============================================================================= 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 0.258 4.340 11.744 -99.200 -91.000 TYR 37 0.840 3.361 1.060 11.814 -99.200 -91.000 TRP 40 1.040 15.572 -4.353 8.560 -99.200 -91.000 TRP6 40 1.020 16.780 -4.437 6.575 -99.200 -91.000 TYR 41 0.840 11.550 -13.394 5.582 -99.200 -91.000 TYR 54 0.840 9.547 -5.952 16.873 -99.200 -91.000 PHE 60 1.000 9.363 -12.081 17.219 -99.200 -91.000 PHE 67 1.000 21.569 -11.221 12.294 -99.200 -91.000 PHE 76 1.000 13.348 2.626 6.967 -99.200 -91.000 TYR 91 0.840 19.973 -11.186 6.256 -99.200 -91.000 PHE 92 1.000 14.337 -12.043 0.185 -99.200 -91.000 HIS 98 0.900 2.157 3.723 2.647 -99.200 -91.000 PHE 103 1.000 6.362 -8.949 2.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1makA15 ASP 1 HA -0.07 -0.08 0.12 -0.75 4.63 3.85 1makA15 ASP 1 HB2 -0.03 0.11 -0.10 -0.04 2.71 2.66 1makA15 ASP 1 HB3 -0.03 -0.07 0.00 -0.04 2.70 2.56 1makA15 VAL 2 H -0.18 0.05 0.04 -0.55 8.24 7.60 1makA15 VAL 2 HA -0.12 0.02 0.47 -0.75 4.13 3.74 1makA15 VAL 2 HB -0.14 -0.00 0.04 -0.04 2.12 1.99 1makA15 VAL 2 HG13 -0.05 0.05 0.08 -0.04 0.97 1.00 1makA15 VAL 2 HG23 -0.76 0.01 0.00 -0.04 0.95 0.17 1makA15 VAL 3 H -0.04 -0.05 0.24 -0.55 8.24 7.84 1makA15 VAL 3 HA -0.01 0.27 0.74 -0.75 4.13 4.37 1makA15 VAL 3 HB -0.00 -0.14 0.06 -0.04 2.12 1.99 1makA15 VAL 3 HG13 0.00 0.02 0.01 -0.04 0.97 0.97 1makA15 VAL 3 HG23 -0.02 0.05 0.02 -0.04 0.95 0.95 1makA15 MET 4 H 0.01 0.22 0.10 -0.55 8.47 8.25 1makA15 MET 4 HA 0.02 0.22 0.88 -0.75 4.52 4.88 1makA15 MET 4 HB2 -0.00 0.01 -0.09 -0.04 2.15 2.03 1makA15 MET 4 HB3 -0.00 0.02 -0.13 -0.04 2.03 1.88 1makA15 MET 4 HG2 -0.02 0.08 -0.20 -0.04 2.63 2.46 1makA15 MET 4 HG3 -0.07 -0.13 -0.14 -0.04 2.56 2.18 1makA15 MET 4 HE3 -0.11 -0.04 -0.23 -0.04 2.10 1.68 1makA15 THR 5 H 0.03 0.57 0.21 -0.55 8.28 8.54 1makA15 THR 5 HA 0.03 0.13 0.81 -0.75 4.39 4.61 1makA15 THR 5 HB 0.04 -0.08 0.05 -0.04 4.32 4.28 1makA15 THR 5 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 1makA15 GLN 6 H 0.04 0.19 0.19 -0.55 8.47 8.34 1makA15 GLN 6 HA 0.06 0.30 1.07 -0.75 4.36 5.04 1makA15 GLN 6 HB2 0.06 -0.03 0.11 -0.04 2.15 2.25 1makA15 GLN 6 HB3 0.05 -0.04 0.00 -0.04 2.02 2.00 1makA15 GLN 6 HG2 0.03 0.16 -0.10 -0.04 2.40 2.45 1makA15 GLN 6 HG3 0.06 0.03 -0.19 -0.04 2.39 2.25 1makA15 GLN 6 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.97 1makA15 GLN 6 HE22 0.08 0.12 0.04 -0.04 7.69 7.89 1makA15 THR 7 H 0.08 0.77 0.33 -0.55 8.28 8.92 1makA15 THR 7 HA 0.03 0.03 0.40 -0.75 4.39 4.10 1makA15 THR 7 HB 0.03 0.03 -0.07 -0.04 4.32 4.27 1makA15 THR 7 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1makA15 PRO 8 HA 0.02 0.06 0.40 -0.51 4.44 4.41 1makA15 PRO 8 HB2 0.00 0.10 0.06 -0.04 2.28 2.41 1makA15 PRO 8 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 1makA15 PRO 8 HG2 -0.01 0.09 -0.03 -0.04 2.03 2.04 1makA15 PRO 8 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 1makA15 PRO 8 HD2 0.01 0.03 0.27 -0.04 3.68 3.95 1makA15 PRO 8 HD3 0.02 0.19 0.35 -0.04 3.65 4.17 1makA15 LEU 9 H 0.01 0.11 0.20 -0.55 8.37 8.14 1makA15 LEU 9 HA 0.01 0.16 0.57 -0.75 4.35 4.34 1makA15 LEU 9 HB2 0.01 -0.06 0.24 -0.04 1.64 1.79 1makA15 LEU 9 HB3 0.01 0.04 0.06 -0.04 1.64 1.70 1makA15 LEU 9 HG 0.02 -0.00 0.07 -0.04 1.64 1.69 1makA15 LEU 9 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1makA15 LEU 9 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 1makA15 SER 10 H 0.00 0.04 0.13 -0.55 8.46 8.09 1makA15 SER 10 HA -0.00 0.22 1.00 -0.75 4.49 4.96 1makA15 SER 10 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 1makA15 SER 10 HB3 0.00 0.02 0.01 -0.04 3.93 3.93 1makA15 LEU 11 H -0.00 0.37 0.13 -0.55 8.37 8.32 1makA15 LEU 11 HA -0.01 0.17 0.85 -0.75 4.35 4.60 1makA15 LEU 11 HB2 -0.03 0.00 -0.20 -0.04 1.64 1.38 1makA15 LEU 11 HB3 -0.03 -0.03 0.20 -0.04 1.64 1.74 1makA15 LEU 11 HG -0.03 0.05 -0.11 -0.04 1.64 1.51 1makA15 LEU 11 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1makA15 LEU 11 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.72 1makA15 PRO 12 HA -0.00 0.25 0.54 -0.51 4.44 4.71 1makA15 PRO 12 HB2 -0.00 0.02 0.10 -0.04 2.28 2.35 1makA15 PRO 12 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1makA15 PRO 12 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 1makA15 PRO 12 HG3 -0.00 0.01 0.03 -0.04 2.03 2.03 1makA15 PRO 12 HD2 -0.01 0.15 0.09 -0.04 3.68 3.87 1makA15 PRO 12 HD3 -0.00 0.02 -0.34 -0.04 3.65 3.29 1makA15 VAL 13 H -0.01 0.32 0.34 -0.55 8.24 8.34 1makA15 VAL 13 HA -0.01 0.18 0.78 -0.75 4.13 4.32 1makA15 VAL 13 HB -0.03 -0.08 0.08 -0.04 2.12 2.06 1makA15 VAL 13 HG13 -0.03 0.12 -0.36 -0.04 0.97 0.67 1makA15 VAL 13 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 1makA15 SER 14 H -0.02 0.14 0.10 -0.55 8.46 8.14 1makA15 SER 14 HA -0.01 0.19 0.83 -0.75 4.49 4.76 1makA15 SER 14 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.88 1makA15 SER 14 HB3 -0.01 0.08 -0.02 -0.04 3.93 3.94 1makA15 LEU 15 H -0.01 0.15 0.05 -0.55 8.37 8.02 1makA15 LEU 15 HA -0.01 0.31 0.67 -0.75 4.35 4.57 1makA15 LEU 15 HB2 -0.00 -0.01 0.22 -0.04 1.64 1.81 1makA15 LEU 15 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.71 1makA15 LEU 15 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 1makA15 LEU 15 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1makA15 LEU 15 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 1makA15 GLY 16 H -0.02 0.31 0.16 -0.55 8.43 8.33 1makA15 GLY 16 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1makA15 GLY 16 HA3 -0.02 0.14 0.74 -0.51 4.01 4.37 1makA15 ASP 17 H -0.04 0.07 0.28 -0.55 8.40 8.16 1makA15 ASP 17 HA -0.04 0.17 0.67 -0.75 4.63 4.67 1makA15 ASP 17 HB2 -0.03 -0.07 -0.28 -0.04 2.71 2.29 1makA15 ASP 17 HB3 -0.04 0.09 -0.02 -0.04 2.70 2.69 1makA15 GLN 18 H -0.05 0.10 0.21 -0.55 8.47 8.19 1makA15 GLN 18 HA -0.10 0.33 0.88 -0.75 4.36 4.72 1makA15 GLN 18 HB2 -0.06 -0.11 0.18 -0.04 2.15 2.13 1makA15 GLN 18 HB3 -0.07 0.08 0.09 -0.04 2.02 2.07 1makA15 GLN 18 HG2 -0.08 0.07 0.19 -0.04 2.40 2.54 1makA15 GLN 18 HG3 -0.06 -0.03 -0.01 -0.04 2.39 2.25 1makA15 GLN 18 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 1makA15 GLN 18 HE22 -0.04 0.01 0.00 -0.04 7.69 7.62 1makA15 ALA 19 H -0.13 0.36 0.29 -0.55 8.40 8.38 1makA15 ALA 19 HA -0.09 0.21 0.89 -0.75 4.34 4.59 1makA15 ALA 19 HB3 -0.15 0.01 0.01 -0.04 1.41 1.23 1makA15 SER 20 H -0.10 0.15 0.04 -0.55 8.46 8.00 1makA15 SER 20 HA -0.13 0.31 0.60 -0.75 4.49 4.52 1makA15 SER 20 HB2 -0.04 -0.01 -0.00 -0.04 3.95 3.86 1makA15 SER 20 HB3 -0.06 0.07 -0.09 -0.04 3.93 3.81 1makA15 ILE 21 H -0.18 0.38 0.21 -0.55 8.25 8.10 1makA15 ILE 21 HA 0.01 0.17 0.71 -0.75 4.18 4.31 1makA15 ILE 21 HB -0.06 -0.12 0.07 -0.04 1.89 1.74 1makA15 ILE 21 HG12 -0.13 0.07 -0.03 -0.04 1.49 1.35 1makA15 ILE 21 HG13 -0.25 -0.05 0.05 -0.04 1.21 0.91 1makA15 ILE 21 HG23 0.23 0.02 -0.03 -0.04 0.93 1.11 1makA15 ILE 21 HD13 -0.46 0.00 -0.05 -0.04 0.88 0.34 1makA15 SER 22 H 0.13 0.65 0.51 -0.55 8.46 9.21 1makA15 SER 22 HA 0.22 0.21 1.11 -0.75 4.49 5.27 1makA15 SER 22 HB2 0.08 -0.02 0.07 -0.04 3.95 4.03 1makA15 SER 22 HB3 0.09 -0.08 0.00 -0.04 3.93 3.90 1makA15 CYS 23 H 0.25 0.60 0.27 -0.55 8.50 9.07 1makA15 CYS 23 HA 0.09 0.29 0.89 -0.75 4.58 5.09 1makA15 CYS 23 HB2 -0.04 -0.00 -0.22 -0.04 2.97 2.67 1makA15 CYS 23 HB3 0.03 -0.03 -0.02 -0.04 2.97 2.90 1makA15 ARG 24 H 0.07 0.43 0.22 -0.55 8.46 8.64 1makA15 ARG 24 HA 0.12 0.15 0.91 -0.75 4.34 4.76 1makA15 ARG 24 HB2 0.04 -0.09 0.00 -0.04 1.90 1.81 1makA15 ARG 24 HB3 0.03 0.19 0.19 -0.04 1.80 2.16 1makA15 ARG 24 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.57 1makA15 ARG 24 HG3 0.06 -0.06 -0.14 -0.04 1.67 1.48 1makA15 ARG 24 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.12 1makA15 ARG 24 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1makA15 SER 25 H 0.08 0.51 0.25 -0.55 8.46 8.75 1makA15 SER 25 HA 0.05 0.19 0.92 -0.75 4.49 4.89 1makA15 SER 25 HB2 0.07 -0.01 0.13 -0.04 3.95 4.11 1makA15 SER 25 HB3 0.13 -0.01 -0.11 -0.04 3.93 3.89 1makA15 SER 26 H 0.01 0.26 0.15 -0.55 8.46 8.34 1makA15 SER 26 HA 0.01 0.07 0.44 -0.75 4.49 4.25 1makA15 SER 26 HB2 -0.02 -0.11 0.21 -0.04 3.95 3.99 1makA15 SER 26 HB3 -0.01 0.04 0.05 -0.04 3.93 3.98 1makA15 GLN 27 H 0.01 0.05 -0.05 -0.55 8.47 7.93 1makA15 GLN 27 HA 0.02 0.19 0.88 -0.75 4.36 4.69 1makA15 GLN 27 HB2 -0.03 -0.05 -0.03 -0.04 2.15 2.01 1makA15 GLN 27 HB3 0.03 0.05 -0.09 -0.04 2.02 1.97 1makA15 GLN 27 HG2 0.04 -0.02 0.10 -0.04 2.40 2.47 1makA15 GLN 27 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 1makA15 GLN 27 HE21 0.10 0.06 -0.05 -0.04 6.97 7.05 1makA15 GLN 27 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1makA15 SER 28 H 0.04 0.11 0.10 -0.55 8.46 8.17 1makA15 SER 28 HA 0.10 0.23 0.30 -0.75 4.49 4.37 1makA15 SER 28 HB2 0.07 -0.04 0.03 -0.04 3.95 3.96 1makA15 SER 28 HB3 0.04 -0.02 0.05 -0.04 3.93 3.97 1makA15 LEU 29 H 0.21 0.52 0.28 -0.55 8.37 8.83 1makA15 LEU 29 HA 0.09 0.14 0.59 -0.75 4.35 4.42 1makA15 LEU 29 HB2 0.13 -0.04 0.16 -0.04 1.64 1.85 1makA15 LEU 29 HB3 0.07 0.03 0.32 -0.04 1.64 2.02 1makA15 LEU 29 HG 0.17 0.14 0.12 -0.04 1.64 2.02 1makA15 LEU 29 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.79 1makA15 LEU 29 HD23 0.12 -0.03 -0.01 -0.04 0.89 0.93 1makA15 VAL 30 H 0.07 0.13 -0.80 -0.55 8.24 7.09 1makA15 VAL 30 HA 0.14 0.08 0.64 -0.75 4.13 4.24 1makA15 VAL 30 HB 0.04 0.02 -0.00 -0.04 2.12 2.14 1makA15 VAL 30 HG13 0.07 0.03 -0.08 -0.04 0.97 0.95 1makA15 VAL 30 HG23 0.09 -0.03 -0.06 -0.04 0.95 0.91 1makA15 HIS 31 H 0.17 0.49 0.32 -0.55 8.41 8.85 1makA15 HIS 31 HA -0.17 0.23 0.77 -0.75 4.63 4.71 1makA15 HIS 31 HB2 -0.11 0.19 0.11 -0.04 3.26 3.41 1makA15 HIS 31 HB3 0.00 -0.15 -0.02 -0.04 3.20 2.99 1makA15 HIS 31 HD2 -1.77 0.03 -0.02 -0.04 6.97 5.16 1makA15 HIS 31 HE1 -0.13 0.02 0.03 -0.04 7.75 7.63 1makA15 SER 32 H -0.04 0.21 0.11 -0.55 8.46 8.19 1makA15 SER 32 HA 0.02 0.10 0.45 -0.75 4.49 4.30 1makA15 SER 32 HB2 -0.05 0.03 0.15 -0.04 3.95 4.04 1makA15 SER 32 HB3 0.07 0.01 0.24 -0.04 3.93 4.21 1makA15 ASN 33 H 0.08 0.44 0.16 -0.55 8.53 8.66 1makA15 ASN 33 HA 0.05 0.09 0.44 -0.75 4.76 4.59 1makA15 ASN 33 HB2 0.05 0.01 -0.10 -0.04 2.88 2.79 1makA15 ASN 33 HB3 0.05 0.15 0.06 -0.04 2.79 3.01 1makA15 ASN 33 HD21 0.04 -0.01 -0.23 -0.04 7.03 6.78 1makA15 ASN 33 HD22 0.12 0.25 -0.50 -0.04 7.74 7.57 1makA15 GLY 34 H 0.09 0.05 0.19 -0.55 8.43 8.21 1makA15 GLY 34 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 1makA15 GLY 34 HA3 0.05 0.24 0.94 -0.51 4.01 4.74 1makA15 ASN 35 H 0.14 -0.03 0.20 -0.55 8.53 8.29 1makA15 ASN 35 HA 0.10 0.19 0.94 -0.75 4.76 5.24 1makA15 ASN 35 HB2 0.20 -0.08 0.04 -0.04 2.88 2.99 1makA15 ASN 35 HB3 0.12 0.12 -0.01 -0.04 2.79 2.99 1makA15 ASN 35 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 1makA15 ASN 35 HD22 0.04 0.00 -0.00 -0.04 7.74 7.74 1makA15 THR 36 H 0.11 0.13 0.15 -0.55 8.28 8.13 1makA15 THR 36 HA 0.21 0.05 0.60 -0.75 4.39 4.50 1makA15 THR 36 HB 0.12 0.06 0.02 -0.04 4.32 4.48 1makA15 THR 36 HG23 0.27 0.03 -0.05 -0.04 1.22 1.44 1makA15 TYR 37 H 0.22 0.40 0.20 -0.55 8.29 8.56 1makA15 TYR 37 HA -0.00 0.11 1.01 -0.75 4.56 4.92 1makA15 TYR 37 HB2 0.01 0.26 0.22 -0.04 3.06 3.51 1makA15 TYR 37 HB3 -0.03 -0.24 0.12 -0.04 2.98 2.79 1makA15 TYR 37 HD2 0.05 -0.02 -0.42 -0.04 7.15 6.73 1makA15 TYR 37 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.68 1makA15 LEU 38 H -0.13 0.60 0.12 -0.55 8.37 8.42 1makA15 LEU 38 HA -0.26 0.07 0.74 -0.75 4.35 4.15 1makA15 LEU 38 HB2 -0.69 0.02 -0.23 -0.04 1.64 0.70 1makA15 LEU 38 HB3 -0.55 0.03 -0.16 -0.04 1.64 0.91 1makA15 LEU 38 HG -0.59 0.11 -0.07 -0.04 1.64 1.06 1makA15 LEU 38 HD13 -1.03 -0.01 -0.20 -0.04 0.93 -0.36 1makA15 LEU 38 HD23 -0.69 -0.03 -0.42 -0.04 0.89 -0.29 1makA15 ASN 39 H -0.27 0.48 0.21 -0.55 8.53 8.40 1makA15 ASN 39 HA 0.02 0.13 0.73 -0.75 4.76 4.88 1makA15 ASN 39 HB2 0.06 0.23 0.12 -0.04 2.88 3.25 1makA15 ASN 39 HB3 0.01 -0.22 -0.03 -0.04 2.79 2.51 1makA15 ASN 39 HD21 0.02 0.12 -0.28 -0.04 7.03 6.84 1makA15 ASN 39 HD22 -0.12 -0.04 -0.18 -0.04 7.74 7.35 1makA15 TRP 40 H 0.31 0.58 0.20 -0.55 7.97 8.51 1makA15 TRP 40 HA 0.10 0.21 0.92 -0.75 4.62 5.10 1makA15 TRP 40 HB2 0.09 -0.12 0.09 -0.04 3.23 3.25 1makA15 TRP 40 HB3 0.14 0.02 -0.01 -0.04 3.23 3.33 1makA15 TRP 40 HD1 0.02 0.01 -0.33 -0.04 7.22 6.88 1makA15 TRP 40 HE1 0.08 0.04 -0.32 -0.04 10.20 9.97 1makA15 TRP 40 HE3 0.17 0.05 -0.04 -0.04 7.59 7.73 1makA15 TRP 40 HZ2 0.14 -0.02 -0.62 -0.04 7.44 6.90 1makA15 TRP 40 HZ3 0.09 -0.01 -0.23 -0.04 7.13 6.94 1makA15 TRP 40 HH2 0.07 0.02 -0.44 -0.04 7.19 6.80 1makA15 TYR 41 H 0.45 0.56 0.29 -0.55 8.29 9.04 1makA15 TYR 41 HA 0.10 -0.03 0.79 -0.75 4.56 4.66 1makA15 TYR 41 HB2 0.08 0.03 -0.07 -0.04 3.06 3.07 1makA15 TYR 41 HB3 0.16 -0.03 -0.17 -0.04 2.98 2.90 1makA15 TYR 41 HD2 0.08 0.11 0.01 -0.04 7.15 7.31 1makA15 TYR 41 HE2 -0.11 0.01 -0.06 -0.04 6.85 6.64 1makA15 LEU 42 H -0.03 0.23 0.18 -0.55 8.37 8.20 1makA15 LEU 42 HA -0.60 0.16 1.00 -0.75 4.35 4.15 1makA15 LEU 42 HB2 -1.26 -0.05 -0.07 -0.04 1.64 0.22 1makA15 LEU 42 HB3 -0.38 -0.02 0.02 -0.04 1.64 1.21 1makA15 LEU 42 HG -0.31 -0.01 -0.59 -0.04 1.64 0.69 1makA15 LEU 42 HD13 -0.66 0.06 -0.24 -0.04 0.93 0.04 1makA15 LEU 42 HD23 -0.24 0.02 -0.20 -0.04 0.89 0.43 1makA15 GLN 43 H -0.30 0.58 0.27 -0.55 8.47 8.46 1makA15 GLN 43 HA -0.05 0.17 0.92 -0.75 4.36 4.64 1makA15 GLN 43 HB2 -0.24 -0.02 -0.13 -0.04 2.15 1.72 1makA15 GLN 43 HB3 0.10 -0.00 0.05 -0.04 2.02 2.12 1makA15 GLN 43 HG2 0.04 0.11 -0.11 -0.04 2.40 2.40 1makA15 GLN 43 HG3 0.14 0.01 0.02 -0.04 2.39 2.52 1makA15 GLN 43 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1makA15 GLN 43 HE22 0.04 0.03 -0.03 -0.04 7.69 7.68 1makA15 LYS 44 H 0.00 0.21 0.09 -0.55 8.42 8.17 1makA15 LYS 44 HA -0.00 0.15 0.94 -0.75 4.32 4.65 1makA15 LYS 44 HB2 -0.02 0.01 -0.09 -0.04 1.87 1.74 1makA15 LYS 44 HB3 0.00 0.07 -0.10 -0.04 1.79 1.73 1makA15 LYS 44 HG2 0.01 -0.22 0.18 -0.04 1.46 1.39 1makA15 LYS 44 HG3 -0.00 0.22 0.07 -0.04 1.46 1.70 1makA15 LYS 44 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1makA15 LYS 44 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 1makA15 LYS 44 HE2 0.03 0.24 0.09 -0.04 2.99 3.30 1makA15 LYS 44 HE3 0.02 -0.09 0.04 -0.04 2.99 2.92 1makA15 ALA 45 H 0.01 0.13 0.12 -0.55 8.40 8.12 1makA15 ALA 45 HA 0.02 0.03 0.47 -0.75 4.34 4.10 1makA15 ALA 45 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1makA15 GLY 46 H 0.01 0.10 0.17 -0.55 8.43 8.17 1makA15 GLY 46 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1makA15 GLY 46 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 1makA15 GLN 47 H 0.01 0.17 -0.23 -0.55 8.47 7.88 1makA15 GLN 47 HA 0.01 0.14 0.87 -0.75 4.36 4.62 1makA15 GLN 47 HB2 0.01 0.10 -0.37 -0.04 2.15 1.84 1makA15 GLN 47 HB3 0.02 -0.03 -0.14 -0.04 2.02 1.83 1makA15 GLN 47 HG2 0.01 -0.06 0.10 -0.04 2.40 2.41 1makA15 GLN 47 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 1makA15 GLN 47 HE21 0.01 0.17 -0.08 -0.04 6.97 7.04 1makA15 GLN 47 HE22 -0.01 -0.01 -0.10 -0.04 7.69 7.53 1makA15 SER 48 H 0.01 0.08 0.11 -0.55 8.46 8.12 1makA15 SER 48 HA -0.00 0.08 0.52 -0.75 4.49 4.34 1makA15 SER 48 HB2 0.01 0.07 0.01 -0.04 3.95 3.99 1makA15 SER 48 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.00 1makA15 PRO 49 HA 0.03 0.08 0.39 -0.51 4.44 4.43 1makA15 PRO 49 HB2 -0.09 0.00 -0.08 -0.04 2.28 2.07 1makA15 PRO 49 HB3 -0.12 0.02 0.08 -0.04 2.02 1.96 1makA15 PRO 49 HG2 -0.05 0.01 0.06 -0.04 2.03 2.01 1makA15 PRO 49 HG3 -0.06 0.04 0.08 -0.04 2.03 2.04 1makA15 PRO 49 HD2 -0.02 0.06 0.21 -0.04 3.68 3.90 1makA15 PRO 49 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 1makA15 LYS 50 H 0.07 0.20 0.15 -0.55 8.42 8.29 1makA15 LYS 50 HA -0.04 0.03 0.55 -0.75 4.32 4.11 1makA15 LYS 50 HB2 0.04 0.08 -0.29 -0.04 1.87 1.66 1makA15 LYS 50 HB3 0.03 -0.03 -0.13 -0.04 1.79 1.61 1makA15 LYS 50 HG2 0.04 -0.00 -0.02 -0.04 1.46 1.43 1makA15 LYS 50 HG3 0.02 0.05 0.18 -0.04 1.46 1.67 1makA15 LYS 50 HD2 0.02 0.11 -0.19 -0.04 1.69 1.59 1makA15 LYS 50 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 1makA15 LYS 50 HE2 0.03 0.01 0.00 -0.04 2.99 3.00 1makA15 LYS 50 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1makA15 LEU 51 H -0.14 0.17 0.11 -0.55 8.37 7.96 1makA15 LEU 51 HA 0.07 0.15 0.90 -0.75 4.35 4.71 1makA15 LEU 51 HB2 -0.23 0.01 -0.02 -0.04 1.64 1.35 1makA15 LEU 51 HB3 -0.61 -0.02 0.07 -0.04 1.64 1.04 1makA15 LEU 51 HG 0.04 0.00 -0.70 -0.04 1.64 0.94 1makA15 LEU 51 HD13 0.11 -0.05 0.02 -0.04 0.93 0.97 1makA15 LEU 51 HD23 -0.32 -0.02 -0.18 -0.04 0.89 0.33 1makA15 LEU 52 H 0.15 0.31 0.16 -0.55 8.37 8.45 1makA15 LEU 52 HA 0.07 0.18 0.77 -0.75 4.35 4.62 1makA15 LEU 52 HB2 0.07 -0.05 -0.03 -0.04 1.64 1.59 1makA15 LEU 52 HB3 0.10 -0.00 -0.05 -0.04 1.64 1.64 1makA15 LEU 52 HG -0.22 0.02 -0.03 -0.04 1.64 1.37 1makA15 LEU 52 HD13 -0.27 0.02 -0.17 -0.04 0.93 0.48 1makA15 LEU 52 HD23 -0.65 -0.01 -0.13 -0.04 0.89 0.06 1makA15 ILE 53 H 0.26 0.16 0.16 -0.55 8.25 8.28 1makA15 ILE 53 HA 0.17 0.33 0.89 -0.75 4.18 4.82 1makA15 ILE 53 HB 0.41 -0.14 -0.06 -0.04 1.89 2.06 1makA15 ILE 53 HG12 0.11 -0.10 -0.68 -0.04 1.49 0.77 1makA15 ILE 53 HG13 -0.03 -0.05 -0.23 -0.04 1.21 0.85 1makA15 ILE 53 HG23 0.07 0.09 -0.37 -0.04 0.93 0.68 1makA15 ILE 53 HD13 0.03 0.09 -0.08 -0.04 0.88 0.87 1makA15 TYR 54 H -0.27 0.61 0.16 -0.55 8.29 8.25 1makA15 TYR 54 HA 0.03 0.09 0.84 -0.75 4.56 4.76 1makA15 TYR 54 HB2 -0.01 -0.04 0.01 -0.04 3.06 2.97 1makA15 TYR 54 HB3 0.03 0.04 -0.20 -0.04 2.98 2.81 1makA15 TYR 54 HD2 0.11 -0.04 -0.27 -0.04 7.15 6.91 1makA15 TYR 54 HE2 0.10 0.07 -0.38 -0.04 6.85 6.61 1makA15 LYS 55 H 0.03 0.09 -0.08 -0.55 8.42 7.91 1makA15 LYS 55 HA -0.18 -0.01 0.46 -0.75 4.32 3.83 1makA15 LYS 55 HB2 -0.04 0.04 -0.37 -0.04 1.87 1.45 1makA15 LYS 55 HB3 -0.09 -0.08 0.25 -0.04 1.79 1.83 1makA15 LYS 55 HG2 -0.30 0.10 0.14 -0.04 1.46 1.36 1makA15 LYS 55 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.37 1makA15 LYS 55 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1makA15 LYS 55 HD3 -0.05 -0.00 0.05 -0.04 1.68 1.64 1makA15 LYS 55 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1makA15 LYS 55 HE3 -0.14 0.00 -0.00 -0.04 2.99 2.81 1makA15 VAL 56 H -0.10 0.53 0.18 -0.55 8.24 8.29 1makA15 VAL 56 HA 0.05 0.09 0.30 -0.75 4.13 3.81 1makA15 VAL 56 HB 0.06 0.13 -0.23 -0.04 2.12 2.04 1makA15 VAL 56 HG13 0.02 -0.04 0.01 -0.04 0.97 0.91 1makA15 VAL 56 HG23 0.21 -0.01 -0.00 -0.04 0.95 1.11 1makA15 SER 57 H -0.08 -0.12 0.32 -0.55 8.46 8.04 1makA15 SER 57 HA 0.03 0.43 0.84 -0.75 4.49 5.04 1makA15 SER 57 HB2 -0.01 -0.11 0.08 -0.04 3.95 3.87 1makA15 SER 57 HB3 0.01 -0.02 0.16 -0.04 3.93 4.04 1makA15 ASN 58 H -0.22 -0.14 0.31 -0.55 8.53 7.94 1makA15 ASN 58 HA -0.12 0.00 0.52 -0.75 4.76 4.41 1makA15 ASN 58 HB2 -0.83 -0.01 0.26 -0.04 2.88 2.26 1makA15 ASN 58 HB3 -0.38 0.11 0.04 -0.04 2.79 2.52 1makA15 ASN 58 HD21 -0.12 -0.05 0.15 -0.04 7.03 6.97 1makA15 ASN 58 HD22 -0.02 0.03 0.08 -0.04 7.74 7.78 1makA15 ARG 59 H -0.02 0.04 0.32 -0.55 8.46 8.25 1makA15 ARG 59 HA 0.11 0.14 0.71 -0.75 4.34 4.55 1makA15 ARG 59 HB2 0.06 -0.12 0.20 -0.04 1.90 1.99 1makA15 ARG 59 HB3 0.11 0.13 0.12 -0.04 1.80 2.12 1makA15 ARG 59 HG2 0.10 0.02 0.10 -0.04 1.67 1.85 1makA15 ARG 59 HG3 0.04 0.01 0.18 -0.04 1.67 1.86 1makA15 ARG 59 HD2 0.08 0.01 -0.05 -0.04 3.22 3.22 1makA15 ARG 59 HD3 0.10 0.20 0.02 -0.04 3.22 3.50 1makA15 PHE 60 H 0.33 0.57 0.31 -0.55 8.34 8.99 1makA15 PHE 60 HA 0.25 0.08 0.63 -0.75 4.62 4.82 1makA15 PHE 60 HB2 0.22 -0.05 -0.19 -0.04 3.15 3.09 1makA15 PHE 60 HB3 0.09 0.20 -0.04 -0.04 3.06 3.27 1makA15 PHE 60 HD2 -0.14 0.14 -0.04 -0.04 7.28 7.20 1makA15 PHE 60 HE2 -0.12 0.01 0.02 -0.04 7.38 7.25 1makA15 PHE 60 HZ -0.07 -0.01 0.01 -0.04 7.32 7.22 1makA15 SER 61 H -1.64 0.09 0.13 -0.55 8.46 6.51 1makA15 SER 61 HA -0.14 0.02 0.46 -0.75 4.49 4.07 1makA15 SER 61 HB2 -0.50 0.00 0.15 -0.04 3.95 3.56 1makA15 SER 61 HB3 -0.34 0.01 0.16 -0.04 3.93 3.72 1makA15 GLY 62 H 0.01 0.15 0.20 -0.55 8.43 8.24 1makA15 GLY 62 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 1makA15 GLY 62 HA3 0.08 0.19 0.76 -0.51 4.01 4.53 1makA15 VAL 63 H 0.10 0.43 -0.14 -0.55 8.24 8.07 1makA15 VAL 63 HA 0.09 0.12 0.71 -0.75 4.13 4.29 1makA15 VAL 63 HB 0.14 0.01 0.24 -0.04 2.12 2.47 1makA15 VAL 63 HG13 0.09 0.03 -0.01 -0.04 0.97 1.04 1makA15 VAL 63 HG23 0.18 0.01 0.01 -0.04 0.95 1.11 1makA15 PRO 64 HA 0.08 0.07 0.41 -0.51 4.44 4.50 1makA15 PRO 64 HB2 0.12 -0.19 0.03 -0.04 2.28 2.19 1makA15 PRO 64 HB3 0.09 0.06 0.13 -0.04 2.02 2.25 1makA15 PRO 64 HG2 0.31 -0.02 0.08 -0.04 2.03 2.36 1makA15 PRO 64 HG3 0.14 0.08 0.10 -0.04 2.03 2.31 1makA15 PRO 64 HD2 0.22 0.06 0.25 -0.04 3.68 4.16 1makA15 PRO 64 HD3 0.11 0.56 0.42 -0.04 3.65 4.70 1makA15 ASP 65 H 0.05 0.14 0.18 -0.55 8.40 8.22 1makA15 ASP 65 HA 0.04 0.18 0.35 -0.75 4.63 4.45 1makA15 ASP 65 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 1makA15 ASP 65 HB3 -0.00 0.03 0.04 -0.04 2.70 2.72 1makA15 ARG 66 H 0.03 -0.03 -0.74 -0.55 8.46 7.16 1makA15 ARG 66 HA -0.14 0.02 0.39 -0.75 4.34 3.86 1makA15 ARG 66 HB2 -0.21 0.09 -0.03 -0.04 1.90 1.71 1makA15 ARG 66 HB3 -0.33 -0.11 0.11 -0.04 1.80 1.42 1makA15 ARG 66 HG2 -0.07 0.01 0.01 -0.04 1.67 1.59 1makA15 ARG 66 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.60 1makA15 ARG 66 HD2 -0.10 0.04 0.06 -0.04 3.22 3.18 1makA15 ARG 66 HD3 -0.06 0.00 0.04 -0.04 3.22 3.17 1makA15 PHE 67 H 0.13 0.48 -0.46 -0.55 8.34 7.94 1makA15 PHE 67 HA -0.07 0.11 0.85 -0.75 4.62 4.76 1makA15 PHE 67 HB2 0.02 0.12 0.08 -0.04 3.15 3.33 1makA15 PHE 67 HB3 -0.02 -0.04 -0.12 -0.04 3.06 2.84 1makA15 PHE 67 HD2 -0.00 0.03 -0.10 -0.04 7.28 7.17 1makA15 PHE 67 HE2 0.08 0.00 -0.08 -0.04 7.38 7.35 1makA15 PHE 67 HZ 0.12 -0.02 -0.05 -0.04 7.32 7.33 1makA15 SER 68 H -0.08 0.62 0.20 -0.55 8.46 8.66 1makA15 SER 68 HA -0.01 0.15 0.96 -0.75 4.49 4.84 1makA15 SER 68 HB2 -0.04 0.03 -0.03 -0.04 3.95 3.86 1makA15 SER 68 HB3 -0.07 0.03 0.21 -0.04 3.93 4.06 1makA15 GLY 69 H -0.03 0.28 0.17 -0.55 8.43 8.31 1makA15 GLY 69 HA2 -0.18 0.25 1.13 -0.51 4.01 4.70 1makA15 GLY 69 HA3 -0.21 -0.05 0.27 -0.51 4.01 3.51 1makA15 SER 70 H 0.10 0.43 0.36 -0.55 8.46 8.80 1makA15 SER 70 HA 0.18 0.32 0.58 -0.75 4.49 4.82 1makA15 SER 70 HB2 0.04 0.04 -0.26 -0.04 3.95 3.74 1makA15 SER 70 HB3 0.05 -0.04 -0.07 -0.04 3.93 3.84 1makA15 GLY 71 H 0.16 0.26 0.23 -0.55 8.43 8.54 1makA15 GLY 71 HA2 0.00 0.01 0.45 -0.51 4.01 3.96 1makA15 GLY 71 HA3 0.01 0.17 0.57 -0.51 4.01 4.25 1makA15 SER 72 H -0.29 0.33 0.21 -0.55 8.46 8.16 1makA15 SER 72 HA -0.02 0.20 0.72 -0.75 4.49 4.64 1makA15 SER 72 HB2 -0.07 0.09 0.12 -0.04 3.95 4.05 1makA15 SER 72 HB3 -0.16 -0.12 0.29 -0.04 3.93 3.90 1makA15 GLY 73 H -0.13 0.00 0.21 -0.55 8.43 7.97 1makA15 GLY 73 HA2 0.16 0.26 0.88 -0.51 4.01 4.80 1makA15 GLY 73 HA3 0.04 0.04 0.30 -0.51 4.01 3.88 1makA15 THR 74 H -0.15 -0.03 0.17 -0.55 8.28 7.72 1makA15 THR 74 HA 0.10 0.28 0.84 -0.75 4.39 4.85 1makA15 THR 74 HB 0.01 0.30 0.20 -0.04 4.32 4.78 1makA15 THR 74 HG23 0.03 -0.01 -0.52 -0.04 1.22 0.68 1makA15 ASP 75 H -0.75 0.01 -0.11 -0.55 8.40 6.99 1makA15 ASP 75 HA -0.16 0.21 0.84 -0.75 4.63 4.77 1makA15 ASP 75 HB2 -0.19 -0.17 0.01 -0.04 2.71 2.32 1makA15 ASP 75 HB3 -0.14 0.05 -0.03 -0.04 2.70 2.54 1makA15 PHE 76 H 0.11 0.55 0.21 -0.55 8.34 8.65 1makA15 PHE 76 HA 0.17 0.20 0.94 -0.75 4.62 5.17 1makA15 PHE 76 HB2 0.11 0.06 -0.04 -0.04 3.15 3.24 1makA15 PHE 76 HB3 0.35 0.03 -0.15 -0.04 3.06 3.25 1makA15 PHE 76 HD2 0.06 0.17 -0.27 -0.04 7.28 7.20 1makA15 PHE 76 HE2 0.03 0.09 -0.31 -0.04 7.38 7.15 1makA15 PHE 76 HZ 0.04 0.08 -0.26 -0.04 7.32 7.13 1makA15 THR 77 H 0.34 0.53 0.30 -0.55 8.28 8.90 1makA15 THR 77 HA 0.33 0.31 0.96 -0.75 4.39 5.24 1makA15 THR 77 HB 0.06 -0.04 0.04 -0.04 4.32 4.34 1makA15 THR 77 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.96 1makA15 LEU 78 H -0.22 0.46 0.16 -0.55 8.37 8.22 1makA15 LEU 78 HA -0.63 0.19 0.87 -0.75 4.35 4.03 1makA15 LEU 78 HB2 -2.14 -0.00 -0.02 -0.04 1.64 -0.56 1makA15 LEU 78 HB3 -0.60 -0.13 0.18 -0.04 1.64 1.05 1makA15 LEU 78 HG -0.46 0.13 -0.23 -0.04 1.64 1.04 1makA15 LEU 78 HD13 -1.19 -0.01 -0.16 -0.04 0.93 -0.47 1makA15 LEU 78 HD23 -0.16 -0.02 -0.15 -0.04 0.89 0.52 1makA15 LYS 79 H -0.19 0.62 0.35 -0.55 8.42 8.64 1makA15 LYS 79 HA -0.14 0.26 0.86 -0.75 4.32 4.54 1makA15 LYS 79 HB2 -0.09 0.07 0.22 -0.04 1.87 2.03 1makA15 LYS 79 HB3 -0.09 -0.02 0.02 -0.04 1.79 1.65 1makA15 LYS 79 HG2 -0.07 0.02 0.01 -0.04 1.46 1.38 1makA15 LYS 79 HG3 -0.08 -0.07 -0.14 -0.04 1.46 1.13 1makA15 LYS 79 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.62 1makA15 LYS 79 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1makA15 LYS 79 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.87 1makA15 LYS 79 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.85 1makA15 ILE 80 H -0.17 0.52 0.29 -0.55 8.25 8.34 1makA15 ILE 80 HA -0.32 0.36 1.06 -0.75 4.18 4.53 1makA15 ILE 80 HB -0.22 -0.16 0.09 -0.04 1.89 1.56 1makA15 ILE 80 HG12 -0.22 0.02 -0.20 -0.04 1.49 1.04 1makA15 ILE 80 HG13 -0.24 0.09 -0.22 -0.04 1.21 0.81 1makA15 ILE 80 HG23 -0.61 -0.04 -0.16 -0.04 0.93 0.08 1makA15 ILE 80 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 1makA15 SER 81 H -0.27 0.60 0.31 -0.55 8.46 8.55 1makA15 SER 81 HA -0.11 0.10 0.53 -0.75 4.49 4.25 1makA15 SER 81 HB2 -0.14 -0.14 0.23 -0.04 3.95 3.86 1makA15 SER 81 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.80 1makA15 ARG 82 H -0.18 0.08 0.04 -0.55 8.46 7.85 1makA15 ARG 82 HA -0.08 0.33 0.92 -0.75 4.34 4.76 1makA15 ARG 82 HB2 -0.06 -0.06 0.07 -0.04 1.90 1.80 1makA15 ARG 82 HB3 -0.05 0.04 -0.03 -0.04 1.80 1.72 1makA15 ARG 82 HG2 -0.07 0.09 -0.32 -0.04 1.67 1.34 1makA15 ARG 82 HG3 -0.09 -0.09 0.03 -0.04 1.67 1.47 1makA15 ARG 82 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 1makA15 ARG 82 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1makA15 VAL 83 H -0.08 0.74 0.18 -0.55 8.24 8.52 1makA15 VAL 83 HA -0.08 0.00 0.40 -0.75 4.13 3.70 1makA15 VAL 83 HB -0.04 -0.07 0.18 -0.04 2.12 2.15 1makA15 VAL 83 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 1makA15 VAL 83 HG23 -0.09 0.05 -0.16 -0.04 0.95 0.71 1makA15 GLU 84 H -0.00 0.13 0.30 -0.55 8.60 8.48 1makA15 GLU 84 HA 0.00 0.20 0.75 -0.75 4.29 4.49 1makA15 GLU 84 HB2 0.04 -0.05 0.15 -0.04 2.09 2.19 1makA15 GLU 84 HB3 0.03 -0.08 0.15 -0.04 1.99 2.05 1makA15 GLU 84 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.16 1makA15 GLU 84 HG3 -0.02 0.24 0.05 -0.04 2.34 2.56 1makA15 ALA 85 H 0.02 0.19 0.15 -0.55 8.40 8.22 1makA15 ALA 85 HA 0.03 0.10 0.33 -0.75 4.34 4.05 1makA15 ALA 85 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1makA15 GLU 86 H 0.05 -0.05 -0.44 -0.55 8.60 7.61 1makA15 GLU 86 HA 0.05 0.18 0.56 -0.75 4.29 4.32 1makA15 GLU 86 HB2 0.09 -0.08 0.04 -0.04 2.09 2.10 1makA15 GLU 86 HB3 0.08 0.08 -0.01 -0.04 1.99 2.10 1makA15 GLU 86 HG2 0.04 0.07 -0.01 -0.04 2.34 2.40 1makA15 GLU 86 HG3 0.04 -0.12 -0.00 -0.04 2.34 2.22 1makA15 ASP 87 H 0.12 -0.02 -0.17 -0.55 8.40 7.78 1makA15 ASP 87 HA 0.33 0.08 0.33 -0.75 4.63 4.61 1makA15 ASP 87 HB2 0.12 0.03 0.05 -0.04 2.71 2.86 1makA15 ASP 87 HB3 0.35 0.01 0.06 -0.04 2.70 3.08 1makA15 LEU 88 H 0.10 0.03 -0.97 -0.55 8.37 6.98 1makA15 LEU 88 HA 0.11 0.08 0.48 -0.75 4.35 4.27 1makA15 LEU 88 HB2 0.05 0.13 0.05 -0.04 1.64 1.83 1makA15 LEU 88 HB3 0.05 -0.01 0.11 -0.04 1.64 1.75 1makA15 LEU 88 HG 0.05 0.13 -0.08 -0.04 1.64 1.70 1makA15 LEU 88 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 1makA15 LEU 88 HD23 0.03 0.02 -0.20 -0.04 0.89 0.70 1makA15 GLY 89 H 0.09 0.38 0.29 -0.55 8.43 8.66 1makA15 GLY 89 HA2 0.03 -0.06 0.30 -0.51 4.01 3.78 1makA15 GLY 89 HA3 0.01 0.21 0.73 -0.51 4.01 4.45 1makA15 ILE 90 H -0.04 0.47 0.22 -0.55 8.25 8.35 1makA15 ILE 90 HA -0.05 0.28 1.00 -0.75 4.18 4.66 1makA15 ILE 90 HB 0.13 0.01 0.12 -0.04 1.89 2.10 1makA15 ILE 90 HG12 0.06 0.01 -0.09 -0.04 1.49 1.43 1makA15 ILE 90 HG13 0.02 -0.04 -0.43 -0.04 1.21 0.72 1makA15 ILE 90 HG23 -0.29 0.02 -0.22 -0.04 0.93 0.39 1makA15 ILE 90 HD13 0.05 0.07 0.00 -0.04 0.88 0.96 1makA15 TYR 91 H 0.03 0.60 0.23 -0.55 8.29 8.60 1makA15 TYR 91 HA -0.12 0.11 0.84 -0.75 4.56 4.63 1makA15 TYR 91 HB2 -0.05 0.05 0.12 -0.04 3.06 3.14 1makA15 TYR 91 HB3 0.12 -0.02 -0.02 -0.04 2.98 3.02 1makA15 TYR 91 HD2 0.04 0.00 -0.16 -0.04 7.15 6.99 1makA15 TYR 91 HE2 0.00 0.14 -0.13 -0.04 6.85 6.82 1makA15 PHE 92 H 0.17 0.51 0.37 -0.55 8.34 8.84 1makA15 PHE 92 HA 0.11 0.05 0.80 -0.75 4.62 4.82 1makA15 PHE 92 HB2 0.02 0.05 0.00 -0.04 3.15 3.18 1makA15 PHE 92 HB3 0.17 0.07 0.04 -0.04 3.06 3.30 1makA15 PHE 92 HD2 -0.14 0.12 -0.26 -0.04 7.28 6.96 1makA15 PHE 92 HE2 -0.03 0.12 -0.11 -0.04 7.38 7.31 1makA15 PHE 92 HZ 0.01 -0.05 -0.10 -0.04 7.32 7.14 1makA15 CYS 93 H 0.16 0.34 0.19 -0.55 8.50 8.65 1makA15 CYS 93 HA -0.26 0.19 0.94 -0.75 4.58 4.70 1makA15 CYS 93 HB2 -0.90 0.04 -0.04 -0.04 2.97 2.02 1makA15 CYS 93 HB3 -0.71 -0.03 -0.23 -0.04 2.97 1.95 1makA15 SER 94 H -0.35 0.51 0.26 -0.55 8.46 8.33 1makA15 SER 94 HA -0.30 0.11 0.70 -0.75 4.49 4.24 1makA15 SER 94 HB2 -0.66 0.04 -0.31 -0.04 3.95 2.98 1makA15 SER 94 HB3 -0.79 0.02 -0.12 -0.04 3.93 2.99 1makA15 GLN 95 H -0.31 0.07 0.24 -0.55 8.47 7.93 1makA15 GLN 95 HA -0.18 0.19 1.01 -0.75 4.36 4.63 1makA15 GLN 95 HB2 -0.03 0.01 0.17 -0.04 2.15 2.26 1makA15 GLN 95 HB3 -0.13 0.07 -0.03 -0.04 2.02 1.90 1makA15 GLN 95 HG2 -0.03 0.12 0.00 -0.04 2.40 2.44 1makA15 GLN 95 HG3 -0.10 -0.18 0.26 -0.04 2.39 2.33 1makA15 GLN 95 HE21 0.03 0.11 -0.03 -0.04 6.97 7.04 1makA15 GLN 95 HE22 0.21 -0.03 -0.04 -0.04 7.69 7.79 1makA15 THR 96 H -0.01 0.28 0.10 -0.55 8.28 8.10 1makA15 THR 96 HA -0.01 0.27 0.87 -0.75 4.39 4.76 1makA15 THR 96 HB 0.16 0.02 0.01 -0.04 4.32 4.48 1makA15 THR 96 HG23 0.02 0.02 0.02 -0.04 1.22 1.23 1makA15 THR 97 H 0.01 0.02 -0.04 -0.55 8.28 7.72 1makA15 THR 97 HA -0.23 0.08 0.49 -0.75 4.39 3.98 1makA15 THR 97 HB -0.42 -0.01 0.01 -0.04 4.32 3.87 1makA15 THR 97 HG23 -0.33 -0.03 -0.08 -0.04 1.22 0.75 1makA15 HIS 98 H 0.03 -0.02 -0.12 -0.55 8.41 7.75 1makA15 HIS 98 HA -0.04 0.21 0.81 -0.75 4.63 4.85 1makA15 HIS 98 HB2 -0.03 0.02 -0.06 -0.04 3.26 3.16 1makA15 HIS 98 HB3 -0.03 0.04 0.08 -0.04 3.20 3.24 1makA15 HIS 98 HD2 -0.05 0.04 -0.03 -0.04 6.97 6.89 1makA15 HIS 98 HE1 -0.03 0.06 -0.11 -0.04 7.75 7.63 1makA15 VAL 99 H 0.08 0.18 0.12 -0.55 8.24 8.07 1makA15 VAL 99 HA 0.04 0.04 0.52 -0.75 4.13 3.97 1makA15 VAL 99 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 1makA15 VAL 99 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1makA15 VAL 99 HG23 0.01 0.03 -0.29 -0.04 0.95 0.65 1makA15 PRO 100 HA 0.03 0.03 0.35 -0.51 4.44 4.35 1makA15 PRO 100 HB2 0.04 0.21 0.00 -0.04 2.28 2.49 1makA15 PRO 100 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 1makA15 PRO 100 HG2 0.02 0.07 0.07 -0.04 2.03 2.14 1makA15 PRO 100 HG3 0.02 -0.02 0.09 -0.04 2.03 2.07 1makA15 PRO 100 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 1makA15 PRO 100 HD3 0.02 0.08 0.28 -0.04 3.65 3.98 1makA15 PRO 101 HA 0.01 0.16 0.47 -0.51 4.44 4.58 1makA15 PRO 101 HB2 0.23 -0.00 -0.12 -0.04 2.28 2.35 1makA15 PRO 101 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1makA15 PRO 101 HG2 0.17 0.03 0.03 -0.04 2.03 2.22 1makA15 PRO 101 HG3 0.10 0.03 0.07 -0.04 2.03 2.19 1makA15 PRO 101 HD2 0.06 0.11 0.19 -0.04 3.68 4.00 1makA15 PRO 101 HD3 0.05 0.10 0.21 -0.04 3.65 3.96 1makA15 THR 102 H -0.06 0.06 0.22 -0.55 8.28 7.94 1makA15 THR 102 HA 0.04 0.21 0.67 -0.75 4.39 4.56 1makA15 THR 102 HB -0.00 0.10 0.02 -0.04 4.32 4.40 1makA15 THR 102 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1makA15 PHE 103 H -0.17 -0.17 0.18 -0.55 8.34 7.63 1makA15 PHE 103 HA 0.00 0.03 0.39 -0.75 4.62 4.29 1makA15 PHE 103 HB2 -0.02 0.23 -0.50 -0.04 3.15 2.82 1makA15 PHE 103 HB3 -0.02 -0.01 0.06 -0.04 3.06 3.05 1makA15 PHE 103 HD2 -0.01 0.04 -0.15 -0.04 7.28 7.11 1makA15 PHE 103 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.19 1makA15 PHE 103 HZ -0.10 -0.01 -0.11 -0.04 7.32 7.06 1makA15 GLY 104 H 0.34 0.11 0.17 -0.55 8.43 8.50 1makA15 GLY 104 HA2 0.14 0.03 0.32 -0.51 4.01 4.00 1makA15 GLY 104 HA3 0.13 0.19 0.92 -0.51 4.01 4.74 1makA15 GLY 105 H 0.15 0.11 0.17 -0.55 8.43 8.31 1makA15 GLY 105 HA2 0.11 0.01 0.34 -0.51 4.01 3.96 1makA15 GLY 105 HA3 0.17 0.06 0.68 -0.51 4.01 4.41 1makA15 GLY 106 H -0.03 0.05 0.12 -0.55 8.43 8.02 1makA15 GLY 106 HA2 -0.75 0.12 0.27 -0.51 4.01 3.14 1makA15 GLY 106 HA3 0.02 0.06 0.58 -0.51 4.01 4.16 1makA15 THR 107 H -0.26 0.35 0.23 -0.55 8.28 8.05 1makA15 THR 107 HA -0.03 0.28 0.65 -0.75 4.39 4.53 1makA15 THR 107 HB 0.02 -0.13 0.18 -0.04 4.32 4.35 1makA15 THR 107 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.97 1makA15 LYS 108 H -0.02 0.81 0.48 -0.55 8.42 9.13 1makA15 LYS 108 HA -0.01 0.09 0.67 -0.75 4.32 4.32 1makA15 LYS 108 HB2 0.00 0.09 0.36 -0.04 1.87 2.27 1makA15 LYS 108 HB3 0.01 -0.11 0.04 -0.04 1.79 1.68 1makA15 LYS 108 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1makA15 LYS 108 HG3 -0.00 0.16 0.06 -0.04 1.46 1.63 1makA15 LYS 108 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1makA15 LYS 108 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1makA15 LYS 108 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1makA15 LYS 108 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1makA15 LEU 109 H 0.04 0.68 0.32 -0.55 8.37 8.86 1makA15 LEU 109 HA 0.01 0.21 0.94 -0.75 4.35 4.75 1makA15 LEU 109 HB2 0.10 0.05 -0.02 -0.04 1.64 1.73 1makA15 LEU 109 HB3 0.11 -0.20 0.32 -0.04 1.64 1.83 1makA15 LEU 109 HG -0.01 0.08 -0.02 -0.04 1.64 1.66 1makA15 LEU 109 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.66 1makA15 LEU 109 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 1makA15 GLU 110 H 0.01 0.17 -0.14 -0.55 8.60 8.10 1makA15 GLU 110 HA 0.02 0.14 0.89 -0.75 4.29 4.59 1makA15 GLU 110 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 1makA15 GLU 110 HB3 0.01 0.06 -0.05 -0.04 1.99 1.98 1makA15 GLU 110 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1makA15 GLU 110 HG3 0.02 -0.05 -0.29 -0.04 2.34 1.98 1makA15 ILE 111 H 0.02 0.11 0.09 -0.55 8.25 7.91 1makA15 ILE 111 HA 0.00 0.24 0.48 -0.75 4.18 4.14 1makA15 ILE 111 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 1makA15 ILE 111 HG12 0.01 0.04 -0.15 -0.04 1.49 1.34 1makA15 ILE 111 HG13 0.02 -0.04 0.06 -0.04 1.21 1.21 1makA15 ILE 111 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 1makA15 ILE 111 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1makA15 LYS 112 H -0.00 0.54 0.31 -0.55 8.42 8.71 1makA15 LYS 112 HA 0.00 -0.01 0.40 -0.75 4.32 3.96 1makA15 LYS 112 HB2 -0.00 -0.08 -0.06 -0.04 1.87 1.68 1makA15 LYS 112 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.73 1makA15 LYS 112 HG2 0.00 0.09 -0.07 -0.04 1.46 1.44 1makA15 LYS 112 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1makA15 LYS 112 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 1makA15 LYS 112 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.51 1makA15 LYS 112 HE2 -0.00 -0.10 -0.12 -0.04 2.99 2.72 1makA15 LYS 112 HE3 -0.00 0.13 -0.79 -0.04 2.99 2.29 1makA15 ARG 113 H 0.00 0.13 0.19 -0.55 8.46 8.22 1makA15 ARG 113 HA 0.00 0.18 0.54 -0.75 4.34 4.31 1makA15 ARG 113 HB2 0.01 0.08 0.10 -0.04 1.90 2.05 1makA15 ARG 113 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 1makA15 ARG 113 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 1makA15 ARG 113 HG3 0.00 0.02 -0.09 -0.04 1.67 1.57 1makA15 ARG 113 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 1makA15 ARG 113 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18