============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 17 0.900 8.635 67.217 43.763 -99.200 -91.000 PHE 51 1.000 16.372 60.349 50.597 -99.200 -91.000 TYR 65 0.840 19.782 83.117 48.973 -99.200 -91.000 TYR 70 0.840 19.942 75.247 55.122 -99.200 -91.000 HIS 80 0.900 13.230 61.244 53.712 -99.200 -91.000 PHE 103 1.000 19.859 33.860 42.249 -99.200 -91.000 TYR 113 0.840 20.002 47.523 50.656 -99.200 -91.000 TRP 127 1.040 25.545 45.040 37.215 -99.200 -91.000 TRP6 127 1.020 24.642 44.907 35.043 -99.200 -91.000 PHE 145 1.000 18.623 46.471 37.349 -99.200 -91.000 TYR 161 0.840 23.230 50.413 38.970 -99.200 -91.000 TYR 166 0.840 19.512 48.997 25.036 -99.200 -91.000 TYR 170 0.840 20.368 36.159 22.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5sA1 ASP 114 HA -0.00 0.02 0.23 -0.75 4.63 4.12 2r5sA1 ASP 114 HB2 -0.00 -0.00 0.11 -0.04 2.71 2.77 2r5sA1 ASP 114 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 2r5sA1 GLU 115 H -0.00 0.24 0.11 -0.55 8.60 8.41 2r5sA1 GLU 115 HA 0.00 0.06 0.31 -0.75 4.29 3.90 2r5sA1 GLU 115 HB2 0.00 0.03 0.12 -0.04 2.09 2.21 2r5sA1 GLU 115 HB3 0.00 0.01 0.16 -0.04 1.99 2.12 2r5sA1 GLU 115 HG2 0.00 0.00 -0.36 -0.04 2.34 1.95 2r5sA1 GLU 115 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 2r5sA1 GLN 116 H -0.00 0.13 -0.09 -0.55 8.47 7.96 2r5sA1 GLN 116 HA -0.00 0.14 0.62 -0.75 4.36 4.36 2r5sA1 GLN 116 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 2r5sA1 GLN 116 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.97 2r5sA1 GLN 116 HG2 -0.00 0.05 -0.02 -0.04 2.40 2.38 2r5sA1 GLN 116 HG3 -0.00 -0.02 -0.01 -0.04 2.39 2.32 2r5sA1 GLN 116 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2r5sA1 GLN 116 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2r5sA1 LEU 117 H -0.00 0.13 -0.08 -0.55 8.37 7.88 2r5sA1 LEU 117 HA -0.00 0.04 0.48 -0.75 4.35 4.12 2r5sA1 LEU 117 HB2 -0.00 0.11 0.09 -0.04 1.64 1.80 2r5sA1 LEU 117 HB3 -0.00 0.05 -0.07 -0.04 1.64 1.58 2r5sA1 LEU 117 HG -0.00 -0.05 0.04 -0.04 1.64 1.59 2r5sA1 LEU 117 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.88 2r5sA1 LEU 117 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 2r5sA1 LEU 118 H -0.00 0.63 -0.28 -0.55 8.37 8.17 2r5sA1 LEU 118 HA -0.00 0.01 0.37 -0.75 4.35 3.97 2r5sA1 LEU 118 HB2 0.00 0.17 0.02 -0.04 1.64 1.79 2r5sA1 LEU 118 HB3 0.00 -0.04 -0.05 -0.04 1.64 1.52 2r5sA1 LEU 118 HG -0.00 0.11 -0.04 -0.04 1.64 1.67 2r5sA1 LEU 118 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 2r5sA1 LEU 118 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2r5sA1 LYS 119 H -0.00 0.29 -0.31 -0.55 8.42 7.84 2r5sA1 LYS 119 HA -0.00 0.04 0.70 -0.75 4.32 4.31 2r5sA1 LYS 119 HB2 -0.00 0.04 0.16 -0.04 1.87 2.03 2r5sA1 LYS 119 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 2r5sA1 LYS 119 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 2r5sA1 LYS 119 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 2r5sA1 LYS 119 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2r5sA1 LYS 119 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2r5sA1 LYS 119 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2r5sA1 LYS 119 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2r5sA1 GLN 120 H -0.00 0.58 -0.01 -0.55 8.47 8.48 2r5sA1 GLN 120 HA -0.01 0.02 0.57 -0.75 4.36 4.19 2r5sA1 GLN 120 HB2 -0.01 0.05 0.26 -0.04 2.15 2.41 2r5sA1 GLN 120 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 2r5sA1 GLN 120 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 2r5sA1 GLN 120 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.31 2r5sA1 GLN 120 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.86 2r5sA1 GLN 120 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 2r5sA1 VAL 121 H -0.01 0.66 -0.03 -0.55 8.24 8.32 2r5sA1 VAL 121 HA -0.01 -0.01 0.35 -0.75 4.13 3.70 2r5sA1 VAL 121 HB -0.00 0.11 0.12 -0.04 2.12 2.31 2r5sA1 VAL 121 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 2r5sA1 VAL 121 HG23 -0.00 0.05 -0.03 -0.04 0.95 0.93 2r5sA1 SER 122 H -0.00 0.50 -0.18 -0.55 8.46 8.23 2r5sA1 SER 122 HA 0.00 -0.02 0.39 -0.75 4.49 4.10 2r5sA1 SER 122 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 2r5sA1 SER 122 HB3 -0.00 0.04 0.25 -0.04 3.93 4.18 2r5sA1 GLU 123 H -0.01 0.80 -0.11 -0.55 8.60 8.74 2r5sA1 GLU 123 HA -0.01 -0.02 0.47 -0.75 4.29 3.97 2r5sA1 GLU 123 HB2 -0.01 0.12 0.25 -0.04 2.09 2.41 2r5sA1 GLU 123 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 2r5sA1 GLU 123 HG2 -0.01 0.02 0.10 -0.04 2.34 2.42 2r5sA1 GLU 123 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.20 2r5sA1 LEU 124 H -0.02 0.68 -0.14 -0.55 8.37 8.34 2r5sA1 LEU 124 HA -0.05 0.01 0.41 -0.75 4.35 3.97 2r5sA1 LEU 124 HB2 -0.03 0.22 0.15 -0.04 1.64 1.94 2r5sA1 LEU 124 HB3 -0.05 -0.04 -0.09 -0.04 1.64 1.41 2r5sA1 LEU 124 HG -0.04 -0.11 -0.05 -0.04 1.64 1.41 2r5sA1 LEU 124 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 2r5sA1 LEU 124 HD23 -0.02 0.00 -0.28 -0.04 0.89 0.55 2r5sA1 LEU 125 H -0.03 0.76 -0.03 -0.55 8.37 8.52 2r5sA1 LEU 125 HA -0.12 -0.03 0.49 -0.75 4.35 3.92 2r5sA1 LEU 125 HB2 -0.00 0.12 0.12 -0.04 1.64 1.84 2r5sA1 LEU 125 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 2r5sA1 LEU 125 HG 0.00 0.05 -0.03 -0.04 1.64 1.63 2r5sA1 LEU 125 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2r5sA1 LEU 125 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 2r5sA1 GLN 126 H -0.02 0.56 -0.07 -0.55 8.47 8.39 2r5sA1 GLN 126 HA -0.01 -0.02 0.40 -0.75 4.36 3.98 2r5sA1 GLN 126 HB2 -0.01 0.15 0.21 -0.04 2.15 2.45 2r5sA1 GLN 126 HB3 -0.02 0.10 0.07 -0.04 2.02 2.13 2r5sA1 GLN 126 HG2 0.00 -0.05 0.08 -0.04 2.40 2.39 2r5sA1 GLN 126 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 2r5sA1 GLN 126 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 2r5sA1 GLN 126 HE22 0.00 -0.02 0.08 -0.04 7.69 7.72 2r5sA1 GLN 127 H -0.06 0.21 -0.69 -0.55 8.47 7.38 2r5sA1 GLN 127 HA -0.03 0.11 0.33 -0.75 4.36 4.01 2r5sA1 GLN 127 HB2 -0.06 -0.05 0.00 -0.04 2.15 2.01 2r5sA1 GLN 127 HB3 -0.03 -0.05 0.11 -0.04 2.02 2.01 2r5sA1 GLN 127 HG2 -0.02 -0.09 -0.01 -0.04 2.40 2.24 2r5sA1 GLN 127 HG3 -0.04 0.52 0.26 -0.04 2.39 3.09 2r5sA1 GLN 127 HE21 -0.02 -0.07 -0.09 -0.04 6.97 6.76 2r5sA1 GLN 127 HE22 -0.02 0.01 -0.44 -0.04 7.69 7.19 2r5sA1 GLY 128 H -0.13 0.54 -0.38 -0.55 8.43 7.91 2r5sA1 GLY 128 HA2 -0.39 0.02 0.33 -0.51 4.01 3.46 2r5sA1 GLY 128 HA3 -0.10 0.07 0.56 -0.51 4.01 4.03 2r5sA1 GLU 129 H -0.20 0.64 -0.09 -0.55 8.60 8.40 2r5sA1 GLU 129 HA -0.11 0.19 0.87 -0.75 4.29 4.49 2r5sA1 GLU 129 HB2 -0.08 0.04 0.18 -0.04 2.09 2.19 2r5sA1 GLU 129 HB3 -0.06 -0.20 0.17 -0.04 1.99 1.86 2r5sA1 GLU 129 HG2 -0.07 0.14 -0.21 -0.04 2.34 2.15 2r5sA1 GLU 129 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 2r5sA1 HIS 130 H -0.32 0.45 -0.25 -0.55 8.41 7.75 2r5sA1 HIS 130 HA -0.01 0.03 0.23 -0.75 4.63 4.12 2r5sA1 HIS 130 HB2 -0.02 0.08 0.05 -0.04 3.26 3.33 2r5sA1 HIS 130 HB3 -0.01 -0.03 0.10 -0.04 3.20 3.22 2r5sA1 HIS 130 HD2 0.00 -0.05 -0.10 -0.04 6.97 6.78 2r5sA1 HIS 130 HE1 0.01 0.05 0.07 -0.04 7.75 7.82 2r5sA1 ALA 131 H 0.03 0.14 -0.27 -0.55 8.40 7.74 2r5sA1 ALA 131 HA 0.02 0.10 0.12 -0.75 4.34 3.83 2r5sA1 ALA 131 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2r5sA1 GLN 132 H -0.01 0.10 -0.10 -0.55 8.47 7.91 2r5sA1 GLN 132 HA -0.01 0.06 0.54 -0.75 4.36 4.19 2r5sA1 GLN 132 HB2 -0.03 0.08 0.11 -0.04 2.15 2.27 2r5sA1 GLN 132 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.95 2r5sA1 GLN 132 HG2 -0.01 0.01 0.03 -0.04 2.40 2.39 2r5sA1 GLN 132 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.33 2r5sA1 GLN 132 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 2r5sA1 GLN 132 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 2r5sA1 ALA 133 H -0.02 0.64 -0.16 -0.55 8.40 8.31 2r5sA1 ALA 133 HA -0.01 -0.03 0.40 -0.75 4.34 3.95 2r5sA1 ALA 133 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.35 2r5sA1 LEU 134 H 0.01 0.63 -0.16 -0.55 8.37 8.31 2r5sA1 LEU 134 HA 0.01 0.00 0.48 -0.75 4.35 4.09 2r5sA1 LEU 134 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 2r5sA1 LEU 134 HB3 -0.00 -0.02 -0.09 -0.04 1.64 1.49 2r5sA1 LEU 134 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2r5sA1 LEU 134 HD13 -0.00 -0.02 -0.22 -0.04 0.93 0.66 2r5sA1 LEU 134 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 2r5sA1 ASN 135 H -0.00 0.44 -0.14 -0.55 8.53 8.28 2r5sA1 ASN 135 HA -0.01 0.06 0.63 -0.75 4.76 4.69 2r5sA1 ASN 135 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.96 2r5sA1 ASN 135 HB3 -0.01 0.14 0.21 -0.04 2.79 3.09 2r5sA1 ASN 135 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.87 2r5sA1 ASN 135 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.57 2r5sA1 VAL 136 H -0.01 0.54 -0.10 -0.55 8.24 8.12 2r5sA1 VAL 136 HA -0.01 0.06 0.41 -0.75 4.13 3.84 2r5sA1 VAL 136 HB -0.01 0.07 0.07 -0.04 2.12 2.21 2r5sA1 VAL 136 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 2r5sA1 VAL 136 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.88 2r5sA1 ILE 137 H -0.00 0.51 -0.17 -0.55 8.25 8.03 2r5sA1 ILE 137 HA -0.01 -0.04 0.43 -0.75 4.18 3.80 2r5sA1 ILE 137 HB -0.00 0.15 0.14 -0.04 1.89 2.13 2r5sA1 ILE 137 HG12 0.00 0.52 0.13 -0.04 1.49 2.10 2r5sA1 ILE 137 HG13 0.00 -0.06 -0.05 -0.04 1.21 1.06 2r5sA1 ILE 137 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2r5sA1 ILE 137 HD13 -0.00 -0.05 -0.03 -0.04 0.88 0.76 2r5sA1 GLN 138 H -0.01 0.47 -0.25 -0.55 8.47 8.14 2r5sA1 GLN 138 HA -0.01 0.04 0.35 -0.75 4.36 3.99 2r5sA1 GLN 138 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 2r5sA1 GLN 138 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 2r5sA1 GLN 138 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.30 2r5sA1 GLN 138 HG3 -0.01 0.18 0.23 -0.04 2.39 2.74 2r5sA1 GLN 138 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 2r5sA1 GLN 138 HE22 -0.01 -0.05 0.09 -0.04 7.69 7.67 2r5sA1 THR 139 H -0.01 0.21 -0.81 -0.55 8.28 7.12 2r5sA1 THR 139 HA -0.01 0.15 0.80 -0.75 4.39 4.57 2r5sA1 THR 139 HB -0.01 -0.09 0.11 -0.04 4.32 4.28 2r5sA1 THR 139 HG23 -0.01 0.06 0.02 -0.04 1.22 1.26 2r5sA1 LEU 140 H -0.01 0.39 -0.14 -0.55 8.37 8.06 2r5sA1 LEU 140 HA -0.01 -0.03 0.54 -0.75 4.35 4.10 2r5sA1 LEU 140 HB2 -0.01 0.12 0.01 -0.04 1.64 1.72 2r5sA1 LEU 140 HB3 -0.01 -0.21 0.12 -0.04 1.64 1.50 2r5sA1 LEU 140 HG -0.01 0.20 0.12 -0.04 1.64 1.91 2r5sA1 LEU 140 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2r5sA1 LEU 140 HD23 -0.01 -0.04 -0.07 -0.04 0.89 0.74 2r5sA1 SER 141 H -0.01 0.02 0.16 -0.55 8.46 8.09 2r5sA1 SER 141 HA -0.01 0.16 0.51 -0.75 4.49 4.40 2r5sA1 SER 141 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.91 2r5sA1 SER 141 HB3 -0.00 0.12 0.17 -0.04 3.93 4.18 2r5sA1 ASP 142 H -0.01 0.14 0.17 -0.55 8.40 8.16 2r5sA1 ASP 142 HA -0.01 0.22 0.43 -0.75 4.63 4.52 2r5sA1 ASP 142 HB2 -0.01 -0.10 0.12 -0.04 2.71 2.69 2r5sA1 ASP 142 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.70 2r5sA1 GLU 143 H -0.00 0.08 -0.01 -0.55 8.60 8.12 2r5sA1 GLU 143 HA -0.00 0.11 0.43 -0.75 4.29 4.08 2r5sA1 GLU 143 HB2 -0.00 -0.07 0.04 -0.04 2.09 2.01 2r5sA1 GLU 143 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 2r5sA1 GLU 143 HG2 0.00 0.05 0.03 -0.04 2.34 2.39 2r5sA1 GLU 143 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 2r5sA1 LEU 144 H -0.01 0.04 -0.41 -0.55 8.37 7.44 2r5sA1 LEU 144 HA -0.01 0.02 0.34 -0.75 4.35 3.95 2r5sA1 LEU 144 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.59 2r5sA1 LEU 144 HB3 -0.01 0.07 0.05 -0.04 1.64 1.71 2r5sA1 LEU 144 HG -0.01 0.06 -0.10 -0.04 1.64 1.55 2r5sA1 LEU 144 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 2r5sA1 LEU 144 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2r5sA1 GLN 145 H -0.01 0.66 -0.17 -0.55 8.47 8.39 2r5sA1 GLN 145 HA -0.02 -0.01 0.51 -0.75 4.36 4.08 2r5sA1 GLN 145 HB2 -0.01 0.04 0.16 -0.04 2.15 2.29 2r5sA1 GLN 145 HB3 -0.01 -0.07 -0.00 -0.04 2.02 1.89 2r5sA1 GLN 145 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 2r5sA1 GLN 145 HG3 -0.01 0.15 -0.10 -0.04 2.39 2.39 2r5sA1 GLN 145 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2r5sA1 GLN 145 HE22 -0.01 -0.08 -0.09 -0.04 7.69 7.47 2r5sA1 SER 146 H -0.02 0.40 -0.46 -0.55 8.46 7.83 2r5sA1 SER 146 HA -0.04 0.12 0.40 -0.75 4.49 4.23 2r5sA1 SER 146 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 2r5sA1 SER 146 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 2r5sA1 ARG 147 H -0.04 0.37 -0.32 -0.55 8.46 7.91 2r5sA1 ARG 147 HA -0.06 0.03 0.50 -0.75 4.34 4.06 2r5sA1 ARG 147 HB2 -0.03 0.16 0.23 -0.04 1.90 2.22 2r5sA1 ARG 147 HB3 -0.06 -0.20 0.10 -0.04 1.80 1.60 2r5sA1 ARG 147 HG2 0.01 -0.13 0.10 -0.04 1.67 1.60 2r5sA1 ARG 147 HG3 0.02 0.06 0.09 -0.04 1.67 1.79 2r5sA1 ARG 147 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 2r5sA1 ARG 147 HD3 0.00 0.03 0.05 -0.04 3.22 3.26 2r5sA1 GLY 148 H -0.39 0.13 0.22 -0.55 8.43 7.84 2r5sA1 GLY 148 HA2 -0.41 0.19 0.22 -0.51 4.01 3.51 2r5sA1 GLY 148 HA3 -1.54 0.03 0.36 -0.51 4.01 2.35 2r5sA1 ASP 149 H -0.34 0.05 -0.30 -0.55 8.40 7.26 2r5sA1 ASP 149 HA -0.11 0.10 0.57 -0.75 4.63 4.43 2r5sA1 ASP 149 HB2 0.02 0.02 0.08 -0.04 2.71 2.78 2r5sA1 ASP 149 HB3 0.08 0.01 0.07 -0.04 2.70 2.82 2r5sA1 VAL 150 H -0.12 0.22 -0.22 -0.55 8.24 7.57 2r5sA1 VAL 150 HA -0.03 -0.00 0.33 -0.75 4.13 3.68 2r5sA1 VAL 150 HB -0.05 0.27 0.12 -0.04 2.12 2.42 2r5sA1 VAL 150 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 2r5sA1 VAL 150 HG23 -0.02 -0.05 -0.01 -0.04 0.95 0.82 2r5sA1 LYS 151 H -0.10 0.53 -0.11 -0.55 8.42 8.19 2r5sA1 LYS 151 HA -0.03 0.04 0.48 -0.75 4.32 4.06 2r5sA1 LYS 151 HB2 -0.12 0.05 0.03 -0.04 1.87 1.79 2r5sA1 LYS 151 HB3 -0.03 -0.02 -0.15 -0.04 1.79 1.55 2r5sA1 LYS 151 HG2 -0.03 -0.04 -0.00 -0.04 1.46 1.34 2r5sA1 LYS 151 HG3 -0.07 0.17 -0.06 -0.04 1.46 1.46 2r5sA1 LYS 151 HD2 -0.09 -0.03 -0.08 -0.04 1.69 1.44 2r5sA1 LYS 151 HD3 -0.03 -0.01 -0.14 -0.04 1.68 1.46 2r5sA1 LYS 151 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.84 2r5sA1 LYS 151 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2r5sA1 LEU 152 H -0.06 0.36 -0.31 -0.55 8.37 7.82 2r5sA1 LEU 152 HA 0.05 0.03 0.44 -0.75 4.35 4.11 2r5sA1 LEU 152 HB2 0.01 0.12 0.20 -0.04 1.64 1.92 2r5sA1 LEU 152 HB3 0.05 -0.06 -0.04 -0.04 1.64 1.55 2r5sA1 LEU 152 HG 0.11 -0.16 0.02 -0.04 1.64 1.57 2r5sA1 LEU 152 HD13 0.14 0.01 0.00 -0.04 0.93 1.04 2r5sA1 LEU 152 HD23 0.05 0.13 0.11 -0.04 0.89 1.14 2r5sA1 ALA 153 H 0.00 0.44 -0.04 -0.55 8.40 8.27 2r5sA1 ALA 153 HA 0.03 -0.05 0.41 -0.75 4.34 3.98 2r5sA1 ALA 153 HB3 0.01 0.08 0.07 -0.04 1.41 1.53 2r5sA1 LYS 154 H 0.00 0.64 -0.25 -0.55 8.42 8.26 2r5sA1 LYS 154 HA 0.01 -0.03 0.34 -0.75 4.32 3.90 2r5sA1 LYS 154 HB2 -0.00 0.02 0.05 -0.04 1.87 1.89 2r5sA1 LYS 154 HB3 -0.00 0.11 0.15 -0.04 1.79 2.01 2r5sA1 LYS 154 HG2 0.00 -0.02 -0.16 -0.04 1.46 1.24 2r5sA1 LYS 154 HG3 -0.00 -0.08 0.02 -0.04 1.46 1.36 2r5sA1 LYS 154 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2r5sA1 LYS 154 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.63 2r5sA1 LYS 154 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.83 2r5sA1 LYS 154 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 2r5sA1 ALA 155 H 0.01 0.70 -0.04 -0.55 8.40 8.52 2r5sA1 ALA 155 HA 0.02 -0.05 0.38 -0.75 4.34 3.93 2r5sA1 ALA 155 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2r5sA1 ASP 156 H 0.03 0.66 -0.08 -0.55 8.40 8.45 2r5sA1 ASP 156 HA 0.00 -0.01 0.43 -0.75 4.63 4.30 2r5sA1 ASP 156 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 2r5sA1 ASP 156 HB3 0.05 0.18 0.09 -0.04 2.70 2.99 2r5sA1 CYS 157 H 0.03 0.47 -0.35 -0.55 8.50 8.09 2r5sA1 CYS 157 HA 0.00 -0.01 0.40 -0.75 4.58 4.22 2r5sA1 CYS 157 HB2 0.03 0.17 0.18 -0.04 2.97 3.30 2r5sA1 CYS 157 HB3 0.06 -0.06 -0.01 -0.04 2.97 2.93 2r5sA1 LEU 158 H -0.01 0.60 -0.06 -0.55 8.37 8.36 2r5sA1 LEU 158 HA -0.05 0.00 0.35 -0.75 4.35 3.90 2r5sA1 LEU 158 HB2 -0.00 0.12 0.16 -0.04 1.64 1.88 2r5sA1 LEU 158 HB3 -0.03 0.00 0.05 -0.04 1.64 1.62 2r5sA1 LEU 158 HG -0.01 0.28 0.02 -0.04 1.64 1.89 2r5sA1 LEU 158 HD13 -0.00 -0.04 -0.25 -0.04 0.93 0.60 2r5sA1 LEU 158 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.76 2r5sA1 LEU 159 H -0.01 0.53 -0.17 -0.55 8.37 8.17 2r5sA1 LEU 159 HA 0.07 -0.04 0.25 -0.75 4.35 3.87 2r5sA1 LEU 159 HB2 0.05 0.18 0.15 -0.04 1.64 1.97 2r5sA1 LEU 159 HB3 0.02 0.09 0.02 -0.04 1.64 1.74 2r5sA1 LEU 159 HG 0.29 -0.01 -0.01 -0.04 1.64 1.86 2r5sA1 LEU 159 HD13 0.13 -0.02 -0.02 -0.04 0.93 0.98 2r5sA1 LEU 159 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 2r5sA1 GLU 160 H -0.17 0.46 -0.20 -0.55 8.60 8.15 2r5sA1 GLU 160 HA -0.14 0.07 0.53 -0.75 4.29 3.99 2r5sA1 GLU 160 HB2 -0.81 0.02 0.11 -0.04 2.09 1.37 2r5sA1 GLU 160 HB3 -0.66 -0.03 0.12 -0.04 1.99 1.37 2r5sA1 GLU 160 HG2 -0.33 0.32 0.14 -0.04 2.34 2.42 2r5sA1 GLU 160 HG3 -1.05 -0.08 0.03 -0.04 2.34 1.20 2r5sA1 THR 161 H -0.14 0.28 -0.54 -0.55 8.28 7.33 2r5sA1 THR 161 HA -0.10 0.22 0.90 -0.75 4.39 4.66 2r5sA1 THR 161 HB -0.07 -0.03 0.18 -0.04 4.32 4.36 2r5sA1 THR 161 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 2r5sA1 LYS 162 H -0.26 0.26 -0.30 -0.55 8.42 7.56 2r5sA1 LYS 162 HA -1.06 0.06 0.29 -0.75 4.32 2.86 2r5sA1 LYS 162 HB2 -0.28 0.16 -0.08 -0.04 1.87 1.62 2r5sA1 LYS 162 HB3 -0.50 -0.09 0.17 -0.04 1.79 1.32 2r5sA1 LYS 162 HG2 -0.23 0.10 -0.10 -0.04 1.46 1.19 2r5sA1 LYS 162 HG3 -0.16 0.07 -0.35 -0.04 1.46 0.97 2r5sA1 LYS 162 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.58 2r5sA1 LYS 162 HD3 -0.10 -0.00 -0.03 -0.04 1.68 1.50 2r5sA1 LYS 162 HE2 -0.15 -0.08 -0.04 -0.04 2.99 2.68 2r5sA1 LYS 162 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 2r5sA1 GLN 163 H -0.30 0.68 -0.12 -0.55 8.47 8.19 2r5sA1 GLN 163 HA -0.23 0.10 0.84 -0.75 4.36 4.31 2r5sA1 GLN 163 HB2 -0.10 -0.04 0.20 -0.04 2.15 2.18 2r5sA1 GLN 163 HB3 -0.09 -0.13 0.14 -0.04 2.02 1.90 2r5sA1 GLN 163 HG2 -0.14 0.06 -0.13 -0.04 2.40 2.14 2r5sA1 GLN 163 HG3 -0.14 0.16 -0.19 -0.04 2.39 2.18 2r5sA1 GLN 163 HE21 -0.04 0.00 -0.09 -0.04 6.97 6.80 2r5sA1 GLN 163 HE22 -0.06 0.09 -0.04 -0.04 7.69 7.64 2r5sA1 PHE 164 H -0.29 0.38 -0.06 -0.55 8.34 7.82 2r5sA1 PHE 164 HA -0.04 0.07 0.19 -0.75 4.62 4.09 2r5sA1 PHE 164 HB2 -0.04 0.02 0.09 -0.04 3.15 3.18 2r5sA1 PHE 164 HB3 -0.02 0.03 0.03 -0.04 3.06 3.06 2r5sA1 PHE 164 HD2 -0.07 -0.02 -0.01 -0.04 7.28 7.14 2r5sA1 PHE 164 HE2 -0.29 0.15 -0.06 -0.04 7.38 7.15 2r5sA1 PHE 164 HZ -0.64 0.06 -0.02 -0.04 7.32 6.68 2r5sA1 GLU 165 H 0.06 0.10 -0.04 -0.55 8.60 8.17 2r5sA1 GLU 165 HA 0.05 0.14 0.54 -0.75 4.29 4.27 2r5sA1 GLU 165 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 2r5sA1 GLU 165 HB3 0.01 -0.09 0.09 -0.04 1.99 1.96 2r5sA1 GLU 165 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 2r5sA1 GLU 165 HG3 0.02 0.00 -0.15 -0.04 2.34 2.17 2r5sA1 LEU 166 H -0.00 0.07 -0.09 -0.55 8.37 7.80 2r5sA1 LEU 166 HA 0.00 0.07 0.57 -0.75 4.35 4.24 2r5sA1 LEU 166 HB2 -0.02 0.07 0.08 -0.04 1.64 1.72 2r5sA1 LEU 166 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 2r5sA1 LEU 166 HG -0.02 -0.08 0.05 -0.04 1.64 1.55 2r5sA1 LEU 166 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2r5sA1 LEU 166 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 2r5sA1 ALA 167 H 0.03 0.44 -0.28 -0.55 8.40 8.04 2r5sA1 ALA 167 HA 0.02 0.00 0.36 -0.75 4.34 3.97 2r5sA1 ALA 167 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 2r5sA1 GLN 168 H 0.05 0.51 -0.10 -0.55 8.47 8.38 2r5sA1 GLN 168 HA 0.02 0.01 0.20 -0.75 4.36 3.84 2r5sA1 GLN 168 HB2 0.03 0.03 0.12 -0.04 2.15 2.28 2r5sA1 GLN 168 HB3 0.03 0.05 0.18 -0.04 2.02 2.24 2r5sA1 GLN 168 HG2 0.02 -0.02 -0.18 -0.04 2.40 2.18 2r5sA1 GLN 168 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 2r5sA1 GLN 168 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2r5sA1 GLN 168 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 2r5sA1 GLU 169 H 0.02 0.44 -0.18 -0.55 8.60 8.34 2r5sA1 GLU 169 HA 0.02 0.04 0.49 -0.75 4.29 4.10 2r5sA1 GLU 169 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 2r5sA1 GLU 169 HB3 0.01 0.10 0.18 -0.04 1.99 2.24 2r5sA1 GLU 169 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 2r5sA1 GLU 169 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.28 2r5sA1 LEU 170 H 0.02 0.55 -0.08 -0.55 8.37 8.31 2r5sA1 LEU 170 HA 0.02 0.05 0.61 -0.75 4.35 4.27 2r5sA1 LEU 170 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 2r5sA1 LEU 170 HB3 0.02 0.05 0.11 -0.04 1.64 1.78 2r5sA1 LEU 170 HG 0.02 -0.02 -0.32 -0.04 1.64 1.28 2r5sA1 LEU 170 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 2r5sA1 LEU 170 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2r5sA1 LEU 171 H 0.04 0.78 0.03 -0.55 8.37 8.68 2r5sA1 LEU 171 HA 0.13 -0.03 0.41 -0.75 4.35 4.10 2r5sA1 LEU 171 HB2 0.03 0.10 0.08 -0.04 1.64 1.81 2r5sA1 LEU 171 HB3 0.06 -0.07 0.03 -0.04 1.64 1.62 2r5sA1 LEU 171 HG 0.03 0.08 0.09 -0.04 1.64 1.80 2r5sA1 LEU 171 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.66 2r5sA1 LEU 171 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.86 2r5sA1 ALA 172 H 0.05 0.32 -0.68 -0.55 8.40 7.55 2r5sA1 ALA 172 HA 0.09 0.01 0.41 -0.75 4.34 4.09 2r5sA1 ALA 172 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 2r5sA1 THR 173 H 0.05 0.56 -0.34 -0.55 8.28 8.00 2r5sA1 THR 173 HA 0.02 0.13 0.83 -0.75 4.39 4.62 2r5sA1 THR 173 HB 0.01 -0.10 0.15 -0.04 4.32 4.34 2r5sA1 THR 173 HG23 0.01 0.03 -0.01 -0.04 1.22 1.22 2r5sA1 ILE 174 H 0.06 0.37 -0.23 -0.55 8.25 7.91 2r5sA1 ILE 174 HA -0.02 0.05 0.52 -0.75 4.18 3.98 2r5sA1 ILE 174 HB -0.17 0.00 0.08 -0.04 1.89 1.77 2r5sA1 ILE 174 HG12 0.14 0.14 0.08 -0.04 1.49 1.81 2r5sA1 ILE 174 HG13 0.37 -0.08 0.05 -0.04 1.21 1.51 2r5sA1 ILE 174 HG23 -0.11 0.01 -0.14 -0.04 0.93 0.64 2r5sA1 ILE 174 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 2r5sA1 PRO 175 HA -0.01 0.15 0.38 -0.51 4.44 4.46 2r5sA1 PRO 175 HB2 0.08 -0.16 -0.06 -0.04 2.28 2.10 2r5sA1 PRO 175 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 2r5sA1 PRO 175 HG2 0.16 -0.04 0.08 -0.04 2.03 2.19 2r5sA1 PRO 175 HG3 0.04 0.16 0.10 -0.04 2.03 2.29 2r5sA1 PRO 175 HD2 0.12 -0.06 0.18 -0.04 3.68 3.88 2r5sA1 PRO 175 HD3 -0.01 0.33 0.36 -0.04 3.65 4.29 2r5sA1 LEU 176 H -0.02 0.16 0.15 -0.55 8.37 8.12 2r5sA1 LEU 176 HA -0.09 0.14 0.24 -0.75 4.35 3.89 2r5sA1 LEU 176 HB2 -0.03 0.05 0.17 -0.04 1.64 1.79 2r5sA1 LEU 176 HB3 -0.04 -0.04 0.14 -0.04 1.64 1.66 2r5sA1 LEU 176 HG -0.05 0.00 -0.07 -0.04 1.64 1.49 2r5sA1 LEU 176 HD13 -0.03 0.02 0.05 -0.04 0.93 0.92 2r5sA1 LEU 176 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2r5sA1 GLU 177 H -0.06 0.09 -0.04 -0.55 8.60 8.04 2r5sA1 GLU 177 HA -0.12 0.10 0.40 -0.75 4.29 3.91 2r5sA1 GLU 177 HB2 -0.25 0.03 0.10 -0.04 2.09 1.92 2r5sA1 GLU 177 HB3 -0.12 0.01 0.10 -0.04 1.99 1.94 2r5sA1 GLU 177 HG2 -0.25 0.03 -0.22 -0.04 2.34 1.86 2r5sA1 GLU 177 HG3 -0.28 0.01 -0.06 -0.04 2.34 1.98 2r5sA1 TYR 178 H -0.00 0.38 -0.66 -0.55 8.29 7.45 2r5sA1 TYR 178 HA -0.05 0.17 0.93 -0.75 4.56 4.86 2r5sA1 TYR 178 HB2 -0.09 0.17 0.01 -0.04 3.06 3.12 2r5sA1 TYR 178 HB3 -0.05 -0.04 0.11 -0.04 2.98 2.95 2r5sA1 TYR 178 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.08 2r5sA1 TYR 178 HE2 -0.01 0.03 0.00 -0.04 6.85 6.83 2r5sA1 GLN 179 H -0.12 0.57 -0.06 -0.55 8.47 8.32 2r5sA1 GLN 179 HA -0.59 -0.01 0.52 -0.75 4.36 3.53 2r5sA1 GLN 179 HB2 -0.15 0.14 0.25 -0.04 2.15 2.34 2r5sA1 GLN 179 HB3 -0.14 -0.04 0.14 -0.04 2.02 1.93 2r5sA1 GLN 179 HG2 -1.75 -0.01 -0.05 -0.04 2.40 0.55 2r5sA1 GLN 179 HG3 -0.47 0.14 -0.20 -0.04 2.39 1.82 2r5sA1 GLN 179 HE21 -0.05 -0.06 -0.04 -0.04 6.97 6.79 2r5sA1 GLN 179 HE22 -0.19 0.41 -0.10 -0.04 7.69 7.77 2r5sA1 ASP 180 H 0.07 0.63 0.40 -0.55 8.40 8.95 2r5sA1 ASP 180 HA 0.05 0.13 0.27 -0.75 4.63 4.34 2r5sA1 ASP 180 HB2 0.14 0.53 0.26 -0.04 2.71 3.60 2r5sA1 ASP 180 HB3 0.14 -0.60 -0.11 -0.04 2.70 2.09 2r5sA1 ASN 181 H 0.06 0.20 0.17 -0.55 8.53 8.41 2r5sA1 ASN 181 HA 0.06 0.00 0.49 -0.75 4.76 4.55 2r5sA1 ASN 181 HB2 0.04 0.00 0.19 -0.04 2.88 3.06 2r5sA1 ASN 181 HB3 0.04 0.00 -0.00 -0.04 2.79 2.79 2r5sA1 ASN 181 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 2r5sA1 ASN 181 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 2r5sA1 SER 182 H 0.08 0.10 -0.10 -0.55 8.46 7.99 2r5sA1 SER 182 HA 0.04 0.16 0.39 -0.75 4.49 4.33 2r5sA1 SER 182 HB2 0.05 0.09 0.03 -0.04 3.95 4.08 2r5sA1 SER 182 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 2r5sA1 TYR 183 H 0.20 -0.02 -0.23 -0.55 8.29 7.69 2r5sA1 TYR 183 HA 0.02 0.07 0.34 -0.75 4.56 4.24 2r5sA1 TYR 183 HB2 0.04 0.08 0.17 -0.04 3.06 3.30 2r5sA1 TYR 183 HB3 0.04 0.03 0.16 -0.04 2.98 3.17 2r5sA1 TYR 183 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 2r5sA1 TYR 183 HE2 0.02 0.14 0.01 -0.04 6.85 6.98 2r5sA1 LYS 184 H 0.19 0.68 -0.14 -0.55 8.42 8.59 2r5sA1 LYS 184 HA -0.11 0.02 0.40 -0.75 4.32 3.88 2r5sA1 LYS 184 HB2 0.05 0.01 0.15 -0.04 1.87 2.04 2r5sA1 LYS 184 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.73 2r5sA1 LYS 184 HG2 0.09 -0.02 0.01 -0.04 1.46 1.50 2r5sA1 LYS 184 HG3 0.23 0.07 -0.03 -0.04 1.46 1.69 2r5sA1 LYS 184 HD2 0.05 -0.08 -0.03 -0.04 1.69 1.60 2r5sA1 LYS 184 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.66 2r5sA1 LYS 184 HE2 0.14 0.08 -0.09 -0.04 2.99 3.07 2r5sA1 LYS 184 HE3 0.09 -0.17 -0.32 -0.04 2.99 2.54 2r5sA1 SER 185 H -0.00 0.50 -0.11 -0.55 8.46 8.30 2r5sA1 SER 185 HA -0.04 0.00 0.39 -0.75 4.49 4.09 2r5sA1 SER 185 HB2 0.00 0.10 0.16 -0.04 3.95 4.17 2r5sA1 SER 185 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2r5sA1 LEU 186 H -0.08 0.44 -0.38 -0.55 8.37 7.80 2r5sA1 LEU 186 HA -0.04 0.03 0.48 -0.75 4.35 4.06 2r5sA1 LEU 186 HB2 -0.08 0.15 0.19 -0.04 1.64 1.86 2r5sA1 LEU 186 HB3 -0.09 -0.02 -0.13 -0.04 1.64 1.37 2r5sA1 LEU 186 HG 0.00 -0.02 -0.10 -0.04 1.64 1.48 2r5sA1 LEU 186 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2r5sA1 LEU 186 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 2r5sA1 ILE 187 H -0.30 0.64 0.09 -0.55 8.25 8.13 2r5sA1 ILE 187 HA -0.17 0.03 0.60 -0.75 4.18 3.89 2r5sA1 ILE 187 HB -0.21 0.23 0.22 -0.04 1.89 2.10 2r5sA1 ILE 187 HG12 -0.96 0.13 -0.03 -0.04 1.49 0.59 2r5sA1 ILE 187 HG13 -0.37 -0.03 -0.00 -0.04 1.21 0.76 2r5sA1 ILE 187 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.65 2r5sA1 ILE 187 HD13 -0.38 -0.01 -0.01 -0.04 0.88 0.45 2r5sA1 ALA 188 H -0.10 0.44 -0.28 -0.55 8.40 7.91 2r5sA1 ALA 188 HA -0.08 0.00 0.12 -0.75 4.34 3.63 2r5sA1 ALA 188 HB3 -0.06 0.03 0.08 -0.04 1.41 1.41 2r5sA1 LYS 189 H -0.08 0.44 -0.12 -0.55 8.42 8.10 2r5sA1 LYS 189 HA -0.18 0.02 0.56 -0.75 4.32 3.96 2r5sA1 LYS 189 HB2 -0.02 0.06 0.22 -0.04 1.87 2.09 2r5sA1 LYS 189 HB3 0.02 -0.02 0.01 -0.04 1.79 1.77 2r5sA1 LYS 189 HG2 -0.07 -0.04 0.06 -0.04 1.46 1.37 2r5sA1 LYS 189 HG3 -0.05 0.08 0.09 -0.04 1.46 1.54 2r5sA1 LYS 189 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 2r5sA1 LYS 189 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 2r5sA1 LYS 189 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2r5sA1 LYS 189 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2r5sA1 LEU 190 H -0.07 0.57 -0.21 -0.55 8.37 8.11 2r5sA1 LEU 190 HA -0.09 -0.00 0.40 -0.75 4.35 3.91 2r5sA1 LEU 190 HB2 -0.02 0.06 0.14 -0.04 1.64 1.77 2r5sA1 LEU 190 HB3 -0.06 0.11 0.16 -0.04 1.64 1.81 2r5sA1 LEU 190 HG -0.05 -0.03 -0.08 -0.04 1.64 1.45 2r5sA1 LEU 190 HD13 0.01 -0.00 0.07 -0.04 0.93 0.97 2r5sA1 LEU 190 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2r5sA1 GLU 191 H -0.10 0.53 -0.19 -0.55 8.60 8.30 2r5sA1 GLU 191 HA -0.08 0.01 0.44 -0.75 4.29 3.91 2r5sA1 GLU 191 HB2 -0.06 -0.00 0.07 -0.04 2.09 2.06 2r5sA1 GLU 191 HB3 -0.08 0.08 0.13 -0.04 1.99 2.09 2r5sA1 GLU 191 HG2 -0.05 -0.02 -0.04 -0.04 2.34 2.19 2r5sA1 GLU 191 HG3 -0.06 0.01 -0.27 -0.04 2.34 1.97 2r5sA1 LEU 192 H -0.15 0.62 0.01 -0.55 8.37 8.30 2r5sA1 LEU 192 HA -0.12 -0.01 0.61 -0.75 4.35 4.08 2r5sA1 LEU 192 HB2 -0.29 0.12 0.21 -0.04 1.64 1.65 2r5sA1 LEU 192 HB3 -0.20 -0.04 0.07 -0.04 1.64 1.43 2r5sA1 LEU 192 HG -0.11 0.12 0.13 -0.04 1.64 1.74 2r5sA1 LEU 192 HD13 -0.12 -0.02 0.01 -0.04 0.93 0.76 2r5sA1 LEU 192 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 2r5sA1 HIS 193 H -0.32 0.60 -0.15 -0.55 8.41 8.00 2r5sA1 HIS 193 HA -0.20 0.01 0.32 -0.75 4.63 4.01 2r5sA1 HIS 193 HB2 -0.73 0.05 0.17 -0.04 3.26 2.70 2r5sA1 HIS 193 HB3 -1.13 -0.01 0.02 -0.04 3.20 2.02 2r5sA1 HIS 193 HD2 -0.20 -0.08 -0.17 -0.04 6.97 6.47 2r5sA1 HIS 193 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2r5sA1 GLN 194 H -0.14 0.45 -0.23 -0.55 8.47 8.00 2r5sA1 GLN 194 HA -0.08 0.07 0.37 -0.75 4.36 3.97 2r5sA1 GLN 194 HB2 -0.04 -0.07 0.08 -0.04 2.15 2.09 2r5sA1 GLN 194 HB3 -0.09 -0.05 0.07 -0.04 2.02 1.91 2r5sA1 GLN 194 HG2 -0.09 0.23 0.29 -0.04 2.40 2.79 2r5sA1 GLN 194 HG3 -0.05 -0.05 -0.01 -0.04 2.39 2.25 2r5sA1 GLN 194 HE21 -0.03 -0.04 -0.09 -0.04 6.97 6.76 2r5sA1 GLN 194 HE22 -0.04 -0.02 -0.06 -0.04 7.69 7.52 2r5sA1 GLN 195 H -0.07 0.46 -0.15 -0.55 8.47 8.16 2r5sA1 GLN 195 HA -0.02 0.05 0.66 -0.75 4.36 4.29 2r5sA1 GLN 195 HB2 -0.05 0.08 0.12 -0.04 2.15 2.26 2r5sA1 GLN 195 HB3 -0.03 -0.06 0.08 -0.04 2.02 1.97 2r5sA1 GLN 195 HG2 -0.04 -0.08 0.05 -0.04 2.40 2.29 2r5sA1 GLN 195 HG3 -0.06 0.46 0.16 -0.04 2.39 2.91 2r5sA1 GLN 195 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 2r5sA1 GLN 195 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.59 2r5sA1 ALA 196 H -0.04 0.48 -0.19 -0.55 8.40 8.10 2r5sA1 ALA 196 HA 0.00 -0.02 0.30 -0.75 4.34 3.86 2r5sA1 ALA 196 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2r5sA1 ALA 197 H 0.00 0.22 -0.64 -0.55 8.40 7.44 2r5sA1 ALA 197 HA 0.06 0.05 0.53 -0.75 4.34 4.22 2r5sA1 ALA 197 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 2r5sA1 GLU 198 H 0.01 0.44 -0.27 -0.55 8.60 8.23 2r5sA1 GLU 198 HA 0.04 0.13 0.91 -0.75 4.29 4.62 2r5sA1 GLU 198 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 2r5sA1 GLU 198 HB3 0.02 -0.05 0.20 -0.04 1.99 2.12 2r5sA1 GLU 198 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 2r5sA1 GLU 198 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 2r5sA1 SER 199 H 0.05 0.14 -0.17 -0.55 8.46 7.94 2r5sA1 SER 199 HA 0.02 0.30 0.83 -0.75 4.49 4.88 2r5sA1 SER 199 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 2r5sA1 SER 199 HB3 0.03 0.26 0.06 -0.04 3.93 4.23 2r5sA1 PRO 200 HA 0.01 0.11 0.56 -0.51 4.44 4.61 2r5sA1 PRO 200 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 2r5sA1 PRO 200 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 2r5sA1 PRO 200 HG2 0.01 0.01 0.13 -0.04 2.03 2.13 2r5sA1 PRO 200 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 2r5sA1 PRO 200 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 2r5sA1 PRO 200 HD3 0.01 0.23 0.18 -0.04 3.65 4.02 2r5sA1 GLU 201 H 0.01 0.17 -0.14 -0.55 8.60 8.10 2r5sA1 GLU 201 HA 0.01 0.05 0.26 -0.75 4.29 3.85 2r5sA1 GLU 201 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 2r5sA1 GLU 201 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2r5sA1 GLU 201 HG2 0.00 0.06 -0.02 -0.04 2.34 2.34 2r5sA1 GLU 201 HG3 -0.00 -0.01 -0.12 -0.04 2.34 2.17 2r5sA1 LEU 202 H 0.03 0.08 -0.29 -0.55 8.37 7.64 2r5sA1 LEU 202 HA 0.00 0.02 0.27 -0.75 4.35 3.89 2r5sA1 LEU 202 HB2 0.08 0.04 0.11 -0.04 1.64 1.83 2r5sA1 LEU 202 HB3 0.15 0.03 -0.00 -0.04 1.64 1.77 2r5sA1 LEU 202 HG 0.05 -0.11 0.02 -0.04 1.64 1.57 2r5sA1 LEU 202 HD13 0.11 -0.05 0.01 -0.04 0.93 0.97 2r5sA1 LEU 202 HD23 0.09 0.02 -0.10 -0.04 0.89 0.86 2r5sA1 LYS 203 H 0.04 0.50 -0.17 -0.55 8.42 8.22 2r5sA1 LYS 203 HA 0.04 -0.01 0.42 -0.75 4.32 4.02 2r5sA1 LYS 203 HB2 0.02 0.16 0.18 -0.04 1.87 2.20 2r5sA1 LYS 203 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 2r5sA1 LYS 203 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 2r5sA1 LYS 203 HG3 0.02 -0.05 0.01 -0.04 1.46 1.41 2r5sA1 LYS 203 HD2 0.05 -0.05 0.01 -0.04 1.69 1.65 2r5sA1 LYS 203 HD3 0.03 0.04 -0.04 -0.04 1.68 1.68 2r5sA1 LYS 203 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2r5sA1 LYS 203 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2r5sA1 ARG 204 H 0.01 0.62 -0.06 -0.55 8.46 8.48 2r5sA1 ARG 204 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 2r5sA1 ARG 204 HB2 0.00 -0.04 0.03 -0.04 1.90 1.85 2r5sA1 ARG 204 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 2r5sA1 ARG 204 HG2 0.00 0.07 0.12 -0.04 1.67 1.82 2r5sA1 ARG 204 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 2r5sA1 ARG 204 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.13 2r5sA1 ARG 204 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2r5sA1 LEU 205 H -0.01 0.54 -0.03 -0.55 8.37 8.32 2r5sA1 LEU 205 HA -0.02 -0.01 0.42 -0.75 4.35 3.98 2r5sA1 LEU 205 HB2 -0.05 0.16 0.17 -0.04 1.64 1.88 2r5sA1 LEU 205 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 2r5sA1 LEU 205 HG -0.05 -0.03 -0.01 -0.04 1.64 1.51 2r5sA1 LEU 205 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2r5sA1 LEU 205 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.75 2r5sA1 GLU 206 H -0.01 0.59 -0.19 -0.55 8.60 8.45 2r5sA1 GLU 206 HA 0.00 -0.01 0.43 -0.75 4.29 3.96 2r5sA1 GLU 206 HB2 0.04 0.19 0.22 -0.04 2.09 2.50 2r5sA1 GLU 206 HB3 0.05 -0.04 -0.03 -0.04 1.99 1.92 2r5sA1 GLU 206 HG2 0.13 -0.05 0.01 -0.04 2.34 2.40 2r5sA1 GLU 206 HG3 0.05 -0.02 0.01 -0.04 2.34 2.35 2r5sA1 GLN 207 H 0.01 0.60 0.05 -0.55 8.47 8.58 2r5sA1 GLN 207 HA 0.02 0.02 0.49 -0.75 4.36 4.14 2r5sA1 GLN 207 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 2r5sA1 GLN 207 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2r5sA1 GLN 207 HG2 0.01 0.17 0.00 -0.04 2.40 2.55 2r5sA1 GLN 207 HG3 0.01 -0.06 0.00 -0.04 2.39 2.30 2r5sA1 GLN 207 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2r5sA1 GLN 207 HE22 0.02 -0.01 0.03 -0.04 7.69 7.68 2r5sA1 GLU 208 H 0.00 0.69 -0.07 -0.55 8.60 8.68 2r5sA1 GLU 208 HA -0.00 -0.01 0.51 -0.75 4.29 4.03 2r5sA1 GLU 208 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.09 2r5sA1 GLU 208 HB3 -0.01 0.12 0.18 -0.04 1.99 2.23 2r5sA1 GLU 208 HG2 -0.01 0.02 -0.24 -0.04 2.34 2.07 2r5sA1 GLU 208 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.26 2r5sA1 LEU 209 H -0.00 0.53 -0.20 -0.55 8.37 8.15 2r5sA1 LEU 209 HA 0.00 0.07 0.53 -0.75 4.35 4.20 2r5sA1 LEU 209 HB2 -0.01 0.04 0.02 -0.04 1.64 1.66 2r5sA1 LEU 209 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 2r5sA1 LEU 209 HG 0.03 0.01 -0.17 -0.04 1.64 1.47 2r5sA1 LEU 209 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.82 2r5sA1 LEU 209 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 2r5sA1 ALA 210 H 0.01 0.44 -0.17 -0.55 8.40 8.13 2r5sA1 ALA 210 HA 0.02 0.03 0.45 -0.75 4.34 4.09 2r5sA1 ALA 210 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2r5sA1 ALA 211 H 0.00 0.31 -0.33 -0.55 8.40 7.84 2r5sA1 ALA 211 HA -0.00 0.09 0.60 -0.75 4.34 4.27 2r5sA1 ALA 211 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 2r5sA1 ASN 212 H -0.00 0.21 -0.49 -0.55 8.53 7.69 2r5sA1 ASN 212 HA -0.02 0.12 0.76 -0.75 4.76 4.86 2r5sA1 ASN 212 HB2 -0.01 0.18 0.23 -0.04 2.88 3.23 2r5sA1 ASN 212 HB3 -0.03 -0.23 0.25 -0.04 2.79 2.74 2r5sA1 ASN 212 HD21 -0.01 -0.06 -0.10 -0.04 7.03 6.82 2r5sA1 ASN 212 HD22 -0.01 0.29 -0.09 -0.04 7.74 7.89 2r5sA1 PRO 213 HA 0.02 0.22 0.25 -0.51 4.44 4.41 2r5sA1 PRO 213 HB2 0.01 -0.03 -0.04 -0.04 2.28 2.18 2r5sA1 PRO 213 HB3 0.02 0.08 0.10 -0.04 2.02 2.17 2r5sA1 PRO 213 HG2 -0.02 -0.08 -0.01 -0.04 2.03 1.89 2r5sA1 PRO 213 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 2r5sA1 PRO 213 HD2 -0.02 0.10 -0.20 -0.04 3.68 3.52 2r5sA1 PRO 213 HD3 -0.00 0.36 -0.35 -0.04 3.65 3.62 2r5sA1 ASP 214 H -0.07 0.05 -0.40 -0.55 8.40 7.43 2r5sA1 ASP 214 HA -0.18 0.23 0.73 -0.75 4.63 4.65 2r5sA1 ASP 214 HB2 -0.14 0.00 0.04 -0.04 2.71 2.57 2r5sA1 ASP 214 HB3 -0.32 -0.05 0.05 -0.04 2.70 2.33 2r5sA1 ASN 215 H -0.10 0.31 -0.13 -0.55 8.53 8.06 2r5sA1 ASN 215 HA -0.16 -0.04 0.46 -0.75 4.76 4.27 2r5sA1 ASN 215 HB2 -0.06 0.03 0.16 -0.04 2.88 2.97 2r5sA1 ASN 215 HB3 -0.03 0.21 0.24 -0.04 2.79 3.16 2r5sA1 ASN 215 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 2r5sA1 ASN 215 HD22 -0.03 0.09 0.04 -0.04 7.74 7.80 2r5sA1 PHE 216 H -0.20 0.22 0.37 -0.55 8.34 8.18 2r5sA1 PHE 216 HA -0.01 0.16 0.28 -0.75 4.62 4.30 2r5sA1 PHE 216 HB2 -0.01 -0.06 0.15 -0.04 3.15 3.19 2r5sA1 PHE 216 HB3 -0.01 -0.03 -0.01 -0.04 3.06 2.97 2r5sA1 PHE 216 HD2 -0.02 -0.09 0.01 -0.04 7.28 7.14 2r5sA1 PHE 216 HE2 -0.03 0.01 0.06 -0.04 7.38 7.38 2r5sA1 PHE 216 HZ -0.04 0.02 0.06 -0.04 7.32 7.33 2r5sA1 GLU 217 H 0.08 0.10 -0.10 -0.55 8.60 8.14 2r5sA1 GLU 217 HA 0.07 0.10 0.46 -0.75 4.29 4.16 2r5sA1 GLU 217 HB2 0.05 0.03 0.09 -0.04 2.09 2.21 2r5sA1 GLU 217 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2r5sA1 GLU 217 HG2 0.02 0.01 -0.19 -0.04 2.34 2.14 2r5sA1 GLU 217 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 2r5sA1 LEU 218 H 0.03 0.24 -0.34 -0.55 8.37 7.76 2r5sA1 LEU 218 HA 0.00 0.07 0.57 -0.75 4.35 4.24 2r5sA1 LEU 218 HB2 0.01 0.14 0.10 -0.04 1.64 1.84 2r5sA1 LEU 218 HB3 0.00 0.06 -0.13 -0.04 1.64 1.53 2r5sA1 LEU 218 HG -0.01 -0.06 -0.01 -0.04 1.64 1.53 2r5sA1 LEU 218 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.85 2r5sA1 LEU 218 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 2r5sA1 ALA 219 H 0.07 0.26 -0.30 -0.55 8.40 7.89 2r5sA1 ALA 219 HA 0.01 0.07 0.42 -0.75 4.34 4.08 2r5sA1 ALA 219 HB3 0.10 0.06 0.05 -0.04 1.41 1.58 2r5sA1 CYS 220 H 0.05 0.43 -0.05 -0.55 8.50 8.38 2r5sA1 CYS 220 HA 0.03 0.04 0.38 -0.75 4.58 4.27 2r5sA1 CYS 220 HB2 0.04 0.05 0.11 -0.04 2.97 3.12 2r5sA1 CYS 220 HB3 0.03 0.02 -0.02 -0.04 2.97 2.97 2r5sA1 GLU 221 H 0.01 0.32 -0.39 -0.55 8.60 7.99 2r5sA1 GLU 221 HA -0.01 0.03 0.37 -0.75 4.29 3.93 2r5sA1 GLU 221 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 2r5sA1 GLU 221 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 2r5sA1 GLU 221 HG2 0.00 -0.06 0.03 -0.04 2.34 2.28 2r5sA1 GLU 221 HG3 0.01 0.57 0.24 -0.04 2.34 3.11 2r5sA1 LEU 222 H -0.06 0.76 -0.04 -0.55 8.37 8.48 2r5sA1 LEU 222 HA -0.21 -0.03 0.45 -0.75 4.35 3.81 2r5sA1 LEU 222 HB2 -0.14 0.05 0.09 -0.04 1.64 1.60 2r5sA1 LEU 222 HB3 -0.14 0.10 0.19 -0.04 1.64 1.75 2r5sA1 LEU 222 HG -0.77 -0.02 -0.15 -0.04 1.64 0.67 2r5sA1 LEU 222 HD13 -0.55 -0.03 0.03 -0.04 0.93 0.34 2r5sA1 LEU 222 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.62 2r5sA1 ALA 223 H -0.06 0.72 -0.19 -0.55 8.40 8.32 2r5sA1 ALA 223 HA 0.05 -0.07 0.28 -0.75 4.34 3.85 2r5sA1 ALA 223 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2r5sA1 VAL 224 H -0.01 0.48 -0.15 -0.55 8.24 8.01 2r5sA1 VAL 224 HA 0.01 0.02 0.42 -0.75 4.13 3.84 2r5sA1 VAL 224 HB -0.00 0.08 0.17 -0.04 2.12 2.32 2r5sA1 VAL 224 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 2r5sA1 VAL 224 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 2r5sA1 GLN 225 H -0.04 0.61 -0.15 -0.55 8.47 8.35 2r5sA1 GLN 225 HA 0.02 0.06 0.71 -0.75 4.36 4.39 2r5sA1 GLN 225 HB2 -0.09 0.17 0.19 -0.04 2.15 2.38 2r5sA1 GLN 225 HB3 -0.01 -0.09 0.02 -0.04 2.02 1.90 2r5sA1 GLN 225 HG2 -0.02 0.08 -0.01 -0.04 2.40 2.40 2r5sA1 GLN 225 HG3 -0.02 -0.08 -0.03 -0.04 2.39 2.22 2r5sA1 GLN 225 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 2r5sA1 GLN 225 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2r5sA1 TYR 226 H 0.03 0.70 0.01 -0.55 8.29 8.47 2r5sA1 TYR 226 HA 0.01 0.03 0.40 -0.75 4.56 4.26 2r5sA1 TYR 226 HB2 -0.00 0.13 0.19 -0.04 3.06 3.34 2r5sA1 TYR 226 HB3 -0.01 0.10 0.01 -0.04 2.98 3.05 2r5sA1 TYR 226 HD2 0.01 -0.00 -0.15 -0.04 7.15 6.97 2r5sA1 TYR 226 HE2 0.02 0.02 -0.08 -0.04 6.85 6.76 2r5sA1 ASN 227 H 0.10 0.60 -0.15 -0.55 8.53 8.53 2r5sA1 ASN 227 HA 0.02 -0.10 0.21 -0.75 4.76 4.13 2r5sA1 ASN 227 HB2 0.00 -0.03 0.08 -0.04 2.88 2.88 2r5sA1 ASN 227 HB3 0.02 0.11 0.14 -0.04 2.79 3.02 2r5sA1 ASN 227 HD21 -0.05 0.05 0.01 -0.04 7.03 7.01 2r5sA1 ASN 227 HD22 -0.05 -0.10 0.05 -0.04 7.74 7.59 2r5sA1 GLN 228 H 0.06 0.24 -0.59 -0.55 8.47 7.63 2r5sA1 GLN 228 HA 0.03 0.05 0.32 -0.75 4.36 4.01 2r5sA1 GLN 228 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 2r5sA1 GLN 228 HB3 0.04 -0.06 0.13 -0.04 2.02 2.08 2r5sA1 GLN 228 HG2 0.02 -0.10 0.04 -0.04 2.40 2.32 2r5sA1 GLN 228 HG3 0.02 0.67 0.36 -0.04 2.39 3.41 2r5sA1 GLN 228 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 2r5sA1 GLN 228 HE22 0.01 0.01 0.01 -0.04 7.69 7.69 2r5sA1 VAL 229 H 0.09 0.33 -0.44 -0.55 8.24 7.66 2r5sA1 VAL 229 HA 0.12 0.20 0.88 -0.75 4.13 4.57 2r5sA1 VAL 229 HB 0.10 -0.03 0.06 -0.04 2.12 2.21 2r5sA1 VAL 229 HG13 0.07 0.03 -0.08 -0.04 0.97 0.95 2r5sA1 VAL 229 HG23 0.11 0.02 0.07 -0.04 0.95 1.11 2r5sA1 GLY 230 H 0.05 0.46 -0.17 -0.55 8.43 8.22 2r5sA1 GLY 230 HA2 -0.10 0.06 0.39 -0.51 4.01 3.85 2r5sA1 GLY 230 HA3 0.06 0.07 0.46 -0.51 4.01 4.10 2r5sA1 ARG 231 H 0.05 0.53 -0.22 -0.55 8.46 8.27 2r5sA1 ARG 231 HA -0.07 0.07 0.79 -0.75 4.34 4.38 2r5sA1 ARG 231 HB2 -0.03 0.13 0.20 -0.04 1.90 2.16 2r5sA1 ARG 231 HB3 -0.42 -0.15 0.19 -0.04 1.80 1.37 2r5sA1 ARG 231 HG2 -0.09 -0.08 0.04 -0.04 1.67 1.51 2r5sA1 ARG 231 HG3 0.02 0.12 -0.09 -0.04 1.67 1.68 2r5sA1 ARG 231 HD2 0.01 0.16 0.09 -0.04 3.22 3.43 2r5sA1 ARG 231 HD3 0.06 0.01 0.10 -0.04 3.22 3.35 2r5sA1 ASP 232 H -0.09 0.43 -0.36 -0.55 8.40 7.84 2r5sA1 ASP 232 HA -0.07 0.10 0.13 -0.75 4.63 4.04 2r5sA1 ASP 232 HB2 -0.11 -0.02 0.02 -0.04 2.71 2.56 2r5sA1 ASP 232 HB3 -0.13 0.01 -0.01 -0.04 2.70 2.53 2r5sA1 GLU 233 H -0.09 0.13 -0.05 -0.55 8.60 8.04 2r5sA1 GLU 233 HA -0.13 0.09 0.50 -0.75 4.29 4.00 2r5sA1 GLU 233 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 2r5sA1 GLU 233 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.97 2r5sA1 GLU 233 HG2 0.06 0.02 -0.12 -0.04 2.34 2.27 2r5sA1 GLU 233 HG3 0.11 0.00 0.03 -0.04 2.34 2.44 2r5sA1 GLU 234 H -0.14 0.10 -0.18 -0.55 8.60 7.83 2r5sA1 GLU 234 HA -0.04 0.04 0.45 -0.75 4.29 4.00 2r5sA1 GLU 234 HB2 -0.58 0.13 0.05 -0.04 2.09 1.64 2r5sA1 GLU 234 HB3 -0.41 0.04 -0.09 -0.04 1.99 1.48 2r5sA1 GLU 234 HG2 -0.12 0.03 0.00 -0.04 2.34 2.21 2r5sA1 GLU 234 HG3 -0.14 -0.09 0.01 -0.04 2.34 2.08 2r5sA1 ALA 235 H -0.04 0.58 -0.05 -0.55 8.40 8.34 2r5sA1 ALA 235 HA 0.31 0.01 0.52 -0.75 4.34 4.42 2r5sA1 ALA 235 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 2r5sA1 LEU 236 H -0.18 0.59 -0.14 -0.55 8.37 8.09 2r5sA1 LEU 236 HA -0.07 0.03 0.32 -0.75 4.35 3.88 2r5sA1 LEU 236 HB2 -0.83 0.10 0.12 -0.04 1.64 0.99 2r5sA1 LEU 236 HB3 -0.96 -0.06 0.02 -0.04 1.64 0.60 2r5sA1 LEU 236 HG -0.32 0.01 0.02 -0.04 1.64 1.31 2r5sA1 LEU 236 HD13 -0.31 -0.01 -0.14 -0.04 0.93 0.43 2r5sA1 LEU 236 HD23 -0.86 -0.01 -0.00 -0.04 0.89 -0.02 2r5sA1 GLU 237 H -0.09 0.41 -0.20 -0.55 8.60 8.18 2r5sA1 GLU 237 HA 0.34 0.04 0.50 -0.75 4.29 4.40 2r5sA1 GLU 237 HB2 0.17 -0.01 0.06 -0.04 2.09 2.27 2r5sA1 GLU 237 HB3 0.09 0.02 0.15 -0.04 1.99 2.21 2r5sA1 GLU 237 HG2 0.14 -0.01 -0.07 -0.04 2.34 2.35 2r5sA1 GLU 237 HG3 0.21 -0.00 -0.24 -0.04 2.34 2.27 2r5sA1 LEU 238 H 0.13 0.71 -0.04 -0.55 8.37 8.63 2r5sA1 LEU 238 HA 0.13 0.00 0.38 -0.75 4.35 4.11 2r5sA1 LEU 238 HB2 0.21 0.15 0.19 -0.04 1.64 2.15 2r5sA1 LEU 238 HB3 0.13 0.07 0.13 -0.04 1.64 1.93 2r5sA1 LEU 238 HG 0.09 -0.04 -0.08 -0.04 1.64 1.57 2r5sA1 LEU 238 HD13 0.12 -0.00 0.00 -0.04 0.93 1.01 2r5sA1 LEU 238 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 2r5sA1 LEU 239 H 0.18 0.45 -0.25 -0.55 8.37 8.21 2r5sA1 LEU 239 HA 0.06 -0.01 0.31 -0.75 4.35 3.95 2r5sA1 LEU 239 HB2 0.40 0.11 0.11 -0.04 1.64 2.22 2r5sA1 LEU 239 HB3 0.32 -0.02 -0.05 -0.04 1.64 1.85 2r5sA1 LEU 239 HG 0.12 -0.02 -0.00 -0.04 1.64 1.70 2r5sA1 LEU 239 HD13 0.08 0.01 -0.16 -0.04 0.93 0.82 2r5sA1 LEU 239 HD23 0.15 0.00 -0.17 -0.04 0.89 0.83 2r5sA1 TRP 240 H 0.41 0.50 -0.26 -0.55 7.97 8.07 2r5sA1 TRP 240 HA -0.16 -0.03 0.28 -0.75 4.62 3.96 2r5sA1 TRP 240 HB2 0.44 0.05 0.15 -0.04 3.23 3.82 2r5sA1 TRP 240 HB3 0.23 0.09 0.21 -0.04 3.23 3.72 2r5sA1 TRP 240 HD1 0.12 0.01 -0.13 -0.04 7.22 7.18 2r5sA1 TRP 240 HE1 0.03 0.01 -0.07 -0.04 10.20 10.12 2r5sA1 TRP 240 HE3 -0.17 0.00 0.00 -0.04 7.59 7.38 2r5sA1 TRP 240 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.37 2r5sA1 TRP 240 HZ3 -0.08 0.00 -0.25 -0.04 7.13 6.76 2r5sA1 TRP 240 HH2 -0.02 0.14 -0.20 -0.04 7.19 7.08 2r5sA1 ASN 241 H 0.15 0.58 -0.32 -0.55 8.53 8.39 2r5sA1 ASN 241 HA -0.20 -0.00 0.34 -0.75 4.76 4.14 2r5sA1 ASN 241 HB2 0.08 0.28 0.13 -0.04 2.88 3.33 2r5sA1 ASN 241 HB3 0.02 -0.04 -0.01 -0.04 2.79 2.71 2r5sA1 ASN 241 HD21 0.13 -0.07 -0.05 -0.04 7.03 7.00 2r5sA1 ASN 241 HD22 0.11 0.02 -0.05 -0.04 7.74 7.77 2r5sA1 ILE 242 H -0.13 0.36 -0.38 -0.55 8.25 7.56 2r5sA1 ILE 242 HA -0.18 0.09 0.66 -0.75 4.18 4.00 2r5sA1 ILE 242 HB -0.23 0.16 0.18 -0.04 1.89 1.96 2r5sA1 ILE 242 HG12 -0.01 0.01 0.01 -0.04 1.49 1.45 2r5sA1 ILE 242 HG13 -0.03 0.09 -0.04 -0.04 1.21 1.20 2r5sA1 ILE 242 HG23 -0.80 -0.03 -0.03 -0.04 0.93 0.03 2r5sA1 ILE 242 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.76 2r5sA1 LEU 243 H -0.34 0.56 0.01 -0.55 8.37 8.06 2r5sA1 LEU 243 HA -0.31 0.05 -0.04 -0.75 4.35 3.30 2r5sA1 LEU 243 HB2 -0.49 0.09 0.05 -0.04 1.64 1.25 2r5sA1 LEU 243 HB3 -0.34 -0.04 -0.03 -0.04 1.64 1.19 2r5sA1 LEU 243 HG -0.27 0.15 -0.05 -0.04 1.64 1.43 2r5sA1 LEU 243 HD13 -0.65 0.01 -0.09 -0.04 0.93 0.15 2r5sA1 LEU 243 HD23 -0.18 -0.01 -0.16 -0.04 0.89 0.49 2r5sA1 LYS 244 H -0.78 0.52 -0.19 -0.55 8.42 7.41 2r5sA1 LYS 244 HA -0.48 0.11 0.58 -0.75 4.32 3.77 2r5sA1 LYS 244 HB2 -0.54 -0.02 0.10 -0.04 1.87 1.37 2r5sA1 LYS 244 HB3 -1.76 0.03 0.05 -0.04 1.79 0.07 2r5sA1 LYS 244 HG2 -0.55 0.10 -0.14 -0.04 1.46 0.83 2r5sA1 LYS 244 HG3 -0.30 -0.02 -0.29 -0.04 1.46 0.80 2r5sA1 LYS 244 HD2 -0.12 -0.04 -0.04 -0.04 1.69 1.45 2r5sA1 LYS 244 HD3 -0.95 -0.00 -0.09 -0.04 1.68 0.60 2r5sA1 LYS 244 HE2 -0.16 0.00 -0.05 -0.04 2.99 2.74 2r5sA1 LYS 244 HE3 -0.11 0.00 -0.06 -0.04 2.99 2.79 2r5sA1 VAL 245 H -0.29 0.30 -0.50 -0.55 8.24 7.19 2r5sA1 VAL 245 HA -0.13 0.17 0.90 -0.75 4.13 4.31 2r5sA1 VAL 245 HB -0.11 0.08 0.11 -0.04 2.12 2.15 2r5sA1 VAL 245 HG13 -0.04 -0.03 0.03 -0.04 0.97 0.88 2r5sA1 VAL 245 HG23 -0.11 0.02 0.02 -0.04 0.95 0.84 2r5sA1 ASN 246 H -0.22 0.38 0.01 -0.55 8.53 8.15 2r5sA1 ASN 246 HA -0.10 0.10 0.75 -0.75 4.76 4.75 2r5sA1 ASN 246 HB2 -0.06 0.10 -0.19 -0.04 2.88 2.70 2r5sA1 ASN 246 HB3 -0.20 0.02 0.17 -0.04 2.79 2.74 2r5sA1 ASN 246 HD21 0.05 -0.03 -0.05 -0.04 7.03 6.95 2r5sA1 ASN 246 HD22 0.11 0.08 0.01 -0.04 7.74 7.90 2r5sA1 LEU 247 H -0.13 0.26 0.11 -0.55 8.37 8.07 2r5sA1 LEU 247 HA -0.16 0.09 0.48 -0.75 4.35 4.01 2r5sA1 LEU 247 HB2 -0.07 -0.03 0.14 -0.04 1.64 1.63 2r5sA1 LEU 247 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.49 2r5sA1 LEU 247 HG -0.05 -0.04 0.04 -0.04 1.64 1.55 2r5sA1 LEU 247 HD13 -0.14 0.08 -0.01 -0.04 0.93 0.81 2r5sA1 LEU 247 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 2r5sA1 GLY 248 H -0.08 0.08 -0.37 -0.55 8.43 7.52 2r5sA1 GLY 248 HA2 -0.04 0.16 0.61 -0.51 4.01 4.23 2r5sA1 GLY 248 HA3 -0.03 0.03 0.28 -0.51 4.01 3.77 2r5sA1 ALA 249 H -0.16 0.60 -0.32 -0.55 8.40 7.97 2r5sA1 ALA 249 HA -0.11 -0.01 0.18 -0.75 4.34 3.64 2r5sA1 ALA 249 HB3 -0.65 0.05 0.08 -0.04 1.41 0.84 2r5sA1 GLN 250 H 0.17 0.15 0.17 -0.55 8.47 8.41 2r5sA1 GLN 250 HA 0.14 0.05 0.35 -0.75 4.36 4.14 2r5sA1 GLN 250 HB2 0.24 -0.03 -0.12 -0.04 2.15 2.20 2r5sA1 GLN 250 HB3 0.04 0.04 -0.06 -0.04 2.02 1.99 2r5sA1 GLN 250 HG2 0.10 0.01 -0.10 -0.04 2.40 2.36 2r5sA1 GLN 250 HG3 0.06 0.05 0.15 -0.04 2.39 2.62 2r5sA1 GLN 250 HE21 0.04 0.02 0.03 -0.04 6.97 7.02 2r5sA1 GLN 250 HE22 0.05 0.06 0.03 -0.04 7.69 7.78 2r5sA1 ASP 251 H 0.03 0.17 0.01 -0.55 8.40 8.06 2r5sA1 ASP 251 HA 0.02 0.02 0.34 -0.75 4.63 4.26 2r5sA1 ASP 251 HB2 0.03 -0.09 -0.18 -0.04 2.71 2.42 2r5sA1 ASP 251 HB3 0.02 0.11 0.36 -0.04 2.70 3.15 2r5sA1 GLY 252 H -0.01 0.76 -0.17 -0.55 8.43 8.46 2r5sA1 GLY 252 HA2 -0.02 0.02 0.22 -0.51 4.01 3.72 2r5sA1 GLY 252 HA3 -0.00 0.08 0.48 -0.51 4.01 4.05 2r5sA1 GLU 253 H 0.01 0.36 -0.71 -0.55 8.60 7.71 2r5sA1 GLU 253 HA 0.02 0.09 0.56 -0.75 4.29 4.21 2r5sA1 GLU 253 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2r5sA1 GLU 253 HB3 0.03 0.31 0.16 -0.04 1.99 2.45 2r5sA1 GLU 253 HG2 0.03 -0.06 -0.21 -0.04 2.34 2.07 2r5sA1 GLU 253 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 2r5sA1 VAL 254 H -0.04 0.34 -0.17 -0.55 8.24 7.82 2r5sA1 VAL 254 HA 0.01 0.10 0.64 -0.75 4.13 4.13 2r5sA1 VAL 254 HB -0.16 0.06 0.03 -0.04 2.12 2.00 2r5sA1 VAL 254 HG13 -0.13 0.01 -0.20 -0.04 0.97 0.60 2r5sA1 VAL 254 HG23 -0.17 -0.01 -0.08 -0.04 0.95 0.65 2r5sA1 LYS 255 H -0.05 0.16 -0.11 -0.55 8.42 7.87 2r5sA1 LYS 255 HA -0.01 0.05 0.60 -0.75 4.32 4.21 2r5sA1 LYS 255 HB2 -0.05 0.13 0.18 -0.04 1.87 2.08 2r5sA1 LYS 255 HB3 0.01 0.09 0.05 -0.04 1.79 1.89 2r5sA1 LYS 255 HG2 0.06 -0.03 0.06 -0.04 1.46 1.51 2r5sA1 LYS 255 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.43 2r5sA1 LYS 255 HD2 0.03 0.03 -0.07 -0.04 1.69 1.64 2r5sA1 LYS 255 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 2r5sA1 LYS 255 HE2 -0.02 0.08 0.06 -0.04 2.99 3.07 2r5sA1 LYS 255 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2r5sA1 LYS 256 H 0.04 0.28 -0.38 -0.55 8.42 7.80 2r5sA1 LYS 256 HA 0.07 0.07 0.39 -0.75 4.32 4.09 2r5sA1 LYS 256 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 2r5sA1 LYS 256 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 2r5sA1 LYS 256 HG2 0.04 0.02 -0.23 -0.04 1.46 1.24 2r5sA1 LYS 256 HG3 0.04 -0.02 0.03 -0.04 1.46 1.46 2r5sA1 LYS 256 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 2r5sA1 LYS 256 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2r5sA1 LYS 256 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2r5sA1 LYS 256 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2r5sA1 THR 257 H 0.07 0.30 -0.18 -0.55 8.28 7.92 2r5sA1 THR 257 HA 0.05 0.12 0.61 -0.75 4.39 4.41 2r5sA1 THR 257 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 2r5sA1 THR 257 HG23 0.04 -0.02 0.19 -0.04 1.22 1.39 2r5sA1 PHE 258 H 0.23 0.52 -0.21 -0.55 8.34 8.32 2r5sA1 PHE 258 HA 0.02 -0.05 0.32 -0.75 4.62 4.16 2r5sA1 PHE 258 HB2 0.04 0.04 0.10 -0.04 3.15 3.30 2r5sA1 PHE 258 HB3 0.05 0.27 0.14 -0.04 3.06 3.48 2r5sA1 PHE 258 HD2 0.09 0.01 0.02 -0.04 7.28 7.36 2r5sA1 PHE 258 HE2 0.20 0.11 0.02 -0.04 7.38 7.67 2r5sA1 PHE 258 HZ 0.33 -0.01 0.03 -0.04 7.32 7.62 2r5sA1 ASP 260 HA 0.01 -0.12 0.31 -0.75 4.63 4.08 2r5sA1 ASP 260 HB2 0.01 0.04 0.07 -0.04 2.71 2.80 2r5sA1 ASP 260 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 2r5sA1 ILE 261 H -0.03 0.65 -0.99 -0.55 8.25 7.32 2r5sA1 ILE 261 HA -0.06 -0.01 0.43 -0.75 4.18 3.78 2r5sA1 ILE 261 HB -0.15 0.22 0.17 -0.04 1.89 2.08 2r5sA1 ILE 261 HG12 -0.03 -0.07 -0.10 -0.04 1.49 1.24 2r5sA1 ILE 261 HG13 -0.04 -0.09 0.00 -0.04 1.21 1.05 2r5sA1 ILE 261 HG23 -0.16 -0.05 -0.07 -0.04 0.93 0.62 2r5sA1 ILE 261 HD13 -0.01 0.12 -0.07 -0.04 0.88 0.88 2r5sA1 LEU 262 H -0.13 0.53 0.22 -0.55 8.37 8.44 2r5sA1 LEU 262 HA -0.13 -0.03 0.29 -0.75 4.35 3.72 2r5sA1 LEU 262 HB2 -0.05 0.03 -0.01 -0.04 1.64 1.56 2r5sA1 LEU 262 HB3 -0.05 -0.03 -0.08 -0.04 1.64 1.44 2r5sA1 LEU 262 HG -0.46 0.22 0.06 -0.04 1.64 1.42 2r5sA1 LEU 262 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 2r5sA1 LEU 262 HD23 -0.19 -0.02 0.02 -0.04 0.89 0.66 2r5sA1 SER 263 H -0.03 0.18 -0.21 -0.55 8.46 7.85 2r5sA1 SER 263 HA -0.02 0.01 0.41 -0.75 4.49 4.14 2r5sA1 SER 263 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 2r5sA1 SER 263 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2r5sA1 ALA 264 H -0.03 0.65 -0.12 -0.55 8.40 8.36 2r5sA1 ALA 264 HA -0.02 -0.04 0.42 -0.75 4.34 3.95 2r5sA1 ALA 264 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2r5sA1 LEU 265 H -0.06 0.50 -0.17 -0.55 8.37 8.10 2r5sA1 LEU 265 HA -0.07 0.02 0.45 -0.75 4.35 4.00 2r5sA1 LEU 265 HB2 -0.08 0.16 0.22 -0.04 1.64 1.89 2r5sA1 LEU 265 HB3 -0.07 -0.09 0.01 -0.04 1.64 1.45 2r5sA1 LEU 265 HG -0.10 -0.12 0.06 -0.04 1.64 1.44 2r5sA1 LEU 265 HD13 -0.10 0.03 0.05 -0.04 0.93 0.87 2r5sA1 LEU 265 HD23 -0.12 -0.06 -0.04 -0.04 0.89 0.64 2r5sA1 GLY 266 H -0.04 0.41 -0.04 -0.55 8.43 8.22 2r5sA1 GLY 266 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2r5sA1 GLY 266 HA3 -0.03 0.08 0.82 -0.51 4.01 4.38 2r5sA1 GLN 267 H -0.02 0.11 0.16 -0.55 8.47 8.17 2r5sA1 GLN 267 HA -0.02 0.19 0.46 -0.75 4.36 4.23 2r5sA1 GLN 267 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.14 2r5sA1 GLN 267 HB3 -0.02 0.04 -0.03 -0.04 2.02 1.97 2r5sA1 GLN 267 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.32 2r5sA1 GLN 267 HG3 -0.02 0.01 -0.00 -0.04 2.39 2.34 2r5sA1 GLN 267 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 2r5sA1 GLN 267 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 2r5sA1 GLY 268 H -0.02 0.04 -0.01 -0.55 8.43 7.89 2r5sA1 GLY 268 HA2 -0.02 0.12 0.48 -0.51 4.01 4.09 2r5sA1 GLY 268 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 2r5sA1 ASN 269 H -0.03 0.16 -0.50 -0.55 8.53 7.61 2r5sA1 ASN 269 HA -0.04 0.00 0.21 -0.75 4.76 4.17 2r5sA1 ASN 269 HB2 -0.06 0.20 -0.04 -0.04 2.88 2.94 2r5sA1 ASN 269 HB3 -0.05 0.14 -0.01 -0.04 2.79 2.83 2r5sA1 ASN 269 HD21 -0.11 -0.03 0.01 -0.04 7.03 6.86 2r5sA1 ASN 269 HD22 -0.09 0.29 0.03 -0.04 7.74 7.93 2r5sA1 ALA 270 H -0.04 0.13 0.19 -0.55 8.40 8.13 2r5sA1 ALA 270 HA -0.03 0.19 0.30 -0.75 4.34 4.05 2r5sA1 ALA 270 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2r5sA1 ILE 271 H -0.03 0.04 -0.10 -0.55 8.25 7.61 2r5sA1 ILE 271 HA 0.06 0.12 0.52 -0.75 4.18 4.13 2r5sA1 ILE 271 HB -0.04 -0.00 0.08 -0.04 1.89 1.89 2r5sA1 ILE 271 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 2r5sA1 ILE 271 HG13 -0.02 -0.03 0.04 -0.04 1.21 1.16 2r5sA1 ILE 271 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.71 2r5sA1 ILE 271 HD13 0.06 0.02 0.00 -0.04 0.88 0.92 2r5sA1 ALA 272 H -0.03 0.05 -0.18 -0.55 8.40 7.69 2r5sA1 ALA 272 HA -0.05 0.02 0.38 -0.75 4.34 3.94 2r5sA1 ALA 272 HB3 -0.05 0.06 0.08 -0.04 1.41 1.45 2r5sA1 SER 273 H -0.02 0.68 -0.22 -0.55 8.46 8.35 2r5sA1 SER 273 HA -0.02 0.00 0.35 -0.75 4.49 4.07 2r5sA1 SER 273 HB2 -0.04 0.01 0.03 -0.04 3.95 3.91 2r5sA1 SER 273 HB3 -0.04 -0.06 0.01 -0.04 3.93 3.80 2r5sA1 LYS 274 H -0.03 0.36 -0.33 -0.55 8.42 7.87 2r5sA1 LYS 274 HA -0.14 0.07 0.58 -0.75 4.32 4.08 2r5sA1 LYS 274 HB2 -0.15 -0.02 0.10 -0.04 1.87 1.76 2r5sA1 LYS 274 HB3 -0.11 0.10 0.23 -0.04 1.79 1.98 2r5sA1 LYS 274 HG2 -0.90 0.02 -0.29 -0.04 1.46 0.25 2r5sA1 LYS 274 HG3 -0.43 -0.03 -0.03 -0.04 1.46 0.93 2r5sA1 LYS 274 HD2 -0.20 -0.01 -0.01 -0.04 1.69 1.44 2r5sA1 LYS 274 HD3 -0.14 -0.02 0.02 -0.04 1.68 1.50 2r5sA1 LYS 274 HE2 -0.11 -0.04 -0.03 -0.04 2.99 2.77 2r5sA1 LYS 274 HE3 -1.11 0.01 -0.07 -0.04 2.99 1.78 2r5sA1 TYR 275 H 0.10 0.50 -0.03 -0.55 8.29 8.31 2r5sA1 TYR 275 HA -0.15 0.02 0.66 -0.75 4.56 4.34 2r5sA1 TYR 275 HB2 -0.15 0.10 0.12 -0.04 3.06 3.10 2r5sA1 TYR 275 HB3 0.08 -0.01 0.04 -0.04 2.98 3.04 2r5sA1 TYR 275 HD2 0.01 0.16 0.03 -0.04 7.15 7.31 2r5sA1 TYR 275 HE2 -0.06 -0.03 -0.04 -0.04 6.85 6.67 2r5sA1 ARG 276 H 0.06 0.68 -0.00 -0.55 8.46 8.65 2r5sA1 ARG 276 HA 0.18 0.01 0.50 -0.75 4.34 4.28 2r5sA1 ARG 276 HB2 0.01 0.09 0.08 -0.04 1.90 2.03 2r5sA1 ARG 276 HB3 0.03 -0.03 -0.10 -0.04 1.80 1.66 2r5sA1 ARG 276 HG2 0.06 -0.06 -0.00 -0.04 1.67 1.63 2r5sA1 ARG 276 HG3 0.01 0.20 -0.02 -0.04 1.67 1.82 2r5sA1 ARG 276 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 2r5sA1 ARG 276 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2r5sA1 ARG 277 H -0.03 0.44 -0.29 -0.55 8.46 8.03 2r5sA1 ARG 277 HA 0.03 0.01 0.40 -0.75 4.34 4.03 2r5sA1 ARG 277 HB2 -0.10 0.17 0.18 -0.04 1.90 2.10 2r5sA1 ARG 277 HB3 -0.06 -0.04 -0.07 -0.04 1.80 1.60 2r5sA1 ARG 277 HG2 -0.06 -0.05 0.03 -0.04 1.67 1.55 2r5sA1 ARG 277 HG3 -0.06 0.09 0.07 -0.04 1.67 1.73 2r5sA1 ARG 277 HD2 -0.06 -0.02 0.00 -0.04 3.22 3.10 2r5sA1 ARG 277 HD3 -0.05 -0.04 -0.00 -0.04 3.22 3.08 2r5sA1 GLN 278 H -0.18 0.48 -0.11 -0.55 8.47 8.11 2r5sA1 GLN 278 HA -0.24 0.02 0.49 -0.75 4.36 3.88 2r5sA1 GLN 278 HB2 -0.59 0.01 0.27 -0.04 2.15 1.80 2r5sA1 GLN 278 HB3 -1.86 -0.03 0.03 -0.04 2.02 0.12 2r5sA1 GLN 278 HG2 -0.57 -0.03 0.05 -0.04 2.40 1.80 2r5sA1 GLN 278 HG3 -0.50 0.12 0.08 -0.04 2.39 2.05 2r5sA1 GLN 278 HE21 -1.17 -0.04 -0.04 -0.04 6.97 5.68 2r5sA1 GLN 278 HE22 -2.63 0.02 -0.01 -0.04 7.69 5.03 2r5sA1 LEU 279 H 0.13 0.69 0.01 -0.55 8.37 8.66 2r5sA1 LEU 279 HA 0.47 -0.03 0.29 -0.75 4.35 4.33 2r5sA1 LEU 279 HB2 0.33 -0.04 0.11 -0.04 1.64 2.00 2r5sA1 LEU 279 HB3 0.35 0.12 0.16 -0.04 1.64 2.23 2r5sA1 LEU 279 HG 0.17 0.01 -0.27 -0.04 1.64 1.51 2r5sA1 LEU 279 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 2r5sA1 LEU 279 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.07 2r5sA1 TYR 280 H 0.25 0.62 -0.25 -0.55 8.29 8.35 2r5sA1 TYR 280 HA 0.08 -0.06 0.32 -0.75 4.56 4.15 2r5sA1 TYR 280 HB2 0.05 0.05 0.11 -0.04 3.06 3.23 2r5sA1 TYR 280 HB3 0.03 0.10 0.10 -0.04 2.98 3.17 2r5sA1 TYR 280 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 2r5sA1 TYR 280 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.78 2r5sA1 SER 281 H 0.17 0.57 -0.31 -0.55 8.46 8.35 2r5sA1 SER 281 HA 0.09 -0.01 0.34 -0.75 4.49 4.15 2r5sA1 SER 281 HB2 0.08 -0.11 0.12 -0.04 3.95 4.00 2r5sA1 SER 281 HB3 0.10 -0.01 0.13 -0.04 3.93 4.11 2r5sA1 ILE 282 H 0.12 0.31 -0.37 -0.55 8.25 7.76 2r5sA1 ILE 282 HA 0.03 0.15 0.81 -0.75 4.18 4.41 2r5sA1 ILE 282 HB -0.00 -0.06 0.09 -0.04 1.89 1.87 2r5sA1 ILE 282 HG12 0.43 0.08 -0.06 -0.04 1.49 1.91 2r5sA1 ILE 282 HG13 0.09 0.11 -0.11 -0.04 1.21 1.26 2r5sA1 ILE 282 HG23 0.20 0.00 -0.11 -0.04 0.93 0.98 2r5sA1 ILE 282 HD13 -0.23 -0.04 -0.13 -0.04 0.88 0.44 2r5sA1 LEU 283 H -0.02 0.30 -0.06 -0.55 8.37 8.04 2r5sA1 LEU 283 HA -0.00 -0.08 0.56 -0.75 4.35 4.07 2r5sA1 LEU 283 HB2 -0.19 0.27 0.20 -0.04 1.64 1.89 2r5sA1 LEU 283 HB3 -0.10 -0.02 -0.02 -0.04 1.64 1.46 2r5sA1 LEU 283 HG -0.01 -0.07 0.03 -0.04 1.64 1.55 2r5sA1 LEU 283 HD13 0.03 0.04 -0.00 -0.04 0.93 0.95 2r5sA1 LEU 283 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2r5sA1 TYR 284 H 0.11 0.01 0.08 -0.55 8.29 7.94 2r5sA1 TYR 284 HA -0.04 0.00 0.03 -0.75 4.56 3.79 2r5sA1 TYR 284 HB2 -0.04 0.00 0.10 -0.04 3.06 3.09 2r5sA1 TYR 284 HB3 -0.04 -0.02 0.08 -0.04 2.98 2.96 2r5sA1 TYR 284 HD2 -0.03 0.02 0.04 -0.04 7.15 7.15 2r5sA1 TYR 284 HE2 -0.02 -0.01 0.02 -0.04 6.85 6.80