============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 110.366 -10.895 -0.440 -99.200 -91.000 TYR 5 0.840 115.797 -9.021 2.198 -99.200 -91.000 PHE 15 1.000 108.467 -8.740 8.802 -99.200 -91.000 TYR 19 0.840 96.154 -8.474 6.304 -99.200 -91.000 HIS 23 0.900 97.444 -9.739 1.625 -99.200 -91.000 PHE 24 1.000 97.158 -6.312 1.529 -99.200 -91.000 HIS 39 0.900 98.800 -1.339 7.307 -99.200 -91.000 TYR 51 0.840 88.460 8.055 0.903 -99.200 -91.000 PHE 67 1.000 93.201 -6.784 -7.026 -99.200 -91.000 HIS 74 0.900 78.165 -4.434 4.448 -99.200 -91.000 HIS 75 0.900 71.316 -6.840 1.821 -99.200 -91.000 TRP 78 1.040 78.503 -13.469 -1.235 -99.200 -91.000 TRP6 78 1.020 76.172 -12.921 -1.333 -99.200 -91.000 TYR 84 0.840 91.611 -1.412 -5.324 -99.200 -91.000 TRP 97 1.040 87.112 14.133 -4.898 -99.200 -91.000 TRP6 97 1.020 85.571 15.225 -6.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpaA1 MET 98 HA 0.01 -0.03 0.20 -0.75 4.52 3.95 1xpaA1 MET 98 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 1xpaA1 MET 98 HB3 -0.05 -0.02 -0.06 -0.04 2.03 1.86 1xpaA1 MET 98 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 1xpaA1 MET 98 HG3 -0.00 0.01 0.05 -0.04 2.56 2.57 1xpaA1 MET 98 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1xpaA1 GLU 99 H -0.21 0.23 0.14 -0.55 8.60 8.21 1xpaA1 GLU 99 HA 0.03 0.17 0.85 -0.75 4.29 4.59 1xpaA1 GLU 99 HB2 -0.06 -0.03 -0.03 -0.04 2.09 1.93 1xpaA1 GLU 99 HB3 -0.03 -0.05 -0.08 -0.04 1.99 1.80 1xpaA1 GLU 99 HG2 0.02 0.05 0.10 -0.04 2.34 2.47 1xpaA1 GLU 99 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.12 1xpaA1 PHE 100 H 0.12 0.20 0.12 -0.55 8.34 8.23 1xpaA1 PHE 100 HA -0.00 0.12 0.90 -0.75 4.62 4.89 1xpaA1 PHE 100 HB2 -0.08 -0.01 0.13 -0.04 3.15 3.15 1xpaA1 PHE 100 HB3 -0.22 0.02 0.15 -0.04 3.06 2.97 1xpaA1 PHE 100 HD2 -0.25 -0.09 -0.14 -0.04 7.28 6.76 1xpaA1 PHE 100 HE2 -0.07 0.00 -0.07 -0.04 7.38 7.20 1xpaA1 PHE 100 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.22 1xpaA1 ASP 101 H 0.28 0.19 0.10 -0.55 8.40 8.42 1xpaA1 ASP 101 HA 0.07 0.17 0.75 -0.75 4.63 4.87 1xpaA1 ASP 101 HB2 0.09 -0.03 -0.15 -0.04 2.71 2.58 1xpaA1 ASP 101 HB3 0.11 0.03 0.06 -0.04 2.70 2.85 1xpaA1 TYR 102 H -0.14 0.07 0.05 -0.55 8.29 7.72 1xpaA1 TYR 102 HA -0.07 0.14 0.55 -0.75 4.56 4.42 1xpaA1 TYR 102 HB2 -0.04 0.00 0.17 -0.04 3.06 3.16 1xpaA1 TYR 102 HB3 -0.03 0.09 -0.14 -0.04 2.98 2.86 1xpaA1 TYR 102 HD2 -0.02 -0.14 -0.03 -0.04 7.15 6.92 1xpaA1 TYR 102 HE2 -0.07 0.05 0.02 -0.04 6.85 6.81 1xpaA1 VAL 103 H -0.41 0.51 0.10 -0.55 8.24 7.89 1xpaA1 VAL 103 HA -0.46 0.10 0.55 -0.75 4.13 3.57 1xpaA1 VAL 103 HB -1.37 -0.09 -0.17 -0.04 2.12 0.44 1xpaA1 VAL 103 HG13 -0.35 -0.01 -0.21 -0.04 0.97 0.36 1xpaA1 VAL 103 HG23 -0.35 0.04 0.04 -0.04 0.95 0.64 1xpaA1 ILE 104 H -0.20 0.26 0.17 -0.55 8.25 7.93 1xpaA1 ILE 104 HA -0.07 0.29 0.56 -0.75 4.18 4.20 1xpaA1 ILE 104 HB 0.00 0.01 -0.04 -0.04 1.89 1.82 1xpaA1 ILE 104 HG12 -0.02 0.12 0.08 -0.04 1.49 1.63 1xpaA1 ILE 104 HG13 0.03 0.01 -0.06 -0.04 1.21 1.15 1xpaA1 ILE 104 HG23 0.05 -0.05 -0.28 -0.04 0.93 0.60 1xpaA1 ILE 104 HD13 -0.05 -0.05 -0.53 -0.04 0.88 0.21 1xpaA1 CYS 105 H 0.30 0.35 0.15 -0.55 8.50 8.75 1xpaA1 CYS 105 HA 0.22 0.29 0.36 -0.75 4.58 4.69 1xpaA1 CYS 105 HB2 0.23 0.12 0.19 -0.04 2.97 3.47 1xpaA1 CYS 105 HB3 0.14 -0.34 0.32 -0.04 2.97 3.05 1xpaA1 GLU 106 H 0.09 0.44 0.35 -0.55 8.60 8.94 1xpaA1 GLU 106 HA 0.05 0.20 0.56 -0.75 4.29 4.34 1xpaA1 GLU 106 HB2 0.06 -0.06 0.11 -0.04 2.09 2.16 1xpaA1 GLU 106 HB3 0.04 0.02 0.19 -0.04 1.99 2.21 1xpaA1 GLU 106 HG2 0.04 0.05 -0.02 -0.04 2.34 2.36 1xpaA1 GLU 106 HG3 0.05 0.15 0.15 -0.04 2.34 2.65 1xpaA1 GLU 107 H 0.07 -0.28 -0.67 -0.55 8.60 7.17 1xpaA1 GLU 107 HA 0.04 0.31 0.87 -0.75 4.29 4.76 1xpaA1 GLU 107 HB2 0.05 -0.25 0.06 -0.04 2.09 1.91 1xpaA1 GLU 107 HB3 0.04 0.08 -0.05 -0.04 1.99 2.03 1xpaA1 GLU 107 HG2 0.06 0.20 -0.24 -0.04 2.34 2.31 1xpaA1 GLU 107 HG3 0.08 -0.09 -0.14 -0.04 2.34 2.15 1xpaA1 CYS 108 H 0.05 -0.21 0.09 -0.55 8.50 7.87 1xpaA1 CYS 108 HA 0.03 0.31 0.80 -0.75 4.58 4.97 1xpaA1 CYS 108 HB2 0.02 0.11 0.02 -0.04 2.97 3.09 1xpaA1 CYS 108 HB3 0.02 0.00 -0.01 -0.04 2.97 2.94 1xpaA1 GLY 109 H 0.07 -0.22 0.07 -0.55 8.43 7.81 1xpaA1 GLY 109 HA2 0.07 0.24 0.29 -0.51 4.01 4.10 1xpaA1 GLY 109 HA3 0.05 0.18 0.55 -0.51 4.01 4.28 1xpaA1 LYS 110 H 0.13 -0.18 0.08 -0.55 8.42 7.89 1xpaA1 LYS 110 HA 0.10 0.24 0.74 -0.75 4.32 4.64 1xpaA1 LYS 110 HB2 0.10 -0.21 0.09 -0.04 1.87 1.81 1xpaA1 LYS 110 HB3 0.13 0.13 -0.07 -0.04 1.79 1.94 1xpaA1 LYS 110 HG2 0.05 0.05 -0.27 -0.04 1.46 1.24 1xpaA1 LYS 110 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.34 1xpaA1 LYS 110 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 1xpaA1 LYS 110 HD3 0.06 0.04 0.05 -0.04 1.68 1.79 1xpaA1 LYS 110 HE2 0.03 0.09 -0.07 -0.04 2.99 3.00 1xpaA1 LYS 110 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1xpaA1 GLU 111 H 0.11 0.17 0.13 -0.55 8.60 8.46 1xpaA1 GLU 111 HA -0.04 0.14 0.39 -0.75 4.29 4.02 1xpaA1 GLU 111 HB2 0.06 -0.01 0.05 -0.04 2.09 2.15 1xpaA1 GLU 111 HB3 0.02 0.05 -0.07 -0.04 1.99 1.94 1xpaA1 GLU 111 HG2 0.04 0.05 -0.05 -0.04 2.34 2.33 1xpaA1 GLU 111 HG3 0.05 -0.05 -0.12 -0.04 2.34 2.18 1xpaA1 PHE 112 H -0.50 0.41 0.04 -0.55 8.34 7.75 1xpaA1 PHE 112 HA 0.01 0.14 0.49 -0.75 4.62 4.51 1xpaA1 PHE 112 HB2 -0.02 -0.14 0.14 -0.04 3.15 3.09 1xpaA1 PHE 112 HB3 -0.01 0.08 -0.20 -0.04 3.06 2.89 1xpaA1 PHE 112 HD2 -0.04 -0.01 -0.43 -0.04 7.28 6.75 1xpaA1 PHE 112 HE2 -0.07 -0.19 -0.26 -0.04 7.38 6.83 1xpaA1 PHE 112 HZ -0.06 -0.14 -0.62 -0.04 7.32 6.46 1xpaA1 MET 113 H 0.25 0.11 0.16 -0.55 8.47 8.43 1xpaA1 MET 113 HA 0.02 0.17 0.61 -0.75 4.52 4.56 1xpaA1 MET 113 HB2 0.10 -0.11 0.21 -0.04 2.15 2.31 1xpaA1 MET 113 HB3 0.09 0.04 0.14 -0.04 2.03 2.26 1xpaA1 MET 113 HG2 0.07 0.09 0.18 -0.04 2.63 2.92 1xpaA1 MET 113 HG3 0.08 -0.09 0.08 -0.04 2.56 2.59 1xpaA1 MET 113 HE3 0.06 -0.06 -0.01 -0.04 2.10 2.05 1xpaA1 ASP 114 H 0.29 0.13 0.17 -0.55 8.40 8.44 1xpaA1 ASP 114 HA 0.17 0.11 0.35 -0.75 4.63 4.50 1xpaA1 ASP 114 HB2 -0.10 -0.03 -0.13 -0.04 2.71 2.40 1xpaA1 ASP 114 HB3 -0.05 0.19 -0.32 -0.04 2.70 2.48 1xpaA1 SER 115 H -0.06 0.12 -0.02 -0.55 8.46 7.95 1xpaA1 SER 115 HA -0.11 0.23 0.58 -0.75 4.49 4.42 1xpaA1 SER 115 HB2 -0.22 -0.16 0.28 -0.04 3.95 3.81 1xpaA1 SER 115 HB3 -0.40 0.14 -0.24 -0.04 3.93 3.40 1xpaA1 TYR 116 H -0.04 0.10 0.15 -0.55 8.29 7.95 1xpaA1 TYR 116 HA -0.32 0.22 0.57 -0.75 4.56 4.28 1xpaA1 TYR 116 HB2 -0.13 0.06 0.12 -0.04 3.06 3.08 1xpaA1 TYR 116 HB3 -0.13 -0.06 0.12 -0.04 2.98 2.86 1xpaA1 TYR 116 HD2 -0.10 -0.01 0.01 -0.04 7.15 7.01 1xpaA1 TYR 116 HE2 0.21 0.04 -0.02 -0.04 6.85 7.04 1xpaA1 LEU 117 H -0.16 0.10 0.00 -0.55 8.37 7.77 1xpaA1 LEU 117 HA -0.36 0.20 0.68 -0.75 4.35 4.12 1xpaA1 LEU 117 HB2 -0.07 0.13 0.04 -0.04 1.64 1.71 1xpaA1 LEU 117 HB3 0.10 0.05 0.04 -0.04 1.64 1.78 1xpaA1 LEU 117 HG -0.17 -0.13 -0.01 -0.04 1.64 1.29 1xpaA1 LEU 117 HD13 -0.86 0.01 -0.09 -0.04 0.93 -0.04 1xpaA1 LEU 117 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 1xpaA1 MET 118 H -0.14 0.02 -0.09 -0.55 8.47 7.71 1xpaA1 MET 118 HA -0.14 0.05 0.46 -0.75 4.52 4.13 1xpaA1 MET 118 HB2 -0.02 0.28 0.06 -0.04 2.15 2.43 1xpaA1 MET 118 HB3 -0.01 -0.40 0.07 -0.04 2.03 1.66 1xpaA1 MET 118 HG2 -0.29 0.10 0.00 -0.04 2.63 2.40 1xpaA1 MET 118 HG3 -0.29 0.03 0.02 -0.04 2.56 2.28 1xpaA1 MET 118 HE3 -0.25 0.06 -0.35 -0.04 2.10 1.53 1xpaA1 ASN 119 H -0.40 -0.01 -0.79 -0.55 8.53 6.79 1xpaA1 ASN 119 HA -0.24 0.11 0.50 -0.75 4.76 4.37 1xpaA1 ASN 119 HB2 -0.62 0.06 0.23 -0.04 2.88 2.51 1xpaA1 ASN 119 HB3 -0.65 0.01 -0.03 -0.04 2.79 2.09 1xpaA1 ASN 119 HD21 -0.18 -0.08 -0.06 -0.04 7.03 6.66 1xpaA1 ASN 119 HD22 -0.12 -0.08 -0.07 -0.04 7.74 7.43 1xpaA1 HIS 120 H -0.76 0.01 -0.07 -0.55 8.41 7.04 1xpaA1 HIS 120 HA -0.17 0.27 0.82 -0.75 4.63 4.81 1xpaA1 HIS 120 HB2 -0.16 0.05 0.08 -0.04 3.26 3.19 1xpaA1 HIS 120 HB3 -0.21 0.05 -0.03 -0.04 3.20 2.96 1xpaA1 HIS 120 HD2 -0.19 0.03 -0.01 -0.04 6.97 6.75 1xpaA1 HIS 120 HE1 -2.52 -0.07 0.07 -0.04 7.75 5.19 1xpaA1 PHE 121 H -0.18 0.04 0.12 -0.55 8.34 7.77 1xpaA1 PHE 121 HA -0.08 0.22 0.82 -0.75 4.62 4.82 1xpaA1 PHE 121 HB2 -0.05 0.00 0.24 -0.04 3.15 3.30 1xpaA1 PHE 121 HB3 -0.04 -0.03 0.15 -0.04 3.06 3.09 1xpaA1 PHE 121 HD2 -0.20 0.07 -0.28 -0.04 7.28 6.83 1xpaA1 PHE 121 HE2 -0.65 0.02 -0.11 -0.04 7.38 6.60 1xpaA1 PHE 121 HZ -0.53 -0.03 -0.08 -0.04 7.32 6.65 1xpaA1 ASP 122 H -0.04 0.03 -0.16 -0.55 8.40 7.68 1xpaA1 ASP 122 HA -0.14 0.07 0.23 -0.75 4.63 4.04 1xpaA1 ASP 122 HB2 0.02 0.09 -0.62 -0.04 2.71 2.16 1xpaA1 ASP 122 HB3 -0.01 -0.03 0.16 -0.04 2.70 2.78 1xpaA1 LEU 123 H 0.04 0.22 -0.69 -0.55 8.37 7.39 1xpaA1 LEU 123 HA 0.04 0.24 0.49 -0.75 4.35 4.37 1xpaA1 LEU 123 HB2 0.16 0.06 -0.08 -0.04 1.64 1.74 1xpaA1 LEU 123 HB3 0.07 -0.24 -0.14 -0.04 1.64 1.29 1xpaA1 LEU 123 HG 0.11 0.02 -0.16 -0.04 1.64 1.58 1xpaA1 LEU 123 HD13 0.09 0.04 -0.05 -0.04 0.93 0.96 1xpaA1 LEU 123 HD23 0.36 -0.03 -0.09 -0.04 0.89 1.08 1xpaA1 PRO 124 HA -0.01 0.10 0.31 -0.51 4.44 4.34 1xpaA1 PRO 124 HB2 0.02 0.09 0.24 -0.04 2.28 2.59 1xpaA1 PRO 124 HB3 -0.04 0.07 0.08 -0.04 2.02 2.09 1xpaA1 PRO 124 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 1xpaA1 PRO 124 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 1xpaA1 PRO 124 HD2 0.05 0.03 0.08 -0.04 3.68 3.80 1xpaA1 PRO 124 HD3 0.01 0.36 0.26 -0.04 3.65 4.24 1xpaA1 THR 125 H 0.10 0.54 -0.22 -0.55 8.28 8.16 1xpaA1 THR 125 HA 0.13 -0.07 0.76 -0.75 4.39 4.45 1xpaA1 THR 125 HB -0.01 -0.03 -0.11 -0.04 4.32 4.14 1xpaA1 THR 125 HG23 0.04 -0.05 -0.01 -0.04 1.22 1.16 1xpaA1 CYS 126 H -0.06 0.03 0.15 -0.55 8.50 8.08 1xpaA1 CYS 126 HA -0.53 0.19 0.55 -0.75 4.58 4.04 1xpaA1 CYS 126 HB2 -0.45 0.04 0.20 -0.04 2.97 2.71 1xpaA1 CYS 126 HB3 -0.68 0.17 0.09 -0.04 2.97 2.51 1xpaA1 ASP 127 H -0.23 0.28 0.23 -0.55 8.40 8.13 1xpaA1 ASP 127 HA -0.06 0.11 0.63 -0.75 4.63 4.55 1xpaA1 ASP 127 HB2 -0.06 -0.14 0.19 -0.04 2.71 2.66 1xpaA1 ASP 127 HB3 -0.11 0.08 0.14 -0.04 2.70 2.77 1xpaA1 ASN 128 H -0.13 -0.08 -0.26 -0.55 8.53 7.51 1xpaA1 ASN 128 HA -0.05 0.23 0.60 -0.75 4.76 4.80 1xpaA1 ASN 128 HB2 -0.06 0.08 0.06 -0.04 2.88 2.92 1xpaA1 ASN 128 HB3 -0.09 -0.14 0.08 -0.04 2.79 2.60 1xpaA1 ASN 128 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.97 1xpaA1 ASN 128 HD22 -0.03 0.02 0.01 -0.04 7.74 7.71 1xpaA1 CYS 129 H -0.05 -0.10 -0.28 -0.55 8.50 7.52 1xpaA1 CYS 129 HA 0.01 0.27 0.68 -0.75 4.58 4.79 1xpaA1 CYS 129 HB2 0.00 -0.15 0.08 -0.04 2.97 2.87 1xpaA1 CYS 129 HB3 0.05 0.07 -0.05 -0.04 2.97 2.99 1xpaA1 ARG 130 H -0.02 0.12 -0.10 -0.55 8.46 7.90 1xpaA1 ARG 130 HA 0.26 0.01 0.35 -0.75 4.34 4.21 1xpaA1 ARG 130 HB2 -0.21 -0.04 -0.05 -0.04 1.90 1.55 1xpaA1 ARG 130 HB3 -0.30 0.04 0.05 -0.04 1.80 1.54 1xpaA1 ARG 130 HG2 -0.01 -0.11 0.07 -0.04 1.67 1.58 1xpaA1 ARG 130 HG3 -0.02 0.06 0.06 -0.04 1.67 1.72 1xpaA1 ARG 130 HD2 0.09 -0.17 -0.58 -0.04 3.22 2.51 1xpaA1 ARG 130 HD3 0.12 0.02 -0.08 -0.04 3.22 3.24 1xpaA1 ASP 131 H 0.30 0.08 0.09 -0.55 8.40 8.32 1xpaA1 ASP 131 HA 0.07 0.32 0.87 -0.75 4.63 5.14 1xpaA1 ASP 131 HB2 0.09 0.00 0.24 -0.04 2.71 3.00 1xpaA1 ASP 131 HB3 0.06 -0.15 0.22 -0.04 2.70 2.79 1xpaA1 ALA 132 H 0.08 0.40 -0.15 -0.55 8.40 8.19 1xpaA1 ALA 132 HA 0.18 -0.03 -0.08 -0.75 4.34 3.66 1xpaA1 ALA 132 HB3 0.06 0.04 -0.04 -0.04 1.41 1.44 1xpaA1 ASP 133 H 0.05 -0.01 -0.67 -0.55 8.40 7.22 1xpaA1 ASP 133 HA 0.03 0.10 0.33 -0.75 4.63 4.33 1xpaA1 ASP 133 HB2 0.03 -0.04 0.05 -0.04 2.71 2.70 1xpaA1 ASP 133 HB3 0.03 -0.00 -0.06 -0.04 2.70 2.62 1xpaA1 ASP 134 H 0.06 0.20 -0.35 -0.55 8.40 7.77 1xpaA1 ASP 134 HA 0.05 0.22 0.54 -0.75 4.63 4.68 1xpaA1 ASP 134 HB2 0.03 -0.11 -0.16 -0.04 2.71 2.42 1xpaA1 ASP 134 HB3 0.03 0.01 -0.05 -0.04 2.70 2.65 1xpaA1 LYS 135 H 0.04 0.09 0.16 -0.55 8.42 8.15 1xpaA1 LYS 135 HA -0.02 0.10 0.38 -0.75 4.32 4.03 1xpaA1 LYS 135 HB2 0.03 0.08 0.20 -0.04 1.87 2.14 1xpaA1 LYS 135 HB3 0.08 -0.25 0.30 -0.04 1.79 1.89 1xpaA1 LYS 135 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1xpaA1 LYS 135 HG3 -0.23 -0.04 -0.19 -0.04 1.46 0.96 1xpaA1 LYS 135 HD2 -0.09 0.01 0.05 -0.04 1.69 1.62 1xpaA1 LYS 135 HD3 -0.03 0.04 0.04 -0.04 1.68 1.69 1xpaA1 LYS 135 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.77 1xpaA1 LYS 135 HE3 -0.11 0.00 -0.04 -0.04 2.99 2.81 1xpaA1 HIS 136 H 0.16 0.15 -0.19 -0.55 8.41 7.98 1xpaA1 HIS 136 HA 0.07 0.09 0.48 -0.75 4.63 4.51 1xpaA1 HIS 136 HB2 0.12 -0.16 -0.29 -0.04 3.26 2.90 1xpaA1 HIS 136 HB3 0.21 0.03 -0.05 -0.04 3.20 3.35 1xpaA1 HIS 136 HD2 0.10 0.02 -0.02 -0.04 6.97 7.03 1xpaA1 HIS 136 HE1 0.06 0.05 -0.11 -0.04 7.75 7.70 1xpaA1 LYS 137 H 0.11 0.02 -1.03 -0.55 8.42 6.96 1xpaA1 LYS 137 HA 0.12 -0.05 0.38 -0.75 4.32 4.02 1xpaA1 LYS 137 HB2 0.07 -0.24 -0.55 -0.04 1.87 1.11 1xpaA1 LYS 137 HB3 0.07 0.02 0.09 -0.04 1.79 1.92 1xpaA1 LYS 137 HG2 0.07 -0.12 0.04 -0.04 1.46 1.41 1xpaA1 LYS 137 HG3 0.05 0.07 -0.07 -0.04 1.46 1.47 1xpaA1 LYS 137 HD2 0.05 -0.07 0.01 -0.04 1.69 1.64 1xpaA1 LYS 137 HD3 0.07 0.31 -0.12 -0.04 1.68 1.90 1xpaA1 LYS 137 HE2 0.06 -0.05 -0.07 -0.04 2.99 2.89 1xpaA1 LYS 137 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1xpaA1 LEU 138 H 0.17 0.03 0.34 -0.55 8.37 8.36 1xpaA1 LEU 138 HA 0.05 -0.24 0.41 -0.75 4.35 3.82 1xpaA1 LEU 138 HB2 0.15 -0.02 0.09 -0.04 1.64 1.82 1xpaA1 LEU 138 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.61 1xpaA1 LEU 138 HG 0.06 0.04 0.06 -0.04 1.64 1.76 1xpaA1 LEU 138 HD13 0.14 -0.00 -0.09 -0.04 0.93 0.93 1xpaA1 LEU 138 HD23 -0.18 -0.05 -0.29 -0.04 0.89 0.32 1xpaA1 ILE 139 H 0.08 0.37 0.33 -0.55 8.25 8.48 1xpaA1 ILE 139 HA 0.08 0.22 0.90 -0.75 4.18 4.62 1xpaA1 ILE 139 HB 0.11 0.06 -0.05 -0.04 1.89 1.96 1xpaA1 ILE 139 HG12 0.08 0.03 -0.10 -0.04 1.49 1.45 1xpaA1 ILE 139 HG13 0.06 -0.05 0.12 -0.04 1.21 1.30 1xpaA1 ILE 139 HG23 0.14 0.07 -0.23 -0.04 0.93 0.86 1xpaA1 ILE 139 HD13 0.12 0.02 -0.10 -0.04 0.88 0.89 1xpaA1 THR 140 H 0.07 0.18 0.12 -0.55 8.28 8.11 1xpaA1 THR 140 HA 0.12 0.15 0.68 -0.75 4.39 4.58 1xpaA1 THR 140 HB 0.07 -0.23 0.03 -0.04 4.32 4.14 1xpaA1 THR 140 HG23 0.09 0.02 0.00 -0.04 1.22 1.29 1xpaA1 LYS 141 H 0.18 0.53 0.35 -0.55 8.42 8.94 1xpaA1 LYS 141 HA 0.03 0.11 0.30 -0.75 4.32 4.00 1xpaA1 LYS 141 HB2 0.30 0.25 0.15 -0.04 1.87 2.53 1xpaA1 LYS 141 HB3 0.09 -0.09 0.13 -0.04 1.79 1.87 1xpaA1 LYS 141 HG2 -0.47 0.05 -0.04 -0.04 1.46 0.97 1xpaA1 LYS 141 HG3 0.14 0.06 -0.03 -0.04 1.46 1.59 1xpaA1 LYS 141 HD2 -0.03 -0.05 -0.41 -0.04 1.69 1.16 1xpaA1 LYS 141 HD3 -0.17 -0.03 -0.13 -0.04 1.68 1.32 1xpaA1 LYS 141 HE2 -0.05 0.01 -0.13 -0.04 2.99 2.78 1xpaA1 LYS 141 HE3 -0.14 0.02 -0.13 -0.04 2.99 2.70 1xpaA1 THR 142 H 0.06 0.13 -0.07 -0.55 8.28 7.85 1xpaA1 THR 142 HA 0.01 0.12 0.37 -0.75 4.39 4.15 1xpaA1 THR 142 HB 0.03 0.03 0.11 -0.04 4.32 4.45 1xpaA1 THR 142 HG23 0.05 -0.03 -0.11 -0.04 1.22 1.09 1xpaA1 GLU 143 H 0.04 0.02 -0.66 -0.55 8.60 7.45 1xpaA1 GLU 143 HA -0.03 0.06 0.42 -0.75 4.29 3.99 1xpaA1 GLU 143 HB2 0.03 -0.11 0.13 -0.04 2.09 2.10 1xpaA1 GLU 143 HB3 0.03 0.16 0.15 -0.04 1.99 2.29 1xpaA1 GLU 143 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 1xpaA1 GLU 143 HG3 -0.09 0.00 0.10 -0.04 2.34 2.32 1xpaA1 ALA 144 H 0.02 0.57 -0.16 -0.55 8.40 8.28 1xpaA1 ALA 144 HA 0.09 0.03 0.49 -0.75 4.34 4.20 1xpaA1 ALA 144 HB3 0.07 0.03 0.03 -0.04 1.41 1.51 1xpaA1 LYS 145 H 0.00 0.29 -0.43 -0.55 8.42 7.73 1xpaA1 LYS 145 HA 0.05 0.18 0.53 -0.75 4.32 4.33 1xpaA1 LYS 145 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 1xpaA1 LYS 145 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 1xpaA1 LYS 145 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.37 1xpaA1 LYS 145 HG3 0.04 0.21 0.05 -0.04 1.46 1.72 1xpaA1 LYS 145 HD2 -0.01 -0.08 -0.08 -0.04 1.69 1.48 1xpaA1 LYS 145 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1xpaA1 LYS 145 HE2 0.00 0.18 -0.22 -0.04 2.99 2.91 1xpaA1 LYS 145 HE3 -0.04 -0.02 -0.18 -0.04 2.99 2.71 1xpaA1 GLN 146 H -0.03 0.47 0.04 -0.55 8.47 8.40 1xpaA1 GLN 146 HA -0.05 0.20 0.72 -0.75 4.36 4.48 1xpaA1 GLN 146 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 1xpaA1 GLN 146 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1xpaA1 GLN 146 HG2 -0.01 0.01 0.03 -0.04 2.40 2.38 1xpaA1 GLN 146 HG3 -0.02 -0.05 0.00 -0.04 2.39 2.28 1xpaA1 GLN 146 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1xpaA1 GLN 146 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.59 1xpaA1 GLU 147 H -0.11 0.17 -0.23 -0.55 8.60 7.88 1xpaA1 GLU 147 HA -0.22 0.16 0.82 -0.75 4.29 4.30 1xpaA1 GLU 147 HB2 -0.23 -0.04 0.17 -0.04 2.09 1.95 1xpaA1 GLU 147 HB3 -0.60 -0.03 0.10 -0.04 1.99 1.41 1xpaA1 GLU 147 HG2 -0.67 -0.02 -0.06 -0.04 2.34 1.55 1xpaA1 GLU 147 HG3 -0.27 0.01 0.09 -0.04 2.34 2.13 1xpaA1 TYR 148 H -0.09 0.14 -0.10 -0.55 8.29 7.69 1xpaA1 TYR 148 HA -0.03 0.20 0.84 -0.75 4.56 4.81 1xpaA1 TYR 148 HB2 0.04 0.17 0.21 -0.04 3.06 3.44 1xpaA1 TYR 148 HB3 0.11 -0.05 0.20 -0.04 2.98 3.19 1xpaA1 TYR 148 HD2 0.01 0.00 0.01 -0.04 7.15 7.13 1xpaA1 TYR 148 HE2 0.01 -0.04 -0.12 -0.04 6.85 6.66 1xpaA1 LEU 149 H -0.01 -0.02 -0.55 -0.55 8.37 7.24 1xpaA1 LEU 149 HA 0.07 0.34 0.36 -0.75 4.35 4.37 1xpaA1 LEU 149 HB2 -0.55 0.06 -0.26 -0.04 1.64 0.84 1xpaA1 LEU 149 HB3 0.05 -0.04 0.09 -0.04 1.64 1.70 1xpaA1 LEU 149 HG -0.33 -0.02 -0.45 -0.04 1.64 0.80 1xpaA1 LEU 149 HD13 -0.76 -0.02 -0.42 -0.04 0.93 -0.30 1xpaA1 LEU 149 HD23 -0.12 0.02 -0.01 -0.04 0.89 0.74 1xpaA1 LEU 150 H 0.23 0.10 -0.67 -0.55 8.37 7.49 1xpaA1 LEU 150 HA 0.24 0.05 0.40 -0.75 4.35 4.28 1xpaA1 LEU 150 HB2 0.14 0.11 -0.04 -0.04 1.64 1.81 1xpaA1 LEU 150 HB3 0.05 -0.09 -0.12 -0.04 1.64 1.43 1xpaA1 LEU 150 HG 0.18 0.13 0.00 -0.04 1.64 1.91 1xpaA1 LEU 150 HD13 0.09 -0.00 0.02 -0.04 0.93 0.99 1xpaA1 LEU 150 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.70 1xpaA1 LYS 151 H 0.03 -0.02 0.05 -0.55 8.42 7.92 1xpaA1 LYS 151 HA 0.03 0.29 0.81 -0.75 4.32 4.70 1xpaA1 LYS 151 HB2 0.00 -0.05 0.15 -0.04 1.87 1.93 1xpaA1 LYS 151 HB3 0.04 0.19 -0.07 -0.04 1.79 1.91 1xpaA1 LYS 151 HG2 -0.03 -0.19 -0.13 -0.04 1.46 1.07 1xpaA1 LYS 151 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.34 1xpaA1 LYS 151 HD2 -0.09 0.04 -0.03 -0.04 1.69 1.58 1xpaA1 LYS 151 HD3 -0.07 0.12 -0.02 -0.04 1.68 1.66 1xpaA1 LYS 151 HE2 -0.09 -0.05 -0.08 -0.04 2.99 2.72 1xpaA1 LYS 151 HE3 -0.19 0.09 -0.03 -0.04 2.99 2.82 1xpaA1 ASP 152 H -0.01 0.24 0.04 -0.55 8.40 8.11 1xpaA1 ASP 152 HA -0.03 0.06 0.54 -0.75 4.63 4.45 1xpaA1 ASP 152 HB2 -0.01 0.03 0.09 -0.04 2.71 2.77 1xpaA1 ASP 152 HB3 -0.02 0.05 0.19 -0.04 2.70 2.88 1xpaA1 CYS 153 H -0.03 0.37 -0.59 -0.55 8.50 7.70 1xpaA1 CYS 153 HA -0.03 0.33 0.82 -0.75 4.58 4.95 1xpaA1 CYS 153 HB2 -0.05 -0.08 -0.04 -0.04 2.97 2.76 1xpaA1 CYS 153 HB3 -0.05 0.08 0.03 -0.04 2.97 2.98 1xpaA1 ASP 154 H -0.04 0.21 0.02 -0.55 8.40 8.05 1xpaA1 ASP 154 HA -0.02 0.16 0.54 -0.75 4.63 4.55 1xpaA1 ASP 154 HB2 -0.04 0.03 0.04 -0.04 2.71 2.70 1xpaA1 ASP 154 HB3 -0.04 0.03 0.13 -0.04 2.70 2.77 1xpaA1 LEU 155 H -0.05 -0.10 -0.85 -0.55 8.37 6.83 1xpaA1 LEU 155 HA -0.20 0.26 0.82 -0.75 4.35 4.47 1xpaA1 LEU 155 HB2 -0.10 0.05 0.04 -0.04 1.64 1.59 1xpaA1 LEU 155 HB3 -0.28 0.03 -0.09 -0.04 1.64 1.25 1xpaA1 LEU 155 HG -0.04 -0.19 -0.35 -0.04 1.64 1.01 1xpaA1 LEU 155 HD13 -0.04 0.03 -0.32 -0.04 0.93 0.56 1xpaA1 LEU 155 HD23 -0.11 0.04 -0.13 -0.04 0.89 0.65 1xpaA1 GLU 156 H -0.05 -0.02 0.01 -0.55 8.60 7.99 1xpaA1 GLU 156 HA 0.06 0.28 0.78 -0.75 4.29 4.66 1xpaA1 GLU 156 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.98 1xpaA1 GLU 156 HB3 0.01 0.04 0.14 -0.04 1.99 2.14 1xpaA1 GLU 156 HG2 0.03 0.22 -0.19 -0.04 2.34 2.35 1xpaA1 GLU 156 HG3 -0.11 -0.10 -0.39 -0.04 2.34 1.71 1xpaA1 LYS 157 H -0.01 -0.06 -0.01 -0.55 8.42 7.79 1xpaA1 LYS 157 HA 0.01 0.21 0.84 -0.75 4.32 4.62 1xpaA1 LYS 157 HB2 -0.01 0.00 -0.07 -0.04 1.87 1.75 1xpaA1 LYS 157 HB3 -0.02 -0.13 -0.35 -0.04 1.79 1.25 1xpaA1 LYS 157 HG2 -0.02 0.04 0.11 -0.04 1.46 1.55 1xpaA1 LYS 157 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.32 1xpaA1 LYS 157 HD2 -0.00 -0.00 0.07 -0.04 1.69 1.71 1xpaA1 LYS 157 HD3 0.00 -0.03 0.21 -0.04 1.68 1.82 1xpaA1 LYS 157 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 1xpaA1 LYS 157 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 1xpaA1 ARG 158 H 0.01 -0.20 -0.01 -0.55 8.46 7.71 1xpaA1 ARG 158 HA -0.00 0.04 0.23 -0.75 4.34 3.85 1xpaA1 ARG 158 HB2 0.00 -0.16 0.08 -0.04 1.90 1.78 1xpaA1 ARG 158 HB3 0.03 0.05 -0.05 -0.04 1.80 1.79 1xpaA1 ARG 158 HG2 0.01 -0.08 -0.01 -0.04 1.67 1.54 1xpaA1 ARG 158 HG3 0.01 0.12 -0.12 -0.04 1.67 1.63 1xpaA1 ARG 158 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1xpaA1 ARG 158 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 1xpaA1 GLU 159 H 0.03 -0.11 -1.07 -0.55 8.60 6.90 1xpaA1 GLU 159 HA 0.03 -0.09 0.18 -0.75 4.29 3.66 1xpaA1 GLU 159 HB2 0.01 0.09 -0.20 -0.04 2.09 1.95 1xpaA1 GLU 159 HB3 0.01 0.09 0.08 -0.04 1.99 2.13 1xpaA1 GLU 159 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.27 1xpaA1 GLU 159 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.23 1xpaA1 PRO 160 HA 0.05 0.09 0.21 -0.51 4.44 4.28 1xpaA1 PRO 160 HB2 0.05 -0.03 -0.21 -0.04 2.28 2.05 1xpaA1 PRO 160 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 1xpaA1 PRO 160 HG2 0.03 -0.05 -0.00 -0.04 2.03 1.97 1xpaA1 PRO 160 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1xpaA1 PRO 160 HD2 0.02 0.09 0.16 -0.04 3.68 3.92 1xpaA1 PRO 160 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 1xpaA1 PRO 161 HA 0.06 -0.08 0.19 -0.51 4.44 4.10 1xpaA1 PRO 161 HB2 0.20 0.33 0.14 -0.04 2.28 2.91 1xpaA1 PRO 161 HB3 0.07 -0.27 -0.36 -0.04 2.02 1.42 1xpaA1 PRO 161 HG2 0.16 0.07 0.02 -0.04 2.03 2.24 1xpaA1 PRO 161 HG3 0.08 0.14 -0.02 -0.04 2.03 2.19 1xpaA1 PRO 161 HD2 0.09 0.14 -0.02 -0.04 3.68 3.85 1xpaA1 PRO 161 HD3 0.06 0.12 0.05 -0.04 3.65 3.83 1xpaA1 LEU 162 H 0.07 0.36 -0.04 -0.55 8.37 8.21 1xpaA1 LEU 162 HA 0.05 -0.06 0.29 -0.75 4.35 3.88 1xpaA1 LEU 162 HB2 0.23 -0.02 0.05 -0.04 1.64 1.85 1xpaA1 LEU 162 HB3 0.06 -0.08 0.05 -0.04 1.64 1.63 1xpaA1 LEU 162 HG 0.03 0.04 -0.04 -0.04 1.64 1.62 1xpaA1 LEU 162 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.82 1xpaA1 LEU 162 HD23 0.12 -0.02 -0.43 -0.04 0.89 0.53 1xpaA1 LYS 163 H 0.01 0.03 -0.03 -0.55 8.42 7.88 1xpaA1 LYS 163 HA -0.02 0.01 0.34 -0.75 4.32 3.90 1xpaA1 LYS 163 HB2 -0.03 -0.02 0.18 -0.04 1.87 1.96 1xpaA1 LYS 163 HB3 -0.23 -0.11 0.07 -0.04 1.79 1.48 1xpaA1 LYS 163 HG2 0.09 0.13 0.18 -0.04 1.46 1.82 1xpaA1 LYS 163 HG3 -0.11 0.01 0.15 -0.04 1.46 1.47 1xpaA1 LYS 163 HD2 0.02 -0.08 0.02 -0.04 1.69 1.60 1xpaA1 LYS 163 HD3 0.04 0.10 -0.03 -0.04 1.68 1.75 1xpaA1 LYS 163 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.86 1xpaA1 LYS 163 HE3 -0.01 0.16 0.04 -0.04 2.99 3.14 1xpaA1 PHE 164 H -0.17 0.06 0.25 -0.55 8.34 7.92 1xpaA1 PHE 164 HA -0.73 0.09 1.03 -0.75 4.62 4.25 1xpaA1 PHE 164 HB2 -1.39 0.17 0.34 -0.04 3.15 2.24 1xpaA1 PHE 164 HB3 -1.21 0.10 0.19 -0.04 3.06 2.10 1xpaA1 PHE 164 HD2 -0.17 0.08 0.15 -0.04 7.28 7.30 1xpaA1 PHE 164 HE2 -0.04 -0.00 -0.03 -0.04 7.38 7.27 1xpaA1 PHE 164 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1xpaA1 ILE 165 H -0.02 0.33 0.23 -0.55 8.25 8.25 1xpaA1 ILE 165 HA -0.39 0.21 0.62 -0.75 4.18 3.86 1xpaA1 ILE 165 HB -0.01 -0.06 0.00 -0.04 1.89 1.77 1xpaA1 ILE 165 HG12 -0.02 -0.03 -0.22 -0.04 1.49 1.17 1xpaA1 ILE 165 HG13 -0.25 0.37 -0.99 -0.04 1.21 0.30 1xpaA1 ILE 165 HG23 -0.15 0.04 0.10 -0.04 0.93 0.88 1xpaA1 ILE 165 HD13 -0.22 0.00 -0.36 -0.04 0.88 0.26 1xpaA1 VAL 166 H 0.02 0.26 0.19 -0.55 8.24 8.16 1xpaA1 VAL 166 HA 0.11 0.07 0.69 -0.75 4.13 4.24 1xpaA1 VAL 166 HB 0.08 -0.08 -0.01 -0.04 2.12 2.08 1xpaA1 VAL 166 HG13 0.09 -0.05 0.00 -0.04 0.97 0.96 1xpaA1 VAL 166 HG23 0.22 0.00 -0.08 -0.04 0.95 1.06 1xpaA1 LYS 167 H 0.09 0.22 -0.03 -0.55 8.42 8.15 1xpaA1 LYS 167 HA 0.08 0.18 0.52 -0.75 4.32 4.34 1xpaA1 LYS 167 HB2 0.08 -0.01 -0.41 -0.04 1.87 1.49 1xpaA1 LYS 167 HB3 0.07 -0.08 -0.05 -0.04 1.79 1.68 1xpaA1 LYS 167 HG2 0.04 -0.06 0.03 -0.04 1.46 1.43 1xpaA1 LYS 167 HG3 0.06 0.12 0.11 -0.04 1.46 1.71 1xpaA1 LYS 167 HD2 0.08 0.05 -0.01 -0.04 1.69 1.77 1xpaA1 LYS 167 HD3 0.07 -0.06 -0.10 -0.04 1.68 1.55 1xpaA1 LYS 167 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1xpaA1 LYS 167 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1xpaA1 LYS 168 H 0.06 0.14 -0.04 -0.55 8.42 8.03 1xpaA1 LYS 168 HA 0.24 0.16 0.89 -0.75 4.32 4.86 1xpaA1 LYS 168 HB2 0.04 -0.06 0.15 -0.04 1.87 1.96 1xpaA1 LYS 168 HB3 0.31 0.06 0.09 -0.04 1.79 2.21 1xpaA1 LYS 168 HG2 0.16 0.38 -0.57 -0.04 1.46 1.38 1xpaA1 LYS 168 HG3 0.08 -0.15 -0.28 -0.04 1.46 1.07 1xpaA1 LYS 168 HD2 0.07 -0.06 -0.05 -0.04 1.69 1.61 1xpaA1 LYS 168 HD3 0.20 -0.01 -0.03 -0.04 1.68 1.80 1xpaA1 LYS 168 HE2 0.11 0.03 -0.07 -0.04 2.99 3.02 1xpaA1 LYS 168 HE3 0.10 -0.06 -0.02 -0.04 2.99 2.96 1xpaA1 ASN 169 H 0.14 0.06 -0.04 -0.55 8.53 8.15 1xpaA1 ASN 169 HA -0.08 0.07 0.33 -0.75 4.76 4.33 1xpaA1 ASN 169 HB2 -0.02 -0.01 -0.03 -0.04 2.88 2.78 1xpaA1 ASN 169 HB3 0.08 -0.02 0.02 -0.04 2.79 2.82 1xpaA1 ASN 169 HD21 0.18 0.05 -0.31 -0.04 7.03 6.91 1xpaA1 ASN 169 HD22 0.26 -0.09 -0.89 -0.04 7.74 6.97 1xpaA1 PRO 170 HA -0.27 0.17 0.51 -0.51 4.44 4.33 1xpaA1 PRO 170 HB2 -0.19 0.02 0.10 -0.04 2.28 2.16 1xpaA1 PRO 170 HB3 -0.19 0.05 0.14 -0.04 2.02 1.98 1xpaA1 PRO 170 HG2 -0.50 0.02 0.00 -0.04 2.03 1.51 1xpaA1 PRO 170 HG3 -0.20 0.04 0.06 -0.04 2.03 1.90 1xpaA1 PRO 170 HD2 -0.61 0.01 0.16 -0.04 3.68 3.21 1xpaA1 PRO 170 HD3 -0.19 0.14 0.17 -0.04 3.65 3.73 1xpaA1 HIS 171 H -0.30 -0.11 -0.61 -0.55 8.41 6.85 1xpaA1 HIS 171 HA -0.25 0.21 0.61 -0.75 4.63 4.45 1xpaA1 HIS 171 HB2 0.02 -0.03 -0.07 -0.04 3.26 3.13 1xpaA1 HIS 171 HB3 -0.06 -0.04 0.11 -0.04 3.20 3.17 1xpaA1 HIS 171 HD2 -0.09 0.11 -0.20 -0.04 6.97 6.75 1xpaA1 HIS 171 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 1xpaA1 HIS 172 H 0.09 0.13 0.02 -0.55 8.41 8.10 1xpaA1 HIS 172 HA 0.27 0.22 0.77 -0.75 4.63 5.14 1xpaA1 HIS 172 HB2 0.10 -0.03 0.22 -0.04 3.26 3.51 1xpaA1 HIS 172 HB3 0.12 0.03 0.12 -0.04 3.20 3.42 1xpaA1 HIS 172 HD2 0.13 0.05 -0.05 -0.04 6.97 7.05 1xpaA1 HIS 172 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 1xpaA1 SER 173 H 0.43 0.41 -0.10 -0.55 8.46 8.66 1xpaA1 SER 173 HA 0.11 0.20 0.60 -0.75 4.49 4.65 1xpaA1 SER 173 HB2 0.18 -0.05 -0.25 -0.04 3.95 3.79 1xpaA1 SER 173 HB3 0.10 -0.13 0.05 -0.04 3.93 3.91 1xpaA1 GLN 174 H 0.02 0.17 0.06 -0.55 8.47 8.17 1xpaA1 GLN 174 HA -0.35 0.14 0.58 -0.75 4.36 3.98 1xpaA1 GLN 174 HB2 -0.04 0.00 0.19 -0.04 2.15 2.26 1xpaA1 GLN 174 HB3 -0.11 -0.03 0.12 -0.04 2.02 1.96 1xpaA1 GLN 174 HG2 -0.09 0.00 0.00 -0.04 2.40 2.27 1xpaA1 GLN 174 HG3 -0.09 0.06 0.03 -0.04 2.39 2.36 1xpaA1 GLN 174 HE21 -0.19 -0.04 -0.01 -0.04 6.97 6.69 1xpaA1 GLN 174 HE22 -0.28 0.05 0.01 -0.04 7.69 7.42 1xpaA1 TRP 175 H -0.30 0.57 0.17 -0.55 7.97 7.86 1xpaA1 TRP 175 HA 0.01 -0.11 0.53 -0.75 4.62 4.29 1xpaA1 TRP 175 HB2 -0.01 -0.15 -0.04 -0.04 3.23 2.99 1xpaA1 TRP 175 HB3 -0.01 0.25 -0.02 -0.04 3.23 3.41 1xpaA1 TRP 175 HD1 0.01 -0.00 -0.39 -0.04 7.22 6.80 1xpaA1 TRP 175 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.10 1xpaA1 TRP 175 HE3 0.02 -0.01 0.13 -0.04 7.59 7.69 1xpaA1 TRP 175 HZ2 0.02 -0.02 0.00 -0.04 7.44 7.40 1xpaA1 TRP 175 HZ3 0.07 -0.04 0.08 -0.04 7.13 7.20 1xpaA1 TRP 175 HH2 0.04 -0.02 0.02 -0.04 7.19 7.18 1xpaA1 GLY 176 H -0.58 -0.01 -0.38 -0.55 8.43 6.91 1xpaA1 GLY 176 HA2 0.01 0.11 0.45 -0.51 4.01 4.07 1xpaA1 GLY 176 HA3 -0.22 0.00 0.27 -0.51 4.01 3.54 1xpaA1 ASP 177 H -0.06 0.08 -0.36 -0.55 8.40 7.51 1xpaA1 ASP 177 HA 0.04 0.18 0.56 -0.75 4.63 4.66 1xpaA1 ASP 177 HB2 -0.00 0.07 -0.22 -0.04 2.71 2.52 1xpaA1 ASP 177 HB3 -0.02 -0.08 0.07 -0.04 2.70 2.64 1xpaA1 MET 178 H 0.07 0.24 0.04 -0.55 8.47 8.28 1xpaA1 MET 178 HA 0.04 0.10 0.63 -0.75 4.52 4.54 1xpaA1 MET 178 HB2 0.08 -0.10 0.12 -0.04 2.15 2.20 1xpaA1 MET 178 HB3 0.08 0.19 0.10 -0.04 2.03 2.35 1xpaA1 MET 178 HG2 0.12 0.16 -0.16 -0.04 2.63 2.72 1xpaA1 MET 178 HG3 0.09 -0.22 -0.20 -0.04 2.56 2.20 1xpaA1 MET 178 HE3 0.09 0.01 -0.30 -0.04 2.10 1.86 1xpaA1 LYS 179 H 0.08 0.08 0.25 -0.55 8.42 8.28 1xpaA1 LYS 179 HA 0.15 0.40 1.14 -0.75 4.32 5.26 1xpaA1 LYS 179 HB2 0.05 -0.13 0.15 -0.04 1.87 1.90 1xpaA1 LYS 179 HB3 0.03 0.07 0.14 -0.04 1.79 2.00 1xpaA1 LYS 179 HG2 0.19 0.13 0.11 -0.04 1.46 1.84 1xpaA1 LYS 179 HG3 0.06 0.09 -0.42 -0.04 1.46 1.15 1xpaA1 LYS 179 HD2 -0.46 -0.01 0.02 -0.04 1.69 1.20 1xpaA1 LYS 179 HD3 -0.19 0.01 -0.01 -0.04 1.68 1.45 1xpaA1 LYS 179 HE2 -0.05 0.05 0.01 -0.04 2.99 2.95 1xpaA1 LYS 179 HE3 -0.01 -0.12 -0.00 -0.04 2.99 2.81 1xpaA1 LEU 180 H 0.11 0.30 -0.07 -0.55 8.37 8.17 1xpaA1 LEU 180 HA 0.18 0.04 1.04 -0.75 4.35 4.86 1xpaA1 LEU 180 HB2 0.02 -0.02 -0.08 -0.04 1.64 1.52 1xpaA1 LEU 180 HB3 0.08 0.12 0.06 -0.04 1.64 1.85 1xpaA1 LEU 180 HG 0.09 -0.15 -0.57 -0.04 1.64 0.98 1xpaA1 LEU 180 HD13 0.07 -0.01 -0.35 -0.04 0.93 0.60 1xpaA1 LEU 180 HD23 0.08 0.00 -0.28 -0.04 0.89 0.66 1xpaA1 TYR 181 H 0.13 0.39 0.29 -0.55 8.29 8.56 1xpaA1 TYR 181 HA -0.03 0.31 0.79 -0.75 4.56 4.88 1xpaA1 TYR 181 HB2 0.03 -0.13 -0.17 -0.04 3.06 2.75 1xpaA1 TYR 181 HB3 0.00 0.06 -0.10 -0.04 2.98 2.90 1xpaA1 TYR 181 HD2 0.05 -0.06 -0.25 -0.04 7.15 6.85 1xpaA1 TYR 181 HE2 0.02 0.05 0.02 -0.04 6.85 6.90 1xpaA1 LEU 182 H -0.13 0.65 0.11 -0.55 8.37 8.45 1xpaA1 LEU 182 HA -0.20 -0.03 0.39 -0.75 4.35 3.76 1xpaA1 LEU 182 HB2 -0.14 0.16 0.14 -0.04 1.64 1.76 1xpaA1 LEU 182 HB3 -0.07 -0.17 0.08 -0.04 1.64 1.45 1xpaA1 LEU 182 HG -0.13 0.05 0.03 -0.04 1.64 1.55 1xpaA1 LEU 182 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 1xpaA1 LEU 182 HD23 -0.80 0.02 0.02 -0.04 0.89 0.10 1xpaA1 LYS 183 H 0.00 0.11 0.22 -0.55 8.42 8.20 1xpaA1 LYS 183 HA 0.08 0.03 0.36 -0.75 4.32 4.03 1xpaA1 LYS 183 HB2 0.07 -0.03 -0.20 -0.04 1.87 1.68 1xpaA1 LYS 183 HB3 0.04 0.00 -0.16 -0.04 1.79 1.63 1xpaA1 LYS 183 HG2 0.07 -0.10 -0.41 -0.04 1.46 0.98 1xpaA1 LYS 183 HG3 0.12 -0.13 -0.08 -0.04 1.46 1.33 1xpaA1 LYS 183 HD2 0.07 0.03 -0.02 -0.04 1.69 1.73 1xpaA1 LYS 183 HD3 0.06 0.20 0.02 -0.04 1.68 1.92 1xpaA1 LYS 183 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 1xpaA1 LYS 183 HE3 0.11 -0.10 -0.08 -0.04 2.99 2.88 1xpaA1 LEU 184 H -0.04 0.22 -0.06 -0.55 8.37 7.95 1xpaA1 LEU 184 HA -0.03 0.05 0.35 -0.75 4.35 3.97 1xpaA1 LEU 184 HB2 -0.10 -0.03 0.04 -0.04 1.64 1.50 1xpaA1 LEU 184 HB3 -0.14 0.34 0.14 -0.04 1.64 1.94 1xpaA1 LEU 184 HG -0.11 -0.11 -0.15 -0.04 1.64 1.23 1xpaA1 LEU 184 HD13 -0.19 -0.00 -0.13 -0.04 0.93 0.57 1xpaA1 LEU 184 HD23 -0.37 -0.01 -0.11 -0.04 0.89 0.36 1xpaA1 GLN 185 H -0.04 0.11 -0.81 -0.55 8.47 7.19 1xpaA1 GLN 185 HA -0.04 0.06 0.53 -0.75 4.36 4.16 1xpaA1 GLN 185 HB2 -0.03 -0.05 0.08 -0.04 2.15 2.11 1xpaA1 GLN 185 HB3 -0.00 0.09 0.02 -0.04 2.02 2.09 1xpaA1 GLN 185 HG2 -0.00 0.02 0.02 -0.04 2.40 2.40 1xpaA1 GLN 185 HG3 -0.02 -0.00 0.07 -0.04 2.39 2.39 1xpaA1 GLN 185 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.93 1xpaA1 GLN 185 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1xpaA1 ILE 186 H -0.00 0.50 0.07 -0.55 8.25 8.27 1xpaA1 ILE 186 HA -0.08 0.06 0.42 -0.75 4.18 3.83 1xpaA1 ILE 186 HB 0.07 0.06 0.07 -0.04 1.89 2.05 1xpaA1 ILE 186 HG12 -0.04 0.15 0.07 -0.04 1.49 1.62 1xpaA1 ILE 186 HG13 0.03 0.00 0.01 -0.04 1.21 1.21 1xpaA1 ILE 186 HG23 0.06 -0.02 -0.04 -0.04 0.93 0.89 1xpaA1 ILE 186 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.70 1xpaA1 VAL 187 H -0.09 0.35 -0.73 -0.55 8.24 7.23 1xpaA1 VAL 187 HA -0.60 0.06 0.46 -0.75 4.13 3.31 1xpaA1 VAL 187 HB -0.05 0.09 0.11 -0.04 2.12 2.23 1xpaA1 VAL 187 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 1xpaA1 VAL 187 HG23 0.08 -0.05 -0.25 -0.04 0.95 0.69 1xpaA1 LYS 188 H -0.10 0.47 0.01 -0.55 8.42 8.25 1xpaA1 LYS 188 HA -0.07 0.02 0.46 -0.75 4.32 3.97 1xpaA1 LYS 188 HB2 -0.05 0.08 0.20 -0.04 1.87 2.06 1xpaA1 LYS 188 HB3 -0.05 0.05 0.11 -0.04 1.79 1.86 1xpaA1 LYS 188 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 1xpaA1 LYS 188 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 1xpaA1 LYS 188 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 1xpaA1 LYS 188 HD3 -0.03 0.00 0.05 -0.04 1.68 1.66 1xpaA1 LYS 188 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1xpaA1 LYS 188 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1xpaA1 ARG 189 H -0.10 0.57 -0.07 -0.55 8.46 8.30 1xpaA1 ARG 189 HA -0.06 0.04 0.37 -0.75 4.34 3.93 1xpaA1 ARG 189 HB2 -0.09 0.06 0.07 -0.04 1.90 1.90 1xpaA1 ARG 189 HB3 -0.05 -0.08 0.05 -0.04 1.80 1.68 1xpaA1 ARG 189 HG2 -0.05 0.14 0.15 -0.04 1.67 1.86 1xpaA1 ARG 189 HG3 -0.04 -0.03 -0.01 -0.04 1.67 1.56 1xpaA1 ARG 189 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 1xpaA1 ARG 189 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.13 1xpaA1 SER 190 H -0.26 0.30 -0.62 -0.55 8.46 7.33 1xpaA1 SER 190 HA -0.02 0.02 0.46 -0.75 4.49 4.19 1xpaA1 SER 190 HB2 -0.24 -0.05 0.12 -0.04 3.95 3.75 1xpaA1 SER 190 HB3 -1.00 0.28 0.25 -0.04 3.93 3.42 1xpaA1 LEU 191 H -0.12 0.47 -0.16 -0.55 8.37 8.02 1xpaA1 LEU 191 HA 0.05 -0.06 0.27 -0.75 4.35 3.86 1xpaA1 LEU 191 HB2 -0.02 0.15 0.11 -0.04 1.64 1.83 1xpaA1 LEU 191 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 1xpaA1 LEU 191 HG -0.08 0.38 0.15 -0.04 1.64 2.06 1xpaA1 LEU 191 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.84 1xpaA1 LEU 191 HD23 0.04 -0.03 -0.19 -0.04 0.89 0.67 1xpaA1 GLU 192 H -0.03 0.40 -0.33 -0.55 8.60 8.09 1xpaA1 GLU 192 HA -0.01 0.08 0.44 -0.75 4.29 4.04 1xpaA1 GLU 192 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.02 1xpaA1 GLU 192 HB3 -0.04 0.06 0.05 -0.04 1.99 2.02 1xpaA1 GLU 192 HG2 -0.04 0.03 0.14 -0.04 2.34 2.44 1xpaA1 GLU 192 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 1xpaA1 VAL 193 H -0.00 0.21 -0.60 -0.55 8.24 7.29 1xpaA1 VAL 193 HA -0.14 0.00 0.51 -0.75 4.13 3.75 1xpaA1 VAL 193 HB 0.10 0.10 0.33 -0.04 2.12 2.62 1xpaA1 VAL 193 HG13 -0.36 -0.02 -0.15 -0.04 0.97 0.41 1xpaA1 VAL 193 HG23 -0.05 -0.10 -0.07 -0.04 0.95 0.69 1xpaA1 TRP 194 H 0.25 0.47 0.11 -0.55 7.97 8.25 1xpaA1 TRP 194 HA 0.00 0.17 0.70 -0.75 4.62 4.73 1xpaA1 TRP 194 HB2 0.02 -0.00 0.05 -0.04 3.23 3.26 1xpaA1 TRP 194 HB3 0.02 -0.07 -0.09 -0.04 3.23 3.05 1xpaA1 TRP 194 HD1 0.04 0.01 0.02 -0.04 7.22 7.24 1xpaA1 TRP 194 HE1 0.03 0.21 -0.27 -0.04 10.20 10.13 1xpaA1 TRP 194 HE3 0.01 -0.04 -0.01 -0.04 7.59 7.51 1xpaA1 TRP 194 HZ2 0.01 0.13 0.02 -0.04 7.44 7.56 1xpaA1 TRP 194 HZ3 0.00 -0.03 -0.01 -0.04 7.13 7.05 1xpaA1 TRP 194 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.10 1xpaA1 GLY 195 H 0.14 0.31 -0.17 -0.55 8.43 8.15 1xpaA1 GLY 195 HA2 0.05 0.03 0.30 -0.51 4.01 3.88 1xpaA1 GLY 195 HA3 0.10 0.03 0.69 -0.51 4.01 4.32 1xpaA1 SER 196 H 0.12 0.13 0.01 -0.55 8.46 8.18 1xpaA1 SER 196 HA 0.04 0.09 0.45 -0.75 4.49 4.32 1xpaA1 SER 196 HB2 0.03 -0.06 0.25 -0.04 3.95 4.13 1xpaA1 SER 196 HB3 0.04 0.41 -0.12 -0.04 3.93 4.22 1xpaA1 GLN 197 H 0.04 0.17 0.16 -0.55 8.47 8.29 1xpaA1 GLN 197 HA 0.07 0.24 0.65 -0.75 4.36 4.57 1xpaA1 GLN 197 HB2 0.05 0.08 0.10 -0.04 2.15 2.34 1xpaA1 GLN 197 HB3 0.03 -0.06 0.22 -0.04 2.02 2.17 1xpaA1 GLN 197 HG2 0.03 0.04 -0.01 -0.04 2.40 2.42 1xpaA1 GLN 197 HG3 0.02 -0.02 -0.16 -0.04 2.39 2.19 1xpaA1 GLN 197 HE21 0.07 0.00 -0.00 -0.04 6.97 7.00 1xpaA1 GLN 197 HE22 0.05 0.07 -0.01 -0.04 7.69 7.75 1xpaA1 GLU 198 H 0.03 0.13 0.11 -0.55 8.60 8.32 1xpaA1 GLU 198 HA 0.01 0.10 0.36 -0.75 4.29 4.00 1xpaA1 GLU 198 HB2 0.01 0.08 -0.02 -0.04 2.09 2.12 1xpaA1 GLU 198 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 1xpaA1 GLU 198 HG2 0.02 0.06 0.08 -0.04 2.34 2.46 1xpaA1 GLU 198 HG3 0.03 -0.34 0.08 -0.04 2.34 2.07 1xpaA1 ALA 199 H 0.04 -0.02 -0.53 -0.55 8.40 7.35 1xpaA1 ALA 199 HA 0.04 0.09 0.35 -0.75 4.34 4.07 1xpaA1 ALA 199 HB3 0.10 0.03 -0.13 -0.04 1.41 1.36 1xpaA1 LEU 200 H 0.06 0.20 -0.41 -0.55 8.37 7.67 1xpaA1 LEU 200 HA -0.08 0.01 0.32 -0.75 4.35 3.84 1xpaA1 LEU 200 HB2 0.08 0.16 0.41 -0.04 1.64 2.25 1xpaA1 LEU 200 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 1xpaA1 LEU 200 HG 0.34 -0.05 0.05 -0.04 1.64 1.94 1xpaA1 LEU 200 HD13 -0.14 -0.01 0.05 -0.04 0.93 0.79 1xpaA1 LEU 200 HD23 0.24 -0.07 -0.03 -0.04 0.89 0.99 1xpaA1 GLU 201 H -0.02 0.40 -0.63 -0.55 8.60 7.80 1xpaA1 GLU 201 HA -0.09 0.03 0.45 -0.75 4.29 3.93 1xpaA1 GLU 201 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 1xpaA1 GLU 201 HB3 -0.03 0.15 0.20 -0.04 1.99 2.26 1xpaA1 GLU 201 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1xpaA1 GLU 201 HG3 -0.06 -0.03 -0.04 -0.04 2.34 2.18 1xpaA1 GLU 202 H -0.04 0.41 0.06 -0.55 8.60 8.48 1xpaA1 GLU 202 HA -0.05 -0.02 0.36 -0.75 4.29 3.83 1xpaA1 GLU 202 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.13 1xpaA1 GLU 202 HB3 0.01 0.13 0.15 -0.04 1.99 2.23 1xpaA1 GLU 202 HG2 0.03 0.03 -0.11 -0.04 2.34 2.26 1xpaA1 GLU 202 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.33 1xpaA1 ALA 203 H -0.18 0.40 -0.76 -0.55 8.40 7.31 1xpaA1 ALA 203 HA -0.44 0.00 0.44 -0.75 4.34 3.59 1xpaA1 ALA 203 HB3 -1.17 0.08 0.04 -0.04 1.41 0.31 1xpaA1 LYS 204 H -0.30 0.59 0.08 -0.55 8.42 8.23 1xpaA1 LYS 204 HA -0.23 0.02 0.35 -0.75 4.32 3.70 1xpaA1 LYS 204 HB2 -0.16 0.11 0.26 -0.04 1.87 2.03 1xpaA1 LYS 204 HB3 -0.12 -0.06 -0.01 -0.04 1.79 1.57 1xpaA1 LYS 204 HG2 -0.12 -0.06 0.12 -0.04 1.46 1.36 1xpaA1 LYS 204 HG3 -0.18 0.09 0.09 -0.04 1.46 1.42 1xpaA1 LYS 204 HD2 -0.11 -0.05 0.06 -0.04 1.69 1.56 1xpaA1 LYS 204 HD3 -0.10 -0.08 0.05 -0.04 1.68 1.52 1xpaA1 LYS 204 HE2 -0.13 0.17 0.18 -0.04 2.99 3.17 1xpaA1 LYS 204 HE3 -0.16 0.13 0.17 -0.04 2.99 3.08 1xpaA1 GLU 205 H -0.14 0.38 -0.63 -0.55 8.60 7.67 1xpaA1 GLU 205 HA -0.07 0.02 0.48 -0.75 4.29 3.97 1xpaA1 GLU 205 HB2 -0.05 0.11 0.04 -0.04 2.09 2.15 1xpaA1 GLU 205 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 1xpaA1 GLU 205 HG2 -0.08 -0.05 -0.03 -0.04 2.34 2.15 1xpaA1 GLU 205 HG3 -0.07 0.04 0.06 -0.04 2.34 2.33 1xpaA1 VAL 206 H -0.13 0.50 0.02 -0.55 8.24 8.08 1xpaA1 VAL 206 HA -0.02 -0.04 0.40 -0.75 4.13 3.72 1xpaA1 VAL 206 HB -0.04 0.08 0.22 -0.04 2.12 2.34 1xpaA1 VAL 206 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.72 1xpaA1 VAL 206 HG23 0.09 -0.03 0.06 -0.04 0.95 1.04 1xpaA1 ARG 207 H -0.13 0.40 -0.62 -0.55 8.46 7.57 1xpaA1 ARG 207 HA -0.01 0.09 0.70 -0.75 4.34 4.37 1xpaA1 ARG 207 HB2 -0.11 0.14 0.10 -0.04 1.90 1.99 1xpaA1 ARG 207 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.71 1xpaA1 ARG 207 HG2 -0.03 -0.03 -0.14 -0.04 1.67 1.42 1xpaA1 ARG 207 HG3 -0.21 0.03 -0.09 -0.04 1.67 1.36 1xpaA1 ARG 207 HD2 0.05 0.03 -0.00 -0.04 3.22 3.26 1xpaA1 ARG 207 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1xpaA1 GLN 208 H -0.06 0.35 -0.05 -0.55 8.47 8.15 1xpaA1 GLN 208 HA -0.03 0.10 0.68 -0.75 4.36 4.36 1xpaA1 GLN 208 HB2 -0.06 0.19 0.22 -0.04 2.15 2.46 1xpaA1 GLN 208 HB3 -0.04 -0.06 0.11 -0.04 2.02 1.99 1xpaA1 GLN 208 HG2 -0.03 -0.03 0.11 -0.04 2.40 2.41 1xpaA1 GLN 208 HG3 -0.04 0.01 0.02 -0.04 2.39 2.33 1xpaA1 GLN 208 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 1xpaA1 GLN 208 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.63 1xpaA1 GLU 209 H -0.02 0.16 -0.59 -0.55 8.60 7.60 1xpaA1 GLU 209 HA -0.01 0.10 0.78 -0.75 4.29 4.40 1xpaA1 GLU 209 HB2 -0.02 0.14 -0.01 -0.04 2.09 2.16 1xpaA1 GLU 209 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 1xpaA1 GLU 209 HG2 -0.00 -0.05 -0.03 -0.04 2.34 2.22 1xpaA1 GLU 209 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33 1xpaA1 ASN 210 H -0.00 0.19 -0.27 -0.55 8.53 7.89 1xpaA1 ASN 210 HA 0.00 0.14 0.50 -0.75 4.76 4.65 1xpaA1 ASN 210 HB2 0.01 0.17 0.14 -0.04 2.88 3.16 1xpaA1 ASN 210 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 1xpaA1 ASN 210 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 1xpaA1 ASN 210 HD22 0.02 -0.04 0.02 -0.04 7.74 7.69