============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 5 1.000 29.397 -3.969 -3.946 -99.200 -91.000 PHE 25 1.000 15.432 0.284 6.511 -99.200 -91.000 TYR 26 0.840 14.612 -1.432 14.938 -99.200 -91.000 HIS 29 0.900 10.733 -6.933 5.111 -99.200 -91.000 PHE 36 1.000 23.119 -9.319 4.990 -99.200 -91.000 PHE 40 1.000 27.530 -2.235 10.761 -99.200 -91.000 PHE 50 1.000 16.647 18.977 4.227 -99.200 -91.000 TRP 59 1.040 25.846 -6.848 -0.213 -99.200 -91.000 TRP6 59 1.020 23.931 -8.246 -0.203 -99.200 -91.000 PHE 65 1.000 24.010 -3.557 -4.268 -99.200 -91.000 TRP 68 1.040 19.032 -7.727 -1.291 -99.200 -91.000 TRP6 68 1.020 19.310 -5.409 -0.937 -99.200 -91.000 PHE 74 1.000 15.826 -3.913 -3.893 -99.200 -91.000 HIS 78 0.900 11.857 0.101 -3.203 -99.200 -91.000 HIS 80 0.900 8.023 -3.292 6.841 -99.200 -91.000 TYR 91 0.840 30.633 3.413 -0.337 -99.200 -91.000 TYR 95 0.840 42.112 -3.052 7.619 -99.200 -91.000 TYR 97 0.840 40.801 -5.856 14.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbwA1 GLU -1 HA 0.02 -0.05 0.24 -0.75 4.29 3.74 1xbwA1 GLU -1 HB2 0.01 -0.01 -0.07 -0.04 2.09 1.97 1xbwA1 GLU -1 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1xbwA1 GLU -1 HG2 -0.00 0.02 0.09 -0.04 2.34 2.41 1xbwA1 GLU -1 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1xbwA1 THR 0 H -0.00 0.24 0.12 -0.55 8.28 8.09 1xbwA1 THR 0 HA 0.03 0.10 0.89 -0.75 4.39 4.66 1xbwA1 THR 0 HB -0.05 -0.08 0.01 -0.04 4.32 4.16 1xbwA1 THR 0 HG23 -0.01 0.00 -0.22 -0.04 1.22 0.96 1xbwA1 MET 1 H -0.01 0.09 -0.12 -0.55 8.47 7.88 1xbwA1 MET 1 HA -0.02 -0.01 0.25 -0.75 4.52 3.99 1xbwA1 MET 1 HB2 -0.05 0.21 0.01 -0.04 2.15 2.28 1xbwA1 MET 1 HB3 -0.05 -0.05 0.10 -0.04 2.03 1.98 1xbwA1 MET 1 HG2 -0.12 -0.03 -0.10 -0.04 2.63 2.34 1xbwA1 MET 1 HG3 -0.09 0.01 -0.27 -0.04 2.56 2.16 1xbwA1 MET 1 HE3 -0.14 0.01 -0.09 -0.04 2.10 1.83 1xbwA1 LYS 2 H 0.12 0.26 0.15 -0.55 8.42 8.39 1xbwA1 LYS 2 HA 0.08 0.32 0.86 -0.75 4.32 4.82 1xbwA1 LYS 2 HB2 0.13 0.10 -0.16 -0.04 1.87 1.90 1xbwA1 LYS 2 HB3 0.12 -0.09 0.00 -0.04 1.79 1.77 1xbwA1 LYS 2 HG2 0.05 0.02 -0.44 -0.04 1.46 1.05 1xbwA1 LYS 2 HG3 0.06 0.03 -0.09 -0.04 1.46 1.42 1xbwA1 LYS 2 HD2 0.06 -0.08 -0.01 -0.04 1.69 1.62 1xbwA1 LYS 2 HD3 0.06 0.11 0.02 -0.04 1.68 1.83 1xbwA1 LYS 2 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.88 1xbwA1 LYS 2 HE3 0.02 0.13 -0.14 -0.04 2.99 2.96 1xbwA1 PHE 3 H 0.27 0.46 0.12 -0.55 8.34 8.64 1xbwA1 PHE 3 HA 0.10 0.27 1.02 -0.75 4.62 5.25 1xbwA1 PHE 3 HB2 0.10 -0.04 -0.35 -0.04 3.15 2.82 1xbwA1 PHE 3 HB3 0.20 -0.10 -0.27 -0.04 3.06 2.85 1xbwA1 PHE 3 HD2 0.10 -0.02 -0.18 -0.04 7.28 7.15 1xbwA1 PHE 3 HE2 -0.46 -0.01 -0.10 -0.04 7.38 6.77 1xbwA1 PHE 3 HZ -0.17 0.00 -0.02 -0.04 7.32 7.09 1xbwA1 MET 4 H -0.53 0.58 0.25 -0.55 8.47 8.23 1xbwA1 MET 4 HA 0.03 0.36 1.21 -0.75 4.52 5.36 1xbwA1 MET 4 HB2 -0.08 -0.02 -0.17 -0.04 2.15 1.84 1xbwA1 MET 4 HB3 -0.09 -0.07 -0.06 -0.04 2.03 1.77 1xbwA1 MET 4 HG2 -0.00 0.01 -0.32 -0.04 2.63 2.28 1xbwA1 MET 4 HG3 -0.03 0.07 -0.11 -0.04 2.56 2.46 1xbwA1 MET 4 HE3 -0.05 -0.00 -0.17 -0.04 2.10 1.84 1xbwA1 ALA 5 H 0.10 0.77 0.45 -0.55 8.40 9.17 1xbwA1 ALA 5 HA -0.23 0.22 1.12 -0.75 4.34 4.70 1xbwA1 ALA 5 HB3 -0.32 -0.01 0.05 -0.04 1.41 1.08 1xbwA1 GLU 6 H 0.08 0.72 0.38 -0.55 8.60 9.22 1xbwA1 GLU 6 HA 0.15 0.36 1.08 -0.75 4.29 5.13 1xbwA1 GLU 6 HB2 0.23 -0.01 -0.20 -0.04 2.09 2.07 1xbwA1 GLU 6 HB3 0.24 -0.03 0.06 -0.04 1.99 2.21 1xbwA1 GLU 6 HG2 0.11 0.01 -0.58 -0.04 2.34 1.85 1xbwA1 GLU 6 HG3 0.09 -0.03 -0.21 -0.04 2.34 2.15 1xbwA1 ASN 7 H 0.17 0.57 0.29 -0.55 8.53 9.01 1xbwA1 ASN 7 HA 0.18 0.21 0.94 -0.75 4.76 5.34 1xbwA1 ASN 7 HB2 0.20 -0.05 0.27 -0.04 2.88 3.26 1xbwA1 ASN 7 HB3 0.19 0.03 0.02 -0.04 2.79 3.00 1xbwA1 ASN 7 HD21 0.73 0.00 -0.07 -0.04 7.03 7.65 1xbwA1 ASN 7 HD22 0.45 0.01 0.01 -0.04 7.74 8.17 1xbwA1 ARG 8 H 0.09 0.86 0.31 -0.55 8.46 9.17 1xbwA1 ARG 8 HA 0.05 0.15 0.98 -0.75 4.34 4.77 1xbwA1 ARG 8 HB2 0.06 -0.02 -0.07 -0.04 1.90 1.84 1xbwA1 ARG 8 HB3 0.05 -0.05 0.10 -0.04 1.80 1.86 1xbwA1 ARG 8 HG2 0.03 -0.01 -0.34 -0.04 1.67 1.30 1xbwA1 ARG 8 HG3 0.04 -0.00 -0.12 -0.04 1.67 1.54 1xbwA1 ARG 8 HD2 0.03 -0.01 -0.13 -0.04 3.22 3.06 1xbwA1 ARG 8 HD3 0.05 0.00 -0.12 -0.04 3.22 3.11 1xbwA1 LEU 9 H 0.04 0.83 0.37 -0.55 8.37 9.07 1xbwA1 LEU 9 HA 0.04 0.28 1.03 -0.75 4.35 4.94 1xbwA1 LEU 9 HB2 0.04 -0.09 0.18 -0.04 1.64 1.74 1xbwA1 LEU 9 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 1xbwA1 LEU 9 HG 0.07 0.05 -0.19 -0.04 1.64 1.52 1xbwA1 LEU 9 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 1xbwA1 LEU 9 HD23 0.08 0.02 -0.13 -0.04 0.89 0.82 1xbwA1 THR 10 H -0.00 0.44 0.19 -0.55 8.28 8.36 1xbwA1 THR 10 HA -0.00 0.21 0.92 -0.75 4.39 4.76 1xbwA1 THR 10 HB -0.10 -0.14 0.22 -0.04 4.32 4.27 1xbwA1 THR 10 HG23 -0.31 0.01 -0.08 -0.04 1.22 0.80 1xbwA1 LEU 11 H 0.07 0.80 0.31 -0.55 8.37 9.01 1xbwA1 LEU 11 HA 0.07 0.27 1.12 -0.75 4.35 5.05 1xbwA1 LEU 11 HB2 0.08 -0.10 -0.15 -0.04 1.64 1.42 1xbwA1 LEU 11 HB3 0.06 -0.00 -0.07 -0.04 1.64 1.59 1xbwA1 LEU 11 HG 0.05 0.06 -0.37 -0.04 1.64 1.34 1xbwA1 LEU 11 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.70 1xbwA1 LEU 11 HD23 0.05 0.02 -0.32 -0.04 0.89 0.60 1xbwA1 THR 12 H 0.09 0.34 0.23 -0.55 8.28 8.39 1xbwA1 THR 12 HA 0.18 0.09 0.55 -0.75 4.39 4.46 1xbwA1 THR 12 HB 0.05 -0.08 0.13 -0.04 4.32 4.37 1xbwA1 THR 12 HG23 0.03 0.05 -0.01 -0.04 1.22 1.25 1xbwA1 LYS 13 H -0.01 0.26 0.21 -0.55 8.42 8.32 1xbwA1 LYS 13 HA 0.04 -0.10 0.28 -0.75 4.32 3.78 1xbwA1 LYS 13 HB2 -0.08 0.09 -0.27 -0.04 1.87 1.57 1xbwA1 LYS 13 HB3 -0.06 0.03 0.07 -0.04 1.79 1.79 1xbwA1 LYS 13 HG2 -0.04 0.22 -0.12 -0.04 1.46 1.48 1xbwA1 LYS 13 HG3 -0.01 -0.04 -0.25 -0.04 1.46 1.12 1xbwA1 LYS 13 HD2 0.02 -0.24 -0.15 -0.04 1.69 1.28 1xbwA1 LYS 13 HD3 0.00 0.01 -0.54 -0.04 1.68 1.11 1xbwA1 LYS 13 HE2 -0.01 0.16 0.01 -0.04 2.99 3.11 1xbwA1 LYS 13 HE3 0.00 -0.08 -0.04 -0.04 2.99 2.83 1xbwA1 GLY 14 H 0.02 0.05 0.13 -0.55 8.43 8.09 1xbwA1 GLY 14 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1xbwA1 GLY 14 HA3 0.01 0.28 0.79 -0.51 4.01 4.57 1xbwA1 THR 15 H 0.03 0.47 -0.15 -0.55 8.28 8.08 1xbwA1 THR 15 HA 0.02 0.19 0.68 -0.75 4.39 4.52 1xbwA1 THR 15 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 1xbwA1 THR 15 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 1xbwA1 ALA 16 H 0.03 0.05 -0.22 -0.55 8.40 7.71 1xbwA1 ALA 16 HA 0.04 0.09 0.29 -0.75 4.34 4.01 1xbwA1 ALA 16 HB3 0.04 0.02 0.01 -0.04 1.41 1.43 1xbwA1 LYS 17 H 0.03 0.16 -0.18 -0.55 8.42 7.87 1xbwA1 LYS 17 HA 0.04 0.08 0.39 -0.75 4.32 4.09 1xbwA1 LYS 17 HB2 0.03 0.01 0.07 -0.04 1.87 1.95 1xbwA1 LYS 17 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 1xbwA1 LYS 17 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.43 1xbwA1 LYS 17 HG3 0.04 0.03 -0.02 -0.04 1.46 1.46 1xbwA1 LYS 17 HD2 0.02 0.02 -0.10 -0.04 1.69 1.59 1xbwA1 LYS 17 HD3 0.01 0.07 -0.66 -0.04 1.68 1.06 1xbwA1 LYS 17 HE2 0.00 0.04 -0.10 -0.04 2.99 2.89 1xbwA1 LYS 17 HE3 -0.01 -0.07 -0.15 -0.04 2.99 2.72 1xbwA1 ASP 18 H 0.01 0.14 -0.15 -0.55 8.40 7.86 1xbwA1 ASP 18 HA -0.03 0.05 0.38 -0.75 4.63 4.28 1xbwA1 ASP 18 HB2 0.00 0.08 0.09 -0.04 2.71 2.84 1xbwA1 ASP 18 HB3 -0.02 0.05 0.00 -0.04 2.70 2.70 1xbwA1 ILE 19 H 0.03 0.31 -0.28 -0.55 8.25 7.76 1xbwA1 ILE 19 HA 0.04 0.09 0.44 -0.75 4.18 3.99 1xbwA1 ILE 19 HB 0.08 0.06 0.08 -0.04 1.89 2.06 1xbwA1 ILE 19 HG12 0.03 0.09 0.02 -0.04 1.49 1.58 1xbwA1 ILE 19 HG13 0.05 -0.09 -0.10 -0.04 1.21 1.04 1xbwA1 ILE 19 HG23 0.20 -0.00 -0.16 -0.04 0.93 0.92 1xbwA1 ILE 19 HD13 0.03 0.00 0.01 -0.04 0.88 0.89 1xbwA1 ILE 20 H 0.06 0.51 -0.07 -0.55 8.25 8.20 1xbwA1 ILE 20 HA 0.21 0.03 0.33 -0.75 4.18 3.99 1xbwA1 ILE 20 HB 0.06 0.08 0.15 -0.04 1.89 2.14 1xbwA1 ILE 20 HG12 0.04 -0.03 -0.08 -0.04 1.49 1.38 1xbwA1 ILE 20 HG13 0.06 0.13 0.06 -0.04 1.21 1.42 1xbwA1 ILE 20 HG23 0.20 -0.01 -0.16 -0.04 0.93 0.92 1xbwA1 ILE 20 HD13 0.06 -0.03 -0.18 -0.04 0.88 0.68 1xbwA1 GLU 21 H -0.13 0.56 -0.12 -0.55 8.60 8.37 1xbwA1 GLU 21 HA -1.84 -0.01 0.37 -0.75 4.29 2.06 1xbwA1 GLU 21 HB2 -0.17 0.11 0.11 -0.04 2.09 2.10 1xbwA1 GLU 21 HB3 -0.24 0.02 -0.05 -0.04 1.99 1.67 1xbwA1 GLU 21 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.24 1xbwA1 GLU 21 HG3 -0.23 -0.03 0.06 -0.04 2.34 2.10 1xbwA1 ARG 22 H -0.08 0.34 -0.67 -0.55 8.46 7.49 1xbwA1 ARG 22 HA -0.06 -0.00 0.38 -0.75 4.34 3.91 1xbwA1 ARG 22 HB2 -0.09 0.08 0.20 -0.04 1.90 2.05 1xbwA1 ARG 22 HB3 -0.27 0.02 0.01 -0.04 1.80 1.51 1xbwA1 ARG 22 HG2 -0.35 -0.01 -0.06 -0.04 1.67 1.22 1xbwA1 ARG 22 HG3 -0.30 -0.05 0.06 -0.04 1.67 1.34 1xbwA1 ARG 22 HD2 -0.20 -0.14 0.06 -0.04 3.22 2.90 1xbwA1 ARG 22 HD3 -0.30 0.19 0.11 -0.04 3.22 3.18 1xbwA1 PHE 23 H 0.14 0.62 -0.46 -0.55 8.34 8.09 1xbwA1 PHE 23 HA 0.13 0.25 0.80 -0.75 4.62 5.04 1xbwA1 PHE 23 HB2 0.12 0.13 0.07 -0.04 3.15 3.43 1xbwA1 PHE 23 HB3 0.13 -0.10 0.07 -0.04 3.06 3.13 1xbwA1 PHE 23 HD2 0.09 0.06 -0.02 -0.04 7.28 7.37 1xbwA1 PHE 23 HE2 0.10 -0.03 -0.10 -0.04 7.38 7.30 1xbwA1 PHE 23 HZ 0.06 -0.03 -0.08 -0.04 7.32 7.24 1xbwA1 TYR 24 H 0.03 0.52 -0.23 -0.55 8.29 8.07 1xbwA1 TYR 24 HA 0.05 0.04 0.47 -0.75 4.56 4.37 1xbwA1 TYR 24 HB2 0.03 0.10 0.08 -0.04 3.06 3.23 1xbwA1 TYR 24 HB3 0.02 -0.07 0.10 -0.04 2.98 2.99 1xbwA1 TYR 24 HD2 0.07 -0.03 -0.13 -0.04 7.15 7.02 1xbwA1 TYR 24 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.78 1xbwA1 THR 25 H 0.02 0.28 -0.47 -0.55 8.28 7.56 1xbwA1 THR 25 HA -0.13 0.06 0.74 -0.75 4.39 4.30 1xbwA1 THR 25 HB -0.46 -0.07 0.06 -0.04 4.32 3.81 1xbwA1 THR 25 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.07 1xbwA1 ARG 26 H -0.10 0.18 -0.03 -0.55 8.46 7.97 1xbwA1 ARG 26 HA 0.03 0.30 0.54 -0.75 4.34 4.45 1xbwA1 ARG 26 HB2 -0.05 -0.14 0.12 -0.04 1.90 1.80 1xbwA1 ARG 26 HB3 0.03 0.18 0.03 -0.04 1.80 2.00 1xbwA1 ARG 26 HG2 -0.05 0.08 0.09 -0.04 1.67 1.75 1xbwA1 ARG 26 HG3 -0.07 -0.23 0.00 -0.04 1.67 1.33 1xbwA1 ARG 26 HD2 -0.06 -0.06 -0.01 -0.04 3.22 3.05 1xbwA1 ARG 26 HD3 -0.00 0.13 0.00 -0.04 3.22 3.31 1xbwA1 HIS 27 H -0.41 0.09 -0.34 -0.55 8.41 7.21 1xbwA1 HIS 27 HA -0.04 0.03 0.24 -0.75 4.63 4.11 1xbwA1 HIS 27 HB2 0.05 0.22 -0.06 -0.04 3.26 3.42 1xbwA1 HIS 27 HB3 0.00 -0.05 0.13 -0.04 3.20 3.25 1xbwA1 HIS 27 HD2 -0.04 -0.01 -0.14 -0.04 6.97 6.74 1xbwA1 HIS 27 HE1 -0.60 -0.02 -0.01 -0.04 7.75 7.07 1xbwA1 GLY 28 H -0.03 -0.00 -0.33 -0.55 8.43 7.53 1xbwA1 GLY 28 HA2 -0.02 -0.01 0.24 -0.51 4.01 3.72 1xbwA1 GLY 28 HA3 0.03 0.19 0.53 -0.51 4.01 4.25 1xbwA1 ILE 29 H -0.06 0.28 -0.16 -0.55 8.25 7.76 1xbwA1 ILE 29 HA -0.03 0.09 0.37 -0.75 4.18 3.86 1xbwA1 ILE 29 HB -0.07 0.16 0.04 -0.04 1.89 1.98 1xbwA1 ILE 29 HG12 -1.53 -0.02 -0.08 -0.04 1.49 -0.19 1xbwA1 ILE 29 HG13 -0.49 -0.02 0.04 -0.04 1.21 0.71 1xbwA1 ILE 29 HG23 -0.60 -0.01 -0.08 -0.04 0.93 0.20 1xbwA1 ILE 29 HD13 -0.81 0.01 -0.06 -0.04 0.88 -0.02 1xbwA1 GLU 30 H -0.22 -0.01 -0.31 -0.55 8.60 7.52 1xbwA1 GLU 30 HA -0.15 0.15 0.37 -0.75 4.29 3.91 1xbwA1 GLU 30 HB2 -0.02 0.04 -0.10 -0.04 2.09 1.98 1xbwA1 GLU 30 HB3 0.06 0.07 0.05 -0.04 1.99 2.13 1xbwA1 GLU 30 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.32 1xbwA1 GLU 30 HG3 -0.19 -0.04 -0.01 -0.04 2.34 2.06 1xbwA1 THR 31 H -0.04 0.32 -0.56 -0.55 8.28 7.45 1xbwA1 THR 31 HA 0.03 0.12 0.54 -0.75 4.39 4.32 1xbwA1 THR 31 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 1xbwA1 THR 31 HG23 0.01 -0.04 0.00 -0.04 1.22 1.15 1xbwA1 LEU 32 H 0.04 0.30 -0.49 -0.55 8.37 7.66 1xbwA1 LEU 32 HA 0.14 0.13 0.51 -0.75 4.35 4.38 1xbwA1 LEU 32 HB2 0.26 0.04 0.06 -0.04 1.64 1.96 1xbwA1 LEU 32 HB3 0.33 -0.01 0.05 -0.04 1.64 1.97 1xbwA1 LEU 32 HG 0.12 0.09 0.06 -0.04 1.64 1.87 1xbwA1 LEU 32 HD13 0.54 -0.02 0.01 -0.04 0.93 1.42 1xbwA1 LEU 32 HD23 0.20 -0.02 -0.09 -0.04 0.89 0.95 1xbwA1 GLY 34 HA2 0.16 0.01 0.32 -0.51 4.01 3.99 1xbwA1 GLY 34 HA3 0.29 -0.15 0.29 -0.51 4.01 3.93 1xbwA1 PHE 35 H 0.28 0.56 -0.75 -0.55 8.34 7.87 1xbwA1 PHE 35 HA -0.61 -0.00 0.72 -0.75 4.62 3.98 1xbwA1 PHE 35 HB2 -0.31 -0.05 0.01 -0.04 3.15 2.77 1xbwA1 PHE 35 HB3 -0.16 0.20 0.14 -0.04 3.06 3.21 1xbwA1 PHE 35 HD2 -1.15 0.03 -0.08 -0.04 7.28 6.04 1xbwA1 PHE 35 HE2 -0.45 0.00 -0.11 -0.04 7.38 6.78 1xbwA1 PHE 35 HZ -0.32 -0.03 -0.31 -0.04 7.32 6.61 1xbwA1 ASP 36 H -1.02 0.60 0.45 -0.55 8.40 7.88 1xbwA1 ASP 36 HA -0.39 0.27 1.03 -0.75 4.63 4.79 1xbwA1 ASP 36 HB2 -0.37 -0.01 -0.12 -0.04 2.71 2.18 1xbwA1 ASP 36 HB3 -0.27 -0.01 0.01 -0.04 2.70 2.38 1xbwA1 GLY 37 H -1.91 0.23 0.30 -0.55 8.43 6.50 1xbwA1 GLY 37 HA2 -0.66 0.06 0.33 -0.51 4.01 3.23 1xbwA1 GLY 37 HA3 -0.59 0.13 0.57 -0.51 4.01 3.61 1xbwA1 MET 38 H -0.44 0.29 0.23 -0.55 8.47 8.00 1xbwA1 MET 38 HA -0.24 0.30 0.88 -0.75 4.52 4.70 1xbwA1 MET 38 HB2 0.00 0.06 0.04 -0.04 2.15 2.21 1xbwA1 MET 38 HB3 0.11 -0.00 -0.09 -0.04 2.03 2.01 1xbwA1 MET 38 HG2 0.10 -0.09 -0.03 -0.04 2.63 2.56 1xbwA1 MET 38 HG3 -0.03 0.02 -0.13 -0.04 2.56 2.39 1xbwA1 MET 38 HE3 0.14 0.02 -0.12 -0.04 2.10 2.10 1xbwA1 PHE 39 H 0.03 0.69 0.38 -0.55 8.34 8.88 1xbwA1 PHE 39 HA -0.03 0.16 0.92 -0.75 4.62 4.92 1xbwA1 PHE 39 HB2 -0.06 -0.05 0.08 -0.04 3.15 3.08 1xbwA1 PHE 39 HB3 -0.04 0.01 -0.06 -0.04 3.06 2.92 1xbwA1 PHE 39 HD2 -0.07 -0.00 -0.05 -0.04 7.28 7.12 1xbwA1 PHE 39 HE2 -0.08 -0.00 -0.07 -0.04 7.38 7.19 1xbwA1 PHE 39 HZ -0.08 0.01 -0.06 -0.04 7.32 7.15 1xbwA1 VAL 40 H 0.13 0.26 0.16 -0.55 8.24 8.24 1xbwA1 VAL 40 HA -0.05 0.35 1.12 -0.75 4.13 4.80 1xbwA1 VAL 40 HB 0.06 -0.02 0.15 -0.04 2.12 2.28 1xbwA1 VAL 40 HG13 -0.15 0.01 -0.08 -0.04 0.97 0.71 1xbwA1 VAL 40 HG23 -0.10 0.00 -0.12 -0.04 0.95 0.69 1xbwA1 THR 41 H -0.01 0.49 0.32 -0.55 8.28 8.53 1xbwA1 THR 41 HA 0.02 0.25 1.06 -0.75 4.39 4.96 1xbwA1 THR 41 HB -0.02 0.01 0.05 -0.04 4.32 4.32 1xbwA1 THR 41 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.97 1xbwA1 GLN 42 H 0.01 0.26 0.18 -0.55 8.47 8.37 1xbwA1 GLN 42 HA 0.02 0.32 1.01 -0.75 4.36 4.95 1xbwA1 GLN 42 HB2 0.03 0.01 -0.07 -0.04 2.15 2.08 1xbwA1 GLN 42 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1xbwA1 GLN 42 HG2 0.03 0.18 -0.07 -0.04 2.40 2.50 1xbwA1 GLN 42 HG3 0.03 -0.06 0.03 -0.04 2.39 2.36 1xbwA1 GLN 42 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1xbwA1 GLN 42 HE22 0.03 0.08 0.01 -0.04 7.69 7.76 1xbwA1 THR 43 H 0.02 0.46 0.25 -0.55 8.28 8.46 1xbwA1 THR 43 HA 0.00 0.02 0.52 -0.75 4.39 4.18 1xbwA1 THR 43 HB 0.03 -0.07 0.13 -0.04 4.32 4.36 1xbwA1 THR 43 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 1xbwA1 LEU 44 H 0.00 0.10 0.22 -0.55 8.37 8.14 1xbwA1 LEU 44 HA 0.01 0.11 0.72 -0.75 4.35 4.44 1xbwA1 LEU 44 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 1xbwA1 LEU 44 HB3 0.00 -0.03 0.12 -0.04 1.64 1.69 1xbwA1 LEU 44 HG -0.00 0.08 0.09 -0.04 1.64 1.77 1xbwA1 LEU 44 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1xbwA1 LEU 44 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1xbwA1 GLU 45 H 0.01 0.13 0.16 -0.55 8.60 8.35 1xbwA1 GLU 45 HA 0.01 0.03 0.31 -0.75 4.29 3.88 1xbwA1 GLU 45 HB2 0.01 0.20 0.07 -0.04 2.09 2.32 1xbwA1 GLU 45 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 1xbwA1 GLU 45 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.30 1xbwA1 GLU 45 HG3 0.00 -0.06 -0.36 -0.04 2.34 1.88 1xbwA1 GLN 46 H 0.02 0.11 -0.15 -0.55 8.47 7.90 1xbwA1 GLN 46 HA 0.03 0.10 0.80 -0.75 4.36 4.53 1xbwA1 GLN 46 HB2 0.04 -0.04 0.12 -0.04 2.15 2.22 1xbwA1 GLN 46 HB3 0.06 0.15 0.09 -0.04 2.02 2.27 1xbwA1 GLN 46 HG2 0.03 0.09 -0.36 -0.04 2.40 2.12 1xbwA1 GLN 46 HG3 0.05 -0.08 -0.03 -0.04 2.39 2.29 1xbwA1 GLN 46 HE21 0.05 0.00 -0.02 -0.04 6.97 6.97 1xbwA1 GLN 46 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.69 1xbwA1 GLU 47 H 0.01 0.07 0.19 -0.55 8.60 8.32 1xbwA1 GLU 47 HA -0.02 0.22 0.84 -0.75 4.29 4.57 1xbwA1 GLU 47 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 1xbwA1 GLU 47 HB3 -0.03 0.03 0.02 -0.04 1.99 1.97 1xbwA1 GLU 47 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1xbwA1 GLU 47 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1xbwA1 ASP 48 H -0.02 -0.03 0.16 -0.55 8.40 7.96 1xbwA1 ASP 48 HA -0.23 0.22 0.77 -0.75 4.63 4.64 1xbwA1 ASP 48 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.74 1xbwA1 ASP 48 HB3 -0.41 0.04 0.04 -0.04 2.70 2.34 1xbwA1 PHE 49 H 0.07 0.13 0.05 -0.55 8.34 8.04 1xbwA1 PHE 49 HA 0.01 0.13 0.78 -0.75 4.62 4.79 1xbwA1 PHE 49 HB2 0.01 -0.09 -0.06 -0.04 3.15 2.97 1xbwA1 PHE 49 HB3 0.01 0.16 0.08 -0.04 3.06 3.27 1xbwA1 PHE 49 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 1xbwA1 PHE 49 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1xbwA1 PHE 49 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1xbwA1 ASP 50 H 0.19 0.60 0.04 -0.55 8.40 8.67 1xbwA1 ASP 50 HA 0.07 0.19 0.84 -0.75 4.63 4.98 1xbwA1 ASP 50 HB2 0.08 0.10 -0.10 -0.04 2.71 2.74 1xbwA1 ASP 50 HB3 0.06 0.03 -0.06 -0.04 2.70 2.69 1xbwA1 GLU 51 H 0.05 0.22 0.18 -0.55 8.60 8.51 1xbwA1 GLU 51 HA 0.04 0.41 1.06 -0.75 4.29 5.05 1xbwA1 GLU 51 HB2 0.04 0.03 -0.10 -0.04 2.09 2.02 1xbwA1 GLU 51 HB3 0.04 -0.09 0.12 -0.04 1.99 2.02 1xbwA1 GLU 51 HG2 0.02 -0.05 -0.44 -0.04 2.34 1.84 1xbwA1 GLU 51 HG3 0.02 0.08 -0.14 -0.04 2.34 2.26 1xbwA1 VAL 52 H 0.03 0.65 0.30 -0.55 8.24 8.68 1xbwA1 VAL 52 HA 0.01 0.39 1.13 -0.75 4.13 4.90 1xbwA1 VAL 52 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 1xbwA1 VAL 52 HG13 -0.06 0.03 -0.15 -0.04 0.97 0.76 1xbwA1 VAL 52 HG23 0.04 -0.02 -0.10 -0.04 0.95 0.83 1xbwA1 LYS 53 H -0.01 0.34 0.24 -0.55 8.42 8.44 1xbwA1 LYS 53 HA 0.02 0.33 1.12 -0.75 4.32 5.04 1xbwA1 LYS 53 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 1xbwA1 LYS 53 HB3 0.03 0.03 -0.11 -0.04 1.79 1.70 1xbwA1 LYS 53 HG2 0.04 0.03 -0.14 -0.04 1.46 1.34 1xbwA1 LYS 53 HG3 0.02 -0.06 -0.32 -0.04 1.46 1.05 1xbwA1 LYS 53 HD2 0.00 -0.02 -0.13 -0.04 1.69 1.51 1xbwA1 LYS 53 HD3 0.03 0.02 -0.14 -0.04 1.68 1.55 1xbwA1 LYS 53 HE2 0.04 0.01 -0.14 -0.04 2.99 2.86 1xbwA1 LYS 53 HE3 0.02 -0.03 -0.15 -0.04 2.99 2.80 1xbwA1 ILE 54 H 0.03 0.65 0.30 -0.55 8.25 8.68 1xbwA1 ILE 54 HA -0.09 0.24 1.09 -0.75 4.18 4.67 1xbwA1 ILE 54 HB 0.07 -0.07 0.27 -0.04 1.89 2.12 1xbwA1 ILE 54 HG12 -0.94 0.05 -0.04 -0.04 1.49 0.52 1xbwA1 ILE 54 HG13 -0.66 0.01 -0.08 -0.04 1.21 0.45 1xbwA1 ILE 54 HG23 0.07 0.01 -0.11 -0.04 0.93 0.86 1xbwA1 ILE 54 HD13 -0.14 -0.03 -0.14 -0.04 0.88 0.52 1xbwA1 LEU 55 H 0.06 0.85 0.33 -0.55 8.37 9.06 1xbwA1 LEU 55 HA 0.10 0.33 1.08 -0.75 4.35 5.10 1xbwA1 LEU 55 HB2 0.18 -0.09 0.17 -0.04 1.64 1.86 1xbwA1 LEU 55 HB3 0.07 0.02 -0.04 -0.04 1.64 1.65 1xbwA1 LEU 55 HG 0.04 0.00 -0.15 -0.04 1.64 1.49 1xbwA1 LEU 55 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1xbwA1 LEU 55 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 1xbwA1 THR 56 H 0.13 0.77 0.46 -0.55 8.28 9.08 1xbwA1 THR 56 HA -0.15 0.28 1.20 -0.75 4.39 4.97 1xbwA1 THR 56 HB -0.28 0.03 0.06 -0.04 4.32 4.08 1xbwA1 THR 56 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 1xbwA1 VAL 57 H -0.57 0.65 0.34 -0.55 8.24 8.11 1xbwA1 VAL 57 HA -0.06 0.24 1.08 -0.75 4.13 4.63 1xbwA1 VAL 57 HB -0.38 -0.05 0.03 -0.04 2.12 1.68 1xbwA1 VAL 57 HG13 -0.09 0.00 -0.09 -0.04 0.97 0.75 1xbwA1 VAL 57 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 1xbwA1 TRP 58 H 0.29 0.91 0.45 -0.55 7.97 9.08 1xbwA1 TRP 58 HA -0.01 0.29 1.12 -0.75 4.62 5.27 1xbwA1 TRP 58 HB2 0.29 -0.04 0.01 -0.04 3.23 3.45 1xbwA1 TRP 58 HB3 0.15 -0.01 0.19 -0.04 3.23 3.52 1xbwA1 TRP 58 HD1 0.25 0.11 -0.27 -0.04 7.22 7.26 1xbwA1 TRP 58 HE1 0.20 -0.00 -0.13 -0.04 10.20 10.24 1xbwA1 TRP 58 HE3 0.17 0.06 -0.50 -0.04 7.59 7.27 1xbwA1 TRP 58 HZ2 -0.78 0.01 -0.07 -0.04 7.44 6.56 1xbwA1 TRP 58 HZ3 0.12 0.03 -0.15 -0.04 7.13 7.08 1xbwA1 TRP 58 HH2 -0.95 0.00 -0.04 -0.04 7.19 6.17 1xbwA1 LYS 59 H 0.31 0.54 0.36 -0.55 8.42 9.08 1xbwA1 LYS 59 HA 0.11 -0.11 0.74 -0.75 4.32 4.30 1xbwA1 LYS 59 HB2 0.07 0.68 0.45 -0.04 1.87 3.03 1xbwA1 LYS 59 HB3 0.09 -0.01 0.22 -0.04 1.79 2.05 1xbwA1 LYS 59 HG2 0.14 -0.02 0.15 -0.04 1.46 1.69 1xbwA1 LYS 59 HG3 0.11 -0.12 -0.26 -0.04 1.46 1.16 1xbwA1 LYS 59 HD2 0.06 0.10 0.09 -0.04 1.69 1.90 1xbwA1 LYS 59 HD3 0.06 0.04 0.09 -0.04 1.68 1.83 1xbwA1 LYS 59 HE2 0.06 -0.12 -0.02 -0.04 2.99 2.87 1xbwA1 LYS 59 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 1xbwA1 SER 60 H 0.27 0.18 0.00 -0.55 8.46 8.37 1xbwA1 SER 60 HA 0.09 0.20 0.45 -0.75 4.49 4.47 1xbwA1 SER 60 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 1xbwA1 SER 60 HB3 0.05 0.27 -0.27 -0.04 3.93 3.94 1xbwA1 LYS 61 H -0.20 0.27 0.12 -0.55 8.42 8.06 1xbwA1 LYS 61 HA -1.88 0.11 0.41 -0.75 4.32 2.21 1xbwA1 LYS 61 HB2 -0.55 0.08 0.09 -0.04 1.87 1.45 1xbwA1 LYS 61 HB3 -0.26 0.01 0.12 -0.04 1.79 1.62 1xbwA1 LYS 61 HG2 -0.25 -0.03 -0.25 -0.04 1.46 0.90 1xbwA1 LYS 61 HG3 -0.46 0.01 0.02 -0.04 1.46 0.99 1xbwA1 LYS 61 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1xbwA1 LYS 61 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.55 1xbwA1 LYS 61 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1xbwA1 LYS 61 HE3 0.05 0.00 -0.04 -0.04 2.99 2.97 1xbwA1 GLN 62 H -0.16 0.13 -0.14 -0.55 8.47 7.76 1xbwA1 GLN 62 HA -0.16 0.09 0.39 -0.75 4.36 3.93 1xbwA1 GLN 62 HB2 -0.08 0.04 0.07 -0.04 2.15 2.14 1xbwA1 GLN 62 HB3 -0.06 0.01 0.01 -0.04 2.02 1.95 1xbwA1 GLN 62 HG2 -0.04 0.04 -0.21 -0.04 2.40 2.15 1xbwA1 GLN 62 HG3 -0.08 -0.02 0.03 -0.04 2.39 2.28 1xbwA1 GLN 62 HE21 -0.03 0.03 -0.02 -0.04 6.97 6.91 1xbwA1 GLN 62 HE22 -0.05 -0.00 -0.02 -0.04 7.69 7.57 1xbwA1 ALA 63 H -0.08 0.12 -0.41 -0.55 8.40 7.48 1xbwA1 ALA 63 HA 0.01 0.10 0.38 -0.75 4.34 4.08 1xbwA1 ALA 63 HB3 0.29 0.05 0.07 -0.04 1.41 1.78 1xbwA1 PHE 64 H -0.40 0.24 -0.32 -0.55 8.34 7.31 1xbwA1 PHE 64 HA -1.65 0.08 0.43 -0.75 4.62 2.73 1xbwA1 PHE 64 HB2 -1.04 -0.02 -0.00 -0.04 3.15 2.05 1xbwA1 PHE 64 HB3 -0.63 0.18 0.18 -0.04 3.06 2.74 1xbwA1 PHE 64 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.18 1xbwA1 PHE 64 HE2 0.42 0.02 -0.09 -0.04 7.38 7.69 1xbwA1 PHE 64 HZ 0.23 0.02 -0.08 -0.04 7.32 7.44 1xbwA1 THR 65 H -0.27 0.56 0.06 -0.55 8.28 8.08 1xbwA1 THR 65 HA -0.56 0.04 0.36 -0.75 4.39 3.47 1xbwA1 THR 65 HB -0.20 0.01 0.04 -0.04 4.32 4.12 1xbwA1 THR 65 HG23 -0.12 0.10 -0.02 -0.04 1.22 1.14 1xbwA1 ASP 66 H -0.21 0.61 -0.29 -0.55 8.40 7.96 1xbwA1 ASP 66 HA -0.13 0.04 0.44 -0.75 4.63 4.23 1xbwA1 ASP 66 HB2 -0.06 0.12 0.13 -0.04 2.71 2.86 1xbwA1 ASP 66 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.57 1xbwA1 TRP 67 H -0.12 0.36 -0.30 -0.55 7.97 7.36 1xbwA1 TRP 67 HA -0.04 -0.04 0.41 -0.75 4.62 4.20 1xbwA1 TRP 67 HB2 -0.14 0.06 0.13 -0.04 3.23 3.24 1xbwA1 TRP 67 HB3 -0.52 0.18 0.20 -0.04 3.23 3.05 1xbwA1 TRP 67 HD1 0.23 -0.05 0.01 -0.04 7.22 7.38 1xbwA1 TRP 67 HE1 0.26 0.00 -0.21 -0.04 10.20 10.21 1xbwA1 TRP 67 HE3 0.01 0.05 -0.06 -0.04 7.59 7.56 1xbwA1 TRP 67 HZ2 0.34 0.05 -0.07 -0.04 7.44 7.71 1xbwA1 TRP 67 HZ3 0.72 -0.03 -0.08 -0.04 7.13 7.69 1xbwA1 TRP 67 HH2 0.52 0.01 -0.08 -0.04 7.19 7.61 1xbwA1 LEU 68 H -0.54 0.47 -0.21 -0.55 8.37 7.54 1xbwA1 LEU 68 HA -1.87 -0.01 0.37 -0.75 4.35 2.08 1xbwA1 LEU 68 HB2 -0.65 0.16 0.15 -0.04 1.64 1.26 1xbwA1 LEU 68 HB3 -0.66 -0.01 -0.05 -0.04 1.64 0.88 1xbwA1 LEU 68 HG -0.77 -0.02 0.01 -0.04 1.64 0.82 1xbwA1 LEU 68 HD13 -1.01 0.04 -0.05 -0.04 0.93 -0.13 1xbwA1 LEU 68 HD23 -0.57 -0.03 -0.05 -0.04 0.89 0.20 1xbwA1 LYS 69 H -0.35 0.28 -0.65 -0.55 8.42 7.15 1xbwA1 LYS 69 HA -0.25 0.12 0.72 -0.75 4.32 4.15 1xbwA1 LYS 69 HB2 -0.17 0.11 0.14 -0.04 1.87 1.91 1xbwA1 LYS 69 HB3 -0.12 -0.08 0.15 -0.04 1.79 1.70 1xbwA1 LYS 69 HG2 -0.14 -0.05 0.03 -0.04 1.46 1.26 1xbwA1 LYS 69 HG3 -0.23 -0.01 -0.12 -0.04 1.46 1.06 1xbwA1 LYS 69 HD2 -0.15 -0.06 -0.03 -0.04 1.69 1.41 1xbwA1 LYS 69 HD3 -0.19 0.22 -0.01 -0.04 1.68 1.65 1xbwA1 LYS 69 HE2 -0.09 -0.03 0.00 -0.04 2.99 2.83 1xbwA1 LYS 69 HE3 -0.10 -0.06 -0.04 -0.04 2.99 2.75 1xbwA1 SER 70 H -0.25 0.55 -0.25 -0.55 8.46 7.96 1xbwA1 SER 70 HA -0.02 0.19 0.76 -0.75 4.49 4.66 1xbwA1 SER 70 HB2 0.10 -0.16 0.19 -0.04 3.95 4.04 1xbwA1 SER 70 HB3 0.08 0.13 0.10 -0.04 3.93 4.20 1xbwA1 ASP 71 H 0.04 0.18 0.21 -0.55 8.40 8.27 1xbwA1 ASP 71 HA 0.00 0.15 0.55 -0.75 4.63 4.58 1xbwA1 ASP 71 HB2 0.04 -0.00 0.11 -0.04 2.71 2.82 1xbwA1 ASP 71 HB3 0.02 0.03 0.07 -0.04 2.70 2.77 1xbwA1 VAL 72 H 0.11 0.08 -0.04 -0.55 8.24 7.84 1xbwA1 VAL 72 HA 0.10 0.14 0.46 -0.75 4.13 4.08 1xbwA1 VAL 72 HB 0.26 0.08 -0.13 -0.04 2.12 2.29 1xbwA1 VAL 72 HG13 0.13 0.03 0.02 -0.04 0.97 1.11 1xbwA1 VAL 72 HG23 0.45 -0.00 -0.10 -0.04 0.95 1.25 1xbwA1 PHE 73 H 0.09 0.10 -0.45 -0.55 8.34 7.52 1xbwA1 PHE 73 HA -0.12 0.04 0.38 -0.75 4.62 4.16 1xbwA1 PHE 73 HB2 -1.27 0.15 0.06 -0.04 3.15 2.05 1xbwA1 PHE 73 HB3 -0.45 0.22 0.07 -0.04 3.06 2.86 1xbwA1 PHE 73 HD2 -1.54 0.00 -0.12 -0.04 7.28 5.58 1xbwA1 PHE 73 HE2 -0.33 -0.03 -0.05 -0.04 7.38 6.93 1xbwA1 PHE 73 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.15 1xbwA1 LYS 74 H 0.01 0.31 -0.20 -0.55 8.42 7.98 1xbwA1 LYS 74 HA -0.18 0.05 0.35 -0.75 4.32 3.79 1xbwA1 LYS 74 HB2 -0.03 0.10 0.17 -0.04 1.87 2.07 1xbwA1 LYS 74 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.67 1xbwA1 LYS 74 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1xbwA1 LYS 74 HG3 0.02 0.24 0.09 -0.04 1.46 1.77 1xbwA1 LYS 74 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 1xbwA1 LYS 74 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.57 1xbwA1 LYS 74 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1xbwA1 LYS 74 HE3 -0.04 0.10 -0.11 -0.04 2.99 2.90 1xbwA1 ALA 75 H -0.08 0.49 -0.16 -0.55 8.40 8.10 1xbwA1 ALA 75 HA -0.14 0.03 0.42 -0.75 4.34 3.89 1xbwA1 ALA 75 HB3 -0.11 0.02 0.09 -0.04 1.41 1.36 1xbwA1 ALA 76 H -0.20 0.43 -0.28 -0.55 8.40 7.81 1xbwA1 ALA 76 HA -0.58 0.08 0.52 -0.75 4.34 3.60 1xbwA1 ALA 76 HB3 0.12 0.02 0.06 -0.04 1.41 1.57 1xbwA1 HIS 77 H -0.25 0.51 -0.14 -0.55 8.41 7.99 1xbwA1 HIS 77 HA -0.20 0.00 0.47 -0.75 4.63 4.15 1xbwA1 HIS 77 HB2 -0.90 0.02 0.07 -0.04 3.26 2.41 1xbwA1 HIS 77 HB3 -0.37 0.07 0.09 -0.04 3.20 2.94 1xbwA1 HIS 77 HD2 -0.15 -0.04 -0.03 -0.04 6.97 6.71 1xbwA1 HIS 77 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.63 1xbwA1 LYS 78 H -0.10 0.35 -0.24 -0.55 8.42 7.87 1xbwA1 LYS 78 HA -0.00 0.09 0.55 -0.75 4.32 4.21 1xbwA1 LYS 78 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 1xbwA1 LYS 78 HB3 -0.07 0.02 0.10 -0.04 1.79 1.81 1xbwA1 LYS 78 HG2 -0.02 0.01 -0.13 -0.04 1.46 1.28 1xbwA1 LYS 78 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1xbwA1 LYS 78 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 1xbwA1 LYS 78 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1xbwA1 LYS 78 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1xbwA1 LYS 78 HE3 -0.05 0.04 -0.06 -0.04 2.99 2.89 1xbwA1 HIS 79 H -0.10 0.25 -0.29 -0.55 8.41 7.72 1xbwA1 HIS 79 HA -0.08 -0.03 0.48 -0.75 4.63 4.25 1xbwA1 HIS 79 HB2 -0.25 0.07 0.18 -0.04 3.26 3.22 1xbwA1 HIS 79 HB3 -0.17 0.08 0.16 -0.04 3.20 3.23 1xbwA1 HIS 79 HD2 -0.07 0.22 0.05 -0.04 6.97 7.13 1xbwA1 HIS 79 HE1 0.01 -0.08 0.03 -0.04 7.75 7.67 1xbwA1 VAL 80 H -0.14 0.27 -0.35 -0.55 8.24 7.48 1xbwA1 VAL 80 HA -0.24 0.14 0.57 -0.75 4.13 3.85 1xbwA1 VAL 80 HB -0.40 0.04 -0.02 -0.04 2.12 1.70 1xbwA1 VAL 80 HG13 -0.15 0.05 0.06 -0.04 0.97 0.89 1xbwA1 VAL 80 HG23 -0.02 -0.03 0.02 -0.04 0.95 0.88 1xbwA1 PRO 90 HA 0.03 -0.08 0.25 -0.51 4.44 4.13 1xbwA1 PRO 90 HB2 0.02 -0.01 0.03 -0.04 2.28 2.29 1xbwA1 PRO 90 HB3 0.03 -0.08 0.04 -0.04 2.02 1.97 1xbwA1 PRO 90 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1xbwA1 PRO 90 HG3 0.01 -0.00 0.05 -0.04 2.03 2.04 1xbwA1 PRO 90 HD2 -0.00 -0.01 0.34 -0.04 3.68 3.97 1xbwA1 PRO 90 HD3 -0.00 0.04 0.05 -0.04 3.65 3.70 1xbwA1 ILE 91 H 0.02 0.19 0.05 -0.55 8.25 7.96 1xbwA1 ILE 91 HA 0.03 0.02 0.46 -0.75 4.18 3.93 1xbwA1 ILE 91 HB 0.01 0.03 -0.01 -0.04 1.89 1.89 1xbwA1 ILE 91 HG12 0.04 -0.04 -0.09 -0.04 1.49 1.37 1xbwA1 ILE 91 HG13 0.02 -0.08 -0.02 -0.04 1.21 1.10 1xbwA1 ILE 91 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1xbwA1 ILE 91 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 1xbwA1 ILE 92 H 0.02 0.49 0.56 -0.55 8.25 8.77 1xbwA1 ILE 92 HA 0.01 0.06 0.55 -0.75 4.18 4.05 1xbwA1 ILE 92 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 1xbwA1 ILE 92 HG12 0.07 -0.02 -0.00 -0.04 1.49 1.50 1xbwA1 ILE 92 HG13 0.06 0.20 0.17 -0.04 1.21 1.59 1xbwA1 ILE 92 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 1xbwA1 ILE 92 HD13 0.19 -0.04 -0.21 -0.04 0.88 0.78 1xbwA1 ASN 93 H -0.03 0.33 0.31 -0.55 8.53 8.60 1xbwA1 ASN 93 HA -0.01 0.25 0.88 -0.75 4.76 5.13 1xbwA1 ASN 93 HB2 -0.06 -0.10 0.08 -0.04 2.88 2.75 1xbwA1 ASN 93 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.74 1xbwA1 ASN 93 HD21 -0.13 0.02 -0.08 -0.04 7.03 6.80 1xbwA1 ASN 93 HD22 -0.18 -0.06 -0.06 -0.04 7.74 7.40 1xbwA1 ASN 94 H 0.02 0.25 0.08 -0.55 8.53 8.32 1xbwA1 ASN 94 HA 0.05 0.22 0.77 -0.75 4.76 5.05 1xbwA1 ASN 94 HB2 0.04 0.06 -0.21 -0.04 2.88 2.73 1xbwA1 ASN 94 HB3 0.05 -0.01 0.04 -0.04 2.79 2.84 1xbwA1 ASN 94 HD21 0.09 -0.00 -0.09 -0.04 7.03 6.99 1xbwA1 ASN 94 HD22 0.04 0.01 -0.07 -0.04 7.74 7.68 1xbwA1 LYS 95 H 0.06 0.62 0.31 -0.55 8.42 8.85 1xbwA1 LYS 95 HA 0.06 0.18 0.98 -0.75 4.32 4.79 1xbwA1 LYS 95 HB2 0.03 -0.01 -0.06 -0.04 1.87 1.78 1xbwA1 LYS 95 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 1xbwA1 LYS 95 HG2 0.04 0.06 -0.25 -0.04 1.46 1.27 1xbwA1 LYS 95 HG3 0.03 0.02 0.08 -0.04 1.46 1.55 1xbwA1 LYS 95 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1xbwA1 LYS 95 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.52 1xbwA1 LYS 95 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1xbwA1 LYS 95 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1xbwA1 VAL 96 H 0.08 0.21 0.22 -0.55 8.24 8.20 1xbwA1 VAL 96 HA 0.14 0.37 1.24 -0.75 4.13 5.12 1xbwA1 VAL 96 HB 0.14 -0.03 0.12 -0.04 2.12 2.31 1xbwA1 VAL 96 HG13 0.27 -0.00 -0.11 -0.04 0.97 1.08 1xbwA1 VAL 96 HG23 0.22 -0.00 -0.11 -0.04 0.95 1.02 1xbwA1 ILE 97 H 0.06 0.65 0.41 -0.55 8.25 8.82 1xbwA1 ILE 97 HA -0.10 0.16 0.89 -0.75 4.18 4.37 1xbwA1 ILE 97 HB -0.08 -0.04 0.00 -0.04 1.89 1.74 1xbwA1 ILE 97 HG12 -0.00 -0.00 -0.11 -0.04 1.49 1.34 1xbwA1 ILE 97 HG13 -0.01 0.14 -0.40 -0.04 1.21 0.89 1xbwA1 ILE 97 HG23 -0.36 0.03 0.05 -0.04 0.93 0.61 1xbwA1 ILE 97 HD13 0.06 -0.01 -0.23 -0.04 0.88 0.66 1xbwA1 THR 98 H -0.32 0.22 0.22 -0.55 8.28 7.86 1xbwA1 THR 98 HA -0.36 0.27 1.14 -0.75 4.39 4.68 1xbwA1 THR 98 HB -0.14 0.02 0.11 -0.04 4.32 4.27 1xbwA1 THR 98 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.97 1xbwA1 TYR 99 H -0.56 0.60 0.39 -0.55 8.29 8.16 1xbwA1 TYR 99 HA -0.10 0.16 0.90 -0.75 4.56 4.77 1xbwA1 TYR 99 HB2 -0.18 -0.08 -0.17 -0.04 3.06 2.59 1xbwA1 TYR 99 HB3 -0.09 0.06 -0.02 -0.04 2.98 2.89 1xbwA1 TYR 99 HD2 -0.13 0.07 -0.21 -0.04 7.15 6.85 1xbwA1 TYR 99 HE2 -0.04 -0.01 -0.20 -0.04 6.85 6.56 1xbwA1 ASP 100 H 0.10 0.20 0.17 -0.55 8.40 8.31 1xbwA1 ASP 100 HA 0.14 0.18 0.83 -0.75 4.63 5.02 1xbwA1 ASP 100 HB2 0.08 -0.05 0.16 -0.04 2.71 2.86 1xbwA1 ASP 100 HB3 0.09 0.10 -0.08 -0.04 2.70 2.77 1xbwA1 ILE 101 H 0.08 0.69 -0.01 -0.55 8.25 8.46 1xbwA1 ILE 101 HA 0.02 0.04 0.61 -0.75 4.18 4.09 1xbwA1 ILE 101 HB 0.04 0.16 -0.04 -0.04 1.89 2.01 1xbwA1 ILE 101 HG12 -0.04 -0.00 -0.24 -0.04 1.49 1.16 1xbwA1 ILE 101 HG13 -0.00 -0.11 -0.47 -0.04 1.21 0.59 1xbwA1 ILE 101 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.62 1xbwA1 ILE 101 HD13 -0.00 -0.03 -0.45 -0.04 0.88 0.36 1xbwA1 GLY 102 H 0.06 0.17 0.14 -0.55 8.43 8.26 1xbwA1 GLY 102 HA2 0.08 0.15 0.60 -0.51 4.01 4.32 1xbwA1 GLY 102 HA3 0.08 -0.01 0.30 -0.51 4.01 3.87 1xbwA1 TYR 103 H 0.10 0.10 -0.19 -0.55 8.29 7.75 1xbwA1 TYR 103 HA 0.02 0.11 0.48 -0.75 4.56 4.42 1xbwA1 TYR 103 HB2 0.02 0.18 -0.09 -0.04 3.06 3.12 1xbwA1 TYR 103 HB3 0.01 -0.09 -0.11 -0.04 2.98 2.75 1xbwA1 TYR 103 HD2 0.02 0.00 -0.09 -0.04 7.15 7.04 1xbwA1 TYR 103 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.74 1xbwA1 SER 104 H -0.51 0.33 0.14 -0.55 8.46 7.87 1xbwA1 SER 104 HA -0.26 0.11 0.73 -0.75 4.49 4.32 1xbwA1 SER 104 HB2 -0.12 -0.05 -0.01 -0.04 3.95 3.73 1xbwA1 SER 104 HB3 -0.11 0.07 -0.17 -0.04 3.93 3.68 1xbwA1 TYR 105 H -0.09 0.21 -0.02 -0.55 8.29 7.84 1xbwA1 TYR 105 HA -0.18 0.18 0.73 -0.75 4.56 4.54 1xbwA1 TYR 105 HB2 -0.19 0.06 -0.15 -0.04 3.06 2.73 1xbwA1 TYR 105 HB3 -0.05 -0.03 0.08 -0.04 2.98 2.94 1xbwA1 TYR 105 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.02 1xbwA1 TYR 105 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 1xbwA1 MET 106 H -0.27 0.23 0.01 -0.55 8.47 7.89 1xbwA1 MET 106 HA -0.04 0.11 0.83 -0.75 4.52 4.66 1xbwA1 MET 106 HB2 -0.14 -0.00 0.12 -0.04 2.15 2.09 1xbwA1 MET 106 HB3 -0.08 0.11 -0.02 -0.04 2.03 2.00 1xbwA1 MET 106 HG2 -0.08 -0.06 -0.11 -0.04 2.63 2.34 1xbwA1 MET 106 HG3 -0.06 0.04 -0.04 -0.04 2.56 2.46 1xbwA1 MET 106 HE3 0.06 0.02 -0.01 -0.04 2.10 2.13 1xbwA1 LYS 107 H 0.01 0.12 0.02 -0.55 8.42 8.01 1xbwA1 LYS 107 HA -0.20 0.22 0.53 -0.75 4.32 4.12 1xbwA1 LYS 107 HB2 0.09 0.03 0.04 -0.04 1.87 1.98 1xbwA1 LYS 107 HB3 0.36 0.03 -0.05 -0.04 1.79 2.09 1xbwA1 LYS 107 HG2 0.15 0.03 0.04 -0.04 1.46 1.63 1xbwA1 LYS 107 HG3 0.05 -0.02 0.08 -0.04 1.46 1.52 1xbwA1 LYS 107 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 1xbwA1 LYS 107 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1xbwA1 LYS 107 HE2 0.11 0.01 0.00 -0.04 2.99 3.07 1xbwA1 LYS 107 HE3 0.09 0.00 0.00 -0.04 2.99 3.05