============================================================================= 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 6.557 9.458 8.506 -99.200 -91.000 PHE 18 1.000 21.430 0.855 -13.056 -99.200 -91.000 TRP 21 1.040 14.904 -0.753 -1.607 -99.200 -91.000 TRP6 21 1.020 13.068 -1.483 -0.251 -99.200 -91.000 TRP 25 1.040 1.945 11.093 2.646 -99.200 -91.000 TRP6 25 1.020 2.489 11.222 4.978 -99.200 -91.000 PHE 35 1.000 2.601 3.994 -3.976 -99.200 -91.000 TYR 36 0.840 -0.154 11.052 -3.570 -99.200 -91.000 PHE 62 1.000 15.253 -5.904 -3.367 -99.200 -91.000 PHE 67 1.000 11.751 -3.865 10.627 -99.200 -91.000 PHE 69 1.000 4.010 -3.653 1.640 -99.200 -91.000 HIS 79 0.900 2.959 -1.035 -6.611 -99.200 -91.000 PHE 80 1.000 9.409 -4.567 -5.032 -99.200 -91.000 PHE 81 1.000 5.413 0.103 2.601 -99.200 -91.000 PHE 85 1.000 8.651 2.604 13.494 -99.200 -91.000 TRP 92 1.040 2.268 1.669 6.494 -99.200 -91.000 TRP6 92 1.020 1.056 2.856 4.800 -99.200 -91.000 HIS 108 0.900 -19.615 -1.404 -4.883 -99.200 -91.000 HIS 109 0.900 -26.271 -0.157 -3.055 -99.200 -91.000 HIS 110 0.900 -20.479 -4.187 -8.384 -99.200 -91.000 HIS 111 0.900 -20.669 3.882 -8.797 -99.200 -91.000 HIS 112 0.900 -17.348 1.295 -11.585 -99.200 -91.000 HIS 113 0.900 -24.963 1.071 -17.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA7 MET 1 HA -0.00 -0.06 0.17 -0.75 4.52 3.87 1plsA7 MET 1 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 1plsA7 MET 1 HB3 -0.00 -0.04 0.07 -0.04 2.03 2.02 1plsA7 MET 1 HG2 -0.00 0.00 0.02 -0.04 2.63 2.60 1plsA7 MET 1 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 1plsA7 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1plsA7 GLU 2 H 0.00 0.02 0.08 -0.55 8.60 8.15 1plsA7 GLU 2 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1plsA7 GLU 2 HB2 0.01 0.07 0.04 -0.04 2.09 2.16 1plsA7 GLU 2 HB3 0.01 -0.04 0.14 -0.04 1.99 2.05 1plsA7 GLU 2 HG2 -0.00 -0.08 0.09 -0.04 2.34 2.31 1plsA7 GLU 2 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 1plsA7 PRO 3 HA 0.03 0.07 0.32 -0.51 4.44 4.34 1plsA7 PRO 3 HB2 0.05 -0.02 -0.03 -0.04 2.28 2.24 1plsA7 PRO 3 HB3 0.06 -0.00 0.09 -0.04 2.02 2.12 1plsA7 PRO 3 HG2 0.02 0.01 0.06 -0.04 2.03 2.09 1plsA7 PRO 3 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1plsA7 PRO 3 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1plsA7 PRO 3 HD3 0.01 0.15 0.23 -0.04 3.65 3.99 1plsA7 LYS 4 H 0.03 0.08 0.00 -0.55 8.42 7.98 1plsA7 LYS 4 HA 0.02 0.18 0.68 -0.75 4.32 4.44 1plsA7 LYS 4 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 1plsA7 LYS 4 HB3 0.00 -0.05 0.10 -0.04 1.79 1.81 1plsA7 LYS 4 HG2 0.01 0.21 -0.06 -0.04 1.46 1.58 1plsA7 LYS 4 HG3 0.01 0.16 -0.31 -0.04 1.46 1.27 1plsA7 LYS 4 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1plsA7 LYS 4 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.55 1plsA7 LYS 4 HE2 0.00 0.13 -0.05 -0.04 2.99 3.03 1plsA7 LYS 4 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.86 1plsA7 ARG 5 H 0.04 0.17 -0.05 -0.55 8.46 8.07 1plsA7 ARG 5 HA 0.02 0.03 0.79 -0.75 4.34 4.43 1plsA7 ARG 5 HB2 0.06 0.01 -0.15 -0.04 1.90 1.77 1plsA7 ARG 5 HB3 0.04 0.08 -0.24 -0.04 1.80 1.65 1plsA7 ARG 5 HG2 0.12 0.08 -0.06 -0.04 1.67 1.77 1plsA7 ARG 5 HG3 0.07 -0.13 -0.20 -0.04 1.67 1.36 1plsA7 ARG 5 HD2 0.09 -0.04 -0.09 -0.04 3.22 3.14 1plsA7 ARG 5 HD3 0.15 0.03 -0.07 -0.04 3.22 3.28 1plsA7 ILE 6 H -0.03 0.15 0.30 -0.55 8.25 8.13 1plsA7 ILE 6 HA -0.05 0.12 0.54 -0.75 4.18 4.03 1plsA7 ILE 6 HB -0.07 0.04 0.14 -0.04 1.89 1.96 1plsA7 ILE 6 HG12 -0.03 0.06 0.00 -0.04 1.49 1.48 1plsA7 ILE 6 HG13 -0.03 -0.14 0.09 -0.04 1.21 1.10 1plsA7 ILE 6 HG23 -0.09 0.00 -0.12 -0.04 0.93 0.67 1plsA7 ILE 6 HD13 -0.03 0.01 0.00 -0.04 0.88 0.82 1plsA7 ARG 7 H -0.14 0.45 0.16 -0.55 8.46 8.37 1plsA7 ARG 7 HA -0.31 0.21 0.90 -0.75 4.34 4.39 1plsA7 ARG 7 HB2 -0.46 -0.02 0.02 -0.04 1.90 1.40 1plsA7 ARG 7 HB3 -1.30 -0.06 -0.08 -0.04 1.80 0.32 1plsA7 ARG 7 HG2 -0.34 0.17 -0.05 -0.04 1.67 1.40 1plsA7 ARG 7 HG3 -0.46 0.02 -0.05 -0.04 1.67 1.14 1plsA7 ARG 7 HD2 -0.62 -0.01 -0.09 -0.04 3.22 2.45 1plsA7 ARG 7 HD3 -1.35 -0.07 -0.10 -0.04 3.22 1.66 1plsA7 GLU 8 H -0.30 0.26 0.12 -0.55 8.60 8.13 1plsA7 GLU 8 HA -0.08 0.29 0.92 -0.75 4.29 4.66 1plsA7 GLU 8 HB2 0.13 0.02 -0.01 -0.04 2.09 2.19 1plsA7 GLU 8 HB3 0.07 0.00 -0.04 -0.04 1.99 1.98 1plsA7 GLU 8 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.37 1plsA7 GLU 8 HG3 0.22 0.01 -0.07 -0.04 2.34 2.46 1plsA7 GLY 9 H -0.62 0.52 0.28 -0.55 8.43 8.07 1plsA7 GLY 9 HA2 -0.97 0.13 0.52 -0.51 4.01 3.18 1plsA7 GLY 9 HA3 -0.41 -0.04 0.36 -0.51 4.01 3.40 1plsA7 TYR 10 H -0.72 0.14 0.07 -0.55 8.29 7.24 1plsA7 TYR 10 HA -0.15 0.30 1.05 -0.75 4.56 5.01 1plsA7 TYR 10 HB2 0.09 0.02 0.08 -0.04 3.06 3.21 1plsA7 TYR 10 HB3 0.40 0.02 -0.02 -0.04 2.98 3.34 1plsA7 TYR 10 HD2 0.31 0.02 0.06 -0.04 7.15 7.50 1plsA7 TYR 10 HE2 0.22 -0.00 0.02 -0.04 6.85 7.04 1plsA7 LEU 11 H -0.45 0.27 0.11 -0.55 8.37 7.76 1plsA7 LEU 11 HA -0.22 0.19 0.89 -0.75 4.35 4.45 1plsA7 LEU 11 HB2 -1.54 -0.00 -0.13 -0.04 1.64 -0.08 1plsA7 LEU 11 HB3 -1.27 0.04 -0.14 -0.04 1.64 0.24 1plsA7 LEU 11 HG -0.63 -0.03 -0.19 -0.04 1.64 0.74 1plsA7 LEU 11 HD13 -0.26 0.01 -0.43 -0.04 0.93 0.22 1plsA7 LEU 11 HD23 -3.30 -0.00 -0.19 -0.04 0.89 -2.64 1plsA7 VAL 12 H -0.01 0.50 0.22 -0.55 8.24 8.40 1plsA7 VAL 12 HA -0.06 0.19 0.93 -0.75 4.13 4.44 1plsA7 VAL 12 HB 0.09 -0.04 -0.16 -0.04 2.12 1.97 1plsA7 VAL 12 HG13 0.33 -0.05 0.13 -0.04 0.97 1.34 1plsA7 VAL 12 HG23 0.26 0.10 -0.58 -0.04 0.95 0.69 1plsA7 LYS 13 H -0.16 0.41 0.11 -0.55 8.42 8.22 1plsA7 LYS 13 HA -0.24 0.18 0.84 -0.75 4.32 4.34 1plsA7 LYS 13 HB2 -0.24 0.05 0.01 -0.04 1.87 1.64 1plsA7 LYS 13 HB3 -0.25 0.02 -0.09 -0.04 1.79 1.42 1plsA7 LYS 13 HG2 -0.31 -0.08 -0.33 -0.04 1.46 0.70 1plsA7 LYS 13 HG3 -0.67 0.02 -0.18 -0.04 1.46 0.59 1plsA7 LYS 13 HD2 -0.20 0.01 -0.11 -0.04 1.69 1.34 1plsA7 LYS 13 HD3 -0.08 0.27 -0.29 -0.04 1.68 1.55 1plsA7 LYS 13 HE2 0.09 -0.04 -0.44 -0.04 2.99 2.56 1plsA7 LYS 13 HE3 -0.09 -0.04 -0.31 -0.04 2.99 2.50 1plsA7 LYS 14 H -0.51 0.41 0.23 -0.55 8.42 7.99 1plsA7 LYS 14 HA -1.63 0.20 0.84 -0.75 4.32 2.98 1plsA7 LYS 14 HB2 -1.76 -0.04 0.09 -0.04 1.87 0.12 1plsA7 LYS 14 HB3 -0.06 -0.06 0.25 -0.04 1.79 1.88 1plsA7 LYS 14 HG2 -0.33 0.05 -0.08 -0.04 1.46 1.05 1plsA7 LYS 14 HG3 -0.72 0.21 0.06 -0.04 1.46 0.98 1plsA7 LYS 14 HD2 -1.55 -0.04 -0.03 -0.04 1.69 0.03 1plsA7 LYS 14 HD3 -0.72 -0.04 0.01 -0.04 1.68 0.89 1plsA7 LYS 14 HE2 -0.18 -0.03 0.00 -0.04 2.99 2.74 1plsA7 LYS 14 HE3 -0.13 0.02 0.02 -0.04 2.99 2.86 1plsA7 GLY 15 H -0.31 0.14 -0.00 -0.55 8.43 7.71 1plsA7 GLY 15 HA2 -0.09 0.03 0.27 -0.51 4.01 3.72 1plsA7 GLY 15 HA3 -0.07 -0.03 0.22 -0.51 4.01 3.61 1plsA7 SER 16 H -0.03 0.17 0.15 -0.55 8.46 8.20 1plsA7 SER 16 HA -0.02 0.07 0.91 -0.75 4.49 4.69 1plsA7 SER 16 HB2 -0.01 0.08 0.12 -0.04 3.95 4.10 1plsA7 SER 16 HB3 -0.02 0.01 0.24 -0.04 3.93 4.12 1plsA7 VAL 17 H -0.03 -0.03 0.15 -0.55 8.24 7.79 1plsA7 VAL 17 HA -0.08 0.09 0.37 -0.75 4.13 3.76 1plsA7 VAL 17 HB 0.02 0.29 0.22 -0.04 2.12 2.61 1plsA7 VAL 17 HG13 0.07 -0.05 -0.39 -0.04 0.97 0.56 1plsA7 VAL 17 HG23 0.12 -0.00 -0.03 -0.04 0.95 0.99 1plsA7 PHE 18 H 0.06 -0.00 0.05 -0.55 8.34 7.90 1plsA7 PHE 18 HA 0.01 0.13 0.44 -0.75 4.62 4.44 1plsA7 PHE 18 HB2 0.00 -0.07 -0.34 -0.04 3.15 2.70 1plsA7 PHE 18 HB3 0.01 0.03 0.11 -0.04 3.06 3.17 1plsA7 PHE 18 HD2 0.01 -0.05 -0.03 -0.04 7.28 7.17 1plsA7 PHE 18 HE2 0.01 -0.03 0.02 -0.04 7.38 7.34 1plsA7 PHE 18 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1plsA7 ASN 19 H 0.01 -0.03 0.14 -0.55 8.53 8.10 1plsA7 ASN 19 HA -0.09 0.05 0.39 -0.75 4.76 4.36 1plsA7 ASN 19 HB2 0.11 0.21 -0.14 -0.04 2.88 3.01 1plsA7 ASN 19 HB3 0.03 -0.01 0.18 -0.04 2.79 2.94 1plsA7 ASN 19 HD21 0.05 -0.09 -0.27 -0.04 7.03 6.69 1plsA7 ASN 19 HD22 0.05 0.03 -0.05 -0.04 7.74 7.72 1plsA7 THR 20 H -0.02 0.24 0.04 -0.55 8.28 7.99 1plsA7 THR 20 HA 0.14 0.27 0.87 -0.75 4.39 4.91 1plsA7 THR 20 HB 0.06 -0.02 0.01 -0.04 4.32 4.32 1plsA7 THR 20 HG23 0.09 0.03 -0.33 -0.04 1.22 0.97 1plsA7 TRP 21 H 0.20 0.20 0.04 -0.55 7.97 7.86 1plsA7 TRP 21 HA -0.02 0.23 0.84 -0.75 4.62 4.91 1plsA7 TRP 21 HB2 -0.03 -0.04 -0.01 -0.04 3.23 3.11 1plsA7 TRP 21 HB3 -0.00 0.01 -0.05 -0.04 3.23 3.15 1plsA7 TRP 21 HD1 -0.21 -0.10 -0.74 -0.04 7.22 6.13 1plsA7 TRP 21 HE1 -0.98 -0.07 -0.10 -0.04 10.20 9.02 1plsA7 TRP 21 HE3 0.06 0.01 -0.20 -0.04 7.59 7.42 1plsA7 TRP 21 HZ2 0.21 -0.09 -0.08 -0.04 7.44 7.44 1plsA7 TRP 21 HZ3 0.16 -0.15 -0.04 -0.04 7.13 7.06 1plsA7 TRP 21 HH2 0.21 -0.04 -0.26 -0.04 7.19 7.05 1plsA7 LYS 22 H -0.03 0.31 0.21 -0.55 8.42 8.35 1plsA7 LYS 22 HA 0.08 0.20 1.04 -0.75 4.32 4.88 1plsA7 LYS 22 HB2 0.01 0.06 0.12 -0.04 1.87 2.01 1plsA7 LYS 22 HB3 0.04 0.02 0.11 -0.04 1.79 1.91 1plsA7 LYS 22 HG2 0.05 0.04 -0.18 -0.04 1.46 1.33 1plsA7 LYS 22 HG3 0.01 -0.16 -0.09 -0.04 1.46 1.18 1plsA7 LYS 22 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 1plsA7 LYS 22 HD3 0.03 0.03 -0.02 -0.04 1.68 1.67 1plsA7 LYS 22 HE2 0.03 0.00 -0.07 -0.04 2.99 2.91 1plsA7 LYS 22 HE3 0.00 -0.09 -0.06 -0.04 2.99 2.80 1plsA7 PRO 23 HA 0.01 0.03 0.31 -0.51 4.44 4.28 1plsA7 PRO 23 HB2 0.05 0.01 -0.02 -0.04 2.28 2.27 1plsA7 PRO 23 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 1plsA7 PRO 23 HG2 0.03 0.02 0.07 -0.04 2.03 2.10 1plsA7 PRO 23 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 1plsA7 PRO 23 HD2 0.04 0.08 0.22 -0.04 3.68 3.99 1plsA7 PRO 23 HD3 0.07 0.23 0.26 -0.04 3.65 4.17 1plsA7 MET 24 H 0.02 0.31 0.24 -0.55 8.47 8.49 1plsA7 MET 24 HA 0.12 -0.01 0.57 -0.75 4.52 4.45 1plsA7 MET 24 HB2 0.08 0.28 0.28 -0.04 2.15 2.74 1plsA7 MET 24 HB3 -0.00 0.23 0.07 -0.04 2.03 2.28 1plsA7 MET 24 HG2 -0.21 0.20 -0.13 -0.04 2.63 2.45 1plsA7 MET 24 HG3 -0.22 0.01 -0.40 -0.04 2.56 1.90 1plsA7 MET 24 HE3 -0.10 -0.00 -0.14 -0.04 2.10 1.82 1plsA7 TRP 25 H 0.33 0.05 0.02 -0.55 7.97 7.83 1plsA7 TRP 25 HA 0.07 0.19 0.81 -0.75 4.62 4.93 1plsA7 TRP 25 HB2 0.12 -0.07 -0.50 -0.04 3.23 2.75 1plsA7 TRP 25 HB3 0.21 -0.04 -0.50 -0.04 3.23 2.86 1plsA7 TRP 25 HD1 0.31 -0.05 -0.26 -0.04 7.22 7.19 1plsA7 TRP 25 HE1 0.12 0.04 -0.04 -0.04 10.20 10.27 1plsA7 TRP 25 HE3 0.19 -0.05 -0.14 -0.04 7.59 7.55 1plsA7 TRP 25 HZ2 0.03 0.02 -0.12 -0.04 7.44 7.32 1plsA7 TRP 25 HZ3 0.07 -0.05 -0.20 -0.04 7.13 6.91 1plsA7 TRP 25 HH2 -0.07 0.02 -0.10 -0.04 7.19 7.01 1plsA7 VAL 26 H -1.13 0.49 0.24 -0.55 8.24 7.28 1plsA7 VAL 26 HA 0.05 0.01 0.81 -0.75 4.13 4.24 1plsA7 VAL 26 HB -0.35 0.15 -0.23 -0.04 2.12 1.65 1plsA7 VAL 26 HG13 -0.95 -0.01 -0.17 -0.04 0.97 -0.20 1plsA7 VAL 26 HG23 -0.28 -0.00 -0.31 -0.04 0.95 0.31 1plsA7 VAL 27 H 0.11 0.51 0.11 -0.55 8.24 8.42 1plsA7 VAL 27 HA 0.09 0.24 1.18 -0.75 4.13 4.89 1plsA7 VAL 27 HB 0.16 -0.03 0.05 -0.04 2.12 2.26 1plsA7 VAL 27 HG13 0.37 0.03 -0.11 -0.04 0.97 1.21 1plsA7 VAL 27 HG23 0.30 -0.05 0.24 -0.04 0.95 1.41 1plsA7 LEU 28 H 0.17 0.33 0.11 -0.55 8.37 8.44 1plsA7 LEU 28 HA 0.14 -0.08 0.67 -0.75 4.35 4.34 1plsA7 LEU 28 HB2 0.14 0.06 -0.02 -0.04 1.64 1.78 1plsA7 LEU 28 HB3 0.46 -0.02 0.02 -0.04 1.64 2.05 1plsA7 LEU 28 HG -0.22 0.18 0.28 -0.04 1.64 1.84 1plsA7 LEU 28 HD13 -0.08 -0.03 -0.21 -0.04 0.93 0.56 1plsA7 LEU 28 HD23 -0.52 -0.00 -0.06 -0.04 0.89 0.26 1plsA7 LEU 29 H 0.05 0.33 0.29 -0.55 8.37 8.50 1plsA7 LEU 29 HA 0.00 -0.08 1.05 -0.75 4.35 4.57 1plsA7 LEU 29 HB2 0.02 0.17 0.21 -0.04 1.64 2.00 1plsA7 LEU 29 HB3 0.01 0.03 0.23 -0.04 1.64 1.87 1plsA7 LEU 29 HG 0.05 -0.08 -0.32 -0.04 1.64 1.25 1plsA7 LEU 29 HD13 0.04 -0.04 0.26 -0.04 0.93 1.16 1plsA7 LEU 29 HD23 0.05 0.02 -0.12 -0.04 0.89 0.81 1plsA7 GLU 30 H -0.01 0.25 0.24 -0.55 8.60 8.53 1plsA7 GLU 30 HA -0.00 0.09 0.51 -0.75 4.29 4.14 1plsA7 GLU 30 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.19 1plsA7 GLU 30 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 1plsA7 GLU 30 HG2 -0.01 -0.03 0.18 -0.04 2.34 2.43 1plsA7 GLU 30 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 1plsA7 ASP 31 H -0.00 0.01 -0.35 -0.55 8.40 7.51 1plsA7 ASP 31 HA -0.03 0.25 0.88 -0.75 4.63 4.98 1plsA7 ASP 31 HB2 -0.02 0.02 0.15 -0.04 2.71 2.82 1plsA7 ASP 31 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.64 1plsA7 GLY 32 H 0.01 0.24 -0.37 -0.55 8.43 7.77 1plsA7 GLY 32 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 1plsA7 GLY 32 HA3 -0.01 0.14 0.68 -0.51 4.01 4.31 1plsA7 ILE 33 H -0.00 0.53 0.30 -0.55 8.25 8.53 1plsA7 ILE 33 HA 0.05 0.01 1.13 -0.75 4.18 4.62 1plsA7 ILE 33 HB 0.08 0.00 0.16 -0.04 1.89 2.09 1plsA7 ILE 33 HG12 0.21 0.01 -0.01 -0.04 1.49 1.67 1plsA7 ILE 33 HG13 0.10 -0.13 0.04 -0.04 1.21 1.18 1plsA7 ILE 33 HG23 0.27 0.03 -0.29 -0.04 0.93 0.89 1plsA7 ILE 33 HD13 0.08 0.03 -0.01 -0.04 0.88 0.93 1plsA7 GLU 34 H -0.02 0.52 0.26 -0.55 8.60 8.82 1plsA7 GLU 34 HA -0.50 0.18 1.02 -0.75 4.29 4.24 1plsA7 GLU 34 HB2 -0.35 0.00 -0.03 -0.04 2.09 1.67 1plsA7 GLU 34 HB3 -0.14 -0.00 -0.09 -0.04 1.99 1.72 1plsA7 GLU 34 HG2 0.03 0.12 0.32 -0.04 2.34 2.76 1plsA7 GLU 34 HG3 0.17 -0.03 0.04 -0.04 2.34 2.47 1plsA7 PHE 35 H -1.31 0.58 0.30 -0.55 8.34 7.35 1plsA7 PHE 35 HA -0.24 0.01 1.05 -0.75 4.62 4.70 1plsA7 PHE 35 HB2 -0.20 0.37 0.14 -0.04 3.15 3.42 1plsA7 PHE 35 HB3 -0.22 -0.20 -0.03 -0.04 3.06 2.56 1plsA7 PHE 35 HD2 -0.15 -0.05 -0.20 -0.04 7.28 6.84 1plsA7 PHE 35 HE2 -0.21 -0.02 -0.22 -0.04 7.38 6.89 1plsA7 PHE 35 HZ -0.20 -0.00 -0.16 -0.04 7.32 6.92 1plsA7 TYR 36 H 0.45 0.24 0.01 -0.55 8.29 8.44 1plsA7 TYR 36 HA 0.16 0.09 0.99 -0.75 4.56 5.04 1plsA7 TYR 36 HB2 0.16 -0.21 0.20 -0.04 3.06 3.17 1plsA7 TYR 36 HB3 0.09 0.20 0.07 -0.04 2.98 3.29 1plsA7 TYR 36 HD2 0.21 0.06 -0.54 -0.04 7.15 6.83 1plsA7 TYR 36 HE2 0.11 0.11 -0.14 -0.04 6.85 6.89 1plsA7 LYS 37 H 0.30 0.02 0.26 -0.55 8.42 8.45 1plsA7 LYS 37 HA 0.19 0.22 0.99 -0.75 4.32 4.96 1plsA7 LYS 37 HB2 0.13 -0.02 0.21 -0.04 1.87 2.14 1plsA7 LYS 37 HB3 0.10 0.02 0.02 -0.04 1.79 1.89 1plsA7 LYS 37 HG2 0.10 0.04 0.02 -0.04 1.46 1.58 1plsA7 LYS 37 HG3 0.07 0.02 0.05 -0.04 1.46 1.56 1plsA7 LYS 37 HD2 0.08 -0.06 0.02 -0.04 1.69 1.69 1plsA7 LYS 37 HD3 0.10 -0.03 0.24 -0.04 1.68 1.95 1plsA7 LYS 37 HE2 0.05 -0.08 0.01 -0.04 2.99 2.93 1plsA7 LYS 37 HE3 0.05 0.17 -0.02 -0.04 2.99 3.15 1plsA7 LYS 38 H 0.16 -0.12 0.19 -0.55 8.42 8.10 1plsA7 LYS 38 HA 0.09 0.32 0.86 -0.75 4.32 4.84 1plsA7 LYS 38 HB2 -0.02 0.01 0.01 -0.04 1.87 1.84 1plsA7 LYS 38 HB3 -0.15 -0.09 -0.03 -0.04 1.79 1.48 1plsA7 LYS 38 HG2 -0.09 0.05 0.02 -0.04 1.46 1.39 1plsA7 LYS 38 HG3 -0.07 0.04 0.11 -0.04 1.46 1.50 1plsA7 LYS 38 HD2 0.03 0.09 -0.07 -0.04 1.69 1.70 1plsA7 LYS 38 HD3 0.02 -0.07 -0.13 -0.04 1.68 1.46 1plsA7 LYS 38 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1plsA7 LYS 38 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1plsA7 LYS 39 H -0.59 0.21 0.08 -0.55 8.42 7.57 1plsA7 LYS 39 HA -2.94 0.08 0.28 -0.75 4.32 0.98 1plsA7 LYS 39 HB2 -1.00 0.03 0.10 -0.04 1.87 0.95 1plsA7 LYS 39 HB3 -0.48 -0.02 0.04 -0.04 1.79 1.29 1plsA7 LYS 39 HG2 -0.26 0.03 -0.06 -0.04 1.46 1.13 1plsA7 LYS 39 HG3 -0.26 0.03 -0.15 -0.04 1.46 1.04 1plsA7 LYS 39 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 1plsA7 LYS 39 HD3 -0.06 -0.01 0.03 -0.04 1.68 1.60 1plsA7 LYS 39 HE2 -1.51 -0.04 0.00 -0.04 2.99 1.40 1plsA7 LYS 39 HE3 -0.37 0.01 -0.00 -0.04 2.99 2.58 1plsA7 SER 40 H -0.29 -0.06 -0.81 -0.55 8.46 6.75 1plsA7 SER 40 HA -0.68 0.10 0.43 -0.75 4.49 3.59 1plsA7 SER 40 HB2 -0.22 0.02 0.12 -0.04 3.95 3.83 1plsA7 SER 40 HB3 -0.30 0.06 0.08 -0.04 3.93 3.73 1plsA7 ASP 41 H -0.15 0.20 0.05 -0.55 8.40 7.95 1plsA7 ASP 41 HA -0.05 0.11 0.38 -0.75 4.63 4.31 1plsA7 ASP 41 HB2 0.14 -0.41 0.31 -0.04 2.71 2.70 1plsA7 ASP 41 HB3 0.09 0.11 0.05 -0.04 2.70 2.91 1plsA7 ASN 42 H -0.38 -0.09 -0.95 -0.55 8.53 6.56 1plsA7 ASN 42 HA -0.14 0.02 0.20 -0.75 4.76 4.08 1plsA7 ASN 42 HB2 -0.07 0.07 -0.26 -0.04 2.88 2.58 1plsA7 ASN 42 HB3 -0.02 0.04 0.24 -0.04 2.79 3.00 1plsA7 ASN 42 HD21 -0.04 0.01 0.00 -0.04 7.03 6.96 1plsA7 ASN 42 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.65 1plsA7 SER 43 H 0.06 -0.05 -0.79 -0.55 8.46 7.13 1plsA7 SER 43 HA 0.11 0.27 0.85 -0.75 4.49 4.96 1plsA7 SER 43 HB2 0.05 0.02 -0.15 -0.04 3.95 3.83 1plsA7 SER 43 HB3 0.08 -0.07 0.05 -0.04 3.93 3.94 1plsA7 PRO 44 HA -0.09 0.01 0.35 -0.51 4.44 4.20 1plsA7 PRO 44 HB2 -0.33 0.02 -0.14 -0.04 2.28 1.79 1plsA7 PRO 44 HB3 -0.47 -0.02 -0.09 -0.04 2.02 1.40 1plsA7 PRO 44 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 1plsA7 PRO 44 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 1plsA7 PRO 44 HD2 0.10 0.15 0.17 -0.04 3.68 4.06 1plsA7 PRO 44 HD3 0.29 0.16 -0.12 -0.04 3.65 3.94 1plsA7 LYS 45 H -0.06 0.35 0.41 -0.55 8.42 8.56 1plsA7 LYS 45 HA 0.03 0.14 0.68 -0.75 4.32 4.41 1plsA7 LYS 45 HB2 0.09 -0.01 0.09 -0.04 1.87 1.99 1plsA7 LYS 45 HB3 0.16 0.00 0.18 -0.04 1.79 2.10 1plsA7 LYS 45 HG2 0.35 0.02 -0.19 -0.04 1.46 1.60 1plsA7 LYS 45 HG3 0.13 -0.00 -0.10 -0.04 1.46 1.45 1plsA7 LYS 45 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 1plsA7 LYS 45 HD3 0.09 0.00 -0.01 -0.04 1.68 1.71 1plsA7 LYS 45 HE2 0.08 0.02 -0.11 -0.04 2.99 2.93 1plsA7 LYS 45 HE3 0.01 -0.07 -0.06 -0.04 2.99 2.83 1plsA7 GLY 46 H -0.54 0.24 0.14 -0.55 8.43 7.73 1plsA7 GLY 46 HA2 -0.15 0.08 0.50 -0.51 4.01 3.93 1plsA7 GLY 46 HA3 0.15 0.05 0.30 -0.51 4.01 3.99 1plsA7 MET 47 H -0.30 0.15 0.13 -0.55 8.47 7.91 1plsA7 MET 47 HA -0.70 0.25 1.08 -0.75 4.52 4.40 1plsA7 MET 47 HB2 -0.18 -0.04 -0.01 -0.04 2.15 1.88 1plsA7 MET 47 HB3 -0.25 0.07 0.10 -0.04 2.03 1.92 1plsA7 MET 47 HG2 -0.22 0.03 -0.12 -0.04 2.63 2.28 1plsA7 MET 47 HG3 -0.47 -0.06 -0.63 -0.04 2.56 1.36 1plsA7 MET 47 HE3 -0.12 0.02 -0.20 -0.04 2.10 1.76 1plsA7 ILE 48 H -0.13 0.28 0.21 -0.55 8.25 8.06 1plsA7 ILE 48 HA -0.06 0.16 0.78 -0.75 4.18 4.30 1plsA7 ILE 48 HB 0.03 -0.13 0.14 -0.04 1.89 1.89 1plsA7 ILE 48 HG12 -0.16 0.29 -0.43 -0.04 1.49 1.16 1plsA7 ILE 48 HG13 0.03 0.00 -0.47 -0.04 1.21 0.73 1plsA7 ILE 48 HG23 0.03 0.00 0.00 -0.04 0.93 0.93 1plsA7 ILE 48 HD13 0.19 -0.01 -0.12 -0.04 0.88 0.89 1plsA7 PRO 49 HA -0.01 0.14 0.50 -0.51 4.44 4.56 1plsA7 PRO 49 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 1plsA7 PRO 49 HB3 -0.00 0.13 0.10 -0.04 2.02 2.21 1plsA7 PRO 49 HG2 0.01 -0.17 0.19 -0.04 2.03 2.01 1plsA7 PRO 49 HG3 0.01 0.12 0.09 -0.04 2.03 2.20 1plsA7 PRO 49 HD2 0.01 0.10 0.27 -0.04 3.68 4.01 1plsA7 PRO 49 HD3 -0.02 0.21 0.07 -0.04 3.65 3.87 1plsA7 LEU 50 H -0.00 0.26 0.09 -0.55 8.37 8.17 1plsA7 LEU 50 HA 0.02 0.08 0.51 -0.75 4.35 4.21 1plsA7 LEU 50 HB2 -0.00 0.02 -0.04 -0.04 1.64 1.57 1plsA7 LEU 50 HB3 -0.00 0.07 0.23 -0.04 1.64 1.90 1plsA7 LEU 50 HG 0.02 -0.06 -0.14 -0.04 1.64 1.42 1plsA7 LEU 50 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1plsA7 LEU 50 HD23 0.00 -0.06 -0.31 -0.04 0.89 0.48 1plsA7 LYS 51 H 0.01 0.14 -0.80 -0.55 8.42 7.21 1plsA7 LYS 51 HA 0.01 0.25 0.76 -0.75 4.32 4.58 1plsA7 LYS 51 HB2 -0.00 0.01 -0.04 -0.04 1.87 1.80 1plsA7 LYS 51 HB3 0.00 -0.12 0.03 -0.04 1.79 1.66 1plsA7 LYS 51 HG2 0.00 -0.02 -0.13 -0.04 1.46 1.27 1plsA7 LYS 51 HG3 0.00 0.07 -0.05 -0.04 1.46 1.44 1plsA7 LYS 51 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 1plsA7 LYS 51 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1plsA7 LYS 51 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1plsA7 LYS 51 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1plsA7 GLY 52 H 0.01 -0.04 -0.01 -0.55 8.43 7.85 1plsA7 GLY 52 HA2 0.01 0.15 0.38 -0.51 4.01 4.04 1plsA7 GLY 52 HA3 0.01 0.07 0.42 -0.51 4.01 4.00 1plsA7 SER 53 H 0.02 0.17 0.09 -0.55 8.46 8.18 1plsA7 SER 53 HA 0.01 0.37 0.81 -0.75 4.49 4.93 1plsA7 SER 53 HB2 0.03 0.07 -0.05 -0.04 3.95 3.96 1plsA7 SER 53 HB3 0.02 -0.08 -0.12 -0.04 3.93 3.71 1plsA7 THR 54 H -0.01 -0.04 0.04 -0.55 8.28 7.73 1plsA7 THR 54 HA 0.00 0.27 0.89 -0.75 4.39 4.79 1plsA7 THR 54 HB -0.01 0.12 -0.00 -0.04 4.32 4.38 1plsA7 THR 54 HG23 -0.03 -0.08 -0.19 -0.04 1.22 0.88 1plsA7 LEU 55 H -0.00 0.25 0.10 -0.55 8.37 8.18 1plsA7 LEU 55 HA -0.09 0.08 0.72 -0.75 4.35 4.31 1plsA7 LEU 55 HB2 0.07 0.03 -0.20 -0.04 1.64 1.49 1plsA7 LEU 55 HB3 0.05 0.01 0.06 -0.04 1.64 1.71 1plsA7 LEU 55 HG 0.17 0.03 -0.04 -0.04 1.64 1.76 1plsA7 LEU 55 HD13 0.08 -0.01 -0.41 -0.04 0.93 0.55 1plsA7 LEU 55 HD23 0.18 -0.03 -0.05 -0.04 0.89 0.94 1plsA7 THR 56 H -0.10 0.25 0.06 -0.55 8.28 7.95 1plsA7 THR 56 HA 0.01 0.16 0.99 -0.75 4.39 4.80 1plsA7 THR 56 HB -0.03 -0.05 0.23 -0.04 4.32 4.44 1plsA7 THR 56 HG23 -0.00 -0.02 0.07 -0.04 1.22 1.22 1plsA7 SER 57 H 0.02 0.18 0.14 -0.55 8.46 8.26 1plsA7 SER 57 HA 0.05 -0.05 0.67 -0.75 4.49 4.40 1plsA7 SER 57 HB2 0.04 -0.01 0.01 -0.04 3.95 3.95 1plsA7 SER 57 HB3 0.08 0.01 0.01 -0.04 3.93 4.00 1plsA7 PRO 58 HA 0.01 0.14 0.29 -0.51 4.44 4.37 1plsA7 PRO 58 HB2 -0.05 -0.09 0.01 -0.04 2.28 2.12 1plsA7 PRO 58 HB3 -0.07 -0.01 -0.06 -0.04 2.02 1.84 1plsA7 PRO 58 HG2 -0.05 0.06 -0.14 -0.04 2.03 1.86 1plsA7 PRO 58 HG3 -0.06 0.04 -0.01 -0.04 2.03 1.95 1plsA7 PRO 58 HD2 -0.02 0.12 0.25 -0.04 3.68 3.98 1plsA7 PRO 58 HD3 -0.03 0.09 0.20 -0.04 3.65 3.87 1plsA7 CYS 59 H 0.00 0.12 0.02 -0.55 8.50 8.09 1plsA7 CYS 59 HA 0.01 0.19 0.79 -0.75 4.58 4.82 1plsA7 CYS 59 HB2 0.10 -0.05 -0.61 -0.04 2.97 2.37 1plsA7 CYS 59 HB3 0.14 0.25 -0.23 -0.04 2.97 3.08 1plsA7 GLN 60 H -0.05 0.13 0.01 -0.55 8.47 8.01 1plsA7 GLN 60 HA -0.21 0.30 0.75 -0.75 4.36 4.44 1plsA7 GLN 60 HB2 -0.34 0.05 -0.14 -0.04 2.15 1.67 1plsA7 GLN 60 HB3 -1.13 -0.12 0.06 -0.04 2.02 0.79 1plsA7 GLN 60 HG2 -0.37 -0.03 0.11 -0.04 2.40 2.07 1plsA7 GLN 60 HG3 -0.23 0.13 -0.02 -0.04 2.39 2.23 1plsA7 GLN 60 HE21 -0.11 0.05 -0.03 -0.04 6.97 6.84 1plsA7 GLN 60 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.61 1plsA7 ASP 61 H -0.62 0.22 0.07 -0.55 8.40 7.52 1plsA7 ASP 61 HA -0.20 0.13 0.50 -0.75 4.63 4.30 1plsA7 ASP 61 HB2 -0.23 0.03 0.09 -0.04 2.71 2.56 1plsA7 ASP 61 HB3 -0.25 0.04 0.05 -0.04 2.70 2.49 1plsA7 PHE 62 H -0.47 0.00 -0.88 -0.55 8.34 6.44 1plsA7 PHE 62 HA -0.32 0.16 0.59 -0.75 4.62 4.30 1plsA7 PHE 62 HB2 0.12 -0.03 0.05 -0.04 3.15 3.25 1plsA7 PHE 62 HB3 -0.71 0.08 -0.03 -0.04 3.06 2.36 1plsA7 PHE 62 HD2 -0.03 0.06 -0.14 -0.04 7.28 7.12 1plsA7 PHE 62 HE2 -0.22 0.05 -0.05 -0.04 7.38 7.11 1plsA7 PHE 62 HZ -0.05 0.03 -0.03 -0.04 7.32 7.23 1plsA7 GLY 63 H -0.18 0.33 0.05 -0.55 8.43 8.08 1plsA7 GLY 63 HA2 -0.18 0.06 0.23 -0.51 4.01 3.62 1plsA7 GLY 63 HA3 -0.26 0.10 0.56 -0.51 4.01 3.90 1plsA7 LYS 64 H -0.13 0.11 -0.14 -0.55 8.42 7.70 1plsA7 LYS 64 HA -0.13 0.04 0.23 -0.75 4.32 3.71 1plsA7 LYS 64 HB2 -0.10 0.04 0.00 -0.04 1.87 1.78 1plsA7 LYS 64 HB3 -0.10 0.01 0.11 -0.04 1.79 1.76 1plsA7 LYS 64 HG2 -0.09 -0.10 0.05 -0.04 1.46 1.29 1plsA7 LYS 64 HG3 -0.08 0.03 0.02 -0.04 1.46 1.39 1plsA7 LYS 64 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 1plsA7 LYS 64 HD3 -0.07 0.02 0.06 -0.04 1.68 1.64 1plsA7 LYS 64 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.92 1plsA7 LYS 64 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.91 1plsA7 ARG 65 H -0.16 0.08 0.03 -0.55 8.46 7.86 1plsA7 ARG 65 HA -0.21 0.07 0.42 -0.75 4.34 3.86 1plsA7 ARG 65 HB2 -0.28 0.28 -0.48 -0.04 1.90 1.38 1plsA7 ARG 65 HB3 -0.96 -0.35 0.14 -0.04 1.80 0.58 1plsA7 ARG 65 HG2 -0.16 0.12 0.21 -0.04 1.67 1.81 1plsA7 ARG 65 HG3 -0.11 -0.02 0.02 -0.04 1.67 1.51 1plsA7 ARG 65 HD2 -0.13 -0.04 -0.01 -0.04 3.22 2.99 1plsA7 ARG 65 HD3 -0.65 -0.08 -0.11 -0.04 3.22 2.34 1plsA7 MET 66 H -0.49 0.09 0.18 -0.55 8.47 7.70 1plsA7 MET 66 HA -0.12 0.08 0.37 -0.75 4.52 4.10 1plsA7 MET 66 HB2 -0.07 -0.00 0.01 -0.04 2.15 2.05 1plsA7 MET 66 HB3 -0.17 0.36 0.22 -0.04 2.03 2.40 1plsA7 MET 66 HG2 -0.88 -0.09 -0.45 -0.04 2.63 1.17 1plsA7 MET 66 HG3 -0.52 -0.05 -0.21 -0.04 2.56 1.74 1plsA7 MET 66 HE3 -0.09 0.05 -0.07 -0.04 2.10 1.95 1plsA7 PHE 67 H -1.06 0.08 0.12 -0.55 8.34 6.92 1plsA7 PHE 67 HA 0.03 0.04 0.39 -0.75 4.62 4.34 1plsA7 PHE 67 HB2 0.01 0.14 -0.05 -0.04 3.15 3.20 1plsA7 PHE 67 HB3 0.02 -0.13 -0.02 -0.04 3.06 2.89 1plsA7 PHE 67 HD2 0.02 0.10 -0.25 -0.04 7.28 7.11 1plsA7 PHE 67 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 1plsA7 PHE 67 HZ 0.05 0.07 -0.02 -0.04 7.32 7.37 1plsA7 VAL 68 H 0.01 -0.09 -0.46 -0.55 8.24 7.15 1plsA7 VAL 68 HA 0.24 0.39 0.76 -0.75 4.13 4.76 1plsA7 VAL 68 HB 0.10 0.04 -0.02 -0.04 2.12 2.21 1plsA7 VAL 68 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1plsA7 VAL 68 HG23 0.46 -0.02 -0.16 -0.04 0.95 1.18 1plsA7 PHE 69 H 0.19 0.46 0.33 -0.55 8.34 8.77 1plsA7 PHE 69 HA -0.02 0.25 0.77 -0.75 4.62 4.87 1plsA7 PHE 69 HB2 -0.05 0.09 0.10 -0.04 3.15 3.24 1plsA7 PHE 69 HB3 -0.13 0.00 0.03 -0.04 3.06 2.93 1plsA7 PHE 69 HD2 -0.23 -0.06 0.14 -0.04 7.28 7.08 1plsA7 PHE 69 HE2 -0.21 -0.03 -0.09 -0.04 7.38 7.00 1plsA7 PHE 69 HZ 0.13 -0.01 -0.11 -0.04 7.32 7.29 1plsA7 LYS 70 H -0.14 0.50 0.19 -0.55 8.42 8.43 1plsA7 LYS 70 HA -0.22 0.14 0.78 -0.75 4.32 4.27 1plsA7 LYS 70 HB2 0.19 -0.05 -0.15 -0.04 1.87 1.82 1plsA7 LYS 70 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 1plsA7 LYS 70 HG2 0.03 0.08 -0.24 -0.04 1.46 1.29 1plsA7 LYS 70 HG3 0.29 -0.03 -0.11 -0.04 1.46 1.56 1plsA7 LYS 70 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 1plsA7 LYS 70 HD3 -0.02 0.03 -0.35 -0.04 1.68 1.29 1plsA7 LYS 70 HE2 0.05 0.01 -0.08 -0.04 2.99 2.93 1plsA7 LYS 70 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1plsA7 ILE 71 H -0.67 0.54 0.15 -0.55 8.25 7.71 1plsA7 ILE 71 HA -0.20 0.23 0.62 -0.75 4.18 4.08 1plsA7 ILE 71 HB -0.29 0.06 0.18 -0.04 1.89 1.80 1plsA7 ILE 71 HG12 -0.06 0.28 0.16 -0.04 1.49 1.83 1plsA7 ILE 71 HG13 -0.63 -0.15 -0.02 -0.04 1.21 0.37 1plsA7 ILE 71 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 1plsA7 ILE 71 HD13 0.27 -0.02 -0.05 -0.04 0.88 1.04 1plsA7 THR 72 H -0.05 0.22 0.14 -0.55 8.28 8.04 1plsA7 THR 72 HA -0.05 0.23 0.59 -0.75 4.39 4.40 1plsA7 THR 72 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 1plsA7 THR 72 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.08 1plsA7 THR 73 H 0.06 0.47 0.08 -0.55 8.28 8.34 1plsA7 THR 73 HA 0.03 0.02 0.42 -0.75 4.39 4.10 1plsA7 THR 73 HB 0.03 0.02 0.21 -0.04 4.32 4.54 1plsA7 THR 73 HG23 0.14 0.12 0.18 -0.04 1.22 1.62 1plsA7 THR 74 H 0.01 -0.02 0.01 -0.55 8.28 7.73 1plsA7 THR 74 HA 0.00 0.20 0.54 -0.75 4.39 4.39 1plsA7 THR 74 HB 0.00 0.12 0.22 -0.04 4.32 4.62 1plsA7 THR 74 HG23 0.01 -0.14 0.03 -0.04 1.22 1.07 1plsA7 LYS 75 H 0.01 -0.09 -0.69 -0.55 8.42 7.11 1plsA7 LYS 75 HA 0.00 0.21 0.62 -0.75 4.32 4.39 1plsA7 LYS 75 HB2 0.01 -0.10 0.03 -0.04 1.87 1.77 1plsA7 LYS 75 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1plsA7 LYS 75 HG2 0.00 0.07 -0.01 -0.04 1.46 1.48 1plsA7 LYS 75 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.38 1plsA7 LYS 75 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1plsA7 LYS 75 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1plsA7 LYS 75 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1plsA7 LYS 75 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 1plsA7 GLN 76 H -0.00 0.44 -0.64 -0.55 8.47 7.72 1plsA7 GLN 76 HA -0.02 0.04 0.18 -0.75 4.36 3.82 1plsA7 GLN 76 HB2 -0.01 -0.00 -0.52 -0.04 2.15 1.58 1plsA7 GLN 76 HB3 -0.02 0.00 0.23 -0.04 2.02 2.19 1plsA7 GLN 76 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.35 1plsA7 GLN 76 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 1plsA7 GLN 76 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1plsA7 GLN 76 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 1plsA7 GLN 77 H 0.00 0.01 -0.43 -0.55 8.47 7.51 1plsA7 GLN 77 HA -0.11 0.18 0.71 -0.75 4.36 4.39 1plsA7 GLN 77 HB2 0.07 -0.15 0.04 -0.04 2.15 2.06 1plsA7 GLN 77 HB3 0.19 0.02 0.06 -0.04 2.02 2.25 1plsA7 GLN 77 HG2 0.09 -0.04 -0.01 -0.04 2.40 2.40 1plsA7 GLN 77 HG3 -0.02 0.06 0.01 -0.04 2.39 2.40 1plsA7 GLN 77 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1plsA7 GLN 77 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1plsA7 ASP 78 H -0.20 0.25 0.13 -0.55 8.40 8.02 1plsA7 ASP 78 HA -0.21 0.25 0.55 -0.75 4.63 4.47 1plsA7 ASP 78 HB2 -0.25 -0.04 -0.02 -0.04 2.71 2.35 1plsA7 ASP 78 HB3 -0.06 0.02 0.06 -0.04 2.70 2.68 1plsA7 HIS 79 H -0.32 0.51 0.16 -0.55 8.41 8.21 1plsA7 HIS 79 HA -0.57 0.16 0.79 -0.75 4.63 4.25 1plsA7 HIS 79 HB2 -0.16 -0.08 0.09 -0.04 3.26 3.07 1plsA7 HIS 79 HB3 -0.10 -0.03 -0.03 -0.04 3.20 3.00 1plsA7 HIS 79 HD2 -0.05 0.02 -0.10 -0.04 6.97 6.79 1plsA7 HIS 79 HE1 0.09 -0.04 0.01 -0.04 7.75 7.76 1plsA7 PHE 80 H -1.42 0.20 0.09 -0.55 8.34 6.65 1plsA7 PHE 80 HA -0.14 0.30 1.12 -0.75 4.62 5.14 1plsA7 PHE 80 HB2 0.25 -0.02 -0.03 -0.04 3.15 3.30 1plsA7 PHE 80 HB3 0.04 0.00 0.12 -0.04 3.06 3.18 1plsA7 PHE 80 HD2 -0.13 -0.04 0.07 -0.04 7.28 7.13 1plsA7 PHE 80 HE2 -0.09 0.11 0.02 -0.04 7.38 7.37 1plsA7 PHE 80 HZ -0.02 0.02 -0.00 -0.04 7.32 7.27 1plsA7 PHE 81 H 0.46 0.35 0.29 -0.55 8.34 8.89 1plsA7 PHE 81 HA -0.07 0.18 0.82 -0.75 4.62 4.80 1plsA7 PHE 81 HB2 -0.17 0.15 -0.41 -0.04 3.15 2.68 1plsA7 PHE 81 HB3 -0.11 -0.05 -0.45 -0.04 3.06 2.41 1plsA7 PHE 81 HD2 -0.08 0.08 -0.57 -0.04 7.28 6.66 1plsA7 PHE 81 HE2 -0.57 -0.05 -0.21 -0.04 7.38 6.51 1plsA7 PHE 81 HZ -1.21 -0.05 -0.13 -0.04 7.32 5.89 1plsA7 GLN 82 H 0.71 0.56 0.30 -0.55 8.47 9.50 1plsA7 GLN 82 HA 0.26 0.43 0.89 -0.75 4.36 5.18 1plsA7 GLN 82 HB2 0.32 0.01 -0.10 -0.04 2.15 2.34 1plsA7 GLN 82 HB3 0.35 0.03 0.07 -0.04 2.02 2.44 1plsA7 GLN 82 HG2 0.24 -0.05 -0.18 -0.04 2.40 2.37 1plsA7 GLN 82 HG3 0.22 -0.13 -0.21 -0.04 2.39 2.23 1plsA7 GLN 82 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.91 1plsA7 GLN 82 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 1plsA7 ALA 83 H 0.19 0.28 0.16 -0.55 8.40 8.49 1plsA7 ALA 83 HA 0.01 0.16 0.65 -0.75 4.34 4.41 1plsA7 ALA 83 HB3 0.15 0.00 0.12 -0.04 1.41 1.65 1plsA7 ALA 84 H -0.31 0.01 0.19 -0.55 8.40 7.74 1plsA7 ALA 84 HA -0.52 0.30 0.93 -0.75 4.34 4.30 1plsA7 ALA 84 HB3 -1.29 0.01 0.07 -0.04 1.41 0.16 1plsA7 PHE 85 H -0.39 0.02 0.19 -0.55 8.34 7.61 1plsA7 PHE 85 HA -1.02 0.22 0.47 -0.75 4.62 3.53 1plsA7 PHE 85 HB2 -0.09 -0.25 0.06 -0.04 3.15 2.83 1plsA7 PHE 85 HB3 -0.19 0.18 0.20 -0.04 3.06 3.21 1plsA7 PHE 85 HD2 -0.04 -0.09 -0.01 -0.04 7.28 7.10 1plsA7 PHE 85 HE2 0.05 0.06 -0.00 -0.04 7.38 7.44 1plsA7 PHE 85 HZ 0.09 0.08 -0.01 -0.04 7.32 7.44 1plsA7 LEU 86 H 0.14 0.27 0.16 -0.55 8.37 8.40 1plsA7 LEU 86 HA 0.57 0.11 0.46 -0.75 4.35 4.74 1plsA7 LEU 86 HB2 0.47 0.07 0.04 -0.04 1.64 2.18 1plsA7 LEU 86 HB3 0.33 0.01 0.15 -0.04 1.64 2.09 1plsA7 LEU 86 HG 0.17 -0.02 -0.15 -0.04 1.64 1.60 1plsA7 LEU 86 HD13 0.11 0.03 -0.04 -0.04 0.93 0.99 1plsA7 LEU 86 HD23 0.11 -0.03 -0.25 -0.04 0.89 0.68 1plsA7 GLU 87 H 0.15 0.09 -0.04 -0.55 8.60 8.25 1plsA7 GLU 87 HA 0.08 0.16 0.39 -0.75 4.29 4.16 1plsA7 GLU 87 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.08 1plsA7 GLU 87 HB3 -0.06 0.07 -0.06 -0.04 1.99 1.89 1plsA7 GLU 87 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1plsA7 GLU 87 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1plsA7 GLU 88 H 0.31 0.04 -0.25 -0.55 8.60 8.15 1plsA7 GLU 88 HA 0.18 0.16 0.46 -0.75 4.29 4.34 1plsA7 GLU 88 HB2 0.52 0.07 0.07 -0.04 2.09 2.70 1plsA7 GLU 88 HB3 0.57 -0.15 0.09 -0.04 1.99 2.46 1plsA7 GLU 88 HG2 0.62 -0.01 -0.11 -0.04 2.34 2.80 1plsA7 GLU 88 HG3 0.32 0.05 0.05 -0.04 2.34 2.71 1plsA7 ARG 89 H 0.29 0.31 -0.25 -0.55 8.46 8.26 1plsA7 ARG 89 HA 0.22 0.05 0.49 -0.75 4.34 4.34 1plsA7 ARG 89 HB2 0.18 0.13 0.20 -0.04 1.90 2.38 1plsA7 ARG 89 HB3 0.36 0.18 0.27 -0.04 1.80 2.57 1plsA7 ARG 89 HG2 0.34 -0.14 -0.16 -0.04 1.67 1.65 1plsA7 ARG 89 HG3 0.22 0.17 0.11 -0.04 1.67 2.13 1plsA7 ARG 89 HD2 0.12 -0.07 -0.77 -0.04 3.22 2.47 1plsA7 ARG 89 HD3 0.10 0.06 -0.17 -0.04 3.22 3.17 1plsA7 ASP 90 H 0.17 0.52 -0.25 -0.55 8.40 8.29 1plsA7 ASP 90 HA 0.11 0.08 0.53 -0.75 4.63 4.59 1plsA7 ASP 90 HB2 0.10 0.01 0.07 -0.04 2.71 2.85 1plsA7 ASP 90 HB3 0.09 0.11 0.09 -0.04 2.70 2.95 1plsA7 ALA 91 H 0.13 0.20 -0.50 -0.55 8.40 7.69 1plsA7 ALA 91 HA -0.01 0.09 0.52 -0.75 4.34 4.18 1plsA7 ALA 91 HB3 -0.06 0.05 0.11 -0.04 1.41 1.48 1plsA7 TRP 92 H 0.26 0.37 -0.31 -0.55 7.97 7.74 1plsA7 TRP 92 HA 0.02 0.07 0.55 -0.75 4.62 4.51 1plsA7 TRP 92 HB2 -0.01 0.12 0.17 -0.04 3.23 3.46 1plsA7 TRP 92 HB3 -0.03 0.00 -0.09 -0.04 3.23 3.07 1plsA7 TRP 92 HD1 0.06 0.09 -0.09 -0.04 7.22 7.23 1plsA7 TRP 92 HE1 -0.15 -0.05 -0.14 -0.04 10.20 9.82 1plsA7 TRP 92 HE3 0.07 -0.01 -0.06 -0.04 7.59 7.55 1plsA7 TRP 92 HZ2 -0.45 -0.09 -0.19 -0.04 7.44 6.67 1plsA7 TRP 92 HZ3 -0.05 -0.04 -0.17 -0.04 7.13 6.83 1plsA7 TRP 92 HH2 -0.31 0.25 -0.34 -0.04 7.19 6.75 1plsA7 VAL 93 H 0.18 0.44 -0.09 -0.55 8.24 8.22 1plsA7 VAL 93 HA 0.31 0.05 0.42 -0.75 4.13 4.16 1plsA7 VAL 93 HB 0.20 -0.00 -0.02 -0.04 2.12 2.26 1plsA7 VAL 93 HG13 0.12 -0.04 0.03 -0.04 0.97 1.04 1plsA7 VAL 93 HG23 0.11 -0.00 0.01 -0.04 0.95 1.02 1plsA7 ARG 94 H 0.09 0.44 -0.27 -0.55 8.46 8.17 1plsA7 ARG 94 HA 0.06 0.10 0.51 -0.75 4.34 4.25 1plsA7 ARG 94 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 1plsA7 ARG 94 HB3 0.04 0.05 0.10 -0.04 1.80 1.96 1plsA7 ARG 94 HG2 0.01 0.02 0.19 -0.04 1.67 1.86 1plsA7 ARG 94 HG3 -0.01 -0.01 -0.27 -0.04 1.67 1.34 1plsA7 ARG 94 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1plsA7 ARG 94 HD3 0.01 0.01 -0.13 -0.04 3.22 3.07 1plsA7 ASP 95 H 0.02 0.24 -0.44 -0.55 8.40 7.67 1plsA7 ASP 95 HA -0.03 0.09 0.48 -0.75 4.63 4.41 1plsA7 ASP 95 HB2 -0.17 0.33 0.20 -0.04 2.71 3.03 1plsA7 ASP 95 HB3 -0.17 -0.04 0.06 -0.04 2.70 2.52 1plsA7 ILE 96 H 0.13 0.49 -0.21 -0.55 8.25 8.12 1plsA7 ILE 96 HA 0.11 0.05 0.44 -0.75 4.18 4.02 1plsA7 ILE 96 HB 0.31 0.14 0.08 -0.04 1.89 2.37 1plsA7 ILE 96 HG12 0.27 -0.07 -0.04 -0.04 1.49 1.61 1plsA7 ILE 96 HG13 0.45 0.13 0.05 -0.04 1.21 1.81 1plsA7 ILE 96 HG23 0.20 -0.01 -0.15 -0.04 0.93 0.92 1plsA7 ILE 96 HD13 0.53 -0.02 -0.08 -0.04 0.88 1.28 1plsA7 ASN 97 H 0.11 0.30 -0.43 -0.55 8.53 7.96 1plsA7 ASN 97 HA 0.07 0.05 0.40 -0.75 4.76 4.52 1plsA7 ASN 97 HB2 0.10 0.10 0.09 -0.04 2.88 3.13 1plsA7 ASN 97 HB3 0.07 0.02 0.07 -0.04 2.79 2.91 1plsA7 ASN 97 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 1plsA7 ASN 97 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1plsA7 LYS 98 H 0.04 0.34 -0.43 -0.55 8.42 7.82 1plsA7 LYS 98 HA 0.02 0.08 0.47 -0.75 4.32 4.13 1plsA7 LYS 98 HB2 0.01 0.33 0.18 -0.04 1.87 2.35 1plsA7 LYS 98 HB3 0.00 -0.01 0.05 -0.04 1.79 1.78 1plsA7 LYS 98 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 1plsA7 LYS 98 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1plsA7 LYS 98 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1plsA7 LYS 98 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1plsA7 LYS 98 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1plsA7 LYS 98 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1plsA7 ALA 99 H 0.02 0.49 -0.17 -0.55 8.40 8.20 1plsA7 ALA 99 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1plsA7 ALA 99 HB3 0.01 0.06 0.04 -0.04 1.41 1.49 1plsA7 ILE 100 H 0.04 0.39 -0.40 -0.55 8.25 7.73 1plsA7 ILE 100 HA 0.02 0.05 0.48 -0.75 4.18 3.97 1plsA7 ILE 100 HB 0.04 0.14 0.08 -0.04 1.89 2.11 1plsA7 ILE 100 HG12 0.03 -0.12 -0.00 -0.04 1.49 1.36 1plsA7 ILE 100 HG13 0.04 -0.02 -0.02 -0.04 1.21 1.17 1plsA7 ILE 100 HG23 0.02 -0.04 -0.19 -0.04 0.93 0.68 1plsA7 ILE 100 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.78 1plsA7 LYS 101 H 0.02 0.40 -0.35 -0.55 8.42 7.93 1plsA7 LYS 101 HA 0.02 0.03 0.42 -0.75 4.32 4.03 1plsA7 LYS 101 HB2 0.02 0.33 0.25 -0.04 1.87 2.43 1plsA7 LYS 101 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1plsA7 LYS 101 HG2 0.02 -0.05 0.03 -0.04 1.46 1.41 1plsA7 LYS 101 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 1plsA7 LYS 101 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1plsA7 LYS 101 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1plsA7 LYS 101 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 1plsA7 LYS 101 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.96 1plsA7 CYS 102 H 0.01 0.23 -0.79 -0.55 8.50 7.41 1plsA7 CYS 102 HA 0.01 0.10 0.63 -0.75 4.58 4.57 1plsA7 CYS 102 HB2 0.00 0.15 0.17 -0.04 2.97 3.25 1plsA7 CYS 102 HB3 -0.00 -0.02 -0.02 -0.04 2.97 2.89 1plsA7 ILE 103 H 0.00 0.43 0.06 -0.55 8.25 8.20 1plsA7 ILE 103 HA -0.01 0.03 0.53 -0.75 4.18 3.98 1plsA7 ILE 103 HB 0.00 0.08 0.34 -0.04 1.89 2.27 1plsA7 ILE 103 HG12 -0.02 0.09 0.22 -0.04 1.49 1.75 1plsA7 ILE 103 HG13 -0.02 -0.11 0.16 -0.04 1.21 1.19 1plsA7 ILE 103 HG23 -0.00 -0.06 -0.02 -0.04 0.93 0.81 1plsA7 ILE 103 HD13 -0.07 -0.04 0.12 -0.04 0.88 0.85 1plsA7 GLU 104 H 0.01 0.43 -0.18 -0.55 8.60 8.32 1plsA7 GLU 104 HA 0.03 0.05 0.44 -0.75 4.29 4.05 1plsA7 GLU 104 HB2 0.02 0.04 0.00 -0.04 2.09 2.10 1plsA7 GLU 104 HB3 0.02 -0.06 0.13 -0.04 1.99 2.03 1plsA7 GLU 104 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1plsA7 GLU 104 HG3 0.01 0.06 -0.03 -0.04 2.34 2.35 1plsA7 GLY 105 H 0.02 0.21 -1.11 -0.55 8.43 7.01 1plsA7 GLY 105 HA2 0.03 0.12 0.82 -0.51 4.01 4.46 1plsA7 GLY 105 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 1plsA7 LEU 106 H 0.04 0.30 -0.19 -0.55 8.37 7.97 1plsA7 LEU 106 HA 0.03 0.11 0.75 -0.75 4.35 4.48 1plsA7 LEU 106 HB2 0.01 0.07 0.26 -0.04 1.64 1.94 1plsA7 LEU 106 HB3 0.01 -0.12 0.23 -0.04 1.64 1.73 1plsA7 LEU 106 HG 0.00 0.06 -0.06 -0.04 1.64 1.60 1plsA7 LEU 106 HD13 -0.03 -0.04 -0.08 -0.04 0.93 0.74 1plsA7 LEU 106 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 1plsA7 GLU 107 H 0.05 0.30 -0.51 -0.55 8.60 7.89 1plsA7 GLU 107 HA 0.08 -0.02 0.33 -0.75 4.29 3.93 1plsA7 GLU 107 HB2 0.04 0.02 0.13 -0.04 2.09 2.24 1plsA7 GLU 107 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 1plsA7 GLU 107 HG2 0.06 0.02 0.03 -0.04 2.34 2.41 1plsA7 GLU 107 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1plsA7 HIS 108 H -0.12 0.08 0.31 -0.55 8.41 8.14 1plsA7 HIS 108 HA -0.24 0.18 0.87 -0.75 4.63 4.69 1plsA7 HIS 108 HB2 -0.24 -0.13 0.13 -0.04 3.26 2.98 1plsA7 HIS 108 HB3 -0.14 0.14 0.04 -0.04 3.20 3.19 1plsA7 HIS 108 HD2 -0.03 0.07 -0.30 -0.04 6.97 6.67 1plsA7 HIS 108 HE1 -0.46 0.00 -0.00 -0.04 7.75 7.24 1plsA7 HIS 109 H -0.54 0.14 0.09 -0.55 8.41 7.56 1plsA7 HIS 109 HA 0.04 0.10 0.53 -0.75 4.63 4.55 1plsA7 HIS 109 HB2 0.15 -0.02 0.19 -0.04 3.26 3.53 1plsA7 HIS 109 HB3 0.09 0.04 0.04 -0.04 3.20 3.32 1plsA7 HIS 109 HD2 0.07 -0.00 0.05 -0.04 6.97 7.05 1plsA7 HIS 109 HE1 0.04 0.04 -0.01 -0.04 7.75 7.78 1plsA7 HIS 110 H 0.12 0.31 0.20 -0.55 8.41 8.50 1plsA7 HIS 110 HA -0.12 -0.04 0.35 -0.75 4.63 4.08 1plsA7 HIS 110 HB2 -0.09 0.01 0.22 -0.04 3.26 3.36 1plsA7 HIS 110 HB3 -0.10 -0.02 0.10 -0.04 3.20 3.14 1plsA7 HIS 110 HD2 -0.30 0.22 0.20 -0.04 6.97 7.04 1plsA7 HIS 110 HE1 -0.11 0.02 0.02 -0.04 7.75 7.64 1plsA7 HIS 111 H -0.13 0.13 0.31 -0.55 8.41 8.18 1plsA7 HIS 111 HA 0.14 0.15 0.63 -0.75 4.63 4.80 1plsA7 HIS 111 HB2 0.08 -0.04 0.15 -0.04 3.26 3.41 1plsA7 HIS 111 HB3 0.13 0.05 0.10 -0.04 3.20 3.44 1plsA7 HIS 111 HD2 0.19 0.13 0.10 -0.04 6.97 7.34 1plsA7 HIS 111 HE1 -0.12 -0.02 -0.04 -0.04 7.75 7.54 1plsA7 HIS 112 H 0.08 -0.04 -0.35 -0.55 8.41 7.55 1plsA7 HIS 112 HA 0.01 0.03 0.44 -0.75 4.63 4.35 1plsA7 HIS 112 HB2 -0.04 -0.02 0.05 -0.04 3.26 3.21 1plsA7 HIS 112 HB3 -0.02 0.05 -0.04 -0.04 3.20 3.15 1plsA7 HIS 112 HD2 -0.60 -0.13 0.02 -0.04 6.97 6.22 1plsA7 HIS 112 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 1plsA7 HIS 113 H 0.11 0.16 0.09 -0.55 8.41 8.22 1plsA7 HIS 113 HA 0.06 0.18 0.46 -0.75 4.63 4.57 1plsA7 HIS 113 HB2 0.05 0.12 -0.32 -0.04 3.26 3.09 1plsA7 HIS 113 HB3 0.03 -0.04 0.04 -0.04 3.20 3.19 1plsA7 HIS 113 HD2 0.05 0.03 -0.07 -0.04 6.97 6.94 1plsA7 HIS 113 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70