============================================================================= 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 7.407 10.999 -6.818 -99.200 -91.000 PHE 10 1.000 8.507 10.693 0.632 -99.200 -91.000 TYR 19 0.840 -7.065 -0.014 -1.608 -99.200 -91.000 HIS 24 0.900 -6.903 -6.288 7.378 -99.200 -91.000 HIS 30 0.900 -8.263 -10.439 -0.758 -99.200 -91.000 HIS 43 0.900 -2.983 6.209 -6.386 -99.200 -91.000 TRP 53 1.040 9.758 3.741 -2.551 -99.200 -91.000 TRP6 53 1.020 7.734 4.909 -2.039 -99.200 -91.000 TYR 72 0.840 3.973 -6.118 -1.901 -99.200 -91.000 PHE 74 1.000 -4.351 -2.188 7.930 -99.200 -91.000 TYR 78 0.840 -1.213 -8.272 14.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d8jA17 ALA 1 HA 0.00 -0.03 0.17 -0.75 4.34 3.73 1d8jA17 ALA 1 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1d8jA17 LEU 2 H 0.01 0.26 0.12 -0.55 8.37 8.21 1d8jA17 LEU 2 HA 0.02 0.09 0.59 -0.75 4.35 4.29 1d8jA17 LEU 2 HB2 0.03 -0.07 0.09 -0.04 1.64 1.65 1d8jA17 LEU 2 HB3 0.02 0.16 -0.12 -0.04 1.64 1.66 1d8jA17 LEU 2 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 1d8jA17 LEU 2 HD13 0.06 0.00 -0.09 -0.04 0.93 0.86 1d8jA17 LEU 2 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 1d8jA17 SER 3 H 0.02 0.15 0.13 -0.55 8.46 8.22 1d8jA17 SER 3 HA 0.00 0.02 0.29 -0.75 4.49 4.05 1d8jA17 SER 3 HB2 0.06 -0.03 -0.14 -0.04 3.95 3.80 1d8jA17 SER 3 HB3 0.10 0.15 0.12 -0.04 3.93 4.26 1d8jA17 GLY 4 H 0.02 0.01 -0.20 -0.55 8.43 7.71 1d8jA17 GLY 4 HA2 0.04 0.11 0.42 -0.51 4.01 4.07 1d8jA17 GLY 4 HA3 0.02 -0.01 0.24 -0.51 4.01 3.76 1d8jA17 SER 5 H 0.14 0.35 0.34 -0.55 8.46 8.75 1d8jA17 SER 5 HA 0.05 0.02 0.55 -0.75 4.49 4.35 1d8jA17 SER 5 HB2 0.10 0.08 -0.10 -0.04 3.95 3.99 1d8jA17 SER 5 HB3 0.03 0.00 0.03 -0.04 3.93 3.95 1d8jA17 SER 6 H 0.06 0.06 0.11 -0.55 8.46 8.14 1d8jA17 SER 6 HA 0.10 0.14 0.64 -0.75 4.49 4.62 1d8jA17 SER 6 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 1d8jA17 SER 6 HB3 0.03 0.02 0.22 -0.04 3.93 4.16 1d8jA17 GLY 7 H 0.07 0.04 0.14 -0.55 8.43 8.13 1d8jA17 GLY 7 HA2 0.17 0.11 0.51 -0.51 4.01 4.29 1d8jA17 GLY 7 HA3 0.08 -0.02 0.40 -0.51 4.01 3.97 1d8jA17 TYR 8 H 0.07 0.05 0.14 -0.55 8.29 7.99 1d8jA17 TYR 8 HA -0.10 -0.06 0.42 -0.75 4.56 4.07 1d8jA17 TYR 8 HB2 -0.10 0.01 0.05 -0.04 3.06 2.97 1d8jA17 TYR 8 HB3 -0.13 0.11 -0.44 -0.04 2.98 2.49 1d8jA17 TYR 8 HD2 -0.21 0.13 0.04 -0.04 7.15 7.06 1d8jA17 TYR 8 HE2 -0.21 -0.01 -0.04 -0.04 6.85 6.55 1d8jA17 LYS 9 H -0.44 0.12 0.10 -0.55 8.42 7.64 1d8jA17 LYS 9 HA -0.33 0.01 0.38 -0.75 4.32 3.63 1d8jA17 LYS 9 HB2 -1.14 -0.03 0.04 -0.04 1.87 0.70 1d8jA17 LYS 9 HB3 -2.00 0.03 -0.44 -0.04 1.79 -0.65 1d8jA17 LYS 9 HG2 -2.05 0.23 0.11 -0.04 1.46 -0.30 1d8jA17 LYS 9 HG3 -1.82 -0.05 -0.19 -0.04 1.46 -0.64 1d8jA17 LYS 9 HD2 -2.30 -0.06 -0.05 -0.04 1.69 -0.77 1d8jA17 LYS 9 HD3 -1.07 -0.02 -0.07 -0.04 1.68 0.48 1d8jA17 LYS 9 HE2 -0.72 -0.02 -0.05 -0.04 2.99 2.16 1d8jA17 LYS 9 HE3 -0.98 0.12 -0.03 -0.04 2.99 2.06 1d8jA17 PHE 10 H -0.65 0.69 -0.58 -0.55 8.34 7.24 1d8jA17 PHE 10 HA 0.12 0.16 0.55 -0.75 4.62 4.70 1d8jA17 PHE 10 HB2 -0.01 -0.08 0.03 -0.04 3.15 3.06 1d8jA17 PHE 10 HB3 0.03 0.04 0.02 -0.04 3.06 3.10 1d8jA17 PHE 10 HD2 0.01 -0.01 0.00 -0.04 7.28 7.25 1d8jA17 PHE 10 HE2 -0.11 0.08 -0.01 -0.04 7.38 7.30 1d8jA17 PHE 10 HZ -0.14 0.23 0.09 -0.04 7.32 7.47 1d8jA17 GLY 11 H 0.08 0.06 -0.15 -0.55 8.43 7.87 1d8jA17 GLY 11 HA2 0.10 0.18 0.37 -0.51 4.01 4.15 1d8jA17 GLY 11 HA3 0.06 0.04 0.27 -0.51 4.01 3.87 1d8jA17 VAL 12 H -0.03 -0.08 -0.34 -0.55 8.24 7.25 1d8jA17 VAL 12 HA -0.03 0.16 0.38 -0.75 4.13 3.89 1d8jA17 VAL 12 HB -0.06 0.02 0.03 -0.04 2.12 2.07 1d8jA17 VAL 12 HG13 -0.40 0.04 -0.07 -0.04 0.97 0.50 1d8jA17 VAL 12 HG23 -0.16 -0.03 0.05 -0.04 0.95 0.76 1d8jA17 LEU 13 H 0.13 0.33 -0.37 -0.55 8.37 7.92 1d8jA17 LEU 13 HA 0.04 0.02 0.38 -0.75 4.35 4.04 1d8jA17 LEU 13 HB2 0.24 0.03 0.15 -0.04 1.64 2.02 1d8jA17 LEU 13 HB3 0.29 0.10 0.21 -0.04 1.64 2.20 1d8jA17 LEU 13 HG 0.07 0.01 -0.28 -0.04 1.64 1.40 1d8jA17 LEU 13 HD13 -0.17 -0.02 -0.00 -0.04 0.93 0.69 1d8jA17 LEU 13 HD23 0.12 0.00 -0.02 -0.04 0.89 0.94 1d8jA17 ALA 14 H 0.13 0.57 -0.19 -0.55 8.40 8.36 1d8jA17 ALA 14 HA 0.08 0.03 0.40 -0.75 4.34 4.09 1d8jA17 ALA 14 HB3 0.08 0.03 0.09 -0.04 1.41 1.58 1d8jA17 LYS 15 H 0.10 0.47 -0.23 -0.55 8.42 8.20 1d8jA17 LYS 15 HA 0.10 0.02 0.42 -0.75 4.32 4.10 1d8jA17 LYS 15 HB2 0.12 0.02 0.13 -0.04 1.87 2.10 1d8jA17 LYS 15 HB3 0.22 0.09 0.16 -0.04 1.79 2.21 1d8jA17 LYS 15 HG2 0.14 0.01 -0.10 -0.04 1.46 1.48 1d8jA17 LYS 15 HG3 0.10 -0.03 0.06 -0.04 1.46 1.55 1d8jA17 LYS 15 HD2 0.12 -0.06 0.00 -0.04 1.69 1.72 1d8jA17 LYS 15 HD3 0.34 -0.02 0.00 -0.04 1.68 1.96 1d8jA17 LYS 15 HE2 0.11 -0.01 0.02 -0.04 2.99 3.07 1d8jA17 LYS 15 HE3 0.01 0.12 0.03 -0.04 2.99 3.11 1d8jA17 ILE 16 H 0.14 0.60 -0.15 -0.55 8.25 8.29 1d8jA17 ILE 16 HA 0.24 0.01 0.42 -0.75 4.18 4.10 1d8jA17 ILE 16 HB 0.08 0.12 0.18 -0.04 1.89 2.23 1d8jA17 ILE 16 HG12 0.17 -0.02 -0.05 -0.04 1.49 1.56 1d8jA17 ILE 16 HG13 0.25 0.10 0.02 -0.04 1.21 1.53 1d8jA17 ILE 16 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.84 1d8jA17 ILE 16 HD13 0.07 -0.04 -0.12 -0.04 0.88 0.75 1d8jA17 VAL 17 H 0.08 0.63 -0.12 -0.55 8.24 8.28 1d8jA17 VAL 17 HA 0.08 0.02 0.36 -0.75 4.13 3.83 1d8jA17 VAL 17 HB 0.07 0.11 0.20 -0.04 2.12 2.45 1d8jA17 VAL 17 HG13 0.10 -0.01 -0.12 -0.04 0.97 0.91 1d8jA17 VAL 17 HG23 0.04 0.00 -0.04 -0.04 0.95 0.91 1d8jA17 ASN 18 H 0.07 0.62 -0.12 -0.55 8.53 8.56 1d8jA17 ASN 18 HA -0.01 0.01 0.40 -0.75 4.76 4.42 1d8jA17 ASN 18 HB2 0.07 0.11 0.19 -0.04 2.88 3.21 1d8jA17 ASN 18 HB3 0.04 -0.03 -0.00 -0.04 2.79 2.75 1d8jA17 ASN 18 HD21 0.06 0.51 0.05 -0.04 7.03 7.61 1d8jA17 ASN 18 HD22 0.04 -0.08 -0.02 -0.04 7.74 7.65 1d8jA17 TYR 19 H 0.15 0.60 -0.16 -0.55 8.29 8.33 1d8jA17 TYR 19 HA -0.03 0.00 0.44 -0.75 4.56 4.22 1d8jA17 TYR 19 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.04 1d8jA17 TYR 19 HB3 -0.01 0.13 0.25 -0.04 2.98 3.31 1d8jA17 TYR 19 HD2 -0.02 0.01 0.02 -0.04 7.15 7.12 1d8jA17 TYR 19 HE2 -0.00 -0.04 0.00 -0.04 6.85 6.77 1d8jA17 MET 20 H -0.22 0.76 0.04 -0.55 8.47 8.50 1d8jA17 MET 20 HA -0.87 -0.01 0.37 -0.75 4.52 3.26 1d8jA17 MET 20 HB2 -0.13 0.13 0.12 -0.04 2.15 2.23 1d8jA17 MET 20 HB3 -0.04 0.06 0.02 -0.04 2.03 2.03 1d8jA17 MET 20 HG2 -0.10 -0.01 0.08 -0.04 2.63 2.55 1d8jA17 MET 20 HG3 -0.20 -0.02 0.03 -0.04 2.56 2.33 1d8jA17 MET 20 HE3 0.05 -0.01 -0.14 -0.04 2.10 1.96 1d8jA17 LYS 21 H -0.28 0.58 -0.33 -0.55 8.42 7.84 1d8jA17 LYS 21 HA -1.81 0.01 0.43 -0.75 4.32 2.19 1d8jA17 LYS 21 HB2 -0.34 0.03 0.10 -0.04 1.87 1.61 1d8jA17 LYS 21 HB3 -0.24 0.13 0.20 -0.04 1.79 1.84 1d8jA17 LYS 21 HG2 -0.29 -0.00 -0.29 -0.04 1.46 0.84 1d8jA17 LYS 21 HG3 -0.66 -0.04 0.00 -0.04 1.46 0.73 1d8jA17 LYS 21 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1d8jA17 LYS 21 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 1d8jA17 LYS 21 HE2 -0.06 0.02 -0.05 -0.04 2.99 2.85 1d8jA17 LYS 21 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.85 1d8jA17 THR 22 H -0.22 0.61 -0.07 -0.55 8.28 8.04 1d8jA17 THR 22 HA -0.13 -0.01 0.40 -0.75 4.39 3.90 1d8jA17 THR 22 HB -0.04 0.11 0.20 -0.04 4.32 4.54 1d8jA17 THR 22 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 1d8jA17 ARG 23 H -0.27 0.69 -0.07 -0.55 8.46 8.26 1d8jA17 ARG 23 HA -0.05 -0.04 0.39 -0.75 4.34 3.89 1d8jA17 ARG 23 HB2 -0.43 0.07 0.08 -0.04 1.90 1.57 1d8jA17 ARG 23 HB3 -0.23 0.14 0.09 -0.04 1.80 1.75 1d8jA17 ARG 23 HG2 0.02 -0.10 0.10 -0.04 1.67 1.65 1d8jA17 ARG 23 HG3 0.13 -0.04 0.03 -0.04 1.67 1.74 1d8jA17 ARG 23 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 1d8jA17 ARG 23 HD3 0.04 0.22 -0.01 -0.04 3.22 3.44 1d8jA17 HIS 24 H -0.16 0.68 -0.12 -0.55 8.41 8.26 1d8jA17 HIS 24 HA -0.04 0.09 -0.05 -0.75 4.63 3.87 1d8jA17 HIS 24 HB2 -0.08 0.02 0.14 -0.04 3.26 3.29 1d8jA17 HIS 24 HB3 -0.48 0.04 0.18 -0.04 3.20 2.90 1d8jA17 HIS 24 HD2 0.06 -0.02 -0.26 -0.04 6.97 6.71 1d8jA17 HIS 24 HE1 0.11 -0.02 0.04 -0.04 7.75 7.84 1d8jA17 GLN 25 H -0.13 0.72 -0.05 -0.55 8.47 8.47 1d8jA17 GLN 25 HA 0.00 -0.03 0.30 -0.75 4.36 3.89 1d8jA17 GLN 25 HB2 -0.12 0.04 0.11 -0.04 2.15 2.14 1d8jA17 GLN 25 HB3 -0.09 0.03 0.08 -0.04 2.02 2.00 1d8jA17 GLN 25 HG2 -0.03 -0.07 -0.02 -0.04 2.40 2.24 1d8jA17 GLN 25 HG3 -0.03 0.01 -0.06 -0.04 2.39 2.27 1d8jA17 GLN 25 HE21 0.03 0.03 0.00 -0.04 6.97 6.98 1d8jA17 GLN 25 HE22 0.09 -0.08 -0.01 -0.04 7.69 7.65 1d8jA17 ARG 26 H -0.07 0.41 -0.51 -0.55 8.46 7.73 1d8jA17 ARG 26 HA -0.04 -0.02 0.45 -0.75 4.34 3.98 1d8jA17 ARG 26 HB2 -0.03 0.02 0.11 -0.04 1.90 1.96 1d8jA17 ARG 26 HB3 -0.04 0.07 0.23 -0.04 1.80 2.02 1d8jA17 ARG 26 HG2 -0.02 -0.04 -0.23 -0.04 1.67 1.33 1d8jA17 ARG 26 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 1d8jA17 ARG 26 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1d8jA17 ARG 26 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1d8jA17 GLY 27 H -0.07 0.45 -0.04 -0.55 8.43 8.23 1d8jA17 GLY 27 HA2 -0.07 0.07 0.36 -0.51 4.01 3.85 1d8jA17 GLY 27 HA3 -0.05 -0.01 0.39 -0.51 4.01 3.82 1d8jA17 ASP 28 H -0.03 0.25 0.17 -0.55 8.40 8.24 1d8jA17 ASP 28 HA -0.02 0.00 0.54 -0.75 4.63 4.40 1d8jA17 ASP 28 HB2 0.04 0.06 0.14 -0.04 2.71 2.91 1d8jA17 ASP 28 HB3 0.22 0.03 0.12 -0.04 2.70 3.02 1d8jA17 THR 29 H -0.06 0.57 0.18 -0.55 8.28 8.42 1d8jA17 THR 29 HA -0.15 0.06 0.49 -0.75 4.39 4.04 1d8jA17 THR 29 HB -0.25 -0.05 0.07 -0.04 4.32 4.05 1d8jA17 THR 29 HG23 -0.61 0.01 -0.06 -0.04 1.22 0.52 1d8jA17 HIS 30 H 0.24 -0.05 -0.22 -0.55 8.41 7.84 1d8jA17 HIS 30 HA 0.03 0.03 0.35 -0.75 4.63 4.29 1d8jA17 HIS 30 HB2 0.01 -0.01 0.09 -0.04 3.26 3.32 1d8jA17 HIS 30 HB3 0.00 -0.07 0.09 -0.04 3.20 3.19 1d8jA17 HIS 30 HD2 0.01 -0.07 -0.02 -0.04 6.97 6.85 1d8jA17 HIS 30 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.62 1d8jA17 PRO 31 HA -0.08 0.13 0.36 -0.51 4.44 4.34 1d8jA17 PRO 31 HB2 -0.09 -0.03 -0.17 -0.04 2.28 1.95 1d8jA17 PRO 31 HB3 -0.05 0.02 -0.14 -0.04 2.02 1.81 1d8jA17 PRO 31 HG2 -0.02 -0.01 -0.03 -0.04 2.03 1.92 1d8jA17 PRO 31 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.97 1d8jA17 PRO 31 HD2 0.05 0.04 0.16 -0.04 3.68 3.90 1d8jA17 PRO 31 HD3 0.05 0.16 0.16 -0.04 3.65 3.98 1d8jA17 LEU 32 H -0.06 0.72 0.31 -0.55 8.37 8.79 1d8jA17 LEU 32 HA -0.13 0.07 0.81 -0.75 4.35 4.35 1d8jA17 LEU 32 HB2 0.00 0.09 0.10 -0.04 1.64 1.79 1d8jA17 LEU 32 HB3 0.04 -0.08 -0.03 -0.04 1.64 1.53 1d8jA17 LEU 32 HG -0.31 0.22 -0.36 -0.04 1.64 1.16 1d8jA17 LEU 32 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 1d8jA17 LEU 32 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 1d8jA17 THR 33 H 0.01 0.10 0.14 -0.55 8.28 7.99 1d8jA17 THR 33 HA 0.03 0.17 0.56 -0.75 4.39 4.40 1d8jA17 THR 33 HB 0.04 -0.03 0.18 -0.04 4.32 4.46 1d8jA17 THR 33 HG23 0.01 0.06 0.06 -0.04 1.22 1.30 1d8jA17 LEU 34 H 0.12 0.20 0.18 -0.55 8.37 8.33 1d8jA17 LEU 34 HA 0.11 0.17 0.43 -0.75 4.35 4.29 1d8jA17 LEU 34 HB2 0.16 0.10 0.17 -0.04 1.64 2.03 1d8jA17 LEU 34 HB3 0.07 -0.05 0.13 -0.04 1.64 1.74 1d8jA17 LEU 34 HG 0.01 0.09 0.02 -0.04 1.64 1.72 1d8jA17 LEU 34 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1d8jA17 LEU 34 HD23 -0.14 0.01 -0.04 -0.04 0.89 0.68 1d8jA17 ASP 35 H 0.05 0.12 -0.01 -0.55 8.40 8.02 1d8jA17 ASP 35 HA 0.03 0.09 0.35 -0.75 4.63 4.35 1d8jA17 ASP 35 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 1d8jA17 ASP 35 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1d8jA17 GLU 36 H 0.04 0.03 -0.30 -0.55 8.60 7.82 1d8jA17 GLU 36 HA 0.03 0.03 0.32 -0.75 4.29 3.92 1d8jA17 GLU 36 HB2 0.06 0.02 0.06 -0.04 2.09 2.19 1d8jA17 GLU 36 HB3 0.08 0.10 0.01 -0.04 1.99 2.14 1d8jA17 GLU 36 HG2 0.05 0.06 0.05 -0.04 2.34 2.45 1d8jA17 GLU 36 HG3 0.04 -0.10 0.05 -0.04 2.34 2.29 1d8jA17 ILE 37 H 0.08 0.37 -0.49 -0.55 8.25 7.65 1d8jA17 ILE 37 HA 0.24 0.06 0.45 -0.75 4.18 4.17 1d8jA17 ILE 37 HB 0.08 0.16 0.19 -0.04 1.89 2.28 1d8jA17 ILE 37 HG12 0.22 -0.03 -0.01 -0.04 1.49 1.63 1d8jA17 ILE 37 HG13 0.14 -0.03 -0.07 -0.04 1.21 1.21 1d8jA17 ILE 37 HG23 0.16 -0.03 -0.14 -0.04 0.93 0.88 1d8jA17 ILE 37 HD13 0.11 0.01 -0.10 -0.04 0.88 0.87 1d8jA17 LEU 38 H 0.02 0.55 -0.01 -0.55 8.37 8.38 1d8jA17 LEU 38 HA -0.02 -0.01 0.23 -0.75 4.35 3.80 1d8jA17 LEU 38 HB2 0.01 0.07 0.09 -0.04 1.64 1.76 1d8jA17 LEU 38 HB3 0.03 -0.10 -0.64 -0.04 1.64 0.89 1d8jA17 LEU 38 HG 0.03 0.20 -0.06 -0.04 1.64 1.77 1d8jA17 LEU 38 HD13 0.03 0.02 0.01 -0.04 0.93 0.96 1d8jA17 LEU 38 HD23 0.07 0.00 -0.06 -0.04 0.89 0.86 1d8jA17 ASP 39 H -0.04 0.64 -0.16 -0.55 8.40 8.30 1d8jA17 ASP 39 HA -0.06 -0.08 0.30 -0.75 4.63 4.03 1d8jA17 ASP 39 HB2 -0.03 0.18 0.11 -0.04 2.71 2.92 1d8jA17 ASP 39 HB3 -0.05 0.03 -0.02 -0.04 2.70 2.62 1d8jA17 GLU 40 H -0.19 0.35 -0.11 -0.55 8.60 8.11 1d8jA17 GLU 40 HA -0.20 0.02 0.38 -0.75 4.29 3.74 1d8jA17 GLU 40 HB2 -0.48 0.13 0.17 -0.04 2.09 1.86 1d8jA17 GLU 40 HB3 -0.96 0.01 -0.03 -0.04 1.99 0.96 1d8jA17 GLU 40 HG2 0.13 0.02 0.03 -0.04 2.34 2.47 1d8jA17 GLU 40 HG3 -0.07 -0.01 0.06 -0.04 2.34 2.28 1d8jA17 THR 41 H -0.57 0.44 -0.17 -0.55 8.28 7.43 1d8jA17 THR 41 HA -0.45 0.05 0.41 -0.75 4.39 3.65 1d8jA17 THR 41 HB -0.62 -0.08 -0.06 -0.04 4.32 3.52 1d8jA17 THR 41 HG23 -0.10 -0.01 -0.07 -0.04 1.22 1.00 1d8jA17 GLN 42 H -0.31 0.41 -0.64 -0.55 8.47 7.39 1d8jA17 GLN 42 HA -0.12 0.01 0.32 -0.75 4.36 3.82 1d8jA17 GLN 42 HB2 -0.10 0.09 0.28 -0.04 2.15 2.38 1d8jA17 GLN 42 HB3 -0.05 -0.11 0.17 -0.04 2.02 1.99 1d8jA17 GLN 42 HG2 -0.13 0.10 -0.06 -0.04 2.40 2.27 1d8jA17 GLN 42 HG3 -0.19 0.07 -0.57 -0.04 2.39 1.65 1d8jA17 GLN 42 HE21 -0.03 0.04 -0.00 -0.04 6.97 6.94 1d8jA17 GLN 42 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.58 1d8jA17 HIS 43 H -0.15 0.65 -0.13 -0.55 8.41 8.24 1d8jA17 HIS 43 HA -0.01 0.17 0.68 -0.75 4.63 4.72 1d8jA17 HIS 43 HB2 -0.02 0.01 -0.02 -0.04 3.26 3.19 1d8jA17 HIS 43 HB3 0.00 -0.12 0.07 -0.04 3.20 3.12 1d8jA17 HIS 43 HD2 -0.01 -0.04 -0.10 -0.04 6.97 6.78 1d8jA17 HIS 43 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 1d8jA17 LEU 44 H 0.02 0.21 -0.24 -0.55 8.37 7.81 1d8jA17 LEU 44 HA 0.03 0.07 0.38 -0.75 4.35 4.07 1d8jA17 LEU 44 HB2 -0.00 0.04 0.03 -0.04 1.64 1.67 1d8jA17 LEU 44 HB3 0.01 0.05 -0.06 -0.04 1.64 1.61 1d8jA17 LEU 44 HG -0.00 -0.04 -0.03 -0.04 1.64 1.53 1d8jA17 LEU 44 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.88 1d8jA17 LEU 44 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1d8jA17 ASP 45 H 0.04 0.11 -0.20 -0.55 8.40 7.80 1d8jA17 ASP 45 HA 0.03 0.17 0.51 -0.75 4.63 4.59 1d8jA17 ASP 45 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 1d8jA17 ASP 45 HB3 0.03 0.01 0.05 -0.04 2.70 2.75 1d8jA17 ILE 46 H 0.05 0.39 -1.02 -0.55 8.25 7.11 1d8jA17 ILE 46 HA 0.03 0.01 0.43 -0.75 4.18 3.90 1d8jA17 ILE 46 HB 0.07 0.12 0.04 -0.04 1.89 2.08 1d8jA17 ILE 46 HG12 0.04 -0.00 -0.02 -0.04 1.49 1.46 1d8jA17 ILE 46 HG13 -0.02 -0.04 0.06 -0.04 1.21 1.17 1d8jA17 ILE 46 HG23 0.05 0.01 -0.08 -0.04 0.93 0.86 1d8jA17 ILE 46 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1d8jA17 GLY 47 H 0.05 0.09 0.15 -0.55 8.43 8.17 1d8jA17 GLY 47 HA2 0.04 0.12 0.41 -0.51 4.01 4.07 1d8jA17 GLY 47 HA3 0.08 -0.01 0.36 -0.51 4.01 3.93 1d8jA17 LEU 48 H 0.04 0.21 0.20 -0.55 8.37 8.27 1d8jA17 LEU 48 HA 0.05 0.13 0.37 -0.75 4.35 4.14 1d8jA17 LEU 48 HB2 0.03 0.09 0.15 -0.04 1.64 1.86 1d8jA17 LEU 48 HB3 0.03 -0.02 0.11 -0.04 1.64 1.71 1d8jA17 LEU 48 HG 0.04 -0.03 -0.14 -0.04 1.64 1.47 1d8jA17 LEU 48 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1d8jA17 LEU 48 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 1d8jA17 LYS 49 H 0.06 0.07 -0.27 -0.55 8.42 7.72 1d8jA17 LYS 49 HA 0.07 0.11 0.36 -0.75 4.32 4.11 1d8jA17 LYS 49 HB2 0.11 -0.07 0.03 -0.04 1.87 1.89 1d8jA17 LYS 49 HB3 0.07 0.08 -0.02 -0.04 1.79 1.88 1d8jA17 LYS 49 HG2 0.04 0.07 0.02 -0.04 1.46 1.54 1d8jA17 LYS 49 HG3 0.04 -0.08 0.05 -0.04 1.46 1.43 1d8jA17 LYS 49 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1d8jA17 LYS 49 HD3 0.01 0.05 -0.00 -0.04 1.68 1.70 1d8jA17 LYS 49 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1d8jA17 LYS 49 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1d8jA17 GLN 50 H 0.10 0.16 -0.29 -0.55 8.47 7.89 1d8jA17 GLN 50 HA 0.29 0.06 0.44 -0.75 4.36 4.40 1d8jA17 GLN 50 HB2 0.07 0.15 0.09 -0.04 2.15 2.41 1d8jA17 GLN 50 HB3 0.12 0.00 -0.01 -0.04 2.02 2.09 1d8jA17 GLN 50 HG2 -0.33 0.03 0.00 -0.04 2.40 2.06 1d8jA17 GLN 50 HG3 0.09 -0.05 0.02 -0.04 2.39 2.41 1d8jA17 GLN 50 HE21 0.13 -0.05 0.12 -0.04 6.97 7.12 1d8jA17 GLN 50 HE22 0.07 0.03 0.08 -0.04 7.69 7.83 1d8jA17 LYS 51 H 0.08 0.54 -0.11 -0.55 8.42 8.37 1d8jA17 LYS 51 HA 0.02 0.01 0.30 -0.75 4.32 3.89 1d8jA17 LYS 51 HB2 0.04 0.09 -0.03 -0.04 1.87 1.94 1d8jA17 LYS 51 HB3 0.04 0.06 0.08 -0.04 1.79 1.93 1d8jA17 LYS 51 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 1d8jA17 LYS 51 HG3 0.02 -0.04 0.02 -0.04 1.46 1.43 1d8jA17 LYS 51 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1d8jA17 LYS 51 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 1d8jA17 LYS 51 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1d8jA17 LYS 51 HE3 0.04 0.10 -0.04 -0.04 2.99 3.04 1d8jA17 GLN 52 H 0.08 0.62 -0.30 -0.55 8.47 8.33 1d8jA17 GLN 52 HA 0.04 0.05 0.43 -0.75 4.36 4.13 1d8jA17 GLN 52 HB2 0.06 0.00 0.06 -0.04 2.15 2.24 1d8jA17 GLN 52 HB3 0.10 0.06 0.13 -0.04 2.02 2.27 1d8jA17 GLN 52 HG2 0.08 0.01 -0.26 -0.04 2.40 2.19 1d8jA17 GLN 52 HG3 0.05 -0.01 -0.02 -0.04 2.39 2.37 1d8jA17 GLN 52 HE21 0.05 0.02 -0.06 -0.04 6.97 6.95 1d8jA17 GLN 52 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1d8jA17 TRP 53 H 0.25 0.56 -0.00 -0.55 7.97 8.23 1d8jA17 TRP 53 HA -0.02 0.05 0.29 -0.75 4.62 4.19 1d8jA17 TRP 53 HB2 -0.03 0.02 0.12 -0.04 3.23 3.30 1d8jA17 TRP 53 HB3 -0.07 0.06 0.24 -0.04 3.23 3.42 1d8jA17 TRP 53 HD1 -0.01 0.06 -0.01 -0.04 7.22 7.22 1d8jA17 TRP 53 HE1 0.02 0.07 -0.06 -0.04 10.20 10.19 1d8jA17 TRP 53 HE3 -0.17 -0.01 0.04 -0.04 7.59 7.41 1d8jA17 TRP 53 HZ2 0.09 0.06 -0.06 -0.04 7.44 7.49 1d8jA17 TRP 53 HZ3 -0.22 -0.04 0.08 -0.04 7.13 6.91 1d8jA17 TRP 53 HH2 -0.01 0.10 -0.09 -0.04 7.19 7.15 1d8jA17 LEU 54 H -0.06 0.73 -0.31 -0.55 8.37 8.17 1d8jA17 LEU 54 HA -0.90 -0.13 0.45 -0.75 4.35 3.02 1d8jA17 LEU 54 HB2 -0.18 0.23 0.09 -0.04 1.64 1.74 1d8jA17 LEU 54 HB3 -0.36 -0.04 -0.00 -0.04 1.64 1.20 1d8jA17 LEU 54 HG -0.25 0.03 0.01 -0.04 1.64 1.40 1d8jA17 LEU 54 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1d8jA17 LEU 54 HD23 -0.47 -0.03 0.01 -0.04 0.89 0.35 1d8jA17 MET 55 H -0.13 0.45 -0.25 -0.55 8.47 7.99 1d8jA17 MET 55 HA -0.15 0.07 0.54 -0.75 4.52 4.22 1d8jA17 MET 55 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 1d8jA17 MET 55 HB3 0.09 -0.02 0.15 -0.04 2.03 2.20 1d8jA17 MET 55 HG2 0.02 -0.02 -0.01 -0.04 2.63 2.58 1d8jA17 MET 55 HG3 -0.05 0.12 0.06 -0.04 2.56 2.65 1d8jA17 MET 55 HE3 0.04 0.02 -0.03 -0.04 2.10 2.09 1d8jA17 THR 56 H -0.12 0.25 -0.45 -0.55 8.28 7.41 1d8jA17 THR 56 HA 0.01 0.19 0.78 -0.75 4.39 4.62 1d8jA17 THR 56 HB 0.05 -0.03 0.13 -0.04 4.32 4.43 1d8jA17 THR 56 HG23 0.04 0.01 -0.20 -0.04 1.22 1.02 1d8jA17 GLU 57 H -0.20 0.07 -0.21 -0.55 8.60 7.71 1d8jA17 GLU 57 HA -0.00 0.12 0.47 -0.75 4.29 4.13 1d8jA17 GLU 57 HB2 0.18 0.15 -0.08 -0.04 2.09 2.30 1d8jA17 GLU 57 HB3 -0.12 -0.01 0.05 -0.04 1.99 1.87 1d8jA17 GLU 57 HG2 0.50 -0.05 -0.04 -0.04 2.34 2.71 1d8jA17 GLU 57 HG3 0.20 -0.01 -0.27 -0.04 2.34 2.23 1d8jA17 ALA 58 H -0.83 0.33 0.12 -0.55 8.40 7.48 1d8jA17 ALA 58 HA -0.23 0.11 0.27 -0.75 4.34 3.74 1d8jA17 ALA 58 HB3 -1.03 -0.02 0.12 -0.04 1.41 0.44 1d8jA17 LEU 59 H -0.51 0.26 0.18 -0.55 8.37 7.76 1d8jA17 LEU 59 HA -0.21 0.02 0.28 -0.75 4.35 3.68 1d8jA17 LEU 59 HB2 -1.06 0.15 0.01 -0.04 1.64 0.71 1d8jA17 LEU 59 HB3 -0.72 -0.00 0.02 -0.04 1.64 0.89 1d8jA17 LEU 59 HG -0.51 -0.07 0.13 -0.04 1.64 1.15 1d8jA17 LEU 59 HD13 -0.52 -0.01 -0.07 -0.04 0.93 0.29 1d8jA17 LEU 59 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.55 1d8jA17 VAL 60 H -0.19 -0.05 -0.88 -0.55 8.24 6.57 1d8jA17 VAL 60 HA 0.14 0.05 0.32 -0.75 4.13 3.88 1d8jA17 VAL 60 HB -0.04 0.07 -0.23 -0.04 2.12 1.89 1d8jA17 VAL 60 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 1d8jA17 VAL 60 HG23 0.02 -0.03 -0.35 -0.04 0.95 0.55 1d8jA17 ASN 61 H -0.06 0.51 -0.20 -0.55 8.53 8.23 1d8jA17 ASN 61 HA -0.01 0.16 0.63 -0.75 4.76 4.78 1d8jA17 ASN 61 HB2 0.00 -0.06 0.15 -0.04 2.88 2.93 1d8jA17 ASN 61 HB3 0.00 0.02 -0.12 -0.04 2.79 2.65 1d8jA17 ASN 61 HD21 0.01 -0.05 0.10 -0.04 7.03 7.06 1d8jA17 ASN 61 HD22 0.03 -0.11 -0.02 -0.04 7.74 7.60 1d8jA17 ASN 62 H -0.04 0.21 -0.09 -0.55 8.53 8.06 1d8jA17 ASN 62 HA -0.03 0.16 0.89 -0.75 4.76 5.03 1d8jA17 ASN 62 HB2 -0.08 0.05 -0.06 -0.04 2.88 2.74 1d8jA17 ASN 62 HB3 -0.07 -0.03 -0.01 -0.04 2.79 2.64 1d8jA17 ASN 62 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.96 1d8jA17 ASN 62 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.64 1d8jA17 PRO 63 HA -0.04 0.12 0.33 -0.51 4.44 4.34 1d8jA17 PRO 63 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 1d8jA17 PRO 63 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 1d8jA17 PRO 63 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1d8jA17 PRO 63 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 1d8jA17 PRO 63 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 1d8jA17 PRO 63 HD3 -0.01 0.27 0.24 -0.04 3.65 4.11 1d8jA17 LYS 64 H -0.07 0.04 -0.20 -0.55 8.42 7.64 1d8jA17 LYS 64 HA -0.28 0.21 0.50 -0.75 4.32 3.99 1d8jA17 LYS 64 HB2 -0.03 -0.06 0.01 -0.04 1.87 1.75 1d8jA17 LYS 64 HB3 -0.09 0.02 0.14 -0.04 1.79 1.82 1d8jA17 LYS 64 HG2 -0.10 0.09 -0.03 -0.04 1.46 1.37 1d8jA17 LYS 64 HG3 -0.05 -0.07 -0.02 -0.04 1.46 1.28 1d8jA17 LYS 64 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1d8jA17 LYS 64 HD3 0.09 0.02 -0.02 -0.04 1.68 1.73 1d8jA17 LYS 64 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.94 1d8jA17 LYS 64 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1d8jA17 ILE 65 H -0.10 0.53 -0.60 -0.55 8.25 7.53 1d8jA17 ILE 65 HA -0.10 0.15 1.04 -0.75 4.18 4.51 1d8jA17 ILE 65 HB -0.05 0.03 0.03 -0.04 1.89 1.86 1d8jA17 ILE 65 HG12 -0.05 -0.18 -0.43 -0.04 1.49 0.79 1d8jA17 ILE 65 HG13 -0.08 -0.09 -0.14 -0.04 1.21 0.86 1d8jA17 ILE 65 HG23 0.03 0.01 -0.01 -0.04 0.93 0.92 1d8jA17 ILE 65 HD13 0.01 0.03 -0.13 -0.04 0.88 0.75 1d8jA17 GLU 66 H -0.01 0.73 0.35 -0.55 8.60 9.12 1d8jA17 GLU 66 HA -0.01 0.16 0.81 -0.75 4.29 4.49 1d8jA17 GLU 66 HB2 -0.05 0.01 -0.22 -0.04 2.09 1.78 1d8jA17 GLU 66 HB3 -0.01 -0.05 -0.13 -0.04 1.99 1.76 1d8jA17 GLU 66 HG2 0.02 -0.04 -0.08 -0.04 2.34 2.20 1d8jA17 GLU 66 HG3 -0.00 0.03 -0.08 -0.04 2.34 2.24 1d8jA17 VAL 67 H 0.00 0.19 0.14 -0.55 8.24 8.02 1d8jA17 VAL 67 HA -0.07 0.24 0.87 -0.75 4.13 4.42 1d8jA17 VAL 67 HB -0.02 -0.05 0.17 -0.04 2.12 2.18 1d8jA17 VAL 67 HG13 -0.17 -0.00 -0.12 -0.04 0.97 0.64 1d8jA17 VAL 67 HG23 0.11 0.03 -0.00 -0.04 0.95 1.04 1d8jA17 ILE 68 H -0.12 0.50 0.05 -0.55 8.25 8.12 1d8jA17 ILE 68 HA -0.05 0.12 0.82 -0.75 4.18 4.32 1d8jA17 ILE 68 HB -0.03 0.00 -0.07 -0.04 1.89 1.75 1d8jA17 ILE 68 HG12 0.00 -0.00 -0.10 -0.04 1.49 1.35 1d8jA17 ILE 68 HG13 -0.01 0.16 -0.21 -0.04 1.21 1.11 1d8jA17 ILE 68 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1d8jA17 ILE 68 HD13 0.01 0.01 -0.41 -0.04 0.88 0.45 1d8jA17 ASP 69 H -0.05 0.21 0.11 -0.55 8.40 8.12 1d8jA17 ASP 69 HA -0.05 0.06 0.32 -0.75 4.63 4.21 1d8jA17 ASP 69 HB2 -0.05 0.13 -0.17 -0.04 2.71 2.58 1d8jA17 ASP 69 HB3 -0.04 0.01 0.18 -0.04 2.70 2.81 1d8jA17 GLY 70 H -0.12 0.07 -0.47 -0.55 8.43 7.37 1d8jA17 GLY 70 HA2 -0.16 0.02 0.26 -0.51 4.01 3.62 1d8jA17 GLY 70 HA3 -0.12 0.07 0.47 -0.51 4.01 3.93 1d8jA17 LYS 71 H -0.18 0.36 -0.68 -0.55 8.42 7.37 1d8jA17 LYS 71 HA -0.34 0.01 0.59 -0.75 4.32 3.82 1d8jA17 LYS 71 HB2 -0.11 0.01 -0.13 -0.04 1.87 1.60 1d8jA17 LYS 71 HB3 -0.08 -0.10 -0.37 -0.04 1.79 1.20 1d8jA17 LYS 71 HG2 -0.09 0.17 -0.06 -0.04 1.46 1.44 1d8jA17 LYS 71 HG3 -0.06 -0.05 -0.14 -0.04 1.46 1.17 1d8jA17 LYS 71 HD2 -0.06 -0.15 -0.11 -0.04 1.69 1.33 1d8jA17 LYS 71 HD3 -0.10 -0.01 -0.24 -0.04 1.68 1.28 1d8jA17 LYS 71 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.82 1d8jA17 LYS 71 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.85 1d8jA17 TYR 72 H -0.02 0.66 0.29 -0.55 8.29 8.68 1d8jA17 TYR 72 HA -0.03 0.25 1.04 -0.75 4.56 5.06 1d8jA17 TYR 72 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.04 1d8jA17 TYR 72 HB3 -0.04 0.03 0.01 -0.04 2.98 2.95 1d8jA17 TYR 72 HD2 -0.04 0.05 -0.11 -0.04 7.15 7.01 1d8jA17 TYR 72 HE2 -0.04 -0.05 -0.16 -0.04 6.85 6.56 1d8jA17 ALA 73 H 0.08 0.73 0.39 -0.55 8.40 9.05 1d8jA17 ALA 73 HA 0.05 0.14 0.87 -0.75 4.34 4.64 1d8jA17 ALA 73 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 1d8jA17 PHE 74 H 0.15 0.20 0.11 -0.55 8.34 8.26 1d8jA17 PHE 74 HA -0.12 0.16 0.71 -0.75 4.62 4.62 1d8jA17 PHE 74 HB2 -0.15 -0.09 -0.07 -0.04 3.15 2.80 1d8jA17 PHE 74 HB3 -0.22 0.02 0.09 -0.04 3.06 2.91 1d8jA17 PHE 74 HD2 -0.78 -0.04 -0.13 -0.04 7.28 6.29 1d8jA17 PHE 74 HE2 -0.19 -0.12 -0.08 -0.04 7.38 6.95 1d8jA17 PHE 74 HZ -0.12 -0.09 -0.03 -0.04 7.32 7.04 1d8jA17 LYS 75 H -0.55 0.50 -0.01 -0.55 8.42 7.80 1d8jA17 LYS 75 HA -0.28 0.05 0.37 -0.75 4.32 3.70 1d8jA17 LYS 75 HB2 -0.21 -0.00 -0.39 -0.04 1.87 1.22 1d8jA17 LYS 75 HB3 -0.41 -0.04 -0.02 -0.04 1.79 1.27 1d8jA17 LYS 75 HG2 -0.28 0.18 -0.18 -0.04 1.46 1.14 1d8jA17 LYS 75 HG3 -0.02 -0.09 -0.07 -0.04 1.46 1.23 1d8jA17 LYS 75 HD2 -0.18 0.07 0.03 -0.04 1.69 1.57 1d8jA17 LYS 75 HD3 -0.04 -0.07 -0.05 -0.04 1.68 1.48 1d8jA17 LYS 75 HE2 -0.02 -0.10 0.05 -0.04 2.99 2.88 1d8jA17 LYS 75 HE3 0.04 -0.12 -0.00 -0.04 2.99 2.87 1d8jA17 PRO 76 HA -0.26 0.11 0.41 -0.51 4.44 4.19 1d8jA17 PRO 76 HB2 -0.12 -0.28 0.02 -0.04 2.28 1.85 1d8jA17 PRO 76 HB3 0.24 0.10 0.07 -0.04 2.02 2.39 1d8jA17 PRO 76 HG2 0.10 -0.03 0.01 -0.04 2.03 2.07 1d8jA17 PRO 76 HG3 0.22 0.10 0.05 -0.04 2.03 2.36 1d8jA17 PRO 76 HD2 -0.09 0.05 0.16 -0.04 3.68 3.75 1d8jA17 PRO 76 HD3 -0.16 0.42 0.31 -0.04 3.65 4.18 1d8jA17 LYS 77 H -0.18 0.14 0.14 -0.55 8.42 7.96 1d8jA17 LYS 77 HA -0.43 0.23 0.60 -0.75 4.32 3.96 1d8jA17 LYS 77 HB2 -0.06 -0.06 0.08 -0.04 1.87 1.79 1d8jA17 LYS 77 HB3 -0.07 0.02 0.10 -0.04 1.79 1.80 1d8jA17 LYS 77 HG2 -0.13 0.09 -0.03 -0.04 1.46 1.34 1d8jA17 LYS 77 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 1d8jA17 LYS 77 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1d8jA17 LYS 77 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1d8jA17 LYS 77 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1d8jA17 LYS 77 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1d8jA17 TYR 78 H -0.26 0.05 -0.18 -0.55 8.29 7.35 1d8jA17 TYR 78 HA 0.03 0.04 0.22 -0.75 4.56 4.10 1d8jA17 TYR 78 HB2 0.00 0.16 0.16 -0.04 3.06 3.34 1d8jA17 TYR 78 HB3 0.01 -0.05 0.11 -0.04 2.98 3.01 1d8jA17 TYR 78 HD2 -0.00 0.02 -0.13 -0.04 7.15 6.99 1d8jA17 TYR 78 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.69 1d8jA17 ASN 79 H 0.02 0.01 -0.59 -0.55 8.53 7.42 1d8jA17 ASN 79 HA 0.06 0.10 0.54 -0.75 4.76 4.71 1d8jA17 ASN 79 HB2 0.03 0.06 -0.02 -0.04 2.88 2.91 1d8jA17 ASN 79 HB3 0.03 0.01 0.11 -0.04 2.79 2.89 1d8jA17 ASN 79 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 1d8jA17 ASN 79 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 1d8jA17 VAL 80 H 0.07 0.50 -0.26 -0.55 8.24 8.00 1d8jA17 VAL 80 HA 0.04 0.11 0.40 -0.75 4.13 3.93 1d8jA17 VAL 80 HB 0.07 -0.03 -0.01 -0.04 2.12 2.10 1d8jA17 VAL 80 HG13 0.04 0.00 -0.03 -0.04 0.97 0.95 1d8jA17 VAL 80 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 1d8jA17 ARG 81 H 0.04 0.02 -0.16 -0.55 8.46 7.80 1d8jA17 ARG 81 HA 0.02 0.02 0.11 -0.75 4.34 3.75 1d8jA17 ARG 81 HB2 0.02 0.05 -0.45 -0.04 1.90 1.48 1d8jA17 ARG 81 HB3 0.02 0.14 0.23 -0.04 1.80 2.14 1d8jA17 ARG 81 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.59 1d8jA17 ARG 81 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 1d8jA17 ARG 81 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1d8jA17 ARG 81 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18