============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 18 0.840 -16.004 18.656 -19.926 -99.200 -91.000 TRP 22 1.040 -0.084 19.522 -17.539 -99.200 -91.000 TRP6 22 1.020 -1.627 18.986 -19.234 -99.200 -91.000 TYR 29 0.840 17.014 18.194 -9.616 -99.200 -91.000 HIS 31 0.900 16.153 28.998 -15.122 -99.200 -91.000 HIS 34 0.900 10.870 20.112 -16.765 -99.200 -91.000 PHE 36 1.000 4.464 19.073 -18.753 -99.200 -91.000 TYR 40 0.840 -7.435 13.879 -24.946 -99.200 -91.000 TRP 47 1.040 -5.422 3.045 -21.655 -99.200 -91.000 TRP6 47 1.020 -5.412 5.291 -20.932 -99.200 -91.000 HIS 59 0.900 2.912 24.056 -15.392 -99.200 -91.000 TYR 72 0.840 -13.277 11.566 -22.959 -99.200 -91.000 TRP 73 1.040 -11.421 5.728 -17.011 -99.200 -91.000 TRP6 73 1.020 -10.922 5.165 -14.775 -99.200 -91.000 TYR 85 0.840 15.801 14.588 -22.571 -99.200 -91.000 TRP 89 1.040 9.584 10.880 -23.508 -99.200 -91.000 TRP6 89 1.020 7.727 12.304 -23.207 -99.200 -91.000 TRP 92 1.040 2.172 6.448 -19.512 -99.200 -91.000 TRP6 92 1.020 1.068 8.309 -20.455 -99.200 -91.000 TRP 98 1.040 -13.249 14.367 -18.056 -99.200 -91.000 TRP6 98 1.020 -11.176 13.856 -19.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c8pA11 MET 1 HA 0.02 -0.05 0.17 -0.75 4.52 3.91 1c8pA11 MET 1 HB2 0.03 0.00 -0.03 -0.04 2.15 2.10 1c8pA11 MET 1 HB3 0.02 -0.13 0.12 -0.04 2.03 2.00 1c8pA11 MET 1 HG2 0.02 0.00 0.05 -0.04 2.63 2.66 1c8pA11 MET 1 HG3 0.02 0.01 0.03 -0.04 2.56 2.58 1c8pA11 MET 1 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.08 1c8pA11 ILE 2 H 0.02 -0.00 0.08 -0.55 8.25 7.80 1c8pA11 ILE 2 HA 0.03 -0.02 0.31 -0.75 4.18 3.74 1c8pA11 ILE 2 HB 0.03 -0.10 0.17 -0.04 1.89 1.94 1c8pA11 ILE 2 HG12 0.04 -0.06 -0.23 -0.04 1.49 1.19 1c8pA11 ILE 2 HG13 0.03 0.42 -0.26 -0.04 1.21 1.36 1c8pA11 ILE 2 HG23 0.04 -0.00 -0.03 -0.04 0.93 0.89 1c8pA11 ILE 2 HD13 0.04 -0.02 -0.18 -0.04 0.88 0.67 1c8pA11 GLN 3 H 0.03 0.12 0.16 -0.55 8.47 8.24 1c8pA11 GLN 3 HA 0.03 0.22 0.87 -0.75 4.36 4.73 1c8pA11 GLN 3 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 1c8pA11 GLN 3 HB3 0.02 0.01 -0.18 -0.04 2.02 1.84 1c8pA11 GLN 3 HG2 0.02 -0.04 -0.21 -0.04 2.40 2.14 1c8pA11 GLN 3 HG3 0.03 -0.02 -0.10 -0.04 2.39 2.25 1c8pA11 GLN 3 HE21 0.04 0.04 -0.06 -0.04 6.97 6.94 1c8pA11 GLN 3 HE22 0.04 0.02 0.03 -0.04 7.69 7.75 1c8pA11 MET 4 H 0.04 0.14 0.14 -0.55 8.47 8.24 1c8pA11 MET 4 HA 0.03 0.02 0.33 -0.75 4.52 4.15 1c8pA11 MET 4 HB2 0.01 -0.02 -0.50 -0.04 2.15 1.61 1c8pA11 MET 4 HB3 0.00 -0.01 0.24 -0.04 2.03 2.22 1c8pA11 MET 4 HG2 0.00 -0.01 0.09 -0.04 2.63 2.68 1c8pA11 MET 4 HG3 0.03 -0.01 0.00 -0.04 2.56 2.54 1c8pA11 MET 4 HE3 -0.04 -0.02 -0.13 -0.04 2.10 1.87 1c8pA11 ALA 5 H 0.00 0.11 0.10 -0.55 8.40 8.07 1c8pA11 ALA 5 HA 0.03 0.11 0.51 -0.75 4.34 4.23 1c8pA11 ALA 5 HB3 0.02 0.03 -0.03 -0.04 1.41 1.38 1c8pA11 PRO 6 HA 0.04 -0.04 0.46 -0.51 4.44 4.39 1c8pA11 PRO 6 HB2 0.09 0.07 0.07 -0.04 2.28 2.47 1c8pA11 PRO 6 HB3 0.09 0.09 0.24 -0.04 2.02 2.40 1c8pA11 PRO 6 HG2 0.11 0.18 -0.24 -0.04 2.03 2.04 1c8pA11 PRO 6 HG3 0.06 -0.17 0.05 -0.04 2.03 1.93 1c8pA11 PRO 6 HD2 0.06 0.19 0.17 -0.04 3.68 4.06 1c8pA11 PRO 6 HD3 0.04 0.10 0.15 -0.04 3.65 3.91 1c8pA11 PRO 7 HA 0.04 0.14 0.54 -0.51 4.44 4.65 1c8pA11 PRO 7 HB2 0.08 0.11 -0.17 -0.04 2.28 2.25 1c8pA11 PRO 7 HB3 0.03 0.02 -0.30 -0.04 2.02 1.73 1c8pA11 PRO 7 HG2 -0.06 0.04 -0.13 -0.04 2.03 1.85 1c8pA11 PRO 7 HG3 0.17 -0.04 -0.02 -0.04 2.03 2.10 1c8pA11 PRO 7 HD2 0.04 0.14 0.09 -0.04 3.68 3.91 1c8pA11 PRO 7 HD3 0.06 -0.01 0.21 -0.04 3.65 3.87 1c8pA11 SER 8 H 0.05 0.23 0.19 -0.55 8.46 8.39 1c8pA11 SER 8 HA 0.08 0.16 0.62 -0.75 4.49 4.59 1c8pA11 SER 8 HB2 0.04 0.04 0.13 -0.04 3.95 4.12 1c8pA11 SER 8 HB3 0.04 -0.06 0.13 -0.04 3.93 4.00 1c8pA11 LEU 9 H 0.08 0.25 0.17 -0.55 8.37 8.32 1c8pA11 LEU 9 HA 0.16 0.10 0.57 -0.75 4.35 4.42 1c8pA11 LEU 9 HB2 0.16 0.07 -0.20 -0.04 1.64 1.63 1c8pA11 LEU 9 HB3 0.15 -0.01 -0.19 -0.04 1.64 1.55 1c8pA11 LEU 9 HG 0.25 0.10 -0.27 -0.04 1.64 1.68 1c8pA11 LEU 9 HD13 0.25 -0.00 -0.28 -0.04 0.93 0.86 1c8pA11 LEU 9 HD23 0.42 -0.04 -0.14 -0.04 0.89 1.09 1c8pA11 ASN 10 H 0.02 0.09 -0.01 -0.55 8.53 8.08 1c8pA11 ASN 10 HA -0.02 0.09 0.57 -0.75 4.76 4.64 1c8pA11 ASN 10 HB2 -0.05 0.04 -0.02 -0.04 2.88 2.80 1c8pA11 ASN 10 HB3 -0.02 0.13 -0.14 -0.04 2.79 2.72 1c8pA11 ASN 10 HD21 -0.10 0.03 -0.18 -0.04 7.03 6.74 1c8pA11 ASN 10 HD22 -0.11 0.02 0.03 -0.04 7.74 7.64 1c8pA11 VAL 11 H -0.14 0.18 0.06 -0.55 8.24 7.79 1c8pA11 VAL 11 HA -0.40 0.14 0.56 -0.75 4.13 3.68 1c8pA11 VAL 11 HB -0.42 0.00 0.14 -0.04 2.12 1.80 1c8pA11 VAL 11 HG13 -1.00 0.00 -0.23 -0.04 0.97 -0.29 1c8pA11 VAL 11 HG23 -1.08 -0.02 -0.12 -0.04 0.95 -0.31 1c8pA11 THR 12 H -0.23 0.85 0.47 -0.55 8.28 8.82 1c8pA11 THR 12 HA -0.14 0.06 0.86 -0.75 4.39 4.41 1c8pA11 THR 12 HB -0.13 0.03 0.06 -0.04 4.32 4.24 1c8pA11 THR 12 HG23 -0.14 0.03 -0.00 -0.04 1.22 1.07 1c8pA11 LYS 13 H -0.16 0.12 0.20 -0.55 8.42 8.03 1c8pA11 LYS 13 HA -0.45 0.30 0.70 -0.75 4.32 4.11 1c8pA11 LYS 13 HB2 -0.19 0.02 0.13 -0.04 1.87 1.79 1c8pA11 LYS 13 HB3 -0.25 -0.14 0.01 -0.04 1.79 1.36 1c8pA11 LYS 13 HG2 -1.17 0.09 -0.10 -0.04 1.46 0.24 1c8pA11 LYS 13 HG3 -0.43 0.01 -0.08 -0.04 1.46 0.92 1c8pA11 LYS 13 HD2 -0.04 0.09 -0.07 -0.04 1.69 1.63 1c8pA11 LYS 13 HD3 -0.10 -0.02 -0.02 -0.04 1.68 1.50 1c8pA11 LYS 13 HE2 -0.35 -0.19 -0.09 -0.04 2.99 2.33 1c8pA11 LYS 13 HE3 -0.11 0.13 -0.10 -0.04 2.99 2.87 1c8pA11 ASP 14 H -0.31 0.19 0.14 -0.55 8.40 7.87 1c8pA11 ASP 14 HA -0.13 0.18 0.66 -0.75 4.63 4.59 1c8pA11 ASP 14 HB2 -0.15 0.06 -0.06 -0.04 2.71 2.52 1c8pA11 ASP 14 HB3 -0.10 -0.03 0.21 -0.04 2.70 2.75 1c8pA11 GLY 15 H -0.16 0.15 0.02 -0.55 8.43 7.89 1c8pA11 GLY 15 HA2 -0.08 0.04 0.34 -0.51 4.01 3.80 1c8pA11 GLY 15 HA3 -0.07 0.19 0.67 -0.51 4.01 4.29 1c8pA11 ASP 16 H -0.21 -0.08 -0.31 -0.55 8.40 7.26 1c8pA11 ASP 16 HA -0.07 0.09 0.35 -0.75 4.63 4.24 1c8pA11 ASP 16 HB2 -0.04 -0.02 -0.44 -0.04 2.71 2.16 1c8pA11 ASP 16 HB3 -0.01 -0.01 -0.07 -0.04 2.70 2.57 1c8pA11 SER 17 H -0.12 0.13 -0.01 -0.55 8.46 7.91 1c8pA11 SER 17 HA 0.06 0.18 0.57 -0.75 4.49 4.54 1c8pA11 SER 17 HB2 -0.03 0.00 0.06 -0.04 3.95 3.94 1c8pA11 SER 17 HB3 -0.09 -0.02 -0.02 -0.04 3.93 3.76 1c8pA11 TYR 18 H 0.16 0.26 0.18 -0.55 8.29 8.34 1c8pA11 TYR 18 HA -0.18 0.30 0.90 -0.75 4.56 4.82 1c8pA11 TYR 18 HB2 -0.17 -0.01 -0.01 -0.04 3.06 2.83 1c8pA11 TYR 18 HB3 -0.44 -0.06 -0.09 -0.04 2.98 2.34 1c8pA11 TYR 18 HD2 -0.17 -0.06 -0.08 -0.04 7.15 6.80 1c8pA11 TYR 18 HE2 0.04 0.10 0.04 -0.04 6.85 6.98 1c8pA11 SER 19 H -0.20 0.40 0.20 -0.55 8.46 8.31 1c8pA11 SER 19 HA -0.18 -0.09 0.68 -0.75 4.49 4.16 1c8pA11 SER 19 HB2 -0.21 0.03 0.05 -0.04 3.95 3.78 1c8pA11 SER 19 HB3 -0.13 0.06 0.14 -0.04 3.93 3.95 1c8pA11 LEU 20 H -0.20 0.08 0.16 -0.55 8.37 7.86 1c8pA11 LEU 20 HA -0.20 0.31 0.82 -0.75 4.35 4.52 1c8pA11 LEU 20 HB2 0.35 -0.01 -0.06 -0.04 1.64 1.89 1c8pA11 LEU 20 HB3 0.12 0.00 -0.08 -0.04 1.64 1.64 1c8pA11 LEU 20 HG 0.17 -0.08 0.04 -0.04 1.64 1.73 1c8pA11 LEU 20 HD13 0.37 0.02 -0.11 -0.04 0.93 1.17 1c8pA11 LEU 20 HD23 -0.33 0.01 -0.21 -0.04 0.89 0.31 1c8pA11 ARG 21 H -0.18 0.43 0.24 -0.55 8.46 8.40 1c8pA11 ARG 21 HA -0.59 0.32 1.07 -0.75 4.34 4.39 1c8pA11 ARG 21 HB2 -0.22 0.01 0.03 -0.04 1.90 1.68 1c8pA11 ARG 21 HB3 -0.16 -0.04 0.22 -0.04 1.80 1.78 1c8pA11 ARG 21 HG2 -0.17 -0.02 -0.09 -0.04 1.67 1.35 1c8pA11 ARG 21 HG3 -0.27 0.08 0.02 -0.04 1.67 1.46 1c8pA11 ARG 21 HD2 -0.16 -0.00 -0.03 -0.04 3.22 2.99 1c8pA11 ARG 21 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.02 1c8pA11 TRP 22 H -1.06 0.27 -0.08 -0.55 7.97 6.55 1c8pA11 TRP 22 HA -0.12 0.21 0.68 -0.75 4.62 4.64 1c8pA11 TRP 22 HB2 -0.20 -0.04 -0.12 -0.04 3.23 2.84 1c8pA11 TRP 22 HB3 -0.11 -0.04 -0.03 -0.04 3.23 3.01 1c8pA11 TRP 22 HD1 -0.87 -0.03 -0.04 -0.04 7.22 6.23 1c8pA11 TRP 22 HE1 -0.91 0.38 -0.18 -0.04 10.20 9.45 1c8pA11 TRP 22 HE3 -0.06 -0.03 -0.21 -0.04 7.59 7.25 1c8pA11 TRP 22 HZ2 -0.06 -0.01 -0.25 -0.04 7.44 7.08 1c8pA11 TRP 22 HZ3 -0.01 -0.06 -0.07 -0.04 7.13 6.95 1c8pA11 TRP 22 HH2 0.03 -0.03 -0.20 -0.04 7.19 6.94 1c8pA11 GLU 23 H 0.01 0.15 0.14 -0.55 8.60 8.35 1c8pA11 GLU 23 HA -0.28 0.16 0.89 -0.75 4.29 4.31 1c8pA11 GLU 23 HB2 -0.03 0.04 -0.02 -0.04 2.09 2.04 1c8pA11 GLU 23 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.02 1c8pA11 GLU 23 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 1c8pA11 GLU 23 HG3 0.07 0.04 -0.01 -0.04 2.34 2.40 1c8pA11 THR 24 H -0.35 0.19 0.13 -0.55 8.28 7.70 1c8pA11 THR 24 HA -0.00 0.10 0.59 -0.75 4.39 4.32 1c8pA11 THR 24 HB -0.03 -0.23 -0.03 -0.04 4.32 3.99 1c8pA11 THR 24 HG23 0.19 0.03 -0.03 -0.04 1.22 1.37 1c8pA11 MET 25 H -0.03 0.19 0.16 -0.55 8.47 8.24 1c8pA11 MET 25 HA -0.02 0.18 0.40 -0.75 4.52 4.32 1c8pA11 MET 25 HB2 -0.06 -0.06 0.11 -0.04 2.15 2.10 1c8pA11 MET 25 HB3 -0.06 0.06 0.05 -0.04 2.03 2.04 1c8pA11 MET 25 HG2 -0.02 0.04 0.02 -0.04 2.63 2.63 1c8pA11 MET 25 HG3 -0.01 0.03 0.02 -0.04 2.56 2.56 1c8pA11 MET 25 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 1c8pA11 LYS 26 H -0.08 -0.01 -0.41 -0.55 8.42 7.37 1c8pA11 LYS 26 HA -0.09 0.02 0.19 -0.75 4.32 3.69 1c8pA11 LYS 26 HB2 -0.05 0.11 0.15 -0.04 1.87 2.05 1c8pA11 LYS 26 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.77 1c8pA11 LYS 26 HG2 0.02 0.07 -0.74 -0.04 1.46 0.77 1c8pA11 LYS 26 HG3 -0.01 0.12 -0.32 -0.04 1.46 1.21 1c8pA11 LYS 26 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 1c8pA11 LYS 26 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1c8pA11 LYS 26 HE2 0.22 -0.10 -0.06 -0.04 2.99 3.01 1c8pA11 LYS 26 HE3 0.13 0.12 -0.04 -0.04 2.99 3.16 1c8pA11 MET 27 H -0.12 0.02 -0.61 -0.55 8.47 7.21 1c8pA11 MET 27 HA -0.28 0.05 0.27 -0.75 4.52 3.81 1c8pA11 MET 27 HB2 -0.11 -0.09 0.27 -0.04 2.15 2.17 1c8pA11 MET 27 HB3 -0.29 0.03 0.00 -0.04 2.03 1.72 1c8pA11 MET 27 HG2 0.06 0.02 -0.76 -0.04 2.63 1.91 1c8pA11 MET 27 HG3 0.27 -0.01 -0.15 -0.04 2.56 2.62 1c8pA11 MET 27 HE3 -0.31 -0.01 -0.11 -0.04 2.10 1.63 1c8pA11 ARG 28 H -0.13 0.77 0.15 -0.55 8.46 8.71 1c8pA11 ARG 28 HA -0.06 0.05 0.22 -0.75 4.34 3.79 1c8pA11 ARG 28 HB2 -0.15 0.12 0.34 -0.04 1.90 2.17 1c8pA11 ARG 28 HB3 -0.06 -0.03 0.13 -0.04 1.80 1.80 1c8pA11 ARG 28 HG2 -0.10 -0.05 -0.63 -0.04 1.67 0.85 1c8pA11 ARG 28 HG3 -0.13 0.12 -0.48 -0.04 1.67 1.13 1c8pA11 ARG 28 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.06 1c8pA11 ARG 28 HD3 -0.05 0.05 -0.06 -0.04 3.22 3.12 1c8pA11 TYR 29 H -0.04 -0.05 -0.03 -0.55 8.29 7.62 1c8pA11 TYR 29 HA 0.01 0.27 0.80 -0.75 4.56 4.88 1c8pA11 TYR 29 HB2 0.01 -0.18 0.11 -0.04 3.06 2.96 1c8pA11 TYR 29 HB3 0.01 0.03 -0.02 -0.04 2.98 2.95 1c8pA11 TYR 29 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1c8pA11 TYR 29 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1c8pA11 GLU 30 H 0.16 -0.07 0.02 -0.55 8.60 8.15 1c8pA11 GLU 30 HA 0.13 0.25 0.63 -0.75 4.29 4.54 1c8pA11 GLU 30 HB2 0.10 -0.13 0.02 -0.04 2.09 2.04 1c8pA11 GLU 30 HB3 0.11 0.05 0.07 -0.04 1.99 2.17 1c8pA11 GLU 30 HG2 0.08 0.36 0.13 -0.04 2.34 2.87 1c8pA11 GLU 30 HG3 0.06 -0.04 -0.16 -0.04 2.34 2.16 1c8pA11 HIS 31 H 0.13 0.10 0.03 -0.55 8.41 8.13 1c8pA11 HIS 31 HA 0.03 0.22 0.68 -0.75 4.63 4.80 1c8pA11 HIS 31 HB2 0.01 -0.05 -0.05 -0.04 3.26 3.13 1c8pA11 HIS 31 HB3 -0.00 -0.00 0.22 -0.04 3.20 3.37 1c8pA11 HIS 31 HD2 0.00 -0.03 0.03 -0.04 6.97 6.94 1c8pA11 HIS 31 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 1c8pA11 ILE 32 H 0.04 0.05 0.04 -0.55 8.25 7.83 1c8pA11 ILE 32 HA -0.09 -0.05 0.54 -0.75 4.18 3.82 1c8pA11 ILE 32 HB -0.07 0.07 -0.05 -0.04 1.89 1.80 1c8pA11 ILE 32 HG12 0.04 -0.02 0.03 -0.04 1.49 1.51 1c8pA11 ILE 32 HG13 0.10 -0.15 0.09 -0.04 1.21 1.21 1c8pA11 ILE 32 HG23 -0.38 0.03 -0.05 -0.04 0.93 0.49 1c8pA11 ILE 32 HD13 0.22 0.03 -0.03 -0.04 0.88 1.06 1c8pA11 ASP 33 H -0.33 -0.11 0.23 -0.55 8.40 7.65 1c8pA11 ASP 33 HA -0.16 0.28 0.78 -0.75 4.63 4.78 1c8pA11 ASP 33 HB2 -0.19 -0.07 0.13 -0.04 2.71 2.54 1c8pA11 ASP 33 HB3 -0.25 0.00 0.03 -0.04 2.70 2.44 1c8pA11 HIS 34 H -0.13 0.27 0.24 -0.55 8.41 8.24 1c8pA11 HIS 34 HA -0.42 0.11 0.73 -0.75 4.63 4.31 1c8pA11 HIS 34 HB2 -0.20 -0.03 -0.03 -0.04 3.26 2.96 1c8pA11 HIS 34 HB3 -0.60 0.04 0.06 -0.04 3.20 2.66 1c8pA11 HIS 34 HD2 -0.27 0.15 -0.06 -0.04 6.97 6.75 1c8pA11 HIS 34 HE1 -0.06 -0.01 -0.24 -0.04 7.75 7.40 1c8pA11 THR 35 H -0.54 0.35 0.26 -0.55 8.28 7.80 1c8pA11 THR 35 HA -0.16 -0.02 1.05 -0.75 4.39 4.51 1c8pA11 THR 35 HB -0.40 -0.04 0.07 -0.04 4.32 3.91 1c8pA11 THR 35 HG23 0.16 0.04 -0.14 -0.04 1.22 1.24 1c8pA11 PHE 36 H 0.14 0.68 0.34 -0.55 8.34 8.95 1c8pA11 PHE 36 HA -0.01 0.41 1.13 -0.75 4.62 5.39 1c8pA11 PHE 36 HB2 -0.04 0.03 0.18 -0.04 3.15 3.27 1c8pA11 PHE 36 HB3 -0.45 -0.06 -0.03 -0.04 3.06 2.48 1c8pA11 PHE 36 HD2 -0.06 -0.01 -0.04 -0.04 7.28 7.13 1c8pA11 PHE 36 HE2 0.06 -0.06 -0.09 -0.04 7.38 7.25 1c8pA11 PHE 36 HZ 0.02 -0.06 -0.07 -0.04 7.32 7.16 1c8pA11 GLU 37 H 0.17 0.37 0.26 -0.55 8.60 8.85 1c8pA11 GLU 37 HA 0.13 0.30 1.11 -0.75 4.29 5.07 1c8pA11 GLU 37 HB2 -0.11 -0.02 0.06 -0.04 2.09 1.98 1c8pA11 GLU 37 HB3 -0.25 -0.04 0.15 -0.04 1.99 1.81 1c8pA11 GLU 37 HG2 -0.29 0.00 -0.06 -0.04 2.34 1.95 1c8pA11 GLU 37 HG3 -0.01 0.12 -0.01 -0.04 2.34 2.39 1c8pA11 ILE 38 H 0.14 0.62 0.27 -0.55 8.25 8.72 1c8pA11 ILE 38 HA 0.17 0.21 0.77 -0.75 4.18 4.58 1c8pA11 ILE 38 HB 0.29 -0.07 0.16 -0.04 1.89 2.24 1c8pA11 ILE 38 HG12 0.21 -0.05 -0.07 -0.04 1.49 1.54 1c8pA11 ILE 38 HG13 -0.51 0.06 -0.05 -0.04 1.21 0.66 1c8pA11 ILE 38 HG23 0.52 -0.02 -0.05 -0.04 0.93 1.34 1c8pA11 ILE 38 HD13 -0.12 -0.05 -0.20 -0.04 0.88 0.47 1c8pA11 GLN 39 H 0.40 0.43 0.22 -0.55 8.47 8.97 1c8pA11 GLN 39 HA 0.17 0.23 0.54 -0.75 4.36 4.56 1c8pA11 GLN 39 HB2 0.36 0.06 -0.32 -0.04 2.15 2.21 1c8pA11 GLN 39 HB3 0.01 -0.08 0.06 -0.04 2.02 1.97 1c8pA11 GLN 39 HG2 0.28 -0.06 -0.18 -0.04 2.40 2.41 1c8pA11 GLN 39 HG3 0.12 0.14 -0.10 -0.04 2.39 2.51 1c8pA11 GLN 39 HE21 -0.00 -0.05 -0.07 -0.04 6.97 6.80 1c8pA11 GLN 39 HE22 0.06 0.13 -0.04 -0.04 7.69 7.80 1c8pA11 TYR 40 H -0.19 0.31 -0.04 -0.55 8.29 7.82 1c8pA11 TYR 40 HA 0.36 0.14 1.01 -0.75 4.56 5.32 1c8pA11 TYR 40 HB2 0.55 0.07 -0.13 -0.04 3.06 3.51 1c8pA11 TYR 40 HB3 0.62 -0.03 -0.07 -0.04 2.98 3.46 1c8pA11 TYR 40 HD2 0.41 -0.06 -0.09 -0.04 7.15 7.38 1c8pA11 TYR 40 HE2 0.22 0.05 -0.02 -0.04 6.85 7.06 1c8pA11 ARG 41 H 0.05 0.92 0.16 -0.55 8.46 9.03 1c8pA11 ARG 41 HA -0.31 0.06 0.69 -0.75 4.34 4.03 1c8pA11 ARG 41 HB2 -0.86 -0.11 -0.08 -0.04 1.90 0.80 1c8pA11 ARG 41 HB3 -1.82 0.31 0.10 -0.04 1.80 0.35 1c8pA11 ARG 41 HG2 -0.72 -0.10 -0.39 -0.04 1.67 0.42 1c8pA11 ARG 41 HG3 -0.76 -0.24 -0.34 -0.04 1.67 0.29 1c8pA11 ARG 41 HD2 -3.31 0.10 -0.11 -0.04 3.22 -0.15 1c8pA11 ARG 41 HD3 -2.02 -0.07 -0.12 -0.04 3.22 0.97 1c8pA11 LYS 42 H -0.48 0.12 0.06 -0.55 8.42 7.56 1c8pA11 LYS 42 HA -0.55 0.24 0.96 -0.75 4.32 4.21 1c8pA11 LYS 42 HB2 -0.37 -0.24 0.08 -0.04 1.87 1.30 1c8pA11 LYS 42 HB3 -0.48 0.17 0.14 -0.04 1.79 1.58 1c8pA11 LYS 42 HG2 -2.10 0.15 -0.12 -0.04 1.46 -0.65 1c8pA11 LYS 42 HG3 -0.81 -0.12 -0.45 -0.04 1.46 0.03 1c8pA11 LYS 42 HD2 -0.26 -0.01 -0.08 -0.04 1.69 1.30 1c8pA11 LYS 42 HD3 -0.22 0.06 -0.12 -0.04 1.68 1.36 1c8pA11 LYS 42 HE2 -0.28 -0.13 -0.08 -0.04 2.99 2.46 1c8pA11 LYS 42 HE3 -0.17 -0.03 -0.07 -0.04 2.99 2.68 1c8pA11 ASP 43 H -0.08 0.26 -0.05 -0.55 8.40 7.99 1c8pA11 ASP 43 HA -0.06 0.14 0.30 -0.75 4.63 4.26 1c8pA11 ASP 43 HB2 0.37 -0.01 0.09 -0.04 2.71 3.12 1c8pA11 ASP 43 HB3 0.01 -0.16 0.15 -0.04 2.70 2.67 1c8pA11 THR 44 H -0.17 -0.13 -0.57 -0.55 8.28 6.86 1c8pA11 THR 44 HA -0.12 0.21 0.77 -0.75 4.39 4.50 1c8pA11 THR 44 HB -0.08 -0.02 0.00 -0.04 4.32 4.18 1c8pA11 THR 44 HG23 -0.13 -0.02 -0.09 -0.04 1.22 0.94 1c8pA11 ALA 45 H -0.26 -0.16 -0.17 -0.55 8.40 7.27 1c8pA11 ALA 45 HA -0.17 0.13 0.51 -0.75 4.34 4.06 1c8pA11 ALA 45 HB3 -0.27 -0.04 0.08 -0.04 1.41 1.14 1c8pA11 THR 46 H -0.17 -0.06 0.14 -0.55 8.28 7.64 1c8pA11 THR 46 HA -0.25 0.33 0.86 -0.75 4.39 4.58 1c8pA11 THR 46 HB -0.01 -0.11 0.07 -0.04 4.32 4.23 1c8pA11 THR 46 HG23 -0.06 0.04 0.01 -0.04 1.22 1.17 1c8pA11 TRP 47 H -0.04 -0.13 0.17 -0.55 7.97 7.42 1c8pA11 TRP 47 HA -0.12 0.08 0.31 -0.75 4.62 4.13 1c8pA11 TRP 47 HB2 -0.12 -0.05 -0.31 -0.04 3.23 2.71 1c8pA11 TRP 47 HB3 -0.13 0.03 -0.08 -0.04 3.23 3.02 1c8pA11 TRP 47 HD1 -0.16 -0.07 0.00 -0.04 7.22 6.96 1c8pA11 TRP 47 HE1 -0.22 -0.03 -0.01 -0.04 10.20 9.90 1c8pA11 TRP 47 HE3 -0.15 -0.10 -0.03 -0.04 7.59 7.28 1c8pA11 TRP 47 HZ2 -0.12 -0.02 -0.10 -0.04 7.44 7.15 1c8pA11 TRP 47 HZ3 -0.08 0.04 -0.12 -0.04 7.13 6.93 1c8pA11 TRP 47 HH2 -0.02 -0.03 -0.32 -0.04 7.19 6.78 1c8pA11 LYS 48 H 0.11 0.13 0.14 -0.55 8.42 8.25 1c8pA11 LYS 48 HA 0.06 0.20 0.44 -0.75 4.32 4.26 1c8pA11 LYS 48 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 1c8pA11 LYS 48 HB3 0.02 0.08 0.09 -0.04 1.79 1.94 1c8pA11 LYS 48 HG2 0.01 0.06 0.03 -0.04 1.46 1.53 1c8pA11 LYS 48 HG3 0.05 0.01 0.01 -0.04 1.46 1.48 1c8pA11 LYS 48 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1c8pA11 LYS 48 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1c8pA11 LYS 48 HE2 0.01 0.03 0.00 -0.04 2.99 2.98 1c8pA11 LYS 48 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1c8pA11 ASP 49 H -0.00 -0.24 -0.38 -0.55 8.40 7.23 1c8pA11 ASP 49 HA -0.02 0.23 0.61 -0.75 4.63 4.70 1c8pA11 ASP 49 HB2 -0.09 -0.21 0.05 -0.04 2.71 2.43 1c8pA11 ASP 49 HB3 -0.06 0.08 0.06 -0.04 2.70 2.74 1c8pA11 SER 50 H 0.02 0.22 -0.43 -0.55 8.46 7.72 1c8pA11 SER 50 HA -0.15 0.19 0.53 -0.75 4.49 4.31 1c8pA11 SER 50 HB2 0.02 -0.20 -0.44 -0.04 3.95 3.28 1c8pA11 SER 50 HB3 0.05 -0.16 -0.47 -0.04 3.93 3.31 1c8pA11 LYS 51 H -0.42 0.21 0.23 -0.55 8.42 7.88 1c8pA11 LYS 51 HA -0.09 0.04 0.35 -0.75 4.32 3.87 1c8pA11 LYS 51 HB2 -0.51 0.02 0.22 -0.04 1.87 1.56 1c8pA11 LYS 51 HB3 0.03 -0.06 -0.02 -0.04 1.79 1.71 1c8pA11 LYS 51 HG2 0.17 -0.05 0.09 -0.04 1.46 1.63 1c8pA11 LYS 51 HG3 0.06 0.00 0.04 -0.04 1.46 1.52 1c8pA11 LYS 51 HD2 0.06 -0.03 0.06 -0.04 1.69 1.73 1c8pA11 LYS 51 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 1c8pA11 LYS 51 HE2 -0.01 -0.10 0.21 -0.04 2.99 3.04 1c8pA11 LYS 51 HE3 0.18 0.20 0.16 -0.04 2.99 3.49 1c8pA11 THR 52 H -0.01 0.14 0.21 -0.55 8.28 8.07 1c8pA11 THR 52 HA 0.09 0.31 0.70 -0.75 4.39 4.74 1c8pA11 THR 52 HB 0.04 -0.07 0.22 -0.04 4.32 4.47 1c8pA11 THR 52 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 1c8pA11 GLU 53 H 0.24 0.45 0.25 -0.55 8.60 8.98 1c8pA11 GLU 53 HA 0.19 0.11 0.68 -0.75 4.29 4.51 1c8pA11 GLU 53 HB2 0.45 0.07 0.07 -0.04 2.09 2.64 1c8pA11 GLU 53 HB3 0.29 -0.11 -0.04 -0.04 1.99 2.09 1c8pA11 GLU 53 HG2 0.30 0.05 -0.07 -0.04 2.34 2.59 1c8pA11 GLU 53 HG3 0.28 -0.07 -0.05 -0.04 2.34 2.46 1c8pA11 THR 54 H 0.16 0.19 0.13 -0.55 8.28 8.21 1c8pA11 THR 54 HA 0.17 0.28 1.00 -0.75 4.39 5.09 1c8pA11 THR 54 HB 0.14 -0.03 0.18 -0.04 4.32 4.57 1c8pA11 THR 54 HG23 0.11 0.01 -0.05 -0.04 1.22 1.25 1c8pA11 LEU 55 H 0.23 0.29 -0.05 -0.55 8.37 8.30 1c8pA11 LEU 55 HA 0.27 0.10 0.59 -0.75 4.35 4.56 1c8pA11 LEU 55 HB2 0.32 -0.01 0.07 -0.04 1.64 1.98 1c8pA11 LEU 55 HB3 0.55 -0.03 -0.01 -0.04 1.64 2.11 1c8pA11 LEU 55 HG 0.81 -0.05 -0.18 -0.04 1.64 2.18 1c8pA11 LEU 55 HD13 0.36 -0.04 -0.07 -0.04 0.93 1.13 1c8pA11 LEU 55 HD23 0.29 -0.01 -0.22 -0.04 0.89 0.90 1c8pA11 GLN 56 H 0.20 0.33 0.28 -0.55 8.47 8.73 1c8pA11 GLN 56 HA 0.14 -0.05 0.83 -0.75 4.36 4.53 1c8pA11 GLN 56 HB2 0.11 0.04 0.11 -0.04 2.15 2.37 1c8pA11 GLN 56 HB3 0.11 0.03 0.22 -0.04 2.02 2.34 1c8pA11 GLN 56 HG2 0.06 0.01 -0.00 -0.04 2.40 2.43 1c8pA11 GLN 56 HG3 0.06 0.08 -0.08 -0.04 2.39 2.40 1c8pA11 GLN 56 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 1c8pA11 GLN 56 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.56 1c8pA11 ASN 57 H 0.14 0.27 0.40 -0.55 8.53 8.79 1c8pA11 ASN 57 HA 0.27 0.02 0.37 -0.75 4.76 4.66 1c8pA11 ASN 57 HB2 0.11 0.11 -0.19 -0.04 2.88 2.87 1c8pA11 ASN 57 HB3 0.11 -0.01 0.27 -0.04 2.79 3.12 1c8pA11 ASN 57 HD21 0.04 0.03 -0.06 -0.04 7.03 7.00 1c8pA11 ASN 57 HD22 -0.00 -0.08 0.06 -0.04 7.74 7.67 1c8pA11 ALA 58 H 0.59 0.05 -0.57 -0.55 8.40 7.92 1c8pA11 ALA 58 HA 0.20 0.23 0.86 -0.75 4.34 4.88 1c8pA11 ALA 58 HB3 0.28 0.02 -0.05 -0.04 1.41 1.62 1c8pA11 HIS 59 H 0.05 0.19 0.14 -0.55 8.41 8.25 1c8pA11 HIS 59 HA -0.23 0.23 0.92 -0.75 4.63 4.79 1c8pA11 HIS 59 HB2 -0.15 -0.02 0.06 -0.04 3.26 3.11 1c8pA11 HIS 59 HB3 -0.31 0.01 0.18 -0.04 3.20 3.04 1c8pA11 HIS 59 HD2 0.16 0.10 -0.49 -0.04 6.97 6.69 1c8pA11 HIS 59 HE1 0.01 0.05 0.05 -0.04 7.75 7.81 1c8pA11 SER 60 H -0.32 0.11 0.00 -0.55 8.46 7.70 1c8pA11 SER 60 HA -2.43 0.09 0.47 -0.75 4.49 1.87 1c8pA11 SER 60 HB2 -0.51 -0.00 0.11 -0.04 3.95 3.51 1c8pA11 SER 60 HB3 -0.75 0.13 0.53 -0.04 3.93 3.80 1c8pA11 MET 61 H -0.45 0.21 0.27 -0.55 8.47 7.96 1c8pA11 MET 61 HA 0.01 0.24 0.83 -0.75 4.52 4.84 1c8pA11 MET 61 HB2 0.17 -0.02 0.09 -0.04 2.15 2.35 1c8pA11 MET 61 HB3 0.43 0.01 -0.16 -0.04 2.03 2.27 1c8pA11 MET 61 HG2 0.27 -0.05 0.00 -0.04 2.63 2.82 1c8pA11 MET 61 HG3 0.03 -0.04 -0.27 -0.04 2.56 2.24 1c8pA11 MET 61 HE3 -0.19 0.02 -0.13 -0.04 2.10 1.75 1c8pA11 ALA 62 H 0.04 0.17 0.03 -0.55 8.40 8.09 1c8pA11 ALA 62 HA -0.06 0.27 0.99 -0.75 4.34 4.79 1c8pA11 ALA 62 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1c8pA11 LEU 63 H -0.09 0.12 -0.01 -0.55 8.37 7.85 1c8pA11 LEU 63 HA -0.13 -0.02 0.28 -0.75 4.35 3.72 1c8pA11 LEU 63 HB2 -0.06 0.07 0.07 -0.04 1.64 1.69 1c8pA11 LEU 63 HB3 -0.11 0.03 -0.11 -0.04 1.64 1.40 1c8pA11 LEU 63 HG -0.25 -0.12 -0.06 -0.04 1.64 1.18 1c8pA11 LEU 63 HD13 -0.37 -0.02 -0.27 -0.04 0.93 0.23 1c8pA11 LEU 63 HD23 -0.73 0.01 -0.09 -0.04 0.89 0.04 1c8pA11 PRO 64 HA 0.07 0.12 0.54 -0.51 4.44 4.65 1c8pA11 PRO 64 HB2 0.10 0.00 0.13 -0.04 2.28 2.48 1c8pA11 PRO 64 HB3 0.08 0.06 0.15 -0.04 2.02 2.27 1c8pA11 PRO 64 HG2 0.20 -0.07 0.18 -0.04 2.03 2.29 1c8pA11 PRO 64 HG3 0.15 0.03 0.11 -0.04 2.03 2.28 1c8pA11 PRO 64 HD2 0.23 0.05 0.14 -0.04 3.68 4.05 1c8pA11 PRO 64 HD3 0.11 0.14 0.06 -0.04 3.65 3.92 1c8pA11 ALA 65 H 0.18 0.10 0.11 -0.55 8.40 8.23 1c8pA11 ALA 65 HA 0.11 0.13 0.70 -0.75 4.34 4.52 1c8pA11 ALA 65 HB3 0.12 -0.00 0.13 -0.04 1.41 1.62 1c8pA11 LEU 66 H 0.10 0.23 0.13 -0.55 8.37 8.28 1c8pA11 LEU 66 HA 0.32 0.18 0.78 -0.75 4.35 4.88 1c8pA11 LEU 66 HB2 -0.08 0.07 -0.06 -0.04 1.64 1.52 1c8pA11 LEU 66 HB3 -0.47 -0.09 0.07 -0.04 1.64 1.11 1c8pA11 LEU 66 HG 0.03 0.18 -0.53 -0.04 1.64 1.28 1c8pA11 LEU 66 HD13 -0.16 0.00 -0.12 -0.04 0.93 0.62 1c8pA11 LEU 66 HD23 0.26 -0.03 -0.43 -0.04 0.89 0.66 1c8pA11 GLU 67 H 0.10 0.19 0.06 -0.55 8.60 8.41 1c8pA11 GLU 67 HA 0.08 0.22 0.79 -0.75 4.29 4.63 1c8pA11 GLU 67 HB2 0.20 -0.09 -0.07 -0.04 2.09 2.09 1c8pA11 GLU 67 HB3 0.07 0.08 -0.13 -0.04 1.99 1.97 1c8pA11 GLU 67 HG2 0.04 -0.00 -0.05 -0.04 2.34 2.29 1c8pA11 GLU 67 HG3 0.08 0.23 -0.05 -0.04 2.34 2.56 1c8pA11 PRO 68 HA 0.01 0.13 0.39 -0.51 4.44 4.46 1c8pA11 PRO 68 HB2 0.03 -0.07 -0.06 -0.04 2.28 2.14 1c8pA11 PRO 68 HB3 0.04 0.13 0.04 -0.04 2.02 2.18 1c8pA11 PRO 68 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1c8pA11 PRO 68 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 1c8pA11 PRO 68 HD2 0.04 0.10 0.18 -0.04 3.68 3.95 1c8pA11 PRO 68 HD3 0.04 0.18 0.13 -0.04 3.65 3.96 1c8pA11 SER 69 H 0.01 0.15 -0.33 -0.55 8.46 7.74 1c8pA11 SER 69 HA 0.01 -0.12 0.28 -0.75 4.49 3.90 1c8pA11 SER 69 HB2 0.01 -0.07 -0.34 -0.04 3.95 3.52 1c8pA11 SER 69 HB3 0.01 0.15 0.29 -0.04 3.93 4.34 1c8pA11 THR 70 H -0.01 0.06 -0.01 -0.55 8.28 7.78 1c8pA11 THR 70 HA -0.03 0.09 0.54 -0.75 4.39 4.24 1c8pA11 THR 70 HB 0.04 0.08 -0.27 -0.04 4.32 4.12 1c8pA11 THR 70 HG23 -0.11 0.07 0.03 -0.04 1.22 1.17 1c8pA11 ARG 71 H -0.07 0.09 0.18 -0.55 8.46 8.10 1c8pA11 ARG 71 HA -0.24 0.32 0.76 -0.75 4.34 4.42 1c8pA11 ARG 71 HB2 -0.03 0.00 0.16 -0.04 1.90 2.00 1c8pA11 ARG 71 HB3 -0.09 -0.07 0.03 -0.04 1.80 1.63 1c8pA11 ARG 71 HG2 -0.37 0.04 -0.06 -0.04 1.67 1.24 1c8pA11 ARG 71 HG3 -0.12 -0.02 -0.08 -0.04 1.67 1.41 1c8pA11 ARG 71 HD2 -0.28 -0.01 -0.07 -0.04 3.22 2.83 1c8pA11 ARG 71 HD3 -0.17 0.05 -0.09 -0.04 3.22 2.97 1c8pA11 TYR 72 H -0.68 0.32 0.33 -0.55 8.29 7.71 1c8pA11 TYR 72 HA -0.54 0.23 1.05 -0.75 4.56 4.55 1c8pA11 TYR 72 HB2 -2.72 -0.01 -0.04 -0.04 3.06 0.24 1c8pA11 TYR 72 HB3 -3.14 -0.03 -0.00 -0.04 2.98 -0.24 1c8pA11 TYR 72 HD2 -0.32 -0.02 -0.38 -0.04 7.15 6.39 1c8pA11 TYR 72 HE2 0.08 0.07 -0.05 -0.04 6.85 6.91 1c8pA11 TRP 73 H -0.13 0.22 -0.18 -0.55 7.97 7.32 1c8pA11 TRP 73 HA -0.01 0.36 0.76 -0.75 4.62 4.97 1c8pA11 TRP 73 HB2 -0.59 -0.06 -0.07 -0.04 3.23 2.47 1c8pA11 TRP 73 HB3 -0.11 0.06 -0.12 -0.04 3.23 3.02 1c8pA11 TRP 73 HD1 -0.37 -0.16 -0.43 -0.04 7.22 6.22 1c8pA11 TRP 73 HE1 -0.17 -0.04 -0.07 -0.04 10.20 9.88 1c8pA11 TRP 73 HE3 0.05 0.04 -0.28 -0.04 7.59 7.36 1c8pA11 TRP 73 HZ2 -0.05 -0.00 -0.05 -0.04 7.44 7.30 1c8pA11 TRP 73 HZ3 0.04 0.07 -0.09 -0.04 7.13 7.11 1c8pA11 TRP 73 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.13 1c8pA11 ALA 74 H 0.39 0.69 0.40 -0.55 8.40 9.33 1c8pA11 ALA 74 HA 0.55 0.30 1.30 -0.75 4.34 5.74 1c8pA11 ALA 74 HB3 0.68 -0.04 -0.04 -0.04 1.41 1.96 1c8pA11 ARG 75 H 0.38 0.49 0.35 -0.55 8.46 9.13 1c8pA11 ARG 75 HA 0.28 0.17 0.51 -0.75 4.34 4.55 1c8pA11 ARG 75 HB2 0.31 -0.13 0.05 -0.04 1.90 2.09 1c8pA11 ARG 75 HB3 0.05 0.14 -0.09 -0.04 1.80 1.86 1c8pA11 ARG 75 HG2 -0.13 0.01 -0.17 -0.04 1.67 1.34 1c8pA11 ARG 75 HG3 -0.76 -0.03 -0.07 -0.04 1.67 0.77 1c8pA11 ARG 75 HD2 -2.57 -0.01 -0.08 -0.04 3.22 0.52 1c8pA11 ARG 75 HD3 -1.06 0.01 -0.11 -0.04 3.22 2.02 1c8pA11 VAL 76 H 0.49 0.20 0.11 -0.55 8.24 8.48 1c8pA11 VAL 76 HA 0.26 0.34 0.64 -0.75 4.13 4.62 1c8pA11 VAL 76 HB -0.13 0.05 -0.38 -0.04 2.12 1.63 1c8pA11 VAL 76 HG13 -0.07 -0.00 -0.14 -0.04 0.97 0.72 1c8pA11 VAL 76 HG23 -0.69 -0.00 -0.25 -0.04 0.95 -0.04 1c8pA11 ARG 77 H -0.17 0.48 0.22 -0.55 8.46 8.44 1c8pA11 ARG 77 HA -0.17 0.04 0.81 -0.75 4.34 4.26 1c8pA11 ARG 77 HB2 -0.13 -0.02 0.14 -0.04 1.90 1.85 1c8pA11 ARG 77 HB3 -0.15 -0.01 -0.11 -0.04 1.80 1.49 1c8pA11 ARG 77 HG2 -2.18 -0.01 -0.21 -0.04 1.67 -0.77 1c8pA11 ARG 77 HG3 -2.47 0.07 -0.00 -0.04 1.67 -0.77 1c8pA11 ARG 77 HD2 -1.74 0.01 -0.05 -0.04 3.22 1.39 1c8pA11 ARG 77 HD3 -1.00 -0.07 -0.06 -0.04 3.22 2.05 1c8pA11 VAL 78 H -0.02 0.14 0.13 -0.55 8.24 7.94 1c8pA11 VAL 78 HA -0.26 0.24 0.96 -0.75 4.13 4.32 1c8pA11 VAL 78 HB 0.15 0.03 -0.01 -0.04 2.12 2.24 1c8pA11 VAL 78 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.98 1c8pA11 VAL 78 HG23 -0.22 -0.00 -0.13 -0.04 0.95 0.56 1c8pA11 ARG 79 H -0.62 0.54 0.27 -0.55 8.46 8.10 1c8pA11 ARG 79 HA -0.39 0.12 0.73 -0.75 4.34 4.05 1c8pA11 ARG 79 HB2 -0.97 0.20 0.12 -0.04 1.90 1.21 1c8pA11 ARG 79 HB3 -2.05 -0.01 0.10 -0.04 1.80 -0.20 1c8pA11 ARG 79 HG2 -1.07 0.30 0.27 -0.04 1.67 1.13 1c8pA11 ARG 79 HG3 -0.74 -0.21 -0.10 -0.04 1.67 0.58 1c8pA11 ARG 79 HD2 -0.85 0.09 -0.08 -0.04 3.22 2.34 1c8pA11 ARG 79 HD3 -1.25 0.06 -0.05 -0.04 3.22 1.94 1c8pA11 THR 80 H -0.30 0.26 0.05 -0.55 8.28 7.74 1c8pA11 THR 80 HA -0.36 0.29 1.00 -0.75 4.39 4.56 1c8pA11 THR 80 HB 0.07 0.00 -0.03 -0.04 4.32 4.32 1c8pA11 THR 80 HG23 -0.04 0.01 0.05 -0.04 1.22 1.19 1c8pA11 SER 81 H -0.74 0.21 -0.19 -0.55 8.46 7.20 1c8pA11 SER 81 HA -3.01 0.00 0.35 -0.75 4.49 1.08 1c8pA11 SER 81 HB2 -0.75 0.01 -0.01 -0.04 3.95 3.17 1c8pA11 SER 81 HB3 -0.53 -0.17 0.01 -0.04 3.93 3.20 1c8pA11 ARG 82 H -0.40 -0.03 0.07 -0.55 8.46 7.55 1c8pA11 ARG 82 HA -0.16 -0.09 0.41 -0.75 4.34 3.75 1c8pA11 ARG 82 HB2 -0.16 0.25 -0.51 -0.04 1.90 1.44 1c8pA11 ARG 82 HB3 -0.05 -0.04 0.09 -0.04 1.80 1.77 1c8pA11 ARG 82 HG2 -0.05 -0.09 0.11 -0.04 1.67 1.61 1c8pA11 ARG 82 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.59 1c8pA11 ARG 82 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.17 1c8pA11 ARG 82 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.17 1c8pA11 THR 83 H -0.03 0.12 0.15 -0.55 8.28 7.97 1c8pA11 THR 83 HA -0.01 0.16 0.56 -0.75 4.39 4.35 1c8pA11 THR 83 HB -0.00 0.07 0.10 -0.04 4.32 4.45 1c8pA11 THR 83 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.21 1c8pA11 GLY 84 H -0.00 -0.02 -0.11 -0.55 8.43 7.75 1c8pA11 GLY 84 HA2 0.01 0.24 0.72 -0.51 4.01 4.47 1c8pA11 GLY 84 HA3 0.00 -0.02 0.32 -0.51 4.01 3.81 1c8pA11 TYR 85 H 0.11 0.16 -0.96 -0.55 8.29 7.05 1c8pA11 TYR 85 HA -0.07 0.10 0.46 -0.75 4.56 4.29 1c8pA11 TYR 85 HB2 -0.09 0.23 -0.31 -0.04 3.06 2.84 1c8pA11 TYR 85 HB3 -0.07 -0.02 -0.08 -0.04 2.98 2.77 1c8pA11 TYR 85 HD2 -0.10 0.09 0.12 -0.04 7.15 7.22 1c8pA11 TYR 85 HE2 -0.17 0.07 0.03 -0.04 6.85 6.74 1c8pA11 ASN 86 H -0.08 0.01 0.25 -0.55 8.53 8.16 1c8pA11 ASN 86 HA -0.17 0.27 0.91 -0.75 4.76 5.01 1c8pA11 ASN 86 HB2 -0.10 0.00 0.00 -0.04 2.88 2.75 1c8pA11 ASN 86 HB3 -0.07 0.07 0.03 -0.04 2.79 2.78 1c8pA11 ASN 86 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1c8pA11 ASN 86 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.72 1c8pA11 GLY 87 H -1.44 -0.09 0.15 -0.55 8.43 6.50 1c8pA11 GLY 87 HA2 -0.89 0.00 0.24 -0.51 4.01 2.85 1c8pA11 GLY 87 HA3 -0.34 0.25 0.85 -0.51 4.01 4.26 1c8pA11 ILE 88 H -0.09 -0.05 0.14 -0.55 8.25 7.70 1c8pA11 ILE 88 HA 0.07 0.23 0.88 -0.75 4.18 4.61 1c8pA11 ILE 88 HB 0.01 0.00 -0.04 -0.04 1.89 1.83 1c8pA11 ILE 88 HG12 0.08 -0.01 0.14 -0.04 1.49 1.65 1c8pA11 ILE 88 HG13 0.04 0.01 0.02 -0.04 1.21 1.23 1c8pA11 ILE 88 HG23 0.11 -0.03 -0.04 -0.04 0.93 0.92 1c8pA11 ILE 88 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1c8pA11 TRP 89 H 0.22 0.21 0.16 -0.55 7.97 8.02 1c8pA11 TRP 89 HA -0.04 0.05 0.86 -0.75 4.62 4.75 1c8pA11 TRP 89 HB2 -0.08 0.03 0.06 -0.04 3.23 3.19 1c8pA11 TRP 89 HB3 -0.18 0.12 -0.02 -0.04 3.23 3.11 1c8pA11 TRP 89 HD1 -0.02 0.06 -0.23 -0.04 7.22 6.98 1c8pA11 TRP 89 HE1 -0.00 0.01 -0.11 -0.04 10.20 10.05 1c8pA11 TRP 89 HE3 -0.28 -0.09 -0.12 -0.04 7.59 7.06 1c8pA11 TRP 89 HZ2 -0.04 -0.00 -0.11 -0.04 7.44 7.24 1c8pA11 TRP 89 HZ3 -0.25 0.09 -0.00 -0.04 7.13 6.93 1c8pA11 TRP 89 HH2 -0.10 -0.02 -0.35 -0.04 7.19 6.68 1c8pA11 SER 90 H 0.15 -0.00 -0.09 -0.55 8.46 7.98 1c8pA11 SER 90 HA 0.01 0.20 0.42 -0.75 4.49 4.37 1c8pA11 SER 90 HB2 -0.02 -0.17 0.14 -0.04 3.95 3.87 1c8pA11 SER 90 HB3 -0.04 0.37 0.09 -0.04 3.93 4.31 1c8pA11 GLU 91 H 0.01 0.09 0.11 -0.55 8.60 8.26 1c8pA11 GLU 91 HA 0.00 0.19 0.67 -0.75 4.29 4.40 1c8pA11 GLU 91 HB2 0.07 -0.09 0.19 -0.04 2.09 2.23 1c8pA11 GLU 91 HB3 0.10 0.07 0.04 -0.04 1.99 2.16 1c8pA11 GLU 91 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 1c8pA11 GLU 91 HG3 0.05 0.04 0.04 -0.04 2.34 2.42 1c8pA11 TRP 92 H 0.12 0.09 0.01 -0.55 7.97 7.64 1c8pA11 TRP 92 HA 0.01 -0.07 0.25 -0.75 4.62 4.06 1c8pA11 TRP 92 HB2 -0.04 -0.04 -0.43 -0.04 3.23 2.68 1c8pA11 TRP 92 HB3 -0.04 0.05 -0.07 -0.04 3.23 3.13 1c8pA11 TRP 92 HD1 -0.11 -0.04 0.02 -0.04 7.22 7.05 1c8pA11 TRP 92 HE1 -0.20 -0.04 -0.02 -0.04 10.20 9.91 1c8pA11 TRP 92 HE3 -0.02 -0.08 -0.11 -0.04 7.59 7.34 1c8pA11 TRP 92 HZ2 -0.21 0.00 -0.08 -0.04 7.44 7.12 1c8pA11 TRP 92 HZ3 -0.01 -0.04 -0.53 -0.04 7.13 6.50 1c8pA11 TRP 92 HH2 -0.08 0.06 -0.21 -0.04 7.19 6.92 1c8pA11 SER 93 H 0.36 0.28 0.11 -0.55 8.46 8.66 1c8pA11 SER 93 HA 0.16 0.03 0.44 -0.75 4.49 4.36 1c8pA11 SER 93 HB2 0.15 0.21 0.06 -0.04 3.95 4.32 1c8pA11 SER 93 HB3 0.15 0.21 0.27 -0.04 3.93 4.52 1c8pA11 GLU 94 H 0.14 0.11 0.16 -0.55 8.60 8.47 1c8pA11 GLU 94 HA 0.14 0.01 0.42 -0.75 4.29 4.10 1c8pA11 GLU 94 HB2 0.11 -0.02 0.18 -0.04 2.09 2.32 1c8pA11 GLU 94 HB3 0.12 0.01 0.05 -0.04 1.99 2.13 1c8pA11 GLU 94 HG2 0.11 -0.00 0.01 -0.04 2.34 2.42 1c8pA11 GLU 94 HG3 0.12 0.01 0.07 -0.04 2.34 2.50 1c8pA11 ALA 95 H 0.17 0.05 0.20 -0.55 8.40 8.27 1c8pA11 ALA 95 HA 0.28 0.24 0.46 -0.75 4.34 4.56 1c8pA11 ALA 95 HB3 0.39 -0.02 0.02 -0.04 1.41 1.76 1c8pA11 ARG 96 H 0.30 0.61 0.37 -0.55 8.46 9.19 1c8pA11 ARG 96 HA 0.09 0.15 0.98 -0.75 4.34 4.80 1c8pA11 ARG 96 HB2 0.23 -0.09 0.05 -0.04 1.90 2.05 1c8pA11 ARG 96 HB3 0.12 -0.02 -0.00 -0.04 1.80 1.86 1c8pA11 ARG 96 HG2 0.17 0.37 -0.20 -0.04 1.67 1.97 1c8pA11 ARG 96 HG3 0.14 -0.10 -0.07 -0.04 1.67 1.60 1c8pA11 ARG 96 HD2 0.07 -0.06 0.04 -0.04 3.22 3.23 1c8pA11 ARG 96 HD3 0.11 0.10 -0.12 -0.04 3.22 3.27 1c8pA11 SER 97 H -0.29 0.20 0.17 -0.55 8.46 8.00 1c8pA11 SER 97 HA -0.64 0.40 0.90 -0.75 4.49 4.40 1c8pA11 SER 97 HB2 -2.47 -0.09 -0.09 -0.04 3.95 1.26 1c8pA11 SER 97 HB3 -3.12 0.03 -0.07 -0.04 3.93 0.73 1c8pA11 TRP 98 H -0.47 0.30 0.30 -0.55 7.97 7.55 1c8pA11 TRP 98 HA -0.14 0.20 0.84 -0.75 4.62 4.75 1c8pA11 TRP 98 HB2 -0.04 0.03 0.13 -0.04 3.23 3.31 1c8pA11 TRP 98 HB3 -0.07 0.00 -0.18 -0.04 3.23 2.94 1c8pA11 TRP 98 HD1 -0.16 0.27 -0.39 -0.04 7.22 6.90 1c8pA11 TRP 98 HE1 -0.79 0.04 -0.23 -0.04 10.20 9.17 1c8pA11 TRP 98 HE3 -0.01 0.01 -0.07 -0.04 7.59 7.48 1c8pA11 TRP 98 HZ2 -0.50 0.02 -0.14 -0.04 7.44 6.78 1c8pA11 TRP 98 HZ3 0.17 -0.05 -0.09 -0.04 7.13 7.11 1c8pA11 TRP 98 HH2 0.12 -0.04 -0.14 -0.04 7.19 7.10 1c8pA11 ASP 99 H 0.24 0.22 0.18 -0.55 8.40 8.48 1c8pA11 ASP 99 HA -0.13 0.23 0.97 -0.75 4.63 4.95 1c8pA11 ASP 99 HB2 0.03 -0.14 0.02 -0.04 2.71 2.58 1c8pA11 ASP 99 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 1c8pA11 THR 100 H -0.10 0.49 0.26 -0.55 8.28 8.38 1c8pA11 THR 100 HA -0.40 0.15 0.54 -0.75 4.39 3.93 1c8pA11 THR 100 HB -0.14 -0.00 0.07 -0.04 4.32 4.21 1c8pA11 THR 100 HG23 -0.53 -0.02 -0.03 -0.04 1.22 0.60 1c8pA11 GLU 101 H 0.04 -0.07 -0.30 -0.55 8.60 7.72 1c8pA11 GLU 101 HA 0.06 -0.08 0.35 -0.75 4.29 3.87 1c8pA11 GLU 101 HB2 0.21 0.15 -0.36 -0.04 2.09 2.05 1c8pA11 GLU 101 HB3 0.09 0.11 0.02 -0.04 1.99 2.17 1c8pA11 GLU 101 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 1c8pA11 GLU 101 HG3 0.10 -0.07 -0.08 -0.04 2.34 2.25 1c8pA11 SER 102 H 0.03 0.05 0.05 -0.55 8.46 8.05 1c8pA11 SER 102 HA 0.03 0.00 0.10 -0.75 4.49 3.87 1c8pA11 SER 102 HB2 0.02 0.09 0.02 -0.04 3.95 4.04 1c8pA11 SER 102 HB3 0.02 -0.05 0.10 -0.04 3.93 3.96