============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 10 0.900 4.888 17.237 -0.212 -99.200 -91.000 HIS 13 0.900 3.762 8.253 -4.820 -99.200 -91.000 TYR 34 0.840 -12.133 26.237 3.425 -99.200 -91.000 TRP 39 1.040 -10.942 16.406 -0.806 -99.200 -91.000 TRP6 39 1.020 -8.906 15.215 -0.769 -99.200 -91.000 PHE 40 1.000 -11.686 18.286 -9.106 -99.200 -91.000 TYR 41 0.840 -11.635 7.530 -7.854 -99.200 -91.000 PHE 43 1.000 -7.623 14.630 -17.003 -99.200 -91.000 TRP 50 1.040 -17.366 24.147 1.800 -99.200 -91.000 TRP6 50 1.020 -19.323 23.558 2.979 -99.200 -91.000 TYR 57 0.840 -20.999 14.216 0.552 -99.200 -91.000 PHE 58 1.000 -19.445 17.303 -7.702 -99.200 -91.000 PHE 62 1.000 -13.192 6.816 -3.399 -99.200 -91.000 TYR 76 0.840 -11.623 12.757 8.379 -99.200 -91.000 TYR 88 0.840 -7.951 9.608 -3.639 -99.200 -91.000 TRP 102 1.040 -1.763 20.853 -1.603 -99.200 -91.000 TRP6 102 1.020 -3.516 22.425 -1.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2edoA9 GLY 1 HA2 -0.12 -0.07 0.21 -0.51 4.01 3.52 2edoA9 GLY 1 HA3 -0.09 -0.07 0.14 -0.51 4.01 3.49 2edoA9 SER 2 H -0.03 0.14 0.06 -0.55 8.46 8.09 2edoA9 SER 2 HA -0.01 0.10 0.75 -0.75 4.49 4.57 2edoA9 SER 2 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.04 2edoA9 SER 2 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.91 2edoA9 SER 3 H 0.00 0.18 0.18 -0.55 8.46 8.28 2edoA9 SER 3 HA 0.01 0.05 0.29 -0.75 4.49 4.08 2edoA9 SER 3 HB2 -0.00 -0.07 -0.00 -0.04 3.95 3.84 2edoA9 SER 3 HB3 -0.00 0.09 -0.07 -0.04 3.93 3.91 2edoA9 GLY 4 H 0.01 0.01 -0.57 -0.55 8.43 7.34 2edoA9 GLY 4 HA2 -0.00 0.10 0.30 -0.51 4.01 3.90 2edoA9 GLY 4 HA3 0.00 -0.08 0.22 -0.51 4.01 3.64 2edoA9 SER 5 H 0.01 -0.03 -0.09 -0.55 8.46 7.80 2edoA9 SER 5 HA -0.02 0.08 0.54 -0.75 4.49 4.34 2edoA9 SER 5 HB2 -0.03 -0.00 0.02 -0.04 3.95 3.89 2edoA9 SER 5 HB3 -0.03 0.10 -0.23 -0.04 3.93 3.73 2edoA9 SER 6 H -0.03 0.05 0.13 -0.55 8.46 8.05 2edoA9 SER 6 HA -0.02 0.17 0.49 -0.75 4.49 4.38 2edoA9 SER 6 HB2 -0.03 -0.09 0.16 -0.04 3.95 3.95 2edoA9 SER 6 HB3 -0.02 0.00 0.01 -0.04 3.93 3.88 2edoA9 GLY 7 H -0.05 -0.04 -0.05 -0.55 8.43 7.76 2edoA9 GLY 7 HA2 -0.03 0.15 0.58 -0.51 4.01 4.20 2edoA9 GLY 7 HA3 -0.06 -0.07 0.39 -0.51 4.01 3.76 2edoA9 GLN 8 H -0.07 0.05 0.12 -0.55 8.47 8.02 2edoA9 GLN 8 HA -0.00 0.20 0.65 -0.75 4.36 4.46 2edoA9 GLN 8 HB2 -0.06 -0.01 0.11 -0.04 2.15 2.14 2edoA9 GLN 8 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.02 2edoA9 GLN 8 HG2 0.01 0.06 0.01 -0.04 2.40 2.45 2edoA9 GLN 8 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 2edoA9 GLN 8 HE21 0.06 -0.02 0.05 -0.04 6.97 7.01 2edoA9 GLN 8 HE22 0.06 0.02 0.02 -0.04 7.69 7.75 2edoA9 GLY 9 H 0.04 0.07 0.12 -0.55 8.43 8.12 2edoA9 GLY 9 HA2 0.08 -0.03 0.40 -0.51 4.01 3.94 2edoA9 GLY 9 HA3 -0.21 0.22 0.67 -0.51 4.01 4.18 2edoA9 HIS 10 H 0.18 -0.00 0.12 -0.55 8.41 8.17 2edoA9 HIS 10 HA 0.02 -0.00 0.37 -0.75 4.63 4.26 2edoA9 HIS 10 HB2 0.02 0.17 0.10 -0.04 3.26 3.51 2edoA9 HIS 10 HB3 0.04 -0.05 0.14 -0.04 3.20 3.29 2edoA9 HIS 10 HD2 0.04 0.33 -0.44 -0.04 6.97 6.85 2edoA9 HIS 10 HE1 0.06 -0.05 0.01 -0.04 7.75 7.73 2edoA9 LEU 11 H 0.08 0.00 0.19 -0.55 8.37 8.10 2edoA9 LEU 11 HA 0.03 0.08 0.59 -0.75 4.35 4.30 2edoA9 LEU 11 HB2 0.03 -0.05 0.12 -0.04 1.64 1.71 2edoA9 LEU 11 HB3 0.02 -0.03 0.18 -0.04 1.64 1.77 2edoA9 LEU 11 HG 0.13 0.11 -0.39 -0.04 1.64 1.44 2edoA9 LEU 11 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 2edoA9 LEU 11 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 2edoA9 VAL 12 H 0.06 0.53 0.43 -0.55 8.24 8.71 2edoA9 VAL 12 HA 0.18 0.17 0.78 -0.75 4.13 4.51 2edoA9 VAL 12 HB 0.09 -0.00 0.16 -0.04 2.12 2.33 2edoA9 VAL 12 HG13 0.13 -0.05 -0.11 -0.04 0.97 0.90 2edoA9 VAL 12 HG23 -0.08 0.00 -0.03 -0.04 0.95 0.80 2edoA9 HIS 13 H 0.20 0.21 0.12 -0.55 8.41 8.39 2edoA9 HIS 13 HA 0.08 0.17 1.02 -0.75 4.63 5.15 2edoA9 HIS 13 HB2 0.06 0.00 0.13 -0.04 3.26 3.42 2edoA9 HIS 13 HB3 0.06 0.06 0.04 -0.04 3.20 3.31 2edoA9 HIS 13 HD2 0.07 0.13 -0.37 -0.04 6.97 6.76 2edoA9 HIS 13 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 2edoA9 MET 14 H 0.09 0.23 -0.09 -0.55 8.47 8.15 2edoA9 MET 14 HA 0.07 0.13 0.55 -0.75 4.52 4.51 2edoA9 MET 14 HB2 0.05 0.02 -0.10 -0.04 2.15 2.08 2edoA9 MET 14 HB3 0.03 -0.06 -0.06 -0.04 2.03 1.89 2edoA9 MET 14 HG2 0.05 0.01 -0.11 -0.04 2.63 2.55 2edoA9 MET 14 HG3 -0.00 -0.03 -0.09 -0.04 2.56 2.39 2edoA9 MET 14 HE3 -0.02 0.04 -0.07 -0.04 2.10 2.01 2edoA9 THR 15 H 0.04 0.15 0.07 -0.55 8.28 7.99 2edoA9 THR 15 HA 0.03 0.29 0.75 -0.75 4.39 4.72 2edoA9 THR 15 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 2edoA9 THR 15 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 2edoA9 VAL 16 H 0.03 0.47 0.17 -0.55 8.24 8.36 2edoA9 VAL 16 HA 0.02 0.20 0.77 -0.75 4.13 4.37 2edoA9 VAL 16 HB 0.01 -0.02 0.06 -0.04 2.12 2.12 2edoA9 VAL 16 HG13 0.01 0.05 -0.23 -0.04 0.97 0.77 2edoA9 VAL 16 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.67 2edoA9 VAL 17 H 0.01 0.14 0.10 -0.55 8.24 7.94 2edoA9 VAL 17 HA 0.02 0.15 0.80 -0.75 4.13 4.34 2edoA9 VAL 17 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 2edoA9 VAL 17 HG13 0.01 0.07 -0.08 -0.04 0.97 0.92 2edoA9 VAL 17 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 2edoA9 SER 18 H 0.01 0.44 0.20 -0.55 8.46 8.57 2edoA9 SER 18 HA 0.01 -0.07 0.20 -0.75 4.49 3.87 2edoA9 SER 18 HB2 0.01 0.07 0.10 -0.04 3.95 4.09 2edoA9 SER 18 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2edoA9 GLY 19 H -0.01 0.23 -0.10 -0.55 8.43 8.01 2edoA9 GLY 19 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.64 2edoA9 GLY 19 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 2edoA9 SER 20 H -0.00 0.11 -0.30 -0.55 8.46 7.72 2edoA9 SER 20 HA -0.01 0.17 0.91 -0.75 4.49 4.81 2edoA9 SER 20 HB2 0.00 -0.04 0.03 -0.04 3.95 3.90 2edoA9 SER 20 HB3 0.00 0.13 -0.16 -0.04 3.93 3.86 2edoA9 ASN 21 H -0.01 0.16 0.13 -0.55 8.53 8.27 2edoA9 ASN 21 HA -0.00 0.19 0.59 -0.75 4.76 4.79 2edoA9 ASN 21 HB2 -0.01 0.06 -0.01 -0.04 2.88 2.88 2edoA9 ASN 21 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.80 2edoA9 ASN 21 HD21 -0.01 0.01 0.07 -0.04 7.03 7.06 2edoA9 ASN 21 HD22 -0.00 0.03 0.16 -0.04 7.74 7.89 2edoA9 VAL 22 H 0.00 0.51 0.39 -0.55 8.24 8.59 2edoA9 VAL 22 HA 0.00 0.15 0.69 -0.75 4.13 4.22 2edoA9 VAL 22 HB -0.00 0.06 0.03 -0.04 2.12 2.17 2edoA9 VAL 22 HG13 -0.06 -0.06 -0.04 -0.04 0.97 0.76 2edoA9 VAL 22 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.79 2edoA9 THR 23 H -0.02 0.17 0.05 -0.55 8.28 7.93 2edoA9 THR 23 HA -0.02 0.28 0.78 -0.75 4.39 4.68 2edoA9 THR 23 HB 0.05 -0.01 0.05 -0.04 4.32 4.37 2edoA9 THR 23 HG23 0.17 -0.01 -0.29 -0.04 1.22 1.05 2edoA9 LEU 24 H -0.26 0.62 0.19 -0.55 8.37 8.38 2edoA9 LEU 24 HA -0.03 0.13 0.75 -0.75 4.35 4.45 2edoA9 LEU 24 HB2 -0.44 -0.07 0.21 -0.04 1.64 1.29 2edoA9 LEU 24 HB3 0.18 0.04 0.01 -0.04 1.64 1.82 2edoA9 LEU 24 HG -0.36 0.01 -0.02 -0.04 1.64 1.22 2edoA9 LEU 24 HD13 -0.84 0.01 -0.03 -0.04 0.93 0.03 2edoA9 LEU 24 HD23 -0.20 0.02 -0.12 -0.04 0.89 0.54 2edoA9 ASN 25 H 0.02 0.25 0.01 -0.55 8.53 8.27 2edoA9 ASN 25 HA 0.02 0.18 0.80 -0.75 4.76 5.01 2edoA9 ASN 25 HB2 -0.03 0.10 -0.11 -0.04 2.88 2.80 2edoA9 ASN 25 HB3 -0.01 -0.04 -0.23 -0.04 2.79 2.47 2edoA9 ASN 25 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2edoA9 ASN 25 HD22 -0.01 0.03 0.08 -0.04 7.74 7.80 2edoA9 ILE 26 H -0.10 0.17 -0.06 -0.55 8.25 7.72 2edoA9 ILE 26 HA -0.23 -0.05 0.28 -0.75 4.18 3.43 2edoA9 ILE 26 HB -1.44 -0.01 -0.09 -0.04 1.89 0.31 2edoA9 ILE 26 HG12 -0.48 0.02 0.02 -0.04 1.49 1.01 2edoA9 ILE 26 HG13 -0.48 -0.00 -0.16 -0.04 1.21 0.52 2edoA9 ILE 26 HG23 -0.63 0.01 0.02 -0.04 0.93 0.29 2edoA9 ILE 26 HD13 -1.41 -0.01 -0.08 -0.04 0.88 -0.66 2edoA9 SER 27 H -0.11 0.07 0.14 -0.55 8.46 8.02 2edoA9 SER 27 HA -0.01 0.12 0.38 -0.75 4.49 4.23 2edoA9 SER 27 HB2 0.18 -0.07 0.13 -0.04 3.95 4.14 2edoA9 SER 27 HB3 0.16 0.01 0.03 -0.04 3.93 4.09 2edoA9 GLU 28 H -0.13 -0.01 -0.27 -0.55 8.60 7.64 2edoA9 GLU 28 HA 0.04 0.05 0.52 -0.75 4.29 4.14 2edoA9 GLU 28 HB2 0.25 -0.07 0.06 -0.04 2.09 2.29 2edoA9 GLU 28 HB3 0.31 -0.05 0.07 -0.04 1.99 2.28 2edoA9 GLU 28 HG2 0.42 -0.09 -0.05 -0.04 2.34 2.58 2edoA9 GLU 28 HG3 0.17 0.26 -0.32 -0.04 2.34 2.42 2edoA9 SER 29 H -0.03 0.17 0.22 -0.55 8.46 8.27 2edoA9 SER 29 HA -0.10 0.02 0.28 -0.75 4.49 3.94 2edoA9 SER 29 HB2 -0.01 0.05 0.02 -0.04 3.95 3.97 2edoA9 SER 29 HB3 -0.02 0.01 0.14 -0.04 3.93 4.02 2edoA9 LEU 30 H -0.11 0.08 0.12 -0.55 8.37 7.91 2edoA9 LEU 30 HA -0.08 0.06 0.33 -0.75 4.35 3.91 2edoA9 LEU 30 HB2 0.04 0.01 0.03 -0.04 1.64 1.68 2edoA9 LEU 30 HB3 0.17 0.01 -0.08 -0.04 1.64 1.70 2edoA9 LEU 30 HG -0.26 0.01 0.05 -0.04 1.64 1.40 2edoA9 LEU 30 HD13 -0.03 0.08 -0.04 -0.04 0.93 0.89 2edoA9 LEU 30 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 2edoA9 PRO 31 HA 0.10 0.06 0.43 -0.51 4.44 4.52 2edoA9 PRO 31 HB2 0.12 0.02 -0.03 -0.04 2.28 2.35 2edoA9 PRO 31 HB3 0.14 0.01 0.06 -0.04 2.02 2.19 2edoA9 PRO 31 HG2 0.24 -0.02 0.07 -0.04 2.03 2.28 2edoA9 PRO 31 HG3 0.21 -0.02 -0.06 -0.04 2.03 2.12 2edoA9 PRO 31 HD2 0.18 0.07 0.14 -0.04 3.68 4.03 2edoA9 PRO 31 HD3 0.27 0.16 0.11 -0.04 3.65 4.16 2edoA9 GLU 32 H 0.05 0.14 0.16 -0.55 8.60 8.40 2edoA9 GLU 32 HA 0.01 -0.01 0.31 -0.75 4.29 3.85 2edoA9 GLU 32 HB2 0.00 0.03 0.02 -0.04 2.09 2.09 2edoA9 GLU 32 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 2edoA9 GLU 32 HG2 0.04 -0.09 0.07 -0.04 2.34 2.31 2edoA9 GLU 32 HG3 0.02 0.04 -0.00 -0.04 2.34 2.35 2edoA9 ASN 33 H -0.08 0.06 0.15 -0.55 8.53 8.12 2edoA9 ASN 33 HA -0.23 -0.00 0.39 -0.75 4.76 4.16 2edoA9 ASN 33 HB2 -0.02 0.14 0.05 -0.04 2.88 3.02 2edoA9 ASN 33 HB3 -0.05 0.03 0.21 -0.04 2.79 2.94 2edoA9 ASN 33 HD21 -0.01 -0.04 -0.48 -0.04 7.03 6.46 2edoA9 ASN 33 HD22 -0.02 0.00 -0.07 -0.04 7.74 7.61 2edoA9 TYR 34 H -0.21 -0.02 -0.02 -0.55 8.29 7.48 2edoA9 TYR 34 HA 0.07 -0.03 0.33 -0.75 4.56 4.18 2edoA9 TYR 34 HB2 0.10 -0.09 0.09 -0.04 3.06 3.13 2edoA9 TYR 34 HB3 0.08 0.05 0.06 -0.04 2.98 3.13 2edoA9 TYR 34 HD2 0.11 0.03 -0.51 -0.04 7.15 6.74 2edoA9 TYR 34 HE2 0.22 -0.02 -0.22 -0.04 6.85 6.78 2edoA9 LYS 35 H 0.28 0.44 0.35 -0.55 8.42 8.94 2edoA9 LYS 35 HA 0.18 0.23 0.92 -0.75 4.32 4.90 2edoA9 LYS 35 HB2 0.11 -0.03 0.05 -0.04 1.87 1.96 2edoA9 LYS 35 HB3 0.09 -0.04 -0.01 -0.04 1.79 1.79 2edoA9 LYS 35 HG2 0.10 -0.04 -0.27 -0.04 1.46 1.22 2edoA9 LYS 35 HG3 0.07 0.09 -0.42 -0.04 1.46 1.15 2edoA9 LYS 35 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 2edoA9 LYS 35 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 2edoA9 LYS 35 HE2 0.04 0.11 -0.00 -0.04 2.99 3.10 2edoA9 LYS 35 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.91 2edoA9 GLN 36 H 0.17 0.12 0.38 -0.55 8.47 8.60 2edoA9 GLN 36 HA 0.17 0.22 1.01 -0.75 4.36 5.01 2edoA9 GLN 36 HB2 0.07 0.08 -0.03 -0.04 2.15 2.23 2edoA9 GLN 36 HB3 0.08 -0.09 0.10 -0.04 2.02 2.07 2edoA9 GLN 36 HG2 0.09 -0.02 -0.27 -0.04 2.40 2.17 2edoA9 GLN 36 HG3 0.10 0.12 0.06 -0.04 2.39 2.62 2edoA9 GLN 36 HE21 0.10 -0.04 -0.11 -0.04 6.97 6.87 2edoA9 GLN 36 HE22 0.08 0.01 -0.08 -0.04 7.69 7.66 2edoA9 LEU 37 H 0.19 0.81 0.35 -0.55 8.37 9.17 2edoA9 LEU 37 HA -0.03 0.23 1.00 -0.75 4.35 4.79 2edoA9 LEU 37 HB2 -0.45 -0.02 -0.21 -0.04 1.64 0.92 2edoA9 LEU 37 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.58 2edoA9 LEU 37 HG -0.23 0.06 0.03 -0.04 1.64 1.45 2edoA9 LEU 37 HD13 -0.46 -0.01 -0.11 -0.04 0.93 0.30 2edoA9 LEU 37 HD23 0.02 0.01 -0.23 -0.04 0.89 0.64 2edoA9 THR 38 H 0.04 0.71 0.34 -0.55 8.28 8.83 2edoA9 THR 38 HA 0.20 0.21 1.12 -0.75 4.39 5.17 2edoA9 THR 38 HB 0.36 0.04 0.10 -0.04 4.32 4.78 2edoA9 THR 38 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 2edoA9 TRP 39 H 0.30 0.60 0.40 -0.55 7.97 8.73 2edoA9 TRP 39 HA 0.23 0.20 1.04 -0.75 4.62 5.34 2edoA9 TRP 39 HB2 0.02 -0.03 0.15 -0.04 3.23 3.32 2edoA9 TRP 39 HB3 0.08 0.00 -0.08 -0.04 3.23 3.19 2edoA9 TRP 39 HD1 -0.04 -0.02 -0.23 -0.04 7.22 6.89 2edoA9 TRP 39 HE1 -0.12 0.10 -0.19 -0.04 10.20 9.96 2edoA9 TRP 39 HE3 0.22 0.01 -0.15 -0.04 7.59 7.64 2edoA9 TRP 39 HZ2 -0.13 0.18 0.04 -0.04 7.44 7.48 2edoA9 TRP 39 HZ3 0.07 0.03 -0.08 -0.04 7.13 7.10 2edoA9 TRP 39 HH2 -0.09 -0.07 -0.10 -0.04 7.19 6.89 2edoA9 PHE 40 H 0.48 0.41 0.17 -0.55 8.34 8.85 2edoA9 PHE 40 HA 0.10 0.00 1.17 -0.75 4.62 5.13 2edoA9 PHE 40 HB2 0.01 0.11 0.34 -0.04 3.15 3.57 2edoA9 PHE 40 HB3 -0.03 0.29 0.15 -0.04 3.06 3.43 2edoA9 PHE 40 HD2 -0.05 0.04 -0.16 -0.04 7.28 7.07 2edoA9 PHE 40 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.16 2edoA9 PHE 40 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.15 2edoA9 TYR 41 H 0.13 0.10 -0.10 -0.55 8.29 7.86 2edoA9 TYR 41 HA -0.40 0.02 0.31 -0.75 4.56 3.74 2edoA9 TYR 41 HB2 -0.35 -0.01 -0.14 -0.04 3.06 2.52 2edoA9 TYR 41 HB3 -0.12 -0.02 -0.21 -0.04 2.98 2.59 2edoA9 TYR 41 HD2 -0.45 -0.01 -0.06 -0.04 7.15 6.60 2edoA9 TYR 41 HE2 -0.01 0.19 -0.07 -0.04 6.85 6.92 2edoA9 THR 42 H -0.07 0.37 -0.10 -0.55 8.28 7.93 2edoA9 THR 42 HA -0.26 0.26 0.67 -0.75 4.39 4.30 2edoA9 THR 42 HB -0.24 -0.03 0.14 -0.04 4.32 4.15 2edoA9 THR 42 HG23 -1.12 0.08 -0.33 -0.04 1.22 -0.19 2edoA9 PHE 43 H 0.06 0.16 0.14 -0.55 8.34 8.15 2edoA9 PHE 43 HA -0.03 0.16 0.46 -0.75 4.62 4.45 2edoA9 PHE 43 HB2 -0.06 0.04 0.12 -0.04 3.15 3.21 2edoA9 PHE 43 HB3 -0.06 -0.04 0.13 -0.04 3.06 3.05 2edoA9 PHE 43 HD2 -0.05 -0.01 -0.04 -0.04 7.28 7.15 2edoA9 PHE 43 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.28 2edoA9 PHE 43 HZ -0.03 0.00 -0.02 -0.04 7.32 7.23 2edoA9 ASP 44 H -0.01 0.01 -0.19 -0.55 8.40 7.66 2edoA9 ASP 44 HA -0.30 0.27 0.81 -0.75 4.63 4.66 2edoA9 ASP 44 HB2 0.01 -0.05 0.02 -0.04 2.71 2.66 2edoA9 ASP 44 HB3 -0.07 0.02 0.17 -0.04 2.70 2.78 2edoA9 GLN 45 H -0.06 0.30 -0.43 -0.55 8.47 7.73 2edoA9 GLN 45 HA -0.07 0.21 0.81 -0.75 4.36 4.55 2edoA9 GLN 45 HB2 -0.05 -0.00 -0.22 -0.04 2.15 1.84 2edoA9 GLN 45 HB3 -0.07 -0.15 -0.07 -0.04 2.02 1.70 2edoA9 GLN 45 HG2 0.24 0.07 -0.09 -0.04 2.40 2.58 2edoA9 GLN 45 HG3 0.06 0.05 0.11 -0.04 2.39 2.57 2edoA9 GLN 45 HE21 0.03 0.03 -0.09 -0.04 6.97 6.90 2edoA9 GLN 45 HE22 0.10 0.00 -0.04 -0.04 7.69 7.72 2edoA9 LYS 46 H -0.13 0.23 0.13 -0.55 8.42 8.10 2edoA9 LYS 46 HA -0.27 0.13 1.11 -0.75 4.32 4.54 2edoA9 LYS 46 HB2 -0.68 0.01 -0.02 -0.04 1.87 1.14 2edoA9 LYS 46 HB3 -0.43 -0.02 0.05 -0.04 1.79 1.35 2edoA9 LYS 46 HG2 -1.60 0.08 -0.10 -0.04 1.46 -0.20 2edoA9 LYS 46 HG3 -0.52 -0.04 -0.33 -0.04 1.46 0.53 2edoA9 LYS 46 HD2 -1.13 -0.01 -0.09 -0.04 1.69 0.42 2edoA9 LYS 46 HD3 -0.77 -0.01 -0.09 -0.04 1.68 0.78 2edoA9 LYS 46 HE2 -0.22 -0.00 -0.08 -0.04 2.99 2.65 2edoA9 LYS 46 HE3 -0.10 0.04 -0.11 -0.04 2.99 2.78 2edoA9 ILE 47 H 0.05 0.55 0.34 -0.55 8.25 8.64 2edoA9 ILE 47 HA 0.16 0.32 0.92 -0.75 4.18 4.82 2edoA9 ILE 47 HB 0.16 -0.05 0.08 -0.04 1.89 2.04 2edoA9 ILE 47 HG12 -0.08 0.09 -0.17 -0.04 1.49 1.30 2edoA9 ILE 47 HG13 0.09 -0.25 -0.47 -0.04 1.21 0.55 2edoA9 ILE 47 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 2edoA9 ILE 47 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.65 2edoA9 VAL 48 H 0.17 0.23 0.33 -0.55 8.24 8.43 2edoA9 VAL 48 HA -0.31 0.18 0.67 -0.75 4.13 3.91 2edoA9 VAL 48 HB -0.54 0.16 -0.11 -0.04 2.12 1.59 2edoA9 VAL 48 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.77 2edoA9 VAL 48 HG23 -0.39 0.01 -0.23 -0.04 0.95 0.29 2edoA9 GLU 49 H -0.38 0.35 0.25 -0.55 8.60 8.28 2edoA9 GLU 49 HA 0.16 0.17 1.16 -0.75 4.29 5.02 2edoA9 GLU 49 HB2 0.40 0.01 0.00 -0.04 2.09 2.45 2edoA9 GLU 49 HB3 -0.06 0.03 0.15 -0.04 1.99 2.07 2edoA9 GLU 49 HG2 0.07 0.00 -0.32 -0.04 2.34 2.05 2edoA9 GLU 49 HG3 0.15 0.01 -0.03 -0.04 2.34 2.43 2edoA9 TRP 50 H 0.22 0.43 0.25 -0.55 7.97 8.32 2edoA9 TRP 50 HA -0.01 0.28 0.96 -0.75 4.62 5.10 2edoA9 TRP 50 HB2 -0.01 -0.04 -0.15 -0.04 3.23 2.99 2edoA9 TRP 50 HB3 -0.02 0.16 0.22 -0.04 3.23 3.54 2edoA9 TRP 50 HD1 0.05 -0.03 -0.18 -0.04 7.22 7.02 2edoA9 TRP 50 HE1 0.27 0.13 -0.12 -0.04 10.20 10.43 2edoA9 TRP 50 HE3 0.01 0.01 -0.39 -0.04 7.59 7.17 2edoA9 TRP 50 HZ2 0.09 0.11 -0.24 -0.04 7.44 7.35 2edoA9 TRP 50 HZ3 0.05 -0.14 0.01 -0.04 7.13 7.01 2edoA9 TRP 50 HH2 0.05 0.11 -0.12 -0.04 7.19 7.19 2edoA9 ASP 51 H -0.54 0.28 0.11 -0.55 8.40 7.70 2edoA9 ASP 51 HA -0.07 0.23 1.03 -0.75 4.63 5.07 2edoA9 ASP 51 HB2 -0.13 0.09 0.20 -0.04 2.71 2.83 2edoA9 ASP 51 HB3 -0.07 0.02 0.04 -0.04 2.70 2.65 2edoA9 SER 52 H -0.18 0.16 -0.23 -0.55 8.46 7.65 2edoA9 SER 52 HA 0.42 -0.00 0.20 -0.75 4.49 4.35 2edoA9 SER 52 HB2 0.03 0.05 -0.20 -0.04 3.95 3.79 2edoA9 SER 52 HB3 0.07 -0.02 0.23 -0.04 3.93 4.17 2edoA9 ARG 53 H -1.25 -0.25 -0.92 -0.55 8.46 5.48 2edoA9 ARG 53 HA -0.25 0.20 0.88 -0.75 4.34 4.42 2edoA9 ARG 53 HB2 -0.21 0.13 -0.01 -0.04 1.90 1.77 2edoA9 ARG 53 HB3 -0.37 -0.14 0.13 -0.04 1.80 1.37 2edoA9 ARG 53 HG2 -0.15 -0.03 -0.02 -0.04 1.67 1.43 2edoA9 ARG 53 HG3 -0.21 -0.01 -0.32 -0.04 1.67 1.09 2edoA9 ARG 53 HD2 -0.09 0.01 0.05 -0.04 3.22 3.15 2edoA9 ARG 53 HD3 -0.09 0.04 0.04 -0.04 3.22 3.16 2edoA9 LYS 54 H -0.83 0.14 0.15 -0.55 8.42 7.33 2edoA9 LYS 54 HA -0.37 0.15 0.65 -0.75 4.32 4.00 2edoA9 LYS 54 HB2 -0.10 0.12 -0.10 -0.04 1.87 1.76 2edoA9 LYS 54 HB3 -0.16 -0.03 -0.05 -0.04 1.79 1.50 2edoA9 LYS 54 HG2 0.03 0.15 -0.15 -0.04 1.46 1.45 2edoA9 LYS 54 HG3 0.15 -0.16 0.18 -0.04 1.46 1.59 2edoA9 LYS 54 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2edoA9 LYS 54 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2edoA9 LYS 54 HE2 0.09 0.07 0.07 -0.04 2.99 3.18 2edoA9 LYS 54 HE3 0.09 -0.02 0.05 -0.04 2.99 3.07 2edoA9 SER 55 H 0.49 0.16 0.17 -0.55 8.46 8.74 2edoA9 SER 55 HA 0.37 0.31 0.87 -0.75 4.49 5.29 2edoA9 SER 55 HB2 0.13 -0.02 0.00 -0.04 3.95 4.03 2edoA9 SER 55 HB3 0.55 -0.01 0.05 -0.04 3.93 4.48 2edoA9 LYS 56 H -0.08 0.46 0.28 -0.55 8.42 8.52 2edoA9 LYS 56 HA -0.01 0.20 0.95 -0.75 4.32 4.70 2edoA9 LYS 56 HB2 -0.11 0.05 -0.08 -0.04 1.87 1.68 2edoA9 LYS 56 HB3 -0.35 -0.07 0.22 -0.04 1.79 1.55 2edoA9 LYS 56 HG2 -0.10 0.07 -0.08 -0.04 1.46 1.30 2edoA9 LYS 56 HG3 -0.09 0.01 -0.04 -0.04 1.46 1.29 2edoA9 LYS 56 HD2 -0.76 -0.06 -0.03 -0.04 1.69 0.80 2edoA9 LYS 56 HD3 -0.57 0.00 -0.62 -0.04 1.68 0.44 2edoA9 LYS 56 HE2 0.22 -0.07 -0.10 -0.04 2.99 3.00 2edoA9 LYS 56 HE3 0.02 0.05 -0.11 -0.04 2.99 2.91 2edoA9 TYR 57 H 0.28 0.20 0.02 -0.55 8.29 8.23 2edoA9 TYR 57 HA -0.13 0.07 0.63 -0.75 4.56 4.38 2edoA9 TYR 57 HB2 -0.03 -0.02 0.18 -0.04 3.06 3.15 2edoA9 TYR 57 HB3 -0.00 0.12 0.08 -0.04 2.98 3.13 2edoA9 TYR 57 HD2 0.00 0.02 0.02 -0.04 7.15 7.16 2edoA9 TYR 57 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 2edoA9 PHE 58 H -0.21 0.19 0.26 -0.55 8.34 8.02 2edoA9 PHE 58 HA 0.04 0.01 0.34 -0.75 4.62 4.25 2edoA9 PHE 58 HB2 0.00 0.08 -0.18 -0.04 3.15 3.00 2edoA9 PHE 58 HB3 0.00 -0.02 -0.06 -0.04 3.06 2.95 2edoA9 PHE 58 HD2 -0.04 -0.05 -0.28 -0.04 7.28 6.87 2edoA9 PHE 58 HE2 -0.08 -0.02 -0.15 -0.04 7.38 7.08 2edoA9 PHE 58 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 2edoA9 GLU 59 H 0.21 0.08 0.11 -0.55 8.60 8.45 2edoA9 GLU 59 HA 0.10 0.12 0.56 -0.75 4.29 4.32 2edoA9 GLU 59 HB2 0.09 -0.04 0.23 -0.04 2.09 2.33 2edoA9 GLU 59 HB3 0.07 -0.00 0.12 -0.04 1.99 2.14 2edoA9 GLU 59 HG2 0.08 0.05 0.03 -0.04 2.34 2.45 2edoA9 GLU 59 HG3 0.06 -0.02 0.06 -0.04 2.34 2.40 2edoA9 SER 60 H 0.12 0.50 0.32 -0.55 8.46 8.86 2edoA9 SER 60 HA 0.09 -0.00 0.41 -0.75 4.49 4.23 2edoA9 SER 60 HB2 0.13 -0.17 0.16 -0.04 3.95 4.03 2edoA9 SER 60 HB3 0.10 0.15 -0.13 -0.04 3.93 4.00 2edoA9 LYS 61 H 0.12 0.08 0.12 -0.55 8.42 8.19 2edoA9 LYS 61 HA 0.02 0.03 0.36 -0.75 4.32 3.98 2edoA9 LYS 61 HB2 0.16 0.03 0.04 -0.04 1.87 2.07 2edoA9 LYS 61 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.76 2edoA9 LYS 61 HG2 0.00 0.02 0.08 -0.04 1.46 1.52 2edoA9 LYS 61 HG3 0.09 0.03 0.07 -0.04 1.46 1.61 2edoA9 LYS 61 HD2 -0.13 -0.04 0.02 -0.04 1.69 1.50 2edoA9 LYS 61 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2edoA9 LYS 61 HE2 0.23 0.02 -0.03 -0.04 2.99 3.16 2edoA9 LYS 61 HE3 0.05 0.00 -0.08 -0.04 2.99 2.93 2edoA9 PHE 62 H -0.24 0.12 0.15 -0.55 8.34 7.82 2edoA9 PHE 62 HA -0.04 -0.05 0.33 -0.75 4.62 4.11 2edoA9 PHE 62 HB2 -0.05 0.26 -0.15 -0.04 3.15 3.17 2edoA9 PHE 62 HB3 -0.04 -0.07 0.17 -0.04 3.06 3.07 2edoA9 PHE 62 HD2 -0.22 -0.05 -0.21 -0.04 7.28 6.75 2edoA9 PHE 62 HE2 -0.48 0.01 -0.06 -0.04 7.38 6.82 2edoA9 PHE 62 HZ -0.07 -0.02 0.03 -0.04 7.32 7.22 2edoA9 LYS 63 H 0.07 0.04 -0.38 -0.55 8.42 7.59 2edoA9 LYS 63 HA 0.25 0.12 0.96 -0.75 4.32 4.90 2edoA9 LYS 63 HB2 0.17 0.24 0.11 -0.04 1.87 2.34 2edoA9 LYS 63 HB3 0.09 -0.01 0.24 -0.04 1.79 2.08 2edoA9 LYS 63 HG2 0.06 -0.07 -0.25 -0.04 1.46 1.15 2edoA9 LYS 63 HG3 0.19 0.03 -0.03 -0.04 1.46 1.61 2edoA9 LYS 63 HD2 0.10 0.04 0.08 -0.04 1.69 1.87 2edoA9 LYS 63 HD3 0.06 -0.08 0.06 -0.04 1.68 1.67 2edoA9 LYS 63 HE2 0.05 0.07 -0.06 -0.04 2.99 3.01 2edoA9 LYS 63 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 2edoA9 GLY 64 H 0.09 0.22 -0.05 -0.55 8.43 8.14 2edoA9 GLY 64 HA2 -0.11 0.06 0.34 -0.51 4.01 3.79 2edoA9 GLY 64 HA3 -0.04 0.22 0.87 -0.51 4.01 4.55 2edoA9 ARG 65 H -0.01 0.02 -0.23 -0.55 8.46 7.68 2edoA9 ARG 65 HA -0.03 0.19 0.65 -0.75 4.34 4.40 2edoA9 ARG 65 HB2 -0.05 -0.01 0.00 -0.04 1.90 1.81 2edoA9 ARG 65 HB3 -0.06 0.03 0.01 -0.04 1.80 1.75 2edoA9 ARG 65 HG2 -0.08 -0.11 -0.02 -0.04 1.67 1.43 2edoA9 ARG 65 HG3 -0.06 -0.03 -0.03 -0.04 1.67 1.50 2edoA9 ARG 65 HD2 -0.15 0.32 -0.05 -0.04 3.22 3.30 2edoA9 ARG 65 HD3 -0.13 0.03 -0.03 -0.04 3.22 3.05 2edoA9 VAL 66 H 0.05 -0.11 -0.09 -0.55 8.24 7.54 2edoA9 VAL 66 HA 0.03 0.18 0.43 -0.75 4.13 4.02 2edoA9 VAL 66 HB -0.00 -0.13 0.01 -0.04 2.12 1.96 2edoA9 VAL 66 HG13 0.18 -0.03 0.05 -0.04 0.97 1.13 2edoA9 VAL 66 HG23 0.20 -0.04 -0.12 -0.04 0.95 0.95 2edoA9 ARG 67 H -0.02 0.05 0.02 -0.55 8.46 7.96 2edoA9 ARG 67 HA 0.13 0.06 0.53 -0.75 4.34 4.30 2edoA9 ARG 67 HB2 0.09 0.24 -0.22 -0.04 1.90 1.96 2edoA9 ARG 67 HB3 0.25 -0.08 0.13 -0.04 1.80 2.06 2edoA9 ARG 67 HG2 0.14 -0.05 -0.19 -0.04 1.67 1.52 2edoA9 ARG 67 HG3 0.08 0.02 0.04 -0.04 1.67 1.78 2edoA9 ARG 67 HD2 0.03 0.08 -0.02 -0.04 3.22 3.27 2edoA9 ARG 67 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.13 2edoA9 LEU 68 H 0.06 0.17 0.06 -0.55 8.37 8.11 2edoA9 LEU 68 HA -0.23 0.17 0.70 -0.75 4.35 4.24 2edoA9 LEU 68 HB2 -0.19 -0.02 -0.06 -0.04 1.64 1.34 2edoA9 LEU 68 HB3 -0.12 0.00 0.05 -0.04 1.64 1.53 2edoA9 LEU 68 HG -0.19 -0.02 -0.53 -0.04 1.64 0.86 2edoA9 LEU 68 HD13 0.02 0.01 -0.26 -0.04 0.93 0.66 2edoA9 LEU 68 HD23 -0.06 0.00 -0.21 -0.04 0.89 0.57 2edoA9 ASP 69 H -0.17 0.35 0.16 -0.55 8.40 8.19 2edoA9 ASP 69 HA -0.05 0.31 0.92 -0.75 4.63 5.06 2edoA9 ASP 69 HB2 0.18 0.21 0.10 -0.04 2.71 3.16 2edoA9 ASP 69 HB3 0.02 -0.32 0.30 -0.04 2.70 2.65 2edoA9 PRO 70 HA -0.32 0.09 0.27 -0.51 4.44 3.97 2edoA9 PRO 70 HB2 -0.41 0.08 0.01 -0.04 2.28 1.92 2edoA9 PRO 70 HB3 -1.31 -0.00 -0.01 -0.04 2.02 0.65 2edoA9 PRO 70 HG2 -0.20 0.05 -0.05 -0.04 2.03 1.79 2edoA9 PRO 70 HG3 -0.50 0.06 0.00 -0.04 2.03 1.56 2edoA9 PRO 70 HD2 -0.13 0.10 0.24 -0.04 3.68 3.85 2edoA9 PRO 70 HD3 -0.28 0.30 0.05 -0.04 3.65 3.67 2edoA9 GLN 71 H -0.05 -0.11 -0.88 -0.55 8.47 6.88 2edoA9 GLN 71 HA 0.01 0.23 0.72 -0.75 4.36 4.56 2edoA9 GLN 71 HB2 0.01 -0.06 -0.00 -0.04 2.15 2.05 2edoA9 GLN 71 HB3 0.01 0.05 -0.01 -0.04 2.02 2.03 2edoA9 GLN 71 HG2 -0.01 0.07 -0.15 -0.04 2.40 2.26 2edoA9 GLN 71 HG3 -0.02 -0.05 -0.06 -0.04 2.39 2.21 2edoA9 GLN 71 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2edoA9 GLN 71 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2edoA9 SER 72 H 0.01 -0.07 0.02 -0.55 8.46 7.87 2edoA9 SER 72 HA 0.03 0.27 0.89 -0.75 4.49 4.92 2edoA9 SER 72 HB2 0.02 0.06 0.01 -0.04 3.95 4.00 2edoA9 SER 72 HB3 0.04 0.01 -0.07 -0.04 3.93 3.86 2edoA9 GLY 73 H -0.02 0.30 0.29 -0.55 8.43 8.45 2edoA9 GLY 73 HA2 -0.03 0.02 0.25 -0.51 4.01 3.74 2edoA9 GLY 73 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 2edoA9 ALA 74 H -0.10 -0.03 0.11 -0.55 8.40 7.84 2edoA9 ALA 74 HA -0.08 0.40 0.95 -0.75 4.34 4.86 2edoA9 ALA 74 HB3 -0.21 -0.01 -0.12 -0.04 1.41 1.03 2edoA9 LEU 75 H -0.46 0.56 0.26 -0.55 8.37 8.19 2edoA9 LEU 75 HA -0.67 0.21 0.84 -0.75 4.35 3.98 2edoA9 LEU 75 HB2 -1.72 0.04 -0.02 -0.04 1.64 -0.11 2edoA9 LEU 75 HB3 -1.11 -0.06 0.14 -0.04 1.64 0.57 2edoA9 LEU 75 HG -0.45 -0.02 -0.30 -0.04 1.64 0.83 2edoA9 LEU 75 HD13 -0.48 -0.02 -0.18 -0.04 0.93 0.22 2edoA9 LEU 75 HD23 -0.87 0.00 -0.10 -0.04 0.89 -0.12 2edoA9 TYR 76 H -0.42 0.48 0.19 -0.55 8.29 7.99 2edoA9 TYR 76 HA -0.11 0.36 1.00 -0.75 4.56 5.05 2edoA9 TYR 76 HB2 -0.06 -0.01 0.15 -0.04 3.06 3.10 2edoA9 TYR 76 HB3 -0.06 0.06 0.00 -0.04 2.98 2.94 2edoA9 TYR 76 HD2 -0.06 0.06 -0.04 -0.04 7.15 7.06 2edoA9 TYR 76 HE2 -0.05 -0.04 -0.10 -0.04 6.85 6.62 2edoA9 ILE 77 H -0.02 0.34 0.09 -0.55 8.25 8.11 2edoA9 ILE 77 HA 0.02 0.09 0.75 -0.75 4.18 4.28 2edoA9 ILE 77 HB 0.03 -0.04 0.07 -0.04 1.89 1.90 2edoA9 ILE 77 HG12 0.22 0.00 -0.10 -0.04 1.49 1.57 2edoA9 ILE 77 HG13 -0.09 -0.06 -0.32 -0.04 1.21 0.70 2edoA9 ILE 77 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2edoA9 ILE 77 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 2edoA9 SER 78 H -0.02 0.16 -0.04 -0.55 8.46 8.02 2edoA9 SER 78 HA -0.01 0.12 0.68 -0.75 4.49 4.52 2edoA9 SER 78 HB2 -0.02 0.06 0.01 -0.04 3.95 3.96 2edoA9 SER 78 HB3 -0.03 0.01 -0.05 -0.04 3.93 3.82 2edoA9 LYS 79 H -0.03 0.17 -0.09 -0.55 8.42 7.92 2edoA9 LYS 79 HA -0.03 0.04 0.23 -0.75 4.32 3.81 2edoA9 LYS 79 HB2 -0.04 0.02 0.18 -0.04 1.87 2.00 2edoA9 LYS 79 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 2edoA9 LYS 79 HG2 -0.05 -0.08 -0.42 -0.04 1.46 0.87 2edoA9 LYS 79 HG3 -0.08 0.21 -0.06 -0.04 1.46 1.49 2edoA9 LYS 79 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.52 2edoA9 LYS 79 HD3 -0.05 0.00 0.05 -0.04 1.68 1.63 2edoA9 LYS 79 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 2edoA9 LYS 79 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.85 2edoA9 VAL 80 H -0.03 0.14 -0.43 -0.55 8.24 7.37 2edoA9 VAL 80 HA -0.10 0.09 0.24 -0.75 4.13 3.60 2edoA9 VAL 80 HB 0.04 -0.07 0.06 -0.04 2.12 2.12 2edoA9 VAL 80 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 2edoA9 VAL 80 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.77 2edoA9 GLN 81 H -0.02 0.19 0.17 -0.55 8.47 8.26 2edoA9 GLN 81 HA -0.01 0.18 0.85 -0.75 4.36 4.62 2edoA9 GLN 81 HB2 -0.07 -0.05 0.07 -0.04 2.15 2.06 2edoA9 GLN 81 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.99 2edoA9 GLN 81 HG2 -0.10 0.13 -0.32 -0.04 2.40 2.07 2edoA9 GLN 81 HG3 -0.07 -0.01 -0.01 -0.04 2.39 2.26 2edoA9 GLN 81 HE21 -0.06 0.08 0.03 -0.04 6.97 6.98 2edoA9 GLN 81 HE22 -0.03 -0.05 0.05 -0.04 7.69 7.62 2edoA9 LYS 82 H 0.02 0.23 0.13 -0.55 8.42 8.25 2edoA9 LYS 82 HA 0.05 0.07 0.31 -0.75 4.32 4.00 2edoA9 LYS 82 HB2 0.03 0.00 0.13 -0.04 1.87 1.99 2edoA9 LYS 82 HB3 0.04 0.03 0.02 -0.04 1.79 1.83 2edoA9 LYS 82 HG2 0.04 0.05 -0.01 -0.04 1.46 1.50 2edoA9 LYS 82 HG3 0.03 0.02 -0.04 -0.04 1.46 1.43 2edoA9 LYS 82 HD2 0.02 0.05 -0.04 -0.04 1.69 1.68 2edoA9 LYS 82 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2edoA9 LYS 82 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 2edoA9 LYS 82 HE3 0.03 0.02 -0.07 -0.04 2.99 2.94 2edoA9 GLU 83 H 0.05 0.01 -0.30 -0.55 8.60 7.82 2edoA9 GLU 83 HA 0.10 0.12 0.34 -0.75 4.29 4.09 2edoA9 GLU 83 HB2 0.07 -0.08 0.00 -0.04 2.09 2.04 2edoA9 GLU 83 HB3 0.14 0.07 -0.04 -0.04 1.99 2.12 2edoA9 GLU 83 HG2 0.06 0.06 0.02 -0.04 2.34 2.44 2edoA9 GLU 83 HG3 0.04 -0.09 0.04 -0.04 2.34 2.29 2edoA9 ASP 84 H 0.13 0.11 -0.30 -0.55 8.40 7.80 2edoA9 ASP 84 HA 0.47 -0.04 0.25 -0.75 4.63 4.55 2edoA9 ASP 84 HB2 0.23 0.11 0.04 -0.04 2.71 3.05 2edoA9 ASP 84 HB3 0.54 -0.04 -0.00 -0.04 2.70 3.16 2edoA9 ASN 85 H 0.18 0.27 -0.59 -0.55 8.53 7.85 2edoA9 ASN 85 HA 0.18 -0.09 0.35 -0.75 4.76 4.44 2edoA9 ASN 85 HB2 0.10 0.16 0.21 -0.04 2.88 3.30 2edoA9 ASN 85 HB3 0.07 -0.04 0.11 -0.04 2.79 2.89 2edoA9 ASN 85 HD21 0.05 0.01 0.09 -0.04 7.03 7.14 2edoA9 ASN 85 HD22 0.04 -0.03 0.17 -0.04 7.74 7.88 2edoA9 SER 86 H 0.23 0.05 0.44 -0.55 8.46 8.63 2edoA9 SER 86 HA -0.01 0.03 0.62 -0.75 4.49 4.37 2edoA9 SER 86 HB2 -0.06 0.18 0.02 -0.04 3.95 4.05 2edoA9 SER 86 HB3 -0.34 0.05 0.10 -0.04 3.93 3.70 2edoA9 THR 87 H -0.05 0.13 0.14 -0.55 8.28 7.95 2edoA9 THR 87 HA 0.11 0.06 0.41 -0.75 4.39 4.22 2edoA9 THR 87 HB 0.01 -0.02 0.17 -0.04 4.32 4.45 2edoA9 THR 87 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.13 2edoA9 TYR 88 H 0.41 0.61 0.35 -0.55 8.29 9.11 2edoA9 TYR 88 HA 0.19 0.24 0.43 -0.75 4.56 4.67 2edoA9 TYR 88 HB2 0.26 0.00 0.28 -0.04 3.06 3.56 2edoA9 TYR 88 HB3 0.54 -0.08 0.00 -0.04 2.98 3.40 2edoA9 TYR 88 HD2 0.21 0.14 0.16 -0.04 7.15 7.62 2edoA9 TYR 88 HE2 -0.17 -0.09 0.01 -0.04 6.85 6.56 2edoA9 ILE 89 H 0.21 0.58 0.28 -0.55 8.25 8.78 2edoA9 ILE 89 HA 0.02 0.32 0.98 -0.75 4.18 4.74 2edoA9 ILE 89 HB -0.05 -0.00 0.18 -0.04 1.89 1.97 2edoA9 ILE 89 HG12 -0.02 -0.07 -0.16 -0.04 1.49 1.20 2edoA9 ILE 89 HG13 0.04 0.24 -0.38 -0.04 1.21 1.07 2edoA9 ILE 89 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.47 2edoA9 ILE 89 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 2edoA9 MET 90 H -0.11 0.55 0.23 -0.55 8.47 8.60 2edoA9 MET 90 HA -0.51 0.14 0.97 -0.75 4.52 4.37 2edoA9 MET 90 HB2 -1.48 -0.03 0.08 -0.04 2.15 0.68 2edoA9 MET 90 HB3 -0.20 -0.06 0.23 -0.04 2.03 1.96 2edoA9 MET 90 HG2 -0.41 0.02 -0.19 -0.04 2.63 2.01 2edoA9 MET 90 HG3 -1.69 0.02 -0.02 -0.04 2.56 0.84 2edoA9 MET 90 HE3 -0.30 -0.01 -0.02 -0.04 2.10 1.73 2edoA9 ARG 91 H -0.07 0.42 0.35 -0.55 8.46 8.61 2edoA9 ARG 91 HA -0.13 0.33 0.99 -0.75 4.34 4.77 2edoA9 ARG 91 HB2 -0.02 -0.04 0.15 -0.04 1.90 1.95 2edoA9 ARG 91 HB3 -0.10 0.00 -0.02 -0.04 1.80 1.64 2edoA9 ARG 91 HG2 -0.30 0.04 -0.07 -0.04 1.67 1.29 2edoA9 ARG 91 HG3 -0.43 -0.05 -0.20 -0.04 1.67 0.94 2edoA9 ARG 91 HD2 -1.14 0.02 -0.06 -0.04 3.22 2.00 2edoA9 ARG 91 HD3 -1.06 -0.04 -0.04 -0.04 3.22 2.04 2edoA9 VAL 92 H -0.02 0.56 0.38 -0.55 8.24 8.61 2edoA9 VAL 92 HA 0.05 0.30 1.02 -0.75 4.13 4.75 2edoA9 VAL 92 HB 0.41 -0.05 0.07 -0.04 2.12 2.51 2edoA9 VAL 92 HG13 0.14 -0.02 0.01 -0.04 0.97 1.06 2edoA9 VAL 92 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 2edoA9 LEU 93 H 0.09 0.47 0.39 -0.55 8.37 8.76 2edoA9 LEU 93 HA 0.03 0.35 1.15 -0.75 4.35 5.14 2edoA9 LEU 93 HB2 0.05 0.02 0.05 -0.04 1.64 1.71 2edoA9 LEU 93 HB3 0.09 -0.24 0.26 -0.04 1.64 1.71 2edoA9 LEU 93 HG 0.06 0.07 -0.23 -0.04 1.64 1.49 2edoA9 LEU 93 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2edoA9 LEU 93 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.81 2edoA9 LYS 94 H 0.04 0.50 0.21 -0.55 8.42 8.63 2edoA9 LYS 94 HA 0.11 0.12 0.57 -0.75 4.32 4.37 2edoA9 LYS 94 HB2 0.04 -0.14 0.11 -0.04 1.87 1.84 2edoA9 LYS 94 HB3 0.06 -0.01 0.02 -0.04 1.79 1.82 2edoA9 LYS 94 HG2 0.11 0.06 -0.00 -0.04 1.46 1.58 2edoA9 LYS 94 HG3 0.09 0.01 -0.09 -0.04 1.46 1.43 2edoA9 LYS 94 HD2 -0.00 -0.04 -0.13 -0.04 1.69 1.47 2edoA9 LYS 94 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2edoA9 LYS 94 HE2 0.11 0.04 -0.04 -0.04 2.99 3.06 2edoA9 LYS 94 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.94 2edoA9 LYS 95 H 0.08 0.23 0.12 -0.55 8.42 8.30 2edoA9 LYS 95 HA 0.05 0.13 0.33 -0.75 4.32 4.08 2edoA9 LYS 95 HB2 0.04 -0.15 0.13 -0.04 1.87 1.85 2edoA9 LYS 95 HB3 0.03 0.02 0.01 -0.04 1.79 1.82 2edoA9 LYS 95 HG2 0.05 0.08 0.08 -0.04 1.46 1.63 2edoA9 LYS 95 HG3 0.05 0.04 0.01 -0.04 1.46 1.52 2edoA9 LYS 95 HD2 0.02 -0.11 0.05 -0.04 1.69 1.60 2edoA9 LYS 95 HD3 0.01 0.18 0.17 -0.04 1.68 2.00 2edoA9 LYS 95 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.88 2edoA9 LYS 95 HE3 0.02 0.09 0.03 -0.04 2.99 3.08 2edoA9 THR 96 H 0.03 0.05 -0.13 -0.55 8.28 7.69 2edoA9 THR 96 HA 0.02 0.06 0.30 -0.75 4.39 4.01 2edoA9 THR 96 HB 0.02 -0.00 0.06 -0.04 4.32 4.36 2edoA9 THR 96 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.01 2edoA9 GLY 97 H 0.03 0.08 -0.78 -0.55 8.43 7.21 2edoA9 GLY 97 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 2edoA9 GLY 97 HA3 0.01 0.16 0.97 -0.51 4.01 4.64 2edoA9 ASN 98 H 0.02 0.09 0.16 -0.55 8.53 8.25 2edoA9 ASN 98 HA -0.02 0.28 0.92 -0.75 4.76 5.19 2edoA9 ASN 98 HB2 -0.00 0.02 -0.12 -0.04 2.88 2.73 2edoA9 ASN 98 HB3 -0.01 -0.07 -0.02 -0.04 2.79 2.65 2edoA9 ASN 98 HD21 -0.02 0.11 0.02 -0.04 7.03 7.09 2edoA9 ASN 98 HD22 -0.04 0.02 0.04 -0.04 7.74 7.72 2edoA9 GLU 99 H -0.06 0.21 0.14 -0.55 8.60 8.34 2edoA9 GLU 99 HA -0.05 0.31 1.09 -0.75 4.29 4.88 2edoA9 GLU 99 HB2 -0.07 -0.03 0.11 -0.04 2.09 2.05 2edoA9 GLU 99 HB3 -0.10 0.03 -0.01 -0.04 1.99 1.88 2edoA9 GLU 99 HG2 -0.03 0.02 -0.05 -0.04 2.34 2.24 2edoA9 GLU 99 HG3 -0.02 -0.00 -0.48 -0.04 2.34 1.80 2edoA9 GLN 100 H -0.15 0.48 0.32 -0.55 8.47 8.58 2edoA9 GLN 100 HA -0.39 0.17 0.93 -0.75 4.36 4.32 2edoA9 GLN 100 HB2 -0.29 -0.05 0.00 -0.04 2.15 1.78 2edoA9 GLN 100 HB3 -0.63 0.01 0.06 -0.04 2.02 1.42 2edoA9 GLN 100 HG2 -0.92 0.01 -0.05 -0.04 2.40 1.40 2edoA9 GLN 100 HG3 -1.99 0.06 -0.08 -0.04 2.39 0.33 2edoA9 GLN 100 HE21 -0.14 0.01 -0.04 -0.04 6.97 6.76 2edoA9 GLN 100 HE22 -0.17 -0.06 -0.04 -0.04 7.69 7.38 2edoA9 GLU 101 H -0.75 0.21 0.19 -0.55 8.60 7.70 2edoA9 GLU 101 HA -0.40 0.37 0.87 -0.75 4.29 4.38 2edoA9 GLU 101 HB2 -0.29 -0.01 0.02 -0.04 2.09 1.77 2edoA9 GLU 101 HB3 -0.25 -0.00 -0.10 -0.04 1.99 1.60 2edoA9 GLU 101 HG2 -0.27 0.10 -0.26 -0.04 2.34 1.86 2edoA9 GLU 101 HG3 -0.28 -0.04 -0.46 -0.04 2.34 1.53 2edoA9 TRP 102 H 0.03 0.36 0.20 -0.55 7.97 8.01 2edoA9 TRP 102 HA -0.11 0.22 1.02 -0.75 4.62 4.99 2edoA9 TRP 102 HB2 -0.20 -0.04 0.18 -0.04 3.23 3.13 2edoA9 TRP 102 HB3 -0.12 0.02 0.00 -0.04 3.23 3.09 2edoA9 TRP 102 HD1 -0.14 0.02 0.02 -0.04 7.22 7.08 2edoA9 TRP 102 HE1 -0.05 -0.05 -0.02 -0.04 10.20 10.05 2edoA9 TRP 102 HE3 -0.23 0.22 0.06 -0.04 7.59 7.59 2edoA9 TRP 102 HZ2 -0.03 0.03 -0.09 -0.04 7.44 7.31 2edoA9 TRP 102 HZ3 -0.14 -0.02 -0.10 -0.04 7.13 6.83 2edoA9 TRP 102 HH2 -0.04 -0.03 -0.06 -0.04 7.19 7.01 2edoA9 LYS 103 H 0.04 0.23 0.13 -0.55 8.42 8.27 2edoA9 LYS 103 HA 0.09 0.43 0.83 -0.75 4.32 4.92 2edoA9 LYS 103 HB2 0.03 -0.01 0.14 -0.04 1.87 2.00 2edoA9 LYS 103 HB3 0.08 -0.02 -0.05 -0.04 1.79 1.76 2edoA9 LYS 103 HG2 0.01 0.09 -0.14 -0.04 1.46 1.38 2edoA9 LYS 103 HG3 -0.03 -0.02 -0.11 -0.04 1.46 1.26 2edoA9 LYS 103 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2edoA9 LYS 103 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 2edoA9 LYS 103 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2edoA9 LYS 103 HE3 0.01 0.06 -0.08 -0.04 2.99 2.94 2edoA9 ILE 104 H 0.20 0.62 0.19 -0.55 8.25 8.71 2edoA9 ILE 104 HA 0.17 0.36 0.99 -0.75 4.18 4.94 2edoA9 ILE 104 HB 0.26 -0.03 0.18 -0.04 1.89 2.26 2edoA9 ILE 104 HG12 0.11 0.01 -0.14 -0.04 1.49 1.43 2edoA9 ILE 104 HG13 0.15 0.01 -0.71 -0.04 1.21 0.62 2edoA9 ILE 104 HG23 0.10 -0.03 -0.23 -0.04 0.93 0.73 2edoA9 ILE 104 HD13 0.18 -0.03 -0.15 -0.04 0.88 0.84 2edoA9 LYS 105 H 0.19 0.62 0.21 -0.55 8.42 8.89 2edoA9 LYS 105 HA 0.10 0.08 0.52 -0.75 4.32 4.27 2edoA9 LYS 105 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 2edoA9 LYS 105 HB3 -0.54 0.03 0.20 -0.04 1.79 1.44 2edoA9 LYS 105 HG2 -0.21 0.09 -0.32 -0.04 1.46 0.98 2edoA9 LYS 105 HG3 -0.07 -0.04 -0.11 -0.04 1.46 1.20 2edoA9 LYS 105 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.50 2edoA9 LYS 105 HD3 -0.96 0.01 -0.03 -0.04 1.68 0.65 2edoA9 LYS 105 HE2 -0.16 0.04 -0.10 -0.04 2.99 2.73 2edoA9 LYS 105 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.83 2edoA9 LEU 106 H 0.24 0.47 0.38 -0.55 8.37 8.91 2edoA9 LEU 106 HA 0.07 -0.05 0.40 -0.75 4.35 4.02 2edoA9 LEU 106 HB2 0.27 0.09 0.12 -0.04 1.64 2.08 2edoA9 LEU 106 HB3 0.30 -0.10 0.10 -0.04 1.64 1.90 2edoA9 LEU 106 HG 0.11 -0.01 -0.35 -0.04 1.64 1.35 2edoA9 LEU 106 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.74 2edoA9 LEU 106 HD23 0.21 0.00 -0.18 -0.04 0.89 0.87 2edoA9 GLN 107 H 0.04 0.10 -0.16 -0.55 8.47 7.91 2edoA9 GLN 107 HA 0.03 0.16 0.94 -0.75 4.36 4.73 2edoA9 GLN 107 HB2 -0.02 0.07 -0.01 -0.04 2.15 2.14 2edoA9 GLN 107 HB3 0.02 0.04 0.40 -0.04 2.02 2.44 2edoA9 GLN 107 HG2 0.02 -0.05 -0.18 -0.04 2.40 2.15 2edoA9 GLN 107 HG3 0.01 0.01 -0.02 -0.04 2.39 2.35 2edoA9 GLN 107 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 2edoA9 GLN 107 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.64 2edoA9 VAL 108 H 0.05 0.20 0.03 -0.55 8.24 7.98 2edoA9 VAL 108 HA 0.04 0.24 0.66 -0.75 4.13 4.31 2edoA9 VAL 108 HB 0.05 0.04 0.08 -0.04 2.12 2.26 2edoA9 VAL 108 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 2edoA9 VAL 108 HG23 0.08 -0.02 -0.23 -0.04 0.95 0.74 2edoA9 LEU 109 H 0.03 0.47 0.37 -0.55 8.37 8.69 2edoA9 LEU 109 HA 0.02 0.20 0.91 -0.75 4.35 4.72 2edoA9 LEU 109 HB2 0.02 -0.02 -0.09 -0.04 1.64 1.51 2edoA9 LEU 109 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 2edoA9 LEU 109 HG 0.02 0.12 -0.19 -0.04 1.64 1.55 2edoA9 LEU 109 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.79 2edoA9 LEU 109 HD23 0.02 0.02 -0.25 -0.04 0.89 0.64 2edoA9 ASP 110 H 0.02 0.17 0.11 -0.55 8.40 8.15 2edoA9 ASP 110 HA 0.01 0.11 0.80 -0.75 4.63 4.80 2edoA9 ASP 110 HB2 0.01 -0.00 0.01 -0.04 2.71 2.69 2edoA9 ASP 110 HB3 0.01 0.11 -0.03 -0.04 2.70 2.75 2edoA9 PRO 111 HA 0.01 0.08 0.42 -0.51 4.44 4.43 2edoA9 PRO 111 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 2edoA9 PRO 111 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2edoA9 PRO 111 HG2 0.00 -0.02 0.16 -0.04 2.03 2.14 2edoA9 PRO 111 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2edoA9 PRO 111 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 2edoA9 PRO 111 HD3 0.01 0.12 0.26 -0.04 3.65 4.00 2edoA9 VAL 112 H 0.01 0.10 0.02 -0.55 8.24 7.82 2edoA9 VAL 112 HA 0.00 0.22 0.93 -0.75 4.13 4.53 2edoA9 VAL 112 HB 0.00 -0.04 0.00 -0.04 2.12 2.04 2edoA9 VAL 112 HG13 0.00 -0.02 0.09 -0.04 0.97 1.01 2edoA9 VAL 112 HG23 0.00 0.06 -0.08 -0.04 0.95 0.89 2edoA9 PRO 113 HA 0.01 0.06 0.34 -0.51 4.44 4.34 2edoA9 PRO 113 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 2edoA9 PRO 113 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2edoA9 PRO 113 HG2 0.00 0.01 -0.08 -0.04 2.03 1.92 2edoA9 PRO 113 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2edoA9 PRO 113 HD2 0.00 0.06 0.19 -0.04 3.68 3.90 2edoA9 PRO 113 HD3 0.01 0.26 0.13 -0.04 3.65 4.01 2edoA9 LYS 114 H 0.01 0.14 0.13 -0.55 8.42 8.14 2edoA9 LYS 114 HA 0.00 0.24 0.95 -0.75 4.32 4.76 2edoA9 LYS 114 HB2 0.01 0.06 0.06 -0.04 1.87 1.95 2edoA9 LYS 114 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.71 2edoA9 LYS 114 HG2 0.01 -0.07 0.10 -0.04 1.46 1.46 2edoA9 LYS 114 HG3 0.01 0.03 -0.07 -0.04 1.46 1.38 2edoA9 LYS 114 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 2edoA9 LYS 114 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2edoA9 LYS 114 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2edoA9 LYS 114 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2edoA9 PRO 115 HA 0.00 0.05 0.41 -0.51 4.44 4.39 2edoA9 PRO 115 HB2 0.00 0.05 -0.12 -0.04 2.28 2.17 2edoA9 PRO 115 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2edoA9 PRO 115 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 2edoA9 PRO 115 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 2edoA9 PRO 115 HD2 0.00 0.09 0.22 -0.04 3.68 3.96 2edoA9 PRO 115 HD3 0.00 0.20 0.12 -0.04 3.65 3.94 2edoA9 VAL 116 H 0.00 0.12 0.11 -0.55 8.24 7.93 2edoA9 VAL 116 HA 0.00 0.10 0.48 -0.75 4.13 3.96 2edoA9 VAL 116 HB 0.00 0.04 0.11 -0.04 2.12 2.23 2edoA9 VAL 116 HG13 0.00 -0.00 0.14 -0.04 0.97 1.08 2edoA9 VAL 116 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 2edoA9 ILE 117 H 0.00 0.33 0.19 -0.55 8.25 8.22 2edoA9 ILE 117 HA 0.00 0.12 0.78 -0.75 4.18 4.33 2edoA9 ILE 117 HB 0.00 0.02 0.21 -0.04 1.89 2.08 2edoA9 ILE 117 HG12 0.00 -0.02 -0.12 -0.04 1.49 1.32 2edoA9 ILE 117 HG13 0.00 0.05 -0.35 -0.04 1.21 0.87 2edoA9 ILE 117 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 2edoA9 ILE 117 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 2edoA9 LYS 118 H 0.00 0.29 -0.07 -0.55 8.42 8.09 2edoA9 LYS 118 HA 0.00 0.19 0.90 -0.75 4.32 4.67 2edoA9 LYS 118 HB2 0.00 -0.03 -0.18 -0.04 1.87 1.62 2edoA9 LYS 118 HB3 0.00 0.00 0.16 -0.04 1.79 1.91 2edoA9 LYS 118 HG2 0.00 0.05 0.03 -0.04 1.46 1.51 2edoA9 LYS 118 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 2edoA9 LYS 118 HD2 0.00 -0.00 -0.22 -0.04 1.69 1.43 2edoA9 LYS 118 HD3 0.00 0.00 -0.10 -0.04 1.68 1.55 2edoA9 LYS 118 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2edoA9 LYS 118 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2edoA9 ILE 119 H 0.00 0.23 0.03 -0.55 8.25 7.96 2edoA9 ILE 119 HA 0.00 0.23 0.84 -0.75 4.18 4.50 2edoA9 ILE 119 HB 0.00 -0.05 0.03 -0.04 1.89 1.84 2edoA9 ILE 119 HG12 0.00 -0.02 -0.12 -0.04 1.49 1.32 2edoA9 ILE 119 HG13 0.00 -0.02 -0.24 -0.04 1.21 0.91 2edoA9 ILE 119 HG23 0.00 0.01 -0.18 -0.04 0.93 0.71 2edoA9 ILE 119 HD13 0.00 0.01 -0.11 -0.04 0.88 0.75 2edoA9 GLU 120 H 0.00 0.21 0.03 -0.55 8.60 8.30 2edoA9 GLU 120 HA 0.00 0.15 0.87 -0.75 4.29 4.56 2edoA9 GLU 120 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 2edoA9 GLU 120 HB3 0.00 0.01 0.04 -0.04 1.99 2.01 2edoA9 GLU 120 HG2 0.00 0.00 -0.36 -0.04 2.34 1.95 2edoA9 GLU 120 HG3 0.00 0.00 -0.05 -0.04 2.34 2.25 2edoA9 LYS 121 H 0.00 0.19 -0.06 -0.55 8.42 8.00 2edoA9 LYS 121 HA 0.00 0.26 0.72 -0.75 4.32 4.55 2edoA9 LYS 121 HB2 0.00 0.04 0.04 -0.04 1.87 1.91 2edoA9 LYS 121 HB3 0.00 -0.00 -0.18 -0.04 1.79 1.57 2edoA9 LYS 121 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.35 2edoA9 LYS 121 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2edoA9 LYS 121 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 2edoA9 LYS 121 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2edoA9 LYS 121 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2edoA9 LYS 121 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95