============================================================================= 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 -10.103 -10.760 1.359 -99.200 -91.000 PHE 70 1.000 -6.098 -13.870 -1.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7vA12 MET 1 HA -0.00 -0.03 0.16 -0.75 4.52 3.90 2k7vA12 MET 1 HB2 -0.00 0.02 -0.09 -0.04 2.15 2.04 2k7vA12 MET 1 HB3 -0.00 -0.02 -0.06 -0.04 2.03 1.92 2k7vA12 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 2k7vA12 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 2k7vA12 MET 1 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.03 2k7vA12 VAL 2 H -0.00 0.24 0.03 -0.55 8.24 7.96 2k7vA12 VAL 2 HA -0.00 -0.00 0.36 -0.75 4.13 3.73 2k7vA12 VAL 2 HB -0.00 0.04 0.16 -0.04 2.12 2.27 2k7vA12 VAL 2 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 2k7vA12 VAL 2 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 2k7vA12 LYS 3 H -0.00 0.29 0.35 -0.55 8.42 8.51 2k7vA12 LYS 3 HA -0.00 -0.07 0.40 -0.75 4.32 3.90 2k7vA12 LYS 3 HB2 -0.00 -0.00 -0.22 -0.04 1.87 1.60 2k7vA12 LYS 3 HB3 -0.00 0.16 -0.04 -0.04 1.79 1.87 2k7vA12 LYS 3 HG2 -0.00 0.09 -0.28 -0.04 1.46 1.24 2k7vA12 LYS 3 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.35 2k7vA12 LYS 3 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 2k7vA12 LYS 3 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 2k7vA12 LYS 3 HE2 -0.00 0.04 -0.08 -0.04 2.99 2.91 2k7vA12 LYS 3 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 2k7vA12 GLU 4 H -0.00 0.06 0.07 -0.55 8.60 8.18 2k7vA12 GLU 4 HA -0.00 -0.00 0.37 -0.75 4.29 3.90 2k7vA12 GLU 4 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.09 2k7vA12 GLU 4 HB3 -0.00 0.09 -0.09 -0.04 1.99 1.95 2k7vA12 GLU 4 HG2 -0.00 0.01 0.00 -0.04 2.34 2.32 2k7vA12 GLU 4 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 2k7vA12 VAL 5 H -0.00 0.07 0.19 -0.55 8.24 7.95 2k7vA12 VAL 5 HA -0.00 0.13 0.54 -0.75 4.13 4.05 2k7vA12 VAL 5 HB -0.00 -0.12 0.20 -0.04 2.12 2.16 2k7vA12 VAL 5 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2k7vA12 VAL 5 HG23 -0.00 0.03 0.08 -0.04 0.95 1.02 2k7vA12 ASN 6 H -0.00 0.06 0.11 -0.55 8.53 8.15 2k7vA12 ASN 6 HA -0.00 0.18 0.90 -0.75 4.76 5.09 2k7vA12 ASN 6 HB2 -0.00 -0.01 -0.00 -0.04 2.88 2.82 2k7vA12 ASN 6 HB3 -0.00 -0.04 0.05 -0.04 2.79 2.76 2k7vA12 ASN 6 HD21 -0.00 -0.07 -0.06 -0.04 7.03 6.86 2k7vA12 ASN 6 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 2k7vA12 VAL 7 H -0.00 0.11 0.12 -0.55 8.24 7.92 2k7vA12 VAL 7 HA -0.00 0.11 0.57 -0.75 4.13 4.06 2k7vA12 VAL 7 HB -0.00 0.04 0.08 -0.04 2.12 2.19 2k7vA12 VAL 7 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.91 2k7vA12 VAL 7 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 2k7vA12 PRO 8 HA -0.00 0.02 0.35 -0.51 4.44 4.30 2k7vA12 PRO 8 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.23 2k7vA12 PRO 8 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.11 2k7vA12 PRO 8 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 2k7vA12 PRO 8 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 2k7vA12 PRO 8 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 2k7vA12 PRO 8 HD3 -0.00 0.15 0.22 -0.04 3.65 3.99 2k7vA12 ASP 9 H -0.00 0.06 0.17 -0.55 8.40 8.08 2k7vA12 ASP 9 HA 0.00 0.16 0.68 -0.75 4.63 4.72 2k7vA12 ASP 9 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 2k7vA12 ASP 9 HB3 0.00 -0.06 0.09 -0.04 2.70 2.68 2k7vA12 ILE 10 H 0.00 0.14 0.15 -0.55 8.25 7.99 2k7vA12 ILE 10 HA 0.00 0.09 0.51 -0.75 4.18 4.02 2k7vA12 ILE 10 HB 0.00 0.05 0.10 -0.04 1.89 2.00 2k7vA12 ILE 10 HG12 0.00 0.04 -0.06 -0.04 1.49 1.42 2k7vA12 ILE 10 HG13 0.00 -0.02 0.09 -0.04 1.21 1.24 2k7vA12 ILE 10 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 2k7vA12 ILE 10 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 2k7vA12 VAL 15 H 0.00 0.15 0.12 -0.55 8.24 7.96 2k7vA12 VAL 15 HA 0.00 0.01 0.23 -0.75 4.13 3.62 2k7vA12 VAL 15 HB 0.00 -0.05 -0.04 -0.04 2.12 1.99 2k7vA12 VAL 15 HG13 0.00 0.02 -0.21 -0.04 0.97 0.73 2k7vA12 VAL 15 HG23 0.00 0.00 0.08 -0.04 0.95 1.00 2k7vA12 GLU 16 H 0.00 0.05 -0.80 -0.55 8.60 7.30 2k7vA12 GLU 16 HA 0.00 0.19 0.78 -0.75 4.29 4.52 2k7vA12 GLU 16 HB2 0.00 0.06 -0.14 -0.04 2.09 1.97 2k7vA12 GLU 16 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 2k7vA12 GLU 16 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 2k7vA12 GLU 16 HG3 0.00 -0.00 -0.25 -0.04 2.34 2.05 2k7vA12 VAL 17 H -0.00 0.18 0.03 -0.55 8.24 7.90 2k7vA12 VAL 17 HA -0.00 0.20 0.88 -0.75 4.13 4.45 2k7vA12 VAL 17 HB -0.00 -0.02 0.16 -0.04 2.12 2.22 2k7vA12 VAL 17 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 2k7vA12 VAL 17 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 2k7vA12 THR 18 H -0.00 0.27 0.06 -0.55 8.28 8.06 2k7vA12 THR 18 HA -0.00 0.08 0.79 -0.75 4.39 4.50 2k7vA12 THR 18 HB -0.00 0.04 0.08 -0.04 4.32 4.40 2k7vA12 THR 18 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.14 2k7vA12 GLU 19 H -0.00 0.10 0.18 -0.55 8.60 8.34 2k7vA12 GLU 19 HA -0.00 0.23 0.80 -0.75 4.29 4.56 2k7vA12 GLU 19 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 2k7vA12 GLU 19 HB3 -0.00 0.03 -0.16 -0.04 1.99 1.82 2k7vA12 GLU 19 HG2 -0.00 0.01 -0.21 -0.04 2.34 2.10 2k7vA12 GLU 19 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.27 2k7vA12 VAL 20 H -0.00 -0.04 0.10 -0.55 8.24 7.75 2k7vA12 VAL 20 HA -0.00 0.17 0.85 -0.75 4.13 4.40 2k7vA12 VAL 20 HB -0.00 -0.04 0.06 -0.04 2.12 2.11 2k7vA12 VAL 20 HG13 -0.00 0.05 -0.08 -0.04 0.97 0.90 2k7vA12 VAL 20 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 2k7vA12 MET 21 H -0.00 0.17 0.14 -0.55 8.47 8.23 2k7vA12 MET 21 HA -0.00 0.07 0.65 -0.75 4.52 4.49 2k7vA12 MET 21 HB2 -0.00 0.03 0.06 -0.04 2.15 2.21 2k7vA12 MET 21 HB3 -0.00 -0.01 -0.07 -0.04 2.03 1.91 2k7vA12 MET 21 HG2 -0.00 0.03 -0.05 -0.04 2.63 2.56 2k7vA12 MET 21 HG3 -0.00 0.02 -0.03 -0.04 2.56 2.51 2k7vA12 MET 21 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 2k7vA12 VAL 22 H -0.00 0.05 0.09 -0.55 8.24 7.84 2k7vA12 VAL 22 HA -0.00 0.23 0.77 -0.75 4.13 4.37 2k7vA12 VAL 22 HB -0.00 -0.20 0.18 -0.04 2.12 2.06 2k7vA12 VAL 22 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 2k7vA12 VAL 22 HG23 -0.00 0.03 -0.07 -0.04 0.95 0.86 2k7vA12 LYS 23 H -0.00 0.02 0.08 -0.55 8.42 7.97 2k7vA12 LYS 23 HA -0.00 -0.06 0.36 -0.75 4.32 3.87 2k7vA12 LYS 23 HB2 -0.00 -0.07 -0.13 -0.04 1.87 1.63 2k7vA12 LYS 23 HB3 -0.00 0.25 -0.03 -0.04 1.79 1.96 2k7vA12 LYS 23 HG2 -0.00 0.04 -0.40 -0.04 1.46 1.06 2k7vA12 LYS 23 HG3 -0.00 -0.00 -0.09 -0.04 1.46 1.33 2k7vA12 LYS 23 HD2 -0.00 0.03 -0.09 -0.04 1.69 1.60 2k7vA12 LYS 23 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.51 2k7vA12 LYS 23 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 2k7vA12 LYS 23 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.83 2k7vA12 VAL 24 H -0.00 0.02 0.06 -0.55 8.24 7.77 2k7vA12 VAL 24 HA -0.00 0.19 0.51 -0.75 4.13 4.08 2k7vA12 VAL 24 HB 0.00 -0.10 0.17 -0.04 2.12 2.15 2k7vA12 VAL 24 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2k7vA12 VAL 24 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.89 2k7vA12 GLY 25 H -0.00 0.02 0.08 -0.55 8.43 7.98 2k7vA12 GLY 25 HA2 -0.00 0.16 0.73 -0.51 4.01 4.39 2k7vA12 GLY 25 HA3 -0.00 0.01 0.28 -0.51 4.01 3.79 2k7vA12 ASP 26 H -0.00 0.23 0.13 -0.55 8.40 8.21 2k7vA12 ASP 26 HA -0.00 0.13 0.85 -0.75 4.63 4.85 2k7vA12 ASP 26 HB2 -0.00 0.09 -0.06 -0.04 2.71 2.69 2k7vA12 ASP 26 HB3 -0.00 0.00 0.14 -0.04 2.70 2.80 2k7vA12 LYS 27 H -0.00 0.24 0.05 -0.55 8.42 8.15 2k7vA12 LYS 27 HA -0.00 0.19 0.93 -0.75 4.32 4.69 2k7vA12 LYS 27 HB2 -0.00 -0.03 -0.18 -0.04 1.87 1.61 2k7vA12 LYS 27 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 2k7vA12 LYS 27 HG2 -0.00 0.11 0.03 -0.04 1.46 1.57 2k7vA12 LYS 27 HG3 -0.00 -0.04 -0.05 -0.04 1.46 1.33 2k7vA12 LYS 27 HD2 -0.00 -0.05 -0.24 -0.04 1.69 1.36 2k7vA12 LYS 27 HD3 -0.00 -0.03 -0.37 -0.04 1.68 1.23 2k7vA12 LYS 27 HE2 -0.00 -0.12 -0.34 -0.04 2.99 2.49 2k7vA12 LYS 27 HE3 -0.00 0.37 -0.12 -0.04 2.99 3.20 2k7vA12 VAL 28 H -0.00 0.08 0.15 -0.55 8.24 7.92 2k7vA12 VAL 28 HA -0.00 0.20 0.84 -0.75 4.13 4.42 2k7vA12 VAL 28 HB -0.00 -0.01 -0.01 -0.04 2.12 2.06 2k7vA12 VAL 28 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.92 2k7vA12 VAL 28 HG23 -0.00 0.00 -0.24 -0.04 0.95 0.67 2k7vA12 ALA 29 H -0.00 0.02 0.22 -0.55 8.40 8.10 2k7vA12 ALA 29 HA -0.00 0.17 0.76 -0.75 4.34 4.51 2k7vA12 ALA 29 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 2k7vA12 ALA 30 H -0.00 0.09 0.09 -0.55 8.40 8.03 2k7vA12 ALA 30 HA -0.00 -0.09 0.42 -0.75 4.34 3.92 2k7vA12 ALA 30 HB3 -0.00 0.09 0.02 -0.04 1.41 1.47 2k7vA12 GLU 31 H -0.00 0.01 0.12 -0.55 8.60 8.18 2k7vA12 GLU 31 HA -0.00 0.24 0.66 -0.75 4.29 4.44 2k7vA12 GLU 31 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.05 2k7vA12 GLU 31 HB3 -0.00 -0.05 0.07 -0.04 1.99 1.96 2k7vA12 GLU 31 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 2k7vA12 GLU 31 HG3 -0.00 0.00 -0.03 -0.04 2.34 2.27 2k7vA12 GLN 32 H -0.00 -0.03 0.11 -0.55 8.47 8.00 2k7vA12 GLN 32 HA -0.00 0.07 0.51 -0.75 4.36 4.19 2k7vA12 GLN 32 HB2 -0.00 0.03 0.16 -0.04 2.15 2.30 2k7vA12 GLN 32 HB3 -0.00 -0.09 0.07 -0.04 2.02 1.96 2k7vA12 GLN 32 HG2 -0.00 -0.05 0.10 -0.04 2.40 2.40 2k7vA12 GLN 32 HG3 -0.00 0.05 0.06 -0.04 2.39 2.46 2k7vA12 GLN 32 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.95 2k7vA12 GLN 32 HE22 -0.00 0.05 0.02 -0.04 7.69 7.71 2k7vA12 SER 33 H -0.00 0.15 0.15 -0.55 8.46 8.22 2k7vA12 SER 33 HA -0.00 0.21 0.68 -0.75 4.49 4.63 2k7vA12 SER 33 HB2 -0.00 0.03 0.16 -0.04 3.95 4.10 2k7vA12 SER 33 HB3 -0.00 0.08 0.03 -0.04 3.93 4.00 2k7vA12 LEU 34 H -0.00 -0.06 -0.41 -0.55 8.37 7.36 2k7vA12 LEU 34 HA -0.00 -0.11 0.36 -0.75 4.35 3.84 2k7vA12 LEU 34 HB2 -0.00 -0.00 -0.12 -0.04 1.64 1.48 2k7vA12 LEU 34 HB3 -0.00 0.30 0.07 -0.04 1.64 1.97 2k7vA12 LEU 34 HG -0.00 -0.00 -0.21 -0.04 1.64 1.39 2k7vA12 LEU 34 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 2k7vA12 LEU 34 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2k7vA12 ILE 35 H -0.00 0.04 0.13 -0.55 8.25 7.87 2k7vA12 ILE 35 HA 0.00 0.32 0.78 -0.75 4.18 4.53 2k7vA12 ILE 35 HB 0.00 0.06 0.09 -0.04 1.89 2.01 2k7vA12 ILE 35 HG12 -0.00 -0.07 0.11 -0.04 1.49 1.49 2k7vA12 ILE 35 HG13 0.00 -0.31 -0.05 -0.04 1.21 0.81 2k7vA12 ILE 35 HG23 0.00 0.00 -0.09 -0.04 0.93 0.81 2k7vA12 ILE 35 HD13 0.00 0.04 0.02 -0.04 0.88 0.90 2k7vA12 THR 36 H -0.00 -0.05 0.02 -0.55 8.28 7.71 2k7vA12 THR 36 HA -0.00 0.01 0.25 -0.75 4.39 3.89 2k7vA12 THR 36 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 2k7vA12 THR 36 HG23 -0.00 0.00 -0.17 -0.04 1.22 1.01 2k7vA12 VAL 37 H 0.00 -0.10 -0.64 -0.55 8.24 6.95 2k7vA12 VAL 37 HA 0.00 0.13 0.67 -0.75 4.13 4.17 2k7vA12 VAL 37 HB 0.00 -0.08 0.07 -0.04 2.12 2.07 2k7vA12 VAL 37 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 2k7vA12 VAL 37 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 2k7vA12 GLU 38 H 0.00 0.18 0.15 -0.55 8.60 8.38 2k7vA12 GLU 38 HA 0.00 0.18 0.85 -0.75 4.29 4.57 2k7vA12 GLU 38 HB2 -0.00 0.02 -0.20 -0.04 2.09 1.86 2k7vA12 GLU 38 HB3 0.00 -0.07 0.08 -0.04 1.99 1.95 2k7vA12 GLU 38 HG2 -0.00 0.00 -0.26 -0.04 2.34 2.04 2k7vA12 GLU 38 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.30 2k7vA12 GLY 39 H 0.00 0.14 0.11 -0.55 8.43 8.13 2k7vA12 GLY 39 HA2 0.00 0.16 0.52 -0.51 4.01 4.18 2k7vA12 GLY 39 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 2k7vA12 ASP 40 H 0.00 0.22 0.11 -0.55 8.40 8.18 2k7vA12 ASP 40 HA 0.00 0.17 0.96 -0.75 4.63 5.01 2k7vA12 ASP 40 HB2 0.00 0.04 -0.08 -0.04 2.71 2.62 2k7vA12 ASP 40 HB3 0.00 -0.01 0.13 -0.04 2.70 2.77 2k7vA12 LYS 41 H 0.00 0.23 0.13 -0.55 8.42 8.22 2k7vA12 LYS 41 HA 0.00 0.19 0.99 -0.75 4.32 4.74 2k7vA12 LYS 41 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 2k7vA12 LYS 41 HB3 0.00 -0.01 -0.07 -0.04 1.79 1.67 2k7vA12 LYS 41 HG2 0.00 -0.03 0.10 -0.04 1.46 1.49 2k7vA12 LYS 41 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2k7vA12 LYS 41 HD2 0.00 0.01 -0.05 -0.04 1.69 1.62 2k7vA12 LYS 41 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2k7vA12 LYS 41 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2k7vA12 LYS 41 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2k7vA12 ALA 42 H 0.00 0.27 0.18 -0.55 8.40 8.30 2k7vA12 ALA 42 HA 0.00 0.13 0.72 -0.75 4.34 4.44 2k7vA12 ALA 42 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 2k7vA12 SER 43 H 0.00 0.26 0.17 -0.55 8.46 8.34 2k7vA12 SER 43 HA 0.00 0.17 0.82 -0.75 4.49 4.73 2k7vA12 SER 43 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2k7vA12 SER 43 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2k7vA12 MET 44 H 0.00 0.22 0.10 -0.55 8.47 8.24 2k7vA12 MET 44 HA 0.00 0.16 0.98 -0.75 4.52 4.90 2k7vA12 MET 44 HB2 0.00 0.00 -0.10 -0.04 2.15 2.01 2k7vA12 MET 44 HB3 0.00 -0.02 0.08 -0.04 2.03 2.05 2k7vA12 MET 44 HG2 0.00 -0.03 -0.06 -0.04 2.63 2.50 2k7vA12 MET 44 HG3 0.00 0.11 -0.32 -0.04 2.56 2.31 2k7vA12 MET 44 HE3 0.00 0.06 0.02 -0.04 2.10 2.14 2k7vA12 GLU 45 H 0.00 0.14 0.10 -0.55 8.60 8.30 2k7vA12 GLU 45 HA 0.00 0.07 0.58 -0.75 4.29 4.19 2k7vA12 GLU 45 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 2k7vA12 GLU 45 HB3 0.00 0.05 -0.00 -0.04 1.99 2.00 2k7vA12 GLU 45 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2k7vA12 GLU 45 HG3 0.00 0.00 -0.06 -0.04 2.34 2.24 2k7vA12 VAL 46 H 0.00 0.14 0.19 -0.55 8.24 8.02 2k7vA12 VAL 46 HA 0.00 0.23 0.92 -0.75 4.13 4.53 2k7vA12 VAL 46 HB 0.01 0.10 0.02 -0.04 2.12 2.21 2k7vA12 VAL 46 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 2k7vA12 VAL 46 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.88 2k7vA12 PRO 47 HA -0.01 0.09 0.67 -0.51 4.44 4.68 2k7vA12 PRO 47 HB2 -0.01 0.12 -0.02 -0.04 2.28 2.32 2k7vA12 PRO 47 HB3 -0.01 0.00 -0.01 -0.04 2.02 1.96 2k7vA12 PRO 47 HG2 0.00 0.07 -0.06 -0.04 2.03 2.00 2k7vA12 PRO 47 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 2k7vA12 PRO 47 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 2k7vA12 PRO 47 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 2k7vA12 ALA 48 H -0.04 0.07 0.09 -0.55 8.40 7.98 2k7vA12 ALA 48 HA -0.05 0.13 0.50 -0.75 4.34 4.16 2k7vA12 ALA 48 HB3 -0.19 0.01 -0.00 -0.04 1.41 1.18 2k7vA12 PRO 49 HA 0.04 0.10 0.43 -0.51 4.44 4.50 2k7vA12 PRO 49 HB2 0.32 0.03 -0.02 -0.04 2.28 2.56 2k7vA12 PRO 49 HB3 0.10 0.03 0.09 -0.04 2.02 2.21 2k7vA12 PRO 49 HG2 -0.24 0.00 0.11 -0.04 2.03 1.87 2k7vA12 PRO 49 HG3 0.09 0.04 0.08 -0.04 2.03 2.20 2k7vA12 PRO 49 HD2 -0.18 0.08 0.20 -0.04 3.68 3.73 2k7vA12 PRO 49 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 2k7vA12 PHE 50 H -0.46 0.19 -0.02 -0.55 8.34 7.50 2k7vA12 PHE 50 HA -0.08 0.13 0.64 -0.75 4.62 4.56 2k7vA12 PHE 50 HB2 -0.06 0.02 0.04 -0.04 3.15 3.11 2k7vA12 PHE 50 HB3 -0.04 0.06 -0.17 -0.04 3.06 2.88 2k7vA12 PHE 50 HD2 -0.04 0.15 -0.18 -0.04 7.28 7.16 2k7vA12 PHE 50 HE2 0.09 -0.03 -0.08 -0.04 7.38 7.32 2k7vA12 PHE 50 HZ 0.17 -0.03 -0.01 -0.04 7.32 7.41 2k7vA12 ALA 51 H 0.02 0.11 0.09 -0.55 8.40 8.07 2k7vA12 ALA 51 HA -0.27 0.06 0.40 -0.75 4.34 3.77 2k7vA12 ALA 51 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 2k7vA12 GLY 52 H -0.24 0.20 0.18 -0.55 8.43 8.03 2k7vA12 GLY 52 HA2 0.03 0.09 0.32 -0.51 4.01 3.94 2k7vA12 GLY 52 HA3 -0.08 0.07 0.27 -0.51 4.01 3.76 2k7vA12 VAL 53 H 0.15 0.22 0.19 -0.55 8.24 8.25 2k7vA12 VAL 53 HA 0.12 0.15 0.86 -0.75 4.13 4.51 2k7vA12 VAL 53 HB 0.08 -0.02 0.14 -0.04 2.12 2.28 2k7vA12 VAL 53 HG13 0.05 0.05 -0.05 -0.04 0.97 0.98 2k7vA12 VAL 53 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 2k7vA12 VAL 54 H 0.12 0.16 0.18 -0.55 8.24 8.14 2k7vA12 VAL 54 HA -0.06 0.14 0.57 -0.75 4.13 4.03 2k7vA12 VAL 54 HB 0.03 0.01 0.14 -0.04 2.12 2.25 2k7vA12 VAL 54 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.66 2k7vA12 VAL 54 HG23 0.06 0.01 -0.00 -0.04 0.95 0.98 2k7vA12 LYS 55 H -0.06 0.25 0.26 -0.55 8.42 8.31 2k7vA12 LYS 55 HA -0.00 0.21 0.95 -0.75 4.32 4.72 2k7vA12 LYS 55 HB2 0.02 0.01 -0.07 -0.04 1.87 1.79 2k7vA12 LYS 55 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 2k7vA12 LYS 55 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.36 2k7vA12 LYS 55 HG3 -0.01 0.02 -0.24 -0.04 1.46 1.18 2k7vA12 LYS 55 HD2 0.00 0.02 0.12 -0.04 1.69 1.79 2k7vA12 LYS 55 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2k7vA12 LYS 55 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2k7vA12 LYS 55 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2k7vA12 GLU 56 H -0.06 0.16 0.18 -0.55 8.60 8.33 2k7vA12 GLU 56 HA -0.04 0.15 0.89 -0.75 4.29 4.55 2k7vA12 GLU 56 HB2 -0.02 0.02 -0.11 -0.04 2.09 1.94 2k7vA12 GLU 56 HB3 -0.04 -0.05 0.11 -0.04 1.99 1.97 2k7vA12 GLU 56 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.21 2k7vA12 GLU 56 HG3 -0.03 0.27 -0.18 -0.04 2.34 2.35 2k7vA12 LEU 57 H -0.05 0.14 0.08 -0.55 8.37 8.00 2k7vA12 LEU 57 HA -0.10 0.01 0.57 -0.75 4.35 4.07 2k7vA12 LEU 57 HB2 -0.05 0.06 0.16 -0.04 1.64 1.77 2k7vA12 LEU 57 HB3 -0.05 -0.02 0.09 -0.04 1.64 1.62 2k7vA12 LEU 57 HG -0.03 0.04 -0.53 -0.04 1.64 1.07 2k7vA12 LEU 57 HD13 -0.02 0.06 -0.07 -0.04 0.93 0.86 2k7vA12 LEU 57 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2k7vA12 LYS 58 H -0.06 0.20 0.16 -0.55 8.42 8.16 2k7vA12 LYS 58 HA -0.03 0.21 0.82 -0.75 4.32 4.56 2k7vA12 LYS 58 HB2 -0.05 -0.06 -0.29 -0.04 1.87 1.43 2k7vA12 LYS 58 HB3 -0.04 0.05 -0.29 -0.04 1.79 1.47 2k7vA12 LYS 58 HG2 -0.02 -0.11 -0.37 -0.04 1.46 0.91 2k7vA12 LYS 58 HG3 -0.02 0.07 -0.34 -0.04 1.46 1.13 2k7vA12 LYS 58 HD2 -0.02 0.05 0.05 -0.04 1.69 1.73 2k7vA12 LYS 58 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.51 2k7vA12 LYS 58 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2k7vA12 LYS 58 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.85 2k7vA12 VAL 59 H -0.03 0.13 0.19 -0.55 8.24 7.97 2k7vA12 VAL 59 HA -0.02 0.19 0.92 -0.75 4.13 4.48 2k7vA12 VAL 59 HB -0.01 0.07 0.10 -0.04 2.12 2.23 2k7vA12 VAL 59 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 2k7vA12 VAL 59 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 2k7vA12 ASN 60 H -0.01 0.16 0.13 -0.55 8.53 8.26 2k7vA12 ASN 60 HA -0.01 0.12 0.75 -0.75 4.76 4.87 2k7vA12 ASN 60 HB2 -0.01 0.00 0.04 -0.04 2.88 2.88 2k7vA12 ASN 60 HB3 -0.01 0.07 0.01 -0.04 2.79 2.81 2k7vA12 ASN 60 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2k7vA12 ASN 60 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2k7vA12 VAL 61 H -0.01 0.12 0.15 -0.55 8.24 7.95 2k7vA12 VAL 61 HA -0.01 0.02 0.43 -0.75 4.13 3.82 2k7vA12 VAL 61 HB -0.01 0.00 0.16 -0.04 2.12 2.23 2k7vA12 VAL 61 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 2k7vA12 VAL 61 HG23 -0.01 0.01 0.09 -0.04 0.95 1.00 2k7vA12 GLY 62 H -0.01 0.15 0.22 -0.55 8.43 8.25 2k7vA12 GLY 62 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 2k7vA12 GLY 62 HA3 -0.00 0.20 0.84 -0.51 4.01 4.53 2k7vA12 ASP 63 H -0.01 0.29 0.11 -0.55 8.40 8.25 2k7vA12 ASP 63 HA -0.00 0.09 0.92 -0.75 4.63 4.88 2k7vA12 ASP 63 HB2 -0.01 -0.05 0.01 -0.04 2.71 2.62 2k7vA12 ASP 63 HB3 -0.01 0.04 0.19 -0.04 2.70 2.89 2k7vA12 LYS 64 H -0.00 0.10 0.15 -0.55 8.42 8.11 2k7vA12 LYS 64 HA -0.00 0.03 0.34 -0.75 4.32 3.94 2k7vA12 LYS 64 HB2 -0.00 0.01 0.16 -0.04 1.87 2.00 2k7vA12 LYS 64 HB3 -0.00 0.01 0.14 -0.04 1.79 1.90 2k7vA12 LYS 64 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 2k7vA12 LYS 64 HG3 -0.00 0.03 -0.26 -0.04 1.46 1.18 2k7vA12 LYS 64 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 2k7vA12 LYS 64 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 2k7vA12 LYS 64 HE2 -0.00 0.00 0.04 -0.04 2.99 3.00 2k7vA12 LYS 64 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.99 2k7vA12 VAL 65 H -0.00 0.15 0.21 -0.55 8.24 8.06 2k7vA12 VAL 65 HA -0.00 0.21 0.83 -0.75 4.13 4.41 2k7vA12 VAL 65 HB -0.00 0.06 -0.12 -0.04 2.12 2.02 2k7vA12 VAL 65 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 2k7vA12 VAL 65 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 2k7vA12 LYS 66 H 0.00 0.29 0.17 -0.55 8.42 8.32 2k7vA12 LYS 66 HA 0.00 0.13 0.77 -0.75 4.32 4.47 2k7vA12 LYS 66 HB2 0.00 0.00 -0.06 -0.04 1.87 1.77 2k7vA12 LYS 66 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 2k7vA12 LYS 66 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 2k7vA12 LYS 66 HG3 -0.00 -0.08 -0.61 -0.04 1.46 0.73 2k7vA12 LYS 66 HD2 -0.00 -0.00 -0.10 -0.04 1.69 1.55 2k7vA12 LYS 66 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2k7vA12 LYS 66 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.83 2k7vA12 LYS 66 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 2k7vA12 THR 67 H 0.00 0.14 0.14 -0.55 8.28 8.01 2k7vA12 THR 67 HA 0.01 0.04 0.48 -0.75 4.39 4.15 2k7vA12 THR 67 HB 0.01 0.04 0.03 -0.04 4.32 4.36 2k7vA12 THR 67 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 2k7vA12 GLY 68 H 0.01 0.17 0.22 -0.55 8.43 8.28 2k7vA12 GLY 68 HA2 0.01 -0.01 0.33 -0.51 4.01 3.84 2k7vA12 GLY 68 HA3 0.01 0.19 0.79 -0.51 4.01 4.48 2k7vA12 SER 69 H 0.01 0.36 -0.03 -0.55 8.46 8.25 2k7vA12 SER 69 HA 0.00 0.11 0.89 -0.75 4.49 4.73 2k7vA12 SER 69 HB2 0.00 0.01 0.17 -0.04 3.95 4.08 2k7vA12 SER 69 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 2k7vA12 LEU 70 H -0.00 0.11 0.15 -0.55 8.37 8.08 2k7vA12 LEU 70 HA 0.00 0.07 0.41 -0.75 4.35 4.08 2k7vA12 LEU 70 HB2 -0.01 0.03 0.02 -0.04 1.64 1.63 2k7vA12 LEU 70 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.60 2k7vA12 LEU 70 HG 0.00 0.02 0.09 -0.04 1.64 1.71 2k7vA12 LEU 70 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2k7vA12 LEU 70 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 2k7vA12 ILE 71 H -0.02 0.00 0.23 -0.55 8.25 7.91 2k7vA12 ILE 71 HA -0.03 0.20 0.87 -0.75 4.18 4.46 2k7vA12 ILE 71 HB -0.02 -0.01 0.04 -0.04 1.89 1.85 2k7vA12 ILE 71 HG12 0.00 -0.02 0.09 -0.04 1.49 1.51 2k7vA12 ILE 71 HG13 -0.03 0.01 0.00 -0.04 1.21 1.16 2k7vA12 ILE 71 HG23 -0.00 0.04 -0.16 -0.04 0.93 0.77 2k7vA12 ILE 71 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 2k7vA12 MET 72 H -0.07 0.09 0.27 -0.55 8.47 8.21 2k7vA12 MET 72 HA -0.17 0.05 0.56 -0.75 4.52 4.21 2k7vA12 MET 72 HB2 -0.16 0.16 -0.13 -0.04 2.15 1.98 2k7vA12 MET 72 HB3 -0.28 -0.01 -0.11 -0.04 2.03 1.59 2k7vA12 MET 72 HG2 -0.49 0.02 -0.09 -0.04 2.63 2.03 2k7vA12 MET 72 HG3 -0.96 0.04 -0.20 -0.04 2.56 1.40 2k7vA12 MET 72 HE3 -0.09 0.04 0.08 -0.04 2.10 2.09 2k7vA12 ILE 73 H -0.32 0.26 0.16 -0.55 8.25 7.80 2k7vA12 ILE 73 HA -0.14 0.16 0.97 -0.75 4.18 4.41 2k7vA12 ILE 73 HB -0.09 -0.01 0.15 -0.04 1.89 1.90 2k7vA12 ILE 73 HG12 -0.04 0.04 -0.14 -0.04 1.49 1.31 2k7vA12 ILE 73 HG13 -0.09 -0.11 -0.32 -0.04 1.21 0.65 2k7vA12 ILE 73 HG23 0.01 0.03 -0.03 -0.04 0.93 0.91 2k7vA12 ILE 73 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 2k7vA12 PHE 74 H 0.10 0.18 0.13 -0.55 8.34 8.20 2k7vA12 PHE 74 HA 0.01 0.32 0.83 -0.75 4.62 5.02 2k7vA12 PHE 74 HB2 0.09 0.04 -0.07 -0.04 3.15 3.17 2k7vA12 PHE 74 HB3 0.03 -0.12 -0.13 -0.04 3.06 2.80 2k7vA12 PHE 74 HD2 -0.24 -0.02 -0.42 -0.04 7.28 6.57 2k7vA12 PHE 74 HE2 -0.17 -0.00 -0.13 -0.04 7.38 7.04 2k7vA12 PHE 74 HZ -0.12 -0.00 -0.11 -0.04 7.32 7.04 2k7vA12 GLU 75 H 0.21 0.36 0.22 -0.55 8.60 8.84 2k7vA12 GLU 75 HA 0.11 0.16 0.78 -0.75 4.29 4.59 2k7vA12 GLU 75 HB2 0.09 -0.07 0.26 -0.04 2.09 2.32 2k7vA12 GLU 75 HB3 0.06 0.02 0.04 -0.04 1.99 2.08 2k7vA12 GLU 75 HG2 0.05 0.02 -0.07 -0.04 2.34 2.30 2k7vA12 GLU 75 HG3 0.07 0.12 -0.00 -0.04 2.34 2.49 2k7vA12 VAL 76 H 0.14 0.31 0.07 -0.55 8.24 8.20 2k7vA12 VAL 76 HA 0.09 0.13 0.95 -0.75 4.13 4.55 2k7vA12 VAL 76 HB 0.26 0.06 -0.09 -0.04 2.12 2.30 2k7vA12 VAL 76 HG13 0.01 0.01 0.00 -0.04 0.97 0.96 2k7vA12 VAL 76 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 2k7vA12 GLU 77 H 0.04 0.14 0.10 -0.55 8.60 8.33 2k7vA12 GLU 77 HA 0.01 0.04 0.45 -0.75 4.29 4.04 2k7vA12 GLU 77 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 2k7vA12 GLU 77 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 2k7vA12 GLU 77 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 2k7vA12 GLU 77 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 2k7vA12 GLY 78 H -0.00 0.23 0.25 -0.55 8.43 8.37 2k7vA12 GLY 78 HA2 -0.02 0.04 0.32 -0.51 4.01 3.85 2k7vA12 GLY 78 HA3 -0.03 0.09 0.35 -0.51 4.01 3.91 2k7vA12 ALA 79 H -0.03 0.17 0.10 -0.55 8.40 8.11 2k7vA12 ALA 79 HA -0.01 0.13 0.89 -0.75 4.34 4.60 2k7vA12 ALA 79 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2k7vA12 ALA 80 H -0.01 0.14 0.11 -0.55 8.40 8.10 2k7vA12 ALA 80 HA -0.01 0.17 0.59 -0.75 4.34 4.33 2k7vA12 ALA 80 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 2k7vA12 PRO 81 HA -0.01 0.07 0.35 -0.51 4.44 4.34 2k7vA12 PRO 81 HB2 -0.00 0.02 0.01 -0.04 2.28 2.26 2k7vA12 PRO 81 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2k7vA12 PRO 81 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2k7vA12 PRO 81 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 2k7vA12 PRO 81 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2k7vA12 PRO 81 HD3 -0.01 0.19 0.25 -0.04 3.65 4.03 2k7vA12 ALA 82 H -0.00 0.09 -0.43 -0.55 8.40 7.51 2k7vA12 ALA 82 HA -0.00 0.16 0.75 -0.75 4.34 4.50 2k7vA12 ALA 82 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 2k7vA12 ALA 83 H -0.00 0.29 0.05 -0.55 8.40 8.19 2k7vA12 ALA 83 HA 0.00 0.09 0.73 -0.75 4.34 4.41 2k7vA12 ALA 83 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2k7vA12 ALA 84 H 0.00 0.16 0.01 -0.55 8.40 8.02 2k7vA12 ALA 84 HA 0.00 0.26 0.91 -0.75 4.34 4.75 2k7vA12 ALA 84 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 2k7vA12 PRO 85 HA 0.00 -0.03 0.48 -0.51 4.44 4.38 2k7vA12 PRO 85 HB2 0.00 0.09 0.12 -0.04 2.28 2.45 2k7vA12 PRO 85 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2k7vA12 PRO 85 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 2k7vA12 PRO 85 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 2k7vA12 PRO 85 HD2 0.00 0.14 0.15 -0.04 3.68 3.93 2k7vA12 PRO 85 HD3 0.00 0.18 -0.19 -0.04 3.65 3.60 2k7vA12 ALA 86 H 0.00 0.13 0.25 -0.55 8.40 8.23 2k7vA12 ALA 86 HA 0.00 0.22 0.75 -0.75 4.34 4.56 2k7vA12 ALA 86 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 2k7vA12 LYS 87 H 0.00 -0.03 -0.16 -0.55 8.42 7.67 2k7vA12 LYS 87 HA 0.00 0.04 0.45 -0.75 4.32 4.06 2k7vA12 LYS 87 HB2 0.00 -0.04 0.06 -0.04 1.87 1.86 2k7vA12 LYS 87 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 2k7vA12 LYS 87 HG2 0.00 0.12 -0.28 -0.04 1.46 1.26 2k7vA12 LYS 87 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 2k7vA12 LYS 87 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2k7vA12 LYS 87 HD3 0.00 0.03 -0.08 -0.04 1.68 1.59 2k7vA12 LYS 87 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 2k7vA12 LYS 87 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2k7vA12 GLN 88 H 0.00 0.09 0.14 -0.55 8.47 8.16 2k7vA12 GLN 88 HA 0.00 0.09 0.49 -0.75 4.36 4.19 2k7vA12 GLN 88 HB2 0.00 -0.03 0.19 -0.04 2.15 2.27 2k7vA12 GLN 88 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 2k7vA12 GLN 88 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 2k7vA12 GLN 88 HG3 0.00 -0.01 0.11 -0.04 2.39 2.46 2k7vA12 GLN 88 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2k7vA12 GLN 88 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2k7vA12 GLU 89 H 0.00 0.21 0.11 -0.55 8.60 8.38 2k7vA12 GLU 89 HA 0.00 0.05 0.18 -0.75 4.29 3.76 2k7vA12 GLU 89 HB2 0.00 0.20 -0.07 -0.04 2.09 2.18 2k7vA12 GLU 89 HB3 0.00 -0.01 0.05 -0.04 1.99 2.00 2k7vA12 GLU 89 HG2 0.00 -0.07 -0.22 -0.04 2.34 2.00 2k7vA12 GLU 89 HG3 0.00 0.01 -0.08 -0.04 2.34 2.23