============================================================================= 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 3.780 -8.584 -21.874 -99.200 -91.000 TRP6 11 1.020 1.426 -8.359 -22.288 -99.200 -91.000 HIS 14 0.900 -2.500 -4.833 -16.094 -99.200 -91.000 PHE 57 1.000 16.516 -6.949 -13.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z7tA7 THR 2 HA 0.00 -0.04 0.21 -0.75 4.39 3.81 1z7tA7 THR 2 HB 0.00 -0.03 0.13 -0.04 4.32 4.37 1z7tA7 THR 2 HG23 0.00 -0.04 0.13 -0.04 1.22 1.27 1z7tA7 VAL 3 H -0.00 0.46 0.22 -0.55 8.24 8.37 1z7tA7 VAL 3 HA -0.00 0.13 0.71 -0.75 4.13 4.21 1z7tA7 VAL 3 HB -0.00 -0.05 0.05 -0.04 2.12 2.08 1z7tA7 VAL 3 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.86 1z7tA7 VAL 3 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 1z7tA7 SER 4 H -0.00 0.28 0.13 -0.55 8.46 8.32 1z7tA7 SER 4 HA -0.01 -0.06 0.92 -0.75 4.49 4.58 1z7tA7 SER 4 HB2 -0.01 -0.01 -0.15 -0.04 3.95 3.74 1z7tA7 SER 4 HB3 -0.01 0.10 -0.50 -0.04 3.93 3.48 1z7tA7 ILE 5 H -0.02 0.69 0.23 -0.55 8.25 8.60 1z7tA7 ILE 5 HA -0.02 0.04 0.58 -0.75 4.18 4.02 1z7tA7 ILE 5 HB -0.05 0.11 0.10 -0.04 1.89 2.01 1z7tA7 ILE 5 HG12 -0.04 -0.02 -0.11 -0.04 1.49 1.28 1z7tA7 ILE 5 HG13 -0.02 -0.05 -0.09 -0.04 1.21 1.01 1z7tA7 ILE 5 HG23 -0.05 -0.04 -0.15 -0.04 0.93 0.64 1z7tA7 ILE 5 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1z7tA7 GLN 6 H -0.02 0.16 0.07 -0.55 8.47 8.13 1z7tA7 GLN 6 HA -0.02 0.06 0.83 -0.75 4.36 4.47 1z7tA7 GLN 6 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 1z7tA7 GLN 6 HB3 -0.01 0.09 -0.17 -0.04 2.02 1.89 1z7tA7 GLN 6 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 1z7tA7 GLN 6 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 1z7tA7 GLN 6 HE21 -0.01 0.20 0.03 -0.04 6.97 7.16 1z7tA7 GLN 6 HE22 -0.01 -0.06 0.08 -0.04 7.69 7.66 1z7tA7 MET 7 H -0.04 0.29 -0.18 -0.55 8.47 8.00 1z7tA7 MET 7 HA -0.03 0.10 0.40 -0.75 4.52 4.24 1z7tA7 MET 7 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 1z7tA7 MET 7 HB3 -0.02 0.12 -0.10 -0.04 2.03 1.99 1z7tA7 MET 7 HG2 -0.05 0.05 -0.49 -0.04 2.63 2.09 1z7tA7 MET 7 HG3 -0.03 0.06 -0.21 -0.04 2.56 2.33 1z7tA7 MET 7 HE3 -0.02 0.05 -0.15 -0.04 2.10 1.94 1z7tA7 ALA 8 H -0.04 0.17 0.12 -0.55 8.40 8.10 1z7tA7 ALA 8 HA -0.18 0.17 0.85 -0.75 4.34 4.43 1z7tA7 ALA 8 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1z7tA7 GLY 9 H -0.37 0.67 0.29 -0.55 8.43 8.48 1z7tA7 GLY 9 HA2 -0.07 -0.01 0.35 -0.51 4.01 3.77 1z7tA7 GLY 9 HA3 -0.08 0.09 0.48 -0.51 4.01 3.99 1z7tA7 ASN 10 H -0.01 0.64 0.33 -0.55 8.53 8.94 1z7tA7 ASN 10 HA -0.03 0.20 0.88 -0.75 4.76 5.06 1z7tA7 ASN 10 HB2 0.07 -0.04 0.10 -0.04 2.88 2.97 1z7tA7 ASN 10 HB3 0.07 0.05 -0.09 -0.04 2.79 2.78 1z7tA7 ASN 10 HD21 0.04 0.24 -0.35 -0.04 7.03 6.92 1z7tA7 ASN 10 HD22 0.30 -0.04 -0.01 -0.04 7.74 7.94 1z7tA7 LEU 11 H 0.01 0.81 0.17 -0.55 8.37 8.82 1z7tA7 LEU 11 HA 0.05 -0.02 0.50 -0.75 4.35 4.12 1z7tA7 LEU 11 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 1z7tA7 LEU 11 HB3 0.00 0.07 0.17 -0.04 1.64 1.84 1z7tA7 LEU 11 HG -0.02 -0.03 -0.12 -0.04 1.64 1.44 1z7tA7 LEU 11 HD13 -0.01 0.02 -0.34 -0.04 0.93 0.56 1z7tA7 LEU 11 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 1z7tA7 TRP 12 H 0.23 0.43 0.45 -0.55 7.97 8.53 1z7tA7 TRP 12 HA -0.00 0.07 0.49 -0.75 4.62 4.42 1z7tA7 TRP 12 HB2 -0.00 -0.04 -0.11 -0.04 3.23 3.04 1z7tA7 TRP 12 HB3 0.01 -0.07 -0.03 -0.04 3.23 3.10 1z7tA7 TRP 12 HD1 0.01 0.00 -0.02 -0.04 7.22 7.17 1z7tA7 TRP 12 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 1z7tA7 TRP 12 HE3 0.07 -0.04 -0.12 -0.04 7.59 7.46 1z7tA7 TRP 12 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 1z7tA7 TRP 12 HZ3 0.05 0.00 -0.10 -0.04 7.13 7.05 1z7tA7 TRP 12 HH2 0.02 0.01 -0.06 -0.04 7.19 7.12 1z7tA7 LYS 13 H 0.24 0.30 0.23 -0.55 8.42 8.63 1z7tA7 LYS 13 HA -0.12 0.13 0.68 -0.75 4.32 4.26 1z7tA7 LYS 13 HB2 0.35 -0.07 -0.10 -0.04 1.87 2.01 1z7tA7 LYS 13 HB3 0.09 0.10 -0.05 -0.04 1.79 1.89 1z7tA7 LYS 13 HG2 -0.37 0.06 0.09 -0.04 1.46 1.20 1z7tA7 LYS 13 HG3 -1.09 -0.02 -0.38 -0.04 1.46 -0.08 1z7tA7 LYS 13 HD2 -0.30 -0.04 -0.09 -0.04 1.69 1.22 1z7tA7 LYS 13 HD3 -0.12 0.04 -0.03 -0.04 1.68 1.53 1z7tA7 LYS 13 HE2 -1.02 -0.00 -0.05 -0.04 2.99 1.88 1z7tA7 LYS 13 HE3 -0.34 -0.01 -0.03 -0.04 2.99 2.57 1z7tA7 VAL 14 H -0.10 0.30 0.19 -0.55 8.24 8.07 1z7tA7 VAL 14 HA -0.40 0.12 0.96 -0.75 4.13 4.07 1z7tA7 VAL 14 HB -0.08 0.03 0.02 -0.04 2.12 2.05 1z7tA7 VAL 14 HG13 -0.08 0.05 0.02 -0.04 0.97 0.92 1z7tA7 VAL 14 HG23 -0.07 -0.00 -0.31 -0.04 0.95 0.52 1z7tA7 HIS 15 H -0.31 0.60 0.32 -0.55 8.41 8.48 1z7tA7 HIS 15 HA 0.01 0.16 0.83 -0.75 4.63 4.88 1z7tA7 HIS 15 HB2 0.02 0.05 -0.04 -0.04 3.26 3.25 1z7tA7 HIS 15 HB3 0.02 0.00 0.01 -0.04 3.20 3.19 1z7tA7 HIS 15 HD2 0.04 -0.01 -0.61 -0.04 6.97 6.35 1z7tA7 HIS 15 HE1 0.17 -0.03 -0.32 -0.04 7.75 7.52 1z7tA7 VAL 16 H -0.01 0.05 0.22 -0.55 8.24 7.95 1z7tA7 VAL 16 HA 0.03 0.11 0.60 -0.75 4.13 4.11 1z7tA7 VAL 16 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 1z7tA7 VAL 16 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 1z7tA7 VAL 16 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1z7tA7 LYS 17 H 0.01 0.27 0.20 -0.55 8.42 8.35 1z7tA7 LYS 17 HA 0.00 0.08 0.43 -0.75 4.32 4.08 1z7tA7 LYS 17 HB2 0.00 -0.00 0.11 -0.04 1.87 1.94 1z7tA7 LYS 17 HB3 0.01 0.12 -0.04 -0.04 1.79 1.84 1z7tA7 LYS 17 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.34 1z7tA7 LYS 17 HG3 0.01 0.07 -0.21 -0.04 1.46 1.29 1z7tA7 LYS 17 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1z7tA7 LYS 17 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1z7tA7 LYS 17 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1z7tA7 LYS 17 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1z7tA7 ALA 18 H 0.00 0.14 0.11 -0.55 8.40 8.11 1z7tA7 ALA 18 HA 0.00 0.05 0.31 -0.75 4.34 3.95 1z7tA7 ALA 18 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1z7tA7 GLY 19 H 0.00 0.69 0.33 -0.55 8.43 8.91 1z7tA7 GLY 19 HA2 0.00 0.00 0.39 -0.51 4.01 3.90 1z7tA7 GLY 19 HA3 0.00 0.07 0.56 -0.51 4.01 4.13 1z7tA7 ASP 20 H 0.01 0.36 -0.18 -0.55 8.40 8.04 1z7tA7 ASP 20 HA 0.01 0.11 0.60 -0.75 4.63 4.60 1z7tA7 ASP 20 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 1z7tA7 ASP 20 HB3 0.01 -0.09 0.07 -0.04 2.70 2.65 1z7tA7 GLN 21 H 0.01 0.20 0.22 -0.55 8.47 8.36 1z7tA7 GLN 21 HA 0.01 0.20 0.96 -0.75 4.36 4.78 1z7tA7 GLN 21 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 1z7tA7 GLN 21 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 1z7tA7 GLN 21 HG2 0.01 -0.03 -0.06 -0.04 2.40 2.28 1z7tA7 GLN 21 HG3 0.01 -0.01 -0.28 -0.04 2.39 2.07 1z7tA7 GLN 21 HE21 0.01 0.40 0.15 -0.04 6.97 7.49 1z7tA7 GLN 21 HE22 0.01 -0.12 -0.03 -0.04 7.69 7.50 1z7tA7 ILE 22 H 0.01 0.72 0.37 -0.55 8.25 8.79 1z7tA7 ILE 22 HA 0.02 0.17 0.75 -0.75 4.18 4.36 1z7tA7 ILE 22 HB 0.02 -0.02 0.03 -0.04 1.89 1.88 1z7tA7 ILE 22 HG12 0.01 0.09 -0.11 -0.04 1.49 1.43 1z7tA7 ILE 22 HG13 0.01 0.04 -0.28 -0.04 1.21 0.94 1z7tA7 ILE 22 HG23 0.02 0.03 -0.30 -0.04 0.93 0.63 1z7tA7 ILE 22 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.63 1z7tA7 GLU 23 H 0.01 0.30 0.15 -0.55 8.60 8.51 1z7tA7 GLU 23 HA 0.01 0.05 0.78 -0.75 4.29 4.36 1z7tA7 GLU 23 HB2 0.01 0.04 -0.18 -0.04 2.09 1.92 1z7tA7 GLU 23 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 1z7tA7 GLU 23 HG2 0.01 0.03 -0.05 -0.04 2.34 2.28 1z7tA7 GLU 23 HG3 0.01 0.10 -0.06 -0.04 2.34 2.34 1z7tA7 LYS 24 H 0.01 0.07 0.01 -0.55 8.42 7.95 1z7tA7 LYS 24 HA 0.01 0.16 0.08 -0.75 4.32 3.82 1z7tA7 LYS 24 HB2 0.00 -0.14 0.07 -0.04 1.87 1.77 1z7tA7 LYS 24 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 1z7tA7 LYS 24 HG2 0.00 0.01 -0.20 -0.04 1.46 1.23 1z7tA7 LYS 24 HG3 0.00 0.20 -0.21 -0.04 1.46 1.41 1z7tA7 LYS 24 HD2 0.00 -0.05 0.05 -0.04 1.69 1.66 1z7tA7 LYS 24 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1z7tA7 LYS 24 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1z7tA7 LYS 24 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1z7tA7 GLY 25 H 0.01 0.60 0.22 -0.55 8.43 8.71 1z7tA7 GLY 25 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1z7tA7 GLY 25 HA3 0.01 0.13 0.59 -0.51 4.01 4.22 1z7tA7 GLN 26 H 0.01 0.58 -0.05 -0.55 8.47 8.46 1z7tA7 GLN 26 HA 0.02 0.06 0.54 -0.75 4.36 4.22 1z7tA7 GLN 26 HB2 0.02 0.03 0.15 -0.04 2.15 2.30 1z7tA7 GLN 26 HB3 0.02 -0.13 0.14 -0.04 2.02 2.01 1z7tA7 GLN 26 HG2 0.04 0.23 -0.09 -0.04 2.40 2.54 1z7tA7 GLN 26 HG3 0.02 -0.01 0.08 -0.04 2.39 2.44 1z7tA7 GLN 26 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 1z7tA7 GLN 26 HE22 0.02 0.44 0.26 -0.04 7.69 8.37 1z7tA7 GLU 27 H 0.03 0.14 0.19 -0.55 8.60 8.41 1z7tA7 GLU 27 HA 0.07 0.07 0.58 -0.75 4.29 4.25 1z7tA7 GLU 27 HB2 0.04 0.03 0.11 -0.04 2.09 2.24 1z7tA7 GLU 27 HB3 0.05 -0.01 0.11 -0.04 1.99 2.11 1z7tA7 GLU 27 HG2 0.27 -0.01 -0.18 -0.04 2.34 2.37 1z7tA7 GLU 27 HG3 0.11 -0.01 0.06 -0.04 2.34 2.47 1z7tA7 VAL 28 H 0.09 0.61 0.47 -0.55 8.24 8.86 1z7tA7 VAL 28 HA 0.13 0.13 0.78 -0.75 4.13 4.42 1z7tA7 VAL 28 HB 0.01 -0.09 -0.03 -0.04 2.12 1.97 1z7tA7 VAL 28 HG13 0.04 0.04 -0.28 -0.04 0.97 0.72 1z7tA7 VAL 28 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 1z7tA7 ALA 29 H 0.03 0.53 0.40 -0.55 8.40 8.82 1z7tA7 ALA 29 HA -0.56 0.12 0.52 -0.75 4.34 3.66 1z7tA7 ALA 29 HB3 -0.08 0.02 0.06 -0.04 1.41 1.36 1z7tA7 ILE 30 H 0.04 0.66 0.39 -0.55 8.25 8.80 1z7tA7 ILE 30 HA 0.09 0.16 0.84 -0.75 4.18 4.52 1z7tA7 ILE 30 HB 0.51 -0.08 0.06 -0.04 1.89 2.34 1z7tA7 ILE 30 HG12 0.13 0.02 -0.03 -0.04 1.49 1.56 1z7tA7 ILE 30 HG13 0.45 -0.05 -0.53 -0.04 1.21 1.04 1z7tA7 ILE 30 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.64 1z7tA7 ILE 30 HD13 0.26 0.01 -0.13 -0.04 0.88 0.98 1z7tA7 LEU 31 H 0.03 0.81 0.34 -0.55 8.37 9.00 1z7tA7 LEU 31 HA 0.08 0.04 0.91 -0.75 4.35 4.62 1z7tA7 LEU 31 HB2 0.00 -0.04 -0.19 -0.04 1.64 1.37 1z7tA7 LEU 31 HB3 -0.01 0.10 0.00 -0.04 1.64 1.70 1z7tA7 LEU 31 HG -0.03 -0.05 -0.29 -0.04 1.64 1.23 1z7tA7 LEU 31 HD13 -0.03 0.02 -0.49 -0.04 0.93 0.38 1z7tA7 LEU 31 HD23 -0.04 0.03 -0.31 -0.04 0.89 0.53 1z7tA7 GLU 32 H 0.08 0.75 0.38 -0.55 8.60 9.26 1z7tA7 GLU 32 HA -0.04 0.29 1.12 -0.75 4.29 4.90 1z7tA7 GLU 32 HB2 0.17 -0.06 0.07 -0.04 2.09 2.23 1z7tA7 GLU 32 HB3 0.15 0.04 0.19 -0.04 1.99 2.33 1z7tA7 GLU 32 HG2 0.04 -0.07 -0.12 -0.04 2.34 2.16 1z7tA7 GLU 32 HG3 -0.02 0.10 0.01 -0.04 2.34 2.39 1z7tA7 SER 33 H -0.03 0.77 0.32 -0.55 8.46 8.97 1z7tA7 SER 33 HA 0.00 0.03 0.45 -0.75 4.49 4.22 1z7tA7 SER 33 HB2 -0.03 0.03 -0.07 -0.04 3.95 3.84 1z7tA7 SER 33 HB3 -0.02 0.00 -0.13 -0.04 3.93 3.74 1z7tA7 MET 34 H -0.00 0.18 0.15 -0.55 8.47 8.26 1z7tA7 MET 34 HA -0.00 0.05 0.34 -0.75 4.52 4.15 1z7tA7 MET 34 HB2 -0.02 0.14 -0.09 -0.04 2.15 2.14 1z7tA7 MET 34 HB3 -0.01 0.03 0.16 -0.04 2.03 2.16 1z7tA7 MET 34 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 1z7tA7 MET 34 HG3 -0.01 -0.07 -0.10 -0.04 2.56 2.33 1z7tA7 MET 34 HE3 -0.02 0.02 -0.16 -0.04 2.10 1.89 1z7tA7 LYS 35 H -0.00 -0.01 -0.29 -0.55 8.42 7.56 1z7tA7 LYS 35 HA -0.00 -0.01 0.21 -0.75 4.32 3.76 1z7tA7 LYS 35 HB2 -0.01 0.14 0.06 -0.04 1.87 2.02 1z7tA7 LYS 35 HB3 -0.01 0.00 0.19 -0.04 1.79 1.93 1z7tA7 LYS 35 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 1z7tA7 LYS 35 HG3 0.00 -0.08 -0.14 -0.04 1.46 1.19 1z7tA7 LYS 35 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1z7tA7 LYS 35 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1z7tA7 LYS 35 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1z7tA7 LYS 35 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.97 1z7tA7 MET 36 H -0.03 0.40 -0.25 -0.55 8.47 8.04 1z7tA7 MET 36 HA -0.07 0.10 0.70 -0.75 4.52 4.49 1z7tA7 MET 36 HB2 -0.04 0.07 -0.06 -0.04 2.15 2.08 1z7tA7 MET 36 HB3 -0.06 -0.02 0.06 -0.04 2.03 1.97 1z7tA7 MET 36 HG2 -0.03 0.16 -0.38 -0.04 2.63 2.34 1z7tA7 MET 36 HG3 -0.03 -0.05 -0.03 -0.04 2.56 2.40 1z7tA7 MET 36 HE3 -0.03 -0.01 0.03 -0.04 2.10 2.05 1z7tA7 GLU 37 H -0.13 0.27 0.21 -0.55 8.60 8.41 1z7tA7 GLU 37 HA -0.17 0.26 1.01 -0.75 4.29 4.64 1z7tA7 GLU 37 HB2 -0.33 -0.01 0.10 -0.04 2.09 1.80 1z7tA7 GLU 37 HB3 -0.46 -0.01 -0.02 -0.04 1.99 1.46 1z7tA7 GLU 37 HG2 -0.71 -0.01 -0.04 -0.04 2.34 1.54 1z7tA7 GLU 37 HG3 -0.33 -0.03 -0.31 -0.04 2.34 1.64 1z7tA7 ILE 38 H -0.09 0.68 0.34 -0.55 8.25 8.63 1z7tA7 ILE 38 HA -0.06 0.19 0.87 -0.75 4.18 4.43 1z7tA7 ILE 38 HB -0.03 -0.07 0.01 -0.04 1.89 1.76 1z7tA7 ILE 38 HG12 -0.03 -0.00 -0.14 -0.04 1.49 1.27 1z7tA7 ILE 38 HG13 -0.05 0.12 -0.40 -0.04 1.21 0.84 1z7tA7 ILE 38 HG23 -0.02 0.05 -0.04 -0.04 0.93 0.88 1z7tA7 ILE 38 HD13 -0.05 0.01 -0.29 -0.04 0.88 0.52 1z7tA7 PRO 39 HA 0.04 0.08 0.70 -0.51 4.44 4.75 1z7tA7 PRO 39 HB2 0.03 0.02 -0.06 -0.04 2.28 2.22 1z7tA7 PRO 39 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1z7tA7 PRO 39 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 1z7tA7 PRO 39 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1z7tA7 PRO 39 HD2 -0.03 0.11 0.25 -0.04 3.68 3.97 1z7tA7 PRO 39 HD3 -0.04 0.16 0.17 -0.04 3.65 3.89 1z7tA7 ILE 40 H 0.05 0.73 0.34 -0.55 8.25 8.83 1z7tA7 ILE 40 HA 0.01 0.15 0.79 -0.75 4.18 4.37 1z7tA7 ILE 40 HB 0.01 -0.12 -0.09 -0.04 1.89 1.65 1z7tA7 ILE 40 HG12 0.01 -0.02 -0.41 -0.04 1.49 1.04 1z7tA7 ILE 40 HG13 -0.00 -0.02 -0.27 -0.04 1.21 0.88 1z7tA7 ILE 40 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 1z7tA7 ILE 40 HD13 -0.01 0.04 -0.14 -0.04 0.88 0.73 1z7tA7 VAL 41 H 0.01 0.22 0.07 -0.55 8.24 7.99 1z7tA7 VAL 41 HA 0.03 0.18 0.82 -0.75 4.13 4.41 1z7tA7 VAL 41 HB 0.01 -0.02 -0.22 -0.04 2.12 1.85 1z7tA7 VAL 41 HG13 0.02 -0.00 -0.36 -0.04 0.97 0.59 1z7tA7 VAL 41 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 1z7tA7 ALA 42 H 0.02 0.73 0.14 -0.55 8.40 8.75 1z7tA7 ALA 42 HA 0.01 0.01 0.45 -0.75 4.34 4.05 1z7tA7 ALA 42 HB3 0.01 0.07 -0.04 -0.04 1.41 1.41 1z7tA7 ASP 43 H 0.00 0.16 0.23 -0.55 8.40 8.25 1z7tA7 ASP 43 HA 0.00 0.06 0.45 -0.75 4.63 4.40 1z7tA7 ASP 43 HB2 0.00 -0.02 0.19 -0.04 2.71 2.85 1z7tA7 ASP 43 HB3 0.00 0.12 0.20 -0.04 2.70 2.98 1z7tA7 ARG 44 H 0.00 0.16 -0.26 -0.55 8.46 7.81 1z7tA7 ARG 44 HA 0.00 0.06 0.51 -0.75 4.34 4.16 1z7tA7 ARG 44 HB2 0.00 0.01 0.07 -0.04 1.90 1.95 1z7tA7 ARG 44 HB3 0.00 0.11 -0.13 -0.04 1.80 1.74 1z7tA7 ARG 44 HG2 0.00 -0.08 -0.14 -0.04 1.67 1.42 1z7tA7 ARG 44 HG3 0.00 0.09 -0.29 -0.04 1.67 1.43 1z7tA7 ARG 44 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 1z7tA7 ARG 44 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 1z7tA7 SER 45 H 0.00 0.13 0.11 -0.55 8.46 8.15 1z7tA7 SER 45 HA 0.01 0.04 0.18 -0.75 4.49 3.96 1z7tA7 SER 45 HB2 0.00 0.05 0.06 -0.04 3.95 4.03 1z7tA7 SER 45 HB3 0.01 0.18 0.26 -0.04 3.93 4.34 1z7tA7 GLY 46 H 0.01 0.60 0.26 -0.55 8.43 8.74 1z7tA7 GLY 46 HA2 0.00 0.07 0.22 -0.51 4.01 3.79 1z7tA7 GLY 46 HA3 0.00 0.09 0.45 -0.51 4.01 4.04 1z7tA7 ILE 47 H 0.00 0.18 0.08 -0.55 8.25 7.96 1z7tA7 ILE 47 HA 0.01 0.33 0.97 -0.75 4.18 4.73 1z7tA7 ILE 47 HB 0.00 -0.06 0.09 -0.04 1.89 1.88 1z7tA7 ILE 47 HG12 0.00 -0.08 -0.06 -0.04 1.49 1.31 1z7tA7 ILE 47 HG13 0.00 0.03 -0.01 -0.04 1.21 1.19 1z7tA7 ILE 47 HG23 0.00 0.05 -0.13 -0.04 0.93 0.82 1z7tA7 ILE 47 HD13 0.00 0.03 -0.06 -0.04 0.88 0.81 1z7tA7 VAL 48 H 0.01 0.75 0.15 -0.55 8.24 8.59 1z7tA7 VAL 48 HA 0.00 0.06 0.45 -0.75 4.13 3.89 1z7tA7 VAL 48 HB 0.01 -0.03 0.23 -0.04 2.12 2.28 1z7tA7 VAL 48 HG13 0.00 -0.02 -0.40 -0.04 0.97 0.51 1z7tA7 VAL 48 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1z7tA7 LYS 49 H 0.00 0.48 0.51 -0.55 8.42 8.86 1z7tA7 LYS 49 HA 0.00 0.10 0.68 -0.75 4.32 4.35 1z7tA7 LYS 49 HB2 0.00 -0.05 -0.24 -0.04 1.87 1.54 1z7tA7 LYS 49 HB3 0.00 -0.02 -0.35 -0.04 1.79 1.38 1z7tA7 LYS 49 HG2 0.00 0.02 -0.28 -0.04 1.46 1.15 1z7tA7 LYS 49 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1z7tA7 LYS 49 HD2 0.00 0.02 -0.12 -0.04 1.69 1.55 1z7tA7 LYS 49 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.47 1z7tA7 LYS 49 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.86 1z7tA7 LYS 49 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1z7tA7 GLU 50 H 0.00 0.48 0.14 -0.55 8.60 8.67 1z7tA7 GLU 50 HA -0.00 0.09 0.68 -0.75 4.29 4.30 1z7tA7 GLU 50 HB2 0.00 0.08 -0.32 -0.04 2.09 1.81 1z7tA7 GLU 50 HB3 0.00 -0.06 -0.06 -0.04 1.99 1.83 1z7tA7 GLU 50 HG2 -0.00 0.20 -0.18 -0.04 2.34 2.32 1z7tA7 GLU 50 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.37 1z7tA7 VAL 51 H -0.00 0.16 0.12 -0.55 8.24 7.96 1z7tA7 VAL 51 HA -0.01 0.07 0.80 -0.75 4.13 4.24 1z7tA7 VAL 51 HB -0.01 0.04 0.09 -0.04 2.12 2.20 1z7tA7 VAL 51 HG13 -0.02 0.01 0.01 -0.04 0.97 0.94 1z7tA7 VAL 51 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.67 1z7tA7 LYS 52 H -0.01 0.68 0.31 -0.55 8.42 8.85 1z7tA7 LYS 52 HA -0.00 0.13 0.66 -0.75 4.32 4.35 1z7tA7 LYS 52 HB2 -0.00 0.12 -0.40 -0.04 1.87 1.55 1z7tA7 LYS 52 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 1z7tA7 LYS 52 HG2 -0.00 -0.05 -0.32 -0.04 1.46 1.05 1z7tA7 LYS 52 HG3 0.00 -0.04 -0.27 -0.04 1.46 1.11 1z7tA7 LYS 52 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 1z7tA7 LYS 52 HD3 0.00 0.09 -0.34 -0.04 1.68 1.40 1z7tA7 LYS 52 HE2 0.00 -0.02 -0.14 -0.04 2.99 2.80 1z7tA7 LYS 52 HE3 0.00 -0.01 -0.13 -0.04 2.99 2.81 1z7tA7 LYS 53 H -0.01 0.14 0.07 -0.55 8.42 8.07 1z7tA7 LYS 53 HA -0.00 0.16 0.63 -0.75 4.32 4.36 1z7tA7 LYS 53 HB2 -0.02 -0.06 0.00 -0.04 1.87 1.75 1z7tA7 LYS 53 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 1z7tA7 LYS 53 HG2 -0.01 0.13 -0.32 -0.04 1.46 1.23 1z7tA7 LYS 53 HG3 -0.01 -0.11 -0.07 -0.04 1.46 1.23 1z7tA7 LYS 53 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1z7tA7 LYS 53 HD3 0.01 0.10 0.24 -0.04 1.68 1.98 1z7tA7 LYS 53 HE2 -0.00 -0.14 -0.07 -0.04 2.99 2.74 1z7tA7 LYS 53 HE3 0.03 -0.01 0.06 -0.04 2.99 3.04 1z7tA7 LYS 54 H -0.01 0.30 0.19 -0.55 8.42 8.34 1z7tA7 LYS 54 HA -0.03 0.11 0.64 -0.75 4.32 4.28 1z7tA7 LYS 54 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1z7tA7 LYS 54 HB3 -0.01 0.07 -0.17 -0.04 1.79 1.64 1z7tA7 LYS 54 HG2 0.00 -0.07 -0.06 -0.04 1.46 1.29 1z7tA7 LYS 54 HG3 -0.01 0.13 -0.24 -0.04 1.46 1.31 1z7tA7 LYS 54 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 1z7tA7 LYS 54 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.56 1z7tA7 LYS 54 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1z7tA7 LYS 54 HE3 0.00 0.05 -0.06 -0.04 2.99 2.94 1z7tA7 GLU 55 H -0.05 0.12 0.14 -0.55 8.60 8.27 1z7tA7 GLU 55 HA -0.07 0.12 0.34 -0.75 4.29 3.93 1z7tA7 GLU 55 HB2 -0.08 -0.03 0.15 -0.04 2.09 2.08 1z7tA7 GLU 55 HB3 -0.15 0.15 0.14 -0.04 1.99 2.08 1z7tA7 GLU 55 HG2 -0.13 -0.05 0.19 -0.04 2.34 2.31 1z7tA7 GLU 55 HG3 -0.08 -0.07 0.16 -0.04 2.34 2.31 1z7tA7 GLY 56 H -0.03 0.73 0.35 -0.55 8.43 8.93 1z7tA7 GLY 56 HA2 0.01 0.00 0.35 -0.51 4.01 3.87 1z7tA7 GLY 56 HA3 -0.01 0.03 0.41 -0.51 4.01 3.93 1z7tA7 ASP 57 H 0.01 0.29 -0.33 -0.55 8.40 7.82 1z7tA7 ASP 57 HA 0.06 0.08 0.54 -0.75 4.63 4.56 1z7tA7 ASP 57 HB2 0.02 0.00 0.04 -0.04 2.71 2.73 1z7tA7 ASP 57 HB3 0.02 -0.04 0.09 -0.04 2.70 2.74 1z7tA7 PHE 58 H 0.19 0.10 0.24 -0.55 8.34 8.32 1z7tA7 PHE 58 HA 0.02 0.15 0.81 -0.75 4.62 4.84 1z7tA7 PHE 58 HB2 0.01 0.01 0.18 -0.04 3.15 3.31 1z7tA7 PHE 58 HB3 0.01 -0.03 0.15 -0.04 3.06 3.14 1z7tA7 PHE 58 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.15 1z7tA7 PHE 58 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.26 1z7tA7 PHE 58 HZ 0.01 -0.05 0.00 -0.04 7.32 7.24 1z7tA7 VAL 59 H -0.78 0.64 0.37 -0.55 8.24 7.92 1z7tA7 VAL 59 HA -0.16 0.13 0.66 -0.75 4.13 4.00 1z7tA7 VAL 59 HB -0.12 -0.00 -0.01 -0.04 2.12 1.95 1z7tA7 VAL 59 HG13 -0.04 0.02 -0.22 -0.04 0.97 0.69 1z7tA7 VAL 59 HG23 -0.13 -0.03 -0.34 -0.04 0.95 0.41 1z7tA7 ASN 60 H -0.12 0.22 0.17 -0.55 8.53 8.25 1z7tA7 ASN 60 HA -0.18 0.09 0.80 -0.75 4.76 4.71 1z7tA7 ASN 60 HB2 0.01 -0.00 -0.24 -0.04 2.88 2.60 1z7tA7 ASN 60 HB3 0.01 0.10 -0.17 -0.04 2.79 2.70 1z7tA7 ASN 60 HD21 -0.34 0.17 0.06 -0.04 7.03 6.88 1z7tA7 ASN 60 HD22 0.11 -0.01 0.07 -0.04 7.74 7.86 1z7tA7 GLU 61 H -0.03 0.11 -0.14 -0.55 8.60 7.99 1z7tA7 GLU 61 HA -0.03 -0.03 0.22 -0.75 4.29 3.70 1z7tA7 GLU 61 HB2 -0.02 -0.09 -0.18 -0.04 2.09 1.76 1z7tA7 GLU 61 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1z7tA7 GLU 61 HG2 -0.00 0.05 -0.23 -0.04 2.34 2.11 1z7tA7 GLU 61 HG3 -0.01 0.05 -0.17 -0.04 2.34 2.17 1z7tA7 GLY 62 H -0.02 0.71 0.37 -0.55 8.43 8.95 1z7tA7 GLY 62 HA2 -0.00 0.01 0.27 -0.51 4.01 3.77 1z7tA7 GLY 62 HA3 0.00 0.10 0.57 -0.51 4.01 4.16 1z7tA7 ASP 63 H -0.02 0.50 -0.11 -0.55 8.40 8.22 1z7tA7 ASP 63 HA 0.01 0.08 0.51 -0.75 4.63 4.47 1z7tA7 ASP 63 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.65 1z7tA7 ASP 63 HB3 -0.03 -0.09 0.19 -0.04 2.70 2.72 1z7tA7 VAL 64 H 0.01 0.14 0.17 -0.55 8.24 8.00 1z7tA7 VAL 64 HA -0.00 0.04 0.33 -0.75 4.13 3.74 1z7tA7 VAL 64 HB 0.00 -0.00 0.07 -0.04 2.12 2.15 1z7tA7 VAL 64 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 1z7tA7 VAL 64 HG23 0.00 0.02 0.03 -0.04 0.95 0.97 1z7tA7 LEU 65 H -0.01 0.57 0.61 -0.55 8.37 9.00 1z7tA7 LEU 65 HA -0.01 0.10 0.68 -0.75 4.35 4.36 1z7tA7 LEU 65 HB2 -0.02 -0.04 -0.07 -0.04 1.64 1.47 1z7tA7 LEU 65 HB3 -0.01 0.05 -0.15 -0.04 1.64 1.49 1z7tA7 LEU 65 HG -0.02 -0.02 -0.33 -0.04 1.64 1.23 1z7tA7 LEU 65 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1z7tA7 LEU 65 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.52 1z7tA7 LEU 66 H -0.01 0.57 0.28 -0.55 8.37 8.67 1z7tA7 LEU 66 HA -0.00 0.12 0.66 -0.75 4.35 4.37 1z7tA7 LEU 66 HB2 -0.00 0.08 0.03 -0.04 1.64 1.71 1z7tA7 LEU 66 HB3 -0.01 0.01 -0.13 -0.04 1.64 1.47 1z7tA7 LEU 66 HG -0.00 -0.00 -0.30 -0.04 1.64 1.30 1z7tA7 LEU 66 HD13 0.00 -0.00 -0.23 -0.04 0.93 0.66 1z7tA7 LEU 66 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.60 1z7tA7 GLU 67 H -0.00 0.75 0.35 -0.55 8.60 9.15 1z7tA7 GLU 67 HA 0.00 0.16 0.85 -0.75 4.29 4.54 1z7tA7 GLU 67 HB2 0.00 0.04 -0.01 -0.04 2.09 2.08 1z7tA7 GLU 67 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 1z7tA7 GLU 67 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1z7tA7 GLU 67 HG3 0.00 0.05 0.10 -0.04 2.34 2.45 1z7tA7 LEU 68 H 0.00 0.27 0.23 -0.55 8.37 8.33 1z7tA7 LEU 68 HA 0.00 0.07 0.96 -0.75 4.35 4.62 1z7tA7 LEU 68 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.59 1z7tA7 LEU 68 HB3 0.00 0.05 -0.08 -0.04 1.64 1.57 1z7tA7 LEU 68 HG 0.00 -0.05 -0.35 -0.04 1.64 1.21 1z7tA7 LEU 68 HD13 0.00 0.02 -0.31 -0.04 0.93 0.60 1z7tA7 LEU 68 HD23 0.00 -0.00 -0.47 -0.04 0.89 0.38 1z7tA7 SER 69 H 0.00 0.65 0.18 -0.55 8.46 8.74 1z7tA7 SER 69 HA 0.00 0.14 0.59 -0.75 4.49 4.47 1z7tA7 SER 69 HB2 0.00 -0.04 0.14 -0.04 3.95 4.00 1z7tA7 SER 69 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 1z7tA7 ASN 70 H 0.00 0.42 -0.60 -0.55 8.53 7.81 1z7tA7 ASN 70 HA 0.00 0.02 0.26 -0.75 4.76 4.29 1z7tA7 ASN 70 HB2 0.00 -0.04 0.03 -0.04 2.88 2.83 1z7tA7 ASN 70 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 1z7tA7 ASN 70 HD21 0.00 0.00 -0.30 -0.04 7.03 6.69 1z7tA7 ASN 70 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 1z7tA7 SER 71 H 0.00 0.15 -0.20 -0.55 8.46 7.86 1z7tA7 SER 71 HA 0.00 0.13 0.77 -0.75 4.49 4.63 1z7tA7 SER 71 HB2 0.00 0.02 -0.07 -0.04 3.95 3.86 1z7tA7 SER 71 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1z7tA7 THR 72 H 0.00 0.09 0.11 -0.55 8.28 7.94 1z7tA7 THR 72 HA 0.00 0.06 0.43 -0.75 4.39 4.13 1z7tA7 THR 72 HB 0.00 -0.01 0.08 -0.04 4.32 4.36 1z7tA7 THR 72 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 1z7tA7 GLN 73 H 0.00 0.32 0.10 -0.55 8.47 8.35 1z7tA7 GLN 73 HA 0.00 0.13 0.41 -0.75 4.36 4.15 1z7tA7 GLN 73 HB2 0.00 -0.01 0.04 -0.04 2.15 2.13 1z7tA7 GLN 73 HB3 0.00 0.13 -0.26 -0.04 2.02 1.86 1z7tA7 GLN 73 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 1z7tA7 GLN 73 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 1z7tA7 GLN 73 HE21 0.00 0.53 0.04 -0.04 6.97 7.49 1z7tA7 GLN 73 HE22 0.00 -0.01 0.10 -0.04 7.69 7.74