============================================================================= 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 7.027 9.057 8.145 -99.200 -91.000 PHE 18 1.000 22.723 2.110 -11.579 -99.200 -91.000 TRP 21 1.040 14.623 -0.901 -1.380 -99.200 -91.000 TRP6 21 1.020 12.461 -1.626 -0.646 -99.200 -91.000 TRP 25 1.040 1.557 10.922 2.294 -99.200 -91.000 TRP6 25 1.020 1.843 11.148 4.664 -99.200 -91.000 PHE 35 1.000 2.686 4.075 -4.253 -99.200 -91.000 TYR 36 0.840 -0.306 11.043 -3.427 -99.200 -91.000 PHE 62 1.000 15.851 -4.907 -1.597 -99.200 -91.000 PHE 67 1.000 11.590 -4.373 11.216 -99.200 -91.000 PHE 69 1.000 3.807 -3.536 1.491 -99.200 -91.000 HIS 79 0.900 2.795 -1.542 -6.062 -99.200 -91.000 PHE 80 1.000 9.331 -5.316 -5.061 -99.200 -91.000 PHE 81 1.000 5.329 -0.122 3.260 -99.200 -91.000 PHE 85 1.000 9.240 1.765 14.375 -99.200 -91.000 TRP 92 1.040 2.174 1.756 7.201 -99.200 -91.000 TRP6 92 1.020 1.393 2.878 5.230 -99.200 -91.000 HIS 108 0.900 -26.060 -1.852 2.258 -99.200 -91.000 HIS 109 0.900 -25.476 -2.142 -7.039 -99.200 -91.000 HIS 110 0.900 -30.639 -6.380 -5.520 -99.200 -91.000 HIS 111 0.900 -32.866 -3.983 0.473 -99.200 -91.000 HIS 112 0.900 -27.677 3.694 -3.272 -99.200 -91.000 HIS 113 0.900 -27.755 3.071 4.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA4 MET 1 HA 0.02 -0.04 0.16 -0.75 4.52 3.90 1plsA4 MET 1 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1plsA4 MET 1 HB3 0.01 -0.03 0.18 -0.04 2.03 2.15 1plsA4 MET 1 HG2 0.03 0.01 0.03 -0.04 2.63 2.66 1plsA4 MET 1 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 1plsA4 MET 1 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.02 1plsA4 GLU 2 H 0.01 0.24 0.16 -0.55 8.60 8.47 1plsA4 GLU 2 HA 0.01 0.10 0.75 -0.75 4.29 4.39 1plsA4 GLU 2 HB2 0.01 -0.07 0.05 -0.04 2.09 2.03 1plsA4 GLU 2 HB3 0.01 0.02 -0.19 -0.04 1.99 1.79 1plsA4 GLU 2 HG2 0.01 -0.01 0.01 -0.04 2.34 2.32 1plsA4 GLU 2 HG3 0.01 0.23 -0.25 -0.04 2.34 2.30 1plsA4 PRO 3 HA 0.03 0.04 0.25 -0.51 4.44 4.25 1plsA4 PRO 3 HB2 0.03 0.00 0.13 -0.04 2.28 2.40 1plsA4 PRO 3 HB3 0.03 -0.00 0.14 -0.04 2.02 2.15 1plsA4 PRO 3 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1plsA4 PRO 3 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1plsA4 PRO 3 HD2 0.01 0.12 0.13 -0.04 3.68 3.91 1plsA4 PRO 3 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 1plsA4 LYS 4 H 0.04 0.02 0.06 -0.55 8.42 7.99 1plsA4 LYS 4 HA 0.05 -0.07 0.38 -0.75 4.32 3.93 1plsA4 LYS 4 HB2 0.02 -0.01 -0.62 -0.04 1.87 1.22 1plsA4 LYS 4 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 1plsA4 LYS 4 HG2 0.03 -0.02 0.03 -0.04 1.46 1.47 1plsA4 LYS 4 HG3 0.03 -0.05 -0.05 -0.04 1.46 1.34 1plsA4 LYS 4 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1plsA4 LYS 4 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1plsA4 LYS 4 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.92 1plsA4 LYS 4 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 1plsA4 ARG 5 H 0.07 0.00 0.04 -0.55 8.46 8.03 1plsA4 ARG 5 HA 0.03 0.06 0.40 -0.75 4.34 4.07 1plsA4 ARG 5 HB2 0.07 -0.03 -0.17 -0.04 1.90 1.73 1plsA4 ARG 5 HB3 0.04 -0.00 -0.35 -0.04 1.80 1.45 1plsA4 ARG 5 HG2 0.14 0.06 -0.09 -0.04 1.67 1.74 1plsA4 ARG 5 HG3 0.09 -0.02 -0.12 -0.04 1.67 1.59 1plsA4 ARG 5 HD2 0.14 -0.08 0.06 -0.04 3.22 3.29 1plsA4 ARG 5 HD3 0.22 0.01 -0.01 -0.04 3.22 3.40 1plsA4 ILE 6 H -0.03 0.07 0.22 -0.55 8.25 7.96 1plsA4 ILE 6 HA -0.06 0.07 0.40 -0.75 4.18 3.84 1plsA4 ILE 6 HB -0.09 0.32 0.22 -0.04 1.89 2.30 1plsA4 ILE 6 HG12 -0.03 -0.18 0.20 -0.04 1.49 1.44 1plsA4 ILE 6 HG13 -0.04 0.00 -0.02 -0.04 1.21 1.11 1plsA4 ILE 6 HG23 -0.11 -0.03 -0.06 -0.04 0.93 0.68 1plsA4 ILE 6 HD13 -0.03 0.02 0.05 -0.04 0.88 0.88 1plsA4 ARG 7 H -0.16 0.34 -0.08 -0.55 8.46 8.01 1plsA4 ARG 7 HA -0.30 0.19 0.78 -0.75 4.34 4.26 1plsA4 ARG 7 HB2 -0.51 0.08 -0.15 -0.04 1.90 1.28 1plsA4 ARG 7 HB3 -0.70 -0.07 0.07 -0.04 1.80 1.05 1plsA4 ARG 7 HG2 -2.61 -0.07 -0.08 -0.04 1.67 -1.14 1plsA4 ARG 7 HG3 -1.26 0.03 -0.39 -0.04 1.67 0.01 1plsA4 ARG 7 HD2 -0.58 0.05 -0.03 -0.04 3.22 2.62 1plsA4 ARG 7 HD3 -1.03 -0.07 -0.11 -0.04 3.22 1.97 1plsA4 GLU 8 H -0.11 0.26 0.07 -0.55 8.60 8.27 1plsA4 GLU 8 HA -0.09 0.40 1.27 -0.75 4.29 5.12 1plsA4 GLU 8 HB2 0.36 0.05 0.03 -0.04 2.09 2.49 1plsA4 GLU 8 HB3 0.17 -0.09 -0.00 -0.04 1.99 2.02 1plsA4 GLU 8 HG2 0.18 -0.03 0.02 -0.04 2.34 2.46 1plsA4 GLU 8 HG3 0.11 -0.00 0.21 -0.04 2.34 2.62 1plsA4 GLY 9 H -0.49 0.55 0.31 -0.55 8.43 8.26 1plsA4 GLY 9 HA2 -0.33 0.11 0.54 -0.51 4.01 3.82 1plsA4 GLY 9 HA3 0.10 -0.02 0.35 -0.51 4.01 3.93 1plsA4 TYR 10 H -0.41 0.16 0.09 -0.55 8.29 7.57 1plsA4 TYR 10 HA -0.10 0.28 1.06 -0.75 4.56 5.05 1plsA4 TYR 10 HB2 0.18 0.03 0.01 -0.04 3.06 3.24 1plsA4 TYR 10 HB3 0.59 -0.03 -0.12 -0.04 2.98 3.39 1plsA4 TYR 10 HD2 0.17 -0.03 0.03 -0.04 7.15 7.28 1plsA4 TYR 10 HE2 0.08 0.01 0.06 -0.04 6.85 6.96 1plsA4 LEU 11 H -0.34 0.25 0.19 -0.55 8.37 7.92 1plsA4 LEU 11 HA -0.54 0.24 1.07 -0.75 4.35 4.37 1plsA4 LEU 11 HB2 -0.57 -0.01 -0.04 -0.04 1.64 0.98 1plsA4 LEU 11 HB3 -1.41 0.25 0.09 -0.04 1.64 0.53 1plsA4 LEU 11 HG -1.77 -0.05 -0.11 -0.04 1.64 -0.33 1plsA4 LEU 11 HD13 -0.87 -0.02 -0.24 -0.04 0.93 -0.24 1plsA4 LEU 11 HD23 -1.84 -0.01 -0.14 -0.04 0.89 -1.14 1plsA4 VAL 12 H -0.38 0.42 0.33 -0.55 8.24 8.06 1plsA4 VAL 12 HA -0.05 0.20 0.75 -0.75 4.13 4.28 1plsA4 VAL 12 HB 0.03 -0.01 -0.29 -0.04 2.12 1.80 1plsA4 VAL 12 HG13 -0.03 -0.04 0.05 -0.04 0.97 0.90 1plsA4 VAL 12 HG23 0.27 0.08 -0.61 -0.04 0.95 0.65 1plsA4 LYS 13 H -0.08 0.55 0.08 -0.55 8.42 8.42 1plsA4 LYS 13 HA -0.20 0.20 0.95 -0.75 4.32 4.51 1plsA4 LYS 13 HB2 -0.23 -0.03 -0.35 -0.04 1.87 1.22 1plsA4 LYS 13 HB3 -0.26 0.05 -0.03 -0.04 1.79 1.50 1plsA4 LYS 13 HG2 -0.23 0.02 -0.05 -0.04 1.46 1.16 1plsA4 LYS 13 HG3 -0.01 0.04 -0.21 -0.04 1.46 1.24 1plsA4 LYS 13 HD2 -0.82 0.02 -0.18 -0.04 1.69 0.66 1plsA4 LYS 13 HD3 -0.47 -0.01 -0.14 -0.04 1.68 1.02 1plsA4 LYS 13 HE2 0.09 -0.05 -0.39 -0.04 2.99 2.61 1plsA4 LYS 13 HE3 -0.15 -0.01 -0.22 -0.04 2.99 2.57 1plsA4 LYS 14 H -1.33 0.41 0.25 -0.55 8.42 7.19 1plsA4 LYS 14 HA -1.19 0.29 0.56 -0.75 4.32 3.22 1plsA4 LYS 14 HB2 -1.29 -0.05 0.21 -0.04 1.87 0.70 1plsA4 LYS 14 HB3 -0.35 0.03 0.04 -0.04 1.79 1.47 1plsA4 LYS 14 HG2 -0.52 -0.18 0.13 -0.04 1.46 0.85 1plsA4 LYS 14 HG3 -1.99 0.17 0.09 -0.04 1.46 -0.32 1plsA4 LYS 14 HD2 -0.31 -0.01 -0.06 -0.04 1.69 1.27 1plsA4 LYS 14 HD3 -0.53 -0.06 0.01 -0.04 1.68 1.06 1plsA4 LYS 14 HE2 -0.09 -0.09 0.00 -0.04 2.99 2.77 1plsA4 LYS 14 HE3 -0.14 -0.04 -0.02 -0.04 2.99 2.76 1plsA4 GLY 15 H -0.31 0.00 0.16 -0.55 8.43 7.74 1plsA4 GLY 15 HA2 -0.11 0.31 0.85 -0.51 4.01 4.55 1plsA4 GLY 15 HA3 -0.09 -0.07 0.41 -0.51 4.01 3.75 1plsA4 SER 16 H -0.03 0.18 0.07 -0.55 8.46 8.13 1plsA4 SER 16 HA -0.03 0.17 0.79 -0.75 4.49 4.66 1plsA4 SER 16 HB2 -0.01 0.01 0.25 -0.04 3.95 4.16 1plsA4 SER 16 HB3 -0.02 0.05 0.11 -0.04 3.93 4.03 1plsA4 VAL 17 H 0.00 0.09 -0.12 -0.55 8.24 7.67 1plsA4 VAL 17 HA -0.01 0.14 0.68 -0.75 4.13 4.18 1plsA4 VAL 17 HB 0.05 0.12 -0.15 -0.04 2.12 2.10 1plsA4 VAL 17 HG13 0.08 -0.02 0.03 -0.04 0.97 1.02 1plsA4 VAL 17 HG23 0.23 0.01 -0.07 -0.04 0.95 1.08 1plsA4 PHE 18 H -0.19 0.20 0.07 -0.55 8.34 7.87 1plsA4 PHE 18 HA 0.03 0.03 0.30 -0.75 4.62 4.23 1plsA4 PHE 18 HB2 0.02 0.14 -0.41 -0.04 3.15 2.87 1plsA4 PHE 18 HB3 0.04 0.05 0.17 -0.04 3.06 3.27 1plsA4 PHE 18 HD2 0.02 -0.00 -0.07 -0.04 7.28 7.19 1plsA4 PHE 18 HE2 0.01 0.01 -0.01 -0.04 7.38 7.36 1plsA4 PHE 18 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1plsA4 ASN 19 H 0.04 -0.11 -0.61 -0.55 8.53 7.30 1plsA4 ASN 19 HA 0.00 -0.06 0.26 -0.75 4.76 4.21 1plsA4 ASN 19 HB2 0.19 0.17 -0.03 -0.04 2.88 3.16 1plsA4 ASN 19 HB3 0.20 -0.01 0.01 -0.04 2.79 2.96 1plsA4 ASN 19 HD21 0.12 0.02 -0.06 -0.04 7.03 7.07 1plsA4 ASN 19 HD22 0.04 0.00 -0.06 -0.04 7.74 7.68 1plsA4 THR 20 H -0.07 -0.10 0.05 -0.55 8.28 7.61 1plsA4 THR 20 HA 0.20 0.29 0.86 -0.75 4.39 4.99 1plsA4 THR 20 HB 0.06 -0.07 0.04 -0.04 4.32 4.31 1plsA4 THR 20 HG23 0.11 0.11 -0.15 -0.04 1.22 1.25 1plsA4 TRP 21 H 0.20 0.21 -0.02 -0.55 7.97 7.81 1plsA4 TRP 21 HA -0.07 0.15 0.54 -0.75 4.62 4.49 1plsA4 TRP 21 HB2 -0.02 -0.00 -0.00 -0.04 3.23 3.16 1plsA4 TRP 21 HB3 -0.07 -0.00 -0.06 -0.04 3.23 3.06 1plsA4 TRP 21 HD1 -0.10 -0.03 -0.53 -0.04 7.22 6.52 1plsA4 TRP 21 HE1 -2.13 -0.04 -0.14 -0.04 10.20 7.85 1plsA4 TRP 21 HE3 -0.12 -0.01 -0.34 -0.04 7.59 7.08 1plsA4 TRP 21 HZ2 -0.85 -0.07 -0.08 -0.04 7.44 6.39 1plsA4 TRP 21 HZ3 0.01 -0.16 -0.57 -0.04 7.13 6.38 1plsA4 TRP 21 HH2 0.16 -0.08 -0.31 -0.04 7.19 6.91 1plsA4 LYS 22 H -0.03 0.25 -0.01 -0.55 8.42 8.08 1plsA4 LYS 22 HA 0.07 0.19 0.93 -0.75 4.32 4.77 1plsA4 LYS 22 HB2 0.02 0.09 0.08 -0.04 1.87 2.02 1plsA4 LYS 22 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 1plsA4 LYS 22 HG2 0.05 -0.03 -0.22 -0.04 1.46 1.22 1plsA4 LYS 22 HG3 0.00 -0.06 -0.04 -0.04 1.46 1.32 1plsA4 LYS 22 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 1plsA4 LYS 22 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 1plsA4 LYS 22 HE2 0.03 -0.08 -0.04 -0.04 2.99 2.86 1plsA4 LYS 22 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1plsA4 PRO 23 HA 0.01 -0.00 0.17 -0.51 4.44 4.10 1plsA4 PRO 23 HB2 0.09 0.01 -0.07 -0.04 2.28 2.27 1plsA4 PRO 23 HB3 0.09 0.06 -0.00 -0.04 2.02 2.13 1plsA4 PRO 23 HG2 0.06 0.02 0.07 -0.04 2.03 2.13 1plsA4 PRO 23 HG3 0.05 0.05 0.07 -0.04 2.03 2.15 1plsA4 PRO 23 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 1plsA4 PRO 23 HD3 0.06 0.22 0.28 -0.04 3.65 4.18 1plsA4 MET 24 H 0.06 0.32 0.08 -0.55 8.47 8.39 1plsA4 MET 24 HA 0.17 -0.02 0.55 -0.75 4.52 4.47 1plsA4 MET 24 HB2 0.13 0.07 0.16 -0.04 2.15 2.47 1plsA4 MET 24 HB3 0.03 0.15 -0.16 -0.04 2.03 2.01 1plsA4 MET 24 HG2 -0.08 0.22 -0.04 -0.04 2.63 2.68 1plsA4 MET 24 HG3 -0.03 0.04 -0.42 -0.04 2.56 2.10 1plsA4 MET 24 HE3 0.02 -0.01 -0.17 -0.04 2.10 1.91 1plsA4 TRP 25 H 0.40 0.28 0.35 -0.55 7.97 8.46 1plsA4 TRP 25 HA 0.20 0.12 0.91 -0.75 4.62 5.10 1plsA4 TRP 25 HB2 0.17 -0.06 -0.30 -0.04 3.23 3.00 1plsA4 TRP 25 HB3 0.29 0.06 -0.53 -0.04 3.23 3.01 1plsA4 TRP 25 HD1 0.53 -0.06 -0.30 -0.04 7.22 7.35 1plsA4 TRP 25 HE1 0.24 -0.00 -0.02 -0.04 10.20 10.37 1plsA4 TRP 25 HE3 0.23 -0.05 -0.16 -0.04 7.59 7.57 1plsA4 TRP 25 HZ2 0.16 -0.02 -0.10 -0.04 7.44 7.44 1plsA4 TRP 25 HZ3 0.28 -0.04 -0.17 -0.04 7.13 7.16 1plsA4 TRP 25 HH2 0.19 0.02 -0.10 -0.04 7.19 7.26 1plsA4 VAL 26 H -0.96 0.51 0.30 -0.55 8.24 7.54 1plsA4 VAL 26 HA 0.18 -0.01 0.83 -0.75 4.13 4.38 1plsA4 VAL 26 HB 0.03 0.14 -0.17 -0.04 2.12 2.09 1plsA4 VAL 26 HG13 -0.34 0.03 -0.10 -0.04 0.97 0.52 1plsA4 VAL 26 HG23 0.29 -0.02 -0.24 -0.04 0.95 0.94 1plsA4 VAL 27 H 0.12 0.45 0.11 -0.55 8.24 8.37 1plsA4 VAL 27 HA 0.05 0.22 1.02 -0.75 4.13 4.66 1plsA4 VAL 27 HB 0.19 -0.07 -0.01 -0.04 2.12 2.19 1plsA4 VAL 27 HG13 0.52 0.03 -0.09 -0.04 0.97 1.39 1plsA4 VAL 27 HG23 0.31 -0.02 0.25 -0.04 0.95 1.45 1plsA4 LEU 28 H -0.03 0.63 0.13 -0.55 8.37 8.55 1plsA4 LEU 28 HA 0.01 -0.00 0.85 -0.75 4.35 4.45 1plsA4 LEU 28 HB2 -0.04 0.11 0.02 -0.04 1.64 1.70 1plsA4 LEU 28 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 1plsA4 LEU 28 HG -0.22 -0.11 0.33 -0.04 1.64 1.60 1plsA4 LEU 28 HD13 -0.20 -0.02 -0.24 -0.04 0.93 0.43 1plsA4 LEU 28 HD23 -0.41 0.06 0.03 -0.04 0.89 0.53 1plsA4 LEU 29 H -0.00 0.29 0.45 -0.55 8.37 8.57 1plsA4 LEU 29 HA -0.01 -0.17 0.80 -0.75 4.35 4.21 1plsA4 LEU 29 HB2 0.01 0.06 0.03 -0.04 1.64 1.69 1plsA4 LEU 29 HB3 0.01 0.01 0.13 -0.04 1.64 1.76 1plsA4 LEU 29 HG 0.04 -0.12 -0.22 -0.04 1.64 1.31 1plsA4 LEU 29 HD13 0.04 0.04 -0.01 -0.04 0.93 0.96 1plsA4 LEU 29 HD23 0.06 0.03 -0.10 -0.04 0.89 0.83 1plsA4 GLU 30 H -0.01 0.20 0.24 -0.55 8.60 8.49 1plsA4 GLU 30 HA -0.02 0.10 0.52 -0.75 4.29 4.14 1plsA4 GLU 30 HB2 -0.00 0.00 0.20 -0.04 2.09 2.25 1plsA4 GLU 30 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 1plsA4 GLU 30 HG2 -0.02 -0.07 0.15 -0.04 2.34 2.36 1plsA4 GLU 30 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1plsA4 ASP 31 H 0.00 -0.01 -0.24 -0.55 8.40 7.60 1plsA4 ASP 31 HA 0.00 0.25 0.77 -0.75 4.63 4.89 1plsA4 ASP 31 HB2 0.01 -0.06 0.04 -0.04 2.71 2.67 1plsA4 ASP 31 HB3 0.01 -0.02 0.12 -0.04 2.70 2.77 1plsA4 GLY 32 H -0.01 0.37 -0.50 -0.55 8.43 7.74 1plsA4 GLY 32 HA2 -0.03 -0.05 0.28 -0.51 4.01 3.70 1plsA4 GLY 32 HA3 -0.03 0.10 0.59 -0.51 4.01 4.16 1plsA4 ILE 33 H -0.07 0.42 0.18 -0.55 8.25 8.23 1plsA4 ILE 33 HA -0.03 -0.01 1.08 -0.75 4.18 4.47 1plsA4 ILE 33 HB -0.07 0.03 0.19 -0.04 1.89 2.00 1plsA4 ILE 33 HG12 0.00 -0.06 -0.03 -0.04 1.49 1.36 1plsA4 ILE 33 HG13 -0.02 0.31 -0.50 -0.04 1.21 0.96 1plsA4 ILE 33 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.77 1plsA4 ILE 33 HD13 -0.04 0.05 -0.20 -0.04 0.88 0.66 1plsA4 GLU 34 H -0.06 0.53 0.23 -0.55 8.60 8.75 1plsA4 GLU 34 HA -0.46 0.12 1.02 -0.75 4.29 4.21 1plsA4 GLU 34 HB2 -0.32 0.02 -0.04 -0.04 2.09 1.71 1plsA4 GLU 34 HB3 -0.15 0.03 -0.08 -0.04 1.99 1.74 1plsA4 GLU 34 HG2 -0.02 -0.04 0.12 -0.04 2.34 2.36 1plsA4 GLU 34 HG3 0.06 -0.00 0.15 -0.04 2.34 2.50 1plsA4 PHE 35 H -1.18 0.53 0.28 -0.55 8.34 7.42 1plsA4 PHE 35 HA -0.29 0.02 1.08 -0.75 4.62 4.67 1plsA4 PHE 35 HB2 -0.03 0.45 0.24 -0.04 3.15 3.76 1plsA4 PHE 35 HB3 -0.07 -0.21 0.04 -0.04 3.06 2.78 1plsA4 PHE 35 HD2 -0.07 -0.07 -0.20 -0.04 7.28 6.90 1plsA4 PHE 35 HE2 -0.13 -0.06 -0.18 -0.04 7.38 6.97 1plsA4 PHE 35 HZ 0.10 -0.04 -0.14 -0.04 7.32 7.20 1plsA4 TYR 36 H 0.51 0.31 0.03 -0.55 8.29 8.59 1plsA4 TYR 36 HA 0.25 -0.05 0.94 -0.75 4.56 4.95 1plsA4 TYR 36 HB2 0.18 -0.17 -0.13 -0.04 3.06 2.91 1plsA4 TYR 36 HB3 0.13 0.33 0.13 -0.04 2.98 3.52 1plsA4 TYR 36 HD2 0.30 0.00 -0.61 -0.04 7.15 6.80 1plsA4 TYR 36 HE2 0.24 -0.00 -0.10 -0.04 6.85 6.94 1plsA4 LYS 37 H 0.32 0.14 0.15 -0.55 8.42 8.47 1plsA4 LYS 37 HA 0.23 0.16 0.83 -0.75 4.32 4.78 1plsA4 LYS 37 HB2 0.15 0.05 0.18 -0.04 1.87 2.20 1plsA4 LYS 37 HB3 0.11 -0.08 0.14 -0.04 1.79 1.92 1plsA4 LYS 37 HG2 0.11 -0.02 0.00 -0.04 1.46 1.51 1plsA4 LYS 37 HG3 0.11 0.11 0.10 -0.04 1.46 1.73 1plsA4 LYS 37 HD2 0.07 0.02 0.03 -0.04 1.69 1.78 1plsA4 LYS 37 HD3 0.07 -0.04 0.02 -0.04 1.68 1.69 1plsA4 LYS 37 HE2 0.06 0.06 0.00 -0.04 2.99 3.07 1plsA4 LYS 37 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 1plsA4 LYS 38 H 0.12 0.01 0.07 -0.55 8.42 8.06 1plsA4 LYS 38 HA 0.03 0.26 0.65 -0.75 4.32 4.51 1plsA4 LYS 38 HB2 -0.03 0.03 0.15 -0.04 1.87 1.98 1plsA4 LYS 38 HB3 -0.16 -0.21 0.12 -0.04 1.79 1.50 1plsA4 LYS 38 HG2 -0.12 -0.01 0.10 -0.04 1.46 1.38 1plsA4 LYS 38 HG3 -0.03 0.12 0.04 -0.04 1.46 1.54 1plsA4 LYS 38 HD2 -0.02 0.07 0.00 -0.04 1.69 1.70 1plsA4 LYS 38 HD3 -0.04 -0.04 0.05 -0.04 1.68 1.61 1plsA4 LYS 38 HE2 -0.09 -0.03 0.03 -0.04 2.99 2.87 1plsA4 LYS 38 HE3 -0.05 0.05 0.01 -0.04 2.99 2.97 1plsA4 LYS 39 H -0.47 0.18 0.11 -0.55 8.42 7.69 1plsA4 LYS 39 HA -3.08 0.12 0.28 -0.75 4.32 0.88 1plsA4 LYS 39 HB2 -1.23 0.05 0.10 -0.04 1.87 0.76 1plsA4 LYS 39 HB3 -0.54 -0.06 0.09 -0.04 1.79 1.23 1plsA4 LYS 39 HG2 -0.29 -0.03 -0.21 -0.04 1.46 0.89 1plsA4 LYS 39 HG3 -0.36 0.04 0.08 -0.04 1.46 1.17 1plsA4 LYS 39 HD2 -0.24 -0.01 -0.01 -0.04 1.69 1.39 1plsA4 LYS 39 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 1plsA4 LYS 39 HE2 -1.34 0.01 0.01 -0.04 2.99 1.63 1plsA4 LYS 39 HE3 -0.51 -0.01 0.01 -0.04 2.99 2.44 1plsA4 SER 40 H -0.32 -0.23 -0.76 -0.55 8.46 6.60 1plsA4 SER 40 HA -1.16 0.26 0.64 -0.75 4.49 3.48 1plsA4 SER 40 HB2 -0.26 -0.13 -0.01 -0.04 3.95 3.50 1plsA4 SER 40 HB3 -0.34 0.08 0.01 -0.04 3.93 3.64 1plsA4 ASP 41 H -0.21 0.04 0.04 -0.55 8.40 7.73 1plsA4 ASP 41 HA -0.06 0.05 0.34 -0.75 4.63 4.21 1plsA4 ASP 41 HB2 0.07 -0.38 0.11 -0.04 2.71 2.46 1plsA4 ASP 41 HB3 0.08 0.35 -0.17 -0.04 2.70 2.93 1plsA4 ASN 42 H -0.20 -0.09 -0.79 -0.55 8.53 6.89 1plsA4 ASN 42 HA -0.07 -0.00 0.19 -0.75 4.76 4.12 1plsA4 ASN 42 HB2 -0.05 -0.13 -0.23 -0.04 2.88 2.43 1plsA4 ASN 42 HB3 -0.02 0.15 0.00 -0.04 2.79 2.88 1plsA4 ASN 42 HD21 -0.01 0.02 0.03 -0.04 7.03 7.04 1plsA4 ASN 42 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1plsA4 SER 43 H 0.01 0.16 -0.93 -0.55 8.46 7.15 1plsA4 SER 43 HA 0.11 0.05 0.42 -0.75 4.49 4.32 1plsA4 SER 43 HB2 0.05 0.13 -0.31 -0.04 3.95 3.77 1plsA4 SER 43 HB3 0.09 -0.10 0.01 -0.04 3.93 3.88 1plsA4 PRO 44 HA 0.10 0.08 0.36 -0.51 4.44 4.47 1plsA4 PRO 44 HB2 -0.23 -0.02 -0.15 -0.04 2.28 1.84 1plsA4 PRO 44 HB3 -0.23 -0.00 -0.07 -0.04 2.02 1.68 1plsA4 PRO 44 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 1plsA4 PRO 44 HG3 0.03 0.03 -0.00 -0.04 2.03 2.05 1plsA4 PRO 44 HD2 0.09 0.14 0.15 -0.04 3.68 4.02 1plsA4 PRO 44 HD3 0.21 0.11 0.01 -0.04 3.65 3.94 1plsA4 LYS 45 H 0.07 0.37 0.43 -0.55 8.42 8.73 1plsA4 LYS 45 HA 0.07 0.13 0.67 -0.75 4.32 4.44 1plsA4 LYS 45 HB2 0.13 -0.03 0.09 -0.04 1.87 2.03 1plsA4 LYS 45 HB3 0.23 -0.02 0.17 -0.04 1.79 2.13 1plsA4 LYS 45 HG2 0.32 0.05 -0.20 -0.04 1.46 1.60 1plsA4 LYS 45 HG3 0.15 -0.02 -0.02 -0.04 1.46 1.53 1plsA4 LYS 45 HD2 0.08 -0.05 0.01 -0.04 1.69 1.68 1plsA4 LYS 45 HD3 0.11 -0.04 -0.00 -0.04 1.68 1.71 1plsA4 LYS 45 HE2 0.10 0.05 -0.08 -0.04 2.99 3.02 1plsA4 LYS 45 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 1plsA4 GLY 46 H -0.34 0.25 0.01 -0.55 8.43 7.81 1plsA4 GLY 46 HA2 -0.11 0.06 0.48 -0.51 4.01 3.93 1plsA4 GLY 46 HA3 0.18 0.05 0.28 -0.51 4.01 4.01 1plsA4 MET 47 H -0.26 0.21 0.10 -0.55 8.47 7.98 1plsA4 MET 47 HA -0.69 0.09 1.15 -0.75 4.52 4.31 1plsA4 MET 47 HB2 -0.18 -0.03 0.11 -0.04 2.15 2.01 1plsA4 MET 47 HB3 -0.23 0.14 0.10 -0.04 2.03 2.00 1plsA4 MET 47 HG2 -0.30 -0.03 -0.03 -0.04 2.63 2.23 1plsA4 MET 47 HG3 -0.41 -0.19 -0.47 -0.04 2.56 1.46 1plsA4 MET 47 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.90 1plsA4 ILE 48 H -0.26 0.23 0.15 -0.55 8.25 7.83 1plsA4 ILE 48 HA -0.14 0.14 0.74 -0.75 4.18 4.17 1plsA4 ILE 48 HB -0.13 -0.04 0.08 -0.04 1.89 1.75 1plsA4 ILE 48 HG12 -1.23 0.01 -0.12 -0.04 1.49 0.10 1plsA4 ILE 48 HG13 -0.30 -0.05 -0.20 -0.04 1.21 0.63 1plsA4 ILE 48 HG23 -0.18 0.02 -0.06 -0.04 0.93 0.66 1plsA4 ILE 48 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1plsA4 PRO 49 HA -0.05 0.10 0.49 -0.51 4.44 4.47 1plsA4 PRO 49 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.20 1plsA4 PRO 49 HB3 -0.03 0.12 0.12 -0.04 2.02 2.18 1plsA4 PRO 49 HG2 -0.02 -0.14 0.16 -0.04 2.03 1.99 1plsA4 PRO 49 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 1plsA4 PRO 49 HD2 -0.02 -0.00 0.32 -0.04 3.68 3.93 1plsA4 PRO 49 HD3 -0.04 0.40 0.35 -0.04 3.65 4.33 1plsA4 LEU 50 H -0.03 0.23 0.12 -0.55 8.37 8.14 1plsA4 LEU 50 HA -0.03 0.09 0.48 -0.75 4.35 4.14 1plsA4 LEU 50 HB2 -0.02 -0.03 -0.16 -0.04 1.64 1.38 1plsA4 LEU 50 HB3 -0.01 0.09 0.11 -0.04 1.64 1.79 1plsA4 LEU 50 HG -0.02 -0.05 -0.02 -0.04 1.64 1.52 1plsA4 LEU 50 HD13 -0.02 -0.07 -0.21 -0.04 0.93 0.59 1plsA4 LEU 50 HD23 -0.01 0.05 -0.02 -0.04 0.89 0.87 1plsA4 LYS 51 H -0.02 0.12 -0.86 -0.55 8.42 7.11 1plsA4 LYS 51 HA -0.01 0.20 0.57 -0.75 4.32 4.32 1plsA4 LYS 51 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 1plsA4 LYS 51 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.76 1plsA4 LYS 51 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 1plsA4 LYS 51 HG3 -0.01 0.07 0.01 -0.04 1.46 1.48 1plsA4 LYS 51 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1plsA4 LYS 51 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1plsA4 LYS 51 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1plsA4 LYS 51 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1plsA4 GLY 52 H -0.01 -0.01 0.07 -0.55 8.43 7.94 1plsA4 GLY 52 HA2 -0.01 0.33 0.78 -0.51 4.01 4.60 1plsA4 GLY 52 HA3 -0.01 0.02 0.37 -0.51 4.01 3.87 1plsA4 SER 53 H -0.02 0.13 -0.02 -0.55 8.46 8.00 1plsA4 SER 53 HA -0.02 -0.11 0.35 -0.75 4.49 3.95 1plsA4 SER 53 HB2 -0.04 0.07 -0.15 -0.04 3.95 3.79 1plsA4 SER 53 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 1plsA4 THR 54 H -0.04 -0.06 0.20 -0.55 8.28 7.84 1plsA4 THR 54 HA -0.02 0.29 0.90 -0.75 4.39 4.82 1plsA4 THR 54 HB -0.02 0.09 0.12 -0.04 4.32 4.47 1plsA4 THR 54 HG23 -0.04 -0.06 -0.16 -0.04 1.22 0.92 1plsA4 LEU 55 H -0.01 0.26 0.10 -0.55 8.37 8.17 1plsA4 LEU 55 HA -0.11 0.08 0.81 -0.75 4.35 4.37 1plsA4 LEU 55 HB2 0.03 0.04 -0.21 -0.04 1.64 1.46 1plsA4 LEU 55 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 1plsA4 LEU 55 HG 0.16 0.03 -0.08 -0.04 1.64 1.72 1plsA4 LEU 55 HD13 0.11 -0.01 -0.47 -0.04 0.93 0.51 1plsA4 LEU 55 HD23 0.19 -0.03 -0.09 -0.04 0.89 0.92 1plsA4 THR 56 H -0.09 0.29 0.03 -0.55 8.28 7.96 1plsA4 THR 56 HA 0.04 0.17 0.93 -0.75 4.39 4.77 1plsA4 THR 56 HB 0.03 -0.05 0.23 -0.04 4.32 4.49 1plsA4 THR 56 HG23 0.07 -0.03 0.01 -0.04 1.22 1.23 1plsA4 SER 57 H 0.07 0.22 0.14 -0.55 8.46 8.34 1plsA4 SER 57 HA 0.15 -0.08 0.68 -0.75 4.49 4.49 1plsA4 SER 57 HB2 0.15 -0.03 -0.35 -0.04 3.95 3.67 1plsA4 SER 57 HB3 0.11 0.02 0.02 -0.04 3.93 4.03 1plsA4 PRO 58 HA 0.13 0.08 0.33 -0.51 4.44 4.46 1plsA4 PRO 58 HB2 0.05 -0.15 0.15 -0.04 2.28 2.28 1plsA4 PRO 58 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1plsA4 PRO 58 HG2 0.03 0.11 -0.02 -0.04 2.03 2.11 1plsA4 PRO 58 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1plsA4 PRO 58 HD2 0.04 0.11 0.26 -0.04 3.68 4.05 1plsA4 PRO 58 HD3 0.05 0.07 0.20 -0.04 3.65 3.93 1plsA4 CYS 59 H 0.12 0.08 0.15 -0.55 8.50 8.31 1plsA4 CYS 59 HA 0.15 0.21 0.65 -0.75 4.58 4.84 1plsA4 CYS 59 HB2 0.33 -0.05 -0.09 -0.04 2.97 3.12 1plsA4 CYS 59 HB3 0.29 0.19 -0.31 -0.04 2.97 3.10 1plsA4 GLN 60 H 0.19 0.10 0.03 -0.55 8.47 8.25 1plsA4 GLN 60 HA 0.05 0.24 0.41 -0.75 4.36 4.30 1plsA4 GLN 60 HB2 0.07 0.07 0.13 -0.04 2.15 2.38 1plsA4 GLN 60 HB3 0.09 -0.10 0.18 -0.04 2.02 2.15 1plsA4 GLN 60 HG2 0.00 0.02 0.13 -0.04 2.40 2.50 1plsA4 GLN 60 HG3 0.03 0.10 0.04 -0.04 2.39 2.52 1plsA4 GLN 60 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1plsA4 GLN 60 HE22 -0.00 0.03 0.00 -0.04 7.69 7.69 1plsA4 ASP 61 H -0.03 0.21 0.11 -0.55 8.40 8.14 1plsA4 ASP 61 HA -0.10 0.14 0.39 -0.75 4.63 4.30 1plsA4 ASP 61 HB2 -0.29 0.00 0.03 -0.04 2.71 2.42 1plsA4 ASP 61 HB3 -0.23 0.06 0.10 -0.04 2.70 2.60 1plsA4 PHE 62 H 0.09 -0.08 -0.86 -0.55 8.34 6.95 1plsA4 PHE 62 HA -0.22 0.20 0.56 -0.75 4.62 4.40 1plsA4 PHE 62 HB2 -0.02 -0.09 -0.07 -0.04 3.15 2.93 1plsA4 PHE 62 HB3 -0.49 0.04 -0.13 -0.04 3.06 2.44 1plsA4 PHE 62 HD2 -0.38 -0.05 -0.07 -0.04 7.28 6.74 1plsA4 PHE 62 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 1plsA4 PHE 62 HZ 0.25 0.08 -0.10 -0.04 7.32 7.51 1plsA4 GLY 63 H 0.06 0.26 -0.36 -0.55 8.43 7.84 1plsA4 GLY 63 HA2 -0.02 0.05 0.54 -0.51 4.01 4.08 1plsA4 GLY 63 HA3 0.03 -0.15 0.34 -0.51 4.01 3.73 1plsA4 LYS 64 H -0.05 0.23 -0.14 -0.55 8.42 7.90 1plsA4 LYS 64 HA -0.09 0.04 0.28 -0.75 4.32 3.80 1plsA4 LYS 64 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.82 1plsA4 LYS 64 HB3 -0.10 0.04 -0.10 -0.04 1.79 1.59 1plsA4 LYS 64 HG2 -0.06 0.01 0.08 -0.04 1.46 1.45 1plsA4 LYS 64 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 1plsA4 LYS 64 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.50 1plsA4 LYS 64 HD3 -0.08 0.05 0.04 -0.04 1.68 1.65 1plsA4 LYS 64 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1plsA4 LYS 64 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1plsA4 ARG 65 H -0.14 -0.07 -1.25 -0.55 8.46 6.45 1plsA4 ARG 65 HA -0.15 0.06 0.57 -0.75 4.34 4.07 1plsA4 ARG 65 HB2 -0.20 0.04 0.03 -0.04 1.90 1.73 1plsA4 ARG 65 HB3 -0.19 0.01 0.14 -0.04 1.80 1.72 1plsA4 ARG 65 HG2 -0.15 -0.06 -0.06 -0.04 1.67 1.36 1plsA4 ARG 65 HG3 -0.14 0.02 -0.16 -0.04 1.67 1.35 1plsA4 ARG 65 HD2 -0.17 0.01 -0.02 -0.04 3.22 3.00 1plsA4 ARG 65 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.00 1plsA4 MET 66 H -0.20 0.27 0.05 -0.55 8.47 8.03 1plsA4 MET 66 HA -0.40 0.21 0.82 -0.75 4.52 4.39 1plsA4 MET 66 HB2 -0.18 0.00 -0.04 -0.04 2.15 1.89 1plsA4 MET 66 HB3 -0.05 -0.05 0.10 -0.04 2.03 1.98 1plsA4 MET 66 HG2 -0.16 -0.05 -0.45 -0.04 2.63 1.93 1plsA4 MET 66 HG3 -0.18 0.01 -0.07 -0.04 2.56 2.27 1plsA4 MET 66 HE3 -0.07 -0.00 -0.06 -0.04 2.10 1.93 1plsA4 PHE 67 H 0.09 0.13 -0.02 -0.55 8.34 7.99 1plsA4 PHE 67 HA -0.02 0.24 0.74 -0.75 4.62 4.82 1plsA4 PHE 67 HB2 -0.16 -0.15 0.06 -0.04 3.15 2.85 1plsA4 PHE 67 HB3 -0.04 -0.01 -0.04 -0.04 3.06 2.92 1plsA4 PHE 67 HD2 -0.05 0.04 -0.11 -0.04 7.28 7.12 1plsA4 PHE 67 HE2 0.02 0.07 0.05 -0.04 7.38 7.47 1plsA4 PHE 67 HZ 0.04 0.06 0.05 -0.04 7.32 7.43 1plsA4 VAL 68 H 0.03 0.36 0.04 -0.55 8.24 8.13 1plsA4 VAL 68 HA 0.15 0.33 1.21 -0.75 4.13 5.06 1plsA4 VAL 68 HB -0.24 -0.03 -0.28 -0.04 2.12 1.53 1plsA4 VAL 68 HG13 -0.06 -0.06 -0.45 -0.04 0.97 0.36 1plsA4 VAL 68 HG23 0.46 -0.00 -0.24 -0.04 0.95 1.12 1plsA4 PHE 69 H 0.86 0.34 0.27 -0.55 8.34 9.25 1plsA4 PHE 69 HA 0.19 0.23 0.86 -0.75 4.62 5.14 1plsA4 PHE 69 HB2 0.14 0.14 0.09 -0.04 3.15 3.48 1plsA4 PHE 69 HB3 0.26 -0.06 -0.03 -0.04 3.06 3.19 1plsA4 PHE 69 HD2 0.22 -0.10 0.06 -0.04 7.28 7.42 1plsA4 PHE 69 HE2 -0.20 0.01 -0.13 -0.04 7.38 7.02 1plsA4 PHE 69 HZ -0.50 0.01 -0.11 -0.04 7.32 6.68 1plsA4 LYS 70 H -0.05 0.48 0.17 -0.55 8.42 8.47 1plsA4 LYS 70 HA -0.22 0.35 0.80 -0.75 4.32 4.50 1plsA4 LYS 70 HB2 0.39 -0.09 -0.11 -0.04 1.87 2.02 1plsA4 LYS 70 HB3 0.11 0.04 0.11 -0.04 1.79 2.01 1plsA4 LYS 70 HG2 -0.02 0.04 -0.29 -0.04 1.46 1.15 1plsA4 LYS 70 HG3 -0.02 -0.07 -0.11 -0.04 1.46 1.23 1plsA4 LYS 70 HD2 0.24 0.05 -0.09 -0.04 1.69 1.85 1plsA4 LYS 70 HD3 0.53 -0.08 -0.04 -0.04 1.68 2.04 1plsA4 LYS 70 HE2 0.17 -0.14 -0.07 -0.04 2.99 2.91 1plsA4 LYS 70 HE3 0.10 0.03 -0.02 -0.04 2.99 3.06 1plsA4 ILE 71 H -0.75 0.48 0.23 -0.55 8.25 7.66 1plsA4 ILE 71 HA -0.25 0.26 0.70 -0.75 4.18 4.14 1plsA4 ILE 71 HB -0.40 -0.02 0.11 -0.04 1.89 1.54 1plsA4 ILE 71 HG12 -0.15 0.31 0.13 -0.04 1.49 1.73 1plsA4 ILE 71 HG13 -0.85 -0.16 -0.03 -0.04 1.21 0.13 1plsA4 ILE 71 HG23 -0.09 0.02 -0.12 -0.04 0.93 0.70 1plsA4 ILE 71 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.83 1plsA4 THR 72 H -0.07 0.23 0.18 -0.55 8.28 8.07 1plsA4 THR 72 HA -0.04 0.51 0.85 -0.75 4.39 4.96 1plsA4 THR 72 HB -0.03 -0.02 0.05 -0.04 4.32 4.28 1plsA4 THR 72 HG23 -0.02 -0.03 -0.33 -0.04 1.22 0.79 1plsA4 THR 73 H 0.07 0.62 0.16 -0.55 8.28 8.59 1plsA4 THR 73 HA -0.01 -0.01 0.43 -0.75 4.39 4.05 1plsA4 THR 73 HB 0.01 0.08 0.20 -0.04 4.32 4.57 1plsA4 THR 73 HG23 0.12 0.02 0.22 -0.04 1.22 1.54 1plsA4 THR 74 H -0.01 0.06 -0.58 -0.55 8.28 7.20 1plsA4 THR 74 HA -0.01 0.32 0.22 -0.75 4.39 4.17 1plsA4 THR 74 HB -0.01 -0.03 0.05 -0.04 4.32 4.28 1plsA4 THR 74 HG23 -0.01 0.03 -0.43 -0.04 1.22 0.78 1plsA4 LYS 75 H -0.01 0.23 -0.99 -0.55 8.42 7.10 1plsA4 LYS 75 HA -0.01 -0.07 0.12 -0.75 4.32 3.60 1plsA4 LYS 75 HB2 -0.01 -0.05 -0.41 -0.04 1.87 1.37 1plsA4 LYS 75 HB3 -0.01 0.09 0.43 -0.04 1.79 2.26 1plsA4 LYS 75 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1plsA4 LYS 75 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1plsA4 LYS 75 HD2 -0.00 0.04 0.06 -0.04 1.69 1.75 1plsA4 LYS 75 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.67 1plsA4 LYS 75 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1plsA4 LYS 75 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1plsA4 GLN 76 H -0.01 -0.05 -0.37 -0.55 8.47 7.49 1plsA4 GLN 76 HA -0.01 0.20 0.85 -0.75 4.36 4.64 1plsA4 GLN 76 HB2 -0.01 0.09 -0.15 -0.04 2.15 2.04 1plsA4 GLN 76 HB3 -0.01 -0.04 0.16 -0.04 2.02 2.09 1plsA4 GLN 76 HG2 -0.01 -0.09 -0.00 -0.04 2.40 2.25 1plsA4 GLN 76 HG3 -0.02 0.00 -0.10 -0.04 2.39 2.24 1plsA4 GLN 76 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.90 1plsA4 GLN 76 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 1plsA4 GLN 77 H -0.01 0.13 0.18 -0.55 8.47 8.21 1plsA4 GLN 77 HA -0.10 0.14 0.76 -0.75 4.36 4.40 1plsA4 GLN 77 HB2 -0.03 -0.02 0.15 -0.04 2.15 2.21 1plsA4 GLN 77 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.97 1plsA4 GLN 77 HG2 -0.20 -0.02 0.15 -0.04 2.40 2.28 1plsA4 GLN 77 HG3 -0.08 -0.01 0.05 -0.04 2.39 2.32 1plsA4 GLN 77 HE21 -0.60 0.24 0.06 -0.04 6.97 6.62 1plsA4 GLN 77 HE22 -0.26 -0.04 0.00 -0.04 7.69 7.35 1plsA4 ASP 78 H -0.23 0.12 0.19 -0.55 8.40 7.92 1plsA4 ASP 78 HA -0.24 0.34 0.83 -0.75 4.63 4.81 1plsA4 ASP 78 HB2 -0.30 -0.03 0.07 -0.04 2.71 2.41 1plsA4 ASP 78 HB3 -0.56 -0.08 0.04 -0.04 2.70 2.06 1plsA4 HIS 79 H -0.56 0.28 0.13 -0.55 8.41 7.71 1plsA4 HIS 79 HA -0.52 0.17 0.71 -0.75 4.63 4.23 1plsA4 HIS 79 HB2 -0.36 -0.14 0.08 -0.04 3.26 2.80 1plsA4 HIS 79 HB3 -0.19 0.02 -0.04 -0.04 3.20 2.95 1plsA4 HIS 79 HD2 -0.15 -0.06 -0.41 -0.04 6.97 6.31 1plsA4 HIS 79 HE1 0.11 -0.02 -0.16 -0.04 7.75 7.63 1plsA4 PHE 80 H -0.82 0.20 0.09 -0.55 8.34 7.25 1plsA4 PHE 80 HA 0.27 0.51 1.05 -0.75 4.62 5.69 1plsA4 PHE 80 HB2 -0.24 -0.06 0.15 -0.04 3.15 2.95 1plsA4 PHE 80 HB3 0.52 -0.01 0.06 -0.04 3.06 3.58 1plsA4 PHE 80 HD2 -0.10 0.03 0.02 -0.04 7.28 7.18 1plsA4 PHE 80 HE2 -0.05 0.05 -0.04 -0.04 7.38 7.30 1plsA4 PHE 80 HZ -0.03 0.04 -0.03 -0.04 7.32 7.26 1plsA4 PHE 81 H 1.03 0.35 0.31 -0.55 8.34 9.48 1plsA4 PHE 81 HA 0.33 0.22 0.95 -0.75 4.62 5.36 1plsA4 PHE 81 HB2 -0.14 0.28 0.06 -0.04 3.15 3.32 1plsA4 PHE 81 HB3 0.25 -0.10 -0.26 -0.04 3.06 2.92 1plsA4 PHE 81 HD2 -0.34 -0.08 -0.13 -0.04 7.28 6.68 1plsA4 PHE 81 HE2 -1.37 -0.03 -0.13 -0.04 7.38 5.80 1plsA4 PHE 81 HZ -0.78 -0.02 -0.10 -0.04 7.32 6.38 1plsA4 GLN 82 H -0.36 0.50 0.26 -0.55 8.47 8.33 1plsA4 GLN 82 HA -0.36 0.29 1.11 -0.75 4.36 4.65 1plsA4 GLN 82 HB2 -0.24 -0.02 -0.26 -0.04 2.15 1.59 1plsA4 GLN 82 HB3 -0.14 -0.04 -0.02 -0.04 2.02 1.78 1plsA4 GLN 82 HG2 -0.25 0.07 -0.45 -0.04 2.40 1.73 1plsA4 GLN 82 HG3 -0.16 0.16 -0.08 -0.04 2.39 2.28 1plsA4 GLN 82 HE21 -0.04 0.04 -0.11 -0.04 6.97 6.83 1plsA4 GLN 82 HE22 -0.07 0.03 -0.06 -0.04 7.69 7.55 1plsA4 ALA 83 H -0.48 0.37 0.15 -0.55 8.40 7.89 1plsA4 ALA 83 HA -0.91 0.16 0.73 -0.75 4.34 3.56 1plsA4 ALA 83 HB3 -0.44 -0.02 0.02 -0.04 1.41 0.94 1plsA4 ALA 84 H -0.56 0.04 0.10 -0.55 8.40 7.43 1plsA4 ALA 84 HA -0.45 0.15 0.52 -0.75 4.34 3.81 1plsA4 ALA 84 HB3 -1.46 0.02 -0.06 -0.04 1.41 -0.13 1plsA4 PHE 85 H -1.09 0.06 0.22 -0.55 8.34 6.97 1plsA4 PHE 85 HA -1.59 0.32 0.84 -0.75 4.62 3.43 1plsA4 PHE 85 HB2 -0.34 -0.17 0.08 -0.04 3.15 2.68 1plsA4 PHE 85 HB3 -0.33 0.17 0.13 -0.04 3.06 2.99 1plsA4 PHE 85 HD2 -0.15 -0.12 -0.06 -0.04 7.28 6.91 1plsA4 PHE 85 HE2 -0.06 0.07 -0.01 -0.04 7.38 7.34 1plsA4 PHE 85 HZ -0.03 0.08 -0.01 -0.04 7.32 7.31 1plsA4 LEU 86 H -0.68 0.28 0.17 -0.55 8.37 7.59 1plsA4 LEU 86 HA 0.15 0.09 0.41 -0.75 4.35 4.24 1plsA4 LEU 86 HB2 0.41 0.11 0.14 -0.04 1.64 2.26 1plsA4 LEU 86 HB3 0.08 -0.02 0.15 -0.04 1.64 1.81 1plsA4 LEU 86 HG 0.09 -0.01 -0.29 -0.04 1.64 1.39 1plsA4 LEU 86 HD13 0.20 -0.02 0.07 -0.04 0.93 1.14 1plsA4 LEU 86 HD23 0.11 0.03 -0.01 -0.04 0.89 0.99 1plsA4 GLU 87 H 0.00 0.11 -0.18 -0.55 8.60 7.99 1plsA4 GLU 87 HA 0.05 0.13 0.37 -0.75 4.29 4.08 1plsA4 GLU 87 HB2 -0.01 0.00 0.11 -0.04 2.09 2.16 1plsA4 GLU 87 HB3 0.12 -0.01 0.04 -0.04 1.99 2.10 1plsA4 GLU 87 HG2 0.03 0.02 -0.00 -0.04 2.34 2.35 1plsA4 GLU 87 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1plsA4 GLU 88 H 0.27 0.06 -0.13 -0.55 8.60 8.25 1plsA4 GLU 88 HA 0.17 0.11 0.39 -0.75 4.29 4.21 1plsA4 GLU 88 HB2 0.07 -0.00 0.12 -0.04 2.09 2.24 1plsA4 GLU 88 HB3 -0.27 -0.14 0.06 -0.04 1.99 1.60 1plsA4 GLU 88 HG2 0.14 -0.00 0.07 -0.04 2.34 2.51 1plsA4 GLU 88 HG3 0.24 0.05 0.06 -0.04 2.34 2.65 1plsA4 ARG 89 H -0.00 0.25 -0.81 -0.55 8.46 7.35 1plsA4 ARG 89 HA 0.09 0.02 0.49 -0.75 4.34 4.19 1plsA4 ARG 89 HB2 0.10 0.03 0.08 -0.04 1.90 2.08 1plsA4 ARG 89 HB3 0.17 0.06 0.25 -0.04 1.80 2.24 1plsA4 ARG 89 HG2 0.20 -0.03 -0.12 -0.04 1.67 1.69 1plsA4 ARG 89 HG3 0.35 -0.01 -0.07 -0.04 1.67 1.90 1plsA4 ARG 89 HD2 0.18 0.05 -0.47 -0.04 3.22 2.93 1plsA4 ARG 89 HD3 0.22 -0.01 -0.21 -0.04 3.22 3.18 1plsA4 ASP 90 H 0.11 0.59 0.17 -0.55 8.40 8.71 1plsA4 ASP 90 HA 0.12 0.04 0.42 -0.75 4.63 4.45 1plsA4 ASP 90 HB2 0.09 0.04 0.14 -0.04 2.71 2.94 1plsA4 ASP 90 HB3 0.07 0.04 -0.02 -0.04 2.70 2.74 1plsA4 ALA 91 H 0.12 0.21 -0.76 -0.55 8.40 7.42 1plsA4 ALA 91 HA 0.02 0.11 0.53 -0.75 4.34 4.25 1plsA4 ALA 91 HB3 0.07 -0.02 0.04 -0.04 1.41 1.45 1plsA4 TRP 92 H 0.29 0.48 -0.12 -0.55 7.97 8.07 1plsA4 TRP 92 HA -0.05 0.08 0.53 -0.75 4.62 4.42 1plsA4 TRP 92 HB2 0.05 0.26 0.23 -0.04 3.23 3.73 1plsA4 TRP 92 HB3 -0.10 -0.03 -0.05 -0.04 3.23 3.00 1plsA4 TRP 92 HD1 -0.07 0.02 0.04 -0.04 7.22 7.18 1plsA4 TRP 92 HE1 -0.15 -0.01 -0.08 -0.04 10.20 9.91 1plsA4 TRP 92 HE3 -0.35 -0.04 -0.05 -0.04 7.59 7.11 1plsA4 TRP 92 HZ2 -0.27 -0.08 -0.24 -0.04 7.44 6.81 1plsA4 TRP 92 HZ3 -0.17 -0.03 -0.11 -0.04 7.13 6.78 1plsA4 TRP 92 HH2 -0.26 0.23 -0.01 -0.04 7.19 7.11 1plsA4 VAL 93 H 0.18 0.42 -0.22 -0.55 8.24 8.07 1plsA4 VAL 93 HA 0.21 0.05 0.40 -0.75 4.13 4.03 1plsA4 VAL 93 HB 0.21 0.00 -0.06 -0.04 2.12 2.23 1plsA4 VAL 93 HG13 0.23 -0.04 -0.07 -0.04 0.97 1.04 1plsA4 VAL 93 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 1plsA4 ARG 94 H 0.06 0.35 -0.38 -0.55 8.46 7.93 1plsA4 ARG 94 HA 0.03 0.08 0.44 -0.75 4.34 4.13 1plsA4 ARG 94 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 1plsA4 ARG 94 HB3 0.03 0.06 0.11 -0.04 1.80 1.96 1plsA4 ARG 94 HG2 0.01 0.18 0.28 -0.04 1.67 2.10 1plsA4 ARG 94 HG3 -0.04 0.06 -0.21 -0.04 1.67 1.44 1plsA4 ARG 94 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1plsA4 ARG 94 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 1plsA4 ASP 95 H -0.06 0.20 -0.56 -0.55 8.40 7.43 1plsA4 ASP 95 HA -0.12 0.11 0.50 -0.75 4.63 4.37 1plsA4 ASP 95 HB2 -0.34 0.19 0.23 -0.04 2.71 2.75 1plsA4 ASP 95 HB3 -0.42 -0.03 -0.04 -0.04 2.70 2.18 1plsA4 ILE 96 H -0.05 0.55 -0.04 -0.55 8.25 8.15 1plsA4 ILE 96 HA -0.05 0.08 0.44 -0.75 4.18 3.90 1plsA4 ILE 96 HB 0.12 0.09 0.08 -0.04 1.89 2.14 1plsA4 ILE 96 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 1plsA4 ILE 96 HG13 -0.03 0.03 0.04 -0.04 1.21 1.20 1plsA4 ILE 96 HG23 0.06 -0.00 -0.16 -0.04 0.93 0.79 1plsA4 ILE 96 HD13 0.22 -0.02 -0.07 -0.04 0.88 0.97 1plsA4 ASN 97 H 0.03 0.35 -0.39 -0.55 8.53 7.97 1plsA4 ASN 97 HA 0.02 0.07 0.41 -0.75 4.76 4.51 1plsA4 ASN 97 HB2 0.07 -0.04 0.05 -0.04 2.88 2.92 1plsA4 ASN 97 HB3 0.04 0.06 0.09 -0.04 2.79 2.94 1plsA4 ASN 97 HD21 0.04 -0.05 -0.05 -0.04 7.03 6.92 1plsA4 ASN 97 HD22 0.02 0.01 -0.02 -0.04 7.74 7.70 1plsA4 LYS 98 H -0.01 0.24 -0.59 -0.55 8.42 7.50 1plsA4 LYS 98 HA -0.01 0.05 0.49 -0.75 4.32 4.10 1plsA4 LYS 98 HB2 -0.02 0.04 0.17 -0.04 1.87 2.02 1plsA4 LYS 98 HB3 -0.04 0.05 0.24 -0.04 1.79 2.00 1plsA4 LYS 98 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.29 1plsA4 LYS 98 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1plsA4 LYS 98 HD2 -0.05 0.04 -0.03 -0.04 1.69 1.61 1plsA4 LYS 98 HD3 -0.03 -0.03 -0.20 -0.04 1.68 1.38 1plsA4 LYS 98 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1plsA4 LYS 98 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1plsA4 ALA 99 H -0.04 0.51 -0.17 -0.55 8.40 8.16 1plsA4 ALA 99 HA -0.02 0.03 0.43 -0.75 4.34 4.03 1plsA4 ALA 99 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 1plsA4 ILE 100 H -0.01 0.31 -0.47 -0.55 8.25 7.52 1plsA4 ILE 100 HA -0.01 0.10 0.51 -0.75 4.18 4.03 1plsA4 ILE 100 HB -0.00 0.08 0.06 -0.04 1.89 1.98 1plsA4 ILE 100 HG12 -0.02 -0.12 -0.07 -0.04 1.49 1.24 1plsA4 ILE 100 HG13 -0.02 -0.03 -0.09 -0.04 1.21 1.03 1plsA4 ILE 100 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.70 1plsA4 ILE 100 HD13 -0.01 -0.06 -0.12 -0.04 0.88 0.65 1plsA4 LYS 101 H -0.01 0.33 -0.39 -0.55 8.42 7.80 1plsA4 LYS 101 HA -0.00 0.07 0.57 -0.75 4.32 4.21 1plsA4 LYS 101 HB2 0.00 0.35 0.21 -0.04 1.87 2.40 1plsA4 LYS 101 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 1plsA4 LYS 101 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 1plsA4 LYS 101 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1plsA4 LYS 101 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1plsA4 LYS 101 HD3 -0.00 0.01 0.06 -0.04 1.68 1.71 1plsA4 LYS 101 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1plsA4 LYS 101 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1plsA4 CYS 102 H -0.01 0.25 -0.50 -0.55 8.50 7.70 1plsA4 CYS 102 HA -0.00 0.10 0.70 -0.75 4.58 4.62 1plsA4 CYS 102 HB2 -0.01 0.09 0.18 -0.04 2.97 3.19 1plsA4 CYS 102 HB3 0.00 -0.06 0.01 -0.04 2.97 2.88 1plsA4 ILE 103 H -0.00 0.34 -0.12 -0.55 8.25 7.92 1plsA4 ILE 103 HA 0.01 0.03 0.49 -0.75 4.18 3.96 1plsA4 ILE 103 HB -0.00 0.23 0.33 -0.04 1.89 2.41 1plsA4 ILE 103 HG12 -0.00 -0.03 0.17 -0.04 1.49 1.58 1plsA4 ILE 103 HG13 0.00 -0.09 0.11 -0.04 1.21 1.20 1plsA4 ILE 103 HG23 -0.01 0.02 -0.00 -0.04 0.93 0.91 1plsA4 ILE 103 HD13 0.01 -0.08 0.07 -0.04 0.88 0.84 1plsA4 GLU 104 H -0.00 0.24 -0.41 -0.55 8.60 7.88 1plsA4 GLU 104 HA -0.00 0.07 0.43 -0.75 4.29 4.03 1plsA4 GLU 104 HB2 -0.00 0.07 -0.03 -0.04 2.09 2.08 1plsA4 GLU 104 HB3 -0.01 -0.06 0.11 -0.04 1.99 2.00 1plsA4 GLU 104 HG2 -0.01 -0.00 0.08 -0.04 2.34 2.37 1plsA4 GLU 104 HG3 -0.00 0.02 0.10 -0.04 2.34 2.41 1plsA4 GLY 105 H 0.00 0.28 -0.83 -0.55 8.43 7.34 1plsA4 GLY 105 HA2 -0.01 0.13 0.85 -0.51 4.01 4.48 1plsA4 GLY 105 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.80 1plsA4 LEU 106 H 0.01 0.34 -0.36 -0.55 8.37 7.82 1plsA4 LEU 106 HA 0.03 0.10 0.65 -0.75 4.35 4.39 1plsA4 LEU 106 HB2 0.02 0.09 0.21 -0.04 1.64 1.92 1plsA4 LEU 106 HB3 0.03 -0.04 0.29 -0.04 1.64 1.88 1plsA4 LEU 106 HG 0.03 -0.05 0.04 -0.04 1.64 1.63 1plsA4 LEU 106 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1plsA4 LEU 106 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1plsA4 GLU 107 H 0.01 0.43 -0.59 -0.55 8.60 7.91 1plsA4 GLU 107 HA 0.07 0.10 0.86 -0.75 4.29 4.57 1plsA4 GLU 107 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 1plsA4 GLU 107 HB3 0.02 -0.09 0.02 -0.04 1.99 1.89 1plsA4 GLU 107 HG2 0.00 0.03 -0.18 -0.04 2.34 2.15 1plsA4 GLU 107 HG3 0.00 -0.05 -0.40 -0.04 2.34 1.86 1plsA4 HIS 108 H 0.19 0.16 0.06 -0.55 8.41 8.26 1plsA4 HIS 108 HA 0.05 0.17 0.75 -0.75 4.63 4.83 1plsA4 HIS 108 HB2 0.03 0.00 -0.25 -0.04 3.26 3.01 1plsA4 HIS 108 HB3 0.07 -0.04 0.12 -0.04 3.20 3.30 1plsA4 HIS 108 HD2 0.06 0.19 0.14 -0.04 6.97 7.31 1plsA4 HIS 108 HE1 -0.18 -0.05 0.02 -0.04 7.75 7.50 1plsA4 HIS 109 H 0.21 0.03 -0.05 -0.55 8.41 8.06 1plsA4 HIS 109 HA 0.04 0.10 0.29 -0.75 4.63 4.31 1plsA4 HIS 109 HB2 -0.05 0.00 0.11 -0.04 3.26 3.29 1plsA4 HIS 109 HB3 -0.22 -0.02 0.09 -0.04 3.20 3.00 1plsA4 HIS 109 HD2 -0.22 -0.02 0.06 -0.04 6.97 6.74 1plsA4 HIS 109 HE1 -0.06 0.02 0.00 -0.04 7.75 7.67 1plsA4 HIS 110 H -0.15 0.07 0.05 -0.55 8.41 7.85 1plsA4 HIS 110 HA 0.04 -0.01 0.36 -0.75 4.63 4.27 1plsA4 HIS 110 HB2 -0.05 0.13 -0.34 -0.04 3.26 2.96 1plsA4 HIS 110 HB3 -0.13 0.01 0.09 -0.04 3.20 3.13 1plsA4 HIS 110 HD2 -0.02 0.02 -0.10 -0.04 6.97 6.83 1plsA4 HIS 110 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 1plsA4 HIS 111 H 0.15 0.17 0.29 -0.55 8.41 8.47 1plsA4 HIS 111 HA 0.09 -0.03 0.47 -0.75 4.63 4.41 1plsA4 HIS 111 HB2 0.23 0.06 0.20 -0.04 3.26 3.71 1plsA4 HIS 111 HB3 0.09 -0.01 -0.00 -0.04 3.20 3.24 1plsA4 HIS 111 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 1plsA4 HIS 111 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1plsA4 HIS 112 H 0.18 0.15 0.22 -0.55 8.41 8.42 1plsA4 HIS 112 HA -0.08 0.17 0.68 -0.75 4.63 4.65 1plsA4 HIS 112 HB2 -0.04 0.05 0.07 -0.04 3.26 3.30 1plsA4 HIS 112 HB3 -0.02 -0.03 0.15 -0.04 3.20 3.26 1plsA4 HIS 112 HD2 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1plsA4 HIS 112 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.65 1plsA4 HIS 113 H -0.28 0.24 0.07 -0.55 8.41 7.90 1plsA4 HIS 113 HA -0.15 0.05 0.12 -0.75 4.63 3.90 1plsA4 HIS 113 HB2 -0.31 0.05 0.12 -0.04 3.26 3.07 1plsA4 HIS 113 HB3 -0.21 0.00 0.06 -0.04 3.20 3.00 1plsA4 HIS 113 HD2 -0.08 0.00 0.00 -0.04 6.97 6.85 1plsA4 HIS 113 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70