============================================================================= 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 -3.251 5.774 1.976 -99.200 -91.000 PHE 20 1.000 -0.290 3.213 -11.979 -99.200 -91.000 PHE 24 1.000 -4.353 -4.871 -13.745 -99.200 -91.000 PHE 27 1.000 2.909 -5.309 -18.211 -99.200 -91.000 PHE 74 1.000 -7.098 0.090 -13.141 -99.200 -91.000 PHE 77 1.000 -0.461 -1.215 -12.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6pA18 MET 1 HA 0.01 0.03 0.23 -0.75 4.52 4.03 1r6pA18 MET 1 HB2 0.02 -0.07 0.09 -0.04 2.15 2.15 1r6pA18 MET 1 HB3 0.02 0.04 -0.05 -0.04 2.03 2.01 1r6pA18 MET 1 HG2 0.01 -0.00 0.05 -0.04 2.63 2.64 1r6pA18 MET 1 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 1r6pA18 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1r6pA18 ASN 2 H 0.04 0.21 0.02 -0.55 8.53 8.25 1r6pA18 ASN 2 HA 0.09 0.20 0.91 -0.75 4.76 5.20 1r6pA18 ASN 2 HB2 0.08 0.02 0.15 -0.04 2.88 3.08 1r6pA18 ASN 2 HB3 0.22 -0.02 0.19 -0.04 2.79 3.14 1r6pA18 ASN 2 HD21 0.13 0.03 0.02 -0.04 7.03 7.16 1r6pA18 ASN 2 HD22 0.07 0.02 -0.10 -0.04 7.74 7.70 1r6pA18 ASP 3 H 0.02 0.32 -0.22 -0.55 8.40 7.97 1r6pA18 ASP 3 HA 0.04 0.12 0.62 -0.75 4.63 4.66 1r6pA18 ASP 3 HB2 0.01 0.09 0.03 -0.04 2.71 2.79 1r6pA18 ASP 3 HB3 -0.01 0.06 -0.07 -0.04 2.70 2.64 1r6pA18 ILE 4 H -0.06 0.16 -0.14 -0.55 8.25 7.65 1r6pA18 ILE 4 HA -0.11 0.09 0.32 -0.75 4.18 3.73 1r6pA18 ILE 4 HB -0.27 0.05 0.03 -0.04 1.89 1.65 1r6pA18 ILE 4 HG12 -1.26 0.05 -0.24 -0.04 1.49 0.00 1r6pA18 ILE 4 HG13 -0.59 0.05 -0.06 -0.04 1.21 0.57 1r6pA18 ILE 4 HG23 -0.11 0.01 0.04 -0.04 0.93 0.83 1r6pA18 ILE 4 HD13 -0.07 -0.00 -0.04 -0.04 0.88 0.73 1r6pA18 TYR 5 H -0.04 0.14 -0.54 -0.55 8.29 7.29 1r6pA18 TYR 5 HA -0.02 0.15 0.53 -0.75 4.56 4.46 1r6pA18 TYR 5 HB2 -0.02 0.06 0.06 -0.04 3.06 3.11 1r6pA18 TYR 5 HB3 -0.03 0.02 0.00 -0.04 2.98 2.93 1r6pA18 TYR 5 HD2 -0.02 0.04 -0.05 -0.04 7.15 7.08 1r6pA18 TYR 5 HE2 -0.01 0.09 -0.11 -0.04 6.85 6.78 1r6pA18 LYS 6 H 0.10 0.16 -0.08 -0.55 8.42 8.05 1r6pA18 LYS 6 HA 0.03 0.04 0.49 -0.75 4.32 4.13 1r6pA18 LYS 6 HB2 0.04 0.03 0.16 -0.04 1.87 2.06 1r6pA18 LYS 6 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 1r6pA18 LYS 6 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1r6pA18 LYS 6 HG3 0.04 -0.03 0.01 -0.04 1.46 1.45 1r6pA18 LYS 6 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1r6pA18 LYS 6 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1r6pA18 LYS 6 HE2 0.02 -0.02 0.01 -0.04 2.99 2.97 1r6pA18 LYS 6 HE3 0.05 0.00 0.06 -0.04 2.99 3.06 1r6pA18 ALA 7 H -0.01 0.29 -0.58 -0.55 8.40 7.55 1r6pA18 ALA 7 HA -0.01 0.07 0.44 -0.75 4.34 4.09 1r6pA18 ALA 7 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.37 1r6pA18 ALA 8 H -0.01 0.28 -0.26 -0.55 8.40 7.86 1r6pA18 ALA 8 HA -0.01 0.15 0.52 -0.75 4.34 4.24 1r6pA18 ALA 8 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 1r6pA18 VAL 9 H -0.01 0.27 -0.08 -0.55 8.24 7.87 1r6pA18 VAL 9 HA -0.03 0.04 0.39 -0.75 4.13 3.77 1r6pA18 VAL 9 HB -0.04 0.04 0.09 -0.04 2.12 2.16 1r6pA18 VAL 9 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.89 1r6pA18 VAL 9 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.85 1r6pA18 GLU 10 H -0.01 0.22 -0.58 -0.55 8.60 7.69 1r6pA18 GLU 10 HA -0.00 0.07 0.55 -0.75 4.29 4.16 1r6pA18 GLU 10 HB2 0.00 -0.06 0.09 -0.04 2.09 2.08 1r6pA18 GLU 10 HB3 -0.00 0.05 0.10 -0.04 1.99 2.10 1r6pA18 GLU 10 HG2 -0.00 0.00 0.08 -0.04 2.34 2.37 1r6pA18 GLU 10 HG3 -0.00 0.05 -0.26 -0.04 2.34 2.08 1r6pA18 GLN 11 H -0.00 0.22 -0.50 -0.55 8.47 7.64 1r6pA18 GLN 11 HA 0.00 0.18 0.83 -0.75 4.36 4.61 1r6pA18 GLN 11 HB2 -0.00 -0.06 0.19 -0.04 2.15 2.23 1r6pA18 GLN 11 HB3 -0.00 -0.02 -0.07 -0.04 2.02 1.89 1r6pA18 GLN 11 HG2 -0.01 0.12 0.17 -0.04 2.40 2.64 1r6pA18 GLN 11 HG3 -0.01 -0.10 0.03 -0.04 2.39 2.27 1r6pA18 GLN 11 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.80 1r6pA18 GLN 11 HE22 -0.01 -0.07 -0.05 -0.04 7.69 7.52 1r6pA18 LEU 12 H 0.00 0.11 -0.22 -0.55 8.37 7.72 1r6pA18 LEU 12 HA 0.00 0.08 0.61 -0.75 4.35 4.30 1r6pA18 LEU 12 HB2 0.01 -0.17 0.16 -0.04 1.64 1.60 1r6pA18 LEU 12 HB3 -0.00 0.03 0.05 -0.04 1.64 1.68 1r6pA18 LEU 12 HG -0.01 0.05 0.17 -0.04 1.64 1.81 1r6pA18 LEU 12 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.72 1r6pA18 LEU 12 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.77 1r6pA18 THR 13 H 0.02 0.06 0.18 -0.55 8.28 7.99 1r6pA18 THR 13 HA 0.02 0.29 0.76 -0.75 4.39 4.71 1r6pA18 THR 13 HB 0.02 -0.27 0.12 -0.04 4.32 4.14 1r6pA18 THR 13 HG23 0.01 0.07 0.05 -0.04 1.22 1.31 1r6pA18 ASP 14 H 0.02 0.23 0.19 -0.55 8.40 8.30 1r6pA18 ASP 14 HA 0.05 0.15 0.48 -0.75 4.63 4.56 1r6pA18 ASP 14 HB2 0.02 -0.00 0.13 -0.04 2.71 2.82 1r6pA18 ASP 14 HB3 0.03 0.04 0.05 -0.04 2.70 2.78 1r6pA18 GLU 15 H 0.03 0.09 -0.07 -0.55 8.60 8.09 1r6pA18 GLU 15 HA 0.03 0.14 0.43 -0.75 4.29 4.13 1r6pA18 GLU 15 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 1r6pA18 GLU 15 HB3 0.01 0.10 -0.03 -0.04 1.99 2.03 1r6pA18 GLU 15 HG2 0.01 0.04 0.02 -0.04 2.34 2.38 1r6pA18 GLU 15 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1r6pA18 GLN 16 H 0.04 0.03 -0.41 -0.55 8.47 7.58 1r6pA18 GLN 16 HA 0.06 0.14 0.42 -0.75 4.36 4.22 1r6pA18 GLN 16 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 1r6pA18 GLN 16 HB3 0.04 0.17 0.15 -0.04 2.02 2.34 1r6pA18 GLN 16 HG2 0.03 0.03 -0.10 -0.04 2.40 2.32 1r6pA18 GLN 16 HG3 0.11 -0.00 0.04 -0.04 2.39 2.50 1r6pA18 GLN 16 HE21 0.02 -0.12 0.08 -0.04 6.97 6.90 1r6pA18 GLN 16 HE22 0.02 0.06 0.02 -0.04 7.69 7.74 1r6pA18 LYS 17 H 0.08 0.34 -0.19 -0.55 8.42 8.10 1r6pA18 LYS 17 HA 0.17 0.05 0.45 -0.75 4.32 4.24 1r6pA18 LYS 17 HB2 0.14 0.09 0.13 -0.04 1.87 2.19 1r6pA18 LYS 17 HB3 0.33 -0.03 0.03 -0.04 1.79 2.08 1r6pA18 LYS 17 HG2 0.08 -0.01 0.02 -0.04 1.46 1.52 1r6pA18 LYS 17 HG3 0.06 -0.03 0.04 -0.04 1.46 1.50 1r6pA18 LYS 17 HD2 0.05 0.08 -0.18 -0.04 1.69 1.59 1r6pA18 LYS 17 HD3 0.07 -0.07 0.02 -0.04 1.68 1.66 1r6pA18 LYS 17 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 1r6pA18 LYS 17 HE3 0.14 -0.05 -0.01 -0.04 2.99 3.03 1r6pA18 ASN 18 H 0.11 0.51 -0.16 -0.55 8.53 8.44 1r6pA18 ASN 18 HA 0.11 -0.01 0.37 -0.75 4.76 4.48 1r6pA18 ASN 18 HB2 0.05 0.03 0.15 -0.04 2.88 3.07 1r6pA18 ASN 18 HB3 0.04 -0.01 -0.00 -0.04 2.79 2.77 1r6pA18 ASN 18 HD21 0.02 0.00 -0.02 -0.04 7.03 6.98 1r6pA18 ASN 18 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 1r6pA18 GLU 19 H 0.08 0.35 -0.49 -0.55 8.60 7.99 1r6pA18 GLU 19 HA -0.05 0.04 0.38 -0.75 4.29 3.91 1r6pA18 GLU 19 HB2 -0.02 0.09 0.18 -0.04 2.09 2.30 1r6pA18 GLU 19 HB3 -0.04 0.08 0.15 -0.04 1.99 2.14 1r6pA18 GLU 19 HG2 -0.46 -0.01 -0.15 -0.04 2.34 1.67 1r6pA18 GLU 19 HG3 -0.16 -0.00 0.06 -0.04 2.34 2.20 1r6pA18 PHE 20 H 0.26 0.32 -0.17 -0.55 8.34 8.19 1r6pA18 PHE 20 HA -0.13 0.13 0.57 -0.75 4.62 4.44 1r6pA18 PHE 20 HB2 0.01 0.08 0.10 -0.04 3.15 3.30 1r6pA18 PHE 20 HB3 -0.04 -0.09 -0.11 -0.04 3.06 2.78 1r6pA18 PHE 20 HD2 -1.76 0.01 -0.01 -0.04 7.28 5.48 1r6pA18 PHE 20 HE2 -0.29 -0.04 -0.02 -0.04 7.38 6.99 1r6pA18 PHE 20 HZ -0.15 0.00 -0.07 -0.04 7.32 7.06 1r6pA18 LYS 21 H 0.54 0.69 0.06 -0.55 8.42 9.15 1r6pA18 LYS 21 HA 0.22 -0.05 0.35 -0.75 4.32 4.09 1r6pA18 LYS 21 HB2 0.11 0.11 0.08 -0.04 1.87 2.13 1r6pA18 LYS 21 HB3 0.06 0.02 0.01 -0.04 1.79 1.84 1r6pA18 LYS 21 HG2 -0.23 0.02 -0.04 -0.04 1.46 1.16 1r6pA18 LYS 21 HG3 -0.17 -0.03 0.02 -0.04 1.46 1.24 1r6pA18 LYS 21 HD2 -1.28 -0.07 0.02 -0.04 1.69 0.32 1r6pA18 LYS 21 HD3 -1.97 0.01 0.00 -0.04 1.68 -0.32 1r6pA18 LYS 21 HE2 -0.42 0.03 -0.02 -0.04 2.99 2.54 1r6pA18 LYS 21 HE3 -0.40 0.03 -0.03 -0.04 2.99 2.55 1r6pA18 ALA 22 H 0.14 0.50 -0.55 -0.55 8.40 7.95 1r6pA18 ALA 22 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1r6pA18 ALA 22 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1r6pA18 ALA 23 H 0.12 0.33 -0.11 -0.55 8.40 8.19 1r6pA18 ALA 23 HA -0.34 0.05 0.45 -0.75 4.34 3.75 1r6pA18 ALA 23 HB3 0.29 0.03 0.12 -0.04 1.41 1.80 1r6pA18 PHE 24 H 0.50 0.63 -0.22 -0.55 8.34 8.70 1r6pA18 PHE 24 HA 0.14 -0.05 0.34 -0.75 4.62 4.30 1r6pA18 PHE 24 HB2 0.57 0.11 -0.06 -0.04 3.15 3.73 1r6pA18 PHE 24 HB3 0.06 0.11 0.01 -0.04 3.06 3.20 1r6pA18 PHE 24 HD2 0.05 0.09 -0.21 -0.04 7.28 7.17 1r6pA18 PHE 24 HE2 -0.03 -0.01 -0.31 -0.04 7.38 6.99 1r6pA18 PHE 24 HZ 0.01 0.05 -0.64 -0.04 7.32 6.70 1r6pA18 ASP 25 H 0.15 0.68 -0.23 -0.55 8.40 8.45 1r6pA18 ASP 25 HA 0.10 0.12 0.33 -0.75 4.63 4.43 1r6pA18 ASP 25 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 1r6pA18 ASP 25 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 1r6pA18 ILE 26 H -0.15 0.41 -0.20 -0.55 8.25 7.76 1r6pA18 ILE 26 HA -0.09 0.05 0.41 -0.75 4.18 3.79 1r6pA18 ILE 26 HB -0.24 -0.04 0.02 -0.04 1.89 1.59 1r6pA18 ILE 26 HG12 -0.52 0.08 0.28 -0.04 1.49 1.29 1r6pA18 ILE 26 HG13 -1.56 0.02 0.05 -0.04 1.21 -0.32 1r6pA18 ILE 26 HG23 -0.13 0.05 0.04 -0.04 0.93 0.85 1r6pA18 ILE 26 HD13 -0.51 -0.02 -0.00 -0.04 0.88 0.31 1r6pA18 PHE 27 H -0.36 0.48 -0.23 -0.55 8.34 7.67 1r6pA18 PHE 27 HA -0.04 0.07 0.56 -0.75 4.62 4.46 1r6pA18 PHE 27 HB2 -0.21 0.03 0.09 -0.04 3.15 3.02 1r6pA18 PHE 27 HB3 -0.14 -0.12 0.05 -0.04 3.06 2.81 1r6pA18 PHE 27 HD2 -0.05 -0.03 -0.11 -0.04 7.28 7.05 1r6pA18 PHE 27 HE2 0.06 -0.04 -0.08 -0.04 7.38 7.28 1r6pA18 PHE 27 HZ 0.03 0.23 -0.17 -0.04 7.32 7.38 1r6pA18 ILE 28 H 0.02 0.63 -0.20 -0.55 8.25 8.14 1r6pA18 ILE 28 HA 0.02 0.05 0.81 -0.75 4.18 4.31 1r6pA18 ILE 28 HB 0.15 0.30 0.16 -0.04 1.89 2.45 1r6pA18 ILE 28 HG12 -0.32 -0.06 -0.24 -0.04 1.49 0.82 1r6pA18 ILE 28 HG13 -0.35 -0.17 -0.34 -0.04 1.21 0.30 1r6pA18 ILE 28 HG23 0.18 -0.09 0.04 -0.04 0.93 1.01 1r6pA18 ILE 28 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.79 1r6pA18 GLN 29 H 0.03 0.23 -0.46 -0.55 8.47 7.73 1r6pA18 GLN 29 HA 0.02 0.19 0.67 -0.75 4.36 4.49 1r6pA18 GLN 29 HB2 0.00 0.19 0.12 -0.04 2.15 2.42 1r6pA18 GLN 29 HB3 0.02 -0.11 0.09 -0.04 2.02 1.97 1r6pA18 GLN 29 HG2 0.01 -0.05 -0.18 -0.04 2.40 2.13 1r6pA18 GLN 29 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 1r6pA18 GLN 29 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.91 1r6pA18 GLN 29 HE22 -0.01 -0.05 -0.00 -0.04 7.69 7.58 1r6pA18 ASP 30 H 0.02 0.10 0.00 -0.55 8.40 7.98 1r6pA18 ASP 30 HA 0.01 0.27 0.82 -0.75 4.63 4.98 1r6pA18 ASP 30 HB2 0.01 -0.01 0.01 -0.04 2.71 2.69 1r6pA18 ASP 30 HB3 0.01 -0.02 0.12 -0.04 2.70 2.77 1r6pA18 ALA 31 H 0.03 0.17 -0.48 -0.55 8.40 7.58 1r6pA18 ALA 31 HA 0.02 0.16 0.69 -0.75 4.34 4.46 1r6pA18 ALA 31 HB3 0.04 -0.03 0.05 -0.04 1.41 1.43 1r6pA18 GLU 32 H 0.02 0.16 0.07 -0.55 8.60 8.30 1r6pA18 GLU 32 HA 0.02 0.25 0.80 -0.75 4.29 4.61 1r6pA18 GLU 32 HB2 0.01 0.02 0.17 -0.04 2.09 2.26 1r6pA18 GLU 32 HB3 0.01 0.08 -0.06 -0.04 1.99 1.97 1r6pA18 GLU 32 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1r6pA18 GLU 32 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1r6pA18 ASP 33 H 0.05 -0.03 -0.19 -0.55 8.40 7.68 1r6pA18 ASP 33 HA 0.03 0.25 0.82 -0.75 4.63 4.98 1r6pA18 ASP 33 HB2 0.04 -0.09 0.02 -0.04 2.71 2.64 1r6pA18 ASP 33 HB3 0.03 0.04 -0.05 -0.04 2.70 2.68 1r6pA18 GLY 34 H 0.10 -0.03 0.08 -0.55 8.43 8.04 1r6pA18 GLY 34 HA2 0.22 0.09 0.28 -0.51 4.01 4.10 1r6pA18 GLY 34 HA3 0.09 0.19 0.75 -0.51 4.01 4.53 1r6pA18 CYS 35 H 0.17 0.10 0.08 -0.55 8.50 8.30 1r6pA18 CYS 35 HA 0.35 0.18 0.51 -0.75 4.58 4.87 1r6pA18 CYS 35 HB2 0.03 -0.04 -0.39 -0.04 2.97 2.53 1r6pA18 CYS 35 HB3 0.10 0.08 -0.37 -0.04 2.97 2.74 1r6pA18 ILE 36 H -0.27 0.66 0.17 -0.55 8.25 8.26 1r6pA18 ILE 36 HA -0.29 0.20 0.64 -0.75 4.18 3.98 1r6pA18 ILE 36 HB -0.36 0.00 0.05 -0.04 1.89 1.54 1r6pA18 ILE 36 HG12 -0.67 0.07 -0.08 -0.04 1.49 0.77 1r6pA18 ILE 36 HG13 -0.28 -0.26 -0.13 -0.04 1.21 0.50 1r6pA18 ILE 36 HG23 -1.24 0.05 -0.07 -0.04 0.93 -0.37 1r6pA18 ILE 36 HD13 -0.19 -0.01 -0.45 -0.04 0.88 0.18 1r6pA18 SER 37 H -0.20 0.22 0.06 -0.55 8.46 7.99 1r6pA18 SER 37 HA -0.09 0.25 0.79 -0.75 4.49 4.69 1r6pA18 SER 37 HB2 -0.10 0.11 0.09 -0.04 3.95 4.01 1r6pA18 SER 37 HB3 -0.13 -0.04 0.15 -0.04 3.93 3.87 1r6pA18 THR 38 H -0.06 0.50 0.14 -0.55 8.28 8.31 1r6pA18 THR 38 HA -0.04 0.06 0.25 -0.75 4.39 3.91 1r6pA18 THR 38 HB -0.01 0.05 -0.09 -0.04 4.32 4.23 1r6pA18 THR 38 HG23 -0.02 -0.05 -0.34 -0.04 1.22 0.77 1r6pA18 LYS 39 H -0.05 0.19 -0.16 -0.55 8.42 7.85 1r6pA18 LYS 39 HA -0.03 0.11 0.41 -0.75 4.32 4.06 1r6pA18 LYS 39 HB2 -0.03 0.04 0.07 -0.04 1.87 1.90 1r6pA18 LYS 39 HB3 -0.03 0.04 0.10 -0.04 1.79 1.86 1r6pA18 LYS 39 HG2 -0.06 -0.22 -0.04 -0.04 1.46 1.10 1r6pA18 LYS 39 HG3 -0.04 0.05 -0.11 -0.04 1.46 1.32 1r6pA18 LYS 39 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 1r6pA18 LYS 39 HD3 -0.04 0.02 0.03 -0.04 1.68 1.64 1r6pA18 LYS 39 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 1r6pA18 LYS 39 HE3 -0.02 0.04 0.02 -0.04 2.99 2.98 1r6pA18 GLU 40 H -0.09 0.17 -0.59 -0.55 8.60 7.56 1r6pA18 GLU 40 HA -0.09 0.17 0.82 -0.75 4.29 4.44 1r6pA18 GLU 40 HB2 -0.16 0.00 0.13 -0.04 2.09 2.02 1r6pA18 GLU 40 HB3 -0.17 -0.00 0.21 -0.04 1.99 1.98 1r6pA18 GLU 40 HG2 -0.07 0.06 -0.06 -0.04 2.34 2.23 1r6pA18 GLU 40 HG3 -0.07 -0.11 -0.17 -0.04 2.34 1.95 1r6pA18 LEU 41 H -0.06 0.45 -0.46 -0.55 8.37 7.75 1r6pA18 LEU 41 HA -0.10 0.06 0.46 -0.75 4.35 4.01 1r6pA18 LEU 41 HB2 -0.01 0.07 0.15 -0.04 1.64 1.80 1r6pA18 LEU 41 HB3 0.02 0.04 -0.00 -0.04 1.64 1.65 1r6pA18 LEU 41 HG 0.15 -0.07 0.05 -0.04 1.64 1.73 1r6pA18 LEU 41 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.93 1r6pA18 LEU 41 HD23 0.15 0.00 -0.10 -0.04 0.89 0.90 1r6pA18 GLY 42 H -0.05 0.19 -0.34 -0.55 8.43 7.68 1r6pA18 GLY 42 HA2 0.01 0.09 0.36 -0.51 4.01 3.95 1r6pA18 GLY 42 HA3 -0.02 0.12 0.23 -0.51 4.01 3.83 1r6pA18 LYS 43 H -0.14 0.26 -0.46 -0.55 8.42 7.52 1r6pA18 LYS 43 HA -0.01 0.09 0.41 -0.75 4.32 4.06 1r6pA18 LYS 43 HB2 -0.73 0.07 0.06 -0.04 1.87 1.23 1r6pA18 LYS 43 HB3 -0.21 0.02 0.06 -0.04 1.79 1.63 1r6pA18 LYS 43 HG2 -0.12 -0.13 0.00 -0.04 1.46 1.17 1r6pA18 LYS 43 HG3 -0.26 0.07 0.09 -0.04 1.46 1.31 1r6pA18 LYS 43 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 1r6pA18 LYS 43 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.60 1r6pA18 LYS 43 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1r6pA18 LYS 43 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.86 1r6pA18 VAL 44 H -0.05 0.29 -0.28 -0.55 8.24 7.66 1r6pA18 VAL 44 HA 0.47 0.15 0.75 -0.75 4.13 4.75 1r6pA18 VAL 44 HB 0.78 -0.01 0.04 -0.04 2.12 2.88 1r6pA18 VAL 44 HG13 -0.14 -0.03 0.02 -0.04 0.97 0.78 1r6pA18 VAL 44 HG23 0.50 0.02 -0.13 -0.04 0.95 1.31 1r6pA18 MET 45 H 0.09 0.63 0.10 -0.55 8.47 8.74 1r6pA18 MET 45 HA 0.09 0.02 0.43 -0.75 4.52 4.31 1r6pA18 MET 45 HB2 0.07 -0.04 0.02 -0.04 2.15 2.16 1r6pA18 MET 45 HB3 0.04 0.13 0.17 -0.04 2.03 2.33 1r6pA18 MET 45 HG2 0.04 -0.09 -0.07 -0.04 2.63 2.47 1r6pA18 MET 45 HG3 0.05 0.04 0.04 -0.04 2.56 2.65 1r6pA18 MET 45 HE3 0.06 0.00 -0.06 -0.04 2.10 2.06 1r6pA18 ARG 46 H 0.06 0.41 -0.21 -0.55 8.46 8.16 1r6pA18 ARG 46 HA 0.02 -0.00 0.30 -0.75 4.34 3.91 1r6pA18 ARG 46 HB2 0.03 -0.03 -0.01 -0.04 1.90 1.85 1r6pA18 ARG 46 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 1r6pA18 ARG 46 HG2 0.06 0.09 0.12 -0.04 1.67 1.90 1r6pA18 ARG 46 HG3 0.09 -0.01 -0.09 -0.04 1.67 1.62 1r6pA18 ARG 46 HD2 0.10 0.04 0.03 -0.04 3.22 3.34 1r6pA18 ARG 46 HD3 0.05 -0.04 -0.07 -0.04 3.22 3.12 1r6pA18 MET 47 H 0.09 0.14 -0.59 -0.55 8.47 7.56 1r6pA18 MET 47 HA 0.02 0.04 0.40 -0.75 4.52 4.23 1r6pA18 MET 47 HB2 0.13 0.09 0.22 -0.04 2.15 2.56 1r6pA18 MET 47 HB3 -0.01 -0.00 0.01 -0.04 2.03 1.99 1r6pA18 MET 47 HG2 0.04 -0.07 0.07 -0.04 2.63 2.63 1r6pA18 MET 47 HG3 0.02 -0.01 0.07 -0.04 2.56 2.59 1r6pA18 MET 47 HE3 0.04 -0.00 -0.10 -0.04 2.10 2.00 1r6pA18 LEU 48 H -0.01 0.27 -0.32 -0.55 8.37 7.76 1r6pA18 LEU 48 HA -0.18 0.03 0.47 -0.75 4.35 3.91 1r6pA18 LEU 48 HB2 -0.02 0.13 0.20 -0.04 1.64 1.91 1r6pA18 LEU 48 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.46 1r6pA18 LEU 48 HG -0.43 -0.03 -0.00 -0.04 1.64 1.13 1r6pA18 LEU 48 HD13 -0.40 0.03 -0.06 -0.04 0.93 0.47 1r6pA18 LEU 48 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 1r6pA18 GLY 49 H -0.01 0.20 -0.21 -0.55 8.43 7.86 1r6pA18 GLY 49 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 1r6pA18 GLY 49 HA3 -0.02 0.15 0.86 -0.51 4.01 4.50 1r6pA18 GLN 50 H 0.01 0.37 0.16 -0.55 8.47 8.47 1r6pA18 GLN 50 HA 0.01 0.06 0.55 -0.75 4.36 4.22 1r6pA18 GLN 50 HB2 0.02 -0.07 -0.08 -0.04 2.15 1.98 1r6pA18 GLN 50 HB3 0.01 0.15 -0.15 -0.04 2.02 1.99 1r6pA18 GLN 50 HG2 0.02 0.13 0.05 -0.04 2.40 2.56 1r6pA18 GLN 50 HG3 0.03 -0.07 -0.11 -0.04 2.39 2.20 1r6pA18 GLN 50 HE21 -0.00 -0.12 -0.71 -0.04 6.97 6.09 1r6pA18 GLN 50 HE22 0.01 0.05 -0.23 -0.04 7.69 7.48 1r6pA18 ASN 51 H 0.01 0.18 -0.01 -0.55 8.53 8.17 1r6pA18 ASN 51 HA 0.02 0.16 0.86 -0.75 4.76 5.05 1r6pA18 ASN 51 HB2 0.01 -0.02 -0.11 -0.04 2.88 2.73 1r6pA18 ASN 51 HB3 0.01 -0.01 0.19 -0.04 2.79 2.94 1r6pA18 ASN 51 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 1r6pA18 ASN 51 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 1r6pA18 PRO 52 HA 0.01 0.14 0.49 -0.51 4.44 4.57 1r6pA18 PRO 52 HB2 0.01 -0.17 0.15 -0.04 2.28 2.23 1r6pA18 PRO 52 HB3 0.02 0.09 0.03 -0.04 2.02 2.12 1r6pA18 PRO 52 HG2 0.02 -0.00 -0.05 -0.04 2.03 1.96 1r6pA18 PRO 52 HG3 0.03 0.10 -0.07 -0.04 2.03 2.05 1r6pA18 PRO 52 HD2 0.02 0.07 0.06 -0.04 3.68 3.78 1r6pA18 PRO 52 HD3 0.02 0.21 -0.35 -0.04 3.65 3.49 1r6pA18 THR 53 H 0.01 0.04 0.17 -0.55 8.28 7.95 1r6pA18 THR 53 HA 0.00 0.33 0.81 -0.75 4.39 4.78 1r6pA18 THR 53 HB 0.00 0.11 0.19 -0.04 4.32 4.58 1r6pA18 THR 53 HG23 0.00 0.06 0.01 -0.04 1.22 1.25 1r6pA18 PRO 54 HA -0.01 0.14 0.48 -0.51 4.44 4.54 1r6pA18 PRO 54 HB2 -0.01 0.07 0.04 -0.04 2.28 2.34 1r6pA18 PRO 54 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 1r6pA18 PRO 54 HG2 -0.00 0.04 0.12 -0.04 2.03 2.14 1r6pA18 PRO 54 HG3 -0.01 0.12 0.12 -0.04 2.03 2.21 1r6pA18 PRO 54 HD2 -0.00 0.07 0.27 -0.04 3.68 3.98 1r6pA18 PRO 54 HD3 -0.00 0.25 0.24 -0.04 3.65 4.10 1r6pA18 GLU 55 H -0.00 0.12 -0.08 -0.55 8.60 8.09 1r6pA18 GLU 55 HA -0.00 0.18 0.56 -0.75 4.29 4.27 1r6pA18 GLU 55 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 1r6pA18 GLU 55 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1r6pA18 GLU 55 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1r6pA18 GLU 55 HG3 -0.00 -0.04 -0.04 -0.04 2.34 2.22 1r6pA18 GLU 56 H 0.00 -0.03 -0.23 -0.55 8.60 7.80 1r6pA18 GLU 56 HA 0.01 0.18 0.50 -0.75 4.29 4.22 1r6pA18 GLU 56 HB2 0.01 -0.08 0.14 -0.04 2.09 2.12 1r6pA18 GLU 56 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1r6pA18 GLU 56 HG2 0.01 0.07 -0.00 -0.04 2.34 2.38 1r6pA18 GLU 56 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 1r6pA18 LEU 57 H 0.01 0.54 -0.06 -0.55 8.37 8.31 1r6pA18 LEU 57 HA 0.02 0.09 0.39 -0.75 4.35 4.10 1r6pA18 LEU 57 HB2 0.02 -0.02 -0.00 -0.04 1.64 1.60 1r6pA18 LEU 57 HB3 0.01 0.08 0.04 -0.04 1.64 1.74 1r6pA18 LEU 57 HG 0.00 -0.01 0.10 -0.04 1.64 1.68 1r6pA18 LEU 57 HD13 -0.00 -0.01 -0.21 -0.04 0.93 0.67 1r6pA18 LEU 57 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1r6pA18 GLN 58 H 0.00 0.25 -0.47 -0.55 8.47 7.71 1r6pA18 GLN 58 HA 0.00 -0.01 0.33 -0.75 4.36 3.92 1r6pA18 GLN 58 HB2 -0.00 0.18 0.17 -0.04 2.15 2.45 1r6pA18 GLN 58 HB3 -0.00 0.02 -0.06 -0.04 2.02 1.93 1r6pA18 GLN 58 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 1r6pA18 GLN 58 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 1r6pA18 GLN 58 HE21 -0.01 0.01 -0.14 -0.04 6.97 6.78 1r6pA18 GLN 58 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 1r6pA18 GLU 59 H 0.01 0.28 -0.45 -0.55 8.60 7.89 1r6pA18 GLU 59 HA 0.00 0.03 0.38 -0.75 4.29 3.95 1r6pA18 GLU 59 HB2 0.01 0.21 0.17 -0.04 2.09 2.44 1r6pA18 GLU 59 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 1r6pA18 GLU 59 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 1r6pA18 GLU 59 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1r6pA18 MET 60 H 0.01 0.29 -0.30 -0.55 8.47 7.93 1r6pA18 MET 60 HA 0.01 0.11 0.41 -0.75 4.52 4.30 1r6pA18 MET 60 HB2 0.03 0.09 0.10 -0.04 2.15 2.33 1r6pA18 MET 60 HB3 0.03 0.01 0.03 -0.04 2.03 2.06 1r6pA18 MET 60 HG2 0.02 0.02 -0.00 -0.04 2.63 2.63 1r6pA18 MET 60 HG3 0.02 0.11 0.09 -0.04 2.56 2.74 1r6pA18 MET 60 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 1r6pA18 ILE 61 H 0.01 0.44 -0.22 -0.55 8.25 7.94 1r6pA18 ILE 61 HA 0.02 -0.03 0.38 -0.75 4.18 3.80 1r6pA18 ILE 61 HB 0.00 0.17 0.15 -0.04 1.89 2.17 1r6pA18 ILE 61 HG12 0.02 0.37 -0.03 -0.04 1.49 1.80 1r6pA18 ILE 61 HG13 0.00 -0.08 -0.10 -0.04 1.21 0.99 1r6pA18 ILE 61 HG23 -0.00 -0.04 -0.18 -0.04 0.93 0.66 1r6pA18 ILE 61 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.78 1r6pA18 ASP 62 H -0.00 0.68 -0.04 -0.55 8.40 8.49 1r6pA18 ASP 62 HA -0.01 -0.05 0.32 -0.75 4.63 4.14 1r6pA18 ASP 62 HB2 -0.00 0.02 0.11 -0.04 2.71 2.79 1r6pA18 ASP 62 HB3 -0.00 0.09 -0.01 -0.04 2.70 2.74 1r6pA18 GLU 63 H -0.01 0.26 -0.57 -0.55 8.60 7.73 1r6pA18 GLU 63 HA -0.02 0.04 0.42 -0.75 4.29 3.97 1r6pA18 GLU 63 HB2 -0.00 0.08 0.19 -0.04 2.09 2.31 1r6pA18 GLU 63 HB3 -0.01 0.00 -0.03 -0.04 1.99 1.90 1r6pA18 GLU 63 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 1r6pA18 GLU 63 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1r6pA18 VAL 64 H -0.01 0.61 0.07 -0.55 8.24 8.35 1r6pA18 VAL 64 HA -0.08 0.03 0.38 -0.75 4.13 3.70 1r6pA18 VAL 64 HB -0.01 0.06 0.10 -0.04 2.12 2.23 1r6pA18 VAL 64 HG13 0.01 0.00 0.08 -0.04 0.97 1.03 1r6pA18 VAL 64 HG23 -0.04 -0.07 -0.01 -0.04 0.95 0.79 1r6pA18 ASP 65 H -0.02 0.82 -0.11 -0.55 8.40 8.55 1r6pA18 ASP 65 HA -0.02 -0.14 0.52 -0.75 4.63 4.23 1r6pA18 ASP 65 HB2 -0.01 0.29 0.06 -0.04 2.71 3.01 1r6pA18 ASP 65 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.68 1r6pA18 GLU 66 H -0.04 0.08 0.28 -0.55 8.60 8.37 1r6pA18 GLU 66 HA -0.05 0.22 0.38 -0.75 4.29 4.09 1r6pA18 GLU 66 HB2 -0.03 -0.16 0.14 -0.04 2.09 2.00 1r6pA18 GLU 66 HB3 -0.04 0.03 0.06 -0.04 1.99 2.00 1r6pA18 GLU 66 HG2 -0.10 0.14 0.08 -0.04 2.34 2.41 1r6pA18 GLU 66 HG3 -0.07 -0.02 0.20 -0.04 2.34 2.41 1r6pA18 ASP 67 H -0.02 -0.07 -0.03 -0.55 8.40 7.73 1r6pA18 ASP 67 HA -0.01 0.20 0.56 -0.75 4.63 4.62 1r6pA18 ASP 67 HB2 -0.01 0.06 -0.06 -0.04 2.71 2.66 1r6pA18 ASP 67 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 1r6pA18 GLY 68 H -0.01 -0.13 -0.19 -0.55 8.43 7.54 1r6pA18 GLY 68 HA2 -0.01 -0.05 0.23 -0.51 4.01 3.67 1r6pA18 GLY 68 HA3 -0.01 0.26 0.44 -0.51 4.01 4.20 1r6pA18 SER 69 H -0.01 -0.01 0.01 -0.55 8.46 7.91 1r6pA18 SER 69 HA -0.01 0.24 0.46 -0.75 4.49 4.43 1r6pA18 SER 69 HB2 -0.00 0.06 0.04 -0.04 3.95 4.00 1r6pA18 SER 69 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 1r6pA18 GLY 70 H -0.01 -0.01 -0.21 -0.55 8.43 7.65 1r6pA18 GLY 70 HA2 -0.02 0.01 0.20 -0.51 4.01 3.69 1r6pA18 GLY 70 HA3 -0.02 0.25 0.69 -0.51 4.01 4.43 1r6pA18 THR 71 H -0.01 0.03 -0.06 -0.55 8.28 7.69 1r6pA18 THR 71 HA -0.04 0.15 0.87 -0.75 4.39 4.62 1r6pA18 THR 71 HB -0.02 0.07 -0.18 -0.04 4.32 4.16 1r6pA18 THR 71 HG23 -0.02 0.02 -0.37 -0.04 1.22 0.80 1r6pA18 VAL 72 H -0.07 0.32 0.00 -0.55 8.24 7.94 1r6pA18 VAL 72 HA 0.02 0.08 0.72 -0.75 4.13 4.19 1r6pA18 VAL 72 HB -0.17 -0.04 0.01 -0.04 2.12 1.88 1r6pA18 VAL 72 HG13 0.15 0.07 -0.24 -0.04 0.97 0.91 1r6pA18 VAL 72 HG23 0.00 0.01 -0.15 -0.04 0.95 0.78 1r6pA18 ASP 73 H 0.08 0.12 0.22 -0.55 8.40 8.27 1r6pA18 ASP 73 HA 0.29 0.36 0.74 -0.75 4.63 5.27 1r6pA18 ASP 73 HB2 0.07 -0.23 0.14 -0.04 2.71 2.65 1r6pA18 ASP 73 HB3 0.09 0.12 0.24 -0.04 2.70 3.12 1r6pA18 PHE 74 H 0.08 0.38 0.20 -0.55 8.34 8.45 1r6pA18 PHE 74 HA -0.01 0.10 0.37 -0.75 4.62 4.31 1r6pA18 PHE 74 HB2 -0.77 0.08 0.12 -0.04 3.15 2.53 1r6pA18 PHE 74 HB3 -0.21 0.03 0.08 -0.04 3.06 2.91 1r6pA18 PHE 74 HD2 -0.05 0.01 -0.04 -0.04 7.28 7.16 1r6pA18 PHE 74 HE2 0.14 -0.02 -0.07 -0.04 7.38 7.39 1r6pA18 PHE 74 HZ 0.07 0.16 0.10 -0.04 7.32 7.61 1r6pA18 ASP 75 H 0.04 0.09 -0.21 -0.55 8.40 7.78 1r6pA18 ASP 75 HA -0.18 0.15 0.44 -0.75 4.63 4.28 1r6pA18 ASP 75 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.68 1r6pA18 ASP 75 HB3 -0.04 0.08 0.01 -0.04 2.70 2.71 1r6pA18 GLU 76 H 0.01 0.01 -0.21 -0.55 8.60 7.87 1r6pA18 GLU 76 HA -0.05 0.15 0.45 -0.75 4.29 4.09 1r6pA18 GLU 76 HB2 0.06 -0.06 0.10 -0.04 2.09 2.15 1r6pA18 GLU 76 HB3 0.01 0.09 -0.00 -0.04 1.99 2.05 1r6pA18 GLU 76 HG2 -0.02 0.12 0.07 -0.04 2.34 2.48 1r6pA18 GLU 76 HG3 0.01 -0.09 0.12 -0.04 2.34 2.34 1r6pA18 PHE 77 H 0.11 0.46 -0.36 -0.55 8.34 8.00 1r6pA18 PHE 77 HA -0.13 0.04 0.33 -0.75 4.62 4.11 1r6pA18 PHE 77 HB2 0.26 0.10 -0.03 -0.04 3.15 3.45 1r6pA18 PHE 77 HB3 -0.17 0.06 0.03 -0.04 3.06 2.94 1r6pA18 PHE 77 HD2 0.51 -0.02 -0.11 -0.04 7.28 7.62 1r6pA18 PHE 77 HE2 0.41 0.08 -0.04 -0.04 7.38 7.79 1r6pA18 PHE 77 HZ 0.36 -0.00 -0.06 -0.04 7.32 7.58 1r6pA18 LEU 78 H -0.44 0.49 -0.10 -0.55 8.37 7.78 1r6pA18 LEU 78 HA -1.02 0.08 0.46 -0.75 4.35 3.12 1r6pA18 LEU 78 HB2 -0.47 0.10 0.15 -0.04 1.64 1.39 1r6pA18 LEU 78 HB3 -0.28 -0.03 -0.01 -0.04 1.64 1.28 1r6pA18 LEU 78 HG -0.20 0.03 -0.00 -0.04 1.64 1.43 1r6pA18 LEU 78 HD13 -0.91 0.03 0.03 -0.04 0.93 0.03 1r6pA18 LEU 78 HD23 -0.36 -0.01 0.02 -0.04 0.89 0.49 1r6pA18 VAL 79 H -0.24 0.26 -0.41 -0.55 8.24 7.30 1r6pA18 VAL 79 HA -0.08 0.01 0.43 -0.75 4.13 3.73 1r6pA18 VAL 79 HB -0.10 -0.00 0.23 -0.04 2.12 2.21 1r6pA18 VAL 79 HG13 -0.09 0.02 -0.14 -0.04 0.97 0.72 1r6pA18 VAL 79 HG23 -0.06 -0.03 0.01 -0.04 0.95 0.83 1r6pA18 MET 80 H -0.16 0.48 -0.22 -0.55 8.47 8.02 1r6pA18 MET 80 HA -0.02 0.04 0.31 -0.75 4.52 4.10 1r6pA18 MET 80 HB2 -0.05 0.12 0.14 -0.04 2.15 2.32 1r6pA18 MET 80 HB3 0.01 0.03 -0.09 -0.04 2.03 1.94 1r6pA18 MET 80 HG2 0.05 0.03 0.01 -0.04 2.63 2.68 1r6pA18 MET 80 HG3 0.02 -0.01 0.03 -0.04 2.56 2.57 1r6pA18 MET 80 HE3 0.20 0.00 -0.08 -0.04 2.10 2.19 1r6pA18 MET 81 H -0.21 0.23 -0.73 -0.55 8.47 7.20 1r6pA18 MET 81 HA 0.12 0.08 0.43 -0.75 4.52 4.38 1r6pA18 MET 81 HB2 0.26 -0.01 0.11 -0.04 2.15 2.47 1r6pA18 MET 81 HB3 -0.01 0.13 0.18 -0.04 2.03 2.29 1r6pA18 MET 81 HG2 0.14 -0.05 0.01 -0.04 2.63 2.69 1r6pA18 MET 81 HG3 0.06 -0.02 -0.21 -0.04 2.56 2.35 1r6pA18 MET 81 HE3 0.20 0.00 0.00 -0.04 2.10 2.26 1r6pA18 VAL 82 H -0.02 0.32 0.07 -0.55 8.24 8.06 1r6pA18 VAL 82 HA 0.02 0.02 0.48 -0.75 4.13 3.89 1r6pA18 VAL 82 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 1r6pA18 VAL 82 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 1r6pA18 VAL 82 HG23 0.08 0.04 0.14 -0.04 0.95 1.17 1r6pA18 ARG 83 H 0.04 0.49 -0.34 -0.55 8.46 8.10 1r6pA18 ARG 83 HA 0.15 0.07 0.32 -0.75 4.34 4.13 1r6pA18 ARG 83 HB2 0.03 0.09 0.05 -0.04 1.90 2.02 1r6pA18 ARG 83 HB3 0.04 0.05 -0.00 -0.04 1.80 1.85 1r6pA18 ARG 83 HG2 0.08 -0.09 -0.08 -0.04 1.67 1.54 1r6pA18 ARG 83 HG3 -0.03 -0.11 -0.37 -0.04 1.67 1.13 1r6pA18 ARG 83 HD2 -0.05 -0.07 -0.09 -0.04 3.22 2.97 1r6pA18 ARG 83 HD3 -0.02 0.10 -0.05 -0.04 3.22 3.21 1r6pA18 CYS 84 H 0.05 0.28 -0.60 -0.55 8.50 7.67 1r6pA18 CYS 84 HA 0.04 0.12 0.42 -0.75 4.58 4.40 1r6pA18 CYS 84 HB2 0.05 0.05 0.15 -0.04 2.97 3.17 1r6pA18 CYS 84 HB3 0.04 -0.03 0.04 -0.04 2.97 2.97 1r6pA18 MET 85 H 0.03 0.24 -0.29 -0.55 8.47 7.91 1r6pA18 MET 85 HA 0.01 0.05 0.63 -0.75 4.52 4.46 1r6pA18 MET 85 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1r6pA18 MET 85 HB3 0.00 -0.03 0.10 -0.04 2.03 2.06 1r6pA18 MET 85 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 1r6pA18 MET 85 HG3 0.00 -0.04 -0.00 -0.04 2.56 2.47 1r6pA18 MET 85 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1r6pA18 LYS 86 H 0.02 0.52 0.11 -0.55 8.42 8.52 1r6pA18 LYS 86 HA -0.01 0.00 0.60 -0.75 4.32 4.16 1r6pA18 LYS 86 HB2 -0.09 -0.03 0.02 -0.04 1.87 1.73 1r6pA18 LYS 86 HB3 -0.07 0.03 -0.10 -0.04 1.79 1.61 1r6pA18 LYS 86 HG2 -0.17 0.01 -0.06 -0.04 1.46 1.20 1r6pA18 LYS 86 HG3 -0.08 -0.04 0.07 -0.04 1.46 1.37 1r6pA18 LYS 86 HD2 -0.37 0.02 -0.12 -0.04 1.69 1.18 1r6pA18 LYS 86 HD3 -0.30 -0.06 -0.04 -0.04 1.68 1.24 1r6pA18 LYS 86 HE2 -0.09 0.00 -0.01 -0.04 2.99 2.85 1r6pA18 LYS 86 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.84 1r6pA18 ASP 87 H 0.02 0.00 0.09 -0.55 8.40 7.97 1r6pA18 ASP 87 HA 0.08 -0.09 0.31 -0.75 4.63 4.18 1r6pA18 ASP 87 HB2 0.34 -0.16 -0.26 -0.04 2.71 2.59 1r6pA18 ASP 87 HB3 0.14 0.35 0.34 -0.04 2.70 3.48 1r6pA18 ASP 88 H 0.03 -0.08 -0.07 -0.55 8.40 7.73 1r6pA18 ASP 88 HA 0.02 -0.14 0.33 -0.75 4.63 4.08 1r6pA18 ASP 88 HB2 0.02 -0.11 -0.17 -0.04 2.71 2.41 1r6pA18 ASP 88 HB3 0.03 0.31 0.21 -0.04 2.70 3.20 1r6pA18 SER 89 H 0.02 -0.04 -0.01 -0.55 8.46 7.89 1r6pA18 SER 89 HA 0.02 0.57 0.42 -0.75 4.49 4.75 1r6pA18 SER 89 HB2 0.01 -0.15 0.11 -0.04 3.95 3.89 1r6pA18 SER 89 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00