============================================================================= 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 7.200 8.639 8.419 -99.200 -91.000 PHE 18 1.000 16.247 -1.007 -14.508 -99.200 -91.000 TRP 21 1.040 13.954 -1.767 -1.592 -99.200 -91.000 TRP6 21 1.020 11.960 -2.255 -0.354 -99.200 -91.000 TRP 25 1.040 1.851 11.097 2.679 -99.200 -91.000 TRP6 25 1.020 2.249 11.156 5.043 -99.200 -91.000 PHE 35 1.000 2.708 4.292 -4.243 -99.200 -91.000 TYR 36 0.840 -0.296 11.307 -3.464 -99.200 -91.000 PHE 62 1.000 14.016 -6.449 -2.737 -99.200 -91.000 PHE 67 1.000 11.961 -3.501 11.270 -99.200 -91.000 PHE 69 1.000 4.075 -4.366 2.110 -99.200 -91.000 HIS 79 0.900 3.244 -1.855 -6.529 -99.200 -91.000 PHE 80 1.000 9.301 -6.434 -4.256 -99.200 -91.000 PHE 81 1.000 5.093 -0.055 3.252 -99.200 -91.000 PHE 85 1.000 8.657 2.833 13.517 -99.200 -91.000 TRP 92 1.040 2.025 2.027 7.011 -99.200 -91.000 TRP6 92 1.020 1.389 2.962 4.898 -99.200 -91.000 HIS 108 0.900 -23.805 -2.122 4.666 -99.200 -91.000 HIS 109 0.900 -25.341 -1.863 -4.116 -99.200 -91.000 HIS 110 0.900 -23.474 3.289 3.428 -99.200 -91.000 HIS 111 0.900 -21.254 6.424 -5.735 -99.200 -91.000 HIS 112 0.900 -27.382 7.160 -4.116 -99.200 -91.000 HIS 113 0.900 -26.070 10.323 3.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA8 MET 1 HA -0.00 -0.05 0.19 -0.75 4.52 3.91 1plsA8 MET 1 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.11 1plsA8 MET 1 HB3 -0.00 -0.01 -0.08 -0.04 2.03 1.90 1plsA8 MET 1 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 1plsA8 MET 1 HG3 -0.01 0.00 0.03 -0.04 2.56 2.54 1plsA8 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1plsA8 GLU 2 H 0.01 0.13 0.12 -0.55 8.60 8.31 1plsA8 GLU 2 HA 0.01 0.13 0.82 -0.75 4.29 4.50 1plsA8 GLU 2 HB2 0.03 0.03 0.04 -0.04 2.09 2.15 1plsA8 GLU 2 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 1plsA8 GLU 2 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1plsA8 GLU 2 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 1plsA8 PRO 3 HA 0.00 0.10 0.27 -0.51 4.44 4.30 1plsA8 PRO 3 HB2 0.02 -0.03 -0.06 -0.04 2.28 2.16 1plsA8 PRO 3 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1plsA8 PRO 3 HG2 0.02 0.01 0.05 -0.04 2.03 2.06 1plsA8 PRO 3 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1plsA8 PRO 3 HD2 0.03 0.07 0.15 -0.04 3.68 3.88 1plsA8 PRO 3 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 1plsA8 LYS 4 H 0.01 0.11 0.05 -0.55 8.42 8.03 1plsA8 LYS 4 HA 0.03 0.20 0.90 -0.75 4.32 4.69 1plsA8 LYS 4 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 1plsA8 LYS 4 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1plsA8 LYS 4 HG2 0.00 -0.10 0.22 -0.04 1.46 1.55 1plsA8 LYS 4 HG3 -0.00 0.04 0.11 -0.04 1.46 1.57 1plsA8 LYS 4 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1plsA8 LYS 4 HD3 -0.00 0.03 0.02 -0.04 1.68 1.70 1plsA8 LYS 4 HE2 -0.00 -0.06 0.05 -0.04 2.99 2.94 1plsA8 LYS 4 HE3 -0.00 -0.03 0.06 -0.04 2.99 2.97 1plsA8 ARG 5 H 0.04 0.20 -0.09 -0.55 8.46 8.05 1plsA8 ARG 5 HA 0.01 -0.09 0.22 -0.75 4.34 3.73 1plsA8 ARG 5 HB2 0.06 0.02 -0.14 -0.04 1.90 1.79 1plsA8 ARG 5 HB3 0.02 -0.05 -0.30 -0.04 1.80 1.42 1plsA8 ARG 5 HG2 0.10 0.05 -0.09 -0.04 1.67 1.68 1plsA8 ARG 5 HG3 0.07 -0.03 -0.07 -0.04 1.67 1.60 1plsA8 ARG 5 HD2 0.13 -0.01 -0.03 -0.04 3.22 3.28 1plsA8 ARG 5 HD3 0.21 0.02 -0.02 -0.04 3.22 3.39 1plsA8 ILE 6 H -0.04 0.21 0.23 -0.55 8.25 8.10 1plsA8 ILE 6 HA -0.05 0.13 0.59 -0.75 4.18 4.10 1plsA8 ILE 6 HB -0.10 0.20 0.22 -0.04 1.89 2.17 1plsA8 ILE 6 HG12 -0.03 0.05 0.06 -0.04 1.49 1.53 1plsA8 ILE 6 HG13 -0.03 -0.17 0.16 -0.04 1.21 1.13 1plsA8 ILE 6 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.74 1plsA8 ILE 6 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 1plsA8 ARG 7 H -0.20 0.36 0.11 -0.55 8.46 8.17 1plsA8 ARG 7 HA -0.28 0.22 0.87 -0.75 4.34 4.40 1plsA8 ARG 7 HB2 -0.44 0.05 -0.10 -0.04 1.90 1.38 1plsA8 ARG 7 HB3 -0.75 -0.09 0.12 -0.04 1.80 1.04 1plsA8 ARG 7 HG2 -2.03 -0.07 -0.08 -0.04 1.67 -0.54 1plsA8 ARG 7 HG3 -1.05 0.05 -0.36 -0.04 1.67 0.27 1plsA8 ARG 7 HD2 -0.42 0.02 -0.03 -0.04 3.22 2.76 1plsA8 ARG 7 HD3 -0.55 -0.06 -0.10 -0.04 3.22 2.47 1plsA8 GLU 8 H -0.13 0.26 0.06 -0.55 8.60 8.24 1plsA8 GLU 8 HA -0.15 0.36 1.25 -0.75 4.29 4.99 1plsA8 GLU 8 HB2 0.22 0.05 -0.00 -0.04 2.09 2.31 1plsA8 GLU 8 HB3 0.10 -0.07 -0.03 -0.04 1.99 1.95 1plsA8 GLU 8 HG2 0.09 -0.03 0.20 -0.04 2.34 2.55 1plsA8 GLU 8 HG3 0.32 0.01 -0.00 -0.04 2.34 2.63 1plsA8 GLY 9 H -0.37 0.55 0.29 -0.55 8.43 8.35 1plsA8 GLY 9 HA2 -0.28 0.13 0.55 -0.51 4.01 3.90 1plsA8 GLY 9 HA3 0.19 -0.04 0.33 -0.51 4.01 3.98 1plsA8 TYR 10 H -0.23 0.14 0.07 -0.55 8.29 7.71 1plsA8 TYR 10 HA -0.18 0.29 1.01 -0.75 4.56 4.93 1plsA8 TYR 10 HB2 0.18 0.05 -0.00 -0.04 3.06 3.25 1plsA8 TYR 10 HB3 0.63 -0.02 -0.15 -0.04 2.98 3.40 1plsA8 TYR 10 HD2 0.14 -0.04 0.01 -0.04 7.15 7.22 1plsA8 TYR 10 HE2 0.11 0.01 0.04 -0.04 6.85 6.98 1plsA8 LEU 11 H -0.54 0.27 0.14 -0.55 8.37 7.69 1plsA8 LEU 11 HA -0.38 0.18 0.97 -0.75 4.35 4.36 1plsA8 LEU 11 HB2 -1.37 0.02 -0.15 -0.04 1.64 0.10 1plsA8 LEU 11 HB3 -0.14 0.25 -0.01 -0.04 1.64 1.70 1plsA8 LEU 11 HG -1.47 -0.01 -0.16 -0.04 1.64 -0.04 1plsA8 LEU 11 HD13 -0.72 -0.04 -0.31 -0.04 0.93 -0.18 1plsA8 LEU 11 HD23 -2.49 -0.01 -0.17 -0.04 0.89 -1.82 1plsA8 VAL 12 H 0.04 0.49 0.27 -0.55 8.24 8.48 1plsA8 VAL 12 HA -0.04 0.24 0.81 -0.75 4.13 4.39 1plsA8 VAL 12 HB 0.08 -0.04 -0.23 -0.04 2.12 1.89 1plsA8 VAL 12 HG13 0.25 -0.05 0.08 -0.04 0.97 1.21 1plsA8 VAL 12 HG23 0.28 0.06 -0.36 -0.04 0.95 0.89 1plsA8 LYS 13 H -0.12 0.46 0.20 -0.55 8.42 8.42 1plsA8 LYS 13 HA -0.12 0.23 0.99 -0.75 4.32 4.66 1plsA8 LYS 13 HB2 -0.34 0.08 0.02 -0.04 1.87 1.59 1plsA8 LYS 13 HB3 -0.29 -0.12 0.03 -0.04 1.79 1.37 1plsA8 LYS 13 HG2 -0.31 0.02 -0.47 -0.04 1.46 0.66 1plsA8 LYS 13 HG3 -0.80 0.02 -0.20 -0.04 1.46 0.44 1plsA8 LYS 13 HD2 -0.14 -0.04 -0.18 -0.04 1.69 1.29 1plsA8 LYS 13 HD3 0.07 0.06 -0.37 -0.04 1.68 1.40 1plsA8 LYS 13 HE2 -0.15 0.01 -0.23 -0.04 2.99 2.58 1plsA8 LYS 13 HE3 -0.18 -0.02 -0.18 -0.04 2.99 2.56 1plsA8 LYS 14 H -0.39 0.07 0.09 -0.55 8.42 7.64 1plsA8 LYS 14 HA -0.75 0.27 0.89 -0.75 4.32 3.98 1plsA8 LYS 14 HB2 -3.05 0.06 0.07 -0.04 1.87 -1.09 1plsA8 LYS 14 HB3 -0.39 -0.20 0.36 -0.04 1.79 1.52 1plsA8 LYS 14 HG2 -0.37 -0.22 0.21 -0.04 1.46 1.04 1plsA8 LYS 14 HG3 -0.66 0.06 0.16 -0.04 1.46 0.98 1plsA8 LYS 14 HD2 -0.26 -0.03 0.11 -0.04 1.69 1.47 1plsA8 LYS 14 HD3 0.17 0.01 0.28 -0.04 1.68 2.09 1plsA8 LYS 14 HE2 0.04 -0.04 0.06 -0.04 2.99 3.01 1plsA8 LYS 14 HE3 0.21 -0.04 0.10 -0.04 2.99 3.22 1plsA8 GLY 15 H -0.22 0.26 -0.11 -0.55 8.43 7.81 1plsA8 GLY 15 HA2 -0.10 0.07 0.58 -0.51 4.01 4.05 1plsA8 GLY 15 HA3 -0.12 0.02 0.24 -0.51 4.01 3.64 1plsA8 SER 16 H -0.08 0.16 -0.11 -0.55 8.46 7.88 1plsA8 SER 16 HA -0.03 0.11 0.36 -0.75 4.49 4.17 1plsA8 SER 16 HB2 -0.03 0.30 0.32 -0.04 3.95 4.50 1plsA8 SER 16 HB3 -0.04 -0.16 -0.16 -0.04 3.93 3.53 1plsA8 VAL 17 H -0.03 0.12 0.10 -0.55 8.24 7.88 1plsA8 VAL 17 HA -0.17 0.22 0.84 -0.75 4.13 4.26 1plsA8 VAL 17 HB -0.00 0.02 0.03 -0.04 2.12 2.13 1plsA8 VAL 17 HG13 0.08 0.01 -0.00 -0.04 0.97 1.01 1plsA8 VAL 17 HG23 0.09 0.00 -0.00 -0.04 0.95 1.00 1plsA8 PHE 18 H 0.02 0.08 0.07 -0.55 8.34 7.96 1plsA8 PHE 18 HA -0.00 0.10 0.33 -0.75 4.62 4.30 1plsA8 PHE 18 HB2 0.01 -0.06 -0.35 -0.04 3.15 2.70 1plsA8 PHE 18 HB3 0.01 0.00 0.02 -0.04 3.06 3.05 1plsA8 PHE 18 HD2 0.01 -0.13 -0.00 -0.04 7.28 7.12 1plsA8 PHE 18 HE2 0.00 -0.04 0.04 -0.04 7.38 7.34 1plsA8 PHE 18 HZ 0.00 -0.03 0.04 -0.04 7.32 7.29 1plsA8 ASN 19 H 0.31 0.13 0.09 -0.55 8.53 8.52 1plsA8 ASN 19 HA 0.09 0.05 0.38 -0.75 4.76 4.53 1plsA8 ASN 19 HB2 0.24 0.05 0.08 -0.04 2.88 3.20 1plsA8 ASN 19 HB3 0.14 -0.01 0.17 -0.04 2.79 3.05 1plsA8 ASN 19 HD21 0.14 0.01 0.03 -0.04 7.03 7.17 1plsA8 ASN 19 HD22 0.05 -0.00 0.04 -0.04 7.74 7.79 1plsA8 THR 20 H -0.09 0.13 0.28 -0.55 8.28 8.05 1plsA8 THR 20 HA 0.12 0.16 0.73 -0.75 4.39 4.64 1plsA8 THR 20 HB 0.03 -0.09 0.09 -0.04 4.32 4.31 1plsA8 THR 20 HG23 0.08 -0.02 -0.42 -0.04 1.22 0.81 1plsA8 TRP 21 H 0.13 0.15 0.06 -0.55 7.97 7.76 1plsA8 TRP 21 HA -0.04 0.47 0.80 -0.75 4.62 5.09 1plsA8 TRP 21 HB2 -0.12 -0.07 0.01 -0.04 3.23 3.01 1plsA8 TRP 21 HB3 -0.09 -0.03 -0.01 -0.04 3.23 3.06 1plsA8 TRP 21 HD1 -0.30 -0.15 -0.44 -0.04 7.22 6.28 1plsA8 TRP 21 HE1 -1.64 -0.10 -0.06 -0.04 10.20 8.37 1plsA8 TRP 21 HE3 -0.03 -0.04 -0.20 -0.04 7.59 7.27 1plsA8 TRP 21 HZ2 0.12 -0.09 -0.12 -0.04 7.44 7.31 1plsA8 TRP 21 HZ3 0.10 -0.26 -0.27 -0.04 7.13 6.65 1plsA8 TRP 21 HH2 0.29 -0.03 -0.41 -0.04 7.19 7.01 1plsA8 LYS 22 H -0.01 0.40 0.23 -0.55 8.42 8.49 1plsA8 LYS 22 HA 0.08 0.18 0.95 -0.75 4.32 4.77 1plsA8 LYS 22 HB2 0.01 0.10 0.06 -0.04 1.87 2.01 1plsA8 LYS 22 HB3 0.04 0.00 0.12 -0.04 1.79 1.90 1plsA8 LYS 22 HG2 0.04 0.02 -0.42 -0.04 1.46 1.05 1plsA8 LYS 22 HG3 -0.02 -0.04 -0.08 -0.04 1.46 1.29 1plsA8 LYS 22 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1plsA8 LYS 22 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 1plsA8 LYS 22 HE2 0.04 0.04 -0.04 -0.04 2.99 2.98 1plsA8 LYS 22 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.90 1plsA8 PRO 23 HA 0.01 0.01 0.11 -0.51 4.44 4.06 1plsA8 PRO 23 HB2 0.08 0.02 -0.06 -0.04 2.28 2.27 1plsA8 PRO 23 HB3 0.07 0.03 -0.02 -0.04 2.02 2.07 1plsA8 PRO 23 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 1plsA8 PRO 23 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 1plsA8 PRO 23 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 1plsA8 PRO 23 HD3 0.07 0.19 0.20 -0.04 3.65 4.07 1plsA8 MET 24 H 0.02 0.28 0.12 -0.55 8.47 8.33 1plsA8 MET 24 HA 0.13 0.01 0.50 -0.75 4.52 4.41 1plsA8 MET 24 HB2 0.07 0.15 0.27 -0.04 2.15 2.59 1plsA8 MET 24 HB3 -0.01 0.23 -0.01 -0.04 2.03 2.20 1plsA8 MET 24 HG2 -0.19 0.25 -0.03 -0.04 2.63 2.62 1plsA8 MET 24 HG3 -0.16 0.05 -0.39 -0.04 2.56 2.02 1plsA8 MET 24 HE3 -0.52 0.02 -0.12 -0.04 2.10 1.43 1plsA8 TRP 25 H 0.34 0.24 0.14 -0.55 7.97 8.14 1plsA8 TRP 25 HA 0.13 0.15 0.84 -0.75 4.62 4.99 1plsA8 TRP 25 HB2 0.12 -0.07 -0.45 -0.04 3.23 2.79 1plsA8 TRP 25 HB3 0.21 -0.01 -0.52 -0.04 3.23 2.87 1plsA8 TRP 25 HD1 0.30 -0.04 -0.30 -0.04 7.22 7.13 1plsA8 TRP 25 HE1 0.13 0.04 -0.01 -0.04 10.20 10.32 1plsA8 TRP 25 HE3 0.18 -0.05 -0.16 -0.04 7.59 7.51 1plsA8 TRP 25 HZ2 0.12 0.01 -0.11 -0.04 7.44 7.41 1plsA8 TRP 25 HZ3 0.17 -0.05 -0.20 -0.04 7.13 7.01 1plsA8 TRP 25 HH2 0.15 0.02 -0.09 -0.04 7.19 7.22 1plsA8 VAL 26 H -0.92 0.50 0.24 -0.55 8.24 7.52 1plsA8 VAL 26 HA 0.21 0.00 0.81 -0.75 4.13 4.40 1plsA8 VAL 26 HB -0.08 0.15 -0.22 -0.04 2.12 1.93 1plsA8 VAL 26 HG13 -0.68 0.01 -0.15 -0.04 0.97 0.11 1plsA8 VAL 26 HG23 0.34 -0.02 -0.27 -0.04 0.95 0.95 1plsA8 VAL 27 H 0.17 0.45 0.08 -0.55 8.24 8.38 1plsA8 VAL 27 HA 0.00 0.22 1.00 -0.75 4.13 4.60 1plsA8 VAL 27 HB 0.14 -0.07 -0.02 -0.04 2.12 2.13 1plsA8 VAL 27 HG13 0.34 0.04 -0.10 -0.04 0.97 1.21 1plsA8 VAL 27 HG23 0.35 -0.03 0.25 -0.04 0.95 1.48 1plsA8 LEU 28 H -0.12 0.62 0.16 -0.55 8.37 8.48 1plsA8 LEU 28 HA 0.02 -0.03 0.73 -0.75 4.35 4.32 1plsA8 LEU 28 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.63 1plsA8 LEU 28 HB3 0.07 -0.00 0.05 -0.04 1.64 1.72 1plsA8 LEU 28 HG -0.30 -0.09 0.37 -0.04 1.64 1.58 1plsA8 LEU 28 HD13 -0.20 -0.01 -0.24 -0.04 0.93 0.44 1plsA8 LEU 28 HD23 -0.81 0.07 0.04 -0.04 0.89 0.15 1plsA8 LEU 29 H -0.01 0.40 0.35 -0.55 8.37 8.57 1plsA8 LEU 29 HA -0.01 -0.05 0.92 -0.75 4.35 4.45 1plsA8 LEU 29 HB2 0.00 0.22 0.15 -0.04 1.64 1.97 1plsA8 LEU 29 HB3 0.01 -0.06 0.13 -0.04 1.64 1.68 1plsA8 LEU 29 HG 0.02 -0.13 -0.32 -0.04 1.64 1.17 1plsA8 LEU 29 HD13 0.03 0.20 0.16 -0.04 0.93 1.28 1plsA8 LEU 29 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 1plsA8 GLU 30 H -0.00 0.20 0.17 -0.55 8.60 8.43 1plsA8 GLU 30 HA -0.00 0.13 0.51 -0.75 4.29 4.17 1plsA8 GLU 30 HB2 0.01 -0.02 0.16 -0.04 2.09 2.19 1plsA8 GLU 30 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 1plsA8 GLU 30 HG2 -0.00 -0.02 0.14 -0.04 2.34 2.43 1plsA8 GLU 30 HG3 -0.00 0.01 0.05 -0.04 2.34 2.35 1plsA8 ASP 31 H 0.01 0.01 -0.25 -0.55 8.40 7.61 1plsA8 ASP 31 HA 0.01 0.23 0.70 -0.75 4.63 4.82 1plsA8 ASP 31 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1plsA8 ASP 31 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 1plsA8 GLY 32 H -0.01 0.26 -0.62 -0.55 8.43 7.51 1plsA8 GLY 32 HA2 -0.03 -0.30 0.42 -0.51 4.01 3.59 1plsA8 GLY 32 HA3 -0.03 0.23 0.73 -0.51 4.01 4.43 1plsA8 ILE 33 H -0.06 0.50 0.33 -0.55 8.25 8.47 1plsA8 ILE 33 HA -0.02 -0.01 1.11 -0.75 4.18 4.51 1plsA8 ILE 33 HB -0.01 0.01 0.25 -0.04 1.89 2.09 1plsA8 ILE 33 HG12 0.10 0.02 0.02 -0.04 1.49 1.59 1plsA8 ILE 33 HG13 0.02 -0.08 0.03 -0.04 1.21 1.14 1plsA8 ILE 33 HG23 0.16 0.02 -0.24 -0.04 0.93 0.82 1plsA8 ILE 33 HD13 0.03 0.05 0.00 -0.04 0.88 0.92 1plsA8 GLU 34 H -0.06 0.47 0.28 -0.55 8.60 8.74 1plsA8 GLU 34 HA -0.57 0.17 1.08 -0.75 4.29 4.22 1plsA8 GLU 34 HB2 -0.35 0.03 -0.01 -0.04 2.09 1.72 1plsA8 GLU 34 HB3 -0.17 -0.00 -0.08 -0.04 1.99 1.70 1plsA8 GLU 34 HG2 0.00 0.02 0.23 -0.04 2.34 2.55 1plsA8 GLU 34 HG3 0.14 -0.02 0.17 -0.04 2.34 2.59 1plsA8 PHE 35 H -1.37 0.52 0.33 -0.55 8.34 7.28 1plsA8 PHE 35 HA -0.05 -0.00 1.07 -0.75 4.62 4.89 1plsA8 PHE 35 HB2 -0.05 0.45 0.19 -0.04 3.15 3.70 1plsA8 PHE 35 HB3 -0.07 -0.22 0.05 -0.04 3.06 2.77 1plsA8 PHE 35 HD2 -0.07 -0.07 -0.13 -0.04 7.28 6.97 1plsA8 PHE 35 HE2 -0.05 -0.05 -0.17 -0.04 7.38 7.07 1plsA8 PHE 35 HZ 0.08 -0.05 -0.29 -0.04 7.32 7.02 1plsA8 TYR 36 H 0.62 0.28 0.02 -0.55 8.29 8.65 1plsA8 TYR 36 HA 0.22 -0.02 1.00 -0.75 4.56 5.00 1plsA8 TYR 36 HB2 0.22 -0.05 -0.09 -0.04 3.06 3.09 1plsA8 TYR 36 HB3 0.13 0.23 0.14 -0.04 2.98 3.44 1plsA8 TYR 36 HD2 0.25 -0.00 -0.53 -0.04 7.15 6.83 1plsA8 TYR 36 HE2 0.12 0.03 -0.09 -0.04 6.85 6.87 1plsA8 LYS 37 H 0.31 0.16 0.16 -0.55 8.42 8.49 1plsA8 LYS 37 HA 0.19 0.18 0.90 -0.75 4.32 4.83 1plsA8 LYS 37 HB2 0.13 0.04 0.18 -0.04 1.87 2.18 1plsA8 LYS 37 HB3 0.10 -0.02 0.01 -0.04 1.79 1.84 1plsA8 LYS 37 HG2 0.10 0.07 0.14 -0.04 1.46 1.72 1plsA8 LYS 37 HG3 0.10 0.03 0.03 -0.04 1.46 1.58 1plsA8 LYS 37 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 1plsA8 LYS 37 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 1plsA8 LYS 37 HE2 0.06 0.02 0.02 -0.04 2.99 3.05 1plsA8 LYS 37 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1plsA8 LYS 38 H 0.15 0.00 0.01 -0.55 8.42 8.03 1plsA8 LYS 38 HA 0.02 0.32 0.84 -0.75 4.32 4.74 1plsA8 LYS 38 HB2 -0.08 -0.11 0.10 -0.04 1.87 1.74 1plsA8 LYS 38 HB3 -0.20 -0.08 0.19 -0.04 1.79 1.66 1plsA8 LYS 38 HG2 -0.03 0.12 -0.03 -0.04 1.46 1.48 1plsA8 LYS 38 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.25 1plsA8 LYS 38 HD2 -0.07 -0.06 0.03 -0.04 1.69 1.55 1plsA8 LYS 38 HD3 -0.07 0.04 0.02 -0.04 1.68 1.62 1plsA8 LYS 38 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 1plsA8 LYS 38 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1plsA8 LYS 39 H -0.64 0.19 0.11 -0.55 8.42 7.53 1plsA8 LYS 39 HA -3.30 0.10 0.28 -0.75 4.32 0.65 1plsA8 LYS 39 HB2 -1.01 0.04 0.12 -0.04 1.87 0.97 1plsA8 LYS 39 HB3 -0.50 -0.07 0.07 -0.04 1.79 1.25 1plsA8 LYS 39 HG2 -0.25 0.02 -0.03 -0.04 1.46 1.15 1plsA8 LYS 39 HG3 -0.24 0.03 -0.08 -0.04 1.46 1.12 1plsA8 LYS 39 HD2 0.08 0.04 0.01 -0.04 1.69 1.77 1plsA8 LYS 39 HD3 0.07 0.01 0.05 -0.04 1.68 1.76 1plsA8 LYS 39 HE2 -1.25 -0.03 0.01 -0.04 2.99 1.68 1plsA8 LYS 39 HE3 -0.32 -0.00 0.01 -0.04 2.99 2.63 1plsA8 SER 40 H -0.31 -0.23 -0.77 -0.55 8.46 6.62 1plsA8 SER 40 HA -0.85 0.23 0.57 -0.75 4.49 3.69 1plsA8 SER 40 HB2 -0.23 -0.14 -0.01 -0.04 3.95 3.53 1plsA8 SER 40 HB3 -0.35 0.08 0.03 -0.04 3.93 3.65 1plsA8 ASP 41 H -0.17 0.08 0.06 -0.55 8.40 7.82 1plsA8 ASP 41 HA -0.04 0.07 0.34 -0.75 4.63 4.24 1plsA8 ASP 41 HB2 0.06 -0.22 0.09 -0.04 2.71 2.60 1plsA8 ASP 41 HB3 0.14 0.30 -0.11 -0.04 2.70 2.98 1plsA8 ASN 42 H -0.14 -0.08 -0.77 -0.55 8.53 6.99 1plsA8 ASN 42 HA -0.05 0.01 0.19 -0.75 4.76 4.15 1plsA8 ASN 42 HB2 -0.03 -0.11 -0.38 -0.04 2.88 2.32 1plsA8 ASN 42 HB3 -0.00 0.08 0.13 -0.04 2.79 2.95 1plsA8 ASN 42 HD21 0.00 0.04 0.08 -0.04 7.03 7.11 1plsA8 ASN 42 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 1plsA8 SER 43 H 0.10 0.15 -0.93 -0.55 8.46 7.23 1plsA8 SER 43 HA 0.13 0.09 0.53 -0.75 4.49 4.48 1plsA8 SER 43 HB2 0.06 0.10 -0.27 -0.04 3.95 3.80 1plsA8 SER 43 HB3 0.11 -0.12 0.06 -0.04 3.93 3.94 1plsA8 PRO 44 HA -0.11 0.07 0.45 -0.51 4.44 4.34 1plsA8 PRO 44 HB2 -0.19 -0.01 -0.10 -0.04 2.28 1.94 1plsA8 PRO 44 HB3 -0.25 0.01 -0.02 -0.04 2.02 1.72 1plsA8 PRO 44 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 1plsA8 PRO 44 HG3 0.05 0.03 0.00 -0.04 2.03 2.07 1plsA8 PRO 44 HD2 0.10 0.14 0.16 -0.04 3.68 4.05 1plsA8 PRO 44 HD3 0.23 0.11 -0.00 -0.04 3.65 3.94 1plsA8 LYS 45 H 0.02 0.39 0.45 -0.55 8.42 8.72 1plsA8 LYS 45 HA 0.08 0.13 0.67 -0.75 4.32 4.44 1plsA8 LYS 45 HB2 0.12 -0.03 0.07 -0.04 1.87 2.00 1plsA8 LYS 45 HB3 0.21 0.02 0.15 -0.04 1.79 2.13 1plsA8 LYS 45 HG2 0.25 0.01 -0.20 -0.04 1.46 1.48 1plsA8 LYS 45 HG3 0.13 -0.02 -0.04 -0.04 1.46 1.50 1plsA8 LYS 45 HD2 0.06 -0.04 0.02 -0.04 1.69 1.70 1plsA8 LYS 45 HD3 0.07 0.02 -0.03 -0.04 1.68 1.69 1plsA8 LYS 45 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1plsA8 LYS 45 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 1plsA8 GLY 46 H -0.13 0.26 0.12 -0.55 8.43 8.14 1plsA8 GLY 46 HA2 -0.05 0.05 0.35 -0.51 4.01 3.86 1plsA8 GLY 46 HA3 0.26 0.06 0.32 -0.51 4.01 4.13 1plsA8 MET 47 H -0.18 0.23 0.15 -0.55 8.47 8.12 1plsA8 MET 47 HA -0.87 0.19 1.09 -0.75 4.52 4.17 1plsA8 MET 47 HB2 -0.19 -0.04 0.01 -0.04 2.15 1.89 1plsA8 MET 47 HB3 -0.27 0.10 -0.03 -0.04 2.03 1.78 1plsA8 MET 47 HG2 -0.43 -0.04 -0.07 -0.04 2.63 2.04 1plsA8 MET 47 HG3 -0.34 -0.19 -0.62 -0.04 2.56 1.37 1plsA8 MET 47 HE3 -0.09 0.00 -0.10 -0.04 2.10 1.88 1plsA8 ILE 48 H -0.29 0.43 0.29 -0.55 8.25 8.14 1plsA8 ILE 48 HA -0.18 0.20 0.88 -0.75 4.18 4.33 1plsA8 ILE 48 HB -0.14 -0.04 -0.11 -0.04 1.89 1.56 1plsA8 ILE 48 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 1plsA8 ILE 48 HG13 -0.01 0.02 0.12 -0.04 1.21 1.30 1plsA8 ILE 48 HG23 -0.95 0.00 0.01 -0.04 0.93 -0.05 1plsA8 ILE 48 HD13 0.03 0.00 -0.07 -0.04 0.88 0.80 1plsA8 PRO 49 HA -0.04 0.14 0.50 -0.51 4.44 4.53 1plsA8 PRO 49 HB2 -0.02 0.02 0.10 -0.04 2.28 2.34 1plsA8 PRO 49 HB3 -0.02 0.14 0.12 -0.04 2.02 2.21 1plsA8 PRO 49 HG2 -0.02 -0.19 0.20 -0.04 2.03 1.99 1plsA8 PRO 49 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 1plsA8 PRO 49 HD2 -0.08 0.04 0.26 -0.04 3.68 3.87 1plsA8 PRO 49 HD3 -0.04 0.31 0.27 -0.04 3.65 4.15 1plsA8 LEU 50 H -0.03 0.20 0.32 -0.55 8.37 8.31 1plsA8 LEU 50 HA 0.00 0.05 0.39 -0.75 4.35 4.03 1plsA8 LEU 50 HB2 0.01 0.05 0.04 -0.04 1.64 1.69 1plsA8 LEU 50 HB3 -0.01 -0.14 0.11 -0.04 1.64 1.57 1plsA8 LEU 50 HG -0.00 -0.03 -0.25 -0.04 1.64 1.31 1plsA8 LEU 50 HD13 -0.01 -0.07 -0.45 -0.04 0.93 0.36 1plsA8 LEU 50 HD23 0.00 -0.00 -0.34 -0.04 0.89 0.51 1plsA8 LYS 51 H -0.01 -0.05 -0.77 -0.55 8.42 7.03 1plsA8 LYS 51 HA -0.00 0.20 0.55 -0.75 4.32 4.31 1plsA8 LYS 51 HB2 -0.00 0.09 0.14 -0.04 1.87 2.05 1plsA8 LYS 51 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 1plsA8 LYS 51 HG2 -0.01 -0.17 -0.04 -0.04 1.46 1.20 1plsA8 LYS 51 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1plsA8 LYS 51 HD2 -0.00 0.06 0.02 -0.04 1.69 1.73 1plsA8 LYS 51 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1plsA8 LYS 51 HE2 -0.00 0.05 0.06 -0.04 2.99 3.06 1plsA8 LYS 51 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1plsA8 GLY 52 H 0.00 0.33 -0.50 -0.55 8.43 7.71 1plsA8 GLY 52 HA2 -0.00 0.07 0.30 -0.51 4.01 3.86 1plsA8 GLY 52 HA3 -0.00 0.07 0.64 -0.51 4.01 4.21 1plsA8 SER 53 H -0.00 0.16 0.04 -0.55 8.46 8.10 1plsA8 SER 53 HA -0.01 0.04 0.12 -0.75 4.49 3.89 1plsA8 SER 53 HB2 -0.02 -0.11 -0.07 -0.04 3.95 3.70 1plsA8 SER 53 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1plsA8 THR 54 H -0.03 -0.02 0.05 -0.55 8.28 7.73 1plsA8 THR 54 HA -0.00 0.25 0.86 -0.75 4.39 4.74 1plsA8 THR 54 HB -0.02 0.17 0.10 -0.04 4.32 4.53 1plsA8 THR 54 HG23 -0.06 -0.03 -0.21 -0.04 1.22 0.88 1plsA8 LEU 55 H 0.01 0.22 0.18 -0.55 8.37 8.23 1plsA8 LEU 55 HA -0.04 0.13 0.92 -0.75 4.35 4.61 1plsA8 LEU 55 HB2 0.09 0.01 -0.07 -0.04 1.64 1.63 1plsA8 LEU 55 HB3 0.07 0.02 0.03 -0.04 1.64 1.71 1plsA8 LEU 55 HG 0.20 0.06 -0.04 -0.04 1.64 1.82 1plsA8 LEU 55 HD13 0.16 -0.01 -0.33 -0.04 0.93 0.71 1plsA8 LEU 55 HD23 0.40 -0.04 -0.01 -0.04 0.89 1.19 1plsA8 THR 56 H -0.06 0.11 0.06 -0.55 8.28 7.83 1plsA8 THR 56 HA 0.01 0.09 0.76 -0.75 4.39 4.50 1plsA8 THR 56 HB -0.09 0.01 0.17 -0.04 4.32 4.38 1plsA8 THR 56 HG23 0.01 0.05 -0.03 -0.04 1.22 1.20 1plsA8 SER 57 H 0.05 0.19 0.13 -0.55 8.46 8.29 1plsA8 SER 57 HA 0.10 -0.01 0.77 -0.75 4.49 4.60 1plsA8 SER 57 HB2 0.09 -0.05 -0.09 -0.04 3.95 3.87 1plsA8 SER 57 HB3 0.06 -0.03 -0.07 -0.04 3.93 3.85 1plsA8 PRO 58 HA 0.04 0.11 0.34 -0.51 4.44 4.42 1plsA8 PRO 58 HB2 0.02 0.18 0.10 -0.04 2.28 2.54 1plsA8 PRO 58 HB3 -0.02 -0.04 0.16 -0.04 2.02 2.09 1plsA8 PRO 58 HG2 -0.02 0.05 0.07 -0.04 2.03 2.10 1plsA8 PRO 58 HG3 -0.03 -0.04 0.08 -0.04 2.03 2.00 1plsA8 PRO 58 HD2 0.01 0.10 0.14 -0.04 3.68 3.90 1plsA8 PRO 58 HD3 0.00 0.14 0.37 -0.04 3.65 4.12 1plsA8 CYS 59 H 0.08 0.13 -0.01 -0.55 8.50 8.15 1plsA8 CYS 59 HA 0.11 0.21 0.64 -0.75 4.58 4.79 1plsA8 CYS 59 HB2 0.44 -0.10 -0.15 -0.04 2.97 3.12 1plsA8 CYS 59 HB3 0.24 -0.12 -0.50 -0.04 2.97 2.55 1plsA8 GLN 60 H 0.31 0.11 -0.05 -0.55 8.47 8.29 1plsA8 GLN 60 HA -0.04 0.11 0.28 -0.75 4.36 3.95 1plsA8 GLN 60 HB2 -0.62 0.07 0.05 -0.04 2.15 1.60 1plsA8 GLN 60 HB3 -0.83 -0.22 -0.02 -0.04 2.02 0.90 1plsA8 GLN 60 HG2 -0.17 0.04 0.05 -0.04 2.40 2.28 1plsA8 GLN 60 HG3 -0.29 0.07 0.01 -0.04 2.39 2.14 1plsA8 GLN 60 HE21 -0.21 0.04 0.00 -0.04 6.97 6.76 1plsA8 GLN 60 HE22 -0.25 0.02 0.01 -0.04 7.69 7.43 1plsA8 ASP 61 H -0.08 0.17 0.10 -0.55 8.40 8.05 1plsA8 ASP 61 HA 0.04 0.18 0.62 -0.75 4.63 4.71 1plsA8 ASP 61 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 1plsA8 ASP 61 HB3 -0.00 0.06 0.08 -0.04 2.70 2.79 1plsA8 PHE 62 H 0.24 0.03 -0.49 -0.55 8.34 7.57 1plsA8 PHE 62 HA -0.08 0.18 0.58 -0.75 4.62 4.55 1plsA8 PHE 62 HB2 -0.03 0.07 0.11 -0.04 3.15 3.25 1plsA8 PHE 62 HB3 -0.05 -0.03 0.03 -0.04 3.06 2.96 1plsA8 PHE 62 HD2 -0.03 -0.01 -0.31 -0.04 7.28 6.89 1plsA8 PHE 62 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 1plsA8 PHE 62 HZ -0.60 0.03 -0.02 -0.04 7.32 6.68 1plsA8 GLY 63 H 0.03 0.17 -0.86 -0.55 8.43 7.23 1plsA8 GLY 63 HA2 -0.31 0.07 0.12 -0.51 4.01 3.38 1plsA8 GLY 63 HA3 -0.55 0.11 0.38 -0.51 4.01 3.44 1plsA8 LYS 64 H -0.06 0.14 -0.02 -0.55 8.42 7.93 1plsA8 LYS 64 HA -0.07 0.03 0.46 -0.75 4.32 3.99 1plsA8 LYS 64 HB2 -0.02 0.03 0.15 -0.04 1.87 1.99 1plsA8 LYS 64 HB3 -0.04 0.03 0.24 -0.04 1.79 1.97 1plsA8 LYS 64 HG2 -0.05 0.01 0.06 -0.04 1.46 1.45 1plsA8 LYS 64 HG3 -0.08 -0.04 -0.15 -0.04 1.46 1.16 1plsA8 LYS 64 HD2 -0.02 0.03 0.04 -0.04 1.69 1.69 1plsA8 LYS 64 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1plsA8 LYS 64 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 1plsA8 LYS 64 HE3 -0.07 -0.06 -0.02 -0.04 2.99 2.79 1plsA8 ARG 65 H -0.17 0.33 0.32 -0.55 8.46 8.39 1plsA8 ARG 65 HA -0.14 0.12 0.64 -0.75 4.34 4.20 1plsA8 ARG 65 HB2 -0.12 -0.05 -0.40 -0.04 1.90 1.28 1plsA8 ARG 65 HB3 -0.07 0.08 0.04 -0.04 1.80 1.80 1plsA8 ARG 65 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 1plsA8 ARG 65 HG3 -0.05 -0.02 0.13 -0.04 1.67 1.70 1plsA8 ARG 65 HD2 -0.05 0.02 0.00 -0.04 3.22 3.15 1plsA8 ARG 65 HD3 -0.08 -0.02 -0.15 -0.04 3.22 2.93 1plsA8 MET 66 H -0.25 0.01 0.12 -0.55 8.47 7.81 1plsA8 MET 66 HA -0.38 0.02 0.40 -0.75 4.52 3.81 1plsA8 MET 66 HB2 -1.49 0.33 -0.05 -0.04 2.15 0.90 1plsA8 MET 66 HB3 -1.09 -0.12 0.08 -0.04 2.03 0.86 1plsA8 MET 66 HG2 -0.28 0.01 0.01 -0.04 2.63 2.33 1plsA8 MET 66 HG3 -0.31 0.00 -0.29 -0.04 2.56 1.93 1plsA8 MET 66 HE3 -0.09 0.01 -0.06 -0.04 2.10 1.93 1plsA8 PHE 67 H -0.29 0.12 0.06 -0.55 8.34 7.68 1plsA8 PHE 67 HA -0.08 -0.06 0.30 -0.75 4.62 4.03 1plsA8 PHE 67 HB2 -0.13 0.26 0.15 -0.04 3.15 3.39 1plsA8 PHE 67 HB3 -0.13 -0.19 -0.17 -0.04 3.06 2.53 1plsA8 PHE 67 HD2 -0.05 0.04 -0.45 -0.04 7.28 6.79 1plsA8 PHE 67 HE2 0.00 -0.08 0.02 -0.04 7.38 7.29 1plsA8 PHE 67 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1plsA8 VAL 68 H -0.10 0.13 -0.94 -0.55 8.24 6.79 1plsA8 VAL 68 HA 0.00 0.17 0.70 -0.75 4.13 4.25 1plsA8 VAL 68 HB -0.29 0.05 -0.08 -0.04 2.12 1.76 1plsA8 VAL 68 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.72 1plsA8 VAL 68 HG23 -0.20 -0.01 -0.28 -0.04 0.95 0.42 1plsA8 PHE 69 H 0.43 0.54 0.19 -0.55 8.34 8.95 1plsA8 PHE 69 HA 0.05 0.14 0.68 -0.75 4.62 4.73 1plsA8 PHE 69 HB2 -0.01 0.27 0.16 -0.04 3.15 3.52 1plsA8 PHE 69 HB3 -0.10 -0.09 -0.19 -0.04 3.06 2.64 1plsA8 PHE 69 HD2 -0.07 -0.01 0.07 -0.04 7.28 7.23 1plsA8 PHE 69 HE2 0.20 -0.03 -0.05 -0.04 7.38 7.46 1plsA8 PHE 69 HZ 0.41 -0.03 -0.08 -0.04 7.32 7.58 1plsA8 LYS 70 H -0.27 0.58 0.20 -0.55 8.42 8.37 1plsA8 LYS 70 HA -0.60 0.25 0.73 -0.75 4.32 3.94 1plsA8 LYS 70 HB2 -0.73 0.03 -0.16 -0.04 1.87 0.97 1plsA8 LYS 70 HB3 0.25 -0.07 -0.25 -0.04 1.79 1.68 1plsA8 LYS 70 HG2 -0.01 0.11 0.04 -0.04 1.46 1.56 1plsA8 LYS 70 HG3 -0.15 0.04 -0.02 -0.04 1.46 1.29 1plsA8 LYS 70 HD2 0.28 0.01 -0.10 -0.04 1.69 1.83 1plsA8 LYS 70 HD3 0.17 -0.27 -0.06 -0.04 1.68 1.48 1plsA8 LYS 70 HE2 0.03 0.04 -0.16 -0.04 2.99 2.86 1plsA8 LYS 70 HE3 -0.03 0.04 -0.12 -0.04 2.99 2.84 1plsA8 ILE 71 H -0.65 0.50 0.22 -0.55 8.25 7.78 1plsA8 ILE 71 HA -0.26 0.30 0.79 -0.75 4.18 4.25 1plsA8 ILE 71 HB -0.18 -0.03 0.16 -0.04 1.89 1.80 1plsA8 ILE 71 HG12 0.01 0.24 -0.04 -0.04 1.49 1.66 1plsA8 ILE 71 HG13 -0.38 -0.16 -0.04 -0.04 1.21 0.60 1plsA8 ILE 71 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1plsA8 ILE 71 HD13 0.42 -0.02 -0.09 -0.04 0.88 1.14 1plsA8 THR 72 H -0.08 0.30 0.16 -0.55 8.28 8.12 1plsA8 THR 72 HA -0.07 0.27 0.80 -0.75 4.39 4.63 1plsA8 THR 72 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 1plsA8 THR 72 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.95 1plsA8 THR 73 H 0.06 0.46 0.11 -0.55 8.28 8.35 1plsA8 THR 73 HA -0.01 0.01 0.38 -0.75 4.39 4.01 1plsA8 THR 73 HB 0.00 0.06 0.18 -0.04 4.32 4.52 1plsA8 THR 73 HG23 0.13 0.10 0.16 -0.04 1.22 1.57 1plsA8 THR 74 H -0.01 0.09 -0.03 -0.55 8.28 7.78 1plsA8 THR 74 HA -0.00 0.18 0.20 -0.75 4.39 4.02 1plsA8 THR 74 HB -0.00 0.07 0.07 -0.04 4.32 4.42 1plsA8 THR 74 HG23 -0.00 -0.08 -0.04 -0.04 1.22 1.05 1plsA8 LYS 75 H 0.01 -0.15 -0.63 -0.55 8.42 7.10 1plsA8 LYS 75 HA 0.00 0.09 0.41 -0.75 4.32 4.07 1plsA8 LYS 75 HB2 0.02 -0.10 0.08 -0.04 1.87 1.82 1plsA8 LYS 75 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 1plsA8 LYS 75 HG2 0.00 0.07 0.01 -0.04 1.46 1.50 1plsA8 LYS 75 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.40 1plsA8 LYS 75 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1plsA8 LYS 75 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1plsA8 LYS 75 HE2 0.01 -0.01 -0.16 -0.04 2.99 2.79 1plsA8 LYS 75 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 1plsA8 GLN 76 H 0.02 -0.20 -0.00 -0.55 8.47 7.74 1plsA8 GLN 76 HA -0.00 0.12 0.14 -0.75 4.36 3.86 1plsA8 GLN 76 HB2 0.00 -0.09 0.19 -0.04 2.15 2.20 1plsA8 GLN 76 HB3 -0.00 0.21 0.33 -0.04 2.02 2.52 1plsA8 GLN 76 HG2 0.00 0.18 -0.46 -0.04 2.40 2.08 1plsA8 GLN 76 HG3 0.01 -0.19 -0.55 -0.04 2.39 1.62 1plsA8 GLN 76 HE21 0.00 0.06 -0.01 -0.04 6.97 6.98 1plsA8 GLN 76 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.60 1plsA8 GLN 77 H 0.03 0.01 0.11 -0.55 8.47 8.08 1plsA8 GLN 77 HA -0.03 0.22 0.90 -0.75 4.36 4.70 1plsA8 GLN 77 HB2 0.11 -0.11 0.15 -0.04 2.15 2.26 1plsA8 GLN 77 HB3 -0.03 0.02 -0.05 -0.04 2.02 1.92 1plsA8 GLN 77 HG2 -0.01 0.08 -0.09 -0.04 2.40 2.34 1plsA8 GLN 77 HG3 0.03 0.01 -0.03 -0.04 2.39 2.36 1plsA8 GLN 77 HE21 -0.03 0.04 0.03 -0.04 6.97 6.96 1plsA8 GLN 77 HE22 -0.07 0.01 -0.00 -0.04 7.69 7.58 1plsA8 ASP 78 H -0.06 0.20 0.10 -0.55 8.40 8.09 1plsA8 ASP 78 HA -0.29 0.43 0.73 -0.75 4.63 4.76 1plsA8 ASP 78 HB2 -0.04 -0.04 0.19 -0.04 2.71 2.78 1plsA8 ASP 78 HB3 -0.69 0.01 -0.03 -0.04 2.70 1.94 1plsA8 HIS 79 H -0.14 0.46 0.22 -0.55 8.41 8.41 1plsA8 HIS 79 HA -0.13 0.13 0.63 -0.75 4.63 4.51 1plsA8 HIS 79 HB2 -0.09 -0.06 0.16 -0.04 3.26 3.24 1plsA8 HIS 79 HB3 0.01 0.01 -0.06 -0.04 3.20 3.12 1plsA8 HIS 79 HD2 0.10 0.01 -0.14 -0.04 6.97 6.89 1plsA8 HIS 79 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 1plsA8 PHE 80 H 0.10 0.28 0.19 -0.55 8.34 8.36 1plsA8 PHE 80 HA 0.16 0.32 0.98 -0.75 4.62 5.32 1plsA8 PHE 80 HB2 -0.30 -0.00 0.17 -0.04 3.15 2.97 1plsA8 PHE 80 HB3 0.97 0.03 0.01 -0.04 3.06 4.03 1plsA8 PHE 80 HD2 0.15 0.00 0.07 -0.04 7.28 7.47 1plsA8 PHE 80 HE2 -0.06 -0.02 0.05 -0.04 7.38 7.31 1plsA8 PHE 80 HZ -0.08 -0.02 0.01 -0.04 7.32 7.18 1plsA8 PHE 81 H 0.70 0.33 0.21 -0.55 8.34 9.03 1plsA8 PHE 81 HA 0.22 0.30 1.01 -0.75 4.62 5.39 1plsA8 PHE 81 HB2 -0.08 0.13 -0.08 -0.04 3.15 3.08 1plsA8 PHE 81 HB3 0.26 -0.12 -0.22 -0.04 3.06 2.93 1plsA8 PHE 81 HD2 0.09 0.12 -0.20 -0.04 7.28 7.24 1plsA8 PHE 81 HE2 -0.40 -0.03 -0.32 -0.04 7.38 6.59 1plsA8 PHE 81 HZ -0.70 -0.05 -0.11 -0.04 7.32 6.42 1plsA8 GLN 82 H 0.64 0.39 0.23 -0.55 8.47 9.18 1plsA8 GLN 82 HA -0.22 0.37 1.11 -0.75 4.36 4.87 1plsA8 GLN 82 HB2 -0.01 -0.00 -0.34 -0.04 2.15 1.76 1plsA8 GLN 82 HB3 -0.07 -0.08 -0.14 -0.04 2.02 1.68 1plsA8 GLN 82 HG2 0.24 -0.02 -0.00 -0.04 2.40 2.58 1plsA8 GLN 82 HG3 0.08 -0.00 -0.03 -0.04 2.39 2.39 1plsA8 GLN 82 HE21 -0.08 0.19 -0.06 -0.04 6.97 6.98 1plsA8 GLN 82 HE22 -0.07 -0.04 -0.05 -0.04 7.69 7.49 1plsA8 ALA 83 H -0.13 0.39 0.15 -0.55 8.40 8.27 1plsA8 ALA 83 HA -0.17 0.15 0.64 -0.75 4.34 4.20 1plsA8 ALA 83 HB3 -0.11 -0.04 0.07 -0.04 1.41 1.28 1plsA8 ALA 84 H -0.58 0.06 0.16 -0.55 8.40 7.49 1plsA8 ALA 84 HA -0.63 0.29 0.86 -0.75 4.34 4.10 1plsA8 ALA 84 HB3 -1.34 0.01 0.10 -0.04 1.41 0.14 1plsA8 PHE 85 H -0.47 0.07 0.04 -0.55 8.34 7.43 1plsA8 PHE 85 HA -1.31 0.24 0.43 -0.75 4.62 3.23 1plsA8 PHE 85 HB2 -0.11 -0.28 0.05 -0.04 3.15 2.76 1plsA8 PHE 85 HB3 -0.26 0.18 0.19 -0.04 3.06 3.14 1plsA8 PHE 85 HD2 -0.10 -0.09 -0.01 -0.04 7.28 7.05 1plsA8 PHE 85 HE2 -0.03 0.06 0.01 -0.04 7.38 7.37 1plsA8 PHE 85 HZ 0.03 0.08 0.00 -0.04 7.32 7.39 1plsA8 LEU 86 H 0.32 0.29 0.16 -0.55 8.37 8.59 1plsA8 LEU 86 HA 0.50 0.06 0.53 -0.75 4.35 4.68 1plsA8 LEU 86 HB2 0.40 0.07 0.12 -0.04 1.64 2.19 1plsA8 LEU 86 HB3 0.29 0.03 0.14 -0.04 1.64 2.05 1plsA8 LEU 86 HG 0.13 0.01 -0.23 -0.04 1.64 1.51 1plsA8 LEU 86 HD13 0.08 -0.04 0.12 -0.04 0.93 1.05 1plsA8 LEU 86 HD23 0.07 0.03 0.00 -0.04 0.89 0.95 1plsA8 GLU 87 H 0.16 0.10 -0.12 -0.55 8.60 8.20 1plsA8 GLU 87 HA 0.07 0.15 0.41 -0.75 4.29 4.17 1plsA8 GLU 87 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.12 1plsA8 GLU 87 HB3 -0.09 0.04 0.01 -0.04 1.99 1.91 1plsA8 GLU 87 HG2 -0.04 0.06 -0.02 -0.04 2.34 2.30 1plsA8 GLU 87 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1plsA8 GLU 88 H 0.29 0.08 -0.16 -0.55 8.60 8.27 1plsA8 GLU 88 HA 0.24 0.13 0.40 -0.75 4.29 4.31 1plsA8 GLU 88 HB2 0.60 0.00 0.10 -0.04 2.09 2.75 1plsA8 GLU 88 HB3 0.32 -0.08 0.03 -0.04 1.99 2.22 1plsA8 GLU 88 HG2 0.41 0.01 0.03 -0.04 2.34 2.75 1plsA8 GLU 88 HG3 0.42 0.03 0.07 -0.04 2.34 2.82 1plsA8 ARG 89 H 0.22 0.09 -0.86 -0.55 8.46 7.36 1plsA8 ARG 89 HA 0.02 0.09 0.52 -0.75 4.34 4.23 1plsA8 ARG 89 HB2 0.26 0.09 0.23 -0.04 1.90 2.43 1plsA8 ARG 89 HB3 0.18 0.12 0.35 -0.04 1.80 2.41 1plsA8 ARG 89 HG2 -0.02 0.01 -0.22 -0.04 1.67 1.40 1plsA8 ARG 89 HG3 0.00 0.01 -0.04 -0.04 1.67 1.61 1plsA8 ARG 89 HD2 0.01 -0.28 0.07 -0.04 3.22 2.97 1plsA8 ARG 89 HD3 0.06 0.07 0.02 -0.04 3.22 3.32 1plsA8 ASP 90 H 0.11 0.59 0.13 -0.55 8.40 8.69 1plsA8 ASP 90 HA 0.06 0.04 0.42 -0.75 4.63 4.41 1plsA8 ASP 90 HB2 0.07 0.07 0.18 -0.04 2.71 2.99 1plsA8 ASP 90 HB3 0.06 0.04 -0.01 -0.04 2.70 2.74 1plsA8 ALA 91 H 0.13 0.18 -0.80 -0.55 8.40 7.37 1plsA8 ALA 91 HA 0.04 0.12 0.58 -0.75 4.34 4.32 1plsA8 ALA 91 HB3 0.08 -0.00 0.05 -0.04 1.41 1.50 1plsA8 TRP 92 H 0.30 0.47 -0.15 -0.55 7.97 8.05 1plsA8 TRP 92 HA 0.02 0.06 0.57 -0.75 4.62 4.52 1plsA8 TRP 92 HB2 0.06 0.30 0.27 -0.04 3.23 3.82 1plsA8 TRP 92 HB3 0.19 -0.02 -0.05 -0.04 3.23 3.31 1plsA8 TRP 92 HD1 0.04 0.03 0.03 -0.04 7.22 7.28 1plsA8 TRP 92 HE1 -0.11 -0.03 -0.11 -0.04 10.20 9.91 1plsA8 TRP 92 HE3 0.05 -0.02 -0.06 -0.04 7.59 7.52 1plsA8 TRP 92 HZ2 -0.39 -0.10 -0.17 -0.04 7.44 6.74 1plsA8 TRP 92 HZ3 -0.23 -0.05 -0.13 -0.04 7.13 6.68 1plsA8 TRP 92 HH2 -0.36 0.22 -0.10 -0.04 7.19 6.91 1plsA8 VAL 93 H 0.12 0.43 -0.18 -0.55 8.24 8.07 1plsA8 VAL 93 HA 0.18 0.06 0.45 -0.75 4.13 4.06 1plsA8 VAL 93 HB 0.19 -0.02 -0.02 -0.04 2.12 2.22 1plsA8 VAL 93 HG13 -0.05 -0.04 -0.08 -0.04 0.97 0.77 1plsA8 VAL 93 HG23 0.08 0.00 -0.07 -0.04 0.95 0.92 1plsA8 ARG 94 H 0.06 0.30 -0.41 -0.55 8.46 7.86 1plsA8 ARG 94 HA 0.05 0.09 0.47 -0.75 4.34 4.20 1plsA8 ARG 94 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 1plsA8 ARG 94 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1plsA8 ARG 94 HG2 0.05 -0.07 0.09 -0.04 1.67 1.70 1plsA8 ARG 94 HG3 0.03 0.01 0.09 -0.04 1.67 1.76 1plsA8 ARG 94 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1plsA8 ARG 94 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 1plsA8 ASP 95 H -0.02 0.26 -0.40 -0.55 8.40 7.69 1plsA8 ASP 95 HA -0.07 0.10 0.48 -0.75 4.63 4.39 1plsA8 ASP 95 HB2 -0.26 0.24 0.23 -0.04 2.71 2.88 1plsA8 ASP 95 HB3 -0.33 -0.03 -0.03 -0.04 2.70 2.27 1plsA8 ILE 96 H 0.03 0.53 -0.10 -0.55 8.25 8.16 1plsA8 ILE 96 HA 0.03 0.04 0.44 -0.75 4.18 3.94 1plsA8 ILE 96 HB 0.30 0.16 0.12 -0.04 1.89 2.42 1plsA8 ILE 96 HG12 0.11 -0.08 0.01 -0.04 1.49 1.49 1plsA8 ILE 96 HG13 0.10 0.04 0.05 -0.04 1.21 1.37 1plsA8 ILE 96 HG23 0.23 -0.01 -0.17 -0.04 0.93 0.94 1plsA8 ILE 96 HD13 0.59 -0.01 -0.07 -0.04 0.88 1.36 1plsA8 ASN 97 H 0.11 0.33 -0.39 -0.55 8.53 8.03 1plsA8 ASN 97 HA 0.08 0.06 0.39 -0.75 4.76 4.53 1plsA8 ASN 97 HB2 0.13 0.01 0.12 -0.04 2.88 3.10 1plsA8 ASN 97 HB3 0.07 0.02 0.10 -0.04 2.79 2.94 1plsA8 ASN 97 HD21 0.04 -0.01 -0.03 -0.04 7.03 6.99 1plsA8 ASN 97 HD22 0.05 0.01 -0.09 -0.04 7.74 7.66 1plsA8 LYS 98 H 0.02 0.24 -0.66 -0.55 8.42 7.47 1plsA8 LYS 98 HA 0.01 0.06 0.50 -0.75 4.32 4.14 1plsA8 LYS 98 HB2 0.00 0.12 0.16 -0.04 1.87 2.11 1plsA8 LYS 98 HB3 -0.01 0.02 0.20 -0.04 1.79 1.96 1plsA8 LYS 98 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.32 1plsA8 LYS 98 HG3 0.00 -0.06 -0.15 -0.04 1.46 1.22 1plsA8 LYS 98 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1plsA8 LYS 98 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1plsA8 LYS 98 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1plsA8 LYS 98 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1plsA8 ALA 99 H -0.00 0.52 -0.12 -0.55 8.40 8.25 1plsA8 ALA 99 HA -0.00 0.00 0.38 -0.75 4.34 3.97 1plsA8 ALA 99 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1plsA8 ILE 100 H 0.02 0.30 -0.51 -0.55 8.25 7.52 1plsA8 ILE 100 HA 0.01 0.32 0.69 -0.75 4.18 4.44 1plsA8 ILE 100 HB 0.03 0.04 0.13 -0.04 1.89 2.06 1plsA8 ILE 100 HG12 0.02 -0.25 0.11 -0.04 1.49 1.33 1plsA8 ILE 100 HG13 0.02 -0.07 0.21 -0.04 1.21 1.32 1plsA8 ILE 100 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1plsA8 ILE 100 HD13 0.06 -0.04 -0.08 -0.04 0.88 0.78 1plsA8 LYS 101 H 0.02 0.43 -0.19 -0.55 8.42 8.12 1plsA8 LYS 101 HA 0.01 0.04 0.46 -0.75 4.32 4.07 1plsA8 LYS 101 HB2 0.02 0.07 0.17 -0.04 1.87 2.09 1plsA8 LYS 101 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1plsA8 LYS 101 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 1plsA8 LYS 101 HG3 0.00 -0.02 0.18 -0.04 1.46 1.58 1plsA8 LYS 101 HD2 0.01 0.02 0.06 -0.04 1.69 1.73 1plsA8 LYS 101 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1plsA8 LYS 101 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1plsA8 LYS 101 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1plsA8 CYS 102 H 0.01 0.17 -0.88 -0.55 8.50 7.25 1plsA8 CYS 102 HA 0.00 0.06 0.71 -0.75 4.58 4.60 1plsA8 CYS 102 HB2 0.01 0.12 0.16 -0.04 2.97 3.22 1plsA8 CYS 102 HB3 0.01 -0.06 -0.04 -0.04 2.97 2.84 1plsA8 ILE 103 H 0.00 0.48 0.03 -0.55 8.25 8.22 1plsA8 ILE 103 HA 0.00 0.02 0.34 -0.75 4.18 3.79 1plsA8 ILE 103 HB 0.00 0.13 0.23 -0.04 1.89 2.21 1plsA8 ILE 103 HG12 0.01 -0.04 0.17 -0.04 1.49 1.58 1plsA8 ILE 103 HG13 0.00 -0.10 0.03 -0.04 1.21 1.11 1plsA8 ILE 103 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1plsA8 ILE 103 HD13 0.01 -0.05 0.03 -0.04 0.88 0.83 1plsA8 GLU 104 H -0.00 0.36 -0.24 -0.55 8.60 8.17 1plsA8 GLU 104 HA -0.01 -0.01 0.28 -0.75 4.29 3.80 1plsA8 GLU 104 HB2 -0.00 0.03 -0.11 -0.04 2.09 1.97 1plsA8 GLU 104 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 1plsA8 GLU 104 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 1plsA8 GLU 104 HG3 0.00 0.14 0.13 -0.04 2.34 2.57 1plsA8 GLY 105 H -0.01 0.15 -1.20 -0.55 8.43 6.83 1plsA8 GLY 105 HA2 -0.03 0.13 0.81 -0.51 4.01 4.41 1plsA8 GLY 105 HA3 -0.02 -0.15 0.30 -0.51 4.01 3.63 1plsA8 LEU 106 H -0.01 0.07 0.15 -0.55 8.37 8.03 1plsA8 LEU 106 HA 0.01 -0.10 0.39 -0.75 4.35 3.89 1plsA8 LEU 106 HB2 0.01 0.17 -0.13 -0.04 1.64 1.65 1plsA8 LEU 106 HB3 -0.00 0.18 0.19 -0.04 1.64 1.97 1plsA8 LEU 106 HG 0.03 0.00 0.01 -0.04 1.64 1.65 1plsA8 LEU 106 HD13 0.04 -0.06 -0.03 -0.04 0.93 0.84 1plsA8 LEU 106 HD23 0.05 -0.01 0.02 -0.04 0.89 0.90 1plsA8 GLU 107 H -0.06 0.08 -0.10 -0.55 8.60 7.97 1plsA8 GLU 107 HA -0.19 0.25 0.85 -0.75 4.29 4.44 1plsA8 GLU 107 HB2 -0.13 -0.03 0.10 -0.04 2.09 1.98 1plsA8 GLU 107 HB3 -0.17 0.01 0.12 -0.04 1.99 1.92 1plsA8 GLU 107 HG2 -0.08 0.20 -0.20 -0.04 2.34 2.22 1plsA8 GLU 107 HG3 -0.07 -0.20 -0.46 -0.04 2.34 1.57 1plsA8 HIS 108 H 0.01 0.13 -0.35 -0.55 8.41 7.65 1plsA8 HIS 108 HA -0.11 0.18 0.63 -0.75 4.63 4.58 1plsA8 HIS 108 HB2 -0.08 -0.07 0.01 -0.04 3.26 3.08 1plsA8 HIS 108 HB3 -0.19 0.01 -0.17 -0.04 3.20 2.80 1plsA8 HIS 108 HD2 -0.18 0.06 0.11 -0.04 6.97 6.92 1plsA8 HIS 108 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 1plsA8 HIS 109 H -0.04 0.06 -0.21 -0.55 8.41 7.67 1plsA8 HIS 109 HA 0.02 -0.00 0.29 -0.75 4.63 4.19 1plsA8 HIS 109 HB2 -0.00 0.17 -0.44 -0.04 3.26 2.95 1plsA8 HIS 109 HB3 -0.02 -0.04 0.20 -0.04 3.20 3.29 1plsA8 HIS 109 HD2 -0.01 -0.03 0.02 -0.04 6.97 6.91 1plsA8 HIS 109 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1plsA8 HIS 110 H 0.19 0.13 -0.10 -0.55 8.41 8.08 1plsA8 HIS 110 HA -0.01 0.24 0.84 -0.75 4.63 4.95 1plsA8 HIS 110 HB2 0.02 -0.07 -0.08 -0.04 3.26 3.09 1plsA8 HIS 110 HB3 0.00 0.01 0.14 -0.04 3.20 3.31 1plsA8 HIS 110 HD2 -0.02 0.05 0.02 -0.04 6.97 6.98 1plsA8 HIS 110 HE1 -0.18 -0.02 -0.04 -0.04 7.75 7.46 1plsA8 HIS 111 H 0.01 0.20 -0.09 -0.55 8.41 7.98 1plsA8 HIS 111 HA 0.01 0.21 0.86 -0.75 4.63 4.95 1plsA8 HIS 111 HB2 -0.00 -0.04 -0.01 -0.04 3.26 3.16 1plsA8 HIS 111 HB3 0.06 0.04 -0.04 -0.04 3.20 3.20 1plsA8 HIS 111 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 1plsA8 HIS 111 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 1plsA8 HIS 112 H -0.32 0.11 0.05 -0.55 8.41 7.70 1plsA8 HIS 112 HA -0.28 0.07 0.46 -0.75 4.63 4.12 1plsA8 HIS 112 HB2 -0.11 -0.04 -0.01 -0.04 3.26 3.07 1plsA8 HIS 112 HB3 -0.08 0.18 -0.08 -0.04 3.20 3.18 1plsA8 HIS 112 HD2 0.16 0.03 -0.19 -0.04 6.97 6.92 1plsA8 HIS 112 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1plsA8 HIS 113 H -0.77 0.16 0.01 -0.55 8.41 7.26 1plsA8 HIS 113 HA 0.07 0.27 0.74 -0.75 4.63 4.96 1plsA8 HIS 113 HB2 0.02 0.03 0.06 -0.04 3.26 3.33 1plsA8 HIS 113 HB3 -0.00 0.04 -0.05 -0.04 3.20 3.14 1plsA8 HIS 113 HD2 0.01 0.01 0.04 -0.04 6.97 6.99 1plsA8 HIS 113 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.65