============================================================================= 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 -15.719 18.170 -19.035 -99.200 -91.000 TRP 22 1.040 -0.021 19.405 -17.295 -99.200 -91.000 TRP6 22 1.020 -1.572 18.474 -18.807 -99.200 -91.000 TYR 29 0.840 17.534 17.995 -11.586 -99.200 -91.000 HIS 31 0.900 15.976 29.126 -15.143 -99.200 -91.000 HIS 34 0.900 10.791 19.975 -16.483 -99.200 -91.000 PHE 36 1.000 4.899 18.936 -18.798 -99.200 -91.000 TYR 40 0.840 -8.138 13.703 -25.629 -99.200 -91.000 TRP 47 1.040 -6.095 3.913 -20.992 -99.200 -91.000 TRP6 47 1.020 -6.023 6.124 -20.169 -99.200 -91.000 HIS 59 0.900 3.357 23.741 -15.281 -99.200 -91.000 TYR 72 0.840 -13.438 11.658 -23.712 -99.200 -91.000 TRP 73 1.040 -11.532 6.532 -17.305 -99.200 -91.000 TRP6 73 1.020 -10.900 5.717 -15.182 -99.200 -91.000 TYR 85 0.840 15.163 14.612 -22.784 -99.200 -91.000 TRP 89 1.040 9.594 11.317 -22.852 -99.200 -91.000 TRP6 89 1.020 7.707 12.732 -22.848 -99.200 -91.000 TRP 92 1.040 2.017 6.911 -19.758 -99.200 -91.000 TRP6 92 1.020 1.006 8.848 -20.648 -99.200 -91.000 TRP 98 1.040 -13.205 14.430 -18.163 -99.200 -91.000 TRP6 98 1.020 -10.988 14.065 -18.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c8pA2 MET 1 HA 0.01 -0.07 0.22 -0.75 4.52 3.93 1c8pA2 MET 1 HB2 0.01 -0.02 0.09 -0.04 2.15 2.18 1c8pA2 MET 1 HB3 0.01 -0.00 0.08 -0.04 2.03 2.08 1c8pA2 MET 1 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.58 1c8pA2 MET 1 HG3 0.01 0.01 0.01 -0.04 2.56 2.56 1c8pA2 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 1c8pA2 ILE 2 H 0.02 0.11 0.12 -0.55 8.25 7.94 1c8pA2 ILE 2 HA 0.02 0.24 0.97 -0.75 4.18 4.65 1c8pA2 ILE 2 HB 0.03 0.05 -0.01 -0.04 1.89 1.92 1c8pA2 ILE 2 HG12 0.01 -0.10 -0.32 -0.04 1.49 1.04 1c8pA2 ILE 2 HG13 0.02 -0.06 0.17 -0.04 1.21 1.30 1c8pA2 ILE 2 HG23 0.02 -0.00 -0.04 -0.04 0.93 0.87 1c8pA2 ILE 2 HD13 0.03 -0.05 -0.01 -0.04 0.88 0.82 1c8pA2 GLN 3 H 0.01 0.17 0.23 -0.55 8.47 8.34 1c8pA2 GLN 3 HA 0.01 0.22 0.93 -0.75 4.36 4.76 1c8pA2 GLN 3 HB2 0.00 -0.05 0.02 -0.04 2.15 2.09 1c8pA2 GLN 3 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 1c8pA2 GLN 3 HG2 0.01 0.08 0.04 -0.04 2.40 2.50 1c8pA2 GLN 3 HG3 0.01 -0.04 0.21 -0.04 2.39 2.53 1c8pA2 GLN 3 HE21 0.01 0.16 -0.05 -0.04 6.97 7.04 1c8pA2 GLN 3 HE22 0.01 -0.21 -0.18 -0.04 7.69 7.27 1c8pA2 MET 4 H 0.00 0.10 0.18 -0.55 8.47 8.20 1c8pA2 MET 4 HA -0.02 0.19 0.91 -0.75 4.52 4.84 1c8pA2 MET 4 HB2 -0.03 0.00 -0.08 -0.04 2.15 2.00 1c8pA2 MET 4 HB3 -0.03 -0.08 0.02 -0.04 2.03 1.90 1c8pA2 MET 4 HG2 -0.05 0.05 -0.07 -0.04 2.63 2.52 1c8pA2 MET 4 HG3 -0.07 0.05 -0.03 -0.04 2.56 2.47 1c8pA2 MET 4 HE3 -0.03 0.01 -0.19 -0.04 2.10 1.85 1c8pA2 ALA 5 H -0.01 0.16 0.07 -0.55 8.40 8.06 1c8pA2 ALA 5 HA 0.02 0.17 0.69 -0.75 4.34 4.46 1c8pA2 ALA 5 HB3 0.01 0.02 0.08 -0.04 1.41 1.49 1c8pA2 PRO 6 HA 0.03 -0.07 0.34 -0.51 4.44 4.23 1c8pA2 PRO 6 HB2 0.09 0.05 0.10 -0.04 2.28 2.48 1c8pA2 PRO 6 HB3 0.07 0.02 0.20 -0.04 2.02 2.28 1c8pA2 PRO 6 HG2 0.11 0.25 -0.44 -0.04 2.03 1.91 1c8pA2 PRO 6 HG3 0.05 -0.16 -0.02 -0.04 2.03 1.86 1c8pA2 PRO 6 HD2 0.05 0.11 0.23 -0.04 3.68 4.02 1c8pA2 PRO 6 HD3 0.04 0.45 0.39 -0.04 3.65 4.49 1c8pA2 PRO 7 HA 0.04 0.15 0.43 -0.51 4.44 4.54 1c8pA2 PRO 7 HB2 0.12 -0.02 -0.19 -0.04 2.28 2.15 1c8pA2 PRO 7 HB3 0.03 0.21 -0.28 -0.04 2.02 1.94 1c8pA2 PRO 7 HG2 0.01 0.05 -0.18 -0.04 2.03 1.87 1c8pA2 PRO 7 HG3 0.11 -0.02 -0.08 -0.04 2.03 2.00 1c8pA2 PRO 7 HD2 0.04 0.17 0.04 -0.04 3.68 3.89 1c8pA2 PRO 7 HD3 0.06 0.00 0.15 -0.04 3.65 3.81 1c8pA2 SER 8 H 0.07 0.19 0.20 -0.55 8.46 8.37 1c8pA2 SER 8 HA 0.09 0.18 0.87 -0.75 4.49 4.87 1c8pA2 SER 8 HB2 0.05 0.03 0.09 -0.04 3.95 4.07 1c8pA2 SER 8 HB3 0.05 -0.06 0.26 -0.04 3.93 4.14 1c8pA2 LEU 9 H 0.15 0.23 0.09 -0.55 8.37 8.29 1c8pA2 LEU 9 HA 0.32 -0.00 0.44 -0.75 4.35 4.36 1c8pA2 LEU 9 HB2 0.22 0.01 0.03 -0.04 1.64 1.86 1c8pA2 LEU 9 HB3 0.23 0.10 -0.09 -0.04 1.64 1.85 1c8pA2 LEU 9 HG 0.43 -0.07 -0.16 -0.04 1.64 1.80 1c8pA2 LEU 9 HD13 0.34 0.01 -0.29 -0.04 0.93 0.96 1c8pA2 LEU 9 HD23 0.49 -0.02 -0.10 -0.04 0.89 1.22 1c8pA2 ASN 10 H 0.14 0.06 0.14 -0.55 8.53 8.32 1c8pA2 ASN 10 HA 0.05 0.14 0.65 -0.75 4.76 4.85 1c8pA2 ASN 10 HB2 0.02 0.08 -0.08 -0.04 2.88 2.86 1c8pA2 ASN 10 HB3 -0.02 0.17 0.02 -0.04 2.79 2.92 1c8pA2 ASN 10 HD21 -0.03 0.05 0.06 -0.04 7.03 7.06 1c8pA2 ASN 10 HD22 -0.01 0.00 0.07 -0.04 7.74 7.76 1c8pA2 VAL 11 H -0.05 0.20 0.16 -0.55 8.24 8.00 1c8pA2 VAL 11 HA -0.32 0.26 1.02 -0.75 4.13 4.33 1c8pA2 VAL 11 HB -0.18 -0.01 0.05 -0.04 2.12 1.94 1c8pA2 VAL 11 HG13 -0.96 -0.01 -0.12 -0.04 0.97 -0.16 1c8pA2 VAL 11 HG23 -0.31 -0.02 -0.27 -0.04 0.95 0.31 1c8pA2 THR 12 H -0.27 0.71 0.37 -0.55 8.28 8.54 1c8pA2 THR 12 HA -0.14 0.09 0.95 -0.75 4.39 4.54 1c8pA2 THR 12 HB -0.14 0.05 0.00 -0.04 4.32 4.19 1c8pA2 THR 12 HG23 -0.13 0.01 -0.24 -0.04 1.22 0.81 1c8pA2 LYS 13 H -0.18 0.13 0.14 -0.55 8.42 7.95 1c8pA2 LYS 13 HA -0.45 0.46 1.04 -0.75 4.32 4.62 1c8pA2 LYS 13 HB2 -0.64 -0.27 0.08 -0.04 1.87 1.00 1c8pA2 LYS 13 HB3 -1.24 0.06 -0.06 -0.04 1.79 0.52 1c8pA2 LYS 13 HG2 -0.13 0.02 0.01 -0.04 1.46 1.31 1c8pA2 LYS 13 HG3 -0.19 0.01 -0.07 -0.04 1.46 1.17 1c8pA2 LYS 13 HD2 -0.25 0.06 -0.07 -0.04 1.69 1.38 1c8pA2 LYS 13 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1c8pA2 LYS 13 HE2 -0.15 -0.06 -0.11 -0.04 2.99 2.63 1c8pA2 LYS 13 HE3 -0.11 0.01 -0.06 -0.04 2.99 2.79 1c8pA2 ASP 14 H -0.34 0.07 0.11 -0.55 8.40 7.70 1c8pA2 ASP 14 HA -0.14 0.14 0.52 -0.75 4.63 4.40 1c8pA2 ASP 14 HB2 -0.14 -0.02 0.02 -0.04 2.71 2.53 1c8pA2 ASP 14 HB3 -0.10 0.00 0.18 -0.04 2.70 2.73 1c8pA2 GLY 15 H -0.20 0.11 0.08 -0.55 8.43 7.88 1c8pA2 GLY 15 HA2 -0.09 0.04 0.33 -0.51 4.01 3.78 1c8pA2 GLY 15 HA3 -0.09 0.26 0.89 -0.51 4.01 4.56 1c8pA2 ASP 16 H -0.25 -0.08 -0.14 -0.55 8.40 7.37 1c8pA2 ASP 16 HA -0.08 0.09 0.36 -0.75 4.63 4.25 1c8pA2 ASP 16 HB2 -0.06 0.14 -0.42 -0.04 2.71 2.33 1c8pA2 ASP 16 HB3 -0.06 -0.04 -0.01 -0.04 2.70 2.55 1c8pA2 SER 17 H -0.14 0.11 0.03 -0.55 8.46 7.91 1c8pA2 SER 17 HA -0.03 0.14 0.49 -0.75 4.49 4.34 1c8pA2 SER 17 HB2 -0.12 -0.04 0.01 -0.04 3.95 3.75 1c8pA2 SER 17 HB3 -0.07 0.15 0.07 -0.04 3.93 4.04 1c8pA2 TYR 18 H 0.06 0.26 0.25 -0.55 8.29 8.31 1c8pA2 TYR 18 HA -0.24 0.24 0.96 -0.75 4.56 4.76 1c8pA2 TYR 18 HB2 -0.25 0.01 0.04 -0.04 3.06 2.82 1c8pA2 TYR 18 HB3 -0.68 -0.08 -0.01 -0.04 2.98 2.17 1c8pA2 TYR 18 HD2 -0.30 -0.06 -0.06 -0.04 7.15 6.69 1c8pA2 TYR 18 HE2 -0.02 0.06 0.02 -0.04 6.85 6.87 1c8pA2 SER 19 H -0.23 0.30 0.30 -0.55 8.46 8.28 1c8pA2 SER 19 HA -0.17 -0.03 0.84 -0.75 4.49 4.37 1c8pA2 SER 19 HB2 -0.20 0.03 -0.06 -0.04 3.95 3.68 1c8pA2 SER 19 HB3 -0.14 0.00 -0.04 -0.04 3.93 3.71 1c8pA2 LEU 20 H -0.23 0.35 0.29 -0.55 8.37 8.23 1c8pA2 LEU 20 HA -0.23 0.44 0.94 -0.75 4.35 4.75 1c8pA2 LEU 20 HB2 -0.70 -0.18 0.09 -0.04 1.64 0.82 1c8pA2 LEU 20 HB3 0.09 -0.00 0.06 -0.04 1.64 1.75 1c8pA2 LEU 20 HG 0.56 -0.00 -0.09 -0.04 1.64 2.07 1c8pA2 LEU 20 HD13 -0.17 0.01 -0.18 -0.04 0.93 0.55 1c8pA2 LEU 20 HD23 0.24 0.01 0.06 -0.04 0.89 1.17 1c8pA2 ARG 21 H -0.19 0.35 0.17 -0.55 8.46 8.23 1c8pA2 ARG 21 HA -0.56 0.26 0.90 -0.75 4.34 4.19 1c8pA2 ARG 21 HB2 -0.20 -0.03 -0.19 -0.04 1.90 1.44 1c8pA2 ARG 21 HB3 -0.14 -0.00 0.11 -0.04 1.80 1.72 1c8pA2 ARG 21 HG2 -0.23 0.08 0.02 -0.04 1.67 1.51 1c8pA2 ARG 21 HG3 -0.22 0.01 -0.10 -0.04 1.67 1.32 1c8pA2 ARG 21 HD2 -0.11 -0.01 -0.06 -0.04 3.22 2.99 1c8pA2 ARG 21 HD3 -0.12 -0.02 -0.08 -0.04 3.22 2.96 1c8pA2 TRP 22 H -1.11 0.33 0.02 -0.55 7.97 6.67 1c8pA2 TRP 22 HA -0.08 0.55 0.93 -0.75 4.62 5.27 1c8pA2 TRP 22 HB2 -0.13 -0.05 -0.23 -0.04 3.23 2.77 1c8pA2 TRP 22 HB3 -0.04 -0.04 -0.25 -0.04 3.23 2.86 1c8pA2 TRP 22 HD1 -0.61 0.00 -0.11 -0.04 7.22 6.46 1c8pA2 TRP 22 HE1 -0.53 0.30 -0.13 -0.04 10.20 9.80 1c8pA2 TRP 22 HE3 0.04 -0.01 -0.19 -0.04 7.59 7.39 1c8pA2 TRP 22 HZ2 -0.01 0.05 -0.37 -0.04 7.44 7.07 1c8pA2 TRP 22 HZ3 0.12 0.03 -0.15 -0.04 7.13 7.10 1c8pA2 TRP 22 HH2 0.11 0.03 -0.20 -0.04 7.19 7.09 1c8pA2 GLU 23 H 0.05 0.17 0.22 -0.55 8.60 8.49 1c8pA2 GLU 23 HA -0.37 0.18 0.98 -0.75 4.29 4.33 1c8pA2 GLU 23 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1c8pA2 GLU 23 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.98 1c8pA2 GLU 23 HG2 0.03 0.06 -0.03 -0.04 2.34 2.36 1c8pA2 GLU 23 HG3 -0.03 0.03 -0.22 -0.04 2.34 2.08 1c8pA2 THR 24 H -0.35 0.20 0.14 -0.55 8.28 7.72 1c8pA2 THR 24 HA -0.03 0.16 0.79 -0.75 4.39 4.56 1c8pA2 THR 24 HB -0.09 -0.24 -0.01 -0.04 4.32 3.94 1c8pA2 THR 24 HG23 0.09 0.03 -0.06 -0.04 1.22 1.25 1c8pA2 MET 25 H -0.04 0.16 0.17 -0.55 8.47 8.22 1c8pA2 MET 25 HA -0.01 0.25 0.65 -0.75 4.52 4.66 1c8pA2 MET 25 HB2 -0.03 -0.05 0.12 -0.04 2.15 2.14 1c8pA2 MET 25 HB3 -0.02 0.03 0.14 -0.04 2.03 2.13 1c8pA2 MET 25 HG2 -0.01 0.01 -0.01 -0.04 2.63 2.59 1c8pA2 MET 25 HG3 -0.01 0.04 0.03 -0.04 2.56 2.58 1c8pA2 MET 25 HE3 0.00 -0.01 -0.21 -0.04 2.10 1.84 1c8pA2 LYS 26 H -0.10 0.02 -0.19 -0.55 8.42 7.60 1c8pA2 LYS 26 HA -0.19 0.08 0.23 -0.75 4.32 3.69 1c8pA2 LYS 26 HB2 -0.00 0.14 0.26 -0.04 1.87 2.22 1c8pA2 LYS 26 HB3 -0.00 0.07 0.12 -0.04 1.79 1.94 1c8pA2 LYS 26 HG2 -0.00 -0.01 -0.81 -0.04 1.46 0.59 1c8pA2 LYS 26 HG3 -0.01 0.03 -0.13 -0.04 1.46 1.31 1c8pA2 LYS 26 HD2 -0.02 0.05 -0.06 -0.04 1.69 1.62 1c8pA2 LYS 26 HD3 -0.06 -0.12 -0.13 -0.04 1.68 1.32 1c8pA2 LYS 26 HE2 0.23 -0.09 -0.05 -0.04 2.99 3.04 1c8pA2 LYS 26 HE3 0.07 0.10 -0.09 -0.04 2.99 3.03 1c8pA2 MET 27 H -0.08 -0.02 -0.57 -0.55 8.47 7.26 1c8pA2 MET 27 HA -0.15 0.05 0.21 -0.75 4.52 3.87 1c8pA2 MET 27 HB2 -0.55 0.08 0.06 -0.04 2.15 1.69 1c8pA2 MET 27 HB3 -0.42 0.03 0.08 -0.04 2.03 1.67 1c8pA2 MET 27 HG2 0.04 0.02 -0.63 -0.04 2.63 2.02 1c8pA2 MET 27 HG3 -0.06 -0.01 -0.16 -0.04 2.56 2.29 1c8pA2 MET 27 HE3 -0.12 -0.05 -0.08 -0.04 2.10 1.81 1c8pA2 ARG 28 H -0.01 0.14 -0.68 -0.55 8.46 7.36 1c8pA2 ARG 28 HA 0.07 0.04 0.25 -0.75 4.34 3.94 1c8pA2 ARG 28 HB2 0.10 0.08 -0.05 -0.04 1.90 1.99 1c8pA2 ARG 28 HB3 0.08 -0.01 0.15 -0.04 1.80 1.97 1c8pA2 ARG 28 HG2 -0.00 -0.13 -0.19 -0.04 1.67 1.31 1c8pA2 ARG 28 HG3 0.02 -0.00 -0.08 -0.04 1.67 1.57 1c8pA2 ARG 28 HD2 0.03 0.03 0.04 -0.04 3.22 3.29 1c8pA2 ARG 28 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 1c8pA2 TYR 29 H 0.17 0.43 -0.37 -0.55 8.29 7.97 1c8pA2 TYR 29 HA 0.03 0.15 0.87 -0.75 4.56 4.86 1c8pA2 TYR 29 HB2 0.07 0.06 0.03 -0.04 3.06 3.17 1c8pA2 TYR 29 HB3 0.03 -0.20 0.14 -0.04 2.98 2.91 1c8pA2 TYR 29 HD2 0.00 0.04 -0.23 -0.04 7.15 6.92 1c8pA2 TYR 29 HE2 -0.00 -0.04 0.01 -0.04 6.85 6.77 1c8pA2 GLU 30 H 0.09 0.05 0.10 -0.55 8.60 8.29 1c8pA2 GLU 30 HA 0.15 0.11 0.34 -0.75 4.29 4.14 1c8pA2 GLU 30 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1c8pA2 GLU 30 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 1c8pA2 GLU 30 HG2 -0.05 0.02 0.04 -0.04 2.34 2.31 1c8pA2 GLU 30 HG3 -0.01 0.05 0.04 -0.04 2.34 2.37 1c8pA2 HIS 31 H 0.16 0.11 0.07 -0.55 8.41 8.20 1c8pA2 HIS 31 HA 0.05 0.16 0.47 -0.75 4.63 4.56 1c8pA2 HIS 31 HB2 0.02 -0.04 0.20 -0.04 3.26 3.40 1c8pA2 HIS 31 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 1c8pA2 HIS 31 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 1c8pA2 HIS 31 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1c8pA2 ILE 32 H 0.17 0.50 0.14 -0.55 8.25 8.51 1c8pA2 ILE 32 HA 0.01 0.07 0.59 -0.75 4.18 4.09 1c8pA2 ILE 32 HB 0.00 0.04 -0.07 -0.04 1.89 1.82 1c8pA2 ILE 32 HG12 -0.02 -0.05 -0.18 -0.04 1.49 1.20 1c8pA2 ILE 32 HG13 0.11 0.14 -0.37 -0.04 1.21 1.05 1c8pA2 ILE 32 HG23 -0.40 -0.08 -0.49 -0.04 0.93 -0.08 1c8pA2 ILE 32 HD13 0.13 0.01 -0.07 -0.04 0.88 0.90 1c8pA2 ASP 33 H -0.04 0.16 0.13 -0.55 8.40 8.10 1c8pA2 ASP 33 HA 0.06 0.08 0.37 -0.75 4.63 4.38 1c8pA2 ASP 33 HB2 -0.06 -0.03 0.22 -0.04 2.71 2.80 1c8pA2 ASP 33 HB3 -0.01 0.21 0.01 -0.04 2.70 2.87 1c8pA2 HIS 34 H -0.24 -0.09 -0.22 -0.55 8.41 7.32 1c8pA2 HIS 34 HA -0.44 -0.08 0.50 -0.75 4.63 3.86 1c8pA2 HIS 34 HB2 0.01 0.30 -0.26 -0.04 3.26 3.27 1c8pA2 HIS 34 HB3 -0.36 -0.07 0.03 -0.04 3.20 2.76 1c8pA2 HIS 34 HD2 -0.34 -0.06 -0.16 -0.04 6.97 6.36 1c8pA2 HIS 34 HE1 -0.04 0.10 -0.11 -0.04 7.75 7.67 1c8pA2 THR 35 H -0.67 -0.08 0.14 -0.55 8.28 7.11 1c8pA2 THR 35 HA -0.09 0.29 0.66 -0.75 4.39 4.51 1c8pA2 THR 35 HB -0.05 0.02 -0.02 -0.04 4.32 4.23 1c8pA2 THR 35 HG23 0.01 0.04 0.10 -0.04 1.22 1.33 1c8pA2 PHE 36 H 0.27 0.45 0.26 -0.55 8.34 8.77 1c8pA2 PHE 36 HA 0.06 0.38 1.08 -0.75 4.62 5.39 1c8pA2 PHE 36 HB2 -0.07 -0.08 -0.02 -0.04 3.15 2.94 1c8pA2 PHE 36 HB3 -0.35 0.01 -0.06 -0.04 3.06 2.62 1c8pA2 PHE 36 HD2 -0.10 -0.10 -0.18 -0.04 7.28 6.86 1c8pA2 PHE 36 HE2 0.04 0.02 -0.10 -0.04 7.38 7.30 1c8pA2 PHE 36 HZ 0.12 -0.03 -0.11 -0.04 7.32 7.26 1c8pA2 GLU 37 H 0.27 0.41 0.27 -0.55 8.60 9.01 1c8pA2 GLU 37 HA 0.13 0.23 1.10 -0.75 4.29 5.00 1c8pA2 GLU 37 HB2 -0.52 -0.06 0.06 -0.04 2.09 1.53 1c8pA2 GLU 37 HB3 -0.41 0.00 0.06 -0.04 1.99 1.59 1c8pA2 GLU 37 HG2 -0.05 0.09 0.02 -0.04 2.34 2.36 1c8pA2 GLU 37 HG3 -0.53 -0.04 -0.07 -0.04 2.34 1.66 1c8pA2 ILE 38 H 0.21 0.94 0.41 -0.55 8.25 9.25 1c8pA2 ILE 38 HA 0.38 0.38 1.15 -0.75 4.18 5.33 1c8pA2 ILE 38 HB 0.34 -0.03 0.09 -0.04 1.89 2.25 1c8pA2 ILE 38 HG12 -0.07 -0.03 -0.16 -0.04 1.49 1.19 1c8pA2 ILE 38 HG13 -0.07 -0.11 -0.43 -0.04 1.21 0.56 1c8pA2 ILE 38 HG23 0.51 0.02 -0.06 -0.04 0.93 1.36 1c8pA2 ILE 38 HD13 0.43 0.00 -0.25 -0.04 0.88 1.03 1c8pA2 GLN 39 H 0.38 0.39 0.25 -0.55 8.47 8.95 1c8pA2 GLN 39 HA 0.08 0.28 0.56 -0.75 4.36 4.53 1c8pA2 GLN 39 HB2 0.13 0.07 -0.16 -0.04 2.15 2.15 1c8pA2 GLN 39 HB3 0.22 0.08 -0.24 -0.04 2.02 2.03 1c8pA2 GLN 39 HG2 -0.25 0.00 -0.07 -0.04 2.40 2.04 1c8pA2 GLN 39 HG3 0.14 -0.06 0.10 -0.04 2.39 2.52 1c8pA2 GLN 39 HE21 -0.52 -0.01 -0.08 -0.04 6.97 6.32 1c8pA2 GLN 39 HE22 -0.50 -0.05 -0.06 -0.04 7.69 7.04 1c8pA2 TYR 40 H -0.37 0.39 0.09 -0.55 8.29 7.85 1c8pA2 TYR 40 HA 0.19 0.23 1.00 -0.75 4.56 5.23 1c8pA2 TYR 40 HB2 0.39 0.05 -0.08 -0.04 3.06 3.38 1c8pA2 TYR 40 HB3 0.50 -0.07 -0.05 -0.04 2.98 3.32 1c8pA2 TYR 40 HD2 0.34 -0.03 0.03 -0.04 7.15 7.44 1c8pA2 TYR 40 HE2 0.24 0.15 0.08 -0.04 6.85 7.27 1c8pA2 ARG 41 H -0.47 0.83 0.23 -0.55 8.46 8.50 1c8pA2 ARG 41 HA -0.45 0.15 0.70 -0.75 4.34 3.99 1c8pA2 ARG 41 HB2 -0.75 0.04 -0.24 -0.04 1.90 0.90 1c8pA2 ARG 41 HB3 -0.88 -0.01 -0.02 -0.04 1.80 0.86 1c8pA2 ARG 41 HG2 -3.92 0.06 -0.02 -0.04 1.67 -2.24 1c8pA2 ARG 41 HG3 -1.13 -0.10 -0.21 -0.04 1.67 0.19 1c8pA2 ARG 41 HD2 -0.91 0.33 -0.09 -0.04 3.22 2.51 1c8pA2 ARG 41 HD3 -1.80 -0.22 -0.16 -0.04 3.22 1.00 1c8pA2 LYS 42 H -0.63 0.28 0.02 -0.55 8.42 7.53 1c8pA2 LYS 42 HA -0.44 0.28 1.00 -0.75 4.32 4.40 1c8pA2 LYS 42 HB2 -0.31 -0.33 0.04 -0.04 1.87 1.23 1c8pA2 LYS 42 HB3 -0.33 0.08 0.08 -0.04 1.79 1.58 1c8pA2 LYS 42 HG2 -1.64 0.28 -0.43 -0.04 1.46 -0.37 1c8pA2 LYS 42 HG3 -0.56 -0.10 -0.42 -0.04 1.46 0.34 1c8pA2 LYS 42 HD2 -0.13 -0.02 -0.09 -0.04 1.69 1.41 1c8pA2 LYS 42 HD3 -0.18 0.06 -0.13 -0.04 1.68 1.39 1c8pA2 LYS 42 HE2 -0.21 -0.02 -0.11 -0.04 2.99 2.61 1c8pA2 LYS 42 HE3 -0.12 -0.06 -0.06 -0.04 2.99 2.70 1c8pA2 ASP 43 H -0.05 0.90 0.36 -0.55 8.40 9.05 1c8pA2 ASP 43 HA -0.31 0.09 0.38 -0.75 4.63 4.04 1c8pA2 ASP 43 HB2 0.35 -0.01 0.10 -0.04 2.71 3.11 1c8pA2 ASP 43 HB3 0.05 -0.16 0.23 -0.04 2.70 2.77 1c8pA2 THR 44 H -0.17 -0.12 -0.48 -0.55 8.28 6.96 1c8pA2 THR 44 HA -0.11 0.21 0.87 -0.75 4.39 4.61 1c8pA2 THR 44 HB -0.09 -0.05 0.04 -0.04 4.32 4.17 1c8pA2 THR 44 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 1c8pA2 ALA 45 H -0.22 -0.14 -0.04 -0.55 8.40 7.45 1c8pA2 ALA 45 HA -0.14 0.16 0.63 -0.75 4.34 4.23 1c8pA2 ALA 45 HB3 -0.19 -0.01 0.10 -0.04 1.41 1.26 1c8pA2 THR 46 H -0.16 0.09 0.17 -0.55 8.28 7.84 1c8pA2 THR 46 HA -0.26 0.32 0.88 -0.75 4.39 4.58 1c8pA2 THR 46 HB -0.04 -0.19 0.11 -0.04 4.32 4.15 1c8pA2 THR 46 HG23 -0.07 0.07 0.02 -0.04 1.22 1.19 1c8pA2 TRP 47 H 0.04 0.23 0.16 -0.55 7.97 7.86 1c8pA2 TRP 47 HA -0.16 0.08 0.42 -0.75 4.62 4.21 1c8pA2 TRP 47 HB2 -0.16 -0.00 0.09 -0.04 3.23 3.11 1c8pA2 TRP 47 HB3 -0.20 0.08 -0.01 -0.04 3.23 3.07 1c8pA2 TRP 47 HD1 -0.20 -0.01 0.06 -0.04 7.22 7.02 1c8pA2 TRP 47 HE1 -0.30 0.03 -0.04 -0.04 10.20 9.85 1c8pA2 TRP 47 HE3 -0.22 -0.02 -0.06 -0.04 7.59 7.25 1c8pA2 TRP 47 HZ2 0.04 -0.02 -0.13 -0.04 7.44 7.29 1c8pA2 TRP 47 HZ3 -0.07 0.21 0.09 -0.04 7.13 7.32 1c8pA2 TRP 47 HH2 0.15 -0.10 -0.52 -0.04 7.19 6.68 1c8pA2 LYS 48 H 0.06 0.01 -0.18 -0.55 8.42 7.76 1c8pA2 LYS 48 HA 0.03 0.13 0.35 -0.75 4.32 4.08 1c8pA2 LYS 48 HB2 -0.01 -0.06 0.02 -0.04 1.87 1.77 1c8pA2 LYS 48 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 1c8pA2 LYS 48 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 1c8pA2 LYS 48 HG3 0.03 0.00 0.02 -0.04 1.46 1.47 1c8pA2 LYS 48 HD2 0.04 -0.12 0.06 -0.04 1.69 1.63 1c8pA2 LYS 48 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1c8pA2 LYS 48 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1c8pA2 LYS 48 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1c8pA2 ASP 49 H -0.06 -0.00 -0.41 -0.55 8.40 7.38 1c8pA2 ASP 49 HA -0.04 0.12 0.50 -0.75 4.63 4.46 1c8pA2 ASP 49 HB2 -0.07 -0.12 0.08 -0.04 2.71 2.55 1c8pA2 ASP 49 HB3 -0.12 0.03 0.01 -0.04 2.70 2.58 1c8pA2 SER 50 H -0.10 0.02 -0.42 -0.55 8.46 7.41 1c8pA2 SER 50 HA -0.22 0.05 0.28 -0.75 4.49 3.84 1c8pA2 SER 50 HB2 -0.17 -0.10 -0.77 -0.04 3.95 2.86 1c8pA2 SER 50 HB3 -0.16 -0.15 0.02 -0.04 3.93 3.60 1c8pA2 LYS 51 H -0.51 0.25 0.18 -0.55 8.42 7.79 1c8pA2 LYS 51 HA -0.11 0.14 0.66 -0.75 4.32 4.25 1c8pA2 LYS 51 HB2 -0.50 0.05 0.25 -0.04 1.87 1.64 1c8pA2 LYS 51 HB3 -0.16 -0.06 0.05 -0.04 1.79 1.58 1c8pA2 LYS 51 HG2 -0.01 0.07 0.06 -0.04 1.46 1.54 1c8pA2 LYS 51 HG3 0.09 0.02 0.08 -0.04 1.46 1.61 1c8pA2 LYS 51 HD2 0.22 -0.06 0.03 -0.04 1.69 1.84 1c8pA2 LYS 51 HD3 0.08 0.04 -0.01 -0.04 1.68 1.75 1c8pA2 LYS 51 HE2 0.12 -0.00 0.04 -0.04 2.99 3.10 1c8pA2 LYS 51 HE3 0.10 -0.04 0.03 -0.04 2.99 3.04 1c8pA2 THR 52 H -0.03 0.24 0.21 -0.55 8.28 8.15 1c8pA2 THR 52 HA 0.08 0.21 0.79 -0.75 4.39 4.72 1c8pA2 THR 52 HB 0.05 -0.06 0.17 -0.04 4.32 4.44 1c8pA2 THR 52 HG23 0.11 -0.02 -0.14 -0.04 1.22 1.13 1c8pA2 GLU 53 H 0.19 0.71 0.34 -0.55 8.60 9.29 1c8pA2 GLU 53 HA 0.17 0.15 0.92 -0.75 4.29 4.76 1c8pA2 GLU 53 HB2 0.36 0.05 -0.01 -0.04 2.09 2.45 1c8pA2 GLU 53 HB3 0.31 -0.09 -0.03 -0.04 1.99 2.14 1c8pA2 GLU 53 HG2 0.22 0.04 0.04 -0.04 2.34 2.60 1c8pA2 GLU 53 HG3 0.29 -0.02 -0.05 -0.04 2.34 2.51 1c8pA2 THR 54 H 0.15 0.18 0.20 -0.55 8.28 8.26 1c8pA2 THR 54 HA 0.18 0.19 1.05 -0.75 4.39 5.06 1c8pA2 THR 54 HB 0.14 -0.00 -0.07 -0.04 4.32 4.35 1c8pA2 THR 54 HG23 0.09 0.01 -0.06 -0.04 1.22 1.22 1c8pA2 LEU 55 H 0.26 0.71 0.39 -0.55 8.37 9.19 1c8pA2 LEU 55 HA 0.24 0.14 0.99 -0.75 4.35 4.96 1c8pA2 LEU 55 HB2 0.42 0.08 0.26 -0.04 1.64 2.36 1c8pA2 LEU 55 HB3 0.45 -0.13 0.06 -0.04 1.64 1.98 1c8pA2 LEU 55 HG 0.40 -0.01 -0.18 -0.04 1.64 1.82 1c8pA2 LEU 55 HD13 0.40 0.06 -0.07 -0.04 0.93 1.28 1c8pA2 LEU 55 HD23 0.31 -0.01 -0.42 -0.04 0.89 0.73 1c8pA2 GLN 56 H 0.18 0.17 0.17 -0.55 8.47 8.45 1c8pA2 GLN 56 HA 0.12 0.11 0.58 -0.75 4.36 4.42 1c8pA2 GLN 56 HB2 0.11 -0.03 0.13 -0.04 2.15 2.33 1c8pA2 GLN 56 HB3 0.09 0.05 -0.02 -0.04 2.02 2.10 1c8pA2 GLN 56 HG2 0.10 -0.01 -0.03 -0.04 2.40 2.43 1c8pA2 GLN 56 HG3 0.08 0.02 0.02 -0.04 2.39 2.46 1c8pA2 GLN 56 HE21 0.06 0.02 0.03 -0.04 6.97 7.03 1c8pA2 GLN 56 HE22 0.06 -0.01 0.03 -0.04 7.69 7.72 1c8pA2 ASN 57 H 0.21 -0.10 -0.04 -0.55 8.53 8.06 1c8pA2 ASN 57 HA 0.37 0.47 0.41 -0.75 4.76 5.26 1c8pA2 ASN 57 HB2 0.12 -0.05 0.27 -0.04 2.88 3.17 1c8pA2 ASN 57 HB3 0.11 0.20 0.26 -0.04 2.79 3.32 1c8pA2 ASN 57 HD21 0.07 -0.01 -0.11 -0.04 7.03 6.94 1c8pA2 ASN 57 HD22 0.10 0.01 -0.07 -0.04 7.74 7.73 1c8pA2 ALA 58 H 0.40 0.14 0.15 -0.55 8.40 8.54 1c8pA2 ALA 58 HA 0.09 0.25 0.94 -0.75 4.34 4.87 1c8pA2 ALA 58 HB3 0.15 -0.01 0.09 -0.04 1.41 1.60 1c8pA2 HIS 59 H 0.04 0.18 0.14 -0.55 8.41 8.23 1c8pA2 HIS 59 HA 0.10 0.19 0.88 -0.75 4.63 5.05 1c8pA2 HIS 59 HB2 -0.11 -0.04 0.13 -0.04 3.26 3.20 1c8pA2 HIS 59 HB3 -0.20 0.16 0.31 -0.04 3.20 3.43 1c8pA2 HIS 59 HD2 -0.03 0.16 -0.43 -0.04 6.97 6.63 1c8pA2 HIS 59 HE1 0.01 0.04 0.06 -0.04 7.75 7.81 1c8pA2 SER 60 H -0.07 0.15 -0.22 -0.55 8.46 7.78 1c8pA2 SER 60 HA -1.98 -0.02 0.24 -0.75 4.49 1.98 1c8pA2 SER 60 HB2 -0.47 0.11 0.14 -0.04 3.95 3.70 1c8pA2 SER 60 HB3 -0.59 0.22 0.24 -0.04 3.93 3.76 1c8pA2 MET 61 H -0.50 0.24 0.14 -0.55 8.47 7.80 1c8pA2 MET 61 HA 0.04 0.13 0.74 -0.75 4.52 4.68 1c8pA2 MET 61 HB2 0.41 0.07 -0.18 -0.04 2.15 2.41 1c8pA2 MET 61 HB3 0.46 -0.06 -0.02 -0.04 2.03 2.37 1c8pA2 MET 61 HG2 0.16 0.07 -0.45 -0.04 2.63 2.36 1c8pA2 MET 61 HG3 0.24 0.04 -0.08 -0.04 2.56 2.72 1c8pA2 MET 61 HE3 0.20 0.00 -0.19 -0.04 2.10 2.08 1c8pA2 ALA 62 H 0.00 0.17 0.07 -0.55 8.40 8.10 1c8pA2 ALA 62 HA -0.08 0.08 0.60 -0.75 4.34 4.18 1c8pA2 ALA 62 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1c8pA2 LEU 63 H -0.08 0.16 0.38 -0.55 8.37 8.29 1c8pA2 LEU 63 HA -0.12 0.00 0.29 -0.75 4.35 3.76 1c8pA2 LEU 63 HB2 -0.09 0.08 0.05 -0.04 1.64 1.64 1c8pA2 LEU 63 HB3 -0.19 -0.00 -0.09 -0.04 1.64 1.32 1c8pA2 LEU 63 HG -0.06 0.03 0.04 -0.04 1.64 1.62 1c8pA2 LEU 63 HD13 -0.39 -0.03 -0.20 -0.04 0.93 0.26 1c8pA2 LEU 63 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1c8pA2 PRO 64 HA 0.00 0.12 0.65 -0.51 4.44 4.70 1c8pA2 PRO 64 HB2 0.06 0.00 0.06 -0.04 2.28 2.36 1c8pA2 PRO 64 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 1c8pA2 PRO 64 HG2 0.13 -0.05 0.17 -0.04 2.03 2.24 1c8pA2 PRO 64 HG3 0.09 0.06 0.13 -0.04 2.03 2.27 1c8pA2 PRO 64 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1c8pA2 PRO 64 HD3 0.05 0.20 0.20 -0.04 3.65 4.05 1c8pA2 ALA 65 H 0.12 0.13 0.11 -0.55 8.40 8.21 1c8pA2 ALA 65 HA 0.09 0.13 0.66 -0.75 4.34 4.46 1c8pA2 ALA 65 HB3 0.20 -0.00 0.17 -0.04 1.41 1.73 1c8pA2 LEU 66 H 0.03 0.33 0.16 -0.55 8.37 8.34 1c8pA2 LEU 66 HA 0.22 0.20 0.81 -0.75 4.35 4.83 1c8pA2 LEU 66 HB2 -0.22 0.05 -0.08 -0.04 1.64 1.35 1c8pA2 LEU 66 HB3 -1.08 -0.07 0.07 -0.04 1.64 0.51 1c8pA2 LEU 66 HG -0.11 0.14 -0.52 -0.04 1.64 1.12 1c8pA2 LEU 66 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 1c8pA2 LEU 66 HD23 -0.24 -0.01 -0.47 -0.04 0.89 0.13 1c8pA2 GLU 67 H -0.57 0.18 0.08 -0.55 8.60 7.75 1c8pA2 GLU 67 HA 0.04 0.21 0.84 -0.75 4.29 4.62 1c8pA2 GLU 67 HB2 0.17 0.04 -0.16 -0.04 2.09 2.10 1c8pA2 GLU 67 HB3 0.35 -0.09 0.00 -0.04 1.99 2.21 1c8pA2 GLU 67 HG2 0.09 -0.06 -0.16 -0.04 2.34 2.17 1c8pA2 GLU 67 HG3 0.06 0.17 -0.07 -0.04 2.34 2.45 1c8pA2 PRO 68 HA 0.01 0.11 0.42 -0.51 4.44 4.47 1c8pA2 PRO 68 HB2 0.03 -0.07 0.09 -0.04 2.28 2.28 1c8pA2 PRO 68 HB3 0.03 0.14 0.14 -0.04 2.02 2.29 1c8pA2 PRO 68 HG2 0.02 0.00 0.01 -0.04 2.03 2.03 1c8pA2 PRO 68 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1c8pA2 PRO 68 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 1c8pA2 PRO 68 HD3 0.01 0.17 0.11 -0.04 3.65 3.91 1c8pA2 SER 69 H 0.03 0.34 -0.12 -0.55 8.46 8.16 1c8pA2 SER 69 HA 0.02 -0.06 0.19 -0.75 4.49 3.88 1c8pA2 SER 69 HB2 0.02 -0.02 0.13 -0.04 3.95 4.03 1c8pA2 SER 69 HB3 0.02 -0.06 -0.13 -0.04 3.93 3.72 1c8pA2 THR 70 H 0.02 0.09 -0.43 -0.55 8.28 7.40 1c8pA2 THR 70 HA 0.02 0.10 0.74 -0.75 4.39 4.49 1c8pA2 THR 70 HB 0.15 0.24 -0.13 -0.04 4.32 4.55 1c8pA2 THR 70 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1c8pA2 ARG 71 H 0.00 0.13 0.14 -0.55 8.46 8.19 1c8pA2 ARG 71 HA -0.16 0.22 0.78 -0.75 4.34 4.43 1c8pA2 ARG 71 HB2 0.06 -0.01 0.17 -0.04 1.90 2.07 1c8pA2 ARG 71 HB3 0.20 -0.03 0.01 -0.04 1.80 1.94 1c8pA2 ARG 71 HG2 -0.22 0.09 -0.11 -0.04 1.67 1.39 1c8pA2 ARG 71 HG3 -0.05 -0.06 -0.09 -0.04 1.67 1.43 1c8pA2 ARG 71 HD2 0.07 0.00 -0.05 -0.04 3.22 3.20 1c8pA2 ARG 71 HD3 0.25 0.00 -0.05 -0.04 3.22 3.38 1c8pA2 TYR 72 H -0.69 0.57 0.37 -0.55 8.29 7.99 1c8pA2 TYR 72 HA -0.44 0.25 1.04 -0.75 4.56 4.65 1c8pA2 TYR 72 HB2 -1.59 -0.03 0.08 -0.04 3.06 1.49 1c8pA2 TYR 72 HB3 -1.78 -0.03 -0.10 -0.04 2.98 1.04 1c8pA2 TYR 72 HD2 -0.09 -0.05 -0.27 -0.04 7.15 6.70 1c8pA2 TYR 72 HE2 0.13 0.11 0.02 -0.04 6.85 7.07 1c8pA2 TRP 73 H -0.36 0.35 -0.26 -0.55 7.97 7.15 1c8pA2 TRP 73 HA -0.21 0.37 0.96 -0.75 4.62 4.99 1c8pA2 TRP 73 HB2 -0.93 -0.07 -0.06 -0.04 3.23 2.12 1c8pA2 TRP 73 HB3 0.04 0.03 -0.14 -0.04 3.23 3.11 1c8pA2 TRP 73 HD1 -0.43 -0.02 -0.52 -0.04 7.22 6.21 1c8pA2 TRP 73 HE1 -0.17 -0.03 -0.15 -0.04 10.20 9.82 1c8pA2 TRP 73 HE3 0.23 -0.01 -0.24 -0.04 7.59 7.54 1c8pA2 TRP 73 HZ2 -0.03 0.01 -0.07 -0.04 7.44 7.31 1c8pA2 TRP 73 HZ3 0.09 0.04 -0.12 -0.04 7.13 7.09 1c8pA2 TRP 73 HH2 0.03 0.02 -0.06 -0.04 7.19 7.14 1c8pA2 ALA 74 H 0.35 0.57 0.25 -0.55 8.40 9.02 1c8pA2 ALA 74 HA 0.55 0.44 1.24 -0.75 4.34 5.81 1c8pA2 ALA 74 HB3 0.79 -0.02 -0.09 -0.04 1.41 2.05 1c8pA2 ARG 75 H 0.40 0.40 0.30 -0.55 8.46 9.02 1c8pA2 ARG 75 HA 0.28 0.21 0.73 -0.75 4.34 4.80 1c8pA2 ARG 75 HB2 -0.02 0.01 0.00 -0.04 1.90 1.84 1c8pA2 ARG 75 HB3 -0.12 0.03 -0.13 -0.04 1.80 1.53 1c8pA2 ARG 75 HG2 -0.30 0.05 -0.02 -0.04 1.67 1.36 1c8pA2 ARG 75 HG3 -0.70 -0.05 0.01 -0.04 1.67 0.88 1c8pA2 ARG 75 HD2 -2.36 -0.00 -0.07 -0.04 3.22 0.74 1c8pA2 ARG 75 HD3 -2.10 0.01 -0.09 -0.04 3.22 1.00 1c8pA2 VAL 76 H 0.35 0.25 0.12 -0.55 8.24 8.40 1c8pA2 VAL 76 HA 0.36 0.46 0.92 -0.75 4.13 5.12 1c8pA2 VAL 76 HB -0.28 -0.01 -0.31 -0.04 2.12 1.47 1c8pA2 VAL 76 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.55 1c8pA2 VAL 76 HG23 -0.97 0.01 -0.25 -0.04 0.95 -0.31 1c8pA2 ARG 77 H -0.14 0.58 0.30 -0.55 8.46 8.65 1c8pA2 ARG 77 HA -0.05 0.06 0.92 -0.75 4.34 4.51 1c8pA2 ARG 77 HB2 -0.09 -0.04 -0.10 -0.04 1.90 1.63 1c8pA2 ARG 77 HB3 -0.87 0.13 -0.22 -0.04 1.80 0.80 1c8pA2 ARG 77 HG2 -2.31 0.13 0.11 -0.04 1.67 -0.44 1c8pA2 ARG 77 HG3 -0.38 -0.26 0.24 -0.04 1.67 1.24 1c8pA2 ARG 77 HD2 -1.17 0.02 -0.02 -0.04 3.22 2.00 1c8pA2 ARG 77 HD3 -0.95 -0.07 -0.08 -0.04 3.22 2.09 1c8pA2 VAL 78 H -0.03 0.11 0.19 -0.55 8.24 7.95 1c8pA2 VAL 78 HA -0.42 0.37 1.04 -0.75 4.13 4.37 1c8pA2 VAL 78 HB 0.14 0.03 -0.07 -0.04 2.12 2.18 1c8pA2 VAL 78 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1c8pA2 VAL 78 HG23 -0.23 -0.00 -0.08 -0.04 0.95 0.60 1c8pA2 ARG 79 H -0.81 0.50 0.27 -0.55 8.46 7.88 1c8pA2 ARG 79 HA -0.51 0.11 0.78 -0.75 4.34 3.96 1c8pA2 ARG 79 HB2 -1.72 0.03 -0.15 -0.04 1.90 0.02 1c8pA2 ARG 79 HB3 -1.52 0.08 0.02 -0.04 1.80 0.34 1c8pA2 ARG 79 HG2 -1.16 0.11 -0.13 -0.04 1.67 0.45 1c8pA2 ARG 79 HG3 -1.08 -0.08 -0.28 -0.04 1.67 0.19 1c8pA2 ARG 79 HD2 -0.43 0.09 0.14 -0.04 3.22 2.97 1c8pA2 ARG 79 HD3 -0.22 -0.20 0.02 -0.04 3.22 2.78 1c8pA2 THR 80 H -0.55 0.18 0.02 -0.55 8.28 7.38 1c8pA2 THR 80 HA -1.34 0.24 0.80 -0.75 4.39 3.33 1c8pA2 THR 80 HB -0.34 0.09 0.07 -0.04 4.32 4.09 1c8pA2 THR 80 HG23 -0.17 0.03 -0.13 -0.04 1.22 0.91 1c8pA2 SER 81 H -0.85 0.23 -0.31 -0.55 8.46 6.99 1c8pA2 SER 81 HA -1.79 0.09 0.31 -0.75 4.49 2.34 1c8pA2 SER 81 HB2 -0.72 0.07 0.03 -0.04 3.95 3.29 1c8pA2 SER 81 HB3 -0.48 -0.05 0.15 -0.04 3.93 3.50 1c8pA2 ARG 82 H -0.34 0.60 0.39 -0.55 8.46 8.56 1c8pA2 ARG 82 HA -0.10 0.06 0.42 -0.75 4.34 3.96 1c8pA2 ARG 82 HB2 -0.07 0.11 0.15 -0.04 1.90 2.05 1c8pA2 ARG 82 HB3 0.00 -0.03 0.23 -0.04 1.80 1.96 1c8pA2 ARG 82 HG2 -0.03 0.04 -0.03 -0.04 1.67 1.61 1c8pA2 ARG 82 HG3 -0.02 0.00 -0.03 -0.04 1.67 1.59 1c8pA2 ARG 82 HD2 -0.01 -0.02 0.08 -0.04 3.22 3.22 1c8pA2 ARG 82 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1c8pA2 THR 83 H -0.07 0.70 -0.08 -0.55 8.28 8.28 1c8pA2 THR 83 HA 0.01 0.07 0.38 -0.75 4.39 4.09 1c8pA2 THR 83 HB 0.01 0.03 0.06 -0.04 4.32 4.38 1c8pA2 THR 83 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.10 1c8pA2 GLY 84 H 0.03 0.54 0.46 -0.55 8.43 8.91 1c8pA2 GLY 84 HA2 0.04 0.21 0.79 -0.51 4.01 4.54 1c8pA2 GLY 84 HA3 0.02 -0.03 0.39 -0.51 4.01 3.89 1c8pA2 TYR 85 H 0.24 -0.06 -0.77 -0.55 8.29 7.15 1c8pA2 TYR 85 HA -0.05 0.09 0.32 -0.75 4.56 4.17 1c8pA2 TYR 85 HB2 -0.08 0.01 0.14 -0.04 3.06 3.09 1c8pA2 TYR 85 HB3 -0.10 -0.16 0.08 -0.04 2.98 2.76 1c8pA2 TYR 85 HD2 -0.11 0.03 -0.21 -0.04 7.15 6.82 1c8pA2 TYR 85 HE2 -0.17 -0.06 -0.15 -0.04 6.85 6.42 1c8pA2 ASN 86 H -0.37 -0.03 0.03 -0.55 8.53 7.61 1c8pA2 ASN 86 HA -0.36 0.34 0.85 -0.75 4.76 4.85 1c8pA2 ASN 86 HB2 -0.18 -0.00 0.12 -0.04 2.88 2.77 1c8pA2 ASN 86 HB3 -0.14 0.12 0.04 -0.04 2.79 2.76 1c8pA2 ASN 86 HD21 -0.00 0.02 0.04 -0.04 7.03 7.04 1c8pA2 ASN 86 HD22 -0.04 0.09 0.02 -0.04 7.74 7.76 1c8pA2 GLY 87 H -0.25 0.04 0.08 -0.55 8.43 7.76 1c8pA2 GLY 87 HA2 0.00 -0.02 0.24 -0.51 4.01 3.73 1c8pA2 GLY 87 HA3 -0.05 0.19 0.42 -0.51 4.01 4.06 1c8pA2 ILE 88 H 0.09 -0.05 0.15 -0.55 8.25 7.89 1c8pA2 ILE 88 HA 0.10 0.23 0.73 -0.75 4.18 4.49 1c8pA2 ILE 88 HB 0.05 0.13 0.09 -0.04 1.89 2.12 1c8pA2 ILE 88 HG12 0.07 0.24 -0.28 -0.04 1.49 1.48 1c8pA2 ILE 88 HG13 0.04 0.05 -0.04 -0.04 1.21 1.22 1c8pA2 ILE 88 HG23 0.01 -0.03 0.02 -0.04 0.93 0.89 1c8pA2 ILE 88 HD13 0.07 -0.09 0.06 -0.04 0.88 0.89 1c8pA2 TRP 89 H 0.15 -0.19 -0.01 -0.55 7.97 7.36 1c8pA2 TRP 89 HA -0.08 -0.12 0.30 -0.75 4.62 3.97 1c8pA2 TRP 89 HB2 -0.12 0.35 -0.31 -0.04 3.23 3.11 1c8pA2 TRP 89 HB3 -0.22 -0.05 -0.12 -0.04 3.23 2.81 1c8pA2 TRP 89 HD1 -0.00 -0.01 -0.60 -0.04 7.22 6.56 1c8pA2 TRP 89 HE1 0.04 0.05 -0.13 -0.04 10.20 10.12 1c8pA2 TRP 89 HE3 -0.33 -0.07 -0.27 -0.04 7.59 6.87 1c8pA2 TRP 89 HZ2 -0.05 0.03 -0.14 -0.04 7.44 7.24 1c8pA2 TRP 89 HZ3 -0.27 -0.06 -0.11 -0.04 7.13 6.65 1c8pA2 TRP 89 HH2 -0.11 0.01 -0.44 -0.04 7.19 6.61 1c8pA2 SER 90 H -0.03 0.33 0.16 -0.55 8.46 8.38 1c8pA2 SER 90 HA -0.01 -0.03 0.43 -0.75 4.49 4.13 1c8pA2 SER 90 HB2 -0.01 0.16 0.02 -0.04 3.95 4.08 1c8pA2 SER 90 HB3 -0.07 0.04 0.13 -0.04 3.93 3.99 1c8pA2 GLU 91 H -0.05 -0.04 -0.06 -0.55 8.60 7.90 1c8pA2 GLU 91 HA -0.06 0.14 0.33 -0.75 4.29 3.94 1c8pA2 GLU 91 HB2 0.03 -0.05 -0.29 -0.04 2.09 1.74 1c8pA2 GLU 91 HB3 0.09 0.03 0.08 -0.04 1.99 2.15 1c8pA2 GLU 91 HG2 0.02 0.20 0.39 -0.04 2.34 2.92 1c8pA2 GLU 91 HG3 0.03 -0.08 0.17 -0.04 2.34 2.42 1c8pA2 TRP 92 H 0.10 0.22 0.05 -0.55 7.97 7.80 1c8pA2 TRP 92 HA 0.00 -0.07 0.33 -0.75 4.62 4.12 1c8pA2 TRP 92 HB2 -0.07 -0.03 -0.32 -0.04 3.23 2.76 1c8pA2 TRP 92 HB3 -0.09 0.06 -0.11 -0.04 3.23 3.05 1c8pA2 TRP 92 HD1 -0.11 -0.05 -0.07 -0.04 7.22 6.95 1c8pA2 TRP 92 HE1 -0.14 -0.03 -0.03 -0.04 10.20 9.97 1c8pA2 TRP 92 HE3 -0.03 -0.11 -0.20 -0.04 7.59 7.21 1c8pA2 TRP 92 HZ2 -0.10 0.00 -0.11 -0.04 7.44 7.19 1c8pA2 TRP 92 HZ3 0.01 0.09 -0.52 -0.04 7.13 6.68 1c8pA2 TRP 92 HH2 -0.00 -0.03 -0.38 -0.04 7.19 6.74 1c8pA2 SER 93 H 0.41 0.20 -0.03 -0.55 8.46 8.50 1c8pA2 SER 93 HA 0.14 0.06 0.57 -0.75 4.49 4.51 1c8pA2 SER 93 HB2 0.14 0.09 0.10 -0.04 3.95 4.24 1c8pA2 SER 93 HB3 0.13 0.05 0.24 -0.04 3.93 4.31 1c8pA2 GLU 94 H 0.11 0.13 0.20 -0.55 8.60 8.49 1c8pA2 GLU 94 HA 0.09 -0.01 0.40 -0.75 4.29 4.01 1c8pA2 GLU 94 HB2 0.10 0.06 0.09 -0.04 2.09 2.29 1c8pA2 GLU 94 HB3 0.08 -0.00 0.19 -0.04 1.99 2.21 1c8pA2 GLU 94 HG2 0.12 -0.10 0.13 -0.04 2.34 2.46 1c8pA2 GLU 94 HG3 0.10 0.07 -0.00 -0.04 2.34 2.46 1c8pA2 ALA 95 H 0.10 0.03 0.18 -0.55 8.40 8.16 1c8pA2 ALA 95 HA 0.22 0.12 0.39 -0.75 4.34 4.32 1c8pA2 ALA 95 HB3 0.36 -0.02 0.00 -0.04 1.41 1.71 1c8pA2 ARG 96 H 0.35 0.38 0.20 -0.55 8.46 8.83 1c8pA2 ARG 96 HA 0.03 0.12 0.87 -0.75 4.34 4.61 1c8pA2 ARG 96 HB2 0.27 0.05 0.03 -0.04 1.90 2.21 1c8pA2 ARG 96 HB3 0.21 -0.06 -0.12 -0.04 1.80 1.79 1c8pA2 ARG 96 HG2 0.14 0.14 -0.30 -0.04 1.67 1.61 1c8pA2 ARG 96 HG3 0.14 0.10 -0.18 -0.04 1.67 1.68 1c8pA2 ARG 96 HD2 0.06 -0.06 0.04 -0.04 3.22 3.22 1c8pA2 ARG 96 HD3 0.06 0.07 0.14 -0.04 3.22 3.45 1c8pA2 SER 97 H -0.45 0.18 0.12 -0.55 8.46 7.77 1c8pA2 SER 97 HA -1.04 0.33 0.96 -0.75 4.49 3.99 1c8pA2 SER 97 HB2 -2.38 -0.02 -0.09 -0.04 3.95 1.42 1c8pA2 SER 97 HB3 -3.99 -0.02 -0.06 -0.04 3.93 -0.18 1c8pA2 TRP 98 H -0.75 0.57 0.32 -0.55 7.97 7.57 1c8pA2 TRP 98 HA -0.18 0.16 0.77 -0.75 4.62 4.62 1c8pA2 TRP 98 HB2 -0.11 -0.03 0.10 -0.04 3.23 3.15 1c8pA2 TRP 98 HB3 -0.13 0.03 -0.23 -0.04 3.23 2.87 1c8pA2 TRP 98 HD1 -0.72 0.25 -0.56 -0.04 7.22 6.14 1c8pA2 TRP 98 HE1 -0.86 0.03 -0.17 -0.04 10.20 9.16 1c8pA2 TRP 98 HE3 -0.06 0.01 -0.21 -0.04 7.59 7.30 1c8pA2 TRP 98 HZ2 -0.12 0.02 -0.12 -0.04 7.44 7.18 1c8pA2 TRP 98 HZ3 0.15 -0.04 -0.06 -0.04 7.13 7.13 1c8pA2 TRP 98 HH2 0.19 -0.03 -0.15 -0.04 7.19 7.15 1c8pA2 ASP 99 H 0.20 0.19 0.16 -0.55 8.40 8.41 1c8pA2 ASP 99 HA -0.08 0.15 0.89 -0.75 4.63 4.84 1c8pA2 ASP 99 HB2 0.10 0.04 0.11 -0.04 2.71 2.93 1c8pA2 ASP 99 HB3 0.04 -0.08 0.04 -0.04 2.70 2.67 1c8pA2 THR 100 H -0.07 0.29 0.20 -0.55 8.28 8.15 1c8pA2 THR 100 HA -0.35 0.15 0.57 -0.75 4.39 4.00 1c8pA2 THR 100 HB -0.06 -0.03 -0.00 -0.04 4.32 4.18 1c8pA2 THR 100 HG23 -0.46 0.01 0.02 -0.04 1.22 0.74 1c8pA2 GLU 101 H 0.08 -0.09 -0.36 -0.55 8.60 7.68 1c8pA2 GLU 101 HA 0.08 -0.02 0.31 -0.75 4.29 3.91 1c8pA2 GLU 101 HB2 0.24 0.19 -0.51 -0.04 2.09 1.98 1c8pA2 GLU 101 HB3 0.09 0.04 0.01 -0.04 1.99 2.09 1c8pA2 GLU 101 HG2 0.11 -0.06 -0.01 -0.04 2.34 2.33 1c8pA2 GLU 101 HG3 0.11 0.01 -0.12 -0.04 2.34 2.30 1c8pA2 SER 102 H 0.04 0.17 0.05 -0.55 8.46 8.18 1c8pA2 SER 102 HA 0.03 0.12 0.48 -0.75 4.49 4.36 1c8pA2 SER 102 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 1c8pA2 SER 102 HB3 0.02 0.07 0.06 -0.04 3.93 4.04