============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 4 1.000 2.718 -5.300 44.004 -99.200 -91.000 PHE 24 1.000 -0.057 -4.011 24.635 -99.200 -91.000 TYR 25 0.840 1.530 3.812 23.600 -99.200 -91.000 HIS 28 0.900 -8.163 -1.039 28.116 -99.200 -91.000 PHE 36 1.000 -2.902 3.763 37.725 -99.200 -91.000 PHE 40 1.000 6.373 5.479 34.550 -99.200 -91.000 PHE 50 1.000 14.013 -10.792 23.154 -99.200 -91.000 TRP 59 1.040 -0.632 -1.337 40.981 -99.200 -91.000 TRP6 59 1.020 -2.917 -1.027 40.437 -99.200 -91.000 PHE 65 1.000 -0.898 -6.637 40.223 -99.200 -91.000 TRP 68 1.040 -6.475 -3.265 37.335 -99.200 -91.000 TRP6 68 1.020 -4.360 -3.904 36.491 -99.200 -91.000 TYR 82 0.840 9.666 -5.831 39.379 -99.200 -91.000 TYR 86 0.840 14.717 6.828 47.236 -99.200 -91.000 TYR 88 0.840 13.680 13.216 44.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbwC1 THR 0 HA -0.02 -0.00 0.12 -0.75 4.39 3.73 1xbwC1 THR 0 HB 0.02 -0.09 0.04 -0.04 4.32 4.25 1xbwC1 THR 0 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 1xbwC1 MET 1 H -0.04 0.19 -0.04 -0.55 8.47 8.04 1xbwC1 MET 1 HA 0.01 0.02 0.25 -0.75 4.52 4.05 1xbwC1 MET 1 HB2 -0.05 0.02 -0.05 -0.04 2.15 2.04 1xbwC1 MET 1 HB3 -0.04 -0.05 0.00 -0.04 2.03 1.90 1xbwC1 MET 1 HG2 -0.12 -0.03 -0.04 -0.04 2.63 2.40 1xbwC1 MET 1 HG3 -0.08 0.08 -0.05 -0.04 2.56 2.47 1xbwC1 MET 1 HE3 -0.09 -0.01 -0.13 -0.04 2.10 1.83 1xbwC1 LYS 2 H 0.13 0.26 0.22 -0.55 8.42 8.48 1xbwC1 LYS 2 HA 0.08 0.31 1.04 -0.75 4.32 5.00 1xbwC1 LYS 2 HB2 0.13 0.09 -0.09 -0.04 1.87 1.96 1xbwC1 LYS 2 HB3 0.12 -0.13 0.10 -0.04 1.79 1.84 1xbwC1 LYS 2 HG2 0.05 0.29 -0.13 -0.04 1.46 1.63 1xbwC1 LYS 2 HG3 0.06 -0.09 0.05 -0.04 1.46 1.44 1xbwC1 LYS 2 HD2 0.06 -0.11 0.08 -0.04 1.69 1.68 1xbwC1 LYS 2 HD3 0.05 0.17 0.05 -0.04 1.68 1.90 1xbwC1 LYS 2 HE2 0.03 -0.11 0.03 -0.04 2.99 2.90 1xbwC1 LYS 2 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1xbwC1 PHE 3 H 0.28 0.52 0.18 -0.55 8.34 8.76 1xbwC1 PHE 3 HA 0.11 0.25 0.93 -0.75 4.62 5.15 1xbwC1 PHE 3 HB2 0.11 -0.08 -0.37 -0.04 3.15 2.77 1xbwC1 PHE 3 HB3 0.23 -0.09 -0.26 -0.04 3.06 2.90 1xbwC1 PHE 3 HD2 0.05 -0.02 -0.16 -0.04 7.28 7.11 1xbwC1 PHE 3 HE2 -0.55 -0.01 -0.11 -0.04 7.38 6.68 1xbwC1 PHE 3 HZ -0.08 0.00 -0.03 -0.04 7.32 7.17 1xbwC1 MET 4 H -0.59 0.60 0.25 -0.55 8.47 8.18 1xbwC1 MET 4 HA 0.11 0.33 1.06 -0.75 4.52 5.28 1xbwC1 MET 4 HB2 -0.05 -0.01 -0.21 -0.04 2.15 1.83 1xbwC1 MET 4 HB3 -0.09 -0.07 -0.07 -0.04 2.03 1.76 1xbwC1 MET 4 HG2 0.00 0.07 -0.26 -0.04 2.63 2.41 1xbwC1 MET 4 HG3 0.01 0.03 -0.14 -0.04 2.56 2.41 1xbwC1 MET 4 HE3 -0.10 -0.00 -0.16 -0.04 2.10 1.80 1xbwC1 ALA 5 H 0.15 0.62 0.39 -0.55 8.40 9.02 1xbwC1 ALA 5 HA -0.22 0.21 1.10 -0.75 4.34 4.68 1xbwC1 ALA 5 HB3 -0.34 -0.01 0.04 -0.04 1.41 1.06 1xbwC1 GLU 6 H 0.07 0.76 0.39 -0.55 8.60 9.27 1xbwC1 GLU 6 HA 0.15 0.33 1.11 -0.75 4.29 5.13 1xbwC1 GLU 6 HB2 0.18 -0.00 -0.14 -0.04 2.09 2.09 1xbwC1 GLU 6 HB3 0.25 0.00 0.09 -0.04 1.99 2.29 1xbwC1 GLU 6 HG2 0.10 -0.04 -0.56 -0.04 2.34 1.80 1xbwC1 GLU 6 HG3 0.09 -0.01 -0.24 -0.04 2.34 2.14 1xbwC1 ASN 7 H 0.14 0.64 0.30 -0.55 8.53 9.06 1xbwC1 ASN 7 HA 0.10 0.21 0.97 -0.75 4.76 5.28 1xbwC1 ASN 7 HB2 0.20 0.01 0.11 -0.04 2.88 3.15 1xbwC1 ASN 7 HB3 0.09 -0.07 0.29 -0.04 2.79 3.06 1xbwC1 ASN 7 HD21 0.05 -0.03 -0.13 -0.04 7.03 6.87 1xbwC1 ASN 7 HD22 0.07 0.12 -0.01 -0.04 7.74 7.88 1xbwC1 ARG 8 H 0.05 0.83 0.33 -0.55 8.46 9.12 1xbwC1 ARG 8 HA 0.02 0.18 1.00 -0.75 4.34 4.79 1xbwC1 ARG 8 HB2 0.06 -0.04 -0.05 -0.04 1.90 1.83 1xbwC1 ARG 8 HB3 0.04 -0.02 0.11 -0.04 1.80 1.89 1xbwC1 ARG 8 HG2 0.04 -0.00 -0.37 -0.04 1.67 1.30 1xbwC1 ARG 8 HG3 0.06 -0.00 -0.10 -0.04 1.67 1.58 1xbwC1 ARG 8 HD2 0.04 -0.02 -0.11 -0.04 3.22 3.09 1xbwC1 ARG 8 HD3 0.06 -0.02 -0.13 -0.04 3.22 3.09 1xbwC1 LEU 9 H -0.01 0.77 0.41 -0.55 8.37 8.99 1xbwC1 LEU 9 HA 0.00 0.33 1.12 -0.75 4.35 5.05 1xbwC1 LEU 9 HB2 -0.07 -0.09 0.15 -0.04 1.64 1.59 1xbwC1 LEU 9 HB3 -0.01 0.00 0.00 -0.04 1.64 1.60 1xbwC1 LEU 9 HG -0.14 0.05 -0.23 -0.04 1.64 1.28 1xbwC1 LEU 9 HD13 -0.46 -0.01 -0.07 -0.04 0.93 0.34 1xbwC1 LEU 9 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 1xbwC1 THR 10 H 0.02 0.65 0.36 -0.55 8.28 8.76 1xbwC1 THR 10 HA 0.12 0.21 1.01 -0.75 4.39 4.97 1xbwC1 THR 10 HB -0.05 -0.10 0.17 -0.04 4.32 4.30 1xbwC1 THR 10 HG23 -0.18 0.01 -0.09 -0.04 1.22 0.92 1xbwC1 LEU 11 H 0.16 0.85 0.38 -0.55 8.37 9.22 1xbwC1 LEU 11 HA 0.06 0.20 1.21 -0.75 4.35 5.07 1xbwC1 LEU 11 HB2 0.09 -0.13 -0.10 -0.04 1.64 1.47 1xbwC1 LEU 11 HB3 0.08 0.00 -0.10 -0.04 1.64 1.58 1xbwC1 LEU 11 HG 0.08 0.07 -0.58 -0.04 1.64 1.17 1xbwC1 LEU 11 HD13 0.08 -0.05 -0.36 -0.04 0.93 0.56 1xbwC1 LEU 11 HD23 0.12 -0.02 -0.25 -0.04 0.89 0.70 1xbwC1 THR 12 H 0.06 0.50 0.32 -0.55 8.28 8.61 1xbwC1 THR 12 HA 0.08 0.07 0.53 -0.75 4.39 4.31 1xbwC1 THR 12 HB 0.05 -0.08 0.08 -0.04 4.32 4.32 1xbwC1 THR 12 HG23 0.04 0.05 0.03 -0.04 1.22 1.30 1xbwC1 LYS 13 H 0.08 0.25 0.25 -0.55 8.42 8.44 1xbwC1 LYS 13 HA 0.05 -0.09 0.22 -0.75 4.32 3.75 1xbwC1 LYS 13 HB2 0.06 0.18 -0.24 -0.04 1.87 1.82 1xbwC1 LYS 13 HB3 0.04 -0.01 0.10 -0.04 1.79 1.89 1xbwC1 LYS 13 HG2 0.01 0.03 -0.03 -0.04 1.46 1.42 1xbwC1 LYS 13 HG3 0.02 -0.03 -0.29 -0.04 1.46 1.11 1xbwC1 LYS 13 HD2 -0.01 -0.22 -0.07 -0.04 1.69 1.35 1xbwC1 LYS 13 HD3 -0.03 0.13 -0.13 -0.04 1.68 1.61 1xbwC1 LYS 13 HE2 -0.02 0.02 0.04 -0.04 2.99 3.00 1xbwC1 LYS 13 HE3 -0.01 -0.12 -0.01 -0.04 2.99 2.81 1xbwC1 GLY 14 H 0.03 0.07 0.14 -0.55 8.43 8.12 1xbwC1 GLY 14 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 1xbwC1 GLY 14 HA3 0.02 0.15 0.42 -0.51 4.01 4.09 1xbwC1 THR 15 H 0.05 0.25 -0.06 -0.55 8.28 7.97 1xbwC1 THR 15 HA 0.03 0.27 0.99 -0.75 4.39 4.92 1xbwC1 THR 15 HB 0.04 -0.05 0.06 -0.04 4.32 4.33 1xbwC1 THR 15 HG23 0.03 0.05 -0.17 -0.04 1.22 1.09 1xbwC1 ALA 16 H 0.05 0.04 0.02 -0.55 8.40 7.97 1xbwC1 ALA 16 HA 0.09 0.09 0.24 -0.75 4.34 4.01 1xbwC1 ALA 16 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 1xbwC1 LYS 17 H 0.04 0.04 -0.21 -0.55 8.42 7.73 1xbwC1 LYS 17 HA 0.04 0.04 0.27 -0.75 4.32 3.91 1xbwC1 LYS 17 HB2 0.03 -0.01 0.00 -0.04 1.87 1.85 1xbwC1 LYS 17 HB3 0.02 0.01 -0.16 -0.04 1.79 1.63 1xbwC1 LYS 17 HG2 0.02 0.05 -0.38 -0.04 1.46 1.11 1xbwC1 LYS 17 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 1xbwC1 LYS 17 HD2 0.02 0.05 -0.05 -0.04 1.69 1.67 1xbwC1 LYS 17 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1xbwC1 LYS 17 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1xbwC1 LYS 17 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1xbwC1 ASP 18 H 0.02 0.13 -0.48 -0.55 8.40 7.52 1xbwC1 ASP 18 HA -0.01 0.11 0.69 -0.75 4.63 4.66 1xbwC1 ASP 18 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 1xbwC1 ASP 18 HB3 -0.00 0.00 0.07 -0.04 2.70 2.73 1xbwC1 ILE 19 H 0.01 0.22 0.14 -0.55 8.25 8.06 1xbwC1 ILE 19 HA -0.08 0.02 0.32 -0.75 4.18 3.70 1xbwC1 ILE 19 HB -0.03 -0.01 0.17 -0.04 1.89 1.97 1xbwC1 ILE 19 HG12 0.08 0.11 -0.06 -0.04 1.49 1.58 1xbwC1 ILE 19 HG13 0.16 0.00 -0.42 -0.04 1.21 0.91 1xbwC1 ILE 19 HG23 0.01 0.03 0.11 -0.04 0.93 1.04 1xbwC1 ILE 19 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 1xbwC1 ILE 20 H -0.01 0.48 -0.71 -0.55 8.25 7.46 1xbwC1 ILE 20 HA 0.31 0.09 0.47 -0.75 4.18 4.30 1xbwC1 ILE 20 HB 0.11 -0.07 -0.17 -0.04 1.89 1.72 1xbwC1 ILE 20 HG12 0.19 -0.02 -0.14 -0.04 1.49 1.47 1xbwC1 ILE 20 HG13 0.28 -0.02 -0.02 -0.04 1.21 1.40 1xbwC1 ILE 20 HG23 -0.04 0.06 -0.20 -0.04 0.93 0.72 1xbwC1 ILE 20 HD13 0.22 -0.00 -0.19 -0.04 0.88 0.86 1xbwC1 GLU 21 H -0.25 0.42 -0.03 -0.55 8.60 8.20 1xbwC1 GLU 21 HA -1.36 0.07 0.45 -0.75 4.29 2.70 1xbwC1 GLU 21 HB2 -0.21 0.08 0.07 -0.04 2.09 1.99 1xbwC1 GLU 21 HB3 -0.23 -0.02 0.06 -0.04 1.99 1.76 1xbwC1 GLU 21 HG2 -0.28 -0.02 0.05 -0.04 2.34 2.05 1xbwC1 GLU 21 HG3 -0.26 0.05 0.08 -0.04 2.34 2.18 1xbwC1 ARG 22 H -0.37 0.28 -0.49 -0.55 8.46 7.32 1xbwC1 ARG 22 HA -0.21 0.05 0.37 -0.75 4.34 3.79 1xbwC1 ARG 22 HB2 -0.88 0.05 -0.06 -0.04 1.90 0.97 1xbwC1 ARG 22 HB3 -0.28 -0.02 0.09 -0.04 1.80 1.55 1xbwC1 ARG 22 HG2 -0.25 -0.16 -0.02 -0.04 1.67 1.20 1xbwC1 ARG 22 HG3 -0.44 0.74 0.12 -0.04 1.67 2.05 1xbwC1 ARG 22 HD2 -0.14 -0.03 0.01 -0.04 3.22 3.02 1xbwC1 ARG 22 HD3 -0.13 -0.07 0.07 -0.04 3.22 3.05 1xbwC1 PHE 23 H -0.22 0.28 -0.75 -0.55 8.34 7.09 1xbwC1 PHE 23 HA 0.15 0.22 0.84 -0.75 4.62 5.08 1xbwC1 PHE 23 HB2 0.14 0.15 0.02 -0.04 3.15 3.41 1xbwC1 PHE 23 HB3 0.17 -0.05 0.08 -0.04 3.06 3.22 1xbwC1 PHE 23 HD2 0.08 0.07 0.01 -0.04 7.28 7.40 1xbwC1 PHE 23 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.29 1xbwC1 PHE 23 HZ 0.04 -0.04 -0.07 -0.04 7.32 7.22 1xbwC1 TYR 24 H 0.09 0.41 -0.09 -0.55 8.29 8.16 1xbwC1 TYR 24 HA 0.08 0.08 0.51 -0.75 4.56 4.48 1xbwC1 TYR 24 HB2 0.02 0.11 0.09 -0.04 3.06 3.24 1xbwC1 TYR 24 HB3 0.03 -0.04 0.12 -0.04 2.98 3.04 1xbwC1 TYR 24 HD2 0.09 -0.02 -0.15 -0.04 7.15 7.03 1xbwC1 TYR 24 HE2 0.08 -0.00 -0.08 -0.04 6.85 6.81 1xbwC1 THR 25 H 0.12 0.12 -0.55 -0.55 8.28 7.42 1xbwC1 THR 25 HA -0.05 0.04 0.48 -0.75 4.39 4.12 1xbwC1 THR 25 HB -0.12 0.11 0.06 -0.04 4.32 4.33 1xbwC1 THR 25 HG23 -0.54 -0.03 -0.16 -0.04 1.22 0.46 1xbwC1 ARG 26 H -0.06 0.20 0.09 -0.55 8.46 8.15 1xbwC1 ARG 26 HA 0.07 0.23 0.68 -0.75 4.34 4.57 1xbwC1 ARG 26 HB2 -0.07 -0.06 0.29 -0.04 1.90 2.02 1xbwC1 ARG 26 HB3 -0.14 -0.10 0.09 -0.04 1.80 1.62 1xbwC1 ARG 26 HG2 -0.01 0.09 -0.14 -0.04 1.67 1.57 1xbwC1 ARG 26 HG3 -0.01 0.14 0.05 -0.04 1.67 1.81 1xbwC1 ARG 26 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.06 1xbwC1 ARG 26 HD3 -0.03 0.07 0.01 -0.04 3.22 3.22 1xbwC1 HIS 27 H 0.33 0.40 -0.13 -0.55 8.41 8.46 1xbwC1 HIS 27 HA 0.03 0.04 0.21 -0.75 4.63 4.16 1xbwC1 HIS 27 HB2 0.12 0.03 0.11 -0.04 3.26 3.49 1xbwC1 HIS 27 HB3 0.07 0.03 0.12 -0.04 3.20 3.36 1xbwC1 HIS 27 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.94 1xbwC1 HIS 27 HE1 0.09 0.13 0.08 -0.04 7.75 8.01 1xbwC1 GLY 28 H -0.01 1.10 0.76 -0.55 8.43 9.73 1xbwC1 GLY 28 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 1xbwC1 GLY 28 HA3 0.04 0.11 0.49 -0.51 4.01 4.13 1xbwC1 ILE 29 H -0.12 0.11 -0.33 -0.55 8.25 7.36 1xbwC1 ILE 29 HA -0.13 0.24 0.49 -0.75 4.18 4.01 1xbwC1 ILE 29 HB -0.13 0.04 -0.12 -0.04 1.89 1.64 1xbwC1 ILE 29 HG12 -1.20 -0.04 -0.08 -0.04 1.49 0.13 1xbwC1 ILE 29 HG13 -0.91 0.07 -0.01 -0.04 1.21 0.32 1xbwC1 ILE 29 HG23 -0.72 -0.00 -0.15 -0.04 0.93 0.01 1xbwC1 ILE 29 HD13 -0.96 0.00 -0.09 -0.04 0.88 -0.20 1xbwC1 GLU 30 H -0.29 0.06 -0.11 -0.55 8.60 7.71 1xbwC1 GLU 30 HA -0.30 0.12 0.33 -0.75 4.29 3.69 1xbwC1 GLU 30 HB2 0.05 0.08 0.07 -0.04 2.09 2.25 1xbwC1 GLU 30 HB3 -0.10 -0.03 0.07 -0.04 1.99 1.88 1xbwC1 GLU 30 HG2 -0.04 0.07 -0.34 -0.04 2.34 2.00 1xbwC1 GLU 30 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.25 1xbwC1 THR 31 H -0.08 0.14 -0.81 -0.55 8.28 6.98 1xbwC1 THR 31 HA 0.01 0.15 0.53 -0.75 4.39 4.32 1xbwC1 THR 31 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 1xbwC1 THR 31 HG23 -0.00 -0.04 -0.06 -0.04 1.22 1.08 1xbwC1 LEU 32 H 0.01 0.29 -0.61 -0.55 8.37 7.50 1xbwC1 LEU 32 HA 0.11 0.12 0.85 -0.75 4.35 4.68 1xbwC1 LEU 32 HB2 0.08 0.29 0.13 -0.04 1.64 2.10 1xbwC1 LEU 32 HB3 0.32 -0.23 -0.02 -0.04 1.64 1.67 1xbwC1 LEU 32 HG 0.22 -0.06 0.03 -0.04 1.64 1.79 1xbwC1 LEU 32 HD13 0.12 0.07 -0.18 -0.04 0.93 0.90 1xbwC1 LEU 32 HD23 0.35 0.01 0.01 -0.04 0.89 1.22 1xbwC1 GLU 33 H 0.11 0.14 0.14 -0.55 8.60 8.45 1xbwC1 GLU 33 HA 0.07 0.16 0.39 -0.75 4.29 4.16 1xbwC1 GLU 33 HB2 0.06 0.04 0.05 -0.04 2.09 2.20 1xbwC1 GLU 33 HB3 0.07 0.04 0.13 -0.04 1.99 2.19 1xbwC1 GLU 33 HG2 0.12 -0.10 0.14 -0.04 2.34 2.45 1xbwC1 GLU 33 HG3 0.11 0.01 -0.10 -0.04 2.34 2.32 1xbwC1 GLY 34 H 0.23 0.04 -0.09 -0.55 8.43 8.05 1xbwC1 GLY 34 HA2 0.17 0.12 0.46 -0.51 4.01 4.25 1xbwC1 GLY 34 HA3 0.33 -0.14 0.31 -0.51 4.01 4.01 1xbwC1 PHE 35 H 0.25 0.21 -0.51 -0.55 8.34 7.74 1xbwC1 PHE 35 HA -0.89 0.04 0.58 -0.75 4.62 3.60 1xbwC1 PHE 35 HB2 -0.50 -0.05 0.05 -0.04 3.15 2.60 1xbwC1 PHE 35 HB3 -0.23 0.21 0.12 -0.04 3.06 3.11 1xbwC1 PHE 35 HD2 -1.08 0.06 -0.07 -0.04 7.28 6.14 1xbwC1 PHE 35 HE2 -0.42 0.02 -0.12 -0.04 7.38 6.81 1xbwC1 PHE 35 HZ -0.32 -0.04 -0.28 -0.04 7.32 6.64 1xbwC1 ASP 36 H -1.08 0.64 0.42 -0.55 8.40 7.83 1xbwC1 ASP 36 HA -0.43 0.27 1.01 -0.75 4.63 4.73 1xbwC1 ASP 36 HB2 -0.37 -0.05 -0.15 -0.04 2.71 2.10 1xbwC1 ASP 36 HB3 -0.29 -0.03 -0.03 -0.04 2.70 2.31 1xbwC1 GLY 37 H -1.67 0.23 0.32 -0.55 8.43 6.77 1xbwC1 GLY 37 HA2 -0.72 0.06 0.35 -0.51 4.01 3.20 1xbwC1 GLY 37 HA3 -0.56 0.12 0.51 -0.51 4.01 3.58 1xbwC1 MET 38 H -0.44 0.30 0.26 -0.55 8.47 8.04 1xbwC1 MET 38 HA -0.15 0.29 0.87 -0.75 4.52 4.78 1xbwC1 MET 38 HB2 0.04 0.10 0.11 -0.04 2.15 2.36 1xbwC1 MET 38 HB3 0.15 -0.05 -0.18 -0.04 2.03 1.91 1xbwC1 MET 38 HG2 -0.02 -0.08 -0.04 -0.04 2.63 2.45 1xbwC1 MET 38 HG3 -0.03 0.03 -0.28 -0.04 2.56 2.23 1xbwC1 MET 38 HE3 0.13 0.03 -0.13 -0.04 2.10 2.08 1xbwC1 PHE 39 H 0.11 0.65 0.41 -0.55 8.34 8.96 1xbwC1 PHE 39 HA -0.03 0.13 0.78 -0.75 4.62 4.75 1xbwC1 PHE 39 HB2 -0.03 -0.06 0.04 -0.04 3.15 3.06 1xbwC1 PHE 39 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.98 1xbwC1 PHE 39 HD2 -0.06 0.00 -0.08 -0.04 7.28 7.10 1xbwC1 PHE 39 HE2 -0.08 -0.01 -0.09 -0.04 7.38 7.16 1xbwC1 PHE 39 HZ -0.08 -0.01 -0.06 -0.04 7.32 7.13 1xbwC1 VAL 40 H 0.10 0.28 0.16 -0.55 8.24 8.23 1xbwC1 VAL 40 HA 0.14 0.34 1.14 -0.75 4.13 5.00 1xbwC1 VAL 40 HB 0.15 -0.05 0.12 -0.04 2.12 2.29 1xbwC1 VAL 40 HG13 0.31 0.00 -0.12 -0.04 0.97 1.13 1xbwC1 VAL 40 HG23 0.23 0.01 -0.15 -0.04 0.95 1.00 1xbwC1 THR 41 H 0.09 0.59 0.33 -0.55 8.28 8.74 1xbwC1 THR 41 HA 0.07 0.23 1.03 -0.75 4.39 4.97 1xbwC1 THR 41 HB 0.02 -0.00 -0.00 -0.04 4.32 4.30 1xbwC1 THR 41 HG23 0.01 0.01 -0.17 -0.04 1.22 1.03 1xbwC1 GLN 42 H 0.05 0.27 0.15 -0.55 8.47 8.39 1xbwC1 GLN 42 HA 0.05 0.31 0.98 -0.75 4.36 4.95 1xbwC1 GLN 42 HB2 0.07 -0.02 0.08 -0.04 2.15 2.24 1xbwC1 GLN 42 HB3 0.04 0.02 0.01 -0.04 2.02 2.06 1xbwC1 GLN 42 HG2 0.06 0.02 0.04 -0.04 2.40 2.49 1xbwC1 GLN 42 HG3 0.11 0.03 -0.11 -0.04 2.39 2.38 1xbwC1 GLN 42 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 1xbwC1 GLN 42 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 1xbwC1 THR 43 H 0.02 0.42 0.21 -0.55 8.28 8.38 1xbwC1 THR 43 HA -0.01 0.03 0.43 -0.75 4.39 4.09 1xbwC1 THR 43 HB -0.04 -0.06 0.06 -0.04 4.32 4.25 1xbwC1 THR 43 HG23 -0.03 0.05 -0.06 -0.04 1.22 1.14 1xbwC1 LEU 44 H -0.02 0.13 0.21 -0.55 8.37 8.14 1xbwC1 LEU 44 HA -0.03 0.12 0.79 -0.75 4.35 4.48 1xbwC1 LEU 44 HB2 -0.02 0.01 0.11 -0.04 1.64 1.69 1xbwC1 LEU 44 HB3 -0.02 -0.00 0.08 -0.04 1.64 1.66 1xbwC1 LEU 44 HG -0.01 0.04 0.09 -0.04 1.64 1.72 1xbwC1 LEU 44 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1xbwC1 LEU 44 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1xbwC1 GLU 45 H -0.04 0.15 0.17 -0.55 8.60 8.33 1xbwC1 GLU 45 HA -0.05 0.04 0.30 -0.75 4.29 3.83 1xbwC1 GLU 45 HB2 -0.04 0.21 0.11 -0.04 2.09 2.32 1xbwC1 GLU 45 HB3 -0.04 -0.01 0.18 -0.04 1.99 2.08 1xbwC1 GLU 45 HG2 -0.03 -0.11 -0.37 -0.04 2.34 1.79 1xbwC1 GLU 45 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.24 1xbwC1 GLN 46 H -0.11 0.11 -0.23 -0.55 8.47 7.69 1xbwC1 GLN 46 HA -0.22 0.07 0.65 -0.75 4.36 4.12 1xbwC1 GLN 46 HB2 -0.21 -0.02 -0.11 -0.04 2.15 1.77 1xbwC1 GLN 46 HB3 -0.33 0.17 0.17 -0.04 2.02 2.00 1xbwC1 GLN 46 HG2 -0.85 -0.05 -0.18 -0.04 2.40 1.28 1xbwC1 GLN 46 HG3 -1.41 -0.09 -0.18 -0.04 2.39 0.67 1xbwC1 GLN 46 HE21 0.02 0.02 -0.08 -0.04 6.97 6.89 1xbwC1 GLN 46 HE22 -0.03 -0.04 -0.10 -0.04 7.69 7.47 1xbwC1 GLU 47 H -0.16 0.18 0.17 -0.55 8.60 8.25 1xbwC1 GLU 47 HA -0.07 0.06 0.28 -0.75 4.29 3.81 1xbwC1 GLU 47 HB2 -0.01 -0.27 0.23 -0.04 2.09 1.99 1xbwC1 GLU 47 HB3 -0.01 0.05 0.10 -0.04 1.99 2.10 1xbwC1 GLU 47 HG2 0.01 0.01 0.08 -0.04 2.34 2.40 1xbwC1 GLU 47 HG3 -0.03 0.06 0.12 -0.04 2.34 2.45 1xbwC1 ASP 48 H 0.03 0.07 0.07 -0.55 8.40 8.02 1xbwC1 ASP 48 HA 0.03 0.23 0.82 -0.75 4.63 4.96 1xbwC1 ASP 48 HB2 0.10 0.02 0.19 -0.04 2.71 2.98 1xbwC1 ASP 48 HB3 0.08 -0.01 0.07 -0.04 2.70 2.80 1xbwC1 PHE 49 H -0.32 0.24 -0.30 -0.55 8.34 7.40 1xbwC1 PHE 49 HA 0.01 0.07 0.73 -0.75 4.62 4.68 1xbwC1 PHE 49 HB2 0.02 0.19 0.15 -0.04 3.15 3.47 1xbwC1 PHE 49 HB3 0.01 0.05 -0.12 -0.04 3.06 2.96 1xbwC1 PHE 49 HD2 0.01 0.04 -0.29 -0.04 7.28 7.01 1xbwC1 PHE 49 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 1xbwC1 PHE 49 HZ 0.01 0.02 -0.09 -0.04 7.32 7.22 1xbwC1 ASP 50 H 0.20 0.75 0.10 -0.55 8.40 8.90 1xbwC1 ASP 50 HA -0.02 0.19 0.88 -0.75 4.63 4.94 1xbwC1 ASP 50 HB2 0.09 0.14 -0.05 -0.04 2.71 2.84 1xbwC1 ASP 50 HB3 0.07 0.01 -0.01 -0.04 2.70 2.73 1xbwC1 GLU 51 H 0.03 0.22 0.21 -0.55 8.60 8.52 1xbwC1 GLU 51 HA 0.14 0.35 1.13 -0.75 4.29 5.16 1xbwC1 GLU 51 HB2 0.26 0.02 -0.16 -0.04 2.09 2.17 1xbwC1 GLU 51 HB3 0.06 -0.09 0.09 -0.04 1.99 2.00 1xbwC1 GLU 51 HG2 0.07 -0.04 -0.32 -0.04 2.34 2.01 1xbwC1 GLU 51 HG3 0.12 0.11 -0.05 -0.04 2.34 2.48 1xbwC1 VAL 52 H 0.04 0.75 0.37 -0.55 8.24 8.85 1xbwC1 VAL 52 HA 0.04 0.34 1.17 -0.75 4.13 4.92 1xbwC1 VAL 52 HB -0.05 -0.02 0.10 -0.04 2.12 2.11 1xbwC1 VAL 52 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.74 1xbwC1 VAL 52 HG23 0.09 -0.03 -0.15 -0.04 0.95 0.82 1xbwC1 LYS 53 H 0.03 0.52 0.30 -0.55 8.42 8.72 1xbwC1 LYS 53 HA 0.01 0.36 1.15 -0.75 4.32 5.08 1xbwC1 LYS 53 HB2 0.04 -0.09 0.04 -0.04 1.87 1.82 1xbwC1 LYS 53 HB3 0.05 0.03 -0.09 -0.04 1.79 1.73 1xbwC1 LYS 53 HG2 0.04 0.06 -0.22 -0.04 1.46 1.31 1xbwC1 LYS 53 HG3 0.04 -0.06 -0.32 -0.04 1.46 1.07 1xbwC1 LYS 53 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.51 1xbwC1 LYS 53 HD3 0.04 0.03 -0.14 -0.04 1.68 1.57 1xbwC1 LYS 53 HE2 0.06 0.01 -0.14 -0.04 2.99 2.87 1xbwC1 LYS 53 HE3 0.04 -0.03 -0.14 -0.04 2.99 2.81 1xbwC1 ILE 54 H 0.04 0.63 0.30 -0.55 8.25 8.67 1xbwC1 ILE 54 HA 0.11 0.23 1.09 -0.75 4.18 4.85 1xbwC1 ILE 54 HB 0.13 -0.11 0.30 -0.04 1.89 2.17 1xbwC1 ILE 54 HG12 -0.16 0.06 0.01 -0.04 1.49 1.36 1xbwC1 ILE 54 HG13 -0.06 0.02 0.02 -0.04 1.21 1.15 1xbwC1 ILE 54 HG23 0.21 0.02 -0.03 -0.04 0.93 1.08 1xbwC1 ILE 54 HD13 -0.05 0.03 -0.17 -0.04 0.88 0.65 1xbwC1 LEU 55 H 0.15 0.75 0.31 -0.55 8.37 9.03 1xbwC1 LEU 55 HA 0.14 0.35 1.13 -0.75 4.35 5.22 1xbwC1 LEU 55 HB2 0.22 -0.07 0.14 -0.04 1.64 1.89 1xbwC1 LEU 55 HB3 0.08 0.03 -0.03 -0.04 1.64 1.68 1xbwC1 LEU 55 HG 0.07 -0.02 -0.20 -0.04 1.64 1.45 1xbwC1 LEU 55 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.70 1xbwC1 LEU 55 HD23 0.03 0.00 -0.18 -0.04 0.89 0.70 1xbwC1 THR 56 H 0.20 0.57 0.38 -0.55 8.28 8.89 1xbwC1 THR 56 HA -0.03 0.27 1.22 -0.75 4.39 5.10 1xbwC1 THR 56 HB -0.14 0.03 0.02 -0.04 4.32 4.19 1xbwC1 THR 56 HG23 0.12 0.00 -0.15 -0.04 1.22 1.15 1xbwC1 VAL 57 H -0.45 0.76 0.38 -0.55 8.24 8.37 1xbwC1 VAL 57 HA -0.03 0.23 1.00 -0.75 4.13 4.58 1xbwC1 VAL 57 HB -0.37 -0.09 0.07 -0.04 2.12 1.69 1xbwC1 VAL 57 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.77 1xbwC1 VAL 57 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1xbwC1 TRP 58 H 0.28 0.88 0.44 -0.55 7.97 9.03 1xbwC1 TRP 58 HA 0.01 0.36 1.08 -0.75 4.62 5.32 1xbwC1 TRP 58 HB2 0.31 -0.04 -0.05 -0.04 3.23 3.40 1xbwC1 TRP 58 HB3 0.16 -0.12 0.10 -0.04 3.23 3.33 1xbwC1 TRP 58 HD1 0.21 0.09 -0.28 -0.04 7.22 7.21 1xbwC1 TRP 58 HE1 0.20 0.00 -0.14 -0.04 10.20 10.22 1xbwC1 TRP 58 HE3 0.16 -0.11 -0.50 -0.04 7.59 7.10 1xbwC1 TRP 58 HZ2 -0.94 0.02 -0.09 -0.04 7.44 6.38 1xbwC1 TRP 58 HZ3 0.06 -0.04 -0.16 -0.04 7.13 6.95 1xbwC1 TRP 58 HH2 -1.11 0.06 -0.06 -0.04 7.19 6.03 1xbwC1 LYS 59 H 0.29 0.47 0.32 -0.55 8.42 8.95 1xbwC1 LYS 59 HA 0.11 0.04 0.53 -0.75 4.32 4.24 1xbwC1 LYS 59 HB2 0.12 -0.09 0.06 -0.04 1.87 1.91 1xbwC1 LYS 59 HB3 0.07 0.04 0.09 -0.04 1.79 1.96 1xbwC1 LYS 59 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 1xbwC1 LYS 59 HG3 0.08 0.15 0.10 -0.04 1.46 1.75 1xbwC1 LYS 59 HD2 0.02 0.04 0.02 -0.04 1.69 1.72 1xbwC1 LYS 59 HD3 0.02 0.16 0.00 -0.04 1.68 1.82 1xbwC1 LYS 59 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 1xbwC1 LYS 59 HE3 0.08 -0.08 -0.08 -0.04 2.99 2.87 1xbwC1 SER 60 H 0.27 0.18 -0.00 -0.55 8.46 8.36 1xbwC1 SER 60 HA 0.09 0.24 0.43 -0.75 4.49 4.49 1xbwC1 SER 60 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 1xbwC1 SER 60 HB3 0.06 0.27 -0.17 -0.04 3.93 4.06 1xbwC1 LYS 61 H -0.16 0.28 0.11 -0.55 8.42 8.10 1xbwC1 LYS 61 HA -1.54 0.13 0.42 -0.75 4.32 2.57 1xbwC1 LYS 61 HB2 -0.54 0.08 0.08 -0.04 1.87 1.46 1xbwC1 LYS 61 HB3 -0.24 0.01 0.07 -0.04 1.79 1.59 1xbwC1 LYS 61 HG2 -0.29 -0.04 -0.09 -0.04 1.46 1.00 1xbwC1 LYS 61 HG3 -0.63 0.03 0.02 -0.04 1.46 0.84 1xbwC1 LYS 61 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1xbwC1 LYS 61 HD3 -0.08 0.00 -0.05 -0.04 1.68 1.51 1xbwC1 LYS 61 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1xbwC1 LYS 61 HE3 0.09 0.01 -0.03 -0.04 2.99 3.02 1xbwC1 GLN 62 H -0.12 0.07 -0.22 -0.55 8.47 7.66 1xbwC1 GLN 62 HA -0.11 0.14 0.39 -0.75 4.36 4.03 1xbwC1 GLN 62 HB2 -0.05 0.04 0.05 -0.04 2.15 2.15 1xbwC1 GLN 62 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.94 1xbwC1 GLN 62 HG2 -0.02 0.05 -0.05 -0.04 2.40 2.34 1xbwC1 GLN 62 HG3 -0.03 0.01 -0.18 -0.04 2.39 2.15 1xbwC1 GLN 62 HE21 -0.05 0.06 -0.05 -0.04 6.97 6.88 1xbwC1 GLN 62 HE22 -0.05 -0.02 -0.06 -0.04 7.69 7.52 1xbwC1 ALA 63 H -0.00 0.06 -0.23 -0.55 8.40 7.67 1xbwC1 ALA 63 HA 0.07 0.07 0.34 -0.75 4.34 4.06 1xbwC1 ALA 63 HB3 0.33 0.03 0.07 -0.04 1.41 1.80 1xbwC1 PHE 64 H -0.27 0.21 -0.48 -0.55 8.34 7.25 1xbwC1 PHE 64 HA -1.59 0.06 0.33 -0.75 4.62 2.66 1xbwC1 PHE 64 HB2 -1.05 -0.03 -0.03 -0.04 3.15 2.00 1xbwC1 PHE 64 HB3 -0.64 0.12 0.10 -0.04 3.06 2.59 1xbwC1 PHE 64 HD2 -0.19 0.00 -0.08 -0.04 7.28 6.97 1xbwC1 PHE 64 HE2 0.44 0.01 -0.09 -0.04 7.38 7.70 1xbwC1 PHE 64 HZ 0.17 0.01 -0.10 -0.04 7.32 7.36 1xbwC1 THR 65 H -0.23 0.57 0.01 -0.55 8.28 8.08 1xbwC1 THR 65 HA -0.47 0.04 0.39 -0.75 4.39 3.59 1xbwC1 THR 65 HB -0.15 -0.00 0.01 -0.04 4.32 4.14 1xbwC1 THR 65 HG23 -0.10 0.00 0.02 -0.04 1.22 1.10 1xbwC1 ASP 66 H -0.15 0.57 -0.36 -0.55 8.40 7.91 1xbwC1 ASP 66 HA -0.07 0.04 0.42 -0.75 4.63 4.27 1xbwC1 ASP 66 HB2 0.01 0.11 0.15 -0.04 2.71 2.94 1xbwC1 ASP 66 HB3 0.04 -0.01 -0.05 -0.04 2.70 2.64 1xbwC1 TRP 67 H 0.03 0.42 -0.09 -0.55 7.97 7.78 1xbwC1 TRP 67 HA -0.03 0.02 0.29 -0.75 4.62 4.14 1xbwC1 TRP 67 HB2 0.08 -0.07 0.09 -0.04 3.23 3.28 1xbwC1 TRP 67 HB3 -0.42 0.13 0.12 -0.04 3.23 3.02 1xbwC1 TRP 67 HD1 0.10 0.01 0.02 -0.04 7.22 7.30 1xbwC1 TRP 67 HE1 0.10 -0.02 -0.07 -0.04 10.20 10.18 1xbwC1 TRP 67 HE3 -0.19 0.06 -0.07 -0.04 7.59 7.35 1xbwC1 TRP 67 HZ2 0.18 -0.02 -0.06 -0.04 7.44 7.50 1xbwC1 TRP 67 HZ3 0.79 -0.05 -0.09 -0.04 7.13 7.74 1xbwC1 TRP 67 HH2 0.33 -0.02 -0.07 -0.04 7.19 7.39 1xbwC1 LEU 68 H -0.34 0.21 -0.73 -0.55 8.37 6.96 1xbwC1 LEU 68 HA -0.76 0.02 0.40 -0.75 4.35 3.26 1xbwC1 LEU 68 HB2 -0.37 0.24 0.04 -0.04 1.64 1.51 1xbwC1 LEU 68 HB3 -0.38 -0.08 0.05 -0.04 1.64 1.18 1xbwC1 LEU 68 HG -1.02 0.29 -0.04 -0.04 1.64 0.82 1xbwC1 LEU 68 HD13 -0.48 -0.04 -0.04 -0.04 0.93 0.33 1xbwC1 LEU 68 HD23 -0.80 -0.03 -0.07 -0.04 0.89 -0.05 1xbwC1 LYS 69 H -0.19 0.56 -0.44 -0.55 8.42 7.80 1xbwC1 LYS 69 HA -0.15 0.10 0.91 -0.75 4.32 4.43 1xbwC1 LYS 69 HB2 -0.08 -0.08 0.10 -0.04 1.87 1.77 1xbwC1 LYS 69 HB3 -0.12 -0.03 -0.01 -0.04 1.79 1.58 1xbwC1 LYS 69 HG2 -0.11 0.18 0.22 -0.04 1.46 1.71 1xbwC1 LYS 69 HG3 -0.06 -0.01 0.24 -0.04 1.46 1.59 1xbwC1 LYS 69 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.56 1xbwC1 LYS 69 HD3 -0.06 -0.06 0.04 -0.04 1.68 1.55 1xbwC1 LYS 69 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 1xbwC1 LYS 69 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.95 1xbwC1 SER 70 H -0.15 0.28 -0.22 -0.55 8.46 7.82 1xbwC1 SER 70 HA -0.04 0.01 0.12 -0.75 4.49 3.82 1xbwC1 SER 70 HB2 0.03 -0.06 0.07 -0.04 3.95 3.95 1xbwC1 SER 70 HB3 -0.00 0.18 0.41 -0.04 3.93 4.48 1xbwC1 SER 89 HA 0.02 -0.03 0.20 -0.75 4.49 3.93 1xbwC1 SER 89 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 1xbwC1 SER 89 HB3 0.03 0.07 -0.01 -0.04 3.93 3.97 1xbwC1 PRO 90 HA 0.04 0.12 0.58 -0.51 4.44 4.67 1xbwC1 PRO 90 HB2 0.07 -0.01 -0.05 -0.04 2.28 2.25 1xbwC1 PRO 90 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 1xbwC1 PRO 90 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 1xbwC1 PRO 90 HG3 0.03 0.08 0.03 -0.04 2.03 2.12 1xbwC1 PRO 90 HD2 0.05 0.06 0.17 -0.04 3.68 3.93 1xbwC1 PRO 90 HD3 0.03 0.17 0.16 -0.04 3.65 3.97 1xbwC1 ILE 91 H 0.06 0.11 -0.17 -0.55 8.25 7.70 1xbwC1 ILE 91 HA 0.05 0.09 0.49 -0.75 4.18 4.06 1xbwC1 ILE 91 HB 0.05 0.03 0.08 -0.04 1.89 2.01 1xbwC1 ILE 91 HG12 0.11 -0.02 -0.10 -0.04 1.49 1.44 1xbwC1 ILE 91 HG13 0.10 -0.07 0.03 -0.04 1.21 1.22 1xbwC1 ILE 91 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 1xbwC1 ILE 91 HD13 0.16 0.01 -0.02 -0.04 0.88 1.00 1xbwC1 ILE 92 H 0.03 0.43 0.56 -0.55 8.25 8.72 1xbwC1 ILE 92 HA 0.00 0.07 0.40 -0.75 4.18 3.90 1xbwC1 ILE 92 HB -0.03 -0.05 -0.07 -0.04 1.89 1.70 1xbwC1 ILE 92 HG12 0.01 0.02 -0.02 -0.04 1.49 1.46 1xbwC1 ILE 92 HG13 0.03 0.10 0.05 -0.04 1.21 1.35 1xbwC1 ILE 92 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.71 1xbwC1 ILE 92 HD13 0.03 -0.02 -0.21 -0.04 0.88 0.64 1xbwC1 ASN 93 H -0.00 0.30 0.14 -0.55 8.53 8.43 1xbwC1 ASN 93 HA -0.01 0.17 0.64 -0.75 4.76 4.81 1xbwC1 ASN 93 HB2 -0.05 0.05 -0.30 -0.04 2.88 2.54 1xbwC1 ASN 93 HB3 -0.04 -0.09 -0.03 -0.04 2.79 2.59 1xbwC1 ASN 93 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.88 1xbwC1 ASN 93 HD22 -0.03 -0.05 -0.15 -0.04 7.74 7.47 1xbwC1 ASN 94 H 0.00 0.24 0.11 -0.55 8.53 8.33 1xbwC1 ASN 94 HA 0.01 0.27 1.07 -0.75 4.76 5.36 1xbwC1 ASN 94 HB2 0.03 -0.01 -0.08 -0.04 2.88 2.77 1xbwC1 ASN 94 HB3 0.02 -0.01 0.15 -0.04 2.79 2.91 1xbwC1 ASN 94 HD21 0.05 -0.00 -0.06 -0.04 7.03 6.98 1xbwC1 ASN 94 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.70 1xbwC1 LYS 95 H 0.02 0.79 0.33 -0.55 8.42 9.00 1xbwC1 LYS 95 HA 0.02 0.17 1.00 -0.75 4.32 4.76 1xbwC1 LYS 95 HB2 0.00 -0.03 -0.11 -0.04 1.87 1.70 1xbwC1 LYS 95 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1xbwC1 LYS 95 HG2 0.01 0.05 -0.21 -0.04 1.46 1.27 1xbwC1 LYS 95 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 1xbwC1 LYS 95 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1xbwC1 LYS 95 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.51 1xbwC1 LYS 95 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 1xbwC1 LYS 95 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1xbwC1 VAL 96 H 0.03 0.22 0.22 -0.55 8.24 8.16 1xbwC1 VAL 96 HA 0.08 0.34 1.26 -0.75 4.13 5.06 1xbwC1 VAL 96 HB 0.09 -0.03 0.12 -0.04 2.12 2.26 1xbwC1 VAL 96 HG13 0.21 -0.00 -0.11 -0.04 0.97 1.03 1xbwC1 VAL 96 HG23 0.08 0.01 -0.09 -0.04 0.95 0.91 1xbwC1 ILE 97 H 0.05 0.79 0.42 -0.55 8.25 8.96 1xbwC1 ILE 97 HA -0.09 0.17 0.98 -0.75 4.18 4.48 1xbwC1 ILE 97 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 1xbwC1 ILE 97 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.36 1xbwC1 ILE 97 HG13 -0.03 0.09 -0.23 -0.04 1.21 1.00 1xbwC1 ILE 97 HG23 -0.52 0.01 -0.10 -0.04 0.93 0.28 1xbwC1 ILE 97 HD13 0.04 -0.01 -0.23 -0.04 0.88 0.64 1xbwC1 THR 98 H -0.26 0.20 0.21 -0.55 8.28 7.88 1xbwC1 THR 98 HA -0.32 0.27 1.20 -0.75 4.39 4.78 1xbwC1 THR 98 HB -0.15 0.02 0.08 -0.04 4.32 4.23 1xbwC1 THR 98 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.13 1xbwC1 TYR 99 H -0.55 0.69 0.40 -0.55 8.29 8.28 1xbwC1 TYR 99 HA -0.13 0.17 0.93 -0.75 4.56 4.78 1xbwC1 TYR 99 HB2 -0.19 -0.07 -0.14 -0.04 3.06 2.61 1xbwC1 TYR 99 HB3 -0.10 0.08 0.00 -0.04 2.98 2.92 1xbwC1 TYR 99 HD2 -0.12 0.07 -0.19 -0.04 7.15 6.87 1xbwC1 TYR 99 HE2 -0.04 -0.00 -0.19 -0.04 6.85 6.58 1xbwC1 ASP 100 H 0.08 0.20 0.18 -0.55 8.40 8.32 1xbwC1 ASP 100 HA 0.14 0.19 0.86 -0.75 4.63 5.07 1xbwC1 ASP 100 HB2 0.08 -0.05 0.15 -0.04 2.71 2.86 1xbwC1 ASP 100 HB3 0.09 0.08 -0.06 -0.04 2.70 2.77 1xbwC1 ILE 101 H 0.09 0.72 0.00 -0.55 8.25 8.51 1xbwC1 ILE 101 HA 0.03 0.06 0.70 -0.75 4.18 4.21 1xbwC1 ILE 101 HB 0.05 0.10 -0.06 -0.04 1.89 1.95 1xbwC1 ILE 101 HG12 -0.03 -0.00 -0.28 -0.04 1.49 1.13 1xbwC1 ILE 101 HG13 0.02 -0.12 -0.58 -0.04 1.21 0.49 1xbwC1 ILE 101 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 1xbwC1 ILE 101 HD13 0.01 -0.02 -0.35 -0.04 0.88 0.48 1xbwC1 GLY 102 H 0.06 0.18 0.10 -0.55 8.43 8.22 1xbwC1 GLY 102 HA2 0.08 0.11 0.51 -0.51 4.01 4.20 1xbwC1 GLY 102 HA3 0.08 -0.02 0.30 -0.51 4.01 3.86 1xbwC1 TYR 103 H 0.11 0.15 -0.17 -0.55 8.29 7.83 1xbwC1 TYR 103 HA 0.02 0.11 0.42 -0.75 4.56 4.36 1xbwC1 TYR 103 HB2 0.02 0.18 -0.01 -0.04 3.06 3.20 1xbwC1 TYR 103 HB3 0.01 -0.10 -0.13 -0.04 2.98 2.72 1xbwC1 TYR 103 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 1xbwC1 TYR 103 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.73 1xbwC1 SER 104 H -0.67 0.31 0.16 -0.55 8.46 7.71 1xbwC1 SER 104 HA -0.17 0.12 0.63 -0.75 4.49 4.32 1xbwC1 SER 104 HB2 -0.10 -0.06 -0.00 -0.04 3.95 3.74 1xbwC1 SER 104 HB3 -0.09 0.08 -0.19 -0.04 3.93 3.69 1xbwC1 TYR 105 H -0.03 0.23 0.02 -0.55 8.29 7.95 1xbwC1 TYR 105 HA -0.15 0.08 0.58 -0.75 4.56 4.31 1xbwC1 TYR 105 HB2 -0.16 0.07 -0.22 -0.04 3.06 2.70 1xbwC1 TYR 105 HB3 0.00 -0.04 0.00 -0.04 2.98 2.90 1xbwC1 TYR 105 HD2 0.02 -0.02 -0.31 -0.04 7.15 6.80 1xbwC1 TYR 105 HE2 0.02 0.10 -0.12 -0.04 6.85 6.80 1xbwC1 MET 106 H -0.28 0.19 0.11 -0.55 8.47 7.94 1xbwC1 MET 106 HA 0.05 0.15 0.91 -0.75 4.52 4.88 1xbwC1 MET 106 HB2 -0.11 0.02 0.06 -0.04 2.15 2.08 1xbwC1 MET 106 HB3 -0.04 -0.00 0.01 -0.04 2.03 1.96 1xbwC1 MET 106 HG2 -0.06 -0.08 -0.19 -0.04 2.63 2.25 1xbwC1 MET 106 HG3 -0.06 0.05 -0.05 -0.04 2.56 2.46 1xbwC1 MET 106 HE3 0.01 -0.03 -0.17 -0.04 2.10 1.86 1xbwC1 LYS 107 H 0.05 0.08 0.05 -0.55 8.42 8.06 1xbwC1 LYS 107 HA 0.04 0.05 0.18 -0.75 4.32 3.83 1xbwC1 LYS 107 HB2 -0.05 0.37 0.47 -0.04 1.87 2.61 1xbwC1 LYS 107 HB3 0.01 -0.02 0.10 -0.04 1.79 1.85 1xbwC1 LYS 107 HG2 -0.02 -0.00 -0.05 -0.04 1.46 1.34 1xbwC1 LYS 107 HG3 -0.04 -0.13 -0.46 -0.04 1.46 0.79 1xbwC1 LYS 107 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.52 1xbwC1 LYS 107 HD3 -0.09 0.07 -0.07 -0.04 1.68 1.55 1xbwC1 LYS 107 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1xbwC1 LYS 107 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90