============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 8 0.840 6.733 11.591 -7.276 -99.200 -91.000 PHE 10 1.000 8.228 10.414 -0.042 -99.200 -91.000 TYR 19 0.840 -6.817 -0.168 -1.558 -99.200 -91.000 HIS 24 0.900 -6.393 -6.367 7.647 -99.200 -91.000 HIS 30 0.900 -8.474 -10.372 -0.898 -99.200 -91.000 HIS 43 0.900 -3.052 6.308 -6.666 -99.200 -91.000 TRP 53 1.040 9.289 4.201 -2.460 -99.200 -91.000 TRP6 53 1.020 7.185 5.311 -2.214 -99.200 -91.000 TYR 72 0.840 3.867 -6.160 -2.021 -99.200 -91.000 PHE 74 1.000 -3.851 -2.312 8.111 -99.200 -91.000 TYR 78 0.840 -7.796 -3.348 15.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d8jA4 ALA 1 HA -0.01 -0.00 0.15 -0.75 4.34 3.73 1d8jA4 ALA 1 HB3 0.12 -0.03 -0.00 -0.04 1.41 1.46 1d8jA4 LEU 2 H -0.26 0.23 0.07 -0.55 8.37 7.86 1d8jA4 LEU 2 HA -1.89 -0.03 0.54 -0.75 4.35 2.21 1d8jA4 LEU 2 HB2 -0.22 0.05 -0.33 -0.04 1.64 1.09 1d8jA4 LEU 2 HB3 -0.27 0.00 -0.09 -0.04 1.64 1.24 1d8jA4 LEU 2 HG -0.31 0.13 0.17 -0.04 1.64 1.59 1d8jA4 LEU 2 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 1d8jA4 LEU 2 HD23 -0.31 -0.08 -0.05 -0.04 0.89 0.40 1d8jA4 SER 3 H -1.13 -0.07 0.13 -0.55 8.46 6.85 1d8jA4 SER 3 HA -0.15 0.20 0.61 -0.75 4.49 4.40 1d8jA4 SER 3 HB2 0.08 -0.07 -0.02 -0.04 3.95 3.90 1d8jA4 SER 3 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 1d8jA4 GLY 4 H 0.17 -0.03 0.14 -0.55 8.43 8.16 1d8jA4 GLY 4 HA2 0.11 0.08 0.44 -0.51 4.01 4.13 1d8jA4 GLY 4 HA3 0.34 0.03 0.26 -0.51 4.01 4.12 1d8jA4 SER 5 H 0.02 0.31 0.29 -0.55 8.46 8.53 1d8jA4 SER 5 HA 0.01 0.11 0.35 -0.75 4.49 4.20 1d8jA4 SER 5 HB2 -0.01 0.09 0.14 -0.04 3.95 4.14 1d8jA4 SER 5 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 1d8jA4 SER 6 H 0.03 0.05 -0.23 -0.55 8.46 7.76 1d8jA4 SER 6 HA 0.04 0.20 0.50 -0.75 4.49 4.48 1d8jA4 SER 6 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1d8jA4 SER 6 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1d8jA4 GLY 7 H 0.09 0.46 -0.98 -0.55 8.43 7.45 1d8jA4 GLY 7 HA2 0.14 0.07 0.32 -0.51 4.01 4.02 1d8jA4 GLY 7 HA3 0.10 0.12 0.45 -0.51 4.01 4.17 1d8jA4 TYR 8 H 0.14 0.55 0.22 -0.55 8.29 8.65 1d8jA4 TYR 8 HA -0.05 0.13 0.32 -0.75 4.56 4.22 1d8jA4 TYR 8 HB2 -0.02 0.07 -0.14 -0.04 3.06 2.94 1d8jA4 TYR 8 HB3 -0.01 0.03 -0.05 -0.04 2.98 2.92 1d8jA4 TYR 8 HD2 -0.10 0.03 0.06 -0.04 7.15 7.09 1d8jA4 TYR 8 HE2 -0.13 0.06 0.01 -0.04 6.85 6.75 1d8jA4 LYS 9 H -0.82 0.12 0.22 -0.55 8.42 7.38 1d8jA4 LYS 9 HA -0.49 0.07 0.40 -0.75 4.32 3.55 1d8jA4 LYS 9 HB2 -1.36 -0.06 0.23 -0.04 1.87 0.64 1d8jA4 LYS 9 HB3 -2.37 0.11 0.00 -0.04 1.79 -0.51 1d8jA4 LYS 9 HG2 -0.93 0.03 0.03 -0.04 1.46 0.54 1d8jA4 LYS 9 HG3 -1.54 -0.04 0.07 -0.04 1.46 -0.09 1d8jA4 LYS 9 HD2 -0.57 -0.02 -0.05 -0.04 1.69 1.01 1d8jA4 LYS 9 HD3 -0.78 -0.02 0.02 -0.04 1.68 0.87 1d8jA4 LYS 9 HE2 -2.94 0.03 -0.04 -0.04 2.99 0.01 1d8jA4 LYS 9 HE3 -1.45 0.01 -0.05 -0.04 2.99 1.46 1d8jA4 PHE 10 H -0.64 0.11 0.08 -0.55 8.34 7.34 1d8jA4 PHE 10 HA 0.30 0.10 0.35 -0.75 4.62 4.62 1d8jA4 PHE 10 HB2 0.04 0.09 0.13 -0.04 3.15 3.36 1d8jA4 PHE 10 HB3 0.09 0.13 0.13 -0.04 3.06 3.37 1d8jA4 PHE 10 HD2 0.07 0.20 0.13 -0.04 7.28 7.64 1d8jA4 PHE 10 HE2 -0.06 0.05 -0.07 -0.04 7.38 7.27 1d8jA4 PHE 10 HZ -0.19 0.07 -0.10 -0.04 7.32 7.06 1d8jA4 GLY 11 H 0.16 0.41 -0.64 -0.55 8.43 7.81 1d8jA4 GLY 11 HA2 0.12 0.09 0.41 -0.51 4.01 4.11 1d8jA4 GLY 11 HA3 0.09 -0.04 0.18 -0.51 4.01 3.73 1d8jA4 VAL 12 H -0.01 0.63 -0.17 -0.55 8.24 8.14 1d8jA4 VAL 12 HA -0.05 0.05 0.39 -0.75 4.13 3.76 1d8jA4 VAL 12 HB -0.11 0.12 0.18 -0.04 2.12 2.27 1d8jA4 VAL 12 HG13 -0.16 -0.02 -0.11 -0.04 0.97 0.64 1d8jA4 VAL 12 HG23 -0.45 -0.01 0.03 -0.04 0.95 0.48 1d8jA4 LEU 13 H 0.13 0.56 -0.18 -0.55 8.37 8.33 1d8jA4 LEU 13 HA -0.01 0.00 0.38 -0.75 4.35 3.98 1d8jA4 LEU 13 HB2 0.06 -0.05 0.07 -0.04 1.64 1.68 1d8jA4 LEU 13 HB3 0.25 0.11 0.16 -0.04 1.64 2.12 1d8jA4 LEU 13 HG 0.04 0.01 -0.23 -0.04 1.64 1.41 1d8jA4 LEU 13 HD13 -0.24 0.01 0.03 -0.04 0.93 0.69 1d8jA4 LEU 13 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1d8jA4 ALA 14 H 0.13 0.53 -0.18 -0.55 8.40 8.34 1d8jA4 ALA 14 HA 0.09 0.03 0.41 -0.75 4.34 4.11 1d8jA4 ALA 14 HB3 0.10 0.04 0.14 -0.04 1.41 1.65 1d8jA4 LYS 15 H 0.10 0.50 -0.09 -0.55 8.42 8.38 1d8jA4 LYS 15 HA 0.09 0.03 0.49 -0.75 4.32 4.18 1d8jA4 LYS 15 HB2 0.11 -0.01 0.08 -0.04 1.87 2.00 1d8jA4 LYS 15 HB3 0.10 -0.01 0.10 -0.04 1.79 1.94 1d8jA4 LYS 15 HG2 0.14 0.13 0.22 -0.04 1.46 1.91 1d8jA4 LYS 15 HG3 0.27 0.03 -0.01 -0.04 1.46 1.72 1d8jA4 LYS 15 HD2 0.13 -0.04 -0.02 -0.04 1.69 1.71 1d8jA4 LYS 15 HD3 0.26 -0.05 0.00 -0.04 1.68 1.84 1d8jA4 LYS 15 HE2 0.23 0.08 0.02 -0.04 2.99 3.28 1d8jA4 LYS 15 HE3 0.12 -0.00 0.00 -0.04 2.99 3.07 1d8jA4 ILE 16 H 0.13 0.48 -0.26 -0.55 8.25 8.05 1d8jA4 ILE 16 HA 0.30 0.01 0.49 -0.75 4.18 4.23 1d8jA4 ILE 16 HB 0.07 0.12 0.20 -0.04 1.89 2.24 1d8jA4 ILE 16 HG12 0.15 -0.03 -0.04 -0.04 1.49 1.52 1d8jA4 ILE 16 HG13 0.22 0.09 0.03 -0.04 1.21 1.50 1d8jA4 ILE 16 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.82 1d8jA4 ILE 16 HD13 0.07 -0.05 -0.17 -0.04 0.88 0.70 1d8jA4 VAL 17 H 0.08 0.69 -0.07 -0.55 8.24 8.40 1d8jA4 VAL 17 HA 0.07 0.03 0.38 -0.75 4.13 3.86 1d8jA4 VAL 17 HB 0.07 0.15 0.23 -0.04 2.12 2.53 1d8jA4 VAL 17 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.92 1d8jA4 VAL 17 HG23 0.03 -0.01 0.01 -0.04 0.95 0.95 1d8jA4 ASN 18 H 0.08 0.47 -0.25 -0.55 8.53 8.29 1d8jA4 ASN 18 HA 0.01 0.02 0.43 -0.75 4.76 4.46 1d8jA4 ASN 18 HB2 0.06 0.04 0.12 -0.04 2.88 3.06 1d8jA4 ASN 18 HB3 0.08 0.11 0.20 -0.04 2.79 3.14 1d8jA4 ASN 18 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1d8jA4 ASN 18 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1d8jA4 TYR 19 H 0.18 0.68 -0.06 -0.55 8.29 8.54 1d8jA4 TYR 19 HA -0.02 -0.02 0.44 -0.75 4.56 4.20 1d8jA4 TYR 19 HB2 -0.02 -0.04 0.08 -0.04 3.06 3.05 1d8jA4 TYR 19 HB3 -0.00 0.22 0.23 -0.04 2.98 3.39 1d8jA4 TYR 19 HD2 -0.01 0.01 0.06 -0.04 7.15 7.17 1d8jA4 TYR 19 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 1d8jA4 MET 20 H -0.20 0.71 -0.11 -0.55 8.47 8.32 1d8jA4 MET 20 HA -0.72 0.01 0.41 -0.75 4.52 3.47 1d8jA4 MET 20 HB2 -0.07 0.12 0.13 -0.04 2.15 2.29 1d8jA4 MET 20 HB3 -0.07 -0.06 0.01 -0.04 2.03 1.87 1d8jA4 MET 20 HG2 -0.27 0.07 0.05 -0.04 2.63 2.44 1d8jA4 MET 20 HG3 -0.04 -0.04 -0.08 -0.04 2.56 2.35 1d8jA4 MET 20 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1d8jA4 LYS 21 H -0.26 0.47 -0.31 -0.55 8.42 7.77 1d8jA4 LYS 21 HA -1.67 0.05 0.46 -0.75 4.32 2.40 1d8jA4 LYS 21 HB2 -0.41 0.12 0.14 -0.04 1.87 1.68 1d8jA4 LYS 21 HB3 -0.26 0.05 0.19 -0.04 1.79 1.73 1d8jA4 LYS 21 HG2 -1.25 -0.01 0.00 -0.04 1.46 0.16 1d8jA4 LYS 21 HG3 -0.18 -0.03 -0.01 -0.04 1.46 1.20 1d8jA4 LYS 21 HD2 -0.21 0.04 -0.57 -0.04 1.69 0.90 1d8jA4 LYS 21 HD3 -0.10 -0.04 -0.12 -0.04 1.68 1.38 1d8jA4 LYS 21 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1d8jA4 LYS 21 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.93 1d8jA4 THR 22 H -0.18 0.74 0.05 -0.55 8.28 8.34 1d8jA4 THR 22 HA -0.09 -0.00 0.35 -0.75 4.39 3.90 1d8jA4 THR 22 HB -0.02 0.06 0.18 -0.04 4.32 4.51 1d8jA4 THR 22 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1d8jA4 ARG 23 H -0.14 0.66 -0.12 -0.55 8.46 8.30 1d8jA4 ARG 23 HA -0.02 -0.02 0.46 -0.75 4.34 4.01 1d8jA4 ARG 23 HB2 0.01 -0.07 0.09 -0.04 1.90 1.89 1d8jA4 ARG 23 HB3 -0.04 0.03 0.13 -0.04 1.80 1.88 1d8jA4 ARG 23 HG2 -0.27 0.13 0.17 -0.04 1.67 1.65 1d8jA4 ARG 23 HG3 -0.06 0.20 -0.12 -0.04 1.67 1.65 1d8jA4 ARG 23 HD2 -0.39 -0.06 -0.04 -0.04 3.22 2.69 1d8jA4 ARG 23 HD3 -0.24 0.01 0.03 -0.04 3.22 2.98 1d8jA4 HIS 24 H -0.11 0.45 -0.31 -0.55 8.41 7.89 1d8jA4 HIS 24 HA -0.05 -0.12 0.07 -0.75 4.63 3.78 1d8jA4 HIS 24 HB2 -0.12 0.10 0.19 -0.04 3.26 3.39 1d8jA4 HIS 24 HB3 -0.48 0.12 0.18 -0.04 3.20 2.97 1d8jA4 HIS 24 HD2 0.01 -0.02 -0.16 -0.04 6.97 6.75 1d8jA4 HIS 24 HE1 0.06 -0.01 0.07 -0.04 7.75 7.83 1d8jA4 GLN 25 H -0.07 0.29 -0.65 -0.55 8.47 7.49 1d8jA4 GLN 25 HA 0.03 0.06 0.61 -0.75 4.36 4.30 1d8jA4 GLN 25 HB2 -0.07 0.14 0.05 -0.04 2.15 2.23 1d8jA4 GLN 25 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 1d8jA4 GLN 25 HG2 0.07 -0.04 0.00 -0.04 2.40 2.40 1d8jA4 GLN 25 HG3 0.14 -0.01 0.02 -0.04 2.39 2.50 1d8jA4 GLN 25 HE21 0.29 -0.01 -0.02 -0.04 6.97 7.19 1d8jA4 GLN 25 HE22 0.12 -0.04 -0.03 -0.04 7.69 7.70 1d8jA4 ARG 26 H -0.03 0.50 0.10 -0.55 8.46 8.48 1d8jA4 ARG 26 HA -0.01 0.03 0.47 -0.75 4.34 4.07 1d8jA4 ARG 26 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.87 1d8jA4 ARG 26 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 1d8jA4 ARG 26 HG2 -0.01 0.14 0.10 -0.04 1.67 1.86 1d8jA4 ARG 26 HG3 -0.01 -0.00 -0.36 -0.04 1.67 1.26 1d8jA4 ARG 26 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.10 1d8jA4 ARG 26 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1d8jA4 GLY 27 H -0.04 0.34 -0.13 -0.55 8.43 8.05 1d8jA4 GLY 27 HA2 -0.06 0.02 0.19 -0.51 4.01 3.65 1d8jA4 GLY 27 HA3 -0.03 0.13 0.77 -0.51 4.01 4.36 1d8jA4 ASP 28 H -0.06 0.34 0.10 -0.55 8.40 8.23 1d8jA4 ASP 28 HA 0.03 0.09 0.72 -0.75 4.63 4.72 1d8jA4 ASP 28 HB2 0.02 -0.01 -0.16 -0.04 2.71 2.51 1d8jA4 ASP 28 HB3 0.03 -0.07 -0.02 -0.04 2.70 2.60 1d8jA4 THR 29 H -0.06 0.14 -0.05 -0.55 8.28 7.76 1d8jA4 THR 29 HA 0.02 0.14 0.50 -0.75 4.39 4.29 1d8jA4 THR 29 HB -0.25 0.05 0.12 -0.04 4.32 4.19 1d8jA4 THR 29 HG23 -0.63 0.01 0.09 -0.04 1.22 0.65 1d8jA4 HIS 30 H 0.22 -0.07 -0.35 -0.55 8.41 7.66 1d8jA4 HIS 30 HA 0.01 0.04 0.34 -0.75 4.63 4.26 1d8jA4 HIS 30 HB2 0.00 -0.01 0.07 -0.04 3.26 3.28 1d8jA4 HIS 30 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.12 1d8jA4 HIS 30 HD2 0.01 -0.06 -0.04 -0.04 6.97 6.84 1d8jA4 HIS 30 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.63 1d8jA4 PRO 31 HA -0.11 0.13 0.30 -0.51 4.44 4.25 1d8jA4 PRO 31 HB2 -0.09 -0.05 -0.16 -0.04 2.28 1.94 1d8jA4 PRO 31 HB3 -0.07 0.04 -0.13 -0.04 2.02 1.82 1d8jA4 PRO 31 HG2 -0.02 -0.02 -0.03 -0.04 2.03 1.92 1d8jA4 PRO 31 HG3 -0.03 0.01 -0.04 -0.04 2.03 1.93 1d8jA4 PRO 31 HD2 0.06 0.03 0.16 -0.04 3.68 3.89 1d8jA4 PRO 31 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 1d8jA4 LEU 32 H -0.08 0.75 0.31 -0.55 8.37 8.80 1d8jA4 LEU 32 HA -0.11 0.06 0.85 -0.75 4.35 4.40 1d8jA4 LEU 32 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 1d8jA4 LEU 32 HB3 0.04 -0.09 -0.01 -0.04 1.64 1.53 1d8jA4 LEU 32 HG -0.29 0.24 -0.26 -0.04 1.64 1.28 1d8jA4 LEU 32 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 1d8jA4 LEU 32 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1d8jA4 THR 33 H 0.02 0.11 0.15 -0.55 8.28 8.01 1d8jA4 THR 33 HA 0.06 0.16 0.55 -0.75 4.39 4.41 1d8jA4 THR 33 HB 0.04 -0.07 0.18 -0.04 4.32 4.44 1d8jA4 THR 33 HG23 0.02 0.06 0.06 -0.04 1.22 1.31 1d8jA4 LEU 34 H 0.12 0.20 0.19 -0.55 8.37 8.33 1d8jA4 LEU 34 HA 0.05 0.18 0.43 -0.75 4.35 4.26 1d8jA4 LEU 34 HB2 0.12 0.09 0.17 -0.04 1.64 1.98 1d8jA4 LEU 34 HB3 0.04 -0.04 0.06 -0.04 1.64 1.67 1d8jA4 LEU 34 HG -0.02 0.03 0.01 -0.04 1.64 1.62 1d8jA4 LEU 34 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1d8jA4 LEU 34 HD23 -0.20 0.03 -0.03 -0.04 0.89 0.65 1d8jA4 ASP 35 H 0.04 0.10 -0.07 -0.55 8.40 7.93 1d8jA4 ASP 35 HA 0.02 0.07 0.34 -0.75 4.63 4.30 1d8jA4 ASP 35 HB2 0.03 -0.03 0.07 -0.04 2.71 2.73 1d8jA4 ASP 35 HB3 0.02 0.07 -0.00 -0.04 2.70 2.75 1d8jA4 GLU 36 H 0.04 0.04 -0.26 -0.55 8.60 7.87 1d8jA4 GLU 36 HA 0.03 0.03 0.31 -0.75 4.29 3.92 1d8jA4 GLU 36 HB2 0.06 0.05 0.07 -0.04 2.09 2.23 1d8jA4 GLU 36 HB3 0.09 0.11 0.01 -0.04 1.99 2.16 1d8jA4 GLU 36 HG2 0.06 0.06 0.05 -0.04 2.34 2.47 1d8jA4 GLU 36 HG3 0.04 -0.11 0.06 -0.04 2.34 2.29 1d8jA4 ILE 37 H 0.07 0.33 -0.53 -0.55 8.25 7.57 1d8jA4 ILE 37 HA 0.22 0.07 0.43 -0.75 4.18 4.15 1d8jA4 ILE 37 HB 0.05 0.14 0.16 -0.04 1.89 2.20 1d8jA4 ILE 37 HG12 0.23 -0.00 -0.03 -0.04 1.49 1.65 1d8jA4 ILE 37 HG13 0.14 -0.01 -0.07 -0.04 1.21 1.24 1d8jA4 ILE 37 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.83 1d8jA4 ILE 37 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.79 1d8jA4 LEU 38 H 0.01 0.49 -0.03 -0.55 8.37 8.29 1d8jA4 LEU 38 HA -0.01 0.02 0.28 -0.75 4.35 3.89 1d8jA4 LEU 38 HB2 0.00 0.10 0.06 -0.04 1.64 1.76 1d8jA4 LEU 38 HB3 0.02 -0.14 -0.35 -0.04 1.64 1.13 1d8jA4 LEU 38 HG 0.01 0.25 0.03 -0.04 1.64 1.89 1d8jA4 LEU 38 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 1d8jA4 LEU 38 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1d8jA4 ASP 39 H -0.04 0.63 -0.19 -0.55 8.40 8.26 1d8jA4 ASP 39 HA -0.06 -0.04 0.32 -0.75 4.63 4.10 1d8jA4 ASP 39 HB2 -0.02 0.11 0.12 -0.04 2.71 2.88 1d8jA4 ASP 39 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.62 1d8jA4 GLU 40 H -0.16 0.45 -0.08 -0.55 8.60 8.26 1d8jA4 GLU 40 HA -0.18 0.02 0.35 -0.75 4.29 3.73 1d8jA4 GLU 40 HB2 -0.21 0.08 0.16 -0.04 2.09 2.08 1d8jA4 GLU 40 HB3 -1.13 0.03 0.08 -0.04 1.99 0.93 1d8jA4 GLU 40 HG2 -0.20 0.00 -0.02 -0.04 2.34 2.08 1d8jA4 GLU 40 HG3 -0.20 -0.01 0.04 -0.04 2.34 2.14 1d8jA4 THR 41 H -0.48 0.44 -0.16 -0.55 8.28 7.53 1d8jA4 THR 41 HA -0.40 0.07 0.43 -0.75 4.39 3.73 1d8jA4 THR 41 HB -0.69 -0.05 0.03 -0.04 4.32 3.57 1d8jA4 THR 41 HG23 -0.36 -0.00 -0.04 -0.04 1.22 0.78 1d8jA4 GLN 42 H -0.28 0.33 -0.74 -0.55 8.47 7.23 1d8jA4 GLN 42 HA -0.12 -0.01 0.36 -0.75 4.36 3.83 1d8jA4 GLN 42 HB2 -0.12 0.07 -0.06 -0.04 2.15 2.00 1d8jA4 GLN 42 HB3 -0.14 0.13 0.10 -0.04 2.02 2.07 1d8jA4 GLN 42 HG2 -0.02 -0.10 0.04 -0.04 2.40 2.27 1d8jA4 GLN 42 HG3 -0.04 -0.01 0.05 -0.04 2.39 2.35 1d8jA4 GLN 42 HE21 0.06 0.02 0.21 -0.04 6.97 7.22 1d8jA4 GLN 42 HE22 0.04 -0.04 0.06 -0.04 7.69 7.70 1d8jA4 HIS 43 H -0.10 0.64 -0.00 -0.55 8.41 8.40 1d8jA4 HIS 43 HA -0.01 0.21 0.74 -0.75 4.63 4.81 1d8jA4 HIS 43 HB2 -0.03 -0.01 0.02 -0.04 3.26 3.20 1d8jA4 HIS 43 HB3 -0.02 -0.15 0.17 -0.04 3.20 3.15 1d8jA4 HIS 43 HD2 -0.03 -0.04 -0.09 -0.04 6.97 6.77 1d8jA4 HIS 43 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 1d8jA4 LEU 44 H 0.02 0.25 -0.20 -0.55 8.37 7.89 1d8jA4 LEU 44 HA 0.03 0.05 0.48 -0.75 4.35 4.15 1d8jA4 LEU 44 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 1d8jA4 LEU 44 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 1d8jA4 LEU 44 HG -0.01 -0.09 -0.29 -0.04 1.64 1.21 1d8jA4 LEU 44 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.87 1d8jA4 LEU 44 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1d8jA4 ASP 45 H 0.04 0.45 0.00 -0.55 8.40 8.34 1d8jA4 ASP 45 HA 0.02 0.10 0.44 -0.75 4.63 4.44 1d8jA4 ASP 45 HB2 0.03 0.15 -0.20 -0.04 2.71 2.65 1d8jA4 ASP 45 HB3 0.04 -0.03 -0.21 -0.04 2.70 2.46 1d8jA4 ILE 46 H 0.03 0.25 0.08 -0.55 8.25 8.07 1d8jA4 ILE 46 HA -0.02 0.04 0.38 -0.75 4.18 3.84 1d8jA4 ILE 46 HB 0.01 -0.09 0.15 -0.04 1.89 1.93 1d8jA4 ILE 46 HG12 0.02 0.05 0.01 -0.04 1.49 1.53 1d8jA4 ILE 46 HG13 0.03 0.02 0.10 -0.04 1.21 1.32 1d8jA4 ILE 46 HG23 -0.01 0.04 0.02 -0.04 0.93 0.94 1d8jA4 ILE 46 HD13 0.02 0.08 -0.23 -0.04 0.88 0.71 1d8jA4 GLY 47 H 0.02 0.09 0.11 -0.55 8.43 8.11 1d8jA4 GLY 47 HA2 0.02 0.15 0.43 -0.51 4.01 4.10 1d8jA4 GLY 47 HA3 0.03 0.14 0.82 -0.51 4.01 4.48 1d8jA4 LEU 48 H 0.02 0.25 0.17 -0.55 8.37 8.26 1d8jA4 LEU 48 HA 0.02 0.09 0.40 -0.75 4.35 4.11 1d8jA4 LEU 48 HB2 0.02 0.05 0.16 -0.04 1.64 1.83 1d8jA4 LEU 48 HB3 0.02 -0.00 0.10 -0.04 1.64 1.72 1d8jA4 LEU 48 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 1d8jA4 LEU 48 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1d8jA4 LEU 48 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1d8jA4 LYS 49 H 0.03 0.09 -0.16 -0.55 8.42 7.82 1d8jA4 LYS 49 HA 0.04 0.12 0.36 -0.75 4.32 4.08 1d8jA4 LYS 49 HB2 0.03 -0.05 0.06 -0.04 1.87 1.86 1d8jA4 LYS 49 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 1d8jA4 LYS 49 HG2 0.02 -0.07 0.05 -0.04 1.46 1.42 1d8jA4 LYS 49 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 1d8jA4 LYS 49 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1d8jA4 LYS 49 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1d8jA4 LYS 49 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 1d8jA4 LYS 49 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1d8jA4 GLN 50 H 0.01 0.08 -0.32 -0.55 8.47 7.69 1d8jA4 GLN 50 HA 0.13 0.05 0.34 -0.75 4.36 4.12 1d8jA4 GLN 50 HB2 -0.01 -0.06 -0.05 -0.04 2.15 1.98 1d8jA4 GLN 50 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.99 1d8jA4 GLN 50 HG2 -0.22 -0.08 -0.05 -0.04 2.40 2.01 1d8jA4 GLN 50 HG3 -0.04 0.13 -0.17 -0.04 2.39 2.27 1d8jA4 GLN 50 HE21 -0.01 0.60 0.12 -0.04 6.97 7.63 1d8jA4 GLN 50 HE22 -0.08 -0.03 0.00 -0.04 7.69 7.54 1d8jA4 LYS 51 H 0.03 0.57 -0.01 -0.55 8.42 8.45 1d8jA4 LYS 51 HA -0.01 0.01 0.32 -0.75 4.32 3.89 1d8jA4 LYS 51 HB2 0.01 -0.07 0.07 -0.04 1.87 1.85 1d8jA4 LYS 51 HB3 0.02 0.06 0.08 -0.04 1.79 1.90 1d8jA4 LYS 51 HG2 0.01 0.05 -0.24 -0.04 1.46 1.23 1d8jA4 LYS 51 HG3 -0.00 -0.03 0.00 -0.04 1.46 1.38 1d8jA4 LYS 51 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.61 1d8jA4 LYS 51 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1d8jA4 LYS 51 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1d8jA4 LYS 51 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 1d8jA4 GLN 52 H 0.05 0.44 -0.32 -0.55 8.47 8.09 1d8jA4 GLN 52 HA 0.02 0.02 0.37 -0.75 4.36 4.02 1d8jA4 GLN 52 HB2 0.04 0.03 0.13 -0.04 2.15 2.32 1d8jA4 GLN 52 HB3 0.07 0.06 0.15 -0.04 2.02 2.26 1d8jA4 GLN 52 HG2 0.05 -0.02 -0.03 -0.04 2.40 2.35 1d8jA4 GLN 52 HG3 0.06 0.00 -0.20 -0.04 2.39 2.21 1d8jA4 GLN 52 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.94 1d8jA4 GLN 52 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1d8jA4 TRP 53 H 0.21 0.59 -0.05 -0.55 7.97 8.18 1d8jA4 TRP 53 HA -0.05 0.04 0.29 -0.75 4.62 4.14 1d8jA4 TRP 53 HB2 -0.09 0.00 0.11 -0.04 3.23 3.21 1d8jA4 TRP 53 HB3 -0.13 0.09 0.23 -0.04 3.23 3.37 1d8jA4 TRP 53 HD1 -0.05 0.05 -0.01 -0.04 7.22 7.16 1d8jA4 TRP 53 HE1 -0.03 0.08 -0.07 -0.04 10.20 10.14 1d8jA4 TRP 53 HE3 -0.25 0.03 0.02 -0.04 7.59 7.34 1d8jA4 TRP 53 HZ2 -0.10 0.12 -0.07 -0.04 7.44 7.34 1d8jA4 TRP 53 HZ3 -0.32 0.08 -0.01 -0.04 7.13 6.83 1d8jA4 TRP 53 HH2 -0.28 0.05 -0.36 -0.04 7.19 6.56 1d8jA4 LEU 54 H -0.04 0.74 -0.12 -0.55 8.37 8.41 1d8jA4 LEU 54 HA -0.95 -0.09 0.38 -0.75 4.35 2.94 1d8jA4 LEU 54 HB2 -0.20 0.11 0.11 -0.04 1.64 1.62 1d8jA4 LEU 54 HB3 -0.36 0.01 -0.06 -0.04 1.64 1.19 1d8jA4 LEU 54 HG -0.06 0.05 0.03 -0.04 1.64 1.62 1d8jA4 LEU 54 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.67 1d8jA4 LEU 54 HD23 -0.60 -0.01 -0.05 -0.04 0.89 0.19 1d8jA4 MET 55 H -0.17 0.54 -0.14 -0.55 8.47 8.15 1d8jA4 MET 55 HA -0.36 0.02 0.33 -0.75 4.52 3.76 1d8jA4 MET 55 HB2 -0.06 0.01 0.14 -0.04 2.15 2.20 1d8jA4 MET 55 HB3 -0.02 0.07 0.13 -0.04 2.03 2.17 1d8jA4 MET 55 HG2 0.10 0.04 -0.11 -0.04 2.63 2.63 1d8jA4 MET 55 HG3 0.17 -0.03 0.06 -0.04 2.56 2.72 1d8jA4 MET 55 HE3 0.03 0.00 -0.04 -0.04 2.10 2.05 1d8jA4 THR 56 H -0.09 0.62 -0.16 -0.55 8.28 8.10 1d8jA4 THR 56 HA -0.00 0.18 0.76 -0.75 4.39 4.57 1d8jA4 THR 56 HB 0.02 -0.03 0.16 -0.04 4.32 4.43 1d8jA4 THR 56 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1d8jA4 GLU 57 H -0.24 0.20 -0.33 -0.55 8.60 7.69 1d8jA4 GLU 57 HA -0.05 0.08 0.55 -0.75 4.29 4.11 1d8jA4 GLU 57 HB2 0.08 0.07 -0.22 -0.04 2.09 1.99 1d8jA4 GLU 57 HB3 -0.29 -0.05 0.11 -0.04 1.99 1.73 1d8jA4 GLU 57 HG2 0.08 -0.02 0.10 -0.04 2.34 2.45 1d8jA4 GLU 57 HG3 0.22 -0.01 0.03 -0.04 2.34 2.54 1d8jA4 ALA 58 H -0.90 0.52 0.18 -0.55 8.40 7.65 1d8jA4 ALA 58 HA -0.38 0.07 0.36 -0.75 4.34 3.63 1d8jA4 ALA 58 HB3 -1.44 0.00 0.04 -0.04 1.41 -0.03 1d8jA4 LEU 59 H -0.37 0.21 -0.32 -0.55 8.37 7.34 1d8jA4 LEU 59 HA -0.19 0.18 0.78 -0.75 4.35 4.38 1d8jA4 LEU 59 HB2 -0.77 0.13 0.02 -0.04 1.64 0.98 1d8jA4 LEU 59 HB3 -0.49 -0.02 0.08 -0.04 1.64 1.17 1d8jA4 LEU 59 HG -0.49 -0.11 -0.28 -0.04 1.64 0.71 1d8jA4 LEU 59 HD13 -0.58 -0.03 -0.18 -0.04 0.93 0.10 1d8jA4 LEU 59 HD23 -0.22 0.05 -0.14 -0.04 0.89 0.54 1d8jA4 VAL 60 H -0.12 0.11 -0.23 -0.55 8.24 7.46 1d8jA4 VAL 60 HA 0.03 0.21 0.70 -0.75 4.13 4.32 1d8jA4 VAL 60 HB 0.01 -0.00 -0.04 -0.04 2.12 2.05 1d8jA4 VAL 60 HG13 0.10 0.00 -0.20 -0.04 0.97 0.83 1d8jA4 VAL 60 HG23 -0.04 -0.04 -0.22 -0.04 0.95 0.61 1d8jA4 ASN 61 H -0.06 0.36 0.19 -0.55 8.53 8.47 1d8jA4 ASN 61 HA -0.01 0.14 0.62 -0.75 4.76 4.75 1d8jA4 ASN 61 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 1d8jA4 ASN 61 HB3 -0.00 0.00 0.16 -0.04 2.79 2.90 1d8jA4 ASN 61 HD21 -0.03 0.36 -0.02 -0.04 7.03 7.30 1d8jA4 ASN 61 HD22 0.04 -0.04 -0.10 -0.04 7.74 7.60 1d8jA4 ASN 62 H -0.07 -0.01 -0.13 -0.55 8.53 7.78 1d8jA4 ASN 62 HA -0.02 0.06 0.39 -0.75 4.76 4.43 1d8jA4 ASN 62 HB2 -0.09 0.07 0.15 -0.04 2.88 2.97 1d8jA4 ASN 62 HB3 -0.09 -0.01 0.05 -0.04 2.79 2.70 1d8jA4 ASN 62 HD21 -0.08 0.20 0.07 -0.04 7.03 7.18 1d8jA4 ASN 62 HD22 -0.02 -0.05 -0.03 -0.04 7.74 7.61 1d8jA4 PRO 63 HA -0.07 0.18 0.36 -0.51 4.44 4.40 1d8jA4 PRO 63 HB2 -0.06 0.01 -0.02 -0.04 2.28 2.16 1d8jA4 PRO 63 HB3 -0.04 0.03 0.13 -0.04 2.02 2.09 1d8jA4 PRO 63 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 1d8jA4 PRO 63 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 1d8jA4 PRO 63 HD2 -0.02 -0.01 0.24 -0.04 3.68 3.85 1d8jA4 PRO 63 HD3 -0.02 0.30 0.31 -0.04 3.65 4.21 1d8jA4 LYS 64 H -0.08 0.03 -0.37 -0.55 8.42 7.44 1d8jA4 LYS 64 HA -0.33 0.20 0.51 -0.75 4.32 3.95 1d8jA4 LYS 64 HB2 -0.04 -0.02 -0.01 -0.04 1.87 1.76 1d8jA4 LYS 64 HB3 -0.07 0.01 0.12 -0.04 1.79 1.82 1d8jA4 LYS 64 HG2 -0.04 -0.05 0.00 -0.04 1.46 1.33 1d8jA4 LYS 64 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 1d8jA4 LYS 64 HD2 -0.10 0.05 0.00 -0.04 1.69 1.61 1d8jA4 LYS 64 HD3 -0.11 0.04 -0.21 -0.04 1.68 1.36 1d8jA4 LYS 64 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1d8jA4 LYS 64 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1d8jA4 ILE 65 H -0.13 0.49 -0.55 -0.55 8.25 7.51 1d8jA4 ILE 65 HA -0.13 0.12 0.97 -0.75 4.18 4.39 1d8jA4 ILE 65 HB -0.06 0.04 -0.11 -0.04 1.89 1.72 1d8jA4 ILE 65 HG12 -0.07 -0.19 -0.47 -0.04 1.49 0.73 1d8jA4 ILE 65 HG13 -0.09 0.03 -0.04 -0.04 1.21 1.07 1d8jA4 ILE 65 HG23 0.04 0.02 -0.06 -0.04 0.93 0.88 1d8jA4 ILE 65 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 1d8jA4 GLU 66 H -0.05 0.73 0.33 -0.55 8.60 9.07 1d8jA4 GLU 66 HA -0.05 0.17 0.76 -0.75 4.29 4.42 1d8jA4 GLU 66 HB2 -0.11 0.06 -0.19 -0.04 2.09 1.81 1d8jA4 GLU 66 HB3 -0.08 0.00 -0.13 -0.04 1.99 1.75 1d8jA4 GLU 66 HG2 -0.06 -0.02 -0.08 -0.04 2.34 2.13 1d8jA4 GLU 66 HG3 -0.05 0.00 -0.24 -0.04 2.34 2.01 1d8jA4 VAL 67 H -0.05 0.17 0.14 -0.55 8.24 7.95 1d8jA4 VAL 67 HA -0.18 0.31 0.95 -0.75 4.13 4.45 1d8jA4 VAL 67 HB -0.08 -0.06 0.17 -0.04 2.12 2.11 1d8jA4 VAL 67 HG13 -0.28 -0.01 -0.16 -0.04 0.97 0.49 1d8jA4 VAL 67 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1d8jA4 ILE 68 H -0.15 0.55 0.11 -0.55 8.25 8.21 1d8jA4 ILE 68 HA -0.07 0.11 0.86 -0.75 4.18 4.32 1d8jA4 ILE 68 HB -0.05 0.02 -0.04 -0.04 1.89 1.77 1d8jA4 ILE 68 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.32 1d8jA4 ILE 68 HG13 -0.05 0.15 -0.44 -0.04 1.21 0.83 1d8jA4 ILE 68 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.76 1d8jA4 ILE 68 HD13 -0.04 0.03 -0.31 -0.04 0.88 0.53 1d8jA4 ASP 69 H -0.06 0.21 0.12 -0.55 8.40 8.12 1d8jA4 ASP 69 HA -0.05 0.05 0.32 -0.75 4.63 4.20 1d8jA4 ASP 69 HB2 -0.03 0.01 -0.06 -0.04 2.71 2.59 1d8jA4 ASP 69 HB3 -0.05 0.16 -0.04 -0.04 2.70 2.73 1d8jA4 GLY 70 H -0.12 0.07 -0.50 -0.55 8.43 7.34 1d8jA4 GLY 70 HA2 -0.17 0.02 0.24 -0.51 4.01 3.59 1d8jA4 GLY 70 HA3 -0.11 0.07 0.45 -0.51 4.01 3.91 1d8jA4 LYS 71 H -0.16 0.26 -0.82 -0.55 8.42 7.15 1d8jA4 LYS 71 HA -0.24 0.01 0.56 -0.75 4.32 3.89 1d8jA4 LYS 71 HB2 -0.10 0.04 -0.16 -0.04 1.87 1.62 1d8jA4 LYS 71 HB3 -0.05 -0.09 -0.40 -0.04 1.79 1.21 1d8jA4 LYS 71 HG2 -0.08 0.15 -0.06 -0.04 1.46 1.43 1d8jA4 LYS 71 HG3 -0.04 -0.05 -0.14 -0.04 1.46 1.19 1d8jA4 LYS 71 HD2 -0.04 -0.16 -0.09 -0.04 1.69 1.36 1d8jA4 LYS 71 HD3 -0.09 -0.03 -0.34 -0.04 1.68 1.18 1d8jA4 LYS 71 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.85 1d8jA4 LYS 71 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1d8jA4 TYR 72 H 0.03 0.60 0.29 -0.55 8.29 8.67 1d8jA4 TYR 72 HA -0.05 0.27 1.06 -0.75 4.56 5.09 1d8jA4 TYR 72 HB2 -0.04 -0.02 0.10 -0.04 3.06 3.06 1d8jA4 TYR 72 HB3 -0.06 0.05 0.03 -0.04 2.98 2.96 1d8jA4 TYR 72 HD2 -0.05 0.03 -0.02 -0.04 7.15 7.07 1d8jA4 TYR 72 HE2 -0.05 -0.03 -0.03 -0.04 6.85 6.69 1d8jA4 ALA 73 H 0.04 0.75 0.40 -0.55 8.40 9.04 1d8jA4 ALA 73 HA 0.02 0.13 0.83 -0.75 4.34 4.56 1d8jA4 ALA 73 HB3 0.01 0.02 -0.10 -0.04 1.41 1.29 1d8jA4 PHE 74 H 0.11 0.18 0.12 -0.55 8.34 8.20 1d8jA4 PHE 74 HA -0.15 0.16 0.65 -0.75 4.62 4.52 1d8jA4 PHE 74 HB2 -0.18 -0.10 -0.09 -0.04 3.15 2.73 1d8jA4 PHE 74 HB3 -0.31 0.02 0.10 -0.04 3.06 2.83 1d8jA4 PHE 74 HD2 -0.88 -0.04 -0.14 -0.04 7.28 6.19 1d8jA4 PHE 74 HE2 -0.21 -0.11 -0.06 -0.04 7.38 6.96 1d8jA4 PHE 74 HZ -0.11 -0.12 -0.01 -0.04 7.32 7.05 1d8jA4 LYS 75 H -0.60 0.51 -0.04 -0.55 8.42 7.74 1d8jA4 LYS 75 HA -0.31 0.07 0.40 -0.75 4.32 3.71 1d8jA4 LYS 75 HB2 -0.26 -0.07 -0.49 -0.04 1.87 1.01 1d8jA4 LYS 75 HB3 -0.40 0.05 -0.05 -0.04 1.79 1.35 1d8jA4 LYS 75 HG2 -0.18 -0.05 -0.08 -0.04 1.46 1.12 1d8jA4 LYS 75 HG3 -0.15 -0.01 -0.12 -0.04 1.46 1.15 1d8jA4 LYS 75 HD2 -0.18 0.02 -0.12 -0.04 1.69 1.38 1d8jA4 LYS 75 HD3 -0.26 0.04 -0.65 -0.04 1.68 0.77 1d8jA4 LYS 75 HE2 -0.11 -0.05 -0.06 -0.04 2.99 2.74 1d8jA4 LYS 75 HE3 -0.09 -0.10 -0.05 -0.04 2.99 2.72 1d8jA4 PRO 76 HA -0.21 -0.00 0.36 -0.51 4.44 4.07 1d8jA4 PRO 76 HB2 -0.09 0.08 -0.21 -0.04 2.28 2.01 1d8jA4 PRO 76 HB3 0.18 0.03 0.03 -0.04 2.02 2.22 1d8jA4 PRO 76 HG2 -0.02 -0.04 0.02 -0.04 2.03 1.96 1d8jA4 PRO 76 HG3 0.18 0.03 0.06 -0.04 2.03 2.25 1d8jA4 PRO 76 HD2 -0.15 0.03 0.15 -0.04 3.68 3.67 1d8jA4 PRO 76 HD3 -0.17 0.38 0.30 -0.04 3.65 4.12 1d8jA4 LYS 77 H -0.18 0.08 0.15 -0.55 8.42 7.91 1d8jA4 LYS 77 HA -0.08 0.13 0.52 -0.75 4.32 4.14 1d8jA4 LYS 77 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 1d8jA4 LYS 77 HB3 0.10 -0.09 0.18 -0.04 1.79 1.94 1d8jA4 LYS 77 HG2 0.15 -0.00 -0.30 -0.04 1.46 1.27 1d8jA4 LYS 77 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 1d8jA4 LYS 77 HD2 0.08 0.01 -0.01 -0.04 1.69 1.73 1d8jA4 LYS 77 HD3 0.18 -0.02 -0.01 -0.04 1.68 1.79 1d8jA4 LYS 77 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 1d8jA4 LYS 77 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.97 1d8jA4 TYR 78 H -0.26 0.04 0.06 -0.55 8.29 7.58 1d8jA4 TYR 78 HA 0.03 0.10 0.70 -0.75 4.56 4.63 1d8jA4 TYR 78 HB2 0.03 0.08 0.01 -0.04 3.06 3.14 1d8jA4 TYR 78 HB3 0.03 -0.03 0.03 -0.04 2.98 2.98 1d8jA4 TYR 78 HD2 0.06 0.08 -0.12 -0.04 7.15 7.13 1d8jA4 TYR 78 HE2 0.07 0.00 -0.02 -0.04 6.85 6.86 1d8jA4 ASN 79 H 0.12 0.08 0.09 -0.55 8.53 8.27 1d8jA4 ASN 79 HA 0.03 0.09 0.39 -0.75 4.76 4.51 1d8jA4 ASN 79 HB2 0.04 0.02 0.07 -0.04 2.88 2.96 1d8jA4 ASN 79 HB3 0.04 0.02 0.08 -0.04 2.79 2.88 1d8jA4 ASN 79 HD21 0.05 0.33 -0.25 -0.04 7.03 7.11 1d8jA4 ASN 79 HD22 0.05 -0.09 -0.18 -0.04 7.74 7.48 1d8jA4 VAL 80 H 0.05 0.09 0.14 -0.55 8.24 7.97 1d8jA4 VAL 80 HA 0.13 0.07 0.46 -0.75 4.13 4.03 1d8jA4 VAL 80 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 1d8jA4 VAL 80 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 1d8jA4 VAL 80 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1d8jA4 ARG 81 H 0.08 0.12 0.08 -0.55 8.46 8.19 1d8jA4 ARG 81 HA 0.04 0.22 0.65 -0.75 4.34 4.48 1d8jA4 ARG 81 HB2 0.04 0.00 0.06 -0.04 1.90 1.96 1d8jA4 ARG 81 HB3 0.03 -0.01 0.04 -0.04 1.80 1.81 1d8jA4 ARG 81 HG2 0.06 0.08 -0.40 -0.04 1.67 1.37 1d8jA4 ARG 81 HG3 0.10 0.15 -0.18 -0.04 1.67 1.69 1d8jA4 ARG 81 HD2 0.05 0.01 -0.06 -0.04 3.22 3.17 1d8jA4 ARG 81 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14