============================================================================= 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 13.745 -8.195 -7.894 -99.200 -91.000 TYR 37 0.840 13.981 -2.981 -12.177 -99.200 -91.000 TRP 40 1.040 13.118 11.158 -11.758 -99.200 -91.000 TRP6 40 1.020 12.454 12.948 -10.433 -99.200 -91.000 TYR 41 0.840 6.298 8.838 -16.702 -99.200 -91.000 TYR 54 0.840 16.002 4.395 -19.320 -99.200 -91.000 PHE 60 1.000 12.630 6.607 -23.935 -99.200 -91.000 PHE 67 1.000 14.989 17.969 -18.564 -99.200 -91.000 PHE 76 1.000 15.833 6.294 -6.184 -99.200 -91.000 TYR 91 0.840 10.211 18.517 -14.111 -99.200 -91.000 PHE 92 1.000 3.114 14.997 -11.542 -99.200 -91.000 HIS 98 0.900 8.465 -2.596 -3.564 -99.200 -91.000 PHE 103 1.000 0.999 9.158 -10.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1makA9 ASP 1 HA -0.03 -0.05 0.13 -0.75 4.63 3.92 1makA9 ASP 1 HB2 -0.01 0.01 -0.16 -0.04 2.71 2.50 1makA9 ASP 1 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.66 1makA9 VAL 2 H -0.11 0.11 0.02 -0.55 8.24 7.70 1makA9 VAL 2 HA -0.12 0.01 0.53 -0.75 4.13 3.80 1makA9 VAL 2 HB -0.15 -0.01 0.13 -0.04 2.12 2.05 1makA9 VAL 2 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.78 1makA9 VAL 2 HG23 -0.80 0.01 -0.02 -0.04 0.95 0.11 1makA9 VAL 3 H -0.05 0.07 0.25 -0.55 8.24 7.96 1makA9 VAL 3 HA -0.02 0.15 0.50 -0.75 4.13 4.01 1makA9 VAL 3 HB -0.01 -0.11 0.04 -0.04 2.12 2.00 1makA9 VAL 3 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.91 1makA9 VAL 3 HG23 -0.02 0.04 0.09 -0.04 0.95 1.02 1makA9 MET 4 H -0.02 0.23 0.13 -0.55 8.47 8.26 1makA9 MET 4 HA -0.00 0.18 0.86 -0.75 4.52 4.80 1makA9 MET 4 HB2 -0.03 0.02 -0.02 -0.04 2.15 2.08 1makA9 MET 4 HB3 -0.04 -0.00 -0.11 -0.04 2.03 1.83 1makA9 MET 4 HG2 0.00 0.11 0.04 -0.04 2.63 2.75 1makA9 MET 4 HG3 -0.01 0.04 -0.28 -0.04 2.56 2.27 1makA9 MET 4 HE3 -0.02 0.02 -0.26 -0.04 2.10 1.80 1makA9 THR 5 H -0.00 0.41 0.15 -0.55 8.28 8.29 1makA9 THR 5 HA -0.02 0.15 0.98 -0.75 4.39 4.74 1makA9 THR 5 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 1makA9 THR 5 HG23 -0.00 -0.00 -0.15 -0.04 1.22 1.02 1makA9 GLN 6 H -0.03 0.14 0.15 -0.55 8.47 8.18 1makA9 GLN 6 HA -0.01 0.17 0.84 -0.75 4.36 4.61 1makA9 GLN 6 HB2 -0.05 -0.09 0.18 -0.04 2.15 2.14 1makA9 GLN 6 HB3 -0.04 0.04 0.02 -0.04 2.02 2.01 1makA9 GLN 6 HG2 -0.10 -0.03 0.07 -0.04 2.40 2.29 1makA9 GLN 6 HG3 -0.10 0.11 0.06 -0.04 2.39 2.41 1makA9 GLN 6 HE21 -0.07 -0.01 -0.45 -0.04 6.97 6.39 1makA9 GLN 6 HE22 -0.07 0.03 -0.33 -0.04 7.69 7.28 1makA9 THR 7 H 0.04 0.68 0.27 -0.55 8.28 8.73 1makA9 THR 7 HA 0.01 0.03 0.34 -0.75 4.39 4.01 1makA9 THR 7 HB 0.02 -0.00 -0.08 -0.04 4.32 4.22 1makA9 THR 7 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 1makA9 PRO 8 HA 0.01 0.07 0.40 -0.51 4.44 4.41 1makA9 PRO 8 HB2 0.00 0.10 0.12 -0.04 2.28 2.47 1makA9 PRO 8 HB3 0.00 0.01 0.19 -0.04 2.02 2.18 1makA9 PRO 8 HG2 0.00 0.12 0.05 -0.04 2.03 2.16 1makA9 PRO 8 HG3 0.00 0.04 0.13 -0.04 2.03 2.16 1makA9 PRO 8 HD2 0.02 0.05 0.33 -0.04 3.68 4.04 1makA9 PRO 8 HD3 0.02 0.14 0.38 -0.04 3.65 4.15 1makA9 LEU 9 H 0.00 0.12 0.20 -0.55 8.37 8.14 1makA9 LEU 9 HA -0.01 0.16 0.53 -0.75 4.35 4.28 1makA9 LEU 9 HB2 0.00 -0.06 0.21 -0.04 1.64 1.75 1makA9 LEU 9 HB3 -0.00 0.03 0.04 -0.04 1.64 1.67 1makA9 LEU 9 HG -0.01 0.07 0.05 -0.04 1.64 1.71 1makA9 LEU 9 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1makA9 LEU 9 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1makA9 SER 10 H 0.00 0.04 0.08 -0.55 8.46 8.04 1makA9 SER 10 HA 0.01 0.24 0.92 -0.75 4.49 4.90 1makA9 SER 10 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 1makA9 SER 10 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1makA9 LEU 11 H 0.01 0.60 0.19 -0.55 8.37 8.63 1makA9 LEU 11 HA -0.00 0.15 0.74 -0.75 4.35 4.49 1makA9 LEU 11 HB2 -0.00 -0.01 -0.37 -0.04 1.64 1.21 1makA9 LEU 11 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 1makA9 LEU 11 HG -0.01 0.06 -0.08 -0.04 1.64 1.57 1makA9 LEU 11 HD13 -0.02 0.02 0.01 -0.04 0.93 0.91 1makA9 LEU 11 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 1makA9 PRO 12 HA 0.01 0.29 0.56 -0.51 4.44 4.79 1makA9 PRO 12 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 1makA9 PRO 12 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1makA9 PRO 12 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1makA9 PRO 12 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 1makA9 PRO 12 HD2 0.00 0.14 0.07 -0.04 3.68 3.85 1makA9 PRO 12 HD3 0.01 0.03 -0.18 -0.04 3.65 3.46 1makA9 VAL 13 H 0.01 0.34 0.33 -0.55 8.24 8.37 1makA9 VAL 13 HA -0.00 0.17 0.74 -0.75 4.13 4.28 1makA9 VAL 13 HB -0.01 -0.10 0.13 -0.04 2.12 2.10 1makA9 VAL 13 HG13 -0.01 0.11 -0.40 -0.04 0.97 0.63 1makA9 VAL 13 HG23 0.00 0.01 -0.24 -0.04 0.95 0.69 1makA9 SER 14 H -0.00 0.19 0.13 -0.55 8.46 8.23 1makA9 SER 14 HA 0.00 0.17 0.90 -0.75 4.49 4.81 1makA9 SER 14 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.88 1makA9 SER 14 HB3 -0.00 0.07 -0.20 -0.04 3.93 3.75 1makA9 LEU 15 H 0.00 0.13 0.07 -0.55 8.37 8.03 1makA9 LEU 15 HA 0.00 0.23 0.48 -0.75 4.35 4.30 1makA9 LEU 15 HB2 0.00 -0.02 0.21 -0.04 1.64 1.79 1makA9 LEU 15 HB3 0.01 -0.03 0.07 -0.04 1.64 1.64 1makA9 LEU 15 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 1makA9 LEU 15 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 1makA9 LEU 15 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 1makA9 GLY 16 H -0.01 0.30 0.46 -0.55 8.43 8.63 1makA9 GLY 16 HA2 -0.02 -0.04 0.26 -0.51 4.01 3.70 1makA9 GLY 16 HA3 -0.01 0.11 0.72 -0.51 4.01 4.32 1makA9 ASP 17 H -0.03 0.09 0.36 -0.55 8.40 8.27 1makA9 ASP 17 HA -0.03 0.17 0.83 -0.75 4.63 4.85 1makA9 ASP 17 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 1makA9 ASP 17 HB3 -0.03 0.10 0.15 -0.04 2.70 2.89 1makA9 GLN 18 H -0.04 0.08 0.23 -0.55 8.47 8.19 1makA9 GLN 18 HA -0.07 0.36 0.82 -0.75 4.36 4.72 1makA9 GLN 18 HB2 -0.04 -0.10 0.16 -0.04 2.15 2.12 1makA9 GLN 18 HB3 -0.06 0.05 0.12 -0.04 2.02 2.09 1makA9 GLN 18 HG2 -0.06 0.13 0.23 -0.04 2.40 2.65 1makA9 GLN 18 HG3 -0.05 -0.09 0.05 -0.04 2.39 2.26 1makA9 GLN 18 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.86 1makA9 GLN 18 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 1makA9 ALA 19 H -0.10 0.55 0.38 -0.55 8.40 8.68 1makA9 ALA 19 HA -0.08 0.22 0.91 -0.75 4.34 4.64 1makA9 ALA 19 HB3 -0.14 -0.00 -0.02 -0.04 1.41 1.21 1makA9 SER 20 H -0.09 0.16 0.02 -0.55 8.46 8.01 1makA9 SER 20 HA -0.11 0.25 0.57 -0.75 4.49 4.44 1makA9 SER 20 HB2 -0.03 -0.02 -0.01 -0.04 3.95 3.85 1makA9 SER 20 HB3 -0.06 0.09 -0.18 -0.04 3.93 3.74 1makA9 ILE 21 H -0.15 0.55 0.23 -0.55 8.25 8.34 1makA9 ILE 21 HA 0.04 0.12 0.80 -0.75 4.18 4.39 1makA9 ILE 21 HB 0.15 -0.11 0.19 -0.04 1.89 2.08 1makA9 ILE 21 HG12 -0.06 0.05 -0.02 -0.04 1.49 1.41 1makA9 ILE 21 HG13 -0.17 -0.13 0.01 -0.04 1.21 0.88 1makA9 ILE 21 HG23 0.24 0.03 -0.07 -0.04 0.93 1.08 1makA9 ILE 21 HD13 -0.61 0.01 -0.01 -0.04 0.88 0.23 1makA9 SER 22 H 0.10 0.46 0.61 -0.55 8.46 9.08 1makA9 SER 22 HA 0.18 0.04 0.72 -0.75 4.49 4.67 1makA9 SER 22 HB2 0.06 -0.05 0.01 -0.04 3.95 3.93 1makA9 SER 22 HB3 0.07 -0.09 0.04 -0.04 3.93 3.90 1makA9 CYS 23 H 0.18 0.19 0.21 -0.55 8.50 8.53 1makA9 CYS 23 HA 0.04 0.08 0.72 -0.75 4.58 4.66 1makA9 CYS 23 HB2 0.20 0.20 0.05 -0.04 2.97 3.37 1makA9 CYS 23 HB3 -0.04 -0.06 -0.07 -0.04 2.97 2.75 1makA9 ARG 24 H 0.05 0.41 0.23 -0.55 8.46 8.60 1makA9 ARG 24 HA 0.11 0.22 1.04 -0.75 4.34 4.95 1makA9 ARG 24 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 1makA9 ARG 24 HB3 0.02 0.11 0.20 -0.04 1.80 2.09 1makA9 ARG 24 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 1makA9 ARG 24 HG3 0.05 -0.19 -0.34 -0.04 1.67 1.15 1makA9 ARG 24 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 1makA9 ARG 24 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1makA9 SER 25 H 0.07 0.54 0.34 -0.55 8.46 8.86 1makA9 SER 25 HA 0.03 0.21 0.90 -0.75 4.49 4.88 1makA9 SER 25 HB2 0.05 -0.03 0.15 -0.04 3.95 4.08 1makA9 SER 25 HB3 0.09 -0.01 -0.12 -0.04 3.93 3.85 1makA9 SER 26 H 0.00 0.39 0.22 -0.55 8.46 8.53 1makA9 SER 26 HA 0.01 0.11 0.58 -0.75 4.49 4.42 1makA9 SER 26 HB2 -0.02 -0.06 0.21 -0.04 3.95 4.04 1makA9 SER 26 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1makA9 GLN 27 H 0.01 0.10 -0.03 -0.55 8.47 8.01 1makA9 GLN 27 HA 0.03 0.17 0.89 -0.75 4.36 4.69 1makA9 GLN 27 HB2 -0.02 -0.04 -0.10 -0.04 2.15 1.94 1makA9 GLN 27 HB3 0.01 0.04 -0.10 -0.04 2.02 1.94 1makA9 GLN 27 HG2 0.05 0.02 0.04 -0.04 2.40 2.46 1makA9 GLN 27 HG3 0.02 0.03 0.06 -0.04 2.39 2.45 1makA9 GLN 27 HE21 0.10 0.03 -0.09 -0.04 6.97 6.97 1makA9 GLN 27 HE22 0.07 -0.00 -0.04 -0.04 7.69 7.68 1makA9 SER 28 H 0.05 0.13 0.06 -0.55 8.46 8.16 1makA9 SER 28 HA 0.11 0.11 0.10 -0.75 4.49 4.06 1makA9 SER 28 HB2 0.06 0.06 0.12 -0.04 3.95 4.15 1makA9 SER 28 HB3 0.07 0.01 0.00 -0.04 3.93 3.98 1makA9 LEU 29 H 0.22 0.46 0.21 -0.55 8.37 8.70 1makA9 LEU 29 HA 0.19 0.14 0.47 -0.75 4.35 4.40 1makA9 LEU 29 HB2 0.10 -0.03 0.10 -0.04 1.64 1.77 1makA9 LEU 29 HB3 0.11 -0.10 0.22 -0.04 1.64 1.83 1makA9 LEU 29 HG 0.20 0.12 0.17 -0.04 1.64 2.09 1makA9 LEU 29 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 1makA9 LEU 29 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.96 1makA9 VAL 30 H 0.11 0.15 -1.07 -0.55 8.24 6.88 1makA9 VAL 30 HA 0.07 0.12 0.55 -0.75 4.13 4.12 1makA9 VAL 30 HB 0.06 -0.00 -0.07 -0.04 2.12 2.07 1makA9 VAL 30 HG13 0.05 0.04 -0.20 -0.04 0.97 0.82 1makA9 VAL 30 HG23 0.08 -0.03 -0.11 -0.04 0.95 0.84 1makA9 HIS 31 H 0.14 0.36 0.14 -0.55 8.41 8.50 1makA9 HIS 31 HA 0.05 0.25 0.82 -0.75 4.63 4.99 1makA9 HIS 31 HB2 0.21 0.23 0.15 -0.04 3.26 3.81 1makA9 HIS 31 HB3 0.11 -0.27 0.12 -0.04 3.20 3.12 1makA9 HIS 31 HD2 0.03 0.12 0.06 -0.04 6.97 7.13 1makA9 HIS 31 HE1 0.01 0.03 0.07 -0.04 7.75 7.82 1makA9 SER 32 H -0.23 0.20 0.18 -0.55 8.46 8.06 1makA9 SER 32 HA 0.04 0.12 0.37 -0.75 4.49 4.26 1makA9 SER 32 HB2 0.06 0.05 0.05 -0.04 3.95 4.07 1makA9 SER 32 HB3 -0.01 0.04 0.15 -0.04 3.93 4.07 1makA9 ASN 33 H 0.33 0.03 -0.20 -0.55 8.53 8.14 1makA9 ASN 33 HA 0.07 0.12 0.43 -0.75 4.76 4.62 1makA9 ASN 33 HB2 0.04 0.05 -0.01 -0.04 2.88 2.93 1makA9 ASN 33 HB3 0.05 0.02 0.08 -0.04 2.79 2.90 1makA9 ASN 33 HD21 -0.06 0.04 0.05 -0.04 7.03 7.02 1makA9 ASN 33 HD22 -0.60 0.06 0.04 -0.04 7.74 7.20 1makA9 GLY 34 H 0.12 0.21 -0.54 -0.55 8.43 7.68 1makA9 GLY 34 HA2 0.04 0.06 0.23 -0.51 4.01 3.84 1makA9 GLY 34 HA3 0.03 0.18 0.77 -0.51 4.01 4.48 1makA9 ASN 35 H 0.08 -0.07 -0.01 -0.55 8.53 7.98 1makA9 ASN 35 HA -0.10 0.22 0.89 -0.75 4.76 5.02 1makA9 ASN 35 HB2 0.03 -0.10 0.05 -0.04 2.88 2.82 1makA9 ASN 35 HB3 -0.36 0.10 -0.05 -0.04 2.79 2.44 1makA9 ASN 35 HD21 -0.05 0.03 -0.01 -0.04 7.03 6.96 1makA9 ASN 35 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 1makA9 THR 36 H -0.24 0.20 0.18 -0.55 8.28 7.88 1makA9 THR 36 HA -0.11 0.34 0.96 -0.75 4.39 4.83 1makA9 THR 36 HB -0.04 0.01 -0.00 -0.04 4.32 4.25 1makA9 THR 36 HG23 0.10 0.01 -0.28 -0.04 1.22 1.01 1makA9 TYR 37 H 0.04 0.36 0.13 -0.55 8.29 8.27 1makA9 TYR 37 HA 0.01 0.23 0.95 -0.75 4.56 4.99 1makA9 TYR 37 HB2 0.00 -0.11 -0.13 -0.04 3.06 2.78 1makA9 TYR 37 HB3 0.01 0.04 -0.07 -0.04 2.98 2.92 1makA9 TYR 37 HD2 0.04 0.03 -0.08 -0.04 7.15 7.10 1makA9 TYR 37 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 1makA9 LEU 38 H -0.02 0.31 0.02 -0.55 8.37 8.13 1makA9 LEU 38 HA -0.13 0.12 0.87 -0.75 4.35 4.46 1makA9 LEU 38 HB2 -0.57 0.01 -0.27 -0.04 1.64 0.77 1makA9 LEU 38 HB3 -0.43 -0.09 -0.13 -0.04 1.64 0.95 1makA9 LEU 38 HG -0.37 0.29 0.06 -0.04 1.64 1.58 1makA9 LEU 38 HD13 -0.76 -0.02 -0.19 -0.04 0.93 -0.09 1makA9 LEU 38 HD23 -0.35 -0.03 -0.28 -0.04 0.89 0.19 1makA9 ASN 39 H -0.13 0.55 0.24 -0.55 8.53 8.64 1makA9 ASN 39 HA 0.05 0.09 0.81 -0.75 4.76 4.96 1makA9 ASN 39 HB2 -0.19 0.13 0.18 -0.04 2.88 2.96 1makA9 ASN 39 HB3 0.01 0.03 -0.06 -0.04 2.79 2.72 1makA9 ASN 39 HD21 -0.57 0.11 -0.14 -0.04 7.03 6.39 1makA9 ASN 39 HD22 0.21 -0.04 -0.16 -0.04 7.74 7.70 1makA9 TRP 40 H 0.10 0.67 0.39 -0.55 7.97 8.59 1makA9 TRP 40 HA 0.02 0.22 1.09 -0.75 4.62 5.20 1makA9 TRP 40 HB2 -0.03 -0.21 0.19 -0.04 3.23 3.14 1makA9 TRP 40 HB3 0.07 0.04 0.08 -0.04 3.23 3.38 1makA9 TRP 40 HD1 -0.02 -0.09 -0.25 -0.04 7.22 6.81 1makA9 TRP 40 HE1 0.07 0.01 -0.23 -0.04 10.20 10.01 1makA9 TRP 40 HE3 0.20 0.04 0.08 -0.04 7.59 7.87 1makA9 TRP 40 HZ2 0.10 0.05 -0.41 -0.04 7.44 7.14 1makA9 TRP 40 HZ3 0.10 -0.03 -0.10 -0.04 7.13 7.05 1makA9 TRP 40 HH2 0.04 0.17 -0.21 -0.04 7.19 7.15 1makA9 TYR 41 H 0.45 0.75 0.28 -0.55 8.29 9.22 1makA9 TYR 41 HA 0.12 0.08 0.75 -0.75 4.56 4.76 1makA9 TYR 41 HB2 0.19 -0.08 -0.17 -0.04 3.06 2.96 1makA9 TYR 41 HB3 0.12 0.05 -0.14 -0.04 2.98 2.96 1makA9 TYR 41 HD2 0.05 -0.00 -0.05 -0.04 7.15 7.10 1makA9 TYR 41 HE2 -0.04 0.04 0.02 -0.04 6.85 6.82 1makA9 LEU 42 H 0.16 0.18 -0.05 -0.55 8.37 8.12 1makA9 LEU 42 HA -0.14 0.23 0.99 -0.75 4.35 4.68 1makA9 LEU 42 HB2 -0.54 -0.05 -0.10 -0.04 1.64 0.91 1makA9 LEU 42 HB3 -0.16 -0.06 0.03 -0.04 1.64 1.40 1makA9 LEU 42 HG -0.17 -0.01 -0.43 -0.04 1.64 0.98 1makA9 LEU 42 HD13 -0.91 0.06 -0.29 -0.04 0.93 -0.24 1makA9 LEU 42 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.61 1makA9 GLN 43 H 0.13 0.47 0.16 -0.55 8.47 8.69 1makA9 GLN 43 HA 0.01 0.19 0.75 -0.75 4.36 4.55 1makA9 GLN 43 HB2 0.09 0.04 -0.02 -0.04 2.15 2.21 1makA9 GLN 43 HB3 -0.01 -0.05 -0.06 -0.04 2.02 1.86 1makA9 GLN 43 HG2 -0.04 0.23 -0.18 -0.04 2.40 2.37 1makA9 GLN 43 HG3 0.07 -0.14 -0.47 -0.04 2.39 1.81 1makA9 GLN 43 HE21 -0.33 0.03 -0.12 -0.04 6.97 6.51 1makA9 GLN 43 HE22 -0.36 -0.01 -0.08 -0.04 7.69 7.19 1makA9 LYS 44 H 0.01 0.02 -0.15 -0.55 8.42 7.75 1makA9 LYS 44 HA 0.04 0.17 0.81 -0.75 4.32 4.59 1makA9 LYS 44 HB2 0.01 0.20 -0.15 -0.04 1.87 1.89 1makA9 LYS 44 HB3 0.02 -0.17 0.11 -0.04 1.79 1.70 1makA9 LYS 44 HG2 0.03 -0.03 0.00 -0.04 1.46 1.42 1makA9 LYS 44 HG3 0.03 0.06 0.04 -0.04 1.46 1.55 1makA9 LYS 44 HD2 0.03 0.02 0.01 -0.04 1.69 1.70 1makA9 LYS 44 HD3 0.03 -0.08 0.01 -0.04 1.68 1.59 1makA9 LYS 44 HE2 0.04 0.25 -0.12 -0.04 2.99 3.12 1makA9 LYS 44 HE3 0.04 0.04 0.00 -0.04 2.99 3.03 1makA9 ALA 45 H 0.02 0.13 0.05 -0.55 8.40 8.05 1makA9 ALA 45 HA 0.01 0.24 0.72 -0.75 4.34 4.56 1makA9 ALA 45 HB3 0.01 0.03 0.14 -0.04 1.41 1.56 1makA9 GLY 46 H 0.00 0.16 0.07 -0.55 8.43 8.11 1makA9 GLY 46 HA2 -0.01 0.19 0.71 -0.51 4.01 4.39 1makA9 GLY 46 HA3 -0.00 0.05 0.40 -0.51 4.01 3.95 1makA9 GLN 47 H -0.01 0.24 -0.74 -0.55 8.47 7.42 1makA9 GLN 47 HA -0.00 0.27 0.75 -0.75 4.36 4.62 1makA9 GLN 47 HB2 0.00 -0.18 -0.16 -0.04 2.15 1.78 1makA9 GLN 47 HB3 -0.00 0.01 -0.10 -0.04 2.02 1.89 1makA9 GLN 47 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 1makA9 GLN 47 HG3 0.00 0.11 0.03 -0.04 2.39 2.49 1makA9 GLN 47 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.84 1makA9 GLN 47 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.60 1makA9 SER 48 H -0.03 0.06 -0.11 -0.55 8.46 7.83 1makA9 SER 48 HA -0.07 -0.01 0.28 -0.75 4.49 3.94 1makA9 SER 48 HB2 -0.08 0.01 0.07 -0.04 3.95 3.91 1makA9 SER 48 HB3 -0.06 -0.02 0.05 -0.04 3.93 3.87 1makA9 PRO 49 HA -0.06 0.02 0.38 -0.51 4.44 4.27 1makA9 PRO 49 HB2 -0.02 0.02 0.15 -0.04 2.28 2.39 1makA9 PRO 49 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 1makA9 PRO 49 HG2 -0.02 0.05 -0.03 -0.04 2.03 1.99 1makA9 PRO 49 HG3 -0.03 0.01 -0.01 -0.04 2.03 1.96 1makA9 PRO 49 HD2 -0.03 -0.05 -0.56 -0.04 3.68 3.01 1makA9 PRO 49 HD3 -0.05 0.06 -0.03 -0.04 3.65 3.59 1makA9 LYS 50 H 0.00 0.39 0.48 -0.55 8.42 8.73 1makA9 LYS 50 HA 0.01 0.08 0.70 -0.75 4.32 4.35 1makA9 LYS 50 HB2 0.01 0.23 -0.14 -0.04 1.87 1.94 1makA9 LYS 50 HB3 0.03 -0.14 -0.03 -0.04 1.79 1.61 1makA9 LYS 50 HG2 0.00 -0.11 0.12 -0.04 1.46 1.43 1makA9 LYS 50 HG3 0.00 0.13 -0.06 -0.04 1.46 1.48 1makA9 LYS 50 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.62 1makA9 LYS 50 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 1makA9 LYS 50 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1makA9 LYS 50 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 1makA9 LEU 51 H -0.00 0.25 0.12 -0.55 8.37 8.20 1makA9 LEU 51 HA -0.02 0.08 0.60 -0.75 4.35 4.26 1makA9 LEU 51 HB2 -0.09 0.15 -0.11 -0.04 1.64 1.55 1makA9 LEU 51 HB3 -0.33 -0.03 -0.09 -0.04 1.64 1.15 1makA9 LEU 51 HG -0.05 -0.06 -0.55 -0.04 1.64 0.95 1makA9 LEU 51 HD13 -0.37 0.01 0.08 -0.04 0.93 0.61 1makA9 LEU 51 HD23 -0.57 -0.01 -0.14 -0.04 0.89 0.13 1makA9 LEU 52 H -0.02 0.21 0.07 -0.55 8.37 8.08 1makA9 LEU 52 HA -0.02 0.22 0.94 -0.75 4.35 4.74 1makA9 LEU 52 HB2 -0.01 -0.09 0.07 -0.04 1.64 1.57 1makA9 LEU 52 HB3 -0.16 0.04 -0.07 -0.04 1.64 1.41 1makA9 LEU 52 HG -0.19 -0.08 -0.29 -0.04 1.64 1.05 1makA9 LEU 52 HD13 -0.33 0.01 -0.13 -0.04 0.93 0.44 1makA9 LEU 52 HD23 -0.76 0.04 -0.06 -0.04 0.89 0.06 1makA9 ILE 53 H 0.10 0.08 0.18 -0.55 8.25 8.06 1makA9 ILE 53 HA 0.05 0.45 0.95 -0.75 4.18 4.88 1makA9 ILE 53 HB 0.22 -0.04 0.03 -0.04 1.89 2.06 1makA9 ILE 53 HG12 -0.04 -0.12 -0.47 -0.04 1.49 0.83 1makA9 ILE 53 HG13 -0.22 0.04 -0.17 -0.04 1.21 0.82 1makA9 ILE 53 HG23 -0.01 0.09 -0.28 -0.04 0.93 0.69 1makA9 ILE 53 HD13 -0.03 0.07 -0.34 -0.04 0.88 0.54 1makA9 TYR 54 H -0.33 0.53 0.20 -0.55 8.29 8.15 1makA9 TYR 54 HA 0.01 0.13 0.98 -0.75 4.56 4.93 1makA9 TYR 54 HB2 0.07 0.01 0.09 -0.04 3.06 3.19 1makA9 TYR 54 HB3 0.06 -0.00 -0.11 -0.04 2.98 2.89 1makA9 TYR 54 HD2 0.19 -0.03 -0.24 -0.04 7.15 7.03 1makA9 TYR 54 HE2 0.08 0.13 -0.25 -0.04 6.85 6.78 1makA9 LYS 55 H -0.26 -0.04 -0.00 -0.55 8.42 7.56 1makA9 LYS 55 HA -0.01 0.13 0.65 -0.75 4.32 4.33 1makA9 LYS 55 HB2 -0.07 0.04 -0.26 -0.04 1.87 1.54 1makA9 LYS 55 HB3 -0.23 -0.05 0.09 -0.04 1.79 1.56 1makA9 LYS 55 HG2 -0.05 -0.05 0.14 -0.04 1.46 1.46 1makA9 LYS 55 HG3 -0.03 0.12 0.20 -0.04 1.46 1.71 1makA9 LYS 55 HD2 0.15 0.01 0.02 -0.04 1.69 1.83 1makA9 LYS 55 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1makA9 LYS 55 HE2 -0.05 -0.03 0.08 -0.04 2.99 2.94 1makA9 LYS 55 HE3 -0.16 0.12 0.09 -0.04 2.99 2.99 1makA9 VAL 56 H 0.04 0.42 -0.08 -0.55 8.24 8.06 1makA9 VAL 56 HA 0.24 0.02 0.19 -0.75 4.13 3.82 1makA9 VAL 56 HB 0.43 0.01 -0.23 -0.04 2.12 2.29 1makA9 VAL 56 HG13 0.05 0.05 -0.46 -0.04 0.97 0.58 1makA9 VAL 56 HG23 0.11 0.06 -0.02 -0.04 0.95 1.06 1makA9 SER 57 H -0.01 0.83 0.07 -0.55 8.46 8.79 1makA9 SER 57 HA -0.02 0.27 0.85 -0.75 4.49 4.84 1makA9 SER 57 HB2 0.02 -0.09 0.05 -0.04 3.95 3.89 1makA9 SER 57 HB3 -0.01 -0.02 0.27 -0.04 3.93 4.12 1makA9 ASN 58 H -0.14 0.04 -0.41 -0.55 8.53 7.47 1makA9 ASN 58 HA -0.11 0.18 0.77 -0.75 4.76 4.85 1makA9 ASN 58 HB2 -0.50 -0.10 -0.11 -0.04 2.88 2.13 1makA9 ASN 58 HB3 -1.32 -0.00 -0.00 -0.04 2.79 1.43 1makA9 ASN 58 HD21 -0.10 -0.03 -0.21 -0.04 7.03 6.66 1makA9 ASN 58 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 1makA9 ARG 59 H -0.01 0.15 0.09 -0.55 8.46 8.14 1makA9 ARG 59 HA 0.09 0.22 0.63 -0.75 4.34 4.53 1makA9 ARG 59 HB2 0.06 -0.08 0.13 -0.04 1.90 1.97 1makA9 ARG 59 HB3 0.10 0.16 0.05 -0.04 1.80 2.08 1makA9 ARG 59 HG2 0.10 -0.01 -0.01 -0.04 1.67 1.71 1makA9 ARG 59 HG3 0.03 -0.17 0.02 -0.04 1.67 1.51 1makA9 ARG 59 HD2 0.08 0.06 -0.11 -0.04 3.22 3.21 1makA9 ARG 59 HD3 0.09 0.35 0.12 -0.04 3.22 3.74 1makA9 PHE 60 H 0.29 0.54 0.30 -0.55 8.34 8.91 1makA9 PHE 60 HA 0.25 0.08 0.56 -0.75 4.62 4.76 1makA9 PHE 60 HB2 0.19 -0.05 -0.16 -0.04 3.15 3.08 1makA9 PHE 60 HB3 0.07 0.14 -0.06 -0.04 3.06 3.17 1makA9 PHE 60 HD2 -0.08 0.13 -0.04 -0.04 7.28 7.25 1makA9 PHE 60 HE2 -0.10 0.02 -0.00 -0.04 7.38 7.24 1makA9 PHE 60 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.22 1makA9 SER 61 H -1.64 0.10 0.12 -0.55 8.46 6.50 1makA9 SER 61 HA -0.14 0.03 0.42 -0.75 4.49 4.05 1makA9 SER 61 HB2 -0.61 -0.00 0.16 -0.04 3.95 3.46 1makA9 SER 61 HB3 -0.14 0.02 -0.00 -0.04 3.93 3.77 1makA9 GLY 62 H 0.00 0.14 0.14 -0.55 8.43 8.17 1makA9 GLY 62 HA2 0.05 -0.04 0.34 -0.51 4.01 3.85 1makA9 GLY 62 HA3 0.08 0.15 0.63 -0.51 4.01 4.37 1makA9 VAL 63 H 0.12 0.34 -0.70 -0.55 8.24 7.45 1makA9 VAL 63 HA 0.10 0.04 0.45 -0.75 4.13 3.96 1makA9 VAL 63 HB 0.13 0.10 0.19 -0.04 2.12 2.51 1makA9 VAL 63 HG13 0.10 -0.01 0.00 -0.04 0.97 1.02 1makA9 VAL 63 HG23 0.17 -0.02 0.10 -0.04 0.95 1.16 1makA9 PRO 64 HA 0.09 0.07 0.41 -0.51 4.44 4.49 1makA9 PRO 64 HB2 0.12 -0.18 0.03 -0.04 2.28 2.21 1makA9 PRO 64 HB3 0.09 0.05 0.16 -0.04 2.02 2.28 1makA9 PRO 64 HG2 0.36 -0.02 0.08 -0.04 2.03 2.41 1makA9 PRO 64 HG3 0.15 0.07 0.13 -0.04 2.03 2.34 1makA9 PRO 64 HD2 0.22 0.04 0.23 -0.04 3.68 4.13 1makA9 PRO 64 HD3 0.13 0.42 0.38 -0.04 3.65 4.54 1makA9 ASP 65 H 0.05 0.14 0.19 -0.55 8.40 8.24 1makA9 ASP 65 HA 0.05 0.19 0.40 -0.75 4.63 4.51 1makA9 ASP 65 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 1makA9 ASP 65 HB3 0.02 0.03 0.16 -0.04 2.70 2.86 1makA9 ARG 66 H -0.00 -0.02 -0.61 -0.55 8.46 7.27 1makA9 ARG 66 HA -0.18 -0.03 0.32 -0.75 4.34 3.70 1makA9 ARG 66 HB2 -0.22 0.04 -0.03 -0.04 1.90 1.66 1makA9 ARG 66 HB3 -0.55 -0.03 0.04 -0.04 1.80 1.23 1makA9 ARG 66 HG2 -0.13 -0.04 0.08 -0.04 1.67 1.54 1makA9 ARG 66 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.57 1makA9 ARG 66 HD2 -0.03 0.00 0.03 -0.04 3.22 3.18 1makA9 ARG 66 HD3 -0.15 0.04 0.06 -0.04 3.22 3.13 1makA9 PHE 67 H 0.08 0.33 -0.91 -0.55 8.34 7.28 1makA9 PHE 67 HA -0.07 0.18 0.96 -0.75 4.62 4.93 1makA9 PHE 67 HB2 0.00 0.12 0.03 -0.04 3.15 3.25 1makA9 PHE 67 HB3 -0.05 -0.08 -0.13 -0.04 3.06 2.76 1makA9 PHE 67 HD2 -0.00 0.08 -0.11 -0.04 7.28 7.21 1makA9 PHE 67 HE2 0.13 0.00 -0.10 -0.04 7.38 7.37 1makA9 PHE 67 HZ 0.12 -0.03 -0.12 -0.04 7.32 7.26 1makA9 SER 68 H -0.05 0.61 0.24 -0.55 8.46 8.71 1makA9 SER 68 HA -0.02 0.09 0.88 -0.75 4.49 4.69 1makA9 SER 68 HB2 -0.05 0.03 -0.16 -0.04 3.95 3.73 1makA9 SER 68 HB3 -0.06 -0.04 0.07 -0.04 3.93 3.85 1makA9 GLY 69 H -0.06 0.11 0.16 -0.55 8.43 8.09 1makA9 GLY 69 HA2 -0.16 0.26 1.13 -0.51 4.01 4.73 1makA9 GLY 69 HA3 -0.15 0.00 0.39 -0.51 4.01 3.74 1makA9 SER 70 H 0.08 0.33 0.34 -0.55 8.46 8.66 1makA9 SER 70 HA 0.08 0.11 0.43 -0.75 4.49 4.35 1makA9 SER 70 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 1makA9 SER 70 HB3 0.00 0.09 -0.27 -0.04 3.93 3.71 1makA9 GLY 71 H 0.04 0.22 0.13 -0.55 8.43 8.27 1makA9 GLY 71 HA2 -0.19 -0.03 0.41 -0.51 4.01 3.69 1makA9 GLY 71 HA3 -0.22 0.15 0.61 -0.51 4.01 4.04 1makA9 SER 72 H -0.36 0.15 0.19 -0.55 8.46 7.90 1makA9 SER 72 HA -0.06 0.22 0.79 -0.75 4.49 4.69 1makA9 SER 72 HB2 -0.14 -0.18 0.25 -0.04 3.95 3.84 1makA9 SER 72 HB3 -0.06 0.06 0.06 -0.04 3.93 3.94 1makA9 GLY 73 H -0.22 -0.10 0.19 -0.55 8.43 7.75 1makA9 GLY 73 HA2 0.12 0.24 0.72 -0.51 4.01 4.58 1makA9 GLY 73 HA3 0.02 0.05 0.27 -0.51 4.01 3.85 1makA9 THR 74 H -0.11 0.06 0.17 -0.55 8.28 7.85 1makA9 THR 74 HA 0.15 0.27 0.79 -0.75 4.39 4.85 1makA9 THR 74 HB 0.03 0.32 0.11 -0.04 4.32 4.74 1makA9 THR 74 HG23 0.03 -0.01 -0.44 -0.04 1.22 0.76 1makA9 ASP 75 H -0.58 -0.08 -0.07 -0.55 8.40 7.12 1makA9 ASP 75 HA -0.10 0.27 0.98 -0.75 4.63 5.03 1makA9 ASP 75 HB2 -0.13 0.01 -0.09 -0.04 2.71 2.46 1makA9 ASP 75 HB3 -0.23 -0.16 0.12 -0.04 2.70 2.39 1makA9 PHE 76 H 0.11 0.60 0.25 -0.55 8.34 8.75 1makA9 PHE 76 HA 0.14 0.29 0.99 -0.75 4.62 5.28 1makA9 PHE 76 HB2 0.11 0.06 0.02 -0.04 3.15 3.30 1makA9 PHE 76 HB3 0.31 -0.00 -0.04 -0.04 3.06 3.29 1makA9 PHE 76 HD2 0.07 0.11 -0.30 -0.04 7.28 7.12 1makA9 PHE 76 HE2 0.03 0.08 -0.33 -0.04 7.38 7.12 1makA9 PHE 76 HZ 0.03 0.05 -0.30 -0.04 7.32 7.06 1makA9 THR 77 H 0.25 0.42 0.25 -0.55 8.28 8.65 1makA9 THR 77 HA 0.42 0.37 1.05 -0.75 4.39 5.47 1makA9 THR 77 HB 0.05 -0.06 -0.04 -0.04 4.32 4.23 1makA9 THR 77 HG23 0.01 0.00 -0.46 -0.04 1.22 0.73 1makA9 LEU 78 H -0.16 0.69 0.25 -0.55 8.37 8.60 1makA9 LEU 78 HA -0.62 0.13 0.84 -0.75 4.35 3.94 1makA9 LEU 78 HB2 -3.60 0.00 0.02 -0.04 1.64 -1.98 1makA9 LEU 78 HB3 -0.93 -0.06 0.18 -0.04 1.64 0.78 1makA9 LEU 78 HG -0.60 0.03 -0.13 -0.04 1.64 0.89 1makA9 LEU 78 HD13 -0.44 -0.01 -0.08 -0.04 0.93 0.35 1makA9 LEU 78 HD23 -0.22 0.00 -0.34 -0.04 0.89 0.30 1makA9 LYS 79 H -0.22 0.64 0.32 -0.55 8.42 8.60 1makA9 LYS 79 HA -0.15 0.28 0.92 -0.75 4.32 4.61 1makA9 LYS 79 HB2 -0.10 0.03 0.14 -0.04 1.87 1.90 1makA9 LYS 79 HB3 -0.09 0.04 0.08 -0.04 1.79 1.77 1makA9 LYS 79 HG2 -0.09 -0.03 -0.21 -0.04 1.46 1.09 1makA9 LYS 79 HG3 -0.09 0.07 -0.12 -0.04 1.46 1.28 1makA9 LYS 79 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.49 1makA9 LYS 79 HD3 -0.06 -0.00 -0.04 -0.04 1.68 1.54 1makA9 LYS 79 HE2 -0.05 0.07 -0.05 -0.04 2.99 2.92 1makA9 LYS 79 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.77 1makA9 ILE 80 H -0.15 0.43 0.29 -0.55 8.25 8.27 1makA9 ILE 80 HA -0.26 0.40 1.07 -0.75 4.18 4.64 1makA9 ILE 80 HB -0.17 -0.09 0.05 -0.04 1.89 1.63 1makA9 ILE 80 HG12 -0.27 0.09 -0.16 -0.04 1.49 1.11 1makA9 ILE 80 HG13 -0.18 -0.06 -0.44 -0.04 1.21 0.49 1makA9 ILE 80 HG23 -0.39 -0.01 -0.20 -0.04 0.93 0.29 1makA9 ILE 80 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.65 1makA9 SER 81 H -0.21 0.39 0.19 -0.55 8.46 8.28 1makA9 SER 81 HA -0.09 0.09 0.49 -0.75 4.49 4.23 1makA9 SER 81 HB2 -0.12 -0.09 0.19 -0.04 3.95 3.88 1makA9 SER 81 HB3 -0.08 0.01 -0.01 -0.04 3.93 3.81 1makA9 ARG 82 H -0.14 0.08 0.02 -0.55 8.46 7.87 1makA9 ARG 82 HA -0.06 0.31 0.86 -0.75 4.34 4.69 1makA9 ARG 82 HB2 -0.05 -0.01 -0.07 -0.04 1.90 1.74 1makA9 ARG 82 HB3 -0.05 0.07 -0.08 -0.04 1.80 1.70 1makA9 ARG 82 HG2 -0.08 -0.07 -0.01 -0.04 1.67 1.47 1makA9 ARG 82 HG3 -0.08 -0.04 0.14 -0.04 1.67 1.65 1makA9 ARG 82 HD2 -0.04 -0.02 -0.00 -0.04 3.22 3.11 1makA9 ARG 82 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 1makA9 VAL 83 H -0.06 0.84 0.20 -0.55 8.24 8.67 1makA9 VAL 83 HA -0.05 -0.04 0.42 -0.75 4.13 3.72 1makA9 VAL 83 HB -0.02 -0.11 0.19 -0.04 2.12 2.14 1makA9 VAL 83 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.73 1makA9 VAL 83 HG23 -0.06 0.04 -0.18 -0.04 0.95 0.71 1makA9 GLU 84 H 0.00 0.07 0.18 -0.55 8.60 8.31 1makA9 GLU 84 HA 0.01 0.23 0.65 -0.75 4.29 4.42 1makA9 GLU 84 HB2 0.04 -0.19 0.19 -0.04 2.09 2.09 1makA9 GLU 84 HB3 0.02 0.02 0.19 -0.04 1.99 2.18 1makA9 GLU 84 HG2 -0.02 0.11 -0.19 -0.04 2.34 2.20 1makA9 GLU 84 HG3 -0.01 0.03 0.13 -0.04 2.34 2.45 1makA9 ALA 85 H 0.03 0.14 0.17 -0.55 8.40 8.19 1makA9 ALA 85 HA 0.04 0.21 0.64 -0.75 4.34 4.47 1makA9 ALA 85 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1makA9 GLU 86 H 0.06 -0.01 0.05 -0.55 8.60 8.15 1makA9 GLU 86 HA 0.06 0.18 0.51 -0.75 4.29 4.29 1makA9 GLU 86 HB2 0.10 0.09 -0.06 -0.04 2.09 2.18 1makA9 GLU 86 HB3 0.06 0.03 0.08 -0.04 1.99 2.12 1makA9 GLU 86 HG2 0.08 -0.24 0.12 -0.04 2.34 2.26 1makA9 GLU 86 HG3 0.10 0.09 0.02 -0.04 2.34 2.51 1makA9 ASP 87 H 0.11 -0.10 -0.32 -0.55 8.40 7.54 1makA9 ASP 87 HA 0.31 0.08 0.22 -0.75 4.63 4.49 1makA9 ASP 87 HB2 0.11 0.09 -0.15 -0.04 2.71 2.71 1makA9 ASP 87 HB3 0.22 0.05 -0.03 -0.04 2.70 2.89 1makA9 LEU 88 H 0.10 -0.02 -1.05 -0.55 8.37 6.85 1makA9 LEU 88 HA 0.12 0.13 0.42 -0.75 4.35 4.28 1makA9 LEU 88 HB2 0.06 0.08 0.04 -0.04 1.64 1.77 1makA9 LEU 88 HB3 0.06 -0.04 0.09 -0.04 1.64 1.71 1makA9 LEU 88 HG 0.06 -0.07 -0.06 -0.04 1.64 1.53 1makA9 LEU 88 HD13 0.04 -0.02 0.08 -0.04 0.93 0.98 1makA9 LEU 88 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 1makA9 GLY 89 H 0.10 0.44 0.27 -0.55 8.43 8.70 1makA9 GLY 89 HA2 0.05 -0.06 0.27 -0.51 4.01 3.76 1makA9 GLY 89 HA3 0.03 0.20 0.71 -0.51 4.01 4.45 1makA9 ILE 90 H 0.04 0.46 0.22 -0.55 8.25 8.41 1makA9 ILE 90 HA 0.01 0.28 1.00 -0.75 4.18 4.71 1makA9 ILE 90 HB 0.26 0.02 0.10 -0.04 1.89 2.23 1makA9 ILE 90 HG12 0.05 -0.00 -0.20 -0.04 1.49 1.29 1makA9 ILE 90 HG13 0.08 -0.09 -0.12 -0.04 1.21 1.03 1makA9 ILE 90 HG23 -0.27 0.03 -0.26 -0.04 0.93 0.39 1makA9 ILE 90 HD13 0.14 0.00 -0.04 -0.04 0.88 0.94 1makA9 TYR 91 H 0.07 0.53 0.26 -0.55 8.29 8.60 1makA9 TYR 91 HA 0.14 0.16 0.85 -0.75 4.56 4.96 1makA9 TYR 91 HB2 0.04 0.03 0.17 -0.04 3.06 3.26 1makA9 TYR 91 HB3 0.27 -0.01 0.03 -0.04 2.98 3.23 1makA9 TYR 91 HD2 0.16 0.02 -0.08 -0.04 7.15 7.21 1makA9 TYR 91 HE2 0.08 0.14 -0.10 -0.04 6.85 6.93 1makA9 PHE 92 H 0.44 0.45 0.42 -0.55 8.34 9.09 1makA9 PHE 92 HA 0.04 0.06 0.82 -0.75 4.62 4.79 1makA9 PHE 92 HB2 0.21 0.02 0.02 -0.04 3.15 3.37 1makA9 PHE 92 HB3 0.08 0.02 0.10 -0.04 3.06 3.21 1makA9 PHE 92 HD2 -0.03 0.13 -0.28 -0.04 7.28 7.06 1makA9 PHE 92 HE2 0.01 0.14 -0.20 -0.04 7.38 7.29 1makA9 PHE 92 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 1makA9 CYS 93 H 0.02 0.42 0.27 -0.55 8.50 8.66 1makA9 CYS 93 HA -0.34 0.11 0.82 -0.75 4.58 4.42 1makA9 CYS 93 HB2 -1.39 0.07 0.05 -0.04 2.97 1.65 1makA9 CYS 93 HB3 -1.70 0.00 -0.27 -0.04 2.97 0.96 1makA9 SER 94 H -0.23 0.70 0.34 -0.55 8.46 8.72 1makA9 SER 94 HA -0.06 0.13 0.79 -0.75 4.49 4.60 1makA9 SER 94 HB2 0.12 0.03 -0.06 -0.04 3.95 3.99 1makA9 SER 94 HB3 0.12 -0.06 0.16 -0.04 3.93 4.12 1makA9 GLN 95 H 0.01 0.07 0.26 -0.55 8.47 8.27 1makA9 GLN 95 HA -0.06 0.23 1.11 -0.75 4.36 4.88 1makA9 GLN 95 HB2 0.03 0.06 0.20 -0.04 2.15 2.40 1makA9 GLN 95 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1makA9 GLN 95 HG2 0.05 -0.12 0.21 -0.04 2.40 2.50 1makA9 GLN 95 HG3 0.11 -0.21 -0.13 -0.04 2.39 2.12 1makA9 GLN 95 HE21 0.01 -0.10 0.03 -0.04 6.97 6.88 1makA9 GLN 95 HE22 0.00 0.12 -0.08 -0.04 7.69 7.69 1makA9 THR 96 H 0.07 0.75 0.25 -0.55 8.28 8.80 1makA9 THR 96 HA 0.03 0.24 0.85 -0.75 4.39 4.75 1makA9 THR 96 HB 0.02 0.01 0.03 -0.04 4.32 4.33 1makA9 THR 96 HG23 0.01 0.01 -0.04 -0.04 1.22 1.17 1makA9 THR 97 H 0.10 0.04 0.05 -0.55 8.28 7.93 1makA9 THR 97 HA 0.06 0.15 0.66 -0.75 4.39 4.51 1makA9 THR 97 HB 0.14 -0.04 0.09 -0.04 4.32 4.47 1makA9 THR 97 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1makA9 HIS 98 H 0.11 0.00 -0.14 -0.55 8.41 7.85 1makA9 HIS 98 HA 0.03 0.18 0.88 -0.75 4.63 4.96 1makA9 HIS 98 HB2 0.02 -0.08 0.05 -0.04 3.26 3.21 1makA9 HIS 98 HB3 0.02 0.10 -0.08 -0.04 3.20 3.19 1makA9 HIS 98 HD2 0.01 0.04 -0.00 -0.04 6.97 6.97 1makA9 HIS 98 HE1 0.03 0.09 -0.12 -0.04 7.75 7.70 1makA9 VAL 99 H 0.06 0.17 0.07 -0.55 8.24 7.98 1makA9 VAL 99 HA 0.04 0.05 0.61 -0.75 4.13 4.07 1makA9 VAL 99 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 1makA9 VAL 99 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 1makA9 VAL 99 HG23 -0.01 0.00 -0.24 -0.04 0.95 0.66 1makA9 PRO 100 HA 0.01 0.02 0.37 -0.51 4.44 4.34 1makA9 PRO 100 HB2 0.02 0.19 -0.04 -0.04 2.28 2.41 1makA9 PRO 100 HB3 0.00 -0.03 0.11 -0.04 2.02 2.07 1makA9 PRO 100 HG2 0.02 0.05 0.06 -0.04 2.03 2.11 1makA9 PRO 100 HG3 0.01 -0.01 0.08 -0.04 2.03 2.06 1makA9 PRO 100 HD2 0.03 0.08 0.23 -0.04 3.68 3.97 1makA9 PRO 100 HD3 0.02 0.08 0.24 -0.04 3.65 3.95 1makA9 PRO 101 HA 0.06 0.17 0.54 -0.51 4.44 4.70 1makA9 PRO 101 HB2 0.05 -0.00 -0.09 -0.04 2.28 2.21 1makA9 PRO 101 HB3 0.04 0.10 0.17 -0.04 2.02 2.29 1makA9 PRO 101 HG2 -0.01 0.02 0.06 -0.04 2.03 2.07 1makA9 PRO 101 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1makA9 PRO 101 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1makA9 PRO 101 HD3 0.01 0.07 0.21 -0.04 3.65 3.90 1makA9 THR 102 H 0.07 0.02 0.25 -0.55 8.28 8.07 1makA9 THR 102 HA 0.06 0.16 0.61 -0.75 4.39 4.47 1makA9 THR 102 HB 0.01 0.09 0.06 -0.04 4.32 4.44 1makA9 THR 102 HG23 0.01 0.06 0.06 -0.04 1.22 1.32 1makA9 PHE 103 H 0.09 -0.14 0.17 -0.55 8.34 7.91 1makA9 PHE 103 HA -0.00 -0.00 0.42 -0.75 4.62 4.28 1makA9 PHE 103 HB2 -0.01 -0.08 -0.08 -0.04 3.15 2.94 1makA9 PHE 103 HB3 -0.03 0.28 -0.41 -0.04 3.06 2.87 1makA9 PHE 103 HD2 -0.03 0.05 -0.07 -0.04 7.28 7.18 1makA9 PHE 103 HE2 -0.23 -0.01 -0.07 -0.04 7.38 7.03 1makA9 PHE 103 HZ -0.33 -0.00 -0.07 -0.04 7.32 6.88 1makA9 GLY 104 H -1.14 0.16 0.19 -0.55 8.43 7.10 1makA9 GLY 104 HA2 -1.07 0.05 0.31 -0.51 4.01 2.79 1makA9 GLY 104 HA3 -0.39 0.16 0.80 -0.51 4.01 4.07 1makA9 GLY 105 H -0.12 0.14 0.21 -0.55 8.43 8.12 1makA9 GLY 105 HA2 -0.05 -0.00 0.37 -0.51 4.01 3.82 1makA9 GLY 105 HA3 -0.04 0.08 0.81 -0.51 4.01 4.35 1makA9 GLY 106 H -0.21 0.06 0.17 -0.55 8.43 7.89 1makA9 GLY 106 HA2 -1.24 0.13 0.28 -0.51 4.01 2.67 1makA9 GLY 106 HA3 -0.11 0.12 0.81 -0.51 4.01 4.32 1makA9 THR 107 H -0.29 0.37 0.25 -0.55 8.28 8.05 1makA9 THR 107 HA -0.04 0.28 0.60 -0.75 4.39 4.47 1makA9 THR 107 HB 0.07 -0.14 0.17 -0.04 4.32 4.38 1makA9 THR 107 HG23 0.01 -0.01 -0.31 -0.04 1.22 0.88 1makA9 LYS 108 H -0.01 0.83 0.44 -0.55 8.42 9.13 1makA9 LYS 108 HA 0.02 0.11 0.61 -0.75 4.32 4.30 1makA9 LYS 108 HB2 0.01 0.10 0.36 -0.04 1.87 2.30 1makA9 LYS 108 HB3 0.02 -0.10 0.07 -0.04 1.79 1.74 1makA9 LYS 108 HG2 0.02 0.00 -0.03 -0.04 1.46 1.42 1makA9 LYS 108 HG3 0.01 0.12 0.07 -0.04 1.46 1.62 1makA9 LYS 108 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1makA9 LYS 108 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.60 1makA9 LYS 108 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1makA9 LYS 108 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1makA9 LEU 109 H 0.09 0.78 0.40 -0.55 8.37 9.10 1makA9 LEU 109 HA 0.04 0.13 0.82 -0.75 4.35 4.60 1makA9 LEU 109 HB2 0.16 0.01 0.04 -0.04 1.64 1.81 1makA9 LEU 109 HB3 0.17 -0.05 0.26 -0.04 1.64 1.99 1makA9 LEU 109 HG 0.03 0.16 0.01 -0.04 1.64 1.80 1makA9 LEU 109 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1makA9 LEU 109 HD23 0.07 -0.01 -0.28 -0.04 0.89 0.63 1makA9 GLU 110 H 0.03 0.22 -0.09 -0.55 8.60 8.22 1makA9 GLU 110 HA 0.04 0.13 0.89 -0.75 4.29 4.60 1makA9 GLU 110 HB2 0.03 -0.02 -0.05 -0.04 2.09 2.01 1makA9 GLU 110 HB3 0.02 0.08 -0.14 -0.04 1.99 1.92 1makA9 GLU 110 HG2 0.04 0.03 -0.10 -0.04 2.34 2.27 1makA9 GLU 110 HG3 0.03 -0.00 -0.06 -0.04 2.34 2.26 1makA9 ILE 111 H 0.03 0.10 0.10 -0.55 8.25 7.93 1makA9 ILE 111 HA 0.02 0.17 0.49 -0.75 4.18 4.11 1makA9 ILE 111 HB 0.02 -0.04 0.04 -0.04 1.89 1.87 1makA9 ILE 111 HG12 0.02 0.04 -0.06 -0.04 1.49 1.46 1makA9 ILE 111 HG13 0.03 -0.05 0.11 -0.04 1.21 1.26 1makA9 ILE 111 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 1makA9 ILE 111 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 1makA9 LYS 112 H 0.01 0.64 0.34 -0.55 8.42 8.86 1makA9 LYS 112 HA 0.01 0.01 0.43 -0.75 4.32 4.01 1makA9 LYS 112 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.77 1makA9 LYS 112 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 1makA9 LYS 112 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1makA9 LYS 112 HG3 0.00 0.00 -0.05 -0.04 1.46 1.37 1makA9 LYS 112 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 1makA9 LYS 112 HD3 0.00 -0.03 -0.20 -0.04 1.68 1.41 1makA9 LYS 112 HE2 0.00 -0.18 -0.35 -0.04 2.99 2.43 1makA9 LYS 112 HE3 0.01 0.18 -0.26 -0.04 2.99 2.88 1makA9 ARG 113 H 0.01 0.20 0.14 -0.55 8.46 8.25 1makA9 ARG 113 HA 0.01 0.22 0.66 -0.75 4.34 4.48 1makA9 ARG 113 HB2 0.01 0.09 -0.01 -0.04 1.90 1.95 1makA9 ARG 113 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 1makA9 ARG 113 HG2 0.01 -0.02 0.01 -0.04 1.67 1.62 1makA9 ARG 113 HG3 0.01 0.09 -0.27 -0.04 1.67 1.45 1makA9 ARG 113 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1makA9 ARG 113 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15