============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 11 1.040 4.009 -9.007 -21.855 -99.200 -91.000 TRP6 11 1.020 1.689 -9.261 -22.411 -99.200 -91.000 HIS 14 0.900 -2.558 -5.155 -15.927 -99.200 -91.000 PHE 57 1.000 16.485 -6.804 -13.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z7tA11 THR 2 HA 0.00 -0.06 0.35 -0.75 4.39 3.93 1z7tA11 THR 2 HB 0.00 -0.01 -0.04 -0.04 4.32 4.23 1z7tA11 THR 2 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.13 1z7tA11 VAL 3 H -0.00 0.64 0.30 -0.55 8.24 8.64 1z7tA11 VAL 3 HA -0.00 0.17 0.68 -0.75 4.13 4.22 1z7tA11 VAL 3 HB -0.00 -0.09 0.01 -0.04 2.12 1.99 1z7tA11 VAL 3 HG13 -0.00 0.01 0.04 -0.04 0.97 0.98 1z7tA11 VAL 3 HG23 0.00 0.02 -0.19 -0.04 0.95 0.73 1z7tA11 SER 4 H -0.00 0.26 0.13 -0.55 8.46 8.30 1z7tA11 SER 4 HA -0.01 0.02 0.80 -0.75 4.49 4.55 1z7tA11 SER 4 HB2 -0.01 0.01 -0.16 -0.04 3.95 3.75 1z7tA11 SER 4 HB3 -0.01 0.13 -0.42 -0.04 3.93 3.59 1z7tA11 ILE 5 H -0.02 0.76 0.20 -0.55 8.25 8.65 1z7tA11 ILE 5 HA -0.02 0.09 0.68 -0.75 4.18 4.17 1z7tA11 ILE 5 HB -0.05 0.13 0.11 -0.04 1.89 2.04 1z7tA11 ILE 5 HG12 -0.03 0.14 -0.09 -0.04 1.49 1.47 1z7tA11 ILE 5 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.02 1z7tA11 ILE 5 HG23 -0.06 -0.05 -0.10 -0.04 0.93 0.69 1z7tA11 ILE 5 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 1z7tA11 GLN 6 H -0.03 0.17 0.05 -0.55 8.47 8.12 1z7tA11 GLN 6 HA -0.02 0.03 0.79 -0.75 4.36 4.41 1z7tA11 GLN 6 HB2 -0.01 0.02 0.15 -0.04 2.15 2.27 1z7tA11 GLN 6 HB3 -0.01 0.07 -0.12 -0.04 2.02 1.91 1z7tA11 GLN 6 HG2 -0.02 0.01 -0.05 -0.04 2.40 2.30 1z7tA11 GLN 6 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 1z7tA11 GLN 6 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.93 1z7tA11 GLN 6 HE22 -0.01 0.10 0.08 -0.04 7.69 7.82 1z7tA11 MET 7 H -0.05 0.29 -0.16 -0.55 8.47 8.00 1z7tA11 MET 7 HA -0.03 0.10 0.43 -0.75 4.52 4.27 1z7tA11 MET 7 HB2 -0.04 0.07 0.02 -0.04 2.15 2.15 1z7tA11 MET 7 HB3 -0.03 0.13 -0.08 -0.04 2.03 2.02 1z7tA11 MET 7 HG2 -0.05 -0.01 -0.37 -0.04 2.63 2.16 1z7tA11 MET 7 HG3 -0.04 0.07 -0.21 -0.04 2.56 2.34 1z7tA11 MET 7 HE3 -0.03 0.05 -0.13 -0.04 2.10 1.94 1z7tA11 ALA 8 H -0.05 0.17 0.12 -0.55 8.40 8.09 1z7tA11 ALA 8 HA -0.19 0.19 0.85 -0.75 4.34 4.44 1z7tA11 ALA 8 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1z7tA11 GLY 9 H -0.37 0.68 0.31 -0.55 8.43 8.50 1z7tA11 GLY 9 HA2 -0.08 -0.01 0.37 -0.51 4.01 3.78 1z7tA11 GLY 9 HA3 -0.09 0.08 0.48 -0.51 4.01 3.98 1z7tA11 ASN 10 H -0.02 0.64 0.35 -0.55 8.53 8.96 1z7tA11 ASN 10 HA -0.03 0.20 0.83 -0.75 4.76 5.00 1z7tA11 ASN 10 HB2 0.07 -0.03 0.09 -0.04 2.88 2.97 1z7tA11 ASN 10 HB3 0.08 0.03 -0.09 -0.04 2.79 2.77 1z7tA11 ASN 10 HD21 0.03 0.26 -0.32 -0.04 7.03 6.96 1z7tA11 ASN 10 HD22 0.30 -0.04 -0.00 -0.04 7.74 7.96 1z7tA11 LEU 11 H 0.02 0.77 0.17 -0.55 8.37 8.79 1z7tA11 LEU 11 HA 0.05 -0.00 0.58 -0.75 4.35 4.23 1z7tA11 LEU 11 HB2 -0.00 0.05 0.06 -0.04 1.64 1.71 1z7tA11 LEU 11 HB3 0.01 0.07 0.18 -0.04 1.64 1.87 1z7tA11 LEU 11 HG 0.01 0.05 -0.09 -0.04 1.64 1.57 1z7tA11 LEU 11 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1z7tA11 LEU 11 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 1z7tA11 TRP 12 H 0.24 0.49 0.42 -0.55 7.97 8.56 1z7tA11 TRP 12 HA -0.00 0.05 0.37 -0.75 4.62 4.29 1z7tA11 TRP 12 HB2 -0.00 -0.03 -0.16 -0.04 3.23 2.99 1z7tA11 TRP 12 HB3 0.01 -0.05 -0.06 -0.04 3.23 3.08 1z7tA11 TRP 12 HD1 0.00 0.00 -0.03 -0.04 7.22 7.15 1z7tA11 TRP 12 HE1 0.01 0.00 -0.04 -0.04 10.20 10.13 1z7tA11 TRP 12 HE3 0.06 -0.03 -0.15 -0.04 7.59 7.42 1z7tA11 TRP 12 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.37 1z7tA11 TRP 12 HZ3 0.03 0.00 -0.09 -0.04 7.13 7.03 1z7tA11 TRP 12 HH2 0.01 0.01 -0.05 -0.04 7.19 7.12 1z7tA11 LYS 13 H 0.20 0.34 0.24 -0.55 8.42 8.64 1z7tA11 LYS 13 HA -0.07 0.13 0.66 -0.75 4.32 4.29 1z7tA11 LYS 13 HB2 0.38 -0.08 -0.10 -0.04 1.87 2.02 1z7tA11 LYS 13 HB3 0.19 0.08 -0.04 -0.04 1.79 1.97 1z7tA11 LYS 13 HG2 -0.61 -0.01 -0.53 -0.04 1.46 0.27 1z7tA11 LYS 13 HG3 -0.14 -0.01 -0.13 -0.04 1.46 1.15 1z7tA11 LYS 13 HD2 -0.17 -0.00 0.01 -0.04 1.69 1.48 1z7tA11 LYS 13 HD3 -0.20 0.00 0.15 -0.04 1.68 1.59 1z7tA11 LYS 13 HE2 -1.02 -0.05 -0.04 -0.04 2.99 1.84 1z7tA11 LYS 13 HE3 -0.38 -0.02 0.02 -0.04 2.99 2.57 1z7tA11 VAL 14 H -0.06 0.33 0.19 -0.55 8.24 8.16 1z7tA11 VAL 14 HA -0.41 0.15 0.88 -0.75 4.13 3.99 1z7tA11 VAL 14 HB -0.06 0.00 0.03 -0.04 2.12 2.05 1z7tA11 VAL 14 HG13 -0.07 0.00 0.03 -0.04 0.97 0.89 1z7tA11 VAL 14 HG23 -0.07 0.00 -0.35 -0.04 0.95 0.49 1z7tA11 HIS 15 H -0.26 0.72 0.23 -0.55 8.41 8.55 1z7tA11 HIS 15 HA 0.01 0.16 0.78 -0.75 4.63 4.82 1z7tA11 HIS 15 HB2 0.02 0.07 0.01 -0.04 3.26 3.32 1z7tA11 HIS 15 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 1z7tA11 HIS 15 HD2 0.04 -0.00 -0.66 -0.04 6.97 6.30 1z7tA11 HIS 15 HE1 0.12 -0.03 -0.33 -0.04 7.75 7.46 1z7tA11 VAL 16 H 0.00 0.15 0.04 -0.55 8.24 7.88 1z7tA11 VAL 16 HA 0.03 0.18 0.82 -0.75 4.13 4.41 1z7tA11 VAL 16 HB 0.01 -0.01 0.00 -0.04 2.12 2.08 1z7tA11 VAL 16 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 1z7tA11 VAL 16 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.81 1z7tA11 LYS 17 H 0.01 0.31 0.19 -0.55 8.42 8.37 1z7tA11 LYS 17 HA 0.00 0.10 0.46 -0.75 4.32 4.12 1z7tA11 LYS 17 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1z7tA11 LYS 17 HB3 0.01 0.08 -0.03 -0.04 1.79 1.80 1z7tA11 LYS 17 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.27 1z7tA11 LYS 17 HG3 0.01 0.07 -0.24 -0.04 1.46 1.25 1z7tA11 LYS 17 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1z7tA11 LYS 17 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1z7tA11 LYS 17 HE2 0.00 0.15 -0.04 -0.04 2.99 3.06 1z7tA11 LYS 17 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1z7tA11 ALA 18 H 0.00 0.13 0.09 -0.55 8.40 8.08 1z7tA11 ALA 18 HA 0.00 0.13 0.39 -0.75 4.34 4.10 1z7tA11 ALA 18 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1z7tA11 GLY 19 H 0.00 0.74 0.32 -0.55 8.43 8.95 1z7tA11 GLY 19 HA2 0.00 -0.02 0.36 -0.51 4.01 3.85 1z7tA11 GLY 19 HA3 0.00 0.09 0.60 -0.51 4.01 4.19 1z7tA11 ASP 20 H 0.01 0.37 -0.16 -0.55 8.40 8.07 1z7tA11 ASP 20 HA 0.01 0.11 0.60 -0.75 4.63 4.59 1z7tA11 ASP 20 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1z7tA11 ASP 20 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 1z7tA11 GLN 21 H 0.01 0.21 0.24 -0.55 8.47 8.39 1z7tA11 GLN 21 HA 0.01 0.17 0.97 -0.75 4.36 4.76 1z7tA11 GLN 21 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 1z7tA11 GLN 21 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 1z7tA11 GLN 21 HG2 0.01 -0.03 -0.06 -0.04 2.40 2.28 1z7tA11 GLN 21 HG3 0.01 0.01 -0.27 -0.04 2.39 2.09 1z7tA11 GLN 21 HE21 0.01 0.44 0.15 -0.04 6.97 7.52 1z7tA11 GLN 21 HE22 0.01 -0.14 -0.05 -0.04 7.69 7.46 1z7tA11 ILE 22 H 0.01 0.69 0.38 -0.55 8.25 8.78 1z7tA11 ILE 22 HA 0.02 0.18 0.74 -0.75 4.18 4.36 1z7tA11 ILE 22 HB 0.02 -0.01 0.07 -0.04 1.89 1.92 1z7tA11 ILE 22 HG12 0.01 0.08 -0.09 -0.04 1.49 1.45 1z7tA11 ILE 22 HG13 0.01 0.03 -0.24 -0.04 1.21 0.97 1z7tA11 ILE 22 HG23 0.02 0.03 -0.25 -0.04 0.93 0.68 1z7tA11 ILE 22 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.67 1z7tA11 GLU 23 H 0.01 0.29 0.17 -0.55 8.60 8.53 1z7tA11 GLU 23 HA 0.01 0.04 0.81 -0.75 4.29 4.39 1z7tA11 GLU 23 HB2 0.01 0.04 -0.15 -0.04 2.09 1.95 1z7tA11 GLU 23 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 1z7tA11 GLU 23 HG2 0.01 0.17 -0.11 -0.04 2.34 2.37 1z7tA11 GLU 23 HG3 0.01 -0.05 0.08 -0.04 2.34 2.33 1z7tA11 LYS 24 H 0.01 0.07 -0.00 -0.55 8.42 7.94 1z7tA11 LYS 24 HA 0.01 0.15 0.05 -0.75 4.32 3.77 1z7tA11 LYS 24 HB2 0.00 -0.15 0.04 -0.04 1.87 1.72 1z7tA11 LYS 24 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 1z7tA11 LYS 24 HG2 0.00 -0.01 -0.22 -0.04 1.46 1.19 1z7tA11 LYS 24 HG3 0.00 0.15 -0.23 -0.04 1.46 1.35 1z7tA11 LYS 24 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1z7tA11 LYS 24 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1z7tA11 LYS 24 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 1z7tA11 LYS 24 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 1z7tA11 GLY 25 H 0.01 0.60 0.22 -0.55 8.43 8.71 1z7tA11 GLY 25 HA2 0.01 -0.01 0.28 -0.51 4.01 3.77 1z7tA11 GLY 25 HA3 0.01 0.11 0.56 -0.51 4.01 4.18 1z7tA11 GLN 26 H 0.02 0.56 -0.12 -0.55 8.47 8.38 1z7tA11 GLN 26 HA 0.02 0.05 0.57 -0.75 4.36 4.25 1z7tA11 GLN 26 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 1z7tA11 GLN 26 HB3 0.03 -0.11 0.14 -0.04 2.02 2.03 1z7tA11 GLN 26 HG2 0.04 0.25 -0.06 -0.04 2.40 2.59 1z7tA11 GLN 26 HG3 0.02 -0.01 0.09 -0.04 2.39 2.45 1z7tA11 GLN 26 HE21 0.04 0.09 0.05 -0.04 6.97 7.11 1z7tA11 GLN 26 HE22 0.02 0.28 0.24 -0.04 7.69 8.20 1z7tA11 GLU 27 H 0.04 0.13 0.20 -0.55 8.60 8.42 1z7tA11 GLU 27 HA 0.07 0.08 0.61 -0.75 4.29 4.29 1z7tA11 GLU 27 HB2 0.05 0.03 0.12 -0.04 2.09 2.25 1z7tA11 GLU 27 HB3 0.06 -0.00 0.12 -0.04 1.99 2.13 1z7tA11 GLU 27 HG2 0.29 -0.01 -0.14 -0.04 2.34 2.45 1z7tA11 GLU 27 HG3 0.12 -0.02 0.06 -0.04 2.34 2.46 1z7tA11 VAL 28 H 0.09 0.62 0.47 -0.55 8.24 8.87 1z7tA11 VAL 28 HA 0.13 0.17 0.73 -0.75 4.13 4.40 1z7tA11 VAL 28 HB 0.00 -0.07 -0.07 -0.04 2.12 1.94 1z7tA11 VAL 28 HG13 0.04 0.03 -0.28 -0.04 0.97 0.72 1z7tA11 VAL 28 HG23 0.01 -0.02 -0.29 -0.04 0.95 0.61 1z7tA11 ALA 29 H 0.01 0.51 0.36 -0.55 8.40 8.74 1z7tA11 ALA 29 HA -0.67 0.07 0.38 -0.75 4.34 3.37 1z7tA11 ALA 29 HB3 -0.10 0.03 0.05 -0.04 1.41 1.35 1z7tA11 ILE 30 H 0.01 0.66 0.34 -0.55 8.25 8.71 1z7tA11 ILE 30 HA 0.08 0.18 0.80 -0.75 4.18 4.48 1z7tA11 ILE 30 HB 0.48 -0.10 0.04 -0.04 1.89 2.26 1z7tA11 ILE 30 HG12 0.17 0.03 -0.07 -0.04 1.49 1.58 1z7tA11 ILE 30 HG13 0.45 -0.05 -0.56 -0.04 1.21 1.02 1z7tA11 ILE 30 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 1z7tA11 ILE 30 HD13 0.39 0.01 -0.14 -0.04 0.88 1.10 1z7tA11 LEU 31 H 0.01 0.83 0.33 -0.55 8.37 9.00 1z7tA11 LEU 31 HA 0.05 0.05 0.88 -0.75 4.35 4.59 1z7tA11 LEU 31 HB2 -0.01 -0.04 -0.15 -0.04 1.64 1.41 1z7tA11 LEU 31 HB3 -0.02 0.10 0.01 -0.04 1.64 1.69 1z7tA11 LEU 31 HG -0.04 -0.04 -0.27 -0.04 1.64 1.25 1z7tA11 LEU 31 HD13 -0.05 0.01 -0.47 -0.04 0.93 0.39 1z7tA11 LEU 31 HD23 -0.05 0.02 -0.28 -0.04 0.89 0.54 1z7tA11 GLU 32 H 0.05 0.73 0.37 -0.55 8.60 9.20 1z7tA11 GLU 32 HA -0.12 0.31 1.12 -0.75 4.29 4.84 1z7tA11 GLU 32 HB2 -0.00 -0.07 0.02 -0.04 2.09 2.00 1z7tA11 GLU 32 HB3 0.16 0.05 0.17 -0.04 1.99 2.33 1z7tA11 GLU 32 HG2 -0.10 0.14 0.01 -0.04 2.34 2.36 1z7tA11 GLU 32 HG3 0.11 -0.02 -0.03 -0.04 2.34 2.36 1z7tA11 SER 33 H -0.06 0.79 0.34 -0.55 8.46 8.98 1z7tA11 SER 33 HA -0.01 0.04 0.46 -0.75 4.49 4.22 1z7tA11 SER 33 HB2 -0.04 0.02 -0.08 -0.04 3.95 3.80 1z7tA11 SER 33 HB3 -0.04 0.01 -0.12 -0.04 3.93 3.74 1z7tA11 MET 34 H -0.01 0.18 0.15 -0.55 8.47 8.24 1z7tA11 MET 34 HA -0.01 0.04 0.34 -0.75 4.52 4.13 1z7tA11 MET 34 HB2 -0.02 0.04 0.16 -0.04 2.15 2.29 1z7tA11 MET 34 HB3 -0.02 -0.00 0.07 -0.04 2.03 2.03 1z7tA11 MET 34 HG2 -0.03 -0.09 -0.63 -0.04 2.63 1.83 1z7tA11 MET 34 HG3 -0.04 0.08 -0.08 -0.04 2.56 2.48 1z7tA11 MET 34 HE3 -0.04 0.00 -0.12 -0.04 2.10 1.91 1z7tA11 LYS 35 H -0.02 -0.00 -0.32 -0.55 8.42 7.53 1z7tA11 LYS 35 HA -0.02 -0.02 0.22 -0.75 4.32 3.75 1z7tA11 LYS 35 HB2 -0.02 0.13 0.01 -0.04 1.87 1.96 1z7tA11 LYS 35 HB3 -0.02 0.00 0.18 -0.04 1.79 1.92 1z7tA11 LYS 35 HG2 -0.00 0.00 0.01 -0.04 1.46 1.44 1z7tA11 LYS 35 HG3 -0.00 -0.09 -0.13 -0.04 1.46 1.19 1z7tA11 LYS 35 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.61 1z7tA11 LYS 35 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1z7tA11 LYS 35 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1z7tA11 LYS 35 HE3 -0.01 0.02 0.03 -0.04 2.99 3.00 1z7tA11 MET 36 H -0.06 0.47 -0.16 -0.55 8.47 8.17 1z7tA11 MET 36 HA -0.11 0.09 0.70 -0.75 4.52 4.45 1z7tA11 MET 36 HB2 -0.07 0.05 -0.09 -0.04 2.15 2.00 1z7tA11 MET 36 HB3 -0.09 0.00 0.03 -0.04 2.03 1.92 1z7tA11 MET 36 HG2 -0.06 -0.02 0.05 -0.04 2.63 2.56 1z7tA11 MET 36 HG3 -0.05 0.16 -0.39 -0.04 2.56 2.24 1z7tA11 MET 36 HE3 -0.05 -0.00 0.01 -0.04 2.10 2.01 1z7tA11 GLU 37 H -0.20 0.27 0.22 -0.55 8.60 8.34 1z7tA11 GLU 37 HA -0.28 0.28 1.05 -0.75 4.29 4.59 1z7tA11 GLU 37 HB2 -0.52 -0.01 0.08 -0.04 2.09 1.60 1z7tA11 GLU 37 HB3 -0.68 -0.01 0.01 -0.04 1.99 1.27 1z7tA11 GLU 37 HG2 -2.00 -0.01 -0.06 -0.04 2.34 0.23 1z7tA11 GLU 37 HG3 -0.85 0.03 -0.06 -0.04 2.34 1.42 1z7tA11 ILE 38 H -0.13 0.71 0.34 -0.55 8.25 8.62 1z7tA11 ILE 38 HA -0.07 0.18 0.87 -0.75 4.18 4.41 1z7tA11 ILE 38 HB -0.05 -0.07 0.00 -0.04 1.89 1.73 1z7tA11 ILE 38 HG12 -0.05 0.00 -0.15 -0.04 1.49 1.25 1z7tA11 ILE 38 HG13 -0.07 0.11 -0.43 -0.04 1.21 0.78 1z7tA11 ILE 38 HG23 -0.03 0.05 -0.04 -0.04 0.93 0.87 1z7tA11 ILE 38 HD13 -0.07 0.01 -0.30 -0.04 0.88 0.48 1z7tA11 PRO 39 HA 0.05 0.09 0.64 -0.51 4.44 4.70 1z7tA11 PRO 39 HB2 0.03 0.02 -0.06 -0.04 2.28 2.23 1z7tA11 PRO 39 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1z7tA11 PRO 39 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 1z7tA11 PRO 39 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1z7tA11 PRO 39 HD2 -0.03 0.10 0.24 -0.04 3.68 3.96 1z7tA11 PRO 39 HD3 -0.04 0.16 0.17 -0.04 3.65 3.90 1z7tA11 ILE 40 H 0.06 0.69 0.34 -0.55 8.25 8.78 1z7tA11 ILE 40 HA 0.01 0.14 0.76 -0.75 4.18 4.33 1z7tA11 ILE 40 HB -0.00 -0.12 -0.10 -0.04 1.89 1.62 1z7tA11 ILE 40 HG12 0.01 -0.01 -0.46 -0.04 1.49 0.98 1z7tA11 ILE 40 HG13 -0.01 -0.02 -0.30 -0.04 1.21 0.83 1z7tA11 ILE 40 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 1z7tA11 ILE 40 HD13 -0.02 0.04 -0.12 -0.04 0.88 0.74 1z7tA11 VAL 41 H 0.01 0.23 0.09 -0.55 8.24 8.01 1z7tA11 VAL 41 HA 0.03 0.19 0.85 -0.75 4.13 4.45 1z7tA11 VAL 41 HB 0.02 -0.01 -0.19 -0.04 2.12 1.89 1z7tA11 VAL 41 HG13 0.02 -0.00 -0.35 -0.04 0.97 0.60 1z7tA11 VAL 41 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1z7tA11 ALA 42 H 0.02 0.70 0.15 -0.55 8.40 8.73 1z7tA11 ALA 42 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1z7tA11 ALA 42 HB3 0.01 0.07 -0.02 -0.04 1.41 1.43 1z7tA11 ASP 43 H 0.00 0.16 0.21 -0.55 8.40 8.23 1z7tA11 ASP 43 HA 0.00 0.07 0.45 -0.75 4.63 4.41 1z7tA11 ASP 43 HB2 0.00 0.00 0.17 -0.04 2.71 2.84 1z7tA11 ASP 43 HB3 0.00 0.06 0.15 -0.04 2.70 2.87 1z7tA11 ARG 44 H 0.00 0.17 -0.22 -0.55 8.46 7.86 1z7tA11 ARG 44 HA 0.00 0.06 0.52 -0.75 4.34 4.17 1z7tA11 ARG 44 HB2 0.00 0.04 0.07 -0.04 1.90 1.98 1z7tA11 ARG 44 HB3 0.00 0.09 -0.05 -0.04 1.80 1.80 1z7tA11 ARG 44 HG2 0.00 -0.01 -0.18 -0.04 1.67 1.44 1z7tA11 ARG 44 HG3 0.00 -0.07 -0.22 -0.04 1.67 1.34 1z7tA11 ARG 44 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1z7tA11 ARG 44 HD3 0.00 0.08 -0.08 -0.04 3.22 3.18 1z7tA11 SER 45 H 0.00 0.13 0.13 -0.55 8.46 8.18 1z7tA11 SER 45 HA 0.01 0.07 0.34 -0.75 4.49 4.15 1z7tA11 SER 45 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1z7tA11 SER 45 HB3 0.01 0.15 0.23 -0.04 3.93 4.28 1z7tA11 GLY 46 H 0.01 0.61 0.28 -0.55 8.43 8.79 1z7tA11 GLY 46 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 1z7tA11 GLY 46 HA3 0.00 0.12 0.55 -0.51 4.01 4.18 1z7tA11 ILE 47 H 0.00 0.09 0.23 -0.55 8.25 8.02 1z7tA11 ILE 47 HA 0.01 0.32 0.96 -0.75 4.18 4.72 1z7tA11 ILE 47 HB 0.00 -0.13 0.13 -0.04 1.89 1.85 1z7tA11 ILE 47 HG12 0.00 -0.10 0.01 -0.04 1.49 1.37 1z7tA11 ILE 47 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 1z7tA11 ILE 47 HG23 0.00 0.06 -0.17 -0.04 0.93 0.78 1z7tA11 ILE 47 HD13 0.00 0.04 -0.05 -0.04 0.88 0.83 1z7tA11 VAL 48 H 0.01 0.78 0.18 -0.55 8.24 8.65 1z7tA11 VAL 48 HA 0.00 0.11 0.57 -0.75 4.13 4.06 1z7tA11 VAL 48 HB 0.01 -0.02 0.25 -0.04 2.12 2.32 1z7tA11 VAL 48 HG13 0.00 -0.04 -0.28 -0.04 0.97 0.61 1z7tA11 VAL 48 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1z7tA11 LYS 49 H 0.00 0.44 0.52 -0.55 8.42 8.83 1z7tA11 LYS 49 HA 0.00 0.04 0.56 -0.75 4.32 4.17 1z7tA11 LYS 49 HB2 0.00 -0.07 -0.28 -0.04 1.87 1.48 1z7tA11 LYS 49 HB3 0.00 -0.00 -0.33 -0.04 1.79 1.41 1z7tA11 LYS 49 HG2 0.00 0.01 -0.20 -0.04 1.46 1.23 1z7tA11 LYS 49 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 1z7tA11 LYS 49 HD2 0.00 -0.07 -0.08 -0.04 1.69 1.50 1z7tA11 LYS 49 HD3 0.00 0.03 -0.11 -0.04 1.68 1.56 1z7tA11 LYS 49 HE2 0.00 0.02 -0.06 -0.04 2.99 2.90 1z7tA11 LYS 49 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1z7tA11 GLU 50 H 0.00 0.53 0.15 -0.55 8.60 8.73 1z7tA11 GLU 50 HA 0.00 0.13 0.55 -0.75 4.29 4.21 1z7tA11 GLU 50 HB2 0.00 0.07 -0.36 -0.04 2.09 1.77 1z7tA11 GLU 50 HB3 0.00 -0.06 -0.14 -0.04 1.99 1.75 1z7tA11 GLU 50 HG2 0.00 0.11 -0.03 -0.04 2.34 2.38 1z7tA11 GLU 50 HG3 0.00 0.02 0.13 -0.04 2.34 2.45 1z7tA11 VAL 51 H -0.00 0.32 0.17 -0.55 8.24 8.18 1z7tA11 VAL 51 HA -0.00 0.09 0.94 -0.75 4.13 4.40 1z7tA11 VAL 51 HB -0.00 0.03 0.08 -0.04 2.12 2.18 1z7tA11 VAL 51 HG13 -0.01 0.03 0.03 -0.04 0.97 0.97 1z7tA11 VAL 51 HG23 -0.00 -0.00 -0.35 -0.04 0.95 0.55 1z7tA11 LYS 52 H -0.00 0.65 0.24 -0.55 8.42 8.76 1z7tA11 LYS 52 HA 0.00 0.15 0.69 -0.75 4.32 4.41 1z7tA11 LYS 52 HB2 0.00 0.05 -0.38 -0.04 1.87 1.50 1z7tA11 LYS 52 HB3 0.01 0.01 -0.02 -0.04 1.79 1.74 1z7tA11 LYS 52 HG2 0.00 -0.12 -0.46 -0.04 1.46 0.84 1z7tA11 LYS 52 HG3 0.00 0.00 -0.27 -0.04 1.46 1.15 1z7tA11 LYS 52 HD2 0.00 0.15 -0.45 -0.04 1.69 1.35 1z7tA11 LYS 52 HD3 0.00 -0.05 -0.27 -0.04 1.68 1.32 1z7tA11 LYS 52 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 1z7tA11 LYS 52 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1z7tA11 LYS 53 H -0.01 0.15 0.10 -0.55 8.42 8.11 1z7tA11 LYS 53 HA 0.01 0.16 0.74 -0.75 4.32 4.48 1z7tA11 LYS 53 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 1z7tA11 LYS 53 HB3 -0.00 -0.03 0.11 -0.04 1.79 1.83 1z7tA11 LYS 53 HG2 0.00 0.01 -0.36 -0.04 1.46 1.06 1z7tA11 LYS 53 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 1z7tA11 LYS 53 HD2 0.02 -0.05 0.01 -0.04 1.69 1.62 1z7tA11 LYS 53 HD3 0.02 0.08 0.16 -0.04 1.68 1.90 1z7tA11 LYS 53 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1z7tA11 LYS 53 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 1z7tA11 LYS 54 H 0.00 0.27 0.19 -0.55 8.42 8.33 1z7tA11 LYS 54 HA -0.02 0.12 0.65 -0.75 4.32 4.31 1z7tA11 LYS 54 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1z7tA11 LYS 54 HB3 -0.01 0.07 -0.18 -0.04 1.79 1.63 1z7tA11 LYS 54 HG2 0.01 -0.07 -0.07 -0.04 1.46 1.28 1z7tA11 LYS 54 HG3 0.00 0.14 -0.23 -0.04 1.46 1.33 1z7tA11 LYS 54 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1z7tA11 LYS 54 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1z7tA11 LYS 54 HE2 0.01 0.05 -0.07 -0.04 2.99 2.95 1z7tA11 LYS 54 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1z7tA11 GLU 55 H -0.03 0.12 0.12 -0.55 8.60 8.27 1z7tA11 GLU 55 HA -0.03 0.13 0.36 -0.75 4.29 4.00 1z7tA11 GLU 55 HB2 -0.05 -0.04 0.14 -0.04 2.09 2.10 1z7tA11 GLU 55 HB3 -0.10 0.11 0.07 -0.04 1.99 2.03 1z7tA11 GLU 55 HG2 -0.10 0.06 0.10 -0.04 2.34 2.36 1z7tA11 GLU 55 HG3 -0.06 -0.08 0.12 -0.04 2.34 2.27 1z7tA11 GLY 56 H 0.00 0.75 0.35 -0.55 8.43 8.98 1z7tA11 GLY 56 HA2 0.04 -0.00 0.32 -0.51 4.01 3.85 1z7tA11 GLY 56 HA3 0.01 0.04 0.42 -0.51 4.01 3.97 1z7tA11 ASP 57 H 0.02 0.34 -0.32 -0.55 8.40 7.89 1z7tA11 ASP 57 HA 0.07 0.06 0.54 -0.75 4.63 4.54 1z7tA11 ASP 57 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 1z7tA11 ASP 57 HB3 0.03 -0.04 0.11 -0.04 2.70 2.75 1z7tA11 PHE 58 H 0.20 0.10 0.24 -0.55 8.34 8.33 1z7tA11 PHE 58 HA 0.02 0.13 0.77 -0.75 4.62 4.78 1z7tA11 PHE 58 HB2 0.01 0.01 0.19 -0.04 3.15 3.32 1z7tA11 PHE 58 HB3 0.01 -0.04 0.17 -0.04 3.06 3.16 1z7tA11 PHE 58 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 1z7tA11 PHE 58 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.25 1z7tA11 PHE 58 HZ 0.01 -0.05 0.00 -0.04 7.32 7.23 1z7tA11 VAL 59 H -0.74 0.63 0.37 -0.55 8.24 7.95 1z7tA11 VAL 59 HA -0.16 0.14 0.75 -0.75 4.13 4.12 1z7tA11 VAL 59 HB -0.12 -0.01 -0.01 -0.04 2.12 1.94 1z7tA11 VAL 59 HG13 -0.04 0.03 -0.22 -0.04 0.97 0.70 1z7tA11 VAL 59 HG23 -0.12 -0.03 -0.31 -0.04 0.95 0.45 1z7tA11 ASN 60 H -0.12 0.23 0.18 -0.55 8.53 8.27 1z7tA11 ASN 60 HA -0.18 0.09 0.77 -0.75 4.76 4.69 1z7tA11 ASN 60 HB2 0.01 0.01 -0.27 -0.04 2.88 2.58 1z7tA11 ASN 60 HB3 0.02 0.09 -0.20 -0.04 2.79 2.66 1z7tA11 ASN 60 HD21 -0.33 0.17 0.06 -0.04 7.03 6.90 1z7tA11 ASN 60 HD22 0.11 -0.01 0.07 -0.04 7.74 7.86 1z7tA11 GLU 61 H -0.03 0.13 -0.14 -0.55 8.60 8.01 1z7tA11 GLU 61 HA -0.03 -0.07 0.24 -0.75 4.29 3.68 1z7tA11 GLU 61 HB2 -0.02 -0.07 -0.17 -0.04 2.09 1.79 1z7tA11 GLU 61 HB3 -0.01 0.01 0.06 -0.04 1.99 2.02 1z7tA11 GLU 61 HG2 -0.01 0.05 -0.20 -0.04 2.34 2.14 1z7tA11 GLU 61 HG3 -0.01 0.05 -0.13 -0.04 2.34 2.20 1z7tA11 GLY 62 H -0.02 0.65 0.34 -0.55 8.43 8.85 1z7tA11 GLY 62 HA2 -0.00 0.02 0.29 -0.51 4.01 3.80 1z7tA11 GLY 62 HA3 0.00 0.09 0.57 -0.51 4.01 4.16 1z7tA11 ASP 63 H -0.02 0.50 -0.09 -0.55 8.40 8.24 1z7tA11 ASP 63 HA 0.01 0.08 0.53 -0.75 4.63 4.50 1z7tA11 ASP 63 HB2 0.00 -0.05 0.01 -0.04 2.71 2.64 1z7tA11 ASP 63 HB3 -0.03 -0.13 0.21 -0.04 2.70 2.71 1z7tA11 VAL 64 H 0.01 0.12 0.17 -0.55 8.24 7.98 1z7tA11 VAL 64 HA -0.00 0.04 0.34 -0.75 4.13 3.75 1z7tA11 VAL 64 HB 0.01 0.01 0.02 -0.04 2.12 2.11 1z7tA11 VAL 64 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 1z7tA11 VAL 64 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 1z7tA11 LEU 65 H -0.01 0.59 0.47 -0.55 8.37 8.88 1z7tA11 LEU 65 HA -0.01 0.13 0.74 -0.75 4.35 4.46 1z7tA11 LEU 65 HB2 -0.02 -0.01 -0.19 -0.04 1.64 1.38 1z7tA11 LEU 65 HB3 -0.01 0.06 -0.19 -0.04 1.64 1.46 1z7tA11 LEU 65 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 1z7tA11 LEU 65 HD13 -0.02 -0.01 -0.35 -0.04 0.93 0.51 1z7tA11 LEU 65 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 1z7tA11 LEU 66 H -0.01 0.56 0.34 -0.55 8.37 8.71 1z7tA11 LEU 66 HA -0.00 0.01 0.64 -0.75 4.35 4.24 1z7tA11 LEU 66 HB2 -0.00 0.21 0.25 -0.04 1.64 2.05 1z7tA11 LEU 66 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.52 1z7tA11 LEU 66 HG -0.00 -0.08 -0.13 -0.04 1.64 1.39 1z7tA11 LEU 66 HD13 0.00 0.01 -0.38 -0.04 0.93 0.52 1z7tA11 LEU 66 HD23 -0.00 0.00 -0.16 -0.04 0.89 0.69 1z7tA11 GLU 67 H -0.00 0.75 0.32 -0.55 8.60 9.13 1z7tA11 GLU 67 HA 0.00 0.18 0.90 -0.75 4.29 4.61 1z7tA11 GLU 67 HB2 0.00 0.02 -0.15 -0.04 2.09 1.92 1z7tA11 GLU 67 HB3 0.00 -0.07 -0.01 -0.04 1.99 1.87 1z7tA11 GLU 67 HG2 0.00 0.00 -0.04 -0.04 2.34 2.27 1z7tA11 GLU 67 HG3 0.00 0.08 -0.04 -0.04 2.34 2.34 1z7tA11 LEU 68 H 0.00 0.31 0.18 -0.55 8.37 8.31 1z7tA11 LEU 68 HA 0.00 0.12 0.97 -0.75 4.35 4.69 1z7tA11 LEU 68 HB2 0.00 0.14 -0.03 -0.04 1.64 1.71 1z7tA11 LEU 68 HB3 0.00 -0.03 0.06 -0.04 1.64 1.64 1z7tA11 LEU 68 HG 0.00 -0.11 -0.41 -0.04 1.64 1.08 1z7tA11 LEU 68 HD13 0.00 0.04 -0.33 -0.04 0.93 0.60 1z7tA11 LEU 68 HD23 0.00 -0.04 -0.43 -0.04 0.89 0.39 1z7tA11 SER 69 H 0.00 0.31 0.30 -0.55 8.46 8.53 1z7tA11 SER 69 HA 0.00 -0.02 0.57 -0.75 4.49 4.28 1z7tA11 SER 69 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 1z7tA11 SER 69 HB3 0.00 0.07 0.17 -0.04 3.93 4.13 1z7tA11 ASN 70 H 0.00 -0.17 0.19 -0.55 8.53 8.00 1z7tA11 ASN 70 HA 0.00 0.15 0.46 -0.75 4.76 4.62 1z7tA11 ASN 70 HB2 0.00 0.22 -0.04 -0.04 2.88 3.02 1z7tA11 ASN 70 HB3 0.00 -0.09 0.08 -0.04 2.79 2.74 1z7tA11 ASN 70 HD21 0.00 -0.05 -0.24 -0.04 7.03 6.71 1z7tA11 ASN 70 HD22 0.00 0.01 -0.07 -0.04 7.74 7.64 1z7tA11 SER 71 H 0.00 0.22 0.20 -0.55 8.46 8.34 1z7tA11 SER 71 HA 0.00 0.22 0.79 -0.75 4.49 4.75 1z7tA11 SER 71 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 1z7tA11 SER 71 HB3 0.00 0.06 0.15 -0.04 3.93 4.10 1z7tA11 THR 72 H 0.00 -0.11 0.00 -0.55 8.28 7.63 1z7tA11 THR 72 HA 0.00 0.16 0.43 -0.75 4.39 4.24 1z7tA11 THR 72 HB 0.00 0.11 0.07 -0.04 4.32 4.46 1z7tA11 THR 72 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1z7tA11 GLN 73 H 0.00 -0.01 -0.53 -0.55 8.47 7.38 1z7tA11 GLN 73 HA 0.00 0.19 0.34 -0.75 4.36 4.14 1z7tA11 GLN 73 HB2 0.00 0.04 0.02 -0.04 2.15 2.17 1z7tA11 GLN 73 HB3 0.00 0.09 -0.15 -0.04 2.02 1.92 1z7tA11 GLN 73 HG2 0.00 -0.14 -0.16 -0.04 2.40 2.05 1z7tA11 GLN 73 HG3 0.00 0.06 -0.04 -0.04 2.39 2.37 1z7tA11 GLN 73 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1z7tA11 GLN 73 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63