============================================================================= 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. PHE 2 1.000 -17.852 -23.133 8.685 -99.200 -91.000 PHE 8 1.000 -8.616 -7.069 1.081 -99.200 -91.000 HIS 9 0.900 -13.446 -11.997 -2.201 -99.200 -91.000 HIS 13 0.900 2.698 -5.963 -9.520 -99.200 -91.000 PHE 23 1.000 -1.627 -8.481 1.093 -99.200 -91.000 TRP 27 1.040 4.029 -5.712 11.153 -99.200 -91.000 TRP6 27 1.020 4.983 -6.730 13.102 -99.200 -91.000 TYR 31 0.840 -1.281 6.450 -0.433 -99.200 -91.000 PHE 32 1.000 -7.350 1.588 0.368 -99.200 -91.000 PHE 34 1.000 -8.185 11.192 -9.644 -99.200 -91.000 HIS 36 0.900 -1.665 12.898 -13.574 -99.200 -91.000 PHE 68 1.000 -1.539 3.802 -5.971 -99.200 -91.000 TYR 84 0.840 0.863 4.954 -9.997 -99.200 -91.000 PHE 88 1.000 6.713 6.526 -7.964 -99.200 -91.000 HIS 89 0.900 12.860 -0.959 -7.962 -99.200 -91.000 HIS 107 0.900 -20.224 0.003 3.700 -99.200 -91.000 TYR 109 0.840 -9.409 -2.967 5.109 -99.200 -91.000 TYR 112 0.840 -15.914 9.094 5.892 -99.200 -91.000 TYR 113 0.840 -15.981 4.982 -1.423 -99.200 -91.000 TYR 124 0.840 -13.762 17.764 -10.243 -99.200 -91.000 HIS 128 0.900 -7.911 10.682 -4.054 -99.200 -91.000 TYR 133 0.840 -5.452 -1.053 7.977 -99.200 -91.000 PHE 141 1.000 -6.740 -2.202 15.859 -99.200 -91.000 TYR 144 0.840 -6.495 3.251 10.574 -99.200 -91.000 TYR 145 0.840 1.314 5.058 9.294 -99.200 -91.000 HIS 161 0.900 4.209 -1.509 13.578 -99.200 -91.000 PHE 165 1.000 5.469 -10.408 16.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rliA4 SER 97 H 0.03 0.02 0.08 -0.55 8.46 8.05 2rliA4 SER 97 HA 0.05 -0.04 0.22 -0.75 4.49 3.97 2rliA4 SER 97 HB2 0.08 -0.03 0.08 -0.04 3.95 4.04 2rliA4 SER 97 HB3 0.07 -0.01 -0.01 -0.04 3.93 3.93 2rliA4 PHE 98 H 0.10 0.16 0.13 -0.55 8.34 8.17 2rliA4 PHE 98 HA -0.00 0.13 0.69 -0.75 4.62 4.69 2rliA4 PHE 98 HB2 -0.00 0.11 -0.17 -0.04 3.15 3.05 2rliA4 PHE 98 HB3 -0.00 -0.04 -0.07 -0.04 3.06 2.91 2rliA4 PHE 98 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.20 2rliA4 PHE 98 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 2rliA4 PHE 98 HZ -0.00 0.04 -0.07 -0.04 7.32 7.25 2rliA4 THR 99 H -0.93 0.39 0.23 -0.55 8.28 7.42 2rliA4 THR 99 HA -0.78 0.06 0.28 -0.75 4.39 3.21 2rliA4 THR 99 HB -0.20 0.21 0.22 -0.04 4.32 4.50 2rliA4 THR 99 HG23 -0.15 -0.01 -0.19 -0.04 1.22 0.83 2rliA4 GLY 100 H -0.27 0.09 0.03 -0.55 8.43 7.73 2rliA4 GLY 100 HA2 -0.12 -0.01 0.38 -0.51 4.01 3.75 2rliA4 GLY 100 HA3 -0.15 0.17 0.73 -0.51 4.01 4.25 2rliA4 GLN 101 H -0.05 0.30 0.22 -0.55 8.47 8.40 2rliA4 GLN 101 HA -0.01 0.12 0.53 -0.75 4.36 4.25 2rliA4 GLN 101 HB2 -0.02 0.13 -0.24 -0.04 2.15 1.99 2rliA4 GLN 101 HB3 -0.03 -0.06 -0.09 -0.04 2.02 1.80 2rliA4 GLN 101 HG2 -0.02 0.04 -0.03 -0.04 2.40 2.35 2rliA4 GLN 101 HG3 0.00 0.02 0.13 -0.04 2.39 2.50 2rliA4 GLN 101 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 2rliA4 GLN 101 HE22 0.03 0.02 -0.01 -0.04 7.69 7.68 2rliA4 GLY 102 H -0.02 0.21 0.14 -0.55 8.43 8.21 2rliA4 GLY 102 HA2 -0.02 0.11 0.70 -0.51 4.01 4.29 2rliA4 GLY 102 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 2rliA4 ASP 103 H -0.06 0.28 0.24 -0.55 8.40 8.32 2rliA4 ASP 103 HA -0.24 0.19 0.49 -0.75 4.63 4.32 2rliA4 ASP 103 HB2 -0.53 -0.26 0.32 -0.04 2.71 2.20 2rliA4 ASP 103 HB3 -0.20 0.16 0.05 -0.04 2.70 2.67 2rliA4 PHE 104 H -0.75 0.07 0.18 -0.55 8.34 7.28 2rliA4 PHE 104 HA -0.35 0.15 0.71 -0.75 4.62 4.37 2rliA4 PHE 104 HB2 -0.05 0.03 -0.06 -0.04 3.15 3.02 2rliA4 PHE 104 HB3 -0.11 0.07 0.03 -0.04 3.06 3.01 2rliA4 PHE 104 HD2 -0.09 0.07 -0.25 -0.04 7.28 6.96 2rliA4 PHE 104 HE2 0.14 0.07 -0.20 -0.04 7.38 7.35 2rliA4 PHE 104 HZ 0.02 0.10 -0.19 -0.04 7.32 7.21 2rliA4 HIS 105 H -0.04 0.17 0.10 -0.55 8.41 8.10 2rliA4 HIS 105 HA 0.13 0.28 0.97 -0.75 4.63 5.25 2rliA4 HIS 105 HB2 0.07 -0.06 0.15 -0.04 3.26 3.38 2rliA4 HIS 105 HB3 0.05 0.03 0.03 -0.04 3.20 3.27 2rliA4 HIS 105 HD2 -0.01 0.09 -0.13 -0.04 6.97 6.88 2rliA4 HIS 105 HE1 -0.02 0.02 0.01 -0.04 7.75 7.73 2rliA4 LEU 106 H 0.25 0.72 0.33 -0.55 8.37 9.12 2rliA4 LEU 106 HA 0.12 0.12 0.77 -0.75 4.35 4.61 2rliA4 LEU 106 HB2 0.21 0.00 -0.15 -0.04 1.64 1.66 2rliA4 LEU 106 HB3 0.11 0.02 -0.03 -0.04 1.64 1.70 2rliA4 LEU 106 HG 0.08 0.03 -0.24 -0.04 1.64 1.48 2rliA4 LEU 106 HD13 0.09 -0.04 -0.44 -0.04 0.93 0.50 2rliA4 LEU 106 HD23 0.00 -0.01 -0.28 -0.04 0.89 0.56 2rliA4 LEU 107 H 0.08 0.71 0.42 -0.55 8.37 9.03 2rliA4 LEU 107 HA 0.06 0.24 1.06 -0.75 4.35 4.95 2rliA4 LEU 107 HB2 0.05 -0.05 0.13 -0.04 1.64 1.73 2rliA4 LEU 107 HB3 0.04 0.06 0.00 -0.04 1.64 1.70 2rliA4 LEU 107 HG 0.04 0.12 -0.11 -0.04 1.64 1.64 2rliA4 LEU 107 HD13 0.06 -0.00 -0.21 -0.04 0.93 0.73 2rliA4 LEU 107 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 2rliA4 ASP 108 H 0.03 0.65 0.27 -0.55 8.40 8.80 2rliA4 ASP 108 HA 0.05 0.21 0.61 -0.75 4.63 4.74 2rliA4 ASP 108 HB2 -0.07 -0.23 0.08 -0.04 2.71 2.45 2rliA4 ASP 108 HB3 -0.17 0.08 0.08 -0.04 2.70 2.65 2rliA4 HIS 109 H 0.07 0.57 0.33 -0.55 8.41 8.83 2rliA4 HIS 109 HA 0.04 0.03 0.39 -0.75 4.63 4.34 2rliA4 HIS 109 HB2 0.04 -0.01 0.13 -0.04 3.26 3.38 2rliA4 HIS 109 HB3 0.06 0.02 0.12 -0.04 3.20 3.36 2rliA4 HIS 109 HD2 0.02 -0.01 -0.16 -0.04 6.97 6.77 2rliA4 HIS 109 HE1 0.04 0.23 0.17 -0.04 7.75 8.14 2rliA4 ARG 110 H -0.17 -0.06 -0.87 -0.55 8.46 6.81 2rliA4 ARG 110 HA -0.00 0.19 0.66 -0.75 4.34 4.43 2rliA4 ARG 110 HB2 -0.16 -0.06 -0.00 -0.04 1.90 1.64 2rliA4 ARG 110 HB3 -0.06 0.03 0.13 -0.04 1.80 1.87 2rliA4 ARG 110 HG2 -0.33 -0.04 -0.22 -0.04 1.67 1.04 2rliA4 ARG 110 HG3 -0.08 0.04 -0.01 -0.04 1.67 1.58 2rliA4 ARG 110 HD2 0.02 -0.04 0.08 -0.04 3.22 3.24 2rliA4 ARG 110 HD3 0.09 0.16 0.09 -0.04 3.22 3.53 2rliA4 GLY 111 H -0.01 0.59 0.07 -0.55 8.43 8.52 2rliA4 GLY 111 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 2rliA4 GLY 111 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 2rliA4 ARG 112 H -0.03 -0.05 -0.17 -0.55 8.46 7.66 2rliA4 ARG 112 HA -0.01 0.17 0.78 -0.75 4.34 4.53 2rliA4 ARG 112 HB2 -0.05 -0.07 0.02 -0.04 1.90 1.76 2rliA4 ARG 112 HB3 -0.03 0.09 0.05 -0.04 1.80 1.88 2rliA4 ARG 112 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 2rliA4 ARG 112 HG3 -0.03 0.05 -0.09 -0.04 1.67 1.55 2rliA4 ARG 112 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 2rliA4 ARG 112 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 2rliA4 ALA 113 H 0.00 0.18 0.16 -0.55 8.40 8.19 2rliA4 ALA 113 HA 0.05 0.16 0.91 -0.75 4.34 4.70 2rliA4 ALA 113 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2rliA4 ARG 114 H 0.11 0.75 0.39 -0.55 8.46 9.16 2rliA4 ARG 114 HA 0.08 0.13 0.81 -0.75 4.34 4.61 2rliA4 ARG 114 HB2 0.15 -0.06 -0.20 -0.04 1.90 1.75 2rliA4 ARG 114 HB3 0.33 -0.03 -0.20 -0.04 1.80 1.85 2rliA4 ARG 114 HG2 0.24 0.01 -0.17 -0.04 1.67 1.71 2rliA4 ARG 114 HG3 0.10 0.02 -0.05 -0.04 1.67 1.69 2rliA4 ARG 114 HD2 -0.02 0.04 -0.38 -0.04 3.22 2.82 2rliA4 ARG 114 HD3 -0.06 -0.04 -0.18 -0.04 3.22 2.90 2rliA4 CYS 115 H 0.12 0.24 0.17 -0.55 8.50 8.49 2rliA4 CYS 115 HA -0.11 0.32 0.65 -0.75 4.58 4.68 2rliA4 CYS 115 HB2 -0.04 0.04 0.15 -0.04 2.97 3.08 2rliA4 CYS 115 HB3 0.18 0.07 -0.17 -0.04 2.97 3.00 2rliA4 LYS 116 H -0.85 0.17 0.20 -0.55 8.42 7.39 2rliA4 LYS 116 HA -0.23 0.14 0.34 -0.75 4.32 3.81 2rliA4 LYS 116 HB2 -1.02 -0.12 0.19 -0.04 1.87 0.88 2rliA4 LYS 116 HB3 -0.31 0.05 0.12 -0.04 1.79 1.61 2rliA4 LYS 116 HG2 0.01 0.05 0.02 -0.04 1.46 1.49 2rliA4 LYS 116 HG3 0.17 -0.00 0.04 -0.04 1.46 1.63 2rliA4 LYS 116 HD2 -0.08 -0.05 0.03 -0.04 1.69 1.55 2rliA4 LYS 116 HD3 -0.07 0.03 0.04 -0.04 1.68 1.64 2rliA4 LYS 116 HE2 0.13 0.08 0.09 -0.04 2.99 3.26 2rliA4 LYS 116 HE3 0.35 -0.07 -0.01 -0.04 2.99 3.22 2rliA4 ALA 117 H -0.13 0.02 -0.11 -0.55 8.40 7.63 2rliA4 ALA 117 HA -0.02 0.17 0.39 -0.75 4.34 4.13 2rliA4 ALA 117 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 2rliA4 ASP 118 H -0.01 -0.02 -0.26 -0.55 8.40 7.57 2rliA4 ASP 118 HA -0.01 0.11 0.34 -0.75 4.63 4.33 2rliA4 ASP 118 HB2 -0.00 -0.08 0.05 -0.04 2.71 2.64 2rliA4 ASP 118 HB3 0.01 -0.06 0.08 -0.04 2.70 2.68 2rliA4 PHE 119 H 0.16 0.22 -0.35 -0.55 8.34 7.83 2rliA4 PHE 119 HA 0.04 0.06 0.33 -0.75 4.62 4.30 2rliA4 PHE 119 HB2 0.08 0.07 0.06 -0.04 3.15 3.32 2rliA4 PHE 119 HB3 0.10 0.06 -0.13 -0.04 3.06 3.04 2rliA4 PHE 119 HD2 0.14 -0.00 -0.13 -0.04 7.28 7.25 2rliA4 PHE 119 HE2 0.10 -0.01 -0.15 -0.04 7.38 7.28 2rliA4 PHE 119 HZ 0.07 -0.00 -0.13 -0.04 7.32 7.22 2rliA4 ARG 120 H 0.11 0.22 -0.41 -0.55 8.46 7.82 2rliA4 ARG 120 HA 0.07 -0.03 0.11 -0.75 4.34 3.74 2rliA4 ARG 120 HB2 0.03 0.08 0.08 -0.04 1.90 2.05 2rliA4 ARG 120 HB3 0.02 -0.06 0.07 -0.04 1.80 1.78 2rliA4 ARG 120 HG2 -0.02 0.13 -0.50 -0.04 1.67 1.23 2rliA4 ARG 120 HG3 -0.00 -0.02 -0.56 -0.04 1.67 1.05 2rliA4 ARG 120 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 2rliA4 ARG 120 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2rliA4 GLY 121 H 0.02 0.11 -0.07 -0.55 8.43 7.94 2rliA4 GLY 121 HA2 -0.02 0.13 0.40 -0.51 4.01 4.00 2rliA4 GLY 121 HA3 0.01 -0.03 0.39 -0.51 4.01 3.88 2rliA4 GLN 122 H 0.04 0.36 0.25 -0.55 8.47 8.58 2rliA4 GLN 122 HA 0.10 0.12 0.70 -0.75 4.36 4.52 2rliA4 GLN 122 HB2 0.22 0.01 -0.06 -0.04 2.15 2.28 2rliA4 GLN 122 HB3 0.15 0.03 -0.09 -0.04 2.02 2.07 2rliA4 GLN 122 HG2 0.04 0.04 0.07 -0.04 2.40 2.50 2rliA4 GLN 122 HG3 0.03 0.06 -0.39 -0.04 2.39 2.05 2rliA4 GLN 122 HE21 -0.13 0.10 -0.08 -0.04 6.97 6.82 2rliA4 GLN 122 HE22 -0.27 -0.10 -0.08 -0.04 7.69 7.20 2rliA4 TRP 123 H 0.10 0.13 -0.02 -0.55 7.97 7.63 2rliA4 TRP 123 HA -0.10 0.05 0.39 -0.75 4.62 4.21 2rliA4 TRP 123 HB2 -0.11 0.03 -0.06 -0.04 3.23 3.05 2rliA4 TRP 123 HB3 -0.06 0.03 0.19 -0.04 3.23 3.35 2rliA4 TRP 123 HD1 -0.20 0.06 -0.13 -0.04 7.22 6.91 2rliA4 TRP 123 HE1 -0.89 -0.06 -0.11 -0.04 10.20 9.11 2rliA4 TRP 123 HE3 -0.29 0.05 -0.03 -0.04 7.59 7.28 2rliA4 TRP 123 HZ2 -0.22 -0.01 -0.23 -0.04 7.44 6.94 2rliA4 TRP 123 HZ3 -1.14 -0.00 -0.05 -0.04 7.13 5.89 2rliA4 TRP 123 HH2 -0.47 0.11 -0.05 -0.04 7.19 6.73 2rliA4 VAL 124 H 0.09 0.66 0.28 -0.55 8.24 8.73 2rliA4 VAL 124 HA 0.08 0.10 0.78 -0.75 4.13 4.34 2rliA4 VAL 124 HB 0.06 0.10 0.06 -0.04 2.12 2.30 2rliA4 VAL 124 HG13 0.24 -0.04 -0.21 -0.04 0.97 0.91 2rliA4 VAL 124 HG23 0.01 -0.05 -0.14 -0.04 0.95 0.72 2rliA4 LEU 125 H -0.01 0.73 0.24 -0.55 8.37 8.78 2rliA4 LEU 125 HA -0.15 0.23 0.98 -0.75 4.35 4.65 2rliA4 LEU 125 HB2 -0.07 0.02 -0.11 -0.04 1.64 1.44 2rliA4 LEU 125 HB3 -0.08 -0.04 -0.11 -0.04 1.64 1.37 2rliA4 LEU 125 HG -0.12 0.02 -0.26 -0.04 1.64 1.25 2rliA4 LEU 125 HD13 -0.22 0.00 -0.16 -0.04 0.93 0.51 2rliA4 LEU 125 HD23 -0.38 -0.00 -0.23 -0.04 0.89 0.23 2rliA4 MET 126 H -0.09 0.62 0.39 -0.55 8.47 8.85 2rliA4 MET 126 HA -0.16 0.19 0.97 -0.75 4.52 4.76 2rliA4 MET 126 HB2 0.11 -0.05 0.06 -0.04 2.15 2.24 2rliA4 MET 126 HB3 -0.33 -0.00 -0.02 -0.04 2.03 1.64 2rliA4 MET 126 HG2 -0.21 0.05 -0.14 -0.04 2.63 2.29 2rliA4 MET 126 HG3 -0.10 0.02 -0.19 -0.04 2.56 2.25 2rliA4 MET 126 HE3 -0.34 -0.01 -0.14 -0.04 2.10 1.57 2rliA4 TYR 127 H -0.23 0.61 0.35 -0.55 8.29 8.47 2rliA4 TYR 127 HA -0.05 0.28 1.00 -0.75 4.56 5.03 2rliA4 TYR 127 HB2 -0.05 0.00 -0.10 -0.04 3.06 2.88 2rliA4 TYR 127 HB3 -0.08 -0.04 0.07 -0.04 2.98 2.89 2rliA4 TYR 127 HD2 -0.07 -0.04 -0.18 -0.04 7.15 6.83 2rliA4 TYR 127 HE2 0.14 -0.10 -0.11 -0.04 6.85 6.75 2rliA4 PHE 128 H -0.56 0.52 0.32 -0.55 8.34 8.07 2rliA4 PHE 128 HA -0.34 0.28 0.98 -0.75 4.62 4.79 2rliA4 PHE 128 HB2 -0.21 -0.07 0.20 -0.04 3.15 3.03 2rliA4 PHE 128 HB3 -0.15 0.04 0.01 -0.04 3.06 2.92 2rliA4 PHE 128 HD2 -0.18 0.04 -0.22 -0.04 7.28 6.88 2rliA4 PHE 128 HE2 -0.18 0.00 -0.20 -0.04 7.38 6.96 2rliA4 PHE 128 HZ -0.24 0.01 -0.17 -0.04 7.32 6.89 2rliA4 GLY 129 H -0.44 0.70 0.39 -0.55 8.43 8.53 2rliA4 GLY 129 HA2 0.27 0.15 0.81 -0.51 4.01 4.73 2rliA4 GLY 129 HA3 0.15 -0.01 0.28 -0.51 4.01 3.91 2rliA4 PHE 130 H 0.24 0.13 0.12 -0.55 8.34 8.28 2rliA4 PHE 130 HA -0.23 0.15 0.60 -0.75 4.62 4.38 2rliA4 PHE 130 HB2 -1.00 0.09 -0.02 -0.04 3.15 2.18 2rliA4 PHE 130 HB3 -0.11 -0.06 0.03 -0.04 3.06 2.87 2rliA4 PHE 130 HD2 -0.16 -0.01 -0.15 -0.04 7.28 6.93 2rliA4 PHE 130 HE2 -0.09 0.11 0.04 -0.04 7.38 7.39 2rliA4 PHE 130 HZ -0.12 0.02 -0.09 -0.04 7.32 7.09 2rliA4 THR 131 H 0.11 0.10 -0.23 -0.55 8.28 7.72 2rliA4 THR 131 HA -0.45 0.05 0.29 -0.75 4.39 3.53 2rliA4 THR 131 HB -0.30 0.20 0.17 -0.04 4.32 4.35 2rliA4 THR 131 HG23 -0.21 0.00 -0.08 -0.04 1.22 0.90 2rliA4 HIS 132 H -0.16 0.49 -0.58 -0.55 8.41 7.61 2rliA4 HIS 132 HA 0.11 0.08 0.49 -0.75 4.63 4.56 2rliA4 HIS 132 HB2 0.01 0.12 -0.07 -0.04 3.26 3.28 2rliA4 HIS 132 HB3 -0.07 -0.03 0.02 -0.04 3.20 3.08 2rliA4 HIS 132 HD2 0.11 0.06 -0.04 -0.04 6.97 7.06 2rliA4 HIS 132 HE1 0.06 0.00 -0.07 -0.04 7.75 7.70 2rliA4 CYS 133 H 0.14 0.11 0.08 -0.55 8.50 8.28 2rliA4 CYS 133 HA -0.01 0.28 0.77 -0.75 4.58 4.87 2rliA4 CYS 133 HB2 0.18 -0.20 0.20 -0.04 2.97 3.11 2rliA4 CYS 133 HB3 0.09 -0.03 0.17 -0.04 2.97 3.15 2rliA4 PRO 134 HA 0.06 0.17 0.36 -0.51 4.44 4.51 2rliA4 PRO 134 HB2 0.05 0.08 0.01 -0.04 2.28 2.38 2rliA4 PRO 134 HB3 0.03 0.09 0.10 -0.04 2.02 2.19 2rliA4 PRO 134 HG2 0.03 -0.06 0.09 -0.04 2.03 2.05 2rliA4 PRO 134 HG3 0.02 0.13 0.09 -0.04 2.03 2.22 2rliA4 PRO 134 HD2 0.00 0.02 0.26 -0.04 3.68 3.92 2rliA4 PRO 134 HD3 -0.07 0.26 0.21 -0.04 3.65 4.00 2rliA4 ASP 135 H 0.05 0.04 -0.07 -0.55 8.40 7.87 2rliA4 ASP 135 HA 0.09 0.12 0.33 -0.75 4.63 4.42 2rliA4 ASP 135 HB2 0.06 0.01 0.17 -0.04 2.71 2.91 2rliA4 ASP 135 HB3 0.06 0.20 -0.09 -0.04 2.70 2.83 2rliA4 ILE 136 H 0.10 0.04 -0.12 -0.55 8.25 7.72 2rliA4 ILE 136 HA 0.09 0.26 0.87 -0.75 4.18 4.65 2rliA4 ILE 136 HB 0.13 -0.14 0.24 -0.04 1.89 2.08 2rliA4 ILE 136 HG12 0.05 0.13 -0.05 -0.04 1.49 1.58 2rliA4 ILE 136 HG13 0.06 -0.16 -0.08 -0.04 1.21 0.99 2rliA4 ILE 136 HG23 0.09 0.04 0.03 -0.04 0.93 1.05 2rliA4 ILE 136 HD13 0.02 0.03 0.05 -0.04 0.88 0.94 2rliA4 CYS 137 H 0.23 0.12 0.13 -0.55 8.50 8.44 2rliA4 CYS 137 HA 0.33 0.09 0.36 -0.75 4.58 4.60 2rliA4 CYS 137 HB2 0.27 -0.05 0.12 -0.04 2.97 3.27 2rliA4 CYS 137 HB3 0.38 0.11 -0.04 -0.04 2.97 3.37 2rliA4 PRO 138 HA -0.00 0.12 0.38 -0.51 4.44 4.42 2rliA4 PRO 138 HB2 0.26 0.11 -0.05 -0.04 2.28 2.55 2rliA4 PRO 138 HB3 0.26 0.08 0.02 -0.04 2.02 2.34 2rliA4 PRO 138 HG2 0.15 0.03 -0.20 -0.04 2.03 1.97 2rliA4 PRO 138 HG3 0.21 0.24 -0.10 -0.04 2.03 2.34 2rliA4 PRO 138 HD2 0.16 -0.25 -0.33 -0.04 3.68 3.22 2rliA4 PRO 138 HD3 0.22 0.09 0.01 -0.04 3.65 3.93 2rliA4 ASP 139 H 0.10 0.43 -0.46 -0.55 8.40 7.92 2rliA4 ASP 139 HA 0.09 0.12 0.52 -0.75 4.63 4.60 2rliA4 ASP 139 HB2 0.08 -0.01 -0.04 -0.04 2.71 2.69 2rliA4 ASP 139 HB3 0.07 0.05 0.07 -0.04 2.70 2.85 2rliA4 GLU 140 H 0.06 0.44 -0.03 -0.55 8.60 8.53 2rliA4 GLU 140 HA 0.01 0.04 0.46 -0.75 4.29 4.05 2rliA4 GLU 140 HB2 0.10 0.01 0.04 -0.04 2.09 2.20 2rliA4 GLU 140 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 2rliA4 GLU 140 HG2 -0.08 0.04 -0.11 -0.04 2.34 2.15 2rliA4 GLU 140 HG3 0.03 -0.04 0.04 -0.04 2.34 2.34 2rliA4 LEU 141 H -0.11 0.37 -0.27 -0.55 8.37 7.82 2rliA4 LEU 141 HA -0.30 0.05 0.52 -0.75 4.35 3.86 2rliA4 LEU 141 HB2 -0.34 0.03 0.07 -0.04 1.64 1.36 2rliA4 LEU 141 HB3 -0.51 0.06 0.14 -0.04 1.64 1.29 2rliA4 LEU 141 HG -1.11 0.05 -0.11 -0.04 1.64 0.42 2rliA4 LEU 141 HD13 -0.31 -0.02 -0.01 -0.04 0.93 0.56 2rliA4 LEU 141 HD23 -1.28 0.00 -0.05 -0.04 0.89 -0.47 2rliA4 GLU 142 H 0.07 0.52 -0.17 -0.55 8.60 8.47 2rliA4 GLU 142 HA 0.20 0.05 0.52 -0.75 4.29 4.31 2rliA4 GLU 142 HB2 0.23 0.06 0.17 -0.04 2.09 2.50 2rliA4 GLU 142 HB3 0.09 0.12 0.19 -0.04 1.99 2.35 2rliA4 GLU 142 HG2 0.04 -0.05 -0.10 -0.04 2.34 2.19 2rliA4 GLU 142 HG3 0.06 0.00 0.08 -0.04 2.34 2.44 2rliA4 LYS 143 H 0.01 0.41 -0.31 -0.55 8.42 7.97 2rliA4 LYS 143 HA 0.01 -0.01 0.36 -0.75 4.32 3.92 2rliA4 LYS 143 HB2 0.02 0.21 0.15 -0.04 1.87 2.21 2rliA4 LYS 143 HB3 -0.00 0.07 0.16 -0.04 1.79 1.98 2rliA4 LYS 143 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.39 2rliA4 LYS 143 HG3 0.03 -0.06 -0.03 -0.04 1.46 1.35 2rliA4 LYS 143 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 2rliA4 LYS 143 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 2rliA4 LYS 143 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2rliA4 LYS 143 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 2rliA4 LEU 144 H -0.07 0.64 -0.14 -0.55 8.37 8.26 2rliA4 LEU 144 HA -0.06 -0.01 0.49 -0.75 4.35 4.02 2rliA4 LEU 144 HB2 -0.14 0.14 0.20 -0.04 1.64 1.80 2rliA4 LEU 144 HB3 -0.09 0.02 0.00 -0.04 1.64 1.53 2rliA4 LEU 144 HG -0.12 0.04 0.02 -0.04 1.64 1.54 2rliA4 LEU 144 HD13 -0.23 -0.02 -0.10 -0.04 0.93 0.54 2rliA4 LEU 144 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 2rliA4 VAL 145 H -0.04 0.68 -0.05 -0.55 8.24 8.28 2rliA4 VAL 145 HA -0.02 0.02 0.27 -0.75 4.13 3.64 2rliA4 VAL 145 HB 0.09 0.01 0.19 -0.04 2.12 2.37 2rliA4 VAL 145 HG13 0.03 0.00 -0.08 -0.04 0.97 0.89 2rliA4 VAL 145 HG23 0.03 0.01 -0.00 -0.04 0.95 0.94 2rliA4 GLN 146 H 0.00 0.73 -0.11 -0.55 8.47 8.54 2rliA4 GLN 146 HA -0.02 0.06 0.55 -0.75 4.36 4.19 2rliA4 GLN 146 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.14 2rliA4 GLN 146 HB3 0.00 0.03 0.10 -0.04 2.02 2.10 2rliA4 GLN 146 HG2 0.00 0.19 0.19 -0.04 2.40 2.74 2rliA4 GLN 146 HG3 -0.00 -0.08 0.02 -0.04 2.39 2.29 2rliA4 GLN 146 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2rliA4 GLN 146 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2rliA4 VAL 147 H -0.02 0.45 -0.07 -0.55 8.24 8.05 2rliA4 VAL 147 HA -0.02 -0.06 0.37 -0.75 4.13 3.67 2rliA4 VAL 147 HB -0.03 0.17 0.21 -0.04 2.12 2.44 2rliA4 VAL 147 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 2rliA4 VAL 147 HG23 -0.00 -0.04 0.08 -0.04 0.95 0.94 2rliA4 VAL 148 H -0.03 0.73 -0.10 -0.55 8.24 8.29 2rliA4 VAL 148 HA -0.04 0.06 0.46 -0.75 4.13 3.86 2rliA4 VAL 148 HB -0.03 0.06 0.12 -0.04 2.12 2.22 2rliA4 VAL 148 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.78 2rliA4 VAL 148 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 2rliA4 ARG 149 H -0.03 0.48 -0.14 -0.55 8.46 8.21 2rliA4 ARG 149 HA -0.04 0.04 0.46 -0.75 4.34 4.04 2rliA4 ARG 149 HB2 -0.04 0.07 0.18 -0.04 1.90 2.07 2rliA4 ARG 149 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.72 2rliA4 ARG 149 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 2rliA4 ARG 149 HG3 -0.05 0.17 0.09 -0.04 1.67 1.84 2rliA4 ARG 149 HD2 -0.11 -0.01 0.00 -0.04 3.22 3.06 2rliA4 ARG 149 HD3 -0.06 -0.04 0.01 -0.04 3.22 3.09 2rliA4 GLN 150 H -0.03 0.54 -0.09 -0.55 8.47 8.35 2rliA4 GLN 150 HA -0.02 -0.01 0.47 -0.75 4.36 4.04 2rliA4 GLN 150 HB2 -0.02 0.07 0.17 -0.04 2.15 2.33 2rliA4 GLN 150 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.92 2rliA4 GLN 150 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 2rliA4 GLN 150 HG3 -0.02 0.19 0.01 -0.04 2.39 2.53 2rliA4 GLN 150 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2rliA4 GLN 150 HE22 -0.01 -0.10 -0.02 -0.04 7.69 7.52 2rliA4 LEU 151 H -0.04 0.66 -0.05 -0.55 8.37 8.40 2rliA4 LEU 151 HA -0.05 0.00 0.39 -0.75 4.35 3.94 2rliA4 LEU 151 HB2 -0.05 0.09 0.14 -0.04 1.64 1.78 2rliA4 LEU 151 HB3 -0.07 0.04 -0.07 -0.04 1.64 1.51 2rliA4 LEU 151 HG -0.05 -0.03 0.03 -0.04 1.64 1.55 2rliA4 LEU 151 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2rliA4 LEU 151 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.70 2rliA4 GLU 152 H -0.04 0.59 -0.08 -0.55 8.60 8.53 2rliA4 GLU 152 HA -0.03 0.03 0.32 -0.75 4.29 3.85 2rliA4 GLU 152 HB2 -0.03 0.04 0.08 -0.04 2.09 2.15 2rliA4 GLU 152 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.00 2rliA4 GLU 152 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.21 2rliA4 GLU 152 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 2rliA4 ALA 153 H -0.03 0.40 -0.34 -0.55 8.40 7.88 2rliA4 ALA 153 HA -0.02 -0.04 0.57 -0.75 4.34 4.09 2rliA4 ALA 153 HB3 -0.02 -0.04 0.14 -0.04 1.41 1.45 2rliA4 GLU 154 H -0.03 0.56 0.14 -0.55 8.60 8.73 2rliA4 GLU 154 HA -0.02 -0.08 0.14 -0.75 4.29 3.57 2rliA4 GLU 154 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 2rliA4 GLU 154 HB3 -0.03 0.00 0.08 -0.04 1.99 2.00 2rliA4 GLU 154 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.27 2rliA4 GLU 154 HG3 -0.02 0.07 0.11 -0.04 2.34 2.46 2rliA4 PRO 155 HA -0.03 0.18 0.46 -0.51 4.44 4.55 2rliA4 PRO 155 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.23 2rliA4 PRO 155 HB3 -0.02 0.04 0.08 -0.04 2.02 2.09 2rliA4 PRO 155 HG2 -0.02 0.01 0.02 -0.04 2.03 2.01 2rliA4 PRO 155 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.02 2rliA4 PRO 155 HD2 -0.02 0.04 0.19 -0.04 3.68 3.84 2rliA4 PRO 155 HD3 -0.02 0.10 0.17 -0.04 3.65 3.86 2rliA4 GLY 156 H -0.03 0.12 0.18 -0.55 8.43 8.16 2rliA4 GLY 156 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 2rliA4 GLY 156 HA3 -0.03 0.04 0.36 -0.51 4.01 3.87 2rliA4 LEU 157 H -0.07 0.10 -0.00 -0.55 8.37 7.86 2rliA4 LEU 157 HA -0.17 0.17 0.68 -0.75 4.35 4.27 2rliA4 LEU 157 HB2 -0.14 -0.03 -0.11 -0.04 1.64 1.32 2rliA4 LEU 157 HB3 -0.10 0.03 -0.41 -0.04 1.64 1.12 2rliA4 LEU 157 HG -0.07 0.10 -0.14 -0.04 1.64 1.48 2rliA4 LEU 157 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.76 2rliA4 LEU 157 HD23 -0.10 -0.04 -0.44 -0.04 0.89 0.28 2rliA4 PRO 158 HA -0.31 0.14 0.58 -0.51 4.44 4.34 2rliA4 PRO 158 HB2 -1.26 0.03 -0.04 -0.04 2.28 0.97 2rliA4 PRO 158 HB3 -1.64 0.01 0.05 -0.04 2.02 0.40 2rliA4 PRO 158 HG2 -0.53 -0.08 0.05 -0.04 2.03 1.43 2rliA4 PRO 158 HG3 -0.93 0.04 0.07 -0.04 2.03 1.17 2rliA4 PRO 158 HD2 -0.31 0.02 0.12 -0.04 3.68 3.47 2rliA4 PRO 158 HD3 -0.41 0.18 0.22 -0.04 3.65 3.60 2rliA4 PRO 159 HA -0.05 0.11 0.14 -0.51 4.44 4.13 2rliA4 PRO 159 HB2 0.02 -0.02 0.18 -0.04 2.28 2.43 2rliA4 PRO 159 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2rliA4 PRO 159 HG2 0.09 0.20 0.13 -0.04 2.03 2.41 2rliA4 PRO 159 HG3 0.06 -0.02 0.12 -0.04 2.03 2.15 2rliA4 PRO 159 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 2rliA4 PRO 159 HD3 -0.03 0.12 0.24 -0.04 3.65 3.94 2rliA4 VAL 160 H -0.10 0.62 0.01 -0.55 8.24 8.22 2rliA4 VAL 160 HA 0.05 0.35 0.27 -0.75 4.13 4.05 2rliA4 VAL 160 HB -0.07 0.01 0.05 -0.04 2.12 2.08 2rliA4 VAL 160 HG13 -0.00 -0.07 -0.31 -0.04 0.97 0.54 2rliA4 VAL 160 HG23 -0.09 -0.02 -0.32 -0.04 0.95 0.47 2rliA4 GLN 161 H 0.06 0.32 0.37 -0.55 8.47 8.68 2rliA4 GLN 161 HA 0.01 0.14 0.82 -0.75 4.36 4.58 2rliA4 GLN 161 HB2 0.08 0.00 0.10 -0.04 2.15 2.29 2rliA4 GLN 161 HB3 0.06 0.08 -0.03 -0.04 2.02 2.09 2rliA4 GLN 161 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 2rliA4 GLN 161 HG3 0.03 0.06 -0.06 -0.04 2.39 2.39 2rliA4 GLN 161 HE21 0.06 0.00 0.03 -0.04 6.97 7.03 2rliA4 GLN 161 HE22 0.07 0.14 0.03 -0.04 7.69 7.88 2rliA4 PRO 162 HA -0.01 0.17 0.75 -0.51 4.44 4.85 2rliA4 PRO 162 HB2 0.01 -0.01 -0.18 -0.04 2.28 2.06 2rliA4 PRO 162 HB3 -0.03 -0.03 -0.03 -0.04 2.02 1.89 2rliA4 PRO 162 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 2rliA4 PRO 162 HG3 -0.05 -0.02 -0.02 -0.04 2.03 1.91 2rliA4 PRO 162 HD2 0.01 0.13 0.23 -0.04 3.68 4.00 2rliA4 PRO 162 HD3 -0.02 0.18 0.10 -0.04 3.65 3.87 2rliA4 VAL 163 H -0.01 0.67 0.35 -0.55 8.24 8.69 2rliA4 VAL 163 HA 0.10 0.22 0.69 -0.75 4.13 4.39 2rliA4 VAL 163 HB 0.02 -0.04 -0.15 -0.04 2.12 1.91 2rliA4 VAL 163 HG13 0.26 0.00 -0.10 -0.04 0.97 1.09 2rliA4 VAL 163 HG23 -0.16 -0.01 0.04 -0.04 0.95 0.78 2rliA4 PHE 164 H 0.19 0.67 0.28 -0.55 8.34 8.92 2rliA4 PHE 164 HA -0.01 0.15 0.89 -0.75 4.62 4.89 2rliA4 PHE 164 HB2 -0.01 0.03 0.00 -0.04 3.15 3.13 2rliA4 PHE 164 HB3 0.05 0.02 0.15 -0.04 3.06 3.24 2rliA4 PHE 164 HD2 0.01 -0.00 -0.22 -0.04 7.28 7.03 2rliA4 PHE 164 HE2 -0.03 -0.07 -0.17 -0.04 7.38 7.07 2rliA4 PHE 164 HZ -0.05 -0.30 -0.12 -0.04 7.32 6.80 2rliA4 ILE 165 H -0.67 0.68 0.38 -0.55 8.25 8.09 2rliA4 ILE 165 HA -0.12 0.25 0.96 -0.75 4.18 4.51 2rliA4 ILE 165 HB -0.73 0.03 0.11 -0.04 1.89 1.27 2rliA4 ILE 165 HG12 -0.14 0.08 -0.10 -0.04 1.49 1.29 2rliA4 ILE 165 HG13 -0.33 -0.05 -0.41 -0.04 1.21 0.38 2rliA4 ILE 165 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.76 2rliA4 ILE 165 HD13 -0.39 -0.01 -0.16 -0.04 0.88 0.28 2rliA4 THR 166 H -0.07 0.25 0.22 -0.55 8.28 8.14 2rliA4 THR 166 HA -0.17 0.23 0.92 -0.75 4.39 4.62 2rliA4 THR 166 HB 0.08 0.01 -0.01 -0.04 4.32 4.35 2rliA4 THR 166 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 2rliA4 VAL 167 H -0.07 0.55 0.29 -0.55 8.24 8.46 2rliA4 VAL 167 HA -0.07 0.16 0.52 -0.75 4.13 4.00 2rliA4 VAL 167 HB -0.09 0.02 0.07 -0.04 2.12 2.07 2rliA4 VAL 167 HG13 0.06 0.04 -0.14 -0.04 0.97 0.89 2rliA4 VAL 167 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 2rliA4 ASP 168 H -0.06 0.02 -0.19 -0.55 8.40 7.62 2rliA4 ASP 168 HA -0.02 0.24 0.79 -0.75 4.63 4.89 2rliA4 ASP 168 HB2 0.09 0.05 -0.35 -0.04 2.71 2.46 2rliA4 ASP 168 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.65 2rliA4 PRO 169 HA -0.05 -0.13 0.30 -0.51 4.44 4.05 2rliA4 PRO 169 HB2 -0.02 0.04 0.01 -0.04 2.28 2.26 2rliA4 PRO 169 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 2rliA4 PRO 169 HG2 -0.02 0.04 0.15 -0.04 2.03 2.16 2rliA4 PRO 169 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2rliA4 PRO 169 HD2 -0.04 0.21 0.03 -0.04 3.68 3.85 2rliA4 PRO 169 HD3 -0.05 0.10 -0.12 -0.04 3.65 3.55 2rliA4 GLU 170 H -0.06 -0.08 0.35 -0.55 8.60 8.27 2rliA4 GLU 170 HA -0.02 0.20 0.75 -0.75 4.29 4.47 2rliA4 GLU 170 HB2 -0.06 -0.05 0.13 -0.04 2.09 2.07 2rliA4 GLU 170 HB3 -0.02 0.03 0.01 -0.04 1.99 1.96 2rliA4 GLU 170 HG2 -0.00 0.02 0.00 -0.04 2.34 2.31 2rliA4 GLU 170 HG3 -0.02 0.04 -0.38 -0.04 2.34 1.95 2rliA4 ARG 171 H -0.06 -0.15 0.24 -0.55 8.46 7.94 2rliA4 ARG 171 HA -0.02 0.20 0.61 -0.75 4.34 4.38 2rliA4 ARG 171 HB2 -0.05 0.00 -0.00 -0.04 1.90 1.81 2rliA4 ARG 171 HB3 -0.03 0.01 0.15 -0.04 1.80 1.89 2rliA4 ARG 171 HG2 -0.02 0.08 0.05 -0.04 1.67 1.74 2rliA4 ARG 171 HG3 -0.03 -0.02 -0.39 -0.04 1.67 1.20 2rliA4 ARG 171 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.12 2rliA4 ARG 171 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2rliA4 ASP 172 H -0.05 -0.13 0.11 -0.55 8.40 7.79 2rliA4 ASP 172 HA -0.05 0.14 0.19 -0.75 4.63 4.16 2rliA4 ASP 172 HB2 -0.05 -0.01 0.14 -0.04 2.71 2.75 2rliA4 ASP 172 HB3 -0.06 0.08 0.07 -0.04 2.70 2.74 2rliA4 ASP 173 H -0.02 0.58 0.39 -0.55 8.40 8.81 2rliA4 ASP 173 HA 0.00 0.13 0.35 -0.75 4.63 4.36 2rliA4 ASP 173 HB2 0.00 0.05 0.11 -0.04 2.71 2.83 2rliA4 ASP 173 HB3 -0.01 0.20 0.10 -0.04 2.70 2.96 2rliA4 VAL 174 H 0.02 0.19 0.14 -0.55 8.24 8.04 2rliA4 VAL 174 HA 0.04 0.11 0.31 -0.75 4.13 3.83 2rliA4 VAL 174 HB 0.04 0.10 0.03 -0.04 2.12 2.25 2rliA4 VAL 174 HG13 0.03 0.02 0.00 -0.04 0.97 0.98 2rliA4 VAL 174 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 2rliA4 GLU 175 H 0.02 0.03 -0.17 -0.55 8.60 7.94 2rliA4 GLU 175 HA 0.03 0.19 0.70 -0.75 4.29 4.44 2rliA4 GLU 175 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 2rliA4 GLU 175 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 2rliA4 GLU 175 HG2 0.02 0.05 -0.04 -0.04 2.34 2.33 2rliA4 GLU 175 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2rliA4 ALA 176 H 0.01 0.02 -0.19 -0.55 8.40 7.69 2rliA4 ALA 176 HA 0.01 0.09 0.43 -0.75 4.34 4.13 2rliA4 ALA 176 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2rliA4 MET 177 H 0.03 0.57 -0.24 -0.55 8.47 8.28 2rliA4 MET 177 HA 0.07 0.02 0.44 -0.75 4.52 4.29 2rliA4 MET 177 HB2 0.06 0.07 0.05 -0.04 2.15 2.29 2rliA4 MET 177 HB3 0.09 -0.01 -0.09 -0.04 2.03 1.97 2rliA4 MET 177 HG2 0.01 -0.01 -0.16 -0.04 2.63 2.43 2rliA4 MET 177 HG3 0.04 0.00 -0.16 -0.04 2.56 2.41 2rliA4 MET 177 HE3 -0.15 -0.02 -0.11 -0.04 2.10 1.78 2rliA4 ALA 178 H 0.05 0.47 -0.13 -0.55 8.40 8.24 2rliA4 ALA 178 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2rliA4 ALA 178 HB3 0.05 0.03 0.18 -0.04 1.41 1.63 2rliA4 ARG 179 H 0.02 0.54 -0.27 -0.55 8.46 8.20 2rliA4 ARG 179 HA -0.01 0.04 0.60 -0.75 4.34 4.21 2rliA4 ARG 179 HB2 0.03 0.08 0.17 -0.04 1.90 2.14 2rliA4 ARG 179 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 2rliA4 ARG 179 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 2rliA4 ARG 179 HG3 0.01 0.05 -0.02 -0.04 1.67 1.67 2rliA4 ARG 179 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2rliA4 ARG 179 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2rliA4 TYR 180 H 0.12 0.57 -0.04 -0.55 8.29 8.39 2rliA4 TYR 180 HA -0.03 -0.00 0.20 -0.75 4.56 3.98 2rliA4 TYR 180 HB2 -0.07 0.06 0.14 -0.04 3.06 3.15 2rliA4 TYR 180 HB3 -0.10 0.01 0.16 -0.04 2.98 3.01 2rliA4 TYR 180 HD2 -0.25 0.02 -0.09 -0.04 7.15 6.79 2rliA4 TYR 180 HE2 -1.02 -0.00 -0.05 -0.04 6.85 5.74 2rliA4 VAL 181 H 0.01 0.65 -0.24 -0.55 8.24 8.10 2rliA4 VAL 181 HA -0.17 -0.02 0.45 -0.75 4.13 3.63 2rliA4 VAL 181 HB -0.21 0.08 0.09 -0.04 2.12 2.04 2rliA4 VAL 181 HG13 -0.53 -0.03 -0.28 -0.04 0.97 0.09 2rliA4 VAL 181 HG23 -0.12 -0.05 -0.16 -0.04 0.95 0.58 2rliA4 GLN 182 H -0.10 0.52 -0.06 -0.55 8.47 8.29 2rliA4 GLN 182 HA -0.12 0.05 -0.21 -0.75 4.36 3.33 2rliA4 GLN 182 HB2 -0.06 0.06 0.15 -0.04 2.15 2.26 2rliA4 GLN 182 HB3 -0.09 -0.07 0.01 -0.04 2.02 1.84 2rliA4 GLN 182 HG2 -0.10 0.01 0.05 -0.04 2.40 2.32 2rliA4 GLN 182 HG3 -0.14 0.02 0.11 -0.04 2.39 2.33 2rliA4 GLN 182 HE21 -0.03 0.32 -0.07 -0.04 6.97 7.14 2rliA4 GLN 182 HE22 -0.00 -0.10 -0.03 -0.04 7.69 7.52 2rliA4 ASP 183 H -0.06 0.73 -0.11 -0.55 8.40 8.42 2rliA4 ASP 183 HA -0.07 0.04 0.42 -0.75 4.63 4.27 2rliA4 ASP 183 HB2 -0.05 0.10 -0.09 -0.04 2.71 2.64 2rliA4 ASP 183 HB3 -0.07 -0.03 -0.01 -0.04 2.70 2.54 2rliA4 PHE 184 H 0.01 0.24 -0.49 -0.55 8.34 7.54 2rliA4 PHE 184 HA -0.12 0.04 0.72 -0.75 4.62 4.51 2rliA4 PHE 184 HB2 -0.33 0.26 0.17 -0.04 3.15 3.21 2rliA4 PHE 184 HB3 -0.17 0.01 0.06 -0.04 3.06 2.92 2rliA4 PHE 184 HD2 -0.29 0.04 -0.04 -0.04 7.28 6.95 2rliA4 PHE 184 HE2 -0.15 -0.06 -0.06 -0.04 7.38 7.07 2rliA4 PHE 184 HZ -0.09 0.09 0.07 -0.04 7.32 7.35 2rliA4 HIS 185 H 0.06 0.47 0.06 -0.55 8.41 8.45 2rliA4 HIS 185 HA -0.03 0.15 0.21 -0.75 4.63 4.21 2rliA4 HIS 185 HB2 0.01 0.21 0.20 -0.04 3.26 3.64 2rliA4 HIS 185 HB3 0.01 -0.10 -0.01 -0.04 3.20 3.06 2rliA4 HIS 185 HD2 -0.03 0.06 0.08 -0.04 6.97 7.04 2rliA4 HIS 185 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.70 2rliA4 PRO 186 HA -0.16 0.02 0.35 -0.51 4.44 4.14 2rliA4 PRO 186 HB2 -0.15 0.03 0.04 -0.04 2.28 2.16 2rliA4 PRO 186 HB3 -0.15 0.00 0.15 -0.04 2.02 1.98 2rliA4 PRO 186 HG2 -0.64 0.02 0.07 -0.04 2.03 1.43 2rliA4 PRO 186 HG3 -0.26 0.02 0.08 -0.04 2.03 1.83 2rliA4 PRO 186 HD2 -0.98 0.09 0.22 -0.04 3.68 2.97 2rliA4 PRO 186 HD3 -0.30 0.27 0.19 -0.04 3.65 3.76 2rliA4 ARG 187 H 0.12 0.03 -0.54 -0.55 8.46 7.52 2rliA4 ARG 187 HA 0.09 0.16 0.73 -0.75 4.34 4.56 2rliA4 ARG 187 HB2 0.22 -0.05 -0.02 -0.04 1.90 2.01 2rliA4 ARG 187 HB3 0.30 -0.00 -0.02 -0.04 1.80 2.03 2rliA4 ARG 187 HG2 0.08 0.02 0.06 -0.04 1.67 1.79 2rliA4 ARG 187 HG3 0.09 0.01 0.08 -0.04 1.67 1.80 2rliA4 ARG 187 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.22 2rliA4 ARG 187 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 2rliA4 LEU 188 H 0.03 0.46 -0.07 -0.55 8.37 8.25 2rliA4 LEU 188 HA 0.03 0.08 0.62 -0.75 4.35 4.33 2rliA4 LEU 188 HB2 -0.06 0.27 0.12 -0.04 1.64 1.92 2rliA4 LEU 188 HB3 -0.09 -0.12 0.00 -0.04 1.64 1.39 2rliA4 LEU 188 HG -0.16 0.01 0.08 -0.04 1.64 1.53 2rliA4 LEU 188 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.82 2rliA4 LEU 188 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 2rliA4 LEU 189 H 0.05 0.20 0.15 -0.55 8.37 8.22 2rliA4 LEU 189 HA 0.31 0.09 0.80 -0.75 4.35 4.79 2rliA4 LEU 189 HB2 0.15 0.14 -0.11 -0.04 1.64 1.79 2rliA4 LEU 189 HB3 0.17 -0.04 0.15 -0.04 1.64 1.88 2rliA4 LEU 189 HG 0.23 0.08 0.03 -0.04 1.64 1.95 2rliA4 LEU 189 HD13 0.14 0.01 -0.08 -0.04 0.93 0.97 2rliA4 LEU 189 HD23 0.20 -0.06 -0.08 -0.04 0.89 0.91 2rliA4 GLY 190 H 0.54 0.20 0.18 -0.55 8.43 8.81 2rliA4 GLY 190 HA2 0.22 0.34 0.91 -0.51 4.01 4.98 2rliA4 GLY 190 HA3 0.19 -0.01 0.29 -0.51 4.01 3.97 2rliA4 LEU 191 H 0.13 0.55 0.32 -0.55 8.37 8.82 2rliA4 LEU 191 HA 0.11 0.16 0.71 -0.75 4.35 4.58 2rliA4 LEU 191 HB2 0.11 0.03 -0.18 -0.04 1.64 1.56 2rliA4 LEU 191 HB3 0.14 -0.00 -0.25 -0.04 1.64 1.48 2rliA4 LEU 191 HG 0.04 -0.02 -0.25 -0.04 1.64 1.38 2rliA4 LEU 191 HD13 0.23 -0.00 -0.26 -0.04 0.93 0.86 2rliA4 LEU 191 HD23 0.07 0.05 -0.23 -0.04 0.89 0.73 2rliA4 THR 192 H 0.07 0.61 0.35 -0.55 8.28 8.76 2rliA4 THR 192 HA 0.02 0.13 0.71 -0.75 4.39 4.51 2rliA4 THR 192 HB 0.04 0.05 -0.23 -0.04 4.32 4.14 2rliA4 THR 192 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 2rliA4 GLY 193 H 0.02 0.27 0.22 -0.55 8.43 8.40 2rliA4 GLY 193 HA2 0.04 0.05 0.38 -0.51 4.01 3.97 2rliA4 GLY 193 HA3 0.05 0.16 0.51 -0.51 4.01 4.23 2rliA4 SER 194 H 0.04 0.17 0.17 -0.55 8.46 8.29 2rliA4 SER 194 HA 0.01 0.08 0.51 -0.75 4.49 4.34 2rliA4 SER 194 HB2 0.03 0.01 0.17 -0.04 3.95 4.13 2rliA4 SER 194 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 2rliA4 THR 195 H 0.00 0.20 0.23 -0.55 8.28 8.16 2rliA4 THR 195 HA -0.02 0.10 0.20 -0.75 4.39 3.92 2rliA4 THR 195 HB -0.01 0.05 0.19 -0.04 4.32 4.51 2rliA4 THR 195 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2rliA4 LYS 196 H 0.01 0.08 -0.17 -0.55 8.42 7.78 2rliA4 LYS 196 HA 0.01 0.10 0.46 -0.75 4.32 4.13 2rliA4 LYS 196 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 2rliA4 LYS 196 HB3 0.02 -0.01 0.05 -0.04 1.79 1.80 2rliA4 LYS 196 HG2 0.02 0.01 -0.09 -0.04 1.46 1.36 2rliA4 LYS 196 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2rliA4 LYS 196 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2rliA4 LYS 196 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2rliA4 LYS 196 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2rliA4 LYS 196 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2rliA4 GLN 197 H 0.02 0.33 -0.18 -0.55 8.47 8.10 2rliA4 GLN 197 HA 0.04 0.06 0.47 -0.75 4.36 4.17 2rliA4 GLN 197 HB2 0.05 0.07 0.12 -0.04 2.15 2.36 2rliA4 GLN 197 HB3 0.08 0.01 0.12 -0.04 2.02 2.18 2rliA4 GLN 197 HG2 0.05 -0.09 0.09 -0.04 2.40 2.41 2rliA4 GLN 197 HG3 0.08 0.03 0.10 -0.04 2.39 2.56 2rliA4 GLN 197 HE21 0.07 -0.00 0.03 -0.04 6.97 7.03 2rliA4 GLN 197 HE22 0.08 0.04 0.00 -0.04 7.69 7.77 2rliA4 VAL 198 H 0.01 0.36 -0.16 -0.55 8.24 7.90 2rliA4 VAL 198 HA -0.01 0.02 0.26 -0.75 4.13 3.65 2rliA4 VAL 198 HB -0.05 0.06 0.06 -0.04 2.12 2.14 2rliA4 VAL 198 HG13 -0.07 0.02 -0.05 -0.04 0.97 0.84 2rliA4 VAL 198 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 2rliA4 ALA 199 H -0.04 0.56 -0.17 -0.55 8.40 8.20 2rliA4 ALA 199 HA -0.22 0.05 0.42 -0.75 4.34 3.83 2rliA4 ALA 199 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2rliA4 GLN 200 H 0.03 0.54 -0.03 -0.55 8.47 8.46 2rliA4 GLN 200 HA 0.11 0.05 0.48 -0.75 4.36 4.24 2rliA4 GLN 200 HB2 0.04 0.04 0.16 -0.04 2.15 2.35 2rliA4 GLN 200 HB3 0.06 -0.02 0.05 -0.04 2.02 2.07 2rliA4 GLN 200 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 2rliA4 GLN 200 HG3 0.02 0.09 0.10 -0.04 2.39 2.56 2rliA4 GLN 200 HE21 0.04 0.01 -0.00 -0.04 6.97 6.97 2rliA4 GLN 200 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 2rliA4 ALA 201 H 0.04 0.69 -0.10 -0.55 8.40 8.48 2rliA4 ALA 201 HA 0.05 0.02 0.43 -0.75 4.34 4.08 2rliA4 ALA 201 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 2rliA4 SER 202 H 0.00 0.52 -0.20 -0.55 8.46 8.24 2rliA4 SER 202 HA -0.06 -0.01 0.38 -0.75 4.49 4.05 2rliA4 SER 202 HB2 -0.09 0.14 0.16 -0.04 3.95 4.12 2rliA4 SER 202 HB3 -0.05 -0.04 -0.02 -0.04 3.93 3.79 2rliA4 HIS 203 H 0.20 0.50 -0.12 -0.55 8.41 8.44 2rliA4 HIS 203 HA -0.01 0.07 0.56 -0.75 4.63 4.50 2rliA4 HIS 203 HB2 0.05 0.00 0.11 -0.04 3.26 3.39 2rliA4 HIS 203 HB3 0.03 0.06 0.17 -0.04 3.20 3.42 2rliA4 HIS 203 HD2 -0.11 0.01 0.04 -0.04 6.97 6.86 2rliA4 HIS 203 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 2rliA4 SER 204 H 0.05 0.41 -0.27 -0.55 8.46 8.09 2rliA4 SER 204 HA -0.15 0.04 0.47 -0.75 4.49 4.11 2rliA4 SER 204 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2rliA4 SER 204 HB3 -0.04 0.03 0.10 -0.04 3.93 3.97 2rliA4 TYR 205 H 0.05 0.36 -0.22 -0.55 8.29 7.93 2rliA4 TYR 205 HA -0.08 0.12 0.77 -0.75 4.56 4.62 2rliA4 TYR 205 HB2 -0.14 0.05 0.09 -0.04 3.06 3.02 2rliA4 TYR 205 HB3 -0.18 -0.04 -0.09 -0.04 2.98 2.63 2rliA4 TYR 205 HD2 -0.11 0.02 -0.04 -0.04 7.15 6.97 2rliA4 TYR 205 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.66 2rliA4 ARG 206 H -0.04 0.15 -0.31 -0.55 8.46 7.71 2rliA4 ARG 206 HA -0.14 0.07 0.32 -0.75 4.34 3.84 2rliA4 ARG 206 HB2 -0.12 0.03 -0.21 -0.04 1.90 1.56 2rliA4 ARG 206 HB3 -0.06 0.09 0.27 -0.04 1.80 2.06 2rliA4 ARG 206 HG2 -0.03 -0.07 0.10 -0.04 1.67 1.64 2rliA4 ARG 206 HG3 -0.12 -0.00 0.06 -0.04 1.67 1.56 2rliA4 ARG 206 HD2 -0.06 -0.07 0.01 -0.04 3.22 3.07 2rliA4 ARG 206 HD3 -0.12 0.03 0.00 -0.04 3.22 3.08 2rliA4 VAL 207 H -0.04 0.62 0.16 -0.55 8.24 8.43 2rliA4 VAL 207 HA -0.03 0.05 0.53 -0.75 4.13 3.91 2rliA4 VAL 207 HB -0.14 -0.04 0.01 -0.04 2.12 1.92 2rliA4 VAL 207 HG13 -0.27 0.01 -0.12 -0.04 0.97 0.54 2rliA4 VAL 207 HG23 -0.45 -0.01 -0.09 -0.04 0.95 0.35 2rliA4 TYR 208 H 0.14 0.12 0.13 -0.55 8.29 8.13 2rliA4 TYR 208 HA -0.16 0.13 0.72 -0.75 4.56 4.49 2rliA4 TYR 208 HB2 -0.07 -0.01 0.11 -0.04 3.06 3.05 2rliA4 TYR 208 HB3 -0.07 -0.03 -0.07 -0.04 2.98 2.76 2rliA4 TYR 208 HD2 -0.10 0.01 -0.07 -0.04 7.15 6.95 2rliA4 TYR 208 HE2 -0.09 0.02 -0.03 -0.04 6.85 6.71 2rliA4 TYR 209 H -0.34 0.31 0.14 -0.55 8.29 7.86 2rliA4 TYR 209 HA 0.05 -0.02 0.56 -0.75 4.56 4.39 2rliA4 TYR 209 HB2 0.02 -0.01 0.01 -0.04 3.06 3.04 2rliA4 TYR 209 HB3 -0.00 0.12 -0.09 -0.04 2.98 2.97 2rliA4 TYR 209 HD2 -0.05 -0.01 -0.36 -0.04 7.15 6.69 2rliA4 TYR 209 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 2rliA4 ASN 210 H 0.14 0.23 0.18 -0.55 8.53 8.53 2rliA4 ASN 210 HA 0.06 0.13 0.46 -0.75 4.76 4.66 2rliA4 ASN 210 HB2 0.00 0.06 -0.23 -0.04 2.88 2.67 2rliA4 ASN 210 HB3 0.04 0.01 -0.11 -0.04 2.79 2.69 2rliA4 ASN 210 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 2rliA4 ASN 210 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2rliA4 ALA 211 H 0.06 0.31 0.15 -0.55 8.40 8.37 2rliA4 ALA 211 HA 0.11 -0.05 0.64 -0.75 4.34 4.29 2rliA4 ALA 211 HB3 0.11 0.03 -0.01 -0.04 1.41 1.50 2rliA4 GLY 212 H 0.17 -0.03 0.10 -0.55 8.43 8.12 2rliA4 GLY 212 HA2 0.02 0.11 0.52 -0.51 4.01 4.14 2rliA4 GLY 212 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 2rliA4 PRO 213 HA 0.01 0.10 0.48 -0.51 4.44 4.51 2rliA4 PRO 213 HB2 -0.02 0.07 -0.04 -0.04 2.28 2.25 2rliA4 PRO 213 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2rliA4 PRO 213 HG2 -0.06 0.00 0.03 -0.04 2.03 1.96 2rliA4 PRO 213 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2rliA4 PRO 213 HD2 -0.06 0.05 0.22 -0.04 3.68 3.85 2rliA4 PRO 213 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93 2rliA4 LYS 214 H 0.01 0.21 0.13 -0.55 8.42 8.21 2rliA4 LYS 214 HA -0.02 0.11 0.77 -0.75 4.32 4.42 2rliA4 LYS 214 HB2 0.05 0.09 -0.18 -0.04 1.87 1.78 2rliA4 LYS 214 HB3 0.06 -0.24 -0.27 -0.04 1.79 1.30 2rliA4 LYS 214 HG2 0.18 -0.03 -0.16 -0.04 1.46 1.41 2rliA4 LYS 214 HG3 0.12 0.09 -0.28 -0.04 1.46 1.35 2rliA4 LYS 214 HD2 0.10 0.02 -0.06 -0.04 1.69 1.70 2rliA4 LYS 214 HD3 0.10 -0.10 -0.10 -0.04 1.68 1.53 2rliA4 LYS 214 HE2 0.25 -0.02 0.08 -0.04 2.99 3.25 2rliA4 LYS 214 HE3 0.21 -0.01 -0.00 -0.04 2.99 3.15 2rliA4 ASP 215 H -0.00 0.08 0.05 -0.55 8.40 7.97 2rliA4 ASP 215 HA -0.00 0.18 0.56 -0.75 4.63 4.62 2rliA4 ASP 215 HB2 -0.01 0.06 0.11 -0.04 2.71 2.84 2rliA4 ASP 215 HB3 0.01 -0.19 0.21 -0.04 2.70 2.69 2rliA4 GLU 216 H 0.03 -0.18 0.11 -0.55 8.60 8.01 2rliA4 GLU 216 HA 0.02 0.27 0.74 -0.75 4.29 4.57 2rliA4 GLU 216 HB2 0.02 0.07 0.06 -0.04 2.09 2.20 2rliA4 GLU 216 HB3 0.02 0.08 -0.08 -0.04 1.99 1.97 2rliA4 GLU 216 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 2rliA4 GLU 216 HG3 0.02 0.09 -0.00 -0.04 2.34 2.41 2rliA4 ASP 217 H 0.04 -0.24 0.22 -0.55 8.40 7.87 2rliA4 ASP 217 HA 0.06 0.18 0.28 -0.75 4.63 4.40 2rliA4 ASP 217 HB2 0.04 0.10 -0.11 -0.04 2.71 2.70 2rliA4 ASP 217 HB3 0.05 -0.01 0.01 -0.04 2.70 2.70 2rliA4 GLN 218 H 0.06 -0.09 0.20 -0.55 8.47 8.09 2rliA4 GLN 218 HA 0.08 0.05 0.44 -0.75 4.36 4.18 2rliA4 GLN 218 HB2 0.08 -0.22 -0.20 -0.04 2.15 1.77 2rliA4 GLN 218 HB3 0.27 0.21 -0.03 -0.04 2.02 2.42 2rliA4 GLN 218 HG2 0.10 0.00 -0.01 -0.04 2.40 2.45 2rliA4 GLN 218 HG3 0.03 0.02 0.11 -0.04 2.39 2.51 2rliA4 GLN 218 HE21 -0.74 -0.06 -0.02 -0.04 6.97 6.10 2rliA4 GLN 218 HE22 -0.30 0.55 0.15 -0.04 7.69 8.06 2rliA4 ASP 219 H 0.14 0.65 0.15 -0.55 8.40 8.79 2rliA4 ASP 219 HA 0.07 0.08 0.32 -0.75 4.63 4.35 2rliA4 ASP 219 HB2 0.06 -0.05 -0.09 -0.04 2.71 2.58 2rliA4 ASP 219 HB3 0.07 0.08 -0.02 -0.04 2.70 2.79 2rliA4 TYR 220 H 0.41 0.03 -0.48 -0.55 8.29 7.69 2rliA4 TYR 220 HA 0.04 0.10 0.37 -0.75 4.56 4.31 2rliA4 TYR 220 HB2 0.02 0.01 0.02 -0.04 3.06 3.06 2rliA4 TYR 220 HB3 0.02 0.02 0.04 -0.04 2.98 3.01 2rliA4 TYR 220 HD2 0.01 -0.05 -0.11 -0.04 7.15 6.96 2rliA4 TYR 220 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 2rliA4 ILE 221 H -0.66 0.23 -0.11 -0.55 8.25 7.16 2rliA4 ILE 221 HA 0.02 0.08 0.22 -0.75 4.18 3.74 2rliA4 ILE 221 HB -0.44 -0.13 0.25 -0.04 1.89 1.54 2rliA4 ILE 221 HG12 -0.03 0.14 -0.36 -0.04 1.49 1.19 2rliA4 ILE 221 HG13 -0.32 -0.12 -0.37 -0.04 1.21 0.35 2rliA4 ILE 221 HG23 0.06 0.04 0.22 -0.04 0.93 1.21 2rliA4 ILE 221 HD13 -0.10 0.01 0.01 -0.04 0.88 0.75 2rliA4 VAL 222 H -0.87 0.32 0.19 -0.55 8.24 7.34 2rliA4 VAL 222 HA -0.41 0.08 0.19 -0.75 4.13 3.24 2rliA4 VAL 222 HB -0.25 -0.04 0.11 -0.04 2.12 1.89 2rliA4 VAL 222 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 2rliA4 VAL 222 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 2rliA4 ASP 223 H 0.10 0.12 0.05 -0.55 8.40 8.12 2rliA4 ASP 223 HA -0.02 0.12 0.60 -0.75 4.63 4.58 2rliA4 ASP 223 HB2 0.04 0.07 0.13 -0.04 2.71 2.91 2rliA4 ASP 223 HB3 0.16 0.02 0.06 -0.04 2.70 2.90 2rliA4 HIS 224 H -0.01 0.41 -0.17 -0.55 8.41 8.10 2rliA4 HIS 224 HA -0.00 0.09 0.45 -0.75 4.63 4.41 2rliA4 HIS 224 HB2 0.01 0.06 0.02 -0.04 3.26 3.32 2rliA4 HIS 224 HB3 -0.14 -0.04 -0.03 -0.04 3.20 2.95 2rliA4 HIS 224 HD2 -0.36 0.11 0.10 -0.04 6.97 6.77 2rliA4 HIS 224 HE1 0.09 0.04 0.01 -0.04 7.75 7.84 2rliA4 SER 225 H 0.05 0.12 0.17 -0.55 8.46 8.25 2rliA4 SER 225 HA -0.19 0.04 0.83 -0.75 4.49 4.42 2rliA4 SER 225 HB2 -0.03 0.17 0.01 -0.04 3.95 4.06 2rliA4 SER 225 HB3 -0.04 -0.03 0.10 -0.04 3.93 3.92 2rliA4 ILE 226 H -0.22 0.09 0.17 -0.55 8.25 7.74 2rliA4 ILE 226 HA 0.02 0.31 0.86 -0.75 4.18 4.62 2rliA4 ILE 226 HB -0.14 0.03 0.12 -0.04 1.89 1.86 2rliA4 ILE 226 HG12 -0.01 0.04 -0.23 -0.04 1.49 1.25 2rliA4 ILE 226 HG13 0.12 -0.05 -0.03 -0.04 1.21 1.22 2rliA4 ILE 226 HG23 0.12 -0.02 0.08 -0.04 0.93 1.07 2rliA4 ILE 226 HD13 -0.04 -0.01 0.11 -0.04 0.88 0.90 2rliA4 ALA 227 H -0.23 0.30 0.30 -0.55 8.40 8.22 2rliA4 ALA 227 HA -0.02 0.14 0.64 -0.75 4.34 4.35 2rliA4 ALA 227 HB3 -0.06 0.03 -0.04 -0.04 1.41 1.31 2rliA4 ILE 228 H 0.15 0.27 0.16 -0.55 8.25 8.28 2rliA4 ILE 228 HA 0.12 0.41 0.96 -0.75 4.18 4.92 2rliA4 ILE 228 HB 0.09 0.04 -0.15 -0.04 1.89 1.82 2rliA4 ILE 228 HG12 0.10 -0.01 -0.23 -0.04 1.49 1.31 2rliA4 ILE 228 HG13 0.14 0.16 0.04 -0.04 1.21 1.50 2rliA4 ILE 228 HG23 0.22 -0.05 -0.18 -0.04 0.93 0.88 2rliA4 ILE 228 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.84 2rliA4 TYR 229 H 0.14 0.54 0.35 -0.55 8.29 8.78 2rliA4 TYR 229 HA -0.13 0.17 0.96 -0.75 4.56 4.80 2rliA4 TYR 229 HB2 0.01 0.04 -0.22 -0.04 3.06 2.85 2rliA4 TYR 229 HB3 -0.03 -0.03 -0.05 -0.04 2.98 2.83 2rliA4 TYR 229 HD2 -0.71 -0.03 -0.07 -0.04 7.15 6.31 2rliA4 TYR 229 HE2 -0.01 -0.07 -0.08 -0.04 6.85 6.65 2rliA4 LEU 230 H -0.31 0.60 0.37 -0.55 8.37 8.49 2rliA4 LEU 230 HA -0.28 0.22 0.85 -0.75 4.35 4.38 2rliA4 LEU 230 HB2 0.17 0.00 0.09 -0.04 1.64 1.86 2rliA4 LEU 230 HB3 -0.07 -0.34 0.29 -0.04 1.64 1.47 2rliA4 LEU 230 HG 0.15 -0.04 -0.08 -0.04 1.64 1.63 2rliA4 LEU 230 HD13 -0.04 0.05 -0.37 -0.04 0.93 0.54 2rliA4 LEU 230 HD23 0.10 0.04 -0.18 -0.04 0.89 0.80 2rliA4 LEU 231 H -0.39 0.64 0.34 -0.55 8.37 8.42 2rliA4 LEU 231 HA -0.28 0.19 0.81 -0.75 4.35 4.31 2rliA4 LEU 231 HB2 -0.13 -0.07 -0.04 -0.04 1.64 1.36 2rliA4 LEU 231 HB3 -0.16 0.00 0.09 -0.04 1.64 1.53 2rliA4 LEU 231 HG -0.01 0.12 -0.18 -0.04 1.64 1.52 2rliA4 LEU 231 HD13 0.22 0.02 -0.10 -0.04 0.93 1.02 2rliA4 LEU 231 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.72 2rliA4 ASN 232 H -0.19 0.68 0.20 -0.55 8.53 8.68 2rliA4 ASN 232 HA -0.69 0.12 0.45 -0.75 4.76 3.88 2rliA4 ASN 232 HB2 -0.62 0.05 0.04 -0.04 2.88 2.31 2rliA4 ASN 232 HB3 -0.33 0.12 -0.21 -0.04 2.79 2.33 2rliA4 ASN 232 HD21 -0.34 0.44 -0.04 -0.04 7.03 7.05 2rliA4 ASN 232 HD22 -0.26 -0.11 -0.04 -0.04 7.74 7.29 2rliA4 PRO 233 HA -0.21 0.25 0.41 -0.51 4.44 4.38 2rliA4 PRO 233 HB2 -0.24 0.04 0.05 -0.04 2.28 2.09 2rliA4 PRO 233 HB3 -0.35 0.07 -0.06 -0.04 2.02 1.65 2rliA4 PRO 233 HG2 -0.74 0.03 -0.04 -0.04 2.03 1.24 2rliA4 PRO 233 HG3 -1.78 0.10 0.00 -0.04 2.03 0.31 2rliA4 PRO 233 HD2 -1.21 0.10 0.15 -0.04 3.68 2.67 2rliA4 PRO 233 HD3 -2.41 0.15 0.18 -0.04 3.65 1.53 2rliA4 ASP 234 H -0.26 -0.03 -0.61 -0.55 8.40 6.96 2rliA4 ASP 234 HA -0.07 0.18 0.66 -0.75 4.63 4.65 2rliA4 ASP 234 HB2 -0.10 0.06 -0.04 -0.04 2.71 2.59 2rliA4 ASP 234 HB3 -0.16 -0.05 0.01 -0.04 2.70 2.46 2rliA4 GLY 235 H -0.10 0.33 -0.07 -0.55 8.43 8.04 2rliA4 GLY 235 HA2 0.03 0.09 0.30 -0.51 4.01 3.92 2rliA4 GLY 235 HA3 0.01 0.10 0.66 -0.51 4.01 4.28 2rliA4 LEU 236 H -0.08 -0.06 -0.09 -0.55 8.37 7.59 2rliA4 LEU 236 HA 0.15 0.19 0.72 -0.75 4.35 4.66 2rliA4 LEU 236 HB2 -0.12 -0.03 0.02 -0.04 1.64 1.46 2rliA4 LEU 236 HB3 -0.24 0.02 0.15 -0.04 1.64 1.53 2rliA4 LEU 236 HG 0.14 0.01 0.04 -0.04 1.64 1.79 2rliA4 LEU 236 HD13 0.03 0.04 -0.26 -0.04 0.93 0.70 2rliA4 LEU 236 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2rliA4 PHE 237 H 0.12 0.09 0.14 -0.55 8.34 8.14 2rliA4 PHE 237 HA 0.14 0.26 0.69 -0.75 4.62 4.97 2rliA4 PHE 237 HB2 0.24 -0.04 0.05 -0.04 3.15 3.36 2rliA4 PHE 237 HB3 0.30 0.02 0.08 -0.04 3.06 3.42 2rliA4 PHE 237 HD2 0.13 0.03 -0.10 -0.04 7.28 7.30 2rliA4 PHE 237 HE2 0.08 0.02 -0.01 -0.04 7.38 7.42 2rliA4 PHE 237 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.33 2rliA4 THR 238 H 0.13 0.16 0.20 -0.55 8.28 8.22 2rliA4 THR 238 HA 0.02 0.10 0.26 -0.75 4.39 4.02 2rliA4 THR 238 HB 0.01 -0.08 0.11 -0.04 4.32 4.32 2rliA4 THR 238 HG23 0.18 -0.00 -0.04 -0.04 1.22 1.32 2rliA4 ASP 239 H 0.06 0.19 0.31 -0.55 8.40 8.40 2rliA4 ASP 239 HA 0.20 0.15 0.66 -0.75 4.63 4.88 2rliA4 ASP 239 HB2 -0.01 -0.00 0.19 -0.04 2.71 2.85 2rliA4 ASP 239 HB3 0.12 0.16 -0.16 -0.04 2.70 2.78 2rliA4 TYR 240 H 0.09 0.23 0.24 -0.55 8.29 8.30 2rliA4 TYR 240 HA 0.28 0.15 0.97 -0.75 4.56 5.21 2rliA4 TYR 240 HB2 0.01 -0.01 0.10 -0.04 3.06 3.13 2rliA4 TYR 240 HB3 0.07 0.08 0.19 -0.04 2.98 3.27 2rliA4 TYR 240 HD2 0.10 0.03 0.00 -0.04 7.15 7.24 2rliA4 TYR 240 HE2 -0.09 0.01 -0.08 -0.04 6.85 6.66 2rliA4 TYR 241 H 0.39 0.40 0.24 -0.55 8.29 8.77 2rliA4 TYR 241 HA 0.10 0.23 0.78 -0.75 4.56 4.92 2rliA4 TYR 241 HB2 0.12 -0.00 -0.06 -0.04 3.06 3.08 2rliA4 TYR 241 HB3 0.10 -0.16 0.07 -0.04 2.98 2.95 2rliA4 TYR 241 HD2 0.06 -0.04 -0.20 -0.04 7.15 6.93 2rliA4 TYR 241 HE2 0.02 0.01 -0.14 -0.04 6.85 6.71 2rliA4 GLY 242 H 0.25 0.06 0.10 -0.55 8.43 8.29 2rliA4 GLY 242 HA2 0.12 0.01 0.32 -0.51 4.01 3.95 2rliA4 GLY 242 HA3 0.10 0.18 0.69 -0.51 4.01 4.46 2rliA4 ARG 243 H 0.04 0.14 0.11 -0.55 8.46 8.19 2rliA4 ARG 243 HA 0.01 0.03 0.39 -0.75 4.34 4.02 2rliA4 ARG 243 HB2 0.00 0.00 -0.22 -0.04 1.90 1.65 2rliA4 ARG 243 HB3 0.00 0.12 -0.07 -0.04 1.80 1.81 2rliA4 ARG 243 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.63 2rliA4 ARG 243 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 2rliA4 ARG 243 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.12 2rliA4 ARG 243 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.13 2rliA4 SER 244 H 0.03 0.64 0.03 -0.55 8.46 8.61 2rliA4 SER 244 HA 0.02 0.07 0.43 -0.75 4.49 4.26 2rliA4 SER 244 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 2rliA4 SER 244 HB3 0.01 -0.03 0.18 -0.04 3.93 4.04 2rliA4 ARG 245 H 0.06 0.05 -0.06 -0.55 8.46 7.95 2rliA4 ARG 245 HA 0.06 0.19 0.77 -0.75 4.34 4.61 2rliA4 ARG 245 HB2 0.15 -0.15 0.04 -0.04 1.90 1.90 2rliA4 ARG 245 HB3 0.20 0.01 0.02 -0.04 1.80 1.98 2rliA4 ARG 245 HG2 0.04 0.14 -0.05 -0.04 1.67 1.76 2rliA4 ARG 245 HG3 0.20 -0.16 0.09 -0.04 1.67 1.75 2rliA4 ARG 245 HD2 0.11 -0.01 -0.17 -0.04 3.22 3.11 2rliA4 ARG 245 HD3 -0.01 0.07 -0.07 -0.04 3.22 3.16 2rliA4 SER 246 H 0.08 0.36 0.17 -0.55 8.46 8.52 2rliA4 SER 246 HA 0.05 0.12 0.37 -0.75 4.49 4.27 2rliA4 SER 246 HB2 0.04 0.26 -0.00 -0.04 3.95 4.20 2rliA4 SER 246 HB3 0.03 -0.02 -0.21 -0.04 3.93 3.69 2rliA4 ALA 247 H 0.02 0.22 0.12 -0.55 8.40 8.22 2rliA4 ALA 247 HA 0.02 0.12 0.23 -0.75 4.34 3.95 2rliA4 ALA 247 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 2rliA4 GLU 248 H 0.01 0.13 -0.01 -0.55 8.60 8.19 2rliA4 GLU 248 HA 0.00 0.12 0.48 -0.75 4.29 4.14 2rliA4 GLU 248 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 2rliA4 GLU 248 HB3 0.00 0.07 0.00 -0.04 1.99 2.02 2rliA4 GLU 248 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 2rliA4 GLU 248 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 2rliA4 GLN 249 H 0.03 0.06 -0.33 -0.55 8.47 7.68 2rliA4 GLN 249 HA 0.02 0.10 0.37 -0.75 4.36 4.09 2rliA4 GLN 249 HB2 0.06 -0.27 0.15 -0.04 2.15 2.05 2rliA4 GLN 249 HB3 0.03 0.13 0.14 -0.04 2.02 2.28 2rliA4 GLN 249 HG2 0.02 -0.15 -0.05 -0.04 2.40 2.19 2rliA4 GLN 249 HG3 0.03 0.08 -0.10 -0.04 2.39 2.36 2rliA4 GLN 249 HE21 0.01 0.55 0.16 -0.04 6.97 7.66 2rliA4 GLN 249 HE22 0.01 -0.05 0.04 -0.04 7.69 7.64 2rliA4 ILE 250 H 0.07 0.39 -0.22 -0.55 8.25 7.95 2rliA4 ILE 250 HA 0.28 0.09 0.76 -0.75 4.18 4.56 2rliA4 ILE 250 HB 0.05 0.12 0.13 -0.04 1.89 2.15 2rliA4 ILE 250 HG12 0.24 -0.01 -0.03 -0.04 1.49 1.65 2rliA4 ILE 250 HG13 0.19 -0.12 -0.03 -0.04 1.21 1.21 2rliA4 ILE 250 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 2rliA4 ILE 250 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.70 2rliA4 SER 251 H 0.02 0.53 0.09 -0.55 8.46 8.56 2rliA4 SER 251 HA -0.04 0.07 0.19 -0.75 4.49 3.96 2rliA4 SER 251 HB2 -0.02 0.06 0.11 -0.04 3.95 4.06 2rliA4 SER 251 HB3 -0.02 -0.04 0.15 -0.04 3.93 3.98 2rliA4 ASP 252 H -0.01 0.52 -0.03 -0.55 8.40 8.33 2rliA4 ASP 252 HA -0.05 0.12 0.67 -0.75 4.63 4.62 2rliA4 ASP 252 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 2rliA4 ASP 252 HB3 -0.01 0.03 0.04 -0.04 2.70 2.71 2rliA4 SER 253 H -0.01 0.22 -0.37 -0.55 8.46 7.75 2rliA4 SER 253 HA -0.04 0.01 0.50 -0.75 4.49 4.21 2rliA4 SER 253 HB2 0.06 0.17 0.19 -0.04 3.95 4.32 2rliA4 SER 253 HB3 0.11 -0.00 0.01 -0.04 3.93 4.00 2rliA4 VAL 254 H -0.10 0.58 -0.11 -0.55 8.24 8.06 2rliA4 VAL 254 HA -0.85 -0.02 0.27 -0.75 4.13 2.78 2rliA4 VAL 254 HB -0.13 0.07 0.07 -0.04 2.12 2.09 2rliA4 VAL 254 HG13 -0.19 0.01 -0.07 -0.04 0.97 0.69 2rliA4 VAL 254 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.83 2rliA4 ARG 255 H -0.18 0.36 -0.26 -0.55 8.46 7.82 2rliA4 ARG 255 HA -0.17 0.15 0.58 -0.75 4.34 4.15 2rliA4 ARG 255 HB2 -0.09 0.11 0.15 -0.04 1.90 2.02 2rliA4 ARG 255 HB3 -0.08 0.00 0.20 -0.04 1.80 1.88 2rliA4 ARG 255 HG2 -0.05 -0.07 -0.03 -0.04 1.67 1.48 2rliA4 ARG 255 HG3 -0.07 0.16 0.08 -0.04 1.67 1.80 2rliA4 ARG 255 HD2 -0.05 0.02 -0.00 -0.04 3.22 3.15 2rliA4 ARG 255 HD3 -0.04 -0.08 0.02 -0.04 3.22 3.08 2rliA4 ARG 256 H -0.14 0.60 -0.08 -0.55 8.46 8.30 2rliA4 ARG 256 HA -0.01 -0.03 0.34 -0.75 4.34 3.90 2rliA4 ARG 256 HB2 -0.03 0.13 0.19 -0.04 1.90 2.15 2rliA4 ARG 256 HB3 -0.02 0.04 0.22 -0.04 1.80 2.01 2rliA4 ARG 256 HG2 0.02 -0.03 0.06 -0.04 1.67 1.68 2rliA4 ARG 256 HG3 0.02 -0.04 0.01 -0.04 1.67 1.63 2rliA4 ARG 256 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.18 2rliA4 ARG 256 HD3 0.09 0.04 -0.35 -0.04 3.22 2.95 2rliA4 HIS 257 H -0.19 0.58 -0.02 -0.55 8.41 8.23 2rliA4 HIS 257 HA 0.15 0.03 0.41 -0.75 4.63 4.46 2rliA4 HIS 257 HB2 0.34 -0.02 0.06 -0.04 3.26 3.60 2rliA4 HIS 257 HB3 0.15 -0.04 0.06 -0.04 3.20 3.33 2rliA4 HIS 257 HD2 -0.42 0.05 -0.19 -0.04 6.97 6.37 2rliA4 HIS 257 HE1 0.10 -0.08 -0.15 -0.04 7.75 7.57 2rliA4 MET 258 H -0.06 0.29 -0.40 -0.55 8.47 7.75 2rliA4 MET 258 HA 0.14 0.01 0.63 -0.75 4.52 4.56 2rliA4 MET 258 HB2 -0.50 -0.05 0.10 -0.04 2.15 1.66 2rliA4 MET 258 HB3 -0.18 0.21 0.25 -0.04 2.03 2.26 2rliA4 MET 258 HG2 -0.04 0.15 -0.10 -0.04 2.63 2.59 2rliA4 MET 258 HG3 0.06 -0.14 -0.11 -0.04 2.56 2.33 2rliA4 MET 258 HE3 -0.12 -0.02 -0.14 -0.04 2.10 1.79 2rliA4 ALA 259 H 0.03 0.65 0.07 -0.55 8.40 8.60 2rliA4 ALA 259 HA 0.07 0.02 0.46 -0.75 4.34 4.15 2rliA4 ALA 259 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 2rliA4 ALA 260 H 0.15 0.51 -0.16 -0.55 8.40 8.35 2rliA4 ALA 260 HA 0.11 0.01 0.41 -0.75 4.34 4.12 2rliA4 ALA 260 HB3 0.15 0.01 0.08 -0.04 1.41 1.61 2rliA4 PHE 261 H 0.33 0.31 -0.69 -0.55 8.34 7.74 2rliA4 PHE 261 HA 0.10 0.07 0.76 -0.75 4.62 4.80 2rliA4 PHE 261 HB2 0.31 0.05 -0.01 -0.04 3.15 3.46 2rliA4 PHE 261 HB3 0.37 0.16 0.15 -0.04 3.06 3.70 2rliA4 PHE 261 HD2 0.13 0.05 -0.14 -0.04 7.28 7.28 2rliA4 PHE 261 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 2rliA4 PHE 261 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2rliA4 ARG 262 H 0.28 0.56 0.12 -0.55 8.46 8.86 2rliA4 ARG 262 HA 0.11 0.02 0.41 -0.75 4.34 4.13 2rliA4 ARG 262 HB2 -0.02 0.09 -0.04 -0.04 1.90 1.89 2rliA4 ARG 262 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 2rliA4 ARG 262 HG2 0.05 -0.04 0.07 -0.04 1.67 1.70 2rliA4 ARG 262 HG3 0.06 0.16 -0.10 -0.04 1.67 1.75 2rliA4 ARG 262 HD2 0.01 0.00 -0.10 -0.04 3.22 3.09 2rliA4 ARG 262 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 2rliA4 SER 263 H -0.16 0.61 0.03 -0.55 8.46 8.39 2rliA4 SER 263 HA -0.09 -0.02 0.28 -0.75 4.49 3.91 2rliA4 SER 263 HB2 0.37 0.01 -0.27 -0.04 3.95 4.01 2rliA4 SER 263 HB3 0.14 0.04 0.18 -0.04 3.93 4.25 2rliA4 VAL 264 H -0.01 0.23 0.11 -0.55 8.24 8.01 2rliA4 VAL 264 HA -0.00 0.06 0.70 -0.75 4.13 4.13 2rliA4 VAL 264 HB -0.04 0.02 0.09 -0.04 2.12 2.14 2rliA4 VAL 264 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.72 2rliA4 VAL 264 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.70 2rliA4 LEU 265 H 0.02 0.10 0.00 -0.55 8.37 7.95 2rliA4 LEU 265 HA 0.04 0.18 0.76 -0.75 4.35 4.58 2rliA4 LEU 265 HB2 0.02 -0.10 0.19 -0.04 1.64 1.72 2rliA4 LEU 265 HB3 0.03 0.08 0.09 -0.04 1.64 1.80 2rliA4 LEU 265 HG 0.04 0.00 -0.05 -0.04 1.64 1.60 2rliA4 LEU 265 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 2rliA4 LEU 265 HD23 0.06 0.03 -0.08 -0.04 0.89 0.86 2rliA4 SER 266 H 0.02 0.11 0.04 -0.55 8.46 8.07 2rliA4 SER 266 HA 0.01 0.04 0.09 -0.75 4.49 3.87 2rliA4 SER 266 HB2 0.00 0.06 -0.15 -0.04 3.95 3.82 2rliA4 SER 266 HB3 0.01 0.10 0.30 -0.04 3.93 4.30