============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 5 0.840 35.960 -26.970 -9.963 -99.200 -91.000 PHE 14 1.000 8.424 -32.016 0.039 -99.200 -91.000 TYR 20 0.840 0.967 -12.763 -1.590 -99.200 -91.000 PHE 30 1.000 15.714 0.074 1.595 -99.200 -91.000 TYR 37 0.840 12.874 -7.624 3.695 -99.200 -91.000 HIS 82 0.900 6.092 8.337 -13.445 -99.200 -91.000 TYR 88 0.840 14.910 -3.419 -1.960 -99.200 -91.000 HIS 94 0.900 11.530 -18.602 7.045 -99.200 -91.000 HIS 95 0.900 17.595 -18.592 10.327 -99.200 -91.000 HIS 96 0.900 15.213 -16.883 17.090 -99.200 -91.000 HIS 97 0.900 7.283 -14.976 16.076 -99.200 -91.000 HIS 98 0.900 11.400 -8.328 15.843 -99.200 -91.000 HIS 99 0.900 7.230 -13.427 23.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nocA6 MET 1 HA 0.01 -0.09 0.18 -0.75 4.52 3.87 2nocA6 MET 1 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 2nocA6 MET 1 HB3 0.01 -0.00 -0.08 -0.04 2.03 1.92 2nocA6 MET 1 HG2 0.01 0.14 -0.12 -0.04 2.63 2.62 2nocA6 MET 1 HG3 0.01 -0.05 0.05 -0.04 2.56 2.52 2nocA6 MET 1 HE3 0.01 0.01 0.00 -0.04 2.10 2.07 2nocA6 LYS 2 H 0.01 0.06 0.06 -0.55 8.42 8.00 2nocA6 LYS 2 HA 0.02 0.05 0.49 -0.75 4.32 4.12 2nocA6 LYS 2 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 2nocA6 LYS 2 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 2nocA6 LYS 2 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2nocA6 LYS 2 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 2nocA6 LYS 2 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2nocA6 LYS 2 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2nocA6 LYS 2 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2nocA6 LYS 2 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2nocA6 THR 3 H 0.03 0.32 0.29 -0.55 8.28 8.36 2nocA6 THR 3 HA 0.04 0.01 0.40 -0.75 4.39 4.08 2nocA6 THR 3 HB 0.03 0.14 -0.13 -0.04 4.32 4.33 2nocA6 THR 3 HG23 0.06 0.06 -0.09 -0.04 1.22 1.21 2nocA6 GLY 4 H 0.08 0.17 0.01 -0.55 8.43 8.14 2nocA6 GLY 4 HA2 0.04 0.11 0.62 -0.51 4.01 4.27 2nocA6 GLY 4 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 2nocA6 TYR 5 H 0.05 0.20 0.13 -0.55 8.29 8.12 2nocA6 TYR 5 HA 0.00 0.22 0.98 -0.75 4.56 5.01 2nocA6 TYR 5 HB2 0.00 -0.00 0.04 -0.04 3.06 3.05 2nocA6 TYR 5 HB3 0.00 0.00 -0.03 -0.04 2.98 2.91 2nocA6 TYR 5 HD2 0.00 -0.04 -0.09 -0.04 7.15 6.98 2nocA6 TYR 5 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 2nocA6 LYS 6 H 0.10 0.21 0.05 -0.55 8.42 8.23 2nocA6 LYS 6 HA -0.13 0.11 0.70 -0.75 4.32 4.25 2nocA6 LYS 6 HB2 -0.03 -0.01 -0.00 -0.04 1.87 1.78 2nocA6 LYS 6 HB3 -0.08 0.12 -0.14 -0.04 1.79 1.65 2nocA6 LYS 6 HG2 0.00 -0.02 -0.12 -0.04 1.46 1.29 2nocA6 LYS 6 HG3 0.01 -0.01 0.13 -0.04 1.46 1.54 2nocA6 LYS 6 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 2nocA6 LYS 6 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2nocA6 LYS 6 HE2 -0.04 0.03 -0.10 -0.04 2.99 2.83 2nocA6 LYS 6 HE3 -0.02 0.02 -0.13 -0.04 2.99 2.81 2nocA6 VAL 7 H 0.02 0.23 -0.04 -0.55 8.24 7.91 2nocA6 VAL 7 HA 0.03 0.17 0.83 -0.75 4.13 4.41 2nocA6 VAL 7 HB 0.08 0.04 -0.06 -0.04 2.12 2.14 2nocA6 VAL 7 HG13 0.14 -0.00 0.07 -0.04 0.97 1.13 2nocA6 VAL 7 HG23 0.04 0.00 -0.01 -0.04 0.95 0.94 2nocA6 MET 8 H 0.01 0.22 -0.14 -0.55 8.47 8.01 2nocA6 MET 8 HA 0.01 0.19 0.72 -0.75 4.52 4.69 2nocA6 MET 8 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.21 2nocA6 MET 8 HB3 0.00 0.03 0.10 -0.04 2.03 2.13 2nocA6 MET 8 HG2 0.01 0.09 0.07 -0.04 2.63 2.75 2nocA6 MET 8 HG3 -0.01 -0.13 -0.37 -0.04 2.56 2.01 2nocA6 MET 8 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2nocA6 LEU 9 H 0.01 0.24 0.02 -0.55 8.37 8.09 2nocA6 LEU 9 HA 0.01 0.21 0.82 -0.75 4.35 4.64 2nocA6 LEU 9 HB2 0.01 -0.10 0.16 -0.04 1.64 1.68 2nocA6 LEU 9 HB3 0.01 0.06 -0.12 -0.04 1.64 1.55 2nocA6 LEU 9 HG 0.01 0.05 -0.24 -0.04 1.64 1.42 2nocA6 LEU 9 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2nocA6 LEU 9 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2nocA6 GLY 10 H 0.01 0.16 0.13 -0.55 8.43 8.19 2nocA6 GLY 10 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 2nocA6 GLY 10 HA3 0.01 0.23 0.85 -0.51 4.01 4.59 2nocA6 ALA 11 H 0.01 0.04 -0.05 -0.55 8.40 7.85 2nocA6 ALA 11 HA 0.02 0.21 0.95 -0.75 4.34 4.77 2nocA6 ALA 11 HB3 0.02 0.03 -0.03 -0.04 1.41 1.38 2nocA6 LEU 12 H 0.03 0.27 0.08 -0.55 8.37 8.20 2nocA6 LEU 12 HA 0.04 0.18 0.95 -0.75 4.35 4.77 2nocA6 LEU 12 HB2 0.04 0.01 0.08 -0.04 1.64 1.72 2nocA6 LEU 12 HB3 0.08 0.05 -0.09 -0.04 1.64 1.64 2nocA6 LEU 12 HG 0.03 0.06 -0.11 -0.04 1.64 1.58 2nocA6 LEU 12 HD13 0.01 -0.05 -0.33 -0.04 0.93 0.53 2nocA6 LEU 12 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2nocA6 ALA 13 H 0.04 0.21 0.06 -0.55 8.40 8.16 2nocA6 ALA 13 HA 0.06 0.10 0.74 -0.75 4.34 4.49 2nocA6 ALA 13 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 2nocA6 PHE 14 H 0.18 0.32 0.17 -0.55 8.34 8.46 2nocA6 PHE 14 HA 0.00 0.14 0.59 -0.75 4.62 4.59 2nocA6 PHE 14 HB2 0.00 -0.01 0.01 -0.04 3.15 3.11 2nocA6 PHE 14 HB3 0.00 0.01 0.06 -0.04 3.06 3.09 2nocA6 PHE 14 HD2 0.00 -0.00 -0.05 -0.04 7.28 7.18 2nocA6 PHE 14 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2nocA6 PHE 14 HZ 0.00 -0.01 0.02 -0.04 7.32 7.29 2nocA6 VAL 15 H 0.08 0.06 -0.05 -0.55 8.24 7.78 2nocA6 VAL 15 HA -0.07 0.20 0.94 -0.75 4.13 4.45 2nocA6 VAL 15 HB 0.11 0.00 -0.10 -0.04 2.12 2.09 2nocA6 VAL 15 HG13 0.07 -0.01 -0.00 -0.04 0.97 0.99 2nocA6 VAL 15 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 2nocA6 VAL 16 H -0.05 0.24 0.15 -0.55 8.24 8.03 2nocA6 VAL 16 HA -0.04 0.17 0.80 -0.75 4.13 4.30 2nocA6 VAL 16 HB -0.05 0.04 -0.13 -0.04 2.12 1.95 2nocA6 VAL 16 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.82 2nocA6 VAL 16 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 2nocA6 THR 17 H -0.08 0.21 0.09 -0.55 8.28 7.96 2nocA6 THR 17 HA -0.05 0.15 0.97 -0.75 4.39 4.70 2nocA6 THR 17 HB -0.12 -0.01 -0.07 -0.04 4.32 4.08 2nocA6 THR 17 HG23 -0.25 0.01 0.02 -0.04 1.22 0.95 2nocA6 ASN 18 H -0.03 0.16 0.12 -0.55 8.53 8.23 2nocA6 ASN 18 HA -0.04 0.13 0.73 -0.75 4.76 4.83 2nocA6 ASN 18 HB2 0.03 -0.02 0.17 -0.04 2.88 3.01 2nocA6 ASN 18 HB3 0.13 0.02 -0.03 -0.04 2.79 2.87 2nocA6 ASN 18 HD21 0.09 -0.01 -0.02 -0.04 7.03 7.06 2nocA6 ASN 18 HD22 0.05 0.00 -0.03 -0.04 7.74 7.73 2nocA6 VAL 19 H -0.20 0.29 0.12 -0.55 8.24 7.91 2nocA6 VAL 19 HA 0.01 0.08 0.69 -0.75 4.13 4.16 2nocA6 VAL 19 HB -0.08 0.04 -0.18 -0.04 2.12 1.86 2nocA6 VAL 19 HG13 -0.16 0.03 -0.01 -0.04 0.97 0.79 2nocA6 VAL 19 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.72 2nocA6 TYR 20 H 0.15 0.21 0.12 -0.55 8.29 8.23 2nocA6 TYR 20 HA 0.00 0.26 0.81 -0.75 4.56 4.87 2nocA6 TYR 20 HB2 -0.01 -0.05 0.04 -0.04 3.06 3.00 2nocA6 TYR 20 HB3 -0.00 0.03 -0.01 -0.04 2.98 2.96 2nocA6 TYR 20 HD2 -0.01 0.06 -0.08 -0.04 7.15 7.08 2nocA6 TYR 20 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.75 2nocA6 ALA 21 H 0.11 0.27 0.04 -0.55 8.40 8.27 2nocA6 ALA 21 HA 0.07 0.07 0.57 -0.75 4.34 4.30 2nocA6 ALA 21 HB3 0.05 0.01 -0.07 -0.04 1.41 1.35 2nocA6 ALA 22 H 0.06 0.18 0.21 -0.55 8.40 8.31 2nocA6 ALA 22 HA 0.06 -0.05 -0.13 -0.75 4.34 3.46 2nocA6 ALA 22 HB3 0.05 0.03 -0.08 -0.04 1.41 1.37 2nocA6 GLU 23 H 0.05 0.56 0.24 -0.55 8.60 8.90 2nocA6 GLU 23 HA 0.02 0.19 0.89 -0.75 4.29 4.64 2nocA6 GLU 23 HB2 0.03 0.04 -0.20 -0.04 2.09 1.92 2nocA6 GLU 23 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 2nocA6 GLU 23 HG2 0.01 0.13 0.07 -0.04 2.34 2.52 2nocA6 GLU 23 HG3 0.01 -0.02 0.11 -0.04 2.34 2.40 2nocA6 ILE 24 H 0.00 0.14 0.16 -0.55 8.25 8.00 2nocA6 ILE 24 HA -0.03 0.27 0.72 -0.75 4.18 4.39 2nocA6 ILE 24 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 2nocA6 ILE 24 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 2nocA6 ILE 24 HG13 -0.02 0.00 0.01 -0.04 1.21 1.17 2nocA6 ILE 24 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.76 2nocA6 ILE 24 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.77 2nocA6 MET 25 H -0.07 0.29 0.22 -0.55 8.47 8.36 2nocA6 MET 25 HA -0.01 0.16 0.93 -0.75 4.52 4.85 2nocA6 MET 25 HB2 -0.03 0.05 -0.11 -0.04 2.15 2.02 2nocA6 MET 25 HB3 0.04 -0.01 -0.03 -0.04 2.03 1.98 2nocA6 MET 25 HG2 -0.03 0.03 -0.23 -0.04 2.63 2.37 2nocA6 MET 25 HG3 0.02 -0.08 -0.09 -0.04 2.56 2.36 2nocA6 MET 25 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 2nocA6 LYS 26 H 0.01 0.17 0.11 -0.55 8.42 8.15 2nocA6 LYS 26 HA -0.01 0.13 0.54 -0.75 4.32 4.23 2nocA6 LYS 26 HB2 0.02 -0.12 0.09 -0.04 1.87 1.82 2nocA6 LYS 26 HB3 0.01 0.00 0.11 -0.04 1.79 1.88 2nocA6 LYS 26 HG2 0.00 0.07 0.06 -0.04 1.46 1.55 2nocA6 LYS 26 HG3 0.01 0.02 0.11 -0.04 1.46 1.55 2nocA6 LYS 26 HD2 0.02 -0.03 0.04 -0.04 1.69 1.67 2nocA6 LYS 26 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2nocA6 LYS 26 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2nocA6 LYS 26 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2nocA6 LYS 27 H 0.01 0.20 0.19 -0.55 8.42 8.26 2nocA6 LYS 27 HA 0.10 0.14 0.30 -0.75 4.32 4.10 2nocA6 LYS 27 HB2 0.02 -0.04 0.17 -0.04 1.87 1.98 2nocA6 LYS 27 HB3 0.05 0.07 -0.01 -0.04 1.79 1.86 2nocA6 LYS 27 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 2nocA6 LYS 27 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 2nocA6 LYS 27 HD2 -0.03 -0.04 0.13 -0.04 1.69 1.71 2nocA6 LYS 27 HD3 -0.01 -0.01 0.10 -0.04 1.68 1.72 2nocA6 LYS 27 HE2 -0.06 0.03 0.02 -0.04 2.99 2.93 2nocA6 LYS 27 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 2nocA6 THR 28 H 0.03 0.08 -0.13 -0.55 8.28 7.71 2nocA6 THR 28 HA 0.02 0.14 0.38 -0.75 4.39 4.17 2nocA6 THR 28 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 2nocA6 THR 28 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 2nocA6 ASP 29 H 0.03 0.01 -0.31 -0.55 8.40 7.58 2nocA6 ASP 29 HA 0.00 0.14 0.54 -0.75 4.63 4.55 2nocA6 ASP 29 HB2 0.02 -0.03 0.09 -0.04 2.71 2.76 2nocA6 ASP 29 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2nocA6 PHE 30 H 0.11 0.83 -0.13 -0.55 8.34 8.59 2nocA6 PHE 30 HA -0.20 0.02 0.30 -0.75 4.62 3.98 2nocA6 PHE 30 HB2 -0.13 0.00 -0.12 -0.04 3.15 2.86 2nocA6 PHE 30 HB3 -0.09 0.06 0.06 -0.04 3.06 3.04 2nocA6 PHE 30 HD2 -0.21 -0.00 -0.10 -0.04 7.28 6.93 2nocA6 PHE 30 HE2 -0.57 0.01 -0.13 -0.04 7.38 6.65 2nocA6 PHE 30 HZ -0.24 0.01 -0.12 -0.04 7.32 6.93 2nocA6 ASP 31 H -0.00 0.61 -0.16 -0.55 8.40 8.30 2nocA6 ASP 31 HA -0.44 0.04 0.37 -0.75 4.63 3.84 2nocA6 ASP 31 HB2 -0.03 -0.00 0.10 -0.04 2.71 2.73 2nocA6 ASP 31 HB3 -0.05 0.08 0.10 -0.04 2.70 2.79 2nocA6 LYS 32 H -0.10 0.22 -0.56 -0.55 8.42 7.42 2nocA6 LYS 32 HA -0.07 0.10 0.53 -0.75 4.32 4.12 2nocA6 LYS 32 HB2 -0.03 0.10 0.22 -0.04 1.87 2.12 2nocA6 LYS 32 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 2nocA6 LYS 32 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.38 2nocA6 LYS 32 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2nocA6 LYS 32 HD2 -0.05 -0.12 -0.29 -0.04 1.69 1.18 2nocA6 LYS 32 HD3 -0.02 0.21 0.06 -0.04 1.68 1.89 2nocA6 LYS 32 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2nocA6 LYS 32 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 2nocA6 VAL 33 H -0.14 0.61 -0.02 -0.55 8.24 8.14 2nocA6 VAL 33 HA 0.04 0.10 0.66 -0.75 4.13 4.18 2nocA6 VAL 33 HB -0.04 -0.02 0.01 -0.04 2.12 2.02 2nocA6 VAL 33 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 2nocA6 VAL 33 HG23 -0.33 0.02 -0.11 -0.04 0.95 0.48 2nocA6 ALA 34 H -0.36 0.42 -0.36 -0.55 8.40 7.56 2nocA6 ALA 34 HA -0.32 -0.01 0.34 -0.75 4.34 3.59 2nocA6 ALA 34 HB3 -0.55 0.05 0.02 -0.04 1.41 0.89 2nocA6 SER 35 H -0.08 0.20 -0.60 -0.55 8.46 7.44 2nocA6 SER 35 HA -0.01 0.06 0.47 -0.75 4.49 4.26 2nocA6 SER 35 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 2nocA6 SER 35 HB3 -0.00 0.17 0.11 -0.04 3.93 4.18 2nocA6 GLU 36 H 0.09 0.20 -0.31 -0.55 8.60 8.03 2nocA6 GLU 36 HA 0.04 0.11 0.68 -0.75 4.29 4.37 2nocA6 GLU 36 HB2 0.19 0.02 0.14 -0.04 2.09 2.39 2nocA6 GLU 36 HB3 0.04 0.02 0.21 -0.04 1.99 2.22 2nocA6 GLU 36 HG2 0.06 0.00 -0.09 -0.04 2.34 2.27 2nocA6 GLU 36 HG3 0.07 0.04 0.06 -0.04 2.34 2.47 2nocA6 TYR 37 H 0.15 0.32 -0.57 -0.55 8.29 7.64 2nocA6 TYR 37 HA 0.04 0.09 1.00 -0.75 4.56 4.94 2nocA6 TYR 37 HB2 -0.05 0.07 -0.09 -0.04 3.06 2.95 2nocA6 TYR 37 HB3 0.16 -0.09 -0.04 -0.04 2.98 2.97 2nocA6 TYR 37 HD2 0.06 0.05 -0.45 -0.04 7.15 6.77 2nocA6 TYR 37 HE2 0.04 -0.07 -0.12 -0.04 6.85 6.65 2nocA6 THR 38 H 0.25 0.60 0.35 -0.55 8.28 8.93 2nocA6 THR 38 HA 0.13 0.19 0.92 -0.75 4.39 4.88 2nocA6 THR 38 HB 0.03 0.02 -0.05 -0.04 4.32 4.28 2nocA6 THR 38 HG23 0.02 0.03 -0.04 -0.04 1.22 1.18 2nocA6 LYS 39 H 0.04 0.19 0.18 -0.55 8.42 8.29 2nocA6 LYS 39 HA -0.32 0.16 0.91 -0.75 4.32 4.31 2nocA6 LYS 39 HB2 -0.08 0.03 0.09 -0.04 1.87 1.86 2nocA6 LYS 39 HB3 -0.03 0.02 0.19 -0.04 1.79 1.93 2nocA6 LYS 39 HG2 -0.07 0.01 -0.02 -0.04 1.46 1.34 2nocA6 LYS 39 HG3 -0.12 -0.05 -0.22 -0.04 1.46 1.02 2nocA6 LYS 39 HD2 -0.19 -0.08 -0.02 -0.04 1.69 1.35 2nocA6 LYS 39 HD3 -0.61 0.15 0.10 -0.04 1.68 1.28 2nocA6 LYS 39 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 2nocA6 LYS 39 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2nocA6 ILE 40 H -0.15 0.31 0.28 -0.55 8.25 8.13 2nocA6 ILE 40 HA -0.04 0.22 0.93 -0.75 4.18 4.53 2nocA6 ILE 40 HB -0.03 0.04 0.10 -0.04 1.89 1.96 2nocA6 ILE 40 HG12 -0.04 -0.05 -0.10 -0.04 1.49 1.25 2nocA6 ILE 40 HG13 -0.05 0.08 -0.19 -0.04 1.21 1.01 2nocA6 ILE 40 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 2nocA6 ILE 40 HD13 -0.00 0.00 -0.24 -0.04 0.88 0.60 2nocA6 GLY 41 H -0.14 0.01 0.13 -0.55 8.43 7.89 2nocA6 GLY 41 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.72 2nocA6 GLY 41 HA3 -0.04 0.30 0.94 -0.51 4.01 4.70 2nocA6 THR 42 H -0.03 0.15 0.22 -0.55 8.28 8.07 2nocA6 THR 42 HA -0.04 0.08 1.15 -0.75 4.39 4.82 2nocA6 THR 42 HB -0.01 0.02 0.05 -0.04 4.32 4.34 2nocA6 THR 42 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 2nocA6 ILE 43 H -0.02 0.78 0.46 -0.55 8.25 8.92 2nocA6 ILE 43 HA -0.02 0.22 0.95 -0.75 4.18 4.58 2nocA6 ILE 43 HB -0.02 0.01 0.08 -0.04 1.89 1.92 2nocA6 ILE 43 HG12 -0.02 0.15 0.08 -0.04 1.49 1.66 2nocA6 ILE 43 HG13 -0.03 -0.14 -0.24 -0.04 1.21 0.76 2nocA6 ILE 43 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.69 2nocA6 ILE 43 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2nocA6 SER 44 H -0.03 0.29 0.21 -0.55 8.46 8.38 2nocA6 SER 44 HA -0.13 0.06 0.54 -0.75 4.49 4.21 2nocA6 SER 44 HB2 -0.20 0.06 0.12 -0.04 3.95 3.89 2nocA6 SER 44 HB3 -0.06 0.02 0.03 -0.04 3.93 3.89 2nocA6 THR 45 H -0.34 0.80 0.29 -0.55 8.28 8.48 2nocA6 THR 45 HA -0.05 0.12 0.42 -0.75 4.39 4.12 2nocA6 THR 45 HB -0.05 0.16 -0.04 -0.04 4.32 4.34 2nocA6 THR 45 HG23 -0.08 -0.05 -0.17 -0.04 1.22 0.89 2nocA6 THR 46 H -0.00 0.28 0.20 -0.55 8.28 8.20 2nocA6 THR 46 HA 0.07 0.16 0.84 -0.75 4.39 4.71 2nocA6 THR 46 HB 0.08 0.00 -0.00 -0.04 4.32 4.36 2nocA6 THR 46 HG23 0.11 0.02 0.01 -0.04 1.22 1.31 2nocA6 GLY 47 H 0.04 0.32 0.08 -0.55 8.43 8.32 2nocA6 GLY 47 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 2nocA6 GLY 47 HA3 0.01 0.03 0.77 -0.51 4.01 4.30 2nocA6 GLU 48 H 0.01 0.11 0.12 -0.55 8.60 8.29 2nocA6 GLU 48 HA 0.01 0.28 0.68 -0.75 4.29 4.50 2nocA6 GLU 48 HB2 0.00 -0.01 0.17 -0.04 2.09 2.22 2nocA6 GLU 48 HB3 0.01 0.08 -0.16 -0.04 1.99 1.88 2nocA6 GLU 48 HG2 0.01 -0.09 -0.06 -0.04 2.34 2.16 2nocA6 GLU 48 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 2nocA6 MET 49 H 0.00 0.10 0.09 -0.55 8.47 8.12 2nocA6 MET 49 HA -0.00 0.15 0.43 -0.75 4.52 4.34 2nocA6 MET 49 HB2 -0.01 0.06 0.03 -0.04 2.15 2.19 2nocA6 MET 49 HB3 -0.00 -0.09 0.16 -0.04 2.03 2.05 2nocA6 MET 49 HG2 -0.00 -0.08 0.03 -0.04 2.63 2.53 2nocA6 MET 49 HG3 -0.01 0.06 -0.02 -0.04 2.56 2.55 2nocA6 MET 49 HE3 0.00 0.02 0.03 -0.04 2.10 2.11 2nocA6 SER 50 H -0.00 0.06 0.20 -0.55 8.46 8.17 2nocA6 SER 50 HA -0.00 0.38 0.95 -0.75 4.49 5.07 2nocA6 SER 50 HB2 -0.00 -0.22 0.15 -0.04 3.95 3.84 2nocA6 SER 50 HB3 -0.00 0.07 0.16 -0.04 3.93 4.12 2nocA6 PRO 51 HA -0.01 0.10 0.32 -0.51 4.44 4.33 2nocA6 PRO 51 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 2nocA6 PRO 51 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 2nocA6 PRO 51 HG2 -0.00 -0.05 0.15 -0.04 2.03 2.08 2nocA6 PRO 51 HG3 -0.00 0.11 0.13 -0.04 2.03 2.23 2nocA6 PRO 51 HD2 -0.00 0.05 0.29 -0.04 3.68 3.98 2nocA6 PRO 51 HD3 -0.00 0.54 0.29 -0.04 3.65 4.43 2nocA6 LEU 52 H -0.01 0.17 -0.09 -0.55 8.37 7.90 2nocA6 LEU 52 HA -0.01 0.15 0.53 -0.75 4.35 4.26 2nocA6 LEU 52 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.65 2nocA6 LEU 52 HB3 -0.00 0.06 0.02 -0.04 1.64 1.67 2nocA6 LEU 52 HG -0.01 0.04 0.00 -0.04 1.64 1.63 2nocA6 LEU 52 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 2nocA6 LEU 52 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 2nocA6 ASP 53 H -0.01 0.03 -0.30 -0.55 8.40 7.58 2nocA6 ASP 53 HA -0.01 0.12 0.42 -0.75 4.63 4.41 2nocA6 ASP 53 HB2 -0.00 0.03 0.13 -0.04 2.71 2.82 2nocA6 ASP 53 HB3 -0.01 -0.05 0.23 -0.04 2.70 2.83 2nocA6 ALA 54 H -0.01 0.77 -0.05 -0.55 8.40 8.57 2nocA6 ALA 54 HA -0.02 0.05 0.39 -0.75 4.34 4.01 2nocA6 ALA 54 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.34 2nocA6 ARG 55 H -0.01 0.28 -0.49 -0.55 8.46 7.68 2nocA6 ARG 55 HA -0.02 0.01 0.47 -0.75 4.34 4.05 2nocA6 ARG 55 HB2 -0.01 0.14 0.22 -0.04 1.90 2.20 2nocA6 ARG 55 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 2nocA6 ARG 55 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 2nocA6 ARG 55 HG3 -0.01 0.36 0.11 -0.04 1.67 2.09 2nocA6 ARG 55 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2nocA6 ARG 55 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2nocA6 GLU 56 H -0.01 0.54 -0.11 -0.55 8.60 8.47 2nocA6 GLU 56 HA -0.00 0.03 0.36 -0.75 4.29 3.93 2nocA6 GLU 56 HB2 -0.01 0.09 0.18 -0.04 2.09 2.32 2nocA6 GLU 56 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.94 2nocA6 GLU 56 HG2 -0.00 0.05 0.06 -0.04 2.34 2.40 2nocA6 GLU 56 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 2nocA6 ASP 57 H -0.01 0.38 -0.37 -0.55 8.40 7.85 2nocA6 ASP 57 HA -0.01 0.06 0.39 -0.75 4.63 4.32 2nocA6 ASP 57 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 2nocA6 ASP 57 HB3 -0.02 0.08 0.13 -0.04 2.70 2.85 2nocA6 LEU 58 H -0.02 0.49 -0.23 -0.55 8.37 8.07 2nocA6 LEU 58 HA -0.02 0.06 0.32 -0.75 4.35 3.96 2nocA6 LEU 58 HB2 -0.02 0.11 0.15 -0.04 1.64 1.83 2nocA6 LEU 58 HB3 -0.02 -0.06 -0.15 -0.04 1.64 1.36 2nocA6 LEU 58 HG -0.04 0.13 -0.07 -0.04 1.64 1.62 2nocA6 LEU 58 HD13 -0.06 -0.05 -0.28 -0.04 0.93 0.50 2nocA6 LEU 58 HD23 -0.05 -0.01 -0.35 -0.04 0.89 0.44 2nocA6 ILE 59 H -0.01 0.85 -0.01 -0.55 8.25 8.53 2nocA6 ILE 59 HA 0.00 -0.02 0.27 -0.75 4.18 3.68 2nocA6 ILE 59 HB 0.00 0.03 0.07 -0.04 1.89 1.95 2nocA6 ILE 59 HG12 -0.00 -0.05 -0.07 -0.04 1.49 1.33 2nocA6 ILE 59 HG13 -0.01 0.02 0.05 -0.04 1.21 1.23 2nocA6 ILE 59 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 2nocA6 ILE 59 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 2nocA6 LYS 60 H 0.00 0.54 -0.25 -0.55 8.42 8.16 2nocA6 LYS 60 HA 0.02 0.08 0.47 -0.75 4.32 4.13 2nocA6 LYS 60 HB2 -0.00 0.16 0.13 -0.04 1.87 2.12 2nocA6 LYS 60 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 2nocA6 LYS 60 HG2 0.00 0.02 0.08 -0.04 1.46 1.52 2nocA6 LYS 60 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.37 2nocA6 LYS 60 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2nocA6 LYS 60 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2nocA6 LYS 60 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2nocA6 LYS 60 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2nocA6 LYS 61 H 0.00 0.35 -0.37 -0.55 8.42 7.85 2nocA6 LYS 61 HA 0.01 0.06 0.56 -0.75 4.32 4.19 2nocA6 LYS 61 HB2 -0.00 0.16 0.24 -0.04 1.87 2.23 2nocA6 LYS 61 HB3 -0.00 -0.05 -0.04 -0.04 1.79 1.66 2nocA6 LYS 61 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 2nocA6 LYS 61 HG3 -0.00 0.03 0.05 -0.04 1.46 1.49 2nocA6 LYS 61 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 2nocA6 LYS 61 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.56 2nocA6 LYS 61 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2nocA6 LYS 61 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2nocA6 ALA 62 H 0.01 0.83 -0.01 -0.55 8.40 8.68 2nocA6 ALA 62 HA 0.02 0.05 0.52 -0.75 4.34 4.17 2nocA6 ALA 62 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2nocA6 ASP 63 H 0.04 0.55 -0.29 -0.55 8.40 8.15 2nocA6 ASP 63 HA 0.11 0.05 0.42 -0.75 4.63 4.45 2nocA6 ASP 63 HB2 0.06 0.12 0.02 -0.04 2.71 2.88 2nocA6 ASP 63 HB3 0.05 0.11 0.13 -0.04 2.70 2.95 2nocA6 GLU 64 H 0.05 0.42 -0.30 -0.55 8.60 8.23 2nocA6 GLU 64 HA 0.07 0.02 0.48 -0.75 4.29 4.11 2nocA6 GLU 64 HB2 0.02 0.05 0.25 -0.04 2.09 2.37 2nocA6 GLU 64 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 2nocA6 GLU 64 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2nocA6 GLU 64 HG3 0.01 0.25 0.05 -0.04 2.34 2.60 2nocA6 LYS 65 H 0.06 0.22 -0.69 -0.55 8.42 7.45 2nocA6 LYS 65 HA 0.04 0.10 0.70 -0.75 4.32 4.41 2nocA6 LYS 65 HB2 0.02 0.02 0.08 -0.04 1.87 1.94 2nocA6 LYS 65 HB3 0.02 0.07 0.10 -0.04 1.79 1.94 2nocA6 LYS 65 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 2nocA6 LYS 65 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 2nocA6 LYS 65 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 2nocA6 LYS 65 HD3 0.01 0.04 0.13 -0.04 1.68 1.82 2nocA6 LYS 65 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2nocA6 LYS 65 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2nocA6 GLY 66 H 0.11 0.21 -0.48 -0.55 8.43 7.73 2nocA6 GLY 66 HA2 -0.20 0.06 0.33 -0.51 4.01 3.70 2nocA6 GLY 66 HA3 -0.15 0.10 0.66 -0.51 4.01 4.11 2nocA6 ALA 67 H 0.02 0.41 -0.02 -0.55 8.40 8.27 2nocA6 ALA 67 HA 0.03 0.01 0.22 -0.75 4.34 3.84 2nocA6 ALA 67 HB3 0.04 -0.01 -0.11 -0.04 1.41 1.29 2nocA6 ASP 68 H 0.13 0.51 0.51 -0.55 8.40 9.01 2nocA6 ASP 68 HA 0.08 0.01 0.90 -0.75 4.63 4.86 2nocA6 ASP 68 HB2 0.36 -0.03 0.23 -0.04 2.71 3.23 2nocA6 ASP 68 HB3 0.32 0.00 0.00 -0.04 2.70 2.98 2nocA6 VAL 69 H 0.21 0.56 0.32 -0.55 8.24 8.78 2nocA6 VAL 69 HA 0.05 0.29 1.07 -0.75 4.13 4.78 2nocA6 VAL 69 HB -0.04 -0.04 0.02 -0.04 2.12 2.01 2nocA6 VAL 69 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 2nocA6 VAL 69 HG23 -0.17 -0.00 -0.23 -0.04 0.95 0.51 2nocA6 VAL 70 H 0.01 0.77 0.23 -0.55 8.24 8.71 2nocA6 VAL 70 HA 0.05 0.16 0.96 -0.75 4.13 4.55 2nocA6 VAL 70 HB -0.00 -0.04 -0.19 -0.04 2.12 1.85 2nocA6 VAL 70 HG13 0.03 0.00 -0.34 -0.04 0.97 0.62 2nocA6 VAL 70 HG23 -0.00 0.00 -0.32 -0.04 0.95 0.59 2nocA6 VAL 71 H -0.01 0.53 0.11 -0.55 8.24 8.32 2nocA6 VAL 71 HA -0.15 0.13 0.97 -0.75 4.13 4.34 2nocA6 VAL 71 HB -0.10 0.03 0.28 -0.04 2.12 2.29 2nocA6 VAL 71 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.55 2nocA6 VAL 71 HG23 -0.59 0.01 -0.14 -0.04 0.95 0.19 2nocA6 LEU 72 H -0.07 0.21 0.02 -0.55 8.37 7.98 2nocA6 LEU 72 HA -0.04 0.09 0.66 -0.75 4.35 4.31 2nocA6 LEU 72 HB2 -0.04 0.02 0.16 -0.04 1.64 1.74 2nocA6 LEU 72 HB3 -0.03 0.01 0.00 -0.04 1.64 1.59 2nocA6 LEU 72 HG -0.03 -0.01 -0.10 -0.04 1.64 1.46 2nocA6 LEU 72 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 2nocA6 LEU 72 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 2nocA6 THR 73 H -0.03 0.22 0.29 -0.55 8.28 8.21 2nocA6 THR 73 HA -0.03 0.10 0.74 -0.75 4.39 4.45 2nocA6 THR 73 HB 0.00 0.09 0.01 -0.04 4.32 4.38 2nocA6 THR 73 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.17 2nocA6 SER 74 H -0.02 0.45 0.22 -0.55 8.46 8.55 2nocA6 SER 74 HA -0.04 -0.39 0.45 -0.75 4.49 3.76 2nocA6 SER 74 HB2 -0.02 -0.16 0.02 -0.04 3.95 3.75 2nocA6 SER 74 HB3 -0.03 -0.01 -0.13 -0.04 3.93 3.72 2nocA6 GLY 75 H -0.01 0.06 -0.03 -0.55 8.43 7.91 2nocA6 GLY 75 HA2 0.03 0.22 0.78 -0.51 4.01 4.53 2nocA6 GLY 75 HA3 0.04 0.00 0.27 -0.51 4.01 3.81 2nocA6 GLN 76 H 0.01 0.27 -0.02 -0.55 8.47 8.18 2nocA6 GLN 76 HA 0.00 0.04 0.38 -0.75 4.36 4.03 2nocA6 GLN 76 HB2 0.00 0.05 0.08 -0.04 2.15 2.23 2nocA6 GLN 76 HB3 0.00 0.02 0.21 -0.04 2.02 2.21 2nocA6 GLN 76 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.32 2nocA6 GLN 76 HG3 -0.00 0.01 0.01 -0.04 2.39 2.36 2nocA6 GLN 76 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 2nocA6 GLN 76 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2nocA6 THR 77 H 0.01 0.38 0.15 -0.55 8.28 8.27 2nocA6 THR 77 HA 0.01 0.20 0.34 -0.75 4.39 4.18 2nocA6 THR 77 HB 0.01 -0.25 -0.10 -0.04 4.32 3.94 2nocA6 THR 77 HG23 0.01 0.01 -0.03 -0.04 1.22 1.16 2nocA6 GLU 78 H 0.01 0.08 -0.15 -0.55 8.60 7.99 2nocA6 GLU 78 HA 0.00 0.07 0.46 -0.75 4.29 4.06 2nocA6 GLU 78 HB2 0.00 0.21 -0.37 -0.04 2.09 1.89 2nocA6 GLU 78 HB3 0.00 -0.15 0.07 -0.04 1.99 1.87 2nocA6 GLU 78 HG2 0.00 0.01 0.15 -0.04 2.34 2.46 2nocA6 GLU 78 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 2nocA6 ASN 79 H 0.00 0.09 0.11 -0.55 8.53 8.19 2nocA6 ASN 79 HA 0.00 0.49 0.88 -0.75 4.76 5.37 2nocA6 ASN 79 HB2 0.00 -0.00 0.06 -0.04 2.88 2.90 2nocA6 ASN 79 HB3 0.00 -0.07 0.15 -0.04 2.79 2.84 2nocA6 ASN 79 HD21 0.00 -0.07 -0.00 -0.04 7.03 6.92 2nocA6 ASN 79 HD22 0.00 0.12 0.04 -0.04 7.74 7.86 2nocA6 LYS 80 H 0.01 0.03 0.09 -0.55 8.42 7.99 2nocA6 LYS 80 HA 0.02 0.28 0.51 -0.75 4.32 4.36 2nocA6 LYS 80 HB2 0.01 0.06 0.21 -0.04 1.87 2.11 2nocA6 LYS 80 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 2nocA6 LYS 80 HG2 0.01 -0.12 0.11 -0.04 1.46 1.42 2nocA6 LYS 80 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2nocA6 LYS 80 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 2nocA6 LYS 80 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2nocA6 LYS 80 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2nocA6 LYS 80 HE3 0.01 0.03 0.06 -0.04 2.99 3.04 2nocA6 ILE 81 H 0.01 0.61 -0.85 -0.55 8.25 7.48 2nocA6 ILE 81 HA 0.03 0.08 0.41 -0.75 4.18 3.95 2nocA6 ILE 81 HB 0.00 -0.01 -0.19 -0.04 1.89 1.66 2nocA6 ILE 81 HG12 0.00 0.25 -0.23 -0.04 1.49 1.47 2nocA6 ILE 81 HG13 -0.00 -0.11 -0.08 -0.04 1.21 0.98 2nocA6 ILE 81 HG23 0.01 -0.04 -0.23 -0.04 0.93 0.63 2nocA6 ILE 81 HD13 -0.01 -0.01 -0.31 -0.04 0.88 0.51 2nocA6 HIS 82 H 0.11 0.20 0.09 -0.55 8.41 8.26 2nocA6 HIS 82 HA -0.00 0.20 1.03 -0.75 4.63 5.10 2nocA6 HIS 82 HB2 -0.00 -0.01 0.10 -0.04 3.26 3.31 2nocA6 HIS 82 HB3 -0.00 -0.03 0.18 -0.04 3.20 3.30 2nocA6 HIS 82 HD2 -0.00 -0.04 -0.10 -0.04 6.97 6.78 2nocA6 HIS 82 HE1 -0.00 -0.05 -0.10 -0.04 7.75 7.55 2nocA6 GLY 83 H -0.15 0.23 -0.13 -0.55 8.43 7.84 2nocA6 GLY 83 HA2 -0.09 -0.10 0.36 -0.51 4.01 3.67 2nocA6 GLY 83 HA3 -0.12 0.02 0.19 -0.51 4.01 3.59 2nocA6 THR 84 H -0.08 0.07 0.24 -0.55 8.28 7.96 2nocA6 THR 84 HA -0.10 0.27 0.81 -0.75 4.39 4.61 2nocA6 THR 84 HB -0.01 -0.02 0.03 -0.04 4.32 4.27 2nocA6 THR 84 HG23 -0.03 0.06 -0.05 -0.04 1.22 1.15 2nocA6 ALA 85 H -0.04 0.87 0.30 -0.55 8.40 8.99 2nocA6 ALA 85 HA -0.03 0.05 0.83 -0.75 4.34 4.44 2nocA6 ALA 85 HB3 -0.03 -0.00 -0.16 -0.04 1.41 1.18 2nocA6 ASP 86 H -0.02 0.64 0.36 -0.55 8.40 8.84 2nocA6 ASP 86 HA -0.02 0.12 1.12 -0.75 4.63 5.09 2nocA6 ASP 86 HB2 0.01 -0.02 0.09 -0.04 2.71 2.76 2nocA6 ASP 86 HB3 0.04 -0.01 0.21 -0.04 2.70 2.90 2nocA6 ILE 87 H -0.07 0.42 0.35 -0.55 8.25 8.40 2nocA6 ILE 87 HA 0.10 0.13 1.01 -0.75 4.18 4.67 2nocA6 ILE 87 HB 0.04 0.05 0.06 -0.04 1.89 2.00 2nocA6 ILE 87 HG12 -0.04 0.18 0.17 -0.04 1.49 1.76 2nocA6 ILE 87 HG13 -0.04 -0.07 -0.12 -0.04 1.21 0.93 2nocA6 ILE 87 HG23 0.01 -0.04 -0.21 -0.04 0.93 0.65 2nocA6 ILE 87 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.75 2nocA6 TYR 88 H 0.23 0.84 0.45 -0.55 8.29 9.25 2nocA6 TYR 88 HA 0.11 0.24 1.11 -0.75 4.56 5.27 2nocA6 TYR 88 HB2 0.12 -0.06 0.01 -0.04 3.06 3.09 2nocA6 TYR 88 HB3 0.26 0.03 0.00 -0.04 2.98 3.24 2nocA6 TYR 88 HD2 0.15 0.01 -0.35 -0.04 7.15 6.91 2nocA6 TYR 88 HE2 0.15 -0.00 -0.18 -0.04 6.85 6.78 2nocA6 LYS 89 H 0.25 0.81 0.41 -0.55 8.42 9.34 2nocA6 LYS 89 HA 0.13 -0.05 1.06 -0.75 4.32 4.70 2nocA6 LYS 89 HB2 0.02 -0.00 -0.12 -0.04 1.87 1.72 2nocA6 LYS 89 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.76 2nocA6 LYS 89 HG2 -0.05 -0.00 -0.06 -0.04 1.46 1.31 2nocA6 LYS 89 HG3 -0.07 0.24 -0.14 -0.04 1.46 1.45 2nocA6 LYS 89 HD2 -0.04 -0.28 0.22 -0.04 1.69 1.55 2nocA6 LYS 89 HD3 -0.07 0.11 -0.10 -0.04 1.68 1.57 2nocA6 LYS 89 HE2 -0.15 -0.04 0.07 -0.04 2.99 2.83 2nocA6 LYS 89 HE3 -0.13 0.03 0.07 -0.04 2.99 2.91 2nocA6 LYS 90 H -0.10 0.13 0.20 -0.55 8.42 8.11 2nocA6 LYS 90 HA -1.24 0.08 0.55 -0.75 4.32 2.96 2nocA6 LYS 90 HB2 -0.31 -0.10 0.13 -0.04 1.87 1.55 2nocA6 LYS 90 HB3 -0.23 0.03 0.10 -0.04 1.79 1.65 2nocA6 LYS 90 HG2 -0.28 0.31 -0.05 -0.04 1.46 1.40 2nocA6 LYS 90 HG3 -0.52 -0.02 0.08 -0.04 1.46 0.96 2nocA6 LYS 90 HD2 -0.17 -0.00 -0.05 -0.04 1.69 1.43 2nocA6 LYS 90 HD3 -0.09 0.01 -0.04 -0.04 1.68 1.51 2nocA6 LYS 90 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2nocA6 LYS 90 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 2nocA6 LYS 91 H -0.39 0.51 0.34 -0.55 8.42 8.32 2nocA6 LYS 91 HA -0.09 0.12 0.53 -0.75 4.32 4.12 2nocA6 LYS 91 HB2 -0.08 0.20 0.05 -0.04 1.87 1.99 2nocA6 LYS 91 HB3 -0.04 -0.23 0.12 -0.04 1.79 1.60 2nocA6 LYS 91 HG2 -0.02 -0.04 -0.15 -0.04 1.46 1.21 2nocA6 LYS 91 HG3 -0.03 -0.03 -0.53 -0.04 1.46 0.82 2nocA6 LYS 91 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2nocA6 LYS 91 HD3 0.01 -0.12 -0.00 -0.04 1.68 1.52 2nocA6 LYS 91 HE2 0.02 -0.15 -0.04 -0.04 2.99 2.78 2nocA6 LYS 91 HE3 0.05 0.50 -0.07 -0.04 2.99 3.43 2nocA6 LEU 92 H -0.04 0.15 0.11 -0.55 8.37 8.05 2nocA6 LEU 92 HA -0.04 0.18 0.49 -0.75 4.35 4.21 2nocA6 LEU 92 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 2nocA6 LEU 92 HB3 0.02 0.00 0.13 -0.04 1.64 1.76 2nocA6 LEU 92 HG -0.03 -0.02 0.05 -0.04 1.64 1.60 2nocA6 LEU 92 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2nocA6 LEU 92 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.79 2nocA6 GLU 93 H -0.02 0.01 -0.48 -0.55 8.60 7.57 2nocA6 GLU 93 HA -0.12 0.11 0.60 -0.75 4.29 4.12 2nocA6 GLU 93 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 2nocA6 GLU 93 HB3 0.06 0.00 0.09 -0.04 1.99 2.10 2nocA6 GLU 93 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 2nocA6 GLU 93 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 2nocA6 HIS 94 H -0.08 0.46 -0.07 -0.55 8.41 8.17 2nocA6 HIS 94 HA -0.07 0.18 0.91 -0.75 4.63 4.91 2nocA6 HIS 94 HB2 -0.05 0.01 0.02 -0.04 3.26 3.19 2nocA6 HIS 94 HB3 -0.09 0.07 -0.09 -0.04 3.20 3.04 2nocA6 HIS 94 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2nocA6 HIS 94 HE1 -0.07 -0.03 0.04 -0.04 7.75 7.64 2nocA6 HIS 95 H 0.07 0.26 -0.08 -0.55 8.41 8.11 2nocA6 HIS 95 HA -0.06 0.12 0.97 -0.75 4.63 4.91 2nocA6 HIS 95 HB2 0.09 0.01 0.08 -0.04 3.26 3.41 2nocA6 HIS 95 HB3 0.18 -0.02 -0.02 -0.04 3.20 3.30 2nocA6 HIS 95 HD2 -0.08 0.01 0.02 -0.04 6.97 6.86 2nocA6 HIS 95 HE1 -0.00 -0.00 -0.05 -0.04 7.75 7.66 2nocA6 HIS 96 H 0.02 0.13 0.07 -0.55 8.41 8.08 2nocA6 HIS 96 HA 0.13 0.03 0.29 -0.75 4.63 4.33 2nocA6 HIS 96 HB2 0.10 0.27 0.22 -0.04 3.26 3.82 2nocA6 HIS 96 HB3 0.06 -0.13 0.18 -0.04 3.20 3.27 2nocA6 HIS 96 HD2 0.07 -0.01 -0.33 -0.04 6.97 6.66 2nocA6 HIS 96 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2nocA6 HIS 97 H 0.14 0.15 -0.02 -0.55 8.41 8.15 2nocA6 HIS 97 HA 0.07 0.21 0.44 -0.75 4.63 4.60 2nocA6 HIS 97 HB2 0.02 0.01 0.12 -0.04 3.26 3.38 2nocA6 HIS 97 HB3 0.06 0.12 -0.23 -0.04 3.20 3.11 2nocA6 HIS 97 HD2 0.07 -0.03 -0.16 -0.04 6.97 6.81 2nocA6 HIS 97 HE1 0.09 -0.01 -0.03 -0.04 7.75 7.76 2nocA6 HIS 98 H 0.26 0.18 -0.02 -0.55 8.41 8.28 2nocA6 HIS 98 HA -0.01 0.05 0.37 -0.75 4.63 4.28 2nocA6 HIS 98 HB2 0.02 0.14 0.41 -0.04 3.26 3.79 2nocA6 HIS 98 HB3 0.02 0.04 0.12 -0.04 3.20 3.34 2nocA6 HIS 98 HD2 0.05 -0.03 -0.07 -0.04 6.97 6.88 2nocA6 HIS 98 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2nocA6 HIS 99 H 0.10 0.27 0.17 -0.55 8.41 8.41 2nocA6 HIS 99 HA -0.32 0.06 0.07 -0.75 4.63 3.69 2nocA6 HIS 99 HB2 -0.05 0.24 0.06 -0.04 3.26 3.48 2nocA6 HIS 99 HB3 -0.01 -0.03 -0.09 -0.04 3.20 3.02 2nocA6 HIS 99 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 2nocA6 HIS 99 HE1 0.01 -0.01 0.00 -0.04 7.75 7.72