============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 46 1.000 -10.014 -10.608 1.311 -99.200 -91.000 PHE 70 1.000 -6.230 -13.874 -1.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7vA20 MET 1 HA 0.00 -0.02 0.13 -0.75 4.52 3.87 2k7vA20 MET 1 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.06 2k7vA20 MET 1 HB3 0.00 -0.02 0.06 -0.04 2.03 2.04 2k7vA20 MET 1 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 2k7vA20 MET 1 HG3 0.00 -0.01 0.01 -0.04 2.56 2.53 2k7vA20 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2k7vA20 VAL 2 H 0.00 0.23 0.08 -0.55 8.24 8.01 2k7vA20 VAL 2 HA 0.00 0.03 0.59 -0.75 4.13 4.00 2k7vA20 VAL 2 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2k7vA20 VAL 2 HG13 0.00 0.04 -0.10 -0.04 0.97 0.87 2k7vA20 VAL 2 HG23 0.00 -0.00 0.02 -0.04 0.95 0.92 2k7vA20 LYS 3 H 0.00 0.11 0.15 -0.55 8.42 8.13 2k7vA20 LYS 3 HA 0.00 0.06 0.68 -0.75 4.32 4.31 2k7vA20 LYS 3 HB2 0.00 -0.02 0.18 -0.04 1.87 2.00 2k7vA20 LYS 3 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2k7vA20 LYS 3 HG2 0.00 0.07 0.03 -0.04 1.46 1.52 2k7vA20 LYS 3 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2k7vA20 LYS 3 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2k7vA20 LYS 3 HD3 0.00 0.05 -0.11 -0.04 1.68 1.58 2k7vA20 LYS 3 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2k7vA20 LYS 3 HE3 0.00 0.12 -0.07 -0.04 2.99 3.00 2k7vA20 GLU 4 H 0.00 0.14 0.16 -0.55 8.60 8.35 2k7vA20 GLU 4 HA 0.00 -0.00 0.33 -0.75 4.29 3.87 2k7vA20 GLU 4 HB2 0.00 0.23 -0.13 -0.04 2.09 2.15 2k7vA20 GLU 4 HB3 0.00 -0.08 0.20 -0.04 1.99 2.06 2k7vA20 GLU 4 HG2 0.00 -0.00 0.05 -0.04 2.34 2.34 2k7vA20 GLU 4 HG3 0.00 -0.08 -0.16 -0.04 2.34 2.06 2k7vA20 VAL 5 H 0.00 0.11 0.18 -0.55 8.24 7.98 2k7vA20 VAL 5 HA 0.00 0.16 0.89 -0.75 4.13 4.42 2k7vA20 VAL 5 HB 0.00 0.01 0.10 -0.04 2.12 2.19 2k7vA20 VAL 5 HG13 0.00 0.01 0.02 -0.04 0.97 0.97 2k7vA20 VAL 5 HG23 0.00 0.00 -0.05 -0.04 0.95 0.86 2k7vA20 ASN 6 H 0.00 0.02 0.19 -0.55 8.53 8.19 2k7vA20 ASN 6 HA 0.00 0.15 0.58 -0.75 4.76 4.74 2k7vA20 ASN 6 HB2 0.00 -0.02 0.14 -0.04 2.88 2.96 2k7vA20 ASN 6 HB3 0.00 0.10 -0.21 -0.04 2.79 2.64 2k7vA20 ASN 6 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.89 2k7vA20 ASN 6 HD22 0.00 -0.02 -0.11 -0.04 7.74 7.57 2k7vA20 VAL 7 H 0.00 -0.13 0.16 -0.55 8.24 7.72 2k7vA20 VAL 7 HA 0.00 0.07 0.45 -0.75 4.13 3.90 2k7vA20 VAL 7 HB 0.00 0.09 0.07 -0.04 2.12 2.25 2k7vA20 VAL 7 HG13 0.00 -0.03 0.07 -0.04 0.97 0.97 2k7vA20 VAL 7 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2k7vA20 PRO 8 HA 0.00 0.03 0.43 -0.51 4.44 4.39 2k7vA20 PRO 8 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.21 2k7vA20 PRO 8 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2k7vA20 PRO 8 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2k7vA20 PRO 8 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2k7vA20 PRO 8 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 2k7vA20 PRO 8 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 2k7vA20 ASP 9 H 0.00 0.03 0.15 -0.55 8.40 8.04 2k7vA20 ASP 9 HA 0.00 -0.01 0.34 -0.75 4.63 4.20 2k7vA20 ASP 9 HB2 0.00 0.23 -0.15 -0.04 2.71 2.75 2k7vA20 ASP 9 HB3 0.00 -0.11 0.18 -0.04 2.70 2.73 2k7vA20 ILE 10 H 0.00 0.12 0.17 -0.55 8.25 7.99 2k7vA20 ILE 10 HA 0.00 0.25 0.91 -0.75 4.18 4.59 2k7vA20 ILE 10 HB 0.00 -0.00 -0.03 -0.04 1.89 1.82 2k7vA20 ILE 10 HG12 0.00 -0.05 0.08 -0.04 1.49 1.48 2k7vA20 ILE 10 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 2k7vA20 ILE 10 HG23 0.00 0.00 -0.17 -0.04 0.93 0.73 2k7vA20 ILE 10 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 2k7vA20 VAL 15 H 0.00 0.31 0.11 -0.55 8.24 8.11 2k7vA20 VAL 15 HA 0.00 0.01 0.60 -0.75 4.13 3.98 2k7vA20 VAL 15 HB 0.00 0.13 -0.20 -0.04 2.12 2.01 2k7vA20 VAL 15 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2k7vA20 VAL 15 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2k7vA20 GLU 16 H 0.00 -0.14 0.18 -0.55 8.60 8.10 2k7vA20 GLU 16 HA 0.00 0.17 0.57 -0.75 4.29 4.27 2k7vA20 GLU 16 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 2k7vA20 GLU 16 HB3 0.00 0.09 -0.14 -0.04 1.99 1.90 2k7vA20 GLU 16 HG2 0.00 -0.10 -0.20 -0.04 2.34 1.99 2k7vA20 GLU 16 HG3 0.00 0.04 -0.38 -0.04 2.34 1.96 2k7vA20 VAL 17 H 0.00 -0.26 0.15 -0.55 8.24 7.59 2k7vA20 VAL 17 HA 0.00 -0.04 0.44 -0.75 4.13 3.77 2k7vA20 VAL 17 HB 0.00 0.23 0.18 -0.04 2.12 2.49 2k7vA20 VAL 17 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2k7vA20 VAL 17 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.74 2k7vA20 THR 18 H 0.00 0.03 0.10 -0.55 8.28 7.86 2k7vA20 THR 18 HA 0.00 0.24 0.75 -0.75 4.39 4.64 2k7vA20 THR 18 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 2k7vA20 THR 18 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.06 2k7vA20 GLU 19 H 0.00 0.14 0.13 -0.55 8.60 8.33 2k7vA20 GLU 19 HA 0.00 0.12 0.75 -0.75 4.29 4.41 2k7vA20 GLU 19 HB2 0.00 0.05 0.15 -0.04 2.09 2.26 2k7vA20 GLU 19 HB3 0.00 -0.05 0.08 -0.04 1.99 1.98 2k7vA20 GLU 19 HG2 0.00 -0.01 0.02 -0.04 2.34 2.30 2k7vA20 GLU 19 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 2k7vA20 VAL 20 H 0.00 0.18 0.17 -0.55 8.24 8.04 2k7vA20 VAL 20 HA 0.00 0.13 0.48 -0.75 4.13 3.99 2k7vA20 VAL 20 HB 0.00 0.01 0.11 -0.04 2.12 2.20 2k7vA20 VAL 20 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 2k7vA20 VAL 20 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 2k7vA20 MET 21 H 0.00 -0.03 -0.26 -0.55 8.47 7.63 2k7vA20 MET 21 HA 0.00 0.11 0.67 -0.75 4.52 4.55 2k7vA20 MET 21 HB2 0.00 -0.04 0.11 -0.04 2.15 2.17 2k7vA20 MET 21 HB3 0.00 0.10 -0.01 -0.04 2.03 2.07 2k7vA20 MET 21 HG2 0.00 -0.12 -0.00 -0.04 2.63 2.47 2k7vA20 MET 21 HG3 0.00 0.02 0.01 -0.04 2.56 2.55 2k7vA20 MET 21 HE3 0.00 0.02 0.00 -0.04 2.10 2.08 2k7vA20 VAL 22 H 0.00 0.17 0.15 -0.55 8.24 8.01 2k7vA20 VAL 22 HA 0.00 0.18 0.82 -0.75 4.13 4.38 2k7vA20 VAL 22 HB 0.00 -0.08 0.09 -0.04 2.12 2.09 2k7vA20 VAL 22 HG13 0.00 0.03 -0.15 -0.04 0.97 0.82 2k7vA20 VAL 22 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 2k7vA20 LYS 23 H 0.00 0.10 0.14 -0.55 8.42 8.10 2k7vA20 LYS 23 HA 0.00 0.16 0.65 -0.75 4.32 4.37 2k7vA20 LYS 23 HB2 0.00 -0.07 0.18 -0.04 1.87 1.94 2k7vA20 LYS 23 HB3 0.00 0.03 0.03 -0.04 1.79 1.80 2k7vA20 LYS 23 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 2k7vA20 LYS 23 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2k7vA20 LYS 23 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2k7vA20 LYS 23 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2k7vA20 LYS 23 HE2 0.00 0.00 0.04 -0.04 2.99 2.99 2k7vA20 LYS 23 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 2k7vA20 VAL 24 H 0.00 0.08 0.14 -0.55 8.24 7.91 2k7vA20 VAL 24 HA 0.00 0.24 0.89 -0.75 4.13 4.51 2k7vA20 VAL 24 HB 0.00 0.03 -0.00 -0.04 2.12 2.11 2k7vA20 VAL 24 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 2k7vA20 VAL 24 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.85 2k7vA20 GLY 25 H 0.00 0.23 0.11 -0.55 8.43 8.23 2k7vA20 GLY 25 HA2 0.00 0.14 0.96 -0.51 4.01 4.60 2k7vA20 GLY 25 HA3 0.00 0.07 0.26 -0.51 4.01 3.82 2k7vA20 ASP 26 H 0.00 0.13 0.12 -0.55 8.40 8.09 2k7vA20 ASP 26 HA 0.00 0.11 0.58 -0.75 4.63 4.57 2k7vA20 ASP 26 HB2 0.00 -0.00 0.00 -0.04 2.71 2.67 2k7vA20 ASP 26 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 2k7vA20 LYS 27 H 0.00 0.12 0.12 -0.55 8.42 8.10 2k7vA20 LYS 27 HA 0.00 0.12 0.67 -0.75 4.32 4.36 2k7vA20 LYS 27 HB2 0.00 -0.06 0.15 -0.04 1.87 1.92 2k7vA20 LYS 27 HB3 0.00 0.11 -0.03 -0.04 1.79 1.83 2k7vA20 LYS 27 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2k7vA20 LYS 27 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 2k7vA20 LYS 27 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2k7vA20 LYS 27 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2k7vA20 LYS 27 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 2k7vA20 LYS 27 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 2k7vA20 VAL 28 H 0.00 0.20 0.16 -0.55 8.24 8.05 2k7vA20 VAL 28 HA 0.00 0.03 0.55 -0.75 4.13 3.95 2k7vA20 VAL 28 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2k7vA20 VAL 28 HG13 0.00 0.02 -0.04 -0.04 0.97 0.92 2k7vA20 VAL 28 HG23 0.00 0.02 0.04 -0.04 0.95 0.96 2k7vA20 ALA 29 H 0.00 0.07 0.10 -0.55 8.40 8.03 2k7vA20 ALA 29 HA 0.00 -0.06 0.35 -0.75 4.34 3.88 2k7vA20 ALA 29 HB3 0.00 0.06 -0.02 -0.04 1.41 1.41 2k7vA20 ALA 30 H 0.00 0.01 0.05 -0.55 8.40 7.92 2k7vA20 ALA 30 HA 0.00 0.28 0.90 -0.75 4.34 4.76 2k7vA20 ALA 30 HB3 0.00 0.01 0.01 -0.04 1.41 1.38 2k7vA20 GLU 31 H 0.00 0.08 0.13 -0.55 8.60 8.26 2k7vA20 GLU 31 HA 0.00 0.16 0.90 -0.75 4.29 4.60 2k7vA20 GLU 31 HB2 0.00 0.10 0.06 -0.04 2.09 2.21 2k7vA20 GLU 31 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 2k7vA20 GLU 31 HG2 0.00 -0.10 0.18 -0.04 2.34 2.38 2k7vA20 GLU 31 HG3 0.00 0.04 0.22 -0.04 2.34 2.56 2k7vA20 GLN 32 H 0.00 -0.05 0.18 -0.55 8.47 8.06 2k7vA20 GLN 32 HA 0.00 0.21 0.78 -0.75 4.36 4.59 2k7vA20 GLN 32 HB2 0.00 0.00 -0.08 -0.04 2.15 2.03 2k7vA20 GLN 32 HB3 0.00 0.04 0.03 -0.04 2.02 2.04 2k7vA20 GLN 32 HG2 0.00 -0.18 -0.71 -0.04 2.40 1.47 2k7vA20 GLN 32 HG3 0.00 0.03 -0.16 -0.04 2.39 2.22 2k7vA20 GLN 32 HE21 0.00 0.00 0.04 -0.04 6.97 6.97 2k7vA20 GLN 32 HE22 0.00 -0.23 -0.08 -0.04 7.69 7.35 2k7vA20 SER 33 H 0.00 -0.23 0.24 -0.55 8.46 7.92 2k7vA20 SER 33 HA 0.00 0.23 0.81 -0.75 4.49 4.78 2k7vA20 SER 33 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 2k7vA20 SER 33 HB3 0.00 0.07 -0.12 -0.04 3.93 3.85 2k7vA20 LEU 34 H 0.00 -0.06 0.21 -0.55 8.37 7.98 2k7vA20 LEU 34 HA 0.00 0.25 0.76 -0.75 4.35 4.60 2k7vA20 LEU 34 HB2 0.00 -0.01 0.07 -0.04 1.64 1.65 2k7vA20 LEU 34 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 2k7vA20 LEU 34 HG 0.00 0.07 -0.00 -0.04 1.64 1.67 2k7vA20 LEU 34 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 2k7vA20 LEU 34 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2k7vA20 ILE 35 H 0.00 0.23 0.05 -0.55 8.25 7.98 2k7vA20 ILE 35 HA 0.00 0.11 0.91 -0.75 4.18 4.44 2k7vA20 ILE 35 HB 0.00 0.02 0.16 -0.04 1.89 2.03 2k7vA20 ILE 35 HG12 0.00 0.05 -0.17 -0.04 1.49 1.32 2k7vA20 ILE 35 HG13 0.00 -0.05 -0.39 -0.04 1.21 0.73 2k7vA20 ILE 35 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 2k7vA20 ILE 35 HD13 0.00 0.01 -0.04 -0.04 0.88 0.80 2k7vA20 THR 36 H 0.00 0.12 -0.00 -0.55 8.28 7.85 2k7vA20 THR 36 HA 0.00 -0.01 0.37 -0.75 4.39 4.00 2k7vA20 THR 36 HB 0.00 0.19 0.12 -0.04 4.32 4.59 2k7vA20 THR 36 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 2k7vA20 VAL 37 H 0.00 0.13 0.08 -0.55 8.24 7.89 2k7vA20 VAL 37 HA 0.00 0.14 0.85 -0.75 4.13 4.36 2k7vA20 VAL 37 HB 0.00 -0.02 -0.06 -0.04 2.12 2.00 2k7vA20 VAL 37 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2k7vA20 VAL 37 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 2k7vA20 GLU 38 H 0.00 0.03 0.11 -0.55 8.60 8.19 2k7vA20 GLU 38 HA 0.00 0.15 0.60 -0.75 4.29 4.29 2k7vA20 GLU 38 HB2 0.00 0.10 -0.22 -0.04 2.09 1.93 2k7vA20 GLU 38 HB3 0.00 -0.07 -0.03 -0.04 1.99 1.84 2k7vA20 GLU 38 HG2 0.00 0.03 -0.24 -0.04 2.34 2.08 2k7vA20 GLU 38 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 2k7vA20 GLY 39 H 0.00 0.08 0.07 -0.55 8.43 8.03 2k7vA20 GLY 39 HA2 0.00 0.10 0.39 -0.51 4.01 3.98 2k7vA20 GLY 39 HA3 0.00 0.11 0.45 -0.51 4.01 4.05 2k7vA20 ASP 40 H 0.00 0.04 0.16 -0.55 8.40 8.06 2k7vA20 ASP 40 HA 0.00 0.07 0.59 -0.75 4.63 4.54 2k7vA20 ASP 40 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 2k7vA20 ASP 40 HB3 0.00 0.11 0.10 -0.04 2.70 2.87 2k7vA20 LYS 41 H 0.00 0.10 0.23 -0.55 8.42 8.20 2k7vA20 LYS 41 HA 0.00 0.21 0.88 -0.75 4.32 4.66 2k7vA20 LYS 41 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 2k7vA20 LYS 41 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 2k7vA20 LYS 41 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 2k7vA20 LYS 41 HG3 0.00 -0.01 0.14 -0.04 1.46 1.55 2k7vA20 LYS 41 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2k7vA20 LYS 41 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.54 2k7vA20 LYS 41 HE2 0.00 -0.02 -0.15 -0.04 2.99 2.78 2k7vA20 LYS 41 HE3 0.00 0.02 -0.31 -0.04 2.99 2.66 2k7vA20 ALA 42 H 0.00 0.26 0.17 -0.55 8.40 8.28 2k7vA20 ALA 42 HA 0.00 0.10 0.65 -0.75 4.34 4.33 2k7vA20 ALA 42 HB3 0.00 0.03 -0.07 -0.04 1.41 1.34 2k7vA20 SER 43 H 0.00 0.26 0.17 -0.55 8.46 8.34 2k7vA20 SER 43 HA 0.00 0.16 0.79 -0.75 4.49 4.69 2k7vA20 SER 43 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2k7vA20 SER 43 HB3 0.00 0.02 -0.01 -0.04 3.93 3.89 2k7vA20 MET 44 H 0.00 0.22 0.10 -0.55 8.47 8.24 2k7vA20 MET 44 HA 0.00 0.14 0.95 -0.75 4.52 4.86 2k7vA20 MET 44 HB2 0.00 -0.01 -0.13 -0.04 2.15 1.97 2k7vA20 MET 44 HB3 0.00 -0.02 0.08 -0.04 2.03 2.05 2k7vA20 MET 44 HG2 0.00 -0.04 -0.04 -0.04 2.63 2.52 2k7vA20 MET 44 HG3 0.00 0.21 -0.21 -0.04 2.56 2.53 2k7vA20 MET 44 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2k7vA20 GLU 45 H 0.00 0.12 0.10 -0.55 8.60 8.28 2k7vA20 GLU 45 HA 0.00 0.07 0.54 -0.75 4.29 4.15 2k7vA20 GLU 45 HB2 -0.00 0.02 0.01 -0.04 2.09 2.07 2k7vA20 GLU 45 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 2k7vA20 GLU 45 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 2k7vA20 GLU 45 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 2k7vA20 VAL 46 H 0.00 0.13 0.17 -0.55 8.24 8.00 2k7vA20 VAL 46 HA 0.00 0.25 0.93 -0.75 4.13 4.55 2k7vA20 VAL 46 HB 0.01 0.09 -0.00 -0.04 2.12 2.17 2k7vA20 VAL 46 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 2k7vA20 VAL 46 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.86 2k7vA20 PRO 47 HA -0.01 0.07 0.69 -0.51 4.44 4.68 2k7vA20 PRO 47 HB2 -0.01 0.14 -0.06 -0.04 2.28 2.30 2k7vA20 PRO 47 HB3 -0.01 -0.00 -0.01 -0.04 2.02 1.95 2k7vA20 PRO 47 HG2 -0.00 0.07 0.00 -0.04 2.03 2.06 2k7vA20 PRO 47 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 2k7vA20 PRO 47 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2k7vA20 PRO 47 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 2k7vA20 ALA 48 H -0.04 0.07 0.10 -0.55 8.40 7.98 2k7vA20 ALA 48 HA -0.05 0.08 0.38 -0.75 4.34 3.99 2k7vA20 ALA 48 HB3 -0.20 0.01 0.01 -0.04 1.41 1.19 2k7vA20 PRO 49 HA 0.04 0.11 0.42 -0.51 4.44 4.50 2k7vA20 PRO 49 HB2 0.31 0.02 -0.02 -0.04 2.28 2.55 2k7vA20 PRO 49 HB3 0.10 0.03 0.11 -0.04 2.02 2.22 2k7vA20 PRO 49 HG2 -0.20 -0.00 0.11 -0.04 2.03 1.90 2k7vA20 PRO 49 HG3 0.10 0.03 0.09 -0.04 2.03 2.21 2k7vA20 PRO 49 HD2 -0.15 0.06 0.21 -0.04 3.68 3.75 2k7vA20 PRO 49 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 2k7vA20 PHE 50 H -0.46 0.17 -0.05 -0.55 8.34 7.46 2k7vA20 PHE 50 HA -0.08 0.15 0.63 -0.75 4.62 4.57 2k7vA20 PHE 50 HB2 -0.06 0.01 0.05 -0.04 3.15 3.11 2k7vA20 PHE 50 HB3 -0.03 0.07 -0.16 -0.04 3.06 2.89 2k7vA20 PHE 50 HD2 -0.03 0.16 -0.18 -0.04 7.28 7.18 2k7vA20 PHE 50 HE2 0.12 -0.02 -0.05 -0.04 7.38 7.38 2k7vA20 PHE 50 HZ 0.19 -0.04 0.02 -0.04 7.32 7.45 2k7vA20 ALA 51 H 0.03 0.11 0.08 -0.55 8.40 8.08 2k7vA20 ALA 51 HA -0.30 0.08 0.43 -0.75 4.34 3.79 2k7vA20 ALA 51 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 2k7vA20 GLY 52 H -0.24 0.21 0.17 -0.55 8.43 8.02 2k7vA20 GLY 52 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 2k7vA20 GLY 52 HA3 -0.03 0.09 0.30 -0.51 4.01 3.86 2k7vA20 VAL 53 H 0.17 0.19 0.14 -0.55 8.24 8.18 2k7vA20 VAL 53 HA 0.13 0.15 0.85 -0.75 4.13 4.51 2k7vA20 VAL 53 HB 0.09 -0.04 0.15 -0.04 2.12 2.28 2k7vA20 VAL 53 HG13 0.05 0.05 -0.05 -0.04 0.97 0.99 2k7vA20 VAL 53 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 2k7vA20 VAL 54 H 0.13 0.15 0.17 -0.55 8.24 8.15 2k7vA20 VAL 54 HA -0.09 0.13 0.55 -0.75 4.13 3.97 2k7vA20 VAL 54 HB 0.04 -0.00 0.12 -0.04 2.12 2.23 2k7vA20 VAL 54 HG13 -0.07 0.01 -0.26 -0.04 0.97 0.61 2k7vA20 VAL 54 HG23 0.11 0.01 -0.01 -0.04 0.95 1.02 2k7vA20 LYS 55 H -0.10 0.31 0.34 -0.55 8.42 8.42 2k7vA20 LYS 55 HA -0.01 0.18 0.88 -0.75 4.32 4.62 2k7vA20 LYS 55 HB2 -0.04 0.00 0.15 -0.04 1.87 1.94 2k7vA20 LYS 55 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 2k7vA20 LYS 55 HG2 0.02 0.00 -0.06 -0.04 1.46 1.37 2k7vA20 LYS 55 HG3 0.02 0.12 -0.03 -0.04 1.46 1.52 2k7vA20 LYS 55 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.57 2k7vA20 LYS 55 HD3 0.01 0.01 -0.11 -0.04 1.68 1.54 2k7vA20 LYS 55 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2k7vA20 LYS 55 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2k7vA20 GLU 56 H -0.09 0.14 0.22 -0.55 8.60 8.33 2k7vA20 GLU 56 HA -0.04 0.17 0.78 -0.75 4.29 4.45 2k7vA20 GLU 56 HB2 -0.03 0.09 -0.16 -0.04 2.09 1.95 2k7vA20 GLU 56 HB3 -0.05 0.00 0.01 -0.04 1.99 1.91 2k7vA20 GLU 56 HG2 -0.04 -0.38 -0.07 -0.04 2.34 1.81 2k7vA20 GLU 56 HG3 -0.03 0.06 0.09 -0.04 2.34 2.42 2k7vA20 LEU 57 H -0.04 0.18 0.12 -0.55 8.37 8.08 2k7vA20 LEU 57 HA -0.06 0.09 0.48 -0.75 4.35 4.11 2k7vA20 LEU 57 HB2 -0.03 0.21 0.11 -0.04 1.64 1.89 2k7vA20 LEU 57 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 2k7vA20 LEU 57 HG -0.03 -0.14 0.10 -0.04 1.64 1.54 2k7vA20 LEU 57 HD13 -0.02 0.05 -0.42 -0.04 0.93 0.49 2k7vA20 LEU 57 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 2k7vA20 LYS 58 H -0.04 -0.03 -0.26 -0.55 8.42 7.54 2k7vA20 LYS 58 HA -0.03 -0.05 0.25 -0.75 4.32 3.73 2k7vA20 LYS 58 HB2 -0.07 -0.04 -0.52 -0.04 1.87 1.20 2k7vA20 LYS 58 HB3 -0.05 0.32 0.12 -0.04 1.79 2.15 2k7vA20 LYS 58 HG2 -0.03 -0.07 -0.09 -0.04 1.46 1.22 2k7vA20 LYS 58 HG3 -0.04 -0.11 -0.34 -0.04 1.46 0.94 2k7vA20 LYS 58 HD2 -0.02 0.20 -0.31 -0.04 1.69 1.52 2k7vA20 LYS 58 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.49 2k7vA20 LYS 58 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2k7vA20 LYS 58 HE3 -0.02 -0.10 -0.11 -0.04 2.99 2.72 2k7vA20 VAL 59 H -0.03 0.62 -0.67 -0.55 8.24 7.61 2k7vA20 VAL 59 HA -0.02 0.12 0.87 -0.75 4.13 4.35 2k7vA20 VAL 59 HB -0.01 0.03 0.07 -0.04 2.12 2.16 2k7vA20 VAL 59 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.79 2k7vA20 VAL 59 HG23 -0.02 0.04 0.01 -0.04 0.95 0.94 2k7vA20 ASN 60 H -0.01 0.15 0.10 -0.55 8.53 8.22 2k7vA20 ASN 60 HA -0.01 0.09 0.64 -0.75 4.76 4.73 2k7vA20 ASN 60 HB2 -0.01 0.04 -0.04 -0.04 2.88 2.84 2k7vA20 ASN 60 HB3 -0.01 0.01 0.05 -0.04 2.79 2.81 2k7vA20 ASN 60 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2k7vA20 ASN 60 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.71 2k7vA20 VAL 61 H -0.01 0.10 0.14 -0.55 8.24 7.92 2k7vA20 VAL 61 HA -0.01 0.02 0.41 -0.75 4.13 3.80 2k7vA20 VAL 61 HB -0.00 0.00 0.13 -0.04 2.12 2.20 2k7vA20 VAL 61 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 2k7vA20 VAL 61 HG23 -0.01 0.01 0.10 -0.04 0.95 1.01 2k7vA20 GLY 62 H -0.00 0.12 0.21 -0.55 8.43 8.21 2k7vA20 GLY 62 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 2k7vA20 GLY 62 HA3 -0.00 0.15 0.72 -0.51 4.01 4.37 2k7vA20 ASP 63 H -0.01 0.16 0.06 -0.55 8.40 8.07 2k7vA20 ASP 63 HA -0.00 0.09 0.89 -0.75 4.63 4.86 2k7vA20 ASP 63 HB2 -0.01 -0.05 0.00 -0.04 2.71 2.62 2k7vA20 ASP 63 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 2k7vA20 LYS 64 H -0.00 0.13 0.12 -0.55 8.42 8.11 2k7vA20 LYS 64 HA -0.00 0.00 0.33 -0.75 4.32 3.89 2k7vA20 LYS 64 HB2 -0.00 0.04 0.09 -0.04 1.87 1.96 2k7vA20 LYS 64 HB3 -0.00 0.01 0.13 -0.04 1.79 1.88 2k7vA20 LYS 64 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 2k7vA20 LYS 64 HG3 -0.00 0.02 -0.24 -0.04 1.46 1.20 2k7vA20 LYS 64 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 2k7vA20 LYS 64 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 2k7vA20 LYS 64 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2k7vA20 LYS 64 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2k7vA20 VAL 65 H -0.00 0.12 0.21 -0.55 8.24 8.02 2k7vA20 VAL 65 HA -0.00 0.22 0.89 -0.75 4.13 4.48 2k7vA20 VAL 65 HB -0.00 0.08 -0.07 -0.04 2.12 2.09 2k7vA20 VAL 65 HG13 0.00 -0.03 -0.12 -0.04 0.97 0.79 2k7vA20 VAL 65 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 2k7vA20 LYS 66 H 0.00 0.27 0.18 -0.55 8.42 8.31 2k7vA20 LYS 66 HA 0.00 0.15 0.76 -0.75 4.32 4.48 2k7vA20 LYS 66 HB2 0.00 0.00 -0.08 -0.04 1.87 1.75 2k7vA20 LYS 66 HB3 0.00 0.02 0.03 -0.04 1.79 1.81 2k7vA20 LYS 66 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 2k7vA20 LYS 66 HG3 0.00 -0.05 -0.59 -0.04 1.46 0.79 2k7vA20 LYS 66 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.54 2k7vA20 LYS 66 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 2k7vA20 LYS 66 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.84 2k7vA20 LYS 66 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2k7vA20 THR 67 H 0.00 0.15 0.13 -0.55 8.28 8.01 2k7vA20 THR 67 HA 0.01 0.03 0.47 -0.75 4.39 4.15 2k7vA20 THR 67 HB 0.01 0.04 0.04 -0.04 4.32 4.36 2k7vA20 THR 67 HG23 0.01 0.01 0.07 -0.04 1.22 1.26 2k7vA20 GLY 68 H 0.01 0.17 0.26 -0.55 8.43 8.33 2k7vA20 GLY 68 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2k7vA20 GLY 68 HA3 0.01 0.19 0.83 -0.51 4.01 4.53 2k7vA20 SER 69 H 0.01 0.39 0.09 -0.55 8.46 8.39 2k7vA20 SER 69 HA 0.00 0.10 0.84 -0.75 4.49 4.67 2k7vA20 SER 69 HB2 0.00 -0.04 -0.00 -0.04 3.95 3.86 2k7vA20 SER 69 HB3 0.00 -0.03 0.22 -0.04 3.93 4.07 2k7vA20 LEU 70 H -0.00 0.11 0.16 -0.55 8.37 8.09 2k7vA20 LEU 70 HA 0.00 0.06 0.46 -0.75 4.35 4.12 2k7vA20 LEU 70 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 2k7vA20 LEU 70 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2k7vA20 LEU 70 HG 0.00 0.00 0.02 -0.04 1.64 1.62 2k7vA20 LEU 70 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 2k7vA20 LEU 70 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 2k7vA20 ILE 71 H -0.03 0.00 0.21 -0.55 8.25 7.89 2k7vA20 ILE 71 HA -0.03 0.22 0.87 -0.75 4.18 4.49 2k7vA20 ILE 71 HB -0.02 0.01 0.02 -0.04 1.89 1.86 2k7vA20 ILE 71 HG12 -0.00 -0.02 0.10 -0.04 1.49 1.52 2k7vA20 ILE 71 HG13 -0.03 -0.03 0.07 -0.04 1.21 1.18 2k7vA20 ILE 71 HG23 -0.01 0.04 -0.17 -0.04 0.93 0.75 2k7vA20 ILE 71 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 2k7vA20 MET 72 H -0.08 0.04 0.25 -0.55 8.47 8.14 2k7vA20 MET 72 HA -0.19 0.31 0.75 -0.75 4.52 4.63 2k7vA20 MET 72 HB2 -0.25 -0.04 -0.03 -0.04 2.15 1.80 2k7vA20 MET 72 HB3 -0.67 -0.04 -0.00 -0.04 2.03 1.27 2k7vA20 MET 72 HG2 -0.14 0.14 0.09 -0.04 2.63 2.68 2k7vA20 MET 72 HG3 -0.08 -0.03 -0.44 -0.04 2.56 1.96 2k7vA20 MET 72 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 2k7vA20 ILE 73 H -0.38 0.25 0.17 -0.55 8.25 7.74 2k7vA20 ILE 73 HA -0.15 0.17 0.92 -0.75 4.18 4.37 2k7vA20 ILE 73 HB -0.10 -0.10 0.13 -0.04 1.89 1.77 2k7vA20 ILE 73 HG12 -0.05 0.10 -0.17 -0.04 1.49 1.33 2k7vA20 ILE 73 HG13 -0.10 -0.07 -0.42 -0.04 1.21 0.57 2k7vA20 ILE 73 HG23 0.00 0.02 -0.08 -0.04 0.93 0.84 2k7vA20 ILE 73 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 2k7vA20 PHE 74 H 0.10 0.21 0.11 -0.55 8.34 8.20 2k7vA20 PHE 74 HA 0.03 0.43 0.92 -0.75 4.62 5.25 2k7vA20 PHE 74 HB2 0.20 0.04 -0.04 -0.04 3.15 3.31 2k7vA20 PHE 74 HB3 0.07 -0.12 -0.15 -0.04 3.06 2.82 2k7vA20 PHE 74 HD2 -0.26 -0.02 -0.49 -0.04 7.28 6.47 2k7vA20 PHE 74 HE2 -0.18 -0.00 -0.14 -0.04 7.38 7.02 2k7vA20 PHE 74 HZ -0.13 0.00 -0.10 -0.04 7.32 7.05 2k7vA20 GLU 75 H 0.19 0.40 0.21 -0.55 8.60 8.85 2k7vA20 GLU 75 HA 0.11 0.12 0.67 -0.75 4.29 4.43 2k7vA20 GLU 75 HB2 0.06 0.03 0.08 -0.04 2.09 2.23 2k7vA20 GLU 75 HB3 0.08 -0.05 0.25 -0.04 1.99 2.23 2k7vA20 GLU 75 HG2 0.05 -0.03 -0.15 -0.04 2.34 2.17 2k7vA20 GLU 75 HG3 0.05 0.03 -0.03 -0.04 2.34 2.34 2k7vA20 VAL 76 H 0.13 0.34 0.17 -0.55 8.24 8.33 2k7vA20 VAL 76 HA 0.09 0.10 0.90 -0.75 4.13 4.47 2k7vA20 VAL 76 HB 0.22 0.04 -0.07 -0.04 2.12 2.27 2k7vA20 VAL 76 HG13 -0.03 0.04 0.11 -0.04 0.97 1.05 2k7vA20 VAL 76 HG23 -0.05 0.03 -0.27 -0.04 0.95 0.63 2k7vA20 GLU 77 H 0.03 0.16 0.06 -0.55 8.60 8.31 2k7vA20 GLU 77 HA 0.01 0.03 0.49 -0.75 4.29 4.06 2k7vA20 GLU 77 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 2k7vA20 GLU 77 HB3 0.01 -0.00 0.17 -0.04 1.99 2.13 2k7vA20 GLU 77 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 2k7vA20 GLU 77 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.29 2k7vA20 GLY 78 H -0.01 0.18 0.28 -0.55 8.43 8.34 2k7vA20 GLY 78 HA2 -0.02 0.01 0.33 -0.51 4.01 3.81 2k7vA20 GLY 78 HA3 -0.02 0.05 0.52 -0.51 4.01 4.06 2k7vA20 ALA 79 H -0.03 0.18 0.11 -0.55 8.40 8.11 2k7vA20 ALA 79 HA -0.10 0.12 0.71 -0.75 4.34 4.32 2k7vA20 ALA 79 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.26 2k7vA20 ALA 80 H -0.07 0.13 0.05 -0.55 8.40 7.96 2k7vA20 ALA 80 HA -0.02 0.14 0.64 -0.75 4.34 4.34 2k7vA20 ALA 80 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 2k7vA20 PRO 81 HA -0.02 0.01 0.38 -0.51 4.44 4.30 2k7vA20 PRO 81 HB2 -0.01 0.00 0.02 -0.04 2.28 2.26 2k7vA20 PRO 81 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2k7vA20 PRO 81 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2k7vA20 PRO 81 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2k7vA20 PRO 81 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2k7vA20 PRO 81 HD3 -0.01 0.17 0.28 -0.04 3.65 4.04 2k7vA20 ALA 82 H -0.01 0.10 0.19 -0.55 8.40 8.13 2k7vA20 ALA 82 HA -0.00 0.13 0.71 -0.75 4.34 4.42 2k7vA20 ALA 82 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2k7vA20 ALA 83 H 0.00 0.26 0.11 -0.55 8.40 8.22 2k7vA20 ALA 83 HA 0.00 0.10 0.75 -0.75 4.34 4.44 2k7vA20 ALA 83 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 2k7vA20 ALA 84 H 0.00 0.18 -0.05 -0.55 8.40 7.99 2k7vA20 ALA 84 HA 0.00 0.09 0.65 -0.75 4.34 4.33 2k7vA20 ALA 84 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2k7vA20 PRO 85 HA 0.00 0.13 0.50 -0.51 4.44 4.57 2k7vA20 PRO 85 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 2k7vA20 PRO 85 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2k7vA20 PRO 85 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 2k7vA20 PRO 85 HG3 0.00 0.05 0.02 -0.04 2.03 2.07 2k7vA20 PRO 85 HD2 0.00 0.10 0.10 -0.04 3.68 3.84 2k7vA20 PRO 85 HD3 0.00 0.10 -0.02 -0.04 3.65 3.69 2k7vA20 ALA 86 H 0.00 0.00 -0.47 -0.55 8.40 7.39 2k7vA20 ALA 86 HA 0.00 0.26 0.85 -0.75 4.34 4.70 2k7vA20 ALA 86 HB3 0.00 -0.06 0.06 -0.04 1.41 1.37 2k7vA20 LYS 87 H 0.00 -0.07 0.19 -0.55 8.42 7.99 2k7vA20 LYS 87 HA 0.00 0.32 0.90 -0.75 4.32 4.79 2k7vA20 LYS 87 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 2k7vA20 LYS 87 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 2k7vA20 LYS 87 HG2 0.00 0.14 -0.16 -0.04 1.46 1.41 2k7vA20 LYS 87 HG3 0.00 -0.08 -0.27 -0.04 1.46 1.07 2k7vA20 LYS 87 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2k7vA20 LYS 87 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2k7vA20 LYS 87 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2k7vA20 LYS 87 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2k7vA20 GLN 88 H 0.00 -0.13 0.18 -0.55 8.47 7.97 2k7vA20 GLN 88 HA -0.00 0.30 0.86 -0.75 4.36 4.77 2k7vA20 GLN 88 HB2 -0.00 -0.04 0.05 -0.04 2.15 2.11 2k7vA20 GLN 88 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 2k7vA20 GLN 88 HG2 0.00 -0.11 -0.10 -0.04 2.40 2.15 2k7vA20 GLN 88 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 2k7vA20 GLN 88 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 2k7vA20 GLN 88 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 2k7vA20 GLU 89 H 0.00 -0.14 -0.18 -0.55 8.60 7.73 2k7vA20 GLU 89 HA -0.00 0.31 0.70 -0.75 4.29 4.54 2k7vA20 GLU 89 HB2 -0.00 -0.07 0.02 -0.04 2.09 2.00 2k7vA20 GLU 89 HB3 -0.00 0.07 0.03 -0.04 1.99 2.05 2k7vA20 GLU 89 HG2 -0.00 0.13 -0.13 -0.04 2.34 2.29 2k7vA20 GLU 89 HG3 -0.00 -0.15 -0.30 -0.04 2.34 1.85