============================================================================= 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 -27.582 -45.850 7.989 -99.200 -91.000 PHE 14 1.000 -14.810 -27.100 0.747 -99.200 -91.000 TYR 20 0.840 -2.607 -9.997 -0.361 -99.200 -91.000 PHE 30 1.000 14.483 -0.260 1.696 -99.200 -91.000 TYR 37 0.840 13.477 -7.967 3.502 -99.200 -91.000 HIS 82 0.900 7.295 9.944 -14.734 -99.200 -91.000 TYR 88 0.840 15.056 -3.722 -2.035 -99.200 -91.000 HIS 94 0.900 15.092 -18.137 8.694 -99.200 -91.000 HIS 95 0.900 21.444 -9.991 9.794 -99.200 -91.000 HIS 96 0.900 20.556 -13.873 16.568 -99.200 -91.000 HIS 97 0.900 13.601 -10.038 14.854 -99.200 -91.000 HIS 98 0.900 14.588 -14.525 20.614 -99.200 -91.000 HIS 99 0.900 9.158 -14.229 18.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nocA4 MET 1 HA 0.01 -0.10 0.14 -0.75 4.52 3.81 2nocA4 MET 1 HB2 0.01 0.03 -0.03 -0.04 2.15 2.11 2nocA4 MET 1 HB3 0.01 -0.08 0.04 -0.04 2.03 1.95 2nocA4 MET 1 HG2 0.00 0.00 0.01 -0.04 2.63 2.61 2nocA4 MET 1 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2nocA4 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2nocA4 LYS 2 H 0.01 0.03 0.05 -0.55 8.42 7.96 2nocA4 LYS 2 HA 0.02 -0.10 0.39 -0.75 4.32 3.88 2nocA4 LYS 2 HB2 0.01 -0.04 -0.11 -0.04 1.87 1.69 2nocA4 LYS 2 HB3 0.01 0.27 0.09 -0.04 1.79 2.11 2nocA4 LYS 2 HG2 0.01 0.01 0.00 -0.04 1.46 1.43 2nocA4 LYS 2 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 2nocA4 LYS 2 HD2 0.03 -0.08 0.01 -0.04 1.69 1.60 2nocA4 LYS 2 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2nocA4 LYS 2 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 2nocA4 LYS 2 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2nocA4 THR 3 H 0.03 -0.16 0.15 -0.55 8.28 7.75 2nocA4 THR 3 HA 0.03 0.12 0.39 -0.75 4.39 4.18 2nocA4 THR 3 HB 0.02 0.32 -0.14 -0.04 4.32 4.47 2nocA4 THR 3 HG23 0.02 -0.03 -0.27 -0.04 1.22 0.90 2nocA4 GLY 4 H 0.05 -0.13 0.12 -0.55 8.43 7.92 2nocA4 GLY 4 HA2 0.04 0.18 0.44 -0.51 4.01 4.15 2nocA4 GLY 4 HA3 0.03 0.00 0.40 -0.51 4.01 3.93 2nocA4 TYR 5 H 0.14 0.62 -0.02 -0.55 8.29 8.47 2nocA4 TYR 5 HA 0.00 0.14 0.88 -0.75 4.56 4.83 2nocA4 TYR 5 HB2 0.00 -0.05 -0.14 -0.04 3.06 2.83 2nocA4 TYR 5 HB3 0.00 0.03 0.02 -0.04 2.98 2.99 2nocA4 TYR 5 HD2 0.00 -0.03 -0.19 -0.04 7.15 6.90 2nocA4 TYR 5 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.71 2nocA4 LYS 6 H -0.46 0.21 0.14 -0.55 8.42 7.76 2nocA4 LYS 6 HA -0.04 0.17 0.94 -0.75 4.32 4.64 2nocA4 LYS 6 HB2 -0.14 -0.01 0.07 -0.04 1.87 1.74 2nocA4 LYS 6 HB3 -0.08 0.04 -0.06 -0.04 1.79 1.66 2nocA4 LYS 6 HG2 -0.04 -0.00 -0.06 -0.04 1.46 1.31 2nocA4 LYS 6 HG3 -0.03 0.06 -0.09 -0.04 1.46 1.37 2nocA4 LYS 6 HD2 -0.02 -0.00 -0.22 -0.04 1.69 1.41 2nocA4 LYS 6 HD3 -0.05 -0.19 -0.79 -0.04 1.68 0.61 2nocA4 LYS 6 HE2 -0.12 -0.04 0.01 -0.04 2.99 2.81 2nocA4 LYS 6 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2nocA4 VAL 7 H -0.01 0.18 0.13 -0.55 8.24 7.99 2nocA4 VAL 7 HA -0.04 0.16 0.83 -0.75 4.13 4.32 2nocA4 VAL 7 HB 0.16 0.02 -0.00 -0.04 2.12 2.25 2nocA4 VAL 7 HG13 0.04 0.00 0.07 -0.04 0.97 1.04 2nocA4 VAL 7 HG23 0.06 0.00 -0.09 -0.04 0.95 0.88 2nocA4 MET 8 H -0.02 0.32 0.22 -0.55 8.47 8.44 2nocA4 MET 8 HA -0.00 0.04 0.49 -0.75 4.52 4.29 2nocA4 MET 8 HB2 -0.03 0.11 -0.23 -0.04 2.15 1.97 2nocA4 MET 8 HB3 -0.03 0.03 -0.10 -0.04 2.03 1.88 2nocA4 MET 8 HG2 -0.01 -0.01 -0.19 -0.04 2.63 2.38 2nocA4 MET 8 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.55 2nocA4 MET 8 HE3 -0.02 0.01 -0.11 -0.04 2.10 1.94 2nocA4 LEU 9 H 0.00 0.05 0.12 -0.55 8.37 7.99 2nocA4 LEU 9 HA 0.01 0.21 0.85 -0.75 4.35 4.67 2nocA4 LEU 9 HB2 0.01 0.05 0.02 -0.04 1.64 1.69 2nocA4 LEU 9 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2nocA4 LEU 9 HG 0.01 -0.19 0.21 -0.04 1.64 1.63 2nocA4 LEU 9 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2nocA4 LEU 9 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2nocA4 GLY 10 H 0.00 0.04 0.20 -0.55 8.43 8.12 2nocA4 GLY 10 HA2 0.00 0.01 0.34 -0.51 4.01 3.86 2nocA4 GLY 10 HA3 0.01 0.21 0.79 -0.51 4.01 4.51 2nocA4 ALA 11 H -0.00 0.25 0.21 -0.55 8.40 8.31 2nocA4 ALA 11 HA -0.01 0.16 0.74 -0.75 4.34 4.48 2nocA4 ALA 11 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.33 2nocA4 LEU 12 H -0.03 0.28 0.17 -0.55 8.37 8.24 2nocA4 LEU 12 HA -0.16 0.14 0.74 -0.75 4.35 4.32 2nocA4 LEU 12 HB2 0.17 -0.03 0.01 -0.04 1.64 1.74 2nocA4 LEU 12 HB3 0.10 0.10 -0.13 -0.04 1.64 1.68 2nocA4 LEU 12 HG 0.03 -0.06 -0.04 -0.04 1.64 1.53 2nocA4 LEU 12 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 2nocA4 LEU 12 HD23 0.09 0.02 -0.09 -0.04 0.89 0.86 2nocA4 ALA 13 H -0.65 0.20 -0.00 -0.55 8.40 7.39 2nocA4 ALA 13 HA -0.09 0.05 0.41 -0.75 4.34 3.96 2nocA4 ALA 13 HB3 -0.12 0.06 0.04 -0.04 1.41 1.35 2nocA4 PHE 14 H 0.09 0.20 0.02 -0.55 8.34 8.10 2nocA4 PHE 14 HA 0.01 0.20 0.98 -0.75 4.62 5.04 2nocA4 PHE 14 HB2 0.00 0.01 0.19 -0.04 3.15 3.31 2nocA4 PHE 14 HB3 0.01 0.02 0.07 -0.04 3.06 3.11 2nocA4 PHE 14 HD2 0.00 0.01 -0.01 -0.04 7.28 7.24 2nocA4 PHE 14 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 2nocA4 PHE 14 HZ 0.00 0.04 0.00 -0.04 7.32 7.32 2nocA4 VAL 15 H 0.05 0.31 -0.04 -0.55 8.24 8.01 2nocA4 VAL 15 HA 0.07 -0.04 0.39 -0.75 4.13 3.80 2nocA4 VAL 15 HB 0.06 0.23 0.09 -0.04 2.12 2.45 2nocA4 VAL 15 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.75 2nocA4 VAL 15 HG23 0.03 0.00 -0.11 -0.04 0.95 0.83 2nocA4 VAL 16 H 0.04 -0.00 0.14 -0.55 8.24 7.87 2nocA4 VAL 16 HA 0.02 0.28 0.94 -0.75 4.13 4.62 2nocA4 VAL 16 HB 0.03 0.07 -0.03 -0.04 2.12 2.15 2nocA4 VAL 16 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 2nocA4 VAL 16 HG23 0.04 -0.03 0.03 -0.04 0.95 0.96 2nocA4 THR 17 H 0.04 -0.09 0.14 -0.55 8.28 7.81 2nocA4 THR 17 HA 0.03 0.01 0.37 -0.75 4.39 4.06 2nocA4 THR 17 HB 0.02 0.21 0.17 -0.04 4.32 4.68 2nocA4 THR 17 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.15 2nocA4 ASN 18 H 0.06 0.02 0.06 -0.55 8.53 8.12 2nocA4 ASN 18 HA 0.06 0.23 0.89 -0.75 4.76 5.19 2nocA4 ASN 18 HB2 0.09 0.09 0.02 -0.04 2.88 3.04 2nocA4 ASN 18 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.78 2nocA4 ASN 18 HD21 0.28 0.10 -0.26 -0.04 7.03 7.11 2nocA4 ASN 18 HD22 0.32 -0.03 -0.07 -0.04 7.74 7.92 2nocA4 VAL 19 H 0.10 0.23 0.14 -0.55 8.24 8.16 2nocA4 VAL 19 HA 0.04 0.16 0.97 -0.75 4.13 4.55 2nocA4 VAL 19 HB 0.03 0.01 -0.17 -0.04 2.12 1.95 2nocA4 VAL 19 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 2nocA4 VAL 19 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 2nocA4 TYR 20 H -0.14 0.27 0.13 -0.55 8.29 8.00 2nocA4 TYR 20 HA 0.02 0.07 0.34 -0.75 4.56 4.24 2nocA4 TYR 20 HB2 0.02 0.16 0.10 -0.04 3.06 3.30 2nocA4 TYR 20 HB3 0.01 0.17 0.08 -0.04 2.98 3.20 2nocA4 TYR 20 HD2 0.01 -0.06 -0.36 -0.04 7.15 6.70 2nocA4 TYR 20 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 2nocA4 ALA 21 H 0.10 0.27 0.06 -0.55 8.40 8.28 2nocA4 ALA 21 HA -0.03 0.12 0.65 -0.75 4.34 4.32 2nocA4 ALA 21 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 2nocA4 ALA 22 H 0.10 0.05 0.09 -0.55 8.40 8.10 2nocA4 ALA 22 HA 0.08 0.19 0.24 -0.75 4.34 4.10 2nocA4 ALA 22 HB3 0.08 -0.01 -0.10 -0.04 1.41 1.34 2nocA4 GLU 23 H 0.06 0.48 0.31 -0.55 8.60 8.90 2nocA4 GLU 23 HA 0.02 0.12 0.89 -0.75 4.29 4.57 2nocA4 GLU 23 HB2 0.03 0.12 -0.10 -0.04 2.09 2.10 2nocA4 GLU 23 HB3 0.03 0.01 0.07 -0.04 1.99 2.07 2nocA4 GLU 23 HG2 0.00 0.15 0.09 -0.04 2.34 2.55 2nocA4 GLU 23 HG3 0.01 -0.05 0.13 -0.04 2.34 2.39 2nocA4 ILE 24 H -0.01 0.12 0.18 -0.55 8.25 7.99 2nocA4 ILE 24 HA -0.06 0.37 0.81 -0.75 4.18 4.54 2nocA4 ILE 24 HB -0.03 -0.03 0.11 -0.04 1.89 1.90 2nocA4 ILE 24 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.41 2nocA4 ILE 24 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.14 2nocA4 ILE 24 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.81 2nocA4 ILE 24 HD13 -0.05 0.05 -0.09 -0.04 0.88 0.74 2nocA4 MET 25 H -0.13 0.27 0.25 -0.55 8.47 8.31 2nocA4 MET 25 HA -0.03 0.18 0.90 -0.75 4.52 4.82 2nocA4 MET 25 HB2 0.00 0.01 -0.01 -0.04 2.15 2.11 2nocA4 MET 25 HB3 0.01 -0.06 0.01 -0.04 2.03 1.95 2nocA4 MET 25 HG2 -0.01 0.03 -0.46 -0.04 2.63 2.15 2nocA4 MET 25 HG3 -0.02 0.01 -0.13 -0.04 2.56 2.39 2nocA4 MET 25 HE3 -0.04 -0.02 -0.06 -0.04 2.10 1.94 2nocA4 LYS 26 H -0.01 0.14 0.13 -0.55 8.42 8.13 2nocA4 LYS 26 HA -0.02 0.16 0.52 -0.75 4.32 4.22 2nocA4 LYS 26 HB2 0.00 -0.06 0.12 -0.04 1.87 1.88 2nocA4 LYS 26 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.79 2nocA4 LYS 26 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 2nocA4 LYS 26 HG3 -0.01 0.05 0.07 -0.04 1.46 1.53 2nocA4 LYS 26 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 2nocA4 LYS 26 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.67 2nocA4 LYS 26 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2nocA4 LYS 26 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 2nocA4 LYS 27 H -0.00 0.19 0.18 -0.55 8.42 8.24 2nocA4 LYS 27 HA 0.07 0.14 0.30 -0.75 4.32 4.08 2nocA4 LYS 27 HB2 0.00 0.07 0.15 -0.04 1.87 2.06 2nocA4 LYS 27 HB3 0.01 -0.06 0.17 -0.04 1.79 1.87 2nocA4 LYS 27 HG2 0.03 0.01 -0.27 -0.04 1.46 1.19 2nocA4 LYS 27 HG3 0.04 0.04 0.01 -0.04 1.46 1.52 2nocA4 LYS 27 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2nocA4 LYS 27 HD3 0.01 0.04 -0.03 -0.04 1.68 1.67 2nocA4 LYS 27 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2nocA4 LYS 27 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2nocA4 THR 28 H 0.01 0.08 -0.09 -0.55 8.28 7.73 2nocA4 THR 28 HA 0.00 0.14 0.33 -0.75 4.39 4.11 2nocA4 THR 28 HB 0.00 -0.06 0.09 -0.04 4.32 4.31 2nocA4 THR 28 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.13 2nocA4 ASP 29 H 0.01 0.03 -0.19 -0.55 8.40 7.70 2nocA4 ASP 29 HA -0.03 0.13 0.38 -0.75 4.63 4.36 2nocA4 ASP 29 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.74 2nocA4 ASP 29 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.70 2nocA4 PHE 30 H 0.09 0.62 -0.24 -0.55 8.34 8.25 2nocA4 PHE 30 HA -0.23 0.02 0.35 -0.75 4.62 4.01 2nocA4 PHE 30 HB2 -0.13 -0.04 -0.15 -0.04 3.15 2.78 2nocA4 PHE 30 HB3 -0.11 0.08 -0.02 -0.04 3.06 2.97 2nocA4 PHE 30 HD2 -0.19 -0.00 -0.14 -0.04 7.28 6.91 2nocA4 PHE 30 HE2 -0.20 -0.00 -0.16 -0.04 7.38 6.97 2nocA4 PHE 30 HZ -0.20 0.02 -0.19 -0.04 7.32 6.90 2nocA4 ASP 31 H -0.00 0.56 -0.20 -0.55 8.40 8.20 2nocA4 ASP 31 HA -0.31 0.03 0.41 -0.75 4.63 4.01 2nocA4 ASP 31 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.73 2nocA4 ASP 31 HB3 -0.04 0.13 0.18 -0.04 2.70 2.92 2nocA4 LYS 32 H -0.12 0.26 -0.44 -0.55 8.42 7.57 2nocA4 LYS 32 HA -0.10 0.11 0.59 -0.75 4.32 4.16 2nocA4 LYS 32 HB2 -0.06 0.04 0.21 -0.04 1.87 2.02 2nocA4 LYS 32 HB3 -0.04 -0.00 0.02 -0.04 1.79 1.72 2nocA4 LYS 32 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 2nocA4 LYS 32 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 2nocA4 LYS 32 HD2 -0.06 -0.09 -0.25 -0.04 1.69 1.25 2nocA4 LYS 32 HD3 -0.03 0.20 0.03 -0.04 1.68 1.84 2nocA4 LYS 32 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2nocA4 LYS 32 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2nocA4 VAL 33 H -0.23 0.61 0.00 -0.55 8.24 8.08 2nocA4 VAL 33 HA -0.14 0.10 0.56 -0.75 4.13 3.89 2nocA4 VAL 33 HB -0.45 -0.03 0.05 -0.04 2.12 1.65 2nocA4 VAL 33 HG13 -0.11 0.03 -0.01 -0.04 0.97 0.84 2nocA4 VAL 33 HG23 -0.44 0.03 -0.08 -0.04 0.95 0.43 2nocA4 ALA 34 H -0.49 0.40 -0.41 -0.55 8.40 7.36 2nocA4 ALA 34 HA -0.65 -0.01 0.41 -0.75 4.34 3.33 2nocA4 ALA 34 HB3 -0.72 0.05 0.02 -0.04 1.41 0.72 2nocA4 SER 35 H -0.20 0.24 -0.52 -0.55 8.46 7.44 2nocA4 SER 35 HA -0.06 0.10 0.55 -0.75 4.49 4.33 2nocA4 SER 35 HB2 -0.10 0.00 0.10 -0.04 3.95 3.91 2nocA4 SER 35 HB3 -0.13 0.16 0.10 -0.04 3.93 4.01 2nocA4 GLU 36 H -0.07 0.09 -0.40 -0.55 8.60 7.67 2nocA4 GLU 36 HA -0.03 0.09 0.58 -0.75 4.29 4.18 2nocA4 GLU 36 HB2 0.17 0.04 0.09 -0.04 2.09 2.35 2nocA4 GLU 36 HB3 0.06 -0.06 0.16 -0.04 1.99 2.11 2nocA4 GLU 36 HG2 -0.32 0.00 -0.03 -0.04 2.34 1.94 2nocA4 GLU 36 HG3 -0.14 0.10 0.14 -0.04 2.34 2.40 2nocA4 TYR 37 H 0.12 0.14 -0.57 -0.55 8.29 7.43 2nocA4 TYR 37 HA 0.02 0.08 0.96 -0.75 4.56 4.86 2nocA4 TYR 37 HB2 -0.10 0.07 0.01 -0.04 3.06 3.00 2nocA4 TYR 37 HB3 0.20 -0.13 0.02 -0.04 2.98 3.03 2nocA4 TYR 37 HD2 0.05 -0.09 -0.57 -0.04 7.15 6.50 2nocA4 TYR 37 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.64 2nocA4 THR 38 H 0.22 0.58 0.25 -0.55 8.28 8.79 2nocA4 THR 38 HA 0.13 0.14 0.79 -0.75 4.39 4.70 2nocA4 THR 38 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 2nocA4 THR 38 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2nocA4 LYS 39 H -0.10 0.19 0.15 -0.55 8.42 8.10 2nocA4 LYS 39 HA -0.47 0.11 0.88 -0.75 4.32 4.08 2nocA4 LYS 39 HB2 -1.45 0.02 0.10 -0.04 1.87 0.49 2nocA4 LYS 39 HB3 -0.32 0.00 0.17 -0.04 1.79 1.60 2nocA4 LYS 39 HG2 -0.19 -0.02 -0.17 -0.04 1.46 1.04 2nocA4 LYS 39 HG3 -0.29 -0.06 0.11 -0.04 1.46 1.18 2nocA4 LYS 39 HD2 -0.12 -0.09 -0.14 -0.04 1.69 1.30 2nocA4 LYS 39 HD3 -0.39 0.04 -0.04 -0.04 1.68 1.26 2nocA4 LYS 39 HE2 -0.16 0.03 -0.02 -0.04 2.99 2.80 2nocA4 LYS 39 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.83 2nocA4 ILE 40 H -0.12 0.21 0.25 -0.55 8.25 8.04 2nocA4 ILE 40 HA -0.05 0.17 0.74 -0.75 4.18 4.28 2nocA4 ILE 40 HB -0.02 0.01 0.07 -0.04 1.89 1.91 2nocA4 ILE 40 HG12 -0.03 -0.08 0.01 -0.04 1.49 1.35 2nocA4 ILE 40 HG13 -0.03 0.03 -0.19 -0.04 1.21 0.99 2nocA4 ILE 40 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.87 2nocA4 ILE 40 HD13 0.01 0.02 -0.21 -0.04 0.88 0.66 2nocA4 GLY 41 H -0.11 0.08 0.05 -0.55 8.43 7.91 2nocA4 GLY 41 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 2nocA4 GLY 41 HA3 -0.03 0.21 0.67 -0.51 4.01 4.35 2nocA4 THR 42 H -0.02 0.17 0.19 -0.55 8.28 8.07 2nocA4 THR 42 HA -0.01 0.15 1.13 -0.75 4.39 4.90 2nocA4 THR 42 HB -0.01 0.01 0.05 -0.04 4.32 4.33 2nocA4 THR 42 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2nocA4 ILE 43 H 0.00 0.66 0.42 -0.55 8.25 8.78 2nocA4 ILE 43 HA 0.00 0.23 0.96 -0.75 4.18 4.62 2nocA4 ILE 43 HB 0.01 0.02 0.11 -0.04 1.89 1.98 2nocA4 ILE 43 HG12 0.01 0.17 0.12 -0.04 1.49 1.74 2nocA4 ILE 43 HG13 0.00 -0.13 -0.19 -0.04 1.21 0.86 2nocA4 ILE 43 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 2nocA4 ILE 43 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 2nocA4 SER 44 H 0.01 0.28 0.21 -0.55 8.46 8.42 2nocA4 SER 44 HA 0.01 0.12 0.85 -0.75 4.49 4.71 2nocA4 SER 44 HB2 0.07 0.07 0.01 -0.04 3.95 4.05 2nocA4 SER 44 HB3 0.01 0.01 -0.10 -0.04 3.93 3.81 2nocA4 THR 45 H 0.06 0.65 0.22 -0.55 8.28 8.67 2nocA4 THR 45 HA 0.04 0.14 0.79 -0.75 4.39 4.61 2nocA4 THR 45 HB 0.04 0.04 -0.14 -0.04 4.32 4.22 2nocA4 THR 45 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 2nocA4 THR 46 H 0.03 0.19 -0.01 -0.55 8.28 7.94 2nocA4 THR 46 HA 0.02 0.28 0.55 -0.75 4.39 4.49 2nocA4 THR 46 HB -0.03 -0.03 0.16 -0.04 4.32 4.37 2nocA4 THR 46 HG23 -0.13 0.01 -0.05 -0.04 1.22 1.00 2nocA4 GLY 47 H 0.01 0.43 -0.00 -0.55 8.43 8.32 2nocA4 GLY 47 HA2 -0.01 0.10 0.28 -0.51 4.01 3.87 2nocA4 GLY 47 HA3 -0.00 -0.02 0.50 -0.51 4.01 3.98 2nocA4 GLU 48 H 0.00 0.15 0.01 -0.55 8.60 8.22 2nocA4 GLU 48 HA 0.01 0.17 0.78 -0.75 4.29 4.49 2nocA4 GLU 48 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 2nocA4 GLU 48 HB3 0.00 0.22 -0.00 -0.04 1.99 2.16 2nocA4 GLU 48 HG2 -0.00 -0.10 -0.06 -0.04 2.34 2.13 2nocA4 GLU 48 HG3 -0.00 -0.02 0.15 -0.04 2.34 2.43 2nocA4 MET 49 H 0.01 0.22 0.09 -0.55 8.47 8.24 2nocA4 MET 49 HA 0.00 0.22 0.76 -0.75 4.52 4.75 2nocA4 MET 49 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.07 2nocA4 MET 49 HB3 0.00 -0.10 0.10 -0.04 2.03 2.00 2nocA4 MET 49 HG2 0.00 -0.10 -0.44 -0.04 2.63 2.05 2nocA4 MET 49 HG3 0.01 0.02 -0.09 -0.04 2.56 2.46 2nocA4 MET 49 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.04 2nocA4 SER 50 H 0.00 0.13 0.12 -0.55 8.46 8.17 2nocA4 SER 50 HA 0.00 0.21 0.55 -0.75 4.49 4.51 2nocA4 SER 50 HB2 0.00 -0.15 0.13 -0.04 3.95 3.89 2nocA4 SER 50 HB3 0.00 0.03 0.12 -0.04 3.93 4.05 2nocA4 PRO 51 HA 0.01 0.13 0.30 -0.51 4.44 4.36 2nocA4 PRO 51 HB2 0.00 0.07 0.01 -0.04 2.28 2.33 2nocA4 PRO 51 HB3 0.00 0.02 0.14 -0.04 2.02 2.15 2nocA4 PRO 51 HG2 0.00 -0.02 0.15 -0.04 2.03 2.12 2nocA4 PRO 51 HG3 0.00 0.10 0.12 -0.04 2.03 2.22 2nocA4 PRO 51 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 2nocA4 PRO 51 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 2nocA4 LEU 52 H 0.00 0.17 -0.05 -0.55 8.37 7.94 2nocA4 LEU 52 HA 0.00 0.15 0.54 -0.75 4.35 4.28 2nocA4 LEU 52 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 2nocA4 LEU 52 HB3 0.00 0.00 0.06 -0.04 1.64 1.67 2nocA4 LEU 52 HG 0.00 0.00 0.05 -0.04 1.64 1.66 2nocA4 LEU 52 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 2nocA4 LEU 52 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.67 2nocA4 ASP 53 H 0.00 0.02 -0.32 -0.55 8.40 7.56 2nocA4 ASP 53 HA 0.01 0.12 0.28 -0.75 4.63 4.28 2nocA4 ASP 53 HB2 0.01 0.01 0.08 -0.04 2.71 2.76 2nocA4 ASP 53 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 2nocA4 ALA 54 H 0.01 0.70 -0.20 -0.55 8.40 8.35 2nocA4 ALA 54 HA 0.01 0.08 0.42 -0.75 4.34 4.09 2nocA4 ALA 54 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 2nocA4 ARG 55 H 0.01 0.29 -0.41 -0.55 8.46 7.80 2nocA4 ARG 55 HA 0.00 0.04 0.46 -0.75 4.34 4.09 2nocA4 ARG 55 HB2 0.00 0.10 0.24 -0.04 1.90 2.20 2nocA4 ARG 55 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 2nocA4 ARG 55 HG2 -0.00 -0.07 0.01 -0.04 1.67 1.57 2nocA4 ARG 55 HG3 0.00 0.16 0.07 -0.04 1.67 1.86 2nocA4 ARG 55 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2nocA4 ARG 55 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2nocA4 GLU 56 H 0.01 0.69 -0.06 -0.55 8.60 8.68 2nocA4 GLU 56 HA 0.01 0.01 0.39 -0.75 4.29 3.95 2nocA4 GLU 56 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 2nocA4 GLU 56 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 2nocA4 GLU 56 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 2nocA4 GLU 56 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 2nocA4 ASP 57 H 0.01 0.38 -0.45 -0.55 8.40 7.79 2nocA4 ASP 57 HA 0.01 0.04 0.39 -0.75 4.63 4.31 2nocA4 ASP 57 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 2nocA4 ASP 57 HB3 0.01 0.11 0.13 -0.04 2.70 2.90 2nocA4 LEU 58 H 0.01 0.49 -0.27 -0.55 8.37 8.05 2nocA4 LEU 58 HA 0.01 0.05 0.40 -0.75 4.35 4.05 2nocA4 LEU 58 HB2 0.01 0.14 0.18 -0.04 1.64 1.92 2nocA4 LEU 58 HB3 0.01 -0.07 -0.13 -0.04 1.64 1.41 2nocA4 LEU 58 HG 0.01 0.12 -0.05 -0.04 1.64 1.68 2nocA4 LEU 58 HD13 0.01 -0.04 -0.26 -0.04 0.93 0.60 2nocA4 LEU 58 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 2nocA4 ILE 59 H 0.01 0.75 -0.07 -0.55 8.25 8.40 2nocA4 ILE 59 HA 0.02 -0.01 0.23 -0.75 4.18 3.66 2nocA4 ILE 59 HB 0.02 0.03 0.10 -0.04 1.89 2.00 2nocA4 ILE 59 HG12 0.00 -0.06 -0.10 -0.04 1.49 1.29 2nocA4 ILE 59 HG13 0.01 0.09 0.01 -0.04 1.21 1.28 2nocA4 ILE 59 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 2nocA4 ILE 59 HD13 0.00 -0.03 -0.24 -0.04 0.88 0.56 2nocA4 LYS 60 H 0.02 0.74 -0.13 -0.55 8.42 8.50 2nocA4 LYS 60 HA 0.07 0.03 0.36 -0.75 4.32 4.01 2nocA4 LYS 60 HB2 0.02 0.13 0.10 -0.04 1.87 2.09 2nocA4 LYS 60 HB3 0.04 -0.03 0.00 -0.04 1.79 1.76 2nocA4 LYS 60 HG2 0.04 0.01 0.08 -0.04 1.46 1.54 2nocA4 LYS 60 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.40 2nocA4 LYS 60 HD2 0.11 0.01 -0.01 -0.04 1.69 1.76 2nocA4 LYS 60 HD3 0.09 -0.02 -0.03 -0.04 1.68 1.67 2nocA4 LYS 60 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 2nocA4 LYS 60 HE3 0.06 0.03 -0.02 -0.04 2.99 3.01 2nocA4 LYS 61 H 0.01 0.43 -0.35 -0.55 8.42 7.96 2nocA4 LYS 61 HA -0.02 0.05 0.47 -0.75 4.32 4.06 2nocA4 LYS 61 HB2 0.00 0.52 0.25 -0.04 1.87 2.59 2nocA4 LYS 61 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 2nocA4 LYS 61 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2nocA4 LYS 61 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2nocA4 LYS 61 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2nocA4 LYS 61 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 2nocA4 LYS 61 HE2 0.00 0.06 -0.06 -0.04 2.99 2.95 2nocA4 LYS 61 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2nocA4 ALA 62 H 0.01 0.62 -0.08 -0.55 8.40 8.41 2nocA4 ALA 62 HA 0.01 0.07 0.47 -0.75 4.34 4.13 2nocA4 ALA 62 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 2nocA4 ASP 63 H 0.04 0.57 -0.24 -0.55 8.40 8.23 2nocA4 ASP 63 HA 0.10 -0.03 0.47 -0.75 4.63 4.41 2nocA4 ASP 63 HB2 0.09 0.14 0.12 -0.04 2.71 3.02 2nocA4 ASP 63 HB3 0.12 0.18 0.18 -0.04 2.70 3.14 2nocA4 GLU 64 H -0.02 0.48 -0.29 -0.55 8.60 8.23 2nocA4 GLU 64 HA -0.36 0.00 0.36 -0.75 4.29 3.54 2nocA4 GLU 64 HB2 -0.07 0.07 0.26 -0.04 2.09 2.30 2nocA4 GLU 64 HB3 -0.13 -0.04 -0.02 -0.04 1.99 1.76 2nocA4 GLU 64 HG2 -0.35 -0.05 0.02 -0.04 2.34 1.92 2nocA4 GLU 64 HG3 -0.11 0.15 0.04 -0.04 2.34 2.38 2nocA4 LYS 65 H -0.03 0.43 -0.25 -0.55 8.42 8.02 2nocA4 LYS 65 HA -0.03 0.01 0.43 -0.75 4.32 3.98 2nocA4 LYS 65 HB2 -0.01 0.00 0.09 -0.04 1.87 1.91 2nocA4 LYS 65 HB3 -0.00 0.06 0.05 -0.04 1.79 1.86 2nocA4 LYS 65 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.31 2nocA4 LYS 65 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 2nocA4 LYS 65 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 2nocA4 LYS 65 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.48 2nocA4 LYS 65 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2nocA4 LYS 65 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.88 2nocA4 GLY 66 H 0.01 0.18 -0.53 -0.55 8.43 7.55 2nocA4 GLY 66 HA2 0.05 0.06 0.28 -0.51 4.01 3.89 2nocA4 GLY 66 HA3 0.02 0.17 0.93 -0.51 4.01 4.61 2nocA4 ALA 67 H 0.06 0.21 0.20 -0.55 8.40 8.33 2nocA4 ALA 67 HA 0.07 0.16 0.85 -0.75 4.34 4.68 2nocA4 ALA 67 HB3 0.08 -0.00 -0.15 -0.04 1.41 1.29 2nocA4 ASP 68 H 0.14 0.43 0.38 -0.55 8.40 8.81 2nocA4 ASP 68 HA 0.10 0.15 0.75 -0.75 4.63 4.88 2nocA4 ASP 68 HB2 0.06 -0.03 0.13 -0.04 2.71 2.82 2nocA4 ASP 68 HB3 0.25 0.02 0.14 -0.04 2.70 3.07 2nocA4 VAL 69 H 0.27 0.55 0.33 -0.55 8.24 8.84 2nocA4 VAL 69 HA 0.10 0.29 1.06 -0.75 4.13 4.83 2nocA4 VAL 69 HB 0.24 -0.04 0.04 -0.04 2.12 2.32 2nocA4 VAL 69 HG13 0.09 0.00 -0.15 -0.04 0.97 0.87 2nocA4 VAL 69 HG23 0.06 -0.00 -0.19 -0.04 0.95 0.77 2nocA4 VAL 70 H 0.02 0.76 0.24 -0.55 8.24 8.71 2nocA4 VAL 70 HA 0.06 0.16 0.94 -0.75 4.13 4.54 2nocA4 VAL 70 HB 0.01 -0.03 -0.17 -0.04 2.12 1.88 2nocA4 VAL 70 HG13 0.05 0.01 -0.32 -0.04 0.97 0.67 2nocA4 VAL 70 HG23 0.01 -0.00 -0.34 -0.04 0.95 0.58 2nocA4 VAL 71 H -0.04 0.47 0.13 -0.55 8.24 8.25 2nocA4 VAL 71 HA -0.18 0.11 0.88 -0.75 4.13 4.18 2nocA4 VAL 71 HB -0.23 0.08 0.15 -0.04 2.12 2.07 2nocA4 VAL 71 HG13 -0.24 -0.01 -0.17 -0.04 0.97 0.51 2nocA4 VAL 71 HG23 -1.12 -0.00 -0.19 -0.04 0.95 -0.40 2nocA4 LEU 72 H -0.09 0.19 0.09 -0.55 8.37 8.02 2nocA4 LEU 72 HA -0.03 0.06 0.76 -0.75 4.35 4.38 2nocA4 LEU 72 HB2 -0.04 0.04 0.22 -0.04 1.64 1.81 2nocA4 LEU 72 HB3 -0.03 0.01 0.09 -0.04 1.64 1.67 2nocA4 LEU 72 HG -0.03 -0.01 -0.04 -0.04 1.64 1.52 2nocA4 LEU 72 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2nocA4 LEU 72 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 2nocA4 THR 73 H -0.03 0.27 0.35 -0.55 8.28 8.33 2nocA4 THR 73 HA -0.03 0.17 0.69 -0.75 4.39 4.47 2nocA4 THR 73 HB -0.02 -0.03 -0.05 -0.04 4.32 4.18 2nocA4 THR 73 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 2nocA4 SER 74 H -0.02 0.03 -0.06 -0.55 8.46 7.86 2nocA4 SER 74 HA -0.03 -0.21 0.52 -0.75 4.49 4.01 2nocA4 SER 74 HB2 -0.01 0.03 0.04 -0.04 3.95 3.96 2nocA4 SER 74 HB3 -0.01 -0.09 -0.00 -0.04 3.93 3.79 2nocA4 GLY 75 H -0.03 0.09 0.04 -0.55 8.43 7.99 2nocA4 GLY 75 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2nocA4 GLY 75 HA3 -0.02 0.15 0.39 -0.51 4.01 4.02 2nocA4 GLN 76 H -0.00 -0.00 -0.08 -0.55 8.47 7.84 2nocA4 GLN 76 HA 0.00 0.31 0.90 -0.75 4.36 4.82 2nocA4 GLN 76 HB2 0.02 -0.28 0.12 -0.04 2.15 1.97 2nocA4 GLN 76 HB3 0.03 0.16 0.06 -0.04 2.02 2.23 2nocA4 GLN 76 HG2 -0.02 -0.17 -0.39 -0.04 2.40 1.78 2nocA4 GLN 76 HG3 0.04 0.03 -0.01 -0.04 2.39 2.41 2nocA4 GLN 76 HE21 -0.03 -0.01 0.05 -0.04 6.97 6.94 2nocA4 GLN 76 HE22 -0.08 -0.02 -0.01 -0.04 7.69 7.54 2nocA4 THR 77 H 0.02 0.09 -0.06 -0.55 8.28 7.78 2nocA4 THR 77 HA 0.01 0.03 0.47 -0.75 4.39 4.14 2nocA4 THR 77 HB 0.01 0.35 0.00 -0.04 4.32 4.64 2nocA4 THR 77 HG23 0.02 -0.03 -0.18 -0.04 1.22 0.98 2nocA4 GLU 78 H 0.01 0.21 0.10 -0.55 8.60 8.36 2nocA4 GLU 78 HA 0.01 0.03 0.37 -0.75 4.29 3.94 2nocA4 GLU 78 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 2nocA4 GLU 78 HB3 0.00 -0.03 0.15 -0.04 1.99 2.07 2nocA4 GLU 78 HG2 0.01 0.11 -0.26 -0.04 2.34 2.15 2nocA4 GLU 78 HG3 0.00 -0.07 0.07 -0.04 2.34 2.31 2nocA4 ASN 79 H 0.01 0.07 -0.19 -0.55 8.53 7.87 2nocA4 ASN 79 HA 0.01 0.05 0.23 -0.75 4.76 4.29 2nocA4 ASN 79 HB2 0.00 -0.05 0.09 -0.04 2.88 2.89 2nocA4 ASN 79 HB3 0.01 0.03 0.01 -0.04 2.79 2.80 2nocA4 ASN 79 HD21 0.00 0.01 -0.02 -0.04 7.03 6.99 2nocA4 ASN 79 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 2nocA4 LYS 80 H 0.01 0.27 -0.33 -0.55 8.42 7.82 2nocA4 LYS 80 HA 0.01 0.35 0.96 -0.75 4.32 4.89 2nocA4 LYS 80 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 2nocA4 LYS 80 HB3 0.01 0.01 -0.10 -0.04 1.79 1.66 2nocA4 LYS 80 HG2 0.01 -0.11 -0.05 -0.04 1.46 1.28 2nocA4 LYS 80 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.40 2nocA4 LYS 80 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 2nocA4 LYS 80 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 2nocA4 LYS 80 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2nocA4 LYS 80 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 2nocA4 ILE 81 H 0.02 0.38 -0.11 -0.55 8.25 7.99 2nocA4 ILE 81 HA 0.04 -0.21 0.32 -0.75 4.18 3.57 2nocA4 ILE 81 HB 0.03 -0.10 -0.08 -0.04 1.89 1.69 2nocA4 ILE 81 HG12 0.02 0.27 0.06 -0.04 1.49 1.80 2nocA4 ILE 81 HG13 0.03 -0.06 -0.05 -0.04 1.21 1.08 2nocA4 ILE 81 HG23 0.01 0.00 -0.09 -0.04 0.93 0.82 2nocA4 ILE 81 HD13 0.01 -0.05 -0.11 -0.04 0.88 0.69 2nocA4 HIS 82 H 0.09 0.02 0.13 -0.55 8.41 8.11 2nocA4 HIS 82 HA -0.00 0.63 0.96 -0.75 4.63 5.46 2nocA4 HIS 82 HB2 -0.00 0.08 0.10 -0.04 3.26 3.40 2nocA4 HIS 82 HB3 0.00 -0.07 0.24 -0.04 3.20 3.33 2nocA4 HIS 82 HD2 -0.00 0.24 0.04 -0.04 6.97 7.20 2nocA4 HIS 82 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 2nocA4 GLY 83 H 0.05 0.15 -0.11 -0.55 8.43 7.96 2nocA4 GLY 83 HA2 -0.08 0.19 0.76 -0.51 4.01 4.37 2nocA4 GLY 83 HA3 -0.02 -0.08 0.31 -0.51 4.01 3.72 2nocA4 THR 84 H -0.05 0.12 0.06 -0.55 8.28 7.87 2nocA4 THR 84 HA -0.02 0.28 1.07 -0.75 4.39 4.97 2nocA4 THR 84 HB -0.02 0.05 0.06 -0.04 4.32 4.37 2nocA4 THR 84 HG23 -0.06 0.02 -0.16 -0.04 1.22 0.98 2nocA4 ALA 85 H -0.00 0.88 0.31 -0.55 8.40 9.04 2nocA4 ALA 85 HA -0.01 -0.10 0.78 -0.75 4.34 4.26 2nocA4 ALA 85 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.31 2nocA4 ASP 86 H 0.00 0.65 0.32 -0.55 8.40 8.82 2nocA4 ASP 86 HA 0.03 0.14 1.01 -0.75 4.63 5.05 2nocA4 ASP 86 HB2 0.06 -0.04 0.01 -0.04 2.71 2.69 2nocA4 ASP 86 HB3 0.14 -0.01 0.11 -0.04 2.70 2.91 2nocA4 ILE 87 H 0.02 0.33 0.33 -0.55 8.25 8.38 2nocA4 ILE 87 HA 0.18 0.18 1.06 -0.75 4.18 4.84 2nocA4 ILE 87 HB 0.09 0.07 0.07 -0.04 1.89 2.08 2nocA4 ILE 87 HG12 -0.00 0.23 0.24 -0.04 1.49 1.92 2nocA4 ILE 87 HG13 -0.00 -0.12 -0.10 -0.04 1.21 0.95 2nocA4 ILE 87 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.70 2nocA4 ILE 87 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 2nocA4 TYR 88 H 0.33 0.79 0.41 -0.55 8.29 9.27 2nocA4 TYR 88 HA 0.13 0.13 0.91 -0.75 4.56 4.98 2nocA4 TYR 88 HB2 0.31 -0.04 -0.03 -0.04 3.06 3.25 2nocA4 TYR 88 HB3 0.35 0.05 -0.10 -0.04 2.98 3.25 2nocA4 TYR 88 HD2 0.21 -0.05 -0.47 -0.04 7.15 6.80 2nocA4 TYR 88 HE2 0.16 0.03 -0.14 -0.04 6.85 6.86 2nocA4 LYS 89 H 0.14 0.88 0.40 -0.55 8.42 9.29 2nocA4 LYS 89 HA 0.08 -0.08 1.09 -0.75 4.32 4.65 2nocA4 LYS 89 HB2 -0.02 0.06 0.18 -0.04 1.87 2.05 2nocA4 LYS 89 HB3 0.02 0.05 0.16 -0.04 1.79 1.98 2nocA4 LYS 89 HG2 0.00 0.18 0.13 -0.04 1.46 1.74 2nocA4 LYS 89 HG3 -0.05 0.00 -0.18 -0.04 1.46 1.19 2nocA4 LYS 89 HD2 -0.03 0.05 0.00 -0.04 1.69 1.67 2nocA4 LYS 89 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 2nocA4 LYS 89 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.81 2nocA4 LYS 89 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.82 2nocA4 LYS 90 H -0.19 0.09 0.19 -0.55 8.42 7.96 2nocA4 LYS 90 HA -1.47 0.07 0.59 -0.75 4.32 2.76 2nocA4 LYS 90 HB2 -0.35 -0.08 0.12 -0.04 1.87 1.53 2nocA4 LYS 90 HB3 -0.22 0.05 0.09 -0.04 1.79 1.66 2nocA4 LYS 90 HG2 -0.31 0.16 0.04 -0.04 1.46 1.31 2nocA4 LYS 90 HG3 -0.42 -0.04 0.05 -0.04 1.46 1.01 2nocA4 LYS 90 HD2 -0.11 0.06 -0.03 -0.04 1.69 1.57 2nocA4 LYS 90 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.49 2nocA4 LYS 90 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.89 2nocA4 LYS 90 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2nocA4 LYS 91 H -0.38 0.25 0.27 -0.55 8.42 8.01 2nocA4 LYS 91 HA -0.12 0.16 0.61 -0.75 4.32 4.22 2nocA4 LYS 91 HB2 -0.10 0.16 0.19 -0.04 1.87 2.08 2nocA4 LYS 91 HB3 -0.07 -0.30 0.22 -0.04 1.79 1.60 2nocA4 LYS 91 HG2 -0.05 -0.03 -0.14 -0.04 1.46 1.20 2nocA4 LYS 91 HG3 -0.06 0.09 -0.15 -0.04 1.46 1.29 2nocA4 LYS 91 HD2 0.00 0.20 -0.25 -0.04 1.69 1.60 2nocA4 LYS 91 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2nocA4 LYS 91 HE2 -0.03 -0.15 0.02 -0.04 2.99 2.79 2nocA4 LYS 91 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 2nocA4 LEU 92 H -0.08 0.15 0.14 -0.55 8.37 8.04 2nocA4 LEU 92 HA -0.13 0.24 0.80 -0.75 4.35 4.50 2nocA4 LEU 92 HB2 -0.02 -0.01 0.15 -0.04 1.64 1.71 2nocA4 LEU 92 HB3 -0.04 0.06 0.00 -0.04 1.64 1.62 2nocA4 LEU 92 HG -0.04 -0.04 0.07 -0.04 1.64 1.59 2nocA4 LEU 92 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.72 2nocA4 LEU 92 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 2nocA4 GLU 93 H -0.10 0.07 -0.10 -0.55 8.60 7.93 2nocA4 GLU 93 HA 0.00 0.14 0.83 -0.75 4.29 4.51 2nocA4 GLU 93 HB2 -0.01 0.04 0.09 -0.04 2.09 2.16 2nocA4 GLU 93 HB3 0.03 0.05 -0.05 -0.04 1.99 1.98 2nocA4 GLU 93 HG2 0.01 0.05 -0.07 -0.04 2.34 2.28 2nocA4 GLU 93 HG3 -0.02 -0.13 -0.02 -0.04 2.34 2.13 2nocA4 HIS 94 H 0.14 0.20 0.11 -0.55 8.41 8.31 2nocA4 HIS 94 HA 0.08 0.13 0.69 -0.75 4.63 4.77 2nocA4 HIS 94 HB2 0.06 0.04 0.18 -0.04 3.26 3.49 2nocA4 HIS 94 HB3 0.07 -0.10 0.02 -0.04 3.20 3.14 2nocA4 HIS 94 HD2 0.05 -0.04 -0.05 -0.04 6.97 6.88 2nocA4 HIS 94 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 2nocA4 HIS 95 H 0.20 0.23 0.09 -0.55 8.41 8.39 2nocA4 HIS 95 HA 0.10 0.13 0.42 -0.75 4.63 4.52 2nocA4 HIS 95 HB2 0.05 0.04 0.03 -0.04 3.26 3.35 2nocA4 HIS 95 HB3 0.07 -0.01 0.07 -0.04 3.20 3.28 2nocA4 HIS 95 HD2 0.05 -0.01 0.03 -0.04 6.97 7.00 2nocA4 HIS 95 HE1 0.03 -0.03 0.02 -0.04 7.75 7.72 2nocA4 HIS 96 H 0.20 0.03 -0.93 -0.55 8.41 7.17 2nocA4 HIS 96 HA 0.06 -0.08 0.25 -0.75 4.63 4.11 2nocA4 HIS 96 HB2 -0.00 -0.02 -0.08 -0.04 3.26 3.13 2nocA4 HIS 96 HB3 -0.12 0.25 0.02 -0.04 3.20 3.31 2nocA4 HIS 96 HD2 -0.06 0.01 -0.00 -0.04 6.97 6.87 2nocA4 HIS 96 HE1 0.04 -0.03 -0.06 -0.04 7.75 7.66 2nocA4 HIS 97 H -0.04 0.03 -0.07 -0.55 8.41 7.78 2nocA4 HIS 97 HA -0.18 0.27 0.79 -0.75 4.63 4.75 2nocA4 HIS 97 HB2 0.00 0.04 -0.16 -0.04 3.26 3.10 2nocA4 HIS 97 HB3 -0.01 -0.17 0.09 -0.04 3.20 3.07 2nocA4 HIS 97 HD2 -0.05 0.06 0.04 -0.04 6.97 6.97 2nocA4 HIS 97 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.59 2nocA4 HIS 98 H 0.05 0.14 -0.04 -0.55 8.41 8.02 2nocA4 HIS 98 HA -0.15 0.05 0.35 -0.75 4.63 4.13 2nocA4 HIS 98 HB2 -0.46 0.27 -0.13 -0.04 3.26 2.91 2nocA4 HIS 98 HB3 -0.48 -0.09 -0.01 -0.04 3.20 2.58 2nocA4 HIS 98 HD2 -0.02 -0.03 -0.04 -0.04 6.97 6.84 2nocA4 HIS 98 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2nocA4 HIS 99 H -0.21 0.23 -0.02 -0.55 8.41 7.86 2nocA4 HIS 99 HA 0.06 0.12 0.11 -0.75 4.63 4.16 2nocA4 HIS 99 HB2 0.02 0.03 0.09 -0.04 3.26 3.36 2nocA4 HIS 99 HB3 -0.03 0.20 0.12 -0.04 3.20 3.45 2nocA4 HIS 99 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 2nocA4 HIS 99 HE1 0.08 0.02 -0.05 -0.04 7.75 7.76