============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 10 0.840 7.437 7.825 8.507 -99.200 -91.000 PHE 18 1.000 18.119 1.255 -14.553 -99.200 -91.000 TRP 21 1.040 13.919 -1.012 -1.838 -99.200 -91.000 TRP6 21 1.020 13.140 -1.706 0.319 -99.200 -91.000 TRP 25 1.040 2.130 10.746 3.126 -99.200 -91.000 TRP6 25 1.020 2.780 10.670 5.433 -99.200 -91.000 PHE 35 1.000 2.325 4.015 -4.161 -99.200 -91.000 TYR 36 0.840 -0.337 11.193 -3.267 -99.200 -91.000 PHE 62 1.000 14.425 -4.807 -3.800 -99.200 -91.000 PHE 67 1.000 10.419 -4.323 11.758 -99.200 -91.000 PHE 69 1.000 4.156 -4.422 1.885 -99.200 -91.000 HIS 79 0.900 3.895 -2.117 -6.298 -99.200 -91.000 PHE 80 1.000 9.865 -6.895 -4.180 -99.200 -91.000 PHE 81 1.000 5.663 -0.742 3.194 -99.200 -91.000 PHE 85 1.000 8.401 2.965 15.692 -99.200 -91.000 TRP 92 1.040 2.199 1.696 6.867 -99.200 -91.000 TRP6 92 1.020 1.582 2.817 4.841 -99.200 -91.000 HIS 108 0.900 -21.821 -0.127 -4.094 -99.200 -91.000 HIS 109 0.900 -26.396 -5.079 -6.113 -99.200 -91.000 HIS 110 0.900 -27.188 1.443 -5.377 -99.200 -91.000 HIS 111 0.900 -33.352 -5.047 -6.150 -99.200 -91.000 HIS 112 0.900 -35.177 -3.592 -1.542 -99.200 -91.000 HIS 113 0.900 -28.252 -7.826 3.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA13 MET 1 HA -0.01 -0.04 0.16 -0.75 4.52 3.88 1plsA13 MET 1 HB2 -0.01 -0.04 0.03 -0.04 2.15 2.08 1plsA13 MET 1 HB3 -0.01 -0.01 -0.04 -0.04 2.03 1.93 1plsA13 MET 1 HG2 -0.01 -0.00 0.05 -0.04 2.63 2.63 1plsA13 MET 1 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1plsA13 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1plsA13 GLU 2 H -0.01 0.17 0.12 -0.55 8.60 8.34 1plsA13 GLU 2 HA -0.01 0.11 0.73 -0.75 4.29 4.37 1plsA13 GLU 2 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.09 1plsA13 GLU 2 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.02 1plsA13 GLU 2 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 1plsA13 GLU 2 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.24 1plsA13 PRO 3 HA -0.00 0.06 0.29 -0.51 4.44 4.28 1plsA13 PRO 3 HB2 -0.01 0.12 -0.11 -0.04 2.28 2.23 1plsA13 PRO 3 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1plsA13 PRO 3 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1plsA13 PRO 3 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1plsA13 PRO 3 HD2 -0.01 0.04 0.15 -0.04 3.68 3.82 1plsA13 PRO 3 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 1plsA13 LYS 4 H 0.01 0.10 0.10 -0.55 8.42 8.06 1plsA13 LYS 4 HA 0.02 0.10 0.57 -0.75 4.32 4.26 1plsA13 LYS 4 HB2 0.03 0.01 0.24 -0.04 1.87 2.11 1plsA13 LYS 4 HB3 0.04 -0.02 0.10 -0.04 1.79 1.87 1plsA13 LYS 4 HG2 0.01 0.03 0.01 -0.04 1.46 1.48 1plsA13 LYS 4 HG3 0.01 -0.06 0.08 -0.04 1.46 1.45 1plsA13 LYS 4 HD2 0.02 0.00 0.06 -0.04 1.69 1.74 1plsA13 LYS 4 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1plsA13 LYS 4 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1plsA13 LYS 4 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1plsA13 ARG 5 H 0.01 0.38 0.03 -0.55 8.46 8.32 1plsA13 ARG 5 HA -0.00 -0.11 0.27 -0.75 4.34 3.74 1plsA13 ARG 5 HB2 0.04 0.24 -0.26 -0.04 1.90 1.88 1plsA13 ARG 5 HB3 0.00 -0.06 -0.24 -0.04 1.80 1.46 1plsA13 ARG 5 HG2 0.07 0.03 -0.08 -0.04 1.67 1.65 1plsA13 ARG 5 HG3 0.05 -0.02 -0.11 -0.04 1.67 1.55 1plsA13 ARG 5 HD2 0.12 0.07 -0.28 -0.04 3.22 3.09 1plsA13 ARG 5 HD3 0.18 0.01 -0.09 -0.04 3.22 3.28 1plsA13 ILE 6 H -0.06 0.24 0.13 -0.55 8.25 8.00 1plsA13 ILE 6 HA -0.06 0.14 0.65 -0.75 4.18 4.14 1plsA13 ILE 6 HB -0.12 0.05 0.19 -0.04 1.89 1.97 1plsA13 ILE 6 HG12 -0.05 0.05 -0.07 -0.04 1.49 1.38 1plsA13 ILE 6 HG13 -0.05 -0.22 0.12 -0.04 1.21 1.02 1plsA13 ILE 6 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.72 1plsA13 ILE 6 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 1plsA13 ARG 7 H -0.22 0.35 0.17 -0.55 8.46 8.21 1plsA13 ARG 7 HA -0.31 0.22 0.95 -0.75 4.34 4.44 1plsA13 ARG 7 HB2 -0.41 -0.01 -0.01 -0.04 1.90 1.42 1plsA13 ARG 7 HB3 -0.78 -0.10 0.11 -0.04 1.80 0.99 1plsA13 ARG 7 HG2 -1.51 -0.08 -0.14 -0.04 1.67 -0.10 1plsA13 ARG 7 HG3 -0.87 0.06 -0.13 -0.04 1.67 0.68 1plsA13 ARG 7 HD2 -0.35 -0.01 -0.01 -0.04 3.22 2.81 1plsA13 ARG 7 HD3 -0.42 -0.05 -0.12 -0.04 3.22 2.59 1plsA13 GLU 8 H -0.24 0.27 0.13 -0.55 8.60 8.21 1plsA13 GLU 8 HA -0.26 0.28 1.16 -0.75 4.29 4.72 1plsA13 GLU 8 HB2 0.19 0.03 0.02 -0.04 2.09 2.30 1plsA13 GLU 8 HB3 0.06 -0.02 -0.09 -0.04 1.99 1.90 1plsA13 GLU 8 HG2 0.04 -0.07 0.20 -0.04 2.34 2.47 1plsA13 GLU 8 HG3 0.26 -0.01 -0.01 -0.04 2.34 2.54 1plsA13 GLY 9 H -0.31 0.56 0.29 -0.55 8.43 8.42 1plsA13 GLY 9 HA2 -0.34 0.12 0.52 -0.51 4.01 3.81 1plsA13 GLY 9 HA3 0.22 -0.07 0.34 -0.51 4.01 4.00 1plsA13 TYR 10 H -0.37 0.11 0.08 -0.55 8.29 7.57 1plsA13 TYR 10 HA -0.15 0.32 1.00 -0.75 4.56 4.97 1plsA13 TYR 10 HB2 0.17 0.06 -0.06 -0.04 3.06 3.19 1plsA13 TYR 10 HB3 0.63 0.01 -0.16 -0.04 2.98 3.43 1plsA13 TYR 10 HD2 0.11 -0.03 -0.01 -0.04 7.15 7.18 1plsA13 TYR 10 HE2 0.02 0.02 0.06 -0.04 6.85 6.91 1plsA13 LEU 11 H -0.37 0.37 0.17 -0.55 8.37 7.99 1plsA13 LEU 11 HA -0.56 0.18 1.03 -0.75 4.35 4.25 1plsA13 LEU 11 HB2 -0.69 0.01 -0.16 -0.04 1.64 0.75 1plsA13 LEU 11 HB3 -1.54 0.17 -0.22 -0.04 1.64 0.01 1plsA13 LEU 11 HG -1.65 -0.04 -0.20 -0.04 1.64 -0.29 1plsA13 LEU 11 HD13 -0.86 -0.03 -0.20 -0.04 0.93 -0.20 1plsA13 LEU 11 HD23 -1.98 0.00 -0.20 -0.04 0.89 -1.33 1plsA13 VAL 12 H -0.45 0.33 0.28 -0.55 8.24 7.85 1plsA13 VAL 12 HA -0.26 0.24 0.87 -0.75 4.13 4.24 1plsA13 VAL 12 HB -0.12 -0.06 -0.71 -0.04 2.12 1.18 1plsA13 VAL 12 HG13 -0.19 -0.04 0.09 -0.04 0.97 0.79 1plsA13 VAL 12 HG23 -0.52 0.04 -0.27 -0.04 0.95 0.16 1plsA13 LYS 13 H -0.35 0.42 0.20 -0.55 8.42 8.14 1plsA13 LYS 13 HA -0.46 0.15 0.95 -0.75 4.32 4.21 1plsA13 LYS 13 HB2 -0.40 0.02 -0.08 -0.04 1.87 1.36 1plsA13 LYS 13 HB3 -0.38 0.03 0.08 -0.04 1.79 1.48 1plsA13 LYS 13 HG2 -0.13 0.02 -0.32 -0.04 1.46 0.99 1plsA13 LYS 13 HG3 -0.10 -0.07 -0.24 -0.04 1.46 1.00 1plsA13 LYS 13 HD2 -1.01 0.04 -0.15 -0.04 1.69 0.52 1plsA13 LYS 13 HD3 -0.28 0.01 -0.18 -0.04 1.68 1.18 1plsA13 LYS 13 HE2 -0.35 -0.04 -0.20 -0.04 2.99 2.36 1plsA13 LYS 13 HE3 -0.35 -0.01 -0.18 -0.04 2.99 2.42 1plsA13 LYS 14 H -1.39 0.16 0.12 -0.55 8.42 6.76 1plsA13 LYS 14 HA -0.48 0.13 0.54 -0.75 4.32 3.76 1plsA13 LYS 14 HB2 -0.15 -0.07 -0.01 -0.04 1.87 1.59 1plsA13 LYS 14 HB3 -0.05 0.08 0.18 -0.04 1.79 1.96 1plsA13 LYS 14 HG2 0.31 0.15 0.16 -0.04 1.46 2.04 1plsA13 LYS 14 HG3 -0.06 -0.10 0.09 -0.04 1.46 1.35 1plsA13 LYS 14 HD2 0.11 0.16 0.17 -0.04 1.69 2.09 1plsA13 LYS 14 HD3 0.27 -0.07 0.18 -0.04 1.68 2.01 1plsA13 LYS 14 HE2 0.53 -0.05 0.01 -0.04 2.99 3.44 1plsA13 LYS 14 HE3 0.33 -0.03 0.01 -0.04 2.99 3.26 1plsA13 GLY 15 H 0.06 0.10 0.33 -0.55 8.43 8.38 1plsA13 GLY 15 HA2 0.00 0.18 0.76 -0.51 4.01 4.44 1plsA13 GLY 15 HA3 0.08 -0.01 0.31 -0.51 4.01 3.89 1plsA13 SER 16 H 0.04 0.17 0.12 -0.55 8.46 8.25 1plsA13 SER 16 HA 0.02 0.16 0.65 -0.75 4.49 4.57 1plsA13 SER 16 HB2 0.04 -0.02 0.14 -0.04 3.95 4.07 1plsA13 SER 16 HB3 0.03 -0.00 0.24 -0.04 3.93 4.15 1plsA13 VAL 17 H 0.06 0.15 -0.75 -0.55 8.24 7.15 1plsA13 VAL 17 HA -0.16 0.01 0.50 -0.75 4.13 3.72 1plsA13 VAL 17 HB -0.04 0.17 -0.04 -0.04 2.12 2.17 1plsA13 VAL 17 HG13 0.10 -0.03 -0.07 -0.04 0.97 0.93 1plsA13 VAL 17 HG23 -0.14 -0.02 -0.09 -0.04 0.95 0.65 1plsA13 PHE 18 H -0.31 0.10 0.05 -0.55 8.34 7.62 1plsA13 PHE 18 HA 0.06 -0.02 0.37 -0.75 4.62 4.28 1plsA13 PHE 18 HB2 0.06 0.26 -0.19 -0.04 3.15 3.24 1plsA13 PHE 18 HB3 0.06 0.00 -0.01 -0.04 3.06 3.07 1plsA13 PHE 18 HD2 0.04 0.02 -0.07 -0.04 7.28 7.22 1plsA13 PHE 18 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1plsA13 PHE 18 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1plsA13 ASN 19 H 0.27 0.09 0.09 -0.55 8.53 8.43 1plsA13 ASN 19 HA 0.36 0.03 0.39 -0.75 4.76 4.79 1plsA13 ASN 19 HB2 0.11 -0.04 0.21 -0.04 2.88 3.11 1plsA13 ASN 19 HB3 0.11 0.03 0.17 -0.04 2.79 3.06 1plsA13 ASN 19 HD21 -0.47 0.02 0.03 -0.04 7.03 6.57 1plsA13 ASN 19 HD22 -0.48 -0.01 0.02 -0.04 7.74 7.23 1plsA13 THR 20 H 0.31 0.24 0.39 -0.55 8.28 8.66 1plsA13 THR 20 HA 0.27 0.15 0.87 -0.75 4.39 4.93 1plsA13 THR 20 HB 0.17 -0.04 -0.12 -0.04 4.32 4.29 1plsA13 THR 20 HG23 0.18 -0.02 -0.16 -0.04 1.22 1.18 1plsA13 TRP 21 H 0.33 0.21 0.05 -0.55 7.97 8.01 1plsA13 TRP 21 HA 0.03 0.16 0.81 -0.75 4.62 4.86 1plsA13 TRP 21 HB2 0.12 0.00 -0.03 -0.04 3.23 3.27 1plsA13 TRP 21 HB3 0.05 -0.02 -0.09 -0.04 3.23 3.13 1plsA13 TRP 21 HD1 0.12 0.15 -0.52 -0.04 7.22 6.93 1plsA13 TRP 21 HE1 -1.52 -0.03 -0.02 -0.04 10.20 8.60 1plsA13 TRP 21 HE3 0.01 0.00 -0.13 -0.04 7.59 7.43 1plsA13 TRP 21 HZ2 -0.10 -0.07 -0.23 -0.04 7.44 6.99 1plsA13 TRP 21 HZ3 -0.03 -0.06 -0.16 -0.04 7.13 6.83 1plsA13 TRP 21 HH2 0.08 0.00 -0.30 -0.04 7.19 6.93 1plsA13 LYS 22 H -0.13 0.34 0.03 -0.55 8.42 8.10 1plsA13 LYS 22 HA 0.07 0.15 0.75 -0.75 4.32 4.54 1plsA13 LYS 22 HB2 0.01 0.02 -0.08 -0.04 1.87 1.78 1plsA13 LYS 22 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 1plsA13 LYS 22 HG2 0.11 0.27 -0.68 -0.04 1.46 1.12 1plsA13 LYS 22 HG3 0.07 -0.00 -0.44 -0.04 1.46 1.05 1plsA13 LYS 22 HD2 0.06 -0.00 -0.08 -0.04 1.69 1.63 1plsA13 LYS 22 HD3 0.06 0.01 -0.04 -0.04 1.68 1.67 1plsA13 LYS 22 HE2 0.11 -0.06 -0.13 -0.04 2.99 2.86 1plsA13 LYS 22 HE3 0.08 -0.01 -0.06 -0.04 2.99 2.96 1plsA13 PRO 23 HA -0.11 -0.04 0.28 -0.51 4.44 4.06 1plsA13 PRO 23 HB2 0.08 0.07 -0.10 -0.04 2.28 2.29 1plsA13 PRO 23 HB3 0.02 -0.02 0.03 -0.04 2.02 2.00 1plsA13 PRO 23 HG2 0.06 0.05 0.11 -0.04 2.03 2.20 1plsA13 PRO 23 HG3 0.06 0.03 0.07 -0.04 2.03 2.14 1plsA13 PRO 23 HD2 0.05 0.13 0.23 -0.04 3.68 4.05 1plsA13 PRO 23 HD3 0.06 0.14 0.15 -0.04 3.65 3.96 1plsA13 MET 24 H -0.08 0.40 -0.07 -0.55 8.47 8.18 1plsA13 MET 24 HA 0.13 0.22 0.88 -0.75 4.52 5.01 1plsA13 MET 24 HB2 0.12 0.13 0.22 -0.04 2.15 2.58 1plsA13 MET 24 HB3 -0.00 -0.04 -0.17 -0.04 2.03 1.78 1plsA13 MET 24 HG2 -0.19 -0.10 0.00 -0.04 2.63 2.30 1plsA13 MET 24 HG3 -0.09 -0.01 -0.15 -0.04 2.56 2.26 1plsA13 MET 24 HE3 -0.47 -0.04 -0.14 -0.04 2.10 1.40 1plsA13 TRP 25 H 0.37 0.41 0.17 -0.55 7.97 8.37 1plsA13 TRP 25 HA 0.19 0.13 0.89 -0.75 4.62 5.08 1plsA13 TRP 25 HB2 0.13 -0.16 -0.45 -0.04 3.23 2.71 1plsA13 TRP 25 HB3 0.22 0.15 -0.40 -0.04 3.23 3.16 1plsA13 TRP 25 HD1 0.24 0.02 -0.21 -0.04 7.22 7.22 1plsA13 TRP 25 HE1 0.12 0.00 -0.03 -0.04 10.20 10.26 1plsA13 TRP 25 HE3 0.19 -0.07 -0.13 -0.04 7.59 7.54 1plsA13 TRP 25 HZ2 0.11 0.01 -0.11 -0.04 7.44 7.41 1plsA13 TRP 25 HZ3 0.17 -0.06 -0.20 -0.04 7.13 7.00 1plsA13 TRP 25 HH2 0.15 -0.01 -0.08 -0.04 7.19 7.22 1plsA13 VAL 26 H -0.77 0.48 0.28 -0.55 8.24 7.68 1plsA13 VAL 26 HA 0.31 0.03 0.83 -0.75 4.13 4.55 1plsA13 VAL 26 HB 0.10 0.15 -0.18 -0.04 2.12 2.15 1plsA13 VAL 26 HG13 -0.38 0.01 -0.16 -0.04 0.97 0.40 1plsA13 VAL 26 HG23 0.50 -0.02 -0.32 -0.04 0.95 1.07 1plsA13 VAL 27 H 0.22 0.38 -0.03 -0.55 8.24 8.26 1plsA13 VAL 27 HA -0.03 0.25 1.02 -0.75 4.13 4.62 1plsA13 VAL 27 HB 0.11 -0.04 -0.04 -0.04 2.12 2.11 1plsA13 VAL 27 HG13 0.29 0.05 -0.12 -0.04 0.97 1.15 1plsA13 VAL 27 HG23 0.34 -0.05 0.20 -0.04 0.95 1.40 1plsA13 LEU 28 H -0.17 0.51 0.18 -0.55 8.37 8.34 1plsA13 LEU 28 HA -0.00 -0.06 0.64 -0.75 4.35 4.18 1plsA13 LEU 28 HB2 -0.07 0.07 -0.04 -0.04 1.64 1.56 1plsA13 LEU 28 HB3 0.02 -0.01 0.05 -0.04 1.64 1.67 1plsA13 LEU 28 HG -0.32 -0.01 0.37 -0.04 1.64 1.64 1plsA13 LEU 28 HD13 -0.23 0.01 -0.21 -0.04 0.93 0.46 1plsA13 LEU 28 HD23 -0.72 0.05 -0.01 -0.04 0.89 0.17 1plsA13 LEU 29 H -0.03 0.38 0.26 -0.55 8.37 8.43 1plsA13 LEU 29 HA -0.04 -0.03 0.92 -0.75 4.35 4.45 1plsA13 LEU 29 HB2 -0.02 0.20 0.25 -0.04 1.64 2.03 1plsA13 LEU 29 HB3 -0.01 -0.06 0.20 -0.04 1.64 1.73 1plsA13 LEU 29 HG 0.00 -0.09 -0.23 -0.04 1.64 1.28 1plsA13 LEU 29 HD13 0.01 0.06 0.30 -0.04 0.93 1.26 1plsA13 LEU 29 HD23 0.03 0.00 0.05 -0.04 0.89 0.93 1plsA13 GLU 30 H -0.03 0.20 0.15 -0.55 8.60 8.38 1plsA13 GLU 30 HA -0.03 0.11 0.45 -0.75 4.29 4.06 1plsA13 GLU 30 HB2 -0.01 0.07 0.11 -0.04 2.09 2.21 1plsA13 GLU 30 HB3 -0.02 0.02 0.10 -0.04 1.99 2.04 1plsA13 GLU 30 HG2 -0.02 -0.05 0.09 -0.04 2.34 2.33 1plsA13 GLU 30 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.21 1plsA13 ASP 31 H -0.02 -0.02 -0.37 -0.55 8.40 7.44 1plsA13 ASP 31 HA -0.01 0.24 0.89 -0.75 4.63 5.00 1plsA13 ASP 31 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 1plsA13 ASP 31 HB3 -0.01 -0.00 -0.01 -0.04 2.70 2.65 1plsA13 GLY 32 H -0.03 0.16 -0.27 -0.55 8.43 7.74 1plsA13 GLY 32 HA2 -0.04 -0.00 0.41 -0.51 4.01 3.86 1plsA13 GLY 32 HA3 -0.05 0.15 0.61 -0.51 4.01 4.20 1plsA13 ILE 33 H -0.08 0.51 0.23 -0.55 8.25 8.36 1plsA13 ILE 33 HA -0.04 -0.00 1.04 -0.75 4.18 4.42 1plsA13 ILE 33 HB -0.02 -0.00 0.17 -0.04 1.89 2.00 1plsA13 ILE 33 HG12 0.03 -0.00 -0.00 -0.04 1.49 1.48 1plsA13 ILE 33 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.05 1plsA13 ILE 33 HG23 0.16 0.01 -0.29 -0.04 0.93 0.77 1plsA13 ILE 33 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.77 1plsA13 GLU 34 H -0.08 0.43 0.28 -0.55 8.60 8.68 1plsA13 GLU 34 HA -0.63 0.19 1.04 -0.75 4.29 4.14 1plsA13 GLU 34 HB2 -0.37 0.02 0.00 -0.04 2.09 1.70 1plsA13 GLU 34 HB3 -0.18 -0.03 -0.03 -0.04 1.99 1.71 1plsA13 GLU 34 HG2 0.02 0.06 0.28 -0.04 2.34 2.66 1plsA13 GLU 34 HG3 0.16 -0.01 0.11 -0.04 2.34 2.56 1plsA13 PHE 35 H -1.47 0.57 0.33 -0.55 8.34 7.22 1plsA13 PHE 35 HA 0.06 0.03 1.04 -0.75 4.62 4.99 1plsA13 PHE 35 HB2 0.01 0.37 0.15 -0.04 3.15 3.64 1plsA13 PHE 35 HB3 0.01 -0.25 0.06 -0.04 3.06 2.84 1plsA13 PHE 35 HD2 -0.07 -0.11 -0.15 -0.04 7.28 6.91 1plsA13 PHE 35 HE2 -0.15 -0.06 -0.20 -0.04 7.38 6.92 1plsA13 PHE 35 HZ -0.18 0.00 -0.29 -0.04 7.32 6.81 1plsA13 TYR 36 H 0.65 0.33 0.06 -0.55 8.29 8.77 1plsA13 TYR 36 HA 0.21 0.00 0.97 -0.75 4.56 4.98 1plsA13 TYR 36 HB2 0.21 0.09 -0.25 -0.04 3.06 3.07 1plsA13 TYR 36 HB3 0.13 0.05 -0.00 -0.04 2.98 3.11 1plsA13 TYR 36 HD2 0.22 -0.02 -0.40 -0.04 7.15 6.91 1plsA13 TYR 36 HE2 0.10 0.05 -0.10 -0.04 6.85 6.86 1plsA13 LYS 37 H 0.29 0.18 0.13 -0.55 8.42 8.46 1plsA13 LYS 37 HA 0.17 0.14 0.64 -0.75 4.32 4.52 1plsA13 LYS 37 HB2 0.13 0.06 0.18 -0.04 1.87 2.21 1plsA13 LYS 37 HB3 0.11 -0.07 0.09 -0.04 1.79 1.88 1plsA13 LYS 37 HG2 0.09 0.03 0.07 -0.04 1.46 1.60 1plsA13 LYS 37 HG3 0.09 0.04 0.06 -0.04 1.46 1.61 1plsA13 LYS 37 HD2 0.07 0.03 0.03 -0.04 1.69 1.78 1plsA13 LYS 37 HD3 0.06 -0.05 0.01 -0.04 1.68 1.67 1plsA13 LYS 37 HE2 0.06 -0.00 0.00 -0.04 2.99 3.01 1plsA13 LYS 37 HE3 0.06 0.03 0.00 -0.04 2.99 3.04 1plsA13 LYS 38 H 0.16 0.01 -0.04 -0.55 8.42 7.99 1plsA13 LYS 38 HA 0.08 0.30 0.78 -0.75 4.32 4.73 1plsA13 LYS 38 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 1plsA13 LYS 38 HB3 -0.10 -0.19 0.11 -0.04 1.79 1.57 1plsA13 LYS 38 HG2 -0.02 0.13 0.07 -0.04 1.46 1.60 1plsA13 LYS 38 HG3 -0.02 0.06 0.01 -0.04 1.46 1.47 1plsA13 LYS 38 HD2 -0.17 -0.16 0.11 -0.04 1.69 1.42 1plsA13 LYS 38 HD3 -0.09 0.08 0.04 -0.04 1.68 1.67 1plsA13 LYS 38 HE2 -0.06 -0.05 0.04 -0.04 2.99 2.88 1plsA13 LYS 38 HE3 -0.11 -0.00 0.03 -0.04 2.99 2.86 1plsA13 LYS 39 H -0.36 0.18 0.10 -0.55 8.42 7.78 1plsA13 LYS 39 HA -2.28 0.11 0.28 -0.75 4.32 1.67 1plsA13 LYS 39 HB2 -1.10 0.05 0.10 -0.04 1.87 0.87 1plsA13 LYS 39 HB3 -0.48 -0.07 0.09 -0.04 1.79 1.29 1plsA13 LYS 39 HG2 -0.30 -0.04 -0.19 -0.04 1.46 0.89 1plsA13 LYS 39 HG3 -0.42 0.05 0.05 -0.04 1.46 1.10 1plsA13 LYS 39 HD2 -0.29 -0.01 -0.02 -0.04 1.69 1.33 1plsA13 LYS 39 HD3 -0.16 0.03 -0.02 -0.04 1.68 1.49 1plsA13 LYS 39 HE2 -1.47 0.01 0.02 -0.04 2.99 1.50 1plsA13 LYS 39 HE3 -0.69 -0.02 0.00 -0.04 2.99 2.25 1plsA13 SER 40 H -0.19 -0.22 -0.79 -0.55 8.46 6.71 1plsA13 SER 40 HA -0.72 0.26 0.61 -0.75 4.49 3.88 1plsA13 SER 40 HB2 -0.19 -0.14 -0.01 -0.04 3.95 3.57 1plsA13 SER 40 HB3 -0.31 0.09 0.01 -0.04 3.93 3.68 1plsA13 ASP 41 H -0.10 0.07 0.04 -0.55 8.40 7.87 1plsA13 ASP 41 HA 0.01 0.06 0.33 -0.75 4.63 4.27 1plsA13 ASP 41 HB2 0.10 -0.28 0.08 -0.04 2.71 2.58 1plsA13 ASP 41 HB3 0.21 0.29 -0.20 -0.04 2.70 2.96 1plsA13 ASN 42 H -0.10 -0.09 -0.81 -0.55 8.53 6.99 1plsA13 ASN 42 HA -0.02 0.00 0.18 -0.75 4.76 4.17 1plsA13 ASN 42 HB2 -0.01 -0.10 -0.39 -0.04 2.88 2.34 1plsA13 ASN 42 HB3 0.01 0.07 0.13 -0.04 2.79 2.97 1plsA13 ASN 42 HD21 0.00 0.05 0.05 -0.04 7.03 7.09 1plsA13 ASN 42 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 1plsA13 SER 43 H 0.17 0.10 -0.98 -0.55 8.46 7.21 1plsA13 SER 43 HA 0.13 0.07 0.51 -0.75 4.49 4.44 1plsA13 SER 43 HB2 0.07 0.09 -0.30 -0.04 3.95 3.78 1plsA13 SER 43 HB3 0.11 -0.11 0.09 -0.04 3.93 3.98 1plsA13 PRO 44 HA -0.37 0.04 0.33 -0.51 4.44 3.93 1plsA13 PRO 44 HB2 -0.10 0.02 -0.04 -0.04 2.28 2.11 1plsA13 PRO 44 HB3 -0.38 0.01 -0.02 -0.04 2.02 1.59 1plsA13 PRO 44 HG2 0.03 0.04 0.00 -0.04 2.03 2.06 1plsA13 PRO 44 HG3 0.24 0.03 -0.02 -0.04 2.03 2.23 1plsA13 PRO 44 HD2 0.09 0.14 0.12 -0.04 3.68 3.99 1plsA13 PRO 44 HD3 0.24 0.11 -0.05 -0.04 3.65 3.91 1plsA13 LYS 45 H -0.07 0.43 0.46 -0.55 8.42 8.69 1plsA13 LYS 45 HA 0.07 0.14 0.71 -0.75 4.32 4.49 1plsA13 LYS 45 HB2 0.13 -0.04 0.10 -0.04 1.87 2.01 1plsA13 LYS 45 HB3 0.20 -0.00 0.14 -0.04 1.79 2.09 1plsA13 LYS 45 HG2 0.29 0.04 -0.23 -0.04 1.46 1.52 1plsA13 LYS 45 HG3 0.15 -0.02 -0.06 -0.04 1.46 1.49 1plsA13 LYS 45 HD2 0.08 -0.04 -0.00 -0.04 1.69 1.68 1plsA13 LYS 45 HD3 0.08 0.01 -0.11 -0.04 1.68 1.62 1plsA13 LYS 45 HE2 0.04 0.02 -0.10 -0.04 2.99 2.91 1plsA13 LYS 45 HE3 0.03 -0.12 -0.00 -0.04 2.99 2.86 1plsA13 GLY 46 H -0.18 0.20 0.11 -0.55 8.43 8.01 1plsA13 GLY 46 HA2 -0.05 0.02 0.35 -0.51 4.01 3.82 1plsA13 GLY 46 HA3 0.26 0.09 0.37 -0.51 4.01 4.23 1plsA13 MET 47 H -0.19 0.18 0.16 -0.55 8.47 8.07 1plsA13 MET 47 HA -0.83 0.32 1.13 -0.75 4.52 4.39 1plsA13 MET 47 HB2 -0.18 -0.01 -0.09 -0.04 2.15 1.83 1plsA13 MET 47 HB3 -0.26 -0.02 -0.05 -0.04 2.03 1.66 1plsA13 MET 47 HG2 -0.18 0.03 -0.11 -0.04 2.63 2.32 1plsA13 MET 47 HG3 -0.39 0.02 -0.32 -0.04 2.56 1.83 1plsA13 MET 47 HE3 -0.10 0.04 -0.15 -0.04 2.10 1.84 1plsA13 ILE 48 H -0.24 0.35 0.21 -0.55 8.25 8.03 1plsA13 ILE 48 HA -0.08 0.22 0.90 -0.75 4.18 4.46 1plsA13 ILE 48 HB -0.06 -0.14 0.07 -0.04 1.89 1.72 1plsA13 ILE 48 HG12 -0.22 0.12 -0.20 -0.04 1.49 1.14 1plsA13 ILE 48 HG13 -0.00 0.01 -0.45 -0.04 1.21 0.72 1plsA13 ILE 48 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.73 1plsA13 ILE 48 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.62 1plsA13 PRO 49 HA -0.04 0.10 0.47 -0.51 4.44 4.45 1plsA13 PRO 49 HB2 -0.02 0.17 -0.09 -0.04 2.28 2.30 1plsA13 PRO 49 HB3 -0.02 0.08 0.07 -0.04 2.02 2.10 1plsA13 PRO 49 HG2 -0.02 -0.11 -0.00 -0.04 2.03 1.86 1plsA13 PRO 49 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1plsA13 PRO 49 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1plsA13 PRO 49 HD3 -0.03 0.24 0.12 -0.04 3.65 3.94 1plsA13 LEU 50 H -0.03 0.26 0.15 -0.55 8.37 8.20 1plsA13 LEU 50 HA -0.03 0.01 0.28 -0.75 4.35 3.86 1plsA13 LEU 50 HB2 -0.02 0.08 -0.37 -0.04 1.64 1.29 1plsA13 LEU 50 HB3 -0.02 0.08 -0.14 -0.04 1.64 1.51 1plsA13 LEU 50 HG -0.02 0.09 -0.63 -0.04 1.64 1.03 1plsA13 LEU 50 HD13 -0.02 -0.05 -0.33 -0.04 0.93 0.50 1plsA13 LEU 50 HD23 -0.03 -0.06 -0.11 -0.04 0.89 0.65 1plsA13 LYS 51 H -0.02 0.06 -0.23 -0.55 8.42 7.68 1plsA13 LYS 51 HA -0.01 0.21 0.84 -0.75 4.32 4.60 1plsA13 LYS 51 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 1plsA13 LYS 51 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 1plsA13 LYS 51 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1plsA13 LYS 51 HG3 -0.01 0.04 -0.27 -0.04 1.46 1.18 1plsA13 LYS 51 HD2 -0.02 0.06 -0.05 -0.04 1.69 1.65 1plsA13 LYS 51 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 1plsA13 LYS 51 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.84 1plsA13 LYS 51 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 1plsA13 GLY 52 H -0.02 0.27 0.18 -0.55 8.43 8.32 1plsA13 GLY 52 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1plsA13 GLY 52 HA3 -0.01 0.13 0.94 -0.51 4.01 4.56 1plsA13 SER 53 H -0.02 0.12 -0.00 -0.55 8.46 8.01 1plsA13 SER 53 HA -0.03 0.17 0.67 -0.75 4.49 4.55 1plsA13 SER 53 HB2 -0.03 -0.00 -0.04 -0.04 3.95 3.83 1plsA13 SER 53 HB3 -0.03 0.10 0.01 -0.04 3.93 3.97 1plsA13 THR 54 H -0.06 -0.09 -0.03 -0.55 8.28 7.55 1plsA13 THR 54 HA -0.03 0.16 0.79 -0.75 4.39 4.55 1plsA13 THR 54 HB -0.05 -0.03 -0.08 -0.04 4.32 4.12 1plsA13 THR 54 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1plsA13 LEU 55 H -0.02 0.20 0.08 -0.55 8.37 8.08 1plsA13 LEU 55 HA -0.12 0.03 0.65 -0.75 4.35 4.17 1plsA13 LEU 55 HB2 0.03 -0.02 0.00 -0.04 1.64 1.62 1plsA13 LEU 55 HB3 0.03 0.04 0.11 -0.04 1.64 1.78 1plsA13 LEU 55 HG 0.15 0.06 -0.02 -0.04 1.64 1.79 1plsA13 LEU 55 HD13 0.12 -0.01 -0.45 -0.04 0.93 0.55 1plsA13 LEU 55 HD23 0.24 -0.03 -0.12 -0.04 0.89 0.95 1plsA13 THR 56 H -0.19 0.25 0.08 -0.55 8.28 7.87 1plsA13 THR 56 HA 0.00 0.17 0.93 -0.75 4.39 4.73 1plsA13 THR 56 HB -0.07 -0.10 0.32 -0.04 4.32 4.42 1plsA13 THR 56 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1plsA13 SER 57 H 0.06 0.31 0.05 -0.55 8.46 8.33 1plsA13 SER 57 HA 0.16 -0.07 0.68 -0.75 4.49 4.50 1plsA13 SER 57 HB2 0.13 0.02 -0.07 -0.04 3.95 3.99 1plsA13 SER 57 HB3 0.14 0.01 -0.09 -0.04 3.93 3.95 1plsA13 PRO 58 HA 0.17 0.05 0.36 -0.51 4.44 4.50 1plsA13 PRO 58 HB2 0.12 -0.02 0.05 -0.04 2.28 2.39 1plsA13 PRO 58 HB3 0.13 0.02 0.10 -0.04 2.02 2.23 1plsA13 PRO 58 HG2 0.08 0.03 0.00 -0.04 2.03 2.10 1plsA13 PRO 58 HG3 0.08 0.04 0.07 -0.04 2.03 2.18 1plsA13 PRO 58 HD2 0.06 0.13 0.27 -0.04 3.68 4.11 1plsA13 PRO 58 HD3 0.07 0.10 0.22 -0.04 3.65 3.99 1plsA13 CYS 59 H 0.19 0.20 0.09 -0.55 8.50 8.43 1plsA13 CYS 59 HA 0.13 0.18 0.65 -0.75 4.58 4.78 1plsA13 CYS 59 HB2 0.23 -0.12 0.19 -0.04 2.97 3.22 1plsA13 CYS 59 HB3 0.24 -0.07 0.01 -0.04 2.97 3.11 1plsA13 GLN 60 H 0.10 0.24 0.00 -0.55 8.47 8.27 1plsA13 GLN 60 HA 0.11 -0.04 0.91 -0.75 4.36 4.58 1plsA13 GLN 60 HB2 0.06 0.04 0.17 -0.04 2.15 2.38 1plsA13 GLN 60 HB3 0.04 0.08 0.04 -0.04 2.02 2.13 1plsA13 GLN 60 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 1plsA13 GLN 60 HG3 0.10 -0.02 -0.03 -0.04 2.39 2.39 1plsA13 GLN 60 HE21 0.13 -0.04 0.01 -0.04 6.97 7.02 1plsA13 GLN 60 HE22 0.10 0.03 0.01 -0.04 7.69 7.79 1plsA13 ASP 61 H 0.07 -0.19 0.17 -0.55 8.40 7.91 1plsA13 ASP 61 HA -0.02 0.13 0.35 -0.75 4.63 4.34 1plsA13 ASP 61 HB2 0.07 0.08 -0.56 -0.04 2.71 2.25 1plsA13 ASP 61 HB3 0.04 -0.01 -0.17 -0.04 2.70 2.52 1plsA13 PHE 62 H 0.11 0.04 0.13 -0.55 8.34 8.06 1plsA13 PHE 62 HA -0.29 0.23 0.67 -0.75 4.62 4.47 1plsA13 PHE 62 HB2 -0.84 0.03 0.04 -0.04 3.15 2.33 1plsA13 PHE 62 HB3 -0.15 -0.06 0.08 -0.04 3.06 2.89 1plsA13 PHE 62 HD2 -0.89 -0.01 -0.33 -0.04 7.28 6.01 1plsA13 PHE 62 HE2 -0.59 -0.00 -0.08 -0.04 7.38 6.66 1plsA13 PHE 62 HZ 0.17 -0.02 -0.13 -0.04 7.32 7.30 1plsA13 GLY 63 H 0.06 -0.20 0.10 -0.55 8.43 7.84 1plsA13 GLY 63 HA2 -0.34 0.32 0.81 -0.51 4.01 4.28 1plsA13 GLY 63 HA3 -0.34 -0.03 0.18 -0.51 4.01 3.31 1plsA13 LYS 64 H 0.01 -0.19 0.11 -0.55 8.42 7.79 1plsA13 LYS 64 HA 0.01 -0.03 0.34 -0.75 4.32 3.88 1plsA13 LYS 64 HB2 -0.02 -0.07 -0.21 -0.04 1.87 1.52 1plsA13 LYS 64 HB3 -0.07 0.15 -0.40 -0.04 1.79 1.43 1plsA13 LYS 64 HG2 -0.03 0.03 -0.08 -0.04 1.46 1.34 1plsA13 LYS 64 HG3 -0.02 0.00 -0.05 -0.04 1.46 1.35 1plsA13 LYS 64 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 1plsA13 LYS 64 HD3 -0.07 0.10 0.08 -0.04 1.68 1.75 1plsA13 LYS 64 HE2 -0.05 0.00 0.10 -0.04 2.99 3.00 1plsA13 LYS 64 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1plsA13 ARG 65 H -0.02 -0.01 -0.24 -0.55 8.46 7.63 1plsA13 ARG 65 HA -0.07 0.14 0.53 -0.75 4.34 4.19 1plsA13 ARG 65 HB2 -0.10 -0.05 -0.30 -0.04 1.90 1.41 1plsA13 ARG 65 HB3 -0.09 -0.10 0.08 -0.04 1.80 1.64 1plsA13 ARG 65 HG2 -0.07 0.08 0.27 -0.04 1.67 1.90 1plsA13 ARG 65 HG3 -0.10 0.19 -0.06 -0.04 1.67 1.65 1plsA13 ARG 65 HD2 -0.07 -0.08 -0.00 -0.04 3.22 3.02 1plsA13 ARG 65 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.14 1plsA13 MET 66 H -0.10 0.11 -0.02 -0.55 8.47 7.92 1plsA13 MET 66 HA -0.47 0.16 0.50 -0.75 4.52 3.96 1plsA13 MET 66 HB2 -0.10 0.02 0.14 -0.04 2.15 2.16 1plsA13 MET 66 HB3 -0.37 -0.02 0.19 -0.04 2.03 1.79 1plsA13 MET 66 HG2 -0.09 0.02 0.03 -0.04 2.63 2.54 1plsA13 MET 66 HG3 -0.11 0.03 0.03 -0.04 2.56 2.48 1plsA13 MET 66 HE3 -0.37 -0.01 -0.01 -0.04 2.10 1.68 1plsA13 PHE 67 H -0.17 0.19 0.09 -0.55 8.34 7.89 1plsA13 PHE 67 HA 0.07 0.23 0.93 -0.75 4.62 5.10 1plsA13 PHE 67 HB2 -0.04 -0.03 0.31 -0.04 3.15 3.35 1plsA13 PHE 67 HB3 0.02 -0.01 0.12 -0.04 3.06 3.15 1plsA13 PHE 67 HD2 0.03 0.04 -0.08 -0.04 7.28 7.23 1plsA13 PHE 67 HE2 -0.00 -0.01 -0.13 -0.04 7.38 7.20 1plsA13 PHE 67 HZ -0.02 0.03 -0.04 -0.04 7.32 7.24 1plsA13 VAL 68 H 0.23 0.24 -0.00 -0.55 8.24 8.15 1plsA13 VAL 68 HA 0.34 0.45 1.29 -0.75 4.13 5.45 1plsA13 VAL 68 HB 0.57 -0.00 -0.09 -0.04 2.12 2.55 1plsA13 VAL 68 HG13 0.17 -0.07 0.02 -0.04 0.97 1.04 1plsA13 VAL 68 HG23 0.61 0.02 -0.10 -0.04 0.95 1.45 1plsA13 PHE 69 H 0.84 0.34 0.30 -0.55 8.34 9.27 1plsA13 PHE 69 HA 0.20 0.17 1.01 -0.75 4.62 5.24 1plsA13 PHE 69 HB2 0.11 0.11 0.06 -0.04 3.15 3.39 1plsA13 PHE 69 HB3 0.24 -0.08 -0.07 -0.04 3.06 3.10 1plsA13 PHE 69 HD2 0.17 -0.06 0.00 -0.04 7.28 7.35 1plsA13 PHE 69 HE2 -0.39 0.00 -0.14 -0.04 7.38 6.81 1plsA13 PHE 69 HZ -0.60 0.01 -0.14 -0.04 7.32 6.55 1plsA13 LYS 70 H -0.13 0.54 0.24 -0.55 8.42 8.51 1plsA13 LYS 70 HA -0.53 0.30 0.92 -0.75 4.32 4.26 1plsA13 LYS 70 HB2 0.19 -0.03 -0.11 -0.04 1.87 1.88 1plsA13 LYS 70 HB3 -0.02 0.03 0.13 -0.04 1.79 1.89 1plsA13 LYS 70 HG2 -0.58 0.06 -0.15 -0.04 1.46 0.76 1plsA13 LYS 70 HG3 -0.23 -0.05 -0.08 -0.04 1.46 1.06 1plsA13 LYS 70 HD2 -0.15 -0.03 -0.18 -0.04 1.69 1.29 1plsA13 LYS 70 HD3 -0.12 0.03 -0.19 -0.04 1.68 1.36 1plsA13 LYS 70 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1plsA13 LYS 70 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 1plsA13 ILE 71 H -0.75 0.47 0.27 -0.55 8.25 7.69 1plsA13 ILE 71 HA -0.36 0.35 0.99 -0.75 4.18 4.41 1plsA13 ILE 71 HB -0.46 0.04 0.09 -0.04 1.89 1.52 1plsA13 ILE 71 HG12 -0.18 0.06 -0.16 -0.04 1.49 1.16 1plsA13 ILE 71 HG13 -0.75 -0.08 -0.14 -0.04 1.21 0.20 1plsA13 ILE 71 HG23 -0.11 -0.05 -0.19 -0.04 0.93 0.55 1plsA13 ILE 71 HD13 0.06 0.00 -0.15 -0.04 0.88 0.76 1plsA13 THR 72 H -0.12 0.13 0.16 -0.55 8.28 7.90 1plsA13 THR 72 HA -0.09 0.20 0.45 -0.75 4.39 4.20 1plsA13 THR 72 HB -0.07 -0.02 0.01 -0.04 4.32 4.19 1plsA13 THR 72 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.96 1plsA13 THR 73 H 0.05 0.45 -0.03 -0.55 8.28 8.20 1plsA13 THR 73 HA -0.01 0.02 0.37 -0.75 4.39 4.01 1plsA13 THR 73 HB 0.01 0.03 0.11 -0.04 4.32 4.43 1plsA13 THR 73 HG23 0.11 0.09 0.06 -0.04 1.22 1.44 1plsA13 THR 74 H -0.01 0.04 -0.16 -0.55 8.28 7.60 1plsA13 THR 74 HA -0.01 0.16 0.46 -0.75 4.39 4.25 1plsA13 THR 74 HB -0.01 -0.01 0.31 -0.04 4.32 4.57 1plsA13 THR 74 HG23 -0.01 -0.05 0.03 -0.04 1.22 1.15 1plsA13 LYS 75 H 0.00 -0.07 -0.85 -0.55 8.42 6.94 1plsA13 LYS 75 HA -0.00 0.16 0.55 -0.75 4.32 4.27 1plsA13 LYS 75 HB2 0.01 -0.04 0.02 -0.04 1.87 1.82 1plsA13 LYS 75 HB3 0.01 -0.03 0.05 -0.04 1.79 1.79 1plsA13 LYS 75 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 1plsA13 LYS 75 HG3 0.00 0.05 0.09 -0.04 1.46 1.56 1plsA13 LYS 75 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1plsA13 LYS 75 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1plsA13 LYS 75 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1plsA13 LYS 75 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1plsA13 GLN 76 H -0.01 0.39 -0.76 -0.55 8.47 7.55 1plsA13 GLN 76 HA -0.02 0.01 0.17 -0.75 4.36 3.77 1plsA13 GLN 76 HB2 -0.01 -0.01 -0.40 -0.04 2.15 1.69 1plsA13 GLN 76 HB3 -0.01 -0.02 0.17 -0.04 2.02 2.12 1plsA13 GLN 76 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1plsA13 GLN 76 HG3 -0.00 -0.02 -0.01 -0.04 2.39 2.32 1plsA13 GLN 76 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1plsA13 GLN 76 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1plsA13 GLN 77 H -0.01 0.06 -0.73 -0.55 8.47 7.25 1plsA13 GLN 77 HA -0.07 0.14 0.67 -0.75 4.36 4.35 1plsA13 GLN 77 HB2 0.05 -0.14 0.03 -0.04 2.15 2.04 1plsA13 GLN 77 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1plsA13 GLN 77 HG2 -0.02 0.00 0.01 -0.04 2.40 2.36 1plsA13 GLN 77 HG3 -0.03 0.07 0.00 -0.04 2.39 2.40 1plsA13 GLN 77 HE21 0.10 0.00 0.02 -0.04 6.97 7.05 1plsA13 GLN 77 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1plsA13 ASP 78 H -0.12 0.25 0.11 -0.55 8.40 8.09 1plsA13 ASP 78 HA -0.27 0.32 0.49 -0.75 4.63 4.42 1plsA13 ASP 78 HB2 -0.09 0.04 0.10 -0.04 2.71 2.71 1plsA13 ASP 78 HB3 -0.20 -0.05 0.00 -0.04 2.70 2.41 1plsA13 HIS 79 H -0.59 0.35 0.17 -0.55 8.41 7.80 1plsA13 HIS 79 HA -0.31 0.18 0.73 -0.75 4.63 4.47 1plsA13 HIS 79 HB2 -0.32 -0.13 0.03 -0.04 3.26 2.79 1plsA13 HIS 79 HB3 -0.23 -0.02 -0.08 -0.04 3.20 2.82 1plsA13 HIS 79 HD2 -0.16 -0.00 -0.12 -0.04 6.97 6.65 1plsA13 HIS 79 HE1 -0.00 -0.06 -0.04 -0.04 7.75 7.60 1plsA13 PHE 80 H -0.17 0.20 0.03 -0.55 8.34 7.84 1plsA13 PHE 80 HA 0.11 0.47 1.03 -0.75 4.62 5.47 1plsA13 PHE 80 HB2 -0.13 -0.03 0.15 -0.04 3.15 3.10 1plsA13 PHE 80 HB3 0.30 -0.03 0.06 -0.04 3.06 3.35 1plsA13 PHE 80 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.22 1plsA13 PHE 80 HE2 0.08 0.04 -0.09 -0.04 7.38 7.37 1plsA13 PHE 80 HZ 0.08 0.04 -0.06 -0.04 7.32 7.34 1plsA13 PHE 81 H 0.68 0.35 0.32 -0.55 8.34 9.15 1plsA13 PHE 81 HA -0.82 0.28 1.09 -0.75 4.62 4.41 1plsA13 PHE 81 HB2 -0.44 0.19 -0.07 -0.04 3.15 2.79 1plsA13 PHE 81 HB3 -0.03 -0.06 -0.24 -0.04 3.06 2.70 1plsA13 PHE 81 HD2 -0.33 -0.03 -0.19 -0.04 7.28 6.69 1plsA13 PHE 81 HE2 -1.38 -0.04 -0.16 -0.04 7.38 5.76 1plsA13 PHE 81 HZ -0.78 -0.03 -0.13 -0.04 7.32 6.34 1plsA13 GLN 82 H -0.85 0.50 0.29 -0.55 8.47 7.86 1plsA13 GLN 82 HA -0.31 0.35 1.15 -0.75 4.36 4.80 1plsA13 GLN 82 HB2 0.47 -0.03 -0.15 -0.04 2.15 2.39 1plsA13 GLN 82 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 1plsA13 GLN 82 HG2 -0.09 0.22 0.03 -0.04 2.40 2.52 1plsA13 GLN 82 HG3 0.09 -0.22 -0.09 -0.04 2.39 2.13 1plsA13 GLN 82 HE21 -0.01 -0.04 -0.09 -0.04 6.97 6.78 1plsA13 GLN 82 HE22 -0.06 0.60 -0.19 -0.04 7.69 7.99 1plsA13 ALA 83 H -0.45 0.35 0.31 -0.55 8.40 8.07 1plsA13 ALA 83 HA -0.83 0.17 0.72 -0.75 4.34 3.65 1plsA13 ALA 83 HB3 -0.36 -0.00 0.03 -0.04 1.41 1.04 1plsA13 ALA 84 H -0.41 0.18 0.10 -0.55 8.40 7.73 1plsA13 ALA 84 HA 0.03 0.18 0.76 -0.75 4.34 4.55 1plsA13 ALA 84 HB3 -0.15 0.03 0.23 -0.04 1.41 1.48 1plsA13 PHE 85 H 0.28 0.36 -0.40 -0.55 8.34 8.04 1plsA13 PHE 85 HA 0.15 0.12 0.36 -0.75 4.62 4.49 1plsA13 PHE 85 HB2 0.01 0.07 -0.63 -0.04 3.15 2.56 1plsA13 PHE 85 HB3 -0.00 -0.43 -0.06 -0.04 3.06 2.52 1plsA13 PHE 85 HD2 0.07 -0.06 0.02 -0.04 7.28 7.26 1plsA13 PHE 85 HE2 0.06 0.02 0.05 -0.04 7.38 7.47 1plsA13 PHE 85 HZ 0.06 0.03 0.05 -0.04 7.32 7.42 1plsA13 LEU 86 H -0.26 0.22 0.18 -0.55 8.37 7.96 1plsA13 LEU 86 HA -1.44 0.19 0.73 -0.75 4.35 3.07 1plsA13 LEU 86 HB2 -0.56 0.10 0.08 -0.04 1.64 1.22 1plsA13 LEU 86 HB3 -0.26 -0.01 0.20 -0.04 1.64 1.53 1plsA13 LEU 86 HG -0.35 -0.04 -0.22 -0.04 1.64 0.99 1plsA13 LEU 86 HD13 -0.10 0.03 -0.01 -0.04 0.93 0.81 1plsA13 LEU 86 HD23 -0.15 -0.05 -0.07 -0.04 0.89 0.58 1plsA13 GLU 87 H -0.20 0.12 0.13 -0.55 8.60 8.10 1plsA13 GLU 87 HA -0.07 0.14 0.40 -0.75 4.29 4.01 1plsA13 GLU 87 HB2 -0.07 -0.00 0.14 -0.04 2.09 2.12 1plsA13 GLU 87 HB3 0.07 0.05 -0.04 -0.04 1.99 2.03 1plsA13 GLU 87 HG2 0.02 0.05 -0.00 -0.04 2.34 2.36 1plsA13 GLU 87 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1plsA13 GLU 88 H 0.14 -0.05 -0.52 -0.55 8.60 7.62 1plsA13 GLU 88 HA 0.15 0.19 0.45 -0.75 4.29 4.32 1plsA13 GLU 88 HB2 0.25 0.06 -0.05 -0.04 2.09 2.31 1plsA13 GLU 88 HB3 0.19 -0.05 -0.19 -0.04 1.99 1.90 1plsA13 GLU 88 HG2 0.25 -0.05 -0.24 -0.04 2.34 2.26 1plsA13 GLU 88 HG3 0.28 0.04 -0.04 -0.04 2.34 2.58 1plsA13 ARG 89 H -0.01 0.23 -0.42 -0.55 8.46 7.70 1plsA13 ARG 89 HA 0.03 0.01 0.36 -0.75 4.34 3.99 1plsA13 ARG 89 HB2 -0.04 0.09 0.25 -0.04 1.90 2.16 1plsA13 ARG 89 HB3 -0.31 0.05 0.26 -0.04 1.80 1.76 1plsA13 ARG 89 HG2 0.06 -0.06 -0.17 -0.04 1.67 1.47 1plsA13 ARG 89 HG3 0.11 0.05 -0.01 -0.04 1.67 1.78 1plsA13 ARG 89 HD2 -0.20 0.03 0.01 -0.04 3.22 3.02 1plsA13 ARG 89 HD3 0.02 -0.00 -0.22 -0.04 3.22 2.97 1plsA13 ASP 90 H -0.09 0.52 -0.14 -0.55 8.40 8.15 1plsA13 ASP 90 HA 0.04 0.03 0.39 -0.75 4.63 4.34 1plsA13 ASP 90 HB2 -0.05 0.10 0.06 -0.04 2.71 2.77 1plsA13 ASP 90 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.66 1plsA13 ALA 91 H 0.06 0.17 -0.77 -0.55 8.40 7.31 1plsA13 ALA 91 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1plsA13 ALA 91 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 1plsA13 TRP 92 H 0.25 0.46 -0.46 -0.55 7.97 7.68 1plsA13 TRP 92 HA -0.08 0.05 0.53 -0.75 4.62 4.37 1plsA13 TRP 92 HB2 -0.01 0.22 0.18 -0.04 3.23 3.58 1plsA13 TRP 92 HB3 -0.17 -0.05 -0.09 -0.04 3.23 2.88 1plsA13 TRP 92 HD1 -0.08 0.23 -0.18 -0.04 7.22 7.15 1plsA13 TRP 92 HE1 -0.19 -0.04 -0.16 -0.04 10.20 9.77 1plsA13 TRP 92 HE3 -0.23 -0.02 -0.09 -0.04 7.59 7.21 1plsA13 TRP 92 HZ2 -0.37 -0.12 -0.16 -0.04 7.44 6.74 1plsA13 TRP 92 HZ3 -0.10 -0.02 -0.19 -0.04 7.13 6.77 1plsA13 TRP 92 HH2 -0.25 0.20 -0.20 -0.04 7.19 6.89 1plsA13 VAL 93 H 0.12 0.37 -0.15 -0.55 8.24 8.03 1plsA13 VAL 93 HA 0.12 0.05 0.48 -0.75 4.13 4.03 1plsA13 VAL 93 HB 0.17 -0.01 -0.01 -0.04 2.12 2.23 1plsA13 VAL 93 HG13 0.08 0.01 -0.08 -0.04 0.97 0.93 1plsA13 VAL 93 HG23 0.06 0.06 -0.05 -0.04 0.95 0.99 1plsA13 ARG 94 H 0.02 0.38 -0.34 -0.55 8.46 7.97 1plsA13 ARG 94 HA 0.01 0.13 0.58 -0.75 4.34 4.30 1plsA13 ARG 94 HB2 -0.02 0.05 0.08 -0.04 1.90 1.96 1plsA13 ARG 94 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 1plsA13 ARG 94 HG2 0.02 0.04 0.00 -0.04 1.67 1.69 1plsA13 ARG 94 HG3 -0.00 -0.04 -0.06 -0.04 1.67 1.53 1plsA13 ARG 94 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1plsA13 ARG 94 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.18 1plsA13 ASP 95 H -0.07 0.31 -0.24 -0.55 8.40 7.85 1plsA13 ASP 95 HA -0.08 0.13 0.57 -0.75 4.63 4.49 1plsA13 ASP 95 HB2 -0.22 0.28 0.18 -0.04 2.71 2.91 1plsA13 ASP 95 HB3 -0.28 -0.02 0.02 -0.04 2.70 2.37 1plsA13 ILE 96 H -0.05 0.45 -0.12 -0.55 8.25 7.98 1plsA13 ILE 96 HA -0.03 0.06 0.44 -0.75 4.18 3.89 1plsA13 ILE 96 HB 0.09 0.18 0.12 -0.04 1.89 2.24 1plsA13 ILE 96 HG12 -0.01 -0.07 0.00 -0.04 1.49 1.37 1plsA13 ILE 96 HG13 0.04 0.08 0.09 -0.04 1.21 1.38 1plsA13 ILE 96 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 1plsA13 ILE 96 HD13 0.26 -0.01 -0.09 -0.04 0.88 1.00 1plsA13 ASN 97 H 0.03 0.22 -0.49 -0.55 8.53 7.73 1plsA13 ASN 97 HA 0.02 0.06 0.50 -0.75 4.76 4.58 1plsA13 ASN 97 HB2 0.06 -0.08 0.10 -0.04 2.88 2.92 1plsA13 ASN 97 HB3 0.03 0.20 0.15 -0.04 2.79 3.13 1plsA13 ASN 97 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 1plsA13 ASN 97 HD22 0.03 0.03 -0.03 -0.04 7.74 7.74 1plsA13 LYS 98 H -0.01 0.22 -0.51 -0.55 8.42 7.57 1plsA13 LYS 98 HA -0.01 0.06 0.41 -0.75 4.32 4.02 1plsA13 LYS 98 HB2 -0.02 0.07 0.18 -0.04 1.87 2.06 1plsA13 LYS 98 HB3 -0.03 -0.01 0.23 -0.04 1.79 1.93 1plsA13 LYS 98 HG2 -0.03 -0.03 -0.10 -0.04 1.46 1.27 1plsA13 LYS 98 HG3 -0.02 -0.05 -0.08 -0.04 1.46 1.28 1plsA13 LYS 98 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1plsA13 LYS 98 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1plsA13 LYS 98 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1plsA13 LYS 98 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1plsA13 ALA 99 H -0.03 0.44 -0.32 -0.55 8.40 7.95 1plsA13 ALA 99 HA -0.02 0.05 0.46 -0.75 4.34 4.07 1plsA13 ALA 99 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1plsA13 ILE 100 H -0.01 0.34 -0.32 -0.55 8.25 7.71 1plsA13 ILE 100 HA -0.02 0.18 0.55 -0.75 4.18 4.14 1plsA13 ILE 100 HB -0.01 0.03 0.15 -0.04 1.89 2.02 1plsA13 ILE 100 HG12 -0.02 0.04 0.09 -0.04 1.49 1.57 1plsA13 ILE 100 HG13 -0.02 -0.09 0.06 -0.04 1.21 1.12 1plsA13 ILE 100 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 1plsA13 ILE 100 HD13 -0.00 -0.08 -0.11 -0.04 0.88 0.65 1plsA13 LYS 101 H -0.01 0.36 -0.50 -0.55 8.42 7.71 1plsA13 LYS 101 HA -0.01 0.08 0.65 -0.75 4.32 4.29 1plsA13 LYS 101 HB2 -0.00 0.30 0.16 -0.04 1.87 2.29 1plsA13 LYS 101 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1plsA13 LYS 101 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.48 1plsA13 LYS 101 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1plsA13 LYS 101 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1plsA13 LYS 101 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1plsA13 LYS 101 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1plsA13 LYS 101 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1plsA13 CYS 102 H -0.01 0.21 -0.52 -0.55 8.50 7.64 1plsA13 CYS 102 HA -0.01 0.13 0.70 -0.75 4.58 4.65 1plsA13 CYS 102 HB2 -0.01 -0.04 0.06 -0.04 2.97 2.94 1plsA13 CYS 102 HB3 -0.01 0.15 0.25 -0.04 2.97 3.32 1plsA13 ILE 103 H -0.01 0.49 -0.02 -0.55 8.25 8.16 1plsA13 ILE 103 HA 0.00 0.08 0.52 -0.75 4.18 4.02 1plsA13 ILE 103 HB -0.01 0.15 0.06 -0.04 1.89 2.05 1plsA13 ILE 103 HG12 -0.01 0.01 0.15 -0.04 1.49 1.60 1plsA13 ILE 103 HG13 -0.01 -0.10 0.06 -0.04 1.21 1.13 1plsA13 ILE 103 HG23 -0.01 -0.04 -0.18 -0.04 0.93 0.67 1plsA13 ILE 103 HD13 0.01 -0.04 0.13 -0.04 0.88 0.93 1plsA13 GLU 104 H -0.01 0.24 -0.44 -0.55 8.60 7.84 1plsA13 GLU 104 HA -0.02 0.05 0.39 -0.75 4.29 3.96 1plsA13 GLU 104 HB2 -0.01 0.10 -0.03 -0.04 2.09 2.11 1plsA13 GLU 104 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.01 1plsA13 GLU 104 HG2 -0.01 -0.10 0.06 -0.04 2.34 2.25 1plsA13 GLU 104 HG3 -0.01 0.19 0.18 -0.04 2.34 2.65 1plsA13 GLY 105 H -0.01 0.22 -1.00 -0.55 8.43 7.09 1plsA13 GLY 105 HA2 -0.03 0.15 0.77 -0.51 4.01 4.39 1plsA13 GLY 105 HA3 -0.02 0.00 0.26 -0.51 4.01 3.74 1plsA13 LEU 106 H -0.01 0.26 -0.21 -0.55 8.37 7.86 1plsA13 LEU 106 HA 0.00 0.13 0.77 -0.75 4.35 4.49 1plsA13 LEU 106 HB2 0.01 0.10 0.25 -0.04 1.64 1.95 1plsA13 LEU 106 HB3 0.05 -0.08 0.31 -0.04 1.64 1.88 1plsA13 LEU 106 HG 0.01 0.06 -0.03 -0.04 1.64 1.64 1plsA13 LEU 106 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1plsA13 LEU 106 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1plsA13 GLU 107 H -0.06 0.32 -0.56 -0.55 8.60 7.76 1plsA13 GLU 107 HA -0.16 0.12 0.67 -0.75 4.29 4.17 1plsA13 GLU 107 HB2 -0.15 -0.02 0.12 -0.04 2.09 2.00 1plsA13 GLU 107 HB3 -0.19 0.01 0.11 -0.04 1.99 1.89 1plsA13 GLU 107 HG2 -0.09 -0.02 -0.04 -0.04 2.34 2.15 1plsA13 GLU 107 HG3 -0.07 -0.01 -0.30 -0.04 2.34 1.92 1plsA13 HIS 108 H 0.01 0.31 -0.22 -0.55 8.41 7.96 1plsA13 HIS 108 HA -0.04 0.01 0.26 -0.75 4.63 4.11 1plsA13 HIS 108 HB2 -0.10 -0.04 0.06 -0.04 3.26 3.13 1plsA13 HIS 108 HB3 -0.04 0.02 0.07 -0.04 3.20 3.21 1plsA13 HIS 108 HD2 0.00 0.15 0.10 -0.04 6.97 7.18 1plsA13 HIS 108 HE1 0.14 -0.03 -0.08 -0.04 7.75 7.75 1plsA13 HIS 109 H 0.05 0.20 0.15 -0.55 8.41 8.27 1plsA13 HIS 109 HA -0.01 0.10 0.55 -0.75 4.63 4.52 1plsA13 HIS 109 HB2 -0.07 0.11 -0.29 -0.04 3.26 2.97 1plsA13 HIS 109 HB3 -0.01 -0.14 -0.13 -0.04 3.20 2.88 1plsA13 HIS 109 HD2 0.05 0.02 -0.03 -0.04 6.97 6.96 1plsA13 HIS 109 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 1plsA13 HIS 110 H -0.04 0.21 0.04 -0.55 8.41 8.08 1plsA13 HIS 110 HA 0.03 0.19 0.76 -0.75 4.63 4.85 1plsA13 HIS 110 HB2 -0.16 0.02 0.14 -0.04 3.26 3.22 1plsA13 HIS 110 HB3 -0.05 0.02 0.19 -0.04 3.20 3.31 1plsA13 HIS 110 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.92 1plsA13 HIS 110 HE1 0.19 0.05 -0.10 -0.04 7.75 7.84 1plsA13 HIS 111 H 0.09 0.20 -0.70 -0.55 8.41 7.45 1plsA13 HIS 111 HA -0.31 0.22 0.85 -0.75 4.63 4.64 1plsA13 HIS 111 HB2 -0.07 -0.07 -0.05 -0.04 3.26 3.03 1plsA13 HIS 111 HB3 -0.09 0.09 0.16 -0.04 3.20 3.31 1plsA13 HIS 111 HD2 -0.05 -0.00 -0.01 -0.04 6.97 6.86 1plsA13 HIS 111 HE1 -0.09 -0.02 0.02 -0.04 7.75 7.61 1plsA13 HIS 112 H 0.24 0.14 -0.33 -0.55 8.41 7.92 1plsA13 HIS 112 HA 0.09 0.00 0.34 -0.75 4.63 4.31 1plsA13 HIS 112 HB2 0.11 0.07 0.47 -0.04 3.26 3.88 1plsA13 HIS 112 HB3 0.08 -0.05 0.05 -0.04 3.20 3.25 1plsA13 HIS 112 HD2 0.06 -0.01 -0.03 -0.04 6.97 6.94 1plsA13 HIS 112 HE1 0.12 0.01 -0.04 -0.04 7.75 7.79 1plsA13 HIS 113 H 0.22 0.56 -0.03 -0.55 8.41 8.61 1plsA13 HIS 113 HA 0.07 0.20 0.51 -0.75 4.63 4.65 1plsA13 HIS 113 HB2 0.07 0.02 -0.25 -0.04 3.26 3.06 1plsA13 HIS 113 HB3 0.05 0.00 0.02 -0.04 3.20 3.23 1plsA13 HIS 113 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 1plsA13 HIS 113 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73