============================================================================= 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 35.754 1.967 -7.275 -99.200 -91.000 PHE 14 1.000 21.281 -8.868 9.889 -99.200 -91.000 TYR 20 0.840 2.077 -7.108 8.080 -99.200 -91.000 PHE 30 1.000 16.185 0.911 1.354 -99.200 -91.000 TYR 37 0.840 13.534 -7.546 3.973 -99.200 -91.000 HIS 82 0.900 4.918 9.694 -15.252 -99.200 -91.000 TYR 88 0.840 14.226 -2.754 -1.883 -99.200 -91.000 HIS 94 0.900 12.562 -20.093 6.658 -99.200 -91.000 HIS 95 0.900 18.622 -20.246 10.568 -99.200 -91.000 HIS 96 0.900 11.293 -22.954 12.431 -99.200 -91.000 HIS 97 0.900 15.420 -17.138 16.915 -99.200 -91.000 HIS 98 0.900 8.456 -16.642 20.786 -99.200 -91.000 HIS 99 0.900 6.223 -23.733 18.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nocA20 MET 1 HA 0.01 -0.08 0.18 -0.75 4.52 3.88 2nocA20 MET 1 HB2 0.02 -0.00 0.11 -0.04 2.15 2.23 2nocA20 MET 1 HB3 0.02 -0.02 -0.04 -0.04 2.03 1.94 2nocA20 MET 1 HG2 0.01 -0.00 0.01 -0.04 2.63 2.61 2nocA20 MET 1 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 2nocA20 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2nocA20 LYS 2 H 0.02 0.17 -0.00 -0.55 8.42 8.05 2nocA20 LYS 2 HA 0.04 0.17 0.99 -0.75 4.32 4.77 2nocA20 LYS 2 HB2 0.02 0.07 -0.06 -0.04 1.87 1.87 2nocA20 LYS 2 HB3 0.03 0.01 0.15 -0.04 1.79 1.93 2nocA20 LYS 2 HG2 0.05 -0.04 -0.14 -0.04 1.46 1.30 2nocA20 LYS 2 HG3 0.08 -0.01 -0.04 -0.04 1.46 1.44 2nocA20 LYS 2 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2nocA20 LYS 2 HD3 0.01 0.05 -0.03 -0.04 1.68 1.66 2nocA20 LYS 2 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2nocA20 LYS 2 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2nocA20 THR 3 H 0.04 0.24 0.01 -0.55 8.28 8.02 2nocA20 THR 3 HA 0.03 0.10 0.45 -0.75 4.39 4.21 2nocA20 THR 3 HB 0.02 -0.00 0.04 -0.04 4.32 4.34 2nocA20 THR 3 HG23 0.02 0.03 -0.01 -0.04 1.22 1.23 2nocA20 GLY 4 H 0.06 0.01 -0.22 -0.55 8.43 7.73 2nocA20 GLY 4 HA2 0.07 0.01 0.24 -0.51 4.01 3.82 2nocA20 GLY 4 HA3 0.05 0.19 0.60 -0.51 4.01 4.34 2nocA20 TYR 5 H 0.16 0.20 0.07 -0.55 8.29 8.16 2nocA20 TYR 5 HA 0.01 0.16 0.93 -0.75 4.56 4.90 2nocA20 TYR 5 HB2 0.01 -0.03 0.06 -0.04 3.06 3.06 2nocA20 TYR 5 HB3 0.01 0.01 0.09 -0.04 2.98 3.05 2nocA20 TYR 5 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.00 2nocA20 TYR 5 HE2 0.00 0.00 -0.01 -0.04 6.85 6.80 2nocA20 LYS 6 H -0.21 0.18 0.07 -0.55 8.42 7.90 2nocA20 LYS 6 HA 0.00 0.08 0.42 -0.75 4.32 4.07 2nocA20 LYS 6 HB2 -0.05 0.03 0.03 -0.04 1.87 1.83 2nocA20 LYS 6 HB3 -0.11 -0.02 0.15 -0.04 1.79 1.78 2nocA20 LYS 6 HG2 -0.03 -0.03 -0.31 -0.04 1.46 1.04 2nocA20 LYS 6 HG3 -0.01 0.04 -0.08 -0.04 1.46 1.37 2nocA20 LYS 6 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2nocA20 LYS 6 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 2nocA20 LYS 6 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.89 2nocA20 LYS 6 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2nocA20 VAL 7 H 0.03 0.29 0.29 -0.55 8.24 8.30 2nocA20 VAL 7 HA 0.03 0.15 0.84 -0.75 4.13 4.40 2nocA20 VAL 7 HB 0.05 -0.10 0.10 -0.04 2.12 2.13 2nocA20 VAL 7 HG13 0.16 0.01 -0.20 -0.04 0.97 0.90 2nocA20 VAL 7 HG23 0.06 0.05 0.07 -0.04 0.95 1.09 2nocA20 MET 8 H 0.02 0.18 0.09 -0.55 8.47 8.21 2nocA20 MET 8 HA 0.01 0.23 0.73 -0.75 4.52 4.73 2nocA20 MET 8 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 2nocA20 MET 8 HB3 0.01 0.03 0.18 -0.04 2.03 2.21 2nocA20 MET 8 HG2 0.00 0.05 -0.07 -0.04 2.63 2.58 2nocA20 MET 8 HG3 0.00 -0.03 -0.09 -0.04 2.56 2.39 2nocA20 MET 8 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2nocA20 LEU 9 H 0.03 0.05 -0.51 -0.55 8.37 7.39 2nocA20 LEU 9 HA 0.02 0.14 0.87 -0.75 4.35 4.63 2nocA20 LEU 9 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 2nocA20 LEU 9 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 2nocA20 LEU 9 HG 0.02 0.06 -0.05 -0.04 1.64 1.63 2nocA20 LEU 9 HD13 0.03 -0.05 -0.05 -0.04 0.93 0.82 2nocA20 LEU 9 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 2nocA20 GLY 10 H 0.01 0.22 0.01 -0.55 8.43 8.12 2nocA20 GLY 10 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 2nocA20 GLY 10 HA3 0.00 0.08 0.33 -0.51 4.01 3.92 2nocA20 ALA 11 H 0.02 0.20 0.09 -0.55 8.40 8.17 2nocA20 ALA 11 HA 0.02 0.16 0.93 -0.75 4.34 4.70 2nocA20 ALA 11 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 2nocA20 LEU 12 H 0.13 0.18 0.15 -0.55 8.37 8.28 2nocA20 LEU 12 HA 0.09 0.18 0.69 -0.75 4.35 4.55 2nocA20 LEU 12 HB2 0.56 -0.03 0.02 -0.04 1.64 2.15 2nocA20 LEU 12 HB3 0.10 0.04 0.02 -0.04 1.64 1.76 2nocA20 LEU 12 HG 0.05 0.03 -0.04 -0.04 1.64 1.64 2nocA20 LEU 12 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 2nocA20 LEU 12 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 2nocA20 ALA 13 H 0.11 -0.05 -0.08 -0.55 8.40 7.83 2nocA20 ALA 13 HA 0.02 0.03 0.35 -0.75 4.34 3.99 2nocA20 ALA 13 HB3 0.06 0.06 -0.03 -0.04 1.41 1.46 2nocA20 PHE 14 H -0.15 0.16 0.10 -0.55 8.34 7.89 2nocA20 PHE 14 HA -0.01 0.16 0.34 -0.75 4.62 4.36 2nocA20 PHE 14 HB2 0.01 -0.12 0.11 -0.04 3.15 3.11 2nocA20 PHE 14 HB3 0.00 0.21 -0.08 -0.04 3.06 3.15 2nocA20 PHE 14 HD2 0.01 -0.03 -0.45 -0.04 7.28 6.76 2nocA20 PHE 14 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 2nocA20 PHE 14 HZ 0.01 0.05 -0.09 -0.04 7.32 7.25 2nocA20 VAL 15 H 0.24 0.19 0.01 -0.55 8.24 8.13 2nocA20 VAL 15 HA -0.22 0.14 0.65 -0.75 4.13 3.94 2nocA20 VAL 15 HB -0.23 0.09 -0.14 -0.04 2.12 1.79 2nocA20 VAL 15 HG13 -0.13 -0.02 -0.04 -0.04 0.97 0.74 2nocA20 VAL 15 HG23 -0.29 0.04 -0.26 -0.04 0.95 0.40 2nocA20 VAL 16 H -0.12 0.14 0.08 -0.55 8.24 7.79 2nocA20 VAL 16 HA 0.14 0.16 0.86 -0.75 4.13 4.54 2nocA20 VAL 16 HB 0.13 -0.11 0.14 -0.04 2.12 2.24 2nocA20 VAL 16 HG13 0.34 0.01 -0.01 -0.04 0.97 1.26 2nocA20 VAL 16 HG23 0.05 0.03 -0.01 -0.04 0.95 0.98 2nocA20 THR 17 H 0.10 0.12 0.13 -0.55 8.28 8.08 2nocA20 THR 17 HA 0.03 0.29 0.78 -0.75 4.39 4.75 2nocA20 THR 17 HB 0.08 0.02 0.19 -0.04 4.32 4.57 2nocA20 THR 17 HG23 0.11 0.01 -0.05 -0.04 1.22 1.24 2nocA20 ASN 18 H 0.07 -0.00 -0.24 -0.55 8.53 7.81 2nocA20 ASN 18 HA 0.08 0.08 0.35 -0.75 4.76 4.52 2nocA20 ASN 18 HB2 0.17 -0.01 0.13 -0.04 2.88 3.13 2nocA20 ASN 18 HB3 0.14 0.04 -0.01 -0.04 2.79 2.93 2nocA20 ASN 18 HD21 0.07 0.06 -0.02 -0.04 7.03 7.11 2nocA20 ASN 18 HD22 0.07 -0.01 -0.01 -0.04 7.74 7.75 2nocA20 VAL 19 H 0.07 0.35 0.35 -0.55 8.24 8.46 2nocA20 VAL 19 HA 0.09 0.06 0.60 -0.75 4.13 4.12 2nocA20 VAL 19 HB 0.00 0.00 -0.01 -0.04 2.12 2.08 2nocA20 VAL 19 HG13 -0.07 -0.00 -0.21 -0.04 0.97 0.65 2nocA20 VAL 19 HG23 0.01 0.04 0.01 -0.04 0.95 0.97 2nocA20 TYR 20 H 0.12 0.11 -0.01 -0.55 8.29 7.97 2nocA20 TYR 20 HA 0.02 0.14 0.69 -0.75 4.56 4.65 2nocA20 TYR 20 HB2 0.03 0.08 -0.08 -0.04 3.06 3.05 2nocA20 TYR 20 HB3 0.05 -0.03 0.04 -0.04 2.98 3.00 2nocA20 TYR 20 HD2 0.03 0.07 0.04 -0.04 7.15 7.26 2nocA20 TYR 20 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 2nocA20 ALA 21 H 0.13 0.30 0.24 -0.55 8.40 8.53 2nocA20 ALA 21 HA -0.13 0.14 0.56 -0.75 4.34 4.15 2nocA20 ALA 21 HB3 -0.58 0.04 -0.04 -0.04 1.41 0.80 2nocA20 ALA 22 H -0.05 0.16 0.12 -0.55 8.40 8.09 2nocA20 ALA 22 HA 0.07 -0.04 -0.32 -0.75 4.34 3.29 2nocA20 ALA 22 HB3 0.02 0.00 -0.09 -0.04 1.41 1.30 2nocA20 GLU 23 H 0.11 0.43 0.33 -0.55 8.60 8.92 2nocA20 GLU 23 HA 0.08 0.10 0.71 -0.75 4.29 4.43 2nocA20 GLU 23 HB2 0.25 0.08 -0.18 -0.04 2.09 2.20 2nocA20 GLU 23 HB3 0.16 0.04 0.06 -0.04 1.99 2.20 2nocA20 GLU 23 HG2 0.06 -0.01 0.16 -0.04 2.34 2.52 2nocA20 GLU 23 HG3 0.10 -0.01 0.14 -0.04 2.34 2.52 2nocA20 ILE 24 H 0.05 0.11 0.18 -0.55 8.25 8.04 2nocA20 ILE 24 HA 0.02 0.35 0.69 -0.75 4.18 4.49 2nocA20 ILE 24 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 2nocA20 ILE 24 HG12 0.02 -0.05 0.07 -0.04 1.49 1.49 2nocA20 ILE 24 HG13 0.01 0.01 0.04 -0.04 1.21 1.22 2nocA20 ILE 24 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 2nocA20 ILE 24 HD13 0.00 0.05 -0.06 -0.04 0.88 0.84 2nocA20 MET 25 H -0.00 0.24 0.27 -0.55 8.47 8.43 2nocA20 MET 25 HA 0.01 0.18 0.89 -0.75 4.52 4.85 2nocA20 MET 25 HB2 0.00 0.02 0.03 -0.04 2.15 2.16 2nocA20 MET 25 HB3 -0.00 -0.05 0.01 -0.04 2.03 1.94 2nocA20 MET 25 HG2 0.01 0.09 -0.28 -0.04 2.63 2.42 2nocA20 MET 25 HG3 -0.08 0.00 -0.09 -0.04 2.56 2.36 2nocA20 MET 25 HE3 0.06 0.02 -0.07 -0.04 2.10 2.07 2nocA20 LYS 26 H 0.01 0.13 0.13 -0.55 8.42 8.14 2nocA20 LYS 26 HA -0.01 0.17 0.53 -0.75 4.32 4.26 2nocA20 LYS 26 HB2 0.01 -0.10 0.12 -0.04 1.87 1.86 2nocA20 LYS 26 HB3 0.01 -0.04 0.14 -0.04 1.79 1.85 2nocA20 LYS 26 HG2 -0.00 0.08 0.05 -0.04 1.46 1.54 2nocA20 LYS 26 HG3 0.00 0.03 0.09 -0.04 1.46 1.55 2nocA20 LYS 26 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 2nocA20 LYS 26 HD3 0.00 0.08 0.03 -0.04 1.68 1.75 2nocA20 LYS 26 HE2 0.01 0.04 0.05 -0.04 2.99 3.04 2nocA20 LYS 26 HE3 0.01 -0.15 0.04 -0.04 2.99 2.85 2nocA20 LYS 27 H 0.00 0.20 0.20 -0.55 8.42 8.26 2nocA20 LYS 27 HA 0.03 0.16 0.30 -0.75 4.32 4.06 2nocA20 LYS 27 HB2 -0.02 0.06 0.15 -0.04 1.87 2.01 2nocA20 LYS 27 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 2nocA20 LYS 27 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 2nocA20 LYS 27 HG3 0.07 -0.00 -0.04 -0.04 1.46 1.44 2nocA20 LYS 27 HD2 -0.14 -0.02 0.04 -0.04 1.69 1.53 2nocA20 LYS 27 HD3 -0.09 0.02 0.02 -0.04 1.68 1.58 2nocA20 LYS 27 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2nocA20 LYS 27 HE3 0.07 0.00 -0.01 -0.04 2.99 3.01 2nocA20 THR 28 H 0.03 0.05 -0.10 -0.55 8.28 7.72 2nocA20 THR 28 HA 0.04 0.18 0.49 -0.75 4.39 4.34 2nocA20 THR 28 HB 0.01 0.09 -0.03 -0.04 4.32 4.35 2nocA20 THR 28 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 2nocA20 ASP 29 H 0.03 0.03 -0.20 -0.55 8.40 7.70 2nocA20 ASP 29 HA 0.02 0.11 0.47 -0.75 4.63 4.48 2nocA20 ASP 29 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 2nocA20 ASP 29 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 2nocA20 PHE 30 H 0.12 0.40 -0.42 -0.55 8.34 7.89 2nocA20 PHE 30 HA -0.20 0.02 0.32 -0.75 4.62 4.00 2nocA20 PHE 30 HB2 -0.11 0.05 -0.05 -0.04 3.15 2.99 2nocA20 PHE 30 HB3 -0.08 0.17 0.14 -0.04 3.06 3.24 2nocA20 PHE 30 HD2 -0.20 0.02 -0.09 -0.04 7.28 6.96 2nocA20 PHE 30 HE2 -0.48 0.01 -0.11 -0.04 7.38 6.76 2nocA20 PHE 30 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 2nocA20 ASP 31 H 0.04 0.36 -0.30 -0.55 8.40 7.96 2nocA20 ASP 31 HA -0.30 0.08 0.39 -0.75 4.63 4.05 2nocA20 ASP 31 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 2nocA20 ASP 31 HB3 -0.00 0.11 0.14 -0.04 2.70 2.92 2nocA20 LYS 32 H -0.04 0.24 -0.38 -0.55 8.42 7.68 2nocA20 LYS 32 HA 0.04 0.12 0.57 -0.75 4.32 4.29 2nocA20 LYS 32 HB2 0.03 0.03 0.17 -0.04 1.87 2.05 2nocA20 LYS 32 HB3 0.13 -0.04 -0.00 -0.04 1.79 1.83 2nocA20 LYS 32 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2nocA20 LYS 32 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 2nocA20 LYS 32 HD2 -0.00 -0.10 -0.31 -0.04 1.69 1.23 2nocA20 LYS 32 HD3 0.00 0.18 0.01 -0.04 1.68 1.83 2nocA20 LYS 32 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2nocA20 LYS 32 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2nocA20 VAL 33 H -0.11 0.69 -0.04 -0.55 8.24 8.24 2nocA20 VAL 33 HA 0.07 0.02 0.62 -0.75 4.13 4.09 2nocA20 VAL 33 HB -0.49 -0.03 0.05 -0.04 2.12 1.61 2nocA20 VAL 33 HG13 -0.02 0.04 -0.02 -0.04 0.97 0.93 2nocA20 VAL 33 HG23 -0.42 0.03 -0.08 -0.04 0.95 0.43 2nocA20 ALA 34 H -0.29 0.32 -0.47 -0.55 8.40 7.41 2nocA20 ALA 34 HA -0.28 0.02 0.42 -0.75 4.34 3.74 2nocA20 ALA 34 HB3 -0.36 0.07 0.06 -0.04 1.41 1.13 2nocA20 SER 35 H -0.05 0.12 -0.78 -0.55 8.46 7.20 2nocA20 SER 35 HA -0.03 0.27 0.80 -0.75 4.49 4.78 2nocA20 SER 35 HB2 0.03 0.08 0.13 -0.04 3.95 4.15 2nocA20 SER 35 HB3 0.00 0.16 0.17 -0.04 3.93 4.22 2nocA20 GLU 36 H 0.01 0.12 -0.04 -0.55 8.60 8.14 2nocA20 GLU 36 HA -0.17 0.14 0.73 -0.75 4.29 4.24 2nocA20 GLU 36 HB2 0.14 0.03 0.09 -0.04 2.09 2.31 2nocA20 GLU 36 HB3 -0.21 -0.00 0.18 -0.04 1.99 1.92 2nocA20 GLU 36 HG2 -0.40 -0.08 -0.05 -0.04 2.34 1.77 2nocA20 GLU 36 HG3 -0.24 -0.02 0.02 -0.04 2.34 2.05 2nocA20 TYR 37 H 0.14 0.23 -0.19 -0.55 8.29 7.91 2nocA20 TYR 37 HA -0.01 0.10 1.06 -0.75 4.56 4.96 2nocA20 TYR 37 HB2 -0.07 0.12 -0.03 -0.04 3.06 3.04 2nocA20 TYR 37 HB3 0.10 -0.06 0.02 -0.04 2.98 2.99 2nocA20 TYR 37 HD2 0.01 -0.05 -0.36 -0.04 7.15 6.71 2nocA20 TYR 37 HE2 0.03 -0.07 -0.11 -0.04 6.85 6.66 2nocA20 THR 38 H 0.23 0.62 0.37 -0.55 8.28 8.96 2nocA20 THR 38 HA 0.13 0.19 0.75 -0.75 4.39 4.71 2nocA20 THR 38 HB 0.04 -0.00 -0.06 -0.04 4.32 4.26 2nocA20 THR 38 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 2nocA20 LYS 39 H 0.07 0.23 0.14 -0.55 8.42 8.30 2nocA20 LYS 39 HA -0.16 0.22 1.05 -0.75 4.32 4.67 2nocA20 LYS 39 HB2 0.07 0.01 0.05 -0.04 1.87 1.96 2nocA20 LYS 39 HB3 -0.02 0.01 0.19 -0.04 1.79 1.92 2nocA20 LYS 39 HG2 -0.23 -0.10 -0.03 -0.04 1.46 1.07 2nocA20 LYS 39 HG3 -0.78 0.11 0.03 -0.04 1.46 0.77 2nocA20 LYS 39 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 2nocA20 LYS 39 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.53 2nocA20 LYS 39 HE2 -0.10 0.00 -0.06 -0.04 2.99 2.79 2nocA20 LYS 39 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 2nocA20 ILE 40 H -0.08 0.25 0.18 -0.55 8.25 8.06 2nocA20 ILE 40 HA -0.02 0.13 0.59 -0.75 4.18 4.12 2nocA20 ILE 40 HB -0.02 0.04 0.10 -0.04 1.89 1.97 2nocA20 ILE 40 HG12 -0.03 -0.09 -0.09 -0.04 1.49 1.24 2nocA20 ILE 40 HG13 -0.05 0.04 -0.28 -0.04 1.21 0.88 2nocA20 ILE 40 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 2nocA20 ILE 40 HD13 -0.01 0.04 -0.27 -0.04 0.88 0.60 2nocA20 GLY 41 H -0.11 0.05 -0.21 -0.55 8.43 7.61 2nocA20 GLY 41 HA2 -0.05 -0.00 0.22 -0.51 4.01 3.67 2nocA20 GLY 41 HA3 -0.04 0.25 0.83 -0.51 4.01 4.54 2nocA20 THR 42 H -0.04 0.16 0.18 -0.55 8.28 8.03 2nocA20 THR 42 HA -0.07 0.13 1.12 -0.75 4.39 4.82 2nocA20 THR 42 HB -0.02 0.00 0.03 -0.04 4.32 4.29 2nocA20 THR 42 HG23 -0.02 0.03 0.01 -0.04 1.22 1.19 2nocA20 ILE 43 H -0.03 0.66 0.40 -0.55 8.25 8.73 2nocA20 ILE 43 HA -0.03 0.23 0.89 -0.75 4.18 4.51 2nocA20 ILE 43 HB -0.03 0.01 0.09 -0.04 1.89 1.92 2nocA20 ILE 43 HG12 -0.03 0.14 0.07 -0.04 1.49 1.63 2nocA20 ILE 43 HG13 -0.02 -0.14 -0.17 -0.04 1.21 0.84 2nocA20 ILE 43 HG23 -0.03 0.02 -0.23 -0.04 0.93 0.65 2nocA20 ILE 43 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 2nocA20 SER 44 H -0.04 0.27 0.16 -0.55 8.46 8.31 2nocA20 SER 44 HA -0.04 0.05 0.85 -0.75 4.49 4.59 2nocA20 SER 44 HB2 -0.10 0.13 -0.02 -0.04 3.95 3.91 2nocA20 SER 44 HB3 -0.04 0.01 -0.10 -0.04 3.93 3.77 2nocA20 THR 45 H -0.11 0.60 0.10 -0.55 8.28 8.32 2nocA20 THR 45 HA -0.07 0.14 0.80 -0.75 4.39 4.50 2nocA20 THR 45 HB -0.07 -0.01 -0.17 -0.04 4.32 4.03 2nocA20 THR 45 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.94 2nocA20 THR 46 H -0.07 0.26 0.13 -0.55 8.28 8.05 2nocA20 THR 46 HA -0.15 0.13 0.73 -0.75 4.39 4.34 2nocA20 THR 46 HB -0.05 0.02 -0.01 -0.04 4.32 4.24 2nocA20 THR 46 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2nocA20 GLY 47 H -0.02 0.21 0.11 -0.55 8.43 8.19 2nocA20 GLY 47 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 2nocA20 GLY 47 HA3 -0.01 0.23 0.84 -0.51 4.01 4.56 2nocA20 GLU 48 H -0.01 -0.01 -0.21 -0.55 8.60 7.83 2nocA20 GLU 48 HA 0.01 0.04 0.33 -0.75 4.29 3.91 2nocA20 GLU 48 HB2 0.02 0.16 0.02 -0.04 2.09 2.24 2nocA20 GLU 48 HB3 0.02 0.04 0.12 -0.04 1.99 2.14 2nocA20 GLU 48 HG2 0.06 0.10 0.02 -0.04 2.34 2.48 2nocA20 GLU 48 HG3 0.05 -0.17 -0.13 -0.04 2.34 2.05 2nocA20 MET 49 H -0.01 -0.02 -0.08 -0.55 8.47 7.82 2nocA20 MET 49 HA -0.00 0.27 0.75 -0.75 4.52 4.78 2nocA20 MET 49 HB2 -0.01 -0.04 -0.06 -0.04 2.15 2.00 2nocA20 MET 49 HB3 -0.00 -0.17 0.10 -0.04 2.03 1.92 2nocA20 MET 49 HG2 -0.01 -0.04 -0.34 -0.04 2.63 2.20 2nocA20 MET 49 HG3 -0.01 0.02 -0.12 -0.04 2.56 2.40 2nocA20 MET 49 HE3 -0.00 0.07 -0.18 -0.04 2.10 1.95 2nocA20 SER 50 H -0.00 0.09 0.11 -0.55 8.46 8.11 2nocA20 SER 50 HA 0.00 0.34 0.79 -0.75 4.49 4.87 2nocA20 SER 50 HB2 -0.00 -0.15 0.11 -0.04 3.95 3.87 2nocA20 SER 50 HB3 0.00 0.06 0.13 -0.04 3.93 4.09 2nocA20 PRO 51 HA -0.00 0.04 0.17 -0.51 4.44 4.14 2nocA20 PRO 51 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 2nocA20 PRO 51 HB3 0.00 0.07 -0.18 -0.04 2.02 1.86 2nocA20 PRO 51 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 2nocA20 PRO 51 HG3 0.00 0.14 0.17 -0.04 2.03 2.30 2nocA20 PRO 51 HD2 0.00 0.06 0.28 -0.04 3.68 3.98 2nocA20 PRO 51 HD3 0.00 0.47 0.26 -0.04 3.65 4.34 2nocA20 LEU 52 H -0.00 0.19 -0.10 -0.55 8.37 7.91 2nocA20 LEU 52 HA -0.00 0.14 0.46 -0.75 4.35 4.20 2nocA20 LEU 52 HB2 0.00 0.00 0.05 -0.04 1.64 1.65 2nocA20 LEU 52 HB3 0.00 0.05 0.03 -0.04 1.64 1.68 2nocA20 LEU 52 HG 0.00 0.06 0.02 -0.04 1.64 1.68 2nocA20 LEU 52 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2nocA20 LEU 52 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2nocA20 ASP 53 H -0.00 0.09 -0.37 -0.55 8.40 7.57 2nocA20 ASP 53 HA -0.00 0.14 0.56 -0.75 4.63 4.57 2nocA20 ASP 53 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 2nocA20 ASP 53 HB3 -0.00 -0.03 0.12 -0.04 2.70 2.74 2nocA20 ALA 54 H -0.01 0.73 -0.12 -0.55 8.40 8.46 2nocA20 ALA 54 HA -0.01 0.07 0.47 -0.75 4.34 4.11 2nocA20 ALA 54 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 2nocA20 ARG 55 H -0.01 0.34 -0.36 -0.55 8.46 7.88 2nocA20 ARG 55 HA -0.01 0.03 0.46 -0.75 4.34 4.07 2nocA20 ARG 55 HB2 -0.00 0.14 0.18 -0.04 1.90 2.17 2nocA20 ARG 55 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 2nocA20 ARG 55 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.57 2nocA20 ARG 55 HG3 -0.00 0.19 0.05 -0.04 1.67 1.86 2nocA20 ARG 55 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2nocA20 ARG 55 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 2nocA20 GLU 56 H -0.00 0.38 -0.28 -0.55 8.60 8.15 2nocA20 GLU 56 HA -0.00 0.02 0.40 -0.75 4.29 3.96 2nocA20 GLU 56 HB2 -0.00 0.16 0.24 -0.04 2.09 2.45 2nocA20 GLU 56 HB3 -0.00 -0.00 -0.01 -0.04 1.99 1.93 2nocA20 GLU 56 HG2 0.00 0.04 0.08 -0.04 2.34 2.41 2nocA20 GLU 56 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 2nocA20 ASP 57 H -0.01 0.34 -0.41 -0.55 8.40 7.77 2nocA20 ASP 57 HA -0.01 0.04 0.35 -0.75 4.63 4.26 2nocA20 ASP 57 HB2 -0.01 0.01 0.11 -0.04 2.71 2.77 2nocA20 ASP 57 HB3 -0.02 0.15 0.17 -0.04 2.70 2.96 2nocA20 LEU 58 H -0.01 0.46 -0.25 -0.55 8.37 8.02 2nocA20 LEU 58 HA -0.02 0.04 0.28 -0.75 4.35 3.90 2nocA20 LEU 58 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 2nocA20 LEU 58 HB3 -0.01 -0.07 -0.12 -0.04 1.64 1.39 2nocA20 LEU 58 HG -0.02 0.20 -0.09 -0.04 1.64 1.69 2nocA20 LEU 58 HD13 -0.02 -0.04 -0.26 -0.04 0.93 0.58 2nocA20 LEU 58 HD23 -0.03 -0.03 -0.36 -0.04 0.89 0.43 2nocA20 ILE 59 H -0.00 0.77 -0.10 -0.55 8.25 8.37 2nocA20 ILE 59 HA 0.00 -0.00 0.28 -0.75 4.18 3.71 2nocA20 ILE 59 HB 0.00 0.05 0.10 -0.04 1.89 2.01 2nocA20 ILE 59 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 2nocA20 ILE 59 HG13 0.00 0.02 0.02 -0.04 1.21 1.22 2nocA20 ILE 59 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 2nocA20 ILE 59 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.62 2nocA20 LYS 60 H -0.01 0.61 -0.16 -0.55 8.42 8.31 2nocA20 LYS 60 HA -0.01 0.05 0.48 -0.75 4.32 4.09 2nocA20 LYS 60 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 2nocA20 LYS 60 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 2nocA20 LYS 60 HG2 -0.00 0.22 0.14 -0.04 1.46 1.78 2nocA20 LYS 60 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2nocA20 LYS 60 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2nocA20 LYS 60 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.50 2nocA20 LYS 60 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2nocA20 LYS 60 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2nocA20 LYS 61 H -0.01 0.59 -0.13 -0.55 8.42 8.31 2nocA20 LYS 61 HA -0.01 0.02 0.42 -0.75 4.32 3.99 2nocA20 LYS 61 HB2 -0.02 0.50 0.23 -0.04 1.87 2.55 2nocA20 LYS 61 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.69 2nocA20 LYS 61 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.38 2nocA20 LYS 61 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2nocA20 LYS 61 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 2nocA20 LYS 61 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 2nocA20 LYS 61 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 2nocA20 LYS 61 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87 2nocA20 ALA 62 H -0.01 0.59 -0.25 -0.55 8.40 8.19 2nocA20 ALA 62 HA -0.01 0.03 0.41 -0.75 4.34 4.02 2nocA20 ALA 62 HB3 0.00 0.04 0.01 -0.04 1.41 1.41 2nocA20 ASP 63 H -0.01 0.38 -0.30 -0.55 8.40 7.92 2nocA20 ASP 63 HA -0.02 -0.07 0.58 -0.75 4.63 4.37 2nocA20 ASP 63 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.79 2nocA20 ASP 63 HB3 -0.02 0.17 0.23 -0.04 2.70 3.05 2nocA20 GLU 64 H -0.01 0.54 -0.11 -0.55 8.60 8.48 2nocA20 GLU 64 HA -0.01 -0.00 0.39 -0.75 4.29 3.91 2nocA20 GLU 64 HB2 -0.01 0.19 0.22 -0.04 2.09 2.44 2nocA20 GLU 64 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 2nocA20 GLU 64 HG2 -0.01 0.32 -0.03 -0.04 2.34 2.58 2nocA20 GLU 64 HG3 -0.01 -0.09 -0.05 -0.04 2.34 2.15 2nocA20 LYS 65 H -0.01 0.35 -0.32 -0.55 8.42 7.88 2nocA20 LYS 65 HA -0.01 0.09 0.66 -0.75 4.32 4.30 2nocA20 LYS 65 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.80 2nocA20 LYS 65 HB3 -0.01 0.01 -0.08 -0.04 1.79 1.66 2nocA20 LYS 65 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2nocA20 LYS 65 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.43 2nocA20 LYS 65 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.51 2nocA20 LYS 65 HD3 -0.02 -0.03 -0.15 -0.04 1.68 1.43 2nocA20 LYS 65 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.89 2nocA20 LYS 65 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.97 2nocA20 GLY 66 H -0.01 0.23 -0.28 -0.55 8.43 7.82 2nocA20 GLY 66 HA2 -0.02 0.00 0.39 -0.51 4.01 3.88 2nocA20 GLY 66 HA3 -0.01 0.12 0.67 -0.51 4.01 4.27 2nocA20 ALA 67 H 0.00 0.15 0.15 -0.55 8.40 8.16 2nocA20 ALA 67 HA 0.04 0.17 0.82 -0.75 4.34 4.62 2nocA20 ALA 67 HB3 0.04 0.00 -0.08 -0.04 1.41 1.33 2nocA20 ASP 68 H 0.14 0.57 0.45 -0.55 8.40 9.01 2nocA20 ASP 68 HA 0.09 0.08 0.72 -0.75 4.63 4.77 2nocA20 ASP 68 HB2 0.29 -0.00 0.20 -0.04 2.71 3.16 2nocA20 ASP 68 HB3 0.29 0.02 0.00 -0.04 2.70 2.97 2nocA20 VAL 69 H 0.21 0.66 0.39 -0.55 8.24 8.96 2nocA20 VAL 69 HA 0.11 0.31 1.07 -0.75 4.13 4.87 2nocA20 VAL 69 HB 0.14 -0.06 0.05 -0.04 2.12 2.22 2nocA20 VAL 69 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 2nocA20 VAL 69 HG23 -0.07 -0.00 -0.20 -0.04 0.95 0.63 2nocA20 VAL 70 H 0.08 0.77 0.18 -0.55 8.24 8.72 2nocA20 VAL 70 HA 0.09 0.19 0.86 -0.75 4.13 4.52 2nocA20 VAL 70 HB 0.03 -0.04 -0.19 -0.04 2.12 1.88 2nocA20 VAL 70 HG13 0.04 -0.00 -0.30 -0.04 0.97 0.66 2nocA20 VAL 70 HG23 0.04 -0.01 -0.37 -0.04 0.95 0.57 2nocA20 VAL 71 H 0.06 0.50 0.06 -0.55 8.24 8.31 2nocA20 VAL 71 HA -0.04 0.13 0.90 -0.75 4.13 4.37 2nocA20 VAL 71 HB 0.03 -0.03 0.23 -0.04 2.12 2.31 2nocA20 VAL 71 HG13 -0.22 -0.00 -0.15 -0.04 0.97 0.56 2nocA20 VAL 71 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 2nocA20 LEU 72 H -0.03 0.22 0.01 -0.55 8.37 8.02 2nocA20 LEU 72 HA -0.01 0.07 0.66 -0.75 4.35 4.31 2nocA20 LEU 72 HB2 -0.02 0.04 0.21 -0.04 1.64 1.83 2nocA20 LEU 72 HB3 -0.01 0.04 0.11 -0.04 1.64 1.73 2nocA20 LEU 72 HG -0.00 -0.02 -0.04 -0.04 1.64 1.53 2nocA20 LEU 72 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2nocA20 LEU 72 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 2nocA20 THR 73 H -0.02 0.29 0.30 -0.55 8.28 8.30 2nocA20 THR 73 HA -0.03 0.14 0.49 -0.75 4.39 4.24 2nocA20 THR 73 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 2nocA20 THR 73 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 2nocA20 SER 74 H -0.01 0.17 -0.26 -0.55 8.46 7.81 2nocA20 SER 74 HA 0.00 -0.23 0.58 -0.75 4.49 4.09 2nocA20 SER 74 HB2 -0.01 0.05 0.03 -0.04 3.95 3.99 2nocA20 SER 74 HB3 -0.00 -0.09 -0.12 -0.04 3.93 3.68 2nocA20 GLY 75 H 0.01 0.10 0.25 -0.55 8.43 8.24 2nocA20 GLY 75 HA2 -0.00 0.17 0.44 -0.51 4.01 4.11 2nocA20 GLY 75 HA3 0.00 0.03 0.38 -0.51 4.01 3.91 2nocA20 GLN 76 H 0.01 0.12 0.02 -0.55 8.47 8.07 2nocA20 GLN 76 HA 0.01 0.17 0.36 -0.75 4.36 4.14 2nocA20 GLN 76 HB2 0.01 0.06 0.10 -0.04 2.15 2.27 2nocA20 GLN 76 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 2nocA20 GLN 76 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 2nocA20 GLN 76 HG3 0.01 -0.19 -0.03 -0.04 2.39 2.14 2nocA20 GLN 76 HE21 0.00 -0.10 -0.04 -0.04 6.97 6.79 2nocA20 GLN 76 HE22 0.00 0.07 -0.04 -0.04 7.69 7.68 2nocA20 THR 77 H 0.00 0.78 0.02 -0.55 8.28 8.53 2nocA20 THR 77 HA 0.01 0.02 0.54 -0.75 4.39 4.21 2nocA20 THR 77 HB -0.00 0.08 0.16 -0.04 4.32 4.51 2nocA20 THR 77 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.06 2nocA20 GLU 78 H 0.01 0.19 -0.16 -0.55 8.60 8.10 2nocA20 GLU 78 HA 0.00 0.07 0.32 -0.75 4.29 3.93 2nocA20 GLU 78 HB2 0.00 0.17 -0.00 -0.04 2.09 2.22 2nocA20 GLU 78 HB3 0.00 -0.08 -0.03 -0.04 1.99 1.84 2nocA20 GLU 78 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 2nocA20 GLU 78 HG3 0.00 -0.01 0.09 -0.04 2.34 2.39 2nocA20 ASN 79 H 0.01 0.04 0.02 -0.55 8.53 8.05 2nocA20 ASN 79 HA 0.01 0.30 0.98 -0.75 4.76 5.30 2nocA20 ASN 79 HB2 0.01 0.02 -0.02 -0.04 2.88 2.85 2nocA20 ASN 79 HB3 0.01 -0.17 0.21 -0.04 2.79 2.80 2nocA20 ASN 79 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 2nocA20 ASN 79 HD22 0.00 0.03 0.00 -0.04 7.74 7.73 2nocA20 LYS 80 H 0.01 0.11 0.11 -0.55 8.42 8.09 2nocA20 LYS 80 HA 0.03 0.20 0.46 -0.75 4.32 4.25 2nocA20 LYS 80 HB2 0.02 0.06 0.16 -0.04 1.87 2.06 2nocA20 LYS 80 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 2nocA20 LYS 80 HG2 0.01 -0.10 0.13 -0.04 1.46 1.46 2nocA20 LYS 80 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 2nocA20 LYS 80 HD2 -0.00 0.04 0.06 -0.04 1.69 1.74 2nocA20 LYS 80 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 2nocA20 LYS 80 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 2nocA20 LYS 80 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 2nocA20 ILE 81 H 0.03 0.60 -0.50 -0.55 8.25 7.82 2nocA20 ILE 81 HA 0.03 0.01 0.34 -0.75 4.18 3.80 2nocA20 ILE 81 HB 0.00 -0.06 -0.09 -0.04 1.89 1.70 2nocA20 ILE 81 HG12 0.02 0.30 0.04 -0.04 1.49 1.81 2nocA20 ILE 81 HG13 0.01 -0.06 0.07 -0.04 1.21 1.18 2nocA20 ILE 81 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2nocA20 ILE 81 HD13 -0.00 -0.03 -0.22 -0.04 0.88 0.58 2nocA20 HIS 82 H 0.08 0.05 0.23 -0.55 8.41 8.22 2nocA20 HIS 82 HA -0.00 0.22 0.48 -0.75 4.63 4.57 2nocA20 HIS 82 HB2 -0.00 0.08 -0.21 -0.04 3.26 3.09 2nocA20 HIS 82 HB3 -0.00 -0.04 0.12 -0.04 3.20 3.23 2nocA20 HIS 82 HD2 -0.00 -0.04 0.13 -0.04 6.97 7.02 2nocA20 HIS 82 HE1 -0.00 -0.05 0.06 -0.04 7.75 7.71 2nocA20 GLY 83 H 0.02 -0.03 0.08 -0.55 8.43 7.95 2nocA20 GLY 83 HA2 0.03 0.20 0.51 -0.51 4.01 4.24 2nocA20 GLY 83 HA3 0.01 -0.12 0.38 -0.51 4.01 3.76 2nocA20 THR 84 H -0.00 0.12 -0.04 -0.55 8.28 7.81 2nocA20 THR 84 HA -0.02 0.20 1.06 -0.75 4.39 4.87 2nocA20 THR 84 HB -0.01 0.12 0.16 -0.04 4.32 4.55 2nocA20 THR 84 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 2nocA20 ALA 85 H -0.02 0.93 0.30 -0.55 8.40 9.07 2nocA20 ALA 85 HA -0.01 -0.05 0.66 -0.75 4.34 4.19 2nocA20 ALA 85 HB3 -0.01 0.00 -0.09 -0.04 1.41 1.27 2nocA20 ASP 86 H 0.01 0.62 0.32 -0.55 8.40 8.79 2nocA20 ASP 86 HA -0.07 0.15 1.05 -0.75 4.63 5.00 2nocA20 ASP 86 HB2 0.11 -0.03 0.19 -0.04 2.71 2.94 2nocA20 ASP 86 HB3 0.01 0.10 0.01 -0.04 2.70 2.77 2nocA20 ILE 87 H -0.16 0.37 0.32 -0.55 8.25 8.24 2nocA20 ILE 87 HA 0.06 0.19 1.08 -0.75 4.18 4.76 2nocA20 ILE 87 HB 0.01 0.04 0.08 -0.04 1.89 1.98 2nocA20 ILE 87 HG12 -0.08 0.10 0.12 -0.04 1.49 1.58 2nocA20 ILE 87 HG13 -0.08 -0.07 -0.11 -0.04 1.21 0.91 2nocA20 ILE 87 HG23 -0.00 -0.04 -0.15 -0.04 0.93 0.70 2nocA20 ILE 87 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 2nocA20 TYR 88 H 0.19 0.79 0.43 -0.55 8.29 9.15 2nocA20 TYR 88 HA 0.10 0.23 1.16 -0.75 4.56 5.29 2nocA20 TYR 88 HB2 0.09 -0.10 0.00 -0.04 3.06 3.01 2nocA20 TYR 88 HB3 0.18 0.06 -0.01 -0.04 2.98 3.17 2nocA20 TYR 88 HD2 0.11 0.02 -0.36 -0.04 7.15 6.88 2nocA20 TYR 88 HE2 0.14 -0.01 -0.17 -0.04 6.85 6.77 2nocA20 LYS 89 H 0.21 0.82 0.43 -0.55 8.42 9.33 2nocA20 LYS 89 HA 0.14 -0.08 1.06 -0.75 4.32 4.68 2nocA20 LYS 89 HB2 0.04 0.10 0.07 -0.04 1.87 2.04 2nocA20 LYS 89 HB3 0.05 -0.04 0.07 -0.04 1.79 1.83 2nocA20 LYS 89 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.36 2nocA20 LYS 89 HG3 -0.02 0.28 -0.22 -0.04 1.46 1.45 2nocA20 LYS 89 HD2 0.02 -0.23 0.05 -0.04 1.69 1.48 2nocA20 LYS 89 HD3 0.00 0.27 0.01 -0.04 1.68 1.92 2nocA20 LYS 89 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2nocA20 LYS 89 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2nocA20 LYS 90 H -0.03 0.08 0.18 -0.55 8.42 8.09 2nocA20 LYS 90 HA -0.95 0.06 0.71 -0.75 4.32 3.40 2nocA20 LYS 90 HB2 -0.36 -0.12 0.15 -0.04 1.87 1.50 2nocA20 LYS 90 HB3 -0.25 0.06 0.08 -0.04 1.79 1.64 2nocA20 LYS 90 HG2 -1.26 -0.05 0.07 -0.04 1.46 0.18 2nocA20 LYS 90 HG3 -0.40 0.22 0.05 -0.04 1.46 1.28 2nocA20 LYS 90 HD2 -0.20 -0.02 -0.14 -0.04 1.69 1.29 2nocA20 LYS 90 HD3 -0.29 0.12 -0.06 -0.04 1.68 1.41 2nocA20 LYS 90 HE2 -0.25 -0.10 0.05 -0.04 2.99 2.65 2nocA20 LYS 90 HE3 -0.14 -0.17 -0.16 -0.04 2.99 2.48 2nocA20 LYS 91 H -0.34 0.48 0.36 -0.55 8.42 8.36 2nocA20 LYS 91 HA -0.09 0.08 0.36 -0.75 4.32 3.92 2nocA20 LYS 91 HB2 -0.14 0.11 0.15 -0.04 1.87 1.95 2nocA20 LYS 91 HB3 -0.08 -0.28 0.20 -0.04 1.79 1.59 2nocA20 LYS 91 HG2 -0.05 -0.05 -0.12 -0.04 1.46 1.20 2nocA20 LYS 91 HG3 -0.09 0.06 -0.23 -0.04 1.46 1.16 2nocA20 LYS 91 HD2 -0.05 0.16 -0.26 -0.04 1.69 1.50 2nocA20 LYS 91 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.51 2nocA20 LYS 91 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2nocA20 LYS 91 HE3 -0.04 0.02 0.01 -0.04 2.99 2.95 2nocA20 LEU 92 H -0.05 0.07 0.16 -0.55 8.37 8.00 2nocA20 LEU 92 HA -0.03 0.26 0.47 -0.75 4.35 4.30 2nocA20 LEU 92 HB2 0.04 0.00 0.09 -0.04 1.64 1.73 2nocA20 LEU 92 HB3 -0.01 0.04 -0.00 -0.04 1.64 1.63 2nocA20 LEU 92 HG -0.01 -0.02 -0.01 -0.04 1.64 1.56 2nocA20 LEU 92 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 2nocA20 LEU 92 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 2nocA20 GLU 93 H -0.05 -0.05 -0.05 -0.55 8.60 7.90 2nocA20 GLU 93 HA -0.05 0.04 0.58 -0.75 4.29 4.11 2nocA20 GLU 93 HB2 -0.13 0.02 0.17 -0.04 2.09 2.11 2nocA20 GLU 93 HB3 -0.17 0.02 0.03 -0.04 1.99 1.83 2nocA20 GLU 93 HG2 -0.08 0.03 0.05 -0.04 2.34 2.31 2nocA20 GLU 93 HG3 -0.05 0.01 0.04 -0.04 2.34 2.29 2nocA20 HIS 94 H -0.18 0.22 0.21 -0.55 8.41 8.12 2nocA20 HIS 94 HA -0.18 0.11 0.62 -0.75 4.63 4.43 2nocA20 HIS 94 HB2 -0.10 -0.01 -0.01 -0.04 3.26 3.10 2nocA20 HIS 94 HB3 -0.10 0.11 -0.37 -0.04 3.20 2.81 2nocA20 HIS 94 HD2 -0.18 -0.03 -0.20 -0.04 6.97 6.52 2nocA20 HIS 94 HE1 -0.03 -0.04 0.04 -0.04 7.75 7.67 2nocA20 HIS 95 H -0.11 0.20 0.07 -0.55 8.41 8.02 2nocA20 HIS 95 HA -0.39 0.21 0.91 -0.75 4.63 4.60 2nocA20 HIS 95 HB2 -0.19 0.01 -0.03 -0.04 3.26 3.02 2nocA20 HIS 95 HB3 -0.21 0.01 0.11 -0.04 3.20 3.07 2nocA20 HIS 95 HD2 -0.03 0.01 -0.05 -0.04 6.97 6.85 2nocA20 HIS 95 HE1 -0.10 -0.01 -0.07 -0.04 7.75 7.53 2nocA20 HIS 96 H -0.14 0.15 0.14 -0.55 8.41 8.02 2nocA20 HIS 96 HA -0.06 0.16 0.76 -0.75 4.63 4.74 2nocA20 HIS 96 HB2 -0.03 0.02 0.04 -0.04 3.26 3.25 2nocA20 HIS 96 HB3 0.02 -0.03 -0.08 -0.04 3.20 3.07 2nocA20 HIS 96 HD2 0.05 0.02 -0.11 -0.04 6.97 6.88 2nocA20 HIS 96 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 2nocA20 HIS 97 H 0.15 0.09 0.03 -0.55 8.41 8.14 2nocA20 HIS 97 HA 0.13 0.21 0.79 -0.75 4.63 5.01 2nocA20 HIS 97 HB2 0.13 -0.06 0.14 -0.04 3.26 3.43 2nocA20 HIS 97 HB3 0.15 0.02 0.04 -0.04 3.20 3.36 2nocA20 HIS 97 HD2 0.09 -0.02 -0.09 -0.04 6.97 6.91 2nocA20 HIS 97 HE1 0.09 -0.02 -0.04 -0.04 7.75 7.74 2nocA20 HIS 98 H 0.18 0.20 0.13 -0.55 8.41 8.38 2nocA20 HIS 98 HA 0.08 0.14 0.65 -0.75 4.63 4.74 2nocA20 HIS 98 HB2 -0.04 0.06 0.09 -0.04 3.26 3.33 2nocA20 HIS 98 HB3 0.05 0.03 -0.14 -0.04 3.20 3.10 2nocA20 HIS 98 HD2 -0.06 0.08 -0.12 -0.04 6.97 6.83 2nocA20 HIS 98 HE1 0.02 -0.00 0.02 -0.04 7.75 7.75 2nocA20 HIS 99 H 0.12 0.18 -0.00 -0.55 8.41 8.16 2nocA20 HIS 99 HA -0.07 0.17 0.46 -0.75 4.63 4.44 2nocA20 HIS 99 HB2 -0.03 0.05 0.07 -0.04 3.26 3.31 2nocA20 HIS 99 HB3 -0.07 0.02 0.03 -0.04 3.20 3.13 2nocA20 HIS 99 HD2 -0.00 0.02 0.02 -0.04 6.97 6.96 2nocA20 HIS 99 HE1 0.01 0.02 0.02 -0.04 7.75 7.75