============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 5 0.840 -1.214 7.974 0.723 -99.200 -91.000 PHE 20 1.000 -0.708 3.305 -12.083 -99.200 -91.000 PHE 24 1.000 -5.025 -4.740 -13.546 -99.200 -91.000 PHE 27 1.000 2.847 -4.845 -17.188 -99.200 -91.000 PHE 74 1.000 -7.553 0.283 -12.862 -99.200 -91.000 PHE 77 1.000 -0.906 -1.180 -12.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6pA2 MET 1 HA 0.01 -0.09 0.23 -0.75 4.52 3.92 1r6pA2 MET 1 HB2 0.02 0.05 0.09 -0.04 2.15 2.27 1r6pA2 MET 1 HB3 0.03 -0.12 -0.03 -0.04 2.03 1.86 1r6pA2 MET 1 HG2 0.01 -0.03 0.04 -0.04 2.63 2.60 1r6pA2 MET 1 HG3 0.01 0.04 0.05 -0.04 2.56 2.62 1r6pA2 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1r6pA2 ASN 2 H 0.03 0.16 0.04 -0.55 8.53 8.21 1r6pA2 ASN 2 HA 0.21 0.20 0.84 -0.75 4.76 5.27 1r6pA2 ASN 2 HB2 -0.08 -0.06 0.19 -0.04 2.88 2.88 1r6pA2 ASN 2 HB3 -0.09 0.14 -0.06 -0.04 2.79 2.74 1r6pA2 ASN 2 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.95 1r6pA2 ASN 2 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.69 1r6pA2 ASP 3 H 0.06 0.23 -0.07 -0.55 8.40 8.08 1r6pA2 ASP 3 HA 0.05 0.12 0.45 -0.75 4.63 4.50 1r6pA2 ASP 3 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1r6pA2 ASP 3 HB3 0.02 0.06 -0.01 -0.04 2.70 2.73 1r6pA2 ILE 4 H 0.07 0.14 -0.21 -0.55 8.25 7.70 1r6pA2 ILE 4 HA -0.02 0.11 0.40 -0.75 4.18 3.91 1r6pA2 ILE 4 HB -0.13 0.09 -0.02 -0.04 1.89 1.79 1r6pA2 ILE 4 HG12 -0.04 0.08 -0.02 -0.04 1.49 1.47 1r6pA2 ILE 4 HG13 0.07 -0.25 -0.04 -0.04 1.21 0.95 1r6pA2 ILE 4 HG23 -0.02 0.03 -0.00 -0.04 0.93 0.89 1r6pA2 ILE 4 HD13 -0.70 0.03 -0.27 -0.04 0.88 -0.10 1r6pA2 TYR 5 H 0.24 0.16 -0.40 -0.55 8.29 7.73 1r6pA2 TYR 5 HA -0.02 0.07 0.38 -0.75 4.56 4.24 1r6pA2 TYR 5 HB2 -0.02 0.22 0.12 -0.04 3.06 3.35 1r6pA2 TYR 5 HB3 -0.03 0.01 -0.01 -0.04 2.98 2.92 1r6pA2 TYR 5 HD2 -0.02 -0.07 0.00 -0.04 7.15 7.02 1r6pA2 TYR 5 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.70 1r6pA2 LYS 6 H 0.11 0.24 -0.29 -0.55 8.42 7.92 1r6pA2 LYS 6 HA 0.03 0.10 0.57 -0.75 4.32 4.26 1r6pA2 LYS 6 HB2 0.04 0.06 0.13 -0.04 1.87 2.05 1r6pA2 LYS 6 HB3 0.02 0.01 0.01 -0.04 1.79 1.78 1r6pA2 LYS 6 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 1r6pA2 LYS 6 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 1r6pA2 LYS 6 HD2 0.09 -0.05 0.01 -0.04 1.69 1.69 1r6pA2 LYS 6 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 1r6pA2 LYS 6 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1r6pA2 LYS 6 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1r6pA2 ALA 7 H 0.01 0.34 -0.17 -0.55 8.40 8.04 1r6pA2 ALA 7 HA -0.00 0.08 0.46 -0.75 4.34 4.13 1r6pA2 ALA 7 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1r6pA2 ALA 8 H -0.03 0.51 -0.16 -0.55 8.40 8.17 1r6pA2 ALA 8 HA -0.03 0.10 0.40 -0.75 4.34 4.06 1r6pA2 ALA 8 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1r6pA2 VAL 9 H -0.02 0.31 -0.23 -0.55 8.24 7.76 1r6pA2 VAL 9 HA -0.04 0.01 0.42 -0.75 4.13 3.77 1r6pA2 VAL 9 HB -0.02 0.07 0.14 -0.04 2.12 2.27 1r6pA2 VAL 9 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1r6pA2 VAL 9 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.88 1r6pA2 GLU 10 H -0.01 0.18 -0.70 -0.55 8.60 7.53 1r6pA2 GLU 10 HA -0.00 0.05 0.55 -0.75 4.29 4.13 1r6pA2 GLU 10 HB2 -0.00 0.11 0.17 -0.04 2.09 2.33 1r6pA2 GLU 10 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.94 1r6pA2 GLU 10 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1r6pA2 GLU 10 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 1r6pA2 GLN 11 H -0.01 0.25 -0.43 -0.55 8.47 7.73 1r6pA2 GLN 11 HA -0.00 0.16 0.82 -0.75 4.36 4.59 1r6pA2 GLN 11 HB2 -0.01 -0.06 0.17 -0.04 2.15 2.21 1r6pA2 GLN 11 HB3 -0.01 -0.02 -0.06 -0.04 2.02 1.89 1r6pA2 GLN 11 HG2 -0.01 0.17 0.14 -0.04 2.40 2.65 1r6pA2 GLN 11 HG3 -0.01 -0.09 0.01 -0.04 2.39 2.26 1r6pA2 GLN 11 HE21 -0.02 -0.05 -0.40 -0.04 6.97 6.46 1r6pA2 GLN 11 HE22 -0.02 -0.08 -0.11 -0.04 7.69 7.44 1r6pA2 LEU 12 H -0.01 0.12 -0.25 -0.55 8.37 7.69 1r6pA2 LEU 12 HA -0.01 0.03 0.43 -0.75 4.35 4.05 1r6pA2 LEU 12 HB2 0.00 -0.09 0.09 -0.04 1.64 1.61 1r6pA2 LEU 12 HB3 -0.02 0.01 0.11 -0.04 1.64 1.70 1r6pA2 LEU 12 HG -0.02 0.33 0.10 -0.04 1.64 2.01 1r6pA2 LEU 12 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 1r6pA2 LEU 12 HD23 -0.02 -0.04 0.00 -0.04 0.89 0.79 1r6pA2 THR 13 H 0.01 0.05 0.20 -0.55 8.28 8.00 1r6pA2 THR 13 HA 0.01 0.30 0.80 -0.75 4.39 4.75 1r6pA2 THR 13 HB 0.02 -0.28 0.11 -0.04 4.32 4.13 1r6pA2 THR 13 HG23 0.01 0.07 0.06 -0.04 1.22 1.32 1r6pA2 ASP 14 H 0.02 0.24 0.19 -0.55 8.40 8.31 1r6pA2 ASP 14 HA 0.04 0.15 0.49 -0.75 4.63 4.55 1r6pA2 ASP 14 HB2 0.02 -0.00 0.15 -0.04 2.71 2.84 1r6pA2 ASP 14 HB3 0.03 0.04 0.04 -0.04 2.70 2.76 1r6pA2 GLU 15 H 0.03 0.10 -0.07 -0.55 8.60 8.10 1r6pA2 GLU 15 HA 0.03 0.13 0.43 -0.75 4.29 4.12 1r6pA2 GLU 15 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1r6pA2 GLU 15 HB3 0.01 0.09 0.01 -0.04 1.99 2.06 1r6pA2 GLU 15 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1r6pA2 GLU 15 HG3 0.02 -0.07 0.01 -0.04 2.34 2.25 1r6pA2 GLN 16 H 0.04 0.08 -0.52 -0.55 8.47 7.52 1r6pA2 GLN 16 HA 0.08 0.14 0.47 -0.75 4.36 4.29 1r6pA2 GLN 16 HB2 0.04 -0.12 0.18 -0.04 2.15 2.20 1r6pA2 GLN 16 HB3 0.05 0.08 0.01 -0.04 2.02 2.11 1r6pA2 GLN 16 HG2 0.09 0.03 0.05 -0.04 2.40 2.53 1r6pA2 GLN 16 HG3 0.05 0.02 0.04 -0.04 2.39 2.45 1r6pA2 GLN 16 HE21 -0.00 0.07 0.01 -0.04 6.97 7.00 1r6pA2 GLN 16 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1r6pA2 LYS 17 H 0.09 0.36 -0.10 -0.55 8.42 8.21 1r6pA2 LYS 17 HA 0.28 0.03 0.40 -0.75 4.32 4.28 1r6pA2 LYS 17 HB2 0.13 0.13 0.15 -0.04 1.87 2.24 1r6pA2 LYS 17 HB3 0.26 -0.02 0.02 -0.04 1.79 2.02 1r6pA2 LYS 17 HG2 0.08 0.13 0.09 -0.04 1.46 1.72 1r6pA2 LYS 17 HG3 0.11 0.02 0.02 -0.04 1.46 1.57 1r6pA2 LYS 17 HD2 0.30 -0.06 0.05 -0.04 1.69 1.94 1r6pA2 LYS 17 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1r6pA2 LYS 17 HE2 0.06 0.07 -0.02 -0.04 2.99 3.06 1r6pA2 LYS 17 HE3 0.17 -0.01 -0.00 -0.04 2.99 3.11 1r6pA2 ASN 18 H 0.11 0.40 -0.25 -0.55 8.53 8.25 1r6pA2 ASN 18 HA 0.11 0.00 0.40 -0.75 4.76 4.51 1r6pA2 ASN 18 HB2 0.05 0.06 0.11 -0.04 2.88 3.06 1r6pA2 ASN 18 HB3 0.04 0.02 -0.03 -0.04 2.79 2.78 1r6pA2 ASN 18 HD21 0.06 0.26 0.09 -0.04 7.03 7.39 1r6pA2 ASN 18 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 1r6pA2 GLU 19 H 0.10 0.29 -0.44 -0.55 8.60 8.00 1r6pA2 GLU 19 HA -0.03 0.03 0.39 -0.75 4.29 3.92 1r6pA2 GLU 19 HB2 0.01 0.14 0.24 -0.04 2.09 2.43 1r6pA2 GLU 19 HB3 0.04 0.06 0.19 -0.04 1.99 2.24 1r6pA2 GLU 19 HG2 -0.22 -0.01 -0.01 -0.04 2.34 2.05 1r6pA2 GLU 19 HG3 -0.31 -0.01 -0.05 -0.04 2.34 1.93 1r6pA2 PHE 20 H 0.29 0.40 -0.15 -0.55 8.34 8.33 1r6pA2 PHE 20 HA -0.09 0.14 0.64 -0.75 4.62 4.55 1r6pA2 PHE 20 HB2 0.01 0.08 0.08 -0.04 3.15 3.27 1r6pA2 PHE 20 HB3 -0.02 -0.09 -0.13 -0.04 3.06 2.78 1r6pA2 PHE 20 HD2 -1.73 -0.02 -0.03 -0.04 7.28 5.46 1r6pA2 PHE 20 HE2 -0.30 -0.04 -0.03 -0.04 7.38 6.97 1r6pA2 PHE 20 HZ -0.15 -0.00 -0.11 -0.04 7.32 7.02 1r6pA2 LYS 21 H 0.57 0.65 0.08 -0.55 8.42 9.17 1r6pA2 LYS 21 HA 0.23 -0.06 0.36 -0.75 4.32 4.09 1r6pA2 LYS 21 HB2 -0.03 0.13 0.14 -0.04 1.87 2.07 1r6pA2 LYS 21 HB3 0.06 -0.01 0.04 -0.04 1.79 1.84 1r6pA2 LYS 21 HG2 -0.20 0.01 -0.06 -0.04 1.46 1.17 1r6pA2 LYS 21 HG3 -0.13 -0.05 0.00 -0.04 1.46 1.24 1r6pA2 LYS 21 HD2 -1.04 -0.07 0.03 -0.04 1.69 0.57 1r6pA2 LYS 21 HD3 -2.02 0.01 0.03 -0.04 1.68 -0.34 1r6pA2 LYS 21 HE2 -0.41 0.02 -0.02 -0.04 2.99 2.54 1r6pA2 LYS 21 HE3 -0.31 0.02 -0.02 -0.04 2.99 2.64 1r6pA2 ALA 22 H 0.17 0.53 -0.43 -0.55 8.40 8.13 1r6pA2 ALA 22 HA 0.07 0.01 0.39 -0.75 4.34 4.06 1r6pA2 ALA 22 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1r6pA2 ALA 23 H 0.21 0.32 -0.15 -0.55 8.40 8.23 1r6pA2 ALA 23 HA -0.05 0.05 0.44 -0.75 4.34 4.03 1r6pA2 ALA 23 HB3 0.47 0.03 0.10 -0.04 1.41 1.97 1r6pA2 PHE 24 H 0.67 0.73 -0.19 -0.55 8.34 8.99 1r6pA2 PHE 24 HA 0.17 -0.06 0.32 -0.75 4.62 4.29 1r6pA2 PHE 24 HB2 0.71 0.07 -0.09 -0.04 3.15 3.80 1r6pA2 PHE 24 HB3 0.15 0.13 0.08 -0.04 3.06 3.38 1r6pA2 PHE 24 HD2 -0.04 0.06 -0.30 -0.04 7.28 6.96 1r6pA2 PHE 24 HE2 -0.01 0.01 -0.38 -0.04 7.38 6.96 1r6pA2 PHE 24 HZ 0.03 0.18 0.18 -0.04 7.32 7.66 1r6pA2 ASP 25 H 0.26 0.73 -0.18 -0.55 8.40 8.66 1r6pA2 ASP 25 HA 0.15 -0.00 0.33 -0.75 4.63 4.35 1r6pA2 ASP 25 HB2 0.07 0.20 0.19 -0.04 2.71 3.13 1r6pA2 ASP 25 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.61 1r6pA2 ILE 26 H -0.04 0.37 -0.25 -0.55 8.25 7.78 1r6pA2 ILE 26 HA -0.09 0.08 0.54 -0.75 4.18 3.96 1r6pA2 ILE 26 HB -0.26 -0.03 0.03 -0.04 1.89 1.59 1r6pA2 ILE 26 HG12 -0.23 0.10 0.28 -0.04 1.49 1.59 1r6pA2 ILE 26 HG13 -0.93 0.04 0.10 -0.04 1.21 0.37 1r6pA2 ILE 26 HG23 -0.10 0.02 0.03 -0.04 0.93 0.85 1r6pA2 ILE 26 HD13 -0.40 -0.02 0.00 -0.04 0.88 0.42 1r6pA2 PHE 27 H -0.18 0.68 -0.05 -0.55 8.34 8.24 1r6pA2 PHE 27 HA -0.07 0.06 0.48 -0.75 4.62 4.34 1r6pA2 PHE 27 HB2 -0.25 0.09 0.11 -0.04 3.15 3.06 1r6pA2 PHE 27 HB3 -0.20 -0.21 0.04 -0.04 3.06 2.65 1r6pA2 PHE 27 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.12 1r6pA2 PHE 27 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.38 1r6pA2 PHE 27 HZ 0.05 0.17 -0.36 -0.04 7.32 7.15 1r6pA2 ILE 28 H -0.08 0.59 -0.26 -0.55 8.25 7.95 1r6pA2 ILE 28 HA -0.08 0.10 0.59 -0.75 4.18 4.04 1r6pA2 ILE 28 HB -0.04 -0.20 0.01 -0.04 1.89 1.62 1r6pA2 ILE 28 HG12 0.24 -0.09 -0.21 -0.04 1.49 1.39 1r6pA2 ILE 28 HG13 0.03 0.21 -0.02 -0.04 1.21 1.39 1r6pA2 ILE 28 HG23 -0.71 0.04 -0.46 -0.04 0.93 -0.23 1r6pA2 ILE 28 HD13 0.08 -0.02 -0.24 -0.04 0.88 0.66 1r6pA2 GLN 29 H -0.02 0.20 -0.71 -0.55 8.47 7.39 1r6pA2 GLN 29 HA -0.00 0.04 0.40 -0.75 4.36 4.05 1r6pA2 GLN 29 HB2 -0.03 0.08 0.24 -0.04 2.15 2.40 1r6pA2 GLN 29 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1r6pA2 GLN 29 HG2 -0.01 -0.03 -0.19 -0.04 2.40 2.13 1r6pA2 GLN 29 HG3 -0.01 -0.02 0.08 -0.04 2.39 2.40 1r6pA2 GLN 29 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1r6pA2 GLN 29 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.58 1r6pA2 ASP 30 H -0.01 0.16 -0.37 -0.55 8.40 7.64 1r6pA2 ASP 30 HA -0.00 0.20 0.74 -0.75 4.63 4.81 1r6pA2 ASP 30 HB2 0.00 0.01 0.06 -0.04 2.71 2.75 1r6pA2 ASP 30 HB3 -0.00 -0.03 0.19 -0.04 2.70 2.81 1r6pA2 ALA 31 H -0.01 0.59 -0.52 -0.55 8.40 7.92 1r6pA2 ALA 31 HA -0.01 0.13 0.79 -0.75 4.34 4.50 1r6pA2 ALA 31 HB3 -0.02 -0.02 0.16 -0.04 1.41 1.48 1r6pA2 GLU 32 H -0.00 0.13 0.11 -0.55 8.60 8.29 1r6pA2 GLU 32 HA 0.01 0.27 0.83 -0.75 4.29 4.64 1r6pA2 GLU 32 HB2 0.00 0.02 0.19 -0.04 2.09 2.26 1r6pA2 GLU 32 HB3 0.00 0.07 -0.04 -0.04 1.99 1.98 1r6pA2 GLU 32 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1r6pA2 GLU 32 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.22 1r6pA2 ASP 33 H 0.02 -0.03 -0.15 -0.55 8.40 7.69 1r6pA2 ASP 33 HA 0.02 0.22 0.72 -0.75 4.63 4.83 1r6pA2 ASP 33 HB2 0.02 -0.12 0.00 -0.04 2.71 2.56 1r6pA2 ASP 33 HB3 0.03 0.02 -0.07 -0.04 2.70 2.64 1r6pA2 GLY 34 H 0.03 -0.08 0.14 -0.55 8.43 7.98 1r6pA2 GLY 34 HA2 0.13 0.10 0.25 -0.51 4.01 3.97 1r6pA2 GLY 34 HA3 0.11 0.23 0.89 -0.51 4.01 4.74 1r6pA2 CYS 35 H 0.01 0.04 0.18 -0.55 8.50 8.18 1r6pA2 CYS 35 HA 0.16 0.16 0.68 -0.75 4.58 4.83 1r6pA2 CYS 35 HB2 -0.01 -0.01 -0.17 -0.04 2.97 2.74 1r6pA2 CYS 35 HB3 0.03 -0.01 -0.42 -0.04 2.97 2.53 1r6pA2 ILE 36 H -0.48 0.51 0.17 -0.55 8.25 7.89 1r6pA2 ILE 36 HA -0.28 0.22 0.44 -0.75 4.18 3.80 1r6pA2 ILE 36 HB -0.38 0.02 0.00 -0.04 1.89 1.49 1r6pA2 ILE 36 HG12 -0.67 0.05 -0.11 -0.04 1.49 0.71 1r6pA2 ILE 36 HG13 -0.32 -0.29 -0.16 -0.04 1.21 0.40 1r6pA2 ILE 36 HG23 -1.14 0.05 -0.04 -0.04 0.93 -0.23 1r6pA2 ILE 36 HD13 -0.32 -0.03 -0.50 -0.04 0.88 -0.01 1r6pA2 SER 37 H -0.18 0.23 0.07 -0.55 8.46 8.04 1r6pA2 SER 37 HA -0.09 0.24 0.76 -0.75 4.49 4.65 1r6pA2 SER 37 HB2 -0.06 0.15 0.12 -0.04 3.95 4.11 1r6pA2 SER 37 HB3 -0.10 -0.04 0.19 -0.04 3.93 3.95 1r6pA2 THR 38 H -0.08 0.53 0.14 -0.55 8.28 8.32 1r6pA2 THR 38 HA -0.08 0.05 0.24 -0.75 4.39 3.85 1r6pA2 THR 38 HB -0.03 0.04 -0.09 -0.04 4.32 4.20 1r6pA2 THR 38 HG23 -0.03 -0.03 -0.35 -0.04 1.22 0.77 1r6pA2 LYS 39 H -0.05 0.16 -0.25 -0.55 8.42 7.72 1r6pA2 LYS 39 HA -0.03 0.10 0.40 -0.75 4.32 4.04 1r6pA2 LYS 39 HB2 -0.04 0.00 0.01 -0.04 1.87 1.80 1r6pA2 LYS 39 HB3 -0.02 0.04 0.05 -0.04 1.79 1.82 1r6pA2 LYS 39 HG2 -0.02 0.05 0.04 -0.04 1.46 1.48 1r6pA2 LYS 39 HG3 -0.03 -0.09 0.07 -0.04 1.46 1.37 1r6pA2 LYS 39 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1r6pA2 LYS 39 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 1r6pA2 LYS 39 HE2 -0.02 0.04 0.04 -0.04 2.99 3.01 1r6pA2 LYS 39 HE3 -0.02 -0.01 0.07 -0.04 2.99 2.98 1r6pA2 GLU 40 H -0.09 0.22 -0.45 -0.55 8.60 7.74 1r6pA2 GLU 40 HA -0.06 0.13 0.68 -0.75 4.29 4.28 1r6pA2 GLU 40 HB2 -0.14 0.06 0.13 -0.04 2.09 2.10 1r6pA2 GLU 40 HB3 -0.11 -0.03 0.20 -0.04 1.99 2.01 1r6pA2 GLU 40 HG2 -0.02 0.03 0.01 -0.04 2.34 2.33 1r6pA2 GLU 40 HG3 -0.04 -0.08 -0.10 -0.04 2.34 2.08 1r6pA2 LEU 41 H -0.09 0.48 -0.61 -0.55 8.37 7.61 1r6pA2 LEU 41 HA -0.18 0.03 0.33 -0.75 4.35 3.78 1r6pA2 LEU 41 HB2 -0.05 0.42 0.14 -0.04 1.64 2.12 1r6pA2 LEU 41 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.45 1r6pA2 LEU 41 HG 0.03 0.03 -0.04 -0.04 1.64 1.63 1r6pA2 LEU 41 HD13 0.11 -0.01 0.01 -0.04 0.93 0.99 1r6pA2 LEU 41 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 1r6pA2 GLY 42 H -0.05 0.20 -0.43 -0.55 8.43 7.60 1r6pA2 GLY 42 HA2 -0.00 0.07 0.33 -0.51 4.01 3.89 1r6pA2 GLY 42 HA3 -0.01 0.10 0.20 -0.51 4.01 3.79 1r6pA2 LYS 43 H -0.05 0.27 -0.24 -0.55 8.42 7.85 1r6pA2 LYS 43 HA 0.08 0.07 0.39 -0.75 4.32 4.10 1r6pA2 LYS 43 HB2 0.05 -0.04 0.14 -0.04 1.87 1.98 1r6pA2 LYS 43 HB3 0.06 0.06 0.01 -0.04 1.79 1.89 1r6pA2 LYS 43 HG2 0.35 0.01 0.01 -0.04 1.46 1.80 1r6pA2 LYS 43 HG3 0.21 0.01 0.12 -0.04 1.46 1.75 1r6pA2 LYS 43 HD2 0.08 0.00 0.03 -0.04 1.69 1.76 1r6pA2 LYS 43 HD3 0.08 -0.02 0.03 -0.04 1.68 1.73 1r6pA2 LYS 43 HE2 0.12 0.01 0.01 -0.04 2.99 3.09 1r6pA2 LYS 43 HE3 0.07 0.01 0.01 -0.04 2.99 3.04 1r6pA2 VAL 44 H -0.13 0.20 -0.52 -0.55 8.24 7.24 1r6pA2 VAL 44 HA 0.31 0.11 0.61 -0.75 4.13 4.41 1r6pA2 VAL 44 HB 0.09 0.07 0.06 -0.04 2.12 2.30 1r6pA2 VAL 44 HG13 0.56 -0.01 -0.02 -0.04 0.97 1.45 1r6pA2 VAL 44 HG23 -0.93 -0.01 -0.02 -0.04 0.95 -0.05 1r6pA2 MET 45 H 0.03 0.74 0.14 -0.55 8.47 8.84 1r6pA2 MET 45 HA 0.06 -0.01 0.40 -0.75 4.52 4.22 1r6pA2 MET 45 HB2 0.03 0.06 0.19 -0.04 2.15 2.38 1r6pA2 MET 45 HB3 0.03 0.01 -0.02 -0.04 2.03 2.01 1r6pA2 MET 45 HG2 0.06 -0.02 0.03 -0.04 2.63 2.65 1r6pA2 MET 45 HG3 0.03 -0.10 -0.16 -0.04 2.56 2.28 1r6pA2 MET 45 HE3 0.08 0.01 -0.06 -0.04 2.10 2.09 1r6pA2 ARG 46 H 0.05 0.44 -0.19 -0.55 8.46 8.21 1r6pA2 ARG 46 HA 0.03 0.11 0.36 -0.75 4.34 4.08 1r6pA2 ARG 46 HB2 0.06 0.07 0.04 -0.04 1.90 2.03 1r6pA2 ARG 46 HB3 0.03 -0.05 0.01 -0.04 1.80 1.75 1r6pA2 ARG 46 HG2 0.03 0.05 0.17 -0.04 1.67 1.88 1r6pA2 ARG 46 HG3 0.04 -0.03 0.01 -0.04 1.67 1.65 1r6pA2 ARG 46 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 1r6pA2 ARG 46 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1r6pA2 MET 47 H 0.08 0.21 -0.46 -0.55 8.47 7.75 1r6pA2 MET 47 HA 0.02 0.05 0.49 -0.75 4.52 4.33 1r6pA2 MET 47 HB2 0.11 0.12 0.17 -0.04 2.15 2.52 1r6pA2 MET 47 HB3 0.03 -0.05 0.08 -0.04 2.03 2.05 1r6pA2 MET 47 HG2 0.12 0.08 0.10 -0.04 2.63 2.88 1r6pA2 MET 47 HG3 0.15 -0.06 0.09 -0.04 2.56 2.71 1r6pA2 MET 47 HE3 0.04 -0.02 -0.04 -0.04 2.10 2.05 1r6pA2 LEU 48 H 0.02 0.35 -0.16 -0.55 8.37 8.03 1r6pA2 LEU 48 HA -0.13 0.01 0.45 -0.75 4.35 3.93 1r6pA2 LEU 48 HB2 0.01 0.03 0.20 -0.04 1.64 1.84 1r6pA2 LEU 48 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1r6pA2 LEU 48 HG -0.26 -0.02 -0.01 -0.04 1.64 1.31 1r6pA2 LEU 48 HD13 -0.18 -0.05 -0.12 -0.04 0.93 0.54 1r6pA2 LEU 48 HD23 0.17 -0.03 -0.10 -0.04 0.89 0.89 1r6pA2 GLY 49 H 0.00 0.32 -0.19 -0.55 8.43 8.01 1r6pA2 GLY 49 HA2 -0.00 0.04 0.19 -0.51 4.01 3.72 1r6pA2 GLY 49 HA3 -0.01 0.14 0.85 -0.51 4.01 4.49 1r6pA2 GLN 50 H 0.01 0.48 0.20 -0.55 8.47 8.62 1r6pA2 GLN 50 HA 0.01 0.08 0.57 -0.75 4.36 4.26 1r6pA2 GLN 50 HB2 0.02 -0.08 -0.06 -0.04 2.15 1.98 1r6pA2 GLN 50 HB3 0.02 0.15 -0.16 -0.04 2.02 1.98 1r6pA2 GLN 50 HG2 0.02 0.20 0.04 -0.04 2.40 2.63 1r6pA2 GLN 50 HG3 0.03 -0.10 -0.13 -0.04 2.39 2.15 1r6pA2 GLN 50 HE21 0.01 -0.07 -0.53 -0.04 6.97 6.34 1r6pA2 GLN 50 HE22 0.03 0.05 -0.21 -0.04 7.69 7.51 1r6pA2 ASN 51 H 0.01 0.16 -0.01 -0.55 8.53 8.15 1r6pA2 ASN 51 HA 0.02 0.20 0.89 -0.75 4.76 5.11 1r6pA2 ASN 51 HB2 0.01 0.02 0.14 -0.04 2.88 3.01 1r6pA2 ASN 51 HB3 0.01 0.03 -0.02 -0.04 2.79 2.78 1r6pA2 ASN 51 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 1r6pA2 ASN 51 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1r6pA2 PRO 52 HA 0.01 0.13 0.48 -0.51 4.44 4.55 1r6pA2 PRO 52 HB2 0.01 -0.14 0.15 -0.04 2.28 2.26 1r6pA2 PRO 52 HB3 0.01 0.07 0.03 -0.04 2.02 2.10 1r6pA2 PRO 52 HG2 0.01 -0.00 -0.08 -0.04 2.03 1.92 1r6pA2 PRO 52 HG3 0.02 0.07 -0.09 -0.04 2.03 2.00 1r6pA2 PRO 52 HD2 0.02 0.13 0.02 -0.04 3.68 3.80 1r6pA2 PRO 52 HD3 0.02 0.12 -0.71 -0.04 3.65 3.04 1r6pA2 THR 53 H 0.01 0.03 0.18 -0.55 8.28 7.95 1r6pA2 THR 53 HA 0.00 0.34 0.86 -0.75 4.39 4.84 1r6pA2 THR 53 HB 0.00 0.11 0.19 -0.04 4.32 4.58 1r6pA2 THR 53 HG23 0.00 0.05 -0.02 -0.04 1.22 1.22 1r6pA2 PRO 54 HA -0.01 0.13 0.48 -0.51 4.44 4.54 1r6pA2 PRO 54 HB2 -0.01 0.07 0.04 -0.04 2.28 2.35 1r6pA2 PRO 54 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 1r6pA2 PRO 54 HG2 -0.00 0.04 0.12 -0.04 2.03 2.14 1r6pA2 PRO 54 HG3 -0.00 0.12 0.11 -0.04 2.03 2.22 1r6pA2 PRO 54 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 1r6pA2 PRO 54 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 1r6pA2 GLU 55 H -0.00 0.14 -0.07 -0.55 8.60 8.12 1r6pA2 GLU 55 HA -0.00 0.18 0.57 -0.75 4.29 4.29 1r6pA2 GLU 55 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 1r6pA2 GLU 55 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 1r6pA2 GLU 55 HG2 0.00 -0.05 0.08 -0.04 2.34 2.33 1r6pA2 GLU 55 HG3 0.00 0.00 -0.10 -0.04 2.34 2.20 1r6pA2 GLU 56 H 0.00 -0.02 -0.28 -0.55 8.60 7.76 1r6pA2 GLU 56 HA 0.01 0.16 0.46 -0.75 4.29 4.17 1r6pA2 GLU 56 HB2 0.01 -0.19 0.20 -0.04 2.09 2.06 1r6pA2 GLU 56 HB3 0.01 0.10 -0.00 -0.04 1.99 2.06 1r6pA2 GLU 56 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 1r6pA2 GLU 56 HG3 0.01 0.03 0.06 -0.04 2.34 2.39 1r6pA2 LEU 57 H 0.00 0.51 -0.07 -0.55 8.37 8.27 1r6pA2 LEU 57 HA 0.02 0.07 0.37 -0.75 4.35 4.06 1r6pA2 LEU 57 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.53 1r6pA2 LEU 57 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1r6pA2 LEU 57 HG -0.00 -0.05 0.15 -0.04 1.64 1.70 1r6pA2 LEU 57 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1r6pA2 LEU 57 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 1r6pA2 GLN 58 H -0.00 0.24 -0.53 -0.55 8.47 7.63 1r6pA2 GLN 58 HA -0.00 -0.01 0.33 -0.75 4.36 3.93 1r6pA2 GLN 58 HB2 -0.01 0.23 0.17 -0.04 2.15 2.50 1r6pA2 GLN 58 HB3 -0.00 0.13 0.03 -0.04 2.02 2.14 1r6pA2 GLN 58 HG2 -0.01 0.02 -0.00 -0.04 2.40 2.37 1r6pA2 GLN 58 HG3 -0.00 -0.03 -0.01 -0.04 2.39 2.31 1r6pA2 GLN 58 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.89 1r6pA2 GLN 58 HE22 -0.01 -0.09 -0.11 -0.04 7.69 7.43 1r6pA2 GLU 59 H 0.00 0.32 -0.50 -0.55 8.60 7.87 1r6pA2 GLU 59 HA 0.00 0.06 0.44 -0.75 4.29 4.04 1r6pA2 GLU 59 HB2 0.01 0.23 0.21 -0.04 2.09 2.50 1r6pA2 GLU 59 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1r6pA2 GLU 59 HG2 0.00 -0.02 0.03 -0.04 2.34 2.32 1r6pA2 GLU 59 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 1r6pA2 MET 60 H 0.01 0.33 -0.07 -0.55 8.47 8.20 1r6pA2 MET 60 HA 0.01 0.08 0.42 -0.75 4.52 4.28 1r6pA2 MET 60 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 1r6pA2 MET 60 HB3 0.02 0.03 0.07 -0.04 2.03 2.11 1r6pA2 MET 60 HG2 0.02 -0.01 0.18 -0.04 2.63 2.78 1r6pA2 MET 60 HG3 0.03 0.05 -0.05 -0.04 2.56 2.55 1r6pA2 MET 60 HE3 0.03 -0.00 -0.06 -0.04 2.10 2.02 1r6pA2 ILE 61 H 0.01 0.45 -0.36 -0.55 8.25 7.80 1r6pA2 ILE 61 HA 0.02 0.01 0.42 -0.75 4.18 3.87 1r6pA2 ILE 61 HB 0.00 0.11 0.11 -0.04 1.89 2.07 1r6pA2 ILE 61 HG12 0.02 -0.10 -0.04 -0.04 1.49 1.33 1r6pA2 ILE 61 HG13 0.02 0.16 0.01 -0.04 1.21 1.36 1r6pA2 ILE 61 HG23 -0.00 -0.04 -0.19 -0.04 0.93 0.65 1r6pA2 ILE 61 HD13 -0.01 -0.08 -0.14 -0.04 0.88 0.61 1r6pA2 ASP 62 H 0.00 0.62 -0.11 -0.55 8.40 8.36 1r6pA2 ASP 62 HA -0.00 -0.04 0.37 -0.75 4.63 4.20 1r6pA2 ASP 62 HB2 -0.00 0.06 0.16 -0.04 2.71 2.88 1r6pA2 ASP 62 HB3 -0.00 0.10 0.10 -0.04 2.70 2.85 1r6pA2 GLU 63 H -0.00 0.30 -0.46 -0.55 8.60 7.89 1r6pA2 GLU 63 HA -0.02 0.07 0.38 -0.75 4.29 3.96 1r6pA2 GLU 63 HB2 -0.01 0.06 0.12 -0.04 2.09 2.23 1r6pA2 GLU 63 HB3 -0.03 -0.05 -0.04 -0.04 1.99 1.83 1r6pA2 GLU 63 HG2 -0.01 0.08 0.02 -0.04 2.34 2.40 1r6pA2 GLU 63 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.20 1r6pA2 VAL 64 H -0.00 0.50 -0.09 -0.55 8.24 8.10 1r6pA2 VAL 64 HA -0.02 0.04 0.45 -0.75 4.13 3.84 1r6pA2 VAL 64 HB 0.01 0.03 0.09 -0.04 2.12 2.21 1r6pA2 VAL 64 HG13 0.03 -0.01 0.07 -0.04 0.97 1.02 1r6pA2 VAL 64 HG23 -0.00 -0.08 0.09 -0.04 0.95 0.92 1r6pA2 ASP 65 H -0.00 0.78 -0.20 -0.55 8.40 8.43 1r6pA2 ASP 65 HA 0.00 -0.11 0.61 -0.75 4.63 4.38 1r6pA2 ASP 65 HB2 0.00 0.32 0.07 -0.04 2.71 3.07 1r6pA2 ASP 65 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.78 1r6pA2 GLU 66 H -0.00 0.16 0.24 -0.55 8.60 8.44 1r6pA2 GLU 66 HA -0.01 0.21 0.36 -0.75 4.29 4.10 1r6pA2 GLU 66 HB2 -0.01 -0.14 0.12 -0.04 2.09 2.03 1r6pA2 GLU 66 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1r6pA2 GLU 66 HG2 -0.02 0.13 0.03 -0.04 2.34 2.44 1r6pA2 GLU 66 HG3 -0.01 -0.00 0.17 -0.04 2.34 2.45 1r6pA2 ASP 67 H -0.00 -0.06 -0.03 -0.55 8.40 7.77 1r6pA2 ASP 67 HA -0.00 0.19 0.53 -0.75 4.63 4.59 1r6pA2 ASP 67 HB2 0.00 0.06 -0.05 -0.04 2.71 2.68 1r6pA2 ASP 67 HB3 0.00 0.04 0.05 -0.04 2.70 2.75 1r6pA2 GLY 68 H -0.00 -0.12 -0.24 -0.55 8.43 7.52 1r6pA2 GLY 68 HA2 -0.00 -0.04 0.26 -0.51 4.01 3.72 1r6pA2 GLY 68 HA3 -0.00 0.24 0.43 -0.51 4.01 4.17 1r6pA2 SER 69 H 0.00 0.01 -0.01 -0.55 8.46 7.91 1r6pA2 SER 69 HA -0.00 0.25 0.47 -0.75 4.49 4.45 1r6pA2 SER 69 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 1r6pA2 SER 69 HB3 0.00 0.04 -0.00 -0.04 3.93 3.93 1r6pA2 GLY 70 H -0.01 0.02 -0.34 -0.55 8.43 7.56 1r6pA2 GLY 70 HA2 -0.02 0.01 0.21 -0.51 4.01 3.69 1r6pA2 GLY 70 HA3 -0.02 0.21 0.53 -0.51 4.01 4.23 1r6pA2 THR 71 H -0.01 0.04 -0.19 -0.55 8.28 7.56 1r6pA2 THR 71 HA -0.06 0.16 0.83 -0.75 4.39 4.56 1r6pA2 THR 71 HB -0.04 0.06 -0.18 -0.04 4.32 4.12 1r6pA2 THR 71 HG23 -0.02 0.03 -0.38 -0.04 1.22 0.81 1r6pA2 VAL 72 H -0.10 0.38 0.00 -0.55 8.24 7.98 1r6pA2 VAL 72 HA 0.02 0.06 0.64 -0.75 4.13 4.10 1r6pA2 VAL 72 HB -0.22 -0.04 -0.02 -0.04 2.12 1.80 1r6pA2 VAL 72 HG13 0.14 0.07 -0.22 -0.04 0.97 0.92 1r6pA2 VAL 72 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.72 1r6pA2 ASP 73 H 0.09 0.11 0.21 -0.55 8.40 8.27 1r6pA2 ASP 73 HA 0.34 0.29 0.69 -0.75 4.63 5.20 1r6pA2 ASP 73 HB2 0.08 -0.20 0.12 -0.04 2.71 2.67 1r6pA2 ASP 73 HB3 0.11 0.10 0.18 -0.04 2.70 3.05 1r6pA2 PHE 74 H 0.08 0.32 0.20 -0.55 8.34 8.39 1r6pA2 PHE 74 HA -0.10 0.10 0.38 -0.75 4.62 4.24 1r6pA2 PHE 74 HB2 -0.79 0.10 0.15 -0.04 3.15 2.57 1r6pA2 PHE 74 HB3 -0.22 0.03 0.08 -0.04 3.06 2.91 1r6pA2 PHE 74 HD2 -0.11 0.01 -0.03 -0.04 7.28 7.11 1r6pA2 PHE 74 HE2 0.14 -0.03 -0.06 -0.04 7.38 7.39 1r6pA2 PHE 74 HZ 0.07 0.18 0.20 -0.04 7.32 7.73 1r6pA2 ASP 75 H 0.04 0.08 -0.20 -0.55 8.40 7.78 1r6pA2 ASP 75 HA -0.18 0.15 0.45 -0.75 4.63 4.30 1r6pA2 ASP 75 HB2 -0.00 -0.07 0.09 -0.04 2.71 2.69 1r6pA2 ASP 75 HB3 -0.04 0.09 0.02 -0.04 2.70 2.74 1r6pA2 GLU 76 H 0.03 -0.00 -0.22 -0.55 8.60 7.86 1r6pA2 GLU 76 HA -0.02 0.17 0.47 -0.75 4.29 4.16 1r6pA2 GLU 76 HB2 0.07 -0.08 0.10 -0.04 2.09 2.14 1r6pA2 GLU 76 HB3 0.03 0.08 -0.05 -0.04 1.99 2.01 1r6pA2 GLU 76 HG2 0.01 0.23 0.10 -0.04 2.34 2.64 1r6pA2 GLU 76 HG3 0.03 -0.12 0.11 -0.04 2.34 2.32 1r6pA2 PHE 77 H 0.14 0.47 -0.32 -0.55 8.34 8.08 1r6pA2 PHE 77 HA -0.09 0.03 0.33 -0.75 4.62 4.14 1r6pA2 PHE 77 HB2 0.29 0.10 -0.03 -0.04 3.15 3.46 1r6pA2 PHE 77 HB3 -0.14 0.07 0.02 -0.04 3.06 2.96 1r6pA2 PHE 77 HD2 0.51 -0.03 -0.11 -0.04 7.28 7.61 1r6pA2 PHE 77 HE2 0.41 0.08 -0.05 -0.04 7.38 7.78 1r6pA2 PHE 77 HZ 0.38 0.02 -0.10 -0.04 7.32 7.58 1r6pA2 LEU 78 H -0.42 0.51 -0.12 -0.55 8.37 7.79 1r6pA2 LEU 78 HA -1.09 0.06 0.43 -0.75 4.35 3.00 1r6pA2 LEU 78 HB2 -0.48 0.12 0.16 -0.04 1.64 1.40 1r6pA2 LEU 78 HB3 -0.32 -0.01 -0.01 -0.04 1.64 1.26 1r6pA2 LEU 78 HG -0.27 -0.02 -0.03 -0.04 1.64 1.28 1r6pA2 LEU 78 HD13 -0.96 0.03 -0.01 -0.04 0.93 -0.05 1r6pA2 LEU 78 HD23 -0.49 -0.00 0.00 -0.04 0.89 0.35 1r6pA2 VAL 79 H -0.23 0.29 -0.39 -0.55 8.24 7.36 1r6pA2 VAL 79 HA -0.07 0.02 0.42 -0.75 4.13 3.76 1r6pA2 VAL 79 HB -0.06 0.06 0.23 -0.04 2.12 2.30 1r6pA2 VAL 79 HG13 0.01 0.00 -0.13 -0.04 0.97 0.80 1r6pA2 VAL 79 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.92 1r6pA2 MET 80 H -0.14 0.45 -0.22 -0.55 8.47 8.01 1r6pA2 MET 80 HA 0.01 -0.00 0.29 -0.75 4.52 4.07 1r6pA2 MET 80 HB2 -0.03 0.13 0.13 -0.04 2.15 2.34 1r6pA2 MET 80 HB3 0.03 0.04 -0.09 -0.04 2.03 1.97 1r6pA2 MET 80 HG2 0.06 -0.02 0.03 -0.04 2.63 2.66 1r6pA2 MET 80 HG3 0.05 0.01 -0.01 -0.04 2.56 2.57 1r6pA2 MET 80 HE3 0.12 -0.01 -0.10 -0.04 2.10 2.07 1r6pA2 MET 81 H -0.23 0.30 -0.82 -0.55 8.47 7.16 1r6pA2 MET 81 HA 0.12 0.06 0.40 -0.75 4.52 4.36 1r6pA2 MET 81 HB2 0.12 -0.02 0.12 -0.04 2.15 2.33 1r6pA2 MET 81 HB3 -0.06 0.10 0.19 -0.04 2.03 2.22 1r6pA2 MET 81 HG2 0.03 -0.04 -0.07 -0.04 2.63 2.51 1r6pA2 MET 81 HG3 0.06 -0.01 -0.05 -0.04 2.56 2.53 1r6pA2 MET 81 HE3 0.14 0.01 0.01 -0.04 2.10 2.21 1r6pA2 VAL 82 H -0.04 0.33 0.07 -0.55 8.24 8.05 1r6pA2 VAL 82 HA -0.09 0.05 0.43 -0.75 4.13 3.76 1r6pA2 VAL 82 HB -0.39 -0.07 0.01 -0.04 2.12 1.63 1r6pA2 VAL 82 HG13 -0.09 0.01 0.06 -0.04 0.97 0.91 1r6pA2 VAL 82 HG23 0.13 0.02 0.12 -0.04 0.95 1.19 1r6pA2 ARG 83 H 0.07 0.43 -0.37 -0.55 8.46 8.05 1r6pA2 ARG 83 HA 0.32 -0.03 0.33 -0.75 4.34 4.20 1r6pA2 ARG 83 HB2 0.07 0.15 0.07 -0.04 1.90 2.15 1r6pA2 ARG 83 HB3 0.08 -0.03 -0.03 -0.04 1.80 1.78 1r6pA2 ARG 83 HG2 0.22 -0.06 -0.07 -0.04 1.67 1.72 1r6pA2 ARG 83 HG3 0.07 0.04 -0.38 -0.04 1.67 1.36 1r6pA2 ARG 83 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.13 1r6pA2 ARG 83 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.14 1r6pA2 CYS 84 H 0.05 0.41 -0.32 -0.55 8.50 8.09 1r6pA2 CYS 84 HA 0.04 -0.01 0.41 -0.75 4.58 4.27 1r6pA2 CYS 84 HB2 0.04 0.18 0.20 -0.04 2.97 3.35 1r6pA2 CYS 84 HB3 0.03 -0.03 -0.03 -0.04 2.97 2.90 1r6pA2 MET 85 H -0.01 0.28 -0.12 -0.55 8.47 8.07 1r6pA2 MET 85 HA -0.01 -0.00 0.42 -0.75 4.52 4.17 1r6pA2 MET 85 HB2 -0.08 -0.06 0.19 -0.04 2.15 2.17 1r6pA2 MET 85 HB3 -0.07 0.08 -0.02 -0.04 2.03 1.99 1r6pA2 MET 85 HG2 -0.02 0.00 0.03 -0.04 2.63 2.60 1r6pA2 MET 85 HG3 -0.02 0.03 0.02 -0.04 2.56 2.55 1r6pA2 MET 85 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1r6pA2 LYS 86 H -0.08 0.58 -0.05 -0.55 8.42 8.32 1r6pA2 LYS 86 HA 0.00 -0.07 0.33 -0.75 4.32 3.83 1r6pA2 LYS 86 HB2 0.02 0.22 -0.51 -0.04 1.87 1.56 1r6pA2 LYS 86 HB3 0.01 -0.12 0.09 -0.04 1.79 1.73 1r6pA2 LYS 86 HG2 0.05 -0.07 0.05 -0.04 1.46 1.45 1r6pA2 LYS 86 HG3 0.10 -0.23 0.16 -0.04 1.46 1.44 1r6pA2 LYS 86 HD2 0.16 0.01 0.08 -0.04 1.69 1.89 1r6pA2 LYS 86 HD3 0.06 0.19 -0.02 -0.04 1.68 1.88 1r6pA2 LYS 86 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1r6pA2 LYS 86 HE3 0.05 -0.07 0.02 -0.04 2.99 2.95 1r6pA2 ASP 87 H 0.03 0.07 0.14 -0.55 8.40 8.09 1r6pA2 ASP 87 HA -0.06 0.18 0.59 -0.75 4.63 4.59 1r6pA2 ASP 87 HB2 0.00 0.02 0.03 -0.04 2.71 2.72 1r6pA2 ASP 87 HB3 -0.03 -0.10 0.05 -0.04 2.70 2.58 1r6pA2 ASP 88 H 0.03 -0.02 0.03 -0.55 8.40 7.89 1r6pA2 ASP 88 HA 0.01 0.05 0.41 -0.75 4.63 4.35 1r6pA2 ASP 88 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 1r6pA2 ASP 88 HB3 0.02 -0.01 0.09 -0.04 2.70 2.76 1r6pA2 SER 89 H 0.00 0.09 -0.22 -0.55 8.46 7.79 1r6pA2 SER 89 HA -0.00 0.19 0.62 -0.75 4.49 4.54 1r6pA2 SER 89 HB2 0.00 0.11 0.06 -0.04 3.95 4.09 1r6pA2 SER 89 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94