============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 6 0.900 22.183 4.196 2.535 -99.200 -91.000 TYR 19 0.840 8.713 20.125 -8.258 -99.200 -91.000 PHE 21 1.000 16.663 14.250 -5.612 -99.200 -91.000 HIS 24 0.900 17.840 20.289 -10.973 -99.200 -91.000 TYR 28 0.840 18.933 11.044 -11.469 -99.200 -91.000 TRP 35 1.040 16.458 1.833 1.489 -99.200 -91.000 TRP6 35 1.020 17.626 1.017 3.419 -99.200 -91.000 HIS 36 0.900 13.671 3.002 8.929 -99.200 -91.000 TRP 37 1.040 18.692 0.861 8.284 -99.200 -91.000 TRP6 37 1.020 19.956 -0.970 7.389 -99.200 -91.000 HIS 40 0.900 11.457 -9.024 15.608 -99.200 -91.000 HIS 44 0.900 7.728 10.396 12.661 -99.200 -91.000 TYR 53 0.840 25.247 10.201 -7.011 -99.200 -91.000 TRP 57 1.040 34.348 16.258 -10.936 -99.200 -91.000 TRP6 57 1.020 35.342 16.681 -13.077 -99.200 -91.000 PHE 62 1.000 21.787 14.700 -5.569 -99.200 -91.000 PHE 78 1.000 34.076 3.211 -4.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8pA17 MET 1 HA -0.12 -0.06 0.19 -0.75 4.52 3.77 1r8pA17 MET 1 HB2 -0.10 -0.04 -0.03 -0.04 2.15 1.94 1r8pA17 MET 1 HB3 -0.67 -0.00 0.12 -0.04 2.03 1.43 1r8pA17 MET 1 HG2 -0.07 -0.01 0.01 -0.04 2.63 2.52 1r8pA17 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.56 1r8pA17 MET 1 HE3 0.13 0.01 -0.14 -0.04 2.10 2.06 1r8pA17 THR 2 H -0.50 0.32 0.23 -0.55 8.28 7.78 1r8pA17 THR 2 HA -0.13 0.25 0.95 -0.75 4.39 4.71 1r8pA17 THR 2 HB -0.17 -0.07 0.13 -0.04 4.32 4.17 1r8pA17 THR 2 HG23 -0.04 0.09 -0.02 -0.04 1.22 1.21 1r8pA17 PRO 3 HA 0.21 0.16 0.66 -0.51 4.44 4.96 1r8pA17 PRO 3 HB2 0.13 0.06 0.03 -0.04 2.28 2.46 1r8pA17 PRO 3 HB3 0.37 0.01 0.08 -0.04 2.02 2.44 1r8pA17 PRO 3 HG2 0.17 -0.04 -0.10 -0.04 2.03 2.02 1r8pA17 PRO 3 HG3 0.17 -0.13 -0.45 -0.04 2.03 1.58 1r8pA17 PRO 3 HD2 0.06 0.50 0.17 -0.04 3.68 4.37 1r8pA17 PRO 3 HD3 0.07 0.17 -0.00 -0.04 3.65 3.85 1r8pA17 ILE 4 H 0.15 0.31 0.26 -0.55 8.25 8.42 1r8pA17 ILE 4 HA 0.16 0.25 0.90 -0.75 4.18 4.74 1r8pA17 ILE 4 HB 0.05 -0.04 -0.11 -0.04 1.89 1.75 1r8pA17 ILE 4 HG12 0.09 0.02 -0.32 -0.04 1.49 1.24 1r8pA17 ILE 4 HG13 0.06 -0.04 -0.28 -0.04 1.21 0.90 1r8pA17 ILE 4 HG23 0.01 0.04 -0.24 -0.04 0.93 0.70 1r8pA17 ILE 4 HD13 -0.00 -0.01 -0.35 -0.04 0.88 0.48 1r8pA17 VAL 5 H 0.16 0.33 0.25 -0.55 8.24 8.43 1r8pA17 VAL 5 HA 0.08 0.25 0.82 -0.75 4.13 4.53 1r8pA17 VAL 5 HB 0.09 -0.00 0.11 -0.04 2.12 2.28 1r8pA17 VAL 5 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1r8pA17 VAL 5 HG23 -0.12 0.05 -0.09 -0.04 0.95 0.75 1r8pA17 HIS 6 H 0.19 0.14 0.11 -0.55 8.41 8.31 1r8pA17 HIS 6 HA 0.10 0.16 0.88 -0.75 4.63 5.02 1r8pA17 HIS 6 HB2 0.12 -0.07 0.02 -0.04 3.26 3.29 1r8pA17 HIS 6 HB3 0.11 0.06 -0.14 -0.04 3.20 3.19 1r8pA17 HIS 6 HD2 0.18 0.01 -0.16 -0.04 6.97 6.95 1r8pA17 HIS 6 HE1 0.63 0.00 -0.12 -0.04 7.75 8.22 1r8pA17 LEU 7 H -0.01 0.33 0.25 -0.55 8.37 8.39 1r8pA17 LEU 7 HA 0.07 0.47 0.99 -0.75 4.35 5.12 1r8pA17 LEU 7 HB2 0.09 0.02 -0.01 -0.04 1.64 1.70 1r8pA17 LEU 7 HB3 0.10 -0.00 -0.14 -0.04 1.64 1.56 1r8pA17 LEU 7 HG -0.02 -0.03 0.37 -0.04 1.64 1.92 1r8pA17 LEU 7 HD13 0.02 -0.00 -0.29 -0.04 0.93 0.62 1r8pA17 LEU 7 HD23 0.10 0.03 -0.06 -0.04 0.89 0.91 1r8pA17 LYS 8 H 0.02 0.31 0.27 -0.55 8.42 8.47 1r8pA17 LYS 8 HA -0.09 0.21 1.01 -0.75 4.32 4.70 1r8pA17 LYS 8 HB2 -0.04 0.01 -0.10 -0.04 1.87 1.70 1r8pA17 LYS 8 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1r8pA17 LYS 8 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1r8pA17 LYS 8 HG3 -0.02 0.05 -0.26 -0.04 1.46 1.19 1r8pA17 LYS 8 HD2 -0.09 0.19 0.28 -0.04 1.69 2.03 1r8pA17 LYS 8 HD3 0.00 -0.05 0.00 -0.04 1.68 1.60 1r8pA17 LYS 8 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.83 1r8pA17 LYS 8 HE3 -0.09 -0.04 0.04 -0.04 2.99 2.87 1r8pA17 GLY 9 H -0.08 0.37 0.28 -0.55 8.43 8.45 1r8pA17 GLY 9 HA2 -0.04 0.05 0.33 -0.51 4.01 3.84 1r8pA17 GLY 9 HA3 -0.03 0.11 0.45 -0.51 4.01 4.03 1r8pA17 ASP 10 H -0.05 0.12 0.11 -0.55 8.40 8.04 1r8pA17 ASP 10 HA -0.15 0.07 0.46 -0.75 4.63 4.25 1r8pA17 ASP 10 HB2 -0.04 0.08 0.16 -0.04 2.71 2.86 1r8pA17 ASP 10 HB3 -0.03 -0.17 0.03 -0.04 2.70 2.49 1r8pA17 ALA 11 H -0.09 0.17 0.16 -0.55 8.40 8.09 1r8pA17 ALA 11 HA -0.06 0.14 0.32 -0.75 4.34 3.99 1r8pA17 ALA 11 HB3 -0.04 0.04 0.10 -0.04 1.41 1.48 1r8pA17 ASN 12 H -0.02 0.10 -0.13 -0.55 8.53 7.94 1r8pA17 ASN 12 HA -0.02 0.08 0.35 -0.75 4.76 4.42 1r8pA17 ASN 12 HB2 -0.01 -0.07 0.04 -0.04 2.88 2.80 1r8pA17 ASN 12 HB3 -0.02 0.07 -0.00 -0.04 2.79 2.80 1r8pA17 ASN 12 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 1r8pA17 ASN 12 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1r8pA17 THR 13 H -0.03 0.07 -0.44 -0.55 8.28 7.34 1r8pA17 THR 13 HA -0.03 0.02 0.33 -0.75 4.39 3.95 1r8pA17 THR 13 HB -0.03 0.29 -0.03 -0.04 4.32 4.51 1r8pA17 THR 13 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1r8pA17 LEU 14 H -0.03 0.55 -0.61 -0.55 8.37 7.73 1r8pA17 LEU 14 HA -0.01 0.05 0.51 -0.75 4.35 4.14 1r8pA17 LEU 14 HB2 -0.03 0.25 0.16 -0.04 1.64 1.98 1r8pA17 LEU 14 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.48 1r8pA17 LEU 14 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 1r8pA17 LEU 14 HD13 -0.07 0.00 -0.26 -0.04 0.93 0.56 1r8pA17 LEU 14 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 1r8pA17 LYS 15 H -0.03 0.39 -0.01 -0.55 8.42 8.20 1r8pA17 LYS 15 HA -0.03 0.02 0.36 -0.75 4.32 3.92 1r8pA17 LYS 15 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.92 1r8pA17 LYS 15 HB3 -0.04 0.05 0.07 -0.04 1.79 1.83 1r8pA17 LYS 15 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 1r8pA17 LYS 15 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.43 1r8pA17 LYS 15 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1r8pA17 LYS 15 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1r8pA17 LYS 15 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1r8pA17 LYS 15 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1r8pA17 CYS 16 H -0.06 0.29 -0.33 -0.55 8.50 7.86 1r8pA17 CYS 16 HA -0.08 0.06 0.40 -0.75 4.58 4.20 1r8pA17 CYS 16 HB2 -0.06 0.04 0.08 -0.04 2.97 3.00 1r8pA17 CYS 16 HB3 -0.07 0.06 -0.03 -0.04 2.97 2.89 1r8pA17 LEU 17 H -0.11 0.29 -0.16 -0.55 8.37 7.85 1r8pA17 LEU 17 HA -0.29 0.06 0.36 -0.75 4.35 3.73 1r8pA17 LEU 17 HB2 -0.16 0.04 0.16 -0.04 1.64 1.63 1r8pA17 LEU 17 HB3 -0.25 -0.02 -0.01 -0.04 1.64 1.33 1r8pA17 LEU 17 HG -0.05 0.06 0.16 -0.04 1.64 1.77 1r8pA17 LEU 17 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.93 1r8pA17 LEU 17 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1r8pA17 ARG 18 H -0.28 0.53 -0.13 -0.55 8.46 8.02 1r8pA17 ARG 18 HA -0.44 -0.03 0.33 -0.75 4.34 3.44 1r8pA17 ARG 18 HB2 -0.08 0.11 0.10 -0.04 1.90 1.99 1r8pA17 ARG 18 HB3 -0.07 0.13 0.01 -0.04 1.80 1.83 1r8pA17 ARG 18 HG2 -0.03 -0.04 -0.05 -0.04 1.67 1.51 1r8pA17 ARG 18 HG3 0.02 -0.02 0.02 -0.04 1.67 1.66 1r8pA17 ARG 18 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 1r8pA17 ARG 18 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1r8pA17 TYR 19 H -0.08 0.35 -0.72 -0.55 8.29 7.28 1r8pA17 TYR 19 HA -0.10 -0.03 0.38 -0.75 4.56 4.06 1r8pA17 TYR 19 HB2 -0.11 0.02 0.14 -0.04 3.06 3.08 1r8pA17 TYR 19 HB3 -0.15 0.28 0.12 -0.04 2.98 3.19 1r8pA17 TYR 19 HD2 -0.08 0.02 -0.06 -0.04 7.15 6.99 1r8pA17 TYR 19 HE2 -0.03 -0.02 0.02 -0.04 6.85 6.77 1r8pA17 ARG 20 H -0.36 0.95 -0.34 -0.55 8.46 8.16 1r8pA17 ARG 20 HA -0.30 0.10 0.78 -0.75 4.34 4.17 1r8pA17 ARG 20 HB2 -0.32 0.22 0.22 -0.04 1.90 1.98 1r8pA17 ARG 20 HB3 -0.12 -0.04 -0.04 -0.04 1.80 1.56 1r8pA17 ARG 20 HG2 -0.11 0.00 -0.01 -0.04 1.67 1.51 1r8pA17 ARG 20 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.56 1r8pA17 ARG 20 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.17 1r8pA17 ARG 20 HD3 -0.20 -0.01 0.03 -0.04 3.22 3.00 1r8pA17 PHE 21 H -0.42 0.33 0.01 -0.55 8.34 7.70 1r8pA17 PHE 21 HA 0.20 0.06 0.29 -0.75 4.62 4.42 1r8pA17 PHE 21 HB2 -0.04 0.08 0.07 -0.04 3.15 3.21 1r8pA17 PHE 21 HB3 -0.12 -0.03 -0.05 -0.04 3.06 2.82 1r8pA17 PHE 21 HD2 0.05 -0.01 -0.20 -0.04 7.28 7.08 1r8pA17 PHE 21 HE2 0.07 0.01 -0.13 -0.04 7.38 7.29 1r8pA17 PHE 21 HZ 0.28 0.03 -0.13 -0.04 7.32 7.46 1r8pA17 LYS 22 H 0.01 0.40 -0.26 -0.55 8.42 8.01 1r8pA17 LYS 22 HA 0.11 0.03 0.34 -0.75 4.32 4.05 1r8pA17 LYS 22 HB2 -0.15 0.06 0.03 -0.04 1.87 1.76 1r8pA17 LYS 22 HB3 -0.06 -0.01 -0.03 -0.04 1.79 1.65 1r8pA17 LYS 22 HG2 0.01 0.02 0.04 -0.04 1.46 1.48 1r8pA17 LYS 22 HG3 -0.06 -0.01 -0.02 -0.04 1.46 1.34 1r8pA17 LYS 22 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1r8pA17 LYS 22 HD3 0.05 0.00 -0.00 -0.04 1.68 1.68 1r8pA17 LYS 22 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1r8pA17 LYS 22 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1r8pA17 LYS 23 H -0.10 0.19 -0.34 -0.55 8.42 7.62 1r8pA17 LYS 23 HA 0.03 0.06 0.47 -0.75 4.32 4.12 1r8pA17 LYS 23 HB2 -0.14 0.11 0.12 -0.04 1.87 1.91 1r8pA17 LYS 23 HB3 0.09 -0.03 0.05 -0.04 1.79 1.86 1r8pA17 LYS 23 HG2 -0.25 -0.06 0.02 -0.04 1.46 1.13 1r8pA17 LYS 23 HG3 -0.24 0.05 0.08 -0.04 1.46 1.30 1r8pA17 LYS 23 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1r8pA17 LYS 23 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1r8pA17 LYS 23 HE2 -0.28 0.04 0.02 -0.04 2.99 2.73 1r8pA17 LYS 23 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 1r8pA17 HIS 24 H 0.16 0.42 -0.31 -0.55 8.41 8.14 1r8pA17 HIS 24 HA 0.05 0.13 0.61 -0.75 4.63 4.66 1r8pA17 HIS 24 HB2 0.24 0.09 0.08 -0.04 3.26 3.63 1r8pA17 HIS 24 HB3 0.12 -0.10 0.13 -0.04 3.20 3.31 1r8pA17 HIS 24 HD2 0.05 -0.03 -0.08 -0.04 6.97 6.86 1r8pA17 HIS 24 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 1r8pA17 CYS 25 H 0.16 0.31 -0.86 -0.55 8.50 7.56 1r8pA17 CYS 25 HA 0.05 0.00 0.33 -0.75 4.58 4.22 1r8pA17 CYS 25 HB2 0.03 -0.08 0.21 -0.04 2.97 3.08 1r8pA17 CYS 25 HB3 0.17 0.14 0.15 -0.04 2.97 3.39 1r8pA17 THR 26 H -0.07 1.14 -0.14 -0.55 8.28 8.66 1r8pA17 THR 26 HA -0.20 0.15 0.71 -0.75 4.39 4.29 1r8pA17 THR 26 HB -0.09 -0.04 0.14 -0.04 4.32 4.28 1r8pA17 THR 26 HG23 -0.06 0.02 -0.35 -0.04 1.22 0.79 1r8pA17 LEU 27 H -0.37 0.04 0.19 -0.55 8.37 7.68 1r8pA17 LEU 27 HA -0.01 0.13 0.74 -0.75 4.35 4.46 1r8pA17 LEU 27 HB2 0.23 0.07 0.03 -0.04 1.64 1.93 1r8pA17 LEU 27 HB3 0.27 -0.06 0.10 -0.04 1.64 1.90 1r8pA17 LEU 27 HG -0.01 0.01 -0.76 -0.04 1.64 0.84 1r8pA17 LEU 27 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1r8pA17 LEU 27 HD23 -0.01 0.01 0.10 -0.04 0.89 0.94 1r8pA17 TYR 28 H -0.70 0.02 0.15 -0.55 8.29 7.21 1r8pA17 TYR 28 HA -0.62 0.19 0.88 -0.75 4.56 4.25 1r8pA17 TYR 28 HB2 -0.56 -0.04 -0.02 -0.04 3.06 2.39 1r8pA17 TYR 28 HB3 -0.37 0.05 -0.15 -0.04 2.98 2.47 1r8pA17 TYR 28 HD2 -0.07 -0.01 -0.48 -0.04 7.15 6.55 1r8pA17 TYR 28 HE2 0.03 0.19 -0.16 -0.04 6.85 6.88 1r8pA17 THR 29 H -0.37 0.39 0.26 -0.55 8.28 8.00 1r8pA17 THR 29 HA -0.07 0.18 0.79 -0.75 4.39 4.54 1r8pA17 THR 29 HB -0.14 0.32 0.00 -0.04 4.32 4.47 1r8pA17 THR 29 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 1r8pA17 ALA 30 H -0.12 0.18 0.13 -0.55 8.40 8.04 1r8pA17 ALA 30 HA 0.01 0.13 0.57 -0.75 4.34 4.29 1r8pA17 ALA 30 HB3 -0.04 0.02 -0.13 -0.04 1.41 1.22 1r8pA17 VAL 31 H -0.13 0.19 0.03 -0.55 8.24 7.78 1r8pA17 VAL 31 HA -0.18 0.12 0.73 -0.75 4.13 4.05 1r8pA17 VAL 31 HB -0.43 -0.03 0.02 -0.04 2.12 1.65 1r8pA17 VAL 31 HG13 -0.13 -0.00 0.09 -0.04 0.97 0.89 1r8pA17 VAL 31 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.80 1r8pA17 SER 32 H -0.03 0.40 0.28 -0.55 8.46 8.56 1r8pA17 SER 32 HA -0.01 -0.02 0.38 -0.75 4.49 4.08 1r8pA17 SER 32 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 1r8pA17 SER 32 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 1r8pA17 SER 33 H 0.01 0.03 0.15 -0.55 8.46 8.11 1r8pA17 SER 33 HA 0.03 0.04 0.39 -0.75 4.49 4.21 1r8pA17 SER 33 HB2 0.02 0.01 0.13 -0.04 3.95 4.06 1r8pA17 SER 33 HB3 0.02 -0.06 0.14 -0.04 3.93 3.99 1r8pA17 THR 34 H 0.05 0.05 0.17 -0.55 8.28 7.99 1r8pA17 THR 34 HA 0.03 0.18 0.54 -0.75 4.39 4.38 1r8pA17 THR 34 HB 0.01 -0.04 0.16 -0.04 4.32 4.41 1r8pA17 THR 34 HG23 -0.06 -0.00 -0.09 -0.04 1.22 1.03 1r8pA17 TRP 35 H -0.25 0.98 0.53 -0.55 7.97 8.69 1r8pA17 TRP 35 HA -0.06 0.14 0.72 -0.75 4.62 4.66 1r8pA17 TRP 35 HB2 -0.15 -0.05 0.11 -0.04 3.23 3.09 1r8pA17 TRP 35 HB3 -0.11 0.08 -0.32 -0.04 3.23 2.84 1r8pA17 TRP 35 HD1 -0.12 0.33 0.06 -0.04 7.22 7.45 1r8pA17 TRP 35 HE1 -0.21 -0.11 -0.14 -0.04 10.20 9.69 1r8pA17 TRP 35 HE3 -0.47 0.16 -0.11 -0.04 7.59 7.13 1r8pA17 TRP 35 HZ2 -0.26 -0.02 -0.15 -0.04 7.44 6.97 1r8pA17 TRP 35 HZ3 -2.12 -0.01 -0.33 -0.04 7.13 4.63 1r8pA17 TRP 35 HH2 -1.22 -0.00 -0.13 -0.04 7.19 5.80 1r8pA17 HIS 36 H 0.31 0.28 0.16 -0.55 8.41 8.62 1r8pA17 HIS 36 HA -1.07 0.08 0.48 -0.75 4.63 3.37 1r8pA17 HIS 36 HB2 -0.29 -0.00 -0.48 -0.04 3.26 2.44 1r8pA17 HIS 36 HB3 -0.09 0.07 -0.31 -0.04 3.20 2.83 1r8pA17 HIS 36 HD2 -0.16 -0.00 -0.03 -0.04 6.97 6.73 1r8pA17 HIS 36 HE1 0.09 -0.02 0.13 -0.04 7.75 7.91 1r8pA17 TRP 37 H -1.51 0.11 0.08 -0.55 7.97 6.11 1r8pA17 TRP 37 HA 0.06 0.06 0.56 -0.75 4.62 4.55 1r8pA17 TRP 37 HB2 -0.53 -0.01 0.15 -0.04 3.23 2.79 1r8pA17 TRP 37 HB3 -0.10 0.07 0.00 -0.04 3.23 3.15 1r8pA17 TRP 37 HD1 -0.34 -0.01 0.02 -0.04 7.22 6.85 1r8pA17 TRP 37 HE1 0.03 0.01 -0.06 -0.04 10.20 10.13 1r8pA17 TRP 37 HE3 0.10 0.04 0.02 -0.04 7.59 7.70 1r8pA17 TRP 37 HZ2 0.37 -0.00 -0.07 -0.04 7.44 7.71 1r8pA17 TRP 37 HZ3 0.07 0.01 -0.02 -0.04 7.13 7.15 1r8pA17 TRP 37 HH2 0.13 0.00 -0.04 -0.04 7.19 7.24 1r8pA17 THR 38 H 0.22 0.14 0.22 -0.55 8.28 8.30 1r8pA17 THR 38 HA 0.17 0.17 0.80 -0.75 4.39 4.78 1r8pA17 THR 38 HB 0.12 0.04 -0.01 -0.04 4.32 4.42 1r8pA17 THR 38 HG23 0.07 -0.02 0.01 -0.04 1.22 1.24 1r8pA17 GLY 39 H 0.06 0.29 0.12 -0.55 8.43 8.35 1r8pA17 GLY 39 HA2 -0.11 0.09 0.41 -0.51 4.01 3.90 1r8pA17 GLY 39 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 1r8pA17 HIS 40 H -0.11 0.16 0.12 -0.55 8.41 8.04 1r8pA17 HIS 40 HA 0.04 0.08 0.41 -0.75 4.63 4.41 1r8pA17 HIS 40 HB2 0.03 -0.01 0.11 -0.04 3.26 3.35 1r8pA17 HIS 40 HB3 0.03 0.04 0.07 -0.04 3.20 3.29 1r8pA17 HIS 40 HD2 0.03 0.03 0.02 -0.04 6.97 7.00 1r8pA17 HIS 40 HE1 0.03 0.02 0.02 -0.04 7.75 7.77 1r8pA17 ASN 41 H 0.11 0.02 -0.36 -0.55 8.53 7.75 1r8pA17 ASN 41 HA 0.08 0.20 0.91 -0.75 4.76 5.19 1r8pA17 ASN 41 HB2 0.07 -0.03 0.13 -0.04 2.88 3.01 1r8pA17 ASN 41 HB3 0.06 0.05 0.03 -0.04 2.79 2.88 1r8pA17 ASN 41 HD21 0.05 0.05 -0.04 -0.04 7.03 7.05 1r8pA17 ASN 41 HD22 0.05 -0.02 -0.11 -0.04 7.74 7.63 1r8pA17 VAL 42 H 0.07 0.19 0.03 -0.55 8.24 7.98 1r8pA17 VAL 42 HA 0.11 0.17 0.82 -0.75 4.13 4.48 1r8pA17 VAL 42 HB 0.11 0.09 0.11 -0.04 2.12 2.39 1r8pA17 VAL 42 HG13 0.12 0.09 -0.12 -0.04 0.97 1.02 1r8pA17 VAL 42 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 1r8pA17 LYS 43 H 0.08 0.24 0.12 -0.55 8.42 8.31 1r8pA17 LYS 43 HA 0.06 0.20 0.82 -0.75 4.32 4.64 1r8pA17 LYS 43 HB2 0.05 -0.11 0.14 -0.04 1.87 1.91 1r8pA17 LYS 43 HB3 0.05 0.07 -0.16 -0.04 1.79 1.71 1r8pA17 LYS 43 HG2 0.07 0.07 0.03 -0.04 1.46 1.59 1r8pA17 LYS 43 HG3 0.01 -0.18 -0.20 -0.04 1.46 1.05 1r8pA17 LYS 43 HD2 0.03 -0.06 0.00 -0.04 1.69 1.63 1r8pA17 LYS 43 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 1r8pA17 LYS 43 HE2 0.12 0.07 0.01 -0.04 2.99 3.15 1r8pA17 LYS 43 HE3 0.06 -0.04 -0.00 -0.04 2.99 2.96 1r8pA17 HIS 44 H 0.12 0.12 0.12 -0.55 8.41 8.22 1r8pA17 HIS 44 HA -0.03 0.07 0.34 -0.75 4.63 4.26 1r8pA17 HIS 44 HB2 -0.02 0.04 0.14 -0.04 3.26 3.39 1r8pA17 HIS 44 HB3 -0.02 -0.08 0.17 -0.04 3.20 3.23 1r8pA17 HIS 44 HD2 -0.04 0.05 0.04 -0.04 6.97 6.97 1r8pA17 HIS 44 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 1r8pA17 LYS 45 H -0.08 0.01 -0.12 -0.55 8.42 7.67 1r8pA17 LYS 45 HA -0.40 -0.07 0.34 -0.75 4.32 3.44 1r8pA17 LYS 45 HB2 -0.07 -0.03 0.10 -0.04 1.87 1.83 1r8pA17 LYS 45 HB3 -0.10 0.04 -0.00 -0.04 1.79 1.68 1r8pA17 LYS 45 HG2 -0.18 -0.00 -0.01 -0.04 1.46 1.22 1r8pA17 LYS 45 HG3 -0.15 -0.06 0.04 -0.04 1.46 1.25 1r8pA17 LYS 45 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1r8pA17 LYS 45 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 1r8pA17 LYS 45 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1r8pA17 LYS 45 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 1r8pA17 SER 46 H -0.36 0.04 0.15 -0.55 8.46 7.74 1r8pA17 SER 46 HA -2.08 0.05 0.54 -0.75 4.49 2.25 1r8pA17 SER 46 HB2 -0.28 0.26 -0.44 -0.04 3.95 3.45 1r8pA17 SER 46 HB3 -0.21 -0.06 0.18 -0.04 3.93 3.80 1r8pA17 ALA 47 H -0.32 0.15 0.01 -0.55 8.40 7.69 1r8pA17 ALA 47 HA -0.16 0.09 0.43 -0.75 4.34 3.95 1r8pA17 ALA 47 HB3 -0.14 -0.04 -0.10 -0.04 1.41 1.10 1r8pA17 ILE 48 H -0.41 0.65 0.38 -0.55 8.25 8.32 1r8pA17 ILE 48 HA -0.28 0.19 0.94 -0.75 4.18 4.28 1r8pA17 ILE 48 HB -1.35 0.09 0.10 -0.04 1.89 0.68 1r8pA17 ILE 48 HG12 -0.22 0.06 0.13 -0.04 1.49 1.42 1r8pA17 ILE 48 HG13 -0.21 -0.23 -0.59 -0.04 1.21 0.15 1r8pA17 ILE 48 HG23 -0.67 0.06 -0.06 -0.04 0.93 0.22 1r8pA17 ILE 48 HD13 -0.26 -0.04 -0.05 -0.04 0.88 0.49 1r8pA17 VAL 49 H -0.22 0.41 0.26 -0.55 8.24 8.15 1r8pA17 VAL 49 HA 0.02 0.20 0.90 -0.75 4.13 4.49 1r8pA17 VAL 49 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 1r8pA17 VAL 49 HG13 0.05 0.04 -0.12 -0.04 0.97 0.90 1r8pA17 VAL 49 HG23 -0.03 -0.05 -0.38 -0.04 0.95 0.45 1r8pA17 THR 50 H 0.26 0.19 0.12 -0.55 8.28 8.30 1r8pA17 THR 50 HA 0.30 0.21 0.82 -0.75 4.39 4.96 1r8pA17 THR 50 HB 0.23 -0.02 0.08 -0.04 4.32 4.56 1r8pA17 THR 50 HG23 0.26 -0.02 -0.09 -0.04 1.22 1.32 1r8pA17 LEU 51 H 0.17 0.41 0.30 -0.55 8.37 8.71 1r8pA17 LEU 51 HA -0.09 0.20 1.02 -0.75 4.35 4.73 1r8pA17 LEU 51 HB2 0.04 0.09 0.12 -0.04 1.64 1.84 1r8pA17 LEU 51 HB3 -0.09 -0.02 -0.03 -0.04 1.64 1.46 1r8pA17 LEU 51 HG -0.14 0.17 -0.23 -0.04 1.64 1.40 1r8pA17 LEU 51 HD13 -0.17 0.01 -0.17 -0.04 0.93 0.56 1r8pA17 LEU 51 HD23 -0.59 -0.02 -0.09 -0.04 0.89 0.14 1r8pA17 THR 52 H -0.11 0.36 0.26 -0.55 8.28 8.24 1r8pA17 THR 52 HA 0.14 0.24 0.93 -0.75 4.39 4.93 1r8pA17 THR 52 HB -0.03 0.02 -0.05 -0.04 4.32 4.22 1r8pA17 THR 52 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1r8pA17 TYR 53 H 0.25 0.60 0.25 -0.55 8.29 8.84 1r8pA17 TYR 53 HA -0.01 0.06 0.92 -0.75 4.56 4.78 1r8pA17 TYR 53 HB2 0.02 0.04 0.02 -0.04 3.06 3.11 1r8pA17 TYR 53 HB3 0.02 -0.05 0.07 -0.04 2.98 2.98 1r8pA17 TYR 53 HD2 -0.02 0.02 -0.25 -0.04 7.15 6.87 1r8pA17 TYR 53 HE2 -0.14 0.09 -0.08 -0.04 6.85 6.68 1r8pA17 ASP 54 H 0.08 0.16 0.10 -0.55 8.40 8.19 1r8pA17 ASP 54 HA 0.03 0.16 0.58 -0.75 4.63 4.65 1r8pA17 ASP 54 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1r8pA17 ASP 54 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 1r8pA17 SER 55 H 0.16 0.07 -0.22 -0.55 8.46 7.93 1r8pA17 SER 55 HA 0.13 0.24 0.57 -0.75 4.49 4.67 1r8pA17 SER 55 HB2 0.12 -0.05 -0.20 -0.04 3.95 3.78 1r8pA17 SER 55 HB3 0.20 -0.19 0.02 -0.04 3.93 3.91 1r8pA17 GLU 56 H 0.16 0.25 0.16 -0.55 8.60 8.62 1r8pA17 GLU 56 HA 0.10 0.12 0.48 -0.75 4.29 4.24 1r8pA17 GLU 56 HB2 0.11 -0.02 0.20 -0.04 2.09 2.34 1r8pA17 GLU 56 HB3 0.08 0.05 0.03 -0.04 1.99 2.10 1r8pA17 GLU 56 HG2 0.13 0.02 0.07 -0.04 2.34 2.52 1r8pA17 GLU 56 HG3 0.20 0.03 0.05 -0.04 2.34 2.59 1r8pA17 TRP 57 H 0.30 0.10 -0.04 -0.55 7.97 7.78 1r8pA17 TRP 57 HA 0.02 0.10 0.36 -0.75 4.62 4.34 1r8pA17 TRP 57 HB2 0.03 0.01 0.13 -0.04 3.23 3.36 1r8pA17 TRP 57 HB3 0.03 -0.03 0.06 -0.04 3.23 3.24 1r8pA17 TRP 57 HD1 0.02 -0.03 0.09 -0.04 7.22 7.26 1r8pA17 TRP 57 HE1 0.01 0.03 -0.03 -0.04 10.20 10.18 1r8pA17 TRP 57 HE3 0.02 -0.02 -0.00 -0.04 7.59 7.55 1r8pA17 TRP 57 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1r8pA17 TRP 57 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.11 1r8pA17 TRP 57 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1r8pA17 GLN 58 H 0.20 0.05 -0.29 -0.55 8.47 7.89 1r8pA17 GLN 58 HA -0.05 0.07 0.37 -0.75 4.36 4.00 1r8pA17 GLN 58 HB2 0.05 -0.04 0.06 -0.04 2.15 2.17 1r8pA17 GLN 58 HB3 0.18 0.02 0.02 -0.04 2.02 2.20 1r8pA17 GLN 58 HG2 0.18 0.18 0.05 -0.04 2.40 2.77 1r8pA17 GLN 58 HG3 -0.01 0.02 0.07 -0.04 2.39 2.43 1r8pA17 GLN 58 HE21 -0.04 0.01 -0.25 -0.04 6.97 6.65 1r8pA17 GLN 58 HE22 -0.07 0.02 -0.32 -0.04 7.69 7.28 1r8pA17 ARG 59 H 0.08 0.22 -0.48 -0.55 8.46 7.73 1r8pA17 ARG 59 HA -0.73 0.02 0.39 -0.75 4.34 3.27 1r8pA17 ARG 59 HB2 -0.18 0.02 0.17 -0.04 1.90 1.88 1r8pA17 ARG 59 HB3 -0.06 0.17 0.26 -0.04 1.80 2.13 1r8pA17 ARG 59 HG2 -0.39 -0.02 -0.09 -0.04 1.67 1.12 1r8pA17 ARG 59 HG3 -0.58 -0.02 -0.05 -0.04 1.67 0.97 1r8pA17 ARG 59 HD2 -0.04 -0.00 0.04 -0.04 3.22 3.17 1r8pA17 ARG 59 HD3 -0.08 0.02 -0.02 -0.04 3.22 3.10 1r8pA17 ASP 60 H 0.07 0.46 -0.00 -0.55 8.40 8.38 1r8pA17 ASP 60 HA 0.06 0.01 0.37 -0.75 4.63 4.31 1r8pA17 ASP 60 HB2 0.10 -0.02 0.13 -0.04 2.71 2.88 1r8pA17 ASP 60 HB3 0.19 0.09 0.07 -0.04 2.70 3.01 1r8pA17 GLN 61 H 0.09 0.29 -0.57 -0.55 8.47 7.73 1r8pA17 GLN 61 HA 0.05 0.02 0.40 -0.75 4.36 4.08 1r8pA17 GLN 61 HB2 0.05 0.28 0.28 -0.04 2.15 2.71 1r8pA17 GLN 61 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.99 1r8pA17 GLN 61 HG2 -0.06 -0.04 -0.00 -0.04 2.40 2.26 1r8pA17 GLN 61 HG3 -0.05 0.29 0.03 -0.04 2.39 2.62 1r8pA17 GLN 61 HE21 -0.30 -0.01 -0.01 -0.04 6.97 6.62 1r8pA17 GLN 61 HE22 -0.15 0.02 0.00 -0.04 7.69 7.52 1r8pA17 PHE 62 H 0.26 0.53 0.06 -0.55 8.34 8.63 1r8pA17 PHE 62 HA 0.11 0.00 0.39 -0.75 4.62 4.36 1r8pA17 PHE 62 HB2 0.25 0.07 0.10 -0.04 3.15 3.53 1r8pA17 PHE 62 HB3 0.13 0.13 0.20 -0.04 3.06 3.48 1r8pA17 PHE 62 HD2 0.09 0.02 -0.24 -0.04 7.28 7.12 1r8pA17 PHE 62 HE2 -0.37 -0.00 -0.14 -0.04 7.38 6.83 1r8pA17 PHE 62 HZ -0.43 -0.02 -0.13 -0.04 7.32 6.70 1r8pA17 LEU 63 H 0.29 0.44 -0.20 -0.55 8.37 8.36 1r8pA17 LEU 63 HA 0.17 0.03 0.36 -0.75 4.35 4.16 1r8pA17 LEU 63 HB2 0.10 0.11 0.06 -0.04 1.64 1.88 1r8pA17 LEU 63 HB3 0.11 -0.03 0.07 -0.04 1.64 1.74 1r8pA17 LEU 63 HG 0.26 0.05 0.08 -0.04 1.64 1.99 1r8pA17 LEU 63 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 1r8pA17 LEU 63 HD23 0.21 -0.01 0.01 -0.04 0.89 1.05 1r8pA17 SER 64 H 0.05 0.33 -0.72 -0.55 8.46 7.57 1r8pA17 SER 64 HA 0.02 0.06 0.63 -0.75 4.49 4.45 1r8pA17 SER 64 HB2 0.04 -0.10 0.08 -0.04 3.95 3.93 1r8pA17 SER 64 HB3 0.04 0.22 0.24 -0.04 3.93 4.39 1r8pA17 GLN 65 H -0.06 0.36 -0.03 -0.55 8.47 8.19 1r8pA17 GLN 65 HA -0.01 0.08 0.68 -0.75 4.36 4.35 1r8pA17 GLN 65 HB2 -0.07 0.01 0.08 -0.04 2.15 2.13 1r8pA17 GLN 65 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 1r8pA17 GLN 65 HG2 -0.01 -0.02 -0.13 -0.04 2.40 2.20 1r8pA17 GLN 65 HG3 -0.01 -0.05 -0.12 -0.04 2.39 2.17 1r8pA17 GLN 65 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.82 1r8pA17 GLN 65 HE22 -0.06 -0.03 -0.03 -0.04 7.69 7.53 1r8pA17 VAL 66 H -0.25 0.57 -0.06 -0.55 8.24 7.95 1r8pA17 VAL 66 HA -0.06 0.05 0.67 -0.75 4.13 4.04 1r8pA17 VAL 66 HB -0.54 0.05 0.07 -0.04 2.12 1.65 1r8pA17 VAL 66 HG13 0.20 -0.02 -0.22 -0.04 0.97 0.90 1r8pA17 VAL 66 HG23 -1.33 -0.02 -0.14 -0.04 0.95 -0.59 1r8pA17 LYS 67 H 0.00 0.17 0.03 -0.55 8.42 8.07 1r8pA17 LYS 67 HA 0.01 0.06 0.28 -0.75 4.32 3.91 1r8pA17 LYS 67 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.80 1r8pA17 LYS 67 HB3 0.01 0.05 0.08 -0.04 1.79 1.88 1r8pA17 LYS 67 HG2 0.01 -0.05 0.13 -0.04 1.46 1.51 1r8pA17 LYS 67 HG3 0.01 -0.04 0.10 -0.04 1.46 1.48 1r8pA17 LYS 67 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 1r8pA17 LYS 67 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1r8pA17 LYS 67 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1r8pA17 LYS 67 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1r8pA17 ILE 68 H 0.03 0.22 0.23 -0.55 8.25 8.18 1r8pA17 ILE 68 HA 0.07 0.05 0.63 -0.75 4.18 4.18 1r8pA17 ILE 68 HB 0.06 -0.03 0.26 -0.04 1.89 2.14 1r8pA17 ILE 68 HG12 0.16 -0.08 -0.05 -0.04 1.49 1.47 1r8pA17 ILE 68 HG13 0.09 0.29 -0.02 -0.04 1.21 1.53 1r8pA17 ILE 68 HG23 0.07 -0.06 0.01 -0.04 0.93 0.91 1r8pA17 ILE 68 HD13 0.14 -0.02 0.03 -0.04 0.88 0.98 1r8pA17 PRO 69 HA 0.02 0.05 0.31 -0.51 4.44 4.30 1r8pA17 PRO 69 HB2 0.01 -0.19 0.08 -0.04 2.28 2.15 1r8pA17 PRO 69 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1r8pA17 PRO 69 HG2 0.02 -0.10 0.05 -0.04 2.03 1.96 1r8pA17 PRO 69 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1r8pA17 PRO 69 HD2 0.05 0.08 0.22 -0.04 3.68 3.99 1r8pA17 PRO 69 HD3 0.03 0.35 0.31 -0.04 3.65 4.30 1r8pA17 LYS 70 H 0.01 0.11 0.18 -0.55 8.42 8.17 1r8pA17 LYS 70 HA 0.02 0.18 0.41 -0.75 4.32 4.18 1r8pA17 LYS 70 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 1r8pA17 LYS 70 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1r8pA17 LYS 70 HG2 0.02 0.09 0.07 -0.04 1.46 1.60 1r8pA17 LYS 70 HG3 0.01 -0.03 0.09 -0.04 1.46 1.49 1r8pA17 LYS 70 HD2 0.01 0.01 0.04 -0.04 1.69 1.72 1r8pA17 LYS 70 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1r8pA17 LYS 70 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1r8pA17 LYS 70 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1r8pA17 THR 71 H 0.01 -0.07 -0.56 -0.55 8.28 7.12 1r8pA17 THR 71 HA 0.01 0.10 0.53 -0.75 4.39 4.27 1r8pA17 THR 71 HB -0.00 -0.06 0.09 -0.04 4.32 4.31 1r8pA17 THR 71 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 1r8pA17 ILE 72 H 0.02 0.27 -0.33 -0.55 8.25 7.67 1r8pA17 ILE 72 HA 0.02 0.41 0.86 -0.75 4.18 4.72 1r8pA17 ILE 72 HB 0.05 0.07 0.08 -0.04 1.89 2.06 1r8pA17 ILE 72 HG12 0.02 -0.18 -0.10 -0.04 1.49 1.19 1r8pA17 ILE 72 HG13 0.05 0.01 -0.05 -0.04 1.21 1.19 1r8pA17 ILE 72 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.79 1r8pA17 ILE 72 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 1r8pA17 THR 73 H 0.03 0.18 0.25 -0.55 8.28 8.19 1r8pA17 THR 73 HA 0.05 0.13 0.71 -0.75 4.39 4.51 1r8pA17 THR 73 HB 0.04 -0.07 0.12 -0.04 4.32 4.37 1r8pA17 THR 73 HG23 0.04 0.00 0.06 -0.04 1.22 1.29 1r8pA17 VAL 74 H 0.06 0.08 0.19 -0.55 8.24 8.02 1r8pA17 VAL 74 HA 0.09 0.20 0.70 -0.75 4.13 4.37 1r8pA17 VAL 74 HB 0.07 0.05 0.12 -0.04 2.12 2.31 1r8pA17 VAL 74 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.84 1r8pA17 VAL 74 HG23 0.08 0.02 0.09 -0.04 0.95 1.10 1r8pA17 SER 75 H 0.09 0.17 0.28 -0.55 8.46 8.45 1r8pA17 SER 75 HA 0.08 0.16 0.83 -0.75 4.49 4.80 1r8pA17 SER 75 HB2 0.19 0.27 0.17 -0.04 3.95 4.54 1r8pA17 SER 75 HB3 0.13 -0.07 -0.01 -0.04 3.93 3.94 1r8pA17 THR 76 H 0.05 0.22 0.19 -0.55 8.28 8.18 1r8pA17 THR 76 HA 0.04 0.25 1.04 -0.75 4.39 4.96 1r8pA17 THR 76 HB 0.01 0.02 0.06 -0.04 4.32 4.37 1r8pA17 THR 76 HG23 0.02 0.06 -0.23 -0.04 1.22 1.04 1r8pA17 GLY 77 H 0.08 0.33 0.28 -0.55 8.43 8.58 1r8pA17 GLY 77 HA2 0.06 0.10 0.47 -0.51 4.01 4.13 1r8pA17 GLY 77 HA3 0.06 0.02 0.31 -0.51 4.01 3.89 1r8pA17 PHE 78 H 0.17 0.24 0.17 -0.55 8.34 8.36 1r8pA17 PHE 78 HA 0.01 0.17 0.83 -0.75 4.62 4.87 1r8pA17 PHE 78 HB2 0.00 -0.08 -0.21 -0.04 3.15 2.82 1r8pA17 PHE 78 HB3 0.00 0.01 -0.06 -0.04 3.06 2.97 1r8pA17 PHE 78 HD2 0.01 0.12 0.14 -0.04 7.28 7.51 1r8pA17 PHE 78 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.25 1r8pA17 PHE 78 HZ 0.02 0.02 -0.14 -0.04 7.32 7.17 1r8pA17 MET 79 H -0.34 0.55 0.27 -0.55 8.47 8.41 1r8pA17 MET 79 HA -0.03 0.17 0.88 -0.75 4.52 4.78 1r8pA17 MET 79 HB2 -0.07 -0.00 -0.13 -0.04 2.15 1.91 1r8pA17 MET 79 HB3 -0.08 -0.02 -0.12 -0.04 2.03 1.77 1r8pA17 MET 79 HG2 -0.01 0.12 -0.10 -0.04 2.63 2.59 1r8pA17 MET 79 HG3 -0.03 -0.03 -0.12 -0.04 2.56 2.34 1r8pA17 MET 79 HE3 -0.05 -0.01 -0.11 -0.04 2.10 1.89 1r8pA17 SER 80 H -0.05 0.22 0.06 -0.55 8.46 8.14 1r8pA17 SER 80 HA -0.10 0.10 0.83 -0.75 4.49 4.57 1r8pA17 SER 80 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 1r8pA17 SER 80 HB3 -0.06 0.06 0.01 -0.04 3.93 3.91 1r8pA17 ILE 81 H -0.06 0.15 -0.02 -0.55 8.25 7.77 1r8pA17 ILE 81 HA -0.03 0.17 0.45 -0.75 4.18 4.01 1r8pA17 ILE 81 HB -0.04 0.03 0.07 -0.04 1.89 1.91 1r8pA17 ILE 81 HG12 -0.04 0.03 -0.11 -0.04 1.49 1.32 1r8pA17 ILE 81 HG13 -0.05 -0.05 -0.13 -0.04 1.21 0.93 1r8pA17 ILE 81 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 1r8pA17 ILE 81 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76