============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 11 1.000 -29.671 -8.129 -7.444 -99.200 -91.000 PHE 21 1.000 -14.443 -15.910 -3.314 -99.200 -91.000 PHE 22 1.000 -15.515 -20.958 -2.631 -99.200 -91.000 TYR 23 0.840 -8.274 -22.092 -11.194 -99.200 -91.000 TYR 25 0.840 -8.700 -22.375 -1.984 -99.200 -91.000 TYR 36 0.840 -32.771 -17.715 -5.054 -99.200 -91.000 PHE 50 1.000 -14.625 -25.951 -0.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ek6A1 PRO 13 HA 0.07 -0.19 -0.25 -0.51 4.44 3.56 2ek6A1 PRO 13 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 2ek6A1 PRO 13 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 2ek6A1 PRO 13 HG2 0.02 -0.05 0.05 -0.04 2.03 2.00 2ek6A1 PRO 13 HG3 0.01 -0.02 0.03 -0.04 2.03 2.02 2ek6A1 PRO 13 HD2 0.01 -0.04 -0.02 -0.04 3.68 3.59 2ek6A1 PRO 13 HD3 0.02 0.08 0.02 -0.04 3.65 3.73 2ek6A1 THR 14 H 0.06 0.01 -0.12 -0.55 8.28 7.68 2ek6A1 THR 14 HA 0.04 0.11 0.52 -0.75 4.39 4.30 2ek6A1 THR 14 HB 0.03 0.10 0.15 -0.04 4.32 4.55 2ek6A1 THR 14 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 2ek6A1 VAL 15 H 0.04 0.14 0.23 -0.55 8.24 8.10 2ek6A1 VAL 15 HA 0.06 0.19 0.80 -0.75 4.13 4.43 2ek6A1 VAL 15 HB 0.02 -0.04 0.06 -0.04 2.12 2.12 2ek6A1 VAL 15 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 2ek6A1 VAL 15 HG23 0.01 0.00 -0.05 -0.04 0.95 0.87 2ek6A1 ILE 16 H 0.08 0.65 0.33 -0.55 8.25 8.76 2ek6A1 ILE 16 HA 0.06 0.11 0.99 -0.75 4.18 4.59 2ek6A1 ILE 16 HB 0.10 0.21 0.13 -0.04 1.89 2.29 2ek6A1 ILE 16 HG12 0.27 0.19 0.09 -0.04 1.49 2.01 2ek6A1 ILE 16 HG13 0.14 -0.09 -0.22 -0.04 1.21 1.00 2ek6A1 ILE 16 HG23 0.07 -0.01 -0.31 -0.04 0.93 0.65 2ek6A1 ILE 16 HD13 0.22 -0.01 -0.12 -0.04 0.88 0.93 2ek6A1 LYS 17 H 0.06 0.58 0.27 -0.55 8.42 8.79 2ek6A1 LYS 17 HA 0.05 0.25 1.09 -0.75 4.32 4.95 2ek6A1 LYS 17 HB2 0.03 -0.03 -0.02 -0.04 1.87 1.81 2ek6A1 LYS 17 HB3 0.04 -0.08 0.04 -0.04 1.79 1.74 2ek6A1 LYS 17 HG2 0.03 0.03 -0.17 -0.04 1.46 1.30 2ek6A1 LYS 17 HG3 0.03 0.05 0.06 -0.04 1.46 1.55 2ek6A1 LYS 17 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 2ek6A1 LYS 17 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.54 2ek6A1 LYS 17 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 2ek6A1 LYS 17 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2ek6A1 VAL 18 H 0.05 0.43 0.32 -0.55 8.24 8.48 2ek6A1 VAL 18 HA 0.08 0.28 1.01 -0.75 4.13 4.75 2ek6A1 VAL 18 HB 0.08 -0.08 0.08 -0.04 2.12 2.16 2ek6A1 VAL 18 HG13 0.03 0.02 -0.18 -0.04 0.97 0.79 2ek6A1 VAL 18 HG23 0.27 -0.00 -0.34 -0.04 0.95 0.84 2ek6A1 GLN 19 H 0.01 0.85 0.38 -0.55 8.47 9.17 2ek6A1 GLN 19 HA -0.01 0.23 1.13 -0.75 4.36 4.96 2ek6A1 GLN 19 HB2 -0.00 0.02 0.05 -0.04 2.15 2.17 2ek6A1 GLN 19 HB3 -0.01 -0.08 0.13 -0.04 2.02 2.02 2ek6A1 GLN 19 HG2 0.00 -0.01 -0.11 -0.04 2.40 2.24 2ek6A1 GLN 19 HG3 0.02 -0.06 -0.30 -0.04 2.39 2.00 2ek6A1 GLN 19 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 2ek6A1 GLN 19 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2ek6A1 ASN 20 H -0.02 0.10 0.14 -0.55 8.53 8.21 2ek6A1 ASN 20 HA -0.03 0.02 0.34 -0.75 4.76 4.34 2ek6A1 ASN 20 HB2 -0.02 -0.11 -0.08 -0.04 2.88 2.63 2ek6A1 ASN 20 HB3 -0.03 0.19 0.19 -0.04 2.79 3.09 2ek6A1 ASN 20 HD21 -0.02 -0.14 0.04 -0.04 7.03 6.87 2ek6A1 ASN 20 HD22 -0.03 0.53 0.08 -0.04 7.74 8.27 2ek6A1 MET 21 H -0.04 0.31 0.07 -0.55 8.47 8.25 2ek6A1 MET 21 HA -0.09 0.18 0.58 -0.75 4.52 4.44 2ek6A1 MET 21 HB2 -0.05 -0.07 0.04 -0.04 2.15 2.03 2ek6A1 MET 21 HB3 -0.06 0.02 0.01 -0.04 2.03 1.96 2ek6A1 MET 21 HG2 -0.15 -0.02 -0.09 -0.04 2.63 2.33 2ek6A1 MET 21 HG3 -0.08 0.06 -0.28 -0.04 2.56 2.22 2ek6A1 MET 21 HE3 -0.05 -0.02 -0.12 -0.04 2.10 1.88 2ek6A1 PRO 22 HA 0.05 0.11 0.53 -0.51 4.44 4.63 2ek6A1 PRO 22 HB2 0.02 -0.08 0.11 -0.04 2.28 2.29 2ek6A1 PRO 22 HB3 -0.00 0.01 0.22 -0.04 2.02 2.20 2ek6A1 PRO 22 HG2 -0.03 -0.16 0.04 -0.04 2.03 1.83 2ek6A1 PRO 22 HG3 -0.05 0.14 0.04 -0.04 2.03 2.12 2ek6A1 PRO 22 HD2 -0.09 0.07 0.23 -0.04 3.68 3.85 2ek6A1 PRO 22 HD3 -0.08 0.30 0.30 -0.04 3.65 4.12 2ek6A1 PHE 23 H 0.40 0.18 0.12 -0.55 8.34 8.49 2ek6A1 PHE 23 HA -0.06 0.19 0.71 -0.75 4.62 4.71 2ek6A1 PHE 23 HB2 -0.05 0.02 0.13 -0.04 3.15 3.20 2ek6A1 PHE 23 HB3 -0.04 0.04 0.06 -0.04 3.06 3.07 2ek6A1 PHE 23 HD2 -0.02 -0.04 0.05 -0.04 7.28 7.23 2ek6A1 PHE 23 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 2ek6A1 PHE 23 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 2ek6A1 THR 24 H -0.02 -0.01 -0.63 -0.55 8.28 7.07 2ek6A1 THR 24 HA -0.35 0.23 0.74 -0.75 4.39 4.26 2ek6A1 THR 24 HB -0.16 0.02 0.01 -0.04 4.32 4.14 2ek6A1 THR 24 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 2ek6A1 VAL 25 H -0.06 0.21 -0.28 -0.55 8.24 7.56 2ek6A1 VAL 25 HA -0.05 0.00 0.25 -0.75 4.13 3.58 2ek6A1 VAL 25 HB -0.03 0.06 0.04 -0.04 2.12 2.16 2ek6A1 VAL 25 HG13 -0.06 0.01 0.01 -0.04 0.97 0.89 2ek6A1 VAL 25 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.78 2ek6A1 SER 26 H -0.02 0.07 0.19 -0.55 8.46 8.15 2ek6A1 SER 26 HA -0.01 0.29 0.76 -0.75 4.49 4.77 2ek6A1 SER 26 HB2 -0.00 -0.08 0.20 -0.04 3.95 4.02 2ek6A1 SER 26 HB3 -0.02 0.21 0.01 -0.04 3.93 4.09 2ek6A1 ILE 27 H 0.01 0.21 0.16 -0.55 8.25 8.08 2ek6A1 ILE 27 HA 0.03 0.16 0.54 -0.75 4.18 4.16 2ek6A1 ILE 27 HB 0.02 -0.02 0.16 -0.04 1.89 2.01 2ek6A1 ILE 27 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.43 2ek6A1 ILE 27 HG13 0.03 0.07 0.02 -0.04 1.21 1.29 2ek6A1 ILE 27 HG23 0.02 0.02 -0.04 -0.04 0.93 0.90 2ek6A1 ILE 27 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 2ek6A1 ASP 28 H 0.02 0.09 0.02 -0.55 8.40 7.98 2ek6A1 ASP 28 HA 0.05 0.12 0.37 -0.75 4.63 4.41 2ek6A1 ASP 28 HB2 0.02 -0.05 0.09 -0.04 2.71 2.72 2ek6A1 ASP 28 HB3 0.03 0.08 -0.01 -0.04 2.70 2.75 2ek6A1 GLU 29 H 0.02 -0.00 -0.37 -0.55 8.60 7.70 2ek6A1 GLU 29 HA 0.04 0.09 0.32 -0.75 4.29 3.99 2ek6A1 GLU 29 HB2 0.00 0.02 0.08 -0.04 2.09 2.14 2ek6A1 GLU 29 HB3 0.00 0.08 -0.01 -0.04 1.99 2.02 2ek6A1 GLU 29 HG2 0.01 0.05 -0.00 -0.04 2.34 2.35 2ek6A1 GLU 29 HG3 -0.00 -0.11 0.04 -0.04 2.34 2.22 2ek6A1 ILE 30 H 0.05 0.30 -0.22 -0.55 8.25 7.83 2ek6A1 ILE 30 HA 0.09 0.08 0.36 -0.75 4.18 3.95 2ek6A1 ILE 30 HB 0.09 0.08 0.13 -0.04 1.89 2.14 2ek6A1 ILE 30 HG12 0.02 0.02 -0.05 -0.04 1.49 1.45 2ek6A1 ILE 30 HG13 0.01 -0.01 0.03 -0.04 1.21 1.21 2ek6A1 ILE 30 HG23 0.25 0.00 -0.23 -0.04 0.93 0.91 2ek6A1 ILE 30 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.72 2ek6A1 LEU 31 H 0.13 0.44 -0.19 -0.55 8.37 8.21 2ek6A1 LEU 31 HA 0.26 0.06 0.37 -0.75 4.35 4.28 2ek6A1 LEU 31 HB2 0.10 0.07 0.13 -0.04 1.64 1.89 2ek6A1 LEU 31 HB3 0.11 -0.03 -0.04 -0.04 1.64 1.65 2ek6A1 LEU 31 HG 0.07 0.10 0.04 -0.04 1.64 1.80 2ek6A1 LEU 31 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.91 2ek6A1 LEU 31 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2ek6A1 ASP 32 H 0.13 0.59 -0.07 -0.55 8.40 8.50 2ek6A1 ASP 32 HA 0.18 -0.01 0.41 -0.75 4.63 4.45 2ek6A1 ASP 32 HB2 0.08 0.08 0.16 -0.04 2.71 2.99 2ek6A1 ASP 32 HB3 0.05 -0.02 -0.00 -0.04 2.70 2.69 2ek6A1 PHE 33 H 0.20 0.51 -0.27 -0.55 8.34 8.22 2ek6A1 PHE 33 HA -0.10 0.01 0.35 -0.75 4.62 4.13 2ek6A1 PHE 33 HB2 -0.14 -0.04 0.09 -0.04 3.15 3.01 2ek6A1 PHE 33 HB3 -0.33 0.21 0.06 -0.04 3.06 2.96 2ek6A1 PHE 33 HD2 -0.83 0.00 -0.10 -0.04 7.28 6.32 2ek6A1 PHE 33 HE2 -0.28 -0.01 -0.21 -0.04 7.38 6.84 2ek6A1 PHE 33 HZ -0.16 0.18 -0.08 -0.04 7.32 7.22 2ek6A1 PHE 34 H 0.21 0.26 -0.77 -0.55 8.34 7.49 2ek6A1 PHE 34 HA -0.23 0.17 0.72 -0.75 4.62 4.52 2ek6A1 PHE 34 HB2 0.09 0.09 0.06 -0.04 3.15 3.35 2ek6A1 PHE 34 HB3 0.18 -0.15 0.10 -0.04 3.06 3.14 2ek6A1 PHE 34 HD2 0.01 0.12 -0.06 -0.04 7.28 7.31 2ek6A1 PHE 34 HE2 0.15 -0.06 -0.17 -0.04 7.38 7.26 2ek6A1 PHE 34 HZ 0.23 -0.03 -0.19 -0.04 7.32 7.29 2ek6A1 TYR 35 H 0.20 0.64 -0.30 -0.55 8.29 8.29 2ek6A1 TYR 35 HA 0.14 -0.05 0.43 -0.75 4.56 4.33 2ek6A1 TYR 35 HB2 0.06 0.09 0.23 -0.04 3.06 3.40 2ek6A1 TYR 35 HB3 0.05 0.02 0.07 -0.04 2.98 3.07 2ek6A1 TYR 35 HD2 0.05 0.03 -0.04 -0.04 7.15 7.14 2ek6A1 TYR 35 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 2ek6A1 GLY 36 H -0.80 0.09 0.18 -0.55 8.43 7.36 2ek6A1 GLY 36 HA2 -0.37 -0.06 0.35 -0.51 4.01 3.41 2ek6A1 GLY 36 HA3 -0.14 0.13 0.52 -0.51 4.01 4.00 2ek6A1 TYR 37 H 0.22 0.43 -0.24 -0.55 8.29 8.15 2ek6A1 TYR 37 HA 0.02 0.11 0.95 -0.75 4.56 4.89 2ek6A1 TYR 37 HB2 0.29 0.33 0.06 -0.04 3.06 3.70 2ek6A1 TYR 37 HB3 0.24 -0.13 -0.06 -0.04 2.98 2.99 2ek6A1 TYR 37 HD2 -0.03 0.15 -0.27 -0.04 7.15 6.96 2ek6A1 TYR 37 HE2 -0.04 0.01 -0.24 -0.04 6.85 6.54 2ek6A1 GLN 38 H 0.13 0.13 0.08 -0.55 8.47 8.27 2ek6A1 GLN 38 HA 0.08 0.16 0.44 -0.75 4.36 4.28 2ek6A1 GLN 38 HB2 0.04 0.05 0.16 -0.04 2.15 2.36 2ek6A1 GLN 38 HB3 0.14 -0.19 0.27 -0.04 2.02 2.20 2ek6A1 GLN 38 HG2 0.05 -0.13 0.09 -0.04 2.40 2.36 2ek6A1 GLN 38 HG3 0.04 0.12 0.03 -0.04 2.39 2.54 2ek6A1 GLN 38 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2ek6A1 GLN 38 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 2ek6A1 VAL 39 H 0.13 0.67 0.07 -0.55 8.24 8.56 2ek6A1 VAL 39 HA -0.47 0.06 0.76 -0.75 4.13 3.73 2ek6A1 VAL 39 HB -0.39 -0.00 -0.11 -0.04 2.12 1.58 2ek6A1 VAL 39 HG13 0.04 0.06 -0.05 -0.04 0.97 0.99 2ek6A1 VAL 39 HG23 -0.63 0.03 -0.20 -0.04 0.95 0.10 2ek6A1 ILE 40 H -0.37 0.65 0.28 -0.55 8.25 8.26 2ek6A1 ILE 40 HA -0.07 0.13 0.60 -0.75 4.18 4.08 2ek6A1 ILE 40 HB -0.15 0.07 0.06 -0.04 1.89 1.83 2ek6A1 ILE 40 HG12 -0.04 -0.00 -0.19 -0.04 1.49 1.21 2ek6A1 ILE 40 HG13 -0.08 -0.12 -0.34 -0.04 1.21 0.63 2ek6A1 ILE 40 HG23 -0.05 -0.05 -0.19 -0.04 0.93 0.60 2ek6A1 ILE 40 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.56 2ek6A1 PRO 41 HA -0.03 0.07 0.35 -0.51 4.44 4.32 2ek6A1 PRO 41 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 2ek6A1 PRO 41 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2ek6A1 PRO 41 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 2ek6A1 PRO 41 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 2ek6A1 PRO 41 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 2ek6A1 PRO 41 HD3 -0.03 0.39 0.41 -0.04 3.65 4.37 2ek6A1 GLY 42 H -0.03 0.13 -0.30 -0.55 8.43 7.67 2ek6A1 GLY 42 HA2 -0.02 0.20 0.90 -0.51 4.01 4.58 2ek6A1 GLY 42 HA3 -0.02 0.01 0.34 -0.51 4.01 3.83 2ek6A1 SER 43 H -0.07 0.34 -0.23 -0.55 8.46 7.96 2ek6A1 SER 43 HA -0.04 0.21 0.84 -0.75 4.49 4.74 2ek6A1 SER 43 HB2 -0.09 -0.07 0.14 -0.04 3.95 3.89 2ek6A1 SER 43 HB3 -0.09 -0.04 -0.03 -0.04 3.93 3.73 2ek6A1 VAL 44 H -0.04 0.06 -0.02 -0.55 8.24 7.69 2ek6A1 VAL 44 HA -0.03 0.37 0.73 -0.75 4.13 4.45 2ek6A1 VAL 44 HB 0.00 -0.03 0.09 -0.04 2.12 2.13 2ek6A1 VAL 44 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 2ek6A1 VAL 44 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 2ek6A1 CYS 45 H 0.01 0.45 0.36 -0.55 8.50 8.77 2ek6A1 CYS 45 HA 0.04 0.11 0.80 -0.75 4.58 4.77 2ek6A1 CYS 45 HB2 0.03 0.02 0.02 -0.04 2.97 2.99 2ek6A1 CYS 45 HB3 0.01 0.11 -0.21 -0.04 2.97 2.84 2ek6A1 LEU 46 H 0.10 0.19 0.12 -0.55 8.37 8.23 2ek6A1 LEU 46 HA 0.01 0.19 1.10 -0.75 4.35 4.90 2ek6A1 LEU 46 HB2 0.24 -0.01 0.08 -0.04 1.64 1.91 2ek6A1 LEU 46 HB3 -0.10 0.06 -0.02 -0.04 1.64 1.54 2ek6A1 LEU 46 HG 0.06 -0.03 -0.13 -0.04 1.64 1.50 2ek6A1 LEU 46 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.82 2ek6A1 LEU 46 HD23 0.00 0.01 -0.21 -0.04 0.89 0.66 2ek6A1 LYS 47 H -0.03 0.53 0.28 -0.55 8.42 8.65 2ek6A1 LYS 47 HA 0.13 0.09 0.60 -0.75 4.32 4.38 2ek6A1 LYS 47 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 2ek6A1 LYS 47 HB3 0.03 0.05 -0.01 -0.04 1.79 1.82 2ek6A1 LYS 47 HG2 0.04 0.02 -0.12 -0.04 1.46 1.36 2ek6A1 LYS 47 HG3 0.02 0.01 -0.17 -0.04 1.46 1.28 2ek6A1 LYS 47 HD2 0.01 -0.05 -0.13 -0.04 1.69 1.48 2ek6A1 LYS 47 HD3 0.02 0.02 -0.07 -0.04 1.68 1.60 2ek6A1 LYS 47 HE2 0.02 0.01 -0.10 -0.04 2.99 2.89 2ek6A1 LYS 47 HE3 0.02 0.00 -0.18 -0.04 2.99 2.78 2ek6A1 TYR 48 H 0.24 0.23 0.22 -0.55 8.29 8.42 2ek6A1 TYR 48 HA 0.02 0.08 0.85 -0.75 4.56 4.76 2ek6A1 TYR 48 HB2 0.01 0.00 -0.06 -0.04 3.06 2.98 2ek6A1 TYR 48 HB3 0.02 -0.01 -0.19 -0.04 2.98 2.76 2ek6A1 TYR 48 HD2 0.02 0.05 -0.35 -0.04 7.15 6.84 2ek6A1 TYR 48 HE2 0.02 0.02 -0.04 -0.04 6.85 6.82 2ek6A1 ASN 49 H 0.13 0.48 0.14 -0.55 8.53 8.74 2ek6A1 ASN 49 HA 0.05 0.24 0.84 -0.75 4.76 5.14 2ek6A1 ASN 49 HB2 0.02 -0.10 0.20 -0.04 2.88 2.96 2ek6A1 ASN 49 HB3 0.02 0.10 0.03 -0.04 2.79 2.90 2ek6A1 ASN 49 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2ek6A1 ASN 49 HD22 0.00 0.06 -0.03 -0.04 7.74 7.73 2ek6A1 GLU 50 H 0.03 0.18 0.17 -0.55 8.60 8.43 2ek6A1 GLU 50 HA 0.02 0.14 0.41 -0.75 4.29 4.11 2ek6A1 GLU 50 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 2ek6A1 GLU 50 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2ek6A1 GLU 50 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 2ek6A1 GLU 50 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 2ek6A1 LYS 51 H 0.03 -0.00 -0.34 -0.55 8.42 7.55 2ek6A1 LYS 51 HA 0.02 0.23 0.71 -0.75 4.32 4.52 2ek6A1 LYS 51 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 2ek6A1 LYS 51 HB3 0.02 0.06 0.15 -0.04 1.79 1.97 2ek6A1 LYS 51 HG2 0.01 0.06 -0.00 -0.04 1.46 1.49 2ek6A1 LYS 51 HG3 0.01 -0.08 -0.06 -0.04 1.46 1.28 2ek6A1 LYS 51 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2ek6A1 LYS 51 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2ek6A1 LYS 51 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2ek6A1 LYS 51 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2ek6A1 GLY 52 H 0.06 0.41 -0.42 -0.55 8.43 7.93 2ek6A1 GLY 52 HA2 0.04 0.05 0.25 -0.51 4.01 3.85 2ek6A1 GLY 52 HA3 0.04 0.11 0.43 -0.51 4.01 4.08 2ek6A1 MET 53 H 0.11 -0.06 -0.33 -0.55 8.47 7.64 2ek6A1 MET 53 HA 0.22 0.27 0.89 -0.75 4.52 5.15 2ek6A1 MET 53 HB2 0.03 -0.09 -0.00 -0.04 2.15 2.05 2ek6A1 MET 53 HB3 0.06 0.09 0.06 -0.04 2.03 2.20 2ek6A1 MET 53 HG2 0.06 0.04 -0.20 -0.04 2.63 2.48 2ek6A1 MET 53 HG3 0.02 -0.02 -0.04 -0.04 2.56 2.49 2ek6A1 MET 53 HE3 0.12 -0.01 0.01 -0.04 2.10 2.18 2ek6A1 PRO 54 HA -0.55 0.15 0.60 -0.51 4.44 4.13 2ek6A1 PRO 54 HB2 -0.17 -0.09 0.05 -0.04 2.28 2.03 2ek6A1 PRO 54 HB3 -0.54 0.07 0.10 -0.04 2.02 1.61 2ek6A1 PRO 54 HG2 0.19 -0.01 0.12 -0.04 2.03 2.29 2ek6A1 PRO 54 HG3 0.14 0.13 0.12 -0.04 2.03 2.38 2ek6A1 PRO 54 HD2 0.22 0.08 0.26 -0.04 3.68 4.20 2ek6A1 PRO 54 HD3 0.22 0.19 0.21 -0.04 3.65 4.24 2ek6A1 THR 55 H -0.18 0.61 0.35 -0.55 8.28 8.51 2ek6A1 THR 55 HA -0.05 0.20 0.78 -0.75 4.39 4.56 2ek6A1 THR 55 HB -0.03 -0.00 0.11 -0.04 4.32 4.36 2ek6A1 THR 55 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 2ek6A1 GLY 56 H -0.10 0.11 -0.09 -0.55 8.43 7.80 2ek6A1 GLY 56 HA2 -0.04 0.08 0.21 -0.51 4.01 3.75 2ek6A1 GLY 56 HA3 -0.04 0.14 0.54 -0.51 4.01 4.14 2ek6A1 GLU 57 H -0.06 -0.00 -0.21 -0.55 8.60 7.77 2ek6A1 GLU 57 HA -0.02 0.53 1.17 -0.75 4.29 5.21 2ek6A1 GLU 57 HB2 -0.02 -0.09 0.01 -0.04 2.09 1.95 2ek6A1 GLU 57 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 2ek6A1 GLU 57 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.19 2ek6A1 GLU 57 HG3 -0.02 0.08 -0.17 -0.04 2.34 2.19 2ek6A1 ALA 58 H 0.01 0.49 0.41 -0.55 8.40 8.77 2ek6A1 ALA 58 HA 0.01 0.07 0.76 -0.75 4.34 4.42 2ek6A1 ALA 58 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 2ek6A1 MET 59 H 0.02 0.48 0.41 -0.55 8.47 8.82 2ek6A1 MET 59 HA 0.02 0.30 1.02 -0.75 4.52 5.11 2ek6A1 MET 59 HB2 0.00 -0.00 0.15 -0.04 2.15 2.26 2ek6A1 MET 59 HB3 0.01 0.01 0.07 -0.04 2.03 2.08 2ek6A1 MET 59 HG2 0.02 0.03 -0.13 -0.04 2.63 2.51 2ek6A1 MET 59 HG3 0.02 -0.03 -0.07 -0.04 2.56 2.44 2ek6A1 MET 59 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 2ek6A1 VAL 60 H -0.00 0.51 0.26 -0.55 8.24 8.46 2ek6A1 VAL 60 HA -0.13 0.16 0.72 -0.75 4.13 4.13 2ek6A1 VAL 60 HB -0.23 -0.01 -0.03 -0.04 2.12 1.80 2ek6A1 VAL 60 HG13 -0.58 0.02 -0.14 -0.04 0.97 0.23 2ek6A1 VAL 60 HG23 0.06 0.02 -0.36 -0.04 0.95 0.62 2ek6A1 ALA 61 H -0.21 0.16 0.08 -0.55 8.40 7.89 2ek6A1 ALA 61 HA -0.01 0.28 1.09 -0.75 4.34 4.95 2ek6A1 ALA 61 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.31 2ek6A1 PHE 62 H 0.18 0.42 0.10 -0.55 8.34 8.48 2ek6A1 PHE 62 HA -0.05 0.08 1.03 -0.75 4.62 4.92 2ek6A1 PHE 62 HB2 -0.03 0.03 0.03 -0.04 3.15 3.14 2ek6A1 PHE 62 HB3 -0.02 -0.04 0.14 -0.04 3.06 3.10 2ek6A1 PHE 62 HD2 -0.04 0.03 -0.49 -0.04 7.28 6.74 2ek6A1 PHE 62 HE2 -0.16 0.05 -0.19 -0.04 7.38 7.04 2ek6A1 PHE 62 HZ -1.00 0.05 -0.15 -0.04 7.32 6.18 2ek6A1 GLU 63 H 0.18 0.53 0.27 -0.55 8.60 9.03 2ek6A1 GLU 63 HA 0.04 0.14 0.55 -0.75 4.29 4.27 2ek6A1 GLU 63 HB2 0.05 -0.07 0.09 -0.04 2.09 2.13 2ek6A1 GLU 63 HB3 0.03 -0.00 0.09 -0.04 1.99 2.07 2ek6A1 GLU 63 HG2 0.05 0.13 -0.12 -0.04 2.34 2.36 2ek6A1 GLU 63 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.28 2ek6A1 SER 64 H 0.11 0.10 0.01 -0.55 8.46 8.13 2ek6A1 SER 64 HA 0.03 0.35 0.79 -0.75 4.49 4.91 2ek6A1 SER 64 HB2 0.01 -0.06 0.22 -0.04 3.95 4.07 2ek6A1 SER 64 HB3 0.02 0.18 -0.09 -0.04 3.93 4.00 2ek6A1 ARG 65 H 0.01 0.27 0.23 -0.55 8.46 8.41 2ek6A1 ARG 65 HA 0.01 0.10 0.71 -0.75 4.34 4.41 2ek6A1 ARG 65 HB2 0.01 0.09 0.14 -0.04 1.90 2.10 2ek6A1 ARG 65 HB3 0.00 0.03 0.13 -0.04 1.80 1.93 2ek6A1 ARG 65 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.58 2ek6A1 ARG 65 HG3 0.00 0.00 0.14 -0.04 1.67 1.78 2ek6A1 ARG 65 HD2 0.01 0.04 0.04 -0.04 3.22 3.26 2ek6A1 ARG 65 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 2ek6A1 ASP 66 H -0.01 0.11 0.05 -0.55 8.40 8.00 2ek6A1 ASP 66 HA -0.03 0.19 0.62 -0.75 4.63 4.65 2ek6A1 ASP 66 HB2 -0.02 -0.00 0.05 -0.04 2.71 2.69 2ek6A1 ASP 66 HB3 -0.03 0.09 0.08 -0.04 2.70 2.80 2ek6A1 GLU 67 H -0.04 0.02 -0.46 -0.55 8.60 7.58 2ek6A1 GLU 67 HA -0.09 0.22 0.65 -0.75 4.29 4.31 2ek6A1 GLU 67 HB2 0.01 -0.11 0.07 -0.04 2.09 2.02 2ek6A1 GLU 67 HB3 -0.05 0.09 -0.04 -0.04 1.99 1.95 2ek6A1 GLU 67 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2ek6A1 GLU 67 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2ek6A1 ALA 68 H -0.14 0.08 -0.29 -0.55 8.40 7.50 2ek6A1 ALA 68 HA -0.90 0.16 0.52 -0.75 4.34 3.36 2ek6A1 ALA 68 HB3 -0.00 0.06 0.02 -0.04 1.41 1.44 2ek6A1 THR 69 H -0.09 0.30 -0.12 -0.55 8.28 7.82 2ek6A1 THR 69 HA -0.04 0.14 0.41 -0.75 4.39 4.15 2ek6A1 THR 69 HB -0.03 0.00 0.10 -0.04 4.32 4.35 2ek6A1 THR 69 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 2ek6A1 ALA 70 H -0.08 0.16 -0.53 -0.55 8.40 7.41 2ek6A1 ALA 70 HA 0.01 0.06 0.41 -0.75 4.34 4.06 2ek6A1 ALA 70 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2ek6A1 ALA 71 H -0.16 0.20 -0.54 -0.55 8.40 7.36 2ek6A1 ALA 71 HA -0.17 0.10 0.42 -0.75 4.34 3.94 2ek6A1 ALA 71 HB3 -0.19 0.04 0.02 -0.04 1.41 1.24 2ek6A1 VAL 72 H -0.04 0.44 -0.10 -0.55 8.24 7.99 2ek6A1 VAL 72 HA 0.07 -0.01 0.23 -0.75 4.13 3.67 2ek6A1 VAL 72 HB 0.00 0.03 0.06 -0.04 2.12 2.17 2ek6A1 VAL 72 HG13 0.03 -0.03 -0.31 -0.04 0.97 0.61 2ek6A1 VAL 72 HG23 0.02 0.18 -0.05 -0.04 0.95 1.06 2ek6A1 ILE 73 H 0.01 0.35 -0.28 -0.55 8.25 7.77 2ek6A1 ILE 73 HA 0.02 0.02 0.41 -0.75 4.18 3.88 2ek6A1 ILE 73 HB 0.02 0.03 0.10 -0.04 1.89 2.00 2ek6A1 ILE 73 HG12 0.01 -0.06 0.03 -0.04 1.49 1.42 2ek6A1 ILE 73 HG13 0.00 0.03 0.08 -0.04 1.21 1.29 2ek6A1 ILE 73 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2ek6A1 ILE 73 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 2ek6A1 ASP 74 H 0.03 0.36 -0.18 -0.55 8.40 8.07 2ek6A1 ASP 74 HA 0.03 0.01 0.48 -0.75 4.63 4.39 2ek6A1 ASP 74 HB2 0.10 0.11 0.23 -0.04 2.71 3.10 2ek6A1 ASP 74 HB3 0.12 -0.06 0.03 -0.04 2.70 2.74 2ek6A1 LEU 75 H -0.04 0.93 0.03 -0.55 8.37 8.75 2ek6A1 LEU 75 HA -0.07 0.22 0.95 -0.75 4.35 4.69 2ek6A1 LEU 75 HB2 -0.11 -0.02 -0.06 -0.04 1.64 1.41 2ek6A1 LEU 75 HB3 -0.35 -0.04 0.08 -0.04 1.64 1.28 2ek6A1 LEU 75 HG -0.43 -0.06 -0.05 -0.04 1.64 1.05 2ek6A1 LEU 75 HD13 -0.92 0.00 -0.03 -0.04 0.93 -0.06 2ek6A1 LEU 75 HD23 -0.33 0.03 -0.11 -0.04 0.89 0.44 2ek6A1 ASN 76 H 0.03 0.33 -0.23 -0.55 8.53 8.12 2ek6A1 ASN 76 HA 0.08 -0.10 0.48 -0.75 4.76 4.46 2ek6A1 ASN 76 HB2 0.04 0.24 0.27 -0.04 2.88 3.39 2ek6A1 ASN 76 HB3 0.03 0.05 0.15 -0.04 2.79 2.98 2ek6A1 ASN 76 HD21 0.02 -0.08 -0.00 -0.04 7.03 6.93 2ek6A1 ASN 76 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 2ek6A1 ASP 77 H 0.04 0.37 0.40 -0.55 8.40 8.66 2ek6A1 ASP 77 HA 0.02 0.08 0.33 -0.75 4.63 4.31 2ek6A1 ASP 77 HB2 0.02 0.26 0.15 -0.04 2.71 3.11 2ek6A1 ASP 77 HB3 0.02 -0.10 0.14 -0.04 2.70 2.72 2ek6A1 ARG 78 H 0.11 0.38 -0.51 -0.55 8.46 7.89 2ek6A1 ARG 78 HA 0.07 0.04 0.49 -0.75 4.34 4.18 2ek6A1 ARG 78 HB2 0.38 0.10 0.08 -0.04 1.90 2.42 2ek6A1 ARG 78 HB3 0.20 -0.02 0.08 -0.04 1.80 2.02 2ek6A1 ARG 78 HG2 0.05 0.00 -0.20 -0.04 1.67 1.48 2ek6A1 ARG 78 HG3 -0.03 -0.06 0.10 -0.04 1.67 1.64 2ek6A1 ARG 78 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.17 2ek6A1 ARG 78 HD3 0.04 -0.04 0.04 -0.04 3.22 3.22 2ek6A1 PRO 79 HA -0.06 0.35 0.86 -0.51 4.44 5.08 2ek6A1 PRO 79 HB2 0.00 0.07 -0.44 -0.04 2.28 1.87 2ek6A1 PRO 79 HB3 0.01 0.03 -0.29 -0.04 2.02 1.73 2ek6A1 PRO 79 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 2ek6A1 PRO 79 HG3 0.03 0.01 0.00 -0.04 2.03 2.02 2ek6A1 PRO 79 HD2 0.09 0.08 0.21 -0.04 3.68 4.02 2ek6A1 PRO 79 HD3 0.05 0.16 0.18 -0.04 3.65 4.01 2ek6A1 ILE 80 H -0.12 0.66 0.03 -0.55 8.25 8.26 2ek6A1 ILE 80 HA -0.07 0.11 0.68 -0.75 4.18 4.14 2ek6A1 ILE 80 HB -0.20 -0.00 0.22 -0.04 1.89 1.86 2ek6A1 ILE 80 HG12 -0.91 0.09 -0.14 -0.04 1.49 0.48 2ek6A1 ILE 80 HG13 -0.74 0.10 -0.16 -0.04 1.21 0.36 2ek6A1 ILE 80 HG23 -0.11 -0.03 -0.08 -0.04 0.93 0.66 2ek6A1 ILE 80 HD13 -0.52 -0.02 -0.08 -0.04 0.88 0.21 2ek6A1 GLY 81 H -0.01 0.21 -0.04 -0.55 8.43 8.04 2ek6A1 GLY 81 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 2ek6A1 GLY 81 HA3 -0.02 -0.03 0.48 -0.51 4.01 3.93 2ek6A1 SER 82 H -0.01 0.04 0.28 -0.55 8.46 8.22 2ek6A1 SER 82 HA -0.01 0.23 0.83 -0.75 4.49 4.80 2ek6A1 SER 82 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 2ek6A1 SER 82 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2ek6A1 ARG 83 H -0.03 0.09 0.15 -0.55 8.46 8.12 2ek6A1 ARG 83 HA -0.02 0.07 0.58 -0.75 4.34 4.21 2ek6A1 ARG 83 HB2 -0.05 -0.06 0.18 -0.04 1.90 1.92 2ek6A1 ARG 83 HB3 -0.04 0.41 -0.08 -0.04 1.80 2.05 2ek6A1 ARG 83 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.51 2ek6A1 ARG 83 HG3 -0.01 -0.18 -0.01 -0.04 1.67 1.43 2ek6A1 ARG 83 HD2 -0.03 0.33 -0.46 -0.04 3.22 3.02 2ek6A1 ARG 83 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.05 2ek6A1 LYS 84 H -0.02 0.10 0.17 -0.55 8.42 8.11 2ek6A1 LYS 84 HA -0.02 0.11 0.20 -0.75 4.32 3.85 2ek6A1 LYS 84 HB2 -0.01 -0.14 0.17 -0.04 1.87 1.85 2ek6A1 LYS 84 HB3 0.00 0.24 0.01 -0.04 1.79 2.01 2ek6A1 LYS 84 HG2 0.01 0.04 -0.08 -0.04 1.46 1.38 2ek6A1 LYS 84 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 2ek6A1 LYS 84 HD2 0.00 -0.11 0.05 -0.04 1.69 1.59 2ek6A1 LYS 84 HD3 0.01 0.13 0.07 -0.04 1.68 1.85 2ek6A1 LYS 84 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2ek6A1 LYS 84 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 2ek6A1 VAL 85 H -0.08 0.82 0.24 -0.55 8.24 8.67 2ek6A1 VAL 85 HA -0.07 0.20 0.59 -0.75 4.13 4.10 2ek6A1 VAL 85 HB -0.30 0.21 0.11 -0.04 2.12 2.10 2ek6A1 VAL 85 HG13 -0.15 -0.04 -0.20 -0.04 0.97 0.54 2ek6A1 VAL 85 HG23 -0.26 0.02 -0.14 -0.04 0.95 0.53 2ek6A1 LYS 86 H -0.02 0.48 0.20 -0.55 8.42 8.53 2ek6A1 LYS 86 HA 0.02 0.07 1.02 -0.75 4.32 4.68 2ek6A1 LYS 86 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 2ek6A1 LYS 86 HB3 0.01 -0.02 -0.07 -0.04 1.79 1.68 2ek6A1 LYS 86 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.35 2ek6A1 LYS 86 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 2ek6A1 LYS 86 HD2 0.00 0.19 -0.58 -0.04 1.69 1.25 2ek6A1 LYS 86 HD3 -0.01 0.03 -0.19 -0.04 1.68 1.47 2ek6A1 LYS 86 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.84 2ek6A1 LYS 86 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2ek6A1 LEU 87 H 0.05 0.19 0.23 -0.55 8.37 8.29 2ek6A1 LEU 87 HA 0.08 0.38 1.16 -0.75 4.35 5.22 2ek6A1 LEU 87 HB2 0.09 0.06 0.11 -0.04 1.64 1.85 2ek6A1 LEU 87 HB3 0.13 0.01 0.03 -0.04 1.64 1.77 2ek6A1 LEU 87 HG 0.13 -0.06 -0.36 -0.04 1.64 1.31 2ek6A1 LEU 87 HD13 0.24 0.01 -0.36 -0.04 0.93 0.78 2ek6A1 LEU 87 HD23 0.21 0.03 -0.13 -0.04 0.89 0.96 2ek6A1 SER 88 H 0.07 0.54 0.39 -0.55 8.46 8.90 2ek6A1 SER 88 HA 0.03 0.18 0.70 -0.75 4.49 4.65 2ek6A1 SER 88 HB2 0.02 -0.11 0.16 -0.04 3.95 3.98 2ek6A1 SER 88 HB3 0.03 0.10 -0.12 -0.04 3.93 3.89 2ek6A1 GLY 89 H 0.02 0.10 0.16 -0.55 8.43 8.17 2ek6A1 GLY 89 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 2ek6A1 GLY 89 HA3 0.03 0.15 0.62 -0.51 4.01 4.30 2ek6A1 PRO 90 HA 0.02 0.12 0.29 -0.51 4.44 4.36 2ek6A1 PRO 90 HB2 0.02 -0.02 0.13 -0.04 2.28 2.37 2ek6A1 PRO 90 HB3 0.04 0.36 0.09 -0.04 2.02 2.46 2ek6A1 PRO 90 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2ek6A1 PRO 90 HG3 0.01 -0.07 0.08 -0.04 2.03 2.01 2ek6A1 PRO 90 HD2 -0.00 0.10 0.28 -0.04 3.68 4.01 2ek6A1 PRO 90 HD3 0.01 0.10 -0.14 -0.04 3.65 3.57