============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 45 1.000 0.747 6.566 -2.921 -99.200 -91.000 TRP 59 1.040 -7.858 -7.531 -1.187 -99.200 -91.000 TRP6 59 1.020 -5.757 -7.052 -0.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq8A20 MET 0 HA -0.04 -0.11 0.21 -0.75 4.52 3.83 1sq8A20 MET 0 HB2 -0.04 -0.14 0.05 -0.04 2.15 1.97 1sq8A20 MET 0 HB3 -0.04 -0.01 0.05 -0.04 2.03 1.98 1sq8A20 MET 0 HG2 -0.12 0.06 -0.01 -0.04 2.63 2.51 1sq8A20 MET 0 HG3 -0.11 0.13 -0.20 -0.04 2.56 2.34 1sq8A20 MET 0 HE3 -0.01 -0.03 -0.23 -0.04 2.10 1.78 1sq8A20 LEU 1 H -0.04 0.00 0.11 -0.55 8.37 7.89 1sq8A20 LEU 1 HA -0.06 0.21 0.51 -0.75 4.35 4.26 1sq8A20 LEU 1 HB2 -0.03 -0.23 0.03 -0.04 1.64 1.37 1sq8A20 LEU 1 HB3 -0.03 -0.06 0.20 -0.04 1.64 1.71 1sq8A20 LEU 1 HG -0.02 -0.01 0.11 -0.04 1.64 1.67 1sq8A20 LEU 1 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1sq8A20 LEU 1 HD23 -0.03 0.03 0.03 -0.04 0.89 0.88 1sq8A20 MET 2 H -0.05 0.11 0.22 -0.55 8.47 8.20 1sq8A20 MET 2 HA -0.09 0.26 0.53 -0.75 4.52 4.47 1sq8A20 MET 2 HB2 -0.03 -0.08 0.25 -0.04 2.15 2.25 1sq8A20 MET 2 HB3 -0.01 0.01 0.03 -0.04 2.03 2.02 1sq8A20 MET 2 HG2 -0.03 -0.01 -0.00 -0.04 2.63 2.55 1sq8A20 MET 2 HG3 -0.07 0.21 0.17 -0.04 2.56 2.82 1sq8A20 MET 2 HE3 -0.02 -0.05 0.12 -0.04 2.10 2.11 1sq8A20 GLY 3 H -0.01 0.10 0.01 -0.55 8.43 7.97 1sq8A20 GLY 3 HA2 0.02 0.10 0.33 -0.51 4.01 3.94 1sq8A20 GLY 3 HA3 0.01 0.26 0.31 -0.51 4.01 4.08 1sq8A20 GLU 4 H -0.02 0.02 -0.34 -0.55 8.60 7.71 1sq8A20 GLU 4 HA 0.01 0.04 0.47 -0.75 4.29 4.06 1sq8A20 GLU 4 HB2 -0.03 0.14 0.06 -0.04 2.09 2.22 1sq8A20 GLU 4 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.96 1sq8A20 GLU 4 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1sq8A20 GLU 4 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.32 1sq8A20 ARG 5 H -0.06 0.65 -0.18 -0.55 8.46 8.32 1sq8A20 ARG 5 HA -0.03 -0.04 0.32 -0.75 4.34 3.83 1sq8A20 ARG 5 HB2 -0.25 0.08 0.03 -0.04 1.90 1.71 1sq8A20 ARG 5 HB3 -0.17 0.15 0.21 -0.04 1.80 1.96 1sq8A20 ARG 5 HG2 -0.32 -0.05 -0.20 -0.04 1.67 1.05 1sq8A20 ARG 5 HG3 -0.79 -0.12 -0.03 -0.04 1.67 0.68 1sq8A20 ARG 5 HD2 -1.79 -0.06 -0.13 -0.04 3.22 1.20 1sq8A20 ARG 5 HD3 -1.01 -0.04 -0.07 -0.04 3.22 2.06 1sq8A20 ILE 6 H 0.03 0.65 -0.27 -0.55 8.25 8.11 1sq8A20 ILE 6 HA 0.18 0.02 0.45 -0.75 4.18 4.07 1sq8A20 ILE 6 HB 0.06 0.15 0.07 -0.04 1.89 2.13 1sq8A20 ILE 6 HG12 0.13 -0.09 -0.07 -0.04 1.49 1.42 1sq8A20 ILE 6 HG13 0.08 0.14 -0.03 -0.04 1.21 1.35 1sq8A20 ILE 6 HG23 0.08 -0.04 -0.17 -0.04 0.93 0.77 1sq8A20 ILE 6 HD13 0.06 -0.03 -0.21 -0.04 0.88 0.66 1sq8A20 ARG 7 H 0.05 0.59 -0.06 -0.55 8.46 8.48 1sq8A20 ARG 7 HA 0.05 -0.05 0.50 -0.75 4.34 4.09 1sq8A20 ARG 7 HB2 0.03 0.04 0.18 -0.04 1.90 2.11 1sq8A20 ARG 7 HB3 0.03 0.11 0.18 -0.04 1.80 2.08 1sq8A20 ARG 7 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.59 1sq8A20 ARG 7 HG3 0.03 -0.08 0.05 -0.04 1.67 1.63 1sq8A20 ARG 7 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1sq8A20 ARG 7 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 1sq8A20 ALA 8 H 0.06 0.78 -0.09 -0.55 8.40 8.60 1sq8A20 ALA 8 HA 0.06 -0.03 0.27 -0.75 4.34 3.89 1sq8A20 ALA 8 HB3 0.10 0.03 0.05 -0.04 1.41 1.55 1sq8A20 ARG 9 H 0.21 0.67 -0.10 -0.55 8.46 8.68 1sq8A20 ARG 9 HA 0.11 0.02 0.38 -0.75 4.34 4.10 1sq8A20 ARG 9 HB2 0.46 0.16 0.12 -0.04 1.90 2.60 1sq8A20 ARG 9 HB3 0.15 0.01 0.02 -0.04 1.80 1.94 1sq8A20 ARG 9 HG2 -0.27 -0.03 -0.04 -0.04 1.67 1.28 1sq8A20 ARG 9 HG3 -0.22 -0.06 -0.14 -0.04 1.67 1.20 1sq8A20 ARG 9 HD2 -0.04 0.02 -0.17 -0.04 3.22 2.98 1sq8A20 ARG 9 HD3 -0.07 -0.08 0.05 -0.04 3.22 3.07 1sq8A20 ARG 10 H 0.08 0.57 -0.18 -0.55 8.46 8.37 1sq8A20 ARG 10 HA 0.02 0.03 0.50 -0.75 4.34 4.14 1sq8A20 ARG 10 HB2 0.05 0.08 0.13 -0.04 1.90 2.12 1sq8A20 ARG 10 HB3 0.04 0.09 0.20 -0.04 1.80 2.08 1sq8A20 ARG 10 HG2 0.02 0.05 -0.08 -0.04 1.67 1.62 1sq8A20 ARG 10 HG3 0.01 -0.04 -0.05 -0.04 1.67 1.55 1sq8A20 ARG 10 HD2 0.01 -0.08 -0.49 -0.04 3.22 2.63 1sq8A20 ARG 10 HD3 0.02 0.00 -0.10 -0.04 3.22 3.10 1sq8A20 ILE 11 H 0.04 0.73 -0.02 -0.55 8.25 8.45 1sq8A20 ILE 11 HA 0.02 -0.05 0.47 -0.75 4.18 3.86 1sq8A20 ILE 11 HB 0.04 0.19 0.15 -0.04 1.89 2.22 1sq8A20 ILE 11 HG12 0.03 0.13 0.05 -0.04 1.49 1.66 1sq8A20 ILE 11 HG13 0.03 -0.06 -0.04 -0.04 1.21 1.09 1sq8A20 ILE 11 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1sq8A20 ILE 11 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 1sq8A20 GLN 12 H 0.04 0.51 -0.25 -0.55 8.47 8.22 1sq8A20 GLN 12 HA 0.02 -0.02 0.46 -0.75 4.36 4.07 1sq8A20 GLN 12 HB2 0.05 0.06 0.15 -0.04 2.15 2.36 1sq8A20 GLN 12 HB3 -0.00 0.18 0.13 -0.04 2.02 2.29 1sq8A20 GLN 12 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.40 1sq8A20 GLN 12 HG3 0.03 -0.06 0.03 -0.04 2.39 2.34 1sq8A20 GLN 12 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.91 1sq8A20 GLN 12 HE22 -0.14 -0.02 -0.03 -0.04 7.69 7.46 1sq8A20 LEU 13 H 0.01 0.42 -0.24 -0.55 8.37 8.01 1sq8A20 LEU 13 HA -0.01 0.08 0.72 -0.75 4.35 4.38 1sq8A20 LEU 13 HB2 -0.02 0.07 0.12 -0.04 1.64 1.77 1sq8A20 LEU 13 HB3 -0.01 0.02 0.15 -0.04 1.64 1.77 1sq8A20 LEU 13 HG -0.01 -0.11 0.05 -0.04 1.64 1.53 1sq8A20 LEU 13 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.94 1sq8A20 LEU 13 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 1sq8A20 GLY 14 H 0.01 0.16 -0.47 -0.55 8.43 7.58 1sq8A20 GLY 14 HA2 0.01 -0.02 0.36 -0.51 4.01 3.84 1sq8A20 GLY 14 HA3 0.00 -0.03 0.30 -0.51 4.01 3.77 1sq8A20 LEU 15 H 0.00 0.38 -0.15 -0.55 8.37 8.06 1sq8A20 LEU 15 HA -0.00 0.11 0.76 -0.75 4.35 4.46 1sq8A20 LEU 15 HB2 -0.01 -0.11 0.08 -0.04 1.64 1.57 1sq8A20 LEU 15 HB3 -0.00 0.24 -0.19 -0.04 1.64 1.64 1sq8A20 LEU 15 HG -0.00 0.01 -0.35 -0.04 1.64 1.26 1sq8A20 LEU 15 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.71 1sq8A20 LEU 15 HD23 -0.00 0.04 -0.05 -0.04 0.89 0.84 1sq8A20 ASN 16 H -0.00 0.10 0.11 -0.55 8.53 8.19 1sq8A20 ASN 16 HA 0.00 0.22 0.28 -0.75 4.76 4.51 1sq8A20 ASN 16 HB2 -0.00 -0.16 0.05 -0.04 2.88 2.72 1sq8A20 ASN 16 HB3 0.00 -0.06 0.12 -0.04 2.79 2.82 1sq8A20 ASN 16 HD21 -0.00 -0.06 0.03 -0.04 7.03 6.96 1sq8A20 ASN 16 HD22 -0.00 0.11 0.01 -0.04 7.74 7.82 1sq8A20 GLN 17 H 0.00 0.20 0.14 -0.55 8.47 8.28 1sq8A20 GLN 17 HA 0.00 0.17 0.45 -0.75 4.36 4.23 1sq8A20 GLN 17 HB2 0.00 -0.08 0.15 -0.04 2.15 2.17 1sq8A20 GLN 17 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1sq8A20 GLN 17 HG2 0.01 0.10 0.02 -0.04 2.40 2.49 1sq8A20 GLN 17 HG3 0.01 0.02 0.10 -0.04 2.39 2.47 1sq8A20 GLN 17 HE21 0.02 0.08 -0.07 -0.04 6.97 6.96 1sq8A20 GLN 17 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 1sq8A20 ALA 18 H -0.00 0.13 -0.06 -0.55 8.40 7.92 1sq8A20 ALA 18 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 1sq8A20 ALA 18 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 1sq8A20 GLU 19 H -0.01 0.03 -0.35 -0.55 8.60 7.72 1sq8A20 GLU 19 HA -0.02 0.08 0.36 -0.75 4.29 3.96 1sq8A20 GLU 19 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 1sq8A20 GLU 19 HB3 -0.01 0.11 -0.00 -0.04 1.99 2.05 1sq8A20 GLU 19 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1sq8A20 GLU 19 HG3 -0.01 -0.16 0.03 -0.04 2.34 2.17 1sq8A20 LEU 20 H -0.01 0.51 -0.13 -0.55 8.37 8.19 1sq8A20 LEU 20 HA -0.02 0.13 0.38 -0.75 4.35 4.08 1sq8A20 LEU 20 HB2 -0.01 0.08 0.00 -0.04 1.64 1.68 1sq8A20 LEU 20 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.64 1sq8A20 LEU 20 HG -0.03 -0.06 -0.25 -0.04 1.64 1.25 1sq8A20 LEU 20 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.80 1sq8A20 LEU 20 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 1sq8A20 ALA 21 H -0.03 0.58 -0.23 -0.55 8.40 8.18 1sq8A20 ALA 21 HA -0.11 -0.05 0.13 -0.75 4.34 3.55 1sq8A20 ALA 21 HB3 -0.05 0.00 -0.33 -0.04 1.41 0.99 1sq8A20 GLN 22 H -0.04 0.52 -0.15 -0.55 8.47 8.26 1sq8A20 GLN 22 HA -0.04 0.03 0.30 -0.75 4.36 3.89 1sq8A20 GLN 22 HB2 -0.02 0.10 0.18 -0.04 2.15 2.36 1sq8A20 GLN 22 HB3 -0.02 0.04 -0.00 -0.04 2.02 2.00 1sq8A20 GLN 22 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.33 1sq8A20 GLN 22 HG3 -0.02 0.01 0.06 -0.04 2.39 2.39 1sq8A20 GLN 22 HE21 -0.03 0.08 -0.03 -0.04 6.97 6.95 1sq8A20 GLN 22 HE22 -0.03 -0.15 0.01 -0.04 7.69 7.48 1sq8A20 LYS 23 H -0.03 0.49 -0.15 -0.55 8.42 8.17 1sq8A20 LYS 23 HA -0.03 0.05 0.47 -0.75 4.32 4.06 1sq8A20 LYS 23 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.83 1sq8A20 LYS 23 HB3 -0.02 0.10 0.13 -0.04 1.79 1.95 1sq8A20 LYS 23 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.31 1sq8A20 LYS 23 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.35 1sq8A20 LYS 23 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.52 1sq8A20 LYS 23 HD3 -0.03 0.15 -0.09 -0.04 1.68 1.67 1sq8A20 LYS 23 HE2 -0.02 -0.06 -0.17 -0.04 2.99 2.70 1sq8A20 LYS 23 HE3 -0.02 -0.08 -0.06 -0.04 2.99 2.79 1sq8A20 VAL 24 H -0.06 0.40 -0.25 -0.55 8.24 7.78 1sq8A20 VAL 24 HA -0.05 0.10 0.66 -0.75 4.13 4.08 1sq8A20 VAL 24 HB -0.17 -0.06 0.01 -0.04 2.12 1.85 1sq8A20 VAL 24 HG13 -0.14 -0.02 -0.30 -0.04 0.97 0.47 1sq8A20 VAL 24 HG23 -0.06 -0.03 -0.14 -0.04 0.95 0.68 1sq8A20 GLY 25 H -0.08 0.44 -0.03 -0.55 8.43 8.21 1sq8A20 GLY 25 HA2 -0.05 0.07 0.33 -0.51 4.01 3.85 1sq8A20 GLY 25 HA3 -0.05 0.09 0.74 -0.51 4.01 4.28 1sq8A20 VAL 26 H -0.17 0.43 0.10 -0.55 8.24 8.05 1sq8A20 VAL 26 HA -0.16 0.14 0.69 -0.75 4.13 4.05 1sq8A20 VAL 26 HB -0.48 -0.16 0.10 -0.04 2.12 1.54 1sq8A20 VAL 26 HG13 -1.07 0.02 -0.22 -0.04 0.97 -0.34 1sq8A20 VAL 26 HG23 -0.36 0.05 -0.13 -0.04 0.95 0.47 1sq8A20 ASP 27 H -0.08 0.08 0.10 -0.55 8.40 7.96 1sq8A20 ASP 27 HA -0.04 0.23 0.66 -0.75 4.63 4.73 1sq8A20 ASP 27 HB2 -0.00 -0.28 -0.00 -0.04 2.71 2.38 1sq8A20 ASP 27 HB3 -0.01 0.17 0.09 -0.04 2.70 2.91 1sq8A20 GLN 28 H -0.02 0.25 0.14 -0.55 8.47 8.29 1sq8A20 GLN 28 HA -0.02 0.15 0.37 -0.75 4.36 4.10 1sq8A20 GLN 28 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 1sq8A20 GLN 28 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1sq8A20 GLN 28 HG2 0.00 -0.01 -0.07 -0.04 2.40 2.27 1sq8A20 GLN 28 HG3 -0.00 -0.13 -0.12 -0.04 2.39 2.09 1sq8A20 GLN 28 HE21 0.00 -0.03 -0.13 -0.04 6.97 6.78 1sq8A20 GLN 28 HE22 0.00 0.08 -0.03 -0.04 7.69 7.70 1sq8A20 GLN 29 H 0.00 0.12 -0.15 -0.55 8.47 7.90 1sq8A20 GLN 29 HA 0.02 0.10 0.35 -0.75 4.36 4.07 1sq8A20 GLN 29 HB2 0.01 -0.00 0.08 -0.04 2.15 2.20 1sq8A20 GLN 29 HB3 0.03 0.06 -0.08 -0.04 2.02 1.99 1sq8A20 GLN 29 HG2 0.02 0.07 -0.01 -0.04 2.40 2.44 1sq8A20 GLN 29 HG3 0.02 0.01 0.02 -0.04 2.39 2.39 1sq8A20 GLN 29 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1sq8A20 GLN 29 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 1sq8A20 ALA 30 H 0.02 0.07 -0.36 -0.55 8.40 7.58 1sq8A20 ALA 30 HA 0.13 0.05 0.46 -0.75 4.34 4.22 1sq8A20 ALA 30 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 1sq8A20 ILE 31 H 0.01 0.30 -0.33 -0.55 8.25 7.69 1sq8A20 ILE 31 HA 0.06 0.10 0.49 -0.75 4.18 4.08 1sq8A20 ILE 31 HB 0.01 0.05 0.15 -0.04 1.89 2.06 1sq8A20 ILE 31 HG12 -0.04 0.07 0.01 -0.04 1.49 1.49 1sq8A20 ILE 31 HG13 -0.02 0.10 0.04 -0.04 1.21 1.29 1sq8A20 ILE 31 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 1sq8A20 ILE 31 HD13 -0.04 0.00 -0.17 -0.04 0.88 0.63 1sq8A20 GLU 32 H 0.03 0.49 -0.05 -0.55 8.60 8.52 1sq8A20 GLU 32 HA 0.02 0.06 0.40 -0.75 4.29 4.02 1sq8A20 GLU 32 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 1sq8A20 GLU 32 HB3 0.02 0.06 0.17 -0.04 1.99 2.20 1sq8A20 GLU 32 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.27 1sq8A20 GLU 32 HG3 0.02 0.00 -0.21 -0.04 2.34 2.11 1sq8A20 GLN 33 H 0.04 0.63 -0.06 -0.55 8.47 8.53 1sq8A20 GLN 33 HA 0.03 0.06 0.44 -0.75 4.36 4.13 1sq8A20 GLN 33 HB2 0.03 -0.02 -0.00 -0.04 2.15 2.11 1sq8A20 GLN 33 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1sq8A20 GLN 33 HG2 0.08 0.11 0.12 -0.04 2.40 2.68 1sq8A20 GLN 33 HG3 0.06 -0.03 -0.21 -0.04 2.39 2.17 1sq8A20 GLN 33 HE21 0.06 0.23 -0.50 -0.04 6.97 6.71 1sq8A20 GLN 33 HE22 0.05 -0.04 -0.16 -0.04 7.69 7.50 1sq8A20 LEU 34 H 0.07 0.39 -0.45 -0.55 8.37 7.83 1sq8A20 LEU 34 HA 0.05 -0.04 0.33 -0.75 4.35 3.92 1sq8A20 LEU 34 HB2 0.11 0.15 0.23 -0.04 1.64 2.08 1sq8A20 LEU 34 HB3 0.09 0.02 -0.06 -0.04 1.64 1.65 1sq8A20 LEU 34 HG 0.12 -0.10 0.02 -0.04 1.64 1.64 1sq8A20 LEU 34 HD13 0.31 -0.01 -0.09 -0.04 0.93 1.10 1sq8A20 LEU 34 HD23 0.04 0.00 0.00 -0.04 0.89 0.90 1sq8A20 GLU 35 H 0.04 0.47 -0.21 -0.55 8.60 8.36 1sq8A20 GLU 35 HA 0.03 0.11 0.49 -0.75 4.29 4.17 1sq8A20 GLU 35 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 1sq8A20 GLU 35 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.89 1sq8A20 GLU 35 HG2 0.03 0.06 0.07 -0.04 2.34 2.46 1sq8A20 GLU 35 HG3 0.04 0.08 0.01 -0.04 2.34 2.43 1sq8A20 ASN 36 H 0.02 0.39 -0.17 -0.55 8.53 8.22 1sq8A20 ASN 36 HA 0.01 0.11 0.65 -0.75 4.76 4.77 1sq8A20 ASN 36 HB2 0.01 -0.01 0.13 -0.04 2.88 2.96 1sq8A20 ASN 36 HB3 0.01 0.00 0.09 -0.04 2.79 2.85 1sq8A20 ASN 36 HD21 0.01 0.01 -0.03 -0.04 7.03 6.99 1sq8A20 ASN 36 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 1sq8A20 GLY 37 H 0.02 0.24 -0.46 -0.55 8.43 7.68 1sq8A20 GLY 37 HA2 0.00 0.10 0.30 -0.51 4.01 3.90 1sq8A20 GLY 37 HA3 -0.00 0.09 0.70 -0.51 4.01 4.29 1sq8A20 LYS 38 H 0.01 0.45 0.02 -0.55 8.42 8.35 1sq8A20 LYS 38 HA -0.00 0.07 0.11 -0.75 4.32 3.74 1sq8A20 LYS 38 HB2 0.01 0.04 0.11 -0.04 1.87 2.00 1sq8A20 LYS 38 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.65 1sq8A20 LYS 38 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 1sq8A20 LYS 38 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 1sq8A20 LYS 38 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1sq8A20 LYS 38 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.60 1sq8A20 LYS 38 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1sq8A20 LYS 38 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1sq8A20 ALA 39 H 0.01 0.17 -0.58 -0.55 8.40 7.46 1sq8A20 ALA 39 HA -0.03 0.09 0.66 -0.75 4.34 4.30 1sq8A20 ALA 39 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.27 1sq8A20 LYS 40 H -0.03 0.12 -0.12 -0.55 8.42 7.83 1sq8A20 LYS 40 HA -0.03 0.16 0.53 -0.75 4.32 4.23 1sq8A20 LYS 40 HB2 -0.02 0.05 0.08 -0.04 1.87 1.94 1sq8A20 LYS 40 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.75 1sq8A20 LYS 40 HG2 -0.02 0.04 0.06 -0.04 1.46 1.49 1sq8A20 LYS 40 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1sq8A20 LYS 40 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.51 1sq8A20 LYS 40 HD3 -0.03 0.03 -0.31 -0.04 1.68 1.33 1sq8A20 LYS 40 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.95 1sq8A20 LYS 40 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1sq8A20 ARG 41 H -0.05 0.11 -0.05 -0.55 8.46 7.92 1sq8A20 ARG 41 HA -0.07 0.25 0.74 -0.75 4.34 4.50 1sq8A20 ARG 41 HB2 -0.04 0.05 0.00 -0.04 1.90 1.87 1sq8A20 ARG 41 HB3 -0.05 -0.05 0.13 -0.04 1.80 1.79 1sq8A20 ARG 41 HG2 -0.08 0.04 -0.22 -0.04 1.67 1.37 1sq8A20 ARG 41 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.56 1sq8A20 ARG 41 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1sq8A20 ARG 41 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.10 1sq8A20 PRO 42 HA -0.29 0.09 0.50 -0.51 4.44 4.22 1sq8A20 PRO 42 HB2 -2.05 -0.14 -0.08 -0.04 2.28 -0.03 1sq8A20 PRO 42 HB3 -0.56 0.08 0.03 -0.04 2.02 1.53 1sq8A20 PRO 42 HG2 -0.47 -0.11 -0.03 -0.04 2.03 1.39 1sq8A20 PRO 42 HG3 -0.22 0.14 -0.04 -0.04 2.03 1.87 1sq8A20 PRO 42 HD2 -0.13 0.13 0.08 -0.04 3.68 3.72 1sq8A20 PRO 42 HD3 -0.13 0.36 -0.35 -0.04 3.65 3.49 1sq8A20 ARG 43 H -0.28 0.17 0.15 -0.55 8.46 7.95 1sq8A20 ARG 43 HA -0.10 0.13 0.32 -0.75 4.34 3.94 1sq8A20 ARG 43 HB2 -0.01 0.06 0.12 -0.04 1.90 2.02 1sq8A20 ARG 43 HB3 -0.06 0.02 0.15 -0.04 1.80 1.87 1sq8A20 ARG 43 HG2 0.07 0.02 0.02 -0.04 1.67 1.74 1sq8A20 ARG 43 HG3 0.06 -0.13 0.00 -0.04 1.67 1.56 1sq8A20 ARG 43 HD2 0.12 0.03 -0.50 -0.04 3.22 2.83 1sq8A20 ARG 43 HD3 0.07 0.03 -0.06 -0.04 3.22 3.22 1sq8A20 PHE 44 H -0.82 0.00 -0.56 -0.55 8.34 6.42 1sq8A20 PHE 44 HA 0.01 0.22 0.68 -0.75 4.62 4.78 1sq8A20 PHE 44 HB2 0.01 0.02 0.04 -0.04 3.15 3.18 1sq8A20 PHE 44 HB3 0.01 0.07 -0.09 -0.04 3.06 3.01 1sq8A20 PHE 44 HD2 0.01 -0.04 -0.26 -0.04 7.28 6.95 1sq8A20 PHE 44 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 1sq8A20 PHE 44 HZ 0.01 0.07 -0.09 -0.04 7.32 7.27 1sq8A20 LEU 45 H -0.17 0.54 -0.21 -0.55 8.37 7.99 1sq8A20 LEU 45 HA 0.08 -0.01 0.19 -0.75 4.35 3.85 1sq8A20 LEU 45 HB2 -0.13 0.11 0.11 -0.04 1.64 1.69 1sq8A20 LEU 45 HB3 -0.03 0.04 0.09 -0.04 1.64 1.70 1sq8A20 LEU 45 HG 0.03 -0.09 -0.13 -0.04 1.64 1.41 1sq8A20 LEU 45 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 1sq8A20 LEU 45 HD23 -0.02 0.02 0.04 -0.04 0.89 0.88 1sq8A20 PRO 46 HA 0.06 -0.00 0.50 -0.51 4.44 4.48 1sq8A20 PRO 46 HB2 0.04 0.08 0.01 -0.04 2.28 2.37 1sq8A20 PRO 46 HB3 0.04 -0.03 0.11 -0.04 2.02 2.09 1sq8A20 PRO 46 HG2 0.05 0.08 -0.00 -0.04 2.03 2.11 1sq8A20 PRO 46 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 1sq8A20 PRO 46 HD2 0.04 0.09 -0.29 -0.04 3.68 3.49 1sq8A20 PRO 46 HD3 0.02 0.11 0.05 -0.04 3.65 3.79 1sq8A20 GLU 47 H 0.13 0.45 -0.17 -0.55 8.60 8.46 1sq8A20 GLU 47 HA 0.05 0.07 0.49 -0.75 4.29 4.14 1sq8A20 GLU 47 HB2 0.15 0.07 0.16 -0.04 2.09 2.43 1sq8A20 GLU 47 HB3 0.04 0.13 0.03 -0.04 1.99 2.15 1sq8A20 GLU 47 HG2 0.07 -0.10 0.04 -0.04 2.34 2.31 1sq8A20 GLU 47 HG3 0.07 0.01 0.05 -0.04 2.34 2.44 1sq8A20 LEU 48 H 0.23 0.41 -0.16 -0.55 8.37 8.31 1sq8A20 LEU 48 HA 0.03 0.09 0.38 -0.75 4.35 4.09 1sq8A20 LEU 48 HB2 0.20 -0.06 -0.06 -0.04 1.64 1.68 1sq8A20 LEU 48 HB3 0.30 0.06 -0.02 -0.04 1.64 1.94 1sq8A20 LEU 48 HG 0.05 0.02 -0.07 -0.04 1.64 1.60 1sq8A20 LEU 48 HD13 0.07 -0.02 -0.14 -0.04 0.93 0.80 1sq8A20 LEU 48 HD23 0.15 0.01 -0.26 -0.04 0.89 0.75 1sq8A20 ALA 49 H 0.12 0.54 -0.13 -0.55 8.40 8.37 1sq8A20 ALA 49 HA 0.08 0.03 0.35 -0.75 4.34 4.05 1sq8A20 ALA 49 HB3 0.09 -0.01 -0.15 -0.04 1.41 1.30 1sq8A20 ARG 50 H 0.04 0.61 -0.07 -0.55 8.46 8.49 1sq8A20 ARG 50 HA -0.01 -0.00 0.41 -0.75 4.34 3.99 1sq8A20 ARG 50 HB2 0.02 -0.03 0.19 -0.04 1.90 2.03 1sq8A20 ARG 50 HB3 0.02 0.09 0.22 -0.04 1.80 2.09 1sq8A20 ARG 50 HG2 -0.00 0.05 -0.11 -0.04 1.67 1.57 1sq8A20 ARG 50 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.61 1sq8A20 ARG 50 HD2 0.01 -0.06 0.00 -0.04 3.22 3.13 1sq8A20 ARG 50 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1sq8A20 ALA 51 H 0.01 0.58 -0.15 -0.55 8.40 8.30 1sq8A20 ALA 51 HA -0.01 0.03 0.43 -0.75 4.34 4.03 1sq8A20 ALA 51 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 1sq8A20 LEU 52 H 0.01 0.49 -0.22 -0.55 8.37 8.10 1sq8A20 LEU 52 HA -0.02 0.02 0.53 -0.75 4.35 4.13 1sq8A20 LEU 52 HB2 0.04 0.07 0.06 -0.04 1.64 1.77 1sq8A20 LEU 52 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 1sq8A20 LEU 52 HG 0.00 -0.01 -0.16 -0.04 1.64 1.43 1sq8A20 LEU 52 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1sq8A20 LEU 52 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1sq8A20 GLY 53 H -0.05 0.47 -0.06 -0.55 8.43 8.25 1sq8A20 GLY 53 HA2 -0.07 0.07 0.29 -0.51 4.01 3.79 1sq8A20 GLY 53 HA3 -0.10 0.09 0.68 -0.51 4.01 4.17 1sq8A20 VAL 54 H -0.08 0.60 0.16 -0.55 8.24 8.37 1sq8A20 VAL 54 HA -0.24 0.11 0.42 -0.75 4.13 3.67 1sq8A20 VAL 54 HB -0.52 -0.16 0.12 -0.04 2.12 1.52 1sq8A20 VAL 54 HG13 -1.07 0.05 -0.25 -0.04 0.97 -0.35 1sq8A20 VAL 54 HG23 0.10 0.05 -0.15 -0.04 0.95 0.91 1sq8A20 ALA 55 H 0.01 0.12 0.13 -0.55 8.40 8.11 1sq8A20 ALA 55 HA 0.04 0.22 0.75 -0.75 4.34 4.60 1sq8A20 ALA 55 HB3 0.08 -0.02 0.10 -0.04 1.41 1.53 1sq8A20 VAL 56 H 0.07 0.22 0.15 -0.55 8.24 8.13 1sq8A20 VAL 56 HA 0.10 0.14 0.48 -0.75 4.13 4.10 1sq8A20 VAL 56 HB 0.05 -0.02 0.13 -0.04 2.12 2.24 1sq8A20 VAL 56 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1sq8A20 VAL 56 HG23 0.05 0.04 -0.07 -0.04 0.95 0.93 1sq8A20 ASP 57 H 0.08 0.11 -0.13 -0.55 8.40 7.91 1sq8A20 ASP 57 HA 0.05 0.13 0.36 -0.75 4.63 4.41 1sq8A20 ASP 57 HB2 0.06 0.03 0.09 -0.04 2.71 2.84 1sq8A20 ASP 57 HB3 0.10 -0.01 0.04 -0.04 2.70 2.79 1sq8A20 TRP 58 H 0.27 0.07 -0.33 -0.55 7.97 7.43 1sq8A20 TRP 58 HA 0.00 -0.20 0.52 -0.75 4.62 4.19 1sq8A20 TRP 58 HB2 0.01 -0.06 0.14 -0.04 3.23 3.27 1sq8A20 TRP 58 HB3 0.01 0.13 0.13 -0.04 3.23 3.46 1sq8A20 TRP 58 HD1 0.00 -0.08 0.06 -0.04 7.22 7.17 1sq8A20 TRP 58 HE1 0.00 0.13 -0.07 -0.04 10.20 10.23 1sq8A20 TRP 58 HE3 0.01 0.00 -0.36 -0.04 7.59 7.20 1sq8A20 TRP 58 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.37 1sq8A20 TRP 58 HZ3 0.01 0.02 -0.18 -0.04 7.13 6.94 1sq8A20 TRP 58 HH2 0.01 0.04 -0.03 -0.04 7.19 7.16 1sq8A20 LEU 59 H 0.32 0.38 -0.18 -0.55 8.37 8.34 1sq8A20 LEU 59 HA 0.10 0.08 0.39 -0.75 4.35 4.17 1sq8A20 LEU 59 HB2 0.16 -0.05 0.17 -0.04 1.64 1.88 1sq8A20 LEU 59 HB3 0.10 0.02 -0.03 -0.04 1.64 1.69 1sq8A20 LEU 59 HG 0.32 -0.00 -0.10 -0.04 1.64 1.81 1sq8A20 LEU 59 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.92 1sq8A20 LEU 59 HD23 0.32 0.02 -0.10 -0.04 0.89 1.09 1sq8A20 LEU 60 H 0.04 0.53 -0.15 -0.55 8.37 8.24 1sq8A20 LEU 60 HA -0.03 0.02 0.39 -0.75 4.35 3.98 1sq8A20 LEU 60 HB2 0.00 -0.02 0.17 -0.04 1.64 1.76 1sq8A20 LEU 60 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.55 1sq8A20 LEU 60 HG 0.02 0.04 0.03 -0.04 1.64 1.69 1sq8A20 LEU 60 HD13 0.01 -0.05 -0.10 -0.04 0.93 0.74 1sq8A20 LEU 60 HD23 -0.01 0.00 0.01 -0.04 0.89 0.84 1sq8A20 ASN 61 H -0.06 0.46 -0.03 -0.55 8.53 8.35 1sq8A20 ASN 61 HA -0.10 0.13 0.54 -0.75 4.76 4.59 1sq8A20 ASN 61 HB2 -0.05 -0.07 0.01 -0.04 2.88 2.73 1sq8A20 ASN 61 HB3 -0.06 -0.01 -0.06 -0.04 2.79 2.62 1sq8A20 ASN 61 HD21 0.01 -0.04 0.03 -0.04 7.03 6.98 1sq8A20 ASN 61 HD22 -0.00 -0.07 -0.00 -0.04 7.74 7.62 1sq8A20 GLY 62 H -0.25 0.03 0.20 -0.55 8.43 7.86 1sq8A20 GLY 62 HA2 -1.28 0.00 0.41 -0.51 4.01 2.63 1sq8A20 GLY 62 HA3 -0.55 0.20 0.68 -0.51 4.01 3.83 1sq8A20 ALA 63 H -0.00 -0.05 0.05 -0.55 8.40 7.85 1sq8A20 ALA 63 HA 0.06 0.06 0.08 -0.75 4.34 3.79 1sq8A20 ALA 63 HB3 0.28 -0.00 0.05 -0.04 1.41 1.70