============================================================================= 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 -35.395 -29.918 -13.335 -99.200 -91.000 PHE 21 1.000 -43.912 -30.082 0.800 -99.200 -91.000 PHE 22 1.000 -40.405 -27.927 3.991 -99.200 -91.000 TYR 23 0.840 -49.268 -22.393 7.943 -99.200 -91.000 TYR 25 0.840 -44.375 -29.412 9.737 -99.200 -91.000 TYR 36 0.840 -28.847 -22.738 -8.788 -99.200 -91.000 PHE 50 1.000 -37.765 -27.726 9.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ek6B1 PRO 13 HA 0.01 -0.03 0.21 -0.51 4.44 4.11 2ek6B1 PRO 13 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 2ek6B1 PRO 13 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 2ek6B1 PRO 13 HG2 0.01 -0.00 0.03 -0.04 2.03 2.03 2ek6B1 PRO 13 HG3 0.00 -0.01 0.03 -0.04 2.03 2.02 2ek6B1 PRO 13 HD2 0.01 0.01 0.02 -0.04 3.68 3.68 2ek6B1 PRO 13 HD3 0.00 -0.00 0.00 -0.04 3.65 3.61 2ek6B1 THR 14 H 0.04 0.32 0.05 -0.55 8.28 8.14 2ek6B1 THR 14 HA 0.03 0.16 0.82 -0.75 4.39 4.64 2ek6B1 THR 14 HB 0.03 -0.02 0.02 -0.04 4.32 4.31 2ek6B1 THR 14 HG23 0.02 -0.04 -0.22 -0.04 1.22 0.95 2ek6B1 VAL 15 H 0.03 0.29 0.09 -0.55 8.24 8.10 2ek6B1 VAL 15 HA 0.06 0.27 0.87 -0.75 4.13 4.58 2ek6B1 VAL 15 HB 0.02 0.02 -0.01 -0.04 2.12 2.11 2ek6B1 VAL 15 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 2ek6B1 VAL 15 HG23 0.01 -0.00 -0.24 -0.04 0.95 0.68 2ek6B1 ILE 16 H 0.06 0.37 0.38 -0.55 8.25 8.51 2ek6B1 ILE 16 HA 0.03 0.25 1.01 -0.75 4.18 4.73 2ek6B1 ILE 16 HB 0.06 0.07 -0.04 -0.04 1.89 1.93 2ek6B1 ILE 16 HG12 0.14 0.20 0.12 -0.04 1.49 1.91 2ek6B1 ILE 16 HG13 0.12 -0.04 -0.19 -0.04 1.21 1.06 2ek6B1 ILE 16 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.62 2ek6B1 ILE 16 HD13 0.12 -0.02 -0.15 -0.04 0.88 0.80 2ek6B1 LYS 17 H 0.04 0.63 0.41 -0.55 8.42 8.94 2ek6B1 LYS 17 HA 0.03 0.27 1.18 -0.75 4.32 5.05 2ek6B1 LYS 17 HB2 0.02 -0.04 0.09 -0.04 1.87 1.89 2ek6B1 LYS 17 HB3 0.02 -0.02 0.15 -0.04 1.79 1.90 2ek6B1 LYS 17 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.20 2ek6B1 LYS 17 HG3 0.01 0.12 0.20 -0.04 1.46 1.74 2ek6B1 LYS 17 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2ek6B1 LYS 17 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2ek6B1 LYS 17 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2ek6B1 LYS 17 HE3 0.00 0.00 -0.09 -0.04 2.99 2.86 2ek6B1 VAL 18 H 0.03 0.65 0.44 -0.55 8.24 8.80 2ek6B1 VAL 18 HA 0.05 0.37 1.02 -0.75 4.13 4.82 2ek6B1 VAL 18 HB 0.03 -0.15 0.03 -0.04 2.12 1.99 2ek6B1 VAL 18 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.73 2ek6B1 VAL 18 HG23 0.23 0.01 -0.30 -0.04 0.95 0.84 2ek6B1 GLN 19 H -0.01 0.46 0.36 -0.55 8.47 8.73 2ek6B1 GLN 19 HA -0.03 0.22 0.95 -0.75 4.36 4.75 2ek6B1 GLN 19 HB2 0.00 0.01 -0.00 -0.04 2.15 2.12 2ek6B1 GLN 19 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 2ek6B1 GLN 19 HG2 -0.00 -0.01 -0.13 -0.04 2.40 2.21 2ek6B1 GLN 19 HG3 0.00 -0.13 -0.98 -0.04 2.39 1.24 2ek6B1 GLN 19 HE21 0.01 -0.02 -0.22 -0.04 6.97 6.70 2ek6B1 GLN 19 HE22 0.02 0.13 -0.33 -0.04 7.69 7.47 2ek6B1 ASN 20 H 0.01 0.19 0.16 -0.55 8.53 8.35 2ek6B1 ASN 20 HA 0.03 0.02 0.30 -0.75 4.76 4.36 2ek6B1 ASN 20 HB2 -0.02 0.16 -0.21 -0.04 2.88 2.78 2ek6B1 ASN 20 HB3 -0.02 0.01 0.09 -0.04 2.79 2.84 2ek6B1 ASN 20 HD21 0.00 -0.06 0.00 -0.04 7.03 6.94 2ek6B1 ASN 20 HD22 -0.00 0.11 0.03 -0.04 7.74 7.83 2ek6B1 MET 21 H -0.02 0.34 -0.06 -0.55 8.47 8.18 2ek6B1 MET 21 HA -0.07 0.16 0.56 -0.75 4.52 4.41 2ek6B1 MET 21 HB2 -0.05 -0.02 -0.15 -0.04 2.15 1.89 2ek6B1 MET 21 HB3 -0.07 -0.02 -0.06 -0.04 2.03 1.84 2ek6B1 MET 21 HG2 -0.17 0.04 -0.19 -0.04 2.63 2.26 2ek6B1 MET 21 HG3 -0.09 0.05 -0.26 -0.04 2.56 2.23 2ek6B1 MET 21 HE3 -0.07 -0.02 -0.40 -0.04 2.10 1.58 2ek6B1 PRO 22 HA 0.08 0.05 0.38 -0.51 4.44 4.44 2ek6B1 PRO 22 HB2 0.03 -0.03 0.05 -0.04 2.28 2.30 2ek6B1 PRO 22 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 2ek6B1 PRO 22 HG2 0.01 0.10 -0.10 -0.04 2.03 2.00 2ek6B1 PRO 22 HG3 -0.00 -0.05 0.07 -0.04 2.03 2.00 2ek6B1 PRO 22 HD2 -0.04 0.04 0.12 -0.04 3.68 3.76 2ek6B1 PRO 22 HD3 -0.02 0.22 0.25 -0.04 3.65 4.05 2ek6B1 PHE 23 H 0.25 0.11 0.12 -0.55 8.34 8.26 2ek6B1 PHE 23 HA -0.05 0.06 0.31 -0.75 4.62 4.18 2ek6B1 PHE 23 HB2 -0.02 -0.04 0.10 -0.04 3.15 3.14 2ek6B1 PHE 23 HB3 -0.03 0.01 -0.00 -0.04 3.06 2.99 2ek6B1 PHE 23 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.12 2ek6B1 PHE 23 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 2ek6B1 PHE 23 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 2ek6B1 THR 24 H 0.10 0.05 -0.36 -0.55 8.28 7.52 2ek6B1 THR 24 HA 0.03 0.19 0.87 -0.75 4.39 4.72 2ek6B1 THR 24 HB 0.03 0.02 0.01 -0.04 4.32 4.34 2ek6B1 THR 24 HG23 0.06 -0.00 -0.08 -0.04 1.22 1.16 2ek6B1 VAL 25 H -0.00 0.34 0.08 -0.55 8.24 8.11 2ek6B1 VAL 25 HA 0.00 0.09 0.63 -0.75 4.13 4.10 2ek6B1 VAL 25 HB -0.02 0.14 -0.22 -0.04 2.12 1.98 2ek6B1 VAL 25 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.68 2ek6B1 VAL 25 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.84 2ek6B1 SER 26 H 0.01 0.13 0.13 -0.55 8.46 8.19 2ek6B1 SER 26 HA 0.01 0.28 0.92 -0.75 4.49 4.95 2ek6B1 SER 26 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2ek6B1 SER 26 HB3 0.01 0.13 0.02 -0.04 3.93 4.04 2ek6B1 ILE 27 H 0.02 0.24 0.18 -0.55 8.25 8.14 2ek6B1 ILE 27 HA 0.04 0.15 0.44 -0.75 4.18 4.05 2ek6B1 ILE 27 HB 0.03 -0.02 0.12 -0.04 1.89 1.98 2ek6B1 ILE 27 HG12 0.02 -0.03 0.13 -0.04 1.49 1.57 2ek6B1 ILE 27 HG13 0.02 0.08 0.07 -0.04 1.21 1.34 2ek6B1 ILE 27 HG23 0.03 0.02 -0.04 -0.04 0.93 0.90 2ek6B1 ILE 27 HD13 0.02 0.02 -0.06 -0.04 0.88 0.83 2ek6B1 ASP 28 H 0.03 0.09 -0.01 -0.55 8.40 7.96 2ek6B1 ASP 28 HA 0.05 0.11 0.34 -0.75 4.63 4.37 2ek6B1 ASP 28 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 2ek6B1 ASP 28 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 2ek6B1 GLU 29 H 0.03 -0.02 -0.61 -0.55 8.60 7.45 2ek6B1 GLU 29 HA 0.05 0.11 0.43 -0.75 4.29 4.12 2ek6B1 GLU 29 HB2 0.02 0.13 0.13 -0.04 2.09 2.33 2ek6B1 GLU 29 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 2ek6B1 GLU 29 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 2ek6B1 GLU 29 HG3 0.02 -0.10 0.01 -0.04 2.34 2.23 2ek6B1 ILE 30 H 0.05 0.33 -0.06 -0.55 8.25 8.02 2ek6B1 ILE 30 HA 0.05 0.09 0.44 -0.75 4.18 4.00 2ek6B1 ILE 30 HB 0.09 0.01 0.16 -0.04 1.89 2.10 2ek6B1 ILE 30 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.38 2ek6B1 ILE 30 HG13 0.01 0.16 0.01 -0.04 1.21 1.35 2ek6B1 ILE 30 HG23 0.25 0.00 -0.21 -0.04 0.93 0.93 2ek6B1 ILE 30 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 2ek6B1 LEU 31 H 0.12 0.69 -0.06 -0.55 8.37 8.57 2ek6B1 LEU 31 HA 0.25 0.03 0.33 -0.75 4.35 4.20 2ek6B1 LEU 31 HB2 0.10 0.08 0.05 -0.04 1.64 1.83 2ek6B1 LEU 31 HB3 0.13 0.00 -0.07 -0.04 1.64 1.66 2ek6B1 LEU 31 HG 0.07 0.02 -0.01 -0.04 1.64 1.68 2ek6B1 LEU 31 HD13 0.08 0.02 -0.05 -0.04 0.93 0.94 2ek6B1 LEU 31 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 2ek6B1 ASP 32 H 0.13 0.24 -0.53 -0.55 8.40 7.69 2ek6B1 ASP 32 HA 0.14 -0.01 0.42 -0.75 4.63 4.43 2ek6B1 ASP 32 HB2 0.09 0.27 0.20 -0.04 2.71 3.23 2ek6B1 ASP 32 HB3 0.07 -0.01 0.01 -0.04 2.70 2.72 2ek6B1 PHE 33 H 0.21 0.28 -0.22 -0.55 8.34 8.06 2ek6B1 PHE 33 HA -0.07 0.05 0.40 -0.75 4.62 4.26 2ek6B1 PHE 33 HB2 -0.13 -0.05 0.17 -0.04 3.15 3.10 2ek6B1 PHE 33 HB3 -0.30 0.18 0.16 -0.04 3.06 3.06 2ek6B1 PHE 33 HD2 -0.89 0.04 -0.10 -0.04 7.28 6.29 2ek6B1 PHE 33 HE2 -0.30 -0.05 -0.26 -0.04 7.38 6.74 2ek6B1 PHE 33 HZ -0.15 0.13 -0.07 -0.04 7.32 7.19 2ek6B1 PHE 34 H 0.27 0.27 -0.31 -0.55 8.34 8.02 2ek6B1 PHE 34 HA -0.04 0.18 0.64 -0.75 4.62 4.65 2ek6B1 PHE 34 HB2 0.12 0.01 0.02 -0.04 3.15 3.25 2ek6B1 PHE 34 HB3 0.13 -0.12 0.09 -0.04 3.06 3.12 2ek6B1 PHE 34 HD2 0.06 0.01 -0.13 -0.04 7.28 7.18 2ek6B1 PHE 34 HE2 0.12 -0.04 -0.20 -0.04 7.38 7.22 2ek6B1 PHE 34 HZ 0.20 -0.00 -0.22 -0.04 7.32 7.26 2ek6B1 TYR 35 H 0.27 0.38 -0.54 -0.55 8.29 7.86 2ek6B1 TYR 35 HA 0.15 -0.06 0.45 -0.75 4.56 4.34 2ek6B1 TYR 35 HB2 0.08 0.08 0.19 -0.04 3.06 3.36 2ek6B1 TYR 35 HB3 0.07 0.06 0.08 -0.04 2.98 3.14 2ek6B1 TYR 35 HD2 0.04 0.03 -0.07 -0.04 7.15 7.11 2ek6B1 TYR 35 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.79 2ek6B1 GLY 36 H -0.75 0.07 0.20 -0.55 8.43 7.40 2ek6B1 GLY 36 HA2 -0.45 -0.06 0.34 -0.51 4.01 3.33 2ek6B1 GLY 36 HA3 -0.27 0.16 0.57 -0.51 4.01 3.96 2ek6B1 TYR 37 H 0.16 0.39 -0.02 -0.55 8.29 8.26 2ek6B1 TYR 37 HA 0.07 0.11 0.81 -0.75 4.56 4.79 2ek6B1 TYR 37 HB2 0.35 0.12 -0.04 -0.04 3.06 3.45 2ek6B1 TYR 37 HB3 0.42 -0.11 -0.01 -0.04 2.98 3.24 2ek6B1 TYR 37 HD2 0.06 0.08 -0.35 -0.04 7.15 6.90 2ek6B1 TYR 37 HE2 -0.00 0.07 -0.17 -0.04 6.85 6.71 2ek6B1 GLN 38 H 0.26 0.11 0.06 -0.55 8.47 8.35 2ek6B1 GLN 38 HA 0.01 0.22 0.66 -0.75 4.36 4.50 2ek6B1 GLN 38 HB2 0.13 -0.12 0.23 -0.04 2.15 2.35 2ek6B1 GLN 38 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2ek6B1 GLN 38 HG2 0.00 0.08 -0.05 -0.04 2.40 2.39 2ek6B1 GLN 38 HG3 0.03 0.01 -0.02 -0.04 2.39 2.37 2ek6B1 GLN 38 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 2ek6B1 GLN 38 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 2ek6B1 VAL 39 H -0.12 0.48 -0.07 -0.55 8.24 7.97 2ek6B1 VAL 39 HA -1.21 0.12 0.48 -0.75 4.13 2.77 2ek6B1 VAL 39 HB -0.22 -0.01 0.08 -0.04 2.12 1.93 2ek6B1 VAL 39 HG13 -0.43 0.00 -0.20 -0.04 0.97 0.29 2ek6B1 VAL 39 HG23 -0.63 0.02 -0.11 -0.04 0.95 0.19 2ek6B1 ILE 40 H -0.35 0.54 0.31 -0.55 8.25 8.21 2ek6B1 ILE 40 HA -0.10 0.06 0.38 -0.75 4.18 3.76 2ek6B1 ILE 40 HB -0.12 -0.07 0.03 -0.04 1.89 1.69 2ek6B1 ILE 40 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 2ek6B1 ILE 40 HG13 -0.10 -0.04 -0.18 -0.04 1.21 0.85 2ek6B1 ILE 40 HG23 -0.05 0.03 -0.14 -0.04 0.93 0.73 2ek6B1 ILE 40 HD13 -0.02 0.00 -0.27 -0.04 0.88 0.55 2ek6B1 PRO 41 HA -0.05 -0.04 0.48 -0.51 4.44 4.32 2ek6B1 PRO 41 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 2ek6B1 PRO 41 HB3 -0.02 0.04 0.13 -0.04 2.02 2.12 2ek6B1 PRO 41 HG2 -0.03 0.01 0.11 -0.04 2.03 2.09 2ek6B1 PRO 41 HG3 -0.02 0.04 0.09 -0.04 2.03 2.09 2ek6B1 PRO 41 HD2 -0.05 0.02 0.23 -0.04 3.68 3.83 2ek6B1 PRO 41 HD3 -0.06 0.26 0.23 -0.04 3.65 4.05 2ek6B1 GLY 42 H -0.03 0.11 0.18 -0.55 8.43 8.15 2ek6B1 GLY 42 HA2 -0.01 0.00 0.37 -0.51 4.01 3.85 2ek6B1 GLY 42 HA3 -0.02 0.15 0.53 -0.51 4.01 4.17 2ek6B1 SER 43 H -0.06 0.38 -0.38 -0.55 8.46 7.85 2ek6B1 SER 43 HA -0.03 0.13 0.44 -0.75 4.49 4.27 2ek6B1 SER 43 HB2 -0.07 -0.08 0.09 -0.04 3.95 3.85 2ek6B1 SER 43 HB3 -0.08 0.07 -0.04 -0.04 3.93 3.84 2ek6B1 VAL 44 H -0.04 -0.05 -0.28 -0.55 8.24 7.32 2ek6B1 VAL 44 HA -0.03 0.28 0.68 -0.75 4.13 4.31 2ek6B1 VAL 44 HB 0.01 -0.07 0.12 -0.04 2.12 2.13 2ek6B1 VAL 44 HG13 0.03 0.00 -0.15 -0.04 0.97 0.82 2ek6B1 VAL 44 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.84 2ek6B1 CYS 45 H -0.00 0.63 0.47 -0.55 8.50 9.04 2ek6B1 CYS 45 HA 0.02 0.12 0.89 -0.75 4.58 4.86 2ek6B1 CYS 45 HB2 0.00 0.18 0.16 -0.04 2.97 3.27 2ek6B1 CYS 45 HB3 0.01 -0.16 0.22 -0.04 2.97 3.00 2ek6B1 LEU 46 H 0.05 0.16 0.15 -0.55 8.37 8.19 2ek6B1 LEU 46 HA -0.07 0.13 0.65 -0.75 4.35 4.30 2ek6B1 LEU 46 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 2ek6B1 LEU 46 HB3 -0.20 0.04 0.08 -0.04 1.64 1.52 2ek6B1 LEU 46 HG 0.03 0.00 0.06 -0.04 1.64 1.69 2ek6B1 LEU 46 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2ek6B1 LEU 46 HD23 -0.02 -0.03 -0.21 -0.04 0.89 0.59 2ek6B1 LYS 47 H -0.17 0.63 0.40 -0.55 8.42 8.73 2ek6B1 LYS 47 HA 0.03 0.14 0.68 -0.75 4.32 4.41 2ek6B1 LYS 47 HB2 -0.12 -0.09 0.01 -0.04 1.87 1.63 2ek6B1 LYS 47 HB3 -0.05 0.02 0.00 -0.04 1.79 1.72 2ek6B1 LYS 47 HG2 -0.01 0.03 -0.16 -0.04 1.46 1.28 2ek6B1 LYS 47 HG3 -0.05 0.04 -0.23 -0.04 1.46 1.18 2ek6B1 LYS 47 HD2 -0.01 0.02 -0.16 -0.04 1.69 1.50 2ek6B1 LYS 47 HD3 -0.03 -0.03 -0.13 -0.04 1.68 1.44 2ek6B1 LYS 47 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2ek6B1 LYS 47 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2ek6B1 TYR 48 H 0.13 0.25 0.21 -0.55 8.29 8.34 2ek6B1 TYR 48 HA -0.07 0.27 0.86 -0.75 4.56 4.87 2ek6B1 TYR 48 HB2 -0.03 -0.01 -0.01 -0.04 3.06 2.97 2ek6B1 TYR 48 HB3 -0.03 -0.08 -0.11 -0.04 2.98 2.72 2ek6B1 TYR 48 HD2 -0.03 0.04 -0.28 -0.04 7.15 6.83 2ek6B1 TYR 48 HE2 -0.03 0.07 -0.05 -0.04 6.85 6.80 2ek6B1 ASN 49 H 0.04 0.29 0.19 -0.55 8.53 8.50 2ek6B1 ASN 49 HA 0.02 0.22 0.66 -0.75 4.76 4.91 2ek6B1 ASN 49 HB2 0.02 -0.09 0.21 -0.04 2.88 2.98 2ek6B1 ASN 49 HB3 0.00 0.12 0.09 -0.04 2.79 2.96 2ek6B1 ASN 49 HD21 0.03 0.04 -0.04 -0.04 7.03 7.01 2ek6B1 ASN 49 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2ek6B1 GLU 50 H 0.02 0.19 0.16 -0.55 8.60 8.43 2ek6B1 GLU 50 HA 0.02 0.17 0.44 -0.75 4.29 4.17 2ek6B1 GLU 50 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2ek6B1 GLU 50 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 2ek6B1 GLU 50 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.21 2ek6B1 GLU 50 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 2ek6B1 LYS 51 H 0.03 -0.07 -0.51 -0.55 8.42 7.32 2ek6B1 LYS 51 HA 0.02 0.22 0.73 -0.75 4.32 4.53 2ek6B1 LYS 51 HB2 0.03 -0.08 0.03 -0.04 1.87 1.81 2ek6B1 LYS 51 HB3 0.03 0.06 0.06 -0.04 1.79 1.89 2ek6B1 LYS 51 HG2 0.02 0.08 -0.02 -0.04 1.46 1.49 2ek6B1 LYS 51 HG3 0.02 -0.08 -0.07 -0.04 1.46 1.29 2ek6B1 LYS 51 HD2 0.02 0.02 0.00 -0.04 1.69 1.70 2ek6B1 LYS 51 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2ek6B1 LYS 51 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2ek6B1 LYS 51 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2ek6B1 GLY 52 H 0.06 0.36 -0.25 -0.55 8.43 8.06 2ek6B1 GLY 52 HA2 0.07 0.08 0.24 -0.51 4.01 3.89 2ek6B1 GLY 52 HA3 0.02 0.13 0.53 -0.51 4.01 4.18 2ek6B1 MET 53 H 0.08 -0.13 -0.11 -0.55 8.47 7.76 2ek6B1 MET 53 HA 0.11 0.29 0.87 -0.75 4.52 5.04 2ek6B1 MET 53 HB2 0.04 -0.12 -0.00 -0.04 2.15 2.03 2ek6B1 MET 53 HB3 0.05 0.12 0.04 -0.04 2.03 2.19 2ek6B1 MET 53 HG2 0.05 -0.02 -0.29 -0.04 2.63 2.33 2ek6B1 MET 53 HG3 0.05 -0.01 -0.06 -0.04 2.56 2.50 2ek6B1 MET 53 HE3 0.06 -0.01 0.02 -0.04 2.10 2.13 2ek6B1 PRO 54 HA -0.51 0.13 0.57 -0.51 4.44 4.12 2ek6B1 PRO 54 HB2 -0.35 0.06 0.11 -0.04 2.28 2.05 2ek6B1 PRO 54 HB3 -0.18 0.05 0.18 -0.04 2.02 2.03 2ek6B1 PRO 54 HG2 -0.02 -0.00 0.14 -0.04 2.03 2.11 2ek6B1 PRO 54 HG3 0.02 0.04 0.10 -0.04 2.03 2.16 2ek6B1 PRO 54 HD2 0.04 0.05 0.24 -0.04 3.68 3.96 2ek6B1 PRO 54 HD3 0.05 0.18 0.23 -0.04 3.65 4.06 2ek6B1 THR 55 H -0.47 0.39 0.35 -0.55 8.28 8.00 2ek6B1 THR 55 HA -0.47 0.20 0.85 -0.75 4.39 4.21 2ek6B1 THR 55 HB -0.23 0.01 0.03 -0.04 4.32 4.09 2ek6B1 THR 55 HG23 -0.10 -0.00 -0.06 -0.04 1.22 1.02 2ek6B1 GLY 56 H -0.51 0.12 0.07 -0.55 8.43 7.56 2ek6B1 GLY 56 HA2 -0.20 0.14 0.16 -0.51 4.01 3.59 2ek6B1 GLY 56 HA3 -0.13 0.17 0.62 -0.51 4.01 4.16 2ek6B1 GLU 57 H -0.23 -0.01 -0.02 -0.55 8.60 7.80 2ek6B1 GLU 57 HA -0.07 0.36 1.06 -0.75 4.29 4.89 2ek6B1 GLU 57 HB2 -0.10 -0.12 -0.00 -0.04 2.09 1.82 2ek6B1 GLU 57 HB3 -0.05 0.06 0.08 -0.04 1.99 2.04 2ek6B1 GLU 57 HG2 -0.03 0.13 0.15 -0.04 2.34 2.55 2ek6B1 GLU 57 HG3 -0.06 -0.04 -0.42 -0.04 2.34 1.78 2ek6B1 ALA 58 H -0.03 0.55 0.42 -0.55 8.40 8.80 2ek6B1 ALA 58 HA -0.04 0.23 0.89 -0.75 4.34 4.67 2ek6B1 ALA 58 HB3 -0.01 -0.01 -0.15 -0.04 1.41 1.20 2ek6B1 MET 59 H 0.00 0.45 0.39 -0.55 8.47 8.77 2ek6B1 MET 59 HA 0.02 0.41 1.08 -0.75 4.52 5.28 2ek6B1 MET 59 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 2ek6B1 MET 59 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 2ek6B1 MET 59 HG2 0.00 -0.06 -0.23 -0.04 2.63 2.30 2ek6B1 MET 59 HG3 0.01 -0.02 -0.06 -0.04 2.56 2.45 2ek6B1 MET 59 HE3 0.01 -0.01 -0.18 -0.04 2.10 1.88 2ek6B1 VAL 60 H 0.02 0.46 0.33 -0.55 8.24 8.50 2ek6B1 VAL 60 HA -0.09 0.15 0.68 -0.75 4.13 4.12 2ek6B1 VAL 60 HB -0.13 0.01 -0.09 -0.04 2.12 1.87 2ek6B1 VAL 60 HG13 -0.54 0.01 -0.17 -0.04 0.97 0.23 2ek6B1 VAL 60 HG23 0.03 -0.02 -0.39 -0.04 0.95 0.52 2ek6B1 ALA 61 H -0.16 0.15 0.10 -0.55 8.40 7.94 2ek6B1 ALA 61 HA 0.06 0.38 1.12 -0.75 4.34 5.14 2ek6B1 ALA 61 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 2ek6B1 PHE 62 H 0.20 0.61 0.31 -0.55 8.34 8.91 2ek6B1 PHE 62 HA -0.05 0.21 0.97 -0.75 4.62 5.00 2ek6B1 PHE 62 HB2 -0.03 0.09 0.02 -0.04 3.15 3.19 2ek6B1 PHE 62 HB3 -0.02 -0.18 0.04 -0.04 3.06 2.86 2ek6B1 PHE 62 HD2 -0.05 -0.01 -0.29 -0.04 7.28 6.88 2ek6B1 PHE 62 HE2 -0.15 -0.00 -0.25 -0.04 7.38 6.94 2ek6B1 PHE 62 HZ -0.55 0.06 -0.17 -0.04 7.32 6.62 2ek6B1 GLU 63 H 0.12 0.26 0.22 -0.55 8.60 8.64 2ek6B1 GLU 63 HA 0.04 0.13 0.51 -0.75 4.29 4.21 2ek6B1 GLU 63 HB2 0.05 -0.06 0.16 -0.04 2.09 2.20 2ek6B1 GLU 63 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 2ek6B1 GLU 63 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2ek6B1 GLU 63 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 2ek6B1 SER 64 H 0.10 0.04 0.01 -0.55 8.46 8.06 2ek6B1 SER 64 HA 0.03 0.34 1.03 -0.75 4.49 5.13 2ek6B1 SER 64 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 2ek6B1 SER 64 HB3 0.02 0.14 -0.01 -0.04 3.93 4.04 2ek6B1 ARG 65 H 0.01 0.23 0.18 -0.55 8.46 8.32 2ek6B1 ARG 65 HA -0.01 0.15 0.48 -0.75 4.34 4.20 2ek6B1 ARG 65 HB2 -0.00 0.04 0.18 -0.04 1.90 2.08 2ek6B1 ARG 65 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 2ek6B1 ARG 65 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 2ek6B1 ARG 65 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 2ek6B1 ARG 65 HD2 0.00 0.01 0.04 -0.04 3.22 3.22 2ek6B1 ARG 65 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 2ek6B1 ASP 66 H -0.01 0.08 -0.04 -0.55 8.40 7.88 2ek6B1 ASP 66 HA -0.02 0.13 0.34 -0.75 4.63 4.32 2ek6B1 ASP 66 HB2 -0.00 -0.02 0.04 -0.04 2.71 2.68 2ek6B1 ASP 66 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 2ek6B1 GLU 67 H -0.02 0.08 -0.33 -0.55 8.60 7.79 2ek6B1 GLU 67 HA -0.03 0.16 0.58 -0.75 4.29 4.25 2ek6B1 GLU 67 HB2 0.09 -0.03 0.07 -0.04 2.09 2.18 2ek6B1 GLU 67 HB3 0.14 0.03 0.02 -0.04 1.99 2.14 2ek6B1 GLU 67 HG2 0.07 0.10 0.04 -0.04 2.34 2.51 2ek6B1 GLU 67 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 2ek6B1 ALA 68 H -0.19 0.34 -0.23 -0.55 8.40 7.78 2ek6B1 ALA 68 HA -1.04 0.10 0.48 -0.75 4.34 3.13 2ek6B1 ALA 68 HB3 -0.11 0.05 0.01 -0.04 1.41 1.32 2ek6B1 THR 69 H -0.13 0.35 -0.19 -0.55 8.28 7.76 2ek6B1 THR 69 HA -0.07 0.15 0.47 -0.75 4.39 4.18 2ek6B1 THR 69 HB -0.04 0.06 0.07 -0.04 4.32 4.36 2ek6B1 THR 69 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 2ek6B1 ALA 70 H -0.09 0.28 -0.19 -0.55 8.40 7.85 2ek6B1 ALA 70 HA 0.01 0.06 0.40 -0.75 4.34 4.06 2ek6B1 ALA 70 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 2ek6B1 ALA 71 H -0.25 0.20 -0.52 -0.55 8.40 7.29 2ek6B1 ALA 71 HA -0.51 0.11 0.54 -0.75 4.34 3.73 2ek6B1 ALA 71 HB3 -0.35 0.02 -0.01 -0.04 1.41 1.02 2ek6B1 VAL 72 H -0.13 0.35 -0.25 -0.55 8.24 7.66 2ek6B1 VAL 72 HA 0.03 0.00 0.25 -0.75 4.13 3.65 2ek6B1 VAL 72 HB -0.04 0.08 0.06 -0.04 2.12 2.18 2ek6B1 VAL 72 HG13 0.01 0.00 -0.24 -0.04 0.97 0.70 2ek6B1 VAL 72 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 2ek6B1 ILE 73 H -0.03 0.29 -0.37 -0.55 8.25 7.59 2ek6B1 ILE 73 HA -0.00 0.11 0.52 -0.75 4.18 4.05 2ek6B1 ILE 73 HB 0.00 0.01 0.02 -0.04 1.89 1.88 2ek6B1 ILE 73 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.37 2ek6B1 ILE 73 HG13 -0.02 0.31 0.12 -0.04 1.21 1.58 2ek6B1 ILE 73 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2ek6B1 ILE 73 HD13 -0.01 -0.05 -0.03 -0.04 0.88 0.75 2ek6B1 ASP 74 H -0.01 0.24 -0.17 -0.55 8.40 7.91 2ek6B1 ASP 74 HA 0.01 0.06 0.53 -0.75 4.63 4.48 2ek6B1 ASP 74 HB2 0.04 0.03 0.20 -0.04 2.71 2.95 2ek6B1 ASP 74 HB3 0.07 -0.02 0.01 -0.04 2.70 2.72 2ek6B1 LEU 75 H -0.12 0.37 0.02 -0.55 8.37 8.10 2ek6B1 LEU 75 HA -0.16 0.10 0.42 -0.75 4.35 3.95 2ek6B1 LEU 75 HB2 -0.17 -0.01 -0.11 -0.04 1.64 1.31 2ek6B1 LEU 75 HB3 -0.82 -0.01 0.04 -0.04 1.64 0.80 2ek6B1 LEU 75 HG -0.42 0.01 0.13 -0.04 1.64 1.31 2ek6B1 LEU 75 HD13 -0.57 0.01 -0.07 -0.04 0.93 0.26 2ek6B1 LEU 75 HD23 -0.23 0.01 -0.06 -0.04 0.89 0.56 2ek6B1 ASN 76 H 0.00 0.15 -0.58 -0.55 8.53 7.56 2ek6B1 ASN 76 HA 0.09 -0.14 0.37 -0.75 4.76 4.32 2ek6B1 ASN 76 HB2 0.03 0.47 0.27 -0.04 2.88 3.61 2ek6B1 ASN 76 HB3 0.02 0.03 0.08 -0.04 2.79 2.88 2ek6B1 ASN 76 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.89 2ek6B1 ASN 76 HD22 0.02 0.02 -0.12 -0.04 7.74 7.62 2ek6B1 ASP 77 H 0.07 0.44 0.35 -0.55 8.40 8.71 2ek6B1 ASP 77 HA 0.04 0.15 0.26 -0.75 4.63 4.33 2ek6B1 ASP 77 HB2 0.03 0.20 -0.26 -0.04 2.71 2.63 2ek6B1 ASP 77 HB3 0.03 -0.08 0.24 -0.04 2.70 2.84 2ek6B1 ARG 78 H 0.19 0.32 -0.01 -0.55 8.46 8.40 2ek6B1 ARG 78 HA 0.08 0.13 0.82 -0.75 4.34 4.62 2ek6B1 ARG 78 HB2 0.18 0.13 0.10 -0.04 1.90 2.26 2ek6B1 ARG 78 HB3 0.19 0.02 0.05 -0.04 1.80 2.02 2ek6B1 ARG 78 HG2 0.02 -0.07 0.02 -0.04 1.67 1.60 2ek6B1 ARG 78 HG3 0.00 0.13 -0.14 -0.04 1.67 1.63 2ek6B1 ARG 78 HD2 -0.27 0.01 0.02 -0.04 3.22 2.94 2ek6B1 ARG 78 HD3 -0.07 -0.08 0.02 -0.04 3.22 3.05 2ek6B1 PRO 79 HA 0.01 0.53 0.69 -0.51 4.44 5.16 2ek6B1 PRO 79 HB2 0.02 0.08 -0.22 -0.04 2.28 2.12 2ek6B1 PRO 79 HB3 0.02 -0.00 -0.24 -0.04 2.02 1.76 2ek6B1 PRO 79 HG2 0.06 -0.01 0.01 -0.04 2.03 2.05 2ek6B1 PRO 79 HG3 0.03 -0.00 0.00 -0.04 2.03 2.03 2ek6B1 PRO 79 HD2 0.08 0.08 0.20 -0.04 3.68 4.00 2ek6B1 PRO 79 HD3 0.05 0.14 0.15 -0.04 3.65 3.95 2ek6B1 ILE 80 H -0.05 0.56 -0.00 -0.55 8.25 8.21 2ek6B1 ILE 80 HA -0.03 0.06 0.55 -0.75 4.18 4.02 2ek6B1 ILE 80 HB -0.27 0.07 0.08 -0.04 1.89 1.72 2ek6B1 ILE 80 HG12 -0.16 0.00 0.08 -0.04 1.49 1.37 2ek6B1 ILE 80 HG13 -0.90 0.17 -0.14 -0.04 1.21 0.29 2ek6B1 ILE 80 HG23 -0.11 -0.05 -0.09 -0.04 0.93 0.64 2ek6B1 ILE 80 HD13 -0.49 -0.03 -0.07 -0.04 0.88 0.25 2ek6B1 GLY 81 H -0.00 0.15 0.08 -0.55 8.43 8.11 2ek6B1 GLY 81 HA2 -0.00 0.03 0.37 -0.51 4.01 3.89 2ek6B1 GLY 81 HA3 -0.01 0.04 0.61 -0.51 4.01 4.13 2ek6B1 SER 82 H -0.01 0.11 0.27 -0.55 8.46 8.29 2ek6B1 SER 82 HA -0.00 0.23 0.87 -0.75 4.49 4.83 2ek6B1 SER 82 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 2ek6B1 SER 82 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2ek6B1 ARG 83 H -0.02 0.28 0.07 -0.55 8.46 8.23 2ek6B1 ARG 83 HA -0.01 0.16 0.98 -0.75 4.34 4.72 2ek6B1 ARG 83 HB2 -0.03 0.16 0.14 -0.04 1.90 2.13 2ek6B1 ARG 83 HB3 -0.02 0.06 0.04 -0.04 1.80 1.84 2ek6B1 ARG 83 HG2 -0.02 0.01 -0.14 -0.04 1.67 1.48 2ek6B1 ARG 83 HG3 -0.02 -0.23 -0.05 -0.04 1.67 1.33 2ek6B1 ARG 83 HD2 -0.01 -0.16 -0.17 -0.04 3.22 2.85 2ek6B1 ARG 83 HD3 0.01 0.08 -0.53 -0.04 3.22 2.73 2ek6B1 LYS 84 H -0.01 0.11 0.08 -0.55 8.42 8.04 2ek6B1 LYS 84 HA 0.01 0.15 0.18 -0.75 4.32 3.91 2ek6B1 LYS 84 HB2 0.00 -0.10 0.15 -0.04 1.87 1.88 2ek6B1 LYS 84 HB3 0.02 0.11 -0.06 -0.04 1.79 1.82 2ek6B1 LYS 84 HG2 0.02 0.22 -0.06 -0.04 1.46 1.60 2ek6B1 LYS 84 HG3 0.01 -0.10 -0.21 -0.04 1.46 1.12 2ek6B1 LYS 84 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 2ek6B1 LYS 84 HD3 0.00 -0.07 0.04 -0.04 1.68 1.62 2ek6B1 LYS 84 HE2 0.01 0.08 0.05 -0.04 2.99 3.09 2ek6B1 LYS 84 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2ek6B1 VAL 85 H -0.05 0.76 0.21 -0.55 8.24 8.62 2ek6B1 VAL 85 HA -0.08 0.17 0.41 -0.75 4.13 3.87 2ek6B1 VAL 85 HB -0.25 0.10 0.06 -0.04 2.12 1.99 2ek6B1 VAL 85 HG13 -0.21 -0.04 -0.20 -0.04 0.97 0.48 2ek6B1 VAL 85 HG23 -0.44 0.00 -0.11 -0.04 0.95 0.37 2ek6B1 LYS 86 H -0.03 0.49 0.32 -0.55 8.42 8.64 2ek6B1 LYS 86 HA 0.03 0.09 1.01 -0.75 4.32 4.69 2ek6B1 LYS 86 HB2 0.01 -0.11 0.10 -0.04 1.87 1.82 2ek6B1 LYS 86 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 2ek6B1 LYS 86 HG2 0.01 0.06 -0.12 -0.04 1.46 1.36 2ek6B1 LYS 86 HG3 -0.00 0.13 -0.17 -0.04 1.46 1.38 2ek6B1 LYS 86 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2ek6B1 LYS 86 HD3 0.00 0.02 -0.05 -0.04 1.68 1.62 2ek6B1 LYS 86 HE2 0.00 -0.00 -0.30 -0.04 2.99 2.65 2ek6B1 LYS 86 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.84 2ek6B1 LEU 87 H 0.05 0.20 0.21 -0.55 8.37 8.27 2ek6B1 LEU 87 HA 0.08 0.34 1.02 -0.75 4.35 5.03 2ek6B1 LEU 87 HB2 0.07 0.12 0.14 -0.04 1.64 1.93 2ek6B1 LEU 87 HB3 0.09 -0.06 -0.04 -0.04 1.64 1.59 2ek6B1 LEU 87 HG 0.24 0.01 -0.19 -0.04 1.64 1.67 2ek6B1 LEU 87 HD13 0.15 -0.05 -0.48 -0.04 0.93 0.50 2ek6B1 LEU 87 HD23 0.20 -0.00 -0.32 -0.04 0.89 0.72 2ek6B1 SER 88 H 0.05 0.50 0.27 -0.55 8.46 8.73 2ek6B1 SER 88 HA 0.02 0.13 0.81 -0.75 4.49 4.69 2ek6B1 SER 88 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 2ek6B1 SER 88 HB3 0.02 0.07 -0.08 -0.04 3.93 3.89 2ek6B1 GLY 89 H 0.01 0.34 0.20 -0.55 8.43 8.43 2ek6B1 GLY 89 HA2 0.01 0.09 0.36 -0.51 4.01 3.96 2ek6B1 GLY 89 HA3 0.01 0.16 0.58 -0.51 4.01 4.24 2ek6B1 PRO 90 HA 0.00 0.27 0.15 -0.51 4.44 4.35 2ek6B1 PRO 90 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 2ek6B1 PRO 90 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.95 2ek6B1 PRO 90 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 2ek6B1 PRO 90 HG3 -0.02 -0.03 0.07 -0.04 2.03 2.01 2ek6B1 PRO 90 HD2 -0.02 0.15 0.40 -0.04 3.68 4.17 2ek6B1 PRO 90 HD3 -0.04 0.05 -0.03 -0.04 3.65 3.60