============================================================================= 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 6.996 8.929 8.222 -99.200 -91.000 PHE 18 1.000 17.823 2.700 -14.406 -99.200 -91.000 TRP 21 1.040 13.940 -1.165 -1.535 -99.200 -91.000 TRP6 21 1.020 12.412 -1.615 0.256 -99.200 -91.000 TRP 25 1.040 1.887 10.785 2.463 -99.200 -91.000 TRP6 25 1.020 2.036 10.983 4.848 -99.200 -91.000 PHE 35 1.000 2.753 4.187 -4.614 -99.200 -91.000 TYR 36 0.840 -0.333 10.818 -3.861 -99.200 -91.000 PHE 62 1.000 15.731 -5.003 -3.208 -99.200 -91.000 PHE 67 1.000 10.683 -4.479 11.836 -99.200 -91.000 PHE 69 1.000 4.540 -4.522 2.536 -99.200 -91.000 HIS 79 0.900 3.482 -1.343 -5.621 -99.200 -91.000 PHE 80 1.000 9.586 -5.828 -4.952 -99.200 -91.000 PHE 81 1.000 5.447 -0.162 2.873 -99.200 -91.000 PHE 85 1.000 7.201 2.057 14.742 -99.200 -91.000 TRP 92 1.040 2.188 2.154 7.135 -99.200 -91.000 TRP6 92 1.020 1.350 3.285 5.196 -99.200 -91.000 HIS 108 0.900 -14.446 -2.526 -9.264 -99.200 -91.000 HIS 109 0.900 -16.147 2.190 -12.435 -99.200 -91.000 HIS 110 0.900 -23.468 -1.685 -13.618 -99.200 -91.000 HIS 111 0.900 -23.192 4.544 -7.780 -99.200 -91.000 HIS 112 0.900 -28.674 3.254 -8.073 -99.200 -91.000 HIS 113 0.900 -28.379 -3.147 -13.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA18 MET 1 HA 0.01 -0.03 0.18 -0.75 4.52 3.93 1plsA18 MET 1 HB2 0.01 -0.03 0.08 -0.04 2.15 2.16 1plsA18 MET 1 HB3 0.01 -0.01 0.16 -0.04 2.03 2.14 1plsA18 MET 1 HG2 0.01 0.00 0.04 -0.04 2.63 2.63 1plsA18 MET 1 HG3 0.01 -0.03 0.02 -0.04 2.56 2.52 1plsA18 MET 1 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1plsA18 GLU 2 H 0.01 0.08 0.13 -0.55 8.60 8.28 1plsA18 GLU 2 HA 0.01 0.15 0.82 -0.75 4.29 4.52 1plsA18 GLU 2 HB2 0.01 -0.01 0.04 -0.04 2.09 2.10 1plsA18 GLU 2 HB3 0.01 -0.04 0.10 -0.04 1.99 2.01 1plsA18 GLU 2 HG2 0.01 0.04 -0.12 -0.04 2.34 2.23 1plsA18 GLU 2 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1plsA18 PRO 3 HA 0.01 0.07 0.27 -0.51 4.44 4.27 1plsA18 PRO 3 HB2 0.01 0.05 -0.10 -0.04 2.28 2.19 1plsA18 PRO 3 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1plsA18 PRO 3 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 1plsA18 PRO 3 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1plsA18 PRO 3 HD2 0.01 0.07 0.14 -0.04 3.68 3.85 1plsA18 PRO 3 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 1plsA18 LYS 4 H 0.02 0.18 0.05 -0.55 8.42 8.12 1plsA18 LYS 4 HA 0.03 0.15 0.93 -0.75 4.32 4.67 1plsA18 LYS 4 HB2 0.04 -0.00 0.20 -0.04 1.87 2.07 1plsA18 LYS 4 HB3 0.04 -0.01 0.06 -0.04 1.79 1.83 1plsA18 LYS 4 HG2 0.02 0.09 -0.53 -0.04 1.46 1.00 1plsA18 LYS 4 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 1plsA18 LYS 4 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 1plsA18 LYS 4 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 1plsA18 LYS 4 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1plsA18 LYS 4 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1plsA18 ARG 5 H 0.03 0.10 -0.04 -0.55 8.46 8.00 1plsA18 ARG 5 HA 0.02 -0.14 0.45 -0.75 4.34 3.91 1plsA18 ARG 5 HB2 0.07 0.23 0.28 -0.04 1.90 2.43 1plsA18 ARG 5 HB3 0.05 0.04 -0.07 -0.04 1.80 1.78 1plsA18 ARG 5 HG2 0.12 0.00 -0.13 -0.04 1.67 1.62 1plsA18 ARG 5 HG3 0.07 -0.15 -0.33 -0.04 1.67 1.22 1plsA18 ARG 5 HD2 0.08 -0.10 -0.22 -0.04 3.22 2.94 1plsA18 ARG 5 HD3 0.12 0.22 -0.12 -0.04 3.22 3.39 1plsA18 ILE 6 H -0.02 0.14 0.34 -0.55 8.25 8.16 1plsA18 ILE 6 HA -0.04 0.05 0.43 -0.75 4.18 3.86 1plsA18 ILE 6 HB -0.07 0.00 0.03 -0.04 1.89 1.82 1plsA18 ILE 6 HG12 -0.03 0.03 -0.00 -0.04 1.49 1.45 1plsA18 ILE 6 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.12 1plsA18 ILE 6 HG23 -0.08 -0.01 -0.06 -0.04 0.93 0.73 1plsA18 ILE 6 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.72 1plsA18 ARG 7 H -0.11 0.41 0.11 -0.55 8.46 8.32 1plsA18 ARG 7 HA -0.24 0.25 0.87 -0.75 4.34 4.48 1plsA18 ARG 7 HB2 -0.34 -0.05 -0.03 -0.04 1.90 1.44 1plsA18 ARG 7 HB3 -0.83 -0.06 -0.02 -0.04 1.80 0.86 1plsA18 ARG 7 HG2 -0.29 0.21 0.00 -0.04 1.67 1.55 1plsA18 ARG 7 HG3 -0.41 -0.04 -0.02 -0.04 1.67 1.16 1plsA18 ARG 7 HD2 -0.66 0.01 -0.02 -0.04 3.22 2.51 1plsA18 ARG 7 HD3 -1.20 -0.09 0.01 -0.04 3.22 1.90 1plsA18 GLU 8 H -0.46 0.17 0.11 -0.55 8.60 7.87 1plsA18 GLU 8 HA -0.18 0.23 0.71 -0.75 4.29 4.29 1plsA18 GLU 8 HB2 0.29 -0.00 0.07 -0.04 2.09 2.40 1plsA18 GLU 8 HB3 0.10 0.15 0.32 -0.04 1.99 2.53 1plsA18 GLU 8 HG2 0.02 -0.13 -0.07 -0.04 2.34 2.12 1plsA18 GLU 8 HG3 0.34 -0.03 -0.05 -0.04 2.34 2.55 1plsA18 GLY 9 H -0.49 0.52 0.30 -0.55 8.43 8.22 1plsA18 GLY 9 HA2 -0.47 0.12 0.52 -0.51 4.01 3.68 1plsA18 GLY 9 HA3 0.13 -0.05 0.39 -0.51 4.01 3.98 1plsA18 TYR 10 H -0.53 0.13 0.10 -0.55 8.29 7.45 1plsA18 TYR 10 HA -0.19 0.29 1.20 -0.75 4.56 5.11 1plsA18 TYR 10 HB2 0.14 0.05 0.01 -0.04 3.06 3.21 1plsA18 TYR 10 HB3 0.57 -0.02 -0.12 -0.04 2.98 3.37 1plsA18 TYR 10 HD2 0.28 -0.02 -0.02 -0.04 7.15 7.35 1plsA18 TYR 10 HE2 0.18 0.01 0.05 -0.04 6.85 7.05 1plsA18 LEU 11 H -0.58 0.24 0.08 -0.55 8.37 7.57 1plsA18 LEU 11 HA -0.29 0.19 0.99 -0.75 4.35 4.49 1plsA18 LEU 11 HB2 -1.64 -0.01 -0.23 -0.04 1.64 -0.28 1plsA18 LEU 11 HB3 -0.21 0.25 -0.10 -0.04 1.64 1.55 1plsA18 LEU 11 HG -1.62 -0.02 -0.18 -0.04 1.64 -0.22 1plsA18 LEU 11 HD13 -0.74 -0.01 -0.35 -0.04 0.93 -0.21 1plsA18 LEU 11 HD23 -2.34 -0.01 -0.23 -0.04 0.89 -1.72 1plsA18 VAL 12 H -0.00 0.42 0.24 -0.55 8.24 8.35 1plsA18 VAL 12 HA -0.14 0.19 0.64 -0.75 4.13 4.07 1plsA18 VAL 12 HB 0.09 -0.03 -0.22 -0.04 2.12 1.92 1plsA18 VAL 12 HG13 0.33 -0.06 0.13 -0.04 0.97 1.33 1plsA18 VAL 12 HG23 0.12 0.10 -0.44 -0.04 0.95 0.68 1plsA18 LYS 13 H -0.36 0.40 0.18 -0.55 8.42 8.09 1plsA18 LYS 13 HA -0.69 0.20 0.96 -0.75 4.32 4.03 1plsA18 LYS 13 HB2 -0.58 0.02 -0.16 -0.04 1.87 1.11 1plsA18 LYS 13 HB3 -0.49 0.03 -0.18 -0.04 1.79 1.11 1plsA18 LYS 13 HG2 -0.36 0.07 -0.12 -0.04 1.46 1.00 1plsA18 LYS 13 HG3 -0.35 0.03 -0.23 -0.04 1.46 0.87 1plsA18 LYS 13 HD2 -0.65 -0.04 -0.30 -0.04 1.69 0.66 1plsA18 LYS 13 HD3 -0.87 0.03 -0.22 -0.04 1.68 0.59 1plsA18 LYS 13 HE2 -0.04 -0.03 -0.21 -0.04 2.99 2.68 1plsA18 LYS 13 HE3 0.02 -0.05 -0.21 -0.04 2.99 2.71 1plsA18 LYS 14 H -0.57 0.22 0.19 -0.55 8.42 7.70 1plsA18 LYS 14 HA -0.54 0.15 0.99 -0.75 4.32 4.17 1plsA18 LYS 14 HB2 -1.26 0.05 0.05 -0.04 1.87 0.67 1plsA18 LYS 14 HB3 -0.06 -0.12 0.18 -0.04 1.79 1.75 1plsA18 LYS 14 HG2 -0.11 -0.29 0.09 -0.04 1.46 1.11 1plsA18 LYS 14 HG3 0.10 0.20 -0.02 -0.04 1.46 1.70 1plsA18 LYS 14 HD2 -0.22 -0.03 -0.05 -0.04 1.69 1.35 1plsA18 LYS 14 HD3 -0.10 -0.08 -0.07 -0.04 1.68 1.39 1plsA18 LYS 14 HE2 -0.38 -0.01 -0.05 -0.04 2.99 2.51 1plsA18 LYS 14 HE3 -0.17 0.10 -0.13 -0.04 2.99 2.75 1plsA18 GLY 15 H -0.14 -0.07 0.14 -0.55 8.43 7.82 1plsA18 GLY 15 HA2 -0.06 -0.07 0.29 -0.51 4.01 3.66 1plsA18 GLY 15 HA3 -0.10 0.32 0.94 -0.51 4.01 4.67 1plsA18 SER 16 H -0.06 -0.28 0.15 -0.55 8.46 7.72 1plsA18 SER 16 HA -0.04 0.34 0.92 -0.75 4.49 4.95 1plsA18 SER 16 HB2 -0.05 0.12 -0.07 -0.04 3.95 3.91 1plsA18 SER 16 HB3 -0.05 -0.14 0.02 -0.04 3.93 3.71 1plsA18 VAL 17 H -0.04 -0.27 0.07 -0.55 8.24 7.45 1plsA18 VAL 17 HA -0.18 0.32 0.90 -0.75 4.13 4.41 1plsA18 VAL 17 HB 0.03 0.07 0.06 -0.04 2.12 2.25 1plsA18 VAL 17 HG13 -0.01 0.04 -0.06 -0.04 0.97 0.90 1plsA18 VAL 17 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 1plsA18 PHE 18 H 0.11 0.12 0.00 -0.55 8.34 8.01 1plsA18 PHE 18 HA 0.03 0.25 0.86 -0.75 4.62 5.00 1plsA18 PHE 18 HB2 0.03 -0.04 0.06 -0.04 3.15 3.16 1plsA18 PHE 18 HB3 0.03 0.05 0.16 -0.04 3.06 3.26 1plsA18 PHE 18 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.21 1plsA18 PHE 18 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1plsA18 PHE 18 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.28 1plsA18 ASN 19 H 0.08 0.13 -0.08 -0.55 8.53 8.11 1plsA18 ASN 19 HA 0.09 0.00 0.35 -0.75 4.76 4.45 1plsA18 ASN 19 HB2 0.18 0.09 -0.39 -0.04 2.88 2.72 1plsA18 ASN 19 HB3 0.22 0.03 0.26 -0.04 2.79 3.25 1plsA18 ASN 19 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 1plsA18 ASN 19 HD22 0.12 0.01 0.01 -0.04 7.74 7.84 1plsA18 THR 20 H 0.10 -0.22 0.01 -0.55 8.28 7.61 1plsA18 THR 20 HA 0.29 0.33 0.86 -0.75 4.39 5.12 1plsA18 THR 20 HB 0.15 -0.02 0.13 -0.04 4.32 4.54 1plsA18 THR 20 HG23 0.14 0.01 -0.18 -0.04 1.22 1.15 1plsA18 TRP 21 H 0.27 0.19 0.06 -0.55 7.97 7.94 1plsA18 TRP 21 HA 0.04 0.27 0.69 -0.75 4.62 4.86 1plsA18 TRP 21 HB2 0.11 -0.04 -0.08 -0.04 3.23 3.18 1plsA18 TRP 21 HB3 0.07 -0.01 -0.06 -0.04 3.23 3.19 1plsA18 TRP 21 HD1 0.30 -0.01 -0.51 -0.04 7.22 6.95 1plsA18 TRP 21 HE1 -0.87 -0.08 -0.12 -0.04 10.20 9.09 1plsA18 TRP 21 HE3 0.04 -0.02 -0.17 -0.04 7.59 7.40 1plsA18 TRP 21 HZ2 -0.10 -0.12 -0.28 -0.04 7.44 6.90 1plsA18 TRP 21 HZ3 -0.02 -0.08 -0.03 -0.04 7.13 6.96 1plsA18 TRP 21 HH2 -0.17 -0.06 -0.54 -0.04 7.19 6.38 1plsA18 LYS 22 H -0.09 0.44 0.17 -0.55 8.42 8.38 1plsA18 LYS 22 HA 0.11 0.17 0.88 -0.75 4.32 4.73 1plsA18 LYS 22 HB2 0.00 0.07 0.02 -0.04 1.87 1.92 1plsA18 LYS 22 HB3 0.05 0.03 0.10 -0.04 1.79 1.93 1plsA18 LYS 22 HG2 0.10 0.14 -0.70 -0.04 1.46 0.96 1plsA18 LYS 22 HG3 0.03 -0.11 -0.20 -0.04 1.46 1.14 1plsA18 LYS 22 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.60 1plsA18 LYS 22 HD3 0.05 0.07 -0.02 -0.04 1.68 1.73 1plsA18 LYS 22 HE2 0.09 -0.11 -0.06 -0.04 2.99 2.86 1plsA18 LYS 22 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 1plsA18 PRO 23 HA 0.01 -0.03 0.14 -0.51 4.44 4.05 1plsA18 PRO 23 HB2 0.09 0.03 -0.06 -0.04 2.28 2.30 1plsA18 PRO 23 HB3 0.13 0.04 -0.01 -0.04 2.02 2.15 1plsA18 PRO 23 HG2 0.09 0.03 0.07 -0.04 2.03 2.18 1plsA18 PRO 23 HG3 0.11 0.04 0.07 -0.04 2.03 2.21 1plsA18 PRO 23 HD2 0.07 0.11 0.22 -0.04 3.68 4.04 1plsA18 PRO 23 HD3 0.11 0.17 0.21 -0.04 3.65 4.10 1plsA18 MET 24 H -0.03 0.22 -0.12 -0.55 8.47 7.99 1plsA18 MET 24 HA 0.08 0.10 0.63 -0.75 4.52 4.58 1plsA18 MET 24 HB2 -0.00 0.03 0.23 -0.04 2.15 2.36 1plsA18 MET 24 HB3 -0.12 0.02 -0.23 -0.04 2.03 1.66 1plsA18 MET 24 HG2 -0.40 -0.16 -0.10 -0.04 2.63 1.93 1plsA18 MET 24 HG3 -0.29 -0.06 -0.31 -0.04 2.56 1.85 1plsA18 MET 24 HE3 -0.82 -0.06 -0.15 -0.04 2.10 1.03 1plsA18 TRP 25 H 0.27 0.37 0.22 -0.55 7.97 8.28 1plsA18 TRP 25 HA 0.10 0.19 1.11 -0.75 4.62 5.27 1plsA18 TRP 25 HB2 0.10 -0.06 -0.34 -0.04 3.23 2.89 1plsA18 TRP 25 HB3 0.15 0.02 -0.66 -0.04 3.23 2.70 1plsA18 TRP 25 HD1 0.27 -0.05 -0.39 -0.04 7.22 7.01 1plsA18 TRP 25 HE1 0.13 0.08 -0.06 -0.04 10.20 10.30 1plsA18 TRP 25 HE3 0.23 -0.04 -0.25 -0.04 7.59 7.48 1plsA18 TRP 25 HZ2 0.11 0.04 -0.11 -0.04 7.44 7.45 1plsA18 TRP 25 HZ3 0.36 -0.05 -0.14 -0.04 7.13 7.26 1plsA18 TRP 25 HH2 0.17 0.04 -0.10 -0.04 7.19 7.26 1plsA18 VAL 26 H -1.05 0.55 0.27 -0.55 8.24 7.45 1plsA18 VAL 26 HA 0.16 0.02 0.83 -0.75 4.13 4.39 1plsA18 VAL 26 HB -0.17 0.14 -0.19 -0.04 2.12 1.86 1plsA18 VAL 26 HG13 -0.81 -0.02 -0.22 -0.04 0.97 -0.13 1plsA18 VAL 26 HG23 0.18 -0.03 -0.36 -0.04 0.95 0.71 1plsA18 VAL 27 H 0.17 0.45 0.10 -0.55 8.24 8.41 1plsA18 VAL 27 HA 0.02 0.13 1.06 -0.75 4.13 4.58 1plsA18 VAL 27 HB 0.16 0.04 0.04 -0.04 2.12 2.33 1plsA18 VAL 27 HG13 0.43 0.04 -0.09 -0.04 0.97 1.32 1plsA18 VAL 27 HG23 0.37 -0.06 0.21 -0.04 0.95 1.43 1plsA18 LEU 28 H -0.10 0.25 -0.13 -0.55 8.37 7.85 1plsA18 LEU 28 HA 0.02 0.03 0.62 -0.75 4.35 4.28 1plsA18 LEU 28 HB2 -0.13 -0.11 0.03 -0.04 1.64 1.39 1plsA18 LEU 28 HB3 -0.04 0.09 -0.09 -0.04 1.64 1.55 1plsA18 LEU 28 HG -0.42 -0.06 -0.17 -0.04 1.64 0.95 1plsA18 LEU 28 HD13 -0.26 0.01 -0.19 -0.04 0.93 0.45 1plsA18 LEU 28 HD23 0.30 0.01 -0.32 -0.04 0.89 0.83 1plsA18 LEU 29 H 0.00 0.38 0.39 -0.55 8.37 8.59 1plsA18 LEU 29 HA 0.00 -0.08 1.07 -0.75 4.35 4.59 1plsA18 LEU 29 HB2 0.01 0.29 0.17 -0.04 1.64 2.08 1plsA18 LEU 29 HB3 0.02 -0.10 0.18 -0.04 1.64 1.70 1plsA18 LEU 29 HG 0.04 -0.01 -0.47 -0.04 1.64 1.16 1plsA18 LEU 29 HD13 0.05 0.16 0.14 -0.04 0.93 1.24 1plsA18 LEU 29 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 1plsA18 GLU 30 H 0.00 0.15 0.20 -0.55 8.60 8.41 1plsA18 GLU 30 HA -0.01 0.14 0.47 -0.75 4.29 4.13 1plsA18 GLU 30 HB2 -0.00 0.11 0.08 -0.04 2.09 2.24 1plsA18 GLU 30 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 1plsA18 GLU 30 HG2 0.01 -0.10 0.14 -0.04 2.34 2.34 1plsA18 GLU 30 HG3 0.01 0.05 -0.06 -0.04 2.34 2.31 1plsA18 ASP 31 H 0.01 -0.01 -0.18 -0.55 8.40 7.68 1plsA18 ASP 31 HA 0.02 0.26 0.73 -0.75 4.63 4.89 1plsA18 ASP 31 HB2 0.04 0.04 0.17 -0.04 2.71 2.92 1plsA18 ASP 31 HB3 0.03 0.02 0.05 -0.04 2.70 2.77 1plsA18 GLY 32 H -0.00 0.28 -0.63 -0.55 8.43 7.52 1plsA18 GLY 32 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 1plsA18 GLY 32 HA3 -0.02 0.15 0.77 -0.51 4.01 4.40 1plsA18 ILE 33 H -0.04 0.42 0.29 -0.55 8.25 8.38 1plsA18 ILE 33 HA 0.01 0.10 1.16 -0.75 4.18 4.69 1plsA18 ILE 33 HB 0.00 -0.02 0.19 -0.04 1.89 2.02 1plsA18 ILE 33 HG12 0.06 -0.03 -0.05 -0.04 1.49 1.43 1plsA18 ILE 33 HG13 0.02 -0.10 0.02 -0.04 1.21 1.11 1plsA18 ILE 33 HG23 0.12 0.03 -0.30 -0.04 0.93 0.74 1plsA18 ILE 33 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.80 1plsA18 GLU 34 H -0.01 0.40 0.23 -0.55 8.60 8.67 1plsA18 GLU 34 HA -0.44 0.17 1.02 -0.75 4.29 4.28 1plsA18 GLU 34 HB2 -0.29 0.03 0.00 -0.04 2.09 1.79 1plsA18 GLU 34 HB3 -0.09 -0.03 -0.04 -0.04 1.99 1.79 1plsA18 GLU 34 HG2 0.11 0.06 0.26 -0.04 2.34 2.73 1plsA18 GLU 34 HG3 0.34 -0.00 0.02 -0.04 2.34 2.66 1plsA18 PHE 35 H -1.21 0.57 0.35 -0.55 8.34 7.49 1plsA18 PHE 35 HA -0.01 0.00 1.10 -0.75 4.62 4.96 1plsA18 PHE 35 HB2 -0.14 0.31 0.16 -0.04 3.15 3.45 1plsA18 PHE 35 HB3 -0.15 -0.15 -0.04 -0.04 3.06 2.67 1plsA18 PHE 35 HD2 -0.16 -0.05 -0.27 -0.04 7.28 6.77 1plsA18 PHE 35 HE2 -0.18 -0.05 -0.30 -0.04 7.38 6.81 1plsA18 PHE 35 HZ 0.09 0.04 -0.19 -0.04 7.32 7.22 1plsA18 TYR 36 H 0.59 0.35 0.08 -0.55 8.29 8.76 1plsA18 TYR 36 HA 0.20 0.00 0.97 -0.75 4.56 4.99 1plsA18 TYR 36 HB2 0.21 -0.02 -0.16 -0.04 3.06 3.04 1plsA18 TYR 36 HB3 0.11 0.16 0.01 -0.04 2.98 3.21 1plsA18 TYR 36 HD2 0.20 -0.04 -0.43 -0.04 7.15 6.84 1plsA18 TYR 36 HE2 0.08 0.06 -0.09 -0.04 6.85 6.86 1plsA18 LYS 37 H 0.29 0.19 0.14 -0.55 8.42 8.48 1plsA18 LYS 37 HA 0.16 0.14 0.85 -0.75 4.32 4.72 1plsA18 LYS 37 HB2 0.12 0.05 0.17 -0.04 1.87 2.17 1plsA18 LYS 37 HB3 0.09 -0.03 -0.01 -0.04 1.79 1.80 1plsA18 LYS 37 HG2 0.08 0.05 0.09 -0.04 1.46 1.64 1plsA18 LYS 37 HG3 0.07 0.03 0.03 -0.04 1.46 1.55 1plsA18 LYS 37 HD2 0.06 -0.06 0.00 -0.04 1.69 1.66 1plsA18 LYS 37 HD3 0.05 0.10 0.06 -0.04 1.68 1.85 1plsA18 LYS 37 HE2 0.03 0.01 0.00 -0.04 2.99 3.00 1plsA18 LYS 37 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 1plsA18 LYS 38 H 0.16 0.01 -0.07 -0.55 8.42 7.96 1plsA18 LYS 38 HA 0.06 0.31 0.78 -0.75 4.32 4.72 1plsA18 LYS 38 HB2 -0.07 -0.10 0.05 -0.04 1.87 1.71 1plsA18 LYS 38 HB3 -0.20 -0.11 0.17 -0.04 1.79 1.61 1plsA18 LYS 38 HG2 -0.07 0.03 -0.01 -0.04 1.46 1.38 1plsA18 LYS 38 HG3 0.00 0.20 -0.16 -0.04 1.46 1.47 1plsA18 LYS 38 HD2 0.02 0.10 -0.14 -0.04 1.69 1.63 1plsA18 LYS 38 HD3 0.02 -0.12 -0.10 -0.04 1.68 1.44 1plsA18 LYS 38 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1plsA18 LYS 38 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1plsA18 LYS 39 H -0.62 0.18 0.09 -0.55 8.42 7.51 1plsA18 LYS 39 HA -2.78 0.12 0.27 -0.75 4.32 1.17 1plsA18 LYS 39 HB2 -0.95 0.04 0.10 -0.04 1.87 1.02 1plsA18 LYS 39 HB3 -0.47 -0.08 0.05 -0.04 1.79 1.25 1plsA18 LYS 39 HG2 -0.25 0.00 -0.04 -0.04 1.46 1.13 1plsA18 LYS 39 HG3 -0.24 0.03 -0.10 -0.04 1.46 1.11 1plsA18 LYS 39 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 1plsA18 LYS 39 HD3 0.06 0.03 0.04 -0.04 1.68 1.77 1plsA18 LYS 39 HE2 -1.53 -0.04 0.00 -0.04 2.99 1.38 1plsA18 LYS 39 HE3 -0.38 -0.02 0.01 -0.04 2.99 2.56 1plsA18 SER 40 H -0.29 -0.22 -0.77 -0.55 8.46 6.64 1plsA18 SER 40 HA -0.92 0.25 0.54 -0.75 4.49 3.60 1plsA18 SER 40 HB2 -0.23 -0.15 -0.02 -0.04 3.95 3.51 1plsA18 SER 40 HB3 -0.38 0.09 0.02 -0.04 3.93 3.61 1plsA18 ASP 41 H -0.16 0.09 0.04 -0.55 8.40 7.83 1plsA18 ASP 41 HA -0.03 0.07 0.32 -0.75 4.63 4.23 1plsA18 ASP 41 HB2 0.06 -0.16 0.05 -0.04 2.71 2.61 1plsA18 ASP 41 HB3 0.15 0.26 -0.17 -0.04 2.70 2.90 1plsA18 ASN 42 H -0.13 -0.09 -0.80 -0.55 8.53 6.96 1plsA18 ASN 42 HA -0.04 0.00 0.19 -0.75 4.76 4.16 1plsA18 ASN 42 HB2 -0.04 -0.11 -0.16 -0.04 2.88 2.54 1plsA18 ASN 42 HB3 -0.00 0.15 -0.06 -0.04 2.79 2.83 1plsA18 ASN 42 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1plsA18 ASN 42 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.72 1plsA18 SER 43 H 0.14 0.15 -0.94 -0.55 8.46 7.26 1plsA18 SER 43 HA 0.11 0.08 0.52 -0.75 4.49 4.45 1plsA18 SER 43 HB2 0.06 0.10 -0.27 -0.04 3.95 3.80 1plsA18 SER 43 HB3 0.09 -0.12 0.12 -0.04 3.93 3.98 1plsA18 PRO 44 HA -0.28 0.07 0.51 -0.51 4.44 4.22 1plsA18 PRO 44 HB2 -0.47 -0.01 -0.07 -0.04 2.28 1.69 1plsA18 PRO 44 HB3 -0.87 -0.01 -0.04 -0.04 2.02 1.06 1plsA18 PRO 44 HG2 -0.06 0.04 0.02 -0.04 2.03 1.99 1plsA18 PRO 44 HG3 0.01 0.02 -0.01 -0.04 2.03 2.01 1plsA18 PRO 44 HD2 0.09 0.15 0.14 -0.04 3.68 4.01 1plsA18 PRO 44 HD3 0.29 0.08 -0.03 -0.04 3.65 3.95 1plsA18 LYS 45 H -0.07 0.50 0.46 -0.55 8.42 8.76 1plsA18 LYS 45 HA 0.06 0.13 0.68 -0.75 4.32 4.43 1plsA18 LYS 45 HB2 0.50 0.03 0.06 -0.04 1.87 2.42 1plsA18 LYS 45 HB3 0.25 0.03 0.02 -0.04 1.79 2.05 1plsA18 LYS 45 HG2 0.09 0.05 -0.03 -0.04 1.46 1.53 1plsA18 LYS 45 HG3 0.15 -0.08 -0.07 -0.04 1.46 1.42 1plsA18 LYS 45 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.60 1plsA18 LYS 45 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 1plsA18 LYS 45 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 1plsA18 LYS 45 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1plsA18 GLY 46 H -0.79 0.23 0.14 -0.55 8.43 7.47 1plsA18 GLY 46 HA2 -0.21 0.02 0.35 -0.51 4.01 3.66 1plsA18 GLY 46 HA3 0.12 0.12 0.42 -0.51 4.01 4.16 1plsA18 MET 47 H -0.21 0.15 0.18 -0.55 8.47 8.04 1plsA18 MET 47 HA -0.55 0.35 1.20 -0.75 4.52 4.76 1plsA18 MET 47 HB2 -0.14 -0.03 -0.03 -0.04 2.15 1.91 1plsA18 MET 47 HB3 -0.19 -0.02 -0.01 -0.04 2.03 1.77 1plsA18 MET 47 HG2 -0.39 0.00 -0.18 -0.04 2.63 2.03 1plsA18 MET 47 HG3 -0.28 -0.09 -0.19 -0.04 2.56 1.95 1plsA18 MET 47 HE3 -0.11 -0.00 -0.08 -0.04 2.10 1.87 1plsA18 ILE 48 H -0.11 0.23 0.25 -0.55 8.25 8.07 1plsA18 ILE 48 HA -0.04 0.23 0.93 -0.75 4.18 4.55 1plsA18 ILE 48 HB -0.03 -0.11 0.13 -0.04 1.89 1.83 1plsA18 ILE 48 HG12 -0.27 0.18 -0.38 -0.04 1.49 0.98 1plsA18 ILE 48 HG13 -0.03 0.11 -0.24 -0.04 1.21 1.01 1plsA18 ILE 48 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1plsA18 ILE 48 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 1plsA18 PRO 49 HA -0.02 0.15 0.53 -0.51 4.44 4.59 1plsA18 PRO 49 HB2 -0.02 -0.07 0.08 -0.04 2.28 2.23 1plsA18 PRO 49 HB3 -0.01 0.13 0.11 -0.04 2.02 2.22 1plsA18 PRO 49 HG2 -0.00 -0.19 0.17 -0.04 2.03 1.98 1plsA18 PRO 49 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 1plsA18 PRO 49 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 1plsA18 PRO 49 HD3 -0.00 0.24 0.08 -0.04 3.65 3.93 1plsA18 LEU 50 H -0.03 0.27 0.19 -0.55 8.37 8.25 1plsA18 LEU 50 HA -0.03 0.04 0.41 -0.75 4.35 4.01 1plsA18 LEU 50 HB2 -0.06 0.10 0.00 -0.04 1.64 1.65 1plsA18 LEU 50 HB3 -0.04 -0.01 0.23 -0.04 1.64 1.79 1plsA18 LEU 50 HG -0.02 -0.08 0.09 -0.04 1.64 1.59 1plsA18 LEU 50 HD13 -0.02 0.10 -0.43 -0.04 0.93 0.54 1plsA18 LEU 50 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1plsA18 LYS 51 H -0.06 -0.10 -0.68 -0.55 8.42 7.03 1plsA18 LYS 51 HA -0.14 0.10 0.32 -0.75 4.32 3.85 1plsA18 LYS 51 HB2 -0.05 -0.07 0.06 -0.04 1.87 1.76 1plsA18 LYS 51 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1plsA18 LYS 51 HG2 -0.05 0.02 -0.04 -0.04 1.46 1.35 1plsA18 LYS 51 HG3 -0.14 0.06 0.05 -0.04 1.46 1.40 1plsA18 LYS 51 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.58 1plsA18 LYS 51 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1plsA18 LYS 51 HE2 -0.28 0.04 0.00 -0.04 2.99 2.71 1plsA18 LYS 51 HE3 0.18 -0.01 -0.01 -0.04 2.99 3.12 1plsA18 GLY 52 H -0.03 -0.05 -0.23 -0.55 8.43 7.57 1plsA18 GLY 52 HA2 -0.03 0.19 0.47 -0.51 4.01 4.13 1plsA18 GLY 52 HA3 -0.03 0.01 0.38 -0.51 4.01 3.86 1plsA18 SER 53 H -0.02 0.18 -0.00 -0.55 8.46 8.07 1plsA18 SER 53 HA 0.00 0.28 0.62 -0.75 4.49 4.63 1plsA18 SER 53 HB2 -0.00 0.05 -0.11 -0.04 3.95 3.84 1plsA18 SER 53 HB3 0.01 -0.10 -0.14 -0.04 3.93 3.66 1plsA18 THR 54 H 0.01 -0.12 0.05 -0.55 8.28 7.67 1plsA18 THR 54 HA -0.01 0.25 0.83 -0.75 4.39 4.70 1plsA18 THR 54 HB 0.00 0.15 -0.11 -0.04 4.32 4.32 1plsA18 THR 54 HG23 0.02 -0.05 -0.24 -0.04 1.22 0.91 1plsA18 LEU 55 H -0.02 0.25 0.12 -0.55 8.37 8.18 1plsA18 LEU 55 HA -0.04 0.11 0.91 -0.75 4.35 4.58 1plsA18 LEU 55 HB2 -0.10 -0.00 -0.11 -0.04 1.64 1.39 1plsA18 LEU 55 HB3 -0.08 0.02 0.04 -0.04 1.64 1.59 1plsA18 LEU 55 HG -0.39 -0.02 -0.06 -0.04 1.64 1.13 1plsA18 LEU 55 HD13 -0.20 0.02 -0.11 -0.04 0.93 0.59 1plsA18 LEU 55 HD23 -0.21 -0.05 -0.34 -0.04 0.89 0.25 1plsA18 THR 56 H 0.11 0.23 0.01 -0.55 8.28 8.07 1plsA18 THR 56 HA 0.04 0.17 0.97 -0.75 4.39 4.81 1plsA18 THR 56 HB 0.13 -0.24 0.31 -0.04 4.32 4.48 1plsA18 THR 56 HG23 0.08 0.05 0.07 -0.04 1.22 1.39 1plsA18 SER 57 H 0.04 0.25 0.09 -0.55 8.46 8.29 1plsA18 SER 57 HA 0.10 -0.09 0.63 -0.75 4.49 4.37 1plsA18 SER 57 HB2 0.06 -0.03 -0.03 -0.04 3.95 3.91 1plsA18 SER 57 HB3 0.03 -0.04 -0.35 -0.04 3.93 3.53 1plsA18 PRO 58 HA 0.08 0.12 0.33 -0.51 4.44 4.45 1plsA18 PRO 58 HB2 0.03 -0.06 0.01 -0.04 2.28 2.23 1plsA18 PRO 58 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1plsA18 PRO 58 HG2 0.03 0.06 -0.11 -0.04 2.03 1.98 1plsA18 PRO 58 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 1plsA18 PRO 58 HD2 0.03 0.13 0.27 -0.04 3.68 4.06 1plsA18 PRO 58 HD3 0.03 0.08 0.20 -0.04 3.65 3.92 1plsA18 CYS 59 H 0.07 0.14 0.03 -0.55 8.50 8.19 1plsA18 CYS 59 HA 0.12 0.19 0.63 -0.75 4.58 4.76 1plsA18 CYS 59 HB2 0.18 0.01 -0.19 -0.04 2.97 2.92 1plsA18 CYS 59 HB3 0.11 -0.01 0.04 -0.04 2.97 3.07 1plsA18 GLN 60 H 0.09 0.01 0.07 -0.55 8.47 8.09 1plsA18 GLN 60 HA 0.05 0.30 0.64 -0.75 4.36 4.59 1plsA18 GLN 60 HB2 0.05 -0.03 0.16 -0.04 2.15 2.30 1plsA18 GLN 60 HB3 0.09 0.15 -0.21 -0.04 2.02 2.01 1plsA18 GLN 60 HG2 0.10 -0.14 -0.04 -0.04 2.40 2.28 1plsA18 GLN 60 HG3 0.10 -0.03 -0.07 -0.04 2.39 2.35 1plsA18 GLN 60 HE21 0.06 0.08 -0.09 -0.04 6.97 6.98 1plsA18 GLN 60 HE22 0.16 -0.07 -0.13 -0.04 7.69 7.61 1plsA18 ASP 61 H 0.03 0.24 0.09 -0.55 8.40 8.21 1plsA18 ASP 61 HA -0.02 0.16 0.58 -0.75 4.63 4.59 1plsA18 ASP 61 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 1plsA18 ASP 61 HB3 -0.03 0.05 0.13 -0.04 2.70 2.81 1plsA18 PHE 62 H 0.10 -0.08 -0.82 -0.55 8.34 6.99 1plsA18 PHE 62 HA -0.15 0.23 0.64 -0.75 4.62 4.59 1plsA18 PHE 62 HB2 -0.16 0.02 -0.03 -0.04 3.15 2.94 1plsA18 PHE 62 HB3 -0.15 -0.14 0.02 -0.04 3.06 2.75 1plsA18 PHE 62 HD2 -0.34 -0.01 -0.39 -0.04 7.28 6.51 1plsA18 PHE 62 HE2 -0.75 0.02 -0.13 -0.04 7.38 6.48 1plsA18 PHE 62 HZ 0.25 0.07 -0.19 -0.04 7.32 7.41 1plsA18 GLY 63 H 0.10 0.00 -0.06 -0.55 8.43 7.93 1plsA18 GLY 63 HA2 -0.29 0.29 0.71 -0.51 4.01 4.21 1plsA18 GLY 63 HA3 -0.29 -0.02 0.19 -0.51 4.01 3.37 1plsA18 LYS 64 H -0.07 0.04 -0.40 -0.55 8.42 7.44 1plsA18 LYS 64 HA -0.06 -0.03 0.34 -0.75 4.32 3.82 1plsA18 LYS 64 HB2 -0.04 0.15 0.19 -0.04 1.87 2.13 1plsA18 LYS 64 HB3 -0.07 0.02 0.12 -0.04 1.79 1.81 1plsA18 LYS 64 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.29 1plsA18 LYS 64 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1plsA18 LYS 64 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.52 1plsA18 LYS 64 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1plsA18 LYS 64 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1plsA18 LYS 64 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1plsA18 ARG 65 H -0.12 0.16 0.23 -0.55 8.46 8.18 1plsA18 ARG 65 HA -0.12 0.00 0.40 -0.75 4.34 3.86 1plsA18 ARG 65 HB2 -0.16 0.03 -0.48 -0.04 1.90 1.24 1plsA18 ARG 65 HB3 -0.15 -0.12 0.11 -0.04 1.80 1.60 1plsA18 ARG 65 HG2 -0.10 -0.05 0.23 -0.04 1.67 1.71 1plsA18 ARG 65 HG3 -0.12 0.09 0.02 -0.04 1.67 1.62 1plsA18 ARG 65 HD2 -0.11 -0.07 -0.00 -0.04 3.22 3.01 1plsA18 ARG 65 HD3 -0.09 -0.03 0.02 -0.04 3.22 3.08 1plsA18 MET 66 H -0.18 0.13 0.06 -0.55 8.47 7.94 1plsA18 MET 66 HA -0.44 0.08 0.39 -0.75 4.52 3.80 1plsA18 MET 66 HB2 -0.11 0.03 0.05 -0.04 2.15 2.08 1plsA18 MET 66 HB3 -0.10 -0.03 0.18 -0.04 2.03 2.03 1plsA18 MET 66 HG2 -0.08 0.02 0.05 -0.04 2.63 2.58 1plsA18 MET 66 HG3 -0.14 -0.05 0.08 -0.04 2.56 2.41 1plsA18 MET 66 HE3 -0.17 0.00 -0.02 -0.04 2.10 1.87 1plsA18 PHE 67 H -0.06 0.19 0.01 -0.55 8.34 7.92 1plsA18 PHE 67 HA 0.01 0.22 0.76 -0.75 4.62 4.86 1plsA18 PHE 67 HB2 0.01 0.00 0.01 -0.04 3.15 3.13 1plsA18 PHE 67 HB3 0.02 -0.03 0.01 -0.04 3.06 3.02 1plsA18 PHE 67 HD2 0.04 0.18 -0.10 -0.04 7.28 7.36 1plsA18 PHE 67 HE2 0.08 0.06 0.03 -0.04 7.38 7.51 1plsA18 PHE 67 HZ 0.07 0.03 0.04 -0.04 7.32 7.42 1plsA18 VAL 68 H 0.01 0.36 -0.14 -0.55 8.24 7.92 1plsA18 VAL 68 HA 0.00 0.25 0.90 -0.75 4.13 4.53 1plsA18 VAL 68 HB -0.15 0.01 -0.20 -0.04 2.12 1.74 1plsA18 VAL 68 HG13 -0.13 -0.08 -0.10 -0.04 0.97 0.62 1plsA18 VAL 68 HG23 0.02 -0.00 -0.28 -0.04 0.95 0.65 1plsA18 PHE 69 H -0.49 0.52 0.26 -0.55 8.34 8.08 1plsA18 PHE 69 HA 0.02 0.17 0.92 -0.75 4.62 4.97 1plsA18 PHE 69 HB2 -0.04 0.25 0.09 -0.04 3.15 3.41 1plsA18 PHE 69 HB3 -0.08 -0.09 -0.15 -0.04 3.06 2.71 1plsA18 PHE 69 HD2 -0.23 -0.05 -0.26 -0.04 7.28 6.70 1plsA18 PHE 69 HE2 -0.58 -0.04 -0.08 -0.04 7.38 6.64 1plsA18 PHE 69 HZ 0.26 -0.02 -0.13 -0.04 7.32 7.39 1plsA18 LYS 70 H 0.32 0.58 0.24 -0.55 8.42 9.00 1plsA18 LYS 70 HA -0.11 0.42 0.99 -0.75 4.32 4.87 1plsA18 LYS 70 HB2 0.30 -0.07 -0.15 -0.04 1.87 1.91 1plsA18 LYS 70 HB3 0.15 0.00 0.09 -0.04 1.79 1.99 1plsA18 LYS 70 HG2 -0.42 0.02 -0.16 -0.04 1.46 0.86 1plsA18 LYS 70 HG3 -0.06 -0.04 -0.13 -0.04 1.46 1.18 1plsA18 LYS 70 HD2 0.02 -0.04 -0.48 -0.04 1.69 1.15 1plsA18 LYS 70 HD3 -0.02 0.02 -0.23 -0.04 1.68 1.40 1plsA18 LYS 70 HE2 0.18 -0.06 -0.11 -0.04 2.99 2.96 1plsA18 LYS 70 HE3 0.10 0.00 -0.03 -0.04 2.99 3.02 1plsA18 ILE 71 H 0.10 0.49 0.31 -0.55 8.25 8.60 1plsA18 ILE 71 HA 0.09 0.23 0.80 -0.75 4.18 4.55 1plsA18 ILE 71 HB 0.27 -0.00 0.15 -0.04 1.89 2.27 1plsA18 ILE 71 HG12 -0.00 0.22 0.08 -0.04 1.49 1.74 1plsA18 ILE 71 HG13 0.11 -0.17 -0.04 -0.04 1.21 1.07 1plsA18 ILE 71 HG23 0.06 -0.04 -0.08 -0.04 0.93 0.83 1plsA18 ILE 71 HD13 0.10 -0.02 -0.09 -0.04 0.88 0.83 1plsA18 THR 72 H 0.03 0.22 0.15 -0.55 8.28 8.14 1plsA18 THR 72 HA -0.00 0.20 0.61 -0.75 4.39 4.45 1plsA18 THR 72 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1plsA18 THR 72 HG23 0.01 0.02 -0.18 -0.04 1.22 1.02 1plsA18 THR 73 H 0.07 0.45 -0.09 -0.55 8.28 8.17 1plsA18 THR 73 HA 0.02 0.02 0.40 -0.75 4.39 4.08 1plsA18 THR 73 HB 0.03 0.04 0.17 -0.04 4.32 4.51 1plsA18 THR 73 HG23 0.13 0.12 0.11 -0.04 1.22 1.54 1plsA18 THR 74 H -0.00 0.08 -0.08 -0.55 8.28 7.73 1plsA18 THR 74 HA -0.00 0.23 0.36 -0.75 4.39 4.23 1plsA18 THR 74 HB -0.02 0.09 0.08 -0.04 4.32 4.43 1plsA18 THR 74 HG23 -0.01 -0.08 0.01 -0.04 1.22 1.10 1plsA18 LYS 75 H 0.01 -0.08 -0.82 -0.55 8.42 6.97 1plsA18 LYS 75 HA 0.00 0.17 0.56 -0.75 4.32 4.30 1plsA18 LYS 75 HB2 0.01 -0.07 0.04 -0.04 1.87 1.80 1plsA18 LYS 75 HB3 0.01 0.01 0.11 -0.04 1.79 1.89 1plsA18 LYS 75 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 1plsA18 LYS 75 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1plsA18 LYS 75 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1plsA18 LYS 75 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1plsA18 LYS 75 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1plsA18 LYS 75 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1plsA18 GLN 76 H 0.01 0.39 -0.76 -0.55 8.47 7.57 1plsA18 GLN 76 HA 0.01 0.00 0.17 -0.75 4.36 3.79 1plsA18 GLN 76 HB2 0.01 0.11 -0.17 -0.04 2.15 2.06 1plsA18 GLN 76 HB3 0.01 -0.07 0.16 -0.04 2.02 2.08 1plsA18 GLN 76 HG2 0.01 0.10 -0.02 -0.04 2.40 2.45 1plsA18 GLN 76 HG3 0.01 -0.01 -0.12 -0.04 2.39 2.23 1plsA18 GLN 76 HE21 0.01 0.05 -0.02 -0.04 6.97 6.98 1plsA18 GLN 76 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.61 1plsA18 GLN 77 H 0.02 0.04 -0.74 -0.55 8.47 7.24 1plsA18 GLN 77 HA -0.04 0.16 0.70 -0.75 4.36 4.43 1plsA18 GLN 77 HB2 0.05 -0.11 0.03 -0.04 2.15 2.08 1plsA18 GLN 77 HB3 0.13 -0.03 0.16 -0.04 2.02 2.24 1plsA18 GLN 77 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 1plsA18 GLN 77 HG3 -0.02 0.06 0.06 -0.04 2.39 2.45 1plsA18 GLN 77 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 1plsA18 GLN 77 HE22 0.01 -0.04 0.03 -0.04 7.69 7.64 1plsA18 ASP 78 H -0.09 0.29 0.09 -0.55 8.40 8.15 1plsA18 ASP 78 HA -0.20 0.29 0.50 -0.75 4.63 4.46 1plsA18 ASP 78 HB2 -0.14 -0.02 0.08 -0.04 2.71 2.59 1plsA18 ASP 78 HB3 -0.74 -0.06 -0.03 -0.04 2.70 1.83 1plsA18 HIS 79 H -0.39 0.38 0.24 -0.55 8.41 8.10 1plsA18 HIS 79 HA -0.41 0.22 0.88 -0.75 4.63 4.56 1plsA18 HIS 79 HB2 -0.08 -0.09 0.12 -0.04 3.26 3.17 1plsA18 HIS 79 HB3 -0.12 -0.05 -0.01 -0.04 3.20 2.98 1plsA18 HIS 79 HD2 -0.03 0.14 -0.11 -0.04 6.97 6.92 1plsA18 HIS 79 HE1 0.26 -0.01 -0.08 -0.04 7.75 7.88 1plsA18 PHE 80 H -0.38 0.25 0.11 -0.55 8.34 7.77 1plsA18 PHE 80 HA -0.19 0.44 1.10 -0.75 4.62 5.22 1plsA18 PHE 80 HB2 0.06 -0.01 0.12 -0.04 3.15 3.27 1plsA18 PHE 80 HB3 0.19 -0.03 -0.02 -0.04 3.06 3.16 1plsA18 PHE 80 HD2 -0.14 0.01 -0.03 -0.04 7.28 7.07 1plsA18 PHE 80 HE2 -0.09 0.05 -0.10 -0.04 7.38 7.20 1plsA18 PHE 80 HZ -0.07 0.04 -0.07 -0.04 7.32 7.18 1plsA18 PHE 81 H -0.68 0.45 0.30 -0.55 8.34 7.85 1plsA18 PHE 81 HA -1.12 0.25 0.93 -0.75 4.62 3.93 1plsA18 PHE 81 HB2 -0.58 0.16 -0.22 -0.04 3.15 2.47 1plsA18 PHE 81 HB3 -0.55 -0.11 -0.32 -0.04 3.06 2.03 1plsA18 PHE 81 HD2 -0.31 0.14 -0.32 -0.04 7.28 6.75 1plsA18 PHE 81 HE2 -0.03 -0.05 -0.35 -0.04 7.38 6.92 1plsA18 PHE 81 HZ -0.20 -0.06 -0.16 -0.04 7.32 6.86 1plsA18 GLN 82 H 0.38 0.49 0.27 -0.55 8.47 9.06 1plsA18 GLN 82 HA -0.08 0.25 1.20 -0.75 4.36 4.97 1plsA18 GLN 82 HB2 0.26 -0.11 -0.17 -0.04 2.15 2.09 1plsA18 GLN 82 HB3 0.46 -0.03 0.09 -0.04 2.02 2.50 1plsA18 GLN 82 HG2 0.17 0.07 -0.03 -0.04 2.40 2.58 1plsA18 GLN 82 HG3 0.11 -0.33 -0.48 -0.04 2.39 1.65 1plsA18 GLN 82 HE21 0.18 -0.05 -0.10 -0.04 6.97 6.97 1plsA18 GLN 82 HE22 0.15 -0.08 0.02 -0.04 7.69 7.74 1plsA18 ALA 83 H 0.04 0.30 0.18 -0.55 8.40 8.37 1plsA18 ALA 83 HA -0.02 0.12 0.63 -0.75 4.34 4.31 1plsA18 ALA 83 HB3 -0.07 0.01 -0.00 -0.04 1.41 1.31 1plsA18 ALA 84 H -0.30 0.03 0.06 -0.55 8.40 7.65 1plsA18 ALA 84 HA 0.05 0.24 0.78 -0.75 4.34 4.64 1plsA18 ALA 84 HB3 -0.21 0.01 0.14 -0.04 1.41 1.30 1plsA18 PHE 85 H -1.32 0.00 0.15 -0.55 8.34 6.62 1plsA18 PHE 85 HA 0.07 0.33 0.88 -0.75 4.62 5.15 1plsA18 PHE 85 HB2 -0.12 -0.12 0.15 -0.04 3.15 3.02 1plsA18 PHE 85 HB3 0.04 0.16 0.08 -0.04 3.06 3.30 1plsA18 PHE 85 HD2 -0.00 -0.04 -0.06 -0.04 7.28 7.14 1plsA18 PHE 85 HE2 0.04 0.09 0.02 -0.04 7.38 7.48 1plsA18 PHE 85 HZ 0.05 0.10 0.03 -0.04 7.32 7.46 1plsA18 LEU 86 H -0.58 0.23 0.15 -0.55 8.37 7.62 1plsA18 LEU 86 HA -1.42 0.12 0.40 -0.75 4.35 2.70 1plsA18 LEU 86 HB2 -0.32 0.11 0.12 -0.04 1.64 1.52 1plsA18 LEU 86 HB3 -0.18 -0.04 0.20 -0.04 1.64 1.58 1plsA18 LEU 86 HG -0.13 -0.06 -0.19 -0.04 1.64 1.22 1plsA18 LEU 86 HD13 0.09 0.03 -0.01 -0.04 0.93 1.00 1plsA18 LEU 86 HD23 -0.02 -0.05 -0.08 -0.04 0.89 0.70 1plsA18 GLU 87 H 0.02 0.14 -0.02 -0.55 8.60 8.19 1plsA18 GLU 87 HA 0.00 0.11 0.36 -0.75 4.29 4.01 1plsA18 GLU 87 HB2 0.16 -0.01 0.13 -0.04 2.09 2.34 1plsA18 GLU 87 HB3 0.29 0.03 -0.02 -0.04 1.99 2.26 1plsA18 GLU 87 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 1plsA18 GLU 87 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 1plsA18 GLU 88 H -0.07 0.02 -0.30 -0.55 8.60 7.71 1plsA18 GLU 88 HA -0.03 0.11 0.39 -0.75 4.29 4.01 1plsA18 GLU 88 HB2 -1.13 0.06 0.12 -0.04 2.09 1.10 1plsA18 GLU 88 HB3 -1.11 -0.16 0.14 -0.04 1.99 0.82 1plsA18 GLU 88 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 1plsA18 GLU 88 HG3 0.12 0.08 0.10 -0.04 2.34 2.59 1plsA18 ARG 89 H -0.25 0.36 -0.49 -0.55 8.46 7.52 1plsA18 ARG 89 HA 0.05 -0.01 0.47 -0.75 4.34 4.09 1plsA18 ARG 89 HB2 -0.12 0.01 0.06 -0.04 1.90 1.81 1plsA18 ARG 89 HB3 -0.20 0.15 0.31 -0.04 1.80 2.02 1plsA18 ARG 89 HG2 0.07 -0.05 -0.28 -0.04 1.67 1.37 1plsA18 ARG 89 HG3 0.17 0.03 -0.11 -0.04 1.67 1.71 1plsA18 ARG 89 HD2 0.15 -0.02 -0.03 -0.04 3.22 3.29 1plsA18 ARG 89 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.09 1plsA18 ASP 90 H -0.06 0.48 0.09 -0.55 8.40 8.37 1plsA18 ASP 90 HA -0.04 0.03 0.32 -0.75 4.63 4.18 1plsA18 ASP 90 HB2 -0.03 0.04 0.09 -0.04 2.71 2.78 1plsA18 ASP 90 HB3 -0.03 0.02 -0.05 -0.04 2.70 2.61 1plsA18 ALA 91 H 0.00 0.43 -0.44 -0.55 8.40 7.84 1plsA18 ALA 91 HA -0.04 0.04 0.37 -0.75 4.34 3.95 1plsA18 ALA 91 HB3 -0.03 0.04 0.06 -0.04 1.41 1.45 1plsA18 TRP 92 H 0.22 0.48 -0.33 -0.55 7.97 7.80 1plsA18 TRP 92 HA -0.02 0.03 0.48 -0.75 4.62 4.35 1plsA18 TRP 92 HB2 0.09 0.26 0.29 -0.04 3.23 3.83 1plsA18 TRP 92 HB3 0.32 -0.03 -0.04 -0.04 3.23 3.44 1plsA18 TRP 92 HD1 -0.11 0.17 0.08 -0.04 7.22 7.31 1plsA18 TRP 92 HE1 -0.24 -0.03 -0.05 -0.04 10.20 9.83 1plsA18 TRP 92 HE3 0.04 -0.00 -0.17 -0.04 7.59 7.41 1plsA18 TRP 92 HZ2 -0.47 -0.07 -0.15 -0.04 7.44 6.70 1plsA18 TRP 92 HZ3 -0.20 -0.00 -0.30 -0.04 7.13 6.59 1plsA18 TRP 92 HH2 -0.46 0.28 -0.12 -0.04 7.19 6.85 1plsA18 VAL 93 H 0.13 0.58 0.02 -0.55 8.24 8.42 1plsA18 VAL 93 HA -0.11 -0.01 0.32 -0.75 4.13 3.59 1plsA18 VAL 93 HB -0.33 0.00 -0.03 -0.04 2.12 1.72 1plsA18 VAL 93 HG13 -1.39 0.00 -0.06 -0.04 0.97 -0.52 1plsA18 VAL 93 HG23 -0.14 0.05 -0.03 -0.04 0.95 0.78 1plsA18 ARG 94 H -0.03 0.20 -1.08 -0.55 8.46 7.01 1plsA18 ARG 94 HA -0.06 0.05 0.52 -0.75 4.34 4.09 1plsA18 ARG 94 HB2 -0.06 0.09 0.20 -0.04 1.90 2.09 1plsA18 ARG 94 HB3 -0.06 -0.07 -0.03 -0.04 1.80 1.60 1plsA18 ARG 94 HG2 -0.05 -0.06 -0.06 -0.04 1.67 1.46 1plsA18 ARG 94 HG3 -0.04 -0.12 -0.22 -0.04 1.67 1.25 1plsA18 ARG 94 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1plsA18 ARG 94 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1plsA18 ASP 95 H -0.09 0.48 -0.07 -0.55 8.40 8.17 1plsA18 ASP 95 HA -0.09 0.09 0.61 -0.75 4.63 4.48 1plsA18 ASP 95 HB2 -0.25 0.18 0.18 -0.04 2.71 2.78 1plsA18 ASP 95 HB3 -0.23 -0.06 -0.07 -0.04 2.70 2.30 1plsA18 ILE 96 H -0.02 0.48 -0.13 -0.55 8.25 8.03 1plsA18 ILE 96 HA -0.00 0.08 0.46 -0.75 4.18 3.96 1plsA18 ILE 96 HB 0.07 0.02 -0.00 -0.04 1.89 1.94 1plsA18 ILE 96 HG12 0.11 -0.05 -0.12 -0.04 1.49 1.39 1plsA18 ILE 96 HG13 0.25 0.14 -0.09 -0.04 1.21 1.47 1plsA18 ILE 96 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 1plsA18 ILE 96 HD13 0.38 -0.00 -0.17 -0.04 0.88 1.05 1plsA18 ASN 97 H -0.05 0.30 -0.33 -0.55 8.53 7.91 1plsA18 ASN 97 HA -0.04 0.10 0.50 -0.75 4.76 4.57 1plsA18 ASN 97 HB2 -0.08 0.02 0.04 -0.04 2.88 2.81 1plsA18 ASN 97 HB3 -0.06 0.07 0.04 -0.04 2.79 2.79 1plsA18 ASN 97 HD21 -0.04 -0.05 -0.21 -0.04 7.03 6.68 1plsA18 ASN 97 HD22 -0.04 0.06 -0.12 -0.04 7.74 7.60 1plsA18 LYS 98 H -0.05 0.30 -0.30 -0.55 8.42 7.82 1plsA18 LYS 98 HA -0.04 0.07 0.43 -0.75 4.32 4.02 1plsA18 LYS 98 HB2 -0.05 0.06 0.19 -0.04 1.87 2.04 1plsA18 LYS 98 HB3 -0.05 -0.05 0.22 -0.04 1.79 1.87 1plsA18 LYS 98 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 1plsA18 LYS 98 HG3 -0.03 -0.03 -0.16 -0.04 1.46 1.19 1plsA18 LYS 98 HD2 -0.03 0.00 0.02 -0.04 1.69 1.63 1plsA18 LYS 98 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1plsA18 LYS 98 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1plsA18 LYS 98 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 1plsA18 ALA 99 H -0.05 0.36 -0.24 -0.55 8.40 7.93 1plsA18 ALA 99 HA -0.03 0.03 0.37 -0.75 4.34 3.95 1plsA18 ALA 99 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 1plsA18 ILE 100 H -0.03 0.26 -0.57 -0.55 8.25 7.36 1plsA18 ILE 100 HA -0.03 0.02 0.44 -0.75 4.18 3.86 1plsA18 ILE 100 HB -0.03 0.09 0.18 -0.04 1.89 2.08 1plsA18 ILE 100 HG12 -0.02 -0.15 0.03 -0.04 1.49 1.30 1plsA18 ILE 100 HG13 -0.02 0.03 0.08 -0.04 1.21 1.26 1plsA18 ILE 100 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1plsA18 ILE 100 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.67 1plsA18 LYS 101 H -0.03 0.42 -0.38 -0.55 8.42 7.88 1plsA18 LYS 101 HA -0.03 0.09 0.56 -0.75 4.32 4.18 1plsA18 LYS 101 HB2 -0.03 0.08 0.14 -0.04 1.87 2.03 1plsA18 LYS 101 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 1plsA18 LYS 101 HG2 -0.02 -0.03 0.12 -0.04 1.46 1.48 1plsA18 LYS 101 HG3 -0.03 0.01 0.11 -0.04 1.46 1.51 1plsA18 LYS 101 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1plsA18 LYS 101 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1plsA18 LYS 101 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1plsA18 LYS 101 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1plsA18 CYS 102 H -0.03 0.26 -0.62 -0.55 8.50 7.57 1plsA18 CYS 102 HA -0.02 0.10 0.73 -0.75 4.58 4.64 1plsA18 CYS 102 HB2 -0.03 0.16 0.08 -0.04 2.97 3.14 1plsA18 CYS 102 HB3 -0.02 -0.00 0.04 -0.04 2.97 2.94 1plsA18 ILE 103 H -0.03 0.39 -0.08 -0.55 8.25 7.99 1plsA18 ILE 103 HA -0.01 0.07 0.71 -0.75 4.18 4.20 1plsA18 ILE 103 HB -0.01 -0.03 0.29 -0.04 1.89 2.09 1plsA18 ILE 103 HG12 -0.01 -0.05 0.20 -0.04 1.49 1.59 1plsA18 ILE 103 HG13 -0.03 -0.04 -0.05 -0.04 1.21 1.05 1plsA18 ILE 103 HG23 -0.04 -0.00 0.19 -0.04 0.93 1.04 1plsA18 ILE 103 HD13 0.01 -0.07 0.03 -0.04 0.88 0.81 1plsA18 GLU 104 H -0.04 0.21 -0.31 -0.55 8.60 7.92 1plsA18 GLU 104 HA -0.08 0.08 0.40 -0.75 4.29 3.93 1plsA18 GLU 104 HB2 -0.04 0.02 -0.02 -0.04 2.09 2.01 1plsA18 GLU 104 HB3 -0.06 -0.04 0.15 -0.04 1.99 2.00 1plsA18 GLU 104 HG2 -0.06 0.03 0.13 -0.04 2.34 2.40 1plsA18 GLU 104 HG3 -0.04 -0.07 0.25 -0.04 2.34 2.44 1plsA18 GLY 105 H -0.02 0.14 -0.83 -0.55 8.43 7.17 1plsA18 GLY 105 HA2 -0.00 0.15 0.83 -0.51 4.01 4.48 1plsA18 GLY 105 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.73 1plsA18 LEU 106 H -0.00 0.37 -0.36 -0.55 8.37 7.83 1plsA18 LEU 106 HA 0.02 0.10 0.85 -0.75 4.35 4.56 1plsA18 LEU 106 HB2 0.00 0.06 0.26 -0.04 1.64 1.92 1plsA18 LEU 106 HB3 0.01 -0.03 0.28 -0.04 1.64 1.87 1plsA18 LEU 106 HG 0.01 -0.07 0.04 -0.04 1.64 1.58 1plsA18 LEU 106 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1plsA18 LEU 106 HD23 0.01 0.06 -0.07 -0.04 0.89 0.85 1plsA18 GLU 107 H 0.03 0.16 -0.41 -0.55 8.60 7.83 1plsA18 GLU 107 HA 0.04 -0.02 0.28 -0.75 4.29 3.84 1plsA18 GLU 107 HB2 0.01 0.23 -0.35 -0.04 2.09 1.93 1plsA18 GLU 107 HB3 -0.04 -0.17 0.11 -0.04 1.99 1.86 1plsA18 GLU 107 HG2 0.01 0.06 0.09 -0.04 2.34 2.46 1plsA18 GLU 107 HG3 0.03 -0.03 -0.06 -0.04 2.34 2.24 1plsA18 HIS 108 H 0.06 0.02 0.11 -0.55 8.41 8.06 1plsA18 HIS 108 HA 0.01 0.21 0.58 -0.75 4.63 4.67 1plsA18 HIS 108 HB2 -0.00 0.20 -0.21 -0.04 3.26 3.21 1plsA18 HIS 108 HB3 0.02 -0.18 0.03 -0.04 3.20 3.02 1plsA18 HIS 108 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.84 1plsA18 HIS 108 HE1 -0.10 -0.05 -0.00 -0.04 7.75 7.55 1plsA18 HIS 109 H 0.06 -0.05 0.22 -0.55 8.41 8.10 1plsA18 HIS 109 HA -0.15 0.17 0.63 -0.75 4.63 4.53 1plsA18 HIS 109 HB2 -0.49 -0.02 -0.27 -0.04 3.26 2.45 1plsA18 HIS 109 HB3 -0.15 -0.03 -0.05 -0.04 3.20 2.93 1plsA18 HIS 109 HD2 -0.09 -0.03 -0.02 -0.04 6.97 6.78 1plsA18 HIS 109 HE1 -0.05 -0.01 0.05 -0.04 7.75 7.69 1plsA18 HIS 110 H 0.10 -0.04 0.20 -0.55 8.41 8.13 1plsA18 HIS 110 HA -0.10 0.10 0.59 -0.75 4.63 4.46 1plsA18 HIS 110 HB2 0.02 -0.04 0.14 -0.04 3.26 3.34 1plsA18 HIS 110 HB3 0.03 0.06 -0.12 -0.04 3.20 3.13 1plsA18 HIS 110 HD2 -0.06 0.04 -0.06 -0.04 6.97 6.85 1plsA18 HIS 110 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 1plsA18 HIS 111 H -0.23 0.10 0.14 -0.55 8.41 7.87 1plsA18 HIS 111 HA -0.10 0.18 0.75 -0.75 4.63 4.71 1plsA18 HIS 111 HB2 -0.47 -0.02 0.23 -0.04 3.26 2.96 1plsA18 HIS 111 HB3 -0.92 0.03 0.08 -0.04 3.20 2.35 1plsA18 HIS 111 HD2 -0.18 0.01 0.01 -0.04 6.97 6.77 1plsA18 HIS 111 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 1plsA18 HIS 112 H -0.46 0.22 0.19 -0.55 8.41 7.80 1plsA18 HIS 112 HA 0.12 0.09 0.51 -0.75 4.63 4.60 1plsA18 HIS 112 HB2 0.05 -0.06 -0.00 -0.04 3.26 3.22 1plsA18 HIS 112 HB3 0.06 0.17 -0.04 -0.04 3.20 3.35 1plsA18 HIS 112 HD2 -0.03 0.07 -0.09 -0.04 6.97 6.87 1plsA18 HIS 112 HE1 -0.10 0.03 -0.03 -0.04 7.75 7.61 1plsA18 HIS 113 H 0.35 0.15 0.04 -0.55 8.41 8.41 1plsA18 HIS 113 HA 0.00 0.16 0.45 -0.75 4.63 4.49 1plsA18 HIS 113 HB2 0.04 0.01 0.11 -0.04 3.26 3.38 1plsA18 HIS 113 HB3 0.03 0.04 0.08 -0.04 3.20 3.30 1plsA18 HIS 113 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 1plsA18 HIS 113 HE1 0.33 0.00 -0.08 -0.04 7.75 7.96