============================================================================= 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. HIS 31 0.900 7.046 -7.532 -13.414 -99.200 -91.000 TYR 37 0.840 1.101 -9.358 -12.590 -99.200 -91.000 TRP 40 1.040 -11.723 -3.159 -11.079 -99.200 -91.000 TRP6 40 1.020 -12.661 -1.257 -10.137 -99.200 -91.000 TYR 41 0.840 -10.183 -7.452 -4.781 -99.200 -91.000 TYR 54 0.840 -8.775 -12.758 -14.369 -99.200 -91.000 PHE 60 1.000 -13.286 -16.495 -11.592 -99.200 -91.000 PHE 67 1.000 -20.824 -6.366 -12.467 -99.200 -91.000 PHE 76 1.000 -5.400 0.645 -13.393 -99.200 -91.000 TYR 91 0.840 -19.164 -2.982 -7.270 -99.200 -91.000 PHE 92 1.000 -14.177 -2.490 -0.477 -99.200 -91.000 HIS 98 0.900 5.483 -0.801 -6.535 -99.200 -91.000 PHE 103 1.000 -4.651 -5.978 -0.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1makA5 ASP 1 HA -0.01 -0.07 0.14 -0.75 4.63 3.94 1makA5 ASP 1 HB2 -0.01 0.02 -0.11 -0.04 2.71 2.57 1makA5 ASP 1 HB3 -0.01 0.00 0.02 -0.04 2.70 2.68 1makA5 VAL 2 H -0.13 0.09 0.05 -0.55 8.24 7.70 1makA5 VAL 2 HA -0.13 0.06 0.62 -0.75 4.13 3.93 1makA5 VAL 2 HB -0.19 0.01 0.06 -0.04 2.12 1.96 1makA5 VAL 2 HG13 -0.11 0.01 0.05 -0.04 0.97 0.88 1makA5 VAL 2 HG23 -0.83 0.01 -0.02 -0.04 0.95 0.07 1makA5 VAL 3 H -0.05 0.01 0.26 -0.55 8.24 7.90 1makA5 VAL 3 HA -0.02 0.26 0.82 -0.75 4.13 4.44 1makA5 VAL 3 HB -0.01 -0.08 0.07 -0.04 2.12 2.05 1makA5 VAL 3 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 1makA5 VAL 3 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 1makA5 MET 4 H 0.00 0.23 0.12 -0.55 8.47 8.27 1makA5 MET 4 HA 0.02 0.17 0.96 -0.75 4.52 4.91 1makA5 MET 4 HB2 0.01 0.07 0.05 -0.04 2.15 2.23 1makA5 MET 4 HB3 0.01 0.02 -0.09 -0.04 2.03 1.92 1makA5 MET 4 HG2 0.02 0.03 -0.01 -0.04 2.63 2.62 1makA5 MET 4 HG3 -0.02 -0.03 -0.42 -0.04 2.56 2.05 1makA5 MET 4 HE3 -0.07 0.01 -0.32 -0.04 2.10 1.68 1makA5 THR 5 H 0.03 0.53 0.18 -0.55 8.28 8.47 1makA5 THR 5 HA 0.02 0.10 0.79 -0.75 4.39 4.54 1makA5 THR 5 HB 0.02 -0.06 0.14 -0.04 4.32 4.39 1makA5 THR 5 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 1makA5 GLN 6 H 0.03 0.19 0.22 -0.55 8.47 8.36 1makA5 GLN 6 HA 0.04 0.20 0.95 -0.75 4.36 4.80 1makA5 GLN 6 HB2 0.01 0.05 0.00 -0.04 2.15 2.18 1makA5 GLN 6 HB3 0.03 -0.07 0.17 -0.04 2.02 2.11 1makA5 GLN 6 HG2 0.05 0.27 0.14 -0.04 2.40 2.81 1makA5 GLN 6 HG3 0.00 -0.10 0.09 -0.04 2.39 2.35 1makA5 GLN 6 HE21 -0.00 0.13 -0.22 -0.04 6.97 6.83 1makA5 GLN 6 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.61 1makA5 THR 7 H 0.07 0.72 0.29 -0.55 8.28 8.81 1makA5 THR 7 HA 0.03 0.05 0.42 -0.75 4.39 4.13 1makA5 THR 7 HB 0.03 0.01 -0.03 -0.04 4.32 4.29 1makA5 THR 7 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 1makA5 PRO 8 HA 0.02 0.06 0.39 -0.51 4.44 4.41 1makA5 PRO 8 HB2 0.01 0.13 0.03 -0.04 2.28 2.40 1makA5 PRO 8 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1makA5 PRO 8 HG2 0.00 0.09 -0.04 -0.04 2.03 2.05 1makA5 PRO 8 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1makA5 PRO 8 HD2 0.03 0.06 0.31 -0.04 3.68 4.03 1makA5 PRO 8 HD3 0.03 0.14 0.35 -0.04 3.65 4.13 1makA5 LEU 9 H 0.01 0.09 0.17 -0.55 8.37 8.09 1makA5 LEU 9 HA 0.00 0.17 0.56 -0.75 4.35 4.33 1makA5 LEU 9 HB2 0.01 -0.06 0.27 -0.04 1.64 1.82 1makA5 LEU 9 HB3 0.01 0.04 0.09 -0.04 1.64 1.73 1makA5 LEU 9 HG 0.01 -0.00 0.08 -0.04 1.64 1.68 1makA5 LEU 9 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1makA5 LEU 9 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 1makA5 SER 10 H 0.01 0.04 0.18 -0.55 8.46 8.14 1makA5 SER 10 HA 0.01 0.24 1.00 -0.75 4.49 4.99 1makA5 SER 10 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 1makA5 SER 10 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1makA5 LEU 11 H 0.01 0.51 0.17 -0.55 8.37 8.52 1makA5 LEU 11 HA -0.00 0.17 0.81 -0.75 4.35 4.58 1makA5 LEU 11 HB2 -0.01 0.00 -0.33 -0.04 1.64 1.27 1makA5 LEU 11 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.66 1makA5 LEU 11 HG -0.02 0.07 -0.13 -0.04 1.64 1.52 1makA5 LEU 11 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.88 1makA5 LEU 11 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 1makA5 PRO 12 HA 0.01 0.31 0.54 -0.51 4.44 4.78 1makA5 PRO 12 HB2 0.00 -0.01 0.06 -0.04 2.28 2.30 1makA5 PRO 12 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1makA5 PRO 12 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1makA5 PRO 12 HG3 0.01 0.01 0.04 -0.04 2.03 2.04 1makA5 PRO 12 HD2 0.00 0.13 0.11 -0.04 3.68 3.88 1makA5 PRO 12 HD3 0.01 0.05 -0.24 -0.04 3.65 3.42 1makA5 VAL 13 H 0.00 0.33 0.33 -0.55 8.24 8.35 1makA5 VAL 13 HA -0.01 0.16 0.79 -0.75 4.13 4.32 1makA5 VAL 13 HB -0.02 -0.14 0.16 -0.04 2.12 2.08 1makA5 VAL 13 HG13 -0.02 0.15 -0.33 -0.04 0.97 0.72 1makA5 VAL 13 HG23 -0.00 0.04 -0.19 -0.04 0.95 0.75 1makA5 SER 14 H -0.01 0.14 0.16 -0.55 8.46 8.21 1makA5 SER 14 HA 0.00 0.20 0.89 -0.75 4.49 4.83 1makA5 SER 14 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.91 1makA5 SER 14 HB3 -0.01 -0.01 -0.06 -0.04 3.93 3.81 1makA5 LEU 15 H -0.00 0.17 0.09 -0.55 8.37 8.08 1makA5 LEU 15 HA -0.00 0.23 0.65 -0.75 4.35 4.47 1makA5 LEU 15 HB2 0.00 0.01 0.25 -0.04 1.64 1.86 1makA5 LEU 15 HB3 0.00 -0.02 0.13 -0.04 1.64 1.72 1makA5 LEU 15 HG 0.01 -0.05 -0.08 -0.04 1.64 1.47 1makA5 LEU 15 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1makA5 LEU 15 HD23 0.02 -0.03 -0.18 -0.04 0.89 0.66 1makA5 GLY 16 H -0.02 0.33 0.25 -0.55 8.43 8.45 1makA5 GLY 16 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.76 1makA5 GLY 16 HA3 -0.02 0.12 0.74 -0.51 4.01 4.35 1makA5 ASP 17 H -0.02 0.05 0.01 -0.55 8.40 7.89 1makA5 ASP 17 HA -0.03 0.15 0.62 -0.75 4.63 4.62 1makA5 ASP 17 HB2 -0.02 -0.12 0.10 -0.04 2.71 2.63 1makA5 ASP 17 HB3 -0.03 0.16 0.12 -0.04 2.70 2.91 1makA5 GLN 18 H -0.04 0.03 0.23 -0.55 8.47 8.14 1makA5 GLN 18 HA -0.08 0.43 0.90 -0.75 4.36 4.86 1makA5 GLN 18 HB2 -0.05 -0.13 0.15 -0.04 2.15 2.08 1makA5 GLN 18 HB3 -0.06 0.02 0.16 -0.04 2.02 2.10 1makA5 GLN 18 HG2 -0.07 0.08 0.26 -0.04 2.40 2.64 1makA5 GLN 18 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.32 1makA5 GLN 18 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 1makA5 GLN 18 HE22 -0.04 0.03 0.01 -0.04 7.69 7.66 1makA5 ALA 19 H -0.10 0.52 0.37 -0.55 8.40 8.64 1makA5 ALA 19 HA -0.07 0.17 0.79 -0.75 4.34 4.48 1makA5 ALA 19 HB3 -0.13 0.01 -0.07 -0.04 1.41 1.18 1makA5 SER 20 H -0.08 0.17 0.02 -0.55 8.46 8.02 1makA5 SER 20 HA -0.10 0.25 0.56 -0.75 4.49 4.44 1makA5 SER 20 HB2 -0.03 -0.00 -0.03 -0.04 3.95 3.84 1makA5 SER 20 HB3 -0.05 0.07 -0.19 -0.04 3.93 3.71 1makA5 ILE 21 H -0.14 0.57 0.23 -0.55 8.25 8.35 1makA5 ILE 21 HA 0.04 0.12 0.75 -0.75 4.18 4.34 1makA5 ILE 21 HB 0.08 -0.11 0.15 -0.04 1.89 1.98 1makA5 ILE 21 HG12 -0.10 0.03 -0.00 -0.04 1.49 1.38 1makA5 ILE 21 HG13 -0.21 -0.02 0.10 -0.04 1.21 1.04 1makA5 ILE 21 HG23 0.26 0.03 -0.01 -0.04 0.93 1.17 1makA5 ILE 21 HD13 -0.33 0.01 -0.01 -0.04 0.88 0.50 1makA5 SER 22 H 0.11 0.54 0.59 -0.55 8.46 9.15 1makA5 SER 22 HA 0.18 0.12 0.89 -0.75 4.49 4.92 1makA5 SER 22 HB2 0.07 -0.05 0.04 -0.04 3.95 3.97 1makA5 SER 22 HB3 0.07 -0.07 0.05 -0.04 3.93 3.94 1makA5 CYS 23 H 0.20 0.38 0.26 -0.55 8.50 8.80 1makA5 CYS 23 HA 0.08 0.12 0.74 -0.75 4.58 4.77 1makA5 CYS 23 HB2 0.27 0.04 -0.10 -0.04 2.97 3.14 1makA5 CYS 23 HB3 0.02 -0.04 -0.11 -0.04 2.97 2.79 1makA5 ARG 24 H 0.07 0.70 0.27 -0.55 8.46 8.95 1makA5 ARG 24 HA 0.05 0.08 0.98 -0.75 4.34 4.69 1makA5 ARG 24 HB2 0.01 -0.08 0.11 -0.04 1.90 1.90 1makA5 ARG 24 HB3 0.03 0.01 0.17 -0.04 1.80 1.97 1makA5 ARG 24 HG2 0.01 -0.13 -0.17 -0.04 1.67 1.33 1makA5 ARG 24 HG3 -0.00 0.32 0.20 -0.04 1.67 2.15 1makA5 ARG 24 HD2 -0.03 -0.06 0.08 -0.04 3.22 3.17 1makA5 ARG 24 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.10 1makA5 SER 25 H 0.05 0.48 0.12 -0.55 8.46 8.56 1makA5 SER 25 HA 0.04 0.17 1.04 -0.75 4.49 4.99 1makA5 SER 25 HB2 0.16 0.03 0.04 -0.04 3.95 4.14 1makA5 SER 25 HB3 0.06 -0.00 0.10 -0.04 3.93 4.05 1makA5 SER 26 H -0.00 0.54 0.27 -0.55 8.46 8.73 1makA5 SER 26 HA -0.01 0.06 0.49 -0.75 4.49 4.28 1makA5 SER 26 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 1makA5 SER 26 HB3 -0.04 -0.17 0.35 -0.04 3.93 4.03 1makA5 GLN 27 H -0.04 0.03 0.09 -0.55 8.47 8.01 1makA5 GLN 27 HA -0.00 0.17 0.75 -0.75 4.36 4.52 1makA5 GLN 27 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.08 1makA5 GLN 27 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.90 1makA5 GLN 27 HG2 0.03 -0.18 0.14 -0.04 2.40 2.34 1makA5 GLN 27 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 1makA5 GLN 27 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1makA5 GLN 27 HE22 0.09 0.01 -0.02 -0.04 7.69 7.73 1makA5 SER 28 H 0.02 0.11 0.09 -0.55 8.46 8.14 1makA5 SER 28 HA 0.07 0.20 0.23 -0.75 4.49 4.23 1makA5 SER 28 HB2 0.04 -0.03 0.02 -0.04 3.95 3.93 1makA5 SER 28 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1makA5 LEU 29 H 0.18 0.56 0.26 -0.55 8.37 8.82 1makA5 LEU 29 HA 0.13 0.08 0.42 -0.75 4.35 4.23 1makA5 LEU 29 HB2 0.12 0.03 0.08 -0.04 1.64 1.83 1makA5 LEU 29 HB3 0.08 -0.08 0.24 -0.04 1.64 1.83 1makA5 LEU 29 HG 0.17 0.19 0.13 -0.04 1.64 2.09 1makA5 LEU 29 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 1makA5 LEU 29 HD23 0.07 -0.04 -0.05 -0.04 0.89 0.83 1makA5 VAL 30 H 0.07 0.15 -1.19 -0.55 8.24 6.72 1makA5 VAL 30 HA 0.00 0.05 0.61 -0.75 4.13 4.04 1makA5 VAL 30 HB 0.02 -0.00 0.01 -0.04 2.12 2.11 1makA5 VAL 30 HG13 0.00 0.04 -0.19 -0.04 0.97 0.78 1makA5 VAL 30 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.85 1makA5 HIS 31 H 0.00 0.46 0.18 -0.55 8.41 8.50 1makA5 HIS 31 HA 0.01 0.16 0.57 -0.75 4.63 4.62 1makA5 HIS 31 HB2 -0.04 0.20 0.26 -0.04 3.26 3.64 1makA5 HIS 31 HB3 -0.06 -0.31 0.18 -0.04 3.20 2.97 1makA5 HIS 31 HD2 0.12 0.11 0.10 -0.04 6.97 7.25 1makA5 HIS 31 HE1 0.03 0.06 0.07 -0.04 7.75 7.86 1makA5 SER 32 H -0.80 0.18 0.20 -0.55 8.46 7.50 1makA5 SER 32 HA -0.04 0.14 0.40 -0.75 4.49 4.24 1makA5 SER 32 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.93 1makA5 SER 32 HB3 -0.10 0.05 0.12 -0.04 3.93 3.96 1makA5 ASN 33 H 0.57 0.02 -0.17 -0.55 8.53 8.40 1makA5 ASN 33 HA 0.08 0.14 0.48 -0.75 4.76 4.70 1makA5 ASN 33 HB2 0.05 0.05 0.02 -0.04 2.88 2.96 1makA5 ASN 33 HB3 0.10 0.01 0.07 -0.04 2.79 2.93 1makA5 ASN 33 HD21 -0.15 0.04 0.02 -0.04 7.03 6.90 1makA5 ASN 33 HD22 -0.52 0.03 0.03 -0.04 7.74 7.23 1makA5 GLY 34 H 0.09 0.10 -0.54 -0.55 8.43 7.53 1makA5 GLY 34 HA2 0.01 0.07 0.18 -0.51 4.01 3.76 1makA5 GLY 34 HA3 0.01 0.20 0.80 -0.51 4.01 4.51 1makA5 ASN 35 H -0.02 -0.05 0.02 -0.55 8.53 7.93 1makA5 ASN 35 HA -0.15 0.24 0.94 -0.75 4.76 5.03 1makA5 ASN 35 HB2 -0.27 -0.10 0.08 -0.04 2.88 2.55 1makA5 ASN 35 HB3 -0.63 0.05 -0.08 -0.04 2.79 2.09 1makA5 ASN 35 HD21 0.04 0.00 -0.05 -0.04 7.03 6.98 1makA5 ASN 35 HD22 0.03 0.02 -0.07 -0.04 7.74 7.68 1makA5 THR 36 H -0.17 0.24 0.08 -0.55 8.28 7.88 1makA5 THR 36 HA -0.15 0.23 0.94 -0.75 4.39 4.65 1makA5 THR 36 HB -0.02 0.01 0.12 -0.04 4.32 4.39 1makA5 THR 36 HG23 0.09 0.03 -0.27 -0.04 1.22 1.03 1makA5 TYR 37 H -0.22 0.28 0.18 -0.55 8.29 7.97 1makA5 TYR 37 HA 0.01 0.12 0.62 -0.75 4.56 4.56 1makA5 TYR 37 HB2 0.00 -0.09 0.13 -0.04 3.06 3.06 1makA5 TYR 37 HB3 -0.00 0.00 -0.03 -0.04 2.98 2.91 1makA5 TYR 37 HD2 0.03 0.04 -0.04 -0.04 7.15 7.14 1makA5 TYR 37 HE2 -0.09 -0.00 -0.03 -0.04 6.85 6.69 1makA5 LEU 38 H 0.07 0.31 0.12 -0.55 8.37 8.33 1makA5 LEU 38 HA -0.14 0.08 0.57 -0.75 4.35 4.10 1makA5 LEU 38 HB2 -0.35 0.13 -0.23 -0.04 1.64 1.15 1makA5 LEU 38 HB3 -0.30 -0.07 -0.21 -0.04 1.64 1.02 1makA5 LEU 38 HG -0.46 0.19 0.05 -0.04 1.64 1.38 1makA5 LEU 38 HD13 -1.17 -0.02 -0.21 -0.04 0.93 -0.51 1makA5 LEU 38 HD23 -0.48 -0.03 -0.36 -0.04 0.89 -0.02 1makA5 ASN 39 H -0.25 0.44 0.24 -0.55 8.53 8.41 1makA5 ASN 39 HA 0.05 0.11 0.77 -0.75 4.76 4.94 1makA5 ASN 39 HB2 0.02 0.10 0.23 -0.04 2.88 3.18 1makA5 ASN 39 HB3 0.10 -0.01 -0.03 -0.04 2.79 2.82 1makA5 ASN 39 HD21 0.18 0.02 -0.09 -0.04 7.03 7.10 1makA5 ASN 39 HD22 0.35 -0.01 -0.14 -0.04 7.74 7.89 1makA5 TRP 40 H 0.10 0.69 0.38 -0.55 7.97 8.60 1makA5 TRP 40 HA -0.28 0.24 1.07 -0.75 4.62 4.90 1makA5 TRP 40 HB2 -0.02 -0.26 0.16 -0.04 3.23 3.07 1makA5 TRP 40 HB3 0.04 0.10 0.03 -0.04 3.23 3.36 1makA5 TRP 40 HD1 -0.05 -0.09 -0.35 -0.04 7.22 6.69 1makA5 TRP 40 HE1 0.01 -0.01 -0.27 -0.04 10.20 9.89 1makA5 TRP 40 HE3 0.15 0.10 0.06 -0.04 7.59 7.86 1makA5 TRP 40 HZ2 0.10 -0.01 -0.46 -0.04 7.44 7.03 1makA5 TRP 40 HZ3 0.09 -0.02 -0.15 -0.04 7.13 7.02 1makA5 TRP 40 HH2 0.05 0.08 -0.36 -0.04 7.19 6.92 1makA5 TYR 41 H 0.19 0.74 0.31 -0.55 8.29 8.98 1makA5 TYR 41 HA 0.07 0.26 0.94 -0.75 4.56 5.07 1makA5 TYR 41 HB2 0.17 -0.09 -0.08 -0.04 3.06 3.02 1makA5 TYR 41 HB3 0.01 0.10 0.07 -0.04 2.98 3.12 1makA5 TYR 41 HD2 0.05 0.10 -0.13 -0.04 7.15 7.13 1makA5 TYR 41 HE2 0.07 -0.02 -0.17 -0.04 6.85 6.69 1makA5 LEU 42 H 0.10 0.34 -0.06 -0.55 8.37 8.19 1makA5 LEU 42 HA -0.17 0.25 0.70 -0.75 4.35 4.37 1makA5 LEU 42 HB2 -0.90 0.04 -0.14 -0.04 1.64 0.60 1makA5 LEU 42 HB3 -0.22 -0.12 -0.22 -0.04 1.64 1.04 1makA5 LEU 42 HG -0.16 -0.02 -0.38 -0.04 1.64 1.04 1makA5 LEU 42 HD13 -0.51 0.06 -0.28 -0.04 0.93 0.16 1makA5 LEU 42 HD23 -0.11 0.01 -0.15 -0.04 0.89 0.60 1makA5 GLN 43 H 0.05 0.47 0.23 -0.55 8.47 8.67 1makA5 GLN 43 HA -0.03 0.21 0.89 -0.75 4.36 4.67 1makA5 GLN 43 HB2 -0.02 -0.03 -0.02 -0.04 2.15 2.04 1makA5 GLN 43 HB3 -0.03 0.05 -0.08 -0.04 2.02 1.93 1makA5 GLN 43 HG2 -0.05 0.22 -0.05 -0.04 2.40 2.47 1makA5 GLN 43 HG3 -0.11 -0.03 -0.10 -0.04 2.39 2.11 1makA5 GLN 43 HE21 -0.04 0.16 -0.03 -0.04 6.97 7.01 1makA5 GLN 43 HE22 -0.04 0.05 -0.02 -0.04 7.69 7.64 1makA5 LYS 44 H -0.01 0.02 0.05 -0.55 8.42 7.93 1makA5 LYS 44 HA 0.03 0.21 0.93 -0.75 4.32 4.74 1makA5 LYS 44 HB2 0.02 0.20 0.00 -0.04 1.87 2.05 1makA5 LYS 44 HB3 0.01 -0.23 0.26 -0.04 1.79 1.79 1makA5 LYS 44 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 1makA5 LYS 44 HG3 0.03 0.12 0.05 -0.04 1.46 1.62 1makA5 LYS 44 HD2 0.02 -0.14 0.09 -0.04 1.69 1.61 1makA5 LYS 44 HD3 0.02 0.03 0.02 -0.04 1.68 1.72 1makA5 LYS 44 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 1makA5 LYS 44 HE3 0.03 0.22 0.03 -0.04 2.99 3.23 1makA5 ALA 45 H 0.01 0.11 0.17 -0.55 8.40 8.14 1makA5 ALA 45 HA 0.00 0.20 0.66 -0.75 4.34 4.45 1makA5 ALA 45 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 1makA5 GLY 46 H -0.01 -0.09 0.03 -0.55 8.43 7.81 1makA5 GLY 46 HA2 -0.03 0.13 0.26 -0.51 4.01 3.86 1makA5 GLY 46 HA3 -0.02 0.08 0.42 -0.51 4.01 3.98 1makA5 GLN 47 H -0.02 -0.07 0.10 -0.55 8.47 7.94 1makA5 GLN 47 HA -0.01 0.10 0.60 -0.75 4.36 4.30 1makA5 GLN 47 HB2 -0.00 -0.16 0.16 -0.04 2.15 2.11 1makA5 GLN 47 HB3 -0.01 0.24 -0.03 -0.04 2.02 2.17 1makA5 GLN 47 HG2 0.01 0.09 0.07 -0.04 2.40 2.52 1makA5 GLN 47 HG3 0.00 -0.14 0.18 -0.04 2.39 2.40 1makA5 GLN 47 HE21 0.02 0.02 0.04 -0.04 6.97 7.01 1makA5 GLN 47 HE22 0.02 -0.01 0.03 -0.04 7.69 7.68 1makA5 SER 48 H -0.01 0.06 0.16 -0.55 8.46 8.13 1makA5 SER 48 HA -0.03 0.09 0.42 -0.75 4.49 4.23 1makA5 SER 48 HB2 0.00 -0.04 0.19 -0.04 3.95 4.06 1makA5 SER 48 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.86 1makA5 PRO 49 HA -0.03 0.01 0.48 -0.51 4.44 4.39 1makA5 PRO 49 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.28 1makA5 PRO 49 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1makA5 PRO 49 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1makA5 PRO 49 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1makA5 PRO 49 HD2 -0.00 -0.07 0.10 -0.04 3.68 3.67 1makA5 PRO 49 HD3 0.01 0.09 0.19 -0.04 3.65 3.90 1makA5 LYS 50 H -0.07 0.10 0.24 -0.55 8.42 8.13 1makA5 LYS 50 HA -0.03 0.49 0.80 -0.75 4.32 4.82 1makA5 LYS 50 HB2 -0.10 -0.05 0.01 -0.04 1.87 1.68 1makA5 LYS 50 HB3 -0.09 -0.01 0.01 -0.04 1.79 1.66 1makA5 LYS 50 HG2 -0.09 -0.03 -0.09 -0.04 1.46 1.20 1makA5 LYS 50 HG3 -0.07 0.10 -0.63 -0.04 1.46 0.82 1makA5 LYS 50 HD2 -0.09 0.20 0.12 -0.04 1.69 1.87 1makA5 LYS 50 HD3 -0.11 -0.11 0.06 -0.04 1.68 1.49 1makA5 LYS 50 HE2 -0.12 0.00 -0.03 -0.04 2.99 2.80 1makA5 LYS 50 HE3 -0.12 -0.03 -0.02 -0.04 2.99 2.78 1makA5 LEU 51 H -0.04 0.08 0.10 -0.55 8.37 7.96 1makA5 LEU 51 HA 0.18 0.31 0.93 -0.75 4.35 5.02 1makA5 LEU 51 HB2 0.05 0.06 -0.12 -0.04 1.64 1.59 1makA5 LEU 51 HB3 -0.20 -0.06 0.03 -0.04 1.64 1.37 1makA5 LEU 51 HG 0.08 0.03 -0.62 -0.04 1.64 1.09 1makA5 LEU 51 HD13 0.20 0.06 -0.07 -0.04 0.93 1.08 1makA5 LEU 51 HD23 -0.30 -0.02 -0.13 -0.04 0.89 0.40 1makA5 LEU 52 H 0.13 0.44 0.06 -0.55 8.37 8.46 1makA5 LEU 52 HA 0.03 0.19 0.90 -0.75 4.35 4.72 1makA5 LEU 52 HB2 0.03 -0.10 0.04 -0.04 1.64 1.57 1makA5 LEU 52 HB3 -0.17 0.03 -0.06 -0.04 1.64 1.40 1makA5 LEU 52 HG -0.10 -0.08 -0.51 -0.04 1.64 0.91 1makA5 LEU 52 HD13 -0.36 0.02 -0.20 -0.04 0.93 0.35 1makA5 LEU 52 HD23 -0.48 0.04 -0.13 -0.04 0.89 0.28 1makA5 ILE 53 H 0.17 0.11 0.12 -0.55 8.25 8.10 1makA5 ILE 53 HA 0.13 0.27 0.75 -0.75 4.18 4.56 1makA5 ILE 53 HB 0.26 -0.04 -0.05 -0.04 1.89 2.02 1makA5 ILE 53 HG12 -0.01 -0.13 -0.26 -0.04 1.49 1.06 1makA5 ILE 53 HG13 -0.22 0.03 -0.24 -0.04 1.21 0.75 1makA5 ILE 53 HG23 0.05 0.04 -0.46 -0.04 0.93 0.52 1makA5 ILE 53 HD13 0.01 0.04 -0.27 -0.04 0.88 0.62 1makA5 TYR 54 H -0.12 0.44 0.14 -0.55 8.29 8.20 1makA5 TYR 54 HA 0.08 0.11 0.91 -0.75 4.56 4.91 1makA5 TYR 54 HB2 0.09 -0.01 0.10 -0.04 3.06 3.20 1makA5 TYR 54 HB3 0.11 0.00 -0.25 -0.04 2.98 2.80 1makA5 TYR 54 HD2 0.17 -0.01 -0.15 -0.04 7.15 7.12 1makA5 TYR 54 HE2 0.13 0.07 -0.15 -0.04 6.85 6.85 1makA5 LYS 55 H -0.18 0.03 0.02 -0.55 8.42 7.73 1makA5 LYS 55 HA -0.04 0.26 0.77 -0.75 4.32 4.56 1makA5 LYS 55 HB2 -0.65 0.06 -0.17 -0.04 1.87 1.07 1makA5 LYS 55 HB3 -0.33 -0.12 0.22 -0.04 1.79 1.52 1makA5 LYS 55 HG2 -0.07 -0.03 0.14 -0.04 1.46 1.46 1makA5 LYS 55 HG3 -0.05 0.04 0.20 -0.04 1.46 1.61 1makA5 LYS 55 HD2 0.11 -0.01 0.03 -0.04 1.69 1.78 1makA5 LYS 55 HD3 0.05 -0.03 0.06 -0.04 1.68 1.72 1makA5 LYS 55 HE2 0.15 0.32 0.31 -0.04 2.99 3.72 1makA5 LYS 55 HE3 0.19 -0.08 0.03 -0.04 2.99 3.09 1makA5 VAL 56 H 0.02 0.34 -0.09 -0.55 8.24 7.96 1makA5 VAL 56 HA 0.13 0.03 0.18 -0.75 4.13 3.72 1makA5 VAL 56 HB 0.04 0.20 0.20 -0.04 2.12 2.53 1makA5 VAL 56 HG13 0.20 -0.00 -0.03 -0.04 0.97 1.10 1makA5 VAL 56 HG23 0.04 -0.00 -0.26 -0.04 0.95 0.69 1makA5 SER 57 H -0.04 0.14 -0.96 -0.55 8.46 7.06 1makA5 SER 57 HA 0.01 0.13 0.68 -0.75 4.49 4.55 1makA5 SER 57 HB2 0.02 0.07 -0.13 -0.04 3.95 3.87 1makA5 SER 57 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 1makA5 ASN 58 H -0.08 0.15 0.13 -0.55 8.53 8.18 1makA5 ASN 58 HA -0.03 0.04 0.50 -0.75 4.76 4.51 1makA5 ASN 58 HB2 -0.06 0.02 0.16 -0.04 2.88 2.96 1makA5 ASN 58 HB3 -0.22 -0.06 0.21 -0.04 2.79 2.67 1makA5 ASN 58 HD21 0.06 0.03 0.00 -0.04 7.03 7.09 1makA5 ASN 58 HD22 0.00 -0.06 0.07 -0.04 7.74 7.71 1makA5 ARG 59 H 0.02 0.08 0.25 -0.55 8.46 8.26 1makA5 ARG 59 HA 0.11 0.07 0.56 -0.75 4.34 4.34 1makA5 ARG 59 HB2 0.08 -0.04 0.08 -0.04 1.90 1.98 1makA5 ARG 59 HB3 0.12 -0.00 0.13 -0.04 1.80 2.01 1makA5 ARG 59 HG2 0.10 -0.05 -0.05 -0.04 1.67 1.63 1makA5 ARG 59 HG3 0.05 0.03 0.10 -0.04 1.67 1.81 1makA5 ARG 59 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 1makA5 ARG 59 HD3 0.11 0.27 0.15 -0.04 3.22 3.71 1makA5 PHE 60 H 0.31 0.40 0.27 -0.55 8.34 8.77 1makA5 PHE 60 HA 0.30 0.09 0.66 -0.75 4.62 4.91 1makA5 PHE 60 HB2 0.20 -0.01 -0.06 -0.04 3.15 3.24 1makA5 PHE 60 HB3 0.09 0.08 0.02 -0.04 3.06 3.20 1makA5 PHE 60 HD2 -0.11 0.01 -0.13 -0.04 7.28 7.01 1makA5 PHE 60 HE2 -0.07 0.01 0.03 -0.04 7.38 7.32 1makA5 PHE 60 HZ -0.03 -0.02 0.02 -0.04 7.32 7.25 1makA5 SER 61 H -1.58 0.12 0.13 -0.55 8.46 6.58 1makA5 SER 61 HA -0.22 0.03 0.43 -0.75 4.49 3.97 1makA5 SER 61 HB2 -1.01 -0.01 0.20 -0.04 3.95 3.08 1makA5 SER 61 HB3 -0.29 0.02 0.02 -0.04 3.93 3.64 1makA5 GLY 62 H -0.03 0.19 0.22 -0.55 8.43 8.26 1makA5 GLY 62 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 1makA5 GLY 62 HA3 0.09 0.18 0.82 -0.51 4.01 4.59 1makA5 VAL 63 H 0.10 0.50 -0.06 -0.55 8.24 8.23 1makA5 VAL 63 HA 0.10 0.08 0.58 -0.75 4.13 4.13 1makA5 VAL 63 HB 0.13 0.05 0.22 -0.04 2.12 2.48 1makA5 VAL 63 HG13 0.07 0.04 -0.04 -0.04 0.97 1.00 1makA5 VAL 63 HG23 0.19 0.01 0.08 -0.04 0.95 1.19 1makA5 PRO 64 HA 0.10 0.09 0.42 -0.51 4.44 4.54 1makA5 PRO 64 HB2 0.15 -0.20 0.03 -0.04 2.28 2.22 1makA5 PRO 64 HB3 0.11 0.06 0.15 -0.04 2.02 2.29 1makA5 PRO 64 HG2 0.52 0.00 0.05 -0.04 2.03 2.56 1makA5 PRO 64 HG3 0.20 0.07 0.10 -0.04 2.03 2.36 1makA5 PRO 64 HD2 0.19 0.08 0.22 -0.04 3.68 4.13 1makA5 PRO 64 HD3 0.13 0.34 0.33 -0.04 3.65 4.41 1makA5 ASP 65 H 0.06 0.13 0.19 -0.55 8.40 8.22 1makA5 ASP 65 HA 0.06 0.24 0.53 -0.75 4.63 4.71 1makA5 ASP 65 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 1makA5 ASP 65 HB3 0.01 0.01 -0.02 -0.04 2.70 2.65 1makA5 ARG 66 H 0.01 0.01 -0.24 -0.55 8.46 7.70 1makA5 ARG 66 HA -0.11 0.07 0.39 -0.75 4.34 3.93 1makA5 ARG 66 HB2 -0.33 -0.08 0.08 -0.04 1.90 1.53 1makA5 ARG 66 HB3 -0.12 0.01 0.11 -0.04 1.80 1.76 1makA5 ARG 66 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.59 1makA5 ARG 66 HG3 -0.12 0.05 -0.15 -0.04 1.67 1.42 1makA5 ARG 66 HD2 -0.98 0.04 -0.14 -0.04 3.22 2.10 1makA5 ARG 66 HD3 -0.28 0.04 -0.04 -0.04 3.22 2.90 1makA5 PHE 67 H 0.12 0.17 -0.82 -0.55 8.34 7.25 1makA5 PHE 67 HA -0.06 0.16 0.81 -0.75 4.62 4.77 1makA5 PHE 67 HB2 0.02 0.14 0.03 -0.04 3.15 3.29 1makA5 PHE 67 HB3 -0.02 -0.03 -0.14 -0.04 3.06 2.82 1makA5 PHE 67 HD2 0.01 0.03 -0.11 -0.04 7.28 7.16 1makA5 PHE 67 HE2 0.13 0.01 -0.10 -0.04 7.38 7.37 1makA5 PHE 67 HZ 0.15 0.01 -0.08 -0.04 7.32 7.37 1makA5 SER 68 H -0.03 0.63 0.27 -0.55 8.46 8.77 1makA5 SER 68 HA -0.00 0.17 0.98 -0.75 4.49 4.88 1makA5 SER 68 HB2 -0.03 0.03 -0.10 -0.04 3.95 3.80 1makA5 SER 68 HB3 -0.06 0.00 0.11 -0.04 3.93 3.94 1makA5 GLY 69 H -0.03 0.25 0.23 -0.55 8.43 8.33 1makA5 GLY 69 HA2 -0.18 0.27 1.10 -0.51 4.01 4.69 1makA5 GLY 69 HA3 -0.10 -0.08 0.23 -0.51 4.01 3.56 1makA5 SER 70 H 0.07 0.35 0.38 -0.55 8.46 8.70 1makA5 SER 70 HA 0.08 0.15 0.66 -0.75 4.49 4.63 1makA5 SER 70 HB2 0.01 -0.03 -0.12 -0.04 3.95 3.78 1makA5 SER 70 HB3 0.03 -0.06 -0.02 -0.04 3.93 3.84 1makA5 GLY 71 H 0.11 0.27 0.23 -0.55 8.43 8.48 1makA5 GLY 71 HA2 -0.03 -0.02 0.45 -0.51 4.01 3.90 1makA5 GLY 71 HA3 0.17 0.12 0.57 -0.51 4.01 4.36 1makA5 SER 72 H -0.26 0.23 0.21 -0.55 8.46 8.09 1makA5 SER 72 HA -0.02 0.20 0.77 -0.75 4.49 4.69 1makA5 SER 72 HB2 -0.06 0.04 0.12 -0.04 3.95 4.01 1makA5 SER 72 HB3 -0.06 0.07 0.10 -0.04 3.93 4.00 1makA5 GLY 73 H -0.19 -0.12 0.23 -0.55 8.43 7.81 1makA5 GLY 73 HA2 0.15 0.24 0.70 -0.51 4.01 4.59 1makA5 GLY 73 HA3 0.02 0.04 0.27 -0.51 4.01 3.82 1makA5 THR 74 H -0.19 -0.07 0.21 -0.55 8.28 7.67 1makA5 THR 74 HA -0.00 0.28 0.81 -0.75 4.39 4.73 1makA5 THR 74 HB -0.03 0.40 0.15 -0.04 4.32 4.80 1makA5 THR 74 HG23 -0.02 -0.02 -0.31 -0.04 1.22 0.83 1makA5 ASP 75 H -0.85 -0.00 -0.05 -0.55 8.40 6.95 1makA5 ASP 75 HA -0.23 0.21 0.81 -0.75 4.63 4.67 1makA5 ASP 75 HB2 -0.15 0.09 -0.17 -0.04 2.71 2.44 1makA5 ASP 75 HB3 -0.23 -0.15 0.07 -0.04 2.70 2.34 1makA5 PHE 76 H 0.06 0.58 0.29 -0.55 8.34 8.71 1makA5 PHE 76 HA 0.13 0.21 0.95 -0.75 4.62 5.15 1makA5 PHE 76 HB2 0.21 0.03 -0.07 -0.04 3.15 3.27 1makA5 PHE 76 HB3 0.32 0.01 -0.06 -0.04 3.06 3.29 1makA5 PHE 76 HD2 0.06 0.14 -0.24 -0.04 7.28 7.20 1makA5 PHE 76 HE2 0.01 0.07 -0.37 -0.04 7.38 7.05 1makA5 PHE 76 HZ 0.01 0.12 -0.26 -0.04 7.32 7.15 1makA5 THR 77 H 0.28 0.64 0.38 -0.55 8.28 9.03 1makA5 THR 77 HA 0.30 0.35 0.96 -0.75 4.39 5.25 1makA5 THR 77 HB 0.04 -0.04 -0.00 -0.04 4.32 4.27 1makA5 THR 77 HG23 0.01 -0.03 -0.25 -0.04 1.22 0.91 1makA5 LEU 78 H -0.17 0.67 0.24 -0.55 8.37 8.55 1makA5 LEU 78 HA -0.57 0.26 0.99 -0.75 4.35 4.28 1makA5 LEU 78 HB2 -2.92 0.00 -0.01 -0.04 1.64 -1.34 1makA5 LEU 78 HB3 -0.71 -0.10 0.22 -0.04 1.64 1.00 1makA5 LEU 78 HG -0.54 0.08 -0.11 -0.04 1.64 1.04 1makA5 LEU 78 HD13 -0.43 -0.01 -0.09 -0.04 0.93 0.36 1makA5 LEU 78 HD23 -0.16 -0.01 -0.27 -0.04 0.89 0.41 1makA5 LYS 79 H -0.18 0.60 0.29 -0.55 8.42 8.57 1makA5 LYS 79 HA -0.13 0.27 0.94 -0.75 4.32 4.64 1makA5 LYS 79 HB2 -0.09 0.03 0.13 -0.04 1.87 1.90 1makA5 LYS 79 HB3 -0.09 0.00 -0.01 -0.04 1.79 1.65 1makA5 LYS 79 HG2 -0.07 0.08 0.07 -0.04 1.46 1.50 1makA5 LYS 79 HG3 -0.07 -0.09 -0.18 -0.04 1.46 1.08 1makA5 LYS 79 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.54 1makA5 LYS 79 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1makA5 LYS 79 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 1makA5 LYS 79 HE3 -0.03 -0.01 -0.10 -0.04 2.99 2.81 1makA5 ILE 80 H -0.14 0.53 0.33 -0.55 8.25 8.42 1makA5 ILE 80 HA -0.26 0.42 1.06 -0.75 4.18 4.66 1makA5 ILE 80 HB -0.19 -0.09 -0.01 -0.04 1.89 1.56 1makA5 ILE 80 HG12 -0.25 0.05 -0.24 -0.04 1.49 1.00 1makA5 ILE 80 HG13 -0.19 0.00 -0.42 -0.04 1.21 0.56 1makA5 ILE 80 HG23 -0.47 -0.03 -0.26 -0.04 0.93 0.13 1makA5 ILE 80 HD13 -0.16 -0.01 -0.15 -0.04 0.88 0.52 1makA5 SER 81 H -0.21 0.46 0.22 -0.55 8.46 8.39 1makA5 SER 81 HA -0.09 0.08 0.50 -0.75 4.49 4.23 1makA5 SER 81 HB2 -0.12 -0.15 0.24 -0.04 3.95 3.88 1makA5 SER 81 HB3 -0.07 0.02 0.04 -0.04 3.93 3.88 1makA5 ARG 82 H -0.13 0.04 0.03 -0.55 8.46 7.84 1makA5 ARG 82 HA -0.07 0.50 0.80 -0.75 4.34 4.82 1makA5 ARG 82 HB2 -0.05 -0.05 0.01 -0.04 1.90 1.77 1makA5 ARG 82 HB3 -0.04 0.14 0.03 -0.04 1.80 1.88 1makA5 ARG 82 HG2 -0.06 0.00 -0.08 -0.04 1.67 1.49 1makA5 ARG 82 HG3 -0.08 -0.08 0.14 -0.04 1.67 1.60 1makA5 ARG 82 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.13 1makA5 ARG 82 HD3 -0.03 0.05 0.00 -0.04 3.22 3.21 1makA5 VAL 83 H -0.07 0.84 0.02 -0.55 8.24 8.48 1makA5 VAL 83 HA -0.07 -0.01 0.38 -0.75 4.13 3.67 1makA5 VAL 83 HB -0.03 -0.03 0.05 -0.04 2.12 2.07 1makA5 VAL 83 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 1makA5 VAL 83 HG23 -0.08 0.03 -0.25 -0.04 0.95 0.61 1makA5 GLU 84 H 0.01 0.13 0.18 -0.55 8.60 8.37 1makA5 GLU 84 HA 0.01 0.22 0.87 -0.75 4.29 4.63 1makA5 GLU 84 HB2 0.03 -0.11 0.08 -0.04 2.09 2.05 1makA5 GLU 84 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 1makA5 GLU 84 HG2 -0.02 0.14 -0.68 -0.04 2.34 1.75 1makA5 GLU 84 HG3 -0.01 0.07 -0.04 -0.04 2.34 2.32 1makA5 ALA 85 H 0.02 0.20 0.14 -0.55 8.40 8.22 1makA5 ALA 85 HA 0.04 0.11 0.32 -0.75 4.34 4.05 1makA5 ALA 85 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1makA5 GLU 86 H 0.05 -0.05 -0.45 -0.55 8.60 7.61 1makA5 GLU 86 HA 0.06 0.15 0.54 -0.75 4.29 4.29 1makA5 GLU 86 HB2 0.07 -0.07 0.04 -0.04 2.09 2.09 1makA5 GLU 86 HB3 0.07 0.07 -0.02 -0.04 1.99 2.08 1makA5 GLU 86 HG2 0.04 0.02 -0.06 -0.04 2.34 2.31 1makA5 GLU 86 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 1makA5 ASP 87 H 0.10 -0.03 -0.13 -0.55 8.40 7.79 1makA5 ASP 87 HA 0.26 0.07 0.32 -0.75 4.63 4.54 1makA5 ASP 87 HB2 0.12 -0.01 0.05 -0.04 2.71 2.83 1makA5 ASP 87 HB3 0.31 0.04 0.02 -0.04 2.70 3.02 1makA5 LEU 88 H 0.10 0.02 -0.83 -0.55 8.37 7.11 1makA5 LEU 88 HA 0.14 0.04 0.34 -0.75 4.35 4.12 1makA5 LEU 88 HB2 0.07 0.15 0.03 -0.04 1.64 1.84 1makA5 LEU 88 HB3 0.07 -0.01 0.06 -0.04 1.64 1.71 1makA5 LEU 88 HG 0.06 0.06 -0.05 -0.04 1.64 1.67 1makA5 LEU 88 HD13 0.04 -0.02 0.02 -0.04 0.93 0.92 1makA5 LEU 88 HD23 0.05 0.06 -0.18 -0.04 0.89 0.78 1makA5 GLY 89 H 0.14 0.41 0.30 -0.55 8.43 8.73 1makA5 GLY 89 HA2 0.07 -0.07 0.29 -0.51 4.01 3.80 1makA5 GLY 89 HA3 0.06 0.20 0.67 -0.51 4.01 4.44 1makA5 ILE 90 H 0.07 0.40 0.26 -0.55 8.25 8.43 1makA5 ILE 90 HA 0.07 0.24 0.98 -0.75 4.18 4.71 1makA5 ILE 90 HB 0.33 0.01 0.10 -0.04 1.89 2.29 1makA5 ILE 90 HG12 0.11 0.00 -0.05 -0.04 1.49 1.50 1makA5 ILE 90 HG13 0.08 -0.09 -0.20 -0.04 1.21 0.96 1makA5 ILE 90 HG23 -0.24 0.02 -0.24 -0.04 0.93 0.42 1makA5 ILE 90 HD13 0.11 0.07 0.09 -0.04 0.88 1.10 1makA5 TYR 91 H 0.10 0.58 0.33 -0.55 8.29 8.75 1makA5 TYR 91 HA 0.19 0.24 0.97 -0.75 4.56 5.20 1makA5 TYR 91 HB2 0.06 0.01 0.19 -0.04 3.06 3.28 1makA5 TYR 91 HB3 0.25 -0.00 0.03 -0.04 2.98 3.22 1makA5 TYR 91 HD2 0.16 0.03 -0.09 -0.04 7.15 7.22 1makA5 TYR 91 HE2 0.10 0.08 -0.13 -0.04 6.85 6.86 1makA5 PHE 92 H 0.42 0.62 0.30 -0.55 8.34 9.13 1makA5 PHE 92 HA 0.11 0.07 0.79 -0.75 4.62 4.84 1makA5 PHE 92 HB2 0.28 -0.08 -0.10 -0.04 3.15 3.21 1makA5 PHE 92 HB3 0.18 0.10 0.04 -0.04 3.06 3.34 1makA5 PHE 92 HD2 0.07 0.10 -0.34 -0.04 7.28 7.07 1makA5 PHE 92 HE2 0.03 0.07 -0.10 -0.04 7.38 7.33 1makA5 PHE 92 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.18 1makA5 CYS 93 H 0.11 0.44 0.16 -0.55 8.50 8.66 1makA5 CYS 93 HA -0.65 0.09 0.71 -0.75 4.58 3.98 1makA5 CYS 93 HB2 -1.54 0.09 0.03 -0.04 2.97 1.51 1makA5 CYS 93 HB3 -1.45 -0.00 -0.33 -0.04 2.97 1.15 1makA5 SER 94 H -0.44 0.35 0.18 -0.55 8.46 8.00 1makA5 SER 94 HA -0.08 0.22 0.72 -0.75 4.49 4.60 1makA5 SER 94 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.96 1makA5 SER 94 HB3 0.42 0.05 -0.19 -0.04 3.93 4.16 1makA5 GLN 95 H -0.16 0.13 0.22 -0.55 8.47 8.12 1makA5 GLN 95 HA -0.10 0.20 0.90 -0.75 4.36 4.60 1makA5 GLN 95 HB2 -0.03 -0.06 0.16 -0.04 2.15 2.18 1makA5 GLN 95 HB3 -0.12 0.10 -0.06 -0.04 2.02 1.90 1makA5 GLN 95 HG2 -0.05 0.10 -0.03 -0.04 2.40 2.38 1makA5 GLN 95 HG3 -0.11 -0.10 0.16 -0.04 2.39 2.30 1makA5 GLN 95 HE21 -0.09 -0.08 0.13 -0.04 6.97 6.88 1makA5 GLN 95 HE22 -0.01 0.31 0.05 -0.04 7.69 8.01 1makA5 THR 96 H 0.02 0.28 0.10 -0.55 8.28 8.12 1makA5 THR 96 HA -0.10 0.25 0.81 -0.75 4.39 4.60 1makA5 THR 96 HB -0.09 0.04 0.07 -0.04 4.32 4.30 1makA5 THR 96 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.91 1makA5 THR 97 H 0.07 0.04 0.07 -0.55 8.28 7.91 1makA5 THR 97 HA 0.19 0.07 0.45 -0.75 4.39 4.35 1makA5 THR 97 HB 0.21 0.01 -0.02 -0.04 4.32 4.48 1makA5 THR 97 HG23 0.17 -0.02 -0.10 -0.04 1.22 1.23 1makA5 HIS 98 H 0.11 -0.00 -0.29 -0.55 8.41 7.69 1makA5 HIS 98 HA 0.01 0.16 0.85 -0.75 4.63 4.90 1makA5 HIS 98 HB2 -0.02 -0.10 0.03 -0.04 3.26 3.13 1makA5 HIS 98 HB3 -0.02 0.11 -0.12 -0.04 3.20 3.14 1makA5 HIS 98 HD2 0.02 -0.08 -0.24 -0.04 6.97 6.63 1makA5 HIS 98 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 1makA5 VAL 99 H -0.02 0.15 0.07 -0.55 8.24 7.88 1makA5 VAL 99 HA -0.02 0.03 0.59 -0.75 4.13 3.97 1makA5 VAL 99 HB -0.01 -0.01 0.08 -0.04 2.12 2.13 1makA5 VAL 99 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1makA5 VAL 99 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.73 1makA5 PRO 100 HA -0.01 0.02 0.38 -0.51 4.44 4.31 1makA5 PRO 100 HB2 0.02 0.17 -0.04 -0.04 2.28 2.38 1makA5 PRO 100 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 1makA5 PRO 100 HG2 0.02 0.05 0.05 -0.04 2.03 2.10 1makA5 PRO 100 HG3 0.02 -0.01 0.07 -0.04 2.03 2.06 1makA5 PRO 100 HD2 0.02 0.08 0.22 -0.04 3.68 3.97 1makA5 PRO 100 HD3 0.01 0.08 0.24 -0.04 3.65 3.94 1makA5 PRO 101 HA -0.23 0.16 0.53 -0.51 4.44 4.40 1makA5 PRO 101 HB2 -1.56 -0.02 -0.02 -0.04 2.28 0.63 1makA5 PRO 101 HB3 -0.57 0.10 0.19 -0.04 2.02 1.70 1makA5 PRO 101 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 1makA5 PRO 101 HG3 -0.10 0.02 0.09 -0.04 2.03 2.01 1makA5 PRO 101 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 1makA5 PRO 101 HD3 -0.04 0.08 0.21 -0.04 3.65 3.86 1makA5 THR 102 H -0.24 0.07 0.27 -0.55 8.28 7.83 1makA5 THR 102 HA -0.01 0.17 0.67 -0.75 4.39 4.46 1makA5 THR 102 HB -0.01 0.06 0.05 -0.04 4.32 4.37 1makA5 THR 102 HG23 -0.04 0.03 0.01 -0.04 1.22 1.18 1makA5 PHE 103 H -0.38 -0.11 0.11 -0.55 8.34 7.41 1makA5 PHE 103 HA 0.03 -0.07 0.35 -0.75 4.62 4.18 1makA5 PHE 103 HB2 0.00 0.27 -0.20 -0.04 3.15 3.19 1makA5 PHE 103 HB3 0.01 -0.15 0.18 -0.04 3.06 3.06 1makA5 PHE 103 HD2 0.03 0.06 -0.17 -0.04 7.28 7.17 1makA5 PHE 103 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 1makA5 PHE 103 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.19 1makA5 GLY 104 H 0.27 0.06 0.19 -0.55 8.43 8.41 1makA5 GLY 104 HA2 0.15 0.02 0.38 -0.51 4.01 4.05 1makA5 GLY 104 HA3 0.11 0.21 0.94 -0.51 4.01 4.76 1makA5 GLY 105 H 0.11 0.09 0.17 -0.55 8.43 8.25 1makA5 GLY 105 HA2 0.04 -0.02 0.39 -0.51 4.01 3.91 1makA5 GLY 105 HA3 0.10 0.07 0.75 -0.51 4.01 4.42 1makA5 GLY 106 H -0.13 0.09 0.12 -0.55 8.43 7.96 1makA5 GLY 106 HA2 -1.03 0.09 0.28 -0.51 4.01 2.84 1makA5 GLY 106 HA3 -0.11 0.03 0.51 -0.51 4.01 3.94 1makA5 THR 107 H -0.26 0.44 0.29 -0.55 8.28 8.20 1makA5 THR 107 HA -0.03 0.42 0.78 -0.75 4.39 4.80 1makA5 THR 107 HB 0.08 -0.11 0.24 -0.04 4.32 4.49 1makA5 THR 107 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.96 1makA5 LYS 108 H -0.01 0.82 0.48 -0.55 8.42 9.16 1makA5 LYS 108 HA 0.03 0.07 0.60 -0.75 4.32 4.27 1makA5 LYS 108 HB2 0.01 0.05 0.26 -0.04 1.87 2.16 1makA5 LYS 108 HB3 0.03 -0.09 0.09 -0.04 1.79 1.77 1makA5 LYS 108 HG2 0.03 0.00 -0.04 -0.04 1.46 1.42 1makA5 LYS 108 HG3 0.01 0.10 0.00 -0.04 1.46 1.54 1makA5 LYS 108 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1makA5 LYS 108 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1makA5 LYS 108 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 1makA5 LYS 108 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1makA5 LEU 109 H 0.11 0.65 0.36 -0.55 8.37 8.95 1makA5 LEU 109 HA 0.04 0.11 0.72 -0.75 4.35 4.47 1makA5 LEU 109 HB2 0.16 0.05 0.13 -0.04 1.64 1.93 1makA5 LEU 109 HB3 0.17 -0.13 0.33 -0.04 1.64 1.97 1makA5 LEU 109 HG 0.02 0.10 -0.06 -0.04 1.64 1.67 1makA5 LEU 109 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 1makA5 LEU 109 HD23 0.08 -0.02 -0.16 -0.04 0.89 0.75 1makA5 GLU 110 H 0.03 0.28 0.04 -0.55 8.60 8.41 1makA5 GLU 110 HA 0.04 0.12 0.87 -0.75 4.29 4.57 1makA5 GLU 110 HB2 0.03 0.05 -0.00 -0.04 2.09 2.12 1makA5 GLU 110 HB3 0.03 -0.02 -0.12 -0.04 1.99 1.84 1makA5 GLU 110 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.27 1makA5 GLU 110 HG3 0.02 0.03 -0.15 -0.04 2.34 2.20 1makA5 ILE 111 H 0.03 0.10 0.10 -0.55 8.25 7.93 1makA5 ILE 111 HA 0.01 0.14 0.65 -0.75 4.18 4.23 1makA5 ILE 111 HB 0.02 -0.03 -0.00 -0.04 1.89 1.84 1makA5 ILE 111 HG12 0.01 0.19 -0.02 -0.04 1.49 1.63 1makA5 ILE 111 HG13 0.01 0.12 0.14 -0.04 1.21 1.44 1makA5 ILE 111 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 1makA5 ILE 111 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.79 1makA5 LYS 112 H 0.01 0.36 0.24 -0.55 8.42 8.47 1makA5 LYS 112 HA 0.01 0.01 0.38 -0.75 4.32 3.97 1makA5 LYS 112 HB2 0.00 0.00 0.15 -0.04 1.87 1.99 1makA5 LYS 112 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.68 1makA5 LYS 112 HG2 0.00 0.00 0.02 -0.04 1.46 1.45 1makA5 LYS 112 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1makA5 LYS 112 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1makA5 LYS 112 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 1makA5 LYS 112 HE2 -0.00 0.01 -0.23 -0.04 2.99 2.73 1makA5 LYS 112 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 1makA5 ARG 113 H 0.01 0.21 0.10 -0.55 8.46 8.23 1makA5 ARG 113 HA 0.01 0.14 0.41 -0.75 4.34 4.15 1makA5 ARG 113 HB2 0.01 0.12 -0.27 -0.04 1.90 1.73 1makA5 ARG 113 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 1makA5 ARG 113 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1makA5 ARG 113 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 1makA5 ARG 113 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1makA5 ARG 113 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18