============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 6 1.000 21.252 34.695 74.600 -99.200 -91.000 PHE 10 1.000 25.771 39.776 75.389 -99.200 -91.000 HIS 36 0.900 22.383 21.407 84.075 -99.200 -91.000 PHE 44 1.000 32.952 23.473 79.685 -99.200 -91.000 PHE 66 1.000 22.012 39.558 71.753 -99.200 -91.000 PHE 69 1.000 26.933 33.777 75.754 -99.200 -91.000 TYR 71 0.840 26.793 29.416 65.411 -99.200 -91.000 TRP 73 1.040 23.345 30.065 76.526 -99.200 -91.000 TRP6 73 1.020 24.850 29.542 78.274 -99.200 -91.000 TRP 79 1.040 26.241 20.714 69.750 -99.200 -91.000 TRP6 79 1.020 27.990 22.228 69.307 -99.200 -91.000 TYR 83 0.840 28.142 14.486 78.012 -99.200 -91.000 PHE 86 1.000 22.239 10.245 70.378 -99.200 -91.000 PHE 103 1.000 31.181 14.158 67.877 -99.200 -91.000 PHE 108 1.000 29.109 18.716 63.386 -99.200 -91.000 HIS 109 0.900 28.126 10.837 56.497 -99.200 -91.000 HIS 113 0.900 42.209 8.642 59.516 -99.200 -91.000 TYR 115 0.840 32.489 9.332 64.266 -99.200 -91.000 TYR 122 0.840 38.902 17.033 71.036 -99.200 -91.000 PHE 131 1.000 28.518 19.350 79.207 -99.200 -91.000 PHE 134 1.000 29.159 15.557 73.144 -99.200 -91.000 PHE 145 1.000 32.618 19.033 59.006 -99.200 -91.000 PHE 148 1.000 36.909 22.120 52.899 -99.200 -91.000 TRP 166 1.040 48.766 26.237 57.968 -99.200 -91.000 TRP6 166 1.020 47.208 24.460 57.986 -99.200 -91.000 TYR 172 0.840 41.721 34.715 67.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dviA1 GLU 98 HA 0.04 -0.02 0.20 -0.75 4.29 3.75 1dviA1 GLU 98 HB2 0.03 0.05 0.06 -0.04 2.09 2.19 1dviA1 GLU 98 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 1dviA1 GLU 98 HG2 0.05 -0.06 0.06 -0.04 2.34 2.34 1dviA1 GLU 98 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 1dviA1 GLU 99 H 0.05 0.29 0.13 -0.55 8.60 8.53 1dviA1 GLU 99 HA 0.09 0.12 0.54 -0.75 4.29 4.28 1dviA1 GLU 99 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 1dviA1 GLU 99 HB3 0.05 0.03 0.00 -0.04 1.99 2.04 1dviA1 GLU 99 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 1dviA1 GLU 99 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 1dviA1 GLU 100 H 0.08 0.18 0.04 -0.55 8.60 8.35 1dviA1 GLU 100 HA 0.19 0.10 0.46 -0.75 4.29 4.29 1dviA1 GLU 100 HB2 0.09 0.05 0.10 -0.04 2.09 2.30 1dviA1 GLU 100 HB3 0.09 0.01 0.10 -0.04 1.99 2.14 1dviA1 GLU 100 HG2 0.13 0.01 -0.26 -0.04 2.34 2.18 1dviA1 GLU 100 HG3 0.22 -0.01 0.03 -0.04 2.34 2.54 1dviA1 ARG 101 H 0.09 0.08 -0.50 -0.55 8.46 7.59 1dviA1 ARG 101 HA 0.08 0.06 0.39 -0.75 4.34 4.13 1dviA1 ARG 101 HB2 0.05 0.01 0.03 -0.04 1.90 1.95 1dviA1 ARG 101 HB3 0.06 0.02 0.04 -0.04 1.80 1.88 1dviA1 ARG 101 HG2 0.05 0.06 -0.34 -0.04 1.67 1.40 1dviA1 ARG 101 HG3 0.04 -0.03 -0.08 -0.04 1.67 1.55 1dviA1 ARG 101 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1dviA1 ARG 101 HD3 0.04 0.01 0.03 -0.04 3.22 3.25 1dviA1 GLN 102 H 0.10 0.61 0.00 -0.55 8.47 8.64 1dviA1 GLN 102 HA 0.07 0.04 0.47 -0.75 4.36 4.18 1dviA1 GLN 102 HB2 0.11 0.09 0.19 -0.04 2.15 2.50 1dviA1 GLN 102 HB3 0.11 -0.01 -0.01 -0.04 2.02 2.07 1dviA1 GLN 102 HG2 0.06 -0.03 0.06 -0.04 2.40 2.44 1dviA1 GLN 102 HG3 0.06 0.04 0.07 -0.04 2.39 2.52 1dviA1 GLN 102 HE21 0.05 0.01 -0.01 -0.04 6.97 6.99 1dviA1 GLN 102 HE22 0.05 -0.02 0.00 -0.04 7.69 7.69 1dviA1 PHE 103 H 0.26 0.43 -0.42 -0.55 8.34 8.06 1dviA1 PHE 103 HA 0.06 0.07 0.56 -0.75 4.62 4.56 1dviA1 PHE 103 HB2 0.08 0.06 0.07 -0.04 3.15 3.32 1dviA1 PHE 103 HB3 0.10 0.08 0.11 -0.04 3.06 3.31 1dviA1 PHE 103 HD2 0.01 0.03 -0.06 -0.04 7.28 7.22 1dviA1 PHE 103 HE2 -0.66 0.01 -0.06 -0.04 7.38 6.64 1dviA1 PHE 103 HZ -0.05 -0.01 -0.18 -0.04 7.32 7.04 1dviA1 ARG 104 H 0.20 0.63 -0.00 -0.55 8.46 8.73 1dviA1 ARG 104 HA 0.20 -0.00 0.48 -0.75 4.34 4.26 1dviA1 ARG 104 HB2 0.08 0.11 0.17 -0.04 1.90 2.22 1dviA1 ARG 104 HB3 0.04 -0.04 0.02 -0.04 1.80 1.77 1dviA1 ARG 104 HG2 0.24 -0.08 0.06 -0.04 1.67 1.86 1dviA1 ARG 104 HG3 0.27 0.33 0.12 -0.04 1.67 2.35 1dviA1 ARG 104 HD2 0.04 -0.02 -0.06 -0.04 3.22 3.14 1dviA1 ARG 104 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1dviA1 LYS 105 H 0.03 0.48 -0.32 -0.55 8.42 8.05 1dviA1 LYS 105 HA -0.02 0.01 0.40 -0.75 4.32 3.96 1dviA1 LYS 105 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1dviA1 LYS 105 HB3 0.01 0.15 0.14 -0.04 1.79 2.06 1dviA1 LYS 105 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.24 1dviA1 LYS 105 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.38 1dviA1 LYS 105 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1dviA1 LYS 105 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1dviA1 LYS 105 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1dviA1 LYS 105 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1dviA1 LEU 106 H -0.08 0.39 -0.23 -0.55 8.37 7.90 1dviA1 LEU 106 HA -0.12 0.02 0.39 -0.75 4.35 3.89 1dviA1 LEU 106 HB2 -0.04 0.07 0.15 -0.04 1.64 1.78 1dviA1 LEU 106 HB3 -0.26 0.13 0.22 -0.04 1.64 1.68 1dviA1 LEU 106 HG -0.24 -0.05 -0.02 -0.04 1.64 1.29 1dviA1 LEU 106 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1dviA1 LEU 106 HD23 -0.53 -0.01 -0.19 -0.04 0.89 0.11 1dviA1 PHE 107 H -0.27 0.64 -0.17 -0.55 8.34 7.98 1dviA1 PHE 107 HA -0.46 -0.02 0.39 -0.75 4.62 3.78 1dviA1 PHE 107 HB2 -0.63 0.01 0.06 -0.04 3.15 2.54 1dviA1 PHE 107 HB3 -0.18 0.12 0.15 -0.04 3.06 3.10 1dviA1 PHE 107 HD2 -0.12 0.05 -0.14 -0.04 7.28 7.03 1dviA1 PHE 107 HE2 -0.01 0.05 -0.16 -0.04 7.38 7.22 1dviA1 PHE 107 HZ 0.05 0.18 0.00 -0.04 7.32 7.51 1dviA1 VAL 108 H -0.02 0.61 -0.13 -0.55 8.24 8.15 1dviA1 VAL 108 HA -0.15 -0.00 0.38 -0.75 4.13 3.60 1dviA1 VAL 108 HB -0.05 0.08 0.17 -0.04 2.12 2.28 1dviA1 VAL 108 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.73 1dviA1 VAL 108 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 1dviA1 GLN 109 H -0.16 0.53 -0.21 -0.55 8.47 8.09 1dviA1 GLN 109 HA -0.14 0.02 0.38 -0.75 4.36 3.87 1dviA1 GLN 109 HB2 -0.09 -0.00 0.09 -0.04 2.15 2.11 1dviA1 GLN 109 HB3 -0.13 0.09 0.09 -0.04 2.02 2.03 1dviA1 GLN 109 HG2 -0.10 0.00 -0.11 -0.04 2.40 2.15 1dviA1 GLN 109 HG3 -0.08 -0.05 0.06 -0.04 2.39 2.28 1dviA1 GLN 109 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 1dviA1 GLN 109 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.55 1dviA1 LEU 110 H -0.35 0.42 -0.19 -0.55 8.37 7.71 1dviA1 LEU 110 HA -0.24 0.05 0.54 -0.75 4.35 3.94 1dviA1 LEU 110 HB2 -0.35 0.02 0.05 -0.04 1.64 1.31 1dviA1 LEU 110 HB3 -0.59 0.02 0.10 -0.04 1.64 1.12 1dviA1 LEU 110 HG -0.51 -0.05 -0.33 -0.04 1.64 0.71 1dviA1 LEU 110 HD13 -0.20 0.00 -0.06 -0.04 0.93 0.63 1dviA1 LEU 110 HD23 -0.75 -0.02 -0.11 -0.04 0.89 -0.04 1dviA1 ALA 111 H -0.72 0.75 -0.03 -0.55 8.40 7.86 1dviA1 ALA 111 HA -0.42 -0.02 0.13 -0.75 4.34 3.28 1dviA1 ALA 111 HB3 -0.93 -0.05 -0.21 -0.04 1.41 0.18 1dviA1 GLY 112 H -0.28 0.45 -0.23 -0.55 8.43 7.83 1dviA1 GLY 112 HA2 -0.13 0.11 0.30 -0.51 4.01 3.78 1dviA1 GLY 112 HA3 -0.13 0.02 0.40 -0.51 4.01 3.80 1dviA1 ASP 113 H -0.07 0.14 0.18 -0.55 8.40 8.10 1dviA1 ASP 113 HA -0.05 0.08 0.23 -0.75 4.63 4.13 1dviA1 ASP 113 HB2 -0.04 -0.01 0.11 -0.04 2.71 2.73 1dviA1 ASP 113 HB3 -0.03 0.03 0.04 -0.04 2.70 2.69 1dviA1 ASP 114 H -0.06 0.18 -0.15 -0.55 8.40 7.82 1dviA1 ASP 114 HA -0.02 0.25 0.93 -0.75 4.63 5.04 1dviA1 ASP 114 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 1dviA1 ASP 114 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.64 1dviA1 MET 115 H -0.07 0.51 -0.41 -0.55 8.47 7.95 1dviA1 MET 115 HA -0.06 0.08 0.18 -0.75 4.52 3.96 1dviA1 MET 115 HB2 0.04 0.13 -0.14 -0.04 2.15 2.14 1dviA1 MET 115 HB3 0.10 -0.10 0.12 -0.04 2.03 2.10 1dviA1 MET 115 HG2 0.00 0.03 -0.06 -0.04 2.63 2.56 1dviA1 MET 115 HG3 -0.01 0.06 -0.36 -0.04 2.56 2.21 1dviA1 MET 115 HE3 0.03 -0.02 -0.00 -0.04 2.10 2.06 1dviA1 GLU 116 H -0.06 0.17 -0.54 -0.55 8.60 7.62 1dviA1 GLU 116 HA 0.10 0.19 0.70 -0.75 4.29 4.52 1dviA1 GLU 116 HB2 0.02 0.01 -0.19 -0.04 2.09 1.89 1dviA1 GLU 116 HB3 0.05 -0.12 -0.31 -0.04 1.99 1.57 1dviA1 GLU 116 HG2 0.14 0.01 -0.14 -0.04 2.34 2.31 1dviA1 GLU 116 HG3 0.07 0.16 -0.39 -0.04 2.34 2.14 1dviA1 VAL 117 H 0.02 0.66 0.21 -0.55 8.24 8.58 1dviA1 VAL 117 HA -0.19 0.20 0.77 -0.75 4.13 4.15 1dviA1 VAL 117 HB -0.04 -0.07 0.18 -0.04 2.12 2.15 1dviA1 VAL 117 HG13 -0.18 0.03 -0.15 -0.04 0.97 0.63 1dviA1 VAL 117 HG23 -0.68 0.03 -0.13 -0.04 0.95 0.12 1dviA1 SER 118 H -0.07 0.24 0.18 -0.55 8.46 8.26 1dviA1 SER 118 HA 0.01 0.23 0.75 -0.75 4.49 4.73 1dviA1 SER 118 HB2 0.00 0.00 0.16 -0.04 3.95 4.08 1dviA1 SER 118 HB3 -0.02 0.18 0.09 -0.04 3.93 4.14 1dviA1 ALA 119 H 0.02 0.28 0.18 -0.55 8.40 8.33 1dviA1 ALA 119 HA 0.04 0.13 0.24 -0.75 4.34 4.00 1dviA1 ALA 119 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1dviA1 THR 120 H 0.01 0.10 -0.16 -0.55 8.28 7.68 1dviA1 THR 120 HA 0.02 0.08 0.43 -0.75 4.39 4.17 1dviA1 THR 120 HB -0.01 0.01 0.03 -0.04 4.32 4.32 1dviA1 THR 120 HG23 0.00 0.03 -0.04 -0.04 1.22 1.16 1dviA1 GLU 121 H -0.03 0.06 -0.26 -0.55 8.60 7.83 1dviA1 GLU 121 HA -0.05 0.11 0.51 -0.75 4.29 4.11 1dviA1 GLU 121 HB2 -0.10 -0.10 0.17 -0.04 2.09 2.02 1dviA1 GLU 121 HB3 -0.15 0.11 0.01 -0.04 1.99 1.91 1dviA1 GLU 121 HG2 -0.10 0.10 0.08 -0.04 2.34 2.38 1dviA1 GLU 121 HG3 -0.06 -0.16 0.03 -0.04 2.34 2.10 1dviA1 LEU 122 H -0.00 0.55 -0.16 -0.55 8.37 8.21 1dviA1 LEU 122 HA 0.07 0.04 0.36 -0.75 4.35 4.07 1dviA1 LEU 122 HB2 0.10 0.03 -0.02 -0.04 1.64 1.71 1dviA1 LEU 122 HB3 0.06 0.06 0.09 -0.04 1.64 1.81 1dviA1 LEU 122 HG 0.06 -0.04 -0.22 -0.04 1.64 1.40 1dviA1 LEU 122 HD13 0.32 -0.00 -0.04 -0.04 0.93 1.17 1dviA1 LEU 122 HD23 0.12 0.01 -0.08 -0.04 0.89 0.90 1dviA1 MET 123 H 0.03 0.57 -0.15 -0.55 8.47 8.37 1dviA1 MET 123 HA 0.03 -0.04 0.29 -0.75 4.52 4.05 1dviA1 MET 123 HB2 0.07 -0.04 0.03 -0.04 2.15 2.17 1dviA1 MET 123 HB3 0.04 0.10 0.15 -0.04 2.03 2.28 1dviA1 MET 123 HG2 0.07 0.03 -0.25 -0.04 2.63 2.43 1dviA1 MET 123 HG3 0.12 0.12 -0.06 -0.04 2.56 2.70 1dviA1 MET 123 HE3 0.04 0.01 0.01 -0.04 2.10 2.11 1dviA1 ASN 124 H 0.02 0.42 -0.31 -0.55 8.53 8.12 1dviA1 ASN 124 HA 0.04 0.00 0.35 -0.75 4.76 4.40 1dviA1 ASN 124 HB2 -0.01 0.13 0.21 -0.04 2.88 3.17 1dviA1 ASN 124 HB3 0.00 0.00 -0.08 -0.04 2.79 2.67 1dviA1 ASN 124 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 1dviA1 ASN 124 HD22 0.01 0.34 0.13 -0.04 7.74 8.18 1dviA1 ILE 125 H 0.03 0.49 -0.11 -0.55 8.25 8.11 1dviA1 ILE 125 HA 0.08 0.08 0.58 -0.75 4.18 4.16 1dviA1 ILE 125 HB -0.03 0.05 0.09 -0.04 1.89 1.97 1dviA1 ILE 125 HG12 0.32 -0.04 -0.04 -0.04 1.49 1.70 1dviA1 ILE 125 HG13 0.07 0.00 0.05 -0.04 1.21 1.29 1dviA1 ILE 125 HG23 0.17 0.03 0.03 -0.04 0.93 1.11 1dviA1 ILE 125 HD13 -0.32 0.00 -0.04 -0.04 0.88 0.47 1dviA1 LEU 126 H 0.03 0.64 -0.07 -0.55 8.37 8.42 1dviA1 LEU 126 HA 0.01 0.03 0.38 -0.75 4.35 4.01 1dviA1 LEU 126 HB2 -0.36 0.11 0.13 -0.04 1.64 1.48 1dviA1 LEU 126 HB3 -1.27 -0.10 0.01 -0.04 1.64 0.24 1dviA1 LEU 126 HG -0.02 0.16 0.02 -0.04 1.64 1.77 1dviA1 LEU 126 HD13 -0.50 -0.03 -0.11 -0.04 0.93 0.25 1dviA1 LEU 126 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.68 1dviA1 ASN 127 H 0.06 0.60 -0.13 -0.55 8.53 8.51 1dviA1 ASN 127 HA 0.21 -0.05 0.51 -0.75 4.76 4.67 1dviA1 ASN 127 HB2 0.09 0.16 0.14 -0.04 2.88 3.24 1dviA1 ASN 127 HB3 0.11 -0.01 0.08 -0.04 2.79 2.92 1dviA1 ASN 127 HD21 0.17 0.30 0.15 -0.04 7.03 7.61 1dviA1 ASN 127 HD22 0.11 0.01 -0.02 -0.04 7.74 7.79 1dviA1 LYS 128 H 0.10 0.34 -0.42 -0.55 8.42 7.89 1dviA1 LYS 128 HA 0.08 0.05 0.59 -0.75 4.32 4.29 1dviA1 LYS 128 HB2 0.11 0.12 0.14 -0.04 1.87 2.20 1dviA1 LYS 128 HB3 0.08 -0.04 0.02 -0.04 1.79 1.81 1dviA1 LYS 128 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 1dviA1 LYS 128 HG3 0.06 0.33 0.12 -0.04 1.46 1.93 1dviA1 LYS 128 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1dviA1 LYS 128 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 1dviA1 LYS 128 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1dviA1 LYS 128 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1dviA1 VAL 129 H 0.16 0.41 -0.13 -0.55 8.24 8.13 1dviA1 VAL 129 HA 0.24 0.04 0.42 -0.75 4.13 4.09 1dviA1 VAL 129 HB 0.15 0.18 0.21 -0.04 2.12 2.62 1dviA1 VAL 129 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.78 1dviA1 VAL 129 HG23 0.20 0.06 0.03 -0.04 0.95 1.20 1dviA1 VAL 130 H 0.19 0.40 -0.14 -0.55 8.24 8.14 1dviA1 VAL 130 HA 0.06 0.07 0.25 -0.75 4.13 3.75 1dviA1 VAL 130 HB 0.14 0.04 -0.02 -0.04 2.12 2.24 1dviA1 VAL 130 HG13 0.44 0.04 -0.02 -0.04 0.97 1.39 1dviA1 VAL 130 HG23 0.16 0.04 -0.00 -0.04 0.95 1.10 1dviA1 THR 131 H 0.10 0.43 -0.18 -0.55 8.28 8.07 1dviA1 THR 131 HA 0.04 0.01 0.30 -0.75 4.39 3.99 1dviA1 THR 131 HB 0.05 0.07 0.13 -0.04 4.32 4.53 1dviA1 THR 131 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.16 1dviA1 ARG 132 H 0.05 0.45 -0.47 -0.55 8.46 7.95 1dviA1 ARG 132 HA -0.09 0.04 0.60 -0.75 4.34 4.13 1dviA1 ARG 132 HB2 -0.06 0.10 0.11 -0.04 1.90 2.01 1dviA1 ARG 132 HB3 -0.23 -0.10 0.15 -0.04 1.80 1.57 1dviA1 ARG 132 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 1dviA1 ARG 132 HG3 0.03 0.17 0.05 -0.04 1.67 1.87 1dviA1 ARG 132 HD2 0.09 -0.00 -0.07 -0.04 3.22 3.20 1dviA1 ARG 132 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 1dviA1 HIS 133 H 0.04 0.47 -0.48 -0.55 8.41 7.88 1dviA1 HIS 133 HA -0.04 0.11 0.79 -0.75 4.63 4.74 1dviA1 HIS 133 HB2 -0.14 0.01 0.15 -0.04 3.26 3.24 1dviA1 HIS 133 HB3 -0.12 -0.14 0.13 -0.04 3.20 3.03 1dviA1 HIS 133 HD2 -0.05 -0.05 0.01 -0.04 6.97 6.83 1dviA1 HIS 133 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.61 1dviA1 PRO 134 HA 0.02 0.15 0.34 -0.51 4.44 4.44 1dviA1 PRO 134 HB2 0.01 -0.02 0.07 -0.04 2.28 2.29 1dviA1 PRO 134 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1dviA1 PRO 134 HG2 -0.01 -0.02 -0.03 -0.04 2.03 1.93 1dviA1 PRO 134 HG3 -0.01 0.02 0.03 -0.04 2.03 2.02 1dviA1 PRO 134 HD2 -0.06 0.13 -0.08 -0.04 3.68 3.64 1dviA1 PRO 134 HD3 -0.04 0.31 -0.15 -0.04 3.65 3.73 1dviA1 ASP 135 H 0.02 0.08 -0.62 -0.55 8.40 7.34 1dviA1 ASP 135 HA 0.02 0.12 0.60 -0.75 4.63 4.62 1dviA1 ASP 135 HB2 0.02 0.00 -0.04 -0.04 2.71 2.65 1dviA1 ASP 135 HB3 0.02 -0.03 0.02 -0.04 2.70 2.68 1dviA1 LEU 136 H -0.02 0.59 -0.03 -0.55 8.37 8.36 1dviA1 LEU 136 HA 0.08 0.08 0.81 -0.75 4.35 4.57 1dviA1 LEU 136 HB2 -0.23 0.06 0.18 -0.04 1.64 1.60 1dviA1 LEU 136 HB3 -0.54 -0.12 0.06 -0.04 1.64 1.00 1dviA1 LEU 136 HG -0.18 0.03 0.04 -0.04 1.64 1.49 1dviA1 LEU 136 HD13 -1.01 -0.01 -0.02 -0.04 0.93 -0.15 1dviA1 LEU 136 HD23 -0.35 -0.00 -0.05 -0.04 0.89 0.45 1dviA1 LYS 137 H 0.16 0.56 0.29 -0.55 8.42 8.88 1dviA1 LYS 137 HA 0.06 0.15 0.69 -0.75 4.32 4.47 1dviA1 LYS 137 HB2 0.09 0.14 0.13 -0.04 1.87 2.19 1dviA1 LYS 137 HB3 0.09 -0.18 -0.05 -0.04 1.79 1.62 1dviA1 LYS 137 HG2 0.05 -0.10 0.01 -0.04 1.46 1.38 1dviA1 LYS 137 HG3 0.04 0.09 0.01 -0.04 1.46 1.56 1dviA1 LYS 137 HD2 0.04 0.29 0.04 -0.04 1.69 2.01 1dviA1 LYS 137 HD3 0.04 -0.14 -0.08 -0.04 1.68 1.46 1dviA1 LYS 137 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 1dviA1 LYS 137 HE3 0.02 0.07 0.01 -0.04 2.99 3.04 1dviA1 THR 138 H 0.06 0.39 0.19 -0.55 8.28 8.37 1dviA1 THR 138 HA 0.05 -0.04 0.52 -0.75 4.39 4.17 1dviA1 THR 138 HB 0.10 -0.05 0.16 -0.04 4.32 4.49 1dviA1 THR 138 HG23 0.14 0.08 -0.31 -0.04 1.22 1.09 1dviA1 ASP 139 H 0.00 0.12 0.17 -0.55 8.40 8.14 1dviA1 ASP 139 HA 0.03 0.19 0.65 -0.75 4.63 4.75 1dviA1 ASP 139 HB2 0.02 0.04 0.17 -0.04 2.71 2.89 1dviA1 ASP 139 HB3 0.02 0.01 0.11 -0.04 2.70 2.79 1dviA1 GLY 140 H 0.01 -0.12 -0.38 -0.55 8.43 7.39 1dviA1 GLY 140 HA2 0.14 0.05 0.18 -0.51 4.01 3.87 1dviA1 GLY 140 HA3 0.09 0.27 0.72 -0.51 4.01 4.58 1dviA1 PHE 141 H 0.38 0.23 0.07 -0.55 8.34 8.47 1dviA1 PHE 141 HA 0.05 0.09 0.83 -0.75 4.62 4.84 1dviA1 PHE 141 HB2 0.08 0.05 0.15 -0.04 3.15 3.39 1dviA1 PHE 141 HB3 0.06 0.04 0.01 -0.04 3.06 3.12 1dviA1 PHE 141 HD2 0.08 -0.01 -0.12 -0.04 7.28 7.19 1dviA1 PHE 141 HE2 0.11 0.06 -0.09 -0.04 7.38 7.41 1dviA1 PHE 141 HZ -0.29 0.06 -0.11 -0.04 7.32 6.93 1dviA1 GLY 142 H 0.09 0.11 0.01 -0.55 8.43 8.09 1dviA1 GLY 142 HA2 0.09 0.25 0.67 -0.51 4.01 4.51 1dviA1 GLY 142 HA3 0.06 0.03 0.30 -0.51 4.01 3.90 1dviA1 ILE 143 H 0.05 0.23 0.15 -0.55 8.25 8.14 1dviA1 ILE 143 HA 0.06 0.11 0.37 -0.75 4.18 3.97 1dviA1 ILE 143 HB 0.04 0.07 0.11 -0.04 1.89 2.07 1dviA1 ILE 143 HG12 0.03 0.07 -0.00 -0.04 1.49 1.54 1dviA1 ILE 143 HG13 0.03 -0.00 -0.07 -0.04 1.21 1.13 1dviA1 ILE 143 HG23 0.03 0.02 0.03 -0.04 0.93 0.97 1dviA1 ILE 143 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 1dviA1 ASP 144 H 0.04 0.09 -0.13 -0.55 8.40 7.85 1dviA1 ASP 144 HA 0.02 0.13 0.36 -0.75 4.63 4.38 1dviA1 ASP 144 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 1dviA1 ASP 144 HB3 0.01 0.11 -0.02 -0.04 2.70 2.76 1dviA1 THR 145 H 0.06 0.05 -0.24 -0.55 8.28 7.60 1dviA1 THR 145 HA 0.06 0.15 0.44 -0.75 4.39 4.28 1dviA1 THR 145 HB 0.13 -0.01 0.04 -0.04 4.32 4.45 1dviA1 THR 145 HG23 0.12 0.02 -0.09 -0.04 1.22 1.22 1dviA1 SER 146 H 0.11 0.36 -0.27 -0.55 8.46 8.11 1dviA1 SER 146 HA 0.11 0.04 0.48 -0.75 4.49 4.37 1dviA1 SER 146 HB2 0.07 0.03 0.14 -0.04 3.95 4.15 1dviA1 SER 146 HB3 0.07 0.04 0.09 -0.04 3.93 4.09 1dviA1 ARG 147 H 0.04 0.72 -0.01 -0.55 8.46 8.67 1dviA1 ARG 147 HA 0.02 -0.06 0.39 -0.75 4.34 3.94 1dviA1 ARG 147 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 1dviA1 ARG 147 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 1dviA1 ARG 147 HG2 0.03 -0.14 0.07 -0.04 1.67 1.59 1dviA1 ARG 147 HG3 0.03 0.24 0.07 -0.04 1.67 1.97 1dviA1 ARG 147 HD2 0.02 0.06 -0.00 -0.04 3.22 3.26 1dviA1 ARG 147 HD3 0.02 0.00 0.01 -0.04 3.22 3.22 1dviA1 SER 148 H 0.01 0.44 -0.24 -0.55 8.46 8.13 1dviA1 SER 148 HA -0.07 0.14 0.42 -0.75 4.49 4.23 1dviA1 SER 148 HB2 -0.01 0.06 0.13 -0.04 3.95 4.09 1dviA1 SER 148 HB3 0.02 0.08 0.16 -0.04 3.93 4.15 1dviA1 MET 149 H 0.04 0.40 -0.26 -0.55 8.47 8.10 1dviA1 MET 149 HA 0.04 0.06 0.45 -0.75 4.52 4.31 1dviA1 MET 149 HB2 0.09 0.06 0.14 -0.04 2.15 2.40 1dviA1 MET 149 HB3 0.09 -0.05 -0.08 -0.04 2.03 1.96 1dviA1 MET 149 HG2 0.09 -0.00 0.00 -0.04 2.63 2.67 1dviA1 MET 149 HG3 0.10 0.17 0.04 -0.04 2.56 2.83 1dviA1 MET 149 HE3 0.28 0.01 -0.17 -0.04 2.10 2.18 1dviA1 VAL 150 H 0.03 0.56 -0.10 -0.55 8.24 8.18 1dviA1 VAL 150 HA 0.08 -0.02 0.32 -0.75 4.13 3.76 1dviA1 VAL 150 HB 0.02 0.11 0.15 -0.04 2.12 2.37 1dviA1 VAL 150 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.79 1dviA1 VAL 150 HG23 0.07 -0.02 -0.11 -0.04 0.95 0.85 1dviA1 ALA 151 H -0.10 0.61 -0.21 -0.55 8.40 8.16 1dviA1 ALA 151 HA -0.38 -0.04 0.27 -0.75 4.34 3.44 1dviA1 ALA 151 HB3 -0.57 0.01 -0.08 -0.04 1.41 0.74 1dviA1 VAL 152 H -0.08 0.42 -0.11 -0.55 8.24 7.92 1dviA1 VAL 152 HA -0.04 0.21 0.52 -0.75 4.13 4.07 1dviA1 VAL 152 HB 0.02 -0.03 0.10 -0.04 2.12 2.16 1dviA1 VAL 152 HG13 -0.05 0.01 0.08 -0.04 0.97 0.97 1dviA1 VAL 152 HG23 0.03 0.02 -0.06 -0.04 0.95 0.89 1dviA1 MET 153 H 0.03 0.30 -0.56 -0.55 8.47 7.70 1dviA1 MET 153 HA 0.09 0.15 0.80 -0.75 4.52 4.81 1dviA1 MET 153 HB2 0.10 0.11 0.04 -0.04 2.15 2.36 1dviA1 MET 153 HB3 0.13 -0.16 0.01 -0.04 2.03 1.96 1dviA1 MET 153 HG2 0.11 0.12 -0.06 -0.04 2.63 2.76 1dviA1 MET 153 HG3 0.13 -0.12 -0.05 -0.04 2.56 2.48 1dviA1 MET 153 HE3 0.15 0.00 -0.23 -0.04 2.10 1.98 1dviA1 ASP 154 H 0.06 0.47 -0.18 -0.55 8.40 8.21 1dviA1 ASP 154 HA 0.11 -0.08 0.49 -0.75 4.63 4.40 1dviA1 ASP 154 HB2 0.13 0.10 -0.08 -0.04 2.71 2.82 1dviA1 ASP 154 HB3 0.25 0.22 0.18 -0.04 2.70 3.31 1dviA1 SER 155 H 0.07 0.45 0.16 -0.55 8.46 8.60 1dviA1 SER 155 HA 0.06 0.17 0.24 -0.75 4.49 4.20 1dviA1 SER 155 HB2 0.02 -0.10 0.04 -0.04 3.95 3.87 1dviA1 SER 155 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 1dviA1 ASP 156 H 0.06 0.02 -0.18 -0.55 8.40 7.75 1dviA1 ASP 156 HA 0.02 0.29 0.91 -0.75 4.63 5.10 1dviA1 ASP 156 HB2 0.02 0.05 0.17 -0.04 2.71 2.92 1dviA1 ASP 156 HB3 0.03 -0.00 0.04 -0.04 2.70 2.72 1dviA1 THR 157 H 0.07 0.46 -0.46 -0.55 8.28 7.80 1dviA1 THR 157 HA 0.06 0.06 0.31 -0.75 4.39 4.07 1dviA1 THR 157 HB -0.17 -0.03 0.16 -0.04 4.32 4.24 1dviA1 THR 157 HG23 -0.10 0.04 -0.02 -0.04 1.22 1.10 1dviA1 THR 158 H 0.06 0.03 -0.27 -0.55 8.28 7.55 1dviA1 THR 158 HA 0.02 0.21 0.61 -0.75 4.39 4.48 1dviA1 THR 158 HB 0.04 0.01 0.12 -0.04 4.32 4.44 1dviA1 THR 158 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 1dviA1 GLY 159 H 0.11 0.05 -0.43 -0.55 8.43 7.62 1dviA1 GLY 159 HA2 0.19 0.04 0.24 -0.51 4.01 3.97 1dviA1 GLY 159 HA3 0.08 0.13 0.39 -0.51 4.01 4.10 1dviA1 LYS 160 H 0.08 0.10 -0.60 -0.55 8.42 7.45 1dviA1 LYS 160 HA 0.07 0.15 0.67 -0.75 4.32 4.46 1dviA1 LYS 160 HB2 0.05 0.02 -0.26 -0.04 1.87 1.64 1dviA1 LYS 160 HB3 0.04 -0.02 -0.31 -0.04 1.79 1.47 1dviA1 LYS 160 HG2 0.03 -0.12 -0.05 -0.04 1.46 1.29 1dviA1 LYS 160 HG3 0.04 0.05 -0.56 -0.04 1.46 0.95 1dviA1 LYS 160 HD2 0.02 0.06 -0.18 -0.04 1.69 1.55 1dviA1 LYS 160 HD3 -0.00 -0.02 -0.28 -0.04 1.68 1.34 1dviA1 LYS 160 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1dviA1 LYS 160 HE3 0.01 -0.12 -0.03 -0.04 2.99 2.80 1dviA1 LEU 161 H 0.09 0.67 0.18 -0.55 8.37 8.76 1dviA1 LEU 161 HA 0.14 0.08 0.79 -0.75 4.35 4.61 1dviA1 LEU 161 HB2 0.17 0.11 0.19 -0.04 1.64 2.07 1dviA1 LEU 161 HB3 0.29 -0.02 -0.01 -0.04 1.64 1.87 1dviA1 LEU 161 HG 0.20 -0.01 -0.21 -0.04 1.64 1.58 1dviA1 LEU 161 HD13 0.12 0.02 -0.27 -0.04 0.93 0.76 1dviA1 LEU 161 HD23 0.26 0.01 -0.11 -0.04 0.89 1.01 1dviA1 GLY 162 H 0.14 0.11 0.22 -0.55 8.43 8.35 1dviA1 GLY 162 HA2 0.27 0.33 0.75 -0.51 4.01 4.85 1dviA1 GLY 162 HA3 0.15 0.04 0.40 -0.51 4.01 4.09 1dviA1 PHE 163 H 0.10 0.26 0.18 -0.55 8.34 8.33 1dviA1 PHE 163 HA -1.08 0.10 0.33 -0.75 4.62 3.21 1dviA1 PHE 163 HB2 -0.59 0.10 0.16 -0.04 3.15 2.78 1dviA1 PHE 163 HB3 -0.21 -0.06 0.14 -0.04 3.06 2.89 1dviA1 PHE 163 HD2 -0.80 -0.00 -0.05 -0.04 7.28 6.39 1dviA1 PHE 163 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.24 1dviA1 PHE 163 HZ 0.15 0.01 -0.02 -0.04 7.32 7.42 1dviA1 GLU 164 H 0.11 0.10 -0.09 -0.55 8.60 8.18 1dviA1 GLU 164 HA -0.08 0.11 0.48 -0.75 4.29 4.04 1dviA1 GLU 164 HB2 0.06 -0.04 0.09 -0.04 2.09 2.15 1dviA1 GLU 164 HB3 0.03 0.08 -0.01 -0.04 1.99 2.04 1dviA1 GLU 164 HG2 0.17 -0.05 0.05 -0.04 2.34 2.46 1dviA1 GLU 164 HG3 0.07 0.07 0.03 -0.04 2.34 2.47 1dviA1 GLU 165 H 0.08 0.04 -0.11 -0.55 8.60 8.06 1dviA1 GLU 165 HA 0.08 0.12 0.49 -0.75 4.29 4.23 1dviA1 GLU 165 HB2 0.15 -0.09 0.18 -0.04 2.09 2.29 1dviA1 GLU 165 HB3 0.13 0.15 0.04 -0.04 1.99 2.27 1dviA1 GLU 165 HG2 0.06 0.18 0.20 -0.04 2.34 2.73 1dviA1 GLU 165 HG3 0.07 -0.10 0.13 -0.04 2.34 2.40 1dviA1 PHE 166 H 0.26 0.63 -0.20 -0.55 8.34 8.47 1dviA1 PHE 166 HA 0.14 0.02 0.30 -0.75 4.62 4.32 1dviA1 PHE 166 HB2 0.21 -0.00 -0.06 -0.04 3.15 3.26 1dviA1 PHE 166 HB3 0.15 0.10 -0.06 -0.04 3.06 3.21 1dviA1 PHE 166 HD2 0.19 0.02 -0.11 -0.04 7.28 7.33 1dviA1 PHE 166 HE2 -0.18 0.01 -0.09 -0.04 7.38 7.08 1dviA1 PHE 166 HZ -0.98 0.03 -0.08 -0.04 7.32 6.25 1dviA1 LYS 167 H 0.00 0.42 -0.27 -0.55 8.42 8.02 1dviA1 LYS 167 HA -0.21 0.00 0.45 -0.75 4.32 3.80 1dviA1 LYS 167 HB2 -0.34 0.12 0.15 -0.04 1.87 1.77 1dviA1 LYS 167 HB3 -0.18 0.08 0.21 -0.04 1.79 1.86 1dviA1 LYS 167 HG2 -0.40 -0.03 -0.11 -0.04 1.46 0.88 1dviA1 LYS 167 HG3 -0.74 -0.03 0.00 -0.04 1.46 0.65 1dviA1 LYS 167 HD2 -0.22 -0.02 -0.00 -0.04 1.69 1.41 1dviA1 LYS 167 HD3 -0.13 0.02 -0.05 -0.04 1.68 1.48 1dviA1 LYS 167 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1dviA1 LYS 167 HE3 -0.18 -0.00 -0.03 -0.04 2.99 2.73 1dviA1 TYR 168 H 0.05 0.59 -0.05 -0.55 8.29 8.33 1dviA1 TYR 168 HA -0.16 0.00 0.39 -0.75 4.56 4.04 1dviA1 TYR 168 HB2 -0.07 0.00 0.15 -0.04 3.06 3.11 1dviA1 TYR 168 HB3 -0.05 0.16 0.20 -0.04 2.98 3.25 1dviA1 TYR 168 HD2 -0.05 -0.00 -0.04 -0.04 7.15 7.02 1dviA1 TYR 168 HE2 0.00 0.01 -0.03 -0.04 6.85 6.80 1dviA1 LEU 169 H 0.01 0.44 -0.20 -0.55 8.37 8.08 1dviA1 LEU 169 HA -0.23 0.05 0.47 -0.75 4.35 3.90 1dviA1 LEU 169 HB2 0.08 0.06 0.07 -0.04 1.64 1.81 1dviA1 LEU 169 HB3 -0.03 0.04 0.12 -0.04 1.64 1.73 1dviA1 LEU 169 HG -0.01 -0.03 -0.29 -0.04 1.64 1.26 1dviA1 LEU 169 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.92 1dviA1 LEU 169 HD23 0.16 -0.00 -0.11 -0.04 0.89 0.89 1dviA1 TRP 170 H -0.28 0.76 -0.01 -0.55 7.97 7.90 1dviA1 TRP 170 HA -0.36 -0.03 0.34 -0.75 4.62 3.81 1dviA1 TRP 170 HB2 -1.22 0.08 0.13 -0.04 3.23 2.18 1dviA1 TRP 170 HB3 -0.51 0.04 0.12 -0.04 3.23 2.84 1dviA1 TRP 170 HD1 -0.17 0.00 -0.14 -0.04 7.22 6.88 1dviA1 TRP 170 HE1 0.12 0.00 -0.06 -0.04 10.20 10.23 1dviA1 TRP 170 HE3 -0.13 -0.01 -0.04 -0.04 7.59 7.36 1dviA1 TRP 170 HZ2 0.11 0.02 -0.05 -0.04 7.44 7.48 1dviA1 TRP 170 HZ3 0.10 -0.04 -0.11 -0.04 7.13 7.04 1dviA1 TRP 170 HH2 0.09 0.04 -0.10 -0.04 7.19 7.18 1dviA1 ASN 171 H -0.29 0.69 -0.17 -0.55 8.53 8.22 1dviA1 ASN 171 HA -0.35 0.01 0.47 -0.75 4.76 4.13 1dviA1 ASN 171 HB2 -0.35 0.14 0.12 -0.04 2.88 2.75 1dviA1 ASN 171 HB3 -0.30 -0.04 0.03 -0.04 2.79 2.44 1dviA1 ASN 171 HD21 -0.35 -0.08 -0.04 -0.04 7.03 6.52 1dviA1 ASN 171 HD22 -0.24 0.01 -0.06 -0.04 7.74 7.41 1dviA1 ASN 172 H -0.62 0.45 -0.21 -0.55 8.53 7.61 1dviA1 ASN 172 HA -1.02 0.03 0.43 -0.75 4.76 3.44 1dviA1 ASN 172 HB2 -0.88 0.15 0.26 -0.04 2.88 2.37 1dviA1 ASN 172 HB3 -2.50 -0.08 -0.00 -0.04 2.79 0.17 1dviA1 ASN 172 HD21 -0.74 -0.03 -0.01 -0.04 7.03 6.22 1dviA1 ASN 172 HD22 -0.50 -0.04 0.00 -0.04 7.74 7.16 1dviA1 ILE 173 H -0.58 0.66 -0.03 -0.55 8.25 7.75 1dviA1 ILE 173 HA -0.13 -0.04 0.36 -0.75 4.18 3.62 1dviA1 ILE 173 HB -0.52 0.13 0.08 -0.04 1.89 1.54 1dviA1 ILE 173 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.39 1dviA1 ILE 173 HG13 -0.20 0.20 0.04 -0.04 1.21 1.20 1dviA1 ILE 173 HG23 -0.19 -0.02 -0.13 -0.04 0.93 0.55 1dviA1 ILE 173 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 1dviA1 LYS 174 H -0.56 0.48 -0.33 -0.55 8.42 7.46 1dviA1 LYS 174 HA -0.33 0.01 0.47 -0.75 4.32 3.72 1dviA1 LYS 174 HB2 -0.40 0.18 0.18 -0.04 1.87 1.79 1dviA1 LYS 174 HB3 -0.24 -0.04 -0.10 -0.04 1.79 1.38 1dviA1 LYS 174 HG2 -0.36 -0.05 0.02 -0.04 1.46 1.03 1dviA1 LYS 174 HG3 -0.82 0.09 0.01 -0.04 1.46 0.71 1dviA1 LYS 174 HD2 -0.19 0.01 -0.01 -0.04 1.69 1.46 1dviA1 LYS 174 HD3 -0.11 -0.02 -0.03 -0.04 1.68 1.48 1dviA1 LYS 174 HE2 0.15 -0.00 -0.08 -0.04 2.99 3.02 1dviA1 LYS 174 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.94 1dviA1 LYS 175 H -0.39 0.50 -0.10 -0.55 8.42 7.86 1dviA1 LYS 175 HA -0.07 0.03 0.57 -0.75 4.32 4.10 1dviA1 LYS 175 HB2 -0.51 0.13 0.26 -0.04 1.87 1.71 1dviA1 LYS 175 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.71 1dviA1 LYS 175 HG2 -0.11 -0.05 0.05 -0.04 1.46 1.30 1dviA1 LYS 175 HG3 -0.25 0.11 0.09 -0.04 1.46 1.36 1dviA1 LYS 175 HD2 -0.32 0.01 0.02 -0.04 1.69 1.36 1dviA1 LYS 175 HD3 -0.11 0.01 0.01 -0.04 1.68 1.55 1dviA1 LYS 175 HE2 -0.13 -0.04 -0.01 -0.04 2.99 2.77 1dviA1 LYS 175 HE3 -0.23 -0.00 -0.06 -0.04 2.99 2.66 1dviA1 TRP 176 H -0.25 0.71 0.05 -0.55 7.97 7.93 1dviA1 TRP 176 HA 0.19 0.00 0.29 -0.75 4.62 4.35 1dviA1 TRP 176 HB2 0.02 0.04 0.06 -0.04 3.23 3.31 1dviA1 TRP 176 HB3 0.17 -0.07 -0.03 -0.04 3.23 3.26 1dviA1 TRP 176 HD1 0.03 -0.05 -0.10 -0.04 7.22 7.06 1dviA1 TRP 176 HE1 -0.02 0.11 0.03 -0.04 10.20 10.28 1dviA1 TRP 176 HE3 -0.14 -0.04 -0.11 -0.04 7.59 7.26 1dviA1 TRP 176 HZ2 0.02 0.05 -0.03 -0.04 7.44 7.45 1dviA1 TRP 176 HZ3 -0.13 -0.03 -0.12 -0.04 7.13 6.82 1dviA1 TRP 176 HH2 -0.07 0.04 -0.14 -0.04 7.19 6.98 1dviA1 GLN 177 H 0.18 0.55 -0.37 -0.55 8.47 8.29 1dviA1 GLN 177 HA 0.46 -0.03 0.45 -0.75 4.36 4.48 1dviA1 GLN 177 HB2 0.20 0.05 0.12 -0.04 2.15 2.48 1dviA1 GLN 177 HB3 -0.02 0.14 0.13 -0.04 2.02 2.23 1dviA1 GLN 177 HG2 -0.15 -0.01 -0.19 -0.04 2.40 2.02 1dviA1 GLN 177 HG3 -0.31 -0.07 0.01 -0.04 2.39 1.97 1dviA1 GLN 177 HE21 -1.16 0.02 -0.05 -0.04 6.97 5.73 1dviA1 GLN 177 HE22 -0.75 -0.01 -0.06 -0.04 7.69 6.83 1dviA1 GLY 178 H 0.10 0.46 -0.23 -0.55 8.43 8.22 1dviA1 GLY 178 HA2 0.07 0.01 0.44 -0.51 4.01 4.02 1dviA1 GLY 178 HA3 0.08 0.09 0.33 -0.51 4.01 4.00 1dviA1 ILE 179 H 0.28 0.43 -0.19 -0.55 8.25 8.22 1dviA1 ILE 179 HA 0.36 0.03 0.35 -0.75 4.18 4.17 1dviA1 ILE 179 HB 0.45 0.07 0.09 -0.04 1.89 2.46 1dviA1 ILE 179 HG12 0.29 -0.02 -0.06 -0.04 1.49 1.65 1dviA1 ILE 179 HG13 0.26 0.11 -0.07 -0.04 1.21 1.48 1dviA1 ILE 179 HG23 0.22 0.01 -0.10 -0.04 0.93 1.02 1dviA1 ILE 179 HD13 0.31 0.01 -0.23 -0.04 0.88 0.94 1dviA1 TYR 180 H 0.38 0.58 -0.19 -0.55 8.29 8.51 1dviA1 TYR 180 HA -0.29 -0.06 0.28 -0.75 4.56 3.74 1dviA1 TYR 180 HB2 -0.10 0.08 0.10 -0.04 3.06 3.09 1dviA1 TYR 180 HB3 0.08 0.21 0.15 -0.04 2.98 3.37 1dviA1 TYR 180 HD2 -0.88 0.04 -0.17 -0.04 7.15 6.10 1dviA1 TYR 180 HE2 -0.06 0.05 -0.17 -0.04 6.85 6.63 1dviA1 LYS 181 H 0.20 0.46 -0.26 -0.55 8.42 8.27 1dviA1 LYS 181 HA 0.06 0.00 0.38 -0.75 4.32 4.01 1dviA1 LYS 181 HB2 0.07 -0.00 0.09 -0.04 1.87 1.98 1dviA1 LYS 181 HB3 0.07 0.14 0.18 -0.04 1.79 2.14 1dviA1 LYS 181 HG2 0.01 0.02 -0.26 -0.04 1.46 1.19 1dviA1 LYS 181 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 1dviA1 LYS 181 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1dviA1 LYS 181 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 1dviA1 LYS 181 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 1dviA1 LYS 181 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1dviA1 ARG 182 H 0.09 0.53 -0.07 -0.55 8.46 8.45 1dviA1 ARG 182 HA -0.07 0.08 0.44 -0.75 4.34 4.04 1dviA1 ARG 182 HB2 -0.19 -0.05 0.04 -0.04 1.90 1.66 1dviA1 ARG 182 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.77 1dviA1 ARG 182 HG2 0.16 0.25 0.19 -0.04 1.67 2.23 1dviA1 ARG 182 HG3 0.02 -0.02 -0.07 -0.04 1.67 1.56 1dviA1 ARG 182 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.13 1dviA1 ARG 182 HD3 0.15 -0.03 -0.15 -0.04 3.22 3.15 1dviA1 PHE 183 H 0.17 0.58 -0.23 -0.55 8.34 8.31 1dviA1 PHE 183 HA -0.04 0.13 0.78 -0.75 4.62 4.73 1dviA1 PHE 183 HB2 -0.04 0.18 0.06 -0.04 3.15 3.32 1dviA1 PHE 183 HB3 -0.06 -0.10 0.11 -0.04 3.06 2.97 1dviA1 PHE 183 HD2 0.02 0.09 0.05 -0.04 7.28 7.40 1dviA1 PHE 183 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.32 1dviA1 PHE 183 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.28 1dviA1 ASP 184 H -0.07 0.41 -0.42 -0.55 8.40 7.78 1dviA1 ASP 184 HA -0.13 -0.04 0.61 -0.75 4.63 4.32 1dviA1 ASP 184 HB2 -0.33 0.17 0.11 -0.04 2.71 2.62 1dviA1 ASP 184 HB3 -0.11 0.27 0.26 -0.04 2.70 3.07 1dviA1 THR 185 H -0.06 0.47 -0.15 -0.55 8.28 8.00 1dviA1 THR 185 HA -0.07 0.17 0.29 -0.75 4.39 4.02 1dviA1 THR 185 HB -0.05 0.00 0.02 -0.04 4.32 4.24 1dviA1 THR 185 HG23 -0.08 0.06 0.04 -0.04 1.22 1.20 1dviA1 ASP 186 H -0.05 0.03 -0.10 -0.55 8.40 7.73 1dviA1 ASP 186 HA -0.03 0.22 0.71 -0.75 4.63 4.77 1dviA1 ASP 186 HB2 -0.03 0.05 0.15 -0.04 2.71 2.84 1dviA1 ASP 186 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 1dviA1 ARG 187 H -0.05 0.45 -0.54 -0.55 8.46 7.78 1dviA1 ARG 187 HA -0.04 0.09 0.35 -0.75 4.34 3.99 1dviA1 ARG 187 HB2 -0.02 0.08 -0.26 -0.04 1.90 1.65 1dviA1 ARG 187 HB3 -0.02 -0.03 0.22 -0.04 1.80 1.93 1dviA1 ARG 187 HG2 -0.02 0.00 0.06 -0.04 1.67 1.67 1dviA1 ARG 187 HG3 -0.03 0.14 -0.02 -0.04 1.67 1.71 1dviA1 ARG 187 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1dviA1 ARG 187 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1dviA1 SER 188 H -0.05 0.01 -0.18 -0.55 8.46 7.69 1dviA1 SER 188 HA -0.01 0.22 0.59 -0.75 4.49 4.54 1dviA1 SER 188 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.93 1dviA1 SER 188 HB3 -0.03 0.06 -0.00 -0.04 3.93 3.92 1dviA1 GLY 189 H -0.03 0.08 -0.18 -0.55 8.43 7.75 1dviA1 GLY 189 HA2 0.06 0.21 0.38 -0.51 4.01 4.15 1dviA1 GLY 189 HA3 0.05 0.13 0.49 -0.51 4.01 4.17 1dviA1 THR 190 H -0.07 0.07 -0.26 -0.55 8.28 7.47 1dviA1 THR 190 HA 0.10 0.17 0.76 -0.75 4.39 4.67 1dviA1 THR 190 HB 0.03 -0.00 -0.25 -0.04 4.32 4.05 1dviA1 THR 190 HG23 0.06 0.03 -0.33 -0.04 1.22 0.94 1dviA1 ILE 191 H -0.07 0.81 0.25 -0.55 8.25 8.69 1dviA1 ILE 191 HA -0.23 0.15 0.99 -0.75 4.18 4.34 1dviA1 ILE 191 HB -0.11 0.02 0.15 -0.04 1.89 1.91 1dviA1 ILE 191 HG12 -1.11 -0.01 -0.25 -0.04 1.49 0.07 1dviA1 ILE 191 HG13 -0.90 -0.01 -0.08 -0.04 1.21 0.18 1dviA1 ILE 191 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.60 1dviA1 ILE 191 HD13 -0.29 0.04 -0.13 -0.04 0.88 0.47 1dviA1 GLY 192 H -0.09 0.16 0.12 -0.55 8.43 8.07 1dviA1 GLY 192 HA2 -0.04 0.24 0.67 -0.51 4.01 4.37 1dviA1 GLY 192 HA3 -0.06 0.02 0.30 -0.51 4.01 3.77 1dviA1 SER 193 H -0.05 0.37 0.25 -0.55 8.46 8.48 1dviA1 SER 193 HA -0.10 0.05 0.37 -0.75 4.49 4.05 1dviA1 SER 193 HB2 -0.07 0.00 0.09 -0.04 3.95 3.93 1dviA1 SER 193 HB3 -0.04 0.10 0.23 -0.04 3.93 4.18 1dviA1 ASN 194 H -0.07 0.06 -0.20 -0.55 8.53 7.77 1dviA1 ASN 194 HA -0.10 0.13 0.55 -0.75 4.76 4.59 1dviA1 ASN 194 HB2 -0.05 -0.03 0.04 -0.04 2.88 2.79 1dviA1 ASN 194 HB3 -0.05 0.05 0.07 -0.04 2.79 2.81 1dviA1 ASN 194 HD21 -0.03 0.04 0.01 -0.04 7.03 7.00 1dviA1 ASN 194 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 1dviA1 GLU 195 H -0.08 0.22 -0.17 -0.55 8.60 8.02 1dviA1 GLU 195 HA -0.01 0.14 0.69 -0.75 4.29 4.35 1dviA1 GLU 195 HB2 -0.08 -0.06 0.20 -0.04 2.09 2.11 1dviA1 GLU 195 HB3 -0.02 0.11 0.12 -0.04 1.99 2.15 1dviA1 GLU 195 HG2 -0.01 0.15 0.20 -0.04 2.34 2.64 1dviA1 GLU 195 HG3 -0.04 -0.12 0.03 -0.04 2.34 2.17 1dviA1 LEU 196 H -0.16 0.43 -0.13 -0.55 8.37 7.96 1dviA1 LEU 196 HA -0.24 -0.03 0.19 -0.75 4.35 3.52 1dviA1 LEU 196 HB2 -0.23 0.10 0.05 -0.04 1.64 1.51 1dviA1 LEU 196 HB3 -0.44 0.03 0.02 -0.04 1.64 1.21 1dviA1 LEU 196 HG -0.18 0.04 -0.11 -0.04 1.64 1.34 1dviA1 LEU 196 HD13 -0.17 -0.01 -0.08 -0.04 0.93 0.64 1dviA1 LEU 196 HD23 -0.90 -0.02 -0.07 -0.04 0.89 -0.14 1dviA1 PRO 197 HA -0.41 0.00 0.33 -0.51 4.44 3.86 1dviA1 PRO 197 HB2 -0.24 0.07 0.00 -0.04 2.28 2.07 1dviA1 PRO 197 HB3 -0.40 0.02 0.05 -0.04 2.02 1.64 1dviA1 PRO 197 HG2 -0.41 0.06 0.05 -0.04 2.03 1.70 1dviA1 PRO 197 HG3 -1.20 -0.04 0.05 -0.04 2.03 0.79 1dviA1 PRO 197 HD2 -0.26 0.23 -0.31 -0.04 3.68 3.29 1dviA1 PRO 197 HD3 -0.42 0.18 0.11 -0.04 3.65 3.48 1dviA1 GLY 198 H -0.13 0.31 -0.28 -0.55 8.43 7.78 1dviA1 GLY 198 HA2 -0.05 0.05 0.51 -0.51 4.01 4.01 1dviA1 GLY 198 HA3 0.02 0.08 0.35 -0.51 4.01 3.95 1dviA1 ALA 199 H -0.29 0.48 -0.03 -0.55 8.40 8.01 1dviA1 ALA 199 HA -0.97 0.04 0.32 -0.75 4.34 2.97 1dviA1 ALA 199 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 1dviA1 PHE 200 H 0.10 0.55 -0.03 -0.55 8.34 8.39 1dviA1 PHE 200 HA -0.04 0.01 0.37 -0.75 4.62 4.21 1dviA1 PHE 200 HB2 0.17 0.06 0.03 -0.04 3.15 3.37 1dviA1 PHE 200 HB3 0.10 -0.01 -0.02 -0.04 3.06 3.10 1dviA1 PHE 200 HD2 -0.11 -0.06 -0.16 -0.04 7.28 6.91 1dviA1 PHE 200 HE2 -0.46 -0.01 -0.10 -0.04 7.38 6.77 1dviA1 PHE 200 HZ -0.38 -0.00 -0.09 -0.04 7.32 6.80 1dviA1 GLU 201 H 0.05 0.40 -0.33 -0.55 8.60 8.17 1dviA1 GLU 201 HA 0.09 0.12 0.40 -0.75 4.29 4.15 1dviA1 GLU 201 HB2 0.05 0.16 0.21 -0.04 2.09 2.47 1dviA1 GLU 201 HB3 -0.00 0.08 0.17 -0.04 1.99 2.19 1dviA1 GLU 201 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.30 1dviA1 GLU 201 HG3 0.05 -0.02 -0.09 -0.04 2.34 2.25 1dviA1 ALA 202 H -0.16 0.64 -0.06 -0.55 8.40 8.28 1dviA1 ALA 202 HA 0.05 0.01 0.45 -0.75 4.34 4.09 1dviA1 ALA 202 HB3 -0.03 0.02 0.11 -0.04 1.41 1.48 1dviA1 ALA 203 H 0.04 0.40 -0.25 -0.55 8.40 8.04 1dviA1 ALA 203 HA 0.18 -0.00 0.37 -0.75 4.34 4.13 1dviA1 ALA 203 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1dviA1 GLY 204 H -0.06 0.32 -0.76 -0.55 8.43 7.38 1dviA1 GLY 204 HA2 -0.16 0.04 0.23 -0.51 4.01 3.61 1dviA1 GLY 204 HA3 -0.34 0.10 0.73 -0.51 4.01 3.98 1dviA1 PHE 205 H -0.03 0.75 0.13 -0.55 8.34 8.63 1dviA1 PHE 205 HA -0.21 0.12 0.84 -0.75 4.62 4.62 1dviA1 PHE 205 HB2 -0.12 -0.01 0.00 -0.04 3.15 2.98 1dviA1 PHE 205 HB3 -0.13 -0.09 -0.15 -0.04 3.06 2.65 1dviA1 PHE 205 HD2 -0.54 -0.01 -0.10 -0.04 7.28 6.58 1dviA1 PHE 205 HE2 -0.28 -0.01 -0.10 -0.04 7.38 6.96 1dviA1 PHE 205 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.18 1dviA1 HIS 206 H 0.07 0.24 0.03 -0.55 8.41 8.21 1dviA1 HIS 206 HA 0.09 0.14 0.71 -0.75 4.63 4.82 1dviA1 HIS 206 HB2 -0.00 0.05 -0.03 -0.04 3.26 3.24 1dviA1 HIS 206 HB3 -0.02 0.01 0.17 -0.04 3.20 3.31 1dviA1 HIS 206 HD2 0.03 0.02 -0.03 -0.04 6.97 6.95 1dviA1 HIS 206 HE1 0.03 -0.04 -0.07 -0.04 7.75 7.63 1dviA1 LEU 207 H 0.01 0.24 0.00 -0.55 8.37 8.08 1dviA1 LEU 207 HA -0.02 0.18 0.81 -0.75 4.35 4.56 1dviA1 LEU 207 HB2 -0.95 0.01 -0.07 -0.04 1.64 0.59 1dviA1 LEU 207 HB3 -0.36 -0.09 0.05 -0.04 1.64 1.19 1dviA1 LEU 207 HG 0.03 0.01 -0.34 -0.04 1.64 1.29 1dviA1 LEU 207 HD13 -0.21 -0.00 -0.14 -0.04 0.93 0.55 1dviA1 LEU 207 HD23 0.18 0.03 -0.17 -0.04 0.89 0.89 1dviA1 ASN 208 H -0.07 0.09 0.16 -0.55 8.53 8.16 1dviA1 ASN 208 HA 0.01 0.30 0.82 -0.75 4.76 5.14 1dviA1 ASN 208 HB2 0.04 -0.04 0.19 -0.04 2.88 3.03 1dviA1 ASN 208 HB3 0.02 0.15 0.07 -0.04 2.79 2.99 1dviA1 ASN 208 HD21 0.04 0.05 0.03 -0.04 7.03 7.11 1dviA1 ASN 208 HD22 0.04 0.12 0.05 -0.04 7.74 7.90 1dviA1 GLN 209 H 0.08 0.23 0.17 -0.55 8.47 8.41 1dviA1 GLN 209 HA 0.21 0.11 0.39 -0.75 4.36 4.31 1dviA1 GLN 209 HB2 0.07 -0.00 0.13 -0.04 2.15 2.31 1dviA1 GLN 209 HB3 0.07 0.05 -0.02 -0.04 2.02 2.08 1dviA1 GLN 209 HG2 0.06 0.01 0.09 -0.04 2.40 2.52 1dviA1 GLN 209 HG3 0.04 0.06 0.05 -0.04 2.39 2.49 1dviA1 GLN 209 HE21 -0.06 0.04 0.01 -0.04 6.97 6.91 1dviA1 GLN 209 HE22 -0.01 0.03 0.02 -0.04 7.69 7.68 1dviA1 HIS 210 H 0.14 0.09 -0.18 -0.55 8.41 7.92 1dviA1 HIS 210 HA 0.02 0.15 0.54 -0.75 4.63 4.58 1dviA1 HIS 210 HB2 0.01 0.03 0.07 -0.04 3.26 3.33 1dviA1 HIS 210 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.17 1dviA1 HIS 210 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 1dviA1 HIS 210 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.69 1dviA1 ILE 211 H -0.01 0.09 -0.22 -0.55 8.25 7.57 1dviA1 ILE 211 HA -0.15 0.11 0.43 -0.75 4.18 3.81 1dviA1 ILE 211 HB -0.24 0.08 0.12 -0.04 1.89 1.81 1dviA1 ILE 211 HG12 -0.00 -0.13 0.07 -0.04 1.49 1.39 1dviA1 ILE 211 HG13 -0.05 0.05 0.06 -0.04 1.21 1.23 1dviA1 ILE 211 HG23 -0.14 0.02 -0.06 -0.04 0.93 0.71 1dviA1 ILE 211 HD13 -0.01 0.03 -0.04 -0.04 0.88 0.81 1dviA1 TYR 212 H -0.06 0.49 -0.10 -0.55 8.29 8.07 1dviA1 TYR 212 HA -0.05 0.02 0.30 -0.75 4.56 4.08 1dviA1 TYR 212 HB2 -0.05 0.03 0.10 -0.04 3.06 3.10 1dviA1 TYR 212 HB3 -0.07 0.02 -0.03 -0.04 2.98 2.86 1dviA1 TYR 212 HD2 -0.12 -0.04 -0.22 -0.04 7.15 6.73 1dviA1 TYR 212 HE2 -0.19 0.10 -0.12 -0.04 6.85 6.61 1dviA1 SER 213 H 0.03 0.45 -0.28 -0.55 8.46 8.12 1dviA1 SER 213 HA 0.01 0.01 0.37 -0.75 4.49 4.13 1dviA1 SER 213 HB2 -0.08 0.09 0.10 -0.04 3.95 4.02 1dviA1 SER 213 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.88 1dviA1 MET 214 H -0.15 0.41 -0.26 -0.55 8.47 7.92 1dviA1 MET 214 HA -0.09 0.03 0.47 -0.75 4.52 4.18 1dviA1 MET 214 HB2 -0.28 0.01 0.13 -0.04 2.15 1.96 1dviA1 MET 214 HB3 -0.16 0.12 0.24 -0.04 2.03 2.19 1dviA1 MET 214 HG2 -0.06 -0.03 0.01 -0.04 2.63 2.51 1dviA1 MET 214 HG3 -0.09 -0.03 -0.00 -0.04 2.56 2.41 1dviA1 MET 214 HE3 -0.07 -0.02 -0.01 -0.04 2.10 1.96 1dviA1 ILE 215 H -0.01 0.62 -0.12 -0.55 8.25 8.20 1dviA1 ILE 215 HA 0.16 0.02 0.26 -0.75 4.18 3.86 1dviA1 ILE 215 HB 0.08 0.10 0.13 -0.04 1.89 2.16 1dviA1 ILE 215 HG12 -0.03 0.36 -0.02 -0.04 1.49 1.76 1dviA1 ILE 215 HG13 0.02 -0.08 -0.13 -0.04 1.21 0.98 1dviA1 ILE 215 HG23 0.13 -0.02 -0.15 -0.04 0.93 0.85 1dviA1 ILE 215 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1dviA1 ILE 216 H 0.04 0.70 -0.03 -0.55 8.25 8.42 1dviA1 ILE 216 HA 0.05 -0.08 0.36 -0.75 4.18 3.75 1dviA1 ILE 216 HB 0.01 0.10 0.14 -0.04 1.89 2.09 1dviA1 ILE 216 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.41 1dviA1 ILE 216 HG13 0.01 -0.02 0.05 -0.04 1.21 1.20 1dviA1 ILE 216 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1dviA1 ILE 216 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.76 1dviA1 ARG 217 H 0.00 0.50 -0.32 -0.55 8.46 8.09 1dviA1 ARG 217 HA -0.01 0.02 0.32 -0.75 4.34 3.92 1dviA1 ARG 217 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 1dviA1 ARG 217 HB3 -0.03 0.07 0.15 -0.04 1.80 1.94 1dviA1 ARG 217 HG2 -0.03 -0.01 -0.06 -0.04 1.67 1.53 1dviA1 ARG 217 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.64 1dviA1 ARG 217 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.11 1dviA1 ARG 217 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1dviA1 ARG 218 H -0.02 0.44 -0.17 -0.55 8.46 8.16 1dviA1 ARG 218 HA -0.15 0.07 0.62 -0.75 4.34 4.13 1dviA1 ARG 218 HB2 -0.14 -0.05 0.06 -0.04 1.90 1.73 1dviA1 ARG 218 HB3 -0.11 0.05 0.15 -0.04 1.80 1.84 1dviA1 ARG 218 HG2 -0.38 -0.05 -0.03 -0.04 1.67 1.16 1dviA1 ARG 218 HG3 -1.38 -0.01 -0.20 -0.04 1.67 0.03 1dviA1 ARG 218 HD2 -0.32 0.05 0.15 -0.04 3.22 3.06 1dviA1 ARG 218 HD3 -0.22 -0.02 0.03 -0.04 3.22 2.97 1dviA1 TYR 219 H 0.12 0.66 0.07 -0.55 8.29 8.59 1dviA1 TYR 219 HA -0.01 0.20 1.00 -0.75 4.56 4.99 1dviA1 TYR 219 HB2 0.01 0.04 -0.04 -0.04 3.06 3.03 1dviA1 TYR 219 HB3 0.01 -0.14 -0.05 -0.04 2.98 2.76 1dviA1 TYR 219 HD2 -0.02 0.02 0.03 -0.04 7.15 7.14 1dviA1 TYR 219 HE2 -0.05 -0.03 -0.08 -0.04 6.85 6.65 1dviA1 SER 220 H 0.08 0.44 0.06 -0.55 8.46 8.49 1dviA1 SER 220 HA 0.07 0.03 0.50 -0.75 4.49 4.33 1dviA1 SER 220 HB2 0.02 0.25 0.00 -0.04 3.95 4.18 1dviA1 SER 220 HB3 0.02 -0.27 -0.47 -0.04 3.93 3.17 1dviA1 ASP 221 H 0.02 0.38 0.17 -0.55 8.40 8.43 1dviA1 ASP 221 HA 0.01 0.31 0.78 -0.75 4.63 4.98 1dviA1 ASP 221 HB2 0.01 -0.10 0.23 -0.04 2.71 2.81 1dviA1 ASP 221 HB3 0.02 0.08 0.12 -0.04 2.70 2.88 1dviA1 GLU 222 H 0.00 0.16 0.16 -0.55 8.60 8.38 1dviA1 GLU 222 HA -0.00 0.16 0.37 -0.75 4.29 4.06 1dviA1 GLU 222 HB2 -0.00 -0.06 0.15 -0.04 2.09 2.13 1dviA1 GLU 222 HB3 -0.00 0.05 0.02 -0.04 1.99 2.02 1dviA1 GLU 222 HG2 -0.00 -0.02 0.11 -0.04 2.34 2.39 1dviA1 GLU 222 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 1dviA1 THR 223 H -0.00 0.02 -0.19 -0.55 8.28 7.56 1dviA1 THR 223 HA -0.01 0.21 0.50 -0.75 4.39 4.34 1dviA1 THR 223 HB -0.01 0.04 0.12 -0.04 4.32 4.43 1dviA1 THR 223 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1dviA1 GLY 224 H -0.00 0.64 -0.60 -0.55 8.43 7.92 1dviA1 GLY 224 HA2 -0.00 0.16 0.22 -0.51 4.01 3.88 1dviA1 GLY 224 HA3 -0.02 0.06 0.63 -0.51 4.01 4.17 1dviA1 ASN 225 H 0.00 -0.01 -0.17 -0.55 8.53 7.81 1dviA1 ASN 225 HA -0.01 0.27 0.86 -0.75 4.76 5.12 1dviA1 ASN 225 HB2 0.00 -0.09 -0.04 -0.04 2.88 2.72 1dviA1 ASN 225 HB3 0.01 0.05 -0.25 -0.04 2.79 2.55 1dviA1 ASN 225 HD21 -0.02 0.05 -0.13 -0.04 7.03 6.89 1dviA1 ASN 225 HD22 -0.01 -0.10 -0.24 -0.04 7.74 7.35 1dviA1 MET 226 H 0.02 0.74 0.25 -0.55 8.47 8.93 1dviA1 MET 226 HA 0.08 0.20 1.16 -0.75 4.52 5.20 1dviA1 MET 226 HB2 0.14 0.07 -0.02 -0.04 2.15 2.29 1dviA1 MET 226 HB3 0.10 -0.02 -0.24 -0.04 2.03 1.83 1dviA1 MET 226 HG2 0.11 0.08 0.04 -0.04 2.63 2.81 1dviA1 MET 226 HG3 0.23 -0.04 -0.06 -0.04 2.56 2.65 1dviA1 MET 226 HE3 0.05 -0.00 -0.19 -0.04 2.10 1.92 1dviA1 ASP 227 H 0.09 0.15 0.16 -0.55 8.40 8.26 1dviA1 ASP 227 HA 0.21 0.25 0.75 -0.75 4.63 5.09 1dviA1 ASP 227 HB2 0.10 0.28 0.12 -0.04 2.71 3.17 1dviA1 ASP 227 HB3 0.07 0.04 0.03 -0.04 2.70 2.81 1dviA1 PHE 228 H 0.20 0.79 0.37 -0.55 8.34 9.14 1dviA1 PHE 228 HA -0.40 0.09 0.39 -0.75 4.62 3.95 1dviA1 PHE 228 HB2 -0.40 0.14 0.11 -0.04 3.15 2.97 1dviA1 PHE 228 HB3 -0.16 -0.05 0.04 -0.04 3.06 2.85 1dviA1 PHE 228 HD2 -0.87 -0.02 -0.07 -0.04 7.28 6.28 1dviA1 PHE 228 HE2 0.00 0.02 -0.06 -0.04 7.38 7.30 1dviA1 PHE 228 HZ -0.04 0.06 -0.04 -0.04 7.32 7.25 1dviA1 ASP 229 H -0.23 0.11 -0.01 -0.55 8.40 7.72 1dviA1 ASP 229 HA -0.99 0.11 0.37 -0.75 4.63 3.36 1dviA1 ASP 229 HB2 -1.22 -0.01 0.04 -0.04 2.71 1.48 1dviA1 ASP 229 HB3 -1.52 -0.00 -0.10 -0.04 2.70 1.03 1dviA1 ASN 230 H -0.10 0.08 -0.39 -0.55 8.53 7.57 1dviA1 ASN 230 HA 0.02 0.07 0.39 -0.75 4.76 4.49 1dviA1 ASN 230 HB2 0.08 -0.04 0.11 -0.04 2.88 2.98 1dviA1 ASN 230 HB3 0.16 0.11 0.03 -0.04 2.79 3.05 1dviA1 ASN 230 HD21 0.05 -0.03 0.06 -0.04 7.03 7.07 1dviA1 ASN 230 HD22 0.16 0.30 0.20 -0.04 7.74 8.36 1dviA1 PHE 231 H 0.10 0.45 -0.19 -0.55 8.34 8.15 1dviA1 PHE 231 HA -0.06 0.02 0.31 -0.75 4.62 4.15 1dviA1 PHE 231 HB2 0.21 0.05 -0.01 -0.04 3.15 3.36 1dviA1 PHE 231 HB3 -0.04 0.12 0.14 -0.04 3.06 3.23 1dviA1 PHE 231 HD2 0.08 -0.00 -0.13 -0.04 7.28 7.19 1dviA1 PHE 231 HE2 0.20 0.06 -0.08 -0.04 7.38 7.51 1dviA1 PHE 231 HZ 0.15 0.02 -0.16 -0.04 7.32 7.29 1dviA1 ILE 232 H -0.17 0.57 -0.08 -0.55 8.25 8.02 1dviA1 ILE 232 HA -0.10 0.03 0.34 -0.75 4.18 3.69 1dviA1 ILE 232 HB -0.08 0.01 0.09 -0.04 1.89 1.87 1dviA1 ILE 232 HG12 -0.80 0.14 0.02 -0.04 1.49 0.80 1dviA1 ILE 232 HG13 -0.52 -0.01 -0.05 -0.04 1.21 0.58 1dviA1 ILE 232 HG23 0.17 -0.01 -0.14 -0.04 0.93 0.91 1dviA1 ILE 232 HD13 0.25 -0.01 -0.11 -0.04 0.88 0.97 1dviA1 SER 233 H -0.11 0.62 -0.20 -0.55 8.46 8.23 1dviA1 SER 233 HA 0.02 -0.00 0.35 -0.75 4.49 4.10 1dviA1 SER 233 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1dviA1 SER 233 HB3 -0.00 0.05 0.16 -0.04 3.93 4.10 1dviA1 CYS 234 H -0.36 0.61 -0.24 -0.55 8.50 7.96 1dviA1 CYS 234 HA -0.63 0.01 0.40 -0.75 4.58 3.60 1dviA1 CYS 234 HB2 -1.49 0.05 0.09 -0.04 2.97 1.58 1dviA1 CYS 234 HB3 -0.56 0.11 0.17 -0.04 2.97 2.65 1dviA1 LEU 235 H -0.67 0.60 -0.09 -0.55 8.37 7.67 1dviA1 LEU 235 HA -1.07 -0.01 0.42 -0.75 4.35 2.94 1dviA1 LEU 235 HB2 -1.22 0.09 0.12 -0.04 1.64 0.59 1dviA1 LEU 235 HB3 -2.66 -0.01 -0.05 -0.04 1.64 -1.12 1dviA1 LEU 235 HG -1.40 0.02 0.00 -0.04 1.64 0.23 1dviA1 LEU 235 HD13 -1.56 -0.01 -0.09 -0.04 0.93 -0.76 1dviA1 LEU 235 HD23 -1.66 -0.01 -0.03 -0.04 0.89 -0.85 1dviA1 VAL 236 H -0.21 0.60 -0.14 -0.55 8.24 7.94 1dviA1 VAL 236 HA 0.37 0.01 0.37 -0.75 4.13 4.13 1dviA1 VAL 236 HB 0.05 0.12 0.13 -0.04 2.12 2.38 1dviA1 VAL 236 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 1dviA1 VAL 236 HG23 0.30 0.01 0.02 -0.04 0.95 1.23 1dviA1 ARG 237 H -0.14 0.46 -0.26 -0.55 8.46 7.97 1dviA1 ARG 237 HA -0.02 0.04 0.44 -0.75 4.34 4.04 1dviA1 ARG 237 HB2 -0.03 0.02 0.09 -0.04 1.90 1.94 1dviA1 ARG 237 HB3 -0.12 0.13 0.14 -0.04 1.80 1.91 1dviA1 ARG 237 HG2 -0.06 -0.03 -0.23 -0.04 1.67 1.31 1dviA1 ARG 237 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.61 1dviA1 ARG 237 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1dviA1 ARG 237 HD3 0.07 -0.01 -0.05 -0.04 3.22 3.20 1dviA1 LEU 238 H -0.33 0.65 -0.03 -0.55 8.37 8.11 1dviA1 LEU 238 HA -0.20 -0.02 0.41 -0.75 4.35 3.78 1dviA1 LEU 238 HB2 -0.53 0.07 0.08 -0.04 1.64 1.22 1dviA1 LEU 238 HB3 -0.87 0.07 0.14 -0.04 1.64 0.94 1dviA1 LEU 238 HG -0.54 0.00 -0.18 -0.04 1.64 0.88 1dviA1 LEU 238 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.69 1dviA1 LEU 238 HD23 -1.08 -0.01 -0.09 -0.04 0.89 -0.34 1dviA1 ASP 239 H -0.19 0.71 -0.11 -0.55 8.40 8.26 1dviA1 ASP 239 HA 0.42 -0.01 0.39 -0.75 4.63 4.68 1dviA1 ASP 239 HB2 0.47 0.01 0.09 -0.04 2.71 3.24 1dviA1 ASP 239 HB3 0.31 0.13 0.15 -0.04 2.70 3.26 1dviA1 ALA 240 H 0.10 0.50 -0.16 -0.55 8.40 8.30 1dviA1 ALA 240 HA 0.13 -0.01 0.43 -0.75 4.34 4.13 1dviA1 ALA 240 HB3 0.06 0.04 0.13 -0.04 1.41 1.59 1dviA1 MET 241 H 0.01 0.67 -0.14 -0.55 8.47 8.47 1dviA1 MET 241 HA 0.02 0.02 0.47 -0.75 4.52 4.27 1dviA1 MET 241 HB2 -0.13 0.09 0.15 -0.04 2.15 2.22 1dviA1 MET 241 HB3 -0.12 -0.10 0.02 -0.04 2.03 1.79 1dviA1 MET 241 HG2 -0.05 0.25 0.06 -0.04 2.63 2.85 1dviA1 MET 241 HG3 -0.07 -0.08 -0.02 -0.04 2.56 2.35 1dviA1 MET 241 HE3 -0.03 0.01 -0.04 -0.04 2.10 2.00 1dviA1 PHE 242 H 0.21 0.64 -0.05 -0.55 8.34 8.59 1dviA1 PHE 242 HA 0.09 -0.02 0.46 -0.75 4.62 4.40 1dviA1 PHE 242 HB2 0.18 0.15 0.19 -0.04 3.15 3.63 1dviA1 PHE 242 HB3 0.14 -0.02 -0.02 -0.04 3.06 3.12 1dviA1 PHE 242 HD2 0.02 0.08 -0.03 -0.04 7.28 7.31 1dviA1 PHE 242 HE2 -0.07 -0.04 -0.04 -0.04 7.38 7.19 1dviA1 PHE 242 HZ 0.00 -0.05 -0.06 -0.04 7.32 7.17 1dviA1 ARG 243 H 0.25 0.59 -0.11 -0.55 8.46 8.64 1dviA1 ARG 243 HA 0.16 -0.02 0.38 -0.75 4.34 4.11 1dviA1 ARG 243 HB2 0.13 0.14 0.17 -0.04 1.90 2.29 1dviA1 ARG 243 HB3 0.07 -0.06 0.00 -0.04 1.80 1.78 1dviA1 ARG 243 HG2 0.11 -0.06 0.03 -0.04 1.67 1.70 1dviA1 ARG 243 HG3 0.20 0.05 0.08 -0.04 1.67 1.96 1dviA1 ARG 243 HD2 0.20 -0.05 -0.02 -0.04 3.22 3.31 1dviA1 ARG 243 HD3 0.25 0.03 -0.13 -0.04 3.22 3.32 1dviA1 ALA 244 H 0.11 0.67 -0.12 -0.55 8.40 8.51 1dviA1 ALA 244 HA 0.05 -0.00 0.43 -0.75 4.34 4.06 1dviA1 ALA 244 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 1dviA1 PHE 245 H 0.21 0.62 -0.17 -0.55 8.34 8.46 1dviA1 PHE 245 HA 0.03 -0.06 0.27 -0.75 4.62 4.11 1dviA1 PHE 245 HB2 -0.03 0.08 0.14 -0.04 3.15 3.30 1dviA1 PHE 245 HB3 0.05 0.12 0.18 -0.04 3.06 3.37 1dviA1 PHE 245 HD2 0.04 0.03 -0.14 -0.04 7.28 7.17 1dviA1 PHE 245 HE2 0.03 -0.04 -0.12 -0.04 7.38 7.21 1dviA1 PHE 245 HZ 0.02 0.18 -0.36 -0.04 7.32 7.13 1dviA1 ARG 246 H 0.27 0.64 -0.07 -0.55 8.46 8.75 1dviA1 ARG 246 HA 0.13 -0.04 0.36 -0.75 4.34 4.04 1dviA1 ARG 246 HB2 0.13 0.11 0.08 -0.04 1.90 2.19 1dviA1 ARG 246 HB3 0.10 -0.04 0.01 -0.04 1.80 1.84 1dviA1 ARG 246 HG2 0.22 -0.07 0.03 -0.04 1.67 1.82 1dviA1 ARG 246 HG3 0.32 0.10 0.09 -0.04 1.67 2.14 1dviA1 ARG 246 HD2 0.15 0.02 -0.07 -0.04 3.22 3.28 1dviA1 ARG 246 HD3 0.11 -0.03 -0.02 -0.04 3.22 3.24 1dviA1 SER 247 H 0.05 0.48 -0.35 -0.55 8.46 8.10 1dviA1 SER 247 HA 0.01 -0.01 0.45 -0.75 4.49 4.18 1dviA1 SER 247 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 1dviA1 SER 247 HB3 0.02 0.23 0.23 -0.04 3.93 4.36 1dviA1 LEU 248 H -0.07 0.52 -0.08 -0.55 8.37 8.19 1dviA1 LEU 248 HA -0.06 0.04 0.56 -0.75 4.35 4.13 1dviA1 LEU 248 HB2 -0.21 0.10 0.09 -0.04 1.64 1.57 1dviA1 LEU 248 HB3 -0.10 -0.13 0.09 -0.04 1.64 1.45 1dviA1 LEU 248 HG -0.03 0.19 0.04 -0.04 1.64 1.80 1dviA1 LEU 248 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 1dviA1 LEU 248 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1dviA1 ASP 249 H -0.19 0.53 -0.18 -0.55 8.40 8.00 1dviA1 ASP 249 HA -0.17 0.06 0.54 -0.75 4.63 4.31 1dviA1 ASP 249 HB2 -0.53 0.08 -0.06 -0.04 2.71 2.16 1dviA1 ASP 249 HB3 -0.05 0.11 0.16 -0.04 2.70 2.88 1dviA1 LYS 250 H -0.06 0.53 -0.27 -0.55 8.42 8.06 1dviA1 LYS 250 HA -0.01 0.16 0.27 -0.75 4.32 3.98 1dviA1 LYS 250 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.89 1dviA1 LYS 250 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.75 1dviA1 LYS 250 HG2 -0.01 0.01 0.07 -0.04 1.46 1.49 1dviA1 LYS 250 HG3 -0.03 0.17 0.04 -0.04 1.46 1.59 1dviA1 LYS 250 HD2 -0.02 -0.03 0.10 -0.04 1.69 1.69 1dviA1 LYS 250 HD3 -0.01 -0.07 0.05 -0.04 1.68 1.61 1dviA1 LYS 250 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.98 1dviA1 LYS 250 HE3 -0.02 0.14 0.08 -0.04 2.99 3.16 1dviA1 ASN 251 H -0.02 0.08 -0.11 -0.55 8.53 7.93 1dviA1 ASN 251 HA -0.00 0.18 0.66 -0.75 4.76 4.85 1dviA1 ASN 251 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.85 1dviA1 ASN 251 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 1dviA1 ASN 251 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1dviA1 ASN 251 HD22 -0.00 0.09 0.04 -0.04 7.74 7.83 1dviA1 GLY 252 H 0.00 0.46 -0.40 -0.55 8.43 7.95 1dviA1 GLY 252 HA2 0.04 0.06 0.33 -0.51 4.01 3.93 1dviA1 GLY 252 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1dviA1 THR 253 H 0.02 0.02 -0.23 -0.55 8.28 7.55 1dviA1 THR 253 HA 0.03 0.23 0.65 -0.75 4.39 4.55 1dviA1 THR 253 HB 0.03 0.01 0.08 -0.04 4.32 4.40 1dviA1 THR 253 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1dviA1 GLY 254 H 0.10 0.07 -0.18 -0.55 8.43 7.88 1dviA1 GLY 254 HA2 0.24 0.02 0.24 -0.51 4.01 4.00 1dviA1 GLY 254 HA3 0.12 0.16 0.53 -0.51 4.01 4.31 1dviA1 GLN 255 H 0.07 0.07 -0.26 -0.55 8.47 7.80 1dviA1 GLN 255 HA 0.22 0.19 0.82 -0.75 4.36 4.84 1dviA1 GLN 255 HB2 0.03 -0.06 -0.11 -0.04 2.15 1.96 1dviA1 GLN 255 HB3 0.04 0.05 -0.05 -0.04 2.02 2.02 1dviA1 GLN 255 HG2 0.07 0.05 -0.39 -0.04 2.40 2.09 1dviA1 GLN 255 HG3 0.04 -0.02 -0.11 -0.04 2.39 2.26 1dviA1 GLN 255 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.91 1dviA1 GLN 255 HE22 0.03 0.00 -0.06 -0.04 7.69 7.63 1dviA1 ILE 256 H 0.02 0.24 0.13 -0.55 8.25 8.10 1dviA1 ILE 256 HA -0.16 0.20 0.80 -0.75 4.18 4.27 1dviA1 ILE 256 HB -0.20 0.04 -0.06 -0.04 1.89 1.63 1dviA1 ILE 256 HG12 -0.05 -0.03 -0.00 -0.04 1.49 1.37 1dviA1 ILE 256 HG13 -0.00 -0.03 -0.19 -0.04 1.21 0.95 1dviA1 ILE 256 HG23 -0.95 0.02 -0.29 -0.04 0.93 -0.34 1dviA1 ILE 256 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 1dviA1 GLN 257 H -0.05 0.29 0.13 -0.55 8.47 8.30 1dviA1 GLN 257 HA -0.02 0.15 0.88 -0.75 4.36 4.62 1dviA1 GLN 257 HB2 -0.02 0.02 -0.11 -0.04 2.15 2.00 1dviA1 GLN 257 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 1dviA1 GLN 257 HG2 -0.01 -0.02 -0.20 -0.04 2.40 2.12 1dviA1 GLN 257 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 1dviA1 GLN 257 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 1dviA1 GLN 257 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1dviA1 VAL 258 H -0.01 0.26 0.14 -0.55 8.24 8.09 1dviA1 VAL 258 HA 0.03 0.17 0.92 -0.75 4.13 4.49 1dviA1 VAL 258 HB 0.14 -0.05 0.01 -0.04 2.12 2.17 1dviA1 VAL 258 HG13 0.07 0.01 -0.28 -0.04 0.97 0.74 1dviA1 VAL 258 HG23 0.16 0.01 -0.09 -0.04 0.95 0.99 1dviA1 ASN 259 H 0.05 0.08 0.17 -0.55 8.53 8.28 1dviA1 ASN 259 HA 0.01 0.24 0.71 -0.75 4.76 4.97 1dviA1 ASN 259 HB2 0.02 -0.03 0.21 -0.04 2.88 3.05 1dviA1 ASN 259 HB3 0.02 0.12 0.10 -0.04 2.79 2.99 1dviA1 ASN 259 HD21 0.02 0.06 0.04 -0.04 7.03 7.12 1dviA1 ASN 259 HD22 0.02 0.10 0.05 -0.04 7.74 7.88 1dviA1 ILE 260 H 0.04 0.21 0.17 -0.55 8.25 8.11 1dviA1 ILE 260 HA 0.18 0.14 0.45 -0.75 4.18 4.20 1dviA1 ILE 260 HB 0.04 0.06 0.13 -0.04 1.89 2.08 1dviA1 ILE 260 HG12 0.08 0.05 0.01 -0.04 1.49 1.59 1dviA1 ILE 260 HG13 0.13 -0.01 -0.08 -0.04 1.21 1.22 1dviA1 ILE 260 HG23 0.05 0.01 0.03 -0.04 0.93 0.98 1dviA1 ILE 260 HD13 0.23 0.01 0.04 -0.04 0.88 1.12 1dviA1 GLN 261 H 0.07 0.08 -0.09 -0.55 8.47 7.98 1dviA1 GLN 261 HA 0.06 0.13 0.37 -0.75 4.36 4.16 1dviA1 GLN 261 HB2 0.04 -0.04 0.05 -0.04 2.15 2.16 1dviA1 GLN 261 HB3 0.03 0.09 0.01 -0.04 2.02 2.12 1dviA1 GLN 261 HG2 0.04 -0.11 0.09 -0.04 2.40 2.37 1dviA1 GLN 261 HG3 0.02 0.08 0.03 -0.04 2.39 2.48 1dviA1 GLN 261 HE21 0.03 0.05 -0.01 -0.04 6.97 6.99 1dviA1 GLN 261 HE22 0.03 -0.02 0.01 -0.04 7.69 7.66 1dviA1 GLU 262 H 0.08 -0.01 -0.22 -0.55 8.60 7.91 1dviA1 GLU 262 HA 0.05 0.12 0.44 -0.75 4.29 4.15 1dviA1 GLU 262 HB2 0.10 -0.02 0.12 -0.04 2.09 2.26 1dviA1 GLU 262 HB3 0.07 0.11 0.04 -0.04 1.99 2.17 1dviA1 GLU 262 HG2 0.03 0.11 0.04 -0.04 2.34 2.48 1dviA1 GLU 262 HG3 0.04 -0.14 0.06 -0.04 2.34 2.27 1dviA1 TRP 263 H 0.28 0.45 -0.20 -0.55 7.97 7.95 1dviA1 TRP 263 HA 0.01 0.05 0.34 -0.75 4.62 4.27 1dviA1 TRP 263 HB2 0.01 0.03 -0.01 -0.04 3.23 3.22 1dviA1 TRP 263 HB3 0.01 0.01 0.13 -0.04 3.23 3.34 1dviA1 TRP 263 HD1 0.01 -0.00 -0.07 -0.04 7.22 7.11 1dviA1 TRP 263 HE1 0.01 0.00 -0.07 -0.04 10.20 10.10 1dviA1 TRP 263 HE3 0.01 -0.01 -0.04 -0.04 7.59 7.51 1dviA1 TRP 263 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 1dviA1 TRP 263 HZ3 0.02 0.02 -0.05 -0.04 7.13 7.08 1dviA1 TRP 263 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 1dviA1 LEU 264 H 0.14 0.54 -0.19 -0.55 8.37 8.32 1dviA1 LEU 264 HA -0.21 0.01 0.34 -0.75 4.35 3.74 1dviA1 LEU 264 HB2 0.04 0.09 0.16 -0.04 1.64 1.89 1dviA1 LEU 264 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 1dviA1 LEU 264 HG 0.18 0.16 0.11 -0.04 1.64 2.05 1dviA1 LEU 264 HD13 0.07 -0.03 -0.03 -0.04 0.93 0.90 1dviA1 LEU 264 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1dviA1 GLN 265 H -0.00 0.43 -0.20 -0.55 8.47 8.15 1dviA1 GLN 265 HA 0.00 0.00 0.44 -0.75 4.36 4.05 1dviA1 GLN 265 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.19 1dviA1 GLN 265 HB3 0.01 0.09 0.16 -0.04 2.02 2.24 1dviA1 GLN 265 HG2 0.02 0.07 -0.25 -0.04 2.40 2.20 1dviA1 GLN 265 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.35 1dviA1 GLN 265 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1dviA1 GLN 265 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 1dviA1 LEU 266 H -0.06 0.47 -0.13 -0.55 8.37 8.10 1dviA1 LEU 266 HA -0.03 0.09 0.43 -0.75 4.35 4.09 1dviA1 LEU 266 HB2 -0.14 0.06 0.11 -0.04 1.64 1.64 1dviA1 LEU 266 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 1dviA1 LEU 266 HG 0.01 0.02 0.04 -0.04 1.64 1.67 1dviA1 LEU 266 HD13 0.09 -0.04 -0.17 -0.04 0.93 0.77 1dviA1 LEU 266 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1dviA1 THR 267 H -0.38 0.45 -0.14 -0.55 8.28 7.65 1dviA1 THR 267 HA -0.27 0.15 0.66 -0.75 4.39 4.17 1dviA1 THR 267 HB -0.44 -0.05 -0.02 -0.04 4.32 3.77 1dviA1 THR 267 HG23 -1.33 0.00 -0.06 -0.04 1.22 -0.20 1dviA1 MET 268 H -0.15 0.68 0.04 -0.55 8.47 8.49 1dviA1 MET 268 HA -0.06 0.07 0.65 -0.75 4.52 4.43 1dviA1 MET 268 HB2 -0.01 0.13 0.08 -0.04 2.15 2.31 1dviA1 MET 268 HB3 0.00 -0.08 0.03 -0.04 2.03 1.94 1dviA1 MET 268 HG2 -0.11 -0.01 0.09 -0.04 2.63 2.56 1dviA1 MET 268 HG3 -0.02 -0.08 0.02 -0.04 2.56 2.44 1dviA1 MET 268 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1dviA1 TYR 269 H 0.07 0.41 -0.16 -0.55 8.29 8.06 1dviA1 TYR 269 HA -0.02 0.08 0.79 -0.75 4.56 4.65 1dviA1 TYR 269 HB2 -0.03 -0.11 0.12 -0.04 3.06 3.01 1dviA1 TYR 269 HB3 -0.03 0.15 0.23 -0.04 2.98 3.29 1dviA1 TYR 269 HD2 -0.00 0.04 0.03 -0.04 7.15 7.17 1dviA1 TYR 269 HE2 0.01 0.01 0.04 -0.04 6.85 6.87 1dviA1 SER 270 H -0.12 0.48 -0.46 -0.55 8.46 7.82 1dviA1 SER 270 HA -0.17 0.10 0.29 -0.75 4.49 3.95 1dviA1 SER 270 HB2 -0.07 -0.08 0.00 -0.04 3.95 3.76 1dviA1 SER 270 HB3 -0.08 0.24 -0.34 -0.04 3.93 3.72