============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 4 1.000 29.988 7.626 17.679 -99.200 -91.000 PHE 24 1.000 44.159 6.794 5.125 -99.200 -91.000 TYR 25 0.840 43.882 -1.057 2.676 -99.200 -91.000 PHE 34 1.000 38.148 -0.807 16.675 -99.200 -91.000 PHE 38 1.000 33.126 -2.857 7.792 -99.200 -91.000 PHE 48 1.000 36.600 16.357 -7.657 -99.200 -91.000 TRP 57 1.040 34.336 4.049 17.491 -99.200 -91.000 TRP6 57 1.020 36.450 3.793 18.536 -99.200 -91.000 PHE 63 1.000 35.232 9.336 16.978 -99.200 -91.000 TRP 66 1.040 41.390 5.827 19.264 -99.200 -91.000 TRP6 66 1.020 40.978 6.304 16.985 -99.200 -91.000 TYR 88 0.840 27.486 8.433 9.630 -99.200 -91.000 TYR 92 0.840 18.598 -4.316 12.610 -99.200 -91.000 TYR 94 0.840 21.471 -10.658 11.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbwB1 THR 0 HA -0.02 -0.09 0.12 -0.75 4.39 3.65 1xbwB1 THR 0 HB -0.04 -0.00 0.02 -0.04 4.32 4.26 1xbwB1 THR 0 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 1xbwB1 MET 1 H -0.06 0.04 -0.10 -0.55 8.47 7.80 1xbwB1 MET 1 HA -0.01 -0.02 0.25 -0.75 4.52 3.99 1xbwB1 MET 1 HB2 -0.07 0.05 -0.04 -0.04 2.15 2.06 1xbwB1 MET 1 HB3 -0.06 -0.04 -0.03 -0.04 2.03 1.85 1xbwB1 MET 1 HG2 -0.14 -0.02 -0.06 -0.04 2.63 2.38 1xbwB1 MET 1 HG3 -0.10 -0.01 -0.08 -0.04 2.56 2.33 1xbwB1 MET 1 HE3 -0.11 -0.01 -0.15 -0.04 2.10 1.79 1xbwB1 LYS 2 H 0.12 0.53 0.28 -0.55 8.42 8.79 1xbwB1 LYS 2 HA 0.06 0.28 0.97 -0.75 4.32 4.87 1xbwB1 LYS 2 HB2 0.12 0.15 0.01 -0.04 1.87 2.11 1xbwB1 LYS 2 HB3 0.10 -0.15 0.18 -0.04 1.79 1.88 1xbwB1 LYS 2 HG2 0.04 0.01 0.04 -0.04 1.46 1.51 1xbwB1 LYS 2 HG3 0.04 0.54 -0.22 -0.04 1.46 1.79 1xbwB1 LYS 2 HD2 0.06 0.04 0.08 -0.04 1.69 1.82 1xbwB1 LYS 2 HD3 0.05 -0.14 0.06 -0.04 1.68 1.61 1xbwB1 LYS 2 HE2 0.03 -0.14 0.03 -0.04 2.99 2.88 1xbwB1 LYS 2 HE3 0.03 -0.04 0.03 -0.04 2.99 2.96 1xbwB1 PHE 3 H 0.23 0.34 0.23 -0.55 8.34 8.59 1xbwB1 PHE 3 HA 0.09 0.26 0.90 -0.75 4.62 5.12 1xbwB1 PHE 3 HB2 0.10 -0.02 -0.38 -0.04 3.15 2.81 1xbwB1 PHE 3 HB3 0.21 -0.09 -0.29 -0.04 3.06 2.85 1xbwB1 PHE 3 HD2 0.10 -0.03 -0.16 -0.04 7.28 7.16 1xbwB1 PHE 3 HE2 -0.43 -0.01 -0.11 -0.04 7.38 6.79 1xbwB1 PHE 3 HZ -0.13 0.01 -0.04 -0.04 7.32 7.12 1xbwB1 MET 4 H -0.64 0.64 0.26 -0.55 8.47 8.18 1xbwB1 MET 4 HA 0.04 0.34 1.13 -0.75 4.52 5.27 1xbwB1 MET 4 HB2 -0.09 -0.02 -0.19 -0.04 2.15 1.81 1xbwB1 MET 4 HB3 -0.08 -0.07 -0.04 -0.04 2.03 1.79 1xbwB1 MET 4 HG2 0.00 0.04 -0.31 -0.04 2.63 2.32 1xbwB1 MET 4 HG3 -0.03 0.06 -0.09 -0.04 2.56 2.46 1xbwB1 MET 4 HE3 -0.12 -0.00 -0.15 -0.04 2.10 1.78 1xbwB1 ALA 5 H 0.10 0.63 0.40 -0.55 8.40 8.98 1xbwB1 ALA 5 HA -0.28 0.20 1.06 -0.75 4.34 4.57 1xbwB1 ALA 5 HB3 -0.47 -0.01 0.06 -0.04 1.41 0.95 1xbwB1 GLU 6 H 0.01 0.73 0.38 -0.55 8.60 9.17 1xbwB1 GLU 6 HA 0.10 0.31 1.11 -0.75 4.29 5.05 1xbwB1 GLU 6 HB2 0.24 -0.00 -0.18 -0.04 2.09 2.11 1xbwB1 GLU 6 HB3 0.19 -0.05 0.09 -0.04 1.99 2.18 1xbwB1 GLU 6 HG2 0.07 -0.02 -0.50 -0.04 2.34 1.85 1xbwB1 GLU 6 HG3 0.06 0.00 -0.20 -0.04 2.34 2.17 1xbwB1 ASN 7 H 0.08 0.56 0.24 -0.55 8.53 8.86 1xbwB1 ASN 7 HA 0.07 0.29 1.07 -0.75 4.76 5.43 1xbwB1 ASN 7 HB2 0.15 0.02 0.08 -0.04 2.88 3.09 1xbwB1 ASN 7 HB3 0.02 -0.09 0.29 -0.04 2.79 2.97 1xbwB1 ASN 7 HD21 0.05 -0.04 -0.14 -0.04 7.03 6.86 1xbwB1 ASN 7 HD22 0.06 0.30 0.13 -0.04 7.74 8.18 1xbwB1 ARG 8 H 0.02 0.57 0.17 -0.55 8.46 8.67 1xbwB1 ARG 8 HA -0.01 0.16 0.95 -0.75 4.34 4.69 1xbwB1 ARG 8 HB2 0.02 -0.03 -0.07 -0.04 1.90 1.78 1xbwB1 ARG 8 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1xbwB1 ARG 8 HG2 -0.00 -0.00 -0.45 -0.04 1.67 1.17 1xbwB1 ARG 8 HG3 0.00 -0.00 -0.14 -0.04 1.67 1.49 1xbwB1 ARG 8 HD2 -0.00 -0.03 -0.12 -0.04 3.22 3.03 1xbwB1 ARG 8 HD3 -0.00 -0.01 -0.14 -0.04 3.22 3.03 1xbwB1 LEU 9 H -0.03 0.85 0.41 -0.55 8.37 9.04 1xbwB1 LEU 9 HA -0.00 0.32 1.13 -0.75 4.35 5.04 1xbwB1 LEU 9 HB2 -0.04 -0.11 0.20 -0.04 1.64 1.65 1xbwB1 LEU 9 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 1xbwB1 LEU 9 HG -0.15 0.07 -0.17 -0.04 1.64 1.35 1xbwB1 LEU 9 HD13 -0.35 -0.01 -0.08 -0.04 0.93 0.44 1xbwB1 LEU 9 HD23 -0.00 0.03 -0.15 -0.04 0.89 0.73 1xbwB1 THR 10 H 0.00 0.57 0.34 -0.55 8.28 8.65 1xbwB1 THR 10 HA 0.02 0.23 0.93 -0.75 4.39 4.82 1xbwB1 THR 10 HB -0.05 -0.15 0.20 -0.04 4.32 4.27 1xbwB1 THR 10 HG23 -0.15 0.02 -0.03 -0.04 1.22 1.02 1xbwB1 LEU 11 H 0.10 0.75 0.33 -0.55 8.37 9.00 1xbwB1 LEU 11 HA 0.09 0.32 1.04 -0.75 4.35 5.05 1xbwB1 LEU 11 HB2 0.09 -0.16 -0.14 -0.04 1.64 1.39 1xbwB1 LEU 11 HB3 0.08 0.02 -0.07 -0.04 1.64 1.64 1xbwB1 LEU 11 HG 0.07 0.04 -0.48 -0.04 1.64 1.22 1xbwB1 LEU 11 HD13 0.09 -0.01 -0.26 -0.04 0.93 0.71 1xbwB1 LEU 11 HD23 0.09 0.03 -0.32 -0.04 0.89 0.65 1xbwB1 THR 12 H 0.10 0.43 0.29 -0.55 8.28 8.55 1xbwB1 THR 12 HA 0.16 0.08 0.58 -0.75 4.39 4.46 1xbwB1 THR 12 HB 0.03 0.06 0.09 -0.04 4.32 4.46 1xbwB1 THR 12 HG23 0.09 0.06 0.09 -0.04 1.22 1.41 1xbwB1 LYS 13 H -0.08 0.29 0.27 -0.55 8.42 8.35 1xbwB1 LYS 13 HA 0.02 -0.13 0.26 -0.75 4.32 3.71 1xbwB1 LYS 13 HB2 -0.15 0.25 -0.11 -0.04 1.87 1.82 1xbwB1 LYS 13 HB3 -0.09 0.00 0.13 -0.04 1.79 1.79 1xbwB1 LYS 13 HG2 -0.06 0.15 -0.10 -0.04 1.46 1.40 1xbwB1 LYS 13 HG3 -0.03 -0.04 -0.26 -0.04 1.46 1.09 1xbwB1 LYS 13 HD2 0.01 -0.25 -0.16 -0.04 1.69 1.26 1xbwB1 LYS 13 HD3 -0.00 -0.01 -0.51 -0.04 1.68 1.12 1xbwB1 LYS 13 HE2 -0.00 0.19 -0.03 -0.04 2.99 3.10 1xbwB1 LYS 13 HE3 0.00 -0.11 -0.07 -0.04 2.99 2.78 1xbwB1 GLY 14 H 0.03 0.02 0.17 -0.55 8.43 8.10 1xbwB1 GLY 14 HA2 0.02 0.00 0.37 -0.51 4.01 3.89 1xbwB1 GLY 14 HA3 0.01 0.28 0.88 -0.51 4.01 4.67 1xbwB1 THR 15 H 0.04 0.56 0.02 -0.55 8.28 8.34 1xbwB1 THR 15 HA 0.03 0.18 0.66 -0.75 4.39 4.51 1xbwB1 THR 15 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 1xbwB1 THR 15 HG23 0.03 0.04 -0.05 -0.04 1.22 1.20 1xbwB1 ALA 16 H 0.05 0.03 -0.24 -0.55 8.40 7.69 1xbwB1 ALA 16 HA 0.08 0.08 0.28 -0.75 4.34 4.03 1xbwB1 ALA 16 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 1xbwB1 LYS 17 H 0.04 0.11 -0.27 -0.55 8.42 7.75 1xbwB1 LYS 17 HA 0.04 0.05 0.26 -0.75 4.32 3.92 1xbwB1 LYS 17 HB2 0.02 -0.08 0.10 -0.04 1.87 1.87 1xbwB1 LYS 17 HB3 0.02 0.05 0.00 -0.04 1.79 1.82 1xbwB1 LYS 17 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 1xbwB1 LYS 17 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 1xbwB1 LYS 17 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 1xbwB1 LYS 17 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1xbwB1 LYS 17 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1xbwB1 LYS 17 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1xbwB1 ASP 18 H 0.02 0.09 -0.10 -0.55 8.40 7.86 1xbwB1 ASP 18 HA -0.03 0.08 0.45 -0.75 4.63 4.38 1xbwB1 ASP 18 HB2 -0.01 0.05 0.02 -0.04 2.71 2.72 1xbwB1 ASP 18 HB3 -0.01 0.01 0.09 -0.04 2.70 2.76 1xbwB1 ILE 19 H 0.02 0.18 0.02 -0.55 8.25 7.92 1xbwB1 ILE 19 HA -0.02 0.01 0.32 -0.75 4.18 3.73 1xbwB1 ILE 19 HB 0.06 -0.01 0.11 -0.04 1.89 2.01 1xbwB1 ILE 19 HG12 0.34 0.02 -0.36 -0.04 1.49 1.45 1xbwB1 ILE 19 HG13 0.09 -0.00 0.01 -0.04 1.21 1.27 1xbwB1 ILE 19 HG23 0.11 0.07 -0.03 -0.04 0.93 1.04 1xbwB1 ILE 19 HD13 0.20 -0.01 -0.10 -0.04 0.88 0.92 1xbwB1 ILE 20 H 0.08 0.48 -0.42 -0.55 8.25 7.84 1xbwB1 ILE 20 HA 0.40 -0.03 0.31 -0.75 4.18 4.11 1xbwB1 ILE 20 HB 0.16 0.09 0.07 -0.04 1.89 2.16 1xbwB1 ILE 20 HG12 0.76 -0.03 -0.13 -0.04 1.49 2.05 1xbwB1 ILE 20 HG13 0.35 -0.05 0.01 -0.04 1.21 1.48 1xbwB1 ILE 20 HG23 0.01 0.10 -0.02 -0.04 0.93 0.97 1xbwB1 ILE 20 HD13 0.24 -0.01 -0.16 -0.04 0.88 0.90 1xbwB1 GLU 21 H -0.20 0.60 -0.04 -0.55 8.60 8.42 1xbwB1 GLU 21 HA -1.43 0.02 0.44 -0.75 4.29 2.56 1xbwB1 GLU 21 HB2 -0.22 0.05 0.05 -0.04 2.09 1.93 1xbwB1 GLU 21 HB3 -0.34 -0.05 0.13 -0.04 1.99 1.69 1xbwB1 GLU 21 HG2 -0.46 -0.05 0.07 -0.04 2.34 1.86 1xbwB1 GLU 21 HG3 -0.18 0.24 0.19 -0.04 2.34 2.55 1xbwB1 ARG 22 H -0.24 0.50 -0.34 -0.55 8.46 7.83 1xbwB1 ARG 22 HA -0.18 0.07 0.53 -0.75 4.34 4.01 1xbwB1 ARG 22 HB2 -0.30 -0.03 0.12 -0.04 1.90 1.65 1xbwB1 ARG 22 HB3 -0.25 -0.04 0.08 -0.04 1.80 1.55 1xbwB1 ARG 22 HG2 -0.68 0.49 0.11 -0.04 1.67 1.55 1xbwB1 ARG 22 HG3 -1.57 -0.02 -0.31 -0.04 1.67 -0.28 1xbwB1 ARG 22 HD2 -0.47 -0.04 -0.03 -0.04 3.22 2.64 1xbwB1 ARG 22 HD3 -0.37 -0.02 -0.01 -0.04 3.22 2.79 1xbwB1 PHE 23 H 0.06 0.44 -0.22 -0.55 8.34 8.06 1xbwB1 PHE 23 HA 0.13 0.18 0.79 -0.75 4.62 4.97 1xbwB1 PHE 23 HB2 0.24 0.11 0.07 -0.04 3.15 3.53 1xbwB1 PHE 23 HB3 0.17 -0.03 0.06 -0.04 3.06 3.22 1xbwB1 PHE 23 HD2 0.12 0.04 -0.00 -0.04 7.28 7.39 1xbwB1 PHE 23 HE2 0.07 -0.03 -0.12 -0.04 7.38 7.27 1xbwB1 PHE 23 HZ 0.06 -0.02 -0.08 -0.04 7.32 7.24 1xbwB1 TYR 24 H 0.37 0.17 -0.17 -0.55 8.29 8.11 1xbwB1 TYR 24 HA 0.09 0.03 0.40 -0.75 4.56 4.32 1xbwB1 TYR 24 HB2 0.04 0.15 0.08 -0.04 3.06 3.29 1xbwB1 TYR 24 HB3 0.04 -0.05 0.09 -0.04 2.98 3.02 1xbwB1 TYR 24 HD2 0.09 -0.08 0.00 -0.04 7.15 7.12 1xbwB1 TYR 24 HE2 0.09 -0.03 -0.07 -0.04 6.85 6.80 1xbwB1 THR 25 H 0.15 0.04 -0.80 -0.55 8.28 7.11 1xbwB1 THR 25 HA 0.07 0.07 0.23 -0.75 4.39 4.01 1xbwB1 THR 25 HB 0.06 0.11 -0.01 -0.04 4.32 4.44 1xbwB1 THR 25 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 1xbwB1 GLY 28 HA2 -0.03 -0.07 0.17 -0.51 4.01 3.58 1xbwB1 GLY 28 HA3 0.01 0.02 0.23 -0.51 4.01 3.77 1xbwB1 ILE 29 H -0.16 0.18 0.19 -0.55 8.25 7.91 1xbwB1 ILE 29 HA -0.13 0.18 0.71 -0.75 4.18 4.19 1xbwB1 ILE 29 HB -0.11 0.08 0.09 -0.04 1.89 1.91 1xbwB1 ILE 29 HG12 -1.41 -0.07 -0.03 -0.04 1.49 -0.06 1xbwB1 ILE 29 HG13 -1.16 0.02 0.06 -0.04 1.21 0.09 1xbwB1 ILE 29 HG23 -0.72 0.02 -0.05 -0.04 0.93 0.14 1xbwB1 ILE 29 HD13 -1.00 0.01 -0.06 -0.04 0.88 -0.21 1xbwB1 GLU 30 H -0.32 0.09 -0.03 -0.55 8.60 7.80 1xbwB1 GLU 30 HA -0.31 0.13 0.38 -0.75 4.29 3.73 1xbwB1 GLU 30 HB2 0.04 0.07 0.07 -0.04 2.09 2.24 1xbwB1 GLU 30 HB3 -0.10 -0.01 0.03 -0.04 1.99 1.87 1xbwB1 GLU 30 HG2 -0.05 0.06 -0.32 -0.04 2.34 1.99 1xbwB1 GLU 30 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.23 1xbwB1 THR 31 H -0.12 0.07 -0.91 -0.55 8.28 6.78 1xbwB1 THR 31 HA -0.00 0.12 0.48 -0.75 4.39 4.24 1xbwB1 THR 31 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 1xbwB1 THR 31 HG23 -0.01 -0.04 -0.10 -0.04 1.22 1.03 1xbwB1 LEU 32 H -0.04 0.31 -0.23 -0.55 8.37 7.87 1xbwB1 LEU 32 HA 0.09 0.05 0.50 -0.75 4.35 4.24 1xbwB1 LEU 32 HB2 0.17 0.06 0.07 -0.04 1.64 1.89 1xbwB1 LEU 32 HB3 0.23 -0.18 0.06 -0.04 1.64 1.70 1xbwB1 LEU 32 HG 0.06 0.08 0.09 -0.04 1.64 1.83 1xbwB1 LEU 32 HD13 0.29 0.00 0.01 -0.04 0.93 1.19 1xbwB1 LEU 32 HD23 0.19 0.01 -0.01 -0.04 0.89 1.03 1xbwB1 GLU 33 H 0.10 0.09 0.19 -0.55 8.60 8.44 1xbwB1 GLU 33 HA 0.06 0.23 0.47 -0.75 4.29 4.30 1xbwB1 GLU 33 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 1xbwB1 GLU 33 HB3 0.07 -0.08 0.07 -0.04 1.99 2.01 1xbwB1 GLU 33 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 1xbwB1 GLU 33 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1xbwB1 GLY 34 H 0.19 0.03 -0.04 -0.55 8.43 8.06 1xbwB1 GLY 34 HA2 0.15 0.14 0.49 -0.51 4.01 4.28 1xbwB1 GLY 34 HA3 0.27 -0.11 0.33 -0.51 4.01 3.99 1xbwB1 PHE 35 H 0.22 0.27 -0.71 -0.55 8.34 7.57 1xbwB1 PHE 35 HA -0.64 0.04 0.76 -0.75 4.62 4.03 1xbwB1 PHE 35 HB2 -0.48 -0.08 0.00 -0.04 3.15 2.55 1xbwB1 PHE 35 HB3 -0.24 0.23 0.05 -0.04 3.06 3.07 1xbwB1 PHE 35 HD2 -1.29 0.04 -0.12 -0.04 7.28 5.86 1xbwB1 PHE 35 HE2 -0.46 0.02 -0.14 -0.04 7.38 6.76 1xbwB1 PHE 35 HZ -0.33 -0.01 -0.23 -0.04 7.32 6.71 1xbwB1 ASP 36 H -1.19 0.63 0.43 -0.55 8.40 7.73 1xbwB1 ASP 36 HA -0.43 0.28 1.04 -0.75 4.63 4.76 1xbwB1 ASP 36 HB2 -0.40 -0.00 -0.14 -0.04 2.71 2.13 1xbwB1 ASP 36 HB3 -0.30 -0.02 -0.02 -0.04 2.70 2.33 1xbwB1 GLY 37 H -1.80 0.25 0.33 -0.55 8.43 6.66 1xbwB1 GLY 37 HA2 -0.58 0.07 0.35 -0.51 4.01 3.35 1xbwB1 GLY 37 HA3 -0.52 0.13 0.55 -0.51 4.01 3.66 1xbwB1 MET 38 H -0.33 0.28 0.24 -0.55 8.47 8.11 1xbwB1 MET 38 HA -0.13 0.18 0.93 -0.75 4.52 4.75 1xbwB1 MET 38 HB2 0.04 0.17 0.13 -0.04 2.15 2.46 1xbwB1 MET 38 HB3 0.11 -0.09 -0.12 -0.04 2.03 1.89 1xbwB1 MET 38 HG2 0.04 -0.11 -0.01 -0.04 2.63 2.51 1xbwB1 MET 38 HG3 -0.04 0.01 -0.19 -0.04 2.56 2.30 1xbwB1 MET 38 HE3 0.11 0.02 -0.09 -0.04 2.10 2.10 1xbwB1 PHE 39 H 0.12 0.77 0.43 -0.55 8.34 9.11 1xbwB1 PHE 39 HA -0.07 0.17 0.92 -0.75 4.62 4.88 1xbwB1 PHE 39 HB2 -0.06 -0.07 0.07 -0.04 3.15 3.04 1xbwB1 PHE 39 HB3 -0.06 0.01 -0.04 -0.04 3.06 2.93 1xbwB1 PHE 39 HD2 -0.08 -0.00 -0.09 -0.04 7.28 7.06 1xbwB1 PHE 39 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.15 1xbwB1 PHE 39 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 1xbwB1 VAL 40 H 0.03 0.26 0.18 -0.55 8.24 8.17 1xbwB1 VAL 40 HA 0.06 0.29 1.11 -0.75 4.13 4.84 1xbwB1 VAL 40 HB -0.16 -0.04 0.12 -0.04 2.12 2.00 1xbwB1 VAL 40 HG13 0.22 0.01 -0.09 -0.04 0.97 1.06 1xbwB1 VAL 40 HG23 0.08 0.01 -0.21 -0.04 0.95 0.78 1xbwB1 THR 41 H 0.03 0.56 0.34 -0.55 8.28 8.66 1xbwB1 THR 41 HA 0.03 0.28 1.17 -0.75 4.39 5.12 1xbwB1 THR 41 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 1xbwB1 THR 41 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 1xbwB1 GLN 42 H 0.03 0.27 0.20 -0.55 8.47 8.43 1xbwB1 GLN 42 HA 0.05 0.36 0.99 -0.75 4.36 5.00 1xbwB1 GLN 42 HB2 0.08 0.02 -0.07 -0.04 2.15 2.14 1xbwB1 GLN 42 HB3 0.05 -0.02 0.07 -0.04 2.02 2.07 1xbwB1 GLN 42 HG2 0.05 0.05 -0.00 -0.04 2.40 2.46 1xbwB1 GLN 42 HG3 0.07 0.02 0.06 -0.04 2.39 2.50 1xbwB1 GLN 42 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.90 1xbwB1 GLN 42 HE22 0.04 0.05 -0.04 -0.04 7.69 7.70 1xbwB1 THR 43 H 0.03 0.39 0.25 -0.55 8.28 8.41 1xbwB1 THR 43 HA 0.01 0.05 0.60 -0.75 4.39 4.30 1xbwB1 THR 43 HB 0.03 -0.07 0.11 -0.04 4.32 4.35 1xbwB1 THR 43 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 1xbwB1 LEU 44 H 0.01 0.13 0.22 -0.55 8.37 8.18 1xbwB1 LEU 44 HA 0.02 0.10 0.66 -0.75 4.35 4.38 1xbwB1 LEU 44 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 1xbwB1 LEU 44 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 1xbwB1 LEU 44 HG 0.01 0.07 0.09 -0.04 1.64 1.77 1xbwB1 LEU 44 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 1xbwB1 LEU 44 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1xbwB1 GLU 45 H 0.01 0.14 0.15 -0.55 8.60 8.36 1xbwB1 GLU 45 HA 0.01 0.04 0.29 -0.75 4.29 3.88 1xbwB1 GLU 45 HB2 0.01 0.16 -0.07 -0.04 2.09 2.15 1xbwB1 GLU 45 HB3 0.01 -0.00 0.17 -0.04 1.99 2.13 1xbwB1 GLU 45 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1xbwB1 GLU 45 HG3 0.01 -0.10 -0.20 -0.04 2.34 2.00 1xbwB1 GLN 46 H 0.03 0.10 -0.35 -0.55 8.47 7.70 1xbwB1 GLN 46 HA 0.04 0.05 0.62 -0.75 4.36 4.32 1xbwB1 GLN 46 HB2 0.04 -0.02 0.11 -0.04 2.15 2.25 1xbwB1 GLN 46 HB3 0.07 0.27 0.06 -0.04 2.02 2.38 1xbwB1 GLN 46 HG2 0.03 0.06 -0.23 -0.04 2.40 2.22 1xbwB1 GLN 46 HG3 0.05 -0.10 -0.03 -0.04 2.39 2.27 1xbwB1 GLN 46 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.89 1xbwB1 GLN 46 HE22 0.06 -0.03 -0.14 -0.04 7.69 7.53 1xbwB1 GLU 47 H 0.04 0.14 0.18 -0.55 8.60 8.41 1xbwB1 GLU 47 HA 0.00 0.13 0.40 -0.75 4.29 4.07 1xbwB1 GLU 47 HB2 0.03 -0.04 0.20 -0.04 2.09 2.25 1xbwB1 GLU 47 HB3 0.01 0.02 -0.02 -0.04 1.99 1.97 1xbwB1 GLU 47 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 1xbwB1 GLU 47 HG3 0.01 0.01 0.04 -0.04 2.34 2.37 1xbwB1 ASP 48 H 0.08 0.03 0.08 -0.55 8.40 8.05 1xbwB1 ASP 48 HA -0.20 0.30 1.01 -0.75 4.63 4.98 1xbwB1 ASP 48 HB2 0.08 -0.00 0.02 -0.04 2.71 2.76 1xbwB1 ASP 48 HB3 -0.45 0.03 0.11 -0.04 2.70 2.35 1xbwB1 PHE 49 H 0.18 0.11 -0.02 -0.55 8.34 8.05 1xbwB1 PHE 49 HA 0.01 0.07 0.88 -0.75 4.62 4.83 1xbwB1 PHE 49 HB2 0.01 -0.07 -0.05 -0.04 3.15 3.01 1xbwB1 PHE 49 HB3 0.02 0.24 0.19 -0.04 3.06 3.46 1xbwB1 PHE 49 HD2 0.01 -0.05 -0.10 -0.04 7.28 7.10 1xbwB1 PHE 49 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 1xbwB1 PHE 49 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1xbwB1 ASP 50 H 0.17 0.57 0.08 -0.55 8.40 8.68 1xbwB1 ASP 50 HA 0.08 0.23 0.93 -0.75 4.63 5.12 1xbwB1 ASP 50 HB2 0.08 0.04 -0.07 -0.04 2.71 2.72 1xbwB1 ASP 50 HB3 0.07 0.04 0.01 -0.04 2.70 2.78 1xbwB1 GLU 51 H 0.06 0.19 0.21 -0.55 8.60 8.52 1xbwB1 GLU 51 HA 0.04 0.40 1.04 -0.75 4.29 5.02 1xbwB1 GLU 51 HB2 0.04 0.03 -0.21 -0.04 2.09 1.91 1xbwB1 GLU 51 HB3 0.03 -0.11 0.10 -0.04 1.99 1.97 1xbwB1 GLU 51 HG2 0.01 -0.03 -0.32 -0.04 2.34 1.95 1xbwB1 GLU 51 HG3 0.01 0.09 -0.10 -0.04 2.34 2.30 1xbwB1 VAL 52 H 0.01 0.68 0.34 -0.55 8.24 8.73 1xbwB1 VAL 52 HA 0.03 0.40 1.14 -0.75 4.13 4.95 1xbwB1 VAL 52 HB -0.02 -0.04 0.12 -0.04 2.12 2.14 1xbwB1 VAL 52 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.86 1xbwB1 VAL 52 HG23 0.10 -0.02 -0.11 -0.04 0.95 0.88 1xbwB1 LYS 53 H 0.00 0.37 0.23 -0.55 8.42 8.48 1xbwB1 LYS 53 HA -0.03 0.39 1.15 -0.75 4.32 5.08 1xbwB1 LYS 53 HB2 -0.00 -0.07 0.05 -0.04 1.87 1.80 1xbwB1 LYS 53 HB3 0.01 0.03 -0.12 -0.04 1.79 1.67 1xbwB1 LYS 53 HG2 0.00 0.02 -0.16 -0.04 1.46 1.29 1xbwB1 LYS 53 HG3 0.00 -0.06 -0.33 -0.04 1.46 1.03 1xbwB1 LYS 53 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.49 1xbwB1 LYS 53 HD3 0.01 0.02 -0.15 -0.04 1.68 1.52 1xbwB1 LYS 53 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.82 1xbwB1 LYS 53 HE3 0.00 -0.02 -0.14 -0.04 2.99 2.79 1xbwB1 ILE 54 H -0.03 0.61 0.30 -0.55 8.25 8.58 1xbwB1 ILE 54 HA 0.04 0.22 1.09 -0.75 4.18 4.78 1xbwB1 ILE 54 HB 0.03 -0.07 0.28 -0.04 1.89 2.08 1xbwB1 ILE 54 HG12 -0.09 0.06 0.02 -0.04 1.49 1.44 1xbwB1 ILE 54 HG13 -0.09 -0.00 -0.04 -0.04 1.21 1.04 1xbwB1 ILE 54 HG23 0.16 0.02 -0.10 -0.04 0.93 0.97 1xbwB1 ILE 54 HD13 -0.65 -0.02 -0.06 -0.04 0.88 0.11 1xbwB1 LEU 55 H 0.10 0.85 0.35 -0.55 8.37 9.13 1xbwB1 LEU 55 HA 0.09 0.27 1.01 -0.75 4.35 4.97 1xbwB1 LEU 55 HB2 0.17 -0.08 0.15 -0.04 1.64 1.84 1xbwB1 LEU 55 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 1xbwB1 LEU 55 HG 0.02 0.00 -0.18 -0.04 1.64 1.44 1xbwB1 LEU 55 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1xbwB1 LEU 55 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.68 1xbwB1 THR 56 H 0.13 0.58 0.42 -0.55 8.28 8.85 1xbwB1 THR 56 HA -0.08 0.28 1.19 -0.75 4.39 5.03 1xbwB1 THR 56 HB -0.13 0.01 0.06 -0.04 4.32 4.21 1xbwB1 THR 56 HG23 0.17 0.00 -0.20 -0.04 1.22 1.15 1xbwB1 VAL 57 H -0.50 0.90 0.42 -0.55 8.24 8.52 1xbwB1 VAL 57 HA -0.04 0.26 1.13 -0.75 4.13 4.72 1xbwB1 VAL 57 HB -0.33 -0.05 0.05 -0.04 2.12 1.75 1xbwB1 VAL 57 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.77 1xbwB1 VAL 57 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 1xbwB1 TRP 58 H 0.29 0.87 0.45 -0.55 7.97 9.04 1xbwB1 TRP 58 HA -0.04 0.24 1.14 -0.75 4.62 5.21 1xbwB1 TRP 58 HB2 0.32 -0.03 -0.03 -0.04 3.23 3.45 1xbwB1 TRP 58 HB3 0.12 -0.06 0.19 -0.04 3.23 3.44 1xbwB1 TRP 58 HD1 0.23 0.08 -0.24 -0.04 7.22 7.25 1xbwB1 TRP 58 HE1 0.16 0.03 -0.11 -0.04 10.20 10.23 1xbwB1 TRP 58 HE3 0.12 -0.00 -0.46 -0.04 7.59 7.21 1xbwB1 TRP 58 HZ2 -0.29 0.05 -0.08 -0.04 7.44 7.08 1xbwB1 TRP 58 HZ3 -0.06 -0.03 -0.19 -0.04 7.13 6.82 1xbwB1 TRP 58 HH2 -1.42 0.07 -0.06 -0.04 7.19 5.73 1xbwB1 LYS 59 H 0.27 0.67 0.33 -0.55 8.42 9.14 1xbwB1 LYS 59 HA 0.09 0.10 0.37 -0.75 4.32 4.13 1xbwB1 LYS 59 HB2 0.12 -0.13 0.15 -0.04 1.87 1.97 1xbwB1 LYS 59 HB3 0.07 0.07 0.03 -0.04 1.79 1.92 1xbwB1 LYS 59 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.41 1xbwB1 LYS 59 HG3 0.04 0.03 -0.08 -0.04 1.46 1.41 1xbwB1 LYS 59 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 1xbwB1 LYS 59 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1xbwB1 LYS 59 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1xbwB1 LYS 59 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 1xbwB1 SER 60 H 0.22 0.16 0.03 -0.55 8.46 8.33 1xbwB1 SER 60 HA 0.09 0.27 0.48 -0.75 4.49 4.58 1xbwB1 SER 60 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 1xbwB1 SER 60 HB3 0.04 0.25 -0.19 -0.04 3.93 3.99 1xbwB1 LYS 61 H -0.17 0.28 0.11 -0.55 8.42 8.08 1xbwB1 LYS 61 HA -2.01 0.11 0.41 -0.75 4.32 2.07 1xbwB1 LYS 61 HB2 -0.43 0.08 0.08 -0.04 1.87 1.56 1xbwB1 LYS 61 HB3 -0.21 0.00 0.10 -0.04 1.79 1.64 1xbwB1 LYS 61 HG2 -0.20 -0.01 -0.24 -0.04 1.46 0.97 1xbwB1 LYS 61 HG3 -0.37 0.00 0.02 -0.04 1.46 1.08 1xbwB1 LYS 61 HD2 0.11 0.02 -0.03 -0.04 1.69 1.76 1xbwB1 LYS 61 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1xbwB1 LYS 61 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1xbwB1 LYS 61 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.86 1xbwB1 GLN 62 H -0.16 0.05 -0.25 -0.55 8.47 7.57 1xbwB1 GLN 62 HA -0.12 0.11 0.33 -0.75 4.36 3.93 1xbwB1 GLN 62 HB2 -0.05 0.03 0.06 -0.04 2.15 2.15 1xbwB1 GLN 62 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.91 1xbwB1 GLN 62 HG2 -0.02 0.05 -0.04 -0.04 2.40 2.35 1xbwB1 GLN 62 HG3 -0.03 0.01 -0.19 -0.04 2.39 2.14 1xbwB1 GLN 62 HE21 -0.05 0.04 -0.02 -0.04 6.97 6.91 1xbwB1 GLN 62 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.57 1xbwB1 ALA 63 H -0.04 0.07 -0.20 -0.55 8.40 7.68 1xbwB1 ALA 63 HA 0.03 0.05 0.35 -0.75 4.34 4.01 1xbwB1 ALA 63 HB3 0.29 0.02 0.07 -0.04 1.41 1.75 1xbwB1 PHE 64 H -0.48 0.22 -0.25 -0.55 8.34 7.28 1xbwB1 PHE 64 HA -1.56 0.04 0.29 -0.75 4.62 2.64 1xbwB1 PHE 64 HB2 -1.59 -0.02 -0.00 -0.04 3.15 1.49 1xbwB1 PHE 64 HB3 -0.77 0.08 0.06 -0.04 3.06 2.39 1xbwB1 PHE 64 HD2 -0.17 0.00 -0.08 -0.04 7.28 7.00 1xbwB1 PHE 64 HE2 0.30 0.02 -0.08 -0.04 7.38 7.58 1xbwB1 PHE 64 HZ 0.17 0.02 -0.08 -0.04 7.32 7.38 1xbwB1 THR 65 H -0.27 0.50 -0.17 -0.55 8.28 7.79 1xbwB1 THR 65 HA -0.38 0.01 0.36 -0.75 4.39 3.63 1xbwB1 THR 65 HB -0.15 0.06 0.19 -0.04 4.32 4.39 1xbwB1 THR 65 HG23 -0.11 -0.01 -0.16 -0.04 1.22 0.90 1xbwB1 ASP 66 H -0.13 0.60 -0.02 -0.55 8.40 8.31 1xbwB1 ASP 66 HA -0.07 -0.05 0.37 -0.75 4.63 4.12 1xbwB1 ASP 66 HB2 0.00 0.07 0.15 -0.04 2.71 2.89 1xbwB1 ASP 66 HB3 0.01 0.00 -0.00 -0.04 2.70 2.67 1xbwB1 TRP 67 H 0.03 0.53 -0.10 -0.55 7.97 7.88 1xbwB1 TRP 67 HA -0.05 -0.03 0.30 -0.75 4.62 4.08 1xbwB1 TRP 67 HB2 -0.10 -0.07 0.07 -0.04 3.23 3.08 1xbwB1 TRP 67 HB3 -0.39 0.14 0.14 -0.04 3.23 3.08 1xbwB1 TRP 67 HD1 0.09 -0.02 0.03 -0.04 7.22 7.27 1xbwB1 TRP 67 HE1 0.07 0.00 -0.03 -0.04 10.20 10.20 1xbwB1 TRP 67 HE3 -0.02 0.03 -0.04 -0.04 7.59 7.52 1xbwB1 TRP 67 HZ2 0.11 -0.00 -0.06 -0.04 7.44 7.45 1xbwB1 TRP 67 HZ3 0.46 -0.03 -0.07 -0.04 7.13 7.44 1xbwB1 TRP 67 HH2 0.23 0.01 -0.07 -0.04 7.19 7.32 1xbwB1 LEU 68 H -0.30 0.46 -0.16 -0.55 8.37 7.83 1xbwB1 LEU 68 HA -0.61 -0.02 0.39 -0.75 4.35 3.36 1xbwB1 LEU 68 HB2 -0.43 0.10 0.13 -0.04 1.64 1.39 1xbwB1 LEU 68 HB3 -0.31 -0.08 -0.03 -0.04 1.64 1.19 1xbwB1 LEU 68 HG -0.89 0.07 0.02 -0.04 1.64 0.79 1xbwB1 LEU 68 HD13 -0.32 -0.04 -0.04 -0.04 0.93 0.49 1xbwB1 LEU 68 HD23 -0.35 -0.01 -0.02 -0.04 0.89 0.47 1xbwB1 LYS 69 H -0.19 0.45 -0.19 -0.55 8.42 7.93 1xbwB1 LYS 69 HA -0.14 0.19 0.79 -0.75 4.32 4.40 1xbwB1 LYS 69 HB2 -0.10 -0.04 0.03 -0.04 1.87 1.72 1xbwB1 LYS 69 HB3 -0.13 -0.03 -0.08 -0.04 1.79 1.51 1xbwB1 LYS 69 HG2 -0.07 -0.02 0.04 -0.04 1.46 1.36 1xbwB1 LYS 69 HG3 -0.07 -0.08 -0.01 -0.04 1.46 1.26 1xbwB1 LYS 69 HD2 -0.11 0.02 -0.13 -0.04 1.69 1.42 1xbwB1 LYS 69 HD3 -0.10 0.16 0.06 -0.04 1.68 1.76 1xbwB1 LYS 69 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.79 1xbwB1 LYS 69 HE3 -0.07 -0.08 -0.12 -0.04 2.99 2.68 1xbwB1 VAL 80 HA 0.11 -0.04 0.13 -0.75 4.13 3.58 1xbwB1 VAL 80 HB 0.12 -0.01 0.08 -0.04 2.12 2.27 1xbwB1 VAL 80 HG13 0.22 -0.01 -0.03 -0.04 0.97 1.11 1xbwB1 VAL 80 HG23 0.21 0.00 0.00 -0.04 0.95 1.13 1xbwB1 ARG 81 H 0.04 0.10 0.10 -0.55 8.46 8.14 1xbwB1 ARG 81 HA 0.04 0.11 0.64 -0.75 4.34 4.37 1xbwB1 SER 82 H 0.03 0.09 0.12 -0.55 8.46 8.15 1xbwB1 SER 82 HA 0.04 0.29 0.73 -0.75 4.49 4.80 1xbwB1 SER 82 HB2 0.02 -0.05 0.03 -0.04 3.95 3.91 1xbwB1 SER 82 HB3 0.02 -0.01 0.07 -0.04 3.93 3.98 1xbwB1 LYS 83 H 0.03 0.54 0.16 -0.55 8.42 8.59 1xbwB1 LYS 83 HA 0.03 0.20 0.21 -0.75 4.32 4.00 1xbwB1 LYS 83 HB2 0.03 -0.01 0.10 -0.04 1.87 1.94 1xbwB1 LYS 83 HB3 0.03 -0.02 -0.10 -0.04 1.79 1.66 1xbwB1 LYS 83 HG2 0.03 0.11 -0.07 -0.04 1.46 1.50 1xbwB1 LYS 83 HG3 0.04 0.03 -0.23 -0.04 1.46 1.26 1xbwB1 LYS 83 HD2 0.05 -0.09 -0.12 -0.04 1.69 1.50 1xbwB1 LYS 83 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.58 1xbwB1 LYS 83 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.96 1xbwB1 LYS 83 HE3 0.06 -0.12 -0.02 -0.04 2.99 2.86 1xbwB1 ASN 84 H 0.02 0.13 -0.20 -0.55 8.53 7.94 1xbwB1 ASN 84 HA 0.01 0.08 0.30 -0.75 4.76 4.40 1xbwB1 ASN 84 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 1xbwB1 ASN 84 HB3 0.01 0.01 0.09 -0.04 2.79 2.85 1xbwB1 ASN 84 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.86 1xbwB1 ASN 84 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 1xbwB1 GLU 85 H 0.02 0.15 -1.38 -0.55 8.60 6.84 1xbwB1 GLU 85 HA 0.01 0.15 0.83 -0.75 4.29 4.53 1xbwB1 GLU 85 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 1xbwB1 GLU 85 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 1xbwB1 GLU 85 HG2 0.01 0.09 -0.14 -0.04 2.34 2.26 1xbwB1 GLU 85 HG3 0.01 -0.13 -0.34 -0.04 2.34 1.84 1xbwB1 ASP 86 H 0.02 0.50 0.10 -0.55 8.40 8.47 1xbwB1 ASP 86 HA 0.01 0.16 0.91 -0.75 4.63 4.96 1xbwB1 ASP 86 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 1xbwB1 ASP 86 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 1xbwB1 GLU 87 H 0.01 0.22 0.05 -0.55 8.60 8.34 1xbwB1 GLU 87 HA 0.02 0.14 0.31 -0.75 4.29 4.00 1xbwB1 GLU 87 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1xbwB1 GLU 87 HB3 0.01 -0.03 0.01 -0.04 1.99 1.95 1xbwB1 GLU 87 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1xbwB1 GLU 87 HG3 0.02 0.00 0.05 -0.04 2.34 2.36 1xbwB1 SER 88 H 0.02 -0.02 -0.72 -0.55 8.46 7.19 1xbwB1 SER 88 HA 0.02 0.17 0.68 -0.75 4.49 4.60 1xbwB1 SER 88 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1xbwB1 SER 88 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 1xbwB1 SER 89 H 0.02 0.68 -0.00 -0.55 8.46 8.61 1xbwB1 SER 89 HA 0.03 0.06 0.44 -0.75 4.49 4.26 1xbwB1 SER 89 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 1xbwB1 SER 89 HB3 0.03 -0.07 -0.20 -0.04 3.93 3.66 1xbwB1 PRO 90 HA 0.05 0.13 0.57 -0.51 4.44 4.68 1xbwB1 PRO 90 HB2 0.07 -0.03 -0.02 -0.04 2.28 2.25 1xbwB1 PRO 90 HB3 0.05 -0.01 0.13 -0.04 2.02 2.16 1xbwB1 PRO 90 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 1xbwB1 PRO 90 HG3 0.04 0.12 0.10 -0.04 2.03 2.24 1xbwB1 PRO 90 HD2 0.06 0.07 0.21 -0.04 3.68 3.99 1xbwB1 PRO 90 HD3 0.04 0.17 0.27 -0.04 3.65 4.09 1xbwB1 ILE 91 H 0.06 0.15 -0.14 -0.55 8.25 7.77 1xbwB1 ILE 91 HA 0.07 0.14 0.62 -0.75 4.18 4.25 1xbwB1 ILE 91 HB 0.06 0.12 0.07 -0.04 1.89 2.10 1xbwB1 ILE 91 HG12 0.10 -0.02 -0.13 -0.04 1.49 1.40 1xbwB1 ILE 91 HG13 0.10 -0.09 -0.02 -0.04 1.21 1.16 1xbwB1 ILE 91 HG23 0.05 0.00 -0.31 -0.04 0.93 0.63 1xbwB1 ILE 91 HD13 0.17 0.03 -0.12 -0.04 0.88 0.92 1xbwB1 ILE 92 H 0.05 0.58 0.43 -0.55 8.25 8.77 1xbwB1 ILE 92 HA 0.04 0.02 0.52 -0.75 4.18 4.00 1xbwB1 ILE 92 HB 0.00 0.00 -0.01 -0.04 1.89 1.84 1xbwB1 ILE 92 HG12 0.09 0.00 -0.04 -0.04 1.49 1.51 1xbwB1 ILE 92 HG13 0.10 0.10 -0.06 -0.04 1.21 1.31 1xbwB1 ILE 92 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1xbwB1 ILE 92 HD13 0.29 -0.01 -0.17 -0.04 0.88 0.95 1xbwB1 ASN 93 H 0.00 0.35 0.23 -0.55 8.53 8.56 1xbwB1 ASN 93 HA -0.00 0.16 0.76 -0.75 4.76 4.92 1xbwB1 ASN 93 HB2 -0.05 0.02 -0.22 -0.04 2.88 2.59 1xbwB1 ASN 93 HB3 -0.04 -0.07 0.02 -0.04 2.79 2.66 1xbwB1 ASN 93 HD21 -0.02 0.02 -0.10 -0.04 7.03 6.89 1xbwB1 ASN 93 HD22 -0.03 -0.04 -0.13 -0.04 7.74 7.50 1xbwB1 ASN 94 H 0.01 0.22 0.06 -0.55 8.53 8.28 1xbwB1 ASN 94 HA 0.01 0.26 0.98 -0.75 4.76 5.26 1xbwB1 ASN 94 HB2 0.04 -0.02 -0.17 -0.04 2.88 2.68 1xbwB1 ASN 94 HB3 0.03 -0.02 0.14 -0.04 2.79 2.90 1xbwB1 ASN 94 HD21 0.08 -0.01 -0.06 -0.04 7.03 7.00 1xbwB1 ASN 94 HD22 0.07 0.13 -0.06 -0.04 7.74 7.84 1xbwB1 LYS 95 H 0.01 0.65 0.26 -0.55 8.42 8.79 1xbwB1 LYS 95 HA 0.02 0.19 0.95 -0.75 4.32 4.73 1xbwB1 LYS 95 HB2 -0.00 -0.04 -0.05 -0.04 1.87 1.74 1xbwB1 LYS 95 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 1xbwB1 LYS 95 HG2 -0.00 0.05 -0.07 -0.04 1.46 1.39 1xbwB1 LYS 95 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 1xbwB1 LYS 95 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1xbwB1 LYS 95 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.51 1xbwB1 LYS 95 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 1xbwB1 LYS 95 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1xbwB1 VAL 96 H 0.03 0.21 0.20 -0.55 8.24 8.13 1xbwB1 VAL 96 HA 0.06 0.39 1.19 -0.75 4.13 5.02 1xbwB1 VAL 96 HB 0.08 -0.04 0.14 -0.04 2.12 2.27 1xbwB1 VAL 96 HG13 0.20 -0.00 -0.11 -0.04 0.97 1.01 1xbwB1 VAL 96 HG23 0.10 0.01 -0.13 -0.04 0.95 0.89 1xbwB1 ILE 97 H 0.01 0.69 0.37 -0.55 8.25 8.77 1xbwB1 ILE 97 HA -0.13 0.18 1.02 -0.75 4.18 4.50 1xbwB1 ILE 97 HB -0.08 -0.04 0.02 -0.04 1.89 1.75 1xbwB1 ILE 97 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.34 1xbwB1 ILE 97 HG13 -0.05 0.05 -0.31 -0.04 1.21 0.87 1xbwB1 ILE 97 HG23 -0.52 0.03 -0.04 -0.04 0.93 0.35 1xbwB1 ILE 97 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 1xbwB1 THR 98 H -0.30 0.20 0.22 -0.55 8.28 7.84 1xbwB1 THR 98 HA -0.36 0.31 1.24 -0.75 4.39 4.82 1xbwB1 THR 98 HB -0.07 0.01 0.06 -0.04 4.32 4.29 1xbwB1 THR 98 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.06 1xbwB1 TYR 99 H -0.49 0.68 0.40 -0.55 8.29 8.34 1xbwB1 TYR 99 HA -0.12 0.17 0.95 -0.75 4.56 4.81 1xbwB1 TYR 99 HB2 -0.19 -0.07 -0.13 -0.04 3.06 2.63 1xbwB1 TYR 99 HB3 -0.10 0.07 0.02 -0.04 2.98 2.92 1xbwB1 TYR 99 HD2 -0.13 0.07 -0.16 -0.04 7.15 6.89 1xbwB1 TYR 99 HE2 -0.06 -0.00 -0.18 -0.04 6.85 6.56 1xbwB1 ASP 100 H 0.08 0.19 0.19 -0.55 8.40 8.31 1xbwB1 ASP 100 HA 0.11 0.21 0.82 -0.75 4.63 5.01 1xbwB1 ASP 100 HB2 0.07 -0.05 0.16 -0.04 2.71 2.85 1xbwB1 ASP 100 HB3 0.08 0.07 -0.08 -0.04 2.70 2.73 1xbwB1 ILE 101 H 0.07 0.64 -0.14 -0.55 8.25 8.27 1xbwB1 ILE 101 HA 0.01 0.07 0.69 -0.75 4.18 4.20 1xbwB1 ILE 101 HB 0.03 0.04 -0.14 -0.04 1.89 1.78 1xbwB1 ILE 101 HG12 -0.06 0.02 -0.28 -0.04 1.49 1.13 1xbwB1 ILE 101 HG13 -0.01 -0.11 -0.56 -0.04 1.21 0.48 1xbwB1 ILE 101 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 1xbwB1 ILE 101 HD13 -0.02 -0.02 -0.34 -0.04 0.88 0.46 1xbwB1 GLY 102 H 0.05 0.18 0.07 -0.55 8.43 8.18 1xbwB1 GLY 102 HA2 0.07 0.09 0.44 -0.51 4.01 4.10 1xbwB1 GLY 102 HA3 0.07 -0.02 0.29 -0.51 4.01 3.84 1xbwB1 TYR 103 H 0.10 0.17 -0.06 -0.55 8.29 7.95 1xbwB1 TYR 103 HA 0.02 0.20 0.66 -0.75 4.56 4.68 1xbwB1 TYR 103 HB2 0.01 0.07 -0.20 -0.04 3.06 2.90 1xbwB1 TYR 103 HB3 0.00 -0.07 -0.06 -0.04 2.98 2.80 1xbwB1 TYR 103 HD2 0.01 0.01 -0.09 -0.04 7.15 7.05 1xbwB1 TYR 103 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 1xbwB1 SER 104 H -0.87 0.36 0.15 -0.55 8.46 7.56 1xbwB1 SER 104 HA -0.21 0.06 0.49 -0.75 4.49 4.08 1xbwB1 SER 104 HB2 -0.13 -0.05 -0.01 -0.04 3.95 3.72 1xbwB1 SER 104 HB3 -0.12 0.09 -0.19 -0.04 3.93 3.67 1xbwB1 TYR 105 H -0.06 0.30 0.11 -0.55 8.29 8.08 1xbwB1 TYR 105 HA -0.17 0.13 0.65 -0.75 4.56 4.41 1xbwB1 TYR 105 HB2 -0.14 0.08 -0.12 -0.04 3.06 2.85 1xbwB1 TYR 105 HB3 0.00 -0.04 -0.01 -0.04 2.98 2.89 1xbwB1 TYR 105 HD2 0.01 -0.01 -0.19 -0.04 7.15 6.93 1xbwB1 TYR 105 HE2 0.01 -0.05 -0.12 -0.04 6.85 6.65 1xbwB1 MET 106 H -0.62 0.24 0.12 -0.55 8.47 7.65 1xbwB1 MET 106 HA -0.10 0.17 0.99 -0.75 4.52 4.83 1xbwB1 MET 106 HB2 -0.18 -0.01 -0.06 -0.04 2.15 1.86 1xbwB1 MET 106 HB3 -0.18 0.04 -0.05 -0.04 2.03 1.80 1xbwB1 MET 106 HG2 -0.08 0.04 -0.04 -0.04 2.63 2.51 1xbwB1 MET 106 HG3 -0.06 -0.04 0.04 -0.04 2.56 2.46 1xbwB1 MET 106 HE3 0.06 -0.01 0.01 -0.04 2.10 2.12 1xbwB1 LYS 107 H -0.04 0.18 0.05 -0.55 8.42 8.06 1xbwB1 LYS 107 HA -0.01 0.05 0.19 -0.75 4.32 3.80 1xbwB1 LYS 107 HB2 -0.13 0.29 0.32 -0.04 1.87 2.31 1xbwB1 LYS 107 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.79 1xbwB1 LYS 107 HG2 -0.12 0.02 -0.41 -0.04 1.46 0.92 1xbwB1 LYS 107 HG3 -0.06 0.02 -0.07 -0.04 1.46 1.31 1xbwB1 LYS 107 HD2 -0.05 -0.10 -0.04 -0.04 1.69 1.46 1xbwB1 LYS 107 HD3 -0.05 0.04 -0.05 -0.04 1.68 1.58 1xbwB1 LYS 107 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1xbwB1 LYS 107 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98