============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 1 0.900 20.312 -21.140 6.636 -99.200 -91.000 HIS 5 0.900 15.774 -15.737 4.450 -99.200 -91.000 PHE 12 1.000 25.562 -4.942 -1.605 -99.200 -91.000 PHE 14 1.000 19.196 -0.208 -6.083 -99.200 -91.000 PHE 16 1.000 23.445 3.876 -11.411 -99.200 -91.000 TRP 21 1.040 11.260 -6.517 -6.217 -99.200 -91.000 TRP6 21 1.020 13.326 -6.189 -5.047 -99.200 -91.000 HIS 26 0.900 6.493 -5.411 -14.753 -99.200 -91.000 TYR 29 0.840 8.399 -8.134 -7.740 -99.200 -91.000 TYR 32 0.840 -3.084 -8.400 2.071 -99.200 -91.000 HIS 38 0.900 -13.699 -13.224 18.244 -99.200 -91.000 TRP 42 1.040 -7.282 -4.327 19.747 -99.200 -91.000 TRP6 42 1.020 -8.398 -2.416 20.659 -99.200 -91.000 PHE 51 1.000 -1.294 -9.017 -2.904 -99.200 -91.000 HIS 58 0.900 -10.451 -16.492 -11.648 -99.200 -91.000 HIS 60 0.900 -15.740 -13.300 -10.021 -99.200 -91.000 PHE 62 1.000 -13.845 -6.060 -9.851 -99.200 -91.000 HIS 67 0.900 -3.468 0.040 -9.358 -99.200 -91.000 PHE 72 1.000 -7.084 -2.368 1.126 -99.200 -91.000 PHE 78 1.000 -9.729 -15.647 0.531 -99.200 -91.000 TRP 79 1.040 -10.091 -12.290 5.909 -99.200 -91.000 TRP6 79 1.020 -10.089 -10.153 6.989 -99.200 -91.000 TYR 87 0.840 -14.425 -5.837 7.951 -99.200 -91.000 PHE 92 1.000 3.083 -1.896 5.882 -99.200 -91.000 TRP 95 1.040 2.686 1.560 -6.343 -99.200 -91.000 TRP6 95 1.020 0.482 0.947 -7.049 -99.200 -91.000 PHE 99 1.000 -7.612 6.664 -13.115 -99.200 -91.000 PHE 108 1.000 -16.185 -2.355 -2.722 -99.200 -91.000 HIS 114 0.900 -17.625 -3.554 9.741 -99.200 -91.000 PHE 120 1.000 3.562 3.321 7.069 -99.200 -91.000 TYR 125 0.840 8.267 12.194 -7.715 -99.200 -91.000 TYR 150 0.840 12.729 11.845 8.358 -99.200 -91.000 PHE 153 1.000 12.932 4.286 2.663 -99.200 -91.000 HIS 155 0.900 8.136 1.348 12.122 -99.200 -91.000 TRP 157 1.040 14.281 -0.092 5.566 -99.200 -91.000 TRP6 157 1.020 16.081 1.199 6.477 -99.200 -91.000 PHE 160 1.000 9.522 -5.255 3.685 -99.200 -91.000 HIS 163 0.900 17.427 -9.934 6.942 -99.200 -91.000 PHE 168 1.000 18.110 1.362 0.797 -99.200 -91.000 TRP 171 1.040 17.953 8.931 -0.437 -99.200 -91.000 TRP6 171 1.020 16.670 7.112 0.426 -99.200 -91.000 HIS 177 0.900 12.802 10.526 -3.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kboA9 HIS 1 HA -0.03 -0.05 0.21 -0.75 4.63 4.01 2kboA9 HIS 1 HB2 0.01 -0.02 -0.02 -0.04 3.26 3.20 2kboA9 HIS 1 HB3 -0.00 -0.05 0.03 -0.04 3.20 3.13 2kboA9 HIS 1 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 2kboA9 HIS 1 HE1 -0.05 0.02 0.02 -0.04 7.75 7.69 2kboA9 MET 2 H 0.07 0.05 0.08 -0.55 8.47 8.12 2kboA9 MET 2 HA 0.05 0.01 0.32 -0.75 4.52 4.15 2kboA9 MET 2 HB2 0.08 0.20 0.01 -0.04 2.15 2.40 2kboA9 MET 2 HB3 0.06 -0.10 0.13 -0.04 2.03 2.08 2kboA9 MET 2 HG2 0.06 -0.01 -0.03 -0.04 2.63 2.61 2kboA9 MET 2 HG3 0.11 0.02 -0.43 -0.04 2.56 2.22 2kboA9 MET 2 HE3 0.06 0.00 -0.04 -0.04 2.10 2.08 2kboA9 LEU 3 H 0.05 0.13 0.07 -0.55 8.37 8.08 2kboA9 LEU 3 HA 0.07 0.17 0.75 -0.75 4.35 4.59 2kboA9 LEU 3 HB2 0.06 0.02 0.20 -0.04 1.64 1.88 2kboA9 LEU 3 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 2kboA9 LEU 3 HG 0.04 -0.08 0.12 -0.04 1.64 1.68 2kboA9 LEU 3 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 2kboA9 LEU 3 HD23 0.04 0.01 0.05 -0.04 0.89 0.94 2kboA9 ARG 4 H 0.11 0.40 -0.40 -0.55 8.46 8.01 2kboA9 ARG 4 HA 0.09 0.09 0.51 -0.75 4.34 4.28 2kboA9 ARG 4 HB2 0.07 0.08 0.10 -0.04 1.90 2.11 2kboA9 ARG 4 HB3 0.07 0.07 0.03 -0.04 1.80 1.93 2kboA9 ARG 4 HG2 0.07 -0.17 -0.43 -0.04 1.67 1.10 2kboA9 ARG 4 HG3 0.10 0.23 0.03 -0.04 1.67 2.00 2kboA9 ARG 4 HD2 0.07 0.01 -0.04 -0.04 3.22 3.21 2kboA9 ARG 4 HD3 0.06 0.03 0.02 -0.04 3.22 3.29 2kboA9 HIS 5 H 0.13 0.12 0.09 -0.55 8.41 8.21 2kboA9 HIS 5 HA 0.01 0.03 0.36 -0.75 4.63 4.27 2kboA9 HIS 5 HB2 0.03 0.27 0.02 -0.04 3.26 3.55 2kboA9 HIS 5 HB3 0.06 0.01 -0.06 -0.04 3.20 3.16 2kboA9 HIS 5 HD2 -0.05 0.01 0.03 -0.04 6.97 6.91 2kboA9 HIS 5 HE1 0.00 0.02 0.05 -0.04 7.75 7.77 2kboA9 SER 6 H -0.22 0.04 0.15 -0.55 8.46 7.88 2kboA9 SER 6 HA -0.22 0.18 0.74 -0.75 4.49 4.44 2kboA9 SER 6 HB2 -0.10 0.02 0.18 -0.04 3.95 4.01 2kboA9 SER 6 HB3 -0.55 0.06 0.10 -0.04 3.93 3.49 2kboA9 MET 7 H 0.07 0.12 0.06 -0.55 8.47 8.18 2kboA9 MET 7 HA 0.14 0.19 0.87 -0.75 4.52 4.97 2kboA9 MET 7 HB2 0.05 -0.01 0.06 -0.04 2.15 2.22 2kboA9 MET 7 HB3 -0.03 0.08 -0.06 -0.04 2.03 1.98 2kboA9 MET 7 HG2 0.04 0.05 0.04 -0.04 2.63 2.72 2kboA9 MET 7 HG3 0.08 -0.07 0.20 -0.04 2.56 2.72 2kboA9 MET 7 HE3 0.04 -0.02 0.08 -0.04 2.10 2.16 2kboA9 ASP 8 H 0.15 0.28 -0.04 -0.55 8.40 8.24 2kboA9 ASP 8 HA 0.11 0.13 0.70 -0.75 4.63 4.81 2kboA9 ASP 8 HB2 0.02 0.03 -0.04 -0.04 2.71 2.69 2kboA9 ASP 8 HB3 -0.05 0.05 0.02 -0.04 2.70 2.68 2kboA9 PRO 9 HA 0.08 0.06 0.36 -0.51 4.44 4.42 2kboA9 PRO 9 HB2 0.10 0.10 -0.08 -0.04 2.28 2.36 2kboA9 PRO 9 HB3 0.07 0.01 0.08 -0.04 2.02 2.15 2kboA9 PRO 9 HG2 0.11 0.20 -0.13 -0.04 2.03 2.17 2kboA9 PRO 9 HG3 0.10 0.07 0.04 -0.04 2.03 2.20 2kboA9 PRO 9 HD2 0.14 -0.02 0.13 -0.04 3.68 3.88 2kboA9 PRO 9 HD3 0.10 0.16 0.09 -0.04 3.65 3.96 2kboA9 PRO 10 HA 0.12 0.14 0.65 -0.51 4.44 4.83 2kboA9 PRO 10 HB2 0.15 0.04 -0.05 -0.04 2.28 2.37 2kboA9 PRO 10 HB3 0.11 0.06 0.01 -0.04 2.02 2.16 2kboA9 PRO 10 HG2 0.27 0.07 -0.07 -0.04 2.03 2.26 2kboA9 PRO 10 HG3 0.16 0.14 -0.02 -0.04 2.03 2.27 2kboA9 PRO 10 HD2 0.20 -0.12 -0.29 -0.04 3.68 3.43 2kboA9 PRO 10 HD3 0.14 0.22 0.01 -0.04 3.65 3.98 2kboA9 THR 11 H 0.23 0.18 -0.36 -0.55 8.28 7.78 2kboA9 THR 11 HA 0.39 0.09 0.39 -0.75 4.39 4.50 2kboA9 THR 11 HB 0.28 -0.12 -0.34 -0.04 4.32 4.09 2kboA9 THR 11 HG23 0.20 0.06 -0.14 -0.04 1.22 1.29 2kboA9 PHE 12 H 0.29 0.34 -0.31 -0.55 8.34 8.10 2kboA9 PHE 12 HA 0.09 0.16 0.56 -0.75 4.62 4.68 2kboA9 PHE 12 HB2 0.03 0.06 0.03 -0.04 3.15 3.23 2kboA9 PHE 12 HB3 0.04 0.03 0.04 -0.04 3.06 3.12 2kboA9 PHE 12 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 2kboA9 PHE 12 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.27 2kboA9 PHE 12 HZ -0.04 0.00 -0.02 -0.04 7.32 7.22 2kboA9 THR 13 H 0.19 0.21 -0.12 -0.55 8.28 8.01 2kboA9 THR 13 HA -0.02 0.03 0.32 -0.75 4.39 3.97 2kboA9 THR 13 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 2kboA9 THR 13 HG23 0.11 -0.01 0.15 -0.04 1.22 1.42 2kboA9 PHE 14 H 0.11 0.08 -1.59 -0.55 8.34 6.38 2kboA9 PHE 14 HA -0.12 -0.12 0.23 -0.75 4.62 3.86 2kboA9 PHE 14 HB2 -0.03 -0.04 -0.02 -0.04 3.15 3.02 2kboA9 PHE 14 HB3 -0.06 0.27 -0.03 -0.04 3.06 3.20 2kboA9 PHE 14 HD2 -0.12 -0.07 -0.18 -0.04 7.28 6.86 2kboA9 PHE 14 HE2 -0.10 -0.01 -0.18 -0.04 7.38 7.06 2kboA9 PHE 14 HZ -0.05 -0.04 -0.08 -0.04 7.32 7.11 2kboA9 ASN 15 H -0.34 0.43 -0.76 -0.55 8.53 7.31 2kboA9 ASN 15 HA -0.46 0.01 0.32 -0.75 4.76 3.87 2kboA9 ASN 15 HB2 -0.20 0.05 0.05 -0.04 2.88 2.74 2kboA9 ASN 15 HB3 -0.18 -0.01 0.00 -0.04 2.79 2.56 2kboA9 ASN 15 HD21 -0.22 -0.00 0.01 -0.04 7.03 6.78 2kboA9 ASN 15 HD22 -0.16 -0.03 -0.01 -0.04 7.74 7.50 2kboA9 PHE 16 H -0.28 -0.08 -0.03 -0.55 8.34 7.39 2kboA9 PHE 16 HA -0.56 0.17 0.89 -0.75 4.62 4.37 2kboA9 PHE 16 HB2 -0.24 0.00 -0.05 -0.04 3.15 2.82 2kboA9 PHE 16 HB3 -0.21 -0.07 0.02 -0.04 3.06 2.76 2kboA9 PHE 16 HD2 -0.17 0.01 0.06 -0.04 7.28 7.14 2kboA9 PHE 16 HE2 -0.08 -0.04 0.03 -0.04 7.38 7.26 2kboA9 PHE 16 HZ -0.06 -0.04 0.03 -0.04 7.32 7.21 2kboA9 ASN 17 H -0.43 0.01 0.00 -0.55 8.53 7.57 2kboA9 ASN 17 HA -0.32 0.03 0.34 -0.75 4.76 4.06 2kboA9 ASN 17 HB2 -0.15 0.10 0.12 -0.04 2.88 2.91 2kboA9 ASN 17 HB3 -0.04 -0.04 0.12 -0.04 2.79 2.79 2kboA9 ASN 17 HD21 -0.09 -0.11 0.12 -0.04 7.03 6.91 2kboA9 ASN 17 HD22 -0.10 0.09 0.03 -0.04 7.74 7.72 2kboA9 ASN 18 H -0.09 -0.02 0.14 -0.55 8.53 8.01 2kboA9 ASN 18 HA 0.16 0.16 0.37 -0.75 4.76 4.69 2kboA9 ASN 18 HB2 -0.21 0.18 -0.31 -0.04 2.88 2.50 2kboA9 ASN 18 HB3 -0.12 -0.06 -0.00 -0.04 2.79 2.57 2kboA9 ASN 18 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.95 2kboA9 ASN 18 HD22 -0.07 -0.02 0.03 -0.04 7.74 7.63 2kboA9 GLU 19 H -0.04 -0.00 0.10 -0.55 8.60 8.10 2kboA9 GLU 19 HA -0.20 0.07 0.36 -0.75 4.29 3.76 2kboA9 GLU 19 HB2 -0.46 0.07 -0.03 -0.04 2.09 1.62 2kboA9 GLU 19 HB3 -0.22 -0.02 0.11 -0.04 1.99 1.81 2kboA9 GLU 19 HG2 -0.19 -0.08 0.05 -0.04 2.34 2.09 2kboA9 GLU 19 HG3 -0.85 0.01 0.00 -0.04 2.34 1.46 2kboA9 PRO 20 HA -0.05 0.03 0.55 -0.51 4.44 4.47 2kboA9 PRO 20 HB2 -0.12 -0.16 0.06 -0.04 2.28 2.02 2kboA9 PRO 20 HB3 -0.09 0.08 0.15 -0.04 2.02 2.12 2kboA9 PRO 20 HG2 -0.29 0.02 0.15 -0.04 2.03 1.87 2kboA9 PRO 20 HG3 -0.19 0.04 0.11 -0.04 2.03 1.95 2kboA9 PRO 20 HD2 -0.24 0.05 0.19 -0.04 3.68 3.64 2kboA9 PRO 20 HD3 -0.16 0.23 0.20 -0.04 3.65 3.88 2kboA9 TRP 21 H 0.19 0.19 0.21 -0.55 7.97 8.02 2kboA9 TRP 21 HA -0.41 0.14 0.53 -0.75 4.62 4.12 2kboA9 TRP 21 HB2 0.16 -0.04 0.16 -0.04 3.23 3.46 2kboA9 TRP 21 HB3 0.43 0.12 -0.01 -0.04 3.23 3.73 2kboA9 TRP 21 HD1 -2.40 0.00 0.10 -0.04 7.22 4.88 2kboA9 TRP 21 HE1 0.58 -0.01 -0.01 -0.04 10.20 10.72 2kboA9 TRP 21 HE3 0.07 -0.02 0.01 -0.04 7.59 7.61 2kboA9 TRP 21 HZ2 0.15 -0.01 -0.07 -0.04 7.44 7.46 2kboA9 TRP 21 HZ3 0.03 0.02 -0.02 -0.04 7.13 7.12 2kboA9 TRP 21 HH2 0.10 -0.06 -0.09 -0.04 7.19 7.09 2kboA9 VAL 22 H 0.30 -0.02 -0.04 -0.55 8.24 7.93 2kboA9 VAL 22 HA 0.18 0.11 0.29 -0.75 4.13 3.96 2kboA9 VAL 22 HB 0.46 0.26 -0.40 -0.04 2.12 2.41 2kboA9 VAL 22 HG13 0.51 -0.03 -0.02 -0.04 0.97 1.39 2kboA9 VAL 22 HG23 0.51 -0.01 -0.07 -0.04 0.95 1.35 2kboA9 ARG 23 H 0.06 0.12 -0.05 -0.55 8.46 8.04 2kboA9 ARG 23 HA 0.11 0.09 0.42 -0.75 4.34 4.21 2kboA9 ARG 23 HB2 -0.03 0.06 0.06 -0.04 1.90 1.94 2kboA9 ARG 23 HB3 0.04 0.08 0.10 -0.04 1.80 1.97 2kboA9 ARG 23 HG2 0.03 -0.14 0.13 -0.04 1.67 1.66 2kboA9 ARG 23 HG3 -0.05 -0.04 0.06 -0.04 1.67 1.61 2kboA9 ARG 23 HD2 -0.02 0.05 0.05 -0.04 3.22 3.26 2kboA9 ARG 23 HD3 -0.07 0.11 0.12 -0.04 3.22 3.33 2kboA9 GLY 24 H -0.12 0.03 -0.16 -0.55 8.43 7.64 2kboA9 GLY 24 HA2 -0.58 0.01 0.33 -0.51 4.01 3.25 2kboA9 GLY 24 HA3 -0.23 0.15 0.45 -0.51 4.01 3.87 2kboA9 ARG 25 H -0.31 0.08 0.04 -0.55 8.46 7.71 2kboA9 ARG 25 HA -0.07 0.04 0.35 -0.75 4.34 3.90 2kboA9 ARG 25 HB2 -0.05 0.11 0.43 -0.04 1.90 2.34 2kboA9 ARG 25 HB3 -0.05 -0.03 0.01 -0.04 1.80 1.69 2kboA9 ARG 25 HG2 0.07 0.02 -0.28 -0.04 1.67 1.43 2kboA9 ARG 25 HG3 0.01 -0.04 0.07 -0.04 1.67 1.66 2kboA9 ARG 25 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 2kboA9 ARG 25 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 2kboA9 HIS 26 H 0.02 0.05 -0.08 -0.55 8.41 7.86 2kboA9 HIS 26 HA -0.03 0.13 0.52 -0.75 4.63 4.51 2kboA9 HIS 26 HB2 -0.07 -0.14 0.01 -0.04 3.26 3.02 2kboA9 HIS 26 HB3 -0.04 0.27 -0.07 -0.04 3.20 3.32 2kboA9 HIS 26 HD2 -0.18 0.12 0.02 -0.04 6.97 6.89 2kboA9 HIS 26 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.65 2kboA9 GLU 27 H -0.07 -0.31 -0.33 -0.55 8.60 7.35 2kboA9 GLU 27 HA 0.04 -0.03 0.25 -0.75 4.29 3.79 2kboA9 GLU 27 HB2 0.11 0.17 -0.15 -0.04 2.09 2.18 2kboA9 GLU 27 HB3 0.27 -0.11 0.12 -0.04 1.99 2.22 2kboA9 GLU 27 HG2 -0.04 -0.10 -0.08 -0.04 2.34 2.08 2kboA9 GLU 27 HG3 0.04 0.22 -0.37 -0.04 2.34 2.19 2kboA9 THR 28 H 0.31 0.01 0.14 -0.55 8.28 8.20 2kboA9 THR 28 HA 0.32 -0.03 0.34 -0.75 4.39 4.27 2kboA9 THR 28 HB 0.13 0.29 -0.06 -0.04 4.32 4.65 2kboA9 THR 28 HG23 0.15 0.10 -0.31 -0.04 1.22 1.12 2kboA9 TYR 29 H 0.21 -0.10 0.23 -0.55 8.29 8.08 2kboA9 TYR 29 HA 0.10 0.00 0.52 -0.75 4.56 4.44 2kboA9 TYR 29 HB2 0.23 0.09 -0.29 -0.04 3.06 3.04 2kboA9 TYR 29 HB3 0.29 -0.08 -0.00 -0.04 2.98 3.15 2kboA9 TYR 29 HD2 0.40 -0.13 0.09 -0.04 7.15 7.47 2kboA9 TYR 29 HE2 -0.78 -0.04 0.02 -0.04 6.85 6.01 2kboA9 LEU 30 H 0.31 -0.29 -1.15 -0.55 8.37 6.69 2kboA9 LEU 30 HA 0.14 0.10 0.58 -0.75 4.35 4.42 2kboA9 LEU 30 HB2 0.03 0.00 0.17 -0.04 1.64 1.81 2kboA9 LEU 30 HB3 0.27 0.01 0.03 -0.04 1.64 1.90 2kboA9 LEU 30 HG 0.40 -0.06 -0.24 -0.04 1.64 1.70 2kboA9 LEU 30 HD13 -0.04 -0.01 -0.30 -0.04 0.93 0.55 2kboA9 LEU 30 HD23 0.27 -0.01 -0.02 -0.04 0.89 1.09 2kboA9 CYS 31 H 0.03 0.43 0.31 -0.55 8.50 8.72 2kboA9 CYS 31 HA 0.12 -0.00 0.65 -0.75 4.58 4.60 2kboA9 CYS 31 HB2 -0.29 0.01 0.06 -0.04 2.97 2.71 2kboA9 CYS 31 HB3 -0.12 0.17 0.18 -0.04 2.97 3.16 2kboA9 TYR 32 H 0.24 0.41 -0.16 -0.55 8.29 8.24 2kboA9 TYR 32 HA -0.03 0.02 0.93 -0.75 4.56 4.72 2kboA9 TYR 32 HB2 -0.22 -0.05 0.02 -0.04 3.06 2.77 2kboA9 TYR 32 HB3 -0.45 -0.07 -0.20 -0.04 2.98 2.22 2kboA9 TYR 32 HD2 0.10 0.08 0.03 -0.04 7.15 7.31 2kboA9 TYR 32 HE2 0.14 -0.01 -0.04 -0.04 6.85 6.89 2kboA9 GLU 33 H -0.19 0.66 0.31 -0.55 8.60 8.84 2kboA9 GLU 33 HA -0.45 0.12 0.95 -0.75 4.29 4.16 2kboA9 GLU 33 HB2 0.14 0.01 0.03 -0.04 2.09 2.22 2kboA9 GLU 33 HB3 -0.04 0.06 -0.04 -0.04 1.99 1.93 2kboA9 GLU 33 HG2 -0.07 0.09 -0.18 -0.04 2.34 2.14 2kboA9 GLU 33 HG3 0.15 -0.02 -0.34 -0.04 2.34 2.08 2kboA9 VAL 34 H -0.41 0.22 0.17 -0.55 8.24 7.67 2kboA9 VAL 34 HA -0.11 0.10 1.13 -0.75 4.13 4.50 2kboA9 VAL 34 HB 0.12 -0.06 -0.06 -0.04 2.12 2.08 2kboA9 VAL 34 HG13 0.18 -0.00 -0.04 -0.04 0.97 1.06 2kboA9 VAL 34 HG23 0.41 -0.02 -0.18 -0.04 0.95 1.12 2kboA9 GLU 35 H 0.01 0.45 0.23 -0.55 8.60 8.74 2kboA9 GLU 35 HA -0.13 0.07 0.97 -0.75 4.29 4.45 2kboA9 GLU 35 HB2 -0.03 0.16 0.20 -0.04 2.09 2.38 2kboA9 GLU 35 HB3 -0.02 0.23 0.19 -0.04 1.99 2.35 2kboA9 GLU 35 HG2 -0.08 0.05 -0.20 -0.04 2.34 2.07 2kboA9 GLU 35 HG3 -0.07 0.01 -0.20 -0.04 2.34 2.04 2kboA9 ARG 36 H -0.17 0.12 0.18 -0.55 8.46 8.04 2kboA9 ARG 36 HA 0.20 0.16 1.04 -0.75 4.34 4.99 2kboA9 ARG 36 HB2 -0.01 0.09 -0.00 -0.04 1.90 1.93 2kboA9 ARG 36 HB3 -0.71 0.01 0.04 -0.04 1.80 1.10 2kboA9 ARG 36 HG2 -0.54 -0.03 0.06 -0.04 1.67 1.12 2kboA9 ARG 36 HG3 -0.19 -0.04 0.08 -0.04 1.67 1.48 2kboA9 ARG 36 HD2 -0.63 0.03 -0.03 -0.04 3.22 2.54 2kboA9 ARG 36 HD3 -0.30 -0.02 -0.03 -0.04 3.22 2.83 2kboA9 MET 37 H 0.19 0.82 0.45 -0.55 8.47 9.39 2kboA9 MET 37 HA 0.13 -0.06 1.04 -0.75 4.52 4.87 2kboA9 MET 37 HB2 0.03 -0.20 0.17 -0.04 2.15 2.11 2kboA9 MET 37 HB3 0.07 0.43 0.06 -0.04 2.03 2.55 2kboA9 MET 37 HG2 0.19 -0.07 -0.12 -0.04 2.63 2.58 2kboA9 MET 37 HG3 0.08 -0.10 -0.39 -0.04 2.56 2.12 2kboA9 MET 37 HE3 0.23 0.03 -0.42 -0.04 2.10 1.90 2kboA9 HIS 38 H 0.11 0.27 0.01 -0.55 8.41 8.25 2kboA9 HIS 38 HA 0.03 0.07 0.91 -0.75 4.63 4.89 2kboA9 HIS 38 HB2 -0.01 0.00 -0.07 -0.04 3.26 3.15 2kboA9 HIS 38 HB3 -0.04 -0.00 0.06 -0.04 3.20 3.18 2kboA9 HIS 38 HD2 0.02 -0.03 0.01 -0.04 6.97 6.93 2kboA9 HIS 38 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.63 2kboA9 ASN 39 H 0.06 0.08 0.02 -0.55 8.53 8.15 2kboA9 ASN 39 HA -0.07 0.09 0.12 -0.75 4.76 4.15 2kboA9 ASN 39 HB2 -0.49 -0.05 -0.29 -0.04 2.88 2.01 2kboA9 ASN 39 HB3 -0.30 0.19 0.19 -0.04 2.79 2.82 2kboA9 ASN 39 HD21 -0.21 0.03 -0.00 -0.04 7.03 6.81 2kboA9 ASN 39 HD22 -0.11 0.01 0.03 -0.04 7.74 7.64 2kboA9 ASP 40 H -0.12 0.05 0.15 -0.55 8.40 7.93 2kboA9 ASP 40 HA -0.06 0.11 0.32 -0.75 4.63 4.25 2kboA9 ASP 40 HB2 -0.13 -0.05 0.11 -0.04 2.71 2.61 2kboA9 ASP 40 HB3 -0.11 0.00 0.18 -0.04 2.70 2.73 2kboA9 THR 41 H -0.16 0.32 -1.28 -0.55 8.28 6.61 2kboA9 THR 41 HA -0.58 0.17 0.85 -0.75 4.39 4.07 2kboA9 THR 41 HB -0.35 -0.07 -0.22 -0.04 4.32 3.63 2kboA9 THR 41 HG23 -0.21 0.06 -0.12 -0.04 1.22 0.91 2kboA9 TRP 42 H -1.18 0.15 0.15 -0.55 7.97 6.54 2kboA9 TRP 42 HA -0.00 0.10 0.96 -0.75 4.62 4.92 2kboA9 TRP 42 HB2 -0.02 0.09 -0.08 -0.04 3.23 3.18 2kboA9 TRP 42 HB3 -0.02 0.04 -0.08 -0.04 3.23 3.13 2kboA9 TRP 42 HD1 -0.02 -0.00 -0.20 -0.04 7.22 6.96 2kboA9 TRP 42 HE1 -0.02 -0.01 -0.00 -0.04 10.20 10.13 2kboA9 TRP 42 HE3 -0.03 0.04 -0.11 -0.04 7.59 7.46 2kboA9 TRP 42 HZ2 -0.02 -0.02 0.00 -0.04 7.44 7.37 2kboA9 TRP 42 HZ3 -0.02 0.03 -0.02 -0.04 7.13 7.07 2kboA9 TRP 42 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12 2kboA9 VAL 43 H 0.18 0.41 0.31 -0.55 8.24 8.59 2kboA9 VAL 43 HA 0.12 0.14 0.92 -0.75 4.13 4.55 2kboA9 VAL 43 HB 0.00 0.04 0.07 -0.04 2.12 2.18 2kboA9 VAL 43 HG13 -0.00 -0.02 -0.00 -0.04 0.97 0.91 2kboA9 VAL 43 HG23 0.07 0.02 -0.11 -0.04 0.95 0.88 2kboA9 LEU 44 H 0.05 0.17 0.09 -0.55 8.37 8.13 2kboA9 LEU 44 HA -0.00 0.18 0.96 -0.75 4.35 4.73 2kboA9 LEU 44 HB2 -0.00 0.07 0.02 -0.04 1.64 1.69 2kboA9 LEU 44 HB3 0.03 0.03 -0.05 -0.04 1.64 1.60 2kboA9 LEU 44 HG 0.03 -0.04 0.22 -0.04 1.64 1.82 2kboA9 LEU 44 HD13 0.02 0.00 0.02 -0.04 0.93 0.94 2kboA9 LEU 44 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 2kboA9 LEU 45 H -0.06 0.14 0.06 -0.55 8.37 7.97 2kboA9 LEU 45 HA -0.05 0.08 0.55 -0.75 4.35 4.18 2kboA9 LEU 45 HB2 -0.11 0.14 0.06 -0.04 1.64 1.70 2kboA9 LEU 45 HB3 -0.09 -0.05 0.15 -0.04 1.64 1.61 2kboA9 LEU 45 HG -0.11 -0.08 0.02 -0.04 1.64 1.43 2kboA9 LEU 45 HD13 -0.26 0.01 0.06 -0.04 0.93 0.70 2kboA9 LEU 45 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.70 2kboA9 ASN 46 H -0.05 0.07 0.13 -0.55 8.53 8.14 2kboA9 ASN 46 HA -0.04 0.00 0.34 -0.75 4.76 4.31 2kboA9 ASN 46 HB2 -0.04 -0.03 0.16 -0.04 2.88 2.93 2kboA9 ASN 46 HB3 -0.04 0.09 0.00 -0.04 2.79 2.81 2kboA9 ASN 46 HD21 -0.03 0.03 0.05 -0.04 7.03 7.04 2kboA9 ASN 46 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.71 2kboA9 GLN 47 H -0.04 0.09 0.11 -0.55 8.47 8.08 2kboA9 GLN 47 HA -0.05 0.09 0.60 -0.75 4.36 4.25 2kboA9 GLN 47 HB2 -0.05 -0.02 0.22 -0.04 2.15 2.26 2kboA9 GLN 47 HB3 -0.05 0.01 0.16 -0.04 2.02 2.10 2kboA9 GLN 47 HG2 -0.04 -0.03 -0.02 -0.04 2.40 2.27 2kboA9 GLN 47 HG3 -0.04 0.22 -0.01 -0.04 2.39 2.52 2kboA9 GLN 47 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 2kboA9 GLN 47 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.56 2kboA9 ARG 48 H -0.05 0.39 -0.36 -0.55 8.46 7.89 2kboA9 ARG 48 HA -0.05 0.14 0.47 -0.75 4.34 4.14 2kboA9 ARG 48 HB2 -0.04 -0.02 0.10 -0.04 1.90 1.90 2kboA9 ARG 48 HB3 -0.06 0.33 0.17 -0.04 1.80 2.19 2kboA9 ARG 48 HG2 -0.05 -0.09 -0.52 -0.04 1.67 0.98 2kboA9 ARG 48 HG3 -0.04 -0.03 -0.07 -0.04 1.67 1.49 2kboA9 ARG 48 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 2kboA9 ARG 48 HD3 -0.05 0.06 -0.07 -0.04 3.22 3.11 2kboA9 ARG 49 H -0.04 0.17 0.10 -0.55 8.46 8.14 2kboA9 ARG 49 HA -0.00 0.18 0.84 -0.75 4.34 4.60 2kboA9 ARG 49 HB2 -0.04 -0.03 -0.04 -0.04 1.90 1.75 2kboA9 ARG 49 HB3 -0.02 0.23 0.14 -0.04 1.80 2.11 2kboA9 ARG 49 HG2 0.07 0.03 0.14 -0.04 1.67 1.88 2kboA9 ARG 49 HG3 0.05 -0.17 0.23 -0.04 1.67 1.74 2kboA9 ARG 49 HD2 0.01 -0.04 0.08 -0.04 3.22 3.23 2kboA9 ARG 49 HD3 -0.01 0.22 0.08 -0.04 3.22 3.47 2kboA9 GLY 50 H 0.06 0.17 0.19 -0.55 8.43 8.31 2kboA9 GLY 50 HA2 -0.05 0.12 0.80 -0.51 4.01 4.37 2kboA9 GLY 50 HA3 -0.05 0.05 0.37 -0.51 4.01 3.87 2kboA9 PHE 51 H 0.01 0.37 0.24 -0.55 8.34 8.40 2kboA9 PHE 51 HA 0.01 0.02 0.50 -0.75 4.62 4.39 2kboA9 PHE 51 HB2 0.13 -0.07 -0.45 -0.04 3.15 2.71 2kboA9 PHE 51 HB3 0.03 -0.03 -0.54 -0.04 3.06 2.47 2kboA9 PHE 51 HD2 0.04 0.04 -0.04 -0.04 7.28 7.28 2kboA9 PHE 51 HE2 -0.21 0.03 -0.07 -0.04 7.38 7.09 2kboA9 PHE 51 HZ -0.23 0.04 -0.10 -0.04 7.32 6.99 2kboA9 LEU 52 H -0.78 0.21 0.01 -0.55 8.37 7.27 2kboA9 LEU 52 HA -0.11 -0.25 0.68 -0.75 4.35 3.92 2kboA9 LEU 52 HB2 -0.13 0.01 0.08 -0.04 1.64 1.56 2kboA9 LEU 52 HB3 -0.25 0.13 0.15 -0.04 1.64 1.63 2kboA9 LEU 52 HG -0.19 -0.10 -0.50 -0.04 1.64 0.81 2kboA9 LEU 52 HD13 -0.21 0.00 0.10 -0.04 0.93 0.78 2kboA9 LEU 52 HD23 -0.16 0.02 -0.03 -0.04 0.89 0.68 2kboA9 CYS 53 H -0.13 0.05 0.11 -0.55 8.50 7.98 2kboA9 CYS 53 HA -0.13 0.13 0.68 -0.75 4.58 4.50 2kboA9 CYS 53 HB2 -0.30 -0.08 0.02 -0.04 2.97 2.57 2kboA9 CYS 53 HB3 -0.15 0.11 0.01 -0.04 2.97 2.90 2kboA9 ASN 54 H -0.03 0.16 0.11 -0.55 8.53 8.21 2kboA9 ASN 54 HA 0.03 0.11 0.70 -0.75 4.76 4.84 2kboA9 ASN 54 HB2 -0.03 -0.02 0.16 -0.04 2.88 2.95 2kboA9 ASN 54 HB3 -0.01 0.00 0.07 -0.04 2.79 2.81 2kboA9 ASN 54 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.95 2kboA9 ASN 54 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 2kboA9 GLN 55 H 0.01 0.10 0.16 -0.55 8.47 8.19 2kboA9 GLN 55 HA 0.03 0.10 0.58 -0.75 4.36 4.32 2kboA9 GLN 55 HB2 0.02 0.04 0.12 -0.04 2.15 2.28 2kboA9 GLN 55 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 2kboA9 GLN 55 HG2 0.05 0.06 0.05 -0.04 2.40 2.52 2kboA9 GLN 55 HG3 0.04 -0.03 0.09 -0.04 2.39 2.44 2kboA9 GLN 55 HE21 0.05 0.02 0.18 -0.04 6.97 7.18 2kboA9 GLN 55 HE22 0.07 0.08 0.06 -0.04 7.69 7.86 2kboA9 ALA 56 H 0.04 0.18 0.22 -0.55 8.40 8.29 2kboA9 ALA 56 HA 0.02 0.16 0.61 -0.75 4.34 4.38 2kboA9 ALA 56 HB3 0.01 0.04 -0.13 -0.04 1.41 1.29 2kboA9 PRO 57 HA 0.06 -0.02 0.44 -0.51 4.44 4.41 2kboA9 PRO 57 HB2 0.04 0.07 0.19 -0.04 2.28 2.54 2kboA9 PRO 57 HB3 0.03 0.01 0.12 -0.04 2.02 2.15 2kboA9 PRO 57 HG2 0.04 0.08 0.12 -0.04 2.03 2.22 2kboA9 PRO 57 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 2kboA9 PRO 57 HD2 0.03 0.15 0.17 -0.04 3.68 3.98 2kboA9 PRO 57 HD3 0.03 0.13 0.16 -0.04 3.65 3.93 2kboA9 HIS 58 H 0.15 0.32 0.40 -0.55 8.41 8.73 2kboA9 HIS 58 HA 0.02 0.22 0.73 -0.75 4.63 4.85 2kboA9 HIS 58 HB2 0.02 0.00 -0.07 -0.04 3.26 3.18 2kboA9 HIS 58 HB3 0.06 -0.08 -0.04 -0.04 3.20 3.10 2kboA9 HIS 58 HD2 0.04 -0.04 -0.12 -0.04 6.97 6.81 2kboA9 HIS 58 HE1 -0.03 0.00 0.01 -0.04 7.75 7.68 2kboA9 LYS 59 H 0.07 -0.05 0.05 -0.55 8.42 7.94 2kboA9 LYS 59 HA 0.04 -0.10 0.40 -0.75 4.32 3.91 2kboA9 LYS 59 HB2 -0.03 0.16 -0.14 -0.04 1.87 1.82 2kboA9 LYS 59 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 2kboA9 LYS 59 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 2kboA9 LYS 59 HG3 0.02 -0.07 0.05 -0.04 1.46 1.42 2kboA9 LYS 59 HD2 0.03 -0.04 -0.11 -0.04 1.69 1.53 2kboA9 LYS 59 HD3 0.02 0.00 -0.56 -0.04 1.68 1.11 2kboA9 LYS 59 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.89 2kboA9 LYS 59 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 2kboA9 HIS 60 H 0.11 0.00 0.01 -0.55 8.41 7.99 2kboA9 HIS 60 HA -0.08 0.28 0.76 -0.75 4.63 4.84 2kboA9 HIS 60 HB2 -0.14 0.13 -0.21 -0.04 3.26 3.00 2kboA9 HIS 60 HB3 0.07 -0.09 -0.08 -0.04 3.20 3.05 2kboA9 HIS 60 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.86 2kboA9 HIS 60 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2kboA9 GLY 61 H 0.06 0.05 -0.03 -0.55 8.43 7.97 2kboA9 GLY 61 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 2kboA9 GLY 61 HA3 -0.01 0.11 0.37 -0.51 4.01 3.98 2kboA9 PHE 62 H 0.09 -0.00 -0.10 -0.55 8.34 7.77 2kboA9 PHE 62 HA -0.08 0.18 0.66 -0.75 4.62 4.63 2kboA9 PHE 62 HB2 -0.21 0.23 -0.35 -0.04 3.15 2.78 2kboA9 PHE 62 HB3 -0.04 -0.08 -0.22 -0.04 3.06 2.67 2kboA9 PHE 62 HD2 -0.08 0.12 -0.04 -0.04 7.28 7.24 2kboA9 PHE 62 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.26 2kboA9 PHE 62 HZ -0.13 -0.03 -0.02 -0.04 7.32 7.10 2kboA9 LEU 63 H -1.41 0.19 0.09 -0.55 8.37 6.69 2kboA9 LEU 63 HA -0.12 0.07 0.73 -0.75 4.35 4.27 2kboA9 LEU 63 HB2 -0.54 -0.01 0.11 -0.04 1.64 1.16 2kboA9 LEU 63 HB3 -0.19 0.10 -0.00 -0.04 1.64 1.50 2kboA9 LEU 63 HG -0.22 0.00 -0.01 -0.04 1.64 1.37 2kboA9 LEU 63 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.79 2kboA9 LEU 63 HD23 -0.34 0.02 -0.23 -0.04 0.89 0.29 2kboA9 GLU 64 H -0.01 0.11 0.15 -0.55 8.60 8.30 2kboA9 GLU 64 HA 0.09 0.11 0.44 -0.75 4.29 4.18 2kboA9 GLU 64 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 2kboA9 GLU 64 HB3 0.06 0.04 0.10 -0.04 1.99 2.15 2kboA9 GLU 64 HG2 0.02 0.03 0.13 -0.04 2.34 2.48 2kboA9 GLU 64 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2kboA9 GLY 65 H 0.04 0.12 0.14 -0.55 8.43 8.18 2kboA9 GLY 65 HA2 0.01 0.04 0.26 -0.51 4.01 3.82 2kboA9 GLY 65 HA3 -0.07 0.14 0.61 -0.51 4.01 4.18 2kboA9 ARG 66 H 0.03 0.00 -0.03 -0.55 8.46 7.91 2kboA9 ARG 66 HA -0.05 0.01 0.33 -0.75 4.34 3.88 2kboA9 ARG 66 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 2kboA9 ARG 66 HB3 -0.04 0.03 -0.22 -0.04 1.80 1.54 2kboA9 ARG 66 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.52 2kboA9 ARG 66 HG3 0.14 0.07 -0.06 -0.04 1.67 1.78 2kboA9 ARG 66 HD2 -0.06 -0.03 -0.10 -0.04 3.22 2.99 2kboA9 ARG 66 HD3 -0.18 0.10 -0.20 -0.04 3.22 2.90 2kboA9 HIS 67 H -0.03 0.09 0.21 -0.55 8.41 8.14 2kboA9 HIS 67 HA 0.20 0.20 0.72 -0.75 4.63 4.99 2kboA9 HIS 67 HB2 0.05 -0.06 0.12 -0.04 3.26 3.33 2kboA9 HIS 67 HB3 0.12 -0.01 0.04 -0.04 3.20 3.30 2kboA9 HIS 67 HD2 0.28 0.04 -0.25 -0.04 6.97 6.99 2kboA9 HIS 67 HE1 0.12 -0.05 -0.03 -0.04 7.75 7.75 2kboA9 ALA 68 H 0.01 0.23 0.09 -0.55 8.40 8.18 2kboA9 ALA 68 HA -0.29 0.09 0.24 -0.75 4.34 3.63 2kboA9 ALA 68 HB3 -0.22 0.05 -0.00 -0.04 1.41 1.20 2kboA9 GLU 69 H -0.16 -0.03 -0.70 -0.55 8.60 7.16 2kboA9 GLU 69 HA -0.37 0.10 0.31 -0.75 4.29 3.57 2kboA9 GLU 69 HB2 -0.16 0.09 -0.01 -0.04 2.09 1.97 2kboA9 GLU 69 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 2kboA9 GLU 69 HG2 -0.01 -0.13 -0.11 -0.04 2.34 2.04 2kboA9 GLU 69 HG3 0.02 -0.03 -0.11 -0.04 2.34 2.18 2kboA9 LEU 70 H -0.26 0.06 0.01 -0.55 8.37 7.63 2kboA9 LEU 70 HA -0.46 0.10 0.32 -0.75 4.35 3.56 2kboA9 LEU 70 HB2 -0.17 -0.06 -0.04 -0.04 1.64 1.32 2kboA9 LEU 70 HB3 -0.22 0.09 0.01 -0.04 1.64 1.48 2kboA9 LEU 70 HG -0.11 0.03 0.03 -0.04 1.64 1.55 2kboA9 LEU 70 HD13 -0.21 0.04 -0.05 -0.04 0.93 0.67 2kboA9 LEU 70 HD23 -0.10 0.03 0.16 -0.04 0.89 0.94 2kboA9 CYS 71 H -0.46 0.41 -0.78 -0.55 8.50 7.13 2kboA9 CYS 71 HA -0.30 0.05 0.18 -0.75 4.58 3.76 2kboA9 CYS 71 HB2 -0.33 -0.09 -0.34 -0.04 2.97 2.18 2kboA9 CYS 71 HB3 -0.53 0.15 0.07 -0.04 2.97 2.61 2kboA9 PHE 72 H -0.78 0.49 -0.03 -0.55 8.34 7.47 2kboA9 PHE 72 HA -0.15 0.05 0.44 -0.75 4.62 4.20 2kboA9 PHE 72 HB2 0.06 -0.01 -0.03 -0.04 3.15 3.13 2kboA9 PHE 72 HB3 0.19 0.01 0.02 -0.04 3.06 3.24 2kboA9 PHE 72 HD2 -0.05 -0.01 -0.16 -0.04 7.28 7.01 2kboA9 PHE 72 HE2 -0.09 -0.08 -0.17 -0.04 7.38 7.01 2kboA9 PHE 72 HZ -0.08 -0.11 -0.06 -0.04 7.32 7.04 2kboA9 LEU 73 H -1.02 0.36 -0.30 -0.55 8.37 6.86 2kboA9 LEU 73 HA 0.01 0.02 0.24 -0.75 4.35 3.85 2kboA9 LEU 73 HB2 -0.59 0.16 0.11 -0.04 1.64 1.28 2kboA9 LEU 73 HB3 -0.50 0.18 -0.04 -0.04 1.64 1.24 2kboA9 LEU 73 HG -0.58 0.04 0.01 -0.04 1.64 1.08 2kboA9 LEU 73 HD13 0.10 0.02 -0.06 -0.04 0.93 0.94 2kboA9 LEU 73 HD23 -0.75 -0.02 -0.12 -0.04 0.89 -0.04 2kboA9 ASP 74 H -0.30 0.24 -1.19 -0.55 8.40 6.61 2kboA9 ASP 74 HA -0.19 0.08 0.65 -0.75 4.63 4.41 2kboA9 ASP 74 HB2 -0.29 -0.01 0.01 -0.04 2.71 2.39 2kboA9 ASP 74 HB3 -0.23 0.10 0.04 -0.04 2.70 2.57 2kboA9 VAL 75 H -0.16 0.34 0.16 -0.55 8.24 8.03 2kboA9 VAL 75 HA -0.14 0.07 0.52 -0.75 4.13 3.83 2kboA9 VAL 75 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 2kboA9 VAL 75 HG13 0.21 0.02 -0.04 -0.04 0.97 1.11 2kboA9 VAL 75 HG23 0.37 -0.02 -0.04 -0.04 0.95 1.22 2kboA9 ILE 76 H -0.36 0.39 -0.05 -0.55 8.25 7.68 2kboA9 ILE 76 HA -2.20 -0.04 0.30 -0.75 4.18 1.49 2kboA9 ILE 76 HB -0.62 0.10 -0.06 -0.04 1.89 1.27 2kboA9 ILE 76 HG12 -0.24 0.24 -0.10 -0.04 1.49 1.36 2kboA9 ILE 76 HG13 -0.23 0.01 -0.10 -0.04 1.21 0.86 2kboA9 ILE 76 HG23 -1.46 -0.01 -0.04 -0.04 0.93 -0.62 2kboA9 ILE 76 HD13 -0.14 -0.06 -0.10 -0.04 0.88 0.53 2kboA9 PRO 77 HA -0.19 0.01 0.38 -0.51 4.44 4.13 2kboA9 PRO 77 HB2 -0.06 0.01 0.02 -0.04 2.28 2.22 2kboA9 PRO 77 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.94 2kboA9 PRO 77 HG2 -0.09 0.28 -0.08 -0.04 2.03 2.10 2kboA9 PRO 77 HG3 -0.08 0.02 0.03 -0.04 2.03 1.97 2kboA9 PRO 77 HD2 -0.28 -0.04 -1.04 -0.04 3.68 2.28 2kboA9 PRO 77 HD3 -0.25 0.14 -0.07 -0.04 3.65 3.44 2kboA9 PHE 78 H -0.33 0.69 -0.74 -0.55 8.34 7.41 2kboA9 PHE 78 HA -0.07 0.03 0.51 -0.75 4.62 4.35 2kboA9 PHE 78 HB2 -0.15 0.04 0.27 -0.04 3.15 3.27 2kboA9 PHE 78 HB3 -0.11 -0.05 0.12 -0.04 3.06 2.98 2kboA9 PHE 78 HD2 0.18 0.02 -0.06 -0.04 7.28 7.38 2kboA9 PHE 78 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.35 2kboA9 PHE 78 HZ 0.05 -0.04 -0.01 -0.04 7.32 7.28 2kboA9 TRP 79 H -0.58 0.35 -0.02 -0.55 7.97 7.17 2kboA9 TRP 79 HA -0.01 0.10 0.55 -0.75 4.62 4.51 2kboA9 TRP 79 HB2 0.08 -0.04 -0.05 -0.04 3.23 3.17 2kboA9 TRP 79 HB3 0.07 -0.04 0.04 -0.04 3.23 3.26 2kboA9 TRP 79 HD1 0.33 0.01 -0.20 -0.04 7.22 7.32 2kboA9 TRP 79 HE1 0.20 -0.05 -0.13 -0.04 10.20 10.17 2kboA9 TRP 79 HE3 0.15 -0.02 0.00 -0.04 7.59 7.68 2kboA9 TRP 79 HZ2 0.11 -0.07 -0.18 -0.04 7.44 7.26 2kboA9 TRP 79 HZ3 0.29 0.04 0.03 -0.04 7.13 7.45 2kboA9 TRP 79 HH2 0.10 -0.00 -0.17 -0.04 7.19 7.07 2kboA9 LYS 80 H -0.02 0.14 -0.30 -0.55 8.42 7.68 2kboA9 LYS 80 HA 0.02 -0.01 0.26 -0.75 4.32 3.84 2kboA9 LYS 80 HB2 0.03 0.03 0.22 -0.04 1.87 2.10 2kboA9 LYS 80 HB3 0.01 -0.05 0.09 -0.04 1.79 1.79 2kboA9 LYS 80 HG2 -0.05 0.24 -0.43 -0.04 1.46 1.17 2kboA9 LYS 80 HG3 -0.03 0.09 -0.77 -0.04 1.46 0.71 2kboA9 LYS 80 HD2 -0.04 -0.09 -0.04 -0.04 1.69 1.49 2kboA9 LYS 80 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 2kboA9 LYS 80 HE2 -0.18 0.02 -0.01 -0.04 2.99 2.78 2kboA9 LYS 80 HE3 -0.09 -0.12 0.01 -0.04 2.99 2.74 2kboA9 LEU 81 H 0.22 0.04 -0.12 -0.55 8.37 7.96 2kboA9 LEU 81 HA 0.18 0.08 0.32 -0.75 4.35 4.18 2kboA9 LEU 81 HB2 0.32 0.23 0.10 -0.04 1.64 2.25 2kboA9 LEU 81 HB3 0.26 -0.09 0.18 -0.04 1.64 1.95 2kboA9 LEU 81 HG 0.49 -0.00 -0.07 -0.04 1.64 2.02 2kboA9 LEU 81 HD13 0.39 0.02 -0.00 -0.04 0.93 1.29 2kboA9 LEU 81 HD23 0.56 -0.01 0.05 -0.04 0.89 1.45 2kboA9 ASP 82 H 0.19 0.06 0.10 -0.55 8.40 8.20 2kboA9 ASP 82 HA 0.09 0.28 0.80 -0.75 4.63 5.04 2kboA9 ASP 82 HB2 0.11 -0.01 0.07 -0.04 2.71 2.84 2kboA9 ASP 82 HB3 0.07 -0.29 0.21 -0.04 2.70 2.65 2kboA9 LEU 83 H 0.05 0.07 0.17 -0.55 8.37 8.11 2kboA9 LEU 83 HA 0.01 0.28 0.74 -0.75 4.35 4.63 2kboA9 LEU 83 HB2 0.00 0.01 0.11 -0.04 1.64 1.71 2kboA9 LEU 83 HB3 -0.01 -0.07 0.14 -0.04 1.64 1.66 2kboA9 LEU 83 HG -0.05 -0.02 0.00 -0.04 1.64 1.53 2kboA9 LEU 83 HD13 -0.15 0.02 -0.13 -0.04 0.93 0.63 2kboA9 LEU 83 HD23 -0.09 0.02 0.00 -0.04 0.89 0.78 2kboA9 ASP 84 H 0.02 0.01 0.14 -0.55 8.40 8.02 2kboA9 ASP 84 HA 0.01 0.11 0.33 -0.75 4.63 4.32 2kboA9 ASP 84 HB2 0.00 -0.01 0.15 -0.04 2.71 2.82 2kboA9 ASP 84 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 2kboA9 GLN 85 H 0.09 -0.18 -1.28 -0.55 8.47 6.56 2kboA9 GLN 85 HA 0.06 0.08 0.59 -0.75 4.36 4.34 2kboA9 GLN 85 HB2 0.21 0.11 0.02 -0.04 2.15 2.45 2kboA9 GLN 85 HB3 0.18 0.24 0.30 -0.04 2.02 2.70 2kboA9 GLN 85 HG2 0.14 -0.10 -0.34 -0.04 2.40 2.06 2kboA9 GLN 85 HG3 0.19 -0.07 0.06 -0.04 2.39 2.53 2kboA9 GLN 85 HE21 0.21 0.08 0.00 -0.04 6.97 7.22 2kboA9 GLN 85 HE22 0.13 0.03 -0.04 -0.04 7.69 7.77 2kboA9 ASP 86 H 0.03 0.30 0.25 -0.55 8.40 8.44 2kboA9 ASP 86 HA -0.99 0.23 0.68 -0.75 4.63 3.79 2kboA9 ASP 86 HB2 -0.08 -0.01 -0.17 -0.04 2.71 2.41 2kboA9 ASP 86 HB3 -0.25 -0.03 0.00 -0.04 2.70 2.38 2kboA9 TYR 87 H -0.74 0.42 0.24 -0.55 8.29 7.66 2kboA9 TYR 87 HA 0.21 0.07 1.05 -0.75 4.56 5.13 2kboA9 TYR 87 HB2 0.08 -0.07 0.03 -0.04 3.06 3.06 2kboA9 TYR 87 HB3 0.42 -0.01 0.07 -0.04 2.98 3.42 2kboA9 TYR 87 HD2 0.15 -0.01 -0.07 -0.04 7.15 7.19 2kboA9 TYR 87 HE2 0.17 0.01 -0.15 -0.04 6.85 6.83 2kboA9 ARG 88 H 0.16 0.59 0.19 -0.55 8.46 8.85 2kboA9 ARG 88 HA -0.01 0.23 1.05 -0.75 4.34 4.86 2kboA9 ARG 88 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 2kboA9 ARG 88 HB3 -0.06 0.03 0.08 -0.04 1.80 1.81 2kboA9 ARG 88 HG2 -0.04 0.08 -0.03 -0.04 1.67 1.64 2kboA9 ARG 88 HG3 0.02 -0.08 -0.29 -0.04 1.67 1.28 2kboA9 ARG 88 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.08 2kboA9 ARG 88 HD3 0.04 -0.05 -0.10 -0.04 3.22 3.07 2kboA9 VAL 89 H -0.05 0.35 0.17 -0.55 8.24 8.16 2kboA9 VAL 89 HA -0.08 -0.05 0.86 -0.75 4.13 4.10 2kboA9 VAL 89 HB -0.59 -0.05 -0.02 -0.04 2.12 1.42 2kboA9 VAL 89 HG13 -0.27 -0.03 -0.01 -0.04 0.97 0.62 2kboA9 VAL 89 HG23 0.02 0.02 -0.11 -0.04 0.95 0.85 2kboA9 THR 90 H -0.25 0.38 0.41 -0.55 8.28 8.28 2kboA9 THR 90 HA -0.36 0.10 0.94 -0.75 4.39 4.32 2kboA9 THR 90 HB -0.21 0.09 0.10 -0.04 4.32 4.27 2kboA9 THR 90 HG23 -0.61 -0.02 -0.14 -0.04 1.22 0.41 2kboA9 CYS 91 H -0.41 0.53 0.23 -0.55 8.50 8.31 2kboA9 CYS 91 HA -0.14 0.09 1.04 -0.75 4.58 4.81 2kboA9 CYS 91 HB2 0.06 -0.00 -0.11 -0.04 2.97 2.88 2kboA9 CYS 91 HB3 -0.13 -0.07 0.03 -0.04 2.97 2.75 2kboA9 PHE 92 H -0.01 0.61 0.24 -0.55 8.34 8.64 2kboA9 PHE 92 HA -0.01 0.22 1.04 -0.75 4.62 5.12 2kboA9 PHE 92 HB2 -0.15 -0.07 0.02 -0.04 3.15 2.91 2kboA9 PHE 92 HB3 -0.12 0.02 0.02 -0.04 3.06 2.94 2kboA9 PHE 92 HD2 -0.04 -0.04 -0.13 -0.04 7.28 7.03 2kboA9 PHE 92 HE2 -0.58 -0.01 -0.12 -0.04 7.38 6.64 2kboA9 PHE 92 HZ -0.37 0.02 -0.11 -0.04 7.32 6.82 2kboA9 THR 93 H -0.02 0.74 0.32 -0.55 8.28 8.78 2kboA9 THR 93 HA -0.02 0.14 0.81 -0.75 4.39 4.57 2kboA9 THR 93 HB -0.64 0.15 0.07 -0.04 4.32 3.86 2kboA9 THR 93 HG23 -0.23 -0.05 0.19 -0.04 1.22 1.09 2kboA9 SER 94 H 0.14 0.19 0.23 -0.55 8.46 8.47 2kboA9 SER 94 HA 0.12 0.09 0.75 -0.75 4.49 4.70 2kboA9 SER 94 HB2 0.29 0.01 0.15 -0.04 3.95 4.36 2kboA9 SER 94 HB3 0.22 0.03 0.10 -0.04 3.93 4.24 2kboA9 TRP 95 H -0.29 0.06 0.03 -0.55 7.97 7.21 2kboA9 TRP 95 HA 0.06 0.27 1.00 -0.75 4.62 5.20 2kboA9 TRP 95 HB2 0.02 0.02 0.10 -0.04 3.23 3.33 2kboA9 TRP 95 HB3 0.06 0.16 0.15 -0.04 3.23 3.56 2kboA9 TRP 95 HD1 0.07 -0.06 0.12 -0.04 7.22 7.31 2kboA9 TRP 95 HE1 0.06 0.06 0.06 -0.04 10.20 10.34 2kboA9 TRP 95 HE3 -0.09 0.30 -0.02 -0.04 7.59 7.74 2kboA9 TRP 95 HZ2 -0.04 0.00 0.00 -0.04 7.44 7.37 2kboA9 TRP 95 HZ3 -0.68 -0.10 -0.05 -0.04 7.13 6.27 2kboA9 TRP 95 HH2 -0.70 -0.10 0.03 -0.04 7.19 6.37 2kboA9 SER 96 H 0.21 0.08 0.02 -0.55 8.46 8.22 2kboA9 SER 96 HA -0.06 0.10 0.34 -0.75 4.49 4.11 2kboA9 SER 96 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2kboA9 SER 96 HB3 0.05 -0.04 -0.02 -0.04 3.93 3.88 2kboA9 PRO 97 HA 0.08 0.09 0.36 -0.51 4.44 4.45 2kboA9 PRO 97 HB2 0.05 -0.23 0.09 -0.04 2.28 2.15 2kboA9 PRO 97 HB3 0.01 0.06 -0.00 -0.04 2.02 2.04 2kboA9 PRO 97 HG2 0.05 0.00 -0.11 -0.04 2.03 1.93 2kboA9 PRO 97 HG3 0.02 0.14 -0.04 -0.04 2.03 2.10 2kboA9 PRO 97 HD2 0.04 0.09 -0.00 -0.04 3.68 3.77 2kboA9 PRO 97 HD3 -0.01 0.17 0.05 -0.04 3.65 3.82 2kboA9 CYS 98 H 0.08 0.15 0.01 -0.55 8.50 8.20 2kboA9 CYS 98 HA 0.20 0.24 0.57 -0.75 4.58 4.83 2kboA9 CYS 98 HB2 0.06 -0.17 -0.06 -0.04 2.97 2.76 2kboA9 CYS 98 HB3 0.38 -0.03 0.12 -0.04 2.97 3.40 2kboA9 PHE 99 H 0.51 0.21 0.13 -0.55 8.34 8.63 2kboA9 PHE 99 HA 0.04 0.21 0.52 -0.75 4.62 4.64 2kboA9 PHE 99 HB2 0.03 0.11 0.08 -0.04 3.15 3.32 2kboA9 PHE 99 HB3 0.04 -0.02 0.20 -0.04 3.06 3.24 2kboA9 PHE 99 HD2 0.04 0.06 0.03 -0.04 7.28 7.37 2kboA9 PHE 99 HE2 0.03 0.11 0.03 -0.04 7.38 7.51 2kboA9 PHE 99 HZ 0.00 0.12 0.03 -0.04 7.32 7.43 2kboA9 SER 100 H -2.86 0.07 -0.06 -0.55 8.46 5.07 2kboA9 SER 100 HA -0.25 0.24 0.85 -0.75 4.49 4.58 2kboA9 SER 100 HB2 -1.27 -0.05 0.15 -0.04 3.95 2.73 2kboA9 SER 100 HB3 -0.31 0.09 -0.01 -0.04 3.93 3.66 2kboA9 CYS 101 H -0.67 0.11 0.02 -0.55 8.50 7.42 2kboA9 CYS 101 HA -0.18 0.12 0.29 -0.75 4.58 4.06 2kboA9 CYS 101 HB2 -0.14 0.09 0.11 -0.04 2.97 2.99 2kboA9 CYS 101 HB3 -0.12 -0.02 0.09 -0.04 2.97 2.88 2kboA9 ALA 102 H -0.15 0.10 -1.17 -0.55 8.40 6.63 2kboA9 ALA 102 HA -0.01 0.02 0.43 -0.75 4.34 4.03 2kboA9 ALA 102 HB3 0.00 -0.02 -0.10 -0.04 1.41 1.25 2kboA9 GLN 103 H -0.08 0.24 0.06 -0.55 8.47 8.14 2kboA9 GLN 103 HA 0.01 0.03 0.36 -0.75 4.36 4.00 2kboA9 GLN 103 HB2 -0.06 0.02 0.27 -0.04 2.15 2.34 2kboA9 GLN 103 HB3 -0.00 0.04 0.00 -0.04 2.02 2.01 2kboA9 GLN 103 HG2 0.01 0.04 0.08 -0.04 2.40 2.49 2kboA9 GLN 103 HG3 -0.02 0.03 0.29 -0.04 2.39 2.65 2kboA9 GLN 103 HE21 0.01 0.09 0.12 -0.04 6.97 7.15 2kboA9 GLN 103 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 2kboA9 GLU 104 H -0.06 0.27 -0.25 -0.55 8.60 8.02 2kboA9 GLU 104 HA 0.06 0.03 0.25 -0.75 4.29 3.89 2kboA9 GLU 104 HB2 -0.09 0.02 0.02 -0.04 2.09 2.00 2kboA9 GLU 104 HB3 -0.09 0.05 -0.05 -0.04 1.99 1.87 2kboA9 GLU 104 HG2 -0.06 -0.05 -0.05 -0.04 2.34 2.14 2kboA9 GLU 104 HG3 -0.09 -0.03 -0.04 -0.04 2.34 2.14 2kboA9 MET 105 H -0.05 0.27 -0.31 -0.55 8.47 7.83 2kboA9 MET 105 HA -0.06 0.03 0.30 -0.75 4.52 4.03 2kboA9 MET 105 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 2kboA9 MET 105 HB3 0.02 0.01 0.14 -0.04 2.03 2.15 2kboA9 MET 105 HG2 -0.09 0.05 -0.15 -0.04 2.63 2.39 2kboA9 MET 105 HG3 -0.07 -0.19 -0.15 -0.04 2.56 2.10 2kboA9 MET 105 HE3 0.10 -0.03 -0.08 -0.04 2.10 2.05 2kboA9 ALA 106 H 0.04 0.60 0.10 -0.55 8.40 8.59 2kboA9 ALA 106 HA 0.07 -0.02 0.30 -0.75 4.34 3.93 2kboA9 ALA 106 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.35 2kboA9 LYS 107 H 0.10 0.75 -0.31 -0.55 8.42 8.41 2kboA9 LYS 107 HA 0.05 -0.05 0.37 -0.75 4.32 3.93 2kboA9 LYS 107 HB2 0.25 0.28 0.23 -0.04 1.87 2.59 2kboA9 LYS 107 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 2kboA9 LYS 107 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.41 2kboA9 LYS 107 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 2kboA9 LYS 107 HD2 0.04 -0.11 -0.18 -0.04 1.69 1.40 2kboA9 LYS 107 HD3 0.09 0.20 -0.45 -0.04 1.68 1.48 2kboA9 LYS 107 HE2 0.10 -0.12 -0.05 -0.04 2.99 2.88 2kboA9 LYS 107 HE3 0.18 0.09 0.01 -0.04 2.99 3.23 2kboA9 PHE 108 H 0.52 0.39 0.11 -0.55 8.34 8.80 2kboA9 PHE 108 HA 0.02 -0.05 0.31 -0.75 4.62 4.15 2kboA9 PHE 108 HB2 0.02 0.17 0.17 -0.04 3.15 3.47 2kboA9 PHE 108 HB3 0.03 -0.03 -0.02 -0.04 3.06 3.01 2kboA9 PHE 108 HD2 -0.01 0.15 0.10 -0.04 7.28 7.49 2kboA9 PHE 108 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.31 2kboA9 PHE 108 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 2kboA9 ILE 109 H 0.17 0.29 -1.09 -0.55 8.25 7.07 2kboA9 ILE 109 HA 0.12 0.15 0.47 -0.75 4.18 4.17 2kboA9 ILE 109 HB 0.10 0.01 0.05 -0.04 1.89 2.00 2kboA9 ILE 109 HG12 0.11 -0.13 -0.25 -0.04 1.49 1.17 2kboA9 ILE 109 HG13 0.11 0.08 -0.20 -0.04 1.21 1.15 2kboA9 ILE 109 HG23 0.06 -0.02 -0.33 -0.04 0.93 0.59 2kboA9 ILE 109 HD13 0.20 0.09 -0.41 -0.04 0.88 0.72 2kboA9 SER 110 H 0.06 0.71 0.27 -0.55 8.46 8.96 2kboA9 SER 110 HA 0.03 0.12 0.40 -0.75 4.49 4.29 2kboA9 SER 110 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 2kboA9 SER 110 HB3 0.04 0.01 0.06 -0.04 3.93 3.99 2kboA9 LYS 111 H 0.02 0.91 -0.22 -0.55 8.42 8.58 2kboA9 LYS 111 HA -0.01 -0.04 0.46 -0.75 4.32 3.98 2kboA9 LYS 111 HB2 -0.08 0.12 -0.19 -0.04 1.87 1.68 2kboA9 LYS 111 HB3 -0.07 -0.09 -0.05 -0.04 1.79 1.53 2kboA9 LYS 111 HG2 -0.02 -0.09 -0.08 -0.04 1.46 1.23 2kboA9 LYS 111 HG3 -0.07 -0.08 -0.08 -0.04 1.46 1.18 2kboA9 LYS 111 HD2 -0.00 -0.01 -0.21 -0.04 1.69 1.42 2kboA9 LYS 111 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.50 2kboA9 LYS 111 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2kboA9 LYS 111 HE3 -0.03 0.03 0.03 -0.04 2.99 2.97 2kboA9 ASN 112 H 0.04 0.35 -0.50 -0.55 8.53 7.86 2kboA9 ASN 112 HA 0.04 0.04 0.83 -0.75 4.76 4.92 2kboA9 ASN 112 HB2 0.00 -0.06 -0.15 -0.04 2.88 2.63 2kboA9 ASN 112 HB3 0.10 0.13 0.27 -0.04 2.79 3.25 2kboA9 ASN 112 HD21 0.02 0.16 0.19 -0.04 7.03 7.36 2kboA9 ASN 112 HD22 0.01 -0.04 0.06 -0.04 7.74 7.72 2kboA9 LYS 113 H 0.06 0.16 0.05 -0.55 8.42 8.14 2kboA9 LYS 113 HA 0.07 0.15 0.43 -0.75 4.32 4.21 2kboA9 LYS 113 HB2 0.05 -0.06 -0.00 -0.04 1.87 1.82 2kboA9 LYS 113 HB3 0.04 0.03 0.17 -0.04 1.79 1.99 2kboA9 LYS 113 HG2 0.04 -0.06 0.12 -0.04 1.46 1.51 2kboA9 LYS 113 HG3 0.03 -0.06 0.07 -0.04 1.46 1.47 2kboA9 LYS 113 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 2kboA9 LYS 113 HD3 0.04 0.17 -0.02 -0.04 1.68 1.83 2kboA9 LYS 113 HE2 0.02 -0.06 0.09 -0.04 2.99 2.99 2kboA9 LYS 113 HE3 0.02 0.03 0.18 -0.04 2.99 3.19 2kboA9 HIS 114 H 0.18 -0.04 -0.80 -0.55 8.41 7.20 2kboA9 HIS 114 HA -0.00 -0.01 0.29 -0.75 4.63 4.16 2kboA9 HIS 114 HB2 0.05 -0.06 0.07 -0.04 3.26 3.28 2kboA9 HIS 114 HB3 0.17 0.05 -0.03 -0.04 3.20 3.35 2kboA9 HIS 114 HD2 -0.06 -0.05 0.07 -0.04 6.97 6.88 2kboA9 HIS 114 HE1 -0.25 -0.01 -0.01 -0.04 7.75 7.43 2kboA9 VAL 115 H 0.13 0.17 -1.19 -0.55 8.24 6.80 2kboA9 VAL 115 HA 0.19 0.10 0.96 -0.75 4.13 4.63 2kboA9 VAL 115 HB 0.17 0.23 0.03 -0.04 2.12 2.51 2kboA9 VAL 115 HG13 0.10 -0.07 -0.28 -0.04 0.97 0.68 2kboA9 VAL 115 HG23 0.23 -0.03 -0.10 -0.04 0.95 1.01 2kboA9 SER 116 H 0.04 0.18 0.19 -0.55 8.46 8.33 2kboA9 SER 116 HA -0.02 0.25 0.95 -0.75 4.49 4.91 2kboA9 SER 116 HB2 -0.04 0.02 0.27 -0.04 3.95 4.16 2kboA9 SER 116 HB3 -0.06 -0.03 0.07 -0.04 3.93 3.88 2kboA9 LEU 117 H -0.06 0.29 0.13 -0.55 8.37 8.19 2kboA9 LEU 117 HA -0.33 0.14 0.75 -0.75 4.35 4.15 2kboA9 LEU 117 HB2 -0.06 -0.06 0.06 -0.04 1.64 1.55 2kboA9 LEU 117 HB3 -0.24 -0.07 -0.12 -0.04 1.64 1.16 2kboA9 LEU 117 HG 0.17 -0.06 -0.12 -0.04 1.64 1.59 2kboA9 LEU 117 HD13 -0.47 -0.02 -0.34 -0.04 0.93 0.06 2kboA9 LEU 117 HD23 0.07 0.02 -0.18 -0.04 0.89 0.75 2kboA9 CYS 118 H -0.28 0.27 0.09 -0.55 8.50 8.03 2kboA9 CYS 118 HA -0.10 0.35 1.06 -0.75 4.58 5.13 2kboA9 CYS 118 HB2 -0.21 0.11 0.27 -0.04 2.97 3.11 2kboA9 CYS 118 HB3 -0.15 -0.04 0.09 -0.04 2.97 2.83 2kboA9 ILE 119 H -0.08 0.61 0.10 -0.55 8.25 8.33 2kboA9 ILE 119 HA -0.17 0.01 0.73 -0.75 4.18 3.99 2kboA9 ILE 119 HB -0.06 -0.05 0.05 -0.04 1.89 1.78 2kboA9 ILE 119 HG12 -0.08 -0.06 -0.25 -0.04 1.49 1.05 2kboA9 ILE 119 HG13 -0.05 0.15 -0.25 -0.04 1.21 1.02 2kboA9 ILE 119 HG23 -0.11 -0.01 -0.22 -0.04 0.93 0.55 2kboA9 ILE 119 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2kboA9 PHE 120 H -0.13 0.52 0.26 -0.55 8.34 8.44 2kboA9 PHE 120 HA -0.13 0.15 0.93 -0.75 4.62 4.83 2kboA9 PHE 120 HB2 -0.57 0.25 0.29 -0.04 3.15 3.08 2kboA9 PHE 120 HB3 0.09 -0.08 0.19 -0.04 3.06 3.22 2kboA9 PHE 120 HD2 0.01 0.01 -0.21 -0.04 7.28 7.05 2kboA9 PHE 120 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.25 2kboA9 PHE 120 HZ -0.11 -0.04 -0.07 -0.04 7.32 7.05 2kboA9 THR 121 H -0.18 0.61 0.24 -0.55 8.28 8.39 2kboA9 THR 121 HA -0.05 0.44 0.82 -0.75 4.39 4.84 2kboA9 THR 121 HB -0.08 0.06 -0.60 -0.04 4.32 3.66 2kboA9 THR 121 HG23 -0.09 0.02 -0.25 -0.04 1.22 0.86 2kboA9 ALA 122 H 0.05 0.19 0.05 -0.55 8.40 8.15 2kboA9 ALA 122 HA 0.02 0.10 1.04 -0.75 4.34 4.74 2kboA9 ALA 122 HB3 0.13 0.00 0.13 -0.04 1.41 1.63 2kboA9 ARG 123 H 0.20 0.78 0.40 -0.55 8.46 9.29 2kboA9 ARG 123 HA 0.18 0.05 0.70 -0.75 4.34 4.51 2kboA9 ARG 123 HB2 0.53 -0.03 -0.00 -0.04 1.90 2.36 2kboA9 ARG 123 HB3 0.41 0.06 -0.16 -0.04 1.80 2.07 2kboA9 ARG 123 HG2 0.34 -0.03 0.01 -0.04 1.67 1.95 2kboA9 ARG 123 HG3 0.32 0.05 0.07 -0.04 1.67 2.08 2kboA9 ARG 123 HD2 0.26 0.01 -0.03 -0.04 3.22 3.42 2kboA9 ARG 123 HD3 0.32 -0.01 -0.06 -0.04 3.22 3.43 2kboA9 ILE 124 H 0.04 0.22 0.11 -0.55 8.25 8.08 2kboA9 ILE 124 HA 0.20 0.19 0.91 -0.75 4.18 4.73 2kboA9 ILE 124 HB 0.08 -0.01 -0.01 -0.04 1.89 1.91 2kboA9 ILE 124 HG12 -0.05 -0.03 0.17 -0.04 1.49 1.54 2kboA9 ILE 124 HG13 -0.07 0.01 0.07 -0.04 1.21 1.18 2kboA9 ILE 124 HG23 0.16 0.10 -0.08 -0.04 0.93 1.08 2kboA9 ILE 124 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2kboA9 TYR 125 H 0.24 0.27 0.08 -0.55 8.29 8.33 2kboA9 TYR 125 HA 0.03 0.15 0.94 -0.75 4.56 4.92 2kboA9 TYR 125 HB2 0.03 0.00 0.12 -0.04 3.06 3.17 2kboA9 TYR 125 HB3 0.01 0.07 0.03 -0.04 2.98 3.05 2kboA9 TYR 125 HD2 0.03 -0.03 -0.18 -0.04 7.15 6.93 2kboA9 TYR 125 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 2kboA9 ASP 126 H 0.03 0.14 0.05 -0.55 8.40 8.07 2kboA9 ASP 126 HA 0.05 0.30 0.83 -0.75 4.63 5.06 2kboA9 ASP 126 HB2 0.05 0.06 -0.12 -0.04 2.71 2.65 2kboA9 ASP 126 HB3 0.03 -0.18 0.18 -0.04 2.70 2.69 2kboA9 ASP 127 H 0.01 0.09 0.14 -0.55 8.40 8.10 2kboA9 ASP 127 HA 0.02 0.29 0.76 -0.75 4.63 4.94 2kboA9 ASP 127 HB2 -0.00 0.08 0.17 -0.04 2.71 2.91 2kboA9 ASP 127 HB3 -0.00 0.07 0.06 -0.04 2.70 2.78 2kboA9 GLN 128 H 0.01 -0.03 -0.35 -0.55 8.47 7.55 2kboA9 GLN 128 HA -0.00 0.02 0.28 -0.75 4.36 3.91 2kboA9 GLN 128 HB2 0.00 0.20 -0.23 -0.04 2.15 2.08 2kboA9 GLN 128 HB3 -0.00 0.04 0.20 -0.04 2.02 2.22 2kboA9 GLN 128 HG2 -0.01 -0.09 -0.07 -0.04 2.40 2.19 2kboA9 GLN 128 HG3 0.00 0.05 -0.09 -0.04 2.39 2.31 2kboA9 GLN 128 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2kboA9 GLN 128 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.66 2kboA9 GLY 129 H 0.00 -0.14 -0.18 -0.55 8.43 7.57 2kboA9 GLY 129 HA2 -0.01 0.23 0.38 -0.51 4.01 4.10 2kboA9 GLY 129 HA3 -0.02 -0.07 0.30 -0.51 4.01 3.72 2kboA9 ARG 130 H -0.01 0.20 0.16 -0.55 8.46 8.25 2kboA9 ARG 130 HA 0.02 0.25 0.44 -0.75 4.34 4.30 2kboA9 ARG 130 HB2 0.01 -0.04 0.11 -0.04 1.90 1.93 2kboA9 ARG 130 HB3 0.02 0.04 0.16 -0.04 1.80 1.98 2kboA9 ARG 130 HG2 0.00 0.01 0.06 -0.04 1.67 1.71 2kboA9 ARG 130 HG3 0.00 0.01 0.06 -0.04 1.67 1.71 2kboA9 ARG 130 HD2 0.01 0.03 0.06 -0.04 3.22 3.28 2kboA9 ARG 130 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 2kboA9 CYS 131 H 0.04 -0.00 -1.08 -0.55 8.50 6.91 2kboA9 CYS 131 HA 0.20 -0.03 0.34 -0.75 4.58 4.33 2kboA9 CYS 131 HB2 0.10 0.17 -0.11 -0.04 2.97 3.09 2kboA9 CYS 131 HB3 0.23 -0.18 0.06 -0.04 2.97 3.03 2kboA9 GLN 132 H 0.05 0.14 -1.03 -0.55 8.47 7.08 2kboA9 GLN 132 HA 0.04 -0.08 0.23 -0.75 4.36 3.79 2kboA9 GLN 132 HB2 0.02 -0.01 0.04 -0.04 2.15 2.17 2kboA9 GLN 132 HB3 0.03 0.10 0.02 -0.04 2.02 2.12 2kboA9 GLN 132 HG2 0.02 -0.09 0.17 -0.04 2.40 2.46 2kboA9 GLN 132 HG3 0.02 0.09 0.05 -0.04 2.39 2.51 2kboA9 GLN 132 HE21 0.02 0.03 0.05 -0.04 6.97 7.04 2kboA9 GLN 132 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 2kboA9 GLU 133 H 0.07 0.29 -0.81 -0.55 8.60 7.60 2kboA9 GLU 133 HA 0.04 0.11 0.39 -0.75 4.29 4.08 2kboA9 GLU 133 HB2 0.06 0.00 0.06 -0.04 2.09 2.17 2kboA9 GLU 133 HB3 0.05 0.04 0.09 -0.04 1.99 2.13 2kboA9 GLU 133 HG2 0.09 0.23 -0.06 -0.04 2.34 2.56 2kboA9 GLU 133 HG3 0.13 -0.10 0.22 -0.04 2.34 2.54 2kboA9 GLY 134 H 0.07 0.19 0.22 -0.55 8.43 8.37 2kboA9 GLY 134 HA2 0.02 0.04 0.50 -0.51 4.01 4.06 2kboA9 GLY 134 HA3 0.01 0.19 0.49 -0.51 4.01 4.18 2kboA9 LEU 135 H 0.06 0.30 -0.20 -0.55 8.37 7.98 2kboA9 LEU 135 HA 0.04 -0.06 0.19 -0.75 4.35 3.77 2kboA9 LEU 135 HB2 0.06 -0.00 -0.28 -0.04 1.64 1.37 2kboA9 LEU 135 HB3 0.03 0.14 -0.11 -0.04 1.64 1.66 2kboA9 LEU 135 HG 0.06 -0.11 -0.24 -0.04 1.64 1.31 2kboA9 LEU 135 HD13 0.04 -0.00 -0.21 -0.04 0.93 0.72 2kboA9 LEU 135 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 2kboA9 ARG 136 H 0.03 0.51 -0.21 -0.55 8.46 8.24 2kboA9 ARG 136 HA 0.01 0.01 0.35 -0.75 4.34 3.95 2kboA9 ARG 136 HB2 0.02 0.05 0.10 -0.04 1.90 2.02 2kboA9 ARG 136 HB3 0.02 0.10 0.12 -0.04 1.80 1.99 2kboA9 ARG 136 HG2 0.01 -0.15 0.17 -0.04 1.67 1.66 2kboA9 ARG 136 HG3 0.01 0.31 0.27 -0.04 1.67 2.23 2kboA9 ARG 136 HD2 0.01 -0.08 -0.33 -0.04 3.22 2.78 2kboA9 ARG 136 HD3 0.01 0.00 0.05 -0.04 3.22 3.24 2kboA9 THR 137 H 0.02 0.29 -0.37 -0.55 8.28 7.67 2kboA9 THR 137 HA 0.02 0.09 0.61 -0.75 4.39 4.36 2kboA9 THR 137 HB 0.02 0.22 0.33 -0.04 4.32 4.86 2kboA9 THR 137 HG23 0.02 -0.05 -0.06 -0.04 1.22 1.08 2kboA9 LEU 138 H 0.02 0.72 0.10 -0.55 8.37 8.66 2kboA9 LEU 138 HA 0.03 0.05 0.53 -0.75 4.35 4.21 2kboA9 LEU 138 HB2 0.04 -0.07 0.15 -0.04 1.64 1.71 2kboA9 LEU 138 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 2kboA9 LEU 138 HG 0.03 0.01 -0.27 -0.04 1.64 1.37 2kboA9 LEU 138 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.86 2kboA9 LEU 138 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2kboA9 ALA 139 H 0.02 0.42 -0.31 -0.55 8.40 7.98 2kboA9 ALA 139 HA 0.00 0.21 0.59 -0.75 4.34 4.39 2kboA9 ALA 139 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 2kboA9 GLU 140 H 0.01 0.31 -0.21 -0.55 8.60 8.16 2kboA9 GLU 140 HA 0.00 0.12 0.70 -0.75 4.29 4.36 2kboA9 GLU 140 HB2 0.01 0.14 0.28 -0.04 2.09 2.48 2kboA9 GLU 140 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 2kboA9 GLU 140 HG2 0.00 -0.12 0.03 -0.04 2.34 2.21 2kboA9 GLU 140 HG3 0.01 0.02 0.12 -0.04 2.34 2.44 2kboA9 ALA 141 H 0.02 0.66 0.15 -0.55 8.40 8.67 2kboA9 ALA 141 HA 0.02 0.01 0.41 -0.75 4.34 4.03 2kboA9 ALA 141 HB3 0.03 -0.08 0.17 -0.04 1.41 1.48 2kboA9 GLY 142 H 0.02 0.01 -0.79 -0.55 8.43 7.12 2kboA9 GLY 142 HA2 0.01 0.06 0.19 -0.51 4.01 3.77 2kboA9 GLY 142 HA3 0.03 0.11 0.52 -0.51 4.01 4.16 2kboA9 ALA 143 H 0.02 0.40 0.13 -0.55 8.40 8.41 2kboA9 ALA 143 HA -0.00 0.01 0.74 -0.75 4.34 4.33 2kboA9 ALA 143 HB3 0.03 -0.10 -0.04 -0.04 1.41 1.25 2kboA9 LYS 144 H -0.04 0.57 0.36 -0.55 8.42 8.75 2kboA9 LYS 144 HA -0.03 0.11 0.67 -0.75 4.32 4.32 2kboA9 LYS 144 HB2 -0.06 0.12 0.41 -0.04 1.87 2.29 2kboA9 LYS 144 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 2kboA9 LYS 144 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 2kboA9 LYS 144 HG3 -0.03 0.11 0.03 -0.04 1.46 1.53 2kboA9 LYS 144 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.59 2kboA9 LYS 144 HD3 -0.05 -0.07 0.00 -0.04 1.68 1.52 2kboA9 LYS 144 HE2 -0.04 0.07 0.06 -0.04 2.99 3.04 2kboA9 LYS 144 HE3 -0.04 -0.06 -0.00 -0.04 2.99 2.85 2kboA9 ILE 145 H -0.03 0.29 0.26 -0.55 8.25 8.22 2kboA9 ILE 145 HA -0.05 0.08 0.77 -0.75 4.18 4.22 2kboA9 ILE 145 HB -0.04 -0.00 -0.01 -0.04 1.89 1.79 2kboA9 ILE 145 HG12 -0.02 0.23 0.13 -0.04 1.49 1.79 2kboA9 ILE 145 HG13 -0.01 -0.09 -0.03 -0.04 1.21 1.04 2kboA9 ILE 145 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 2kboA9 ILE 145 HD13 -0.02 -0.04 -0.50 -0.04 0.88 0.28 2kboA9 SER 146 H -0.10 0.37 0.27 -0.55 8.46 8.45 2kboA9 SER 146 HA -0.14 0.11 0.88 -0.75 4.49 4.59 2kboA9 SER 146 HB2 -0.60 -0.06 -0.11 -0.04 3.95 3.13 2kboA9 SER 146 HB3 -0.12 0.02 -0.04 -0.04 3.93 3.76 2kboA9 ILE 147 H -0.17 0.16 0.10 -0.55 8.25 7.80 2kboA9 ILE 147 HA -0.14 0.21 0.71 -0.75 4.18 4.21 2kboA9 ILE 147 HB -0.11 -0.03 0.15 -0.04 1.89 1.86 2kboA9 ILE 147 HG12 -0.06 0.03 -0.04 -0.04 1.49 1.38 2kboA9 ILE 147 HG13 -0.04 -0.04 -0.20 -0.04 1.21 0.89 2kboA9 ILE 147 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.77 2kboA9 ILE 147 HD13 -0.07 0.02 -0.34 -0.04 0.88 0.44 2kboA9 MET 148 H -0.19 0.94 0.45 -0.55 8.47 9.12 2kboA9 MET 148 HA -0.37 -0.01 0.56 -0.75 4.52 3.95 2kboA9 MET 148 HB2 -0.16 0.07 -0.10 -0.04 2.15 1.93 2kboA9 MET 148 HB3 -0.19 -0.05 -0.13 -0.04 2.03 1.61 2kboA9 MET 148 HG2 -0.16 0.11 -0.13 -0.04 2.63 2.40 2kboA9 MET 148 HG3 -0.97 -0.03 -0.16 -0.04 2.56 1.36 2kboA9 MET 148 HE3 -0.00 -0.02 -0.13 -0.04 2.10 1.91 2kboA9 THR 149 H -0.25 0.17 0.22 -0.55 8.28 7.87 2kboA9 THR 149 HA -0.05 0.23 0.75 -0.75 4.39 4.56 2kboA9 THR 149 HB -0.80 -0.14 0.13 -0.04 4.32 3.48 2kboA9 THR 149 HG23 -0.08 0.04 -0.06 -0.04 1.22 1.08 2kboA9 TYR 150 H 0.02 0.17 0.11 -0.55 8.29 8.04 2kboA9 TYR 150 HA -0.12 0.08 0.37 -0.75 4.56 4.13 2kboA9 TYR 150 HB2 -0.09 0.11 0.03 -0.04 3.06 3.07 2kboA9 TYR 150 HB3 -0.20 0.02 0.14 -0.04 2.98 2.91 2kboA9 TYR 150 HD2 -0.09 0.07 0.06 -0.04 7.15 7.15 2kboA9 TYR 150 HE2 -0.05 0.07 0.02 -0.04 6.85 6.85 2kboA9 SER 151 H -0.93 0.10 -0.12 -0.55 8.46 6.95 2kboA9 SER 151 HA -0.01 0.11 0.36 -0.75 4.49 4.19 2kboA9 SER 151 HB2 -0.09 0.03 0.10 -0.04 3.95 3.95 2kboA9 SER 151 HB3 -0.33 -0.10 0.10 -0.04 3.93 3.55 2kboA9 GLU 152 H -0.27 0.01 -0.14 -0.55 8.60 7.65 2kboA9 GLU 152 HA 0.00 0.08 0.31 -0.75 4.29 3.93 2kboA9 GLU 152 HB2 -0.24 -0.28 0.20 -0.04 2.09 1.73 2kboA9 GLU 152 HB3 -0.24 0.05 0.03 -0.04 1.99 1.79 2kboA9 GLU 152 HG2 -0.33 0.10 0.02 -0.04 2.34 2.09 2kboA9 GLU 152 HG3 -0.03 0.07 0.00 -0.04 2.34 2.34 2kboA9 PHE 153 H -0.05 0.38 -0.94 -0.55 8.34 7.18 2kboA9 PHE 153 HA -0.18 0.05 0.49 -0.75 4.62 4.23 2kboA9 PHE 153 HB2 -0.15 -0.03 -0.23 -0.04 3.15 2.70 2kboA9 PHE 153 HB3 -0.26 -0.05 0.15 -0.04 3.06 2.87 2kboA9 PHE 153 HD2 0.04 0.02 -0.25 -0.04 7.28 7.05 2kboA9 PHE 153 HE2 0.32 0.00 -0.07 -0.04 7.38 7.59 2kboA9 PHE 153 HZ 0.23 0.01 -0.04 -0.04 7.32 7.47 2kboA9 LYS 154 H -0.32 0.61 0.21 -0.55 8.42 8.37 2kboA9 LYS 154 HA -2.71 0.03 0.31 -0.75 4.32 1.19 2kboA9 LYS 154 HB2 -0.19 0.07 0.07 -0.04 1.87 1.77 2kboA9 LYS 154 HB3 -0.22 0.04 0.11 -0.04 1.79 1.69 2kboA9 LYS 154 HG2 -0.05 0.04 0.03 -0.04 1.46 1.45 2kboA9 LYS 154 HG3 -0.29 -0.05 0.11 -0.04 1.46 1.19 2kboA9 LYS 154 HD2 0.07 -0.12 -0.09 -0.04 1.69 1.51 2kboA9 LYS 154 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 2kboA9 LYS 154 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 2kboA9 LYS 154 HE3 0.04 0.07 0.01 -0.04 2.99 3.07 2kboA9 HIS 155 H -0.24 0.18 -1.25 -0.55 8.41 6.56 2kboA9 HIS 155 HA -0.14 0.07 0.55 -0.75 4.63 4.35 2kboA9 HIS 155 HB2 -0.09 0.08 -0.05 -0.04 3.26 3.17 2kboA9 HIS 155 HB3 -0.01 0.13 -0.02 -0.04 3.20 3.27 2kboA9 HIS 155 HD2 -0.07 0.01 -0.21 -0.04 6.97 6.66 2kboA9 HIS 155 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 2kboA9 CYS 156 H -0.21 0.36 0.03 -0.55 8.50 8.14 2kboA9 CYS 156 HA 0.05 -0.02 0.34 -0.75 4.58 4.20 2kboA9 CYS 156 HB2 -0.12 -0.01 0.15 -0.04 2.97 2.96 2kboA9 CYS 156 HB3 -0.47 0.08 0.25 -0.04 2.97 2.79 2kboA9 TRP 157 H -0.45 0.29 -0.93 -0.55 7.97 6.33 2kboA9 TRP 157 HA -0.41 0.02 0.70 -0.75 4.62 4.19 2kboA9 TRP 157 HB2 -0.04 0.18 0.08 -0.04 3.23 3.40 2kboA9 TRP 157 HB3 -0.11 -0.07 0.01 -0.04 3.23 3.02 2kboA9 TRP 157 HD1 0.01 -0.02 -0.32 -0.04 7.22 6.85 2kboA9 TRP 157 HE1 0.42 -0.06 -0.17 -0.04 10.20 10.35 2kboA9 TRP 157 HE3 0.10 0.13 0.03 -0.04 7.59 7.81 2kboA9 TRP 157 HZ2 0.25 -0.07 -0.28 -0.04 7.44 7.30 2kboA9 TRP 157 HZ3 0.17 0.08 -0.03 -0.04 7.13 7.30 2kboA9 TRP 157 HH2 0.27 -0.08 -0.37 -0.04 7.19 6.97 2kboA9 ASP 158 H -0.03 0.37 0.11 -0.55 8.40 8.31 2kboA9 ASP 158 HA -0.08 -0.08 0.41 -0.75 4.63 4.12 2kboA9 ASP 158 HB2 -0.14 0.18 0.32 -0.04 2.71 3.03 2kboA9 ASP 158 HB3 -0.58 -0.00 0.12 -0.04 2.70 2.19 2kboA9 THR 159 H -0.18 -0.00 -1.54 -0.55 8.28 6.01 2kboA9 THR 159 HA -0.22 0.12 0.73 -0.75 4.39 4.26 2kboA9 THR 159 HB -0.22 0.03 0.01 -0.04 4.32 4.10 2kboA9 THR 159 HG23 -0.65 -0.03 -0.14 -0.04 1.22 0.36 2kboA9 PHE 160 H -0.18 0.15 0.16 -0.55 8.34 7.91 2kboA9 PHE 160 HA -0.17 0.19 0.91 -0.75 4.62 4.80 2kboA9 PHE 160 HB2 -0.16 0.03 0.06 -0.04 3.15 3.03 2kboA9 PHE 160 HB3 -0.32 -0.03 -0.06 -0.04 3.06 2.61 2kboA9 PHE 160 HD2 -0.19 0.01 -0.03 -0.04 7.28 7.03 2kboA9 PHE 160 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 2kboA9 PHE 160 HZ -0.06 -0.06 -0.03 -0.04 7.32 7.13 2kboA9 VAL 161 H -0.93 0.32 0.28 -0.55 8.24 7.36 2kboA9 VAL 161 HA -0.56 -0.00 0.47 -0.75 4.13 3.28 2kboA9 VAL 161 HB -0.25 0.13 0.03 -0.04 2.12 1.98 2kboA9 VAL 161 HG13 0.00 -0.08 -0.16 -0.04 0.97 0.69 2kboA9 VAL 161 HG23 -0.89 0.01 0.09 -0.04 0.95 0.12 2kboA9 ASP 162 H -0.22 0.13 0.16 -0.55 8.40 7.92 2kboA9 ASP 162 HA -0.27 0.17 0.38 -0.75 4.63 4.15 2kboA9 ASP 162 HB2 -0.18 0.07 0.14 -0.04 2.71 2.69 2kboA9 ASP 162 HB3 -0.48 -0.07 0.13 -0.04 2.70 2.24 2kboA9 HIS 163 H -0.19 0.32 -1.73 -0.55 8.41 6.27 2kboA9 HIS 163 HA -0.01 0.12 0.45 -0.75 4.63 4.44 2kboA9 HIS 163 HB2 -0.04 -0.05 0.03 -0.04 3.26 3.15 2kboA9 HIS 163 HB3 -0.01 0.04 -0.02 -0.04 3.20 3.16 2kboA9 HIS 163 HD2 -0.05 -0.04 -0.20 -0.04 6.97 6.64 2kboA9 HIS 163 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.73 2kboA9 GLN 164 H -0.02 0.26 -0.02 -0.55 8.47 8.15 2kboA9 GLN 164 HA 0.06 0.06 0.18 -0.75 4.36 3.90 2kboA9 GLN 164 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 2kboA9 GLN 164 HB3 -0.00 0.02 0.17 -0.04 2.02 2.17 2kboA9 GLN 164 HG2 -0.08 0.18 0.11 -0.04 2.40 2.56 2kboA9 GLN 164 HG3 -0.06 0.00 0.07 -0.04 2.39 2.35 2kboA9 GLN 164 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.82 2kboA9 GLN 164 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 2kboA9 GLY 165 H 0.11 -0.15 -1.49 -0.55 8.43 6.35 2kboA9 GLY 165 HA2 0.18 0.21 0.83 -0.51 4.01 4.72 2kboA9 GLY 165 HA3 0.10 -0.06 0.24 -0.51 4.01 3.78 2kboA9 CYS 166 H 0.14 0.26 -0.18 -0.55 8.50 8.17 2kboA9 CYS 166 HA -0.06 0.00 0.36 -0.75 4.58 4.12 2kboA9 CYS 166 HB2 -0.27 -0.03 0.10 -0.04 2.97 2.73 2kboA9 CYS 166 HB3 -0.14 0.07 0.10 -0.04 2.97 2.96 2kboA9 PRO 167 HA -0.03 0.14 0.42 -0.51 4.44 4.46 2kboA9 PRO 167 HB2 -0.02 -0.00 0.03 -0.04 2.28 2.24 2kboA9 PRO 167 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 2kboA9 PRO 167 HG2 -0.01 0.02 -0.00 -0.04 2.03 1.99 2kboA9 PRO 167 HG3 -0.06 0.01 0.05 -0.04 2.03 1.99 2kboA9 PRO 167 HD2 -0.11 0.05 0.20 -0.04 3.68 3.78 2kboA9 PRO 167 HD3 -0.11 0.14 0.18 -0.04 3.65 3.81 2kboA9 PHE 168 H -0.27 -0.05 -0.58 -0.55 8.34 6.88 2kboA9 PHE 168 HA -0.11 0.03 0.38 -0.75 4.62 4.17 2kboA9 PHE 168 HB2 -0.79 -0.04 -0.00 -0.04 3.15 2.28 2kboA9 PHE 168 HB3 -1.21 0.01 -0.17 -0.04 3.06 1.65 2kboA9 PHE 168 HD2 0.05 0.06 0.02 -0.04 7.28 7.37 2kboA9 PHE 168 HE2 -0.23 -0.00 0.01 -0.04 7.38 7.12 2kboA9 PHE 168 HZ -0.17 -0.01 -0.02 -0.04 7.32 7.08 2kboA9 GLN 169 H 0.37 0.14 0.18 -0.55 8.47 8.60 2kboA9 GLN 169 HA 0.50 0.21 0.75 -0.75 4.36 5.07 2kboA9 GLN 169 HB2 0.14 -0.02 -0.04 -0.04 2.15 2.19 2kboA9 GLN 169 HB3 0.23 0.00 -0.05 -0.04 2.02 2.17 2kboA9 GLN 169 HG2 0.21 -0.04 0.09 -0.04 2.40 2.62 2kboA9 GLN 169 HG3 0.16 0.25 -0.20 -0.04 2.39 2.56 2kboA9 GLN 169 HE21 0.10 0.03 -0.01 -0.04 6.97 7.05 2kboA9 GLN 169 HE22 0.07 -0.06 -0.01 -0.04 7.69 7.65 2kboA9 PRO 170 HA 0.16 0.02 0.59 -0.51 4.44 4.70 2kboA9 PRO 170 HB2 -0.04 -0.02 0.03 -0.04 2.28 2.21 2kboA9 PRO 170 HB3 0.07 -0.00 0.10 -0.04 2.02 2.15 2kboA9 PRO 170 HG2 0.10 0.03 0.16 -0.04 2.03 2.27 2kboA9 PRO 170 HG3 0.12 0.06 0.09 -0.04 2.03 2.26 2kboA9 PRO 170 HD2 0.24 0.14 0.21 -0.04 3.68 4.23 2kboA9 PRO 170 HD3 0.37 0.20 0.19 -0.04 3.65 4.37 2kboA9 TRP 171 H 0.03 0.11 0.28 -0.55 7.97 7.85 2kboA9 TRP 171 HA 0.03 0.28 0.89 -0.75 4.62 5.07 2kboA9 TRP 171 HB2 0.04 0.03 0.08 -0.04 3.23 3.34 2kboA9 TRP 171 HB3 0.06 0.17 0.02 -0.04 3.23 3.44 2kboA9 TRP 171 HD1 0.02 0.10 -0.10 -0.04 7.22 7.19 2kboA9 TRP 171 HE1 -0.22 0.06 -0.07 -0.04 10.20 9.93 2kboA9 TRP 171 HE3 0.11 0.21 0.32 -0.04 7.59 8.19 2kboA9 TRP 171 HZ2 -0.19 0.03 0.00 -0.04 7.44 7.24 2kboA9 TRP 171 HZ3 -0.44 0.10 0.03 -0.04 7.13 6.77 2kboA9 TRP 171 HH2 -0.81 0.06 0.00 -0.04 7.19 6.40 2kboA9 ASP 172 H 0.15 0.28 0.14 -0.55 8.40 8.42 2kboA9 ASP 172 HA -0.10 0.07 0.40 -0.75 4.63 4.26 2kboA9 ASP 172 HB2 0.08 0.04 0.18 -0.04 2.71 2.97 2kboA9 ASP 172 HB3 0.03 0.03 0.26 -0.04 2.70 2.97 2kboA9 GLY 173 H -0.50 0.52 -0.85 -0.55 8.43 7.06 2kboA9 GLY 173 HA2 0.15 0.22 0.94 -0.51 4.01 4.81 2kboA9 GLY 173 HA3 0.38 0.12 0.24 -0.51 4.01 4.24 2kboA9 LEU 174 H -1.30 0.33 0.25 -0.55 8.37 7.10 2kboA9 LEU 174 HA -0.36 0.10 0.39 -0.75 4.35 3.72 2kboA9 LEU 174 HB2 -0.54 0.07 0.18 -0.04 1.64 1.31 2kboA9 LEU 174 HB3 -0.24 -0.07 0.12 -0.04 1.64 1.40 2kboA9 LEU 174 HG -3.15 -0.03 0.24 -0.04 1.64 -1.34 2kboA9 LEU 174 HD13 -0.83 -0.01 0.13 -0.04 0.93 0.18 2kboA9 LEU 174 HD23 -0.61 0.03 0.05 -0.04 0.89 0.33 2kboA9 ASP 175 H -0.14 -0.00 -0.98 -0.55 8.40 6.73 2kboA9 ASP 175 HA 0.04 0.03 0.38 -0.75 4.63 4.33 2kboA9 ASP 175 HB2 -0.04 -0.02 -0.05 -0.04 2.71 2.56 2kboA9 ASP 175 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 2kboA9 GLU 176 H 0.12 0.14 0.03 -0.55 8.60 8.35 2kboA9 GLU 176 HA 0.12 0.03 0.35 -0.75 4.29 4.04 2kboA9 GLU 176 HB2 0.17 0.00 0.20 -0.04 2.09 2.43 2kboA9 GLU 176 HB3 0.36 0.01 0.10 -0.04 1.99 2.42 2kboA9 GLU 176 HG2 0.12 0.00 -0.05 -0.04 2.34 2.37 2kboA9 GLU 176 HG3 0.11 0.00 0.07 -0.04 2.34 2.47 2kboA9 HIS 177 H 0.52 0.39 -0.37 -0.55 8.41 8.40 2kboA9 HIS 177 HA 0.32 0.03 0.40 -0.75 4.63 4.63 2kboA9 HIS 177 HB2 0.18 -0.01 0.14 -0.04 3.26 3.53 2kboA9 HIS 177 HB3 0.26 0.06 0.01 -0.04 3.20 3.49 2kboA9 HIS 177 HD2 0.20 0.05 -0.05 -0.04 6.97 7.12 2kboA9 HIS 177 HE1 0.15 0.04 -0.04 -0.04 7.75 7.85 2kboA9 SER 178 H 0.21 0.64 0.16 -0.55 8.46 8.92 2kboA9 SER 178 HA 0.09 0.02 0.38 -0.75 4.49 4.23 2kboA9 SER 178 HB2 0.06 -0.04 0.17 -0.04 3.95 4.10 2kboA9 SER 178 HB3 0.08 0.05 0.30 -0.04 3.93 4.32 2kboA9 GLN 179 H 0.09 0.72 -0.08 -0.55 8.47 8.66 2kboA9 GLN 179 HA 0.04 -0.09 0.35 -0.75 4.36 3.91 2kboA9 GLN 179 HB2 0.06 0.01 0.05 -0.04 2.15 2.22 2kboA9 GLN 179 HB3 0.07 0.16 0.08 -0.04 2.02 2.29 2kboA9 GLN 179 HG2 0.03 -0.03 -0.05 -0.04 2.40 2.31 2kboA9 GLN 179 HG3 0.03 -0.04 0.02 -0.04 2.39 2.36 2kboA9 GLN 179 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2kboA9 GLN 179 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 2kboA9 ASP 180 H 0.09 0.50 -0.25 -0.55 8.40 8.19 2kboA9 ASP 180 HA -0.02 -0.04 0.43 -0.75 4.63 4.24 2kboA9 ASP 180 HB2 0.15 0.21 0.30 -0.04 2.71 3.32 2kboA9 ASP 180 HB3 -0.01 -0.09 0.27 -0.04 2.70 2.83 2kboA9 LEU 181 H 0.03 0.48 0.10 -0.55 8.37 8.44 2kboA9 LEU 181 HA -0.06 -0.05 0.43 -0.75 4.35 3.92 2kboA9 LEU 181 HB2 0.06 0.02 0.17 -0.04 1.64 1.85 2kboA9 LEU 181 HB3 0.02 0.02 0.12 -0.04 1.64 1.76 2kboA9 LEU 181 HG 0.03 -0.16 -0.14 -0.04 1.64 1.33 2kboA9 LEU 181 HD13 -0.01 0.02 -0.35 -0.04 0.93 0.56 2kboA9 LEU 181 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.65 2kboA9 SER 182 H 0.01 0.75 0.03 -0.55 8.46 8.70 2kboA9 SER 182 HA -0.02 -0.05 0.33 -0.75 4.49 3.99 2kboA9 SER 182 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.86 2kboA9 SER 182 HB3 0.01 0.15 -0.01 -0.04 3.93 4.03 2kboA9 GLY 183 H -0.00 0.64 0.05 -0.55 8.43 8.56 2kboA9 GLY 183 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.77 2kboA9 GLY 183 HA3 -0.01 0.10 0.37 -0.51 4.01 3.96 2kboA9 ARG 184 H -0.03 0.43 -0.72 -0.55 8.46 7.59 2kboA9 ARG 184 HA -0.02 -0.02 0.56 -0.75 4.34 4.11 2kboA9 ARG 184 HB2 -0.05 0.20 0.33 -0.04 1.90 2.34 2kboA9 ARG 184 HB3 -0.03 -0.16 0.02 -0.04 1.80 1.60 2kboA9 ARG 184 HG2 -0.06 0.03 0.04 -0.04 1.67 1.64 2kboA9 ARG 184 HG3 -0.11 -0.02 0.04 -0.04 1.67 1.54 2kboA9 ARG 184 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.17 2kboA9 ARG 184 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.11 2kboA9 LEU 185 H -0.02 0.77 0.24 -0.55 8.37 8.82 2kboA9 LEU 185 HA -0.01 -0.09 0.27 -0.75 4.35 3.77 2kboA9 LEU 185 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 2kboA9 LEU 185 HB3 -0.03 0.03 0.04 -0.04 1.64 1.65 2kboA9 LEU 185 HG -0.02 0.00 -0.02 -0.04 1.64 1.57 2kboA9 LEU 185 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2kboA9 LEU 185 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 2kboA9 ARG 186 H -0.02 0.71 -0.48 -0.55 8.46 8.12 2kboA9 ARG 186 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 2kboA9 ARG 186 HB2 -0.01 0.16 0.07 -0.04 1.90 2.08 2kboA9 ARG 186 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 2kboA9 ARG 186 HG2 -0.01 -0.07 -0.35 -0.04 1.67 1.20 2kboA9 ARG 186 HG3 -0.01 -0.04 -0.06 -0.04 1.67 1.52 2kboA9 ARG 186 HD2 -0.02 -0.03 -0.16 -0.04 3.22 2.96 2kboA9 ARG 186 HD3 -0.02 0.20 0.04 -0.04 3.22 3.40 2kboA9 ALA 187 H -0.01 0.50 0.01 -0.55 8.40 8.36 2kboA9 ALA 187 HA -0.00 -0.04 0.29 -0.75 4.34 3.83 2kboA9 ALA 187 HB3 -0.01 0.00 0.22 -0.04 1.41 1.59 2kboA9 ILE 188 H -0.00 0.59 -0.09 -0.55 8.25 8.19 2kboA9 ILE 188 HA 0.01 -0.02 0.33 -0.75 4.18 3.74 2kboA9 ILE 188 HB 0.02 -0.07 -0.05 -0.04 1.89 1.74 2kboA9 ILE 188 HG12 0.01 -0.18 -0.24 -0.04 1.49 1.04 2kboA9 ILE 188 HG13 -0.00 0.31 -0.12 -0.04 1.21 1.36 2kboA9 ILE 188 HG23 0.01 -0.04 -0.06 -0.04 0.93 0.80 2kboA9 ILE 188 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.65 2kboA9 LEU 189 H -0.00 0.48 -0.41 -0.55 8.37 7.89 2kboA9 LEU 189 HA 0.00 0.02 0.60 -0.75 4.35 4.22 2kboA9 LEU 189 HB2 -0.00 0.31 0.26 -0.04 1.64 2.17 2kboA9 LEU 189 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.65 2kboA9 LEU 189 HG 0.00 -0.00 0.07 -0.04 1.64 1.66 2kboA9 LEU 189 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2kboA9 LEU 189 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2kboA9 GLN 190 H -0.00 1.02 0.22 -0.55 8.47 9.17 2kboA9 GLN 190 HA -0.00 -0.00 0.36 -0.75 4.36 3.97 2kboA9 GLN 190 HB2 -0.00 0.13 -0.11 -0.04 2.15 2.12 2kboA9 GLN 190 HB3 -0.00 -0.08 0.03 -0.04 2.02 1.94 2kboA9 GLN 190 HG2 -0.00 -0.00 0.04 -0.04 2.40 2.39 2kboA9 GLN 190 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 2kboA9 GLN 190 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 2kboA9 GLN 190 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.59 2kboA9 ASN 191 H 0.00 0.14 -1.80 -0.55 8.53 6.32 2kboA9 ASN 191 HA 0.01 0.01 0.23 -0.75 4.76 4.25 2kboA9 ASN 191 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 2kboA9 ASN 191 HB3 0.00 -0.03 -0.16 -0.04 2.79 2.56 2kboA9 ASN 191 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2kboA9 ASN 191 HD22 0.01 -0.10 -0.06 -0.04 7.74 7.54 2kboA9 GLN 192 H 0.00 0.19 -0.17 -0.55 8.47 7.95 2kboA9 GLN 192 HA 0.00 0.05 0.44 -0.75 4.36 4.10 2kboA9 GLN 192 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 2kboA9 GLN 192 HB3 0.00 -0.04 0.16 -0.04 2.02 2.10 2kboA9 GLN 192 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 2kboA9 GLN 192 HG3 0.00 -0.05 0.01 -0.04 2.39 2.32 2kboA9 GLN 192 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 2kboA9 GLN 192 HE22 0.00 -0.07 -0.11 -0.04 7.69 7.47 2kboA9 GLU 193 H 0.00 0.33 0.37 -0.55 8.60 8.77 2kboA9 GLU 193 HA 0.00 0.02 0.34 -0.75 4.29 3.90 2kboA9 GLU 193 HB2 0.00 0.09 -0.36 -0.04 2.09 1.78 2kboA9 GLU 193 HB3 0.00 -0.16 0.12 -0.04 1.99 1.92 2kboA9 GLU 193 HG2 0.00 0.01 0.09 -0.04 2.34 2.40 2kboA9 GLU 193 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2kboA9 ASN 194 H 0.00 0.07 0.05 -0.55 8.53 8.11 2kboA9 ASN 194 HA 0.01 0.07 0.13 -0.75 4.76 4.21 2kboA9 ASN 194 HB2 0.00 0.00 0.07 -0.04 2.88 2.91 2kboA9 ASN 194 HB3 0.00 0.00 0.08 -0.04 2.79 2.84 2kboA9 ASN 194 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 2kboA9 ASN 194 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70