============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 2 0.900 -1.111 9.892 -39.139 -99.200 -91.000 PHE 19 1.000 -0.989 22.889 -21.283 -99.200 -91.000 TYR 28 0.840 -2.143 29.002 -28.897 -99.200 -91.000 TRP 32 1.040 -11.603 28.963 -22.909 -99.200 -91.000 TRP6 32 1.020 -11.930 26.902 -24.010 -99.200 -91.000 PHE 44 1.000 1.752 14.939 -25.710 -99.200 -91.000 TYR 46 0.840 3.913 7.918 -27.058 -99.200 -91.000 TYR 49 0.840 -0.897 7.956 -33.450 -99.200 -91.000 TYR 60 0.840 -13.964 23.596 -6.482 -99.200 -91.000 TYR 64 0.840 -24.374 26.439 -19.503 -99.200 -91.000 TYR 75 0.840 -12.887 21.569 -25.990 -99.200 -91.000 TYR 98 0.840 -20.421 15.267 -7.622 -99.200 -91.000 TYR 127 0.840 -8.829 -5.874 -10.614 -99.200 -91.000 HIS 132 0.900 -15.118 -0.758 -7.619 -99.200 -91.000 PHE 139 1.000 -1.865 4.382 -9.456 -99.200 -91.000 TYR 158 0.840 -10.599 5.218 -24.398 -99.200 -91.000 HIS 166 0.900 -17.192 6.037 -20.172 -99.200 -91.000 TYR 171 0.840 -28.269 8.792 -11.031 -99.200 -91.000 PHE 185 1.000 -41.791 15.051 -24.919 -99.200 -91.000 TYR 197 0.840 -24.911 15.374 -19.409 -99.200 -91.000 PHE 198 1.000 -32.084 17.335 -23.377 -99.200 -91.000 TYR 202 0.840 -37.108 17.969 -18.222 -99.200 -91.000 PHE 209 1.000 -27.873 19.476 -21.227 -99.200 -91.000 TYR 210 0.840 -36.939 23.398 -16.082 -99.200 -91.000 TYR 229 0.840 -37.154 14.307 -10.260 -99.200 -91.000 TYR 240 0.840 -19.960 3.757 -8.517 -99.200 -91.000 PHE 249 1.000 -8.142 6.177 -3.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1sA1 LEU 14 HA -0.06 -0.06 0.19 -0.75 4.35 3.66 3a1sA1 LEU 14 HB2 -0.03 0.00 -0.03 -0.04 1.64 1.54 3a1sA1 LEU 14 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 3a1sA1 LEU 14 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 3a1sA1 LEU 14 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 3a1sA1 LEU 14 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 3a1sA1 HIS 15 H 0.06 0.17 0.10 -0.55 8.41 8.18 3a1sA1 HIS 15 HA -0.01 0.25 0.74 -0.75 4.63 4.85 3a1sA1 HIS 15 HB2 -0.23 0.09 0.23 -0.04 3.26 3.31 3a1sA1 HIS 15 HB3 -0.11 0.03 0.11 -0.04 3.20 3.19 3a1sA1 HIS 15 HD2 -0.15 0.02 0.02 -0.04 6.97 6.82 3a1sA1 HIS 15 HE1 -0.06 -0.02 -0.01 -0.04 7.75 7.61 3a1sA1 VAL 17 HA 0.04 -0.03 0.30 -0.75 4.13 3.68 3a1sA1 VAL 17 HB -0.02 -0.12 0.08 -0.04 2.12 2.03 3a1sA1 VAL 17 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 3a1sA1 VAL 17 HG23 0.05 0.02 -0.25 -0.04 0.95 0.73 3a1sA1 LYS 18 H 0.03 0.16 0.22 -0.55 8.42 8.28 3a1sA1 LYS 18 HA 0.04 0.21 1.09 -0.75 4.32 4.91 3a1sA1 LYS 18 HB2 0.06 0.04 0.12 -0.04 1.87 2.04 3a1sA1 LYS 18 HB3 0.07 0.05 0.25 -0.04 1.79 2.12 3a1sA1 LYS 18 HG2 0.18 -0.09 -0.22 -0.04 1.46 1.29 3a1sA1 LYS 18 HG3 0.10 0.06 0.05 -0.04 1.46 1.63 3a1sA1 LYS 18 HD2 0.10 0.03 -0.05 -0.04 1.69 1.73 3a1sA1 LYS 18 HD3 0.17 0.01 -0.22 -0.04 1.68 1.60 3a1sA1 LYS 18 HE2 0.20 -0.05 -0.14 -0.04 2.99 2.96 3a1sA1 LYS 18 HE3 0.09 -0.00 -0.11 -0.04 2.99 2.93 3a1sA1 VAL 19 H 0.07 0.76 0.39 -0.55 8.24 8.91 3a1sA1 VAL 19 HA 0.08 0.35 1.06 -0.75 4.13 4.87 3a1sA1 VAL 19 HB 0.08 -0.11 -0.03 -0.04 2.12 2.03 3a1sA1 VAL 19 HG13 0.09 -0.01 -0.28 -0.04 0.97 0.73 3a1sA1 VAL 19 HG23 0.03 0.03 -0.35 -0.04 0.95 0.62 3a1sA1 ALA 20 H 0.13 0.58 0.39 -0.55 8.40 8.96 3a1sA1 ALA 20 HA 0.14 0.16 1.04 -0.75 4.34 4.93 3a1sA1 ALA 20 HB3 0.30 0.01 0.05 -0.04 1.41 1.72 3a1sA1 LEU 21 H 0.11 0.66 0.35 -0.55 8.37 8.94 3a1sA1 LEU 21 HA 0.09 0.28 1.00 -0.75 4.35 4.97 3a1sA1 LEU 21 HB2 0.11 -0.08 0.20 -0.04 1.64 1.82 3a1sA1 LEU 21 HB3 0.09 -0.03 -0.00 -0.04 1.64 1.65 3a1sA1 LEU 21 HG 0.21 -0.01 -0.18 -0.04 1.64 1.62 3a1sA1 LEU 21 HD13 0.23 -0.03 -0.11 -0.04 0.93 0.98 3a1sA1 LEU 21 HD23 0.11 0.02 -0.12 -0.04 0.89 0.86 3a1sA1 ALA 22 H 0.06 0.71 0.31 -0.55 8.40 8.94 3a1sA1 ALA 22 HA 0.03 0.16 0.93 -0.75 4.34 4.70 3a1sA1 ALA 22 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 3a1sA1 GLY 23 H -0.00 0.31 0.18 -0.55 8.43 8.36 3a1sA1 GLY 23 HA2 0.01 0.07 0.33 -0.51 4.01 3.92 3a1sA1 GLY 23 HA3 0.00 0.09 0.56 -0.51 4.01 4.16 3a1sA1 CYS 24 H -0.02 0.13 0.14 -0.55 8.50 8.21 3a1sA1 CYS 24 HA -0.21 0.17 0.35 -0.75 4.58 4.13 3a1sA1 CYS 24 HB2 -0.04 -0.04 -0.02 -0.04 2.97 2.83 3a1sA1 CYS 24 HB3 -0.20 0.03 0.02 -0.04 2.97 2.77 3a1sA1 PRO 25 HA -0.12 -0.02 0.56 -0.51 4.44 4.36 3a1sA1 PRO 25 HB2 -0.13 0.06 -0.03 -0.04 2.28 2.15 3a1sA1 PRO 25 HB3 -0.10 0.03 0.08 -0.04 2.02 1.98 3a1sA1 PRO 25 HG2 -0.60 0.05 -0.02 -0.04 2.03 1.43 3a1sA1 PRO 25 HG3 -0.29 0.09 -0.09 -0.04 2.03 1.69 3a1sA1 PRO 25 HD2 -1.35 0.13 0.04 -0.04 3.68 2.45 3a1sA1 PRO 25 HD3 -0.66 0.05 -0.23 -0.04 3.65 2.77 3a1sA1 ASN 26 H -0.04 0.07 0.18 -0.55 8.53 8.19 3a1sA1 ASN 26 HA -0.01 -0.06 0.34 -0.75 4.76 4.27 3a1sA1 ASN 26 HB2 0.00 -0.04 -0.24 -0.04 2.88 2.56 3a1sA1 ASN 26 HB3 0.01 0.20 -0.01 -0.04 2.79 2.95 3a1sA1 ASN 26 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 3a1sA1 ASN 26 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 3a1sA1 VAL 27 H -0.02 0.04 -0.12 -0.55 8.24 7.60 3a1sA1 VAL 27 HA 0.01 0.27 0.94 -0.75 4.13 4.59 3a1sA1 VAL 27 HB 0.02 -0.03 -0.13 -0.04 2.12 1.93 3a1sA1 VAL 27 HG13 -0.00 0.04 -0.17 -0.04 0.97 0.79 3a1sA1 VAL 27 HG23 0.00 0.06 -0.16 -0.04 0.95 0.81 3a1sA1 GLY 28 H 0.00 -0.10 0.01 -0.55 8.43 7.80 3a1sA1 GLY 28 HA2 0.02 -0.01 0.22 -0.51 4.01 3.73 3a1sA1 GLY 28 HA3 0.02 0.28 0.82 -0.51 4.01 4.62 3a1sA1 LYS 29 H 0.01 0.00 0.04 -0.55 8.42 7.92 3a1sA1 LYS 29 HA 0.05 0.18 0.32 -0.75 4.32 4.12 3a1sA1 LYS 29 HB2 -0.01 -0.11 0.07 -0.04 1.87 1.79 3a1sA1 LYS 29 HB3 0.01 0.11 -0.12 -0.04 1.79 1.75 3a1sA1 LYS 29 HG2 0.03 0.03 -0.15 -0.04 1.46 1.34 3a1sA1 LYS 29 HG3 0.00 0.00 -0.13 -0.04 1.46 1.30 3a1sA1 LYS 29 HD2 0.03 -0.01 -0.23 -0.04 1.69 1.43 3a1sA1 LYS 29 HD3 0.03 0.06 -0.73 -0.04 1.68 1.00 3a1sA1 LYS 29 HE2 -0.01 0.15 -0.17 -0.04 2.99 2.91 3a1sA1 LYS 29 HE3 -0.02 -0.01 -0.21 -0.04 2.99 2.71 3a1sA1 THR 30 H 0.01 0.05 -0.04 -0.55 8.28 7.75 3a1sA1 THR 30 HA 0.02 0.15 0.35 -0.75 4.39 4.16 3a1sA1 THR 30 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 3a1sA1 THR 30 HG23 0.02 0.04 -0.14 -0.04 1.22 1.10 3a1sA1 SER 31 H 0.04 -0.02 -0.41 -0.55 8.46 7.52 3a1sA1 SER 31 HA 0.05 0.13 0.33 -0.75 4.49 4.25 3a1sA1 SER 31 HB2 0.03 0.04 0.03 -0.04 3.95 4.01 3a1sA1 SER 31 HB3 0.02 0.02 -0.02 -0.04 3.93 3.92 3a1sA1 LEU 32 H 0.06 0.47 -0.18 -0.55 8.37 8.17 3a1sA1 LEU 32 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 3a1sA1 LEU 32 HB2 0.04 -0.02 0.03 -0.04 1.64 1.65 3a1sA1 LEU 32 HB3 0.07 0.08 0.07 -0.04 1.64 1.82 3a1sA1 LEU 32 HG 0.03 0.04 -0.24 -0.04 1.64 1.43 3a1sA1 LEU 32 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.77 3a1sA1 LEU 32 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 3a1sA1 PHE 33 H 0.21 0.66 -0.12 -0.55 8.34 8.53 3a1sA1 PHE 33 HA 0.02 0.02 0.33 -0.75 4.62 4.24 3a1sA1 PHE 33 HB2 0.02 0.01 0.02 -0.04 3.15 3.15 3a1sA1 PHE 33 HB3 0.01 0.09 0.12 -0.04 3.06 3.24 3a1sA1 PHE 33 HD2 0.02 0.00 -0.23 -0.04 7.28 7.04 3a1sA1 PHE 33 HE2 0.00 0.05 -0.26 -0.04 7.38 7.13 3a1sA1 PHE 33 HZ -0.02 0.05 -0.67 -0.04 7.32 6.64 3a1sA1 ASN 34 H 0.19 0.60 -0.16 -0.55 8.53 8.61 3a1sA1 ASN 34 HA 0.03 0.09 0.38 -0.75 4.76 4.51 3a1sA1 ASN 34 HB2 0.06 0.04 0.14 -0.04 2.88 3.08 3a1sA1 ASN 34 HB3 0.04 -0.02 -0.03 -0.04 2.79 2.75 3a1sA1 ASN 34 HD21 0.07 -0.06 -0.09 -0.04 7.03 6.91 3a1sA1 ASN 34 HD22 0.06 -0.05 -0.08 -0.04 7.74 7.63 3a1sA1 ALA 35 H -0.00 0.52 -0.15 -0.55 8.40 8.21 3a1sA1 ALA 35 HA -0.04 0.03 0.43 -0.75 4.34 4.00 3a1sA1 ALA 35 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 3a1sA1 LEU 36 H -0.15 0.43 -0.33 -0.55 8.37 7.78 3a1sA1 LEU 36 HA -0.40 0.06 0.55 -0.75 4.35 3.81 3a1sA1 LEU 36 HB2 -0.23 0.08 0.04 -0.04 1.64 1.49 3a1sA1 LEU 36 HB3 -0.72 -0.04 -0.08 -0.04 1.64 0.76 3a1sA1 LEU 36 HG -0.16 0.05 -0.05 -0.04 1.64 1.44 3a1sA1 LEU 36 HD13 -0.03 -0.03 -0.17 -0.04 0.93 0.66 3a1sA1 LEU 36 HD23 -0.42 -0.01 -0.08 -0.04 0.89 0.34 3a1sA1 THR 37 H -0.23 0.43 -0.05 -0.55 8.28 7.87 3a1sA1 THR 37 HA -0.01 0.22 0.72 -0.75 4.39 4.56 3a1sA1 THR 37 HB -0.14 0.06 0.01 -0.04 4.32 4.21 3a1sA1 THR 37 HG23 -0.35 -0.03 -0.22 -0.04 1.22 0.57 3a1sA1 GLY 38 H -0.08 0.52 -0.01 -0.55 8.43 8.31 3a1sA1 GLY 38 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 3a1sA1 GLY 38 HA3 -0.01 -0.04 0.46 -0.51 4.01 3.91 3a1sA1 THR 39 H 0.01 0.13 0.24 -0.55 8.28 8.11 3a1sA1 THR 39 HA 0.04 0.13 0.63 -0.75 4.39 4.44 3a1sA1 THR 39 HB 0.03 0.00 0.19 -0.04 4.32 4.50 3a1sA1 THR 39 HG23 0.02 -0.01 0.04 -0.04 1.22 1.22 3a1sA1 LYS 40 H 0.02 0.53 -0.17 -0.55 8.42 8.25 3a1sA1 LYS 40 HA 0.05 0.09 0.63 -0.75 4.32 4.34 3a1sA1 LYS 40 HB2 0.04 0.34 0.39 -0.04 1.87 2.59 3a1sA1 LYS 40 HB3 0.05 -0.12 0.29 -0.04 1.79 1.97 3a1sA1 LYS 40 HG2 0.04 0.01 0.11 -0.04 1.46 1.58 3a1sA1 LYS 40 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 3a1sA1 LYS 40 HD2 0.03 -0.24 -0.20 -0.04 1.69 1.24 3a1sA1 LYS 40 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 3a1sA1 LYS 40 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3a1sA1 LYS 40 HE3 0.03 0.11 -0.08 -0.04 2.99 3.01 3a1sA1 GLN 41 H 0.10 0.54 0.05 -0.55 8.47 8.61 3a1sA1 GLN 41 HA 0.19 0.18 0.95 -0.75 4.36 4.93 3a1sA1 GLN 41 HB2 0.31 -0.02 -0.01 -0.04 2.15 2.39 3a1sA1 GLN 41 HB3 0.18 -0.03 -0.14 -0.04 2.02 2.00 3a1sA1 GLN 41 HG2 0.10 0.02 -0.45 -0.04 2.40 2.03 3a1sA1 GLN 41 HG3 0.14 -0.01 -0.13 -0.04 2.39 2.34 3a1sA1 GLN 41 HE21 0.25 -0.16 -0.11 -0.04 6.97 6.91 3a1sA1 GLN 41 HE22 0.08 0.42 -0.11 -0.04 7.69 8.04 3a1sA1 TYR 42 H 0.10 0.70 0.43 -0.55 8.29 8.96 3a1sA1 TYR 42 HA 0.02 0.10 0.68 -0.75 4.56 4.61 3a1sA1 TYR 42 HB2 -0.00 -0.01 0.16 -0.04 3.06 3.17 3a1sA1 TYR 42 HB3 0.01 0.04 -0.25 -0.04 2.98 2.74 3a1sA1 TYR 42 HD2 -0.01 0.07 -0.13 -0.04 7.15 7.04 3a1sA1 TYR 42 HE2 -0.04 -0.01 -0.16 -0.04 6.85 6.60 3a1sA1 VAL 43 H 0.08 0.20 0.24 -0.55 8.24 8.22 3a1sA1 VAL 43 HA -0.32 0.36 1.21 -0.75 4.13 4.62 3a1sA1 VAL 43 HB -0.09 0.04 0.07 -0.04 2.12 2.09 3a1sA1 VAL 43 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.67 3a1sA1 VAL 43 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 3a1sA1 ALA 44 H -0.24 0.53 0.33 -0.55 8.40 8.47 3a1sA1 ALA 44 HA -0.03 0.11 0.56 -0.75 4.34 4.23 3a1sA1 ALA 44 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 3a1sA1 ASN 45 H -0.07 0.21 0.16 -0.55 8.53 8.28 3a1sA1 ASN 45 HA -0.06 0.19 0.92 -0.75 4.76 5.07 3a1sA1 ASN 45 HB2 0.05 0.22 -0.00 -0.04 2.88 3.10 3a1sA1 ASN 45 HB3 0.00 -0.08 -0.10 -0.04 2.79 2.57 3a1sA1 ASN 45 HD21 0.03 -0.22 -0.10 -0.04 7.03 6.70 3a1sA1 ASN 45 HD22 0.06 0.61 -0.01 -0.04 7.74 8.35 3a1sA1 TRP 46 H 0.21 0.58 0.09 -0.55 7.97 8.30 3a1sA1 TRP 46 HA -0.01 0.11 0.62 -0.75 4.62 4.58 3a1sA1 TRP 46 HB2 -0.02 -0.10 0.02 -0.04 3.23 3.10 3a1sA1 TRP 46 HB3 -0.00 0.06 0.00 -0.04 3.23 3.25 3a1sA1 TRP 46 HD1 -0.05 0.06 -0.42 -0.04 7.22 6.76 3a1sA1 TRP 46 HE1 -0.10 0.08 0.05 -0.04 10.20 10.19 3a1sA1 TRP 46 HE3 0.01 0.05 0.03 -0.04 7.59 7.64 3a1sA1 TRP 46 HZ2 -0.20 0.07 -0.05 -0.04 7.44 7.22 3a1sA1 TRP 46 HZ3 -0.00 0.02 -0.03 -0.04 7.13 7.08 3a1sA1 TRP 46 HH2 -0.65 -0.01 -0.08 -0.04 7.19 6.40 3a1sA1 PRO 47 HA 0.09 0.01 0.33 -0.51 4.44 4.36 3a1sA1 PRO 47 HB2 0.14 0.02 0.05 -0.04 2.28 2.44 3a1sA1 PRO 47 HB3 0.09 0.04 0.07 -0.04 2.02 2.18 3a1sA1 PRO 47 HG2 0.20 0.06 0.07 -0.04 2.03 2.32 3a1sA1 PRO 47 HG3 0.11 0.07 0.09 -0.04 2.03 2.25 3a1sA1 PRO 47 HD2 0.51 0.08 0.16 -0.04 3.68 4.38 3a1sA1 PRO 47 HD3 0.18 0.16 0.24 -0.04 3.65 4.19 3a1sA1 GLY 48 H 0.06 0.14 0.16 -0.55 8.43 8.25 3a1sA1 GLY 48 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 3a1sA1 GLY 48 HA3 0.05 0.07 0.29 -0.51 4.01 3.92 3a1sA1 VAL 49 H 0.10 0.53 -0.50 -0.55 8.24 7.81 3a1sA1 VAL 49 HA 0.04 0.19 0.87 -0.75 4.13 4.48 3a1sA1 VAL 49 HB 0.04 -0.23 0.16 -0.04 2.12 2.05 3a1sA1 VAL 49 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 3a1sA1 VAL 49 HG23 0.13 0.04 -0.16 -0.04 0.95 0.91 3a1sA1 THR 50 H 0.04 0.11 0.14 -0.55 8.28 8.01 3a1sA1 THR 50 HA 0.04 0.23 0.68 -0.75 4.39 4.59 3a1sA1 THR 50 HB 0.02 0.02 0.12 -0.04 4.32 4.44 3a1sA1 THR 50 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 3a1sA1 VAL 51 H 0.08 -0.01 -0.16 -0.55 8.24 7.60 3a1sA1 VAL 51 HA 0.07 0.02 0.46 -0.75 4.13 3.92 3a1sA1 VAL 51 HB 0.16 0.01 0.05 -0.04 2.12 2.30 3a1sA1 VAL 51 HG13 0.11 0.04 -0.09 -0.04 0.97 0.99 3a1sA1 VAL 51 HG23 0.02 -0.03 0.02 -0.04 0.95 0.92 3a1sA1 GLU 52 H 0.07 0.03 0.22 -0.55 8.60 8.37 3a1sA1 GLU 52 HA -0.01 0.32 0.56 -0.75 4.29 4.41 3a1sA1 GLU 52 HB2 -0.00 0.02 0.15 -0.04 2.09 2.21 3a1sA1 GLU 52 HB3 0.01 -0.10 0.13 -0.04 1.99 1.99 3a1sA1 GLU 52 HG2 -0.09 -0.06 -0.34 -0.04 2.34 1.81 3a1sA1 GLU 52 HG3 -0.08 0.18 0.09 -0.04 2.34 2.49 3a1sA1 LYS 53 H -0.23 0.59 0.07 -0.55 8.42 8.30 3a1sA1 LYS 53 HA -0.29 0.17 0.84 -0.75 4.32 4.29 3a1sA1 LYS 53 HB2 -2.04 0.01 -0.24 -0.04 1.87 -0.44 3a1sA1 LYS 53 HB3 -0.70 -0.06 -0.29 -0.04 1.79 0.70 3a1sA1 LYS 53 HG2 -0.71 -0.03 -0.45 -0.04 1.46 0.23 3a1sA1 LYS 53 HG3 -1.27 0.04 -0.12 -0.04 1.46 0.07 3a1sA1 LYS 53 HD2 -0.91 0.00 -0.14 -0.04 1.69 0.61 3a1sA1 LYS 53 HD3 -1.87 -0.01 -0.12 -0.04 1.68 -0.35 3a1sA1 LYS 53 HE2 -0.38 0.03 -0.07 -0.04 2.99 2.52 3a1sA1 LYS 53 HE3 -0.52 0.02 -0.22 -0.04 2.99 2.24 3a1sA1 LYS 54 H -0.22 0.28 0.14 -0.55 8.42 8.06 3a1sA1 LYS 54 HA -0.33 0.33 1.16 -0.75 4.32 4.73 3a1sA1 LYS 54 HB2 -0.24 -0.04 -0.07 -0.04 1.87 1.48 3a1sA1 LYS 54 HB3 -0.40 -0.06 0.11 -0.04 1.79 1.40 3a1sA1 LYS 54 HG2 -0.32 0.08 -0.23 -0.04 1.46 0.96 3a1sA1 LYS 54 HG3 -0.18 0.04 -0.08 -0.04 1.46 1.20 3a1sA1 LYS 54 HD2 -1.13 -0.08 -0.10 -0.04 1.69 0.34 3a1sA1 LYS 54 HD3 -0.54 0.03 -0.14 -0.04 1.68 0.99 3a1sA1 LYS 54 HE2 -0.13 0.04 -0.09 -0.04 2.99 2.76 3a1sA1 LYS 54 HE3 -0.23 -0.00 -0.08 -0.04 2.99 2.64 3a1sA1 GLU 55 H -0.35 0.68 0.40 -0.55 8.60 8.79 3a1sA1 GLU 55 HA 0.09 0.24 1.15 -0.75 4.29 5.02 3a1sA1 GLU 55 HB2 -0.38 -0.01 0.01 -0.04 2.09 1.66 3a1sA1 GLU 55 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 3a1sA1 GLU 55 HG2 -0.18 -0.00 -0.10 -0.04 2.34 2.01 3a1sA1 GLU 55 HG3 -0.40 -0.07 -0.38 -0.04 2.34 1.46 3a1sA1 GLY 56 H 0.18 0.63 0.45 -0.55 8.43 9.14 3a1sA1 GLY 56 HA2 0.13 0.21 0.92 -0.51 4.01 4.77 3a1sA1 GLY 56 HA3 -0.08 0.00 0.39 -0.51 4.01 3.81 3a1sA1 VAL 57 H 0.03 0.63 0.40 -0.55 8.24 8.75 3a1sA1 VAL 57 HA -0.02 0.00 1.13 -0.75 4.13 4.49 3a1sA1 VAL 57 HB 0.03 0.00 0.03 -0.04 2.12 2.14 3a1sA1 VAL 57 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.79 3a1sA1 VAL 57 HG23 0.05 -0.04 -0.25 -0.04 0.95 0.66 3a1sA1 PHE 58 H -0.28 0.63 0.39 -0.55 8.34 8.53 3a1sA1 PHE 58 HA 0.01 0.11 0.52 -0.75 4.62 4.50 3a1sA1 PHE 58 HB2 0.01 -0.03 0.23 -0.04 3.15 3.32 3a1sA1 PHE 58 HB3 -0.04 0.19 0.10 -0.04 3.06 3.27 3a1sA1 PHE 58 HD2 -0.01 0.01 -0.34 -0.04 7.28 6.90 3a1sA1 PHE 58 HE2 -0.04 -0.05 -0.17 -0.04 7.38 7.08 3a1sA1 PHE 58 HZ -0.05 -0.02 -0.13 -0.04 7.32 7.09 3a1sA1 THR 59 H 0.23 0.17 0.22 -0.55 8.28 8.36 3a1sA1 THR 59 HA 0.05 0.00 1.16 -0.75 4.39 4.85 3a1sA1 THR 59 HB 0.08 0.00 0.00 -0.04 4.32 4.36 3a1sA1 THR 59 HG23 0.04 0.00 -0.11 -0.04 1.22 1.12 3a1sA1 TYR 60 H 0.21 0.77 0.21 -0.55 8.29 8.93 3a1sA1 TYR 60 HA 0.14 0.05 0.69 -0.75 4.56 4.68 3a1sA1 TYR 60 HB2 0.33 0.07 -0.18 -0.04 3.06 3.24 3a1sA1 TYR 60 HB3 0.19 0.06 -0.02 -0.04 2.98 3.17 3a1sA1 TYR 60 HD2 0.09 0.05 -0.07 -0.04 7.15 7.19 3a1sA1 TYR 60 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.77 3a1sA1 LYS 61 H -0.27 0.15 0.11 -0.55 8.42 7.86 3a1sA1 LYS 61 HA -0.17 0.03 0.34 -0.75 4.32 3.77 3a1sA1 LYS 61 HB2 -0.19 0.13 -0.19 -0.04 1.87 1.57 3a1sA1 LYS 61 HB3 -0.05 0.06 0.23 -0.04 1.79 1.98 3a1sA1 LYS 61 HG2 -0.29 0.01 0.06 -0.04 1.46 1.20 3a1sA1 LYS 61 HG3 -1.14 -0.07 -0.03 -0.04 1.46 0.18 3a1sA1 LYS 61 HD2 -0.13 0.02 -0.05 -0.04 1.69 1.50 3a1sA1 LYS 61 HD3 -0.06 0.04 0.01 -0.04 1.68 1.63 3a1sA1 LYS 61 HE2 -0.09 -0.00 0.00 -0.04 2.99 2.86 3a1sA1 LYS 61 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.83 3a1sA1 GLY 62 H -0.01 0.01 -0.26 -0.55 8.43 7.62 3a1sA1 GLY 62 HA2 -0.05 -0.03 0.27 -0.51 4.01 3.68 3a1sA1 GLY 62 HA3 -0.17 0.15 0.46 -0.51 4.01 3.94 3a1sA1 TYR 63 H 0.21 0.44 -0.49 -0.55 8.29 7.90 3a1sA1 TYR 63 HA 0.07 0.20 0.88 -0.75 4.56 4.96 3a1sA1 TYR 63 HB2 0.08 0.01 0.09 -0.04 3.06 3.20 3a1sA1 TYR 63 HB3 0.03 0.14 0.02 -0.04 2.98 3.13 3a1sA1 TYR 63 HD2 0.03 0.12 -0.02 -0.04 7.15 7.23 3a1sA1 TYR 63 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.77 3a1sA1 THR 64 H 0.12 0.90 0.26 -0.55 8.28 9.02 3a1sA1 THR 64 HA -0.02 0.06 1.01 -0.75 4.39 4.68 3a1sA1 THR 64 HB 0.02 0.05 -0.01 -0.04 4.32 4.33 3a1sA1 THR 64 HG23 -0.03 -0.02 -0.24 -0.04 1.22 0.90 3a1sA1 ILE 65 H -0.37 0.63 0.30 -0.55 8.25 8.27 3a1sA1 ILE 65 HA -0.16 0.49 0.99 -0.75 4.18 4.75 3a1sA1 ILE 65 HB -1.72 -0.10 0.09 -0.04 1.89 0.12 3a1sA1 ILE 65 HG12 -0.21 -0.07 -0.11 -0.04 1.49 1.05 3a1sA1 ILE 65 HG13 -0.15 0.17 -0.13 -0.04 1.21 1.06 3a1sA1 ILE 65 HG23 -0.18 -0.02 -0.26 -0.04 0.93 0.43 3a1sA1 ILE 65 HD13 -0.17 -0.05 -0.25 -0.04 0.88 0.37 3a1sA1 ASN 66 H -0.06 0.83 0.32 -0.55 8.53 9.08 3a1sA1 ASN 66 HA -0.02 0.17 0.98 -0.75 4.76 5.14 3a1sA1 ASN 66 HB2 0.01 0.04 -0.02 -0.04 2.88 2.87 3a1sA1 ASN 66 HB3 0.03 -0.02 0.19 -0.04 2.79 2.95 3a1sA1 ASN 66 HD21 0.06 -0.04 -0.09 -0.04 7.03 6.92 3a1sA1 ASN 66 HD22 0.05 0.04 -0.05 -0.04 7.74 7.74 3a1sA1 LEU 67 H 0.04 0.69 0.31 -0.55 8.37 8.86 3a1sA1 LEU 67 HA 0.11 0.00 0.85 -0.75 4.35 4.56 3a1sA1 LEU 67 HB2 0.02 0.00 0.02 -0.04 1.64 1.64 3a1sA1 LEU 67 HB3 0.22 0.00 -0.13 -0.04 1.64 1.70 3a1sA1 LEU 67 HG 0.21 0.04 -0.25 -0.04 1.64 1.60 3a1sA1 LEU 67 HD13 0.08 0.01 -0.17 -0.04 0.93 0.80 3a1sA1 LEU 67 HD23 0.19 0.03 -0.19 -0.04 0.89 0.87 3a1sA1 ILE 68 H 0.13 0.71 0.41 -0.55 8.25 8.95 3a1sA1 ILE 68 HA 0.07 0.00 1.15 -0.75 4.18 4.64 3a1sA1 ILE 68 HB -0.04 0.00 -0.09 -0.04 1.89 1.71 3a1sA1 ILE 68 HG12 -0.07 0.00 -0.30 -0.04 1.49 1.08 3a1sA1 ILE 68 HG13 -0.21 0.13 -0.01 -0.04 1.21 1.07 3a1sA1 ILE 68 HG23 -0.06 0.02 0.01 -0.04 0.93 0.86 3a1sA1 ILE 68 HD13 -0.55 -0.02 -0.10 -0.04 0.88 0.17 3a1sA1 ASP 69 H -0.09 0.61 0.24 -0.55 8.40 8.61 3a1sA1 ASP 69 HA 0.03 0.05 0.73 -0.75 4.63 4.68 3a1sA1 ASP 69 HB2 -0.55 -0.03 0.01 -0.04 2.71 2.10 3a1sA1 ASP 69 HB3 -0.30 -0.03 0.12 -0.04 2.70 2.44 3a1sA1 LEU 70 H 0.04 0.60 0.36 -0.55 8.37 8.82 3a1sA1 LEU 70 HA 0.14 0.10 0.68 -0.75 4.35 4.51 3a1sA1 LEU 70 HB2 0.02 0.02 0.18 -0.04 1.64 1.82 3a1sA1 LEU 70 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 3a1sA1 LEU 70 HG 0.08 0.00 -0.02 -0.04 1.64 1.66 3a1sA1 LEU 70 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.94 3a1sA1 LEU 70 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 3a1sA1 PRO 71 HA -0.03 -0.03 0.50 -0.51 4.44 4.38 3a1sA1 PRO 71 HB2 -0.11 0.06 0.01 -0.04 2.28 2.20 3a1sA1 PRO 71 HB3 -0.07 -0.05 0.13 -0.04 2.02 1.98 3a1sA1 PRO 71 HG2 -0.30 -0.01 0.13 -0.04 2.03 1.80 3a1sA1 PRO 71 HG3 -0.06 0.09 0.10 -0.04 2.03 2.11 3a1sA1 PRO 71 HD2 -0.23 0.07 0.18 -0.04 3.68 3.66 3a1sA1 PRO 71 HD3 -0.02 0.21 0.21 -0.04 3.65 4.00 3a1sA1 GLY 72 H -0.06 -0.01 0.15 -0.55 8.43 7.97 3a1sA1 GLY 72 HA2 -0.09 0.37 0.45 -0.51 4.01 4.23 3a1sA1 GLY 72 HA3 -0.12 -0.16 0.21 -0.51 4.01 3.43 3a1sA1 THR 73 H -0.12 0.64 0.25 -0.55 8.28 8.51 3a1sA1 THR 73 HA -0.09 0.03 0.86 -0.75 4.39 4.44 3a1sA1 THR 73 HB 0.01 0.14 -0.05 -0.04 4.32 4.38 3a1sA1 THR 73 HG23 -0.04 0.04 -0.31 -0.04 1.22 0.87 3a1sA1 TYR 74 H 0.04 0.11 0.13 -0.55 8.29 8.02 3a1sA1 TYR 74 HA 0.03 0.09 0.62 -0.75 4.56 4.54 3a1sA1 TYR 74 HB2 0.00 -0.04 0.10 -0.04 3.06 3.09 3a1sA1 TYR 74 HB3 -0.01 0.04 0.05 -0.04 2.98 3.02 3a1sA1 TYR 74 HD2 -0.01 -0.01 0.05 -0.04 7.15 7.14 3a1sA1 TYR 74 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.82 3a1sA1 SER 75 H 0.15 0.15 0.02 -0.55 8.46 8.23 3a1sA1 SER 75 HA 0.20 0.22 0.42 -0.75 4.49 4.57 3a1sA1 SER 75 HB2 0.27 0.04 0.05 -0.04 3.95 4.27 3a1sA1 SER 75 HB3 0.22 0.11 -0.19 -0.04 3.93 4.03 3a1sA1 LEU 76 H 0.12 0.24 -0.01 -0.55 8.37 8.17 3a1sA1 LEU 76 HA 0.09 0.16 0.93 -0.75 4.35 4.78 3a1sA1 LEU 76 HB2 0.10 0.03 0.10 -0.04 1.64 1.84 3a1sA1 LEU 76 HB3 0.12 0.08 0.12 -0.04 1.64 1.92 3a1sA1 LEU 76 HG 0.07 -0.12 -0.37 -0.04 1.64 1.18 3a1sA1 LEU 76 HD13 0.05 0.03 -0.13 -0.04 0.93 0.84 3a1sA1 LEU 76 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 3a1sA1 GLY 77 H 0.10 0.05 -0.27 -0.55 8.43 7.77 3a1sA1 GLY 77 HA2 0.11 0.23 0.67 -0.51 4.01 4.52 3a1sA1 GLY 77 HA3 0.10 -0.05 0.32 -0.51 4.01 3.86 3a1sA1 TYR 78 H 0.15 0.16 0.04 -0.55 8.29 8.09 3a1sA1 TYR 78 HA 0.02 0.16 0.65 -0.75 4.56 4.64 3a1sA1 TYR 78 HB2 0.07 0.01 -0.28 -0.04 3.06 2.82 3a1sA1 TYR 78 HB3 0.03 -0.03 0.16 -0.04 2.98 3.11 3a1sA1 TYR 78 HD2 0.03 0.10 -0.02 -0.04 7.15 7.21 3a1sA1 TYR 78 HE2 -0.01 0.07 -0.00 -0.04 6.85 6.87 3a1sA1 SER 79 H 0.02 0.05 0.04 -0.55 8.46 8.02 3a1sA1 SER 79 HA -0.01 0.32 0.92 -0.75 4.49 4.96 3a1sA1 SER 79 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 3a1sA1 SER 79 HB3 0.01 0.06 0.18 -0.04 3.93 4.13 3a1sA1 SER 80 H -0.08 0.13 0.06 -0.55 8.46 8.03 3a1sA1 SER 80 HA -0.05 0.00 0.65 -0.75 4.49 4.33 3a1sA1 SER 80 HB2 -0.02 0.00 0.05 -0.04 3.95 3.93 3a1sA1 SER 80 HB3 -0.03 0.00 0.13 -0.04 3.93 3.99 3a1sA1 ILE 81 H -0.07 0.27 0.14 -0.55 8.25 8.05 3a1sA1 ILE 81 HA -0.15 0.16 0.37 -0.75 4.18 3.81 3a1sA1 ILE 81 HB -0.07 0.08 0.12 -0.04 1.89 1.98 3a1sA1 ILE 81 HG12 -0.05 0.02 0.01 -0.04 1.49 1.44 3a1sA1 ILE 81 HG13 -0.10 -0.01 -0.09 -0.04 1.21 0.97 3a1sA1 ILE 81 HG23 -0.05 0.01 0.05 -0.04 0.93 0.91 3a1sA1 ILE 81 HD13 -0.09 0.03 0.03 -0.04 0.88 0.80 3a1sA1 ASP 82 H -0.07 0.06 -0.13 -0.55 8.40 7.71 3a1sA1 ASP 82 HA -0.14 0.13 0.43 -0.75 4.63 4.30 3a1sA1 ASP 82 HB2 -0.05 -0.08 0.09 -0.04 2.71 2.63 3a1sA1 ASP 82 HB3 -0.07 0.19 -0.03 -0.04 2.70 2.75 3a1sA1 GLU 83 H -0.07 -0.02 -0.23 -0.55 8.60 7.74 3a1sA1 GLU 83 HA -0.03 0.17 0.54 -0.75 4.29 4.21 3a1sA1 GLU 83 HB2 -0.01 -0.19 0.00 -0.04 2.09 1.85 3a1sA1 GLU 83 HB3 0.05 0.21 -0.03 -0.04 1.99 2.19 3a1sA1 GLU 83 HG2 0.03 0.21 0.13 -0.04 2.34 2.67 3a1sA1 GLU 83 HG3 0.01 -0.11 0.03 -0.04 2.34 2.24 3a1sA1 LYS 84 H -0.18 0.32 -0.20 -0.55 8.42 7.80 3a1sA1 LYS 84 HA -0.17 0.09 0.44 -0.75 4.32 3.93 3a1sA1 LYS 84 HB2 -0.27 0.04 0.15 -0.04 1.87 1.74 3a1sA1 LYS 84 HB3 -0.38 0.05 -0.01 -0.04 1.79 1.41 3a1sA1 LYS 84 HG2 -1.73 0.01 -0.03 -0.04 1.46 -0.33 3a1sA1 LYS 84 HG3 -0.45 0.04 -0.09 -0.04 1.46 0.92 3a1sA1 LYS 84 HD2 -0.29 -0.06 -0.15 -0.04 1.69 1.15 3a1sA1 LYS 84 HD3 -0.52 0.07 -0.08 -0.04 1.68 1.11 3a1sA1 LYS 84 HE2 -0.45 0.16 -0.14 -0.04 2.99 2.53 3a1sA1 LYS 84 HE3 -0.25 -0.20 -0.39 -0.04 2.99 2.11 3a1sA1 ILE 85 H -0.22 0.55 -0.06 -0.55 8.25 7.97 3a1sA1 ILE 85 HA -0.32 0.06 0.39 -0.75 4.18 3.56 3a1sA1 ILE 85 HB -0.46 0.02 0.19 -0.04 1.89 1.60 3a1sA1 ILE 85 HG12 -0.34 0.03 0.00 -0.04 1.49 1.14 3a1sA1 ILE 85 HG13 -0.24 0.06 0.09 -0.04 1.21 1.08 3a1sA1 ILE 85 HG23 -1.76 0.01 -0.13 -0.04 0.93 -1.00 3a1sA1 ILE 85 HD13 -0.25 -0.04 -0.06 -0.04 0.88 0.50 3a1sA1 ALA 86 H -0.22 0.49 -0.08 -0.55 8.40 8.04 3a1sA1 ALA 86 HA -0.18 0.02 0.44 -0.75 4.34 3.87 3a1sA1 ALA 86 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 3a1sA1 ARG 87 H 0.01 0.62 -0.13 -0.55 8.46 8.41 3a1sA1 ARG 87 HA 0.06 0.04 0.34 -0.75 4.34 4.03 3a1sA1 ARG 87 HB2 0.13 0.01 0.11 -0.04 1.90 2.11 3a1sA1 ARG 87 HB3 0.23 -0.00 0.05 -0.04 1.80 2.04 3a1sA1 ARG 87 HG2 0.16 -0.02 -0.11 -0.04 1.67 1.66 3a1sA1 ARG 87 HG3 0.12 -0.01 0.01 -0.04 1.67 1.75 3a1sA1 ARG 87 HD2 0.24 0.02 -0.02 -0.04 3.22 3.42 3a1sA1 ARG 87 HD3 0.21 0.09 -0.10 -0.04 3.22 3.38 3a1sA1 ASP 88 H 0.08 0.62 -0.08 -0.55 8.40 8.47 3a1sA1 ASP 88 HA 0.08 0.01 0.44 -0.75 4.63 4.41 3a1sA1 ASP 88 HB2 0.01 0.13 0.16 -0.04 2.71 2.97 3a1sA1 ASP 88 HB3 0.07 -0.03 -0.06 -0.04 2.70 2.64 3a1sA1 TYR 89 H 0.05 0.50 -0.28 -0.55 8.29 8.01 3a1sA1 TYR 89 HA 0.07 0.01 0.35 -0.75 4.56 4.24 3a1sA1 TYR 89 HB2 -0.08 0.01 0.10 -0.04 3.06 3.04 3a1sA1 TYR 89 HB3 -0.04 0.10 0.13 -0.04 2.98 3.13 3a1sA1 TYR 89 HD2 0.22 0.05 -0.10 -0.04 7.15 7.27 3a1sA1 TYR 89 HE2 0.13 0.01 -0.05 -0.04 6.85 6.90 3a1sA1 LEU 90 H 0.09 0.50 -0.09 -0.55 8.37 8.33 3a1sA1 LEU 90 HA -0.03 -0.01 0.31 -0.75 4.35 3.87 3a1sA1 LEU 90 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 3a1sA1 LEU 90 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.60 3a1sA1 LEU 90 HG 0.12 0.08 0.04 -0.04 1.64 1.84 3a1sA1 LEU 90 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.76 3a1sA1 LEU 90 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.85 3a1sA1 LEU 91 H -0.00 0.45 -0.28 -0.55 8.37 7.99 3a1sA1 LEU 91 HA -0.05 0.16 0.55 -0.75 4.35 4.26 3a1sA1 LEU 91 HB2 0.05 0.04 0.08 -0.04 1.64 1.77 3a1sA1 LEU 91 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 3a1sA1 LEU 91 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 3a1sA1 LEU 91 HD13 0.32 -0.05 -0.10 -0.04 0.93 1.07 3a1sA1 LEU 91 HD23 -0.20 0.02 -0.08 -0.04 0.89 0.59 3a1sA1 LYS 92 H -0.05 0.45 -0.02 -0.55 8.42 8.25 3a1sA1 LYS 92 HA -0.02 0.22 0.91 -0.75 4.32 4.68 3a1sA1 LYS 92 HB2 0.02 0.03 0.03 -0.04 1.87 1.90 3a1sA1 LYS 92 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 3a1sA1 LYS 92 HG2 0.01 0.03 -0.14 -0.04 1.46 1.31 3a1sA1 LYS 92 HG3 0.02 -0.09 -0.24 -0.04 1.46 1.11 3a1sA1 LYS 92 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 3a1sA1 LYS 92 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3a1sA1 LYS 92 HE2 -0.06 -0.00 -0.07 -0.04 2.99 2.82 3a1sA1 LYS 92 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 3a1sA1 GLY 93 H -0.23 0.38 -0.02 -0.55 8.43 8.02 3a1sA1 GLY 93 HA2 -0.11 0.03 0.54 -0.51 4.01 3.96 3a1sA1 GLY 93 HA3 -0.76 -0.04 0.43 -0.51 4.01 3.13 3a1sA1 ASP 94 H -0.20 0.02 0.09 -0.55 8.40 7.77 3a1sA1 ASP 94 HA -0.05 0.35 0.77 -0.75 4.63 4.94 3a1sA1 ASP 94 HB2 0.03 0.02 0.15 -0.04 2.71 2.87 3a1sA1 ASP 94 HB3 0.03 0.02 -0.02 -0.04 2.70 2.68 3a1sA1 ALA 95 H -0.24 0.10 -0.22 -0.55 8.40 7.49 3a1sA1 ALA 95 HA 0.09 -0.01 0.45 -0.75 4.34 4.12 3a1sA1 ALA 95 HB3 0.13 0.02 -0.01 -0.04 1.41 1.51 3a1sA1 ASP 96 H 0.03 0.45 0.44 -0.55 8.40 8.77 3a1sA1 ASP 96 HA -0.03 0.15 0.73 -0.75 4.63 4.73 3a1sA1 ASP 96 HB2 -0.00 -0.02 0.18 -0.04 2.71 2.83 3a1sA1 ASP 96 HB3 -0.02 0.07 0.13 -0.04 2.70 2.84 3a1sA1 LEU 97 H 0.01 0.30 0.24 -0.55 8.37 8.36 3a1sA1 LEU 97 HA -0.08 0.21 0.46 -0.75 4.35 4.18 3a1sA1 LEU 97 HB2 -0.16 -0.01 -0.02 -0.04 1.64 1.40 3a1sA1 LEU 97 HB3 -0.18 0.19 -0.20 -0.04 1.64 1.40 3a1sA1 LEU 97 HG -0.01 -0.07 -0.17 -0.04 1.64 1.35 3a1sA1 LEU 97 HD13 0.03 -0.04 -0.42 -0.04 0.93 0.45 3a1sA1 LEU 97 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 3a1sA1 VAL 98 H -0.01 0.73 0.30 -0.55 8.24 8.71 3a1sA1 VAL 98 HA 0.07 0.11 1.07 -0.75 4.13 4.64 3a1sA1 VAL 98 HB 0.04 0.06 0.07 -0.04 2.12 2.25 3a1sA1 VAL 98 HG13 0.06 -0.04 -0.26 -0.04 0.97 0.69 3a1sA1 VAL 98 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 3a1sA1 ILE 99 H 0.08 0.71 0.33 -0.55 8.25 8.82 3a1sA1 ILE 99 HA 0.07 0.27 1.04 -0.75 4.18 4.81 3a1sA1 ILE 99 HB 0.08 -0.06 0.12 -0.04 1.89 1.99 3a1sA1 ILE 99 HG12 0.07 0.04 -0.11 -0.04 1.49 1.45 3a1sA1 ILE 99 HG13 0.07 0.00 -0.24 -0.04 1.21 1.00 3a1sA1 ILE 99 HG23 0.07 -0.02 -0.28 -0.04 0.93 0.66 3a1sA1 ILE 99 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.73 3a1sA1 LEU 100 H 0.06 0.60 0.19 -0.55 8.37 8.67 3a1sA1 LEU 100 HA 0.05 0.17 0.81 -0.75 4.35 4.62 3a1sA1 LEU 100 HB2 0.04 0.05 -0.02 -0.04 1.64 1.67 3a1sA1 LEU 100 HB3 0.05 -0.04 0.12 -0.04 1.64 1.73 3a1sA1 LEU 100 HG 0.04 -0.01 -0.10 -0.04 1.64 1.53 3a1sA1 LEU 100 HD13 0.05 0.01 -0.39 -0.04 0.93 0.57 3a1sA1 LEU 100 HD23 0.04 0.04 -0.21 -0.04 0.89 0.72 3a1sA1 VAL 101 H 0.05 0.76 0.30 -0.55 8.24 8.79 3a1sA1 VAL 101 HA 0.05 0.19 0.74 -0.75 4.13 4.36 3a1sA1 VAL 101 HB 0.04 -0.09 0.04 -0.04 2.12 2.06 3a1sA1 VAL 101 HG13 0.04 -0.02 -0.39 -0.04 0.97 0.56 3a1sA1 VAL 101 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 3a1sA1 ALA 102 H 0.06 0.82 0.35 -0.55 8.40 9.08 3a1sA1 ALA 102 HA 0.04 0.02 0.85 -0.75 4.34 4.51 3a1sA1 ALA 102 HB3 0.08 0.02 -0.17 -0.04 1.41 1.29 3a1sA1 ASP 103 H 0.03 0.10 0.09 -0.55 8.40 8.08 3a1sA1 ASP 103 HA 0.02 0.23 0.74 -0.75 4.63 4.86 3a1sA1 ASP 103 HB2 0.02 0.04 0.18 -0.04 2.71 2.91 3a1sA1 ASP 103 HB3 0.02 0.06 0.15 -0.04 2.70 2.89 3a1sA1 SER 104 H 0.02 0.65 0.22 -0.55 8.46 8.80 3a1sA1 SER 104 HA 0.10 0.00 0.20 -0.75 4.49 4.03 3a1sA1 SER 104 HB2 -0.03 0.00 -0.03 -0.04 3.95 3.84 3a1sA1 SER 104 HB3 -0.06 0.00 -0.01 -0.04 3.93 3.82 3a1sA1 VAL 105 H 0.01 0.05 -0.32 -0.55 8.24 7.43 3a1sA1 VAL 105 HA 0.02 0.21 0.48 -0.75 4.13 4.09 3a1sA1 VAL 105 HB 0.00 -0.05 -0.00 -0.04 2.12 2.03 3a1sA1 VAL 105 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.89 3a1sA1 VAL 105 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 3a1sA1 ASN 106 H 0.00 0.10 -0.44 -0.55 8.53 7.65 3a1sA1 ASN 106 HA -0.05 0.00 0.83 -0.75 4.76 4.78 3a1sA1 ASN 106 HB2 0.00 0.00 0.17 -0.04 2.88 3.01 3a1sA1 ASN 106 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 3a1sA1 ASN 106 HD21 -0.01 -0.00 -0.10 -0.04 7.03 6.88 3a1sA1 ASN 106 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.71 3a1sA1 PRO 107 HA 0.00 0.08 0.28 -0.51 4.44 4.30 3a1sA1 PRO 107 HB2 -0.14 0.02 -0.11 -0.04 2.28 2.01 3a1sA1 PRO 107 HB3 0.01 0.08 -0.05 -0.04 2.02 2.03 3a1sA1 PRO 107 HG2 -0.41 -0.02 -0.01 -0.04 2.03 1.54 3a1sA1 PRO 107 HG3 -0.97 0.16 -0.05 -0.04 2.03 1.13 3a1sA1 PRO 107 HD2 -0.17 0.15 -0.01 -0.04 3.68 3.60 3a1sA1 PRO 107 HD3 -0.10 0.29 -0.52 -0.04 3.65 3.28 3a1sA1 GLU 108 H -0.09 0.16 -0.17 -0.55 8.60 7.95 3a1sA1 GLU 108 HA -0.04 0.12 0.14 -0.75 4.29 3.76 3a1sA1 GLU 108 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.05 3a1sA1 GLU 108 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.92 3a1sA1 GLU 108 HG2 -0.07 0.05 -0.02 -0.04 2.34 2.26 3a1sA1 GLU 108 HG3 -0.11 0.05 -0.04 -0.04 2.34 2.20 3a1sA1 GLN 109 H 0.02 0.14 -0.04 -0.55 8.47 8.04 3a1sA1 GLN 109 HA 0.07 0.11 0.54 -0.75 4.36 4.33 3a1sA1 GLN 109 HB2 0.04 0.00 0.12 -0.04 2.15 2.27 3a1sA1 GLN 109 HB3 0.09 0.01 0.08 -0.04 2.02 2.16 3a1sA1 GLN 109 HG2 0.24 -0.04 0.06 -0.04 2.40 2.62 3a1sA1 GLN 109 HG3 0.16 0.06 0.06 -0.04 2.39 2.63 3a1sA1 GLN 109 HE21 -0.29 -0.05 0.01 -0.04 6.97 6.60 3a1sA1 GLN 109 HE22 0.15 0.55 0.18 -0.04 7.69 8.54 3a1sA1 SER 110 H 0.05 0.15 -0.18 -0.55 8.46 7.93 3a1sA1 SER 110 HA 0.07 0.02 0.51 -0.75 4.49 4.33 3a1sA1 SER 110 HB2 0.05 0.21 0.13 -0.04 3.95 4.30 3a1sA1 SER 110 HB3 0.06 0.05 -0.02 -0.04 3.93 3.97 3a1sA1 LEU 111 H 0.07 0.52 -0.14 -0.55 8.37 8.27 3a1sA1 LEU 111 HA 0.08 0.06 0.40 -0.75 4.35 4.13 3a1sA1 LEU 111 HB2 0.06 0.07 0.05 -0.04 1.64 1.79 3a1sA1 LEU 111 HB3 0.09 0.01 -0.00 -0.04 1.64 1.70 3a1sA1 LEU 111 HG 0.07 0.06 -0.04 -0.04 1.64 1.69 3a1sA1 LEU 111 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 3a1sA1 LEU 111 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 3a1sA1 TYR 112 H 0.20 0.36 -0.19 -0.55 8.29 8.11 3a1sA1 TYR 112 HA 0.06 0.06 0.49 -0.75 4.56 4.42 3a1sA1 TYR 112 HB2 0.04 0.02 0.12 -0.04 3.06 3.20 3a1sA1 TYR 112 HB3 0.05 0.13 0.23 -0.04 2.98 3.34 3a1sA1 TYR 112 HD2 0.05 0.07 -0.13 -0.04 7.15 7.10 3a1sA1 TYR 112 HE2 0.05 -0.00 0.02 -0.04 6.85 6.87 3a1sA1 LEU 113 H 0.21 0.56 -0.05 -0.55 8.37 8.55 3a1sA1 LEU 113 HA 0.09 -0.05 0.43 -0.75 4.35 4.08 3a1sA1 LEU 113 HB2 0.14 0.14 0.07 -0.04 1.64 1.94 3a1sA1 LEU 113 HB3 0.09 0.09 0.13 -0.04 1.64 1.91 3a1sA1 LEU 113 HG 0.05 0.01 -0.33 -0.04 1.64 1.33 3a1sA1 LEU 113 HD13 0.07 -0.02 -0.22 -0.04 0.93 0.71 3a1sA1 LEU 113 HD23 0.03 0.04 -0.15 -0.04 0.89 0.76 3a1sA1 LEU 114 H 0.06 0.49 -0.29 -0.55 8.37 8.08 3a1sA1 LEU 114 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 3a1sA1 LEU 114 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 3a1sA1 LEU 114 HB3 0.04 0.13 0.14 -0.04 1.64 1.90 3a1sA1 LEU 114 HG -0.01 0.05 -0.32 -0.04 1.64 1.32 3a1sA1 LEU 114 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.80 3a1sA1 LEU 114 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 3a1sA1 LEU 115 H -0.03 0.47 -0.23 -0.55 8.37 8.04 3a1sA1 LEU 115 HA -0.05 0.06 0.37 -0.75 4.35 3.98 3a1sA1 LEU 115 HB2 -0.16 0.09 0.15 -0.04 1.64 1.68 3a1sA1 LEU 115 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.50 3a1sA1 LEU 115 HG 0.04 0.26 0.11 -0.04 1.64 2.02 3a1sA1 LEU 115 HD13 0.09 -0.04 0.03 -0.04 0.93 0.97 3a1sA1 LEU 115 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 3a1sA1 GLU 116 H -0.11 0.35 -0.26 -0.55 8.60 8.03 3a1sA1 GLU 116 HA -0.01 -0.00 0.38 -0.75 4.29 3.90 3a1sA1 GLU 116 HB2 -0.00 0.16 0.11 -0.04 2.09 2.31 3a1sA1 GLU 116 HB3 0.04 -0.05 0.02 -0.04 1.99 1.97 3a1sA1 GLU 116 HG2 -0.19 -0.02 0.02 -0.04 2.34 2.11 3a1sA1 GLU 116 HG3 -0.28 0.28 0.09 -0.04 2.34 2.39 3a1sA1 ILE 117 H -0.02 0.36 -0.28 -0.55 8.25 7.77 3a1sA1 ILE 117 HA -0.04 0.04 0.36 -0.75 4.18 3.78 3a1sA1 ILE 117 HB -0.01 0.07 0.07 -0.04 1.89 1.98 3a1sA1 ILE 117 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.35 3a1sA1 ILE 117 HG13 0.01 0.10 -0.03 -0.04 1.21 1.25 3a1sA1 ILE 117 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 3a1sA1 ILE 117 HD13 0.03 -0.04 -0.15 -0.04 0.88 0.68 3a1sA1 LEU 118 H -0.06 0.51 -0.08 -0.55 8.37 8.20 3a1sA1 LEU 118 HA -0.14 0.04 0.42 -0.75 4.35 3.92 3a1sA1 LEU 118 HB2 -0.10 0.03 0.12 -0.04 1.64 1.65 3a1sA1 LEU 118 HB3 -0.23 -0.04 0.00 -0.04 1.64 1.33 3a1sA1 LEU 118 HG -0.14 0.15 -0.01 -0.04 1.64 1.60 3a1sA1 LEU 118 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 3a1sA1 LEU 118 HD23 -0.68 -0.02 -0.03 -0.04 0.89 0.12 3a1sA1 GLU 119 H 0.01 0.35 -0.37 -0.55 8.60 8.05 3a1sA1 GLU 119 HA 0.08 0.04 0.30 -0.75 4.29 3.95 3a1sA1 GLU 119 HB2 0.15 0.16 0.13 -0.04 2.09 2.49 3a1sA1 GLU 119 HB3 0.20 -0.16 0.10 -0.04 1.99 2.09 3a1sA1 GLU 119 HG2 0.07 -0.05 0.01 -0.04 2.34 2.33 3a1sA1 GLU 119 HG3 0.03 0.17 0.03 -0.04 2.34 2.54 3a1sA1 GLU 121 HA 0.08 0.04 0.22 -0.75 4.29 3.88 3a1sA1 GLU 121 HB2 -0.01 -0.10 0.29 -0.04 2.09 2.22 3a1sA1 GLU 121 HB3 -0.03 -0.02 0.22 -0.04 1.99 2.12 3a1sA1 GLU 121 HG2 0.01 0.05 -0.00 -0.04 2.34 2.35 3a1sA1 GLU 121 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 3a1sA1 LYS 122 H 0.10 0.27 0.17 -0.55 8.42 8.41 3a1sA1 LYS 122 HA -0.02 0.18 0.89 -0.75 4.32 4.61 3a1sA1 LYS 122 HB2 0.02 -0.07 -0.08 -0.04 1.87 1.71 3a1sA1 LYS 122 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 3a1sA1 LYS 122 HG2 -0.05 0.03 -0.12 -0.04 1.46 1.29 3a1sA1 LYS 122 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 3a1sA1 LYS 122 HD2 -0.05 0.02 0.01 -0.04 1.69 1.62 3a1sA1 LYS 122 HD3 -0.04 0.09 -0.05 -0.04 1.68 1.64 3a1sA1 LYS 122 HE2 -0.08 -0.10 -0.09 -0.04 2.99 2.67 3a1sA1 LYS 122 HE3 -0.07 0.24 0.06 -0.04 2.99 3.18 3a1sA1 LYS 123 H -0.08 0.24 0.12 -0.55 8.42 8.15 3a1sA1 LYS 123 HA -0.01 0.00 0.64 -0.75 4.32 4.20 3a1sA1 LYS 123 HB2 -0.29 0.10 0.29 -0.04 1.87 1.93 3a1sA1 LYS 123 HB3 -0.93 -0.06 0.01 -0.04 1.79 0.77 3a1sA1 LYS 123 HG2 -0.40 -0.10 0.02 -0.04 1.46 0.95 3a1sA1 LYS 123 HG3 -0.19 -0.00 0.01 -0.04 1.46 1.24 3a1sA1 LYS 123 HD2 -0.26 0.19 0.06 -0.04 1.69 1.64 3a1sA1 LYS 123 HD3 -0.72 -0.05 -0.10 -0.04 1.68 0.77 3a1sA1 LYS 123 HE2 -0.01 0.04 -0.20 -0.04 2.99 2.78 3a1sA1 LYS 123 HE3 -0.08 -0.11 -0.21 -0.04 2.99 2.55 3a1sA1 VAL 124 H 0.28 0.22 0.27 -0.55 8.24 8.45 3a1sA1 VAL 124 HA 0.06 0.30 1.03 -0.75 4.13 4.76 3a1sA1 VAL 124 HB 0.02 -0.01 0.01 -0.04 2.12 2.11 3a1sA1 VAL 124 HG13 0.04 -0.04 -0.22 -0.04 0.97 0.70 3a1sA1 VAL 124 HG23 0.05 0.07 -0.34 -0.04 0.95 0.69 3a1sA1 ILE 125 H 0.09 0.61 0.36 -0.55 8.25 8.77 3a1sA1 ILE 125 HA 0.14 0.26 0.88 -0.75 4.18 4.71 3a1sA1 ILE 125 HB 0.10 -0.06 0.04 -0.04 1.89 1.93 3a1sA1 ILE 125 HG12 0.23 0.03 -0.07 -0.04 1.49 1.64 3a1sA1 ILE 125 HG13 0.28 0.00 -0.29 -0.04 1.21 1.16 3a1sA1 ILE 125 HG23 0.07 -0.03 -0.32 -0.04 0.93 0.61 3a1sA1 ILE 125 HD13 0.14 0.01 -0.29 -0.04 0.88 0.70 3a1sA1 LEU 126 H 0.07 0.72 0.20 -0.55 8.37 8.81 3a1sA1 LEU 126 HA 0.07 0.17 0.93 -0.75 4.35 4.76 3a1sA1 LEU 126 HB2 0.06 0.04 -0.01 -0.04 1.64 1.69 3a1sA1 LEU 126 HB3 0.06 0.03 0.16 -0.04 1.64 1.85 3a1sA1 LEU 126 HG 0.10 -0.10 -0.27 -0.04 1.64 1.34 3a1sA1 LEU 126 HD13 0.08 0.04 -0.07 -0.04 0.93 0.94 3a1sA1 LEU 126 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.83 3a1sA1 ALA 127 H 0.07 0.67 0.20 -0.55 8.40 8.79 3a1sA1 ALA 127 HA 0.08 0.31 0.82 -0.75 4.34 4.80 3a1sA1 ALA 127 HB3 0.06 -0.02 -0.05 -0.04 1.41 1.35 3a1sA1 THR 129 HA 0.03 -0.00 0.39 -0.75 4.39 4.05 3a1sA1 THR 129 HB 0.04 0.08 -0.33 -0.04 4.32 4.07 3a1sA1 THR 129 HG23 0.03 0.03 -0.06 -0.04 1.22 1.17 3a1sA1 ALA 130 H 0.01 0.00 0.23 -0.55 8.40 8.10 3a1sA1 ALA 130 HA -0.00 -0.12 0.49 -0.75 4.34 3.95 3a1sA1 ALA 130 HB3 0.00 0.06 0.22 -0.04 1.41 1.65 3a1sA1 ILE 131 H -0.02 0.56 0.03 -0.55 8.25 8.28 3a1sA1 ILE 131 HA -0.12 0.14 0.36 -0.75 4.18 3.80 3a1sA1 ILE 131 HB -0.07 0.06 0.05 -0.04 1.89 1.88 3a1sA1 ILE 131 HG12 -0.22 0.02 -0.04 -0.04 1.49 1.21 3a1sA1 ILE 131 HG13 -0.20 -0.01 0.04 -0.04 1.21 1.00 3a1sA1 ILE 131 HG23 0.02 -0.01 -0.36 -0.04 0.93 0.54 3a1sA1 ILE 131 HD13 -0.76 0.02 0.02 -0.04 0.88 0.12 3a1sA1 ASP 132 H -0.01 -0.05 -0.28 -0.55 8.40 7.50 3a1sA1 ASP 132 HA -0.01 0.17 0.43 -0.75 4.63 4.46 3a1sA1 ASP 132 HB2 -0.00 0.14 0.03 -0.04 2.71 2.83 3a1sA1 ASP 132 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.67 3a1sA1 GLU 133 H -0.01 0.10 -0.21 -0.55 8.60 7.93 3a1sA1 GLU 133 HA -0.01 0.12 0.55 -0.75 4.29 4.20 3a1sA1 GLU 133 HB2 -0.00 -0.09 0.11 -0.04 2.09 2.07 3a1sA1 GLU 133 HB3 -0.01 0.11 0.18 -0.04 1.99 2.22 3a1sA1 GLU 133 HG2 -0.00 0.05 -0.16 -0.04 2.34 2.19 3a1sA1 GLU 133 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 3a1sA1 ALA 134 H -0.03 0.35 -0.07 -0.55 8.40 8.10 3a1sA1 ALA 134 HA -0.01 0.07 0.35 -0.75 4.34 3.99 3a1sA1 ALA 134 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.31 3a1sA1 LYS 135 H -0.04 0.42 -0.21 -0.55 8.42 8.03 3a1sA1 LYS 135 HA -0.03 0.06 0.37 -0.75 4.32 3.97 3a1sA1 LYS 135 HB2 -0.02 0.08 0.09 -0.04 1.87 1.98 3a1sA1 LYS 135 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.71 3a1sA1 LYS 135 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 3a1sA1 LYS 135 HG3 -0.05 0.27 0.12 -0.04 1.46 1.76 3a1sA1 LYS 135 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 3a1sA1 LYS 135 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3a1sA1 LYS 135 HE2 0.01 0.02 -0.05 -0.04 2.99 2.94 3a1sA1 LYS 135 HE3 -0.01 -0.10 -0.21 -0.04 2.99 2.63 3a1sA1 LYS 136 H -0.01 0.25 -0.35 -0.55 8.42 7.75 3a1sA1 LYS 136 HA -0.00 0.02 0.34 -0.75 4.32 3.93 3a1sA1 LYS 136 HB2 -0.00 0.14 0.13 -0.04 1.87 2.10 3a1sA1 LYS 136 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.76 3a1sA1 LYS 136 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 3a1sA1 LYS 136 HG3 -0.01 0.23 0.16 -0.04 1.46 1.80 3a1sA1 LYS 136 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 3a1sA1 LYS 136 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3a1sA1 LYS 136 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.84 3a1sA1 LYS 136 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 3a1sA1 THR 137 H -0.01 0.34 -0.32 -0.55 8.28 7.74 3a1sA1 THR 137 HA 0.00 0.01 0.46 -0.75 4.39 4.11 3a1sA1 THR 137 HB 0.00 -0.06 0.13 -0.04 4.32 4.36 3a1sA1 THR 137 HG23 -0.00 0.02 0.07 -0.04 1.22 1.26 3a1sA1 GLY 138 H -0.00 0.45 -0.57 -0.55 8.43 7.76 3a1sA1 GLY 138 HA2 -0.00 0.04 0.22 -0.51 4.01 3.76 3a1sA1 GLY 138 HA3 0.00 0.07 0.43 -0.51 4.01 4.00 3a1sA1 LYS 140 HA -0.02 -0.16 0.13 -0.75 4.32 3.52 3a1sA1 LYS 140 HB2 0.00 0.06 0.21 -0.04 1.87 2.10 3a1sA1 LYS 140 HB3 0.00 -0.06 0.17 -0.04 1.79 1.86 3a1sA1 LYS 140 HG2 -0.00 -0.02 -0.29 -0.04 1.46 1.11 3a1sA1 LYS 140 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 3a1sA1 LYS 140 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 3a1sA1 LYS 140 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 3a1sA1 LYS 140 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 3a1sA1 LYS 140 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3a1sA1 ILE 141 H -0.09 0.07 0.09 -0.55 8.25 7.78 3a1sA1 ILE 141 HA -0.43 0.44 1.10 -0.75 4.18 4.53 3a1sA1 ILE 141 HB -0.37 -0.12 0.10 -0.04 1.89 1.46 3a1sA1 ILE 141 HG12 -0.42 0.13 -0.11 -0.04 1.49 1.05 3a1sA1 ILE 141 HG13 -0.17 -0.00 -0.13 -0.04 1.21 0.87 3a1sA1 ILE 141 HG23 -0.49 -0.02 -0.18 -0.04 0.93 0.20 3a1sA1 ILE 141 HD13 -0.18 -0.02 -0.04 -0.04 0.88 0.60 3a1sA1 ASP 142 H -0.18 0.88 0.29 -0.55 8.40 8.84 3a1sA1 ASP 142 HA 0.06 0.06 0.75 -0.75 4.63 4.75 3a1sA1 ASP 142 HB2 0.01 0.15 0.05 -0.04 2.71 2.88 3a1sA1 ASP 142 HB3 0.01 0.04 0.29 -0.04 2.70 2.99 3a1sA1 ARG 143 H 0.06 0.25 0.19 -0.55 8.46 8.41 3a1sA1 ARG 143 HA 0.01 0.09 0.33 -0.75 4.34 4.01 3a1sA1 ARG 143 HB2 -0.65 0.03 0.10 -0.04 1.90 1.35 3a1sA1 ARG 143 HB3 -0.20 0.00 0.08 -0.04 1.80 1.65 3a1sA1 ARG 143 HG2 -0.18 0.02 -0.04 -0.04 1.67 1.43 3a1sA1 ARG 143 HG3 -0.30 -0.03 -0.03 -0.04 1.67 1.27 3a1sA1 ARG 143 HD2 -0.37 0.38 -0.01 -0.04 3.22 3.18 3a1sA1 ARG 143 HD3 -1.25 -0.12 -0.02 -0.04 3.22 1.79 3a1sA1 TYR 144 H 0.12 0.09 -0.10 -0.55 8.29 7.85 3a1sA1 TYR 144 HA -0.03 0.11 0.49 -0.75 4.56 4.37 3a1sA1 TYR 144 HB2 -0.03 0.02 0.09 -0.04 3.06 3.10 3a1sA1 TYR 144 HB3 -0.01 -0.03 0.08 -0.04 2.98 2.98 3a1sA1 TYR 144 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.05 3a1sA1 TYR 144 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 3a1sA1 GLU 145 H 0.09 0.12 -0.27 -0.55 8.60 7.99 3a1sA1 GLU 145 HA -0.14 0.06 0.37 -0.75 4.29 3.83 3a1sA1 GLU 145 HB2 0.03 0.10 0.12 -0.04 2.09 2.29 3a1sA1 GLU 145 HB3 0.06 0.03 -0.13 -0.04 1.99 1.91 3a1sA1 GLU 145 HG2 0.19 -0.17 0.01 -0.04 2.34 2.34 3a1sA1 GLU 145 HG3 0.09 0.27 0.05 -0.04 2.34 2.70 3a1sA1 LEU 146 H 0.01 0.35 -0.19 -0.55 8.37 7.99 3a1sA1 LEU 146 HA 0.06 0.06 0.45 -0.75 4.35 4.17 3a1sA1 LEU 146 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 3a1sA1 LEU 146 HB3 0.07 -0.02 -0.06 -0.04 1.64 1.59 3a1sA1 LEU 146 HG -0.02 0.11 -0.01 -0.04 1.64 1.68 3a1sA1 LEU 146 HD13 0.10 -0.03 -0.14 -0.04 0.93 0.82 3a1sA1 LEU 146 HD23 0.16 -0.00 -0.09 -0.04 0.89 0.91 3a1sA1 GLN 147 H -0.04 0.49 -0.11 -0.55 8.47 8.26 3a1sA1 GLN 147 HA -0.01 0.10 0.43 -0.75 4.36 4.13 3a1sA1 GLN 147 HB2 -0.07 0.03 0.16 -0.04 2.15 2.23 3a1sA1 GLN 147 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 3a1sA1 GLN 147 HG2 -0.02 0.10 0.10 -0.04 2.40 2.53 3a1sA1 GLN 147 HG3 -0.04 0.20 0.13 -0.04 2.39 2.64 3a1sA1 GLN 147 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 3a1sA1 GLN 147 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 3a1sA1 LYS 148 H -0.21 0.49 -0.20 -0.55 8.42 7.95 3a1sA1 LYS 148 HA -0.17 0.04 0.44 -0.75 4.32 3.87 3a1sA1 LYS 148 HB2 -0.63 -0.00 0.09 -0.04 1.87 1.29 3a1sA1 LYS 148 HB3 -0.32 0.06 0.14 -0.04 1.79 1.64 3a1sA1 LYS 148 HG2 -0.39 0.03 -0.17 -0.04 1.46 0.89 3a1sA1 LYS 148 HG3 -0.22 -0.02 0.03 -0.04 1.46 1.21 3a1sA1 LYS 148 HD2 -0.15 -0.02 -0.03 -0.04 1.69 1.44 3a1sA1 LYS 148 HD3 -0.32 -0.04 -0.03 -0.04 1.68 1.25 3a1sA1 LYS 148 HE2 -0.26 0.00 -0.02 -0.04 2.99 2.67 3a1sA1 LYS 148 HE3 -0.33 0.02 -0.04 -0.04 2.99 2.60 3a1sA1 HIS 149 H 0.09 0.49 -0.13 -0.55 8.41 8.32 3a1sA1 HIS 149 HA 0.05 0.08 0.40 -0.75 4.63 4.41 3a1sA1 HIS 149 HB2 -0.02 0.07 0.11 -0.04 3.26 3.39 3a1sA1 HIS 149 HB3 -0.02 -0.06 0.03 -0.04 3.20 3.11 3a1sA1 HIS 149 HD2 -0.13 -0.02 -0.02 -0.04 6.97 6.75 3a1sA1 HIS 149 HE1 -0.05 -0.04 -0.02 -0.04 7.75 7.60 3a1sA1 LEU 150 H 0.08 0.29 -0.25 -0.55 8.37 7.94 3a1sA1 LEU 150 HA 0.12 0.18 0.84 -0.75 4.35 4.73 3a1sA1 LEU 150 HB2 0.05 0.05 0.01 -0.04 1.64 1.71 3a1sA1 LEU 150 HB3 0.04 -0.06 -0.00 -0.04 1.64 1.58 3a1sA1 LEU 150 HG 0.12 0.01 -0.11 -0.04 1.64 1.62 3a1sA1 LEU 150 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.84 3a1sA1 LEU 150 HD23 0.16 0.01 -0.13 -0.04 0.89 0.89 3a1sA1 GLY 151 H 0.02 0.44 -0.04 -0.55 8.43 8.30 3a1sA1 GLY 151 HA2 0.01 0.08 0.30 -0.51 4.01 3.90 3a1sA1 GLY 151 HA3 0.06 0.01 0.34 -0.51 4.01 3.91 3a1sA1 ILE 152 H 0.02 0.12 -0.10 -0.55 8.25 7.74 3a1sA1 ILE 152 HA 0.05 0.16 0.91 -0.75 4.18 4.54 3a1sA1 ILE 152 HB 0.12 0.28 0.21 -0.04 1.89 2.45 3a1sA1 ILE 152 HG12 0.02 -0.07 -0.22 -0.04 1.49 1.18 3a1sA1 ILE 152 HG13 0.04 -0.01 -0.36 -0.04 1.21 0.84 3a1sA1 ILE 152 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 3a1sA1 ILE 152 HD13 0.02 -0.03 -0.21 -0.04 0.88 0.61 3a1sA1 PRO 153 HA -0.04 0.03 0.58 -0.51 4.44 4.50 3a1sA1 PRO 153 HB2 0.02 -0.05 0.00 -0.04 2.28 2.21 3a1sA1 PRO 153 HB3 -0.05 0.01 0.08 -0.04 2.02 2.01 3a1sA1 PRO 153 HG2 -0.17 0.06 0.08 -0.04 2.03 1.96 3a1sA1 PRO 153 HG3 -0.28 0.05 0.09 -0.04 2.03 1.85 3a1sA1 PRO 153 HD2 0.12 0.32 0.38 -0.04 3.68 4.46 3a1sA1 PRO 153 HD3 -0.14 0.13 0.30 -0.04 3.65 3.90 3a1sA1 VAL 154 H -0.04 0.19 0.21 -0.55 8.24 8.05 3a1sA1 VAL 154 HA 0.03 0.32 0.99 -0.75 4.13 4.71 3a1sA1 VAL 154 HB -0.05 -0.04 0.11 -0.04 2.12 2.09 3a1sA1 VAL 154 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 3a1sA1 VAL 154 HG23 0.03 0.04 -0.26 -0.04 0.95 0.72 3a1sA1 VAL 155 H 0.05 0.75 0.28 -0.55 8.24 8.77 3a1sA1 VAL 155 HA -0.09 0.13 0.95 -0.75 4.13 4.37 3a1sA1 VAL 155 HB 0.03 -0.02 -0.01 -0.04 2.12 2.08 3a1sA1 VAL 155 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 3a1sA1 VAL 155 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 3a1sA1 PHE 156 H -0.05 0.15 0.11 -0.55 8.34 7.99 3a1sA1 PHE 156 HA 0.01 0.13 0.70 -0.75 4.62 4.70 3a1sA1 PHE 156 HB2 -0.00 -0.03 0.11 -0.04 3.15 3.19 3a1sA1 PHE 156 HB3 -0.00 -0.05 -0.04 -0.04 3.06 2.93 3a1sA1 PHE 156 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.14 3a1sA1 PHE 156 HE2 -0.04 0.07 -0.06 -0.04 7.38 7.31 3a1sA1 PHE 156 HZ -0.09 0.05 -0.24 -0.04 7.32 7.00 3a1sA1 THR 157 H 0.11 0.25 0.25 -0.55 8.28 8.35 3a1sA1 THR 157 HA 0.06 0.40 0.87 -0.75 4.39 4.97 3a1sA1 THR 157 HB 0.02 -0.00 -0.08 -0.04 4.32 4.22 3a1sA1 THR 157 HG23 0.04 0.05 -0.37 -0.04 1.22 0.89 3a1sA1 SER 158 H 0.02 0.76 0.17 -0.55 8.46 8.86 3a1sA1 SER 158 HA 0.01 -0.04 0.77 -0.75 4.49 4.48 3a1sA1 SER 158 HB2 0.01 0.01 0.07 -0.04 3.95 3.99 3a1sA1 SER 158 HB3 0.01 0.01 0.18 -0.04 3.93 4.09 3a1sA1 SER 159 H 0.01 0.13 0.12 -0.55 8.46 8.17 3a1sA1 SER 159 HA -0.01 0.24 0.62 -0.75 4.49 4.59 3a1sA1 SER 159 HB2 0.01 -0.07 0.01 -0.04 3.95 3.86 3a1sA1 SER 159 HB3 0.01 0.16 -0.00 -0.04 3.93 4.05 3a1sA1 VAL 160 H 0.00 -0.17 -0.18 -0.55 8.24 7.34 3a1sA1 VAL 160 HA 0.00 0.27 0.72 -0.75 4.13 4.37 3a1sA1 VAL 160 HB 0.00 -0.18 0.12 -0.04 2.12 2.02 3a1sA1 VAL 160 HG13 0.00 0.04 -0.15 -0.04 0.97 0.82 3a1sA1 VAL 160 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 3a1sA1 THR 161 H 0.00 -0.15 -0.01 -0.55 8.28 7.58 3a1sA1 THR 161 HA 0.00 0.30 0.64 -0.75 4.39 4.58 3a1sA1 THR 161 HB 0.01 0.12 0.08 -0.04 4.32 4.49 3a1sA1 THR 161 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 3a1sA1 GLY 162 H -0.00 0.18 -0.10 -0.55 8.43 7.96 3a1sA1 GLY 162 HA2 -0.01 0.10 0.33 -0.51 4.01 3.91 3a1sA1 GLY 162 HA3 -0.01 0.21 0.68 -0.51 4.01 4.39 3a1sA1 GLU 163 H 0.01 -0.05 -0.23 -0.55 8.60 7.79 3a1sA1 GLU 163 HA 0.02 0.09 0.43 -0.75 4.29 4.07 3a1sA1 GLU 163 HB2 0.03 0.09 0.04 -0.04 2.09 2.21 3a1sA1 GLU 163 HB3 0.03 -0.19 0.02 -0.04 1.99 1.81 3a1sA1 GLU 163 HG2 0.08 0.09 -0.42 -0.04 2.34 2.05 3a1sA1 GLU 163 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 3a1sA1 GLY 164 H 0.02 0.15 0.24 -0.55 8.43 8.29 3a1sA1 GLY 164 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 3a1sA1 GLY 164 HA3 0.04 0.47 0.42 -0.51 4.01 4.43 3a1sA1 LEU 165 H -0.02 0.50 -0.43 -0.55 8.37 7.87 3a1sA1 LEU 165 HA -0.06 0.07 0.28 -0.75 4.35 3.88 3a1sA1 LEU 165 HB2 -0.05 0.05 0.12 -0.04 1.64 1.72 3a1sA1 LEU 165 HB3 -0.11 0.07 -0.04 -0.04 1.64 1.52 3a1sA1 LEU 165 HG -0.03 0.03 -0.11 -0.04 1.64 1.49 3a1sA1 LEU 165 HD13 -0.06 0.03 -0.02 -0.04 0.93 0.84 3a1sA1 LEU 165 HD23 -0.05 -0.03 -0.14 -0.04 0.89 0.64 3a1sA1 GLU 166 H -0.03 0.12 -0.05 -0.55 8.60 8.09 3a1sA1 GLU 166 HA -0.13 0.15 0.53 -0.75 4.29 4.09 3a1sA1 GLU 166 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 3a1sA1 GLU 166 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 3a1sA1 GLU 166 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 3a1sA1 GLU 166 HG3 0.04 0.05 0.03 -0.04 2.34 2.42 3a1sA1 GLU 167 H -0.02 0.00 -0.26 -0.55 8.60 7.77 3a1sA1 GLU 167 HA -0.01 0.08 0.44 -0.75 4.29 4.05 3a1sA1 GLU 167 HB2 -0.02 0.11 0.09 -0.04 2.09 2.23 3a1sA1 GLU 167 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 3a1sA1 GLU 167 HG2 -0.00 0.07 0.04 -0.04 2.34 2.40 3a1sA1 GLU 167 HG3 -0.00 -0.13 0.06 -0.04 2.34 2.23 3a1sA1 LEU 168 H -0.05 0.53 -0.28 -0.55 8.37 8.02 3a1sA1 LEU 168 HA -0.02 0.03 0.37 -0.75 4.35 3.98 3a1sA1 LEU 168 HB2 -0.01 0.00 -0.01 -0.04 1.64 1.58 3a1sA1 LEU 168 HB3 -0.06 0.15 0.10 -0.04 1.64 1.78 3a1sA1 LEU 168 HG 0.00 0.02 -0.30 -0.04 1.64 1.32 3a1sA1 LEU 168 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 3a1sA1 LEU 168 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 3a1sA1 LYS 169 H -0.19 0.42 -0.15 -0.55 8.42 7.95 3a1sA1 LYS 169 HA -0.10 0.04 0.34 -0.75 4.32 3.84 3a1sA1 LYS 169 HB2 -0.79 0.07 0.16 -0.04 1.87 1.26 3a1sA1 LYS 169 HB3 -1.11 -0.02 -0.03 -0.04 1.79 0.59 3a1sA1 LYS 169 HG2 -0.18 -0.01 -0.02 -0.04 1.46 1.20 3a1sA1 LYS 169 HG3 -0.28 0.19 0.08 -0.04 1.46 1.41 3a1sA1 LYS 169 HD2 -0.23 -0.08 0.00 -0.04 1.69 1.35 3a1sA1 LYS 169 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.57 3a1sA1 LYS 169 HE2 -0.85 0.05 -0.01 -0.04 2.99 2.14 3a1sA1 LYS 169 HE3 -0.35 -0.04 -0.08 -0.04 2.99 2.48 3a1sA1 GLU 170 H -0.23 0.52 -0.21 -0.55 8.60 8.14 3a1sA1 GLU 170 HA 0.17 0.03 0.40 -0.75 4.29 4.13 3a1sA1 GLU 170 HB2 0.12 -0.01 0.09 -0.04 2.09 2.25 3a1sA1 GLU 170 HB3 0.01 0.10 0.15 -0.04 1.99 2.21 3a1sA1 GLU 170 HG2 0.06 -0.03 -0.03 -0.04 2.34 2.30 3a1sA1 GLU 170 HG3 0.05 0.01 -0.20 -0.04 2.34 2.16 3a1sA1 LYS 171 H -0.03 0.51 -0.20 -0.55 8.42 8.15 3a1sA1 LYS 171 HA 0.02 0.01 0.41 -0.75 4.32 4.00 3a1sA1 LYS 171 HB2 0.02 0.06 0.07 -0.04 1.87 1.97 3a1sA1 LYS 171 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.74 3a1sA1 LYS 171 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 3a1sA1 LYS 171 HG3 -0.01 0.24 0.05 -0.04 1.46 1.69 3a1sA1 LYS 171 HD2 -0.01 -0.03 -0.18 -0.04 1.69 1.42 3a1sA1 LYS 171 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.53 3a1sA1 LYS 171 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 3a1sA1 LYS 171 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 3a1sA1 ILE 172 H 0.00 0.61 -0.19 -0.55 8.25 8.12 3a1sA1 ILE 172 HA 0.06 0.01 0.35 -0.75 4.18 3.85 3a1sA1 ILE 172 HB 0.01 0.15 0.12 -0.04 1.89 2.13 3a1sA1 ILE 172 HG12 0.06 -0.04 -0.12 -0.04 1.49 1.35 3a1sA1 ILE 172 HG13 0.04 0.18 -0.05 -0.04 1.21 1.34 3a1sA1 ILE 172 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.61 3a1sA1 ILE 172 HD13 0.15 -0.04 -0.18 -0.04 0.88 0.77 3a1sA1 VAL 173 H -0.02 0.47 -0.16 -0.55 8.24 7.97 3a1sA1 VAL 173 HA -0.22 0.08 0.34 -0.75 4.13 3.58 3a1sA1 VAL 173 HB -0.74 -0.00 0.01 -0.04 2.12 1.35 3a1sA1 VAL 173 HG13 -0.11 0.03 -0.03 -0.04 0.97 0.82 3a1sA1 VAL 173 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 3a1sA1 GLU 174 H 0.00 0.54 -0.12 -0.55 8.60 8.48 3a1sA1 GLU 174 HA 0.00 0.03 0.45 -0.75 4.29 4.02 3a1sA1 GLU 174 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 3a1sA1 GLU 174 HB3 0.03 0.01 0.14 -0.04 1.99 2.13 3a1sA1 GLU 174 HG2 0.01 0.03 -0.21 -0.04 2.34 2.13 3a1sA1 GLU 174 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 3a1sA1 TYR 175 H 0.14 0.65 -0.13 -0.55 8.29 8.40 3a1sA1 TYR 175 HA -0.00 0.00 0.40 -0.75 4.56 4.20 3a1sA1 TYR 175 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 3a1sA1 TYR 175 HB3 0.00 0.05 0.02 -0.04 2.98 3.02 3a1sA1 TYR 175 HD2 0.02 -0.01 0.06 -0.04 7.15 7.18 3a1sA1 TYR 175 HE2 0.04 0.19 0.12 -0.04 6.85 7.16 3a1sA1 ALA 176 H 0.04 0.45 -0.21 -0.55 8.40 8.13 3a1sA1 ALA 176 HA -0.06 0.08 0.36 -0.75 4.34 3.96 3a1sA1 ALA 176 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.35 3a1sA1 GLN 177 H 0.03 0.25 -0.48 -0.55 8.47 7.72 3a1sA1 GLN 177 HA 0.05 0.04 0.44 -0.75 4.36 4.13 3a1sA1 GLN 177 HB2 0.04 0.13 0.10 -0.04 2.15 2.37 3a1sA1 GLN 177 HB3 0.05 -0.12 0.06 -0.04 2.02 1.97 3a1sA1 GLN 177 HG2 0.08 -0.07 0.01 -0.04 2.40 2.38 3a1sA1 GLN 177 HG3 -0.05 0.30 0.09 -0.04 2.39 2.69 3a1sA1 GLN 177 HE21 0.08 -0.09 -0.01 -0.04 6.97 6.92 3a1sA1 GLN 177 HE22 0.07 -0.00 0.01 -0.04 7.69 7.73 3a1sA1 LYS 178 H 0.11 0.23 -0.32 -0.55 8.42 7.89 3a1sA1 LYS 178 HA 0.06 -0.11 0.42 -0.75 4.32 3.93 3a1sA1 LYS 178 HB2 0.27 0.26 0.16 -0.04 1.87 2.52 3a1sA1 LYS 178 HB3 0.12 -0.09 0.10 -0.04 1.79 1.88 3a1sA1 LYS 178 HG2 0.13 0.18 0.14 -0.04 1.46 1.87 3a1sA1 LYS 178 HG3 0.08 -0.08 0.07 -0.04 1.46 1.48 3a1sA1 LYS 178 HD2 0.02 -0.05 0.03 -0.04 1.69 1.66 3a1sA1 LYS 178 HD3 0.04 -0.02 0.05 -0.04 1.68 1.71 3a1sA1 LYS 178 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.87 3a1sA1 LYS 178 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 3a1sA1 ASN 179 H 0.04 -0.01 0.21 -0.55 8.53 8.22 3a1sA1 ASN 179 HA 0.02 0.18 0.54 -0.75 4.76 4.75 3a1sA1 ASN 179 HB2 0.02 -0.06 0.12 -0.04 2.88 2.91 3a1sA1 ASN 179 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 3a1sA1 ASN 179 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 3a1sA1 ASN 179 HD22 0.02 -0.04 0.05 -0.04 7.74 7.73 3a1sA1 THR 180 H 0.05 0.03 -0.06 -0.55 8.28 7.76 3a1sA1 THR 180 HA 0.00 0.23 0.82 -0.75 4.39 4.69 3a1sA1 THR 180 HB -0.01 -0.00 0.15 -0.04 4.32 4.42 3a1sA1 THR 180 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 3a1sA1 ILE 181 H -0.03 0.13 0.10 -0.55 8.25 7.91 3a1sA1 ILE 181 HA 0.17 0.05 0.66 -0.75 4.18 4.31 3a1sA1 ILE 181 HB -0.26 -0.08 -0.03 -0.04 1.89 1.49 3a1sA1 ILE 181 HG12 -0.11 -0.13 0.08 -0.04 1.49 1.29 3a1sA1 ILE 181 HG13 -0.18 0.24 -0.22 -0.04 1.21 1.00 3a1sA1 ILE 181 HG23 -0.10 0.00 -0.24 -0.04 0.93 0.55 3a1sA1 ILE 181 HD13 -0.42 -0.03 -0.11 -0.04 0.88 0.29 3a1sA1 LEU 182 H 0.30 0.06 0.22 -0.55 8.37 8.40 3a1sA1 LEU 182 HA -0.00 0.04 0.61 -0.75 4.35 4.24 3a1sA1 LEU 182 HB2 -0.02 0.03 0.26 -0.04 1.64 1.87 3a1sA1 LEU 182 HB3 -0.06 -0.02 0.07 -0.04 1.64 1.58 3a1sA1 LEU 182 HG -0.54 0.02 0.15 -0.04 1.64 1.23 3a1sA1 LEU 182 HD13 -0.45 -0.02 0.04 -0.04 0.93 0.46 3a1sA1 LEU 182 HD23 -0.11 -0.00 -0.00 -0.04 0.89 0.73 3a1sA1 HIS 183 H 0.13 -0.10 0.11 -0.55 8.41 8.00 3a1sA1 HIS 183 HA 0.01 0.11 0.41 -0.75 4.63 4.41 3a1sA1 HIS 183 HB2 0.03 0.01 0.15 -0.04 3.26 3.41 3a1sA1 HIS 183 HB3 0.05 0.06 0.05 -0.04 3.20 3.32 3a1sA1 HIS 183 HD2 0.13 -0.15 0.15 -0.04 6.97 7.05 3a1sA1 HIS 183 HE1 0.01 0.40 0.16 -0.04 7.75 8.27 3a1sA1 ARG 184 H 0.21 0.17 0.08 -0.55 8.46 8.36 3a1sA1 ARG 184 HA 0.05 0.13 0.26 -0.75 4.34 4.02 3a1sA1 ARG 184 HB2 -0.02 0.25 -0.21 -0.04 1.90 1.88 3a1sA1 ARG 184 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.72 3a1sA1 ARG 184 HG2 -0.00 -0.07 -0.01 -0.04 1.67 1.55 3a1sA1 ARG 184 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.58 3a1sA1 ARG 184 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 3a1sA1 ARG 184 HD3 -0.04 0.12 0.07 -0.04 3.22 3.34 3a1sA1 ILE 186 HA -0.03 -0.11 0.23 -0.75 4.18 3.51 3a1sA1 ILE 186 HB -0.03 0.05 0.09 -0.04 1.89 1.96 3a1sA1 ILE 186 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.31 3a1sA1 ILE 186 HG13 0.01 -0.05 -0.09 -0.04 1.21 1.04 3a1sA1 ILE 186 HG23 -0.03 -0.04 -0.20 -0.04 0.93 0.62 3a1sA1 ILE 186 HD13 0.02 0.03 -0.42 -0.04 0.88 0.47 3a1sA1 LEU 187 H -0.14 0.11 0.08 -0.55 8.37 7.88 3a1sA1 LEU 187 HA -0.32 0.13 0.72 -0.75 4.35 4.12 3a1sA1 LEU 187 HB2 -0.33 0.07 0.05 -0.04 1.64 1.40 3a1sA1 LEU 187 HB3 -0.71 -0.07 0.04 -0.04 1.64 0.86 3a1sA1 LEU 187 HG -0.52 -0.01 -0.20 -0.04 1.64 0.87 3a1sA1 LEU 187 HD13 -0.59 0.01 0.01 -0.04 0.93 0.33 3a1sA1 LEU 187 HD23 -0.20 0.01 -0.12 -0.04 0.89 0.53 3a1sA1 ASP 188 H -0.20 0.21 0.12 -0.55 8.40 7.99 3a1sA1 ASP 188 HA -0.10 0.04 0.49 -0.75 4.63 4.31 3a1sA1 ASP 188 HB2 -0.06 0.13 0.10 -0.04 2.71 2.84 3a1sA1 ASP 188 HB3 -0.06 0.02 0.18 -0.04 2.70 2.79 3a1sA1 TYR 189 H 0.06 0.18 0.18 -0.55 8.29 8.16 3a1sA1 TYR 189 HA 0.01 0.22 0.64 -0.75 4.56 4.67 3a1sA1 TYR 189 HB2 -0.01 -0.04 0.04 -0.04 3.06 3.02 3a1sA1 TYR 189 HB3 0.01 -0.06 0.12 -0.04 2.98 3.01 3a1sA1 TYR 189 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 3a1sA1 TYR 189 HE2 -0.03 0.08 0.03 -0.04 6.85 6.89 3a1sA1 GLY 190 H 0.05 0.06 -0.34 -0.55 8.43 7.65 3a1sA1 GLY 190 HA2 0.04 0.08 0.31 -0.51 4.01 3.93 3a1sA1 GLY 190 HA3 0.07 0.19 0.68 -0.51 4.01 4.45 3a1sA1 GLU 191 H 0.04 0.22 0.14 -0.55 8.60 8.45 3a1sA1 GLU 191 HA 0.04 0.09 0.25 -0.75 4.29 3.91 3a1sA1 GLU 191 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 3a1sA1 GLU 191 HB3 0.03 -0.01 0.13 -0.04 1.99 2.10 3a1sA1 GLU 191 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 3a1sA1 GLU 191 HG3 0.03 -0.02 -0.15 -0.04 2.34 2.15 3a1sA1 LYS 192 H 0.05 0.11 -0.13 -0.55 8.42 7.90 3a1sA1 LYS 192 HA 0.05 0.10 0.31 -0.75 4.32 4.02 3a1sA1 LYS 192 HB2 0.07 0.05 0.06 -0.04 1.87 2.01 3a1sA1 LYS 192 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 3a1sA1 LYS 192 HG2 0.07 0.03 -0.00 -0.04 1.46 1.52 3a1sA1 LYS 192 HG3 0.12 -0.05 -0.07 -0.04 1.46 1.41 3a1sA1 LYS 192 HD2 0.24 0.03 -0.12 -0.04 1.69 1.80 3a1sA1 LYS 192 HD3 0.23 -0.01 -0.23 -0.04 1.68 1.62 3a1sA1 LYS 192 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 3a1sA1 LYS 192 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3a1sA1 VAL 193 H 0.09 0.17 -0.22 -0.55 8.24 7.72 3a1sA1 VAL 193 HA -0.01 0.10 0.54 -0.75 4.13 4.00 3a1sA1 VAL 193 HB 0.11 0.11 -0.03 -0.04 2.12 2.27 3a1sA1 VAL 193 HG13 -0.13 0.01 -0.11 -0.04 0.97 0.70 3a1sA1 VAL 193 HG23 0.15 -0.01 0.02 -0.04 0.95 1.07 3a1sA1 GLU 194 H 0.06 0.64 -0.14 -0.55 8.60 8.62 3a1sA1 GLU 194 HA 0.04 0.06 0.38 -0.75 4.29 4.02 3a1sA1 GLU 194 HB2 0.04 0.06 0.00 -0.04 2.09 2.15 3a1sA1 GLU 194 HB3 0.04 0.02 -0.01 -0.04 1.99 2.00 3a1sA1 GLU 194 HG2 0.09 0.06 -0.01 -0.04 2.34 2.45 3a1sA1 GLU 194 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.26 3a1sA1 SER 195 H 0.03 0.48 -0.31 -0.55 8.46 8.11 3a1sA1 SER 195 HA 0.02 0.00 0.47 -0.75 4.49 4.22 3a1sA1 SER 195 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 3a1sA1 SER 195 HB3 0.03 0.00 0.00 -0.04 3.93 3.92 3a1sA1 GLU 196 H -0.00 0.42 -0.14 -0.55 8.60 8.34 3a1sA1 GLU 196 HA -0.00 0.05 0.50 -0.75 4.29 4.08 3a1sA1 GLU 196 HB2 -0.17 0.10 0.17 -0.04 2.09 2.15 3a1sA1 GLU 196 HB3 -0.12 -0.01 0.04 -0.04 1.99 1.86 3a1sA1 GLU 196 HG2 0.03 0.18 0.14 -0.04 2.34 2.65 3a1sA1 GLU 196 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 3a1sA1 ILE 197 H -0.03 0.52 -0.17 -0.55 8.25 8.02 3a1sA1 ILE 197 HA -0.02 0.03 0.42 -0.75 4.18 3.86 3a1sA1 ILE 197 HB 0.01 0.09 0.16 -0.04 1.89 2.10 3a1sA1 ILE 197 HG12 -0.06 -0.03 -0.05 -0.04 1.49 1.30 3a1sA1 ILE 197 HG13 -0.08 0.14 -0.00 -0.04 1.21 1.23 3a1sA1 ILE 197 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 3a1sA1 ILE 197 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 3a1sA1 LYS 198 H 0.01 0.51 -0.14 -0.55 8.42 8.25 3a1sA1 LYS 198 HA 0.02 0.02 0.40 -0.75 4.32 4.00 3a1sA1 LYS 198 HB2 0.02 0.09 0.16 -0.04 1.87 2.09 3a1sA1 LYS 198 HB3 0.02 0.07 0.11 -0.04 1.79 1.95 3a1sA1 LYS 198 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 3a1sA1 LYS 198 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 3a1sA1 LYS 198 HD2 0.02 -0.06 -0.16 -0.04 1.69 1.44 3a1sA1 LYS 198 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 3a1sA1 LYS 198 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 3a1sA1 LYS 198 HE3 0.02 0.06 -0.12 -0.04 2.99 2.91 3a1sA1 LYS 199 H 0.02 0.43 -0.22 -0.55 8.42 8.09 3a1sA1 LYS 199 HA 0.04 0.02 0.44 -0.75 4.32 4.06 3a1sA1 LYS 199 HB2 0.02 0.07 0.18 -0.04 1.87 2.10 3a1sA1 LYS 199 HB3 0.03 -0.02 0.02 -0.04 1.79 1.79 3a1sA1 LYS 199 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 3a1sA1 LYS 199 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 3a1sA1 LYS 199 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 3a1sA1 LYS 199 HD3 0.02 0.02 -0.15 -0.04 1.68 1.54 3a1sA1 LYS 199 HE2 0.03 0.04 0.00 -0.04 2.99 3.01 3a1sA1 LYS 199 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 3a1sA1 VAL 200 H 0.01 0.53 -0.17 -0.55 8.24 8.07 3a1sA1 VAL 200 HA -0.02 0.05 0.52 -0.75 4.13 3.92 3a1sA1 VAL 200 HB 0.02 0.07 0.19 -0.04 2.12 2.37 3a1sA1 VAL 200 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 3a1sA1 VAL 200 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 3a1sA1 GLU 201 H 0.02 0.66 -0.03 -0.55 8.60 8.70 3a1sA1 GLU 201 HA -0.01 0.01 0.37 -0.75 4.29 3.91 3a1sA1 GLU 201 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 3a1sA1 GLU 201 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 3a1sA1 GLU 201 HG2 0.02 -0.13 -0.18 -0.04 2.34 2.01 3a1sA1 GLU 201 HG3 0.02 0.15 -0.01 -0.04 2.34 2.46 3a1sA1 ASN 202 H 0.03 0.61 -0.12 -0.55 8.53 8.51 3a1sA1 ASN 202 HA 0.00 0.01 0.44 -0.75 4.76 4.45 3a1sA1 ASN 202 HB2 0.04 0.10 0.16 -0.04 2.88 3.14 3a1sA1 ASN 202 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 3a1sA1 ASN 202 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 3a1sA1 ASN 202 HD22 0.01 -0.10 -0.03 -0.04 7.74 7.57 3a1sA1 PHE 203 H 0.15 0.43 -0.28 -0.55 8.34 8.09 3a1sA1 PHE 203 HA -0.05 -0.01 0.45 -0.75 4.62 4.26 3a1sA1 PHE 203 HB2 -0.05 0.02 0.16 -0.04 3.15 3.24 3a1sA1 PHE 203 HB3 -0.09 0.12 0.17 -0.04 3.06 3.23 3a1sA1 PHE 203 HD2 -0.08 -0.02 -0.15 -0.04 7.28 6.99 3a1sA1 PHE 203 HE2 -0.06 0.04 -0.15 -0.04 7.38 7.17 3a1sA1 PHE 203 HZ -0.04 0.07 -0.16 -0.04 7.32 7.14 3a1sA1 LEU 204 H 0.05 0.42 -0.33 -0.55 8.37 7.96 3a1sA1 LEU 204 HA -0.10 0.13 0.73 -0.75 4.35 4.36 3a1sA1 LEU 204 HB2 -0.11 0.06 0.07 -0.04 1.64 1.62 3a1sA1 LEU 204 HB3 -0.19 -0.08 0.15 -0.04 1.64 1.48 3a1sA1 LEU 204 HG 0.05 0.14 -0.03 -0.04 1.64 1.76 3a1sA1 LEU 204 HD13 -0.51 -0.04 -0.06 -0.04 0.93 0.28 3a1sA1 LEU 204 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 3a1sA1 ARG 205 H -0.06 0.33 -0.31 -0.55 8.46 7.86 3a1sA1 ARG 205 HA -0.04 0.02 0.38 -0.75 4.34 3.94 3a1sA1 ARG 205 HB2 -0.04 -0.07 0.08 -0.04 1.90 1.83 3a1sA1 ARG 205 HB3 -0.03 0.02 0.19 -0.04 1.80 1.93 3a1sA1 ARG 205 HG2 -0.09 0.18 0.07 -0.04 1.67 1.79 3a1sA1 ARG 205 HG3 -0.07 -0.03 -0.12 -0.04 1.67 1.41 3a1sA1 ARG 205 HD2 -0.04 0.05 0.09 -0.04 3.22 3.28 3a1sA1 ARG 205 HD3 -0.05 -0.07 0.02 -0.04 3.22 3.07 3a1sA1 ASP 206 H -0.11 0.10 -0.37 -0.55 8.40 7.47 3a1sA1 ASP 206 HA -0.06 0.13 0.58 -0.75 4.63 4.52 3a1sA1 ASP 206 HB2 -0.07 -0.04 0.08 -0.04 2.71 2.64 3a1sA1 ASP 206 HB3 -0.08 -0.04 0.03 -0.04 2.70 2.57 3a1sA1 LYS 207 H -0.10 0.35 -0.20 -0.55 8.42 7.92 3a1sA1 LYS 207 HA -0.07 0.01 0.55 -0.75 4.32 4.06 3a1sA1 LYS 207 HB2 -0.13 0.05 0.06 -0.04 1.87 1.82 3a1sA1 LYS 207 HB3 -0.09 -0.05 0.01 -0.04 1.79 1.62 3a1sA1 LYS 207 HG2 -0.12 -0.07 0.13 -0.04 1.46 1.35 3a1sA1 LYS 207 HG3 -0.11 -0.03 0.07 -0.04 1.46 1.36 3a1sA1 LYS 207 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.60 3a1sA1 LYS 207 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.47 3a1sA1 LYS 207 HE2 -0.22 0.01 0.06 -0.04 2.99 2.79 3a1sA1 LYS 207 HE3 -0.06 0.07 0.06 -0.04 2.99 3.02 3a1sA1 LYS 208 H -0.04 0.10 0.11 -0.55 8.42 8.03 3a1sA1 LYS 208 HA -0.03 0.20 0.77 -0.75 4.32 4.51 3a1sA1 LEU 209 H -0.03 0.36 -0.07 -0.55 8.37 8.08 3a1sA1 LEU 209 HA 0.02 0.03 0.58 -0.75 4.35 4.23 3a1sA1 LEU 209 HB2 0.00 0.12 0.06 -0.04 1.64 1.78 3a1sA1 LEU 209 HB3 0.07 -0.09 0.07 -0.04 1.64 1.65 3a1sA1 LEU 209 HG -0.12 0.16 -0.08 -0.04 1.64 1.56 3a1sA1 LEU 209 HD13 -0.24 -0.02 -0.02 -0.04 0.93 0.61 3a1sA1 LEU 209 HD23 -0.28 -0.02 -0.11 -0.04 0.89 0.44 3a1sA1 ARG 210 H 0.09 0.09 0.13 -0.55 8.46 8.22 3a1sA1 ARG 210 HA 0.03 0.19 0.68 -0.75 4.34 4.50 3a1sA1 ILE 211 H 0.14 0.08 -0.25 -0.55 8.25 7.67 3a1sA1 ILE 211 HA 0.06 0.24 0.57 -0.75 4.18 4.31 3a1sA1 ILE 211 HB 0.17 0.10 -0.14 -0.04 1.89 1.97 3a1sA1 ILE 211 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.30 3a1sA1 ILE 211 HG13 0.10 -0.02 0.01 -0.04 1.21 1.26 3a1sA1 ILE 211 HG23 0.49 -0.03 -0.18 -0.04 0.93 1.16 3a1sA1 ILE 211 HD13 -0.08 0.06 0.05 -0.04 0.88 0.86 3a1sA1 ASN 212 H 0.06 0.23 0.11 -0.55 8.53 8.38 3a1sA1 ASN 212 HA 0.06 0.17 0.36 -0.75 4.76 4.59 3a1sA1 ASN 212 HB2 0.05 -0.02 0.16 -0.04 2.88 3.02 3a1sA1 ASN 212 HB3 0.03 0.14 0.19 -0.04 2.79 3.11 3a1sA1 ASN 212 HD21 0.04 0.50 0.37 -0.04 7.03 7.90 3a1sA1 ASN 212 HD22 0.01 0.06 0.22 -0.04 7.74 7.99 3a1sA1 PRO 213 HA 0.08 0.07 0.38 -0.51 4.44 4.46 3a1sA1 PRO 213 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.21 3a1sA1 PRO 213 HB3 -0.02 0.14 0.11 -0.04 2.02 2.20 3a1sA1 PRO 213 HG2 0.03 -0.05 0.12 -0.04 2.03 2.09 3a1sA1 PRO 213 HG3 0.00 0.13 0.09 -0.04 2.03 2.22 3a1sA1 PRO 213 HD2 0.03 0.10 0.27 -0.04 3.68 4.04 3a1sA1 PRO 213 HD3 0.02 0.26 0.20 -0.04 3.65 4.09 3a1sA1 ARG 214 H 0.07 0.18 -0.20 -0.55 8.46 7.97 3a1sA1 ARG 214 HA 0.05 0.03 0.42 -0.75 4.34 4.09 3a1sA1 ARG 214 HB2 0.05 0.02 0.07 -0.04 1.90 2.00 3a1sA1 ARG 214 HB3 0.08 0.09 0.08 -0.04 1.80 2.01 3a1sA1 ARG 214 HG2 0.07 0.02 -0.22 -0.04 1.67 1.51 3a1sA1 ARG 214 HG3 0.05 -0.08 0.01 -0.04 1.67 1.61 3a1sA1 ARG 214 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 3a1sA1 ARG 214 HD3 0.06 0.11 -0.02 -0.04 3.22 3.34 3a1sA1 TYR 215 H 0.18 0.24 -0.13 -0.55 8.29 8.03 3a1sA1 TYR 215 HA -0.08 0.01 0.44 -0.75 4.56 4.18 3a1sA1 TYR 215 HB2 -0.03 0.39 0.14 -0.04 3.06 3.51 3a1sA1 TYR 215 HB3 -0.02 0.08 0.07 -0.04 2.98 3.07 3a1sA1 TYR 215 HD2 -0.17 0.01 -0.11 -0.04 7.15 6.84 3a1sA1 TYR 215 HE2 -0.31 -0.01 -0.05 -0.04 6.85 6.44 3a1sA1 PHE 216 H 0.25 0.49 -0.25 -0.55 8.34 8.27 3a1sA1 PHE 216 HA -0.29 -0.03 0.32 -0.75 4.62 3.86 3a1sA1 PHE 216 HB2 0.14 0.13 -0.04 -0.04 3.15 3.34 3a1sA1 PHE 216 HB3 0.05 0.12 0.07 -0.04 3.06 3.26 3a1sA1 PHE 216 HD2 0.17 0.01 -0.26 -0.04 7.28 7.17 3a1sA1 PHE 216 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 3a1sA1 PHE 216 HZ 0.02 -0.01 -0.23 -0.04 7.32 7.05 3a1sA1 ALA 217 H 0.15 0.72 -0.15 -0.55 8.40 8.57 3a1sA1 ALA 217 HA 0.23 -0.02 0.32 -0.75 4.34 4.12 3a1sA1 ALA 217 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 3a1sA1 LEU 218 H -0.13 0.65 -0.14 -0.55 8.37 8.21 3a1sA1 LEU 218 HA -0.22 -0.04 0.38 -0.75 4.35 3.72 3a1sA1 LEU 218 HB2 -0.34 0.19 0.18 -0.04 1.64 1.63 3a1sA1 LEU 218 HB3 -0.30 -0.08 -0.02 -0.04 1.64 1.20 3a1sA1 LEU 218 HG -0.12 0.11 0.06 -0.04 1.64 1.65 3a1sA1 LEU 218 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 3a1sA1 LEU 218 HD23 -0.45 -0.03 -0.01 -0.04 0.89 0.36 3a1sA1 LYS 219 H -0.50 0.62 -0.17 -0.55 8.42 7.81 3a1sA1 LYS 219 HA -0.28 -0.00 0.37 -0.75 4.32 3.65 3a1sA1 LYS 219 HB2 -0.88 0.12 0.08 -0.04 1.87 1.14 3a1sA1 LYS 219 HB3 -0.37 -0.21 0.03 -0.04 1.79 1.21 3a1sA1 LYS 219 HG2 -1.46 0.41 0.07 -0.04 1.46 0.43 3a1sA1 LYS 219 HG3 -1.47 -0.01 -0.03 -0.04 1.46 -0.10 3a1sA1 LYS 219 HD2 -0.43 -0.08 -0.13 -0.04 1.69 1.01 3a1sA1 LYS 219 HD3 -0.68 0.08 -0.03 -0.04 1.68 1.01 3a1sA1 LYS 219 HE2 -0.17 0.09 0.01 -0.04 2.99 2.88 3a1sA1 LYS 219 HE3 -0.17 -0.17 0.01 -0.04 2.99 2.62 3a1sA1 TYR 220 H -0.03 0.73 -0.12 -0.55 8.29 8.33 3a1sA1 TYR 220 HA 0.08 -0.09 0.23 -0.75 4.56 4.03 3a1sA1 TYR 220 HB2 0.08 0.07 -0.04 -0.04 3.06 3.14 3a1sA1 TYR 220 HB3 0.07 0.14 0.11 -0.04 2.98 3.26 3a1sA1 TYR 220 HD2 0.06 0.02 0.03 -0.04 7.15 7.21 3a1sA1 TYR 220 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.69 3a1sA1 LEU 221 H -0.02 0.76 -0.06 -0.55 8.37 8.50 3a1sA1 LEU 221 HA -0.41 0.02 0.33 -0.75 4.35 3.54 3a1sA1 LEU 221 HB2 -0.27 0.14 0.09 -0.04 1.64 1.56 3a1sA1 LEU 221 HB3 -0.66 -0.11 0.01 -0.04 1.64 0.85 3a1sA1 LEU 221 HG 0.01 0.17 0.05 -0.04 1.64 1.83 3a1sA1 LEU 221 HD13 -0.36 -0.03 -0.14 -0.04 0.93 0.35 3a1sA1 LEU 221 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.49 3a1sA1 SER 222 H -0.15 0.33 -0.54 -0.55 8.46 7.56 3a1sA1 SER 222 HA -0.04 0.00 0.49 -0.75 4.49 4.18 3a1sA1 SER 222 HB2 -0.12 0.00 0.07 -0.04 3.95 3.86 3a1sA1 SER 222 HB3 -0.07 0.00 0.12 -0.04 3.93 3.94 3a1sA1 GLY 223 H -0.19 0.54 -0.48 -0.55 8.43 7.75 3a1sA1 GLY 223 HA2 -0.44 0.07 0.27 -0.51 4.01 3.39 3a1sA1 GLY 223 HA3 -0.28 -0.01 0.37 -0.51 4.01 3.58 3a1sA1 ASP 224 H -0.03 0.57 -0.04 -0.55 8.40 8.35 3a1sA1 ASP 224 HA 0.03 0.09 0.39 -0.75 4.63 4.39 3a1sA1 ASP 224 HB2 -0.03 0.11 0.09 -0.04 2.71 2.84 3a1sA1 ASP 224 HB3 0.07 -0.12 0.02 -0.04 2.70 2.63 3a1sA1 PRO 225 HA 0.11 0.11 0.31 -0.51 4.44 4.47 3a1sA1 PRO 225 HB2 0.24 0.03 0.09 -0.04 2.28 2.60 3a1sA1 PRO 225 HB3 0.12 0.05 0.11 -0.04 2.02 2.26 3a1sA1 PRO 225 HG2 0.13 0.03 -0.02 -0.04 2.03 2.13 3a1sA1 PRO 225 HG3 0.07 0.09 0.10 -0.04 2.03 2.25 3a1sA1 PRO 225 HD2 0.13 -0.05 0.17 -0.04 3.68 3.90 3a1sA1 PRO 225 HD3 0.06 0.23 0.24 -0.04 3.65 4.14 3a1sA1 GLU 226 H -0.03 0.04 -0.25 -0.55 8.60 7.81 3a1sA1 GLU 226 HA -0.14 0.17 0.58 -0.75 4.29 4.15 3a1sA1 GLU 226 HB2 -0.93 0.01 0.02 -0.04 2.09 1.16 3a1sA1 GLU 226 HB3 -0.54 -0.04 0.03 -0.04 1.99 1.40 3a1sA1 GLU 226 HG2 -0.78 0.01 -0.32 -0.04 2.34 1.22 3a1sA1 GLU 226 HG3 -0.39 0.02 -0.03 -0.04 2.34 1.90 3a1sA1 PHE 227 H 0.08 0.03 -0.15 -0.55 8.34 7.75 3a1sA1 PHE 227 HA -0.32 0.12 0.26 -0.75 4.62 3.92 3a1sA1 PHE 227 HB2 -0.24 -0.06 -0.10 -0.04 3.15 2.70 3a1sA1 PHE 227 HB3 -0.49 0.08 -0.11 -0.04 3.06 2.50 3a1sA1 PHE 227 HD2 -0.96 -0.05 -0.03 -0.04 7.28 6.20 3a1sA1 PHE 227 HE2 -0.01 0.04 -0.09 -0.04 7.38 7.27 3a1sA1 PHE 227 HZ 0.13 0.10 -0.11 -0.04 7.32 7.40 3a1sA1 TYR 228 H 0.19 0.57 -0.17 -0.55 8.29 8.33 3a1sA1 TYR 228 HA 0.26 0.06 0.57 -0.75 4.56 4.69 3a1sA1 TYR 228 HB2 -0.05 -0.07 0.08 -0.04 3.06 2.98 3a1sA1 TYR 228 HB3 0.00 0.17 -0.15 -0.04 2.98 2.97 3a1sA1 TYR 228 HD2 -0.17 0.07 -0.05 -0.04 7.15 6.96 3a1sA1 TYR 228 HE2 -0.06 0.00 0.00 -0.04 6.85 6.75 3a1sA1 SER 229 H 0.06 0.29 -0.33 -0.55 8.46 7.94 3a1sA1 SER 229 HA -0.19 0.02 0.42 -0.75 4.49 3.99 3a1sA1 SER 229 HB2 -0.02 0.17 0.18 -0.04 3.95 4.24 3a1sA1 SER 229 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.83 3a1sA1 GLU 230 H -0.07 0.51 -0.15 -0.55 8.60 8.34 3a1sA1 GLU 230 HA -0.01 0.03 0.43 -0.75 4.29 3.99 3a1sA1 GLU 230 HB2 -0.13 0.02 0.07 -0.04 2.09 2.01 3a1sA1 GLU 230 HB3 -0.11 0.01 0.08 -0.04 1.99 1.92 3a1sA1 GLU 230 HG2 0.10 -0.01 -0.07 -0.04 2.34 2.32 3a1sA1 GLU 230 HG3 0.28 0.01 -0.24 -0.04 2.34 2.35 3a1sA1 GLY 231 H 0.11 0.59 -0.20 -0.55 8.43 8.38 3a1sA1 GLY 231 HA2 0.19 0.01 0.37 -0.51 4.01 4.07 3a1sA1 GLY 231 HA3 0.07 0.06 0.29 -0.51 4.01 3.92 3a1sA1 VAL 232 H -0.09 0.49 -0.22 -0.55 8.24 7.88 3a1sA1 VAL 232 HA -0.06 0.32 0.40 -0.75 4.13 4.03 3a1sA1 VAL 232 HB -0.18 0.07 0.09 -0.04 2.12 2.06 3a1sA1 VAL 232 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 3a1sA1 VAL 232 HG23 -0.34 0.05 -0.12 -0.04 0.95 0.50 3a1sA1 LYS 233 H -0.03 0.45 -0.17 -0.55 8.42 8.11 3a1sA1 LYS 233 HA -0.01 -0.01 0.45 -0.75 4.32 4.00 3a1sA1 LYS 233 HB2 0.00 0.12 0.16 -0.04 1.87 2.11 3a1sA1 LYS 233 HB3 0.00 -0.06 0.05 -0.04 1.79 1.73 3a1sA1 LYS 233 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.36 3a1sA1 LYS 233 HG3 -0.03 0.31 0.10 -0.04 1.46 1.81 3a1sA1 LYS 233 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 3a1sA1 LYS 233 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3a1sA1 LYS 233 HE2 -0.02 -0.02 -0.18 -0.04 2.99 2.72 3a1sA1 LYS 233 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3a1sA1 LEU 234 H 0.03 0.46 -0.28 -0.55 8.37 8.04 3a1sA1 LEU 234 HA 0.03 0.03 0.49 -0.75 4.35 4.15 3a1sA1 LEU 234 HB2 0.03 0.09 0.12 -0.04 1.64 1.85 3a1sA1 LEU 234 HB3 0.05 -0.05 0.09 -0.04 1.64 1.69 3a1sA1 LEU 234 HG 0.05 0.09 -0.01 -0.04 1.64 1.73 3a1sA1 LEU 234 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 3a1sA1 LEU 234 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3a1sA1 GLY 235 H 0.03 0.36 -0.54 -0.55 8.43 7.74 3a1sA1 GLY 235 HA2 0.08 -0.01 0.23 -0.51 4.01 3.80 3a1sA1 GLY 235 HA3 0.26 0.11 0.78 -0.51 4.01 4.66 3a1sA1 LEU 236 H -0.13 0.41 0.01 -0.55 8.37 8.11 3a1sA1 LEU 236 HA -0.73 0.05 0.49 -0.75 4.35 3.40 3a1sA1 LEU 236 HB2 -0.38 -0.04 -0.34 -0.04 1.64 0.84 3a1sA1 LEU 236 HB3 -0.46 0.02 -0.08 -0.04 1.64 1.07 3a1sA1 LEU 236 HG -0.50 0.05 -0.07 -0.04 1.64 1.09 3a1sA1 LEU 236 HD13 -0.85 -0.04 -0.03 -0.04 0.93 -0.04 3a1sA1 LEU 236 HD23 -0.90 -0.00 -0.01 -0.04 0.89 -0.06 3a1sA1 PRO 237 HA 0.01 0.04 0.40 -0.51 4.44 4.38 3a1sA1 PRO 237 HB2 0.07 0.07 -0.05 -0.04 2.28 2.32 3a1sA1 PRO 237 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 3a1sA1 PRO 237 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.01 3a1sA1 PRO 237 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 3a1sA1 PRO 237 HD2 -0.03 0.04 0.12 -0.04 3.68 3.77 3a1sA1 PRO 237 HD3 -0.37 0.15 0.23 -0.04 3.65 3.62 3a1sA1 GLU 238 H 0.05 0.07 0.14 -0.55 8.60 8.31 3a1sA1 GLU 238 HA 0.17 0.12 0.64 -0.75 4.29 4.46 3a1sA1 GLU 238 HB2 0.07 -0.05 0.07 -0.04 2.09 2.14 3a1sA1 GLU 238 HB3 0.14 -0.00 -0.01 -0.04 1.99 2.08 3a1sA1 GLU 238 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 3a1sA1 GLU 238 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 3a1sA1 LEU 239 H 0.36 0.20 0.14 -0.55 8.37 8.52 3a1sA1 LEU 239 HA 0.05 0.14 0.87 -0.75 4.35 4.66 3a1sA1 LEU 239 HB2 -0.16 0.00 0.05 -0.04 1.64 1.49 3a1sA1 LEU 239 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.50 3a1sA1 LEU 239 HG 0.07 0.13 -0.21 -0.04 1.64 1.59 3a1sA1 LEU 239 HD13 -0.40 0.01 -0.07 -0.04 0.93 0.43 3a1sA1 LEU 239 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 3a1sA1 SER 240 H -0.01 0.13 0.13 -0.55 8.46 8.16 3a1sA1 SER 240 HA -0.02 0.15 0.49 -0.75 4.49 4.36 3a1sA1 SER 240 HB2 -0.03 0.00 0.16 -0.04 3.95 4.04 3a1sA1 SER 240 HB3 -0.02 0.14 0.15 -0.04 3.93 4.16 3a1sA1 GLU 241 H -0.05 0.19 0.20 -0.55 8.60 8.39 3a1sA1 GLU 241 HA -0.12 0.17 0.45 -0.75 4.29 4.04 3a1sA1 GLU 241 HB2 -0.05 0.06 0.17 -0.04 2.09 2.23 3a1sA1 GLU 241 HB3 -0.05 -0.02 0.10 -0.04 1.99 1.97 3a1sA1 GLU 241 HG2 -0.07 -0.03 -0.03 -0.04 2.34 2.17 3a1sA1 GLU 241 HG3 -0.07 0.06 0.08 -0.04 2.34 2.37 3a1sA1 GLU 242 H -0.07 0.07 -0.16 -0.55 8.60 7.90 3a1sA1 GLU 242 HA -0.08 0.11 0.39 -0.75 4.29 3.95 3a1sA1 GLU 242 HB2 -0.07 -0.04 0.07 -0.04 2.09 2.00 3a1sA1 GLU 242 HB3 -0.08 0.06 -0.03 -0.04 1.99 1.90 3a1sA1 GLU 242 HG2 -0.05 0.06 0.02 -0.04 2.34 2.33 3a1sA1 GLU 242 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 3a1sA1 GLU 243 H -0.11 0.07 -0.29 -0.55 8.60 7.72 3a1sA1 GLU 243 HA -0.32 0.06 0.47 -0.75 4.29 3.74 3a1sA1 GLU 243 HB2 -0.08 0.02 0.11 -0.04 2.09 2.10 3a1sA1 GLU 243 HB3 -0.11 0.09 0.00 -0.04 1.99 1.93 3a1sA1 GLU 243 HG2 -0.18 0.01 0.01 -0.04 2.34 2.13 3a1sA1 GLU 243 HG3 -0.08 -0.08 0.04 -0.04 2.34 2.18 3a1sA1 ARG 244 H -0.14 0.46 -0.19 -0.55 8.46 8.03 3a1sA1 ARG 244 HA -0.06 0.36 0.42 -0.75 4.34 4.31 3a1sA1 ARG 244 HB2 -0.20 0.01 0.12 -0.04 1.90 1.79 3a1sA1 ARG 244 HB3 -0.21 0.04 -0.20 -0.04 1.80 1.39 3a1sA1 ARG 244 HG2 -0.41 0.08 -0.07 -0.04 1.67 1.24 3a1sA1 ARG 244 HG3 -0.30 -0.02 -0.07 -0.04 1.67 1.24 3a1sA1 ARG 244 HD2 -0.55 -0.00 -0.00 -0.04 3.22 2.62 3a1sA1 ARG 244 HD3 -1.66 -0.01 -0.00 -0.04 3.22 1.51 3a1sA1 ILE 245 H -0.11 0.63 -0.07 -0.55 8.25 8.15 3a1sA1 ILE 245 HA -0.07 0.05 0.47 -0.75 4.18 3.87 3a1sA1 ILE 245 HB -0.08 0.05 0.13 -0.04 1.89 1.94 3a1sA1 ILE 245 HG12 -0.06 -0.03 0.04 -0.04 1.49 1.40 3a1sA1 ILE 245 HG13 -0.08 0.11 0.10 -0.04 1.21 1.30 3a1sA1 ILE 245 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.71 3a1sA1 ILE 245 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.70 3a1sA1 GLY 246 H -0.16 0.49 -0.27 -0.55 8.43 7.95 3a1sA1 GLY 246 HA2 -0.10 -0.02 0.38 -0.51 4.01 3.76 3a1sA1 GLY 246 HA3 -0.22 0.06 0.33 -0.51 4.01 3.68 3a1sA1 TYR 247 H -0.24 0.75 -0.02 -0.55 8.29 8.23 3a1sA1 TYR 247 HA -0.07 -0.04 0.50 -0.75 4.56 4.20 3a1sA1 TYR 247 HB2 -0.13 0.29 0.02 -0.04 3.06 3.21 3a1sA1 TYR 247 HB3 -0.12 -0.08 -0.14 -0.04 2.98 2.60 3a1sA1 TYR 247 HD2 -0.10 0.10 -0.02 -0.04 7.15 7.10 3a1sA1 TYR 247 HE2 -0.05 -0.05 -0.06 -0.04 6.85 6.65 3a1sA1 ARG 248 H 0.00 0.68 -0.09 -0.55 8.46 8.50 3a1sA1 ARG 248 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 3a1sA1 ARG 248 HB2 -0.04 0.21 0.24 -0.04 1.90 2.26 3a1sA1 ARG 248 HB3 -0.03 0.09 0.21 -0.04 1.80 2.03 3a1sA1 ARG 248 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.56 3a1sA1 ARG 248 HG3 0.00 -0.09 -0.07 -0.04 1.67 1.46 3a1sA1 ARG 248 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 3a1sA1 ARG 248 HD3 -0.04 0.26 0.08 -0.04 3.22 3.48 3a1sA1 LEU 249 H -0.02 0.59 -0.24 -0.55 8.37 8.16 3a1sA1 LEU 249 HA 0.01 -0.02 0.47 -0.75 4.35 4.06 3a1sA1 LEU 249 HB2 -0.03 0.18 0.20 -0.04 1.64 1.96 3a1sA1 LEU 249 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 3a1sA1 LEU 249 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 3a1sA1 LEU 249 HD13 -0.02 0.06 -0.00 -0.04 0.93 0.92 3a1sA1 LEU 249 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 3a1sA1 LEU 250 H 0.02 0.62 0.01 -0.55 8.37 8.48 3a1sA1 LEU 250 HA 0.05 -0.01 0.47 -0.75 4.35 4.11 3a1sA1 LEU 250 HB2 0.07 0.11 0.25 -0.04 1.64 2.04 3a1sA1 LEU 250 HB3 0.09 -0.01 0.02 -0.04 1.64 1.70 3a1sA1 LEU 250 HG 0.07 -0.05 0.05 -0.04 1.64 1.67 3a1sA1 LEU 250 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 3a1sA1 LEU 250 HD23 0.01 0.10 -0.04 -0.04 0.89 0.91 3a1sA1 ILE 251 H -0.00 0.67 -0.15 -0.55 8.25 8.21 3a1sA1 ILE 251 HA 0.02 0.01 0.36 -0.75 4.18 3.81 3a1sA1 ILE 251 HB -0.11 0.11 0.13 -0.04 1.89 1.98 3a1sA1 ILE 251 HG12 -0.91 -0.05 0.01 -0.04 1.49 0.50 3a1sA1 ILE 251 HG13 -0.22 -0.01 0.06 -0.04 1.21 1.00 3a1sA1 ILE 251 HG23 -0.26 -0.01 -0.12 -0.04 0.93 0.50 3a1sA1 ILE 251 HD13 -0.26 -0.02 -0.09 -0.04 0.88 0.47 3a1sA1 ALA 252 H 0.06 0.59 -0.06 -0.55 8.40 8.44 3a1sA1 ALA 252 HA 0.24 0.01 0.47 -0.75 4.34 4.30 3a1sA1 ALA 252 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 3a1sA1 LYS 253 H 0.09 0.66 -0.14 -0.55 8.42 8.48 3a1sA1 LYS 253 HA 0.08 -0.03 0.45 -0.75 4.32 4.07 3a1sA1 LYS 253 HB2 0.05 0.08 0.15 -0.04 1.87 2.10 3a1sA1 LYS 253 HB3 0.07 0.11 0.17 -0.04 1.79 2.10 3a1sA1 LYS 253 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 3a1sA1 LYS 253 HG3 0.03 -0.03 0.01 -0.04 1.46 1.44 3a1sA1 LYS 253 HD2 0.06 0.05 -0.30 -0.04 1.69 1.47 3a1sA1 LYS 253 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.58 3a1sA1 LYS 253 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3a1sA1 LYS 253 HE3 0.05 0.05 0.01 -0.04 2.99 3.06 3a1sA1 ARG 254 H 0.16 0.62 -0.11 -0.55 8.46 8.58 3a1sA1 ARG 254 HA 0.09 -0.01 0.47 -0.75 4.34 4.14 3a1sA1 ARG 254 HB2 0.18 0.01 0.12 -0.04 1.90 2.16 3a1sA1 ARG 254 HB3 0.34 0.11 0.12 -0.04 1.80 2.32 3a1sA1 ARG 254 HG2 -0.34 0.01 -0.20 -0.04 1.67 1.09 3a1sA1 ARG 254 HG3 -0.14 -0.04 -0.25 -0.04 1.67 1.20 3a1sA1 ARG 254 HD2 0.03 -0.09 0.09 -0.04 3.22 3.21 3a1sA1 ARG 254 HD3 0.01 -0.03 0.05 -0.04 3.22 3.20 3a1sA1 LYS 255 H 0.19 0.54 -0.14 -0.55 8.42 8.46 3a1sA1 LYS 255 HA 0.08 0.05 0.53 -0.75 4.32 4.22 3a1sA1 LYS 255 HB2 0.15 0.10 0.21 -0.04 1.87 2.30 3a1sA1 LYS 255 HB3 -0.08 -0.06 0.02 -0.04 1.79 1.62 3a1sA1 LYS 255 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 3a1sA1 LYS 255 HG3 0.15 0.13 0.04 -0.04 1.46 1.73 3a1sA1 LYS 255 HD2 -0.27 -0.05 -0.04 -0.04 1.69 1.29 3a1sA1 LYS 255 HD3 -0.50 0.01 -0.00 -0.04 1.68 1.15 3a1sA1 LYS 255 HE2 -0.13 -0.04 -0.15 -0.04 2.99 2.63 3a1sA1 LYS 255 HE3 -0.03 0.05 -0.18 -0.04 2.99 2.79 3a1sA1 ARG 256 H 0.21 0.63 -0.10 -0.55 8.46 8.64 3a1sA1 ARG 256 HA 0.20 -0.01 0.45 -0.75 4.34 4.22 3a1sA1 ARG 256 HB2 0.10 0.13 0.18 -0.04 1.90 2.26 3a1sA1 ARG 256 HB3 0.06 -0.07 0.02 -0.04 1.80 1.77 3a1sA1 ARG 256 HG2 0.09 -0.07 0.03 -0.04 1.67 1.67 3a1sA1 ARG 256 HG3 0.19 0.21 0.06 -0.04 1.67 2.09 3a1sA1 ARG 256 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 3a1sA1 ARG 256 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 3a1sA1 GLU 257 H 0.10 0.57 -0.13 -0.55 8.60 8.60 3a1sA1 GLU 257 HA 0.04 0.01 0.53 -0.75 4.29 4.11 3a1sA1 GLU 257 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 3a1sA1 GLU 257 HB3 0.05 -0.01 0.11 -0.04 1.99 2.10 3a1sA1 GLU 257 HG2 0.09 0.11 0.28 -0.04 2.34 2.78 3a1sA1 GLU 257 HG3 0.09 0.03 -0.02 -0.04 2.34 2.40 3a1sA1 TYR 258 H 0.18 0.46 -0.26 -0.55 8.29 8.12 3a1sA1 TYR 258 HA 0.01 0.04 0.53 -0.75 4.56 4.38 3a1sA1 TYR 258 HB2 -0.02 0.08 0.15 -0.04 3.06 3.22 3a1sA1 TYR 258 HB3 0.00 0.08 0.14 -0.04 2.98 3.16 3a1sA1 TYR 258 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.02 3a1sA1 TYR 258 HE2 0.04 0.04 -0.02 -0.04 6.85 6.88 3a1sA1 VAL 259 H 0.16 0.61 -0.05 -0.55 8.24 8.41 3a1sA1 VAL 259 HA 0.03 0.03 0.42 -0.75 4.13 3.86 3a1sA1 VAL 259 HB 0.10 0.11 0.16 -0.04 2.12 2.44 3a1sA1 VAL 259 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 3a1sA1 VAL 259 HG23 0.17 0.06 -0.08 -0.04 0.95 1.05 3a1sA1 GLU 260 H 0.01 0.56 -0.22 -0.55 8.60 8.40 3a1sA1 GLU 260 HA -0.05 -0.03 0.37 -0.75 4.29 3.82 3a1sA1 GLU 260 HB2 -0.01 0.13 0.15 -0.04 2.09 2.32 3a1sA1 GLU 260 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.91 3a1sA1 GLU 260 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 3a1sA1 GLU 260 HG3 0.01 0.26 0.10 -0.04 2.34 2.66 3a1sA1 ASN 261 H -0.10 0.45 -0.30 -0.55 8.53 8.04 3a1sA1 ASN 261 HA -0.09 0.02 0.55 -0.75 4.76 4.49 3a1sA1 ASN 261 HB2 -0.09 0.03 0.14 -0.04 2.88 2.93 3a1sA1 ASN 261 HB3 -0.29 0.13 0.17 -0.04 2.79 2.77 3a1sA1 ASN 261 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 3a1sA1 ASN 261 HD22 -0.05 -0.02 0.08 -0.04 7.74 7.70 3a1sA1 VAL 262 H -0.30 0.65 -0.03 -0.55 8.24 8.01 3a1sA1 VAL 262 HA -0.52 0.03 0.45 -0.75 4.13 3.34 3a1sA1 VAL 262 HB -0.11 0.08 0.14 -0.04 2.12 2.19 3a1sA1 VAL 262 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 3a1sA1 VAL 262 HG23 -0.38 0.06 -0.01 -0.04 0.95 0.58 3a1sA1 VAL 263 H -0.09 0.54 -0.24 -0.55 8.24 7.90 3a1sA1 VAL 263 HA 0.18 -0.01 0.37 -0.75 4.13 3.91 3a1sA1 VAL 263 HB -0.11 0.11 0.12 -0.04 2.12 2.21 3a1sA1 VAL 263 HG13 -0.30 -0.01 -0.11 -0.04 0.97 0.51 3a1sA1 VAL 263 HG23 -0.25 0.02 -0.04 -0.04 0.95 0.63 3a1sA1 LYS 264 H -0.06 0.44 -0.14 -0.55 8.42 8.11 3a1sA1 LYS 264 HA 0.01 0.05 0.49 -0.75 4.32 4.11 3a1sA1 LYS 264 HB2 -0.05 0.09 0.19 -0.04 1.87 2.06 3a1sA1 LYS 264 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.73 3a1sA1 LYS 264 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.39 3a1sA1 LYS 264 HG3 -0.04 0.38 0.15 -0.04 1.46 1.91 3a1sA1 LYS 264 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3a1sA1 LYS 264 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.54 3a1sA1 LYS 264 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 3a1sA1 LYS 264 HE3 -0.04 0.04 0.02 -0.04 2.99 2.97 3a1sA1 GLU 265 H -0.10 0.41 -0.26 -0.55 8.60 8.11 3a1sA1 GLU 265 HA -0.01 0.07 0.51 -0.75 4.29 4.10 3a1sA1 GLU 265 HB2 -0.40 0.06 0.11 -0.04 2.09 1.82 3a1sA1 GLU 265 HB3 -0.03 -0.10 0.03 -0.04 1.99 1.85 3a1sA1 GLU 265 HG2 -0.12 0.18 0.06 -0.04 2.34 2.42 3a1sA1 GLU 265 HG3 -0.07 -0.06 -0.01 -0.04 2.34 2.16 3a1sA1 ALA 266 H 0.05 0.45 -0.09 -0.55 8.40 8.26 3a1sA1 ALA 266 HA -0.03 0.06 0.80 -0.75 4.34 4.42 3a1sA1 ALA 266 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.32 3a1sA1 PHE 267 H 0.22 0.46 -0.05 -0.55 8.34 8.42 3a1sA1 PHE 267 HA -0.00 0.32 1.11 -0.75 4.62 5.30 3a1sA1 PHE 267 HB2 -0.03 0.22 0.15 -0.04 3.15 3.45 3a1sA1 PHE 267 HB3 -0.02 -0.02 0.00 -0.04 3.06 2.99 3a1sA1 PHE 267 HD2 -0.03 0.06 -0.02 -0.04 7.28 7.25 3a1sA1 PHE 267 HE2 -0.02 0.04 -0.08 -0.04 7.38 7.27 3a1sA1 PHE 267 HZ 0.00 -0.07 -0.10 -0.04 7.32 7.11 3a1sA1 ALA 268 H 0.08 0.62 0.17 -0.55 8.40 8.72 3a1sA1 ALA 268 HA 0.06 0.14 0.47 -0.75 4.34 4.26 3a1sA1 ALA 268 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37