============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 -7.398 -51.302 -14.537 -99.200 -91.000 HIS 17 0.900 -4.228 -58.567 -4.983 -99.200 -91.000 HIS 21 0.900 -3.558 -50.787 1.564 -99.200 -91.000 PHE 24 1.000 4.536 -56.579 -6.856 -99.200 -91.000 TYR 51 0.840 -1.152 -43.930 -10.081 -99.200 -91.000 PHE 58 1.000 5.141 -48.546 -7.046 -99.200 -91.000 PHE 64 1.000 1.780 -61.397 7.155 -99.200 -91.000 TRP 79 1.040 8.177 -65.742 -1.994 -99.200 -91.000 TRP6 79 1.020 9.351 -64.909 -0.119 -99.200 -91.000 TYR 87 0.840 12.560 -57.257 -6.390 -99.200 -91.000 TYR 104 0.840 1.191 -47.288 4.442 -99.200 -91.000 PHE 110 1.000 12.295 -48.625 0.629 -99.200 -91.000 PHE 112 1.000 7.607 -53.383 -9.309 -99.200 -91.000 PHE 116 1.000 9.465 -49.111 -11.719 -99.200 -91.000 PHE 127 1.000 9.371 -45.166 -1.312 -99.200 -91.000 HIS 134 0.900 6.379 -56.177 10.511 -99.200 -91.000 PHE 147 1.000 23.932 -51.644 -7.711 -99.200 -91.000 HIS 149 0.900 18.855 -45.055 -2.475 -99.200 -91.000 PHE 151 1.000 27.560 -51.752 5.520 -99.200 -91.000 TYR 159 0.840 21.099 -53.538 10.803 -99.200 -91.000 TYR 172 0.840 16.929 -42.510 4.992 -99.200 -91.000 HIS 193 0.900 4.480 -37.517 -22.770 -99.200 -91.000 TYR 198 0.840 16.690 -37.343 -22.048 -99.200 -91.000 PHE 203 1.000 17.053 -43.963 -21.371 -99.200 -91.000 PHE 214 1.000 19.618 -52.478 -8.918 -99.200 -91.000 HIS 216 0.900 26.547 -58.945 -14.613 -99.200 -91.000 HIS 229 0.900 13.923 -64.306 2.905 -99.200 -91.000 PHE 233 1.000 9.887 -67.173 5.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a81A1 MET 1 HA -0.17 0.14 0.10 -0.75 4.52 3.84 2a81A1 MET 1 HB2 -0.06 -0.04 -0.07 -0.04 2.15 1.94 2a81A1 MET 1 HB3 -0.10 -0.09 -0.08 -0.04 2.03 1.72 2a81A1 MET 1 HG2 -0.12 0.11 0.05 -0.04 2.63 2.62 2a81A1 MET 1 HG3 -0.07 -0.01 -0.04 -0.04 2.56 2.41 2a81A1 MET 1 HE3 -0.20 0.01 0.05 -0.04 2.10 1.91 2a81A1 VAL 2 H -0.14 0.33 0.08 -0.55 8.24 7.97 2a81A1 VAL 2 HA -0.27 0.26 0.69 -0.75 4.13 4.05 2a81A1 PHE 3 H -0.27 0.61 0.26 -0.55 8.34 8.38 2a81A1 PHE 3 HA 0.02 0.14 0.92 -0.75 4.62 4.95 2a81A1 PHE 3 HB2 0.04 -0.07 0.07 -0.04 3.15 3.15 2a81A1 PHE 3 HB3 0.03 -0.00 0.02 -0.04 3.06 3.06 2a81A1 PHE 3 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 2a81A1 PHE 3 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.26 2a81A1 PHE 3 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.20 2a81A1 GLU 4 H 0.17 0.20 0.14 -0.55 8.60 8.56 2a81A1 GLU 4 HA 0.11 0.33 0.96 -0.75 4.29 4.94 2a81A1 GLU 4 HB2 0.07 -0.04 0.15 -0.04 2.09 2.23 2a81A1 GLU 4 HB3 0.07 0.05 0.00 -0.04 1.99 2.07 2a81A1 GLU 4 HG2 0.08 0.06 -0.19 -0.04 2.34 2.24 2a81A1 GLU 4 HG3 0.08 -0.02 -0.32 -0.04 2.34 2.03 2a81A1 GLU 5 H 0.09 0.57 0.26 -0.55 8.60 8.96 2a81A1 GLU 5 HA 0.04 0.18 0.84 -0.75 4.29 4.60 2a81A1 GLU 5 HB2 0.05 0.00 -0.00 -0.04 2.09 2.10 2a81A1 GLU 5 HB3 0.02 -0.06 0.13 -0.04 1.99 2.05 2a81A1 GLU 5 HG2 0.05 -0.07 -0.40 -0.04 2.34 1.88 2a81A1 GLU 5 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.20 2a81A1 ASN 6 H 0.02 0.18 0.17 -0.55 8.53 8.36 2a81A1 ASN 6 HA 0.02 0.33 1.14 -0.75 4.76 5.50 2a81A1 ASN 6 HB2 0.02 -0.10 0.06 -0.04 2.88 2.82 2a81A1 ASN 6 HB3 0.02 0.06 -0.04 -0.04 2.79 2.78 2a81A1 ASN 6 HD21 0.01 -0.07 -0.23 -0.04 7.03 6.71 2a81A1 ASN 6 HD22 0.01 0.43 -0.18 -0.04 7.74 7.96 2a81A1 SER 7 H 0.00 0.62 0.09 -0.55 8.46 8.63 2a81A1 SER 7 HA 0.05 0.09 0.74 -0.75 4.49 4.62 2a81A1 SER 7 HB2 0.03 -0.03 0.01 -0.04 3.95 3.92 2a81A1 SER 7 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 2a81A1 ASP 8 H 0.04 0.17 -0.19 -0.55 8.40 7.87 2a81A1 ASP 8 HA 0.04 0.04 0.27 -0.75 4.63 4.23 2a81A1 ASP 8 HB2 0.21 0.15 0.20 -0.04 2.71 3.22 2a81A1 ASP 8 HB3 0.07 0.02 0.22 -0.04 2.70 2.97 2a81A1 GLU 9 H 0.09 0.12 0.20 -0.55 8.60 8.46 2a81A1 GLU 9 HA 0.01 0.30 0.32 -0.75 4.29 4.16 2a81A1 VAL 10 H -0.06 0.27 -0.68 -0.55 8.24 7.22 2a81A1 VAL 10 HA -0.10 0.23 0.78 -0.75 4.13 4.28 2a81A1 VAL 10 HB -0.19 -0.07 0.05 -0.04 2.12 1.88 2a81A1 VAL 10 HG13 -0.12 -0.02 -0.28 -0.04 0.97 0.51 2a81A1 VAL 10 HG23 -0.65 0.01 -0.13 -0.04 0.95 0.13 2a81A1 ARG 11 H -0.02 0.66 0.41 -0.55 8.46 8.96 2a81A1 ARG 11 HA 0.02 0.20 0.95 -0.75 4.34 4.76 2a81A1 ARG 11 HB2 0.02 0.02 0.06 -0.04 1.90 1.96 2a81A1 ARG 11 HB3 0.03 0.06 0.21 -0.04 1.80 2.05 2a81A1 ARG 11 HG2 0.05 0.01 -0.08 -0.04 1.67 1.60 2a81A1 ARG 11 HG3 0.06 -0.07 -0.46 -0.04 1.67 1.16 2a81A1 ARG 11 HD2 0.06 -0.08 -0.09 -0.04 3.22 3.06 2a81A1 ARG 11 HD3 0.04 0.13 0.01 -0.04 3.22 3.35 2a81A1 VAL 12 H 0.05 0.70 0.25 -0.55 8.24 8.69 2a81A1 VAL 12 HA 0.07 0.25 1.06 -0.75 4.13 4.76 2a81A1 VAL 12 HB 0.07 -0.10 0.00 -0.04 2.12 2.04 2a81A1 VAL 12 HG13 0.08 -0.01 -0.22 -0.04 0.97 0.78 2a81A1 VAL 12 HG23 0.01 0.00 -0.28 -0.04 0.95 0.64 2a81A1 ILE 13 H 0.13 0.74 0.36 -0.55 8.25 8.93 2a81A1 ILE 13 HA 0.12 0.37 1.04 -0.75 4.18 4.95 2a81A1 ILE 13 HB 0.17 -0.04 0.18 -0.04 1.89 2.16 2a81A1 ILE 13 HG12 0.09 0.01 -0.12 -0.04 1.49 1.43 2a81A1 ILE 13 HG13 0.10 -0.07 -0.22 -0.04 1.21 0.98 2a81A1 ILE 13 HG23 0.09 -0.00 -0.17 -0.04 0.93 0.81 2a81A1 ILE 13 HD13 0.12 0.01 -0.18 -0.04 0.88 0.79 2a81A1 THR 14 H 0.14 0.60 0.29 -0.55 8.28 8.76 2a81A1 THR 14 HA 0.13 0.25 0.97 -0.75 4.39 4.99 2a81A1 THR 14 HB 0.35 -0.09 0.08 -0.04 4.32 4.61 2a81A1 THR 14 HG23 0.18 0.03 -0.19 -0.04 1.22 1.19 2a81A1 LEU 15 H -0.07 0.60 0.32 -0.55 8.37 8.67 2a81A1 LEU 15 HA -0.16 0.05 0.53 -0.75 4.35 4.02 2a81A1 LEU 15 HB2 -0.23 0.11 0.22 -0.04 1.64 1.71 2a81A1 LEU 15 HB3 -0.26 -0.09 0.11 -0.04 1.64 1.36 2a81A1 LEU 15 HG -0.16 0.03 0.01 -0.04 1.64 1.48 2a81A1 LEU 15 HD13 -0.49 0.06 0.05 -0.04 0.93 0.51 2a81A1 LEU 15 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.67 2a81A1 ASP 16 H -0.23 0.71 0.19 -0.55 8.40 8.53 2a81A1 ASP 16 HA -0.18 0.22 0.79 -0.75 4.63 4.71 2a81A1 ASP 16 HB2 -0.93 0.01 -0.36 -0.04 2.71 1.40 2a81A1 ASP 16 HB3 -0.56 -0.09 -0.13 -0.04 2.70 1.87 2a81A1 HIS 17 H -0.06 0.13 0.01 -0.55 8.41 7.95 2a81A1 HIS 17 HA -0.11 0.08 0.68 -0.75 4.63 4.52 2a81A1 HIS 17 HB2 -0.17 0.04 0.15 -0.04 3.26 3.25 2a81A1 HIS 17 HB3 -0.12 0.11 0.14 -0.04 3.20 3.29 2a81A1 HIS 17 HD2 -0.08 -0.06 0.12 -0.04 6.97 6.91 2a81A1 HIS 17 HE1 -0.01 -0.02 0.04 -0.04 7.75 7.72 2a81A1 PRO 18 HA -0.08 0.12 0.48 -0.51 4.44 4.45 2a81A1 PRO 18 HB2 -0.14 -0.07 0.03 -0.04 2.28 2.07 2a81A1 PRO 18 HB3 -0.09 0.04 0.08 -0.04 2.02 2.01 2a81A1 PRO 18 HG2 -0.32 -0.02 0.10 -0.04 2.03 1.76 2a81A1 PRO 18 HG3 -0.18 0.10 0.10 -0.04 2.03 2.00 2a81A1 PRO 18 HD2 -1.29 -0.02 0.26 -0.04 3.68 2.59 2a81A1 PRO 18 HD3 -0.35 0.25 0.22 -0.04 3.65 3.73 2a81A1 ASN 19 H 0.45 0.01 -0.25 -0.55 8.53 8.19 2a81A1 ASN 19 HA 0.06 0.12 0.60 -0.75 4.76 4.78 2a81A1 ASN 19 HB2 0.19 0.03 0.06 -0.04 2.88 3.12 2a81A1 ASN 19 HB3 0.16 -0.01 0.06 -0.04 2.79 2.96 2a81A1 ASN 19 HD21 0.11 0.03 0.02 -0.04 7.03 7.16 2a81A1 ASN 19 HD22 0.07 0.07 0.04 -0.04 7.74 7.88 2a81A1 LYS 20 H -0.04 0.14 0.19 -0.55 8.42 8.16 2a81A1 LYS 20 HA -0.10 0.23 0.26 -0.75 4.32 3.96 2a81A1 LYS 20 HB2 -0.23 0.09 0.16 -0.04 1.87 1.85 2a81A1 LYS 20 HB3 -0.12 0.07 0.16 -0.04 1.79 1.86 2a81A1 LYS 20 HG2 -0.17 -0.13 0.14 -0.04 1.46 1.25 2a81A1 LYS 20 HG3 -0.90 -0.04 -0.05 -0.04 1.46 0.42 2a81A1 LYS 20 HD2 -0.09 0.06 0.07 -0.04 1.69 1.68 2a81A1 LYS 20 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.60 2a81A1 LYS 20 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 2a81A1 LYS 20 HE3 -0.08 -0.06 -0.00 -0.04 2.99 2.81 2a81A1 HIS 21 H -0.02 -0.01 -0.44 -0.55 8.41 7.39 2a81A1 HIS 21 HA -0.03 0.05 0.60 -0.75 4.63 4.50 2a81A1 HIS 21 HB2 -0.04 -0.00 0.00 -0.04 3.26 3.18 2a81A1 HIS 21 HB3 -0.02 -0.06 0.13 -0.04 3.20 3.21 2a81A1 HIS 21 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 2a81A1 HIS 21 HE1 0.14 0.02 -0.04 -0.04 7.75 7.82 2a81A1 ASN 22 H -0.07 0.53 -0.38 -0.55 8.53 8.07 2a81A1 ASN 22 HA -0.18 -0.02 0.32 -0.75 4.76 4.12 2a81A1 ASN 22 HB2 -0.21 0.16 -0.43 -0.04 2.88 2.35 2a81A1 ASN 22 HB3 -0.40 -0.04 0.16 -0.04 2.79 2.47 2a81A1 ASN 22 HD21 -0.17 0.48 0.15 -0.04 7.03 7.45 2a81A1 ASN 22 HD22 -0.18 0.31 0.07 -0.04 7.74 7.91 2a81A1 PRO 23 HA -0.15 0.28 0.44 -0.51 4.44 4.50 2a81A1 PRO 23 HB2 -0.15 -0.10 -0.28 -0.04 2.28 1.70 2a81A1 PRO 23 HB3 -0.10 0.07 -0.09 -0.04 2.02 1.86 2a81A1 PRO 23 HG2 -1.01 -0.05 0.02 -0.04 2.03 0.95 2a81A1 PRO 23 HG3 -0.24 0.00 -0.02 -0.04 2.03 1.74 2a81A1 PRO 23 HD2 -0.53 0.09 0.11 -0.04 3.68 3.30 2a81A1 PRO 23 HD3 -0.14 -0.02 -0.29 -0.04 3.65 3.15 2a81A1 PHE 24 H 0.06 0.73 0.21 -0.55 8.34 8.79 2a81A1 PHE 24 HA -0.11 0.15 0.58 -0.75 4.62 4.49 2a81A1 PHE 24 HB2 -0.02 -0.10 -0.05 -0.04 3.15 2.94 2a81A1 PHE 24 HB3 -0.05 -0.03 0.03 -0.04 3.06 2.98 2a81A1 PHE 24 HD2 -0.12 -0.12 -0.15 -0.04 7.28 6.85 2a81A1 PHE 24 HE2 -0.39 0.02 -0.12 -0.04 7.38 6.85 2a81A1 PHE 24 HZ -1.54 0.07 -0.08 -0.04 7.32 5.73 2a81A1 SER 25 H -0.00 0.42 0.18 -0.55 8.46 8.51 2a81A1 SER 25 HA 0.10 0.08 0.79 -0.75 4.49 4.70 2a81A1 SER 25 HB2 0.12 -0.01 0.18 -0.04 3.95 4.20 2a81A1 SER 25 HB3 0.17 0.10 0.11 -0.04 3.93 4.27 2a81A1 ARG 26 H 0.09 0.18 0.16 -0.55 8.46 8.33 2a81A1 ARG 26 HA 0.07 0.12 0.40 -0.75 4.34 4.18 2a81A1 ARG 26 HB2 0.07 0.06 0.12 -0.04 1.90 2.11 2a81A1 ARG 26 HB3 0.05 -0.03 0.15 -0.04 1.80 1.94 2a81A1 ARG 26 HG2 0.03 0.02 -0.34 -0.04 1.67 1.34 2a81A1 ARG 26 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 2a81A1 ARG 26 HD2 0.03 -0.02 0.00 -0.04 3.22 3.20 2a81A1 ARG 26 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 2a81A1 THR 27 H 0.06 0.04 -0.16 -0.55 8.28 7.68 2a81A1 THR 27 HA 0.02 0.13 0.43 -0.75 4.39 4.21 2a81A1 THR 27 HB 0.03 -0.02 0.02 -0.04 4.32 4.31 2a81A1 THR 27 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 2a81A1 LEU 28 H 0.09 0.01 -0.27 -0.55 8.37 7.66 2a81A1 LEU 28 HA 0.02 0.14 0.38 -0.75 4.35 4.13 2a81A1 LEU 28 HB2 0.10 -0.04 0.12 -0.04 1.64 1.77 2a81A1 LEU 28 HB3 0.06 -0.02 0.17 -0.04 1.64 1.81 2a81A1 LEU 28 HG -0.14 0.00 -0.20 -0.04 1.64 1.26 2a81A1 LEU 28 HD13 -0.11 -0.01 0.00 -0.04 0.93 0.77 2a81A1 LEU 28 HD23 -0.50 -0.01 -0.15 -0.04 0.89 0.20 2a81A1 GLU 29 H 0.14 0.43 -0.15 -0.55 8.60 8.48 2a81A1 GLU 29 HA 0.08 0.04 0.33 -0.75 4.29 3.99 2a81A1 GLU 29 HB2 0.02 0.10 0.13 -0.04 2.09 2.30 2a81A1 GLU 29 HB3 -0.05 0.03 -0.06 -0.04 1.99 1.87 2a81A1 GLU 29 HG2 -0.20 0.02 -0.05 -0.04 2.34 2.06 2a81A1 GLU 29 HG3 0.10 0.03 -0.08 -0.04 2.34 2.35 2a81A1 THR 30 H 0.03 0.41 -0.23 -0.55 8.28 7.94 2a81A1 THR 30 HA 0.01 -0.00 0.26 -0.75 4.39 3.90 2a81A1 THR 30 HB 0.01 0.17 0.16 -0.04 4.32 4.62 2a81A1 THR 30 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.12 2a81A1 SER 31 H 0.02 0.46 -0.15 -0.55 8.46 8.25 2a81A1 SER 31 HA 0.01 -0.01 0.33 -0.75 4.49 4.06 2a81A1 SER 31 HB2 -0.01 0.06 -0.02 -0.04 3.95 3.94 2a81A1 SER 31 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.82 2a81A1 VAL 32 H 0.05 0.65 -0.14 -0.55 8.24 8.24 2a81A1 VAL 32 HA 0.08 -0.02 0.29 -0.75 4.13 3.73 2a81A1 VAL 32 HB 0.12 0.11 0.13 -0.04 2.12 2.44 2a81A1 VAL 32 HG13 0.25 -0.01 -0.14 -0.04 0.97 1.02 2a81A1 VAL 32 HG23 0.07 0.01 -0.04 -0.04 0.95 0.94 2a81A1 LYS 33 H 0.04 0.65 -0.10 -0.55 8.42 8.46 2a81A1 LYS 33 HA 0.05 0.06 0.45 -0.75 4.32 4.12 2a81A1 LYS 33 HB2 0.01 0.07 0.10 -0.04 1.87 2.01 2a81A1 LYS 33 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 2a81A1 LYS 33 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 2a81A1 LYS 33 HG3 -0.01 0.15 -0.09 -0.04 1.46 1.48 2a81A1 LYS 33 HD2 -0.03 0.03 -0.13 -0.04 1.69 1.52 2a81A1 LYS 33 HD3 -0.07 -0.05 -0.23 -0.04 1.68 1.29 2a81A1 LYS 33 HE2 -0.04 -0.09 -0.24 -0.04 2.99 2.58 2a81A1 LYS 33 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.85 2a81A1 ASP 34 H 0.03 0.71 -0.04 -0.55 8.40 8.55 2a81A1 ASP 34 HA 0.02 -0.01 0.39 -0.75 4.63 4.27 2a81A1 ASP 34 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 2a81A1 ASP 34 HB3 0.02 -0.07 0.01 -0.04 2.70 2.62 2a81A1 ALA 35 H 0.04 0.66 -0.11 -0.55 8.40 8.45 2a81A1 ALA 35 HA 0.04 -0.01 0.43 -0.75 4.34 4.05 2a81A1 ALA 35 HB3 0.06 0.02 0.00 -0.04 1.41 1.45 2a81A1 LEU 36 H 0.06 0.50 -0.22 -0.55 8.37 8.17 2a81A1 LEU 36 HA 0.06 0.00 0.47 -0.75 4.35 4.12 2a81A1 LEU 36 HB2 0.06 0.15 0.19 -0.04 1.64 2.00 2a81A1 LEU 36 HB3 0.03 0.06 -0.07 -0.04 1.64 1.62 2a81A1 LEU 36 HG 0.02 0.05 -0.03 -0.04 1.64 1.64 2a81A1 LEU 36 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.94 2a81A1 LEU 36 HD23 0.12 0.02 -0.19 -0.04 0.89 0.80 2a81A1 ALA 37 H 0.03 0.49 -0.17 -0.55 8.40 8.20 2a81A1 ALA 37 HA 0.01 0.05 0.40 -0.75 4.34 4.05 2a81A1 ALA 37 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2a81A1 ARG 38 H 0.03 0.56 -0.07 -0.55 8.46 8.42 2a81A1 ARG 38 HA 0.02 -0.02 0.37 -0.75 4.34 3.96 2a81A1 ARG 38 HB2 0.03 0.12 0.15 -0.04 1.90 2.16 2a81A1 ARG 38 HB3 0.03 -0.05 -0.06 -0.04 1.80 1.68 2a81A1 ARG 38 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 2a81A1 ARG 38 HG3 0.02 0.12 0.07 -0.04 1.67 1.84 2a81A1 ARG 38 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2a81A1 ARG 38 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.12 2a81A1 ALA 39 H 0.03 0.53 -0.25 -0.55 8.40 8.16 2a81A1 ALA 39 HA 0.03 -0.04 0.40 -0.75 4.34 3.97 2a81A1 ALA 39 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 2a81A1 ASN 40 H 0.02 0.53 -0.17 -0.55 8.53 8.36 2a81A1 ASN 40 HA 0.02 0.04 0.46 -0.75 4.76 4.53 2a81A1 ASN 40 HB2 0.02 0.09 0.15 -0.04 2.88 3.09 2a81A1 ASN 40 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 2a81A1 ASN 40 HD21 0.01 0.01 0.08 -0.04 7.03 7.09 2a81A1 ASN 40 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2a81A1 ALA 41 H 0.02 0.50 -0.14 -0.55 8.40 8.23 2a81A1 ALA 41 HA 0.01 0.03 0.47 -0.75 4.34 4.10 2a81A1 ALA 41 HB3 0.01 -0.04 0.07 -0.04 1.41 1.42 2a81A1 ASP 42 H 0.02 0.35 -0.42 -0.55 8.40 7.79 2a81A1 ASP 42 HA 0.01 -0.06 0.61 -0.75 4.63 4.44 2a81A1 ASP 42 HB2 0.02 0.13 0.09 -0.04 2.71 2.90 2a81A1 ASP 42 HB3 0.02 0.10 0.17 -0.04 2.70 2.94 2a81A1 ASP 43 H 0.01 0.08 0.21 -0.55 8.40 8.16 2a81A1 ASP 43 HA 0.01 0.28 0.51 -0.75 4.63 4.68 2a81A1 ASP 43 HB2 0.01 -0.10 0.10 -0.04 2.71 2.68 2a81A1 ASP 43 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2a81A1 SER 44 H 0.01 -0.01 -0.12 -0.55 8.46 7.79 2a81A1 SER 44 HA 0.01 0.04 0.48 -0.75 4.49 4.27 2a81A1 SER 44 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 2a81A1 SER 44 HB3 0.01 -0.07 0.05 -0.04 3.93 3.89 2a81A1 VAL 45 H 0.01 0.17 -0.50 -0.55 8.24 7.37 2a81A1 VAL 45 HA -0.00 0.15 0.73 -0.75 4.13 4.25 2a81A1 VAL 45 HB 0.01 0.43 0.19 -0.04 2.12 2.71 2a81A1 VAL 45 HG13 0.00 -0.07 -0.02 -0.04 0.97 0.84 2a81A1 VAL 45 HG23 0.01 -0.08 -0.04 -0.04 0.95 0.80 2a81A1 ARG 46 H -0.03 0.65 0.41 -0.55 8.46 8.94 2a81A1 ARG 46 HA -0.03 0.22 0.87 -0.75 4.34 4.65 2a81A1 ARG 46 HB2 -0.03 -0.07 0.09 -0.04 1.90 1.84 2a81A1 ARG 46 HB3 -0.07 -0.00 0.13 -0.04 1.80 1.82 2a81A1 ARG 46 HG2 -0.02 -0.00 0.14 -0.04 1.67 1.75 2a81A1 ARG 46 HG3 -0.01 0.10 -0.14 -0.04 1.67 1.58 2a81A1 ARG 46 HD2 -0.03 0.20 0.10 -0.04 3.22 3.45 2a81A1 ARG 46 HD3 -0.00 -0.11 0.04 -0.04 3.22 3.11 2a81A1 ALA 47 H -0.05 0.24 0.30 -0.55 8.40 8.35 2a81A1 ALA 47 HA -0.06 0.22 0.51 -0.75 4.34 4.25 2a81A1 ALA 47 HB3 -0.13 -0.01 -0.05 -0.04 1.41 1.18 2a81A1 VAL 48 H 0.01 0.66 0.26 -0.55 8.24 8.62 2a81A1 VAL 48 HA 0.03 0.27 1.16 -0.75 4.13 4.84 2a81A1 VAL 48 HB 0.09 0.04 0.11 -0.04 2.12 2.33 2a81A1 VAL 48 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.88 2a81A1 VAL 48 HG23 0.04 0.00 -0.22 -0.04 0.95 0.73 2a81A1 VAL 49 H 0.07 0.65 0.40 -0.55 8.24 8.81 2a81A1 VAL 49 HA 0.11 0.28 1.04 -0.75 4.13 4.80 2a81A1 VAL 49 HB 0.04 -0.06 0.07 -0.04 2.12 2.13 2a81A1 VAL 49 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 2a81A1 VAL 49 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.61 2a81A1 VAL 50 H 0.15 0.62 0.38 -0.55 8.24 8.84 2a81A1 VAL 50 HA 0.23 0.32 1.08 -0.75 4.13 5.01 2a81A1 VAL 50 HB 0.23 0.01 0.17 -0.04 2.12 2.49 2a81A1 VAL 50 HG13 0.39 -0.01 -0.12 -0.04 0.97 1.19 2a81A1 VAL 50 HG23 0.45 0.01 -0.09 -0.04 0.95 1.27 2a81A1 TYR 51 H 0.23 0.63 0.40 -0.55 8.29 9.00 2a81A1 TYR 51 HA 0.23 0.23 0.99 -0.75 4.56 5.26 2a81A1 TYR 51 HB2 0.09 0.00 -0.30 -0.04 3.06 2.81 2a81A1 TYR 51 HB3 0.09 0.05 -0.07 -0.04 2.98 3.02 2a81A1 TYR 51 HD2 0.08 0.21 -0.02 -0.04 7.15 7.38 2a81A1 TYR 51 HE2 0.04 -0.02 -0.14 -0.04 6.85 6.69 2a81A1 GLY 52 H -0.07 0.21 0.23 -0.55 8.43 8.24 2a81A1 GLY 52 HA2 -0.21 0.14 0.50 -0.51 4.01 3.93 2a81A1 GLY 52 HA3 -0.17 0.05 0.07 -0.51 4.01 3.44 2a81A1 GLY 53 H -1.80 -0.11 -0.24 -0.55 8.43 5.74 2a81A1 GLY 53 HA2 -0.26 -0.07 0.23 -0.51 4.01 3.41 2a81A1 GLY 53 HA3 -0.19 0.35 0.72 -0.51 4.01 4.39 2a81A1 ALA 54 H 0.09 0.13 0.06 -0.55 8.40 8.15 2a81A1 ALA 54 HA 0.12 -0.05 0.50 -0.75 4.34 4.16 2a81A1 ALA 54 HB3 0.09 0.02 0.07 -0.04 1.41 1.54 2a81A1 GLU 55 H 0.02 0.04 0.17 -0.55 8.60 8.28 2a81A1 GLU 55 HA -0.02 -0.07 0.29 -0.75 4.29 3.74 2a81A1 GLU 55 HB2 -0.02 0.21 0.06 -0.04 2.09 2.30 2a81A1 GLU 55 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.06 2a81A1 GLU 55 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.21 2a81A1 GLU 55 HG3 0.01 0.00 -0.36 -0.04 2.34 1.95 2a81A1 ARG 56 H -0.08 0.31 -0.28 -0.55 8.46 7.85 2a81A1 ARG 56 HA -0.14 0.07 0.76 -0.75 4.34 4.27 2a81A1 ARG 56 HB2 -0.16 -0.03 -0.49 -0.04 1.90 1.17 2a81A1 ARG 56 HB3 -0.14 0.26 -0.01 -0.04 1.80 1.87 2a81A1 ARG 56 HG2 -0.10 -0.09 0.00 -0.04 1.67 1.44 2a81A1 ARG 56 HG3 -0.07 0.05 -0.58 -0.04 1.67 1.03 2a81A1 ARG 56 HD2 -0.03 -0.10 -0.05 -0.04 3.22 3.00 2a81A1 ARG 56 HD3 -0.06 -0.21 -0.08 -0.04 3.22 2.84 2a81A1 SER 57 H -0.10 0.31 0.13 -0.55 8.46 8.25 2a81A1 SER 57 HA 0.03 0.03 0.58 -0.75 4.49 4.37 2a81A1 SER 57 HB2 0.16 0.02 0.13 -0.04 3.95 4.22 2a81A1 SER 57 HB3 0.18 0.19 0.18 -0.04 3.93 4.44 2a81A1 PHE 58 H 0.13 0.43 0.27 -0.55 8.34 8.61 2a81A1 PHE 58 HA -0.09 -0.05 0.54 -0.75 4.62 4.26 2a81A1 PHE 58 HB2 -0.08 -0.10 0.20 -0.04 3.15 3.12 2a81A1 PHE 58 HB3 -0.07 -0.02 0.11 -0.04 3.06 3.04 2a81A1 PHE 58 HD2 0.04 -0.06 0.00 -0.04 7.28 7.22 2a81A1 PHE 58 HE2 0.20 0.09 -0.15 -0.04 7.38 7.48 2a81A1 PHE 58 HZ -0.18 0.06 -0.10 -0.04 7.32 7.05 2a81A1 SER 59 H 0.13 0.35 0.13 -0.55 8.46 8.53 2a81A1 SER 59 HA -0.16 0.34 0.12 -0.75 4.49 4.04 2a81A1 SER 59 HB2 -0.58 0.26 0.38 -0.04 3.95 3.98 2a81A1 SER 59 HB3 -0.03 -0.17 0.08 -0.04 3.93 3.76 2a81A1 ALA 60 H -0.01 0.71 0.04 -0.55 8.40 8.59 2a81A1 ALA 60 HA 0.07 -0.04 0.63 -0.75 4.34 4.25 2a81A1 ALA 60 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 2a81A1 GLY 61 H 0.14 0.19 -0.65 -0.55 8.43 7.56 2a81A1 GLY 61 HA2 0.26 -0.14 0.40 -0.51 4.01 4.02 2a81A1 GLY 61 HA3 0.19 0.04 0.51 -0.51 4.01 4.24 2a81A1 GLY 62 H 0.24 0.02 0.18 -0.55 8.43 8.32 2a81A1 GLY 62 HA2 0.25 0.14 0.51 -0.51 4.01 4.40 2a81A1 GLY 62 HA3 0.28 0.05 0.35 -0.51 4.01 4.18 2a81A1 ASP 63 H 0.15 0.36 0.09 -0.55 8.40 8.46 2a81A1 ASP 63 HA 0.07 0.15 0.53 -0.75 4.63 4.62 2a81A1 ASP 63 HB2 0.05 0.08 -0.11 -0.04 2.71 2.69 2a81A1 ASP 63 HB3 0.06 -0.09 0.22 -0.04 2.70 2.85 2a81A1 PHE 64 H 0.23 0.31 0.18 -0.55 8.34 8.50 2a81A1 PHE 64 HA -0.01 0.05 0.35 -0.75 4.62 4.25 2a81A1 PHE 64 HB2 -0.01 0.06 0.14 -0.04 3.15 3.30 2a81A1 PHE 64 HB3 -0.02 0.03 -0.04 -0.04 3.06 2.99 2a81A1 PHE 64 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.20 2a81A1 PHE 64 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.35 2a81A1 PHE 64 HZ -0.07 0.09 0.00 -0.04 7.32 7.30 2a81A1 ASN 65 H 0.10 -0.01 -0.42 -0.55 8.53 7.66 2a81A1 ASN 65 HA 0.02 0.15 0.49 -0.75 4.76 4.67 2a81A1 ASN 65 HB2 0.04 -0.09 -0.01 -0.04 2.88 2.78 2a81A1 ASN 65 HB3 0.02 0.08 -0.02 -0.04 2.79 2.84 2a81A1 ASN 65 HD21 0.06 0.04 -0.01 -0.04 7.03 7.08 2a81A1 ASN 65 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.74 2a81A1 GLU 66 H -0.02 0.05 -0.10 -0.55 8.60 7.99 2a81A1 GLU 66 HA -0.10 0.12 0.58 -0.75 4.29 4.13 2a81A1 VAL 67 H -0.20 0.43 -0.04 -0.55 8.24 7.88 2a81A1 VAL 67 HA -0.54 0.02 0.12 -0.75 4.13 2.98 2a81A1 LYS 68 H -0.47 0.41 -0.01 -0.55 8.42 7.80 2a81A1 LYS 68 HA -0.39 0.05 0.46 -0.75 4.32 3.69 2a81A1 GLN 69 H -0.16 0.29 -0.55 -0.55 8.47 7.50 2a81A1 GLN 69 HA -0.08 0.08 0.66 -0.75 4.36 4.26 2a81A1 GLN 69 HB2 -0.06 -0.00 0.13 -0.04 2.15 2.17 2a81A1 GLN 69 HB3 -0.08 0.07 0.22 -0.04 2.02 2.19 2a81A1 LEU 70 H -0.10 0.40 -0.51 -0.55 8.37 7.61 2a81A1 LEU 70 HA -0.05 0.00 0.92 -0.75 4.35 4.47 2a81A1 LEU 70 HB2 0.11 0.23 0.15 -0.04 1.64 2.09 2a81A1 LEU 70 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.46 2a81A1 LEU 70 HG -0.32 0.19 -0.28 -0.04 1.64 1.18 2a81A1 LEU 70 HD13 -0.85 -0.05 -0.09 -0.04 0.93 -0.09 2a81A1 LEU 70 HD23 -0.14 -0.02 -0.16 -0.04 0.89 0.52 2a81A1 SER 71 H -0.01 -0.03 0.13 -0.55 8.46 8.01 2a81A1 SER 71 HA 0.06 0.33 0.92 -0.75 4.49 5.04 2a81A1 ARG 72 H -0.00 0.05 0.18 -0.55 8.46 8.13 2a81A1 ARG 72 HA 0.00 0.10 0.45 -0.75 4.34 4.14 2a81A1 ARG 72 HB2 -0.01 -0.03 0.16 -0.04 1.90 1.98 2a81A1 ARG 72 HB3 -0.00 -0.13 0.12 -0.04 1.80 1.75 2a81A1 SER 73 H 0.00 0.16 0.24 -0.55 8.46 8.32 2a81A1 SER 73 HA -0.00 0.21 0.63 -0.75 4.49 4.58 2a81A1 SER 73 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 2a81A1 SER 73 HB3 0.00 0.04 0.08 -0.04 3.93 4.01 2a81A1 GLU 74 H 0.00 0.11 0.04 -0.55 8.60 8.21 2a81A1 ASP 75 H -0.00 0.04 -0.50 -0.55 8.40 7.40 2a81A1 ASP 75 HA 0.01 0.06 0.25 -0.75 4.63 4.20 2a81A1 ASP 75 HB2 -0.02 0.16 0.01 -0.04 2.71 2.82 2a81A1 ASP 75 HB3 -0.03 0.05 -0.03 -0.04 2.70 2.66 2a81A1 ILE 76 H -0.01 0.34 -0.22 -0.55 8.25 7.82 2a81A1 ILE 76 HA 0.04 0.05 0.50 -0.75 4.18 4.02 2a81A1 ILE 76 HB -0.04 0.04 0.13 -0.04 1.89 1.98 2a81A1 ILE 76 HG12 -0.30 -0.03 -0.10 -0.04 1.49 1.02 2a81A1 ILE 76 HG13 -0.07 -0.08 -0.14 -0.04 1.21 0.88 2a81A1 ILE 76 HG23 -0.13 -0.01 -0.24 -0.04 0.93 0.51 2a81A1 ILE 76 HD13 -0.04 0.05 -0.14 -0.04 0.88 0.71 2a81A1 GLU 77 H 0.01 0.70 0.04 -0.55 8.60 8.81 2a81A1 GLU 77 HA 0.00 0.00 0.46 -0.75 4.29 4.00 2a81A1 GLU 78 H 0.03 0.47 -0.25 -0.55 8.60 8.31 2a81A1 GLU 78 HA -0.01 0.02 0.28 -0.75 4.29 3.83 2a81A1 GLU 78 HB2 0.01 -0.03 0.07 -0.04 2.09 2.09 2a81A1 GLU 78 HB3 0.02 0.13 0.12 -0.04 1.99 2.21 2a81A1 GLU 78 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 2a81A1 GLU 78 HG3 0.08 0.13 -0.08 -0.04 2.34 2.43 2a81A1 TRP 79 H 0.20 0.35 -0.36 -0.55 7.97 7.60 2a81A1 TRP 79 HA -0.08 -0.02 0.49 -0.75 4.62 4.25 2a81A1 TRP 79 HB2 -0.08 0.09 0.16 -0.04 3.23 3.36 2a81A1 TRP 79 HB3 -0.14 0.20 0.21 -0.04 3.23 3.47 2a81A1 TRP 79 HD1 -0.06 -0.03 0.04 -0.04 7.22 7.14 2a81A1 TRP 79 HE1 -0.04 -0.07 0.00 -0.04 10.20 10.05 2a81A1 TRP 79 HE3 -0.33 0.12 -0.01 -0.04 7.59 7.33 2a81A1 TRP 79 HZ2 0.01 -0.10 -0.02 -0.04 7.44 7.29 2a81A1 TRP 79 HZ3 -0.63 -0.01 -0.03 -0.04 7.13 6.43 2a81A1 TRP 79 HH2 0.02 -0.03 -0.02 -0.04 7.19 7.13 2a81A1 ILE 80 H -0.05 0.56 -0.11 -0.55 8.25 8.11 2a81A1 ILE 80 HA -0.70 -0.04 0.41 -0.75 4.18 3.09 2a81A1 ILE 80 HG12 -0.10 0.20 0.05 -0.04 1.49 1.59 2a81A1 ILE 80 HG13 -0.12 -0.03 -0.11 -0.04 1.21 0.90 2a81A1 ILE 80 HD13 -0.80 -0.04 -0.06 -0.04 0.88 -0.06 2a81A1 ASP 81 H -0.12 0.38 -0.16 -0.55 8.40 7.96 2a81A1 ASP 81 HA -0.13 0.01 0.42 -0.75 4.63 4.18 2a81A1 ASP 81 HB2 -0.07 0.15 0.15 -0.04 2.71 2.90 2a81A1 ASP 81 HB3 -0.08 -0.02 -0.00 -0.04 2.70 2.56 2a81A1 ARG 82 H -0.14 0.49 -0.18 -0.55 8.46 8.06 2a81A1 ARG 82 HA -0.13 0.01 0.35 -0.75 4.34 3.81 2a81A1 ARG 82 HB2 -0.15 0.19 0.22 -0.04 1.90 2.12 2a81A1 ARG 82 HB3 -0.12 -0.08 -0.01 -0.04 1.80 1.55 2a81A1 ARG 82 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.59 2a81A1 ARG 82 HG3 -0.01 0.22 0.07 -0.04 1.67 1.91 2a81A1 ARG 82 HD2 0.02 -0.05 0.01 -0.04 3.22 3.15 2a81A1 ARG 82 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 2a81A1 VAL 83 H -0.48 0.53 -0.10 -0.55 8.24 7.64 2a81A1 VAL 83 HA -0.58 -0.03 0.33 -0.75 4.13 3.09 2a81A1 VAL 83 HB -0.62 0.16 0.19 -0.04 2.12 1.80 2a81A1 VAL 83 HG13 -0.58 -0.03 -0.14 -0.04 0.97 0.19 2a81A1 VAL 83 HG23 -0.95 0.03 0.04 -0.04 0.95 0.03 2a81A1 ILE 84 H -0.34 0.57 -0.10 -0.55 8.25 7.83 2a81A1 ILE 84 HA -0.21 -0.01 0.37 -0.75 4.18 3.58 2a81A1 ILE 84 HB -0.15 0.08 0.13 -0.04 1.89 1.91 2a81A1 ILE 84 HG12 -0.20 0.17 0.09 -0.04 1.49 1.51 2a81A1 ILE 84 HG13 -0.10 -0.02 -0.01 -0.04 1.21 1.03 2a81A1 ILE 84 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.67 2a81A1 ILE 84 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2a81A1 ASP 85 H -0.19 0.65 -0.05 -0.55 8.40 8.27 2a81A1 ASP 85 HA -0.10 -0.01 0.37 -0.75 4.63 4.14 2a81A1 ASP 85 HB2 -0.14 0.16 0.14 -0.04 2.71 2.83 2a81A1 ASP 85 HB3 -0.09 -0.05 -0.02 -0.04 2.70 2.50 2a81A1 LEU 86 H -0.28 0.50 -0.30 -0.55 8.37 7.75 2a81A1 LEU 86 HA -0.08 0.01 0.44 -0.75 4.35 3.96 2a81A1 LEU 86 HB2 -0.35 0.05 0.12 -0.04 1.64 1.42 2a81A1 LEU 86 HB3 -0.48 0.09 0.10 -0.04 1.64 1.31 2a81A1 LEU 86 HG -0.28 -0.08 -0.00 -0.04 1.64 1.24 2a81A1 LEU 86 HD13 -0.94 -0.02 -0.06 -0.04 0.93 -0.13 2a81A1 LEU 86 HD23 0.10 0.01 -0.08 -0.04 0.89 0.89 2a81A1 TYR 87 H -0.35 0.39 -0.03 -0.55 8.29 7.76 2a81A1 TYR 87 HA -0.06 0.03 0.37 -0.75 4.56 4.15 2a81A1 TYR 87 HB2 -0.14 0.06 0.14 -0.04 3.06 3.08 2a81A1 TYR 87 HB3 -0.18 0.02 0.00 -0.04 2.98 2.78 2a81A1 TYR 87 HD2 0.01 0.00 -0.08 -0.04 7.15 7.05 2a81A1 TYR 87 HE2 -0.01 -0.06 -0.07 -0.04 6.85 6.67 2a81A1 GLN 88 H -0.05 0.74 -0.06 -0.55 8.47 8.56 2a81A1 GLN 88 HA -0.11 0.03 0.44 -0.75 4.36 3.96 2a81A1 GLN 88 HB2 -0.06 0.09 0.07 -0.04 2.15 2.20 2a81A1 GLN 88 HB3 -0.06 -0.03 -0.02 -0.04 2.02 1.87 2a81A1 GLN 88 HG2 -0.07 0.16 -0.08 -0.04 2.40 2.38 2a81A1 GLN 88 HG3 -0.07 -0.08 -0.16 -0.04 2.39 2.04 2a81A1 GLN 88 HE21 -0.03 0.12 -0.04 -0.04 6.97 6.98 2a81A1 GLN 88 HE22 -0.05 -0.06 -0.12 -0.04 7.69 7.43 2a81A1 ALA 89 H -0.05 0.59 -0.22 -0.55 8.40 8.18 2a81A1 ALA 89 HA -0.03 -0.04 0.29 -0.75 4.34 3.80 2a81A1 ALA 89 HB3 -0.00 0.05 0.11 -0.04 1.41 1.53 2a81A1 VAL 90 H -0.07 0.31 -0.41 -0.55 8.24 7.52 2a81A1 VAL 90 HA -0.18 0.02 0.51 -0.75 4.13 3.72 2a81A1 VAL 90 HB -0.31 0.14 0.13 -0.04 2.12 2.03 2a81A1 VAL 90 HG13 -0.94 0.02 -0.22 -0.04 0.97 -0.21 2a81A1 VAL 90 HG23 -0.28 0.02 -0.02 -0.04 0.95 0.62 2a81A1 LEU 91 H -0.17 0.36 0.03 -0.55 8.37 8.03 2a81A1 LEU 91 HA -0.15 0.13 0.34 -0.75 4.35 3.91 2a81A1 LEU 91 HB2 -0.16 -0.02 0.15 -0.04 1.64 1.57 2a81A1 LEU 91 HB3 -0.15 -0.05 0.07 -0.04 1.64 1.46 2a81A1 LEU 91 HG -0.37 0.13 0.11 -0.04 1.64 1.47 2a81A1 LEU 91 HD13 -0.62 -0.06 -0.12 -0.04 0.93 0.09 2a81A1 LEU 91 HD23 -0.38 0.03 0.07 -0.04 0.89 0.57 2a81A1 ASN 92 H -0.08 0.41 -0.50 -0.55 8.53 7.82 2a81A1 ASN 92 HA -0.03 0.10 0.55 -0.75 4.76 4.62 2a81A1 ASN 92 HB2 -0.03 0.07 -0.05 -0.04 2.88 2.82 2a81A1 ASN 92 HB3 -0.02 -0.10 0.08 -0.04 2.79 2.71 2a81A1 ASN 92 HD21 -0.04 -0.14 -0.10 -0.04 7.03 6.71 2a81A1 ASN 92 HD22 -0.05 0.07 -0.34 -0.04 7.74 7.38 2a81A1 VAL 93 H -0.05 0.53 -0.33 -0.55 8.24 7.84 2a81A1 VAL 93 HA 0.00 -0.03 0.71 -0.75 4.13 4.06 2a81A1 VAL 93 HB -0.04 0.18 0.19 -0.04 2.12 2.41 2a81A1 VAL 93 HG13 0.02 -0.05 -0.14 -0.04 0.97 0.77 2a81A1 VAL 93 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 2a81A1 ASN 94 H 0.03 0.12 0.16 -0.55 8.53 8.29 2a81A1 ASN 94 HA 0.07 0.12 0.27 -0.75 4.76 4.46 2a81A1 LYS 95 H 0.07 0.04 -0.54 -0.55 8.42 7.43 2a81A1 LYS 95 HA 0.09 0.18 0.80 -0.75 4.32 4.63 2a81A1 LYS 95 HB2 0.01 -0.06 -0.20 -0.04 1.87 1.58 2a81A1 LYS 95 HB3 -0.03 0.21 -0.11 -0.04 1.79 1.81 2a81A1 LYS 95 HG2 0.03 0.02 -0.25 -0.04 1.46 1.23 2a81A1 LYS 95 HG3 0.04 -0.17 -0.15 -0.04 1.46 1.12 2a81A1 LYS 95 HD2 0.01 -0.08 -0.25 -0.04 1.69 1.33 2a81A1 LYS 95 HD3 -0.00 -0.01 -0.26 -0.04 1.68 1.36 2a81A1 LYS 95 HE2 0.02 -0.12 0.00 -0.04 2.99 2.85 2a81A1 LYS 95 HE3 0.02 -0.06 0.08 -0.04 2.99 2.99 2a81A1 PRO 96 HA 0.20 0.07 0.54 -0.51 4.44 4.74 2a81A1 PRO 96 HB2 -0.13 -0.10 0.05 -0.04 2.28 2.07 2a81A1 PRO 96 HB3 -0.11 -0.02 0.08 -0.04 2.02 1.92 2a81A1 PRO 96 HG2 -0.46 0.04 -0.17 -0.04 2.03 1.41 2a81A1 PRO 96 HG3 -1.31 0.05 0.04 -0.04 2.03 0.77 2a81A1 PRO 96 HD2 -0.19 0.35 0.38 -0.04 3.68 4.19 2a81A1 PRO 96 HD3 -0.40 0.15 0.24 -0.04 3.65 3.60 2a81A1 THR 97 H 0.15 0.14 0.24 -0.55 8.28 8.26 2a81A1 THR 97 HA 0.15 0.31 1.08 -0.75 4.39 5.18 2a81A1 THR 97 HB 0.21 -0.03 0.03 -0.04 4.32 4.49 2a81A1 THR 97 HG23 0.01 0.08 -0.14 -0.04 1.22 1.13 2a81A1 ILE 98 H 0.17 0.74 0.42 -0.55 8.25 9.03 2a81A1 ILE 98 HA 0.11 0.19 0.96 -0.75 4.18 4.69 2a81A1 ILE 98 HB 0.03 -0.07 0.06 -0.04 1.89 1.86 2a81A1 ILE 98 HG12 0.03 0.05 -0.17 -0.04 1.49 1.36 2a81A1 ILE 98 HG13 -0.00 0.06 -0.14 -0.04 1.21 1.08 2a81A1 ILE 98 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 2a81A1 ILE 98 HD13 0.04 0.02 -0.26 -0.04 0.88 0.64 2a81A1 ALA 99 H -0.12 0.58 0.34 -0.55 8.40 8.66 2a81A1 ALA 99 HA -0.37 0.20 1.10 -0.75 4.34 4.51 2a81A1 ALA 99 HB3 -0.98 0.01 0.14 -0.04 1.41 0.54 2a81A1 ALA 100 H 0.05 0.71 0.28 -0.55 8.40 8.89 2a81A1 ALA 100 HA -0.05 0.17 0.85 -0.75 4.34 4.56 2a81A1 ALA 100 HB3 0.07 -0.04 -0.01 -0.04 1.41 1.39 2a81A1 VAL 101 H -0.11 0.85 0.37 -0.55 8.24 8.79 2a81A1 VAL 101 HA -0.21 0.10 0.70 -0.75 4.13 3.98 2a81A1 VAL 101 HB -0.16 -0.02 0.14 -0.04 2.12 2.04 2a81A1 VAL 101 HG13 -0.48 -0.03 -0.25 -0.04 0.97 0.18 2a81A1 VAL 101 HG23 -0.85 0.05 -0.16 -0.04 0.95 -0.04 2a81A1 ASP 102 H 0.06 0.28 0.28 -0.55 8.40 8.47 2a81A1 ASP 102 HA -0.02 0.02 0.70 -0.75 4.63 4.57 2a81A1 ASP 102 HB2 0.14 0.00 -0.03 -0.04 2.71 2.78 2a81A1 ASP 102 HB3 0.01 0.26 0.04 -0.04 2.70 2.96 2a81A1 GLY 103 H -0.08 0.07 0.06 -0.55 8.43 7.93 2a81A1 GLY 103 HA2 -0.16 0.07 0.27 -0.51 4.01 3.68 2a81A1 GLY 103 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 2a81A1 TYR 104 H 0.14 0.10 0.25 -0.55 8.29 8.23 2a81A1 TYR 104 HA -0.07 0.34 0.91 -0.75 4.56 4.98 2a81A1 TYR 104 HB2 0.03 -0.05 0.07 -0.04 3.06 3.07 2a81A1 TYR 104 HB3 -0.01 -0.01 -0.11 -0.04 2.98 2.81 2a81A1 TYR 104 HD2 0.01 0.01 -0.10 -0.04 7.15 7.02 2a81A1 TYR 104 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 2a81A1 ALA 105 H -0.14 0.74 0.27 -0.55 8.40 8.73 2a81A1 ALA 105 HA 0.11 0.27 0.75 -0.75 4.34 4.71 2a81A1 ALA 105 HB3 -0.55 0.02 -0.04 -0.04 1.41 0.79 2a81A1 ILE 106 H 0.15 0.47 0.22 -0.55 8.25 8.54 2a81A1 ILE 106 HA 0.20 0.39 1.03 -0.75 4.18 5.05 2a81A1 ILE 106 HB 0.09 -0.05 -0.10 -0.04 1.89 1.79 2a81A1 ILE 106 HG12 0.05 0.05 -0.16 -0.04 1.49 1.40 2a81A1 ILE 106 HG13 0.10 -0.12 -0.34 -0.04 1.21 0.81 2a81A1 ILE 106 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 2a81A1 ILE 106 HD13 -0.25 0.02 -0.07 -0.04 0.88 0.54 2a81A1 GLY 107 H 0.24 0.70 0.38 -0.55 8.43 9.20 2a81A1 GLY 107 HA2 0.14 0.06 0.46 -0.51 4.01 4.15 2a81A1 GLY 107 HA3 0.17 -0.00 0.34 -0.51 4.01 4.01 2a81A1 MET 108 H 0.22 0.07 0.29 -0.55 8.47 8.50 2a81A1 MET 108 HA 0.26 0.08 0.45 -0.75 4.52 4.56 2a81A1 MET 108 HB2 0.21 -0.08 0.23 -0.04 2.15 2.47 2a81A1 MET 108 HB3 0.27 -0.04 0.06 -0.04 2.03 2.28 2a81A1 MET 108 HG2 0.10 0.07 0.04 -0.04 2.63 2.80 2a81A1 MET 108 HG3 0.08 0.01 0.06 -0.04 2.56 2.68 2a81A1 MET 108 HE3 -0.69 0.04 -0.03 -0.04 2.10 1.38 2a81A1 GLY 109 H 0.29 0.65 0.02 -0.55 8.43 8.85 2a81A1 GLY 109 HA2 0.50 0.12 0.46 -0.51 4.01 4.57 2a81A1 GLY 109 HA3 0.32 0.17 0.32 -0.51 4.01 4.31 2a81A1 PHE 110 H 0.41 0.08 -0.79 -0.55 8.34 7.49 2a81A1 PHE 110 HA 0.32 0.08 0.36 -0.75 4.62 4.62 2a81A1 PHE 110 HB2 0.18 0.01 -0.12 -0.04 3.15 3.19 2a81A1 PHE 110 HB3 0.15 0.11 -0.00 -0.04 3.06 3.28 2a81A1 PHE 110 HD2 0.18 0.03 -0.31 -0.04 7.28 7.14 2a81A1 PHE 110 HE2 -0.06 0.04 -0.15 -0.04 7.38 7.16 2a81A1 PHE 110 HZ -0.23 0.05 -0.10 -0.04 7.32 6.99 2a81A1 GLN 111 H 0.30 0.39 -0.27 -0.55 8.47 8.35 2a81A1 GLN 111 HA 0.06 0.07 0.19 -0.75 4.36 3.93 2a81A1 GLN 111 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 2a81A1 GLN 111 HB3 -0.49 0.03 -0.08 -0.04 2.02 1.44 2a81A1 GLN 111 HG2 -0.09 0.02 -0.03 -0.04 2.40 2.25 2a81A1 GLN 111 HG3 0.00 0.09 0.00 -0.04 2.39 2.44 2a81A1 GLN 111 HE21 0.08 -0.10 -0.09 -0.04 6.97 6.82 2a81A1 GLN 111 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 2a81A1 PHE 112 H 0.40 0.52 -0.12 -0.55 8.34 8.59 2a81A1 PHE 112 HA 0.14 0.02 0.35 -0.75 4.62 4.38 2a81A1 PHE 112 HB2 0.29 -0.01 0.11 -0.04 3.15 3.50 2a81A1 PHE 112 HB3 0.43 0.03 0.13 -0.04 3.06 3.61 2a81A1 PHE 112 HD2 0.29 -0.01 -0.12 -0.04 7.28 7.40 2a81A1 PHE 112 HE2 0.15 0.02 -0.11 -0.04 7.38 7.39 2a81A1 PHE 112 HZ 0.34 0.01 -0.09 -0.04 7.32 7.54 2a81A1 ALA 113 H 0.55 0.41 -0.41 -0.55 8.40 8.40 2a81A1 ALA 113 HA 0.31 -0.01 0.34 -0.75 4.34 4.22 2a81A1 ALA 113 HB3 0.25 0.02 0.06 -0.04 1.41 1.69 2a81A1 LEU 114 H 0.29 0.34 -0.24 -0.55 8.37 8.21 2a81A1 LEU 114 HA 0.26 0.08 0.38 -0.75 4.35 4.31 2a81A1 LEU 114 HB2 0.18 0.10 0.06 -0.04 1.64 1.94 2a81A1 LEU 114 HB3 0.28 -0.02 0.05 -0.04 1.64 1.91 2a81A1 LEU 114 HG 0.41 0.12 -0.00 -0.04 1.64 2.12 2a81A1 LEU 114 HD13 0.05 -0.07 -0.13 -0.04 0.93 0.74 2a81A1 LEU 114 HD23 0.25 0.00 -0.04 -0.04 0.89 1.07 2a81A1 MET 115 H 0.11 0.35 -0.55 -0.55 8.47 7.83 2a81A1 MET 115 HA -0.07 0.06 0.56 -0.75 4.52 4.31 2a81A1 MET 115 HB2 -0.36 0.12 0.07 -0.04 2.15 1.94 2a81A1 MET 115 HB3 -0.32 -0.04 0.09 -0.04 2.03 1.71 2a81A1 MET 115 HG2 -0.21 0.12 0.03 -0.04 2.63 2.53 2a81A1 MET 115 HG3 -0.13 -0.13 0.10 -0.04 2.56 2.36 2a81A1 MET 115 HE3 -0.39 -0.05 -0.13 -0.04 2.10 1.49 2a81A1 PHE 116 H 0.38 0.35 -0.26 -0.55 8.34 8.25 2a81A1 PHE 116 HA 0.01 0.07 0.44 -0.75 4.62 4.38 2a81A1 PHE 116 HB2 0.03 0.15 0.06 -0.04 3.15 3.36 2a81A1 PHE 116 HB3 0.04 0.01 0.01 -0.04 3.06 3.07 2a81A1 PHE 116 HD2 -0.03 0.04 -0.18 -0.04 7.28 7.07 2a81A1 PHE 116 HE2 -0.50 -0.03 -0.16 -0.04 7.38 6.65 2a81A1 PHE 116 HZ -0.03 -0.07 -0.08 -0.04 7.32 7.10 2a81A1 ASP 117 H 0.20 0.21 0.32 -0.55 8.40 8.58 2a81A1 ASP 117 HA 0.14 0.12 0.55 -0.75 4.63 4.69 2a81A1 ASP 117 HB2 0.18 -0.03 0.25 -0.04 2.71 3.06 2a81A1 ASP 117 HB3 0.18 -0.04 0.11 -0.04 2.70 2.91 2a81A1 GLN 118 H 0.18 0.39 0.22 -0.55 8.47 8.72 2a81A1 GLN 118 HA 0.09 0.21 0.75 -0.75 4.36 4.66 2a81A1 GLN 118 HB2 0.08 -0.05 -0.00 -0.04 2.15 2.13 2a81A1 GLN 118 HB3 0.05 -0.10 -0.03 -0.04 2.02 1.90 2a81A1 GLN 118 HG2 0.11 0.10 -0.49 -0.04 2.40 2.08 2a81A1 GLN 118 HG3 0.08 -0.04 -0.11 -0.04 2.39 2.27 2a81A1 GLN 118 HE21 0.04 0.01 0.02 -0.04 6.97 7.01 2a81A1 GLN 118 HE22 0.05 -0.07 -0.04 -0.04 7.69 7.59 2a81A1 ARG 119 H 0.04 0.18 0.16 -0.55 8.46 8.29 2a81A1 ARG 119 HA -0.05 0.21 1.02 -0.75 4.34 4.76 2a81A1 ARG 119 HB2 0.03 0.06 0.16 -0.04 1.90 2.10 2a81A1 ARG 119 HB3 0.01 -0.07 -0.00 -0.04 1.80 1.70 2a81A1 ARG 119 HG2 -0.07 -0.07 0.05 -0.04 1.67 1.54 2a81A1 ARG 119 HG3 0.05 0.10 -0.32 -0.04 1.67 1.46 2a81A1 ARG 119 HD2 0.08 -0.10 -0.08 -0.04 3.22 3.09 2a81A1 ARG 119 HD3 0.15 0.04 -0.37 -0.04 3.22 3.00 2a81A1 LEU 120 H -0.05 0.50 0.30 -0.55 8.37 8.57 2a81A1 LEU 120 HA -0.00 0.19 0.95 -0.75 4.35 4.73 2a81A1 LEU 120 HB2 -0.02 -0.07 -0.09 -0.04 1.64 1.42 2a81A1 LEU 120 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.54 2a81A1 LEU 120 HG -0.02 0.01 -0.11 -0.04 1.64 1.48 2a81A1 LEU 120 HD13 -0.02 0.03 -0.31 -0.04 0.93 0.58 2a81A1 LEU 120 HD23 0.00 -0.02 -0.35 -0.04 0.89 0.48 2a81A1 MET 121 H 0.01 0.61 0.31 -0.55 8.47 8.86 2a81A1 MET 121 HA -0.02 0.27 1.05 -0.75 4.52 5.07 2a81A1 MET 121 HB2 0.05 -0.02 0.08 -0.04 2.15 2.22 2a81A1 MET 121 HB3 0.14 0.01 -0.12 -0.04 2.03 2.02 2a81A1 MET 121 HG2 0.04 0.05 0.00 -0.04 2.63 2.68 2a81A1 MET 121 HG3 0.04 0.09 -0.28 -0.04 2.56 2.37 2a81A1 MET 121 HE3 0.11 0.03 -0.31 -0.04 2.10 1.90 2a81A1 ALA 122 H -0.00 0.51 0.33 -0.55 8.40 8.69 2a81A1 ALA 122 HA 0.00 0.28 0.67 -0.75 4.34 4.54 2a81A1 ALA 122 HB3 0.00 -0.05 0.15 -0.04 1.41 1.47 2a81A1 SER 123 H 0.00 0.50 0.30 -0.55 8.46 8.71 2a81A1 SER 123 HA 0.00 0.09 0.49 -0.75 4.49 4.31 2a81A1 SER 123 HB2 -0.00 0.05 0.04 -0.04 3.95 3.99 2a81A1 SER 123 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2a81A1 THR 124 H -0.01 -0.07 -0.22 -0.55 8.28 7.43 2a81A1 THR 124 HA -0.02 0.21 0.62 -0.75 4.39 4.44 2a81A1 THR 124 HB -0.03 0.07 0.16 -0.04 4.32 4.47 2a81A1 THR 124 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 2a81A1 ALA 125 H -0.03 0.34 -0.40 -0.55 8.40 7.76 2a81A1 ALA 125 HA -0.16 0.12 0.60 -0.75 4.34 4.15 2a81A1 ALA 125 HB3 -0.08 -0.01 -0.01 -0.04 1.41 1.27 2a81A1 ASN 126 H -0.22 0.64 0.25 -0.55 8.53 8.66 2a81A1 ASN 126 HA 0.04 0.34 0.77 -0.75 4.76 5.15 2a81A1 ASN 126 HB2 -0.24 -0.08 -0.06 -0.04 2.88 2.46 2a81A1 ASN 126 HB3 0.15 -0.00 -0.20 -0.04 2.79 2.69 2a81A1 ASN 126 HD21 0.05 -0.04 -0.23 -0.04 7.03 6.77 2a81A1 ASN 126 HD22 0.10 -0.05 -0.56 -0.04 7.74 7.19 2a81A1 PHE 127 H 0.21 0.59 0.26 -0.55 8.34 8.85 2a81A1 PHE 127 HA -0.15 0.19 0.97 -0.75 4.62 4.88 2a81A1 PHE 127 HB2 -0.27 0.01 0.13 -0.04 3.15 2.98 2a81A1 PHE 127 HB3 -0.94 0.00 -0.00 -0.04 3.06 2.08 2a81A1 PHE 127 HD2 -1.08 -0.03 -0.09 -0.04 7.28 6.04 2a81A1 PHE 127 HE2 -0.20 0.02 -0.11 -0.04 7.38 7.05 2a81A1 PHE 127 HZ -0.23 0.05 -0.13 -0.04 7.32 6.98 2a81A1 VAL 128 H 0.19 0.65 0.37 -0.55 8.24 8.89 2a81A1 VAL 128 HA 0.25 0.29 0.67 -0.75 4.13 4.58 2a81A1 VAL 128 HB 0.12 -0.14 -0.03 -0.04 2.12 2.04 2a81A1 VAL 128 HG13 0.08 0.05 -0.18 -0.04 0.97 0.88 2a81A1 VAL 128 HG23 0.17 0.01 -0.34 -0.04 0.95 0.75 2a81A1 MET 129 H 0.17 0.33 0.00 -0.55 8.47 8.43 2a81A1 MET 129 HA 0.11 -0.04 0.83 -0.75 4.52 4.66 2a81A1 MET 129 HB2 -0.16 0.06 -0.07 -0.04 2.15 1.93 2a81A1 MET 129 HB3 -0.07 0.09 0.14 -0.04 2.03 2.14 2a81A1 MET 129 HG2 -0.21 0.04 0.02 -0.04 2.63 2.44 2a81A1 MET 129 HG3 -0.05 -0.11 0.05 -0.04 2.56 2.41 2a81A1 MET 129 HE3 -0.70 0.03 -0.08 -0.04 2.10 1.31 2a81A1 PRO 130 HA -0.07 0.22 0.36 -0.51 4.44 4.44 2a81A1 PRO 130 HB2 -0.59 0.07 0.11 -0.04 2.28 1.83 2a81A1 PRO 130 HB3 -0.10 0.10 -0.04 -0.04 2.02 1.94 2a81A1 PRO 130 HG2 -0.29 0.06 -0.15 -0.04 2.03 1.61 2a81A1 PRO 130 HG3 -0.07 0.05 -0.08 -0.04 2.03 1.90 2a81A1 PRO 130 HD2 0.02 0.04 -0.01 -0.04 3.68 3.69 2a81A1 PRO 130 HD3 0.07 0.08 -0.32 -0.04 3.65 3.43 2a81A1 GLU 131 H -0.02 0.14 -0.43 -0.55 8.60 7.74 2a81A1 GLU 131 HA 0.02 0.02 0.25 -0.75 4.29 3.82 2a81A1 GLU 131 HB2 0.04 -0.03 0.03 -0.04 2.09 2.09 2a81A1 GLU 131 HB3 0.09 0.29 -0.29 -0.04 1.99 2.05 2a81A1 GLU 131 HG2 0.13 0.03 -0.01 -0.04 2.34 2.45 2a81A1 GLU 131 HG3 0.17 0.00 -0.04 -0.04 2.34 2.43 2a81A1 LEU 132 H 0.03 0.16 -0.02 -0.55 8.37 7.99 2a81A1 LEU 132 HA 0.06 0.14 0.29 -0.75 4.35 4.08 2a81A1 LEU 132 HB2 0.07 0.12 0.06 -0.04 1.64 1.85 2a81A1 LEU 132 HB3 0.07 0.04 0.02 -0.04 1.64 1.73 2a81A1 LEU 132 HG 0.05 -0.09 0.06 -0.04 1.64 1.62 2a81A1 LEU 132 HD13 0.17 0.04 -0.05 -0.04 0.93 1.04 2a81A1 LEU 132 HD23 0.06 0.04 -0.03 -0.04 0.89 0.91 2a81A1 LYS 133 H 0.02 0.08 -0.27 -0.55 8.42 7.69 2a81A1 LYS 133 HA 0.08 0.06 0.45 -0.75 4.32 4.16 2a81A1 LYS 133 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 2a81A1 LYS 133 HB3 0.02 0.13 0.08 -0.04 1.79 1.98 2a81A1 LYS 133 HG2 0.19 -0.02 -0.04 -0.04 1.46 1.55 2a81A1 LYS 133 HG3 0.09 0.01 0.05 -0.04 1.46 1.57 2a81A1 HIS 134 H 0.12 0.33 -0.28 -0.55 8.41 8.04 2a81A1 HIS 134 HA 0.04 0.10 0.46 -0.75 4.63 4.48 2a81A1 HIS 134 HB2 0.09 0.03 0.11 -0.04 3.26 3.45 2a81A1 HIS 134 HB3 0.11 -0.07 0.08 -0.04 3.20 3.28 2a81A1 HIS 134 HD2 0.14 -0.08 -0.05 -0.04 6.97 6.93 2a81A1 HIS 134 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 2a81A1 GLY 135 H 0.10 0.27 -0.16 -0.55 8.43 8.10 2a81A1 GLY 135 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 2a81A1 GLY 135 HA3 0.03 0.11 0.67 -0.51 4.01 4.31 2a81A1 ILE 136 H 0.11 0.38 -0.08 -0.55 8.25 8.10 2a81A1 ILE 136 HA 0.11 0.15 0.70 -0.75 4.18 4.39 2a81A1 ILE 136 HB 0.16 -0.14 -0.01 -0.04 1.89 1.87 2a81A1 ILE 136 HG12 0.14 0.07 -0.15 -0.04 1.49 1.51 2a81A1 ILE 136 HG13 0.17 -0.10 -0.05 -0.04 1.21 1.19 2a81A1 ILE 136 HG23 0.42 0.05 0.00 -0.04 0.93 1.36 2a81A1 ILE 136 HD13 -0.11 0.03 -0.17 -0.04 0.88 0.59 2a81A1 GLY 137 H 0.26 0.13 0.08 -0.55 8.43 8.36 2a81A1 GLY 137 HA2 -0.04 0.14 0.46 -0.51 4.01 4.06 2a81A1 GLY 137 HA3 -0.43 0.00 0.25 -0.51 4.01 3.33 2a81A1 CYS 138 H -0.03 0.18 0.09 -0.55 8.50 8.20 2a81A1 CYS 138 HA 0.12 0.10 0.73 -0.75 4.58 4.77 2a81A1 CYS 138 HB2 0.05 0.11 -0.28 -0.04 2.97 2.80 2a81A1 CYS 138 HB3 0.01 0.09 0.07 -0.04 2.97 3.11 2a81A1 SER 139 H 0.03 0.17 0.07 -0.55 8.46 8.18 2a81A1 SER 139 HA 0.02 0.17 0.48 -0.75 4.49 4.40 2a81A1 SER 139 HB2 0.04 0.10 -0.01 -0.04 3.95 4.04 2a81A1 SER 139 HB3 0.02 0.06 0.09 -0.04 3.93 4.06 2a81A1 VAL 140 H 0.12 0.06 -0.11 -0.55 8.24 7.75 2a81A1 VAL 140 HA 0.04 0.17 0.36 -0.75 4.13 3.94 2a81A1 VAL 140 HB 0.06 -0.07 0.00 -0.04 2.12 2.08 2a81A1 VAL 140 HG13 0.08 0.04 -0.13 -0.04 0.97 0.91 2a81A1 VAL 140 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2a81A1 GLY 141 H 0.05 -0.01 -0.29 -0.55 8.43 7.62 2a81A1 GLY 141 HA2 -0.05 0.09 0.34 -0.51 4.01 3.88 2a81A1 GLY 141 HA3 -0.05 0.03 0.23 -0.51 4.01 3.72 2a81A1 ALA 142 H -0.04 0.55 -0.13 -0.55 8.40 8.24 2a81A1 ALA 142 HA -0.12 0.01 0.36 -0.75 4.34 3.83 2a81A1 ALA 142 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 2a81A1 ALA 143 H 0.01 0.49 -0.34 -0.55 8.40 8.01 2a81A1 ALA 143 HA 0.05 -0.00 0.29 -0.75 4.34 3.93 2a81A1 ALA 143 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2a81A1 ILE 144 H 0.02 0.51 -0.09 -0.55 8.25 8.14 2a81A1 ILE 144 HA 0.14 0.06 0.36 -0.75 4.18 3.98 2a81A1 ILE 144 HB -0.02 -0.00 0.17 -0.04 1.89 2.00 2a81A1 ILE 144 HG12 0.10 0.06 -0.02 -0.04 1.49 1.59 2a81A1 ILE 144 HG13 0.04 -0.00 0.04 -0.04 1.21 1.26 2a81A1 ILE 144 HG23 0.15 0.01 -0.16 -0.04 0.93 0.90 2a81A1 ILE 144 HD13 -0.17 -0.04 -0.13 -0.04 0.88 0.50 2a81A1 LEU 145 H -0.04 0.63 -0.05 -0.55 8.37 8.36 2a81A1 LEU 145 HA 0.02 0.06 0.25 -0.75 4.35 3.92 2a81A1 LEU 145 HB2 -0.20 0.03 0.08 -0.04 1.64 1.50 2a81A1 LEU 145 HB3 -0.15 -0.01 0.04 -0.04 1.64 1.47 2a81A1 LEU 145 HG -0.19 -0.00 -0.11 -0.04 1.64 1.29 2a81A1 LEU 145 HD13 -0.25 0.01 -0.05 -0.04 0.93 0.60 2a81A1 LEU 145 HD23 -0.41 -0.02 -0.05 -0.04 0.89 0.36 2a81A1 GLY 146 H -0.01 0.71 -0.11 -0.55 8.43 8.47 2a81A1 GLY 146 HA2 0.01 0.12 0.30 -0.51 4.01 3.92 2a81A1 GLY 146 HA3 0.05 0.03 0.22 -0.51 4.01 3.81 2a81A1 PHE 147 H 0.14 0.45 -0.32 -0.55 8.34 8.06 2a81A1 PHE 147 HA -0.09 -0.03 0.41 -0.75 4.62 4.16 2a81A1 PHE 147 HB2 -0.09 -0.06 0.11 -0.04 3.15 3.07 2a81A1 PHE 147 HB3 -0.22 0.19 0.23 -0.04 3.06 3.22 2a81A1 PHE 147 HD2 -0.51 0.01 -0.14 -0.04 7.28 6.60 2a81A1 PHE 147 HE2 -0.42 0.01 -0.10 -0.04 7.38 6.83 2a81A1 PHE 147 HZ -0.12 0.01 -0.07 -0.04 7.32 7.09 2a81A1 THR 148 H 0.07 0.42 0.02 -0.55 8.28 8.24 2a81A1 THR 148 HA -0.24 0.11 0.53 -0.75 4.39 4.03 2a81A1 THR 148 HB 0.06 0.05 0.04 -0.04 4.32 4.43 2a81A1 THR 148 HG23 0.03 0.04 0.01 -0.04 1.22 1.25 2a81A1 HIS 149 H 0.05 0.36 -0.13 -0.55 8.41 8.15 2a81A1 HIS 149 HA -0.06 0.22 0.91 -0.75 4.63 4.95 2a81A1 HIS 149 HB2 -0.07 0.04 0.02 -0.04 3.26 3.22 2a81A1 HIS 149 HB3 -0.04 -0.10 0.10 -0.04 3.20 3.11 2a81A1 HIS 149 HD2 0.01 0.17 -0.01 -0.04 6.97 7.10 2a81A1 HIS 149 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 2a81A1 GLY 150 H -0.02 0.38 -0.03 -0.55 8.43 8.22 2a81A1 GLY 150 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 2a81A1 GLY 150 HA3 0.03 0.09 0.65 -0.51 4.01 4.26 2a81A1 PHE 151 H 0.17 0.16 0.19 -0.55 8.34 8.31 2a81A1 PHE 151 HA -0.02 0.10 0.44 -0.75 4.62 4.38 2a81A1 PHE 151 HB2 -0.01 0.08 0.16 -0.04 3.15 3.33 2a81A1 PHE 151 HB3 -0.00 -0.05 0.21 -0.04 3.06 3.17 2a81A1 PHE 151 HD2 0.00 0.01 -0.03 -0.04 7.28 7.22 2a81A1 PHE 151 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 2a81A1 PHE 151 HZ 0.05 0.01 -0.03 -0.04 7.32 7.31 2a81A1 SER 152 H 0.17 0.14 0.05 -0.55 8.46 8.28 2a81A1 SER 152 HA -0.10 0.04 0.22 -0.75 4.49 3.89 2a81A1 SER 152 HB2 0.06 0.04 0.05 -0.04 3.95 4.06 2a81A1 SER 152 HB3 0.15 0.01 0.10 -0.04 3.93 4.15 2a81A1 THR 153 H 0.01 0.15 -0.36 -0.55 8.28 7.53 2a81A1 THR 153 HA 0.06 0.04 0.46 -0.75 4.39 4.20 2a81A1 THR 153 HB 0.01 0.17 -0.10 -0.04 4.32 4.36 2a81A1 THR 153 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 2a81A1 MET 154 H -0.12 0.49 -0.24 -0.55 8.47 8.05 2a81A1 MET 154 HA -0.23 -0.02 0.36 -0.75 4.52 3.87 2a81A1 MET 154 HB2 -0.13 0.10 -0.26 -0.04 2.15 1.83 2a81A1 MET 154 HB3 -0.23 0.18 0.18 -0.04 2.03 2.12 2a81A1 MET 154 HG2 -0.24 -0.13 -0.04 -0.04 2.63 2.18 2a81A1 MET 154 HG3 -0.14 0.11 0.07 -0.04 2.56 2.55 2a81A1 MET 154 HE3 -0.21 0.02 0.00 -0.04 2.10 1.87 2a81A1 GLN 155 H -0.39 0.62 -0.10 -0.55 8.47 8.05 2a81A1 GLN 155 HA -0.69 -0.03 0.31 -0.75 4.36 3.19 2a81A1 GLN 155 HB2 -0.23 0.15 0.11 -0.04 2.15 2.14 2a81A1 GLN 155 HB3 -0.08 -0.01 -0.10 -0.04 2.02 1.79 2a81A1 GLN 155 HG2 -0.62 -0.05 -0.00 -0.04 2.40 1.70 2a81A1 GLN 155 HG3 -1.12 0.07 -0.12 -0.04 2.39 1.19 2a81A1 GLN 155 HE21 0.22 0.00 -0.03 -0.04 6.97 7.12 2a81A1 GLN 155 HE22 0.20 -0.02 -0.03 -0.04 7.69 7.80 2a81A1 GLU 156 H -0.11 0.48 -0.28 -0.55 8.60 8.15 2a81A1 GLU 156 HA 0.04 -0.01 0.35 -0.75 4.29 3.92 2a81A1 GLU 156 HB2 0.06 0.05 0.14 -0.04 2.09 2.29 2a81A1 GLU 156 HB3 0.06 0.17 0.18 -0.04 1.99 2.35 2a81A1 GLU 156 HG2 0.19 -0.03 -0.17 -0.04 2.34 2.29 2a81A1 GLU 156 HG3 0.10 -0.05 0.01 -0.04 2.34 2.36 2a81A1 ILE 157 H -0.17 0.56 -0.13 -0.55 8.25 7.97 2a81A1 ILE 157 HA -0.06 -0.03 0.31 -0.75 4.18 3.65 2a81A1 ILE 157 HB -0.27 0.11 0.18 -0.04 1.89 1.87 2a81A1 ILE 157 HG12 -0.44 -0.08 -0.02 -0.04 1.49 0.90 2a81A1 ILE 157 HG13 -0.53 0.06 0.03 -0.04 1.21 0.73 2a81A1 ILE 157 HG23 -0.17 -0.03 -0.15 -0.04 0.93 0.54 2a81A1 ILE 157 HD13 -0.67 0.00 -0.10 -0.04 0.88 0.07 2a81A1 ILE 158 H -0.25 0.65 0.06 -0.55 8.25 8.15 2a81A1 ILE 158 HA -0.10 0.07 0.48 -0.75 4.18 3.87 2a81A1 ILE 158 HB -0.13 -0.12 0.11 -0.04 1.89 1.71 2a81A1 ILE 158 HG12 -0.62 0.15 -0.01 -0.04 1.49 0.97 2a81A1 ILE 158 HG13 -0.54 0.07 -0.27 -0.04 1.21 0.43 2a81A1 ILE 158 HG23 -0.23 0.03 0.01 -0.04 0.93 0.71 2a81A1 ILE 158 HD13 -0.27 -0.04 -0.05 -0.04 0.88 0.48 2a81A1 TYR 159 H -0.14 0.52 -0.23 -0.55 8.29 7.89 2a81A1 TYR 159 HA -0.02 0.04 0.61 -0.75 4.56 4.44 2a81A1 TYR 159 HB2 -0.02 0.17 0.08 -0.04 3.06 3.25 2a81A1 TYR 159 HB3 -0.01 -0.05 0.02 -0.04 2.98 2.90 2a81A1 TYR 159 HD2 -0.03 0.01 -0.10 -0.04 7.15 6.99 2a81A1 TYR 159 HE2 -0.04 -0.04 -0.04 -0.04 6.85 6.68 2a81A1 GLN 160 H 0.07 0.50 -0.05 -0.55 8.47 8.45 2a81A1 GLN 160 HA 0.08 0.11 0.73 -0.75 4.36 4.52 2a81A1 GLN 160 HB2 0.07 0.10 0.12 -0.04 2.15 2.41 2a81A1 GLN 160 HB3 0.07 -0.11 -0.03 -0.04 2.02 1.92 2a81A1 GLN 160 HG2 0.07 -0.04 0.01 -0.04 2.40 2.40 2a81A1 GLN 160 HG3 0.09 0.08 0.06 -0.04 2.39 2.58 2a81A1 GLN 160 HE21 0.07 -0.03 -0.03 -0.04 6.97 6.94 2a81A1 GLN 160 HE22 0.07 -0.00 -0.01 -0.04 7.69 7.70 2a81A1 CYS 161 H 0.04 0.44 -0.08 -0.55 8.50 8.35 2a81A1 CYS 161 HA 0.03 0.02 0.26 -0.75 4.58 4.13 2a81A1 CYS 161 HB2 0.04 0.18 -0.18 -0.04 2.97 2.98 2a81A1 CYS 161 HB3 0.01 -0.12 0.15 -0.04 2.97 2.97 2a81A1 GLN 162 H 0.08 0.10 -0.10 -0.55 8.47 8.00 2a81A1 GLN 162 HA 0.07 0.24 0.91 -0.75 4.36 4.83 2a81A1 GLN 162 HB2 0.10 -0.03 -0.07 -0.04 2.15 2.10 2a81A1 GLN 162 HB3 0.09 0.01 -0.04 -0.04 2.02 2.04 2a81A1 GLN 162 HG2 0.06 -0.00 -0.03 -0.04 2.40 2.39 2a81A1 GLN 162 HG3 0.07 0.21 -0.31 -0.04 2.39 2.32 2a81A1 GLN 162 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.92 2a81A1 GLN 162 HE22 0.05 0.04 -0.02 -0.04 7.69 7.72 2a81A1 SER 163 H 0.09 0.17 0.11 -0.55 8.46 8.29 2a81A1 SER 163 HA 0.14 0.12 0.66 -0.75 4.49 4.66 2a81A1 SER 163 HB2 0.10 0.01 0.09 -0.04 3.95 4.11 2a81A1 SER 163 HB3 0.11 -0.02 0.11 -0.04 3.93 4.09 2a81A1 LEU 164 H 0.16 0.88 0.32 -0.55 8.37 9.17 2a81A1 LEU 164 HA 0.12 0.04 0.58 -0.75 4.35 4.34 2a81A1 LEU 164 HB2 0.15 -0.11 0.23 -0.04 1.64 1.87 2a81A1 LEU 164 HB3 0.15 -0.01 -0.04 -0.04 1.64 1.70 2a81A1 LEU 164 HG 0.19 0.17 -0.03 -0.04 1.64 1.92 2a81A1 LEU 164 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.89 2a81A1 LEU 164 HD23 0.22 -0.02 -0.26 -0.04 0.89 0.79 2a81A1 ASP 165 H 0.07 0.15 0.18 -0.55 8.40 8.25 2a81A1 ASP 165 HA 0.04 0.33 0.69 -0.75 4.63 4.94 2a81A1 ASP 165 HB2 0.02 0.00 0.21 -0.04 2.71 2.90 2a81A1 ASP 165 HB3 0.03 0.06 0.12 -0.04 2.70 2.87 2a81A1 ALA 166 H 0.02 0.30 0.17 -0.55 8.40 8.34 2a81A1 ALA 166 HA 0.04 0.06 0.34 -0.75 4.34 4.03 2a81A1 ALA 166 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2a81A1 PRO 167 HA -0.01 0.08 0.37 -0.51 4.44 4.38 2a81A1 PRO 167 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 2a81A1 PRO 167 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 2a81A1 PRO 167 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2a81A1 PRO 167 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2a81A1 PRO 167 HD2 0.01 0.01 0.06 -0.04 3.68 3.72 2a81A1 PRO 167 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2a81A1 ARG 168 H 0.01 0.12 -0.54 -0.55 8.46 7.50 2a81A1 ARG 168 HA -0.07 0.08 0.41 -0.75 4.34 4.01 2a81A1 ARG 168 HB2 0.03 -0.06 0.05 -0.04 1.90 1.87 2a81A1 ARG 168 HB3 0.08 0.13 0.01 -0.04 1.80 1.97 2a81A1 ARG 168 HG2 0.14 -0.00 -0.05 -0.04 1.67 1.71 2a81A1 ARG 168 HG3 0.14 0.02 -0.13 -0.04 1.67 1.66 2a81A1 ARG 168 HD2 -0.17 0.00 0.03 -0.04 3.22 3.03 2a81A1 ARG 168 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2a81A1 CYS 169 H 0.03 0.46 -0.09 -0.55 8.50 8.35 2a81A1 CYS 169 HA 0.05 0.05 0.44 -0.75 4.58 4.37 2a81A1 CYS 169 HB2 -0.03 0.08 0.05 -0.04 2.97 3.03 2a81A1 CYS 169 HB3 -0.21 -0.06 -0.10 -0.04 2.97 2.56 2a81A1 VAL 170 H -0.01 0.58 -0.16 -0.55 8.24 8.11 2a81A1 VAL 170 HA -0.00 0.07 0.47 -0.75 4.13 3.92 2a81A1 VAL 170 HB -0.01 0.10 0.10 -0.04 2.12 2.27 2a81A1 VAL 170 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2a81A1 VAL 170 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.80 2a81A1 ASP 171 H -0.04 0.43 -0.14 -0.55 8.40 8.11 2a81A1 ASP 171 HA -0.05 0.02 0.42 -0.75 4.63 4.27 2a81A1 ASP 171 HB2 -0.09 -0.03 0.13 -0.04 2.71 2.67 2a81A1 ASP 171 HB3 -0.17 0.08 0.21 -0.04 2.70 2.78 2a81A1 TYR 172 H 0.02 0.36 -0.28 -0.55 8.29 7.84 2a81A1 TYR 172 HA 0.01 0.07 0.58 -0.75 4.56 4.47 2a81A1 TYR 172 HB2 -0.07 -0.02 0.10 -0.04 3.06 3.03 2a81A1 TYR 172 HB3 -0.07 0.00 -0.01 -0.04 2.98 2.86 2a81A1 TYR 172 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.04 2a81A1 TYR 172 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 2a81A1 ARG 173 H 0.06 0.34 -0.53 -0.55 8.46 7.78 2a81A1 ARG 173 HA 0.05 0.03 0.37 -0.75 4.34 4.04 2a81A1 ARG 173 HB2 0.05 -0.02 -0.03 -0.04 1.90 1.86 2a81A1 ARG 173 HB3 0.12 0.16 0.22 -0.04 1.80 2.26 2a81A1 ARG 173 HG2 0.03 0.01 0.15 -0.04 1.67 1.82 2a81A1 ARG 173 HG3 0.03 -0.01 0.08 -0.04 1.67 1.72 2a81A1 ARG 173 HD2 -0.03 0.03 0.06 -0.04 3.22 3.24 2a81A1 ARG 173 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 2a81A1 LEU 174 H 0.01 0.58 0.01 -0.55 8.37 8.43 2a81A1 LEU 174 HA 0.08 0.19 0.57 -0.75 4.35 4.43 2a81A1 LEU 174 HB2 -0.32 -0.09 0.02 -0.04 1.64 1.21 2a81A1 LEU 174 HB3 -0.62 -0.05 -0.03 -0.04 1.64 0.89 2a81A1 LEU 174 HG -0.15 0.05 -0.14 -0.04 1.64 1.37 2a81A1 LEU 174 HD13 -0.30 -0.05 -0.06 -0.04 0.93 0.48 2a81A1 LEU 174 HD23 -0.47 0.02 -0.08 -0.04 0.89 0.31 2a81A1 VAL 175 H -0.03 0.17 -0.15 -0.55 8.24 7.68 2a81A1 VAL 175 HA -0.02 0.23 0.84 -0.75 4.13 4.43 2a81A1 VAL 175 HB -0.01 0.02 0.03 -0.04 2.12 2.12 2a81A1 VAL 175 HG13 -0.09 -0.02 -0.35 -0.04 0.97 0.47 2a81A1 VAL 175 HG23 -0.03 -0.03 -0.29 -0.04 0.95 0.56 2a81A1 ASN 176 H 0.01 0.80 0.40 -0.55 8.53 9.19 2a81A1 ASN 176 HA 0.02 0.19 0.79 -0.75 4.76 5.01 2a81A1 ASN 176 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 2a81A1 ASN 176 HB3 0.03 -0.01 0.13 -0.04 2.79 2.89 2a81A1 ASN 176 HD21 0.04 0.13 -0.01 -0.04 7.03 7.15 2a81A1 ASN 176 HD22 0.03 -0.02 0.03 -0.04 7.74 7.73 2a81A1 GLN 177 H 0.00 0.23 0.15 -0.55 8.47 8.31 2a81A1 GLN 177 HA 0.00 0.14 0.63 -0.75 4.36 4.38 2a81A1 GLN 177 HB2 0.01 -0.01 -0.36 -0.04 2.15 1.75 2a81A1 GLN 177 HB3 -0.00 -0.09 -0.16 -0.04 2.02 1.73 2a81A1 GLN 177 HG2 0.00 -0.04 0.07 -0.04 2.40 2.39 2a81A1 GLN 177 HG3 0.01 0.17 0.04 -0.04 2.39 2.57 2a81A1 GLN 177 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.82 2a81A1 GLN 177 HE22 0.00 0.02 -0.05 -0.04 7.69 7.63 2a81A1 VAL 178 H 0.00 0.28 0.13 -0.55 8.24 8.11 2a81A1 VAL 178 HA 0.01 0.35 0.87 -0.75 4.13 4.60 2a81A1 VAL 178 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2a81A1 VAL 178 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2a81A1 VAL 178 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 2a81A1 VAL 179 H 0.00 0.55 0.25 -0.55 8.24 8.49 2a81A1 VAL 179 HA -0.00 0.21 0.74 -0.75 4.13 4.32 2a81A1 VAL 179 HB -0.00 -0.13 0.10 -0.04 2.12 2.05 2a81A1 VAL 179 HG13 -0.00 0.02 -0.26 -0.04 0.97 0.68 2a81A1 VAL 179 HG23 -0.01 0.06 -0.29 -0.04 0.95 0.67 2a81A1 GLU 180 H -0.00 0.19 0.14 -0.55 8.60 8.39 2a81A1 GLU 180 HA 0.00 0.05 0.67 -0.75 4.29 4.27 2a81A1 GLU 180 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 2a81A1 GLU 180 HB3 0.00 -0.05 0.12 -0.04 1.99 2.02 2a81A1 GLU 180 HG2 -0.00 0.04 0.10 -0.04 2.34 2.44 2a81A1 GLU 180 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 2a81A1 SER 181 H 0.01 0.18 0.24 -0.55 8.46 8.34 2a81A1 SER 181 HA 0.03 0.10 0.44 -0.75 4.49 4.30 2a81A1 SER 181 HB2 0.01 0.01 0.18 -0.04 3.95 4.12 2a81A1 SER 181 HB3 0.03 0.06 0.05 -0.04 3.93 4.04 2a81A1 SER 182 H 0.01 0.08 -0.11 -0.55 8.46 7.89 2a81A1 SER 182 HA 0.02 0.11 0.36 -0.75 4.49 4.22 2a81A1 SER 182 HB2 0.00 0.09 0.01 -0.04 3.95 4.01 2a81A1 SER 182 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 2a81A1 ALA 183 H -0.00 0.10 -0.47 -0.55 8.40 7.48 2a81A1 ALA 183 HA -0.01 0.14 0.47 -0.75 4.34 4.18 2a81A1 ALA 183 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 2a81A1 LEU 184 H -0.01 0.40 -0.36 -0.55 8.37 7.85 2a81A1 LEU 184 HA -0.03 0.01 -0.03 -0.75 4.35 3.55 2a81A1 LEU 184 HB2 0.01 0.01 -0.10 -0.04 1.64 1.51 2a81A1 LEU 184 HB3 0.00 0.08 0.04 -0.04 1.64 1.73 2a81A1 LEU 184 HG -0.05 0.00 -0.41 -0.04 1.64 1.14 2a81A1 LEU 184 HD13 -0.01 0.02 -0.36 -0.04 0.93 0.54 2a81A1 LEU 184 HD23 0.12 -0.03 -0.40 -0.04 0.89 0.54 2a81A1 LEU 185 H -0.14 0.19 -0.17 -0.55 8.37 7.70 2a81A1 LEU 185 HA -0.30 0.07 0.18 -0.75 4.35 3.55 2a81A1 LEU 185 HB2 -0.61 -0.00 0.00 -0.04 1.64 0.99 2a81A1 LEU 185 HB3 -0.19 0.01 0.02 -0.04 1.64 1.44 2a81A1 LEU 185 HG -0.15 0.02 -0.27 -0.04 1.64 1.20 2a81A1 LEU 185 HD13 -0.40 -0.00 -0.10 -0.04 0.93 0.39 2a81A1 LEU 185 HD23 -0.15 0.01 -0.10 -0.04 0.89 0.61 2a81A1 ASP 186 H -0.07 0.14 -0.18 -0.55 8.40 7.75 2a81A1 ASP 186 HA -0.03 0.05 0.37 -0.75 4.63 4.27 2a81A1 ALA 187 H -0.04 0.50 -0.23 -0.55 8.40 8.09 2a81A1 ALA 187 HA -0.01 0.01 0.36 -0.75 4.34 3.94 2a81A1 ALA 187 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.35 2a81A1 ALA 188 H -0.06 0.49 -0.22 -0.55 8.40 8.07 2a81A1 ALA 188 HA -0.03 0.01 0.32 -0.75 4.34 3.89 2a81A1 ALA 188 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.30 2a81A1 ILE 189 H -0.05 0.58 -0.09 -0.55 8.25 8.15 2a81A1 ILE 189 HA -0.07 0.03 0.32 -0.75 4.18 3.70 2a81A1 ILE 189 HB 0.01 0.10 0.12 -0.04 1.89 2.07 2a81A1 ILE 189 HG12 -0.05 -0.01 -0.08 -0.04 1.49 1.31 2a81A1 ILE 189 HG13 -0.06 0.07 -0.03 -0.04 1.21 1.15 2a81A1 ILE 189 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2a81A1 ILE 189 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.62 2a81A1 THR 190 H 0.02 0.50 -0.30 -0.55 8.28 7.94 2a81A1 THR 190 HA 0.13 0.01 0.32 -0.75 4.39 4.09 2a81A1 THR 190 HB 0.01 0.06 0.08 -0.04 4.32 4.43 2a81A1 THR 190 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2a81A1 GLN 191 H -0.00 0.50 -0.07 -0.55 8.47 8.35 2a81A1 GLN 191 HA -0.01 -0.01 0.43 -0.75 4.36 4.02 2a81A1 GLN 191 HB2 -0.01 0.14 0.13 -0.04 2.15 2.37 2a81A1 GLN 191 HB3 -0.00 -0.00 -0.13 -0.04 2.02 1.84 2a81A1 GLN 191 HG2 0.01 -0.02 0.02 -0.04 2.40 2.36 2a81A1 GLN 191 HG3 0.01 -0.05 -0.06 -0.04 2.39 2.24 2a81A1 GLN 191 HE21 0.04 0.03 -0.00 -0.04 6.97 6.99 2a81A1 GLN 191 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2a81A1 ALA 192 H -0.05 0.44 -0.43 -0.55 8.40 7.82 2a81A1 ALA 192 HA -0.09 0.02 0.39 -0.75 4.34 3.90 2a81A1 ALA 192 HB3 -0.13 0.03 -0.06 -0.04 1.41 1.21 2a81A1 HIS 193 H -0.05 0.60 -0.01 -0.55 8.41 8.40 2a81A1 HIS 193 HA -0.08 0.01 0.41 -0.75 4.63 4.22 2a81A1 HIS 193 HB2 -0.05 0.10 0.18 -0.04 3.26 3.45 2a81A1 HIS 193 HB3 -0.05 -0.05 -0.03 -0.04 3.20 3.02 2a81A1 HIS 193 HD2 -0.04 -0.00 0.02 -0.04 6.97 6.90 2a81A1 HIS 193 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.58 2a81A1 VAL 194 H -0.02 0.54 -0.22 -0.55 8.24 7.98 2a81A1 VAL 194 HA -0.10 0.00 0.42 -0.75 4.13 3.70 2a81A1 VAL 194 HB -0.08 0.16 0.19 -0.04 2.12 2.35 2a81A1 VAL 194 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 2a81A1 VAL 194 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.90 2a81A1 MET 195 H -0.23 0.55 -0.02 -0.55 8.47 8.23 2a81A1 MET 195 HA -1.17 0.01 0.51 -0.75 4.52 3.12 2a81A1 MET 195 HB2 -0.21 0.06 0.13 -0.04 2.15 2.09 2a81A1 MET 195 HB3 -0.32 0.00 0.08 -0.04 2.03 1.75 2a81A1 MET 195 HG2 0.01 -0.04 0.03 -0.04 2.63 2.59 2a81A1 MET 195 HG3 -0.09 0.10 0.08 -0.04 2.56 2.61 2a81A1 MET 195 HE3 0.36 0.00 0.02 -0.04 2.10 2.45 2a81A1 ALA 196 H -0.23 0.51 -0.26 -0.55 8.40 7.87 2a81A1 ALA 196 HA -0.23 0.17 0.47 -0.75 4.34 3.99 2a81A1 ALA 196 HB3 -0.11 -0.03 -0.01 -0.04 1.41 1.22 2a81A1 SER 197 H -0.22 0.32 -0.47 -0.55 8.46 7.54 2a81A1 SER 197 HA -0.02 0.02 0.53 -0.75 4.49 4.27 2a81A1 SER 197 HB2 0.01 -0.14 0.12 -0.04 3.95 3.89 2a81A1 SER 197 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 2a81A1 TYR 198 H -0.22 0.39 -0.39 -0.55 8.29 7.51 2a81A1 TYR 198 HA 0.02 0.01 0.64 -0.75 4.56 4.48 2a81A1 TYR 198 HB2 -0.02 0.14 0.14 -0.04 3.06 3.29 2a81A1 TYR 198 HB3 0.10 -0.08 0.05 -0.04 2.98 3.01 2a81A1 TYR 198 HD2 0.12 0.00 -0.00 -0.04 7.15 7.23 2a81A1 TYR 198 HE2 0.08 -0.05 -0.02 -0.04 6.85 6.82 2a81A1 PRO 199 HA 0.07 0.01 0.46 -0.51 4.44 4.47 2a81A1 PRO 199 HB2 0.08 -0.09 0.12 -0.04 2.28 2.34 2a81A1 PRO 199 HB3 0.06 -0.03 0.13 -0.04 2.02 2.13 2a81A1 PRO 199 HG2 0.05 -0.00 0.13 -0.04 2.03 2.17 2a81A1 PRO 199 HG3 0.06 0.06 0.15 -0.04 2.03 2.26 2a81A1 PRO 199 HD2 0.12 0.04 0.26 -0.04 3.68 4.06 2a81A1 PRO 199 HD3 0.12 0.30 0.31 -0.04 3.65 4.35 2a81A1 ALA 200 H 0.06 0.11 0.23 -0.55 8.40 8.25 2a81A1 ALA 200 HA 0.11 0.24 0.41 -0.75 4.34 4.35 2a81A1 ALA 200 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 2a81A1 SER 201 H 0.06 0.06 0.02 -0.55 8.46 8.05 2a81A1 SER 201 HA 0.05 0.10 0.42 -0.75 4.49 4.31 2a81A1 ALA 202 H 0.07 0.06 -0.22 -0.55 8.40 7.77 2a81A1 ALA 202 HA 0.03 0.01 0.38 -0.75 4.34 4.01 2a81A1 ALA 202 HB3 0.05 0.04 0.05 -0.04 1.41 1.52 2a81A1 PHE 203 H 0.23 0.44 -0.13 -0.55 8.34 8.33 2a81A1 PHE 203 HA 0.04 -0.04 0.25 -0.75 4.62 4.12 2a81A1 PHE 203 HB2 0.12 0.03 0.06 -0.04 3.15 3.32 2a81A1 PHE 203 HB3 0.07 0.11 0.12 -0.04 3.06 3.31 2a81A1 PHE 203 HD2 0.14 0.05 -0.13 -0.04 7.28 7.31 2a81A1 PHE 203 HE2 0.11 0.02 -0.18 -0.04 7.38 7.29 2a81A1 PHE 203 HZ 0.07 -0.07 -0.01 -0.04 7.32 7.27 2a81A1 ILE 204 H 0.17 0.54 -0.10 -0.55 8.25 8.31 2a81A1 ILE 204 HA 0.13 0.21 0.54 -0.75 4.18 4.31 2a81A1 ILE 204 HB 0.08 -0.01 0.20 -0.04 1.89 2.12 2a81A1 ILE 204 HG12 0.14 0.26 0.14 -0.04 1.49 1.99 2a81A1 ILE 204 HG13 0.22 -0.02 0.16 -0.04 1.21 1.52 2a81A1 ILE 204 HG23 0.05 -0.03 -0.02 -0.04 0.93 0.89 2a81A1 ILE 204 HD13 0.07 -0.05 -0.03 -0.04 0.88 0.83 2a81A1 ASN 205 H 0.02 0.43 0.00 -0.55 8.53 8.44 2a81A1 ASN 205 HA -0.01 0.04 0.46 -0.75 4.76 4.50 2a81A1 ASN 205 HB2 -0.00 0.10 0.15 -0.04 2.88 3.09 2a81A1 ASN 205 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.72 2a81A1 ASN 205 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 2a81A1 ASN 205 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 2a81A1 THR 206 H -0.07 0.48 -0.17 -0.55 8.28 7.97 2a81A1 THR 206 HA -0.07 0.01 0.57 -0.75 4.39 4.14 2a81A1 THR 206 HB -0.23 0.10 0.12 -0.04 4.32 4.27 2a81A1 THR 206 HG23 -0.11 -0.02 -0.05 -0.04 1.22 0.99 2a81A1 LYS 207 H -0.29 0.62 -0.03 -0.55 8.42 8.18 2a81A1 LYS 207 HA -0.19 -0.03 0.41 -0.75 4.32 3.76 2a81A1 LYS 207 HB2 -0.62 0.02 0.15 -0.04 1.87 1.38 2a81A1 LYS 207 HB3 -0.14 0.11 0.18 -0.04 1.79 1.90 2a81A1 LYS 207 HG2 -0.03 0.04 -0.17 -0.04 1.46 1.26 2a81A1 LYS 207 HG3 -0.07 -0.12 0.07 -0.04 1.46 1.30 2a81A1 LYS 207 HD2 0.16 -0.15 -0.07 -0.04 1.69 1.58 2a81A1 LYS 207 HD3 0.19 0.08 -0.19 -0.04 1.68 1.72 2a81A1 LYS 207 HE2 0.03 0.18 0.01 -0.04 2.99 3.17 2a81A1 LYS 207 HE3 0.05 -0.13 0.02 -0.04 2.99 2.89 2a81A1 ARG 208 H -0.06 0.56 -0.20 -0.55 8.46 8.21 2a81A1 ARG 208 HA -0.03 0.07 0.38 -0.75 4.34 4.01 2a81A1 ARG 208 HB2 -0.01 0.16 0.14 -0.04 1.90 2.14 2a81A1 ARG 208 HB3 -0.02 0.05 0.12 -0.04 1.80 1.91 2a81A1 ARG 208 HG2 -0.02 -0.06 -0.14 -0.04 1.67 1.41 2a81A1 ARG 208 HG3 -0.01 0.02 0.02 -0.04 1.67 1.65 2a81A1 ARG 208 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2a81A1 ARG 208 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.10 2a81A1 ALA 209 H -0.05 0.42 -0.18 -0.55 8.40 8.05 2a81A1 ALA 209 HA -0.04 -0.06 0.44 -0.75 4.34 3.93 2a81A1 ALA 209 HB3 -0.04 0.03 0.16 -0.04 1.41 1.51 2a81A1 VAL 210 H -0.05 0.54 -0.19 -0.55 8.24 7.99 2a81A1 VAL 210 HA -0.01 -0.04 0.41 -0.75 4.13 3.75 2a81A1 VAL 210 HB -0.04 0.14 0.23 -0.04 2.12 2.41 2a81A1 VAL 210 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2a81A1 VAL 210 HG23 -0.06 0.05 0.02 -0.04 0.95 0.91 2a81A1 ASN 211 H -0.00 0.75 0.04 -0.55 8.53 8.77 2a81A1 ASN 211 HA 0.16 0.00 0.41 -0.75 4.76 4.58 2a81A1 ASN 211 HB2 -0.00 0.17 0.12 -0.04 2.88 3.13 2a81A1 ASN 211 HB3 -0.00 -0.13 0.11 -0.04 2.79 2.73 2a81A1 ASN 211 HD21 0.01 -0.00 0.06 -0.04 7.03 7.05 2a81A1 ASN 211 HD22 -0.03 0.37 0.17 -0.04 7.74 8.21 2a81A1 LYS 212 H -0.03 0.39 -0.46 -0.55 8.42 7.78 2a81A1 LYS 212 HA -0.13 -0.02 0.41 -0.75 4.32 3.82 2a81A1 LYS 212 HB2 -0.10 0.17 0.13 -0.04 1.87 2.03 2a81A1 LYS 212 HB3 -0.14 0.11 0.15 -0.04 1.79 1.86 2a81A1 LYS 212 HG2 -0.95 -0.12 -0.15 -0.04 1.46 0.20 2a81A1 LYS 212 HG3 -0.25 -0.03 0.02 -0.04 1.46 1.16 2a81A1 LYS 212 HD2 -0.13 0.07 0.01 -0.04 1.69 1.59 2a81A1 LYS 212 HD3 -0.21 -0.08 -0.04 -0.04 1.68 1.31 2a81A1 LYS 212 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2a81A1 LYS 212 HE3 -0.05 0.06 -0.02 -0.04 2.99 2.94 2a81A1 PRO 213 HA -0.03 -0.03 0.44 -0.51 4.44 4.32 2a81A1 PRO 213 HB2 0.33 0.03 -0.05 -0.04 2.28 2.55 2a81A1 PRO 213 HB3 0.09 -0.03 0.11 -0.04 2.02 2.15 2a81A1 PRO 213 HG2 0.21 0.17 0.12 -0.04 2.03 2.48 2a81A1 PRO 213 HG3 0.07 0.01 0.12 -0.04 2.03 2.19 2a81A1 PRO 213 HD2 0.00 0.30 -0.04 -0.04 3.68 3.90 2a81A1 PRO 213 HD3 -0.05 0.06 0.16 -0.04 3.65 3.77 2a81A1 PHE 214 H 0.15 0.30 -0.40 -0.55 8.34 7.84 2a81A1 PHE 214 HA -1.12 -0.01 0.46 -0.75 4.62 3.20 2a81A1 PHE 214 HB2 -0.05 0.07 0.11 -0.04 3.15 3.23 2a81A1 PHE 214 HB3 -0.14 0.15 0.10 -0.04 3.06 3.13 2a81A1 PHE 214 HD2 -0.28 -0.04 0.06 -0.04 7.28 6.98 2a81A1 PHE 214 HE2 -0.07 0.07 -0.00 -0.04 7.38 7.34 2a81A1 PHE 214 HZ -0.01 -0.04 -0.12 -0.04 7.32 7.11 2a81A1 ILE 215 H 0.01 0.78 0.04 -0.55 8.25 8.53 2a81A1 ILE 215 HA -0.09 -0.02 0.43 -0.75 4.18 3.75 2a81A1 ILE 215 HB 0.02 0.17 0.21 -0.04 1.89 2.25 2a81A1 ILE 215 HG12 -0.08 -0.10 0.01 -0.04 1.49 1.28 2a81A1 ILE 215 HG13 -0.09 0.09 0.05 -0.04 1.21 1.22 2a81A1 ILE 215 HG23 0.08 -0.04 -0.17 -0.04 0.93 0.76 2a81A1 ILE 215 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.67 2a81A1 HIS 216 H 0.13 0.70 -0.10 -0.55 8.41 8.60 2a81A1 HIS 216 HA -0.02 -0.04 0.37 -0.75 4.63 4.20 2a81A1 HIS 216 HB2 0.01 0.12 0.14 -0.04 3.26 3.49 2a81A1 HIS 216 HB3 0.01 -0.07 -0.00 -0.04 3.20 3.09 2a81A1 HIS 216 HD2 -0.01 -0.06 -0.07 -0.04 6.97 6.78 2a81A1 HIS 216 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.65 2a81A1 LEU 217 H 0.03 0.61 -0.24 -0.55 8.37 8.23 2a81A1 LEU 217 HA 0.03 -0.03 0.45 -0.75 4.35 4.04 2a81A1 LEU 217 HB2 -0.09 0.04 0.13 -0.04 1.64 1.69 2a81A1 LEU 217 HB3 -0.17 0.22 0.23 -0.04 1.64 1.88 2a81A1 LEU 217 HG 0.00 -0.12 -0.41 -0.04 1.64 1.07 2a81A1 LEU 217 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 2a81A1 LEU 217 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.61 2a81A1 LEU 218 H -0.01 0.67 -0.05 -0.55 8.37 8.44 2a81A1 LEU 218 HA 0.01 -0.09 0.32 -0.75 4.35 3.83 2a81A1 LEU 218 HB2 -0.06 0.24 0.17 -0.04 1.64 1.95 2a81A1 LEU 218 HB3 -0.03 -0.11 -0.03 -0.04 1.64 1.43 2a81A1 LEU 218 HG -0.09 0.19 0.03 -0.04 1.64 1.73 2a81A1 LEU 218 HD13 -0.17 0.00 -0.09 -0.04 0.93 0.63 2a81A1 LEU 218 HD23 0.04 -0.05 -0.02 -0.04 0.89 0.82 2a81A1 GLU 219 H -0.01 0.59 -0.30 -0.55 8.60 8.33 2a81A1 GLU 219 HA -0.03 -0.03 0.46 -0.75 4.29 3.93 2a81A1 GLU 219 HB2 -0.03 0.18 0.09 -0.04 2.09 2.30 2a81A1 GLU 219 HB3 -0.06 0.05 0.03 -0.04 1.99 1.97 2a81A1 GLU 219 HG2 -0.06 0.00 -0.02 -0.04 2.34 2.22 2a81A1 GLU 219 HG3 -0.05 -0.07 0.02 -0.04 2.34 2.20 2a81A1 GLN 220 H -0.01 0.60 -0.08 -0.55 8.47 8.43 2a81A1 GLN 220 HA -0.02 -0.01 0.49 -0.75 4.36 4.07 2a81A1 GLN 220 HB2 0.01 0.22 0.25 -0.04 2.15 2.58 2a81A1 GLN 220 HB3 0.01 -0.09 0.01 -0.04 2.02 1.91 2a81A1 GLN 220 HG2 0.01 -0.04 0.03 -0.04 2.40 2.35 2a81A1 GLN 220 HG3 -0.01 -0.07 0.06 -0.04 2.39 2.33 2a81A1 GLN 220 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 2a81A1 GLN 220 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.60 2a81A1 THR 221 H 0.00 0.61 -0.13 -0.55 8.28 8.22 2a81A1 THR 221 HA 0.01 -0.03 0.31 -0.75 4.39 3.93 2a81A1 THR 221 HB 0.01 0.17 0.03 -0.04 4.32 4.48 2a81A1 THR 221 HG23 0.02 -0.05 -0.11 -0.04 1.22 1.05 2a81A1 ARG 222 H -0.02 0.44 -0.43 -0.55 8.46 7.89 2a81A1 ARG 222 HA -0.05 -0.05 0.29 -0.75 4.34 3.78 2a81A1 ARG 222 HB2 -0.04 0.18 0.18 -0.04 1.90 2.18 2a81A1 ARG 222 HB3 -0.03 0.01 0.14 -0.04 1.80 1.88 2a81A1 ARG 222 HG2 -0.05 -0.07 -0.12 -0.04 1.67 1.39 2a81A1 ARG 222 HG3 -0.07 -0.05 -0.02 -0.04 1.67 1.49 2a81A1 ARG 222 HD2 -0.04 0.04 0.03 -0.04 3.22 3.21 2a81A1 ARG 222 HD3 -0.05 -0.06 -0.01 -0.04 3.22 3.06 2a81A1 ASP 223 H -0.02 0.31 -0.11 -0.55 8.40 8.03 2a81A1 ASP 223 HA -0.01 0.02 0.31 -0.75 4.63 4.20 2a81A1 ASP 223 HB2 -0.01 0.11 0.16 -0.04 2.71 2.93 2a81A1 ASP 223 HB3 -0.00 0.00 -0.00 -0.04 2.70 2.66 2a81A1 ALA 224 H 0.00 0.28 -0.05 -0.55 8.40 8.09 2a81A1 ALA 224 HA 0.01 0.03 0.35 -0.75 4.34 3.97 2a81A1 ALA 224 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2a81A1 SER 225 H 0.02 0.68 -0.26 -0.55 8.46 8.35 2a81A1 SER 225 HA 0.07 -0.07 0.52 -0.75 4.49 4.25 2a81A1 SER 225 HB2 0.01 0.33 0.05 -0.04 3.95 4.30 2a81A1 SER 225 HB3 0.08 -0.11 -0.06 -0.04 3.93 3.81 2a81A1 LYS 226 H 0.01 0.59 0.01 -0.55 8.42 8.48 2a81A1 LYS 226 HA 0.03 -0.03 0.53 -0.75 4.32 4.09 2a81A1 LYS 226 HB2 -0.00 0.29 0.21 -0.04 1.87 2.33 2a81A1 LYS 226 HB3 0.00 -0.09 0.07 -0.04 1.79 1.73 2a81A1 LYS 226 HG2 -0.03 -0.04 0.16 -0.04 1.46 1.52 2a81A1 LYS 226 HG3 -0.04 0.10 0.13 -0.04 1.46 1.61 2a81A1 LYS 226 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.54 2a81A1 LYS 226 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.60 2a81A1 LYS 226 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2a81A1 LYS 226 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.84 2a81A1 ALA 227 H 0.03 0.32 -0.47 -0.55 8.40 7.73 2a81A1 ALA 227 HA 0.02 0.04 0.45 -0.75 4.34 4.10 2a81A1 ALA 227 HB3 0.02 0.08 0.11 -0.04 1.41 1.58 2a81A1 VAL 228 H 0.03 0.29 -0.01 -0.55 8.24 8.00 2a81A1 VAL 228 HA 0.00 0.13 0.44 -0.75 4.13 3.95 2a81A1 VAL 228 HB -0.04 0.01 0.09 -0.04 2.12 2.14 2a81A1 VAL 228 HG13 0.01 0.05 0.08 -0.04 0.97 1.07 2a81A1 VAL 228 HG23 -0.18 -0.02 0.02 -0.04 0.95 0.73 2a81A1 HIS 229 H 0.11 0.51 -0.04 -0.55 8.41 8.44 2a81A1 HIS 229 HA 0.06 -0.01 0.45 -0.75 4.63 4.38 2a81A1 HIS 229 HB2 -0.05 0.12 0.11 -0.04 3.26 3.40 2a81A1 HIS 229 HB3 -0.34 0.03 0.00 -0.04 3.20 2.86 2a81A1 HIS 229 HD2 0.01 0.18 0.02 -0.04 6.97 7.13 2a81A1 HIS 229 HE1 0.31 0.19 -0.01 -0.04 7.75 8.20 2a81A1 LYS 230 H 0.04 0.50 -0.16 -0.55 8.42 8.25 2a81A1 LYS 230 HA -0.02 0.03 0.51 -0.75 4.32 4.09 2a81A1 LYS 230 HB2 0.02 0.12 0.18 -0.04 1.87 2.15 2a81A1 LYS 230 HB3 0.02 -0.02 0.00 -0.04 1.79 1.75 2a81A1 LYS 230 HG2 -0.00 -0.08 0.12 -0.04 1.46 1.45 2a81A1 LYS 230 HG3 0.00 0.06 0.11 -0.04 1.46 1.59 2a81A1 LYS 230 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2a81A1 LYS 230 HD3 0.01 -0.08 0.03 -0.04 1.68 1.59 2a81A1 LYS 230 HE2 0.00 -0.05 0.04 -0.04 2.99 2.95 2a81A1 LYS 230 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2a81A1 ALA 231 H 0.04 0.31 -0.33 -0.55 8.40 7.88 2a81A1 ALA 231 HA 0.05 0.05 0.30 -0.75 4.34 3.98 2a81A1 ALA 231 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 2a81A1 ALA 232 H 0.09 0.53 -0.01 -0.55 8.40 8.46 2a81A1 ALA 232 HA 0.09 0.04 0.48 -0.75 4.34 4.19 2a81A1 ALA 232 HB3 0.18 -0.04 0.09 -0.04 1.41 1.60 2a81A1 PHE 233 H 0.43 0.53 -0.12 -0.55 8.34 8.63 2a81A1 PHE 233 HA -0.01 -0.03 0.36 -0.75 4.62 4.18 2a81A1 PHE 233 HB2 0.02 0.10 0.24 -0.04 3.15 3.46 2a81A1 PHE 233 HB3 -0.04 0.11 0.22 -0.04 3.06 3.32 2a81A1 PHE 233 HD2 -0.03 0.05 0.07 -0.04 7.28 7.32 2a81A1 PHE 233 HE2 -0.09 -0.12 0.05 -0.04 7.38 7.19 2a81A1 PHE 233 HZ -0.06 -0.13 -0.01 -0.04 7.32 7.09 2a81A1 GLN 234 H 0.06 0.81 0.23 -0.55 8.47 9.03 2a81A1 GLN 234 HA 0.03 -0.09 0.21 -0.75 4.36 3.75 2a81A1 GLN 234 HB2 0.03 -0.09 0.12 -0.04 2.15 2.16 2a81A1 GLN 234 HB3 0.04 0.02 0.30 -0.04 2.02 2.35 2a81A1 GLN 234 HG2 0.08 0.11 -0.69 -0.04 2.40 1.85 2a81A1 GLN 234 HG3 0.05 0.09 0.03 -0.04 2.39 2.51 2a81A1 GLN 234 HE21 0.03 -0.16 -0.01 -0.04 6.97 6.79 2a81A1 GLN 234 HE22 0.05 0.22 -0.03 -0.04 7.69 7.89 2a81A1 ALA 235 H -0.02 0.07 0.04 -0.55 8.40 7.94 2a81A1 ALA 235 HA -0.01 0.20 0.63 -0.75 4.34 4.41 2a81A1 ALA 235 HB3 -0.04 0.04 0.02 -0.04 1.41 1.40