 3.750 1.467 -99.200 -91.000 PHE 27 1.000 0.990 -2.691 8.274 -99.200 -91.000 HIS 28 0.900 -8.262 -3.181 3.353 -99.200 -91.000 TYR 33 0.840 -4.828 -7.571 2.926 -99.200 -91.000 TYR 49 0.840 3.918 7.751 0.264 -99.200 -91.000 PHE 50 1.000 -5.038 5.373 -6.101 -99.200 -91.000 HIS 52 0.900 -3.601 -1.826 -8.683 -99.200 -91.000 TYR 53 0.840 -5.771 -2.666 -0.849 -99.200 -91.000 TRP 56 1.040 -10.236 -9.904 -6.722 -99.200 -91.000 TRP6 56 1.020 -11.631 -10.339 -4.869 -99.200 -91.000 TRP 60 1.040 -14.551 -1.906 -3.272 -99.200 -91.000 TRP6 60 1.020 -14.275 -4.144 -2.579 -99.200 -91.000 TRP 63 1.040 -5.311 8.765 -2.416 -99.200 -91.000 TRP6 63 1.020 -3.182 9.337 -3.258 -99.200 -91.000 TYR 72 0.840 7.166 -6.645 -1.522 -99.200 -91.000 TYR 91 0.840 -4.408 -12.611 2.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2efiA1 GLY 1 HA2 0.01 -0.10 0.19 -0.51 4.01 3.60 2efiA1 GLY 1 HA3 0.01 -0.01 0.13 -0.51 4.01 3.63 2efiA1 SER 2 H 0.00 0.14 0.06 -0.55 8.46 8.11 2efiA1 SER 2 HA 0.00 0.19 0.98 -0.75 4.49 4.91 2efiA1 SER 2 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 2efiA1 SER 2 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 2efiA1 SER 3 H 0.00 0.35 0.14 -0.55 8.46 8.40 2efiA1 SER 3 HA 0.00 0.03 0.41 -0.75 4.49 4.18 2efiA1 SER 3 HB2 0.00 0.10 -0.37 -0.04 3.95 3.64 2efiA1 SER 3 HB3 0.00 0.11 -0.12 -0.04 3.93 3.88 2efiA1 GLY 4 H 0.00 0.09 0.14 -0.55 8.43 8.11 2efiA1 GLY 4 HA2 0.00 0.04 0.44 -0.51 4.01 3.98 2efiA1 GLY 4 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2efiA1 SER 5 H 0.00 0.12 0.11 -0.55 8.46 8.14 2efiA1 SER 5 HA 0.00 0.22 0.85 -0.75 4.49 4.82 2efiA1 SER 5 HB2 0.00 -0.05 0.21 -0.04 3.95 4.07 2efiA1 SER 5 HB3 0.00 0.01 0.12 -0.04 3.93 4.01 2efiA1 SER 6 H 0.00 0.36 -0.08 -0.55 8.46 8.20 2efiA1 SER 6 HA 0.00 0.11 0.76 -0.75 4.49 4.61 2efiA1 SER 6 HB2 0.00 -0.03 -0.06 -0.04 3.95 3.82 2efiA1 SER 6 HB3 0.00 -0.00 -0.06 -0.04 3.93 3.83 2efiA1 GLY 7 H 0.00 0.14 -0.02 -0.55 8.43 8.01 2efiA1 GLY 7 HA2 0.00 -0.06 0.39 -0.51 4.01 3.83 2efiA1 GLY 7 HA3 0.00 0.17 0.54 -0.51 4.01 4.21 2efiA1 MET 8 H 0.00 0.07 0.13 -0.55 8.47 8.12 2efiA1 MET 8 HA 0.00 0.10 0.54 -0.75 4.52 4.41 2efiA1 MET 8 HB2 0.00 -0.03 0.09 -0.04 2.15 2.18 2efiA1 MET 8 HB3 0.00 0.07 0.03 -0.04 2.03 2.09 2efiA1 MET 8 HG2 0.00 0.04 0.05 -0.04 2.63 2.68 2efiA1 MET 8 HG3 0.00 -0.06 0.04 -0.04 2.56 2.50 2efiA1 MET 8 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 2efiA1 ALA 9 H 0.00 0.17 0.21 -0.55 8.40 8.24 2efiA1 ALA 9 HA 0.00 0.17 0.86 -0.75 4.34 4.63 2efiA1 ALA 9 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 2efiA1 PRO 10 HA 0.00 0.08 0.40 -0.51 4.44 4.41 2efiA1 PRO 10 HB2 0.00 -0.04 0.07 -0.04 2.28 2.27 2efiA1 PRO 10 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2efiA1 PRO 10 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 2efiA1 PRO 10 HG3 0.00 0.05 0.04 -0.04 2.03 2.09 2efiA1 PRO 10 HD2 0.00 0.15 0.19 -0.04 3.68 3.98 2efiA1 PRO 10 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 2efiA1 LYS 11 H 0.00 0.11 0.07 -0.55 8.42 8.04 2efiA1 LYS 11 HA 0.00 0.23 0.65 -0.75 4.32 4.45 2efiA1 LYS 11 HB2 0.00 -0.04 0.18 -0.04 1.87 1.97 2efiA1 LYS 11 HB3 0.00 0.02 0.18 -0.04 1.79 1.95 2efiA1 LYS 11 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 2efiA1 LYS 11 HG3 0.00 0.08 -0.03 -0.04 1.46 1.47 2efiA1 LYS 11 HD2 0.00 -0.14 0.06 -0.04 1.69 1.57 2efiA1 LYS 11 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 2efiA1 LYS 11 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 2efiA1 LYS 11 HE3 0.00 0.07 -0.04 -0.04 2.99 2.98 2efiA1 GLN 12 H 0.00 0.37 -0.59 -0.55 8.47 7.70 2efiA1 GLN 12 HA -0.00 0.13 0.82 -0.75 4.36 4.55 2efiA1 GLN 12 HB2 -0.00 -0.09 -0.08 -0.04 2.15 1.94 2efiA1 GLN 12 HB3 0.00 0.11 -0.06 -0.04 2.02 2.03 2efiA1 GLN 12 HG2 -0.00 0.12 0.01 -0.04 2.40 2.48 2efiA1 GLN 12 HG3 -0.01 -0.06 0.11 -0.04 2.39 2.39 2efiA1 GLN 12 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2efiA1 GLN 12 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2efiA1 ASP 13 H -0.01 0.03 0.09 -0.55 8.40 7.96 2efiA1 ASP 13 HA -0.00 0.00 0.28 -0.75 4.63 4.15 2efiA1 ASP 13 HB2 -0.01 0.15 -0.04 -0.04 2.71 2.77 2efiA1 ASP 13 HB3 -0.02 -0.07 0.08 -0.04 2.70 2.65 2efiA1 PRO 14 HA 0.02 0.11 0.42 -0.51 4.44 4.48 2efiA1 PRO 14 HB2 0.03 0.08 -0.08 -0.04 2.28 2.27 2efiA1 PRO 14 HB3 0.02 0.03 0.06 -0.04 2.02 2.10 2efiA1 PRO 14 HG2 0.02 -0.02 -0.14 -0.04 2.03 1.85 2efiA1 PRO 14 HG3 0.02 0.04 -0.09 -0.04 2.03 1.96 2efiA1 PRO 14 HD2 -0.00 -0.00 0.09 -0.04 3.68 3.72 2efiA1 PRO 14 HD3 0.01 0.14 0.07 -0.04 3.65 3.82 2efiA1 LYS 15 H 0.03 0.11 0.13 -0.55 8.42 8.13 2efiA1 LYS 15 HA 0.03 0.19 0.80 -0.75 4.32 4.59 2efiA1 LYS 15 HB2 0.02 -0.03 0.03 -0.04 1.87 1.86 2efiA1 LYS 15 HB3 0.03 -0.01 0.04 -0.04 1.79 1.81 2efiA1 LYS 15 HG2 0.04 0.17 -0.02 -0.04 1.46 1.61 2efiA1 LYS 15 HG3 0.03 -0.03 0.03 -0.04 1.46 1.44 2efiA1 LYS 15 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2efiA1 LYS 15 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 2efiA1 LYS 15 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 2efiA1 LYS 15 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 2efiA1 PRO 16 HA 0.23 -0.01 0.37 -0.51 4.44 4.53 2efiA1 PRO 16 HB2 0.41 0.12 -0.03 -0.04 2.28 2.74 2efiA1 PRO 16 HB3 0.10 0.01 0.03 -0.04 2.02 2.12 2efiA1 PRO 16 HG2 0.11 0.07 -0.03 -0.04 2.03 2.15 2efiA1 PRO 16 HG3 0.07 0.03 0.01 -0.04 2.03 2.09 2efiA1 PRO 16 HD2 0.05 0.08 0.18 -0.04 3.68 3.95 2efiA1 PRO 16 HD3 0.03 0.19 0.14 -0.04 3.65 3.96 2efiA1 LYS 17 H 0.24 -0.00 0.15 -0.55 8.42 8.26 2efiA1 LYS 17 HA -0.07 0.23 0.82 -0.75 4.32 4.55 2efiA1 LYS 17 HB2 -0.60 -0.05 0.10 -0.04 1.87 1.28 2efiA1 LYS 17 HB3 -0.42 -0.00 0.02 -0.04 1.79 1.35 2efiA1 LYS 17 HG2 -0.08 0.06 -0.05 -0.04 1.46 1.36 2efiA1 LYS 17 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.34 2efiA1 LYS 17 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.63 2efiA1 LYS 17 HD3 -0.20 -0.02 0.00 -0.04 1.68 1.42 2efiA1 LYS 17 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 2efiA1 LYS 17 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2efiA1 PHE 18 H 0.11 -0.07 0.09 -0.55 8.34 7.91 2efiA1 PHE 18 HA 0.02 0.16 0.61 -0.75 4.62 4.65 2efiA1 PHE 18 HB2 -0.18 -0.02 -0.08 -0.04 3.15 2.83 2efiA1 PHE 18 HB3 -0.06 0.05 0.00 -0.04 3.06 3.02 2efiA1 PHE 18 HD2 -0.37 -0.01 -0.05 -0.04 7.28 6.82 2efiA1 PHE 18 HE2 -0.09 -0.02 -0.39 -0.04 7.38 6.83 2efiA1 PHE 18 HZ -0.04 0.15 -0.15 -0.04 7.32 7.25 2efiA1 GLN 19 H 0.18 0.15 0.12 -0.55 8.47 8.37 2efiA1 GLN 19 HA 0.16 0.20 0.85 -0.75 4.36 4.81 2efiA1 GLN 19 HB2 0.07 -0.03 0.02 -0.04 2.15 2.18 2efiA1 GLN 19 HB3 0.07 0.06 0.02 -0.04 2.02 2.13 2efiA1 GLN 19 HG2 0.07 -0.00 -0.07 -0.04 2.40 2.36 2efiA1 GLN 19 HG3 0.08 0.05 -0.44 -0.04 2.39 2.04 2efiA1 GLN 19 HE21 0.02 0.10 -0.09 -0.04 6.97 6.96 2efiA1 GLN 19 HE22 0.02 0.02 -0.03 -0.04 7.69 7.67 2efiA1 GLU 20 H 0.10 0.13 0.07 -0.55 8.60 8.35 2efiA1 GLU 20 HA 0.07 0.18 0.38 -0.75 4.29 4.17 2efiA1 GLU 20 HB2 0.06 -0.05 0.09 -0.04 2.09 2.14 2efiA1 GLU 20 HB3 0.05 0.16 -0.01 -0.04 1.99 2.15 2efiA1 GLU 20 HG2 0.10 0.02 -0.39 -0.04 2.34 2.04 2efiA1 GLU 20 HG3 0.12 -0.08 -0.12 -0.04 2.34 2.23 2efiA1 GLY 21 H 0.00 0.69 0.25 -0.55 8.43 8.82 2efiA1 GLY 21 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.77 2efiA1 GLY 21 HA3 -0.00 0.16 0.71 -0.51 4.01 4.36 2efiA1 GLU 22 H 0.02 0.33 -0.50 -0.55 8.60 7.91 2efiA1 GLU 22 HA -0.02 0.05 0.51 -0.75 4.29 4.07 2efiA1 GLU 22 HB2 0.04 0.01 0.02 -0.04 2.09 2.13 2efiA1 GLU 22 HB3 0.07 0.01 0.10 -0.04 1.99 2.13 2efiA1 GLU 22 HG2 0.09 -0.05 -0.02 -0.04 2.34 2.33 2efiA1 GLU 22 HG3 0.03 0.17 -0.13 -0.04 2.34 2.36 2efiA1 ARG 23 H -0.10 0.12 0.21 -0.55 8.46 8.13 2efiA1 ARG 23 HA -0.15 0.06 0.63 -0.75 4.34 4.13 2efiA1 ARG 23 HB2 -0.27 0.01 0.15 -0.04 1.90 1.76 2efiA1 ARG 23 HB3 -0.50 -0.01 0.16 -0.04 1.80 1.41 2efiA1 ARG 23 HG2 -1.07 -0.01 -0.12 -0.04 1.67 0.43 2efiA1 ARG 23 HG3 -0.32 0.04 0.05 -0.04 1.67 1.40 2efiA1 ARG 23 HD2 -0.71 -0.00 0.01 -0.04 3.22 2.47 2efiA1 ARG 23 HD3 -0.83 -0.04 -0.03 -0.04 3.22 2.27 2efiA1 VAL 24 H -0.09 0.63 0.49 -0.55 8.24 8.72 2efiA1 VAL 24 HA 0.14 0.13 0.75 -0.75 4.13 4.40 2efiA1 VAL 24 HB -0.27 -0.04 0.12 -0.04 2.12 1.89 2efiA1 VAL 24 HG13 -0.09 0.07 -0.31 -0.04 0.97 0.61 2efiA1 VAL 24 HG23 -0.20 -0.04 -0.26 -0.04 0.95 0.41 2efiA1 LEU 25 H -0.02 0.11 0.19 -0.55 8.37 8.10 2efiA1 LEU 25 HA 0.02 0.23 1.02 -0.75 4.35 4.86 2efiA1 LEU 25 HB2 -0.16 -0.12 0.15 -0.04 1.64 1.48 2efiA1 LEU 25 HB3 -0.21 0.10 -0.01 -0.04 1.64 1.47 2efiA1 LEU 25 HG -0.08 -0.07 -0.18 -0.04 1.64 1.27 2efiA1 LEU 25 HD13 -0.31 -0.03 -0.14 -0.04 0.93 0.41 2efiA1 LEU 25 HD23 -0.09 0.04 -0.16 -0.04 0.89 0.63 2efiA1 CYS 26 H -0.00 0.38 0.24 -0.55 8.50 8.57 2efiA1 CYS 26 HA -0.05 0.39 0.84 -0.75 4.58 4.99 2efiA1 CYS 26 HB2 -0.04 -0.06 -0.05 -0.04 2.97 2.78 2efiA1 CYS 26 HB3 0.16 0.01 -0.00 -0.04 2.97 3.09 2efiA1 PHE 27 H 0.21 0.22 0.17 -0.55 8.34 8.38 2efiA1 PHE 27 HA 0.16 0.16 0.96 -0.75 4.62 5.14 2efiA1 PHE 27 HB2 0.08 -0.02 0.25 -0.04 3.15 3.42 2efiA1 PHE 27 HB3 0.08 -0.02 0.10 -0.04 3.06 3.18 2efiA1 PHE 27 HD2 0.05 0.08 -0.01 -0.04 7.28 7.36 2efiA1 PHE 27 HE2 0.02 0.00 -0.11 -0.04 7.38 7.25 2efiA1 PHE 27 HZ 0.01 -0.06 -0.07 -0.04 7.32 7.17 2efiA1 HIS 28 H 0.43 0.34 0.08 -0.55 8.41 8.72 2efiA1 HIS 28 HA 0.13 0.19 0.86 -0.75 4.63 5.06 2efiA1 HIS 28 HB2 0.01 -0.06 -0.07 -0.04 3.26 3.10 2efiA1 HIS 28 HB3 -0.51 0.05 0.06 -0.04 3.20 2.76 2efiA1 HIS 28 HD2 -0.86 0.02 0.03 -0.04 6.97 6.11 2efiA1 HIS 28 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71 2efiA1 GLY 29 H 0.23 0.14 -0.27 -0.55 8.43 7.97 2efiA1 GLY 29 HA2 0.00 0.02 0.23 -0.51 4.01 3.76 2efiA1 GLY 29 HA3 -0.00 0.25 0.88 -0.51 4.01 4.63 2efiA1 PRO 30 HA 0.05 0.07 0.37 -0.51 4.44 4.42 2efiA1 PRO 30 HB2 0.03 0.03 0.06 -0.04 2.28 2.35 2efiA1 PRO 30 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2efiA1 PRO 30 HG2 0.02 0.07 -0.06 -0.04 2.03 2.02 2efiA1 PRO 30 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2efiA1 PRO 30 HD2 0.01 0.20 0.19 -0.04 3.68 4.05 2efiA1 PRO 30 HD3 -0.00 0.10 0.15 -0.04 3.65 3.86 2efiA1 LEU 31 H 0.13 0.08 -0.93 -0.55 8.37 7.10 2efiA1 LEU 31 HA 0.02 0.10 0.73 -0.75 4.35 4.45 2efiA1 LEU 31 HB2 -0.22 0.00 -0.14 -0.04 1.64 1.24 2efiA1 LEU 31 HB3 -0.16 0.07 -0.07 -0.04 1.64 1.45 2efiA1 LEU 31 HG 0.02 -0.08 -0.69 -0.04 1.64 0.85 2efiA1 LEU 31 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 2efiA1 LEU 31 HD23 0.06 0.02 -0.18 -0.04 0.89 0.74 2efiA1 LEU 32 H -0.10 0.11 0.11 -0.55 8.37 7.94 2efiA1 LEU 32 HA -0.08 0.20 0.78 -0.75 4.35 4.49 2efiA1 LEU 32 HB2 -0.15 -0.04 0.17 -0.04 1.64 1.57 2efiA1 LEU 32 HB3 -0.21 -0.01 -0.03 -0.04 1.64 1.36 2efiA1 LEU 32 HG -0.28 -0.00 -0.12 -0.04 1.64 1.20 2efiA1 LEU 32 HD13 -0.24 -0.03 -0.02 -0.04 0.93 0.60 2efiA1 LEU 32 HD23 -1.17 -0.00 -0.18 -0.04 0.89 -0.51 2efiA1 TYR 33 H 0.12 0.45 0.27 -0.55 8.29 8.58 2efiA1 TYR 33 HA 0.05 0.19 0.95 -0.75 4.56 4.99 2efiA1 TYR 33 HB2 -0.01 -0.05 0.02 -0.04 3.06 2.99 2efiA1 TYR 33 HB3 -0.08 -0.01 0.05 -0.04 2.98 2.89 2efiA1 TYR 33 HD2 -0.11 -0.08 -0.03 -0.04 7.15 6.88 2efiA1 TYR 33 HE2 -0.38 0.06 -0.14 -0.04 6.85 6.35 2efiA1 GLU 34 H 0.12 0.16 0.17 -0.55 8.60 8.50 2efiA1 GLU 34 HA 0.15 0.08 0.55 -0.75 4.29 4.31 2efiA1 GLU 34 HB2 0.11 0.03 0.12 -0.04 2.09 2.31 2efiA1 GLU 34 HB3 0.07 -0.05 0.18 -0.04 1.99 2.15 2efiA1 GLU 34 HG2 0.03 0.02 -0.22 -0.04 2.34 2.13 2efiA1 GLU 34 HG3 0.13 0.02 0.03 -0.04 2.34 2.48 2efiA1 ALA 35 H 0.07 0.52 0.47 -0.55 8.40 8.91 2efiA1 ALA 35 HA -0.02 0.17 0.66 -0.75 4.34 4.40 2efiA1 ALA 35 HB3 -0.06 -0.03 -0.20 -0.04 1.41 1.08 2efiA1 LYS 36 H -0.07 0.19 0.22 -0.55 8.42 8.20 2efiA1 LYS 36 HA -0.08 0.17 0.97 -0.75 4.32 4.63 2efiA1 LYS 36 HB2 -0.06 0.03 -0.15 -0.04 1.87 1.64 2efiA1 LYS 36 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 2efiA1 LYS 36 HG2 -0.05 0.05 -0.38 -0.04 1.46 1.04 2efiA1 LYS 36 HG3 -0.05 0.14 -0.20 -0.04 1.46 1.31 2efiA1 LYS 36 HD2 -0.08 -0.12 -0.96 -0.04 1.69 0.49 2efiA1 LYS 36 HD3 -0.04 -0.01 -0.25 -0.04 1.68 1.34 2efiA1 LYS 36 HE2 -0.08 0.02 -0.09 -0.04 2.99 2.79 2efiA1 LYS 36 HE3 -0.06 0.05 -0.07 -0.04 2.99 2.86 2efiA1 CYS 37 H -0.06 0.60 0.10 -0.55 8.50 8.59 2efiA1 CYS 37 HA -0.06 0.04 0.33 -0.75 4.58 4.14 2efiA1 CYS 37 HB2 -0.00 0.05 0.01 -0.04 2.97 2.98 2efiA1 CYS 37 HB3 0.05 -0.01 0.13 -0.04 2.97 3.10 2efiA1 VAL 38 H -0.16 0.66 0.44 -0.55 8.24 8.63 2efiA1 VAL 38 HA -0.05 0.03 0.54 -0.75 4.13 3.89 2efiA1 VAL 38 HB -0.14 -0.04 0.10 -0.04 2.12 2.00 2efiA1 VAL 38 HG13 0.07 -0.03 -0.05 -0.04 0.97 0.91 2efiA1 VAL 38 HG23 -0.43 0.03 -0.09 -0.04 0.95 0.42 2efiA1 LYS 39 H 0.00 0.25 0.19 -0.55 8.42 8.31 2efiA1 LYS 39 HA 0.15 0.22 0.65 -0.75 4.32 4.59 2efiA1 LYS 39 HB2 0.09 -0.10 -0.02 -0.04 1.87 1.80 2efiA1 LYS 39 HB3 0.42 -0.01 0.02 -0.04 1.79 2.18 2efiA1 LYS 39 HG2 0.13 0.13 0.06 -0.04 1.46 1.74 2efiA1 LYS 39 HG3 0.18 -0.02 -0.41 -0.04 1.46 1.17 2efiA1 LYS 39 HD2 0.23 -0.06 -0.07 -0.04 1.69 1.75 2efiA1 LYS 39 HD3 0.15 0.02 -0.02 -0.04 1.68 1.78 2efiA1 LYS 39 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 2efiA1 LYS 39 HE3 0.07 0.06 -0.05 -0.04 2.99 3.03 2efiA1 VAL 40 H 0.23 0.24 0.07 -0.55 8.24 8.22 2efiA1 VAL 40 HA 0.14 0.23 1.02 -0.75 4.13 4.77 2efiA1 VAL 40 HB 0.09 -0.02 0.14 -0.04 2.12 2.29 2efiA1 VAL 40 HG13 -0.18 0.06 -0.05 -0.04 0.97 0.77 2efiA1 VAL 40 HG23 0.30 0.06 -0.28 -0.04 0.95 0.99 2efiA1 ALA 41 H 0.18 0.23 -0.00 -0.55 8.40 8.26 2efiA1 ALA 41 HA -0.09 0.23 0.94 -0.75 4.34 4.67 2efiA1 ALA 41 HB3 -0.51 -0.01 -0.05 -0.04 1.41 0.79 2efiA1 ILE 42 H -0.13 0.21 0.16 -0.55 8.25 7.94 2efiA1 ILE 42 HA -0.10 0.22 1.06 -0.75 4.18 4.61 2efiA1 ILE 42 HB -0.05 -0.03 0.10 -0.04 1.89 1.86 2efiA1 ILE 42 HG12 -0.06 -0.04 -0.10 -0.04 1.49 1.25 2efiA1 ILE 42 HG13 -0.09 -0.12 -0.77 -0.04 1.21 0.19 2efiA1 ILE 42 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 2efiA1 ILE 42 HD13 -0.02 0.04 -0.07 -0.04 0.88 0.79 2efiA1 LYS 43 H -0.07 0.73 0.32 -0.55 8.42 8.85 2efiA1 LYS 43 HA -0.06 0.10 0.58 -0.75 4.32 4.19 2efiA1 LYS 43 HB2 -0.14 -0.02 -0.18 -0.04 1.87 1.50 2efiA1 LYS 43 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.71 2efiA1 LYS 43 HG2 -0.08 0.02 0.24 -0.04 1.46 1.60 2efiA1 LYS 43 HG3 -0.13 0.04 -0.17 -0.04 1.46 1.15 2efiA1 LYS 43 HD2 -0.14 -0.01 -0.04 -0.04 1.69 1.45 2efiA1 LYS 43 HD3 -0.08 -0.03 0.04 -0.04 1.68 1.57 2efiA1 LYS 43 HE2 -0.13 -0.00 -0.00 -0.04 2.99 2.82 2efiA1 LYS 43 HE3 -0.10 -0.00 0.00 -0.04 2.99 2.85 2efiA1 ASP 44 H -0.04 0.18 0.15 -0.55 8.40 8.15 2efiA1 ASP 44 HA -0.02 0.05 0.33 -0.75 4.63 4.23 2efiA1 ASP 44 HB2 -0.03 -0.04 -0.11 -0.04 2.71 2.48 2efiA1 ASP 44 HB3 -0.01 0.11 0.01 -0.04 2.70 2.77 2efiA1 LYS 45 H -0.02 -0.04 -0.53 -0.55 8.42 7.28 2efiA1 LYS 45 HA -0.00 -0.01 0.20 -0.75 4.32 3.76 2efiA1 LYS 45 HB2 0.00 0.20 -0.22 -0.04 1.87 1.81 2efiA1 LYS 45 HB3 0.01 -0.00 0.24 -0.04 1.79 1.99 2efiA1 LYS 45 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 2efiA1 LYS 45 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 2efiA1 LYS 45 HD2 -0.01 -0.15 -0.15 -0.04 1.69 1.34 2efiA1 LYS 45 HD3 -0.00 0.05 -0.20 -0.04 1.68 1.48 2efiA1 LYS 45 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2efiA1 LYS 45 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2efiA1 GLN 46 H -0.01 0.40 -0.11 -0.55 8.47 8.21 2efiA1 GLN 46 HA 0.04 0.08 0.67 -0.75 4.36 4.39 2efiA1 GLN 46 HB2 0.05 -0.09 0.07 -0.04 2.15 2.14 2efiA1 GLN 46 HB3 0.02 0.16 -0.30 -0.04 2.02 1.86 2efiA1 GLN 46 HG2 -0.00 0.19 -0.10 -0.04 2.40 2.45 2efiA1 GLN 46 HG3 0.02 -0.10 -0.49 -0.04 2.39 1.78 2efiA1 GLN 46 HE21 -0.00 -0.03 -0.16 -0.04 6.97 6.74 2efiA1 GLN 46 HE22 0.03 -0.01 -0.10 -0.04 7.69 7.58 2efiA1 VAL 47 H 0.08 0.13 0.15 -0.55 8.24 8.05 2efiA1 VAL 47 HA -0.06 0.20 1.03 -0.75 4.13 4.56 2efiA1 VAL 47 HB 0.19 -0.10 0.10 -0.04 2.12 2.26 2efiA1 VAL 47 HG13 -0.21 0.04 -0.10 -0.04 0.97 0.66 2efiA1 VAL 47 HG23 0.05 0.01 -0.24 -0.04 0.95 0.72 2efiA1 LYS 48 H -0.14 0.77 0.36 -0.55 8.42 8.86 2efiA1 LYS 48 HA 0.29 0.21 0.99 -0.75 4.32 5.06 2efiA1 LYS 48 HB2 -0.01 -0.04 -0.08 -0.04 1.87 1.69 2efiA1 LYS 48 HB3 0.48 -0.09 -0.05 -0.04 1.79 2.08 2efiA1 LYS 48 HG2 0.16 -0.01 -0.42 -0.04 1.46 1.15 2efiA1 LYS 48 HG3 0.02 0.01 -0.35 -0.04 1.46 1.10 2efiA1 LYS 48 HD2 0.09 -0.04 -0.23 -0.04 1.69 1.46 2efiA1 LYS 48 HD3 0.24 0.00 -0.47 -0.04 1.68 1.42 2efiA1 LYS 48 HE2 0.08 -0.00 -0.18 -0.04 2.99 2.86 2efiA1 LYS 48 HE3 -0.00 -0.00 -0.19 -0.04 2.99 2.75 2efiA1 TYR 49 H 0.57 0.59 0.31 -0.55 8.29 9.22 2efiA1 TYR 49 HA 0.42 0.13 0.86 -0.75 4.56 5.22 2efiA1 TYR 49 HB2 0.03 -0.04 0.02 -0.04 3.06 3.02 2efiA1 TYR 49 HB3 0.07 0.05 0.01 -0.04 2.98 3.08 2efiA1 TYR 49 HD2 0.17 0.13 -0.24 -0.04 7.15 7.17 2efiA1 TYR 49 HE2 0.23 0.03 -0.22 -0.04 6.85 6.85 2efiA1 PHE 50 H -0.27 0.27 0.03 -0.55 8.34 7.82 2efiA1 PHE 50 HA -1.39 0.06 0.47 -0.75 4.62 3.00 2efiA1 PHE 50 HB2 -2.53 -0.01 0.04 -0.04 3.15 0.60 2efiA1 PHE 50 HB3 -0.63 -0.16 0.19 -0.04 3.06 2.41 2efiA1 PHE 50 HD2 -0.87 -0.04 -0.16 -0.04 7.28 6.17 2efiA1 PHE 50 HE2 -0.20 0.00 -0.19 -0.04 7.38 6.95 2efiA1 PHE 50 HZ -0.10 -0.02 -0.08 -0.04 7.32 7.08 2efiA1 ILE 51 H -0.44 0.33 0.45 -0.55 8.25 8.04 2efiA1 ILE 51 HA -0.34 0.14 0.64 -0.75 4.18 3.87 2efiA1 ILE 51 HB -0.44 0.09 0.13 -0.04 1.89 1.63 2efiA1 ILE 51 HG12 -0.12 0.24 0.15 -0.04 1.49 1.72 2efiA1 ILE 51 HG13 -0.12 -0.04 -0.03 -0.04 1.21 0.97 2efiA1 ILE 51 HG23 -0.34 -0.04 -0.14 -0.04 0.93 0.37 2efiA1 ILE 51 HD13 -0.16 -0.02 -0.25 -0.04 0.88 0.40 2efiA1 HIS 52 H -0.28 0.16 0.18 -0.55 8.41 7.92 2efiA1 HIS 52 HA -0.53 0.14 0.93 -0.75 4.63 4.42 2efiA1 HIS 52 HB2 -0.44 0.04 -0.05 -0.04 3.26 2.77 2efiA1 HIS 52 HB3 -0.26 0.01 0.18 -0.04 3.20 3.08 2efiA1 HIS 52 HD2 -0.20 -0.04 0.05 -0.04 6.97 6.74 2efiA1 HIS 52 HE1 -0.04 0.03 -0.08 -0.04 7.75 7.62 2efiA1 TYR 53 H -0.66 0.16 0.01 -0.55 8.29 7.25 2efiA1 TYR 53 HA -0.20 0.07 0.42 -0.75 4.56 4.10 2efiA1 TYR 53 HB2 -0.26 0.04 0.16 -0.04 3.06 2.96 2efiA1 TYR 53 HB3 -0.21 -0.05 0.03 -0.04 2.98 2.71 2efiA1 TYR 53 HD2 -0.17 0.13 -0.03 -0.04 7.15 7.04 2efiA1 TYR 53 HE2 -0.23 0.04 -0.10 -0.04 6.85 6.51 2efiA1 SER 54 H -0.01 0.48 0.39 -0.55 8.46 8.78 2efiA1 SER 54 HA -0.08 0.07 0.36 -0.75 4.49 4.08 2efiA1 SER 54 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2efiA1 SER 54 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 2efiA1 GLY 55 H -0.04 0.05 -0.07 -0.55 8.43 7.82 2efiA1 GLY 55 HA2 -0.17 0.02 0.32 -0.51 4.01 3.67 2efiA1 GLY 55 HA3 -0.25 0.00 0.28 -0.51 4.01 3.53 2efiA1 TRP 56 H -0.03 0.09 -0.26 -0.55 7.97 7.23 2efiA1 TRP 56 HA -0.09 0.17 0.94 -0.75 4.62 4.88 2efiA1 TRP 56 HB2 -0.19 -0.06 0.00 -0.04 3.23 2.93 2efiA1 TRP 56 HB3 -0.22 0.08 -0.08 -0.04 3.23 2.97 2efiA1 TRP 56 HD1 -0.06 0.06 0.15 -0.04 7.22 7.33 2efiA1 TRP 56 HE1 -0.02 0.01 0.02 -0.04 10.20 10.16 2efiA1 TRP 56 HE3 -0.15 -0.02 -0.05 -0.04 7.59 7.32 2efiA1 TRP 56 HZ2 0.01 -0.03 0.08 -0.04 7.44 7.46 2efiA1 TRP 56 HZ3 0.09 0.04 -0.07 -0.04 7.13 7.15 2efiA1 TRP 56 HH2 0.04 0.06 0.08 -0.04 7.19 7.34 2efiA1 ASN 57 H 0.13 0.12 0.10 -0.55 8.53 8.34 2efiA1 ASN 57 HA 0.08 0.07 0.41 -0.75 4.76 4.57 2efiA1 ASN 57 HB2 0.02 -0.00 0.13 -0.04 2.88 2.98 2efiA1 ASN 57 HB3 0.04 -0.00 -0.03 -0.04 2.79 2.75 2efiA1 ASN 57 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 2efiA1 ASN 57 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 2efiA1 LYS 58 H 0.18 0.14 0.16 -0.55 8.42 8.34 2efiA1 LYS 58 HA 0.02 -0.02 0.34 -0.75 4.32 3.90 2efiA1 LYS 58 HB2 0.01 -0.03 -0.07 -0.04 1.87 1.74 2efiA1 LYS 58 HB3 -0.08 0.11 0.11 -0.04 1.79 1.90 2efiA1 LYS 58 HG2 0.06 -0.02 0.07 -0.04 1.46 1.54 2efiA1 LYS 58 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2efiA1 LYS 58 HD2 -0.05 0.04 0.13 -0.04 1.69 1.77 2efiA1 LYS 58 HD3 -0.02 -0.12 0.08 -0.04 1.68 1.58 2efiA1 LYS 58 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 2efiA1 LYS 58 HE3 0.06 0.01 0.03 -0.04 2.99 3.05 2efiA1 ASN 59 H -0.13 0.24 -0.31 -0.55 8.53 7.79 2efiA1 ASN 59 HA -0.65 0.14 0.50 -0.75 4.76 3.99 2efiA1 ASN 59 HB2 -0.01 0.25 -0.03 -0.04 2.88 3.05 2efiA1 ASN 59 HB3 0.09 -0.09 0.16 -0.04 2.79 2.90 2efiA1 ASN 59 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 2efiA1 ASN 59 HD22 0.34 0.03 -0.05 -0.04 7.74 8.02 2efiA1 TRP 60 H -0.46 0.46 0.14 -0.55 7.97 7.56 2efiA1 TRP 60 HA 0.06 0.01 0.30 -0.75 4.62 4.24 2efiA1 TRP 60 HB2 0.07 0.10 -0.06 -0.04 3.23 3.30 2efiA1 TRP 60 HB3 0.07 -0.01 0.15 -0.04 3.23 3.40 2efiA1 TRP 60 HD1 0.03 -0.00 0.06 -0.04 7.22 7.28 2efiA1 TRP 60 HE1 0.00 -0.01 0.02 -0.04 10.20 10.17 2efiA1 TRP 60 HE3 0.04 0.07 -0.19 -0.04 7.59 7.47 2efiA1 TRP 60 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2efiA1 TRP 60 HZ3 0.14 0.02 -0.06 -0.04 7.13 7.19 2efiA1 TRP 60 HH2 0.07 0.02 -0.03 -0.04 7.19 7.22 2efiA1 ASP 61 H 0.05 -0.08 -0.60 -0.55 8.40 7.23 2efiA1 ASP 61 HA -0.22 0.00 0.27 -0.75 4.63 3.93 2efiA1 ASP 61 HB2 0.16 -0.06 -0.01 -0.04 2.71 2.76 2efiA1 ASP 61 HB3 -0.18 0.06 -0.02 -0.04 2.70 2.52 2efiA1 GLU 62 H -0.26 0.20 0.24 -0.55 8.60 8.23 2efiA1 GLU 62 HA 0.20 0.10 0.72 -0.75 4.29 4.55 2efiA1 GLU 62 HB2 0.16 0.02 0.04 -0.04 2.09 2.28 2efiA1 GLU 62 HB3 0.16 0.16 0.03 -0.04 1.99 2.30 2efiA1 GLU 62 HG2 -0.07 -0.12 -0.01 -0.04 2.34 2.10 2efiA1 GLU 62 HG3 0.19 0.01 -0.06 -0.04 2.34 2.44 2efiA1 TRP 63 H 0.40 0.16 0.14 -0.55 7.97 8.12 2efiA1 TRP 63 HA 0.19 0.06 0.67 -0.75 4.62 4.78 2efiA1 TRP 63 HB2 0.09 0.03 0.08 -0.04 3.23 3.39 2efiA1 TRP 63 HB3 0.09 -0.00 -0.11 -0.04 3.23 3.17 2efiA1 TRP 63 HD1 0.04 0.04 -0.05 -0.04 7.22 7.22 2efiA1 TRP 63 HE1 -0.30 0.04 -0.09 -0.04 10.20 9.81 2efiA1 TRP 63 HE3 0.10 0.00 -0.29 -0.04 7.59 7.36 2efiA1 TRP 63 HZ2 -0.24 0.06 -0.09 -0.04 7.44 7.13 2efiA1 TRP 63 HZ3 0.02 -0.02 -0.34 -0.04 7.13 6.75 2efiA1 TRP 63 HH2 0.01 -0.01 -0.23 -0.04 7.19 6.92 2efiA1 VAL 64 H 0.33 0.30 0.26 -0.55 8.24 8.58 2efiA1 VAL 64 HA 0.22 0.22 0.92 -0.75 4.13 4.74 2efiA1 VAL 64 HB 0.15 -0.02 0.10 -0.04 2.12 2.31 2efiA1 VAL 64 HG13 0.07 0.00 -0.33 -0.04 0.97 0.67 2efiA1 VAL 64 HG23 0.09 0.04 -0.05 -0.04 0.95 1.00 2efiA1 PRO 65 HA 0.26 0.27 0.52 -0.51 4.44 4.97 2efiA1 PRO 65 HB2 0.16 -0.23 0.27 -0.04 2.28 2.44 2efiA1 PRO 65 HB3 0.14 0.12 0.14 -0.04 2.02 2.38 2efiA1 PRO 65 HG2 0.15 -0.18 0.07 -0.04 2.03 2.03 2efiA1 PRO 65 HG3 0.12 0.14 0.10 -0.04 2.03 2.34 2efiA1 PRO 65 HD2 0.17 0.12 0.24 -0.04 3.68 4.17 2efiA1 PRO 65 HD3 0.16 0.22 0.19 -0.04 3.65 4.18 2efiA1 GLU 66 H 0.26 0.18 0.29 -0.55 8.60 8.79 2efiA1 GLU 66 HA 0.19 0.18 0.69 -0.75 4.29 4.60 2efiA1 GLU 66 HB2 0.51 0.09 0.12 -0.04 2.09 2.77 2efiA1 GLU 66 HB3 0.25 -0.01 0.11 -0.04 1.99 2.30 2efiA1 GLU 66 HG2 0.33 0.04 0.14 -0.04 2.34 2.81 2efiA1 GLU 66 HG3 0.41 -0.09 0.10 -0.04 2.34 2.72 2efiA1 SER 67 H 0.16 0.00 0.00 -0.55 8.46 8.08 2efiA1 SER 67 HA 0.15 0.24 0.71 -0.75 4.49 4.83 2efiA1 SER 67 HB2 0.10 -0.02 0.10 -0.04 3.95 4.08 2efiA1 SER 67 HB3 0.09 0.01 0.01 -0.04 3.93 4.00 2efiA1 ARG 68 H 0.14 -0.00 -0.31 -0.55 8.46 7.74 2efiA1 ARG 68 HA 0.36 0.17 0.60 -0.75 4.34 4.71 2efiA1 ARG 68 HB2 0.16 0.00 0.04 -0.04 1.90 2.06 2efiA1 ARG 68 HB3 0.21 -0.09 0.14 -0.04 1.80 2.02 2efiA1 ARG 68 HG2 0.15 0.05 0.03 -0.04 1.67 1.86 2efiA1 ARG 68 HG3 0.13 -0.07 0.03 -0.04 1.67 1.73 2efiA1 ARG 68 HD2 0.17 -0.02 0.11 -0.04 3.22 3.44 2efiA1 ARG 68 HD3 0.21 0.15 0.15 -0.04 3.22 3.69 2efiA1 VAL 69 H 0.02 0.05 -0.60 -0.55 8.24 7.16 2efiA1 VAL 69 HA -0.20 0.31 0.87 -0.75 4.13 4.36 2efiA1 VAL 69 HB -1.03 0.02 -0.04 -0.04 2.12 1.02 2efiA1 VAL 69 HG13 -0.85 0.02 -0.14 -0.04 0.97 -0.05 2efiA1 VAL 69 HG23 -0.25 0.02 -0.15 -0.04 0.95 0.53 2efiA1 LEU 70 H -0.20 0.20 0.25 -0.55 8.37 8.07 2efiA1 LEU 70 HA 0.15 0.28 0.93 -0.75 4.35 4.96 2efiA1 LEU 70 HB2 -0.04 -0.15 0.15 -0.04 1.64 1.56 2efiA1 LEU 70 HB3 0.03 -0.12 0.18 -0.04 1.64 1.68 2efiA1 LEU 70 HG -0.15 0.31 -0.07 -0.04 1.64 1.69 2efiA1 LEU 70 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.70 2efiA1 LEU 70 HD23 0.18 0.06 -0.20 -0.04 0.89 0.89 2efiA1 LYS 71 H 0.20 0.16 0.17 -0.55 8.42 8.39 2efiA1 LYS 71 HA 0.42 0.24 0.54 -0.75 4.32 4.76 2efiA1 LYS 71 HB2 0.11 -0.12 0.10 -0.04 1.87 1.92 2efiA1 LYS 71 HB3 0.11 0.07 0.14 -0.04 1.79 2.07 2efiA1 LYS 71 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 2efiA1 LYS 71 HG3 -0.01 0.08 -0.04 -0.04 1.46 1.46 2efiA1 LYS 71 HD2 0.41 -0.10 -0.05 -0.04 1.69 1.91 2efiA1 LYS 71 HD3 0.11 -0.05 0.07 -0.04 1.68 1.77 2efiA1 LYS 71 HE2 0.06 0.08 0.01 -0.04 2.99 3.10 2efiA1 LYS 71 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.88 2efiA1 TYR 72 H 0.12 -0.08 -0.59 -0.55 8.29 7.18 2efiA1 TYR 72 HA -0.01 -0.04 0.18 -0.75 4.56 3.94 2efiA1 TYR 72 HB2 -0.01 0.12 -0.18 -0.04 3.06 2.95 2efiA1 TYR 72 HB3 0.01 0.14 0.13 -0.04 2.98 3.22 2efiA1 TYR 72 HD2 -0.03 -0.06 -0.18 -0.04 7.15 6.83 2efiA1 TYR 72 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.69 2efiA1 VAL 73 H 0.03 -0.10 -0.26 -0.55 8.24 7.36 2efiA1 VAL 73 HA 0.06 0.33 0.81 -0.75 4.13 4.57 2efiA1 VAL 73 HB 0.03 -0.04 0.09 -0.04 2.12 2.15 2efiA1 VAL 73 HG13 0.06 0.11 -0.11 -0.04 0.97 0.99 2efiA1 VAL 73 HG23 0.03 -0.08 -0.03 -0.04 0.95 0.83 2efiA1 ASP 74 H 0.01 0.25 0.12 -0.55 8.40 8.24 2efiA1 ASP 74 HA -0.03 0.11 0.31 -0.75 4.63 4.27 2efiA1 ASP 74 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.72 2efiA1 ASP 74 HB3 -0.01 0.08 0.06 -0.04 2.70 2.79 2efiA1 THR 75 H -0.00 0.11 -0.17 -0.55 8.28 7.66 2efiA1 THR 75 HA -0.01 0.09 0.34 -0.75 4.39 4.06 2efiA1 THR 75 HB 0.01 -0.09 0.05 -0.04 4.32 4.25 2efiA1 THR 75 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2efiA1 ASN 76 H -0.01 0.03 -0.19 -0.55 8.53 7.82 2efiA1 ASN 76 HA -0.01 0.07 0.38 -0.75 4.76 4.44 2efiA1 ASN 76 HB2 -0.06 -0.00 0.12 -0.04 2.88 2.89 2efiA1 ASN 76 HB3 -0.08 0.02 0.02 -0.04 2.79 2.71 2efiA1 ASN 76 HD21 0.07 0.08 0.05 -0.04 7.03 7.18 2efiA1 ASN 76 HD22 0.04 0.07 0.03 -0.04 7.74 7.83 2efiA1 LEU 77 H -0.10 0.69 -0.28 -0.55 8.37 8.13 2efiA1 LEU 77 HA -0.21 -0.04 0.31 -0.75 4.35 3.66 2efiA1 LEU 77 HB2 -0.09 0.19 0.09 -0.04 1.64 1.79 2efiA1 LEU 77 HB3 -0.12 -0.03 -0.09 -0.04 1.64 1.37 2efiA1 LEU 77 HG -0.22 0.03 -0.44 -0.04 1.64 0.96 2efiA1 LEU 77 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2efiA1 LEU 77 HD23 -0.56 -0.01 -0.12 -0.04 0.89 0.16 2efiA1 GLN 78 H -0.05 0.66 -0.10 -0.55 8.47 8.43 2efiA1 GLN 78 HA -0.04 -0.01 0.32 -0.75 4.36 3.87 2efiA1 GLN 78 HB2 -0.02 0.17 0.13 -0.04 2.15 2.39 2efiA1 GLN 78 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.97 2efiA1 GLN 78 HG2 -0.03 0.20 0.03 -0.04 2.40 2.56 2efiA1 GLN 78 HG3 -0.01 -0.09 0.02 -0.04 2.39 2.27 2efiA1 GLN 78 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2efiA1 GLN 78 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2efiA1 LYS 79 H -0.04 0.34 -0.53 -0.55 8.42 7.64 2efiA1 LYS 79 HA -0.01 0.09 0.66 -0.75 4.32 4.30 2efiA1 LYS 79 HB2 0.03 0.00 0.07 -0.04 1.87 1.93 2efiA1 LYS 79 HB3 0.00 0.11 0.22 -0.04 1.79 2.08 2efiA1 LYS 79 HG2 0.05 -0.02 -0.26 -0.04 1.46 1.18 2efiA1 LYS 79 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.44 2efiA1 LYS 79 HD2 0.13 -0.00 -0.01 -0.04 1.69 1.76 2efiA1 LYS 79 HD3 0.26 0.00 -0.04 -0.04 1.68 1.86 2efiA1 LYS 79 HE2 0.20 0.02 -0.05 -0.04 2.99 3.12 2efiA1 LYS 79 HE3 0.19 0.01 -0.07 -0.04 2.99 3.08 2efiA1 GLN 80 H -0.08 0.45 0.16 -0.55 8.47 8.46 2efiA1 GLN 80 HA -0.10 -0.04 0.36 -0.75 4.36 3.82 2efiA1 GLN 80 HB2 -0.18 -0.03 0.07 -0.04 2.15 1.97 2efiA1 GLN 80 HB3 -0.17 0.05 0.08 -0.04 2.02 1.94 2efiA1 GLN 80 HG2 -0.12 0.04 -0.20 -0.04 2.40 2.07 2efiA1 GLN 80 HG3 -0.14 -0.04 -0.11 -0.04 2.39 2.05 2efiA1 GLN 80 HE21 -0.06 0.02 -0.12 -0.04 6.97 6.77 2efiA1 GLN 80 HE22 -0.04 0.00 -0.09 -0.04 7.69 7.52 2efiA1 ARG 81 H -0.08 0.50 -0.76 -0.55 8.46 7.57 2efiA1 ARG 81 HA -0.09 0.05 0.58 -0.75 4.34 4.13 2efiA1 ARG 81 HB2 -0.07 -0.04 -0.02 -0.04 1.90 1.73 2efiA1 ARG 81 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.63 2efiA1 ARG 81 HG2 -0.06 0.19 -0.04 -0.04 1.67 1.73 2efiA1 ARG 81 HG3 -0.04 0.03 -0.06 -0.04 1.67 1.56 2efiA1 ARG 81 HD2 -0.05 -0.06 -0.17 -0.04 3.22 2.90 2efiA1 ARG 81 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 2efiA1 GLU 82 H -0.04 0.36 0.08 -0.55 8.60 8.45 2efiA1 GLU 82 HA -0.03 -0.01 0.42 -0.75 4.29 3.92 2efiA1 GLU 82 HB2 -0.01 -0.07 0.16 -0.04 2.09 2.13 2efiA1 GLU 82 HB3 -0.02 0.32 0.39 -0.04 1.99 2.64 2efiA1 GLU 82 HG2 -0.00 0.08 0.15 -0.04 2.34 2.53 2efiA1 GLU 82 HG3 -0.00 -0.03 -0.32 -0.04 2.34 1.94 2efiA1 LEU 83 H -0.03 0.55 -0.34 -0.55 8.37 8.01 2efiA1 LEU 83 HA 0.00 0.08 0.60 -0.75 4.35 4.28 2efiA1 LEU 83 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 2efiA1 LEU 83 HB3 0.02 0.16 0.14 -0.04 1.64 1.91 2efiA1 LEU 83 HG 0.01 0.12 -0.12 -0.04 1.64 1.61 2efiA1 LEU 83 HD13 0.09 -0.04 -0.13 -0.04 0.93 0.80 2efiA1 LEU 83 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2efiA1 GLN 84 H -0.06 0.40 -0.00 -0.55 8.47 8.26 2efiA1 GLN 84 HA -0.07 0.05 0.38 -0.75 4.36 3.96 2efiA1 GLN 84 HB2 -0.14 0.07 0.29 -0.04 2.15 2.33 2efiA1 GLN 84 HB3 -0.28 -0.06 0.04 -0.04 2.02 1.69 2efiA1 GLN 84 HG2 -0.26 -0.02 0.13 -0.04 2.40 2.22 2efiA1 GLN 84 HG3 -0.10 0.11 0.23 -0.04 2.39 2.58 2efiA1 GLN 84 HE21 -0.09 0.14 0.01 -0.04 6.97 6.99 2efiA1 GLN 84 HE22 -0.08 -0.13 -0.02 -0.04 7.69 7.42 2efiA1 LYS 85 H -0.06 0.39 -0.58 -0.55 8.42 7.61 2efiA1 LYS 85 HA -0.07 0.09 0.65 -0.75 4.32 4.23 2efiA1 LYS 85 HB2 -0.05 -0.08 0.01 -0.04 1.87 1.71 2efiA1 LYS 85 HB3 -0.06 0.01 -0.00 -0.04 1.79 1.69 2efiA1 LYS 85 HG2 -0.04 0.11 0.10 -0.04 1.46 1.59 2efiA1 LYS 85 HG3 -0.03 0.04 -0.28 -0.04 1.46 1.16 2efiA1 LYS 85 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.49 2efiA1 LYS 85 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.52 2efiA1 LYS 85 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2efiA1 LYS 85 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.86 2efiA1 ALA 86 H -0.03 0.28 -0.17 -0.55 8.40 7.93 2efiA1 ALA 86 HA -0.01 -0.05 0.44 -0.75 4.34 3.97 2efiA1 ALA 86 HB3 -0.00 -0.03 0.23 -0.04 1.41 1.56 2efiA1 ASN 87 H 0.00 0.61 -0.28 -0.55 8.53 8.32 2efiA1 ASN 87 HA 0.01 0.08 0.88 -0.75 4.76 4.98 2efiA1 ASN 87 HB2 0.04 0.03 0.09 -0.04 2.88 3.00 2efiA1 ASN 87 HB3 0.03 -0.12 0.02 -0.04 2.79 2.67 2efiA1 ASN 87 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.89 2efiA1 ASN 87 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2efiA1 GLN 88 H 0.00 0.17 -0.00 -0.55 8.47 8.09 2efiA1 GLN 88 HA -0.02 0.30 0.61 -0.75 4.36 4.49 2efiA1 GLN 88 HB2 -0.01 -0.13 0.18 -0.04 2.15 2.16 2efiA1 GLN 88 HB3 -0.02 0.01 0.02 -0.04 2.02 1.98 2efiA1 GLN 88 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 2efiA1 GLN 88 HG3 -0.06 0.18 0.04 -0.04 2.39 2.51 2efiA1 GLN 88 HE21 -0.04 -0.10 0.05 -0.04 6.97 6.84 2efiA1 GLN 88 HE22 -0.02 0.02 0.06 -0.04 7.69 7.71 2efiA1 GLU 89 H 0.01 0.12 0.09 -0.55 8.60 8.28 2efiA1 GLU 89 HA 0.03 0.08 0.35 -0.75 4.29 3.99 2efiA1 GLU 89 HB2 0.02 -0.05 0.15 -0.04 2.09 2.17 2efiA1 GLU 89 HB3 0.02 0.06 -0.00 -0.04 1.99 2.03 2efiA1 GLU 89 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2efiA1 GLU 89 HG3 0.01 -0.01 0.10 -0.04 2.34 2.41 2efiA1 GLN 90 H 0.04 0.06 -0.20 -0.55 8.47 7.82 2efiA1 GLN 90 HA 0.03 0.02 0.31 -0.75 4.36 3.96 2efiA1 GLN 90 HB2 0.04 -0.03 -0.05 -0.04 2.15 2.07 2efiA1 GLN 90 HB3 0.03 0.09 -0.11 -0.04 2.02 1.99 2efiA1 GLN 90 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 2efiA1 GLN 90 HG3 0.02 -0.08 0.03 -0.04 2.39 2.32 2efiA1 GLN 90 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 2efiA1 GLN 90 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 2efiA1 TYR 91 H 0.14 0.16 -0.47 -0.55 8.29 7.57 2efiA1 TYR 91 HA 0.02 -0.02 0.34 -0.75 4.56 4.13 2efiA1 TYR 91 HB2 -0.06 0.16 0.20 -0.04 3.06 3.32 2efiA1 TYR 91 HB3 -0.05 0.07 0.15 -0.04 2.98 3.11 2efiA1 TYR 91 HD2 -0.12 0.02 -0.13 -0.04 7.15 6.88 2efiA1 TYR 91 HE2 -0.29 0.03 0.02 -0.04 6.85 6.57 2efiA1 ALA 92 H 0.13 0.49 -0.17 -0.55 8.40 8.31 2efiA1 ALA 92 HA 0.11 -0.02 0.45 -0.75 4.34 4.13 2efiA1 ALA 92 HB3 0.05 -0.04 0.06 -0.04 1.41 1.44 2efiA1 GLU 93 H 0.06 0.59 -0.00 -0.55 8.60 8.70 2efiA1 GLU 93 HA 0.05 -0.12 0.35 -0.75 4.29 3.82 2efiA1 GLU 93 HB2 0.03 0.30 0.17 -0.04 2.09 2.55 2efiA1 GLU 93 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 2efiA1 GLU 93 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 2efiA1 GLU 93 HG3 0.03 0.04 -0.10 -0.04 2.34 2.27 2efiA1 GLY 94 H 0.07 0.05 0.14 -0.55 8.43 8.15 2efiA1 GLY 94 HA2 0.12 -0.08 0.40 -0.51 4.01 3.93 2efiA1 GLY 94 HA3 0.11 0.18 0.73 -0.51 4.01 4.52 2efiA1 LYS 95 H 0.08 0.60 -0.45 -0.55 8.42 8.10 2efiA1 LYS 95 HA 0.29 -0.01 0.45 -0.75 4.32 4.29 2efiA1 LYS 95 HB2 0.02 0.29 0.13 -0.04 1.87 2.27 2efiA1 LYS 95 HB3 -0.03 -0.08 -0.08 -0.04 1.79 1.56 2efiA1 LYS 95 HG2 -0.69 -0.09 0.01 -0.04 1.46 0.65 2efiA1 LYS 95 HG3 -0.21 0.03 0.01 -0.04 1.46 1.25 2efiA1 LYS 95 HD2 0.04 0.33 0.07 -0.04 1.69 2.10 2efiA1 LYS 95 HD3 -0.07 -0.09 -0.02 -0.04 1.68 1.47 2efiA1 LYS 95 HE2 0.12 -0.06 -0.00 -0.04 2.99 3.01 2efiA1 LYS 95 HE3 -0.41 -0.08 -0.01 -0.04 2.99 2.45 2efiA1 MET 96 H 0.50 0.12 0.12 -0.55 8.47 8.67 2efiA1 MET 96 HA 0.15 0.08 0.82 -0.75 4.52 4.82 2efiA1 MET 96 HB2 0.24 -0.00 0.12 -0.04 2.15 2.47 2efiA1 MET 96 HB3 0.25 -0.00 0.22 -0.04 2.03 2.45 2efiA1 MET 96 HG2 0.09 0.11 -0.04 -0.04 2.63 2.75 2efiA1 MET 96 HG3 0.09 -0.02 0.03 -0.04 2.56 2.62 2efiA1 MET 96 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2efiA1 ARG 97 H 0.09 0.15 0.08 -0.55 8.46 8.22 2efiA1 ARG 97 HA 0.06 0.08 0.25 -0.75 4.34 3.98 2efiA1 ARG 97 HB2 0.03 -0.04 0.13 -0.04 1.90 1.98 2efiA1 ARG 97 HB3 0.05 0.05 0.10 -0.04 1.80 1.95 2efiA1 ARG 97 HG2 0.05 -0.01 -0.06 -0.04 1.67 1.60 2efiA1 ARG 97 HG3 0.04 0.02 -0.37 -0.04 1.67 1.32 2efiA1 ARG 97 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 2efiA1 ARG 97 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2efiA1 GLY 98 H 0.03 0.15 0.14 -0.55 8.43 8.21 2efiA1 GLY 98 HA2 0.03 -0.04 0.26 -0.51 4.01 3.76 2efiA1 GLY 98 HA3 0.05 0.25 0.87 -0.51 4.01 4.67 2efiA1 ALA 99 H 0.03 0.14 0.13 -0.55 8.40 8.15 2efiA1 ALA 99 HA 0.02 0.03 0.33 -0.75 4.34 3.97 2efiA1 ALA 99 HB3 0.03 0.02 -0.01 -0.04 1.41 1.40 2efiA1 ALA 100 H 0.02 -0.04 -0.32 -0.55 8.40 7.51 2efiA1 ALA 100 HA 0.01 0.23 0.39 -0.75 4.34 4.21 2efiA1 ALA 100 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.37