============================================================================= 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 -15.595 17.896 -19.605 -99.200 -91.000 TRP 22 1.040 0.203 19.598 -17.558 -99.200 -91.000 TRP6 22 1.020 -1.445 19.417 -19.232 -99.200 -91.000 TYR 29 0.840 16.151 16.363 -12.227 -99.200 -91.000 HIS 31 0.900 18.646 27.427 -15.985 -99.200 -91.000 HIS 34 0.900 10.729 19.105 -16.052 -99.200 -91.000 PHE 36 1.000 4.628 19.242 -18.199 -99.200 -91.000 TYR 40 0.840 -7.764 13.723 -25.503 -99.200 -91.000 TRP 47 1.040 -5.555 3.546 -21.452 -99.200 -91.000 TRP6 47 1.020 -5.268 5.766 -20.703 -99.200 -91.000 HIS 59 0.900 3.088 23.848 -15.114 -99.200 -91.000 TYR 72 0.840 -13.296 11.625 -22.821 -99.200 -91.000 TRP 73 1.040 -11.224 5.737 -17.111 -99.200 -91.000 TRP6 73 1.020 -10.729 5.177 -14.873 -99.200 -91.000 TYR 85 0.840 16.227 13.567 -23.007 -99.200 -91.000 TRP 89 1.040 9.977 10.848 -22.900 -99.200 -91.000 TRP6 89 1.020 8.106 12.261 -23.173 -99.200 -91.000 TRP 92 1.040 2.196 6.703 -19.765 -99.200 -91.000 TRP6 92 1.020 1.016 8.504 -20.730 -99.200 -91.000 TRP 98 1.040 -13.248 14.264 -17.890 -99.200 -91.000 TRP6 98 1.020 -11.126 13.798 -18.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c8pA5 MET 1 HA 0.02 -0.06 0.16 -0.75 4.52 3.89 1c8pA5 MET 1 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 1c8pA5 MET 1 HB3 0.02 -0.01 0.16 -0.04 2.03 2.15 1c8pA5 MET 1 HG2 0.02 0.03 -0.07 -0.04 2.63 2.57 1c8pA5 MET 1 HG3 0.01 -0.02 0.00 -0.04 2.56 2.52 1c8pA5 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 1c8pA5 ILE 2 H 0.03 0.11 -0.02 -0.55 8.25 7.82 1c8pA5 ILE 2 HA 0.03 0.22 0.76 -0.75 4.18 4.44 1c8pA5 ILE 2 HB 0.04 -0.10 0.20 -0.04 1.89 1.98 1c8pA5 ILE 2 HG12 0.05 -0.22 0.01 -0.04 1.49 1.29 1c8pA5 ILE 2 HG13 0.05 0.06 0.04 -0.04 1.21 1.31 1c8pA5 ILE 2 HG23 0.03 0.10 -0.30 -0.04 0.93 0.72 1c8pA5 ILE 2 HD13 0.04 0.00 -0.12 -0.04 0.88 0.77 1c8pA5 GLN 3 H 0.04 0.16 0.13 -0.55 8.47 8.25 1c8pA5 GLN 3 HA 0.05 0.06 0.35 -0.75 4.36 4.07 1c8pA5 GLN 3 HB2 0.05 0.02 0.03 -0.04 2.15 2.22 1c8pA5 GLN 3 HB3 0.04 0.00 0.14 -0.04 2.02 2.17 1c8pA5 GLN 3 HG2 0.05 -0.07 0.13 -0.04 2.40 2.47 1c8pA5 GLN 3 HG3 0.05 0.02 -0.03 -0.04 2.39 2.40 1c8pA5 GLN 3 HE21 0.04 0.00 0.03 -0.04 6.97 7.00 1c8pA5 GLN 3 HE22 0.04 -0.02 0.06 -0.04 7.69 7.72 1c8pA5 MET 4 H 0.05 0.09 -0.46 -0.55 8.47 7.60 1c8pA5 MET 4 HA 0.05 0.11 0.48 -0.75 4.52 4.40 1c8pA5 MET 4 HB2 0.07 0.13 -0.37 -0.04 2.15 1.95 1c8pA5 MET 4 HB3 0.06 -0.14 -0.10 -0.04 2.03 1.81 1c8pA5 MET 4 HG2 0.07 -0.01 0.09 -0.04 2.63 2.73 1c8pA5 MET 4 HG3 0.11 0.01 -0.03 -0.04 2.56 2.60 1c8pA5 MET 4 HE3 0.07 0.01 -0.08 -0.04 2.10 2.07 1c8pA5 ALA 5 H 0.03 0.15 0.07 -0.55 8.40 8.11 1c8pA5 ALA 5 HA 0.05 0.24 0.90 -0.75 4.34 4.77 1c8pA5 ALA 5 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1c8pA5 PRO 6 HA 0.07 -0.06 0.36 -0.51 4.44 4.30 1c8pA5 PRO 6 HB2 0.11 0.03 0.04 -0.04 2.28 2.42 1c8pA5 PRO 6 HB3 0.11 -0.04 -0.02 -0.04 2.02 2.03 1c8pA5 PRO 6 HG2 0.12 0.50 -0.24 -0.04 2.03 2.38 1c8pA5 PRO 6 HG3 0.09 -0.32 -0.11 -0.04 2.03 1.65 1c8pA5 PRO 6 HD2 0.07 0.14 0.21 -0.04 3.68 4.06 1c8pA5 PRO 6 HD3 0.07 0.37 0.22 -0.04 3.65 4.26 1c8pA5 PRO 7 HA 0.02 0.07 0.49 -0.51 4.44 4.52 1c8pA5 PRO 7 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 1c8pA5 PRO 7 HB3 0.01 -0.07 0.08 -0.04 2.02 1.99 1c8pA5 PRO 7 HG2 0.03 0.04 -0.11 -0.04 2.03 1.96 1c8pA5 PRO 7 HG3 0.15 -0.01 -0.09 -0.04 2.03 2.03 1c8pA5 PRO 7 HD2 0.10 0.02 0.17 -0.04 3.68 3.92 1c8pA5 PRO 7 HD3 0.10 0.07 0.17 -0.04 3.65 3.95 1c8pA5 SER 8 H 0.02 0.26 0.31 -0.55 8.46 8.50 1c8pA5 SER 8 HA 0.07 0.17 0.69 -0.75 4.49 4.67 1c8pA5 SER 8 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 1c8pA5 SER 8 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 1c8pA5 LEU 9 H 0.08 0.25 0.18 -0.55 8.37 8.33 1c8pA5 LEU 9 HA 0.16 0.08 0.58 -0.75 4.35 4.42 1c8pA5 LEU 9 HB2 0.16 0.05 -0.20 -0.04 1.64 1.60 1c8pA5 LEU 9 HB3 0.16 0.01 -0.15 -0.04 1.64 1.62 1c8pA5 LEU 9 HG 0.23 0.10 -0.19 -0.04 1.64 1.73 1c8pA5 LEU 9 HD13 0.21 0.00 -0.31 -0.04 0.93 0.80 1c8pA5 LEU 9 HD23 0.44 -0.03 -0.11 -0.04 0.89 1.14 1c8pA5 ASN 10 H 0.05 0.05 0.01 -0.55 8.53 8.09 1c8pA5 ASN 10 HA -0.04 0.08 0.58 -0.75 4.76 4.63 1c8pA5 ASN 10 HB2 -0.05 0.05 0.04 -0.04 2.88 2.88 1c8pA5 ASN 10 HB3 -0.01 0.09 -0.20 -0.04 2.79 2.63 1c8pA5 ASN 10 HD21 -0.07 0.08 0.05 -0.04 7.03 7.05 1c8pA5 ASN 10 HD22 -0.02 -0.10 -0.15 -0.04 7.74 7.42 1c8pA5 VAL 11 H -0.23 0.15 0.10 -0.55 8.24 7.71 1c8pA5 VAL 11 HA -0.26 0.26 0.68 -0.75 4.13 4.06 1c8pA5 VAL 11 HB -0.67 -0.07 -0.11 -0.04 2.12 1.23 1c8pA5 VAL 11 HG13 -1.28 -0.02 -0.16 -0.04 0.97 -0.54 1c8pA5 VAL 11 HG23 -0.86 0.01 -0.05 -0.04 0.95 0.01 1c8pA5 THR 12 H -0.16 1.03 0.43 -0.55 8.28 9.03 1c8pA5 THR 12 HA -0.09 0.09 0.98 -0.75 4.39 4.61 1c8pA5 THR 12 HB -0.09 0.01 0.05 -0.04 4.32 4.25 1c8pA5 THR 12 HG23 -0.11 0.03 -0.21 -0.04 1.22 0.89 1c8pA5 LYS 13 H -0.08 0.12 0.16 -0.55 8.42 8.06 1c8pA5 LYS 13 HA -0.23 0.27 0.60 -0.75 4.32 4.21 1c8pA5 LYS 13 HB2 -0.10 0.03 0.14 -0.04 1.87 1.89 1c8pA5 LYS 13 HB3 -0.14 -0.05 -0.01 -0.04 1.79 1.55 1c8pA5 LYS 13 HG2 -0.45 -0.14 -0.02 -0.04 1.46 0.81 1c8pA5 LYS 13 HG3 -0.49 0.05 -0.09 -0.04 1.46 0.89 1c8pA5 LYS 13 HD2 -0.10 0.06 -0.02 -0.04 1.69 1.58 1c8pA5 LYS 13 HD3 -0.13 -0.00 0.01 -0.04 1.68 1.51 1c8pA5 LYS 13 HE2 -0.14 -0.00 0.02 -0.04 2.99 2.83 1c8pA5 LYS 13 HE3 -0.37 -0.12 -0.01 -0.04 2.99 2.45 1c8pA5 ASP 14 H -0.17 0.19 0.17 -0.55 8.40 8.04 1c8pA5 ASP 14 HA -0.08 0.15 0.67 -0.75 4.63 4.61 1c8pA5 ASP 14 HB2 -0.08 0.04 0.04 -0.04 2.71 2.66 1c8pA5 ASP 14 HB3 -0.07 -0.01 0.14 -0.04 2.70 2.72 1c8pA5 GLY 15 H -0.12 -0.01 0.04 -0.55 8.43 7.79 1c8pA5 GLY 15 HA2 -0.08 0.01 0.32 -0.51 4.01 3.76 1c8pA5 GLY 15 HA3 -0.07 0.27 0.84 -0.51 4.01 4.55 1c8pA5 ASP 16 H -0.15 0.02 0.13 -0.55 8.40 7.85 1c8pA5 ASP 16 HA -0.17 0.01 0.29 -0.75 4.63 4.00 1c8pA5 ASP 16 HB2 -0.06 0.29 0.20 -0.04 2.71 3.10 1c8pA5 ASP 16 HB3 -0.06 0.00 0.18 -0.04 2.70 2.78 1c8pA5 SER 17 H -0.25 -0.15 -0.27 -0.55 8.46 7.25 1c8pA5 SER 17 HA -0.11 0.18 0.67 -0.75 4.49 4.47 1c8pA5 SER 17 HB2 -0.08 0.00 -0.17 -0.04 3.95 3.67 1c8pA5 SER 17 HB3 -0.05 0.10 -0.03 -0.04 3.93 3.91 1c8pA5 TYR 18 H 0.01 0.25 0.06 -0.55 8.29 8.06 1c8pA5 TYR 18 HA -0.15 0.14 0.57 -0.75 4.56 4.37 1c8pA5 TYR 18 HB2 -0.05 0.05 0.00 -0.04 3.06 3.02 1c8pA5 TYR 18 HB3 -0.35 -0.07 -0.09 -0.04 2.98 2.43 1c8pA5 TYR 18 HD2 -0.15 0.01 -0.14 -0.04 7.15 6.83 1c8pA5 TYR 18 HE2 0.01 0.08 -0.05 -0.04 6.85 6.85 1c8pA5 SER 19 H -0.10 0.18 0.14 -0.55 8.46 8.14 1c8pA5 SER 19 HA -0.06 -0.22 0.57 -0.75 4.49 4.02 1c8pA5 SER 19 HB2 -0.06 0.03 0.14 -0.04 3.95 4.02 1c8pA5 SER 19 HB3 -0.09 0.11 -0.01 -0.04 3.93 3.89 1c8pA5 LEU 20 H -0.01 -0.00 0.07 -0.55 8.37 7.89 1c8pA5 LEU 20 HA -0.11 0.22 0.56 -0.75 4.35 4.27 1c8pA5 LEU 20 HB2 0.63 0.01 -0.11 -0.04 1.64 2.13 1c8pA5 LEU 20 HB3 0.21 -0.01 -0.08 -0.04 1.64 1.73 1c8pA5 LEU 20 HG 0.37 -0.08 0.00 -0.04 1.64 1.89 1c8pA5 LEU 20 HD13 0.34 0.02 -0.11 -0.04 0.93 1.14 1c8pA5 LEU 20 HD23 -0.11 -0.00 -0.16 -0.04 0.89 0.57 1c8pA5 ARG 21 H -0.04 0.11 0.14 -0.55 8.46 8.11 1c8pA5 ARG 21 HA -0.55 0.31 0.94 -0.75 4.34 4.29 1c8pA5 ARG 21 HB2 -0.20 0.04 -0.10 -0.04 1.90 1.60 1c8pA5 ARG 21 HB3 -0.14 -0.03 0.19 -0.04 1.80 1.79 1c8pA5 ARG 21 HG2 -0.17 -0.07 -0.05 -0.04 1.67 1.34 1c8pA5 ARG 21 HG3 -0.26 0.13 0.03 -0.04 1.67 1.53 1c8pA5 ARG 21 HD2 -0.14 0.01 -0.03 -0.04 3.22 3.02 1c8pA5 ARG 21 HD3 -0.12 -0.02 -0.03 -0.04 3.22 3.01 1c8pA5 TRP 22 H -0.90 0.15 -0.09 -0.55 7.97 6.57 1c8pA5 TRP 22 HA -0.15 0.22 0.72 -0.75 4.62 4.66 1c8pA5 TRP 22 HB2 -0.25 0.02 -0.07 -0.04 3.23 2.89 1c8pA5 TRP 22 HB3 -0.10 -0.08 0.02 -0.04 3.23 3.02 1c8pA5 TRP 22 HD1 -1.10 -0.01 -0.17 -0.04 7.22 5.90 1c8pA5 TRP 22 HE1 -0.55 0.51 -0.06 -0.04 10.20 10.06 1c8pA5 TRP 22 HE3 -0.03 -0.06 -0.19 -0.04 7.59 7.27 1c8pA5 TRP 22 HZ2 0.10 0.05 -0.26 -0.04 7.44 7.29 1c8pA5 TRP 22 HZ3 0.03 -0.09 -0.12 -0.04 7.13 6.91 1c8pA5 TRP 22 HH2 0.07 -0.01 -0.29 -0.04 7.19 6.92 1c8pA5 GLU 23 H -0.05 0.17 0.22 -0.55 8.60 8.39 1c8pA5 GLU 23 HA -0.69 0.19 0.97 -0.75 4.29 4.01 1c8pA5 GLU 23 HB2 -0.11 -0.02 0.08 -0.04 2.09 2.00 1c8pA5 GLU 23 HB3 -0.12 0.03 -0.03 -0.04 1.99 1.82 1c8pA5 GLU 23 HG2 -0.20 0.02 0.05 -0.04 2.34 2.17 1c8pA5 GLU 23 HG3 -0.15 0.04 -0.14 -0.04 2.34 2.05 1c8pA5 THR 24 H -0.40 0.23 0.17 -0.55 8.28 7.73 1c8pA5 THR 24 HA -0.04 0.21 1.01 -0.75 4.39 4.81 1c8pA5 THR 24 HB 0.00 -0.18 0.01 -0.04 4.32 4.10 1c8pA5 THR 24 HG23 0.13 0.04 -0.01 -0.04 1.22 1.33 1c8pA5 MET 25 H -0.03 0.13 0.22 -0.55 8.47 8.23 1c8pA5 MET 25 HA -0.00 0.29 0.85 -0.75 4.52 4.90 1c8pA5 MET 25 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 1c8pA5 MET 25 HB3 -0.04 -0.08 0.04 -0.04 2.03 1.91 1c8pA5 MET 25 HG2 -0.02 0.04 0.02 -0.04 2.63 2.63 1c8pA5 MET 25 HG3 -0.01 0.02 0.09 -0.04 2.56 2.61 1c8pA5 MET 25 HE3 -0.02 -0.03 -0.14 -0.04 2.10 1.87 1c8pA5 LYS 26 H -0.09 0.02 0.05 -0.55 8.42 7.85 1c8pA5 LYS 26 HA -0.15 0.05 0.29 -0.75 4.32 3.75 1c8pA5 LYS 26 HB2 0.06 0.10 0.23 -0.04 1.87 2.22 1c8pA5 LYS 26 HB3 0.18 0.01 0.15 -0.04 1.79 2.08 1c8pA5 LYS 26 HG2 0.05 0.11 -0.79 -0.04 1.46 0.80 1c8pA5 LYS 26 HG3 0.10 0.05 -0.14 -0.04 1.46 1.43 1c8pA5 LYS 26 HD2 0.02 -0.22 -0.34 -0.04 1.69 1.11 1c8pA5 LYS 26 HD3 0.17 0.10 -0.18 -0.04 1.68 1.72 1c8pA5 LYS 26 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.90 1c8pA5 LYS 26 HE3 0.12 0.03 -0.06 -0.04 2.99 3.04 1c8pA5 MET 27 H -0.08 -0.02 -0.40 -0.55 8.47 7.42 1c8pA5 MET 27 HA -0.19 0.06 0.22 -0.75 4.52 3.86 1c8pA5 MET 27 HB2 -1.29 0.09 0.10 -0.04 2.15 1.00 1c8pA5 MET 27 HB3 -0.39 0.06 0.11 -0.04 2.03 1.78 1c8pA5 MET 27 HG2 0.18 -0.05 -0.62 -0.04 2.63 2.10 1c8pA5 MET 27 HG3 0.18 0.08 -0.09 -0.04 2.56 2.69 1c8pA5 MET 27 HE3 -0.17 -0.04 0.00 -0.04 2.10 1.85 1c8pA5 ARG 28 H -0.07 0.14 -0.71 -0.55 8.46 7.26 1c8pA5 ARG 28 HA -0.01 0.00 0.20 -0.75 4.34 3.77 1c8pA5 ARG 28 HB2 -0.09 0.11 0.03 -0.04 1.90 1.91 1c8pA5 ARG 28 HB3 -0.03 -0.01 0.12 -0.04 1.80 1.85 1c8pA5 ARG 28 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.57 1c8pA5 ARG 28 HG3 -0.05 0.01 -0.06 -0.04 1.67 1.53 1c8pA5 ARG 28 HD2 -0.11 -0.17 -0.33 -0.04 3.22 2.57 1c8pA5 ARG 28 HD3 -0.09 0.10 -0.23 -0.04 3.22 2.96 1c8pA5 TYR 29 H 0.03 0.36 -0.30 -0.55 8.29 7.84 1c8pA5 TYR 29 HA -0.01 0.16 0.67 -0.75 4.56 4.63 1c8pA5 TYR 29 HB2 0.02 -0.02 0.17 -0.04 3.06 3.19 1c8pA5 TYR 29 HB3 -0.04 -0.05 0.02 -0.04 2.98 2.87 1c8pA5 TYR 29 HD2 0.00 -0.04 -0.01 -0.04 7.15 7.07 1c8pA5 TYR 29 HE2 0.00 -0.05 0.00 -0.04 6.85 6.77 1c8pA5 GLU 30 H 0.17 0.18 0.14 -0.55 8.60 8.54 1c8pA5 GLU 30 HA 0.04 0.12 0.29 -0.75 4.29 3.99 1c8pA5 GLU 30 HB2 -0.04 0.18 -0.45 -0.04 2.09 1.73 1c8pA5 GLU 30 HB3 -0.15 -0.02 -0.07 -0.04 1.99 1.71 1c8pA5 GLU 30 HG2 -0.62 -0.07 0.09 -0.04 2.34 1.69 1c8pA5 GLU 30 HG3 -0.22 0.02 0.15 -0.04 2.34 2.26 1c8pA5 HIS 31 H -0.37 0.18 0.07 -0.55 8.41 7.75 1c8pA5 HIS 31 HA 0.01 0.10 0.46 -0.75 4.63 4.45 1c8pA5 HIS 31 HB2 -0.02 -0.02 0.23 -0.04 3.26 3.41 1c8pA5 HIS 31 HB3 -0.01 0.05 0.11 -0.04 3.20 3.32 1c8pA5 HIS 31 HD2 -0.01 0.00 0.05 -0.04 6.97 6.97 1c8pA5 HIS 31 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 1c8pA5 ILE 32 H 0.07 0.53 0.47 -0.55 8.25 8.77 1c8pA5 ILE 32 HA -0.13 0.07 0.64 -0.75 4.18 4.01 1c8pA5 ILE 32 HB -0.31 -0.05 0.05 -0.04 1.89 1.54 1c8pA5 ILE 32 HG12 -0.14 0.06 -0.06 -0.04 1.49 1.32 1c8pA5 ILE 32 HG13 -0.02 0.00 -0.22 -0.04 1.21 0.93 1c8pA5 ILE 32 HG23 -0.54 -0.01 -0.07 -0.04 0.93 0.28 1c8pA5 ILE 32 HD13 0.27 0.02 0.15 -0.04 0.88 1.28 1c8pA5 ASP 33 H -0.25 0.01 0.12 -0.55 8.40 7.74 1c8pA5 ASP 33 HA -0.07 0.29 0.77 -0.75 4.63 4.87 1c8pA5 ASP 33 HB2 -0.17 -0.18 0.16 -0.04 2.71 2.48 1c8pA5 ASP 33 HB3 -0.13 0.04 0.20 -0.04 2.70 2.78 1c8pA5 HIS 34 H -0.22 0.02 -0.49 -0.55 8.41 7.17 1c8pA5 HIS 34 HA -0.40 0.29 0.45 -0.75 4.63 4.22 1c8pA5 HIS 34 HB2 -0.07 0.02 0.04 -0.04 3.26 3.21 1c8pA5 HIS 34 HB3 -0.40 0.03 -0.07 -0.04 3.20 2.72 1c8pA5 HIS 34 HD2 -0.24 0.04 -0.43 -0.04 6.97 6.29 1c8pA5 HIS 34 HE1 0.09 0.15 -0.02 -0.04 7.75 7.93 1c8pA5 THR 35 H -0.52 0.35 0.39 -0.55 8.28 7.95 1c8pA5 THR 35 HA -0.27 0.10 1.06 -0.75 4.39 4.52 1c8pA5 THR 35 HB -0.37 -0.10 0.12 -0.04 4.32 3.93 1c8pA5 THR 35 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.14 1c8pA5 PHE 36 H 0.04 0.60 0.26 -0.55 8.34 8.68 1c8pA5 PHE 36 HA -0.10 0.41 1.11 -0.75 4.62 5.29 1c8pA5 PHE 36 HB2 -0.03 0.02 0.17 -0.04 3.15 3.26 1c8pA5 PHE 36 HB3 -0.71 -0.06 -0.09 -0.04 3.06 2.16 1c8pA5 PHE 36 HD2 0.11 -0.05 -0.05 -0.04 7.28 7.25 1c8pA5 PHE 36 HE2 0.17 -0.07 -0.08 -0.04 7.38 7.36 1c8pA5 PHE 36 HZ 0.17 -0.10 -0.11 -0.04 7.32 7.24 1c8pA5 GLU 37 H 0.12 0.49 0.27 -0.55 8.60 8.92 1c8pA5 GLU 37 HA 0.12 0.20 0.95 -0.75 4.29 4.81 1c8pA5 GLU 37 HB2 0.04 -0.07 0.20 -0.04 2.09 2.22 1c8pA5 GLU 37 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1c8pA5 GLU 37 HG2 0.14 -0.00 -0.04 -0.04 2.34 2.40 1c8pA5 GLU 37 HG3 0.15 -0.03 -0.05 -0.04 2.34 2.37 1c8pA5 ILE 38 H 0.12 0.69 0.37 -0.55 8.25 8.88 1c8pA5 ILE 38 HA 0.10 0.18 0.73 -0.75 4.18 4.43 1c8pA5 ILE 38 HB 0.29 -0.10 0.07 -0.04 1.89 2.10 1c8pA5 ILE 38 HG12 0.14 0.10 -0.04 -0.04 1.49 1.65 1c8pA5 ILE 38 HG13 0.30 -0.07 -0.10 -0.04 1.21 1.30 1c8pA5 ILE 38 HG23 0.27 0.00 -0.05 -0.04 0.93 1.11 1c8pA5 ILE 38 HD13 -0.75 -0.03 -0.31 -0.04 0.88 -0.25 1c8pA5 GLN 39 H 0.39 0.47 0.30 -0.55 8.47 9.08 1c8pA5 GLN 39 HA 0.29 0.46 0.83 -0.75 4.36 5.19 1c8pA5 GLN 39 HB2 0.52 0.03 -0.30 -0.04 2.15 2.36 1c8pA5 GLN 39 HB3 0.30 -0.09 0.00 -0.04 2.02 2.19 1c8pA5 GLN 39 HG2 0.46 -0.09 -0.27 -0.04 2.40 2.46 1c8pA5 GLN 39 HG3 0.20 0.12 -0.22 -0.04 2.39 2.45 1c8pA5 GLN 39 HE21 0.33 0.02 -0.16 -0.04 6.97 7.12 1c8pA5 GLN 39 HE22 0.32 -0.01 -0.11 -0.04 7.69 7.85 1c8pA5 TYR 40 H -0.07 0.38 0.11 -0.55 8.29 8.16 1c8pA5 TYR 40 HA 0.19 0.13 0.99 -0.75 4.56 5.11 1c8pA5 TYR 40 HB2 0.24 0.06 -0.10 -0.04 3.06 3.21 1c8pA5 TYR 40 HB3 0.51 -0.02 -0.07 -0.04 2.98 3.35 1c8pA5 TYR 40 HD2 0.32 -0.05 -0.12 -0.04 7.15 7.26 1c8pA5 TYR 40 HE2 0.20 0.20 -0.05 -0.04 6.85 7.16 1c8pA5 ARG 41 H -0.32 0.61 -0.09 -0.55 8.46 8.11 1c8pA5 ARG 41 HA -0.54 0.05 0.82 -0.75 4.34 3.91 1c8pA5 ARG 41 HB2 -1.44 -0.03 0.02 -0.04 1.90 0.41 1c8pA5 ARG 41 HB3 -2.15 0.42 0.14 -0.04 1.80 0.16 1c8pA5 ARG 41 HG2 -0.78 -0.30 0.04 -0.04 1.67 0.59 1c8pA5 ARG 41 HG3 -1.98 0.01 -0.05 -0.04 1.67 -0.39 1c8pA5 ARG 41 HD2 -1.18 0.06 -0.19 -0.04 3.22 1.87 1c8pA5 ARG 41 HD3 -0.54 -0.19 -0.71 -0.04 3.22 1.74 1c8pA5 LYS 42 H -0.52 0.06 0.16 -0.55 8.42 7.56 1c8pA5 LYS 42 HA -0.43 0.29 1.10 -0.75 4.32 4.53 1c8pA5 LYS 42 HB2 -0.27 -0.22 0.08 -0.04 1.87 1.42 1c8pA5 LYS 42 HB3 -0.34 0.30 0.16 -0.04 1.79 1.87 1c8pA5 LYS 42 HG2 -1.52 0.12 -0.33 -0.04 1.46 -0.31 1c8pA5 LYS 42 HG3 -0.53 -0.16 -0.10 -0.04 1.46 0.63 1c8pA5 LYS 42 HD2 -0.08 0.05 -0.08 -0.04 1.69 1.55 1c8pA5 LYS 42 HD3 -0.15 0.07 -0.12 -0.04 1.68 1.44 1c8pA5 LYS 42 HE2 -0.19 -0.07 -0.06 -0.04 2.99 2.63 1c8pA5 LYS 42 HE3 -0.14 -0.09 -0.04 -0.04 2.99 2.68 1c8pA5 ASP 43 H 0.03 0.32 0.05 -0.55 8.40 8.25 1c8pA5 ASP 43 HA -0.08 0.12 0.31 -0.75 4.63 4.22 1c8pA5 ASP 43 HB2 0.41 -0.01 0.10 -0.04 2.71 3.17 1c8pA5 ASP 43 HB3 0.06 -0.17 0.17 -0.04 2.70 2.71 1c8pA5 THR 44 H -0.11 -0.09 -0.59 -0.55 8.28 6.94 1c8pA5 THR 44 HA -0.08 0.16 0.64 -0.75 4.39 4.36 1c8pA5 THR 44 HB -0.05 -0.03 0.06 -0.04 4.32 4.26 1c8pA5 THR 44 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.98 1c8pA5 ALA 45 H -0.21 0.10 -0.03 -0.55 8.40 7.71 1c8pA5 ALA 45 HA -0.13 0.22 0.74 -0.75 4.34 4.41 1c8pA5 ALA 45 HB3 -0.22 -0.08 0.17 -0.04 1.41 1.25 1c8pA5 THR 46 H -0.14 -0.01 0.12 -0.55 8.28 7.70 1c8pA5 THR 46 HA -0.24 0.29 0.80 -0.75 4.39 4.49 1c8pA5 THR 46 HB -0.01 0.02 0.22 -0.04 4.32 4.52 1c8pA5 THR 46 HG23 -0.07 0.06 -0.00 -0.04 1.22 1.17 1c8pA5 TRP 47 H -0.47 0.10 -0.04 -0.55 7.97 7.01 1c8pA5 TRP 47 HA -0.15 -0.02 0.28 -0.75 4.62 3.99 1c8pA5 TRP 47 HB2 -0.14 0.29 -0.03 -0.04 3.23 3.32 1c8pA5 TRP 47 HB3 -0.16 0.03 0.13 -0.04 3.23 3.19 1c8pA5 TRP 47 HD1 -0.19 0.06 -0.27 -0.04 7.22 6.78 1c8pA5 TRP 47 HE1 -0.26 0.03 -0.10 -0.04 10.20 9.83 1c8pA5 TRP 47 HE3 -0.19 -0.03 -0.11 -0.04 7.59 7.21 1c8pA5 TRP 47 HZ2 -0.07 -0.02 -0.13 -0.04 7.44 7.18 1c8pA5 TRP 47 HZ3 -0.14 -0.04 -0.18 -0.04 7.13 6.73 1c8pA5 TRP 47 HH2 -0.02 -0.00 -0.40 -0.04 7.19 6.72 1c8pA5 LYS 48 H -0.04 -0.22 -0.47 -0.55 8.42 7.13 1c8pA5 LYS 48 HA 0.02 0.29 0.74 -0.75 4.32 4.62 1c8pA5 LYS 48 HB2 -0.04 -0.16 0.03 -0.04 1.87 1.67 1c8pA5 LYS 48 HB3 -0.02 0.06 0.01 -0.04 1.79 1.80 1c8pA5 LYS 48 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1c8pA5 LYS 48 HG3 0.02 0.12 -0.15 -0.04 1.46 1.41 1c8pA5 LYS 48 HD2 -0.02 -0.13 -0.00 -0.04 1.69 1.51 1c8pA5 LYS 48 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 1c8pA5 LYS 48 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1c8pA5 LYS 48 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1c8pA5 ASP 49 H -0.09 -0.22 0.05 -0.55 8.40 7.59 1c8pA5 ASP 49 HA -0.05 0.27 0.73 -0.75 4.63 4.83 1c8pA5 ASP 49 HB2 -0.13 -0.14 0.06 -0.04 2.71 2.46 1c8pA5 ASP 49 HB3 -0.08 0.08 0.03 -0.04 2.70 2.69 1c8pA5 SER 50 H -0.13 -0.25 -0.21 -0.55 8.46 7.32 1c8pA5 SER 50 HA -0.35 0.23 0.46 -0.75 4.49 4.08 1c8pA5 SER 50 HB2 -0.09 -0.09 -0.39 -0.04 3.95 3.35 1c8pA5 SER 50 HB3 -0.23 -0.21 -0.22 -0.04 3.93 3.22 1c8pA5 LYS 51 H -0.89 0.13 0.26 -0.55 8.42 7.37 1c8pA5 LYS 51 HA -0.11 0.15 0.59 -0.75 4.32 4.20 1c8pA5 LYS 51 HB2 -0.51 0.03 0.20 -0.04 1.87 1.56 1c8pA5 LYS 51 HB3 0.08 -0.06 -0.06 -0.04 1.79 1.70 1c8pA5 LYS 51 HG2 0.01 0.04 0.07 -0.04 1.46 1.54 1c8pA5 LYS 51 HG3 0.05 0.05 0.06 -0.04 1.46 1.58 1c8pA5 LYS 51 HD2 0.19 -0.02 0.03 -0.04 1.69 1.84 1c8pA5 LYS 51 HD3 0.22 -0.05 -0.07 -0.04 1.68 1.73 1c8pA5 LYS 51 HE2 0.08 0.03 0.02 -0.04 2.99 3.07 1c8pA5 LYS 51 HE3 0.11 -0.02 0.00 -0.04 2.99 3.04 1c8pA5 THR 52 H 0.04 0.17 0.12 -0.55 8.28 8.07 1c8pA5 THR 52 HA 0.17 0.45 1.05 -0.75 4.39 5.30 1c8pA5 THR 52 HB 0.07 -0.03 0.18 -0.04 4.32 4.50 1c8pA5 THR 52 HG23 0.09 -0.02 -0.15 -0.04 1.22 1.10 1c8pA5 GLU 53 H 0.27 0.50 0.17 -0.55 8.60 9.00 1c8pA5 GLU 53 HA 0.17 0.15 0.79 -0.75 4.29 4.65 1c8pA5 GLU 53 HB2 0.27 -0.08 0.06 -0.04 2.09 2.30 1c8pA5 GLU 53 HB3 0.21 0.03 -0.01 -0.04 1.99 2.18 1c8pA5 GLU 53 HG2 0.27 0.04 -0.19 -0.04 2.34 2.42 1c8pA5 GLU 53 HG3 0.46 -0.00 -0.11 -0.04 2.34 2.64 1c8pA5 THR 54 H 0.14 0.20 0.16 -0.55 8.28 8.24 1c8pA5 THR 54 HA 0.15 0.14 0.95 -0.75 4.39 4.87 1c8pA5 THR 54 HB 0.12 -0.01 0.03 -0.04 4.32 4.42 1c8pA5 THR 54 HG23 0.11 0.01 -0.08 -0.04 1.22 1.23 1c8pA5 LEU 55 H 0.19 0.76 0.28 -0.55 8.37 9.05 1c8pA5 LEU 55 HA 0.25 0.16 0.81 -0.75 4.35 4.81 1c8pA5 LEU 55 HB2 0.34 0.22 0.20 -0.04 1.64 2.36 1c8pA5 LEU 55 HB3 0.64 -0.05 0.04 -0.04 1.64 2.23 1c8pA5 LEU 55 HG 0.85 -0.09 -0.20 -0.04 1.64 2.15 1c8pA5 LEU 55 HD13 0.40 -0.01 -0.09 -0.04 0.93 1.19 1c8pA5 LEU 55 HD23 0.28 -0.02 -0.26 -0.04 0.89 0.84 1c8pA5 GLN 56 H 0.15 0.29 0.07 -0.55 8.47 8.44 1c8pA5 GLN 56 HA 0.07 -0.00 0.68 -0.75 4.36 4.35 1c8pA5 GLN 56 HB2 0.08 0.01 0.11 -0.04 2.15 2.31 1c8pA5 GLN 56 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 1c8pA5 GLN 56 HG2 0.02 0.04 -0.01 -0.04 2.40 2.40 1c8pA5 GLN 56 HG3 0.02 -0.03 0.05 -0.04 2.39 2.39 1c8pA5 GLN 56 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1c8pA5 GLN 56 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 1c8pA5 ASN 57 H 0.07 0.28 0.29 -0.55 8.53 8.62 1c8pA5 ASN 57 HA 0.16 0.11 0.35 -0.75 4.76 4.62 1c8pA5 ASN 57 HB2 0.06 0.11 -0.21 -0.04 2.88 2.80 1c8pA5 ASN 57 HB3 0.05 -0.03 0.22 -0.04 2.79 3.00 1c8pA5 ASN 57 HD21 0.01 -0.16 -0.15 -0.04 7.03 6.69 1c8pA5 ASN 57 HD22 -0.02 -0.07 -0.03 -0.04 7.74 7.57 1c8pA5 ALA 58 H 0.58 0.22 -0.07 -0.55 8.40 8.58 1c8pA5 ALA 58 HA 0.09 0.19 0.75 -0.75 4.34 4.61 1c8pA5 ALA 58 HB3 0.26 0.02 -0.11 -0.04 1.41 1.54 1c8pA5 HIS 59 H -0.08 0.21 0.11 -0.55 8.41 8.10 1c8pA5 HIS 59 HA -0.81 0.20 0.90 -0.75 4.63 4.18 1c8pA5 HIS 59 HB2 -0.24 -0.04 0.07 -0.04 3.26 3.01 1c8pA5 HIS 59 HB3 -0.44 0.08 0.23 -0.04 3.20 3.03 1c8pA5 HIS 59 HD2 -0.09 0.30 -0.13 -0.04 6.97 6.99 1c8pA5 HIS 59 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 1c8pA5 SER 60 H -0.56 0.14 -0.05 -0.55 8.46 7.45 1c8pA5 SER 60 HA -2.16 -0.09 0.25 -0.75 4.49 1.73 1c8pA5 SER 60 HB2 -0.41 0.16 0.20 -0.04 3.95 3.85 1c8pA5 SER 60 HB3 -0.65 0.13 0.51 -0.04 3.93 3.88 1c8pA5 MET 61 H -0.22 0.16 0.15 -0.55 8.47 8.02 1c8pA5 MET 61 HA 0.07 0.26 0.82 -0.75 4.52 4.92 1c8pA5 MET 61 HB2 0.21 -0.02 0.10 -0.04 2.15 2.40 1c8pA5 MET 61 HB3 0.53 0.03 -0.16 -0.04 2.03 2.39 1c8pA5 MET 61 HG2 0.49 0.01 -0.08 -0.04 2.63 3.01 1c8pA5 MET 61 HG3 0.18 -0.13 -0.12 -0.04 2.56 2.45 1c8pA5 MET 61 HE3 0.09 0.01 -0.10 -0.04 2.10 2.06 1c8pA5 ALA 62 H 0.08 0.15 0.00 -0.55 8.40 8.08 1c8pA5 ALA 62 HA -0.01 0.23 0.87 -0.75 4.34 4.67 1c8pA5 ALA 62 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1c8pA5 LEU 63 H -0.01 0.03 0.02 -0.55 8.37 7.85 1c8pA5 LEU 63 HA -0.14 -0.03 0.29 -0.75 4.35 3.71 1c8pA5 LEU 63 HB2 0.05 0.12 -0.05 -0.04 1.64 1.71 1c8pA5 LEU 63 HB3 -0.00 0.01 -0.13 -0.04 1.64 1.47 1c8pA5 LEU 63 HG -0.06 -0.14 -0.10 -0.04 1.64 1.30 1c8pA5 LEU 63 HD13 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1c8pA5 LEU 63 HD23 -0.49 0.01 -0.10 -0.04 0.89 0.27 1c8pA5 PRO 64 HA 0.06 0.16 0.65 -0.51 4.44 4.80 1c8pA5 PRO 64 HB2 0.09 0.01 0.04 -0.04 2.28 2.38 1c8pA5 PRO 64 HB3 0.07 0.08 0.13 -0.04 2.02 2.26 1c8pA5 PRO 64 HG2 0.15 -0.06 0.16 -0.04 2.03 2.25 1c8pA5 PRO 64 HG3 0.11 0.04 0.12 -0.04 2.03 2.25 1c8pA5 PRO 64 HD2 0.07 0.01 0.17 -0.04 3.68 3.89 1c8pA5 PRO 64 HD3 0.05 0.12 0.10 -0.04 3.65 3.88 1c8pA5 ALA 65 H 0.19 0.11 0.08 -0.55 8.40 8.23 1c8pA5 ALA 65 HA 0.15 0.19 0.73 -0.75 4.34 4.65 1c8pA5 ALA 65 HB3 0.19 -0.00 0.15 -0.04 1.41 1.71 1c8pA5 LEU 66 H 0.15 0.36 0.05 -0.55 8.37 8.38 1c8pA5 LEU 66 HA 0.45 0.17 0.82 -0.75 4.35 5.04 1c8pA5 LEU 66 HB2 0.07 0.08 -0.10 -0.04 1.64 1.64 1c8pA5 LEU 66 HB3 -0.33 -0.08 0.05 -0.04 1.64 1.25 1c8pA5 LEU 66 HG 0.14 0.18 -0.47 -0.04 1.64 1.44 1c8pA5 LEU 66 HD13 0.19 -0.00 -0.12 -0.04 0.93 0.95 1c8pA5 LEU 66 HD23 0.29 -0.02 -0.48 -0.04 0.89 0.63 1c8pA5 GLU 67 H 0.02 0.17 0.09 -0.55 8.60 8.33 1c8pA5 GLU 67 HA 0.09 0.22 0.81 -0.75 4.29 4.66 1c8pA5 GLU 67 HB2 0.25 -0.12 -0.08 -0.04 2.09 2.10 1c8pA5 GLU 67 HB3 0.10 0.11 -0.12 -0.04 1.99 2.05 1c8pA5 GLU 67 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.33 1c8pA5 GLU 67 HG3 0.09 0.16 0.04 -0.04 2.34 2.59 1c8pA5 PRO 68 HA 0.03 0.21 0.52 -0.51 4.44 4.69 1c8pA5 PRO 68 HB2 0.03 -0.05 0.05 -0.04 2.28 2.26 1c8pA5 PRO 68 HB3 0.04 0.07 0.10 -0.04 2.02 2.19 1c8pA5 PRO 68 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1c8pA5 PRO 68 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1c8pA5 PRO 68 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 1c8pA5 PRO 68 HD3 0.05 0.18 0.16 -0.04 3.65 4.00 1c8pA5 SER 69 H 0.02 0.44 -0.08 -0.55 8.46 8.30 1c8pA5 SER 69 HA 0.01 -0.08 0.19 -0.75 4.49 3.85 1c8pA5 SER 69 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 1c8pA5 SER 69 HB3 0.01 -0.05 -0.16 -0.04 3.93 3.69 1c8pA5 THR 70 H -0.02 0.06 -0.09 -0.55 8.28 7.68 1c8pA5 THR 70 HA -0.00 0.06 0.54 -0.75 4.39 4.24 1c8pA5 THR 70 HB 0.11 0.10 -0.26 -0.04 4.32 4.23 1c8pA5 THR 70 HG23 -0.01 0.02 0.00 -0.04 1.22 1.19 1c8pA5 ARG 71 H -0.02 0.10 0.17 -0.55 8.46 8.15 1c8pA5 ARG 71 HA -0.23 0.22 0.64 -0.75 4.34 4.22 1c8pA5 ARG 71 HB2 0.03 0.02 0.15 -0.04 1.90 2.06 1c8pA5 ARG 71 HB3 0.03 -0.07 0.01 -0.04 1.80 1.73 1c8pA5 ARG 71 HG2 -0.44 -0.03 -0.11 -0.04 1.67 1.06 1c8pA5 ARG 71 HG3 -0.14 -0.01 -0.12 -0.04 1.67 1.36 1c8pA5 ARG 71 HD2 0.05 0.02 -0.04 -0.04 3.22 3.20 1c8pA5 ARG 71 HD3 0.31 0.01 -0.03 -0.04 3.22 3.47 1c8pA5 TYR 72 H -0.72 0.42 0.34 -0.55 8.29 7.78 1c8pA5 TYR 72 HA -0.62 0.30 1.20 -0.75 4.56 4.68 1c8pA5 TYR 72 HB2 -2.77 0.09 0.09 -0.04 3.06 0.42 1c8pA5 TYR 72 HB3 -3.40 -0.05 0.04 -0.04 2.98 -0.47 1c8pA5 TYR 72 HD2 -0.30 -0.04 -0.48 -0.04 7.15 6.29 1c8pA5 TYR 72 HE2 0.11 0.05 -0.08 -0.04 6.85 6.89 1c8pA5 TRP 73 H -0.26 0.42 -0.02 -0.55 7.97 7.56 1c8pA5 TRP 73 HA -0.06 0.37 0.66 -0.75 4.62 4.84 1c8pA5 TRP 73 HB2 -0.71 -0.12 -0.05 -0.04 3.23 2.32 1c8pA5 TRP 73 HB3 -0.12 0.07 -0.10 -0.04 3.23 3.04 1c8pA5 TRP 73 HD1 -0.38 -0.14 -0.36 -0.04 7.22 6.30 1c8pA5 TRP 73 HE1 -0.15 -0.04 -0.07 -0.04 10.20 9.90 1c8pA5 TRP 73 HE3 0.08 0.06 -0.26 -0.04 7.59 7.44 1c8pA5 TRP 73 HZ2 -0.04 -0.00 -0.04 -0.04 7.44 7.31 1c8pA5 TRP 73 HZ3 0.05 0.09 -0.03 -0.04 7.13 7.20 1c8pA5 TRP 73 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1c8pA5 ALA 74 H 0.37 0.56 0.27 -0.55 8.40 9.05 1c8pA5 ALA 74 HA 0.41 0.15 1.14 -0.75 4.34 5.30 1c8pA5 ALA 74 HB3 0.65 -0.03 0.08 -0.04 1.41 2.07 1c8pA5 ARG 75 H 0.43 0.70 0.45 -0.55 8.46 9.48 1c8pA5 ARG 75 HA 0.30 0.17 0.46 -0.75 4.34 4.52 1c8pA5 ARG 75 HB2 0.37 -0.15 0.04 -0.04 1.90 2.11 1c8pA5 ARG 75 HB3 0.12 0.17 -0.13 -0.04 1.80 1.92 1c8pA5 ARG 75 HG2 0.25 -0.02 -0.29 -0.04 1.67 1.58 1c8pA5 ARG 75 HG3 -0.37 -0.04 -0.13 -0.04 1.67 1.09 1c8pA5 ARG 75 HD2 -2.39 -0.02 -0.12 -0.04 3.22 0.65 1c8pA5 ARG 75 HD3 -1.19 0.04 -0.15 -0.04 3.22 1.88 1c8pA5 VAL 76 H 0.46 0.17 0.12 -0.55 8.24 8.44 1c8pA5 VAL 76 HA 0.22 0.46 0.75 -0.75 4.13 4.80 1c8pA5 VAL 76 HB -0.18 0.03 -0.31 -0.04 2.12 1.62 1c8pA5 VAL 76 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.76 1c8pA5 VAL 76 HG23 -0.58 -0.00 -0.26 -0.04 0.95 0.06 1c8pA5 ARG 77 H -0.11 0.50 0.25 -0.55 8.46 8.55 1c8pA5 ARG 77 HA -0.17 0.05 0.90 -0.75 4.34 4.37 1c8pA5 ARG 77 HB2 -0.05 -0.02 0.15 -0.04 1.90 1.94 1c8pA5 ARG 77 HB3 -0.15 -0.02 -0.01 -0.04 1.80 1.58 1c8pA5 ARG 77 HG2 -2.79 -0.04 -0.10 -0.04 1.67 -1.30 1c8pA5 ARG 77 HG3 -2.02 0.10 -0.01 -0.04 1.67 -0.31 1c8pA5 ARG 77 HD2 -1.20 0.06 -0.07 -0.04 3.22 1.97 1c8pA5 ARG 77 HD3 -0.96 -0.02 -0.05 -0.04 3.22 2.16 1c8pA5 VAL 78 H 0.02 0.11 0.13 -0.55 8.24 7.96 1c8pA5 VAL 78 HA -0.16 0.45 1.00 -0.75 4.13 4.66 1c8pA5 VAL 78 HB 0.26 0.05 -0.01 -0.04 2.12 2.38 1c8pA5 VAL 78 HG13 0.05 -0.01 0.10 -0.04 0.97 1.07 1c8pA5 VAL 78 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.67 1c8pA5 ARG 79 H -0.65 0.73 0.25 -0.55 8.46 8.24 1c8pA5 ARG 79 HA -1.02 0.04 0.62 -0.75 4.34 3.22 1c8pA5 ARG 79 HB2 -4.47 0.04 0.05 -0.04 1.90 -2.51 1c8pA5 ARG 79 HB3 -1.25 -0.05 0.25 -0.04 1.80 0.71 1c8pA5 ARG 79 HG2 -1.06 -0.27 -0.26 -0.04 1.67 0.04 1c8pA5 ARG 79 HG3 -2.05 0.21 -0.02 -0.04 1.67 -0.22 1c8pA5 ARG 79 HD2 -0.50 0.02 -0.00 -0.04 3.22 2.69 1c8pA5 ARG 79 HD3 -0.52 -0.08 -0.02 -0.04 3.22 2.57 1c8pA5 THR 80 H -0.44 0.27 0.05 -0.55 8.28 7.61 1c8pA5 THR 80 HA -0.68 0.05 0.71 -0.75 4.39 3.72 1c8pA5 THR 80 HB 0.13 -0.02 -0.05 -0.04 4.32 4.34 1c8pA5 THR 80 HG23 -0.06 0.04 -0.02 -0.04 1.22 1.14 1c8pA5 SER 81 H -0.78 0.20 -0.72 -0.55 8.46 6.62 1c8pA5 SER 81 HA -2.38 0.08 0.20 -0.75 4.49 1.64 1c8pA5 SER 81 HB2 -0.77 0.10 -0.08 -0.04 3.95 3.16 1c8pA5 SER 81 HB3 -1.21 0.10 -0.03 -0.04 3.93 2.75 1c8pA5 ARG 82 H -0.45 -0.04 -0.05 -0.55 8.46 7.37 1c8pA5 ARG 82 HA -0.22 -0.09 0.30 -0.75 4.34 3.58 1c8pA5 ARG 82 HB2 -0.31 0.17 -0.25 -0.04 1.90 1.47 1c8pA5 ARG 82 HB3 -0.14 0.04 0.43 -0.04 1.80 2.09 1c8pA5 ARG 82 HG2 -0.17 0.03 -0.03 -0.04 1.67 1.46 1c8pA5 ARG 82 HG3 -0.13 -0.00 -0.13 -0.04 1.67 1.37 1c8pA5 ARG 82 HD2 -0.13 -0.03 -0.30 -0.04 3.22 2.72 1c8pA5 ARG 82 HD3 -0.25 -0.11 -0.16 -0.04 3.22 2.66 1c8pA5 THR 83 H -0.12 -0.01 0.12 -0.55 8.28 7.72 1c8pA5 THR 83 HA -0.02 0.05 0.34 -0.75 4.39 4.00 1c8pA5 THR 83 HB -0.01 0.03 0.15 -0.04 4.32 4.45 1c8pA5 THR 83 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.10 1c8pA5 GLY 84 H 0.01 0.12 0.16 -0.55 8.43 8.17 1c8pA5 GLY 84 HA2 0.05 0.13 0.59 -0.51 4.01 4.26 1c8pA5 GLY 84 HA3 0.01 -0.03 0.42 -0.51 4.01 3.90 1c8pA5 TYR 85 H 0.26 0.18 -1.01 -0.55 8.29 7.16 1c8pA5 TYR 85 HA -0.07 0.04 0.30 -0.75 4.56 4.08 1c8pA5 TYR 85 HB2 -0.12 -0.05 0.14 -0.04 3.06 3.00 1c8pA5 TYR 85 HB3 -0.12 0.10 -0.39 -0.04 2.98 2.52 1c8pA5 TYR 85 HD2 -0.10 0.07 -0.14 -0.04 7.15 6.95 1c8pA5 TYR 85 HE2 -0.06 0.03 -0.11 -0.04 6.85 6.66 1c8pA5 ASN 86 H -0.31 0.06 0.05 -0.55 8.53 7.78 1c8pA5 ASN 86 HA -0.34 0.28 0.81 -0.75 4.76 4.76 1c8pA5 ASN 86 HB2 -0.17 -0.05 0.17 -0.04 2.88 2.78 1c8pA5 ASN 86 HB3 -0.14 0.08 0.07 -0.04 2.79 2.76 1c8pA5 ASN 86 HD21 -0.00 0.04 0.05 -0.04 7.03 7.08 1c8pA5 ASN 86 HD22 -0.05 0.05 0.04 -0.04 7.74 7.74 1c8pA5 GLY 87 H -0.23 0.06 0.12 -0.55 8.43 7.83 1c8pA5 GLY 87 HA2 -0.16 0.18 0.56 -0.51 4.01 4.08 1c8pA5 GLY 87 HA3 -0.07 0.04 0.31 -0.51 4.01 3.77 1c8pA5 ILE 88 H 0.19 -0.01 0.10 -0.55 8.25 7.98 1c8pA5 ILE 88 HA 0.21 0.17 0.65 -0.75 4.18 4.45 1c8pA5 ILE 88 HB 0.09 -0.06 0.11 -0.04 1.89 1.99 1c8pA5 ILE 88 HG12 0.12 -0.04 0.20 -0.04 1.49 1.72 1c8pA5 ILE 88 HG13 0.07 0.00 0.07 -0.04 1.21 1.30 1c8pA5 ILE 88 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 1c8pA5 ILE 88 HD13 0.07 0.03 0.02 -0.04 0.88 0.97 1c8pA5 TRP 89 H 0.24 0.24 0.19 -0.55 7.97 8.09 1c8pA5 TRP 89 HA -0.05 0.03 0.66 -0.75 4.62 4.50 1c8pA5 TRP 89 HB2 -0.09 0.06 -0.06 -0.04 3.23 3.11 1c8pA5 TRP 89 HB3 -0.17 -0.13 0.03 -0.04 3.23 2.92 1c8pA5 TRP 89 HD1 0.03 0.05 -0.80 -0.04 7.22 6.46 1c8pA5 TRP 89 HE1 0.04 0.02 -0.12 -0.04 10.20 10.10 1c8pA5 TRP 89 HE3 -0.29 -0.12 -0.19 -0.04 7.59 6.95 1c8pA5 TRP 89 HZ2 -0.05 0.03 -0.05 -0.04 7.44 7.33 1c8pA5 TRP 89 HZ3 -0.24 0.01 -0.07 -0.04 7.13 6.80 1c8pA5 TRP 89 HH2 -0.11 -0.01 -0.09 -0.04 7.19 6.93 1c8pA5 SER 90 H 0.17 0.01 -0.03 -0.55 8.46 8.07 1c8pA5 SER 90 HA 0.05 0.18 0.44 -0.75 4.49 4.40 1c8pA5 SER 90 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 1c8pA5 SER 90 HB3 0.01 0.38 0.18 -0.04 3.93 4.45 1c8pA5 GLU 91 H 0.06 0.18 0.07 -0.55 8.60 8.36 1c8pA5 GLU 91 HA 0.08 0.21 0.88 -0.75 4.29 4.70 1c8pA5 GLU 91 HB2 0.08 0.08 0.17 -0.04 2.09 2.38 1c8pA5 GLU 91 HB3 0.10 0.04 0.26 -0.04 1.99 2.34 1c8pA5 GLU 91 HG2 0.06 -0.01 -0.28 -0.04 2.34 2.08 1c8pA5 GLU 91 HG3 0.06 -0.03 0.04 -0.04 2.34 2.36 1c8pA5 TRP 92 H -0.04 -0.09 -0.24 -0.55 7.97 7.05 1c8pA5 TRP 92 HA 0.04 -0.10 0.29 -0.75 4.62 4.09 1c8pA5 TRP 92 HB2 -0.04 0.17 -0.40 -0.04 3.23 2.92 1c8pA5 TRP 92 HB3 -0.05 0.12 -0.02 -0.04 3.23 3.24 1c8pA5 TRP 92 HD1 -0.11 0.03 -0.15 -0.04 7.22 6.95 1c8pA5 TRP 92 HE1 -0.17 0.02 -0.09 -0.04 10.20 9.92 1c8pA5 TRP 92 HE3 0.00 -0.11 -0.11 -0.04 7.59 7.33 1c8pA5 TRP 92 HZ2 -0.13 0.03 -0.11 -0.04 7.44 7.20 1c8pA5 TRP 92 HZ3 0.04 0.01 -0.49 -0.04 7.13 6.65 1c8pA5 TRP 92 HH2 0.01 0.05 -0.22 -0.04 7.19 6.99 1c8pA5 SER 93 H 0.50 0.09 0.13 -0.55 8.46 8.63 1c8pA5 SER 93 HA 0.17 0.13 0.54 -0.75 4.49 4.58 1c8pA5 SER 93 HB2 0.15 0.20 0.07 -0.04 3.95 4.32 1c8pA5 SER 93 HB3 0.17 0.19 0.20 -0.04 3.93 4.44 1c8pA5 GLU 94 H 0.14 0.18 0.14 -0.55 8.60 8.51 1c8pA5 GLU 94 HA 0.14 0.04 0.42 -0.75 4.29 4.13 1c8pA5 GLU 94 HB2 0.11 0.03 0.17 -0.04 2.09 2.36 1c8pA5 GLU 94 HB3 0.13 -0.02 0.01 -0.04 1.99 2.06 1c8pA5 GLU 94 HG2 0.12 0.03 -0.04 -0.04 2.34 2.41 1c8pA5 GLU 94 HG3 0.11 0.01 0.07 -0.04 2.34 2.49 1c8pA5 ALA 95 H 0.18 0.10 0.18 -0.55 8.40 8.31 1c8pA5 ALA 95 HA 0.33 0.30 0.52 -0.75 4.34 4.74 1c8pA5 ALA 95 HB3 0.44 -0.01 0.04 -0.04 1.41 1.84 1c8pA5 ARG 96 H 0.29 0.46 0.34 -0.55 8.46 8.99 1c8pA5 ARG 96 HA 0.08 0.11 0.83 -0.75 4.34 4.61 1c8pA5 ARG 96 HB2 0.22 -0.10 0.08 -0.04 1.90 2.07 1c8pA5 ARG 96 HB3 0.11 -0.01 0.02 -0.04 1.80 1.87 1c8pA5 ARG 96 HG2 0.17 0.27 -0.07 -0.04 1.67 1.99 1c8pA5 ARG 96 HG3 0.13 -0.00 -0.02 -0.04 1.67 1.73 1c8pA5 ARG 96 HD2 0.07 -0.04 0.04 -0.04 3.22 3.25 1c8pA5 ARG 96 HD3 0.10 0.00 -0.13 -0.04 3.22 3.15 1c8pA5 SER 97 H -0.32 0.19 0.19 -0.55 8.46 7.98 1c8pA5 SER 97 HA -0.82 0.36 0.82 -0.75 4.49 4.10 1c8pA5 SER 97 HB2 -2.34 -0.10 -0.08 -0.04 3.95 1.39 1c8pA5 SER 97 HB3 -3.47 0.05 -0.05 -0.04 3.93 0.43 1c8pA5 TRP 98 H -0.55 0.38 0.33 -0.55 7.97 7.58 1c8pA5 TRP 98 HA -0.20 0.18 0.89 -0.75 4.62 4.74 1c8pA5 TRP 98 HB2 -0.15 0.02 0.10 -0.04 3.23 3.16 1c8pA5 TRP 98 HB3 -0.15 0.02 -0.17 -0.04 3.23 2.88 1c8pA5 TRP 98 HD1 -0.57 0.34 -0.37 -0.04 7.22 6.57 1c8pA5 TRP 98 HE1 -1.45 0.01 -0.18 -0.04 10.20 8.54 1c8pA5 TRP 98 HE3 -0.08 0.05 -0.03 -0.04 7.59 7.48 1c8pA5 TRP 98 HZ2 -0.18 0.01 -0.12 -0.04 7.44 7.11 1c8pA5 TRP 98 HZ3 0.11 -0.07 -0.01 -0.04 7.13 7.12 1c8pA5 TRP 98 HH2 0.22 -0.04 -0.11 -0.04 7.19 7.22 1c8pA5 ASP 99 H 0.09 0.18 0.18 -0.55 8.40 8.30 1c8pA5 ASP 99 HA -0.16 0.15 0.73 -0.75 4.63 4.59 1c8pA5 ASP 99 HB2 0.05 0.04 0.11 -0.04 2.71 2.87 1c8pA5 ASP 99 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 1c8pA5 THR 100 H -0.14 0.38 0.26 -0.55 8.28 8.24 1c8pA5 THR 100 HA -0.13 0.10 0.56 -0.75 4.39 4.17 1c8pA5 THR 100 HB -0.03 -0.03 0.15 -0.04 4.32 4.36 1c8pA5 THR 100 HG23 -0.77 -0.04 0.00 -0.04 1.22 0.37 1c8pA5 GLU 101 H 0.06 -0.08 -0.44 -0.55 8.60 7.59 1c8pA5 GLU 101 HA 0.06 -0.01 0.31 -0.75 4.29 3.90 1c8pA5 GLU 101 HB2 0.16 0.25 -0.25 -0.04 2.09 2.21 1c8pA5 GLU 101 HB3 0.06 0.02 0.03 -0.04 1.99 2.07 1c8pA5 GLU 101 HG2 0.17 0.02 -0.16 -0.04 2.34 2.34 1c8pA5 GLU 101 HG3 0.10 0.01 -0.08 -0.04 2.34 2.32 1c8pA5 SER 102 H 0.03 0.16 0.05 -0.55 8.46 8.16 1c8pA5 SER 102 HA 0.02 0.13 0.51 -0.75 4.49 4.40 1c8pA5 SER 102 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 1c8pA5 SER 102 HB3 0.02 0.04 0.09 -0.04 3.93 4.03