============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 15 0.900 0.036 -1.736 10.742 -99.200 -91.000 HIS 30 0.900 22.415 15.571 31.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1napA1 ALA 21 HA 0.02 -0.08 0.14 -0.75 4.34 3.67 1napA1 ALA 21 HB3 0.02 -0.03 -0.06 -0.04 1.41 1.29 1napA1 GLU 22 H 0.04 -0.03 0.08 -0.55 8.60 8.15 1napA1 GLU 22 HA 0.18 0.23 0.82 -0.75 4.29 4.78 1napA1 GLU 22 HB2 0.06 0.03 0.05 -0.04 2.09 2.18 1napA1 GLU 22 HB3 0.04 -0.06 0.12 -0.04 1.99 2.04 1napA1 GLU 22 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.09 1napA1 GLU 22 HG3 -0.02 0.03 -0.17 -0.04 2.34 2.14 1napA1 LEU 23 H 0.04 -0.01 0.12 -0.55 8.37 7.98 1napA1 LEU 23 HA 0.05 0.12 0.52 -0.75 4.35 4.29 1napA1 LEU 23 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 1napA1 LEU 23 HB3 0.02 -0.04 0.17 -0.04 1.64 1.75 1napA1 LEU 23 HG 0.02 0.04 -0.00 -0.04 1.64 1.65 1napA1 LEU 23 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 1napA1 LEU 23 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 1napA1 ARG 24 H 0.08 0.74 0.21 -0.55 8.46 8.93 1napA1 ARG 24 HA 0.02 0.14 0.74 -0.75 4.34 4.49 1napA1 ARG 24 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1napA1 ARG 24 HB3 0.02 0.03 -0.31 -0.04 1.80 1.50 1napA1 ARG 24 HG2 0.10 0.13 0.03 -0.04 1.67 1.89 1napA1 ARG 24 HG3 0.05 -0.05 0.07 -0.04 1.67 1.70 1napA1 ARG 24 HD2 -0.11 -0.08 -0.00 -0.04 3.22 2.99 1napA1 ARG 24 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.10 1napA1 CYS 25 H 0.02 0.03 -0.06 -0.55 8.50 7.94 1napA1 CYS 25 HA 0.02 0.06 0.40 -0.75 4.58 4.30 1napA1 CYS 25 HB2 0.01 0.06 -0.11 -0.04 2.97 2.89 1napA1 CYS 25 HB3 0.01 -0.06 -0.03 -0.04 2.97 2.86 1napA1 LEU 26 H 0.01 0.03 0.13 -0.55 8.37 8.00 1napA1 LEU 26 HA 0.01 0.23 0.69 -0.75 4.35 4.53 1napA1 LEU 26 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 1napA1 LEU 26 HB3 0.01 -0.06 0.06 -0.04 1.64 1.60 1napA1 LEU 26 HG 0.00 0.05 0.02 -0.04 1.64 1.67 1napA1 LEU 26 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1napA1 LEU 26 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1napA1 CYS 27 H 0.01 -0.01 0.01 -0.55 8.50 7.96 1napA1 CYS 27 HA 0.01 0.12 0.59 -0.75 4.58 4.54 1napA1 CYS 27 HB2 0.01 -0.02 0.11 -0.04 2.97 3.03 1napA1 CYS 27 HB3 0.01 0.10 -0.04 -0.04 2.97 2.99 1napA1 ILE 28 H 0.00 0.38 0.12 -0.55 8.25 8.20 1napA1 ILE 28 HA 0.01 0.05 0.39 -0.75 4.18 3.87 1napA1 ILE 28 HB 0.00 -0.03 0.17 -0.04 1.89 2.00 1napA1 ILE 28 HG12 0.00 0.14 -0.05 -0.04 1.49 1.55 1napA1 ILE 28 HG13 0.00 -0.00 -0.01 -0.04 1.21 1.16 1napA1 ILE 28 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1napA1 ILE 28 HD13 0.01 -0.02 -0.25 -0.04 0.88 0.58 1napA1 LYS 29 H 0.00 0.10 0.06 -0.55 8.42 8.02 1napA1 LYS 29 HA 0.00 0.15 0.78 -0.75 4.32 4.50 1napA1 LYS 29 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 1napA1 LYS 29 HB3 0.00 0.03 -0.10 -0.04 1.79 1.68 1napA1 LYS 29 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 1napA1 LYS 29 HG3 0.00 0.02 0.00 -0.04 1.46 1.45 1napA1 LYS 29 HD2 0.00 0.18 -0.40 -0.04 1.69 1.43 1napA1 LYS 29 HD3 0.00 -0.06 -0.25 -0.04 1.68 1.33 1napA1 LYS 29 HE2 0.00 0.04 -0.05 -0.04 2.99 2.95 1napA1 LYS 29 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1napA1 THR 30 H 0.00 0.21 0.14 -0.55 8.28 8.09 1napA1 THR 30 HA 0.00 0.31 0.84 -0.75 4.39 4.80 1napA1 THR 30 HB 0.00 0.02 -0.10 -0.04 4.32 4.20 1napA1 THR 30 HG23 0.00 -0.03 -0.24 -0.04 1.22 0.92 1napA1 THR 31 H 0.01 0.61 0.36 -0.55 8.28 8.71 1napA1 THR 31 HA 0.00 0.17 0.93 -0.75 4.39 4.74 1napA1 THR 31 HB 0.00 0.04 -0.05 -0.04 4.32 4.27 1napA1 THR 31 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 1napA1 SER 32 H 0.01 0.11 0.21 -0.55 8.46 8.24 1napA1 SER 32 HA 0.01 0.17 0.95 -0.75 4.49 4.87 1napA1 SER 32 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 1napA1 SER 32 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1napA1 GLY 33 H 0.01 -0.00 0.09 -0.55 8.43 7.99 1napA1 GLY 33 HA2 0.02 0.24 0.91 -0.51 4.01 4.68 1napA1 GLY 33 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 1napA1 ILE 34 H 0.06 0.58 0.14 -0.55 8.25 8.48 1napA1 ILE 34 HA 0.04 0.14 0.53 -0.75 4.18 4.13 1napA1 ILE 34 HB 0.05 0.06 -0.31 -0.04 1.89 1.64 1napA1 ILE 34 HG12 0.02 0.03 -0.26 -0.04 1.49 1.24 1napA1 ILE 34 HG13 0.03 -0.09 -0.49 -0.04 1.21 0.62 1napA1 ILE 34 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1napA1 ILE 34 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 1napA1 HIS 35 H 0.11 0.17 0.08 -0.55 8.41 8.22 1napA1 HIS 35 HA 0.00 0.30 0.92 -0.75 4.63 5.10 1napA1 HIS 35 HB2 0.00 0.00 0.06 -0.04 3.26 3.28 1napA1 HIS 35 HB3 0.00 -0.08 0.04 -0.04 3.20 3.12 1napA1 HIS 35 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 1napA1 HIS 35 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 1napA1 PRO 36 HA -0.04 0.06 0.28 -0.51 4.44 4.24 1napA1 PRO 36 HB2 -0.15 0.04 -0.05 -0.04 2.28 2.08 1napA1 PRO 36 HB3 -0.09 0.14 0.02 -0.04 2.02 2.06 1napA1 PRO 36 HG2 -0.39 0.04 0.06 -0.04 2.03 1.71 1napA1 PRO 36 HG3 -0.15 0.08 0.07 -0.04 2.03 2.00 1napA1 PRO 36 HD2 -0.96 0.06 0.26 -0.04 3.68 3.00 1napA1 PRO 36 HD3 -0.05 0.25 0.18 -0.04 3.65 4.00 1napA1 LYS 37 H -0.06 0.02 -0.44 -0.55 8.42 7.39 1napA1 LYS 37 HA -0.02 0.17 0.39 -0.75 4.32 4.10 1napA1 LYS 37 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.82 1napA1 LYS 37 HB3 0.02 -0.01 -0.04 -0.04 1.79 1.71 1napA1 LYS 37 HG2 0.00 0.02 0.00 -0.04 1.46 1.44 1napA1 LYS 37 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 1napA1 LYS 37 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1napA1 LYS 37 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1napA1 LYS 37 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1napA1 LYS 37 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.89 1napA1 ASN 38 H 0.02 0.39 -0.09 -0.55 8.53 8.31 1napA1 ASN 38 HA 0.01 0.08 0.49 -0.75 4.76 4.59 1napA1 ASN 38 HB2 0.02 0.00 -0.02 -0.04 2.88 2.84 1napA1 ASN 38 HB3 0.02 -0.07 0.13 -0.04 2.79 2.83 1napA1 ASN 38 HD21 0.07 -0.04 0.07 -0.04 7.03 7.09 1napA1 ASN 38 HD22 0.04 -0.05 0.07 -0.04 7.74 7.75 1napA1 ILE 39 H 0.00 0.35 -0.42 -0.55 8.25 7.63 1napA1 ILE 39 HA 0.00 -0.00 0.59 -0.75 4.18 4.02 1napA1 ILE 39 HB -0.01 0.23 0.01 -0.04 1.89 2.08 1napA1 ILE 39 HG12 0.01 -0.04 -0.21 -0.04 1.49 1.21 1napA1 ILE 39 HG13 0.01 -0.08 -0.24 -0.04 1.21 0.85 1napA1 ILE 39 HG23 -0.00 0.01 -0.38 -0.04 0.93 0.51 1napA1 ILE 39 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 1napA1 GLN 40 H 0.00 0.53 0.36 -0.55 8.47 8.82 1napA1 GLN 40 HA -0.00 0.13 0.63 -0.75 4.36 4.37 1napA1 GLN 40 HB2 0.00 -0.07 -0.18 -0.04 2.15 1.86 1napA1 GLN 40 HB3 0.00 0.11 0.09 -0.04 2.02 2.18 1napA1 GLN 40 HG2 -0.00 0.00 -0.17 -0.04 2.40 2.20 1napA1 GLN 40 HG3 -0.00 -0.02 -0.05 -0.04 2.39 2.28 1napA1 GLN 40 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.83 1napA1 GLN 40 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 1napA1 SER 41 H 0.00 0.38 0.34 -0.55 8.46 8.64 1napA1 SER 41 HA -0.00 0.18 0.69 -0.75 4.49 4.61 1napA1 SER 41 HB2 -0.00 0.03 0.09 -0.04 3.95 4.02 1napA1 SER 41 HB3 -0.00 0.07 -0.21 -0.04 3.93 3.75 1napA1 LEU 42 H -0.00 0.32 0.19 -0.55 8.37 8.34 1napA1 LEU 42 HA 0.00 0.25 0.89 -0.75 4.35 4.74 1napA1 LEU 42 HB2 -0.00 0.02 -0.00 -0.04 1.64 1.62 1napA1 LEU 42 HB3 0.00 -0.01 -0.13 -0.04 1.64 1.46 1napA1 LEU 42 HG -0.00 -0.02 -0.40 -0.04 1.64 1.18 1napA1 LEU 42 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.77 1napA1 LEU 42 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 1napA1 GLU 43 H 0.00 0.55 0.26 -0.55 8.60 8.87 1napA1 GLU 43 HA 0.00 0.21 0.97 -0.75 4.29 4.72 1napA1 GLU 43 HB2 0.00 -0.09 0.08 -0.04 2.09 2.04 1napA1 GLU 43 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 1napA1 GLU 43 HG2 0.00 0.05 -0.08 -0.04 2.34 2.27 1napA1 GLU 43 HG3 0.00 -0.04 -0.21 -0.04 2.34 2.05 1napA1 VAL 44 H 0.00 0.25 0.14 -0.55 8.24 8.08 1napA1 VAL 44 HA 0.00 0.23 0.86 -0.75 4.13 4.47 1napA1 VAL 44 HB 0.00 0.01 0.13 -0.04 2.12 2.22 1napA1 VAL 44 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1napA1 VAL 44 HG23 0.00 0.01 -0.14 -0.04 0.95 0.77 1napA1 ILE 45 H 0.01 0.71 0.30 -0.55 8.25 8.71 1napA1 ILE 45 HA 0.01 0.09 0.85 -0.75 4.18 4.37 1napA1 ILE 45 HB 0.01 -0.07 0.18 -0.04 1.89 1.97 1napA1 ILE 45 HG12 0.01 0.04 -0.17 -0.04 1.49 1.32 1napA1 ILE 45 HG13 0.01 -0.05 -0.36 -0.04 1.21 0.76 1napA1 ILE 45 HG23 0.01 0.05 -0.02 -0.04 0.93 0.93 1napA1 ILE 45 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1napA1 GLY 46 H 0.01 0.12 0.10 -0.55 8.43 8.11 1napA1 GLY 46 HA2 0.00 -0.02 0.39 -0.51 4.01 3.88 1napA1 GLY 46 HA3 0.00 0.06 0.30 -0.51 4.01 3.87 1napA1 LYS 47 H 0.00 0.01 0.09 -0.55 8.42 7.97 1napA1 LYS 47 HA 0.00 0.23 0.25 -0.75 4.32 4.04 1napA1 LYS 47 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.78 1napA1 LYS 47 HB3 -0.00 0.09 -0.04 -0.04 1.79 1.79 1napA1 LYS 47 HG2 -0.00 0.10 -0.33 -0.04 1.46 1.19 1napA1 LYS 47 HG3 0.00 -0.12 -0.08 -0.04 1.46 1.22 1napA1 LYS 47 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 1napA1 LYS 47 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1napA1 LYS 47 HE2 -0.00 0.24 0.07 -0.04 2.99 3.26 1napA1 LYS 47 HE3 -0.00 -0.12 0.05 -0.04 2.99 2.88 1napA1 GLY 48 H 0.00 0.55 0.24 -0.55 8.43 8.68 1napA1 GLY 48 HA2 -0.00 0.19 0.70 -0.51 4.01 4.39 1napA1 GLY 48 HA3 0.02 -0.00 0.30 -0.51 4.01 3.82 1napA1 THR 49 H -0.02 0.17 0.14 -0.55 8.28 8.03 1napA1 THR 49 HA -0.13 0.13 0.47 -0.75 4.39 4.11 1napA1 THR 49 HB -0.32 0.04 0.07 -0.04 4.32 4.07 1napA1 THR 49 HG23 -0.06 0.01 0.02 -0.04 1.22 1.15 1napA1 HIS 50 H 0.04 0.02 -0.11 -0.55 8.41 7.81 1napA1 HIS 50 HA 0.00 0.36 0.83 -0.75 4.63 5.07 1napA1 HIS 50 HB2 0.00 -0.04 0.07 -0.04 3.26 3.25 1napA1 HIS 50 HB3 0.00 0.08 0.22 -0.04 3.20 3.45 1napA1 HIS 50 HD2 0.00 -0.07 0.02 -0.04 6.97 6.88 1napA1 HIS 50 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 1napA1 CYS 51 H 0.00 0.32 -0.64 -0.55 8.50 7.63 1napA1 CYS 51 HA 0.02 -0.03 0.49 -0.75 4.58 4.31 1napA1 CYS 51 HB2 0.04 0.21 -0.15 -0.04 2.97 3.03 1napA1 CYS 51 HB3 0.03 0.04 -0.05 -0.04 2.97 2.94 1napA1 ASN 52 H 0.00 0.15 0.06 -0.55 8.53 8.20 1napA1 ASN 52 HA -0.01 0.13 0.42 -0.75 4.76 4.54 1napA1 ASN 52 HB2 -0.00 0.02 0.11 -0.04 2.88 2.97 1napA1 ASN 52 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 1napA1 ASN 52 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 1napA1 ASN 52 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 1napA1 GLN 53 H 0.01 0.02 -0.59 -0.55 8.47 7.36 1napA1 GLN 53 HA 0.00 0.23 0.99 -0.75 4.36 4.84 1napA1 GLN 53 HB2 0.00 0.02 0.09 -0.04 2.15 2.23 1napA1 GLN 53 HB3 0.00 -0.01 -0.19 -0.04 2.02 1.79 1napA1 GLN 53 HG2 0.01 -0.12 -0.15 -0.04 2.40 2.10 1napA1 GLN 53 HG3 0.01 0.15 -0.28 -0.04 2.39 2.22 1napA1 GLN 53 HE21 0.01 0.12 -0.05 -0.04 6.97 7.00 1napA1 GLN 53 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 1napA1 VAL 54 H 0.00 0.12 0.15 -0.55 8.24 7.96 1napA1 VAL 54 HA 0.00 0.29 0.60 -0.75 4.13 4.27 1napA1 VAL 54 HB 0.00 -0.06 0.14 -0.04 2.12 2.17 1napA1 VAL 54 HG13 0.00 0.01 -0.18 -0.04 0.97 0.75 1napA1 VAL 54 HG23 0.00 -0.02 0.03 -0.04 0.95 0.93 1napA1 GLU 55 H 0.01 0.54 0.30 -0.55 8.60 8.89 1napA1 GLU 55 HA 0.01 0.19 0.92 -0.75 4.29 4.65 1napA1 GLU 55 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1napA1 GLU 55 HB3 0.01 -0.03 0.00 -0.04 1.99 1.92 1napA1 GLU 55 HG2 0.01 0.03 -0.18 -0.04 2.34 2.16 1napA1 GLU 55 HG3 0.01 0.23 -0.12 -0.04 2.34 2.41 1napA1 VAL 56 H 0.01 0.30 0.19 -0.55 8.24 8.19 1napA1 VAL 56 HA 0.00 0.41 0.94 -0.75 4.13 4.72 1napA1 VAL 56 HB 0.00 0.04 0.13 -0.04 2.12 2.26 1napA1 VAL 56 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.73 1napA1 VAL 56 HG23 0.00 -0.00 -0.21 -0.04 0.95 0.70 1napA1 ILE 57 H 0.00 0.60 0.27 -0.55 8.25 8.58 1napA1 ILE 57 HA 0.00 0.21 0.99 -0.75 4.18 4.63 1napA1 ILE 57 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 1napA1 ILE 57 HG12 0.00 0.02 -0.10 -0.04 1.49 1.38 1napA1 ILE 57 HG13 0.00 -0.02 -0.23 -0.04 1.21 0.91 1napA1 ILE 57 HG23 0.00 0.01 -0.19 -0.04 0.93 0.72 1napA1 ILE 57 HD13 0.00 0.01 -0.12 -0.04 0.88 0.74 1napA1 ALA 58 H 0.00 0.68 0.34 -0.55 8.40 8.87 1napA1 ALA 58 HA 0.00 0.17 0.86 -0.75 4.34 4.62 1napA1 ALA 58 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 1napA1 THR 59 H 0.00 0.88 0.38 -0.55 8.28 9.00 1napA1 THR 59 HA 0.00 0.20 0.84 -0.75 4.39 4.68 1napA1 THR 59 HB 0.00 -0.09 0.13 -0.04 4.32 4.32 1napA1 THR 59 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 1napA1 LEU 60 H 0.00 0.86 0.26 -0.55 8.37 8.94 1napA1 LEU 60 HA 0.01 0.28 0.79 -0.75 4.35 4.67 1napA1 LEU 60 HB2 0.01 0.21 0.17 -0.04 1.64 1.98 1napA1 LEU 60 HB3 0.01 -0.20 0.11 -0.04 1.64 1.51 1napA1 LEU 60 HG 0.01 0.02 -0.02 -0.04 1.64 1.61 1napA1 LEU 60 HD13 0.01 0.02 -0.28 -0.04 0.93 0.63 1napA1 LEU 60 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 1napA1 LYS 61 H 0.01 0.62 0.29 -0.55 8.42 8.78 1napA1 LYS 61 HA 0.00 0.10 0.41 -0.75 4.32 4.08 1napA1 LYS 61 HB2 0.01 -0.05 0.12 -0.04 1.87 1.91 1napA1 LYS 61 HB3 0.00 -0.00 0.07 -0.04 1.79 1.82 1napA1 LYS 61 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 1napA1 LYS 61 HG3 0.00 0.03 -0.22 -0.04 1.46 1.23 1napA1 LYS 61 HD2 0.00 0.06 0.08 -0.04 1.69 1.79 1napA1 LYS 61 HD3 0.00 -0.10 0.01 -0.04 1.68 1.55 1napA1 LYS 61 HE2 -0.00 -0.11 0.00 -0.04 2.99 2.84 1napA1 LYS 61 HE3 -0.00 0.14 -0.13 -0.04 2.99 2.95 1napA1 ASP 62 H 0.00 -0.00 -0.33 -0.55 8.40 7.53 1napA1 ASP 62 HA 0.00 0.21 0.67 -0.75 4.63 4.76 1napA1 ASP 62 HB2 0.00 0.04 0.13 -0.04 2.71 2.85 1napA1 ASP 62 HB3 0.00 -0.00 0.03 -0.04 2.70 2.69 1napA1 GLY 63 H 0.00 0.55 -0.35 -0.55 8.43 8.09 1napA1 GLY 63 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 1napA1 GLY 63 HA3 0.00 0.13 0.59 -0.51 4.01 4.22 1napA1 ARG 64 H 0.00 -0.08 -0.29 -0.55 8.46 7.54 1napA1 ARG 64 HA 0.00 0.15 0.51 -0.75 4.34 4.25 1napA1 ARG 64 HB2 0.00 -0.09 -0.03 -0.04 1.90 1.75 1napA1 ARG 64 HB3 0.00 0.07 0.02 -0.04 1.80 1.85 1napA1 ARG 64 HG2 0.00 -0.03 -0.14 -0.04 1.67 1.46 1napA1 ARG 64 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 1napA1 ARG 64 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1napA1 ARG 64 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 1napA1 LYS 65 H 0.00 0.19 0.21 -0.55 8.42 8.27 1napA1 LYS 65 HA 0.00 0.38 1.10 -0.75 4.32 5.05 1napA1 LYS 65 HB2 0.00 -0.03 0.11 -0.04 1.87 1.90 1napA1 LYS 65 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 1napA1 LYS 65 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 1napA1 LYS 65 HG3 0.00 0.06 -0.23 -0.04 1.46 1.25 1napA1 LYS 65 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1napA1 LYS 65 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.52 1napA1 LYS 65 HE2 0.00 0.10 -0.06 -0.04 2.99 2.99 1napA1 LYS 65 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1napA1 ILE 66 H 0.00 0.61 0.34 -0.55 8.25 8.65 1napA1 ILE 66 HA 0.00 0.19 0.92 -0.75 4.18 4.53 1napA1 ILE 66 HB 0.01 0.04 -0.01 -0.04 1.89 1.89 1napA1 ILE 66 HG12 0.01 -0.01 -0.17 -0.04 1.49 1.28 1napA1 ILE 66 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.11 1napA1 ILE 66 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 1napA1 ILE 66 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 1napA1 CYS 67 H 0.00 0.18 0.20 -0.55 8.50 8.33 1napA1 CYS 67 HA 0.01 0.29 0.89 -0.75 4.58 5.01 1napA1 CYS 67 HB2 0.00 0.23 0.30 -0.04 2.97 3.47 1napA1 CYS 67 HB3 0.01 0.03 0.04 -0.04 2.97 3.01 1napA1 LEU 68 H 0.01 0.63 0.39 -0.55 8.37 8.85 1napA1 LEU 68 HA 0.01 0.21 0.90 -0.75 4.35 4.71 1napA1 LEU 68 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.51 1napA1 LEU 68 HB3 0.01 0.02 -0.00 -0.04 1.64 1.63 1napA1 LEU 68 HG 0.01 0.04 -0.11 -0.04 1.64 1.54 1napA1 LEU 68 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.73 1napA1 LEU 68 HD23 0.01 0.00 -0.36 -0.04 0.89 0.51 1napA1 ASP 69 H 0.01 0.51 0.21 -0.55 8.40 8.58 1napA1 ASP 69 HA 0.00 0.15 0.53 -0.75 4.63 4.57 1napA1 ASP 69 HB2 0.01 0.06 -0.11 -0.04 2.71 2.62 1napA1 ASP 69 HB3 0.01 -0.05 0.16 -0.04 2.70 2.77 1napA1 PRO 70 HA 0.00 0.08 0.36 -0.51 4.44 4.37 1napA1 PRO 70 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 1napA1 PRO 70 HB3 0.00 0.02 -0.03 -0.04 2.02 1.98 1napA1 PRO 70 HG2 0.00 -0.06 0.08 -0.04 2.03 2.02 1napA1 PRO 70 HG3 0.00 0.32 0.11 -0.04 2.03 2.43 1napA1 PRO 70 HD2 0.00 0.03 0.31 -0.04 3.68 3.99 1napA1 PRO 70 HD3 0.00 0.37 0.34 -0.04 3.65 4.32 1napA1 ASP 71 H 0.00 0.07 -0.26 -0.55 8.40 7.67 1napA1 ASP 71 HA 0.00 0.18 0.61 -0.75 4.63 4.67 1napA1 ASP 71 HB2 0.00 -0.03 0.00 -0.04 2.71 2.65 1napA1 ASP 71 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 1napA1 ALA 72 H 0.01 0.25 -0.28 -0.55 8.40 7.82 1napA1 ALA 72 HA 0.01 0.17 0.56 -0.75 4.34 4.33 1napA1 ALA 72 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1napA1 PRO 73 HA 0.01 0.08 0.37 -0.51 4.44 4.39 1napA1 PRO 73 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1napA1 PRO 73 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1napA1 PRO 73 HG2 0.00 0.05 0.11 -0.04 2.03 2.16 1napA1 PRO 73 HG3 0.00 0.11 0.13 -0.04 2.03 2.23 1napA1 PRO 73 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 1napA1 PRO 73 HD3 0.00 0.37 0.41 -0.04 3.65 4.39 1napA1 ARG 74 H 0.01 0.10 -0.27 -0.55 8.46 7.74 1napA1 ARG 74 HA 0.02 0.08 0.38 -0.75 4.34 4.06 1napA1 ARG 74 HB2 0.02 -0.07 0.11 -0.04 1.90 1.91 1napA1 ARG 74 HB3 0.03 0.12 -0.05 -0.04 1.80 1.86 1napA1 ARG 74 HG2 0.03 0.00 0.06 -0.04 1.67 1.72 1napA1 ARG 74 HG3 0.02 -0.05 0.04 -0.04 1.67 1.63 1napA1 ARG 74 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1napA1 ARG 74 HD3 0.02 0.16 -0.03 -0.04 3.22 3.33 1napA1 ILE 75 H 0.01 0.18 -0.19 -0.55 8.25 7.70 1napA1 ILE 75 HA 0.01 0.04 0.48 -0.75 4.18 3.95 1napA1 ILE 75 HB 0.01 0.22 0.18 -0.04 1.89 2.25 1napA1 ILE 75 HG12 0.01 -0.12 0.17 -0.04 1.49 1.51 1napA1 ILE 75 HG13 0.01 -0.04 0.14 -0.04 1.21 1.28 1napA1 ILE 75 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.61 1napA1 ILE 75 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.72 1napA1 LYS 76 H 0.01 0.48 -0.07 -0.55 8.42 8.28 1napA1 LYS 76 HA 0.00 0.03 0.37 -0.75 4.32 3.96 1napA1 LYS 76 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 1napA1 LYS 76 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 1napA1 LYS 76 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1napA1 LYS 76 HG3 0.00 0.08 -0.12 -0.04 1.46 1.39 1napA1 LYS 76 HD2 0.00 -0.07 -0.13 -0.04 1.69 1.45 1napA1 LYS 76 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1napA1 LYS 76 HE2 0.00 0.07 -0.16 -0.04 2.99 2.86 1napA1 LYS 76 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.87 1napA1 LYS 77 H 0.01 0.50 -0.36 -0.55 8.42 8.02 1napA1 LYS 77 HA -0.00 0.01 0.49 -0.75 4.32 4.07 1napA1 LYS 77 HB2 0.01 0.11 0.16 -0.04 1.87 2.11 1napA1 LYS 77 HB3 0.00 -0.05 0.07 -0.04 1.79 1.78 1napA1 LYS 77 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.35 1napA1 LYS 77 HG3 0.01 0.21 0.08 -0.04 1.46 1.72 1napA1 LYS 77 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1napA1 LYS 77 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1napA1 LYS 77 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1napA1 LYS 77 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1napA1 ILE 78 H 0.00 0.42 -0.18 -0.55 8.25 7.94 1napA1 ILE 78 HA -0.02 0.03 0.45 -0.75 4.18 3.89 1napA1 ILE 78 HB 0.01 0.11 0.20 -0.04 1.89 2.17 1napA1 ILE 78 HG12 -0.02 -0.08 0.02 -0.04 1.49 1.37 1napA1 ILE 78 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.19 1napA1 ILE 78 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 1napA1 ILE 78 HD13 0.05 0.01 -0.03 -0.04 0.88 0.86 1napA1 VAL 79 H -0.00 0.52 -0.12 -0.55 8.24 8.08 1napA1 VAL 79 HA -0.00 0.02 0.38 -0.75 4.13 3.77 1napA1 VAL 79 HB -0.00 0.12 0.13 -0.04 2.12 2.33 1napA1 VAL 79 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1napA1 VAL 79 HG23 0.00 0.03 -0.05 -0.04 0.95 0.88 1napA1 GLN 80 H -0.00 0.49 -0.20 -0.55 8.47 8.21 1napA1 GLN 80 HA -0.00 0.00 0.43 -0.75 4.36 4.03 1napA1 GLN 80 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.12 1napA1 GLN 80 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.04 1napA1 GLN 80 HG2 -0.00 0.19 0.30 -0.04 2.40 2.84 1napA1 GLN 80 HG3 -0.00 0.01 0.07 -0.04 2.39 2.42 1napA1 GLN 80 HE21 0.00 -0.07 -0.13 -0.04 6.97 6.73 1napA1 GLN 80 HE22 0.00 0.21 -0.64 -0.04 7.69 7.22 1napA1 LYS 81 H -0.01 0.49 -0.20 -0.55 8.42 8.15 1napA1 LYS 81 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 1napA1 LYS 81 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 1napA1 LYS 81 HB3 -0.03 0.21 0.04 -0.04 1.79 1.97 1napA1 LYS 81 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.34 1napA1 LYS 81 HG3 -0.02 0.22 0.06 -0.04 1.46 1.68 1napA1 LYS 81 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 1napA1 LYS 81 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 1napA1 LYS 81 HE2 -0.10 -0.09 -0.01 -0.04 2.99 2.75 1napA1 LYS 81 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1napA1 LYS 82 H -0.01 0.43 -0.32 -0.55 8.42 7.96 1napA1 LYS 82 HA -0.02 0.10 0.47 -0.75 4.32 4.12 1napA1 LYS 82 HB2 -0.01 0.09 0.18 -0.04 1.87 2.10 1napA1 LYS 82 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 1napA1 LYS 82 HG2 -0.02 0.07 -0.03 -0.04 1.46 1.43 1napA1 LYS 82 HG3 -0.01 -0.12 -0.12 -0.04 1.46 1.17 1napA1 LYS 82 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.59 1napA1 LYS 82 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1napA1 LYS 82 HE2 -0.03 -0.09 -0.04 -0.04 2.99 2.79 1napA1 LYS 82 HE3 -0.01 -0.15 -0.09 -0.04 2.99 2.70 1napA1 LEU 83 H -0.01 0.49 -0.08 -0.55 8.37 8.22 1napA1 LEU 83 HA -0.00 0.02 0.43 -0.75 4.35 4.04 1napA1 LEU 83 HB2 -0.00 0.23 0.19 -0.04 1.64 2.01 1napA1 LEU 83 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 1napA1 LEU 83 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 1napA1 LEU 83 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1napA1 LEU 83 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1napA1 ALA 84 H -0.01 0.39 -0.27 -0.55 8.40 7.96 1napA1 ALA 84 HA -0.01 0.05 0.47 -0.75 4.34 4.10 1napA1 ALA 84 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.44 1napA1 GLY 85 H -0.01 0.31 -0.82 -0.55 8.43 7.37 1napA1 GLY 85 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 1napA1 GLY 85 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.84 1napA1 ASP 86 H -0.01 0.28 -0.41 -0.55 8.40 7.71 1napA1 ASP 86 HA -0.01 0.12 0.34 -0.75 4.63 4.33 1napA1 ASP 86 HB2 -0.01 0.02 -0.04 -0.04 2.71 2.64 1napA1 ASP 86 HB3 -0.02 0.01 0.10 -0.04 2.70 2.76