============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 9 0.840 5.415 32.468 -1.503 -99.200 -91.000 HIS 13 0.900 2.961 37.284 -9.794 -99.200 -91.000 HIS 26 0.900 16.014 52.777 2.559 -99.200 -91.000 PHE 33 1.000 25.945 50.252 -1.564 -99.200 -91.000 PHE 46 1.000 9.152 46.891 -9.886 -99.200 -91.000 HIS 51 0.900 6.611 45.544 4.673 -99.200 -91.000 HIS 74 0.900 3.201 50.946 -3.778 -99.200 -91.000 TYR 86 0.840 5.323 45.077 13.056 -99.200 -91.000 TRP 94 1.040 -1.071 46.894 26.497 -99.200 -91.000 TRP6 94 1.020 0.182 48.577 25.431 -99.200 -91.000 HIS 97 0.900 -7.871 49.933 30.364 -99.200 -91.000 PHE 130 1.000 -0.555 48.806 21.076 -99.200 -91.000 TYR 136 0.840 7.102 37.211 29.502 -99.200 -91.000 PHE 138 1.000 11.712 42.552 34.753 -99.200 -91.000 HIS 152 0.900 11.581 55.224 14.258 -99.200 -91.000 HIS 157 0.900 0.327 54.928 18.015 -99.200 -91.000 TYR 160 0.840 0.074 58.920 23.870 -99.200 -91.000 HIS 163 0.900 2.454 49.599 29.932 -99.200 -91.000 PHE 167 1.000 18.734 45.690 25.966 -99.200 -91.000 TYR 171 0.840 11.130 56.760 19.371 -99.200 -91.000 PHE 176 1.000 11.470 46.572 30.053 -99.200 -91.000 PHE 191 1.000 11.352 40.057 22.422 -99.200 -91.000 HIS 193 0.900 10.210 38.299 14.607 -99.200 -91.000 PHE 199 1.000 1.123 38.622 1.097 -99.200 -91.000 HIS 201 0.900 0.898 35.391 -5.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpiA1 ALA 89 HA -0.01 -0.15 0.27 -0.75 4.34 3.70 1xpiA1 ALA 89 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1xpiA1 ALA 90 H -0.00 0.10 0.11 -0.55 8.40 8.06 1xpiA1 ALA 90 HA -0.00 0.13 0.36 -0.75 4.34 4.07 1xpiA1 ALA 90 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1xpiA1 LEU 91 H -0.00 0.24 0.07 -0.55 8.37 8.13 1xpiA1 LEU 91 HA -0.00 0.14 0.59 -0.75 4.35 4.32 1xpiA1 LEU 91 HB2 -0.01 0.07 0.11 -0.04 1.64 1.78 1xpiA1 LEU 91 HB3 -0.01 -0.02 0.11 -0.04 1.64 1.69 1xpiA1 LEU 91 HG -0.01 -0.00 -0.23 -0.04 1.64 1.36 1xpiA1 LEU 91 HD13 -0.01 0.00 0.05 -0.04 0.93 0.94 1xpiA1 LEU 91 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1xpiA1 ALA 92 H -0.00 0.05 -0.21 -0.55 8.40 7.69 1xpiA1 ALA 92 HA -0.00 0.09 0.30 -0.75 4.34 3.98 1xpiA1 ALA 92 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1xpiA1 ASP 93 H 0.00 0.22 -0.47 -0.55 8.40 7.60 1xpiA1 ASP 93 HA 0.01 0.17 0.49 -0.75 4.63 4.55 1xpiA1 ASP 93 HB2 0.00 0.16 0.09 -0.04 2.71 2.93 1xpiA1 ASP 93 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 1xpiA1 VAL 94 H 0.01 0.30 -0.22 -0.55 8.24 7.77 1xpiA1 VAL 94 HA 0.01 0.10 0.57 -0.75 4.13 4.06 1xpiA1 VAL 94 HB 0.00 0.08 0.11 -0.04 2.12 2.27 1xpiA1 VAL 94 HG13 0.01 0.01 0.01 -0.04 0.97 0.95 1xpiA1 VAL 94 HG23 0.00 0.00 0.11 -0.04 0.95 1.03 1xpiA1 ILE 95 H 0.01 0.25 -0.41 -0.55 8.25 7.55 1xpiA1 ILE 95 HA 0.02 0.07 0.73 -0.75 4.18 4.25 1xpiA1 ILE 95 HB 0.00 0.09 0.10 -0.04 1.89 2.04 1xpiA1 ILE 95 HG12 0.00 -0.01 -0.10 -0.04 1.49 1.34 1xpiA1 ILE 95 HG13 0.00 -0.05 -0.08 -0.04 1.21 1.05 1xpiA1 ILE 95 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 1xpiA1 ILE 95 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.79 1xpiA1 LEU 96 H 0.06 0.51 0.43 -0.55 8.37 8.82 1xpiA1 LEU 96 HA 0.07 0.15 0.63 -0.75 4.35 4.44 1xpiA1 LEU 96 HB2 0.10 -0.02 -0.14 -0.04 1.64 1.54 1xpiA1 LEU 96 HB3 0.10 -0.06 -0.04 -0.04 1.64 1.60 1xpiA1 LEU 96 HG 0.05 -0.01 -0.25 -0.04 1.64 1.39 1xpiA1 LEU 96 HD13 0.04 -0.01 -0.33 -0.04 0.93 0.59 1xpiA1 LEU 96 HD23 0.05 0.04 0.00 -0.04 0.89 0.94 1xpiA1 TYR 97 H 0.12 0.41 0.21 -0.55 8.29 8.48 1xpiA1 TYR 97 HA 0.05 0.14 0.70 -0.75 4.56 4.69 1xpiA1 TYR 97 HB2 0.07 0.12 -0.25 -0.04 3.06 2.97 1xpiA1 TYR 97 HB3 0.10 -0.10 -0.09 -0.04 2.98 2.85 1xpiA1 TYR 97 HD2 0.10 0.02 -0.18 -0.04 7.15 7.05 1xpiA1 TYR 97 HE2 0.15 -0.07 -0.10 -0.04 6.85 6.79 1xpiA1 GLU 98 H -0.67 0.30 0.17 -0.55 8.60 7.85 1xpiA1 GLU 98 HA -0.09 0.23 0.68 -0.75 4.29 4.36 1xpiA1 GLU 98 HB2 -0.07 0.00 -0.08 -0.04 2.09 1.91 1xpiA1 GLU 98 HB3 -0.12 -0.03 0.06 -0.04 1.99 1.85 1xpiA1 GLU 98 HG2 -0.05 0.09 0.02 -0.04 2.34 2.37 1xpiA1 GLU 98 HG3 -0.01 0.03 0.20 -0.04 2.34 2.51 1xpiA1 ASP 99 H 0.02 0.50 0.28 -0.55 8.40 8.65 1xpiA1 ASP 99 HA -0.04 0.17 0.25 -0.75 4.63 4.26 1xpiA1 ASP 99 HB2 0.12 -0.04 0.26 -0.04 2.71 3.01 1xpiA1 ASP 99 HB3 -0.04 0.20 0.17 -0.04 2.70 2.99 1xpiA1 ASP 100 H 0.10 0.16 0.15 -0.55 8.40 8.26 1xpiA1 ASP 100 HA -0.01 0.20 0.53 -0.75 4.63 4.61 1xpiA1 ASP 100 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.64 1xpiA1 ASP 100 HB3 -0.12 0.04 0.10 -0.04 2.70 2.68 1xpiA1 HIS 101 H 0.27 -0.05 -0.31 -0.55 8.41 7.78 1xpiA1 HIS 101 HA 0.05 0.14 0.65 -0.75 4.63 4.71 1xpiA1 HIS 101 HB2 0.09 -0.02 0.08 -0.04 3.26 3.37 1xpiA1 HIS 101 HB3 -0.04 -0.01 -0.00 -0.04 3.20 3.10 1xpiA1 HIS 101 HD2 0.20 -0.04 -0.02 -0.04 6.97 7.06 1xpiA1 HIS 101 HE1 0.05 0.08 -0.06 -0.04 7.75 7.77 1xpiA1 ILE 102 H 0.20 0.04 0.03 -0.55 8.25 7.98 1xpiA1 ILE 102 HA 0.07 0.26 1.12 -0.75 4.18 4.87 1xpiA1 ILE 102 HB 0.06 0.09 -0.10 -0.04 1.89 1.90 1xpiA1 ILE 102 HG12 0.32 -0.20 -0.05 -0.04 1.49 1.52 1xpiA1 ILE 102 HG13 0.42 0.05 -0.40 -0.04 1.21 1.24 1xpiA1 ILE 102 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.59 1xpiA1 ILE 102 HD13 0.25 0.02 -0.18 -0.04 0.88 0.93 1xpiA1 LEU 103 H 0.05 0.67 0.37 -0.55 8.37 8.92 1xpiA1 LEU 103 HA 0.07 0.23 0.99 -0.75 4.35 4.88 1xpiA1 LEU 103 HB2 0.02 0.05 -0.05 -0.04 1.64 1.62 1xpiA1 LEU 103 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 1xpiA1 LEU 103 HG 0.02 -0.00 -0.28 -0.04 1.64 1.34 1xpiA1 LEU 103 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 1xpiA1 LEU 103 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1xpiA1 VAL 104 H 0.10 0.71 0.35 -0.55 8.24 8.85 1xpiA1 VAL 104 HA 0.06 0.31 1.09 -0.75 4.13 4.83 1xpiA1 VAL 104 HB 0.21 -0.06 0.10 -0.04 2.12 2.33 1xpiA1 VAL 104 HG13 0.08 0.01 -0.20 -0.04 0.97 0.81 1xpiA1 VAL 104 HG23 0.16 -0.02 -0.28 -0.04 0.95 0.78 1xpiA1 LEU 105 H 0.03 0.59 0.39 -0.55 8.37 8.83 1xpiA1 LEU 105 HA 0.03 0.30 0.98 -0.75 4.35 4.91 1xpiA1 LEU 105 HB2 0.00 -0.05 0.05 -0.04 1.64 1.60 1xpiA1 LEU 105 HB3 0.01 0.09 -0.05 -0.04 1.64 1.64 1xpiA1 LEU 105 HG 0.01 -0.04 -0.20 -0.04 1.64 1.38 1xpiA1 LEU 105 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1xpiA1 LEU 105 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 1xpiA1 ASN 106 H 0.02 0.82 0.28 -0.55 8.53 9.11 1xpiA1 ASN 106 HA 0.02 0.04 0.57 -0.75 4.76 4.63 1xpiA1 ASN 106 HB2 0.04 0.06 0.09 -0.04 2.88 3.02 1xpiA1 ASN 106 HB3 0.03 0.02 0.23 -0.04 2.79 3.02 1xpiA1 ASN 106 HD21 0.08 0.21 -0.05 -0.04 7.03 7.23 1xpiA1 ASN 106 HD22 0.05 0.04 -0.01 -0.04 7.74 7.77 1xpiA1 LYS 107 H -0.00 0.72 -0.01 -0.55 8.42 8.57 1xpiA1 LYS 107 HA 0.00 0.09 0.48 -0.75 4.32 4.14 1xpiA1 LYS 107 HB2 -0.02 -0.07 0.02 -0.04 1.87 1.77 1xpiA1 LYS 107 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1xpiA1 LYS 107 HG2 -0.00 0.29 -0.10 -0.04 1.46 1.62 1xpiA1 LYS 107 HG3 -0.01 -0.12 -0.01 -0.04 1.46 1.28 1xpiA1 LYS 107 HD2 -0.03 -0.20 -0.05 -0.04 1.69 1.37 1xpiA1 LYS 107 HD3 -0.01 -0.09 -0.15 -0.04 1.68 1.39 1xpiA1 LYS 107 HE2 -0.01 -0.16 -0.02 -0.04 2.99 2.75 1xpiA1 LYS 107 HE3 0.01 -0.04 -0.16 -0.04 2.99 2.75 1xpiA1 PRO 108 HA 0.01 0.01 0.68 -0.51 4.44 4.63 1xpiA1 PRO 108 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 1xpiA1 PRO 108 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1xpiA1 PRO 108 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 1xpiA1 PRO 108 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1xpiA1 PRO 108 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1xpiA1 PRO 108 HD3 0.00 0.15 0.31 -0.04 3.65 4.07 1xpiA1 SER 109 H -0.01 -0.01 0.17 -0.55 8.46 8.07 1xpiA1 SER 109 HA 0.01 0.35 0.30 -0.75 4.49 4.40 1xpiA1 SER 109 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 1xpiA1 SER 109 HB3 -0.03 -0.12 0.12 -0.04 3.93 3.86 1xpiA1 GLY 110 H 0.01 0.46 0.21 -0.55 8.43 8.57 1xpiA1 GLY 110 HA2 0.00 -0.12 0.30 -0.51 4.01 3.68 1xpiA1 GLY 110 HA3 -0.00 0.15 0.74 -0.51 4.01 4.38 1xpiA1 THR 111 H -0.00 0.48 -0.30 -0.55 8.28 7.91 1xpiA1 THR 111 HA 0.00 0.09 1.00 -0.75 4.39 4.73 1xpiA1 THR 111 HB -0.00 0.09 0.09 -0.04 4.32 4.46 1xpiA1 THR 111 HG23 0.00 0.02 -0.05 -0.04 1.22 1.16 1xpiA1 ALA 112 H -0.01 0.15 0.17 -0.55 8.40 8.17 1xpiA1 ALA 112 HA -0.05 0.04 0.58 -0.75 4.34 4.16 1xpiA1 ALA 112 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1xpiA1 VAL 113 H -0.12 0.19 0.19 -0.55 8.24 7.96 1xpiA1 VAL 113 HA -0.03 0.11 0.59 -0.75 4.13 4.05 1xpiA1 VAL 113 HB -0.03 -0.01 0.16 -0.04 2.12 2.19 1xpiA1 VAL 113 HG13 -0.06 0.02 0.07 -0.04 0.97 0.97 1xpiA1 VAL 113 HG23 -0.10 -0.00 -0.00 -0.04 0.95 0.81 1xpiA1 HIS 114 H -0.24 0.29 -0.03 -0.55 8.41 7.89 1xpiA1 HIS 114 HA 0.03 -0.13 0.33 -0.75 4.63 4.11 1xpiA1 HIS 114 HB2 0.01 0.00 0.16 -0.04 3.26 3.39 1xpiA1 HIS 114 HB3 -0.00 0.09 -0.00 -0.04 3.20 3.24 1xpiA1 HIS 114 HD2 -0.01 -0.00 -0.12 -0.04 6.97 6.79 1xpiA1 HIS 114 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 1xpiA1 GLY 115 H 0.20 0.10 0.10 -0.55 8.43 8.28 1xpiA1 GLY 115 HA2 0.04 -0.03 -0.01 -0.51 4.01 3.50 1xpiA1 GLY 115 HA3 0.03 0.32 0.28 -0.51 4.01 4.13 1xpiA1 GLY 116 H -0.02 0.02 -0.02 -0.55 8.43 7.86 1xpiA1 GLY 116 HA2 0.05 0.15 0.52 -0.51 4.01 4.23 1xpiA1 GLY 116 HA3 -0.00 -0.04 0.30 -0.51 4.01 3.76 1xpiA1 SER 117 H 0.00 0.18 0.14 -0.55 8.46 8.23 1xpiA1 SER 117 HA -0.01 0.12 0.25 -0.75 4.49 4.10 1xpiA1 SER 117 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 1xpiA1 SER 117 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 1xpiA1 GLY 118 H -0.03 -0.07 -0.30 -0.55 8.43 7.48 1xpiA1 GLY 118 HA2 -0.04 0.24 0.73 -0.51 4.01 4.43 1xpiA1 GLY 118 HA3 -0.04 -0.08 0.31 -0.51 4.01 3.70 1xpiA1 LEU 119 H -0.06 0.12 0.04 -0.55 8.37 7.92 1xpiA1 LEU 119 HA -0.18 0.19 0.48 -0.75 4.35 4.08 1xpiA1 LEU 119 HB2 -0.06 -0.02 0.23 -0.04 1.64 1.75 1xpiA1 LEU 119 HB3 -0.08 0.04 0.13 -0.04 1.64 1.69 1xpiA1 LEU 119 HG -0.05 -0.06 0.04 -0.04 1.64 1.53 1xpiA1 LEU 119 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 1xpiA1 LEU 119 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1xpiA1 SER 120 H -0.28 0.62 0.09 -0.55 8.46 8.34 1xpiA1 SER 120 HA -0.20 0.16 0.57 -0.75 4.49 4.27 1xpiA1 SER 120 HB2 -0.05 0.06 0.13 -0.04 3.95 4.05 1xpiA1 SER 120 HB3 -0.07 0.04 -0.29 -0.04 3.93 3.56 1xpiA1 PHE 121 H 0.05 0.28 0.19 -0.55 8.34 8.30 1xpiA1 PHE 121 HA 0.02 0.11 0.87 -0.75 4.62 4.87 1xpiA1 PHE 121 HB2 0.00 0.03 -0.04 -0.04 3.15 3.11 1xpiA1 PHE 121 HB3 0.01 -0.00 0.01 -0.04 3.06 3.03 1xpiA1 PHE 121 HD2 0.00 -0.04 -0.03 -0.04 7.28 7.17 1xpiA1 PHE 121 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.30 1xpiA1 PHE 121 HZ -0.00 0.02 -0.06 -0.04 7.32 7.24 1xpiA1 GLY 122 H 0.19 0.00 -0.02 -0.55 8.43 8.06 1xpiA1 GLY 122 HA2 0.07 0.29 0.65 -0.51 4.01 4.51 1xpiA1 GLY 122 HA3 0.05 -0.01 -0.09 -0.51 4.01 3.45 1xpiA1 VAL 123 H 0.02 0.59 0.16 -0.55 8.24 8.45 1xpiA1 VAL 123 HA 0.01 0.06 0.31 -0.75 4.13 3.75 1xpiA1 VAL 123 HB -0.00 0.03 0.19 -0.04 2.12 2.29 1xpiA1 VAL 123 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 1xpiA1 VAL 123 HG23 -0.00 0.07 -0.00 -0.04 0.95 0.98 1xpiA1 ILE 124 H 0.05 0.46 -0.07 -0.55 8.25 8.14 1xpiA1 ILE 124 HA -0.01 0.08 0.17 -0.75 4.18 3.67 1xpiA1 ILE 124 HB 0.02 0.07 0.14 -0.04 1.89 2.07 1xpiA1 ILE 124 HG12 -0.04 -0.01 -0.00 -0.04 1.49 1.39 1xpiA1 ILE 124 HG13 -0.04 0.04 -0.06 -0.04 1.21 1.11 1xpiA1 ILE 124 HG23 0.06 0.00 0.13 -0.04 0.93 1.09 1xpiA1 ILE 124 HD13 -0.05 -0.00 -0.19 -0.04 0.88 0.59 1xpiA1 GLU 125 H 0.07 -0.01 -0.11 -0.55 8.60 8.01 1xpiA1 GLU 125 HA -0.01 0.12 0.49 -0.75 4.29 4.13 1xpiA1 GLU 125 HB2 0.15 -0.03 0.10 -0.04 2.09 2.27 1xpiA1 GLU 125 HB3 0.01 0.09 0.05 -0.04 1.99 2.09 1xpiA1 GLU 125 HG2 0.30 0.12 0.09 -0.04 2.34 2.81 1xpiA1 GLU 125 HG3 0.10 0.06 0.05 -0.04 2.34 2.51 1xpiA1 GLY 126 H -0.00 0.48 -0.16 -0.55 8.43 8.20 1xpiA1 GLY 126 HA2 -0.10 0.02 0.36 -0.51 4.01 3.77 1xpiA1 GLY 126 HA3 -0.04 0.07 0.22 -0.51 4.01 3.75 1xpiA1 LEU 127 H -0.03 0.37 -0.30 -0.55 8.37 7.87 1xpiA1 LEU 127 HA -0.03 0.06 0.40 -0.75 4.35 4.02 1xpiA1 LEU 127 HB2 -0.03 0.11 0.08 -0.04 1.64 1.75 1xpiA1 LEU 127 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 1xpiA1 LEU 127 HG -0.02 0.11 -0.02 -0.04 1.64 1.67 1xpiA1 LEU 127 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1xpiA1 LEU 127 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 1xpiA1 ARG 128 H -0.04 0.43 -0.07 -0.55 8.46 8.22 1xpiA1 ARG 128 HA -0.04 0.04 0.37 -0.75 4.34 3.96 1xpiA1 ARG 128 HB2 -0.05 0.01 0.12 -0.04 1.90 1.94 1xpiA1 ARG 128 HB3 -0.04 -0.00 0.00 -0.04 1.80 1.72 1xpiA1 ARG 128 HG2 -0.06 -0.01 -0.01 -0.04 1.67 1.54 1xpiA1 ARG 128 HG3 -0.05 0.19 0.05 -0.04 1.67 1.82 1xpiA1 ARG 128 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.05 1xpiA1 ARG 128 HD3 -0.06 0.05 -0.01 -0.04 3.22 3.16 1xpiA1 ALA 129 H -0.07 0.38 -0.36 -0.55 8.40 7.80 1xpiA1 ALA 129 HA -0.07 0.03 0.34 -0.75 4.34 3.89 1xpiA1 ALA 129 HB3 -0.12 0.02 0.07 -0.04 1.41 1.34 1xpiA1 LEU 130 H -0.05 0.27 -0.60 -0.55 8.37 7.45 1xpiA1 LEU 130 HA -0.03 0.08 0.74 -0.75 4.35 4.39 1xpiA1 LEU 130 HB2 -0.03 0.22 0.09 -0.04 1.64 1.87 1xpiA1 LEU 130 HB3 -0.02 -0.09 0.12 -0.04 1.64 1.60 1xpiA1 LEU 130 HG -0.04 0.04 -0.04 -0.04 1.64 1.57 1xpiA1 LEU 130 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.83 1xpiA1 LEU 130 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.83 1xpiA1 ARG 131 H -0.03 0.45 -0.36 -0.55 8.46 7.96 1xpiA1 ARG 131 HA -0.02 0.14 0.72 -0.75 4.34 4.42 1xpiA1 ALA 134 HA -0.00 -0.00 0.24 -0.75 4.34 3.82 1xpiA1 ALA 134 HB3 0.01 -0.02 0.07 -0.04 1.41 1.42 1xpiA1 ARG 135 H 0.00 0.15 0.16 -0.55 8.46 8.22 1xpiA1 ARG 135 HA 0.04 -0.03 0.20 -0.75 4.34 3.80 1xpiA1 PHE 136 H 0.17 0.07 0.17 -0.55 8.34 8.20 1xpiA1 PHE 136 HA -0.02 0.09 0.57 -0.75 4.62 4.51 1xpiA1 PHE 136 HB2 -0.02 -0.02 0.09 -0.04 3.15 3.16 1xpiA1 PHE 136 HB3 -0.03 0.10 0.05 -0.04 3.06 3.15 1xpiA1 PHE 136 HD2 -0.02 0.03 -0.45 -0.04 7.28 6.79 1xpiA1 PHE 136 HE2 -0.03 0.00 -0.22 -0.04 7.38 7.09 1xpiA1 PHE 136 HZ -0.05 0.01 -0.12 -0.04 7.32 7.11 1xpiA1 LEU 137 H -0.56 0.24 0.15 -0.55 8.37 7.66 1xpiA1 LEU 137 HA -0.15 0.33 0.70 -0.75 4.35 4.47 1xpiA1 LEU 137 HB2 -0.11 0.06 -0.26 -0.04 1.64 1.28 1xpiA1 LEU 137 HB3 -0.15 -0.06 0.01 -0.04 1.64 1.39 1xpiA1 LEU 137 HG -0.07 -0.09 -0.15 -0.04 1.64 1.29 1xpiA1 LEU 137 HD13 -0.02 0.04 -0.07 -0.04 0.93 0.84 1xpiA1 LEU 137 HD23 -0.05 0.00 -0.19 -0.04 0.89 0.61 1xpiA1 GLU 138 H -0.16 0.59 0.22 -0.55 8.60 8.70 1xpiA1 GLU 138 HA -0.18 0.12 0.78 -0.75 4.29 4.26 1xpiA1 GLU 138 HB2 -0.49 0.05 -0.22 -0.04 2.09 1.38 1xpiA1 GLU 138 HB3 -0.12 -0.08 -0.04 -0.04 1.99 1.71 1xpiA1 GLU 138 HG2 -0.01 0.20 -0.09 -0.04 2.34 2.40 1xpiA1 GLU 138 HG3 -0.08 -0.04 0.12 -0.04 2.34 2.30 1xpiA1 LEU 139 H -0.05 0.14 0.14 -0.55 8.37 8.06 1xpiA1 LEU 139 HA -0.02 0.08 0.76 -0.75 4.35 4.42 1xpiA1 LEU 139 HB2 0.01 -0.03 0.11 -0.04 1.64 1.68 1xpiA1 LEU 139 HB3 -0.04 0.25 0.07 -0.04 1.64 1.88 1xpiA1 LEU 139 HG -0.02 -0.06 0.05 -0.04 1.64 1.57 1xpiA1 LEU 139 HD13 0.07 0.02 -0.01 -0.04 0.93 0.98 1xpiA1 LEU 139 HD23 -0.05 0.02 0.02 -0.04 0.89 0.84 1xpiA1 VAL 140 H 0.04 0.62 0.45 -0.55 8.24 8.79 1xpiA1 VAL 140 HA 0.09 0.06 0.49 -0.75 4.13 4.02 1xpiA1 VAL 140 HB 0.12 0.08 0.09 -0.04 2.12 2.37 1xpiA1 VAL 140 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.84 1xpiA1 VAL 140 HG23 -0.03 -0.04 -0.08 -0.04 0.95 0.77 1xpiA1 HIS 141 H -0.01 0.27 0.11 -0.55 8.41 8.23 1xpiA1 HIS 141 HA 0.04 0.16 0.64 -0.75 4.63 4.72 1xpiA1 HIS 141 HB2 0.03 0.00 0.12 -0.04 3.26 3.38 1xpiA1 HIS 141 HB3 0.02 0.10 -0.23 -0.04 3.20 3.05 1xpiA1 HIS 141 HD2 0.05 0.11 -0.10 -0.04 6.97 6.99 1xpiA1 HIS 141 HE1 -0.06 -0.44 0.10 -0.04 7.75 7.31 1xpiA1 ARG 142 H 0.07 0.22 0.15 -0.55 8.46 8.35 1xpiA1 ARG 142 HA -0.16 0.21 1.05 -0.75 4.34 4.69 1xpiA1 ARG 142 HB2 0.03 -0.02 0.00 -0.04 1.90 1.87 1xpiA1 ARG 142 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 1xpiA1 ARG 142 HG2 0.04 0.05 -0.08 -0.04 1.67 1.64 1xpiA1 ARG 142 HG3 0.05 0.01 -0.30 -0.04 1.67 1.39 1xpiA1 ARG 142 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 1xpiA1 ARG 142 HD3 0.31 0.03 -0.08 -0.04 3.22 3.44 1xpiA1 LEU 143 H -0.07 0.22 0.16 -0.55 8.37 8.13 1xpiA1 LEU 143 HA 0.11 0.10 0.64 -0.75 4.35 4.44 1xpiA1 LEU 143 HB2 -0.00 0.06 -0.04 -0.04 1.64 1.62 1xpiA1 LEU 143 HB3 0.07 -0.01 -0.07 -0.04 1.64 1.59 1xpiA1 LEU 143 HG -0.04 -0.08 -0.23 -0.04 1.64 1.25 1xpiA1 LEU 143 HD13 -0.01 0.05 -0.45 -0.04 0.93 0.47 1xpiA1 LEU 143 HD23 0.17 0.03 -0.04 -0.04 0.89 1.01 1xpiA1 ASP 144 H 0.11 0.05 0.07 -0.55 8.40 8.09 1xpiA1 ASP 144 HA 0.04 0.18 0.60 -0.75 4.63 4.70 1xpiA1 ASP 144 HB2 0.14 -0.07 0.20 -0.04 2.71 2.95 1xpiA1 ASP 144 HB3 0.21 0.03 0.09 -0.04 2.70 2.98 1xpiA1 ARG 145 H 0.04 0.08 0.18 -0.55 8.46 8.20 1xpiA1 ARG 145 HA -0.01 0.24 0.19 -0.75 4.34 4.01 1xpiA1 ARG 145 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 1xpiA1 ARG 145 HB3 0.01 -0.09 0.11 -0.04 1.80 1.80 1xpiA1 ARG 145 HG2 0.00 -0.04 -0.36 -0.04 1.67 1.23 1xpiA1 ARG 145 HG3 -0.01 -0.01 -0.32 -0.04 1.67 1.29 1xpiA1 ARG 145 HD2 -0.00 0.13 -0.01 -0.04 3.22 3.30 1xpiA1 ARG 145 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1xpiA1 ASP 146 H 0.03 -0.05 -0.08 -0.55 8.40 7.75 1xpiA1 ASP 146 HA 0.02 0.04 0.72 -0.75 4.63 4.65 1xpiA1 ASP 146 HB2 0.03 -0.07 0.11 -0.04 2.71 2.74 1xpiA1 ASP 146 HB3 0.04 -0.01 0.19 -0.04 2.70 2.89 1xpiA1 THR 147 H 0.06 -0.01 -0.45 -0.55 8.28 7.33 1xpiA1 THR 147 HA 0.10 0.23 0.69 -0.75 4.39 4.66 1xpiA1 THR 147 HB 0.11 0.04 -0.01 -0.04 4.32 4.42 1xpiA1 THR 147 HG23 0.20 0.04 -0.13 -0.04 1.22 1.29 1xpiA1 SER 148 H 0.12 0.32 0.40 -0.55 8.46 8.75 1xpiA1 SER 148 HA 0.05 0.39 0.72 -0.75 4.49 4.89 1xpiA1 SER 148 HB2 0.14 0.08 0.17 -0.04 3.95 4.30 1xpiA1 SER 148 HB3 0.06 -0.10 0.01 -0.04 3.93 3.85 1xpiA1 GLY 149 H 0.02 0.51 0.23 -0.55 8.43 8.64 1xpiA1 GLY 149 HA2 -0.10 0.06 0.27 -0.51 4.01 3.73 1xpiA1 GLY 149 HA3 -0.46 0.15 0.85 -0.51 4.01 4.04 1xpiA1 VAL 150 H -0.24 0.59 0.23 -0.55 8.24 8.28 1xpiA1 VAL 150 HA -0.02 0.22 0.28 -0.75 4.13 3.85 1xpiA1 VAL 150 HB -0.12 -0.05 -0.09 -0.04 2.12 1.82 1xpiA1 VAL 150 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1xpiA1 VAL 150 HG23 -0.05 0.08 -0.23 -0.04 0.95 0.70 1xpiA1 LEU 151 H 0.02 0.60 0.33 -0.55 8.37 8.77 1xpiA1 LEU 151 HA 0.09 0.11 0.87 -0.75 4.35 4.66 1xpiA1 LEU 151 HB2 -0.04 0.11 -0.09 -0.04 1.64 1.58 1xpiA1 LEU 151 HB3 -0.01 -0.07 0.13 -0.04 1.64 1.64 1xpiA1 LEU 151 HG -0.08 -0.01 -0.28 -0.04 1.64 1.23 1xpiA1 LEU 151 HD13 -0.32 -0.01 -0.02 -0.04 0.93 0.53 1xpiA1 LEU 151 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1xpiA1 LEU 152 H 0.47 0.17 0.10 -0.55 8.37 8.56 1xpiA1 LEU 152 HA 0.01 0.26 0.96 -0.75 4.35 4.83 1xpiA1 LEU 152 HB2 -0.10 0.03 -0.05 -0.04 1.64 1.47 1xpiA1 LEU 152 HB3 0.12 -0.04 0.11 -0.04 1.64 1.79 1xpiA1 LEU 152 HG -0.12 -0.05 -0.28 -0.04 1.64 1.15 1xpiA1 LEU 152 HD13 -0.30 0.02 -0.13 -0.04 0.93 0.47 1xpiA1 LEU 152 HD23 -0.52 0.01 -0.12 -0.04 0.89 0.22 1xpiA1 VAL 153 H 0.01 0.83 0.45 -0.55 8.24 8.98 1xpiA1 VAL 153 HA -0.01 0.10 0.99 -0.75 4.13 4.45 1xpiA1 VAL 153 HB 0.00 -0.01 0.12 -0.04 2.12 2.20 1xpiA1 VAL 153 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 1xpiA1 VAL 153 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 1xpiA1 ALA 154 H 0.01 0.59 0.32 -0.55 8.40 8.78 1xpiA1 ALA 154 HA 0.05 0.14 1.05 -0.75 4.34 4.82 1xpiA1 ALA 154 HB3 0.10 0.00 0.07 -0.04 1.41 1.54 1xpiA1 LYS 155 H 0.09 0.65 0.38 -0.55 8.42 8.98 1xpiA1 LYS 155 HA 0.14 0.33 0.88 -0.75 4.32 4.91 1xpiA1 LYS 155 HB2 0.04 0.02 -0.33 -0.04 1.87 1.56 1xpiA1 LYS 155 HB3 0.04 0.01 0.08 -0.04 1.79 1.89 1xpiA1 LYS 155 HG2 0.03 0.05 -0.13 -0.04 1.46 1.37 1xpiA1 LYS 155 HG3 0.04 -0.09 -0.39 -0.04 1.46 0.98 1xpiA1 LYS 155 HD2 0.02 -0.04 -0.26 -0.04 1.69 1.37 1xpiA1 LYS 155 HD3 0.05 -0.05 -0.43 -0.04 1.68 1.21 1xpiA1 LYS 155 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 1xpiA1 LYS 155 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1xpiA1 LYS 156 H 0.10 0.11 0.20 -0.55 8.42 8.28 1xpiA1 LYS 156 HA -0.11 0.25 0.84 -0.75 4.32 4.56 1xpiA1 LYS 156 HB2 -0.02 -0.13 0.13 -0.04 1.87 1.80 1xpiA1 LYS 156 HB3 -0.11 -0.15 0.10 -0.04 1.79 1.59 1xpiA1 LYS 156 HG2 -0.11 0.10 0.09 -0.04 1.46 1.50 1xpiA1 LYS 156 HG3 -0.14 0.23 -0.13 -0.04 1.46 1.38 1xpiA1 LYS 156 HD2 -0.49 -0.11 -0.04 -0.04 1.69 1.01 1xpiA1 LYS 156 HD3 -0.16 -0.04 0.01 -0.04 1.68 1.46 1xpiA1 LYS 156 HE2 -0.37 0.30 -0.10 -0.04 2.99 2.77 1xpiA1 LYS 156 HE3 -0.65 -0.08 -0.09 -0.04 2.99 2.13 1xpiA1 ARG 157 H -0.56 0.26 0.15 -0.55 8.46 7.76 1xpiA1 ARG 157 HA -0.79 0.12 0.46 -0.75 4.34 3.38 1xpiA1 ARG 157 HB2 -0.30 -0.01 0.13 -0.04 1.90 1.68 1xpiA1 ARG 157 HB3 -0.29 0.06 0.03 -0.04 1.80 1.56 1xpiA1 ARG 157 HG2 -0.75 0.05 0.02 -0.04 1.67 0.95 1xpiA1 ARG 157 HG3 -1.02 -0.02 0.07 -0.04 1.67 0.66 1xpiA1 ARG 157 HD2 -0.18 0.00 0.05 -0.04 3.22 3.04 1xpiA1 ARG 157 HD3 -0.15 0.02 0.02 -0.04 3.22 3.07 1xpiA1 SER 158 H -0.15 0.12 -0.06 -0.55 8.46 7.83 1xpiA1 SER 158 HA -0.05 0.11 0.40 -0.75 4.49 4.20 1xpiA1 SER 158 HB2 0.02 0.10 0.03 -0.04 3.95 4.06 1xpiA1 SER 158 HB3 -0.03 0.03 0.09 -0.04 3.93 3.99 1xpiA1 ALA 159 H -0.03 0.04 -0.45 -0.55 8.40 7.42 1xpiA1 ALA 159 HA 0.02 0.09 0.49 -0.75 4.34 4.20 1xpiA1 ALA 159 HB3 0.07 0.00 0.15 -0.04 1.41 1.59 1xpiA1 LEU 160 H -0.04 0.43 0.01 -0.55 8.37 8.22 1xpiA1 LEU 160 HA -0.14 0.01 0.48 -0.75 4.35 3.96 1xpiA1 LEU 160 HB2 0.12 0.01 0.08 -0.04 1.64 1.81 1xpiA1 LEU 160 HB3 -0.08 0.07 0.09 -0.04 1.64 1.68 1xpiA1 LEU 160 HG -1.00 -0.02 -0.10 -0.04 1.64 0.48 1xpiA1 LEU 160 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.69 1xpiA1 LEU 160 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 1xpiA1 ARG 161 H -0.08 0.63 -0.09 -0.55 8.46 8.37 1xpiA1 ARG 161 HA 0.01 0.01 0.47 -0.75 4.34 4.08 1xpiA1 ARG 161 HB2 -0.03 0.02 0.11 -0.04 1.90 1.95 1xpiA1 ARG 161 HB3 -0.02 0.13 0.16 -0.04 1.80 2.03 1xpiA1 ARG 161 HG2 0.01 0.03 -0.20 -0.04 1.67 1.46 1xpiA1 ARG 161 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 1xpiA1 ARG 161 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1xpiA1 ARG 161 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1xpiA1 SER 162 H -0.01 0.54 -0.12 -0.55 8.46 8.32 1xpiA1 SER 162 HA 0.02 0.03 0.52 -0.75 4.49 4.31 1xpiA1 SER 162 HB2 0.01 0.03 0.15 -0.04 3.95 4.11 1xpiA1 SER 162 HB3 0.00 0.03 0.22 -0.04 3.93 4.14 1xpiA1 LEU 163 H -0.02 0.59 -0.04 -0.55 8.37 8.36 1xpiA1 LEU 163 HA 0.02 0.02 0.38 -0.75 4.35 4.01 1xpiA1 LEU 163 HB2 -0.05 0.02 0.11 -0.04 1.64 1.67 1xpiA1 LEU 163 HB3 -0.06 -0.04 -0.04 -0.04 1.64 1.46 1xpiA1 LEU 163 HG -0.03 0.03 0.06 -0.04 1.64 1.66 1xpiA1 LEU 163 HD13 -0.11 -0.04 -0.15 -0.04 0.93 0.59 1xpiA1 LEU 163 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.66 1xpiA1 HIS 164 H 0.04 0.70 0.06 -0.55 8.41 8.67 1xpiA1 HIS 164 HA 0.01 0.03 0.63 -0.75 4.63 4.55 1xpiA1 HIS 164 HB2 0.02 0.17 0.20 -0.04 3.26 3.61 1xpiA1 HIS 164 HB3 0.02 -0.05 -0.05 -0.04 3.20 3.07 1xpiA1 HIS 164 HD2 0.03 0.03 0.11 -0.04 6.97 7.09 1xpiA1 HIS 164 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 1xpiA1 GLU 165 H 0.11 0.49 -0.19 -0.55 8.60 8.47 1xpiA1 GLU 165 HA 0.04 -0.01 0.52 -0.75 4.29 4.10 1xpiA1 GLU 165 HB2 0.05 0.02 0.15 -0.04 2.09 2.27 1xpiA1 GLU 165 HB3 0.04 0.16 0.20 -0.04 1.99 2.35 1xpiA1 GLU 165 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1xpiA1 GLU 165 HG3 0.03 -0.00 -0.13 -0.04 2.34 2.19 1xpiA1 GLN 166 H 0.05 0.56 -0.02 -0.55 8.47 8.51 1xpiA1 GLN 166 HA 0.03 0.02 0.47 -0.75 4.36 4.12 1xpiA1 GLN 166 HB2 0.04 0.09 0.05 -0.04 2.15 2.30 1xpiA1 GLN 166 HB3 0.05 0.02 -0.25 -0.04 2.02 1.80 1xpiA1 GLN 166 HG2 0.04 -0.03 0.01 -0.04 2.40 2.39 1xpiA1 GLN 166 HG3 0.04 0.27 0.07 -0.04 2.39 2.74 1xpiA1 GLN 166 HE21 0.12 0.44 0.00 -0.04 6.97 7.49 1xpiA1 GLN 166 HE22 0.05 -0.02 -0.19 -0.04 7.69 7.49 1xpiA1 LEU 167 H 0.04 0.52 -0.21 -0.55 8.37 8.17 1xpiA1 LEU 167 HA 0.01 -0.00 0.47 -0.75 4.35 4.08 1xpiA1 LEU 167 HB2 0.05 0.18 0.25 -0.04 1.64 2.08 1xpiA1 LEU 167 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.54 1xpiA1 LEU 167 HG 0.01 0.04 0.04 -0.04 1.64 1.69 1xpiA1 LEU 167 HD13 0.09 -0.03 0.04 -0.04 0.93 0.99 1xpiA1 LEU 167 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.81 1xpiA1 ARG 168 H 0.02 0.53 -0.09 -0.55 8.46 8.37 1xpiA1 ARG 168 HA -0.00 -0.00 0.47 -0.75 4.34 4.04 1xpiA1 ARG 168 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 1xpiA1 ARG 168 HB3 0.01 0.08 0.16 -0.04 1.80 2.01 1xpiA1 ARG 168 HG2 -0.00 -0.00 -0.07 -0.04 1.67 1.56 1xpiA1 ARG 168 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.66 1xpiA1 ARG 168 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1xpiA1 ARG 168 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 1xpiA1 GLU 169 H 0.01 0.54 -0.19 -0.55 8.60 8.42 1xpiA1 GLU 169 HA 0.01 0.06 0.43 -0.75 4.29 4.03 1xpiA1 GLU 169 HB2 0.02 0.05 0.09 -0.04 2.09 2.20 1xpiA1 GLU 169 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 1xpiA1 GLU 169 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 1xpiA1 GLU 169 HG3 0.01 -0.07 -0.00 -0.04 2.34 2.24 1xpiA1 LYS 170 H 0.01 0.35 -0.86 -0.55 8.42 7.37 1xpiA1 LYS 170 HA 0.01 0.11 0.37 -0.75 4.32 4.05 1xpiA1 LYS 170 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 1xpiA1 LYS 170 HB3 0.00 -0.00 0.26 -0.04 1.79 2.01 1xpiA1 LYS 170 HG2 0.00 -0.02 -0.18 -0.04 1.46 1.22 1xpiA1 LYS 170 HG3 0.00 -0.11 -0.02 -0.04 1.46 1.30 1xpiA1 LYS 170 HD2 -0.00 0.23 0.09 -0.04 1.69 1.97 1xpiA1 LYS 170 HD3 0.00 0.19 0.07 -0.04 1.68 1.90 1xpiA1 LYS 170 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1xpiA1 LYS 170 HE3 0.00 -0.14 -0.15 -0.04 2.99 2.67 1xpiA1 GLY 171 H 0.02 0.47 -0.28 -0.55 8.43 8.09 1xpiA1 GLY 171 HA2 0.01 0.11 0.63 -0.51 4.01 4.24 1xpiA1 GLY 171 HA3 0.02 -0.10 0.30 -0.51 4.01 3.72 1xpiA1 MET 172 H 0.02 0.17 -0.36 -0.55 8.47 7.75 1xpiA1 MET 172 HA 0.06 0.26 0.65 -0.75 4.52 4.73 1xpiA1 MET 172 HB2 -0.00 -0.00 -0.04 -0.04 2.15 2.06 1xpiA1 MET 172 HB3 -0.00 -0.01 -0.03 -0.04 2.03 1.95 1xpiA1 MET 172 HG2 0.11 0.05 0.10 -0.04 2.63 2.85 1xpiA1 MET 172 HG3 0.03 -0.08 -0.35 -0.04 2.56 2.11 1xpiA1 MET 172 HE3 -0.19 -0.01 -0.11 -0.04 2.10 1.76 1xpiA1 GLN 173 H 0.03 0.50 0.23 -0.55 8.47 8.69 1xpiA1 GLN 173 HA 0.01 0.21 0.62 -0.75 4.36 4.45 1xpiA1 GLN 173 HB2 0.00 0.04 -0.07 -0.04 2.15 2.08 1xpiA1 GLN 173 HB3 0.00 -0.13 0.10 -0.04 2.02 1.95 1xpiA1 GLN 173 HG2 -0.00 -0.03 -0.11 -0.04 2.40 2.22 1xpiA1 GLN 173 HG3 -0.00 0.09 0.02 -0.04 2.39 2.46 1xpiA1 GLN 173 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1xpiA1 GLN 173 HE22 -0.01 -0.03 -0.12 -0.04 7.69 7.49 1xpiA1 LYS 174 H 0.02 0.34 0.06 -0.55 8.42 8.29 1xpiA1 LYS 174 HA -0.04 0.25 0.96 -0.75 4.32 4.74 1xpiA1 LYS 174 HB2 0.13 0.06 0.19 -0.04 1.87 2.21 1xpiA1 LYS 174 HB3 0.08 -0.04 0.02 -0.04 1.79 1.81 1xpiA1 LYS 174 HG2 -0.11 0.02 0.06 -0.04 1.46 1.39 1xpiA1 LYS 174 HG3 -0.07 0.02 -0.07 -0.04 1.46 1.31 1xpiA1 LYS 174 HD2 -0.43 -0.04 -0.04 -0.04 1.69 1.14 1xpiA1 LYS 174 HD3 0.09 -0.03 -0.01 -0.04 1.68 1.69 1xpiA1 LYS 174 HE2 -0.36 -0.06 -0.03 -0.04 2.99 2.51 1xpiA1 LYS 174 HE3 -0.19 0.02 -0.01 -0.04 2.99 2.77 1xpiA1 ASP 175 H -0.04 0.59 0.26 -0.55 8.40 8.65 1xpiA1 ASP 175 HA 0.09 0.21 0.93 -0.75 4.63 5.10 1xpiA1 ASP 175 HB2 -0.01 -0.07 0.12 -0.04 2.71 2.71 1xpiA1 ASP 175 HB3 0.02 0.03 -0.00 -0.04 2.70 2.70 1xpiA1 TYR 176 H 0.25 0.70 0.44 -0.55 8.29 9.13 1xpiA1 TYR 176 HA 0.00 0.03 1.26 -0.75 4.56 5.10 1xpiA1 TYR 176 HB2 -0.00 0.08 0.15 -0.04 3.06 3.25 1xpiA1 TYR 176 HB3 0.05 -0.05 -0.02 -0.04 2.98 2.91 1xpiA1 TYR 176 HD2 0.00 0.05 -0.20 -0.04 7.15 6.97 1xpiA1 TYR 176 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1xpiA1 LEU 177 H 0.22 0.69 0.46 -0.55 8.37 9.19 1xpiA1 LEU 177 HA 0.12 0.29 1.00 -0.75 4.35 5.00 1xpiA1 LEU 177 HB2 0.28 -0.04 0.12 -0.04 1.64 1.96 1xpiA1 LEU 177 HB3 0.20 -0.00 -0.07 -0.04 1.64 1.73 1xpiA1 LEU 177 HG 0.12 -0.05 -0.25 -0.04 1.64 1.42 1xpiA1 LEU 177 HD13 0.14 0.00 -0.07 -0.04 0.93 0.97 1xpiA1 LEU 177 HD23 0.06 0.02 -0.11 -0.04 0.89 0.82 1xpiA1 ALA 178 H 0.06 0.63 0.34 -0.55 8.40 8.89 1xpiA1 ALA 178 HA 0.24 0.34 1.09 -0.75 4.34 5.26 1xpiA1 ALA 178 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.38 1xpiA1 LEU 179 H -0.00 0.41 0.31 -0.55 8.37 8.55 1xpiA1 LEU 179 HA -0.15 0.27 1.00 -0.75 4.35 4.72 1xpiA1 LEU 179 HB2 -1.37 -0.01 0.05 -0.04 1.64 0.28 1xpiA1 LEU 179 HB3 -0.30 -0.11 0.23 -0.04 1.64 1.43 1xpiA1 LEU 179 HG 0.14 0.04 -0.17 -0.04 1.64 1.61 1xpiA1 LEU 179 HD13 -0.05 0.05 -0.18 -0.04 0.93 0.71 1xpiA1 LEU 179 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.66 1xpiA1 VAL 180 H 0.09 0.70 0.39 -0.55 8.24 8.87 1xpiA1 VAL 180 HA 0.24 0.14 0.86 -0.75 4.13 4.61 1xpiA1 VAL 180 HB 0.24 0.26 -0.13 -0.04 2.12 2.44 1xpiA1 VAL 180 HG13 0.07 -0.03 -0.32 -0.04 0.97 0.65 1xpiA1 VAL 180 HG23 0.16 0.04 -0.16 -0.04 0.95 0.96 1xpiA1 ARG 181 H -0.09 0.59 0.05 -0.55 8.46 8.46 1xpiA1 ARG 181 HA -1.38 0.02 0.61 -0.75 4.34 2.85 1xpiA1 ARG 181 HB2 -0.59 -0.04 0.11 -0.04 1.90 1.33 1xpiA1 ARG 181 HB3 -0.22 0.05 0.11 -0.04 1.80 1.70 1xpiA1 ARG 181 HG2 -0.29 0.09 -0.08 -0.04 1.67 1.34 1xpiA1 ARG 181 HG3 -0.79 -0.08 0.09 -0.04 1.67 0.85 1xpiA1 ARG 181 HD2 -0.08 -0.04 0.00 -0.04 3.22 3.06 1xpiA1 ARG 181 HD3 -0.08 -0.13 0.02 -0.04 3.22 2.99 1xpiA1 GLY 182 H -0.15 0.42 0.25 -0.55 8.43 8.40 1xpiA1 GLY 182 HA2 0.06 0.02 0.15 -0.51 4.01 3.74 1xpiA1 GLY 182 HA3 0.09 0.07 0.32 -0.51 4.01 3.98 1xpiA1 GLN 183 H 0.10 0.19 0.00 -0.55 8.47 8.22 1xpiA1 GLN 183 HA -0.00 0.13 0.70 -0.75 4.36 4.44 1xpiA1 GLN 183 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 1xpiA1 GLN 183 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.99 1xpiA1 GLN 183 HG2 0.05 -0.09 -0.33 -0.04 2.40 1.99 1xpiA1 GLN 183 HG3 0.03 0.00 -0.06 -0.04 2.39 2.32 1xpiA1 GLN 183 HE21 -0.01 0.10 0.02 -0.04 6.97 7.03 1xpiA1 GLN 183 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.64 1xpiA1 TRP 184 H 0.02 0.12 -0.06 -0.55 7.97 7.50 1xpiA1 TRP 184 HA -0.99 0.08 0.33 -0.75 4.62 3.29 1xpiA1 TRP 184 HB2 -0.34 0.01 -0.05 -0.04 3.23 2.82 1xpiA1 TRP 184 HB3 -0.21 -0.07 -0.05 -0.04 3.23 2.86 1xpiA1 TRP 184 HD1 -0.14 -0.07 -0.47 -0.04 7.22 6.50 1xpiA1 TRP 184 HE1 -0.14 0.58 0.01 -0.04 10.20 10.62 1xpiA1 TRP 184 HE3 -0.32 0.02 -0.12 -0.04 7.59 7.12 1xpiA1 TRP 184 HZ2 -0.84 0.02 -0.20 -0.04 7.44 6.38 1xpiA1 TRP 184 HZ3 -0.18 0.04 -0.04 -0.04 7.13 6.90 1xpiA1 TRP 184 HH2 -1.06 -0.03 -0.18 -0.04 7.19 5.88 1xpiA1 GLN 185 H -0.90 0.15 0.15 -0.55 8.47 7.33 1xpiA1 GLN 185 HA -0.07 0.10 0.63 -0.75 4.36 4.27 1xpiA1 GLN 185 HB2 -0.46 -0.02 0.13 -0.04 2.15 1.77 1xpiA1 GLN 185 HB3 0.03 -0.08 0.04 -0.04 2.02 1.97 1xpiA1 GLN 185 HG2 -0.09 0.08 0.01 -0.04 2.40 2.36 1xpiA1 GLN 185 HG3 -0.25 0.06 0.12 -0.04 2.39 2.28 1xpiA1 GLN 185 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 1xpiA1 GLN 185 HE22 -0.20 0.04 0.06 -0.04 7.69 7.55 1xpiA1 SER 186 H 0.06 0.17 0.16 -0.55 8.46 8.30 1xpiA1 SER 186 HA 0.14 0.09 0.18 -0.75 4.49 4.15 1xpiA1 SER 186 HB2 0.08 -0.05 0.13 -0.04 3.95 4.08 1xpiA1 SER 186 HB3 0.08 0.03 -0.04 -0.04 3.93 3.97 1xpiA1 HIS 187 H 0.25 0.03 -0.24 -0.55 8.41 7.92 1xpiA1 HIS 187 HA 0.04 0.15 0.51 -0.75 4.63 4.58 1xpiA1 HIS 187 HB2 0.01 0.01 0.12 -0.04 3.26 3.37 1xpiA1 HIS 187 HB3 0.00 -0.03 0.06 -0.04 3.20 3.19 1xpiA1 HIS 187 HD2 -0.02 -0.01 -0.10 -0.04 6.97 6.80 1xpiA1 HIS 187 HE1 -0.10 0.02 -0.01 -0.04 7.75 7.61 1xpiA1 VAL 188 H -0.32 0.44 -0.39 -0.55 8.24 7.41 1xpiA1 VAL 188 HA -0.18 0.06 0.70 -0.75 4.13 3.96 1xpiA1 VAL 188 HB -0.48 0.07 0.17 -0.04 2.12 1.84 1xpiA1 VAL 188 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.80 1xpiA1 VAL 188 HG23 -0.69 -0.02 0.01 -0.04 0.95 0.20 1xpiA1 LYS 189 H 0.09 0.27 0.21 -0.55 8.42 8.43 1xpiA1 LYS 189 HA 0.22 0.29 0.64 -0.75 4.32 4.72 1xpiA1 LYS 189 HB2 0.09 -0.02 0.10 -0.04 1.87 2.00 1xpiA1 LYS 189 HB3 0.09 -0.04 0.13 -0.04 1.79 1.93 1xpiA1 LYS 189 HG2 0.10 0.05 -0.14 -0.04 1.46 1.43 1xpiA1 LYS 189 HG3 0.07 -0.06 0.04 -0.04 1.46 1.47 1xpiA1 LYS 189 HD2 0.07 -0.07 0.09 -0.04 1.69 1.74 1xpiA1 LYS 189 HD3 0.12 0.18 0.07 -0.04 1.68 2.01 1xpiA1 LYS 189 HE2 0.09 0.34 0.07 -0.04 2.99 3.44 1xpiA1 LYS 189 HE3 0.06 -0.09 0.03 -0.04 2.99 2.95 1xpiA1 SER 190 H 0.19 0.17 0.09 -0.55 8.46 8.36 1xpiA1 SER 190 HA 0.29 0.26 0.78 -0.75 4.49 5.07 1xpiA1 SER 190 HB2 0.07 0.06 0.09 -0.04 3.95 4.12 1xpiA1 SER 190 HB3 0.08 0.03 -0.16 -0.04 3.93 3.84 1xpiA1 VAL 191 H 0.21 0.59 0.34 -0.55 8.24 8.83 1xpiA1 VAL 191 HA 0.05 0.13 0.71 -0.75 4.13 4.27 1xpiA1 VAL 191 HB 0.06 -0.05 0.09 -0.04 2.12 2.17 1xpiA1 VAL 191 HG13 -0.35 -0.03 -0.00 -0.04 0.97 0.54 1xpiA1 VAL 191 HG23 0.22 0.05 -0.12 -0.04 0.95 1.06 1xpiA1 GLN 192 H -0.09 0.16 0.13 -0.55 8.47 8.12 1xpiA1 GLN 192 HA -0.04 0.32 0.90 -0.75 4.36 4.78 1xpiA1 GLN 192 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 1xpiA1 GLN 192 HB3 -0.00 0.03 0.17 -0.04 2.02 2.17 1xpiA1 GLN 192 HG2 0.02 -0.09 -0.29 -0.04 2.40 2.00 1xpiA1 GLN 192 HG3 0.02 0.02 -0.05 -0.04 2.39 2.33 1xpiA1 GLN 192 HE21 0.02 0.02 -0.08 -0.04 6.97 6.89 1xpiA1 GLN 192 HE22 0.04 -0.02 -0.14 -0.04 7.69 7.52 1xpiA1 ALA 193 H -0.42 -0.01 -0.15 -0.55 8.40 7.28 1xpiA1 ALA 193 HA -0.16 0.11 0.29 -0.75 4.34 3.82 1xpiA1 ALA 193 HB3 -0.65 -0.01 0.01 -0.04 1.41 0.72 1xpiA1 PRO 194 HA 0.01 0.21 0.39 -0.51 4.44 4.55 1xpiA1 PRO 194 HB2 -0.01 0.04 -0.18 -0.04 2.28 2.09 1xpiA1 PRO 194 HB3 -0.00 0.07 -0.34 -0.04 2.02 1.70 1xpiA1 PRO 194 HG2 -0.02 0.01 0.06 -0.04 2.03 2.05 1xpiA1 PRO 194 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1xpiA1 PRO 194 HD2 -0.07 -0.04 0.03 -0.04 3.68 3.56 1xpiA1 PRO 194 HD3 -0.06 0.16 0.22 -0.04 3.65 3.93 1xpiA1 LEU 195 H -0.02 0.44 0.18 -0.55 8.37 8.42 1xpiA1 LEU 195 HA -0.04 0.24 0.90 -0.75 4.35 4.70 1xpiA1 LEU 195 HB2 -0.06 -0.02 0.02 -0.04 1.64 1.53 1xpiA1 LEU 195 HB3 -0.07 -0.02 -0.17 -0.04 1.64 1.33 1xpiA1 LEU 195 HG -0.05 0.20 -0.28 -0.04 1.64 1.48 1xpiA1 LEU 195 HD13 -0.31 -0.02 -0.17 -0.04 0.93 0.40 1xpiA1 LEU 195 HD23 -0.10 0.00 -0.37 -0.04 0.89 0.38 1xpiA1 LEU 196 H -0.02 0.92 0.38 -0.55 8.37 9.11 1xpiA1 LEU 196 HA -0.01 0.15 0.97 -0.75 4.35 4.71 1xpiA1 LEU 196 HB2 0.00 0.01 0.02 -0.04 1.64 1.64 1xpiA1 LEU 196 HB3 0.00 0.04 -0.08 -0.04 1.64 1.56 1xpiA1 LEU 196 HG -0.00 -0.05 -0.26 -0.04 1.64 1.28 1xpiA1 LEU 196 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 1xpiA1 LEU 196 HD23 -0.00 0.06 0.09 -0.04 0.89 0.99 1xpiA1 LYS 197 H -0.01 0.24 0.19 -0.55 8.42 8.29 1xpiA1 LYS 197 HA 0.01 0.22 0.94 -0.75 4.32 4.74 1xpiA1 LYS 197 HB2 -0.03 -0.04 -0.04 -0.04 1.87 1.71 1xpiA1 LYS 197 HB3 -0.02 0.01 0.12 -0.04 1.79 1.87 1xpiA1 LYS 197 HG2 -0.02 -0.02 -0.31 -0.04 1.46 1.07 1xpiA1 LYS 197 HG3 -0.02 0.06 -0.11 -0.04 1.46 1.35 1xpiA1 LYS 197 HD2 -0.08 -0.03 -0.10 -0.04 1.69 1.44 1xpiA1 LYS 197 HD3 -0.08 -0.06 -0.06 -0.04 1.68 1.43 1xpiA1 LYS 197 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1xpiA1 LYS 197 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 1xpiA1 ASN 198 H 0.04 0.59 0.33 -0.55 8.53 8.94 1xpiA1 ASN 198 HA 0.01 0.22 0.29 -0.75 4.76 4.52 1xpiA1 ASN 198 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 1xpiA1 ASN 198 HB3 0.02 0.04 0.10 -0.04 2.79 2.90 1xpiA1 ASN 198 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.90 1xpiA1 ASN 198 HD22 0.02 0.04 -0.05 -0.04 7.74 7.70 1xpiA1 ILE 199 H 0.01 0.22 0.11 -0.55 8.25 8.04 1xpiA1 ILE 199 HA 0.02 0.21 0.78 -0.75 4.18 4.44 1xpiA1 ILE 199 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 1xpiA1 ILE 199 HG12 0.00 0.05 -0.14 -0.04 1.49 1.35 1xpiA1 ILE 199 HG13 -0.00 -0.12 -0.34 -0.04 1.21 0.71 1xpiA1 ILE 199 HG23 0.01 0.04 -0.11 -0.04 0.93 0.83 1xpiA1 ILE 199 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 1xpiA1 LEU 200 H 0.02 0.68 0.18 -0.55 8.37 8.70 1xpiA1 LEU 200 HA 0.01 0.19 0.66 -0.75 4.35 4.46 1xpiA1 LEU 200 HB2 0.02 -0.15 -0.02 -0.04 1.64 1.44 1xpiA1 LEU 200 HB3 0.01 -0.07 0.10 -0.04 1.64 1.64 1xpiA1 LEU 200 HG 0.03 0.15 -0.21 -0.04 1.64 1.57 1xpiA1 LEU 200 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 1xpiA1 LEU 200 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 1xpiA1 GLN 201 H 0.01 0.17 0.15 -0.55 8.47 8.26 1xpiA1 GLN 201 HA 0.00 0.15 0.21 -0.75 4.36 3.97 1xpiA1 GLN 201 HB2 0.00 0.01 0.16 -0.04 2.15 2.29 1xpiA1 GLN 201 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1xpiA1 GLN 201 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 1xpiA1 GLN 201 HG3 0.00 0.03 0.07 -0.04 2.39 2.45 1xpiA1 GLN 201 HE21 0.00 0.02 0.02 -0.04 6.97 6.96 1xpiA1 GLN 201 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 1xpiA1 SER 202 H 0.01 -0.00 -0.28 -0.55 8.46 7.64 1xpiA1 SER 202 HA -0.00 0.16 0.59 -0.75 4.49 4.49 1xpiA1 SER 202 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1xpiA1 SER 202 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 1xpiA1 GLY 203 H 0.01 0.86 -0.28 -0.55 8.43 8.47 1xpiA1 GLY 203 HA2 0.01 0.07 0.32 -0.51 4.01 3.91 1xpiA1 GLY 203 HA3 0.01 0.04 0.81 -0.51 4.01 4.36 1xpiA1 GLU 204 H 0.02 -0.06 -0.40 -0.55 8.60 7.61 1xpiA1 GLU 204 HA 0.04 0.13 0.59 -0.75 4.29 4.30 1xpiA1 GLU 204 HB2 0.02 -0.06 0.01 -0.04 2.09 2.03 1xpiA1 GLU 204 HB3 0.05 0.07 0.08 -0.04 1.99 2.14 1xpiA1 GLU 204 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1xpiA1 GLU 204 HG3 0.01 0.03 -0.10 -0.04 2.34 2.24 1xpiA1 ARG 205 H 0.11 0.11 0.19 -0.55 8.46 8.31 1xpiA1 ARG 205 HA 0.04 0.37 0.87 -0.75 4.34 4.86 1xpiA1 ARG 205 HB2 -0.10 -0.11 0.06 -0.04 1.90 1.71 1xpiA1 ARG 205 HB3 -0.08 0.04 -0.04 -0.04 1.80 1.68 1xpiA1 ARG 205 HG2 -0.02 0.05 -0.14 -0.04 1.67 1.52 1xpiA1 ARG 205 HG3 0.01 -0.00 -0.43 -0.04 1.67 1.21 1xpiA1 ARG 205 HD2 -0.07 -0.02 -0.05 -0.04 3.22 3.03 1xpiA1 ARG 205 HD3 -0.00 0.11 -0.05 -0.04 3.22 3.23 1xpiA1 ILE 206 H 0.08 0.72 0.30 -0.55 8.25 8.79 1xpiA1 ILE 206 HA 0.27 0.07 0.50 -0.75 4.18 4.27 1xpiA1 ILE 206 HB 0.08 -0.02 0.09 -0.04 1.89 2.01 1xpiA1 ILE 206 HG12 0.03 0.06 0.12 -0.04 1.49 1.66 1xpiA1 ILE 206 HG13 0.05 -0.07 -0.24 -0.04 1.21 0.91 1xpiA1 ILE 206 HG23 0.16 0.02 -0.08 -0.04 0.93 0.98 1xpiA1 ILE 206 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 1xpiA1 VAL 207 H 0.49 0.18 0.07 -0.55 8.24 8.43 1xpiA1 VAL 207 HA 0.05 0.32 1.03 -0.75 4.13 4.78 1xpiA1 VAL 207 HB 0.04 -0.07 -0.08 -0.04 2.12 1.98 1xpiA1 VAL 207 HG13 -0.07 0.04 -0.27 -0.04 0.97 0.63 1xpiA1 VAL 207 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.53 1xpiA1 ARG 208 H 0.01 0.79 0.35 -0.55 8.46 9.06 1xpiA1 ARG 208 HA 0.01 0.11 0.83 -0.75 4.34 4.53 1xpiA1 ARG 208 HB2 0.05 0.05 0.04 -0.04 1.90 2.00 1xpiA1 ARG 208 HB3 0.07 -0.02 -0.24 -0.04 1.80 1.57 1xpiA1 ARG 208 HG2 0.03 0.02 -0.04 -0.04 1.67 1.64 1xpiA1 ARG 208 HG3 0.02 0.06 -0.46 -0.04 1.67 1.25 1xpiA1 ARG 208 HD2 0.04 0.04 -0.09 -0.04 3.22 3.17 1xpiA1 ARG 208 HD3 0.04 -0.03 -0.13 -0.04 3.22 3.06 1xpiA1 VAL 209 H 0.01 0.14 0.12 -0.55 8.24 7.96 1xpiA1 VAL 209 HA -0.06 0.32 0.64 -0.75 4.13 4.28 1xpiA1 VAL 209 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 1xpiA1 VAL 209 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.60 1xpiA1 VAL 209 HG23 -0.25 0.01 -0.08 -0.04 0.95 0.59 1xpiA1 SER 210 H -0.03 0.65 0.15 -0.55 8.46 8.68 1xpiA1 SER 210 HA 0.01 0.09 0.50 -0.75 4.49 4.34 1xpiA1 SER 210 HB2 0.01 0.11 -0.12 -0.04 3.95 3.90 1xpiA1 SER 210 HB3 -0.00 -0.01 -0.17 -0.04 3.93 3.71 1xpiA1 GLN 211 H 0.01 0.18 0.07 -0.55 8.47 8.18 1xpiA1 GLN 211 HA -0.01 0.12 0.36 -0.75 4.36 4.08 1xpiA1 GLN 211 HB2 0.01 -0.00 0.09 -0.04 2.15 2.20 1xpiA1 GLN 211 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1xpiA1 GLN 211 HG2 0.02 -0.04 0.04 -0.04 2.40 2.38 1xpiA1 GLN 211 HG3 0.02 0.03 0.03 -0.04 2.39 2.43 1xpiA1 GLN 211 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 1xpiA1 GLN 211 HE22 0.00 0.01 0.06 -0.04 7.69 7.73 1xpiA1 GLU 212 H 0.00 -0.03 -0.43 -0.55 8.60 7.59 1xpiA1 GLU 212 HA 0.00 0.21 0.72 -0.75 4.29 4.46 1xpiA1 GLU 212 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1xpiA1 GLU 212 HB3 0.00 -0.06 -0.02 -0.04 1.99 1.87 1xpiA1 GLU 212 HG2 0.00 -0.03 0.03 -0.04 2.34 2.29 1xpiA1 GLU 212 HG3 0.00 0.05 0.25 -0.04 2.34 2.60 1xpiA1 GLY 213 H -0.01 0.45 -0.43 -0.55 8.43 7.89 1xpiA1 GLY 213 HA2 -0.01 0.13 0.70 -0.51 4.01 4.32 1xpiA1 GLY 213 HA3 -0.01 -0.05 -0.06 -0.51 4.01 3.38 1xpiA1 LYS 214 H -0.01 0.53 0.26 -0.55 8.42 8.64 1xpiA1 LYS 214 HA -0.01 0.18 0.59 -0.75 4.32 4.33 1xpiA1 LYS 214 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.84 1xpiA1 LYS 214 HB3 -0.01 0.06 0.08 -0.04 1.79 1.88 1xpiA1 LYS 214 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1xpiA1 LYS 214 HG3 -0.02 0.07 0.21 -0.04 1.46 1.68 1xpiA1 LYS 214 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1xpiA1 LYS 214 HD3 -0.02 -0.07 0.05 -0.04 1.68 1.60 1xpiA1 LYS 214 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1xpiA1 LYS 214 HE3 -0.01 0.08 0.04 -0.04 2.99 3.05 1xpiA1 PRO 215 HA 0.01 0.06 0.32 -0.51 4.44 4.31 1xpiA1 PRO 215 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 1xpiA1 PRO 215 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1xpiA1 PRO 215 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 1xpiA1 PRO 215 HG3 0.00 0.08 0.14 -0.04 2.03 2.21 1xpiA1 PRO 215 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 1xpiA1 PRO 215 HD3 -0.00 0.23 0.33 -0.04 3.65 4.17 1xpiA1 SER 216 H 0.04 0.28 0.07 -0.55 8.46 8.31 1xpiA1 SER 216 HA 0.03 0.06 0.83 -0.75 4.49 4.66 1xpiA1 SER 216 HB2 0.13 0.28 -0.05 -0.04 3.95 4.28 1xpiA1 SER 216 HB3 -0.00 -0.15 -0.05 -0.04 3.93 3.69 1xpiA1 GLU 217 H 0.07 0.09 0.18 -0.55 8.60 8.40 1xpiA1 GLU 217 HA 0.09 0.41 1.05 -0.75 4.29 5.09 1xpiA1 GLU 217 HB2 0.03 0.07 -0.14 -0.04 2.09 2.01 1xpiA1 GLU 217 HB3 0.02 -0.10 0.09 -0.04 1.99 1.97 1xpiA1 GLU 217 HG2 0.00 -0.06 -0.27 -0.04 2.34 1.96 1xpiA1 GLU 217 HG3 0.02 0.07 -0.00 -0.04 2.34 2.39 1xpiA1 THR 218 H 0.09 0.57 0.36 -0.55 8.28 8.75 1xpiA1 THR 218 HA -0.12 0.18 0.96 -0.75 4.39 4.66 1xpiA1 THR 218 HB -0.14 -0.03 -0.05 -0.04 4.32 4.06 1xpiA1 THR 218 HG23 -0.56 0.04 -0.21 -0.04 1.22 0.44 1xpiA1 ARG 219 H -0.26 0.63 0.30 -0.55 8.46 8.58 1xpiA1 ARG 219 HA -0.08 0.31 1.17 -0.75 4.34 4.98 1xpiA1 ARG 219 HB2 -0.12 -0.04 0.14 -0.04 1.90 1.84 1xpiA1 ARG 219 HB3 -0.06 0.09 0.10 -0.04 1.80 1.89 1xpiA1 ARG 219 HG2 -0.05 -0.01 -0.00 -0.04 1.67 1.57 1xpiA1 ARG 219 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.63 1xpiA1 ARG 219 HD2 0.02 0.15 0.05 -0.04 3.22 3.41 1xpiA1 ARG 219 HD3 -0.01 -0.07 -0.20 -0.04 3.22 2.90 1xpiA1 PHE 220 H 0.09 0.67 0.28 -0.55 8.34 8.84 1xpiA1 PHE 220 HA -0.20 0.32 0.98 -0.75 4.62 4.97 1xpiA1 PHE 220 HB2 0.02 0.18 -0.06 -0.04 3.15 3.25 1xpiA1 PHE 220 HB3 -0.78 -0.06 -0.10 -0.04 3.06 2.08 1xpiA1 PHE 220 HD2 -0.24 0.02 -0.35 -0.04 7.28 6.66 1xpiA1 PHE 220 HE2 -0.00 -0.06 -0.20 -0.04 7.38 7.07 1xpiA1 PHE 220 HZ 0.18 -0.10 -0.23 -0.04 7.32 7.13 1xpiA1 LYS 221 H -0.09 0.54 0.22 -0.55 8.42 8.53 1xpiA1 LYS 221 HA 0.01 0.12 0.68 -0.75 4.32 4.38 1xpiA1 LYS 221 HB2 -0.01 0.06 -0.10 -0.04 1.87 1.79 1xpiA1 LYS 221 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.73 1xpiA1 LYS 221 HG2 -0.01 0.14 -0.22 -0.04 1.46 1.32 1xpiA1 LYS 221 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 1xpiA1 LYS 221 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1xpiA1 LYS 221 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.52 1xpiA1 LYS 221 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1xpiA1 LYS 221 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1xpiA1 VAL 222 H -0.01 0.18 0.06 -0.55 8.24 7.93 1xpiA1 VAL 222 HA -0.11 -0.01 0.55 -0.75 4.13 3.81 1xpiA1 VAL 222 HB 0.01 0.00 0.08 -0.04 2.12 2.18 1xpiA1 VAL 222 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.65 1xpiA1 VAL 222 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 1xpiA1 GLU 223 H -0.08 0.62 0.57 -0.55 8.60 9.16 1xpiA1 GLU 223 HA -0.04 0.18 0.97 -0.75 4.29 4.65 1xpiA1 GLU 223 HB2 -0.03 0.01 0.02 -0.04 2.09 2.04 1xpiA1 GLU 223 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 1xpiA1 GLU 223 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.26 1xpiA1 GLU 223 HG3 -0.00 -0.05 -0.12 -0.04 2.34 2.13 1xpiA1 GLU 224 H -0.14 0.36 0.35 -0.55 8.60 8.61 1xpiA1 GLU 224 HA -0.16 0.17 0.71 -0.75 4.29 4.25 1xpiA1 GLU 224 HB2 -0.21 -0.13 -0.01 -0.04 2.09 1.71 1xpiA1 GLU 224 HB3 -0.42 0.07 -0.07 -0.04 1.99 1.53 1xpiA1 GLU 224 HG2 -0.05 0.05 0.06 -0.04 2.34 2.36 1xpiA1 GLU 224 HG3 -0.03 0.06 -0.36 -0.04 2.34 1.96 1xpiA1 ARG 225 H -0.27 0.22 0.18 -0.55 8.46 8.04 1xpiA1 ARG 225 HA -0.35 0.14 1.10 -0.75 4.34 4.48 1xpiA1 ARG 225 HB2 -0.12 -0.01 0.12 -0.04 1.90 1.85 1xpiA1 ARG 225 HB3 -0.10 0.13 0.07 -0.04 1.80 1.85 1xpiA1 ARG 225 HG2 -0.10 -0.01 -0.15 -0.04 1.67 1.37 1xpiA1 ARG 225 HG3 -0.09 -0.03 -0.09 -0.04 1.67 1.43 1xpiA1 ARG 225 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.13 1xpiA1 ARG 225 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.17 1xpiA1 TYR 226 H -0.15 0.61 0.35 -0.55 8.29 8.54 1xpiA1 TYR 226 HA -0.05 0.23 0.80 -0.75 4.56 4.79 1xpiA1 TYR 226 HB2 -0.19 -0.08 -0.02 -0.04 3.06 2.73 1xpiA1 TYR 226 HB3 -0.16 0.00 0.11 -0.04 2.98 2.89 1xpiA1 TYR 226 HD2 -0.08 0.07 -0.34 -0.04 7.15 6.77 1xpiA1 TYR 226 HE2 -0.08 -0.02 -0.18 -0.04 6.85 6.54 1xpiA1 ALA 227 H 0.05 0.19 0.17 -0.55 8.40 8.26 1xpiA1 ALA 227 HA 0.09 0.11 0.31 -0.75 4.34 4.09 1xpiA1 ALA 227 HB3 0.18 0.01 0.08 -0.04 1.41 1.63 1xpiA1 PHE 228 H -0.33 0.04 -0.09 -0.55 8.34 7.41 1xpiA1 PHE 228 HA 0.07 0.24 0.79 -0.75 4.62 4.97 1xpiA1 PHE 228 HB2 0.09 -0.05 0.20 -0.04 3.15 3.35 1xpiA1 PHE 228 HB3 0.08 0.09 -0.13 -0.04 3.06 3.06 1xpiA1 PHE 228 HD2 0.25 -0.03 -0.05 -0.04 7.28 7.40 1xpiA1 PHE 228 HE2 0.15 0.03 -0.09 -0.04 7.38 7.43 1xpiA1 PHE 228 HZ 0.07 0.06 -0.19 -0.04 7.32 7.22 1xpiA1 ALA 229 H 0.01 0.32 -0.11 -0.55 8.40 8.08 1xpiA1 ALA 229 HA 0.05 0.23 0.86 -0.75 4.34 4.72 1xpiA1 ALA 229 HB3 0.15 -0.02 -0.12 -0.04 1.41 1.38 1xpiA1 THR 230 H 0.09 0.53 0.34 -0.55 8.28 8.68 1xpiA1 THR 230 HA -0.13 0.17 1.07 -0.75 4.39 4.74 1xpiA1 THR 230 HB 0.02 -0.04 -0.02 -0.04 4.32 4.24 1xpiA1 THR 230 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 1xpiA1 LEU 231 H -0.19 0.71 0.39 -0.55 8.37 8.73 1xpiA1 LEU 231 HA -0.06 0.27 1.04 -0.75 4.35 4.85 1xpiA1 LEU 231 HB2 0.14 0.01 0.06 -0.04 1.64 1.81 1xpiA1 LEU 231 HB3 -0.06 -0.11 0.24 -0.04 1.64 1.67 1xpiA1 LEU 231 HG 0.00 -0.00 -0.23 -0.04 1.64 1.37 1xpiA1 LEU 231 HD13 -0.08 0.04 -0.18 -0.04 0.93 0.66 1xpiA1 LEU 231 HD23 0.08 0.00 -0.10 -0.04 0.89 0.84 1xpiA1 VAL 232 H -0.08 0.64 0.32 -0.55 8.24 8.57 1xpiA1 VAL 232 HA -0.16 0.07 0.99 -0.75 4.13 4.28 1xpiA1 VAL 232 HB -0.25 -0.02 -0.01 -0.04 2.12 1.79 1xpiA1 VAL 232 HG13 -0.68 0.04 -0.28 -0.04 0.97 0.01 1xpiA1 VAL 232 HG23 -0.32 0.01 -0.27 -0.04 0.95 0.32 1xpiA1 ARG 233 H -0.08 0.71 0.35 -0.55 8.46 8.89 1xpiA1 ARG 233 HA 0.01 0.27 1.01 -0.75 4.34 4.88 1xpiA1 ARG 233 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 1xpiA1 ARG 233 HB3 -0.04 0.04 0.23 -0.04 1.80 1.99 1xpiA1 ARG 233 HG2 -0.02 -0.01 -0.23 -0.04 1.67 1.37 1xpiA1 ARG 233 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 1xpiA1 ARG 233 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1xpiA1 ARG 233 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1xpiA1 CYS 234 H 0.02 0.64 0.35 -0.55 8.50 8.97 1xpiA1 CYS 234 HA -0.35 0.31 0.88 -0.75 4.58 4.67 1xpiA1 CYS 234 HB2 -0.03 -0.09 0.09 -0.04 2.97 2.90 1xpiA1 CYS 234 HB3 -0.21 -0.03 -0.04 -0.04 2.97 2.65 1xpiA1 SER 235 H -0.34 0.82 0.27 -0.55 8.46 8.66 1xpiA1 SER 235 HA 0.00 0.36 1.10 -0.75 4.49 5.20 1xpiA1 SER 235 HB2 -0.10 -0.08 0.16 -0.04 3.95 3.89 1xpiA1 SER 235 HB3 -0.04 0.08 0.04 -0.04 3.93 3.97 1xpiA1 PRO 236 HA -0.11 -0.01 0.82 -0.51 4.44 4.64 1xpiA1 PRO 236 HB2 -0.07 0.41 0.19 -0.04 2.28 2.77 1xpiA1 PRO 236 HB3 -0.17 -0.20 0.11 -0.04 2.02 1.72 1xpiA1 PRO 236 HG2 0.05 0.07 0.13 -0.04 2.03 2.24 1xpiA1 PRO 236 HG3 -0.28 -0.11 0.07 -0.04 2.03 1.67 1xpiA1 PRO 236 HD2 0.14 0.40 0.34 -0.04 3.68 4.52 1xpiA1 PRO 236 HD3 -0.15 0.06 0.03 -0.04 3.65 3.55 1xpiA1 VAL 237 H -0.04 0.52 0.48 -0.55 8.24 8.66 1xpiA1 VAL 237 HA -0.02 0.15 0.80 -0.75 4.13 4.31 1xpiA1 VAL 237 HB -0.00 -0.10 0.23 -0.04 2.12 2.21 1xpiA1 VAL 237 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 1xpiA1 VAL 237 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.88 1xpiA1 THR 238 H -0.00 0.05 0.28 -0.55 8.28 8.06 1xpiA1 THR 238 HA -0.01 0.22 0.70 -0.75 4.39 4.55 1xpiA1 THR 238 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1xpiA1 THR 238 HG23 0.00 0.07 0.04 -0.04 1.22 1.30 1xpiA1 GLY 239 H -0.01 0.18 0.02 -0.55 8.43 8.07 1xpiA1 GLY 239 HA2 -0.01 0.21 0.87 -0.51 4.01 4.58 1xpiA1 GLY 239 HA3 0.01 0.05 0.31 -0.51 4.01 3.88 1xpiA1 ARG 240 H -0.05 0.10 -0.23 -0.55 8.46 7.72 1xpiA1 ARG 240 HA -0.04 0.18 0.64 -0.75 4.34 4.37 1xpiA1 ARG 240 HB2 -0.10 -0.02 -0.06 -0.04 1.90 1.68 1xpiA1 ARG 240 HB3 -0.06 -0.01 0.05 -0.04 1.80 1.74 1xpiA1 ARG 240 HG2 -0.03 -0.06 -0.14 -0.04 1.67 1.39 1xpiA1 ARG 240 HG3 -0.05 -0.01 -0.03 -0.04 1.67 1.55 1xpiA1 ARG 240 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 1xpiA1 ARG 240 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1xpiA1 THR 241 H -0.07 0.15 0.08 -0.55 8.28 7.90 1xpiA1 THR 241 HA -0.07 0.05 0.38 -0.75 4.39 4.00 1xpiA1 THR 241 HB -0.16 0.01 0.03 -0.04 4.32 4.16 1xpiA1 THR 241 HG23 -0.49 -0.00 -0.09 -0.04 1.22 0.60 1xpiA1 HIS 242 H 0.08 0.14 0.14 -0.55 8.41 8.23 1xpiA1 HIS 242 HA 0.01 -0.03 0.29 -0.75 4.63 4.15 1xpiA1 HIS 242 HB2 -0.02 0.18 -0.16 -0.04 3.26 3.22 1xpiA1 HIS 242 HB3 0.07 -0.08 0.12 -0.04 3.20 3.26 1xpiA1 HIS 242 HD2 0.08 -0.02 0.06 -0.04 6.97 7.04 1xpiA1 HIS 242 HE1 0.10 0.23 -0.00 -0.04 7.75 8.03 1xpiA1 GLN 243 H -0.05 0.45 -0.56 -0.55 8.47 7.76 1xpiA1 GLN 243 HA -0.27 0.11 0.18 -0.75 4.36 3.63 1xpiA1 GLN 243 HB2 -0.15 0.01 -0.13 -0.04 2.15 1.84 1xpiA1 GLN 243 HB3 -0.14 0.01 0.01 -0.04 2.02 1.86 1xpiA1 GLN 243 HG2 -0.29 -0.02 -0.33 -0.04 2.40 1.72 1xpiA1 GLN 243 HG3 -0.54 0.04 -0.14 -0.04 2.39 1.71 1xpiA1 GLN 243 HE21 -0.03 0.13 0.14 -0.04 6.97 7.18 1xpiA1 GLN 243 HE22 -0.03 -0.08 -0.17 -0.04 7.69 7.37 1xpiA1 ILE 244 H -0.12 0.14 -0.14 -0.55 8.25 7.58 1xpiA1 ILE 244 HA 0.07 0.13 0.32 -0.75 4.18 3.94 1xpiA1 ILE 244 HB -0.13 -0.08 -0.02 -0.04 1.89 1.61 1xpiA1 ILE 244 HG12 -0.23 0.06 -0.11 -0.04 1.49 1.17 1xpiA1 ILE 244 HG13 -0.26 -0.05 -0.03 -0.04 1.21 0.83 1xpiA1 ILE 244 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 1xpiA1 ILE 244 HD13 -0.89 0.03 -0.06 -0.04 0.88 -0.08 1xpiA1 ARG 245 H 0.02 0.02 -0.33 -0.55 8.46 7.61 1xpiA1 ARG 245 HA 0.11 0.05 0.37 -0.75 4.34 4.11 1xpiA1 ARG 245 HB2 0.06 0.10 0.05 -0.04 1.90 2.07 1xpiA1 ARG 245 HB3 0.23 -0.03 -0.05 -0.04 1.80 1.91 1xpiA1 ARG 245 HG2 0.13 0.02 -0.03 -0.04 1.67 1.74 1xpiA1 ARG 245 HG3 0.08 -0.03 -0.04 -0.04 1.67 1.64 1xpiA1 ARG 245 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 1xpiA1 ARG 245 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 1xpiA1 VAL 246 H -0.13 0.55 -0.23 -0.55 8.24 7.88 1xpiA1 VAL 246 HA -0.21 0.06 0.55 -0.75 4.13 3.77 1xpiA1 VAL 246 HB -0.21 0.09 -0.04 -0.04 2.12 1.92 1xpiA1 VAL 246 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.61 1xpiA1 VAL 246 HG23 -0.77 0.00 -0.09 -0.04 0.95 0.04 1xpiA1 HIS 247 H 0.05 0.77 -0.03 -0.55 8.41 8.65 1xpiA1 HIS 247 HA 0.14 0.01 0.43 -0.75 4.63 4.46 1xpiA1 HIS 247 HB2 0.23 0.06 0.06 -0.04 3.26 3.57 1xpiA1 HIS 247 HB3 0.44 -0.02 -0.07 -0.04 3.20 3.50 1xpiA1 HIS 247 HD2 -0.07 -0.05 -0.17 -0.04 6.97 6.63 1xpiA1 HIS 247 HE1 -0.01 -0.05 -0.63 -0.04 7.75 7.03 1xpiA1 THR 248 H 0.26 0.56 -0.25 -0.55 8.28 8.31 1xpiA1 THR 248 HA 0.37 0.07 0.33 -0.75 4.39 4.41 1xpiA1 THR 248 HB 0.28 0.40 -0.07 -0.04 4.32 4.89 1xpiA1 THR 248 HG23 0.14 -0.02 -0.08 -0.04 1.22 1.22 1xpiA1 GLN 249 H 0.16 0.33 -0.24 -0.55 8.47 8.17 1xpiA1 GLN 249 HA 0.09 -0.01 0.37 -0.75 4.36 4.06 1xpiA1 GLN 249 HB2 0.15 0.00 0.18 -0.04 2.15 2.43 1xpiA1 GLN 249 HB3 0.09 0.03 0.21 -0.04 2.02 2.32 1xpiA1 GLN 249 HG2 0.08 -0.01 -0.32 -0.04 2.40 2.12 1xpiA1 GLN 249 HG3 0.10 0.04 0.05 -0.04 2.39 2.54 1xpiA1 GLN 249 HE21 0.21 -0.03 0.07 -0.04 6.97 7.19 1xpiA1 GLN 249 HE22 0.13 0.04 0.04 -0.04 7.69 7.86 1xpiA1 TYR 250 H 0.23 0.63 -0.13 -0.55 8.29 8.46 1xpiA1 TYR 250 HA 0.00 -0.01 0.38 -0.75 4.56 4.18 1xpiA1 TYR 250 HB2 0.06 0.00 0.10 -0.04 3.06 3.18 1xpiA1 TYR 250 HB3 0.08 0.10 0.13 -0.04 2.98 3.25 1xpiA1 TYR 250 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.08 1xpiA1 TYR 250 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.74 1xpiA1 ALA 251 H 0.14 0.50 -0.27 -0.55 8.40 8.22 1xpiA1 ALA 251 HA -0.26 0.01 0.57 -0.75 4.34 3.91 1xpiA1 ALA 251 HB3 -0.28 -0.00 0.06 -0.04 1.41 1.15 1xpiA1 GLY 252 H -0.14 0.58 -0.56 -0.55 8.43 7.76 1xpiA1 GLY 252 HA2 -0.26 -0.02 0.30 -0.51 4.01 3.53 1xpiA1 GLY 252 HA3 -0.48 0.10 0.75 -0.51 4.01 3.86 1xpiA1 HIS 253 H -0.03 0.57 -0.11 -0.55 8.41 8.29 1xpiA1 HIS 253 HA -0.04 0.19 0.77 -0.75 4.63 4.80 1xpiA1 HIS 253 HB2 0.38 -0.07 -0.01 -0.04 3.26 3.52 1xpiA1 HIS 253 HB3 0.21 -0.02 -0.07 -0.04 3.20 3.28 1xpiA1 HIS 253 HD2 -0.90 0.01 -0.26 -0.04 6.97 5.77 1xpiA1 HIS 253 HE1 -0.15 -0.07 -0.16 -0.04 7.75 7.32 1xpiA1 PRO 254 HA 0.17 0.04 0.36 -0.51 4.44 4.50 1xpiA1 PRO 254 HB2 0.16 -0.09 0.05 -0.04 2.28 2.36 1xpiA1 PRO 254 HB3 0.13 0.19 0.15 -0.04 2.02 2.46 1xpiA1 PRO 254 HG2 0.08 -0.13 0.01 -0.04 2.03 1.94 1xpiA1 PRO 254 HG3 0.05 0.13 -0.00 -0.04 2.03 2.16 1xpiA1 PRO 254 HD2 -0.06 0.09 0.06 -0.04 3.68 3.73 1xpiA1 PRO 254 HD3 -0.04 0.19 -0.23 -0.04 3.65 3.53 1xpiA1 ILE 255 H 0.20 0.08 0.12 -0.55 8.25 8.10 1xpiA1 ILE 255 HA 0.26 0.30 0.67 -0.75 4.18 4.66 1xpiA1 ILE 255 HB 0.20 -0.15 -0.01 -0.04 1.89 1.88 1xpiA1 ILE 255 HG12 0.18 0.13 -0.09 -0.04 1.49 1.66 1xpiA1 ILE 255 HG13 0.18 -0.02 0.05 -0.04 1.21 1.37 1xpiA1 ILE 255 HG23 0.24 0.04 -0.07 -0.04 0.93 1.10 1xpiA1 ILE 255 HD13 0.15 -0.01 -0.16 -0.04 0.88 0.82 1xpiA1 ALA 256 H 0.36 0.73 0.33 -0.55 8.40 9.27 1xpiA1 ALA 256 HA 0.17 -0.02 0.39 -0.75 4.34 4.13 1xpiA1 ALA 256 HB3 0.21 0.02 0.05 -0.04 1.41 1.65 1xpiA1 PHE 257 H -0.01 0.13 0.09 -0.55 8.34 7.99 1xpiA1 PHE 257 HA 0.02 0.04 0.13 -0.75 4.62 4.06 1xpiA1 PHE 257 HB2 0.05 0.22 -0.64 -0.04 3.15 2.73 1xpiA1 PHE 257 HB3 0.02 -0.10 -0.21 -0.04 3.06 2.74 1xpiA1 PHE 257 HD2 -0.03 -0.07 -0.21 -0.04 7.28 6.94 1xpiA1 PHE 257 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 1xpiA1 PHE 257 HZ -0.02 0.05 -0.05 -0.04 7.32 7.25 1xpiA1 ASP 258 H 0.13 0.31 -0.35 -0.55 8.40 7.94 1xpiA1 ASP 258 HA 0.09 0.07 0.66 -0.75 4.63 4.70 1xpiA1 ASP 258 HB2 0.17 0.08 -0.08 -0.04 2.71 2.83 1xpiA1 ASP 258 HB3 0.14 0.06 0.06 -0.04 2.70 2.92 1xpiA1 ASP 259 H 0.00 0.21 0.09 -0.55 8.40 8.15 1xpiA1 ASP 259 HA -0.04 0.12 0.32 -0.75 4.63 4.27 1xpiA1 ASP 259 HB2 -0.04 -0.03 0.11 -0.04 2.71 2.71 1xpiA1 ASP 259 HB3 -0.04 0.06 0.04 -0.04 2.70 2.73 1xpiA1 ARG 260 H -0.19 -0.05 -0.13 -0.55 8.46 7.54 1xpiA1 ARG 260 HA -0.25 0.17 0.40 -0.75 4.34 3.90 1xpiA1 ARG 260 HB2 -0.37 -0.08 0.09 -0.04 1.90 1.50 1xpiA1 ARG 260 HB3 -1.12 -0.04 0.04 -0.04 1.80 0.65 1xpiA1 ARG 260 HG2 -1.13 0.03 -0.01 -0.04 1.67 0.51 1xpiA1 ARG 260 HG3 -0.33 0.04 0.05 -0.04 1.67 1.39 1xpiA1 ARG 260 HD2 -0.45 -0.09 0.03 -0.04 3.22 2.67 1xpiA1 ARG 260 HD3 -0.06 0.29 0.16 -0.04 3.22 3.56 1xpiA1 TYR 261 H -0.12 -0.11 -0.14 -0.55 8.29 7.37 1xpiA1 TYR 261 HA 0.04 0.36 1.09 -0.75 4.56 5.30 1xpiA1 TYR 261 HB2 0.05 -0.05 -0.04 -0.04 3.06 2.98 1xpiA1 TYR 261 HB3 0.06 0.07 0.13 -0.04 2.98 3.20 1xpiA1 TYR 261 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 1xpiA1 TYR 261 HE2 -0.10 0.01 0.00 -0.04 6.85 6.72 1xpiA1 GLY 262 H 0.04 0.17 -0.27 -0.55 8.43 7.82 1xpiA1 GLY 262 HA2 0.15 0.08 0.40 -0.51 4.01 4.13 1xpiA1 GLY 262 HA3 0.09 0.09 0.34 -0.51 4.01 4.01 1xpiA1 ASP 263 H 0.14 0.16 0.07 -0.55 8.40 8.23 1xpiA1 ASP 263 HA 0.04 0.23 0.91 -0.75 4.63 5.06 1xpiA1 ASP 263 HB2 0.06 0.20 -0.05 -0.04 2.71 2.88 1xpiA1 ASP 263 HB3 0.16 -0.02 0.16 -0.04 2.70 2.96 1xpiA1 ARG 264 H -0.01 0.31 0.09 -0.55 8.46 8.30 1xpiA1 ARG 264 HA -0.12 0.04 0.42 -0.75 4.34 3.92 1xpiA1 ARG 264 HB2 -0.07 0.04 0.06 -0.04 1.90 1.89 1xpiA1 ARG 264 HB3 -0.05 0.08 0.09 -0.04 1.80 1.87 1xpiA1 ARG 264 HG2 -0.01 0.02 0.10 -0.04 1.67 1.74 1xpiA1 ARG 264 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1xpiA1 ARG 264 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1xpiA1 ARG 264 HD3 -0.03 0.03 0.01 -0.04 3.22 3.19 1xpiA1 GLU 265 H 0.01 0.13 -0.17 -0.55 8.60 8.03 1xpiA1 GLU 265 HA -0.01 0.11 0.56 -0.75 4.29 4.20 1xpiA1 GLU 265 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 1xpiA1 GLU 265 HB3 0.02 0.00 0.09 -0.04 1.99 2.07 1xpiA1 GLU 265 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 1xpiA1 GLU 265 HG3 0.01 0.03 -0.13 -0.04 2.34 2.21 1xpiA1 PHE 266 H 0.18 0.14 -0.20 -0.55 8.34 7.91 1xpiA1 PHE 266 HA 0.03 0.12 0.44 -0.75 4.62 4.45 1xpiA1 PHE 266 HB2 0.06 0.03 0.10 -0.04 3.15 3.31 1xpiA1 PHE 266 HB3 0.04 0.08 0.15 -0.04 3.06 3.29 1xpiA1 PHE 266 HD2 0.19 -0.01 -0.03 -0.04 7.28 7.39 1xpiA1 PHE 266 HE2 0.26 0.04 -0.15 -0.04 7.38 7.49 1xpiA1 PHE 266 HZ 0.11 0.04 -0.32 -0.04 7.32 7.11 1xpiA1 ASP 267 H -0.07 0.38 -0.09 -0.55 8.40 8.07 1xpiA1 ASP 267 HA -0.36 0.01 0.45 -0.75 4.63 3.97 1xpiA1 ASP 267 HB2 -0.39 0.12 0.12 -0.04 2.71 2.52 1xpiA1 ASP 267 HB3 -1.21 0.04 -0.03 -0.04 2.70 1.46 1xpiA1 ARG 268 H -0.10 0.75 -0.02 -0.55 8.46 8.54 1xpiA1 ARG 268 HA -0.03 0.01 0.57 -0.75 4.34 4.14 1xpiA1 ARG 268 HB2 -0.04 0.07 0.16 -0.04 1.90 2.04 1xpiA1 ARG 268 HB3 -0.03 0.10 0.15 -0.04 1.80 1.97 1xpiA1 ARG 268 HG2 -0.02 0.00 -0.07 -0.04 1.67 1.54 1xpiA1 ARG 268 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 1xpiA1 ARG 268 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.16 1xpiA1 ARG 268 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1xpiA1 GLN 269 H -0.03 0.59 -0.11 -0.55 8.47 8.38 1xpiA1 GLN 269 HA -0.11 0.01 0.38 -0.75 4.36 3.90 1xpiA1 GLN 269 HB2 -0.01 0.11 0.24 -0.04 2.15 2.45 1xpiA1 GLN 269 HB3 -0.50 -0.01 -0.08 -0.04 2.02 1.38 1xpiA1 GLN 269 HG2 -0.37 -0.01 0.05 -0.04 2.40 2.02 1xpiA1 GLN 269 HG3 -0.14 0.01 0.06 -0.04 2.39 2.28 1xpiA1 GLN 269 HE21 -0.36 0.01 0.01 -0.04 6.97 6.59 1xpiA1 GLN 269 HE22 -0.56 0.01 -0.01 -0.04 7.69 7.09 1xpiA1 LEU 270 H 0.02 0.42 -0.25 -0.55 8.37 8.01 1xpiA1 LEU 270 HA 0.28 0.04 0.46 -0.75 4.35 4.38 1xpiA1 LEU 270 HB2 0.14 0.14 0.12 -0.04 1.64 2.00 1xpiA1 LEU 270 HB3 0.12 -0.10 -0.05 -0.04 1.64 1.57 1xpiA1 LEU 270 HG -0.27 0.23 0.04 -0.04 1.64 1.60 1xpiA1 LEU 270 HD13 -0.59 -0.05 -0.10 -0.04 0.93 0.15 1xpiA1 LEU 270 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 1xpiA1 THR 271 H 0.11 0.53 -0.11 -0.55 8.28 8.25 1xpiA1 THR 271 HA 0.09 -0.05 0.63 -0.75 4.39 4.30 1xpiA1 THR 271 HB 0.06 0.12 0.25 -0.04 4.32 4.72 1xpiA1 THR 271 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 1xpiA1 GLU 272 H 0.03 0.59 0.05 -0.55 8.60 8.73 1xpiA1 GLU 272 HA 0.03 0.03 0.47 -0.75 4.29 4.06 1xpiA1 GLU 272 HB2 -0.01 0.09 0.07 -0.04 2.09 2.21 1xpiA1 GLU 272 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 1xpiA1 GLU 272 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1xpiA1 GLU 272 HG3 0.00 0.20 0.09 -0.04 2.34 2.60 1xpiA1 ALA 273 H 0.10 0.26 -0.41 -0.55 8.40 7.80 1xpiA1 ALA 273 HA 0.09 0.10 0.55 -0.75 4.34 4.33 1xpiA1 ALA 273 HB3 0.22 -0.00 0.08 -0.04 1.41 1.67 1xpiA1 GLY 274 H 0.05 0.33 -0.61 -0.55 8.43 7.65 1xpiA1 GLY 274 HA2 0.02 0.01 0.27 -0.51 4.01 3.81 1xpiA1 GLY 274 HA3 0.02 0.12 0.44 -0.51 4.01 4.08 1xpiA1 THR 275 H 0.04 0.39 0.02 -0.55 8.28 8.18 1xpiA1 THR 275 HA -0.01 0.14 0.26 -0.75 4.39 4.03 1xpiA1 THR 275 HB -0.01 -0.10 0.07 -0.04 4.32 4.24 1xpiA1 THR 275 HG23 0.01 0.04 0.01 -0.04 1.22 1.23 1xpiA1 GLY 276 H -0.01 0.12 -0.16 -0.55 8.43 7.84 1xpiA1 GLY 276 HA2 -0.04 0.02 0.21 -0.51 4.01 3.70 1xpiA1 GLY 276 HA3 -0.05 0.11 0.45 -0.51 4.01 4.01 1xpiA1 LEU 277 H -0.09 0.01 -0.28 -0.55 8.37 7.46 1xpiA1 LEU 277 HA -0.21 0.03 0.12 -0.75 4.35 3.54 1xpiA1 LEU 277 HB2 -0.07 0.05 -0.04 -0.04 1.64 1.54 1xpiA1 LEU 277 HB3 -0.23 -0.03 -0.04 -0.04 1.64 1.30 1xpiA1 LEU 277 HG -0.68 -0.08 -0.26 -0.04 1.64 0.58 1xpiA1 LEU 277 HD13 -0.15 0.02 -0.06 -0.04 0.93 0.70 1xpiA1 LEU 277 HD23 0.19 0.00 -0.10 -0.04 0.89 0.94 1xpiA1 ASN 278 H -0.36 0.06 0.09 -0.55 8.53 7.77 1xpiA1 ASN 278 HA -0.63 0.13 0.74 -0.75 4.76 4.25 1xpiA1 ASN 278 HB2 -0.18 0.22 -0.26 -0.04 2.88 2.62 1xpiA1 ASN 278 HB3 -0.15 -0.04 0.02 -0.04 2.79 2.58 1xpiA1 ASN 278 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 1xpiA1 ASN 278 HD22 -0.06 -0.01 0.03 -0.04 7.74 7.65 1xpiA1 ARG 279 H -0.43 0.22 0.06 -0.55 8.46 7.77 1xpiA1 ARG 279 HA -0.01 0.10 0.47 -0.75 4.34 4.15 1xpiA1 ARG 279 HB2 -0.04 0.08 0.08 -0.04 1.90 1.98 1xpiA1 ARG 279 HB3 -0.08 0.13 -0.05 -0.04 1.80 1.77 1xpiA1 ARG 279 HG2 -0.18 -0.14 -0.18 -0.04 1.67 1.13 1xpiA1 ARG 279 HG3 -0.17 -0.01 -0.19 -0.04 1.67 1.26 1xpiA1 ARG 279 HD2 -0.10 0.03 -0.03 -0.04 3.22 3.08 1xpiA1 ARG 279 HD3 -0.20 -0.16 -0.06 -0.04 3.22 2.76 1xpiA1 LEU 280 H 0.08 0.08 0.15 -0.55 8.37 8.13 1xpiA1 LEU 280 HA 0.21 0.20 0.34 -0.75 4.35 4.35 1xpiA1 LEU 280 HB2 0.10 -0.01 0.11 -0.04 1.64 1.80 1xpiA1 LEU 280 HB3 0.08 0.08 0.10 -0.04 1.64 1.86 1xpiA1 LEU 280 HG 0.16 0.02 -0.44 -0.04 1.64 1.34 1xpiA1 LEU 280 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.87 1xpiA1 LEU 280 HD23 0.09 -0.01 -0.21 -0.04 0.89 0.71 1xpiA1 PHE 281 H 0.31 0.48 0.21 -0.55 8.34 8.79 1xpiA1 PHE 281 HA 0.06 0.16 0.72 -0.75 4.62 4.81 1xpiA1 PHE 281 HB2 0.07 0.05 0.17 -0.04 3.15 3.40 1xpiA1 PHE 281 HB3 0.12 -0.15 0.41 -0.04 3.06 3.41 1xpiA1 PHE 281 HD2 0.04 0.03 -0.18 -0.04 7.28 7.14 1xpiA1 PHE 281 HE2 0.01 0.05 -0.10 -0.04 7.38 7.30 1xpiA1 PHE 281 HZ -0.01 0.03 -0.13 -0.04 7.32 7.17 1xpiA1 LEU 282 H 0.17 0.58 0.03 -0.55 8.37 8.60 1xpiA1 LEU 282 HA 0.32 0.28 0.89 -0.75 4.35 5.08 1xpiA1 LEU 282 HB2 0.20 -0.01 -0.24 -0.04 1.64 1.55 1xpiA1 LEU 282 HB3 0.18 -0.05 -0.07 -0.04 1.64 1.66 1xpiA1 LEU 282 HG 0.32 0.04 -0.28 -0.04 1.64 1.68 1xpiA1 LEU 282 HD13 0.18 0.03 -0.12 -0.04 0.93 0.98 1xpiA1 LEU 282 HD23 0.08 -0.04 -0.11 -0.04 0.89 0.79 1xpiA1 HIS 283 H 0.33 0.44 0.27 -0.55 8.41 8.90 1xpiA1 HIS 283 HA 0.06 0.21 0.96 -0.75 4.63 5.11 1xpiA1 HIS 283 HB2 0.02 -0.04 -0.16 -0.04 3.26 3.04 1xpiA1 HIS 283 HB3 0.12 -0.02 0.13 -0.04 3.20 3.38 1xpiA1 HIS 283 HD2 0.03 -0.08 -0.18 -0.04 6.97 6.70 1xpiA1 HIS 283 HE1 -0.02 0.04 -0.17 -0.04 7.75 7.55 1xpiA1 ALA 284 H -0.33 0.78 0.36 -0.55 8.40 8.66 1xpiA1 ALA 284 HA -0.94 0.06 0.73 -0.75 4.34 3.44 1xpiA1 ALA 284 HB3 -0.52 -0.01 0.12 -0.04 1.41 0.95 1xpiA1 ALA 285 H -0.23 0.47 0.58 -0.55 8.40 8.68 1xpiA1 ALA 285 HA -0.15 0.13 0.50 -0.75 4.34 4.06 1xpiA1 ALA 285 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 1xpiA1 ALA 286 H -0.14 0.47 0.26 -0.55 8.40 8.44 1xpiA1 ALA 286 HA -0.03 0.31 1.06 -0.75 4.34 4.92 1xpiA1 ALA 286 HB3 -0.01 -0.01 -0.11 -0.04 1.41 1.23 1xpiA1 LEU 287 H 0.01 0.73 0.36 -0.55 8.37 8.93 1xpiA1 LEU 287 HA -0.01 0.33 1.03 -0.75 4.35 4.95 1xpiA1 LEU 287 HB2 -0.07 0.00 -0.00 -0.04 1.64 1.53 1xpiA1 LEU 287 HB3 0.04 -0.05 0.11 -0.04 1.64 1.71 1xpiA1 LEU 287 HG 0.22 -0.04 -0.27 -0.04 1.64 1.51 1xpiA1 LEU 287 HD13 -0.07 0.05 -0.00 -0.04 0.93 0.86 1xpiA1 LEU 287 HD23 -0.20 -0.02 -0.14 -0.04 0.89 0.49 1xpiA1 LYS 288 H 0.05 0.83 0.38 -0.55 8.42 9.12 1xpiA1 LYS 288 HA -0.03 0.33 1.13 -0.75 4.32 5.00 1xpiA1 LYS 288 HB2 -0.01 -0.06 -0.01 -0.04 1.87 1.75 1xpiA1 LYS 288 HB3 0.00 -0.06 0.12 -0.04 1.79 1.82 1xpiA1 LYS 288 HG2 -0.06 0.02 -0.10 -0.04 1.46 1.28 1xpiA1 LYS 288 HG3 -0.09 0.07 -0.04 -0.04 1.46 1.36 1xpiA1 LYS 288 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.49 1xpiA1 LYS 288 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.52 1xpiA1 LYS 288 HE2 -0.02 0.02 -0.11 -0.04 2.99 2.84 1xpiA1 LYS 288 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.80 1xpiA1 PHE 289 H -0.34 0.59 0.37 -0.55 8.34 8.41 1xpiA1 PHE 289 HA -0.03 0.27 0.66 -0.75 4.62 4.76 1xpiA1 PHE 289 HB2 -0.04 -0.01 0.07 -0.04 3.15 3.13 1xpiA1 PHE 289 HB3 -0.05 0.08 -0.21 -0.04 3.06 2.84 1xpiA1 PHE 289 HD2 -0.06 0.11 -0.46 -0.04 7.28 6.83 1xpiA1 PHE 289 HE2 -0.10 -0.05 -0.23 -0.04 7.38 6.96 1xpiA1 PHE 289 HZ -0.11 -0.04 -0.21 -0.04 7.32 6.91 1xpiA1 THR 290 H 0.16 0.22 0.10 -0.55 8.28 8.20 1xpiA1 THR 290 HA -0.11 0.18 0.77 -0.75 4.39 4.49 1xpiA1 THR 290 HB 0.05 -0.02 0.00 -0.04 4.32 4.30 1xpiA1 THR 290 HG23 0.00 0.04 -0.32 -0.04 1.22 0.89 1xpiA1 HIS 291 H -0.03 0.82 0.10 -0.55 8.41 8.76 1xpiA1 HIS 291 HA 0.15 0.11 0.44 -0.75 4.63 4.57 1xpiA1 HIS 291 HB2 -0.15 0.16 0.06 -0.04 3.26 3.30 1xpiA1 HIS 291 HB3 -0.08 -0.20 0.12 -0.04 3.20 2.99 1xpiA1 HIS 291 HD2 -0.01 0.10 -0.06 -0.04 6.97 6.95 1xpiA1 HIS 291 HE1 -0.34 0.03 0.02 -0.04 7.75 7.42 1xpiA1 PRO 292 HA 0.01 0.19 0.25 -0.51 4.44 4.39 1xpiA1 PRO 292 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 1xpiA1 PRO 292 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 1xpiA1 PRO 292 HG2 -0.10 -0.08 0.04 -0.04 2.03 1.84 1xpiA1 PRO 292 HG3 -0.05 0.09 0.10 -0.04 2.03 2.13 1xpiA1 PRO 292 HD2 -0.65 -0.03 0.15 -0.04 3.68 3.12 1xpiA1 PRO 292 HD3 -0.02 0.30 0.20 -0.04 3.65 4.09 1xpiA1 GLY 293 H 0.06 -0.03 -0.28 -0.55 8.43 7.63 1xpiA1 GLY 293 HA2 -0.12 0.21 0.70 -0.51 4.01 4.28 1xpiA1 GLY 293 HA3 -0.56 -0.04 0.26 -0.51 4.01 3.16 1xpiA1 THR 294 H 0.06 -0.03 -0.03 -0.55 8.28 7.73 1xpiA1 THR 294 HA -0.06 0.20 0.57 -0.75 4.39 4.35 1xpiA1 THR 294 HB -0.11 0.07 0.09 -0.04 4.32 4.32 1xpiA1 THR 294 HG23 -0.29 -0.01 0.01 -0.04 1.22 0.89 1xpiA1 GLY 295 H 0.05 0.30 -0.34 -0.55 8.43 7.90 1xpiA1 GLY 295 HA2 0.01 0.14 0.19 -0.51 4.01 3.84 1xpiA1 GLY 295 HA3 -0.01 0.06 0.33 -0.51 4.01 3.89 1xpiA1 GLU 296 H -0.04 -0.06 -0.37 -0.55 8.60 7.58 1xpiA1 GLU 296 HA -0.06 0.12 0.58 -0.75 4.29 4.19 1xpiA1 GLU 296 HB2 -0.11 -0.15 -0.03 -0.04 2.09 1.76 1xpiA1 GLU 296 HB3 -0.10 0.17 -0.13 -0.04 1.99 1.89 1xpiA1 GLU 296 HG2 -0.08 0.02 -0.07 -0.04 2.34 2.17 1xpiA1 GLU 296 HG3 -0.08 -0.01 -0.02 -0.04 2.34 2.19 1xpiA1 VAL 297 H -0.08 0.14 0.18 -0.55 8.24 7.93 1xpiA1 VAL 297 HA -0.16 0.19 0.68 -0.75 4.13 4.09 1xpiA1 VAL 297 HB -0.08 -0.04 0.13 -0.04 2.12 2.09 1xpiA1 VAL 297 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.73 1xpiA1 VAL 297 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 1xpiA1 MET 298 H -0.44 0.70 0.41 -0.55 8.47 8.60 1xpiA1 MET 298 HA -0.24 0.15 0.84 -0.75 4.52 4.52 1xpiA1 MET 298 HB2 -1.12 -0.02 -0.07 -0.04 2.15 0.90 1xpiA1 MET 298 HB3 -0.47 0.02 -0.20 -0.04 2.03 1.33 1xpiA1 MET 298 HG2 -0.27 0.05 -0.11 -0.04 2.63 2.27 1xpiA1 MET 298 HG3 -0.29 0.02 -0.22 -0.04 2.56 2.03 1xpiA1 MET 298 HE3 -0.81 0.02 -0.11 -0.04 2.10 1.16 1xpiA1 ARG 299 H -0.16 0.25 0.13 -0.55 8.46 8.13 1xpiA1 ARG 299 HA -0.09 0.36 1.11 -0.75 4.34 4.97 1xpiA1 ARG 299 HB2 -0.07 0.01 -0.11 -0.04 1.90 1.69 1xpiA1 ARG 299 HB3 -0.06 -0.04 0.05 -0.04 1.80 1.71 1xpiA1 ARG 299 HG2 -0.02 -0.00 -0.37 -0.04 1.67 1.24 1xpiA1 ARG 299 HG3 -0.02 0.01 -0.18 -0.04 1.67 1.44 1xpiA1 ARG 299 HD2 -0.03 -0.00 -0.10 -0.04 3.22 3.05 1xpiA1 ARG 299 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.05 1xpiA1 ILE 300 H 0.04 0.69 0.31 -0.55 8.25 8.73 1xpiA1 ILE 300 HA 0.02 0.15 0.88 -0.75 4.18 4.47 1xpiA1 ILE 300 HB 0.14 -0.04 0.05 -0.04 1.89 1.99 1xpiA1 ILE 300 HG12 -0.02 0.09 -0.14 -0.04 1.49 1.38 1xpiA1 ILE 300 HG13 -0.00 -0.09 -0.41 -0.04 1.21 0.67 1xpiA1 ILE 300 HG23 0.09 0.01 -0.17 -0.04 0.93 0.83 1xpiA1 ILE 300 HD13 0.12 -0.02 -0.17 -0.04 0.88 0.77 1xpiA1 GLU 301 H 0.03 0.22 0.17 -0.55 8.60 8.47 1xpiA1 GLU 301 HA 0.00 0.30 1.04 -0.75 4.29 4.89 1xpiA1 GLU 301 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 1xpiA1 GLU 301 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 1xpiA1 GLU 301 HG2 0.01 0.03 -0.09 -0.04 2.34 2.24 1xpiA1 GLU 301 HG3 0.00 -0.13 -0.46 -0.04 2.34 1.72 1xpiA1 ALA 302 H 0.02 0.53 0.26 -0.55 8.40 8.66 1xpiA1 ALA 302 HA 0.07 0.20 0.90 -0.75 4.34 4.75 1xpiA1 ALA 302 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1xpiA1 PRO 303 HA 0.04 0.00 0.48 -0.51 4.44 4.46 1xpiA1 PRO 303 HB2 -0.01 0.08 -0.16 -0.04 2.28 2.15 1xpiA1 PRO 303 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1xpiA1 PRO 303 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 1xpiA1 PRO 303 HG3 0.02 0.03 0.05 -0.04 2.03 2.10 1xpiA1 PRO 303 HD2 0.06 0.12 0.25 -0.04 3.68 4.06 1xpiA1 PRO 303 HD3 0.05 0.17 0.07 -0.04 3.65 3.91 1xpiA1 MET 304 H -0.10 0.08 0.14 -0.55 8.47 8.04 1xpiA1 MET 304 HA -0.77 0.09 0.56 -0.75 4.52 3.64 1xpiA1 MET 304 HB2 -0.15 -0.00 0.06 -0.04 2.15 2.02 1xpiA1 MET 304 HB3 -0.31 -0.07 0.02 -0.04 2.03 1.64 1xpiA1 MET 304 HG2 -0.76 0.01 -0.04 -0.04 2.63 1.80 1xpiA1 MET 304 HG3 -0.14 0.05 -0.00 -0.04 2.56 2.43 1xpiA1 MET 304 HE3 0.08 0.01 -0.06 -0.04 2.10 2.09 1xpiA1 ASP 305 H -0.25 0.06 0.13 -0.55 8.40 7.79 1xpiA1 ASP 305 HA -0.08 0.22 0.38 -0.75 4.63 4.39 1xpiA1 ASP 305 HB2 -0.08 -0.00 0.18 -0.04 2.71 2.77 1xpiA1 ASP 305 HB3 -0.08 0.14 0.11 -0.04 2.70 2.83 1xpiA1 GLU 306 H -0.07 0.22 0.15 -0.55 8.60 8.36 1xpiA1 GLU 306 HA -0.06 0.11 0.42 -0.75 4.29 4.01 1xpiA1 GLU 306 HB2 -0.05 -0.01 0.10 -0.04 2.09 2.09 1xpiA1 GLU 306 HB3 -0.04 0.06 -0.01 -0.04 1.99 1.95 1xpiA1 GLU 306 HG2 -0.04 -0.00 0.08 -0.04 2.34 2.34 1xpiA1 GLU 306 HG3 -0.03 0.06 0.03 -0.04 2.34 2.36 1xpiA1 GLY 307 H -0.10 0.08 -0.17 -0.55 8.43 7.69 1xpiA1 GLY 307 HA2 -0.09 0.17 0.47 -0.51 4.01 4.06 1xpiA1 GLY 307 HA3 -0.13 0.05 0.22 -0.51 4.01 3.65 1xpiA1 LEU 308 H -0.23 0.07 -0.24 -0.55 8.37 7.43 1xpiA1 LEU 308 HA -0.40 0.04 0.40 -0.75 4.35 3.64 1xpiA1 LEU 308 HB2 -0.32 0.10 0.03 -0.04 1.64 1.41 1xpiA1 LEU 308 HB3 -0.60 0.02 -0.07 -0.04 1.64 0.95 1xpiA1 LEU 308 HG -0.40 -0.08 0.04 -0.04 1.64 1.16 1xpiA1 LEU 308 HD13 -0.55 0.01 -0.03 -0.04 0.93 0.33 1xpiA1 LEU 308 HD23 -1.05 0.02 -0.07 -0.04 0.89 -0.25 1xpiA1 LYS 309 H -0.10 0.46 -0.24 -0.55 8.42 7.98 1xpiA1 LYS 309 HA 0.02 -0.00 0.30 -0.75 4.32 3.89 1xpiA1 LYS 309 HB2 -0.04 0.05 0.08 -0.04 1.87 1.92 1xpiA1 LYS 309 HB3 -0.02 -0.00 -0.05 -0.04 1.79 1.68 1xpiA1 LYS 309 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1xpiA1 LYS 309 HG3 -0.07 0.06 -0.12 -0.04 1.46 1.29 1xpiA1 LYS 309 HD2 -0.04 -0.00 -0.15 -0.04 1.69 1.45 1xpiA1 LYS 309 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1xpiA1 LYS 309 HE2 -0.03 -0.07 0.00 -0.04 2.99 2.84 1xpiA1 LYS 309 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.92 1xpiA1 ARG 310 H -0.05 0.50 -0.24 -0.55 8.46 8.12 1xpiA1 ARG 310 HA -0.02 -0.01 0.44 -0.75 4.34 4.00 1xpiA1 ARG 310 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.92 1xpiA1 ARG 310 HB3 -0.05 0.07 0.20 -0.04 1.80 1.99 1xpiA1 ARG 310 HG2 -0.03 0.18 -0.12 -0.04 1.67 1.67 1xpiA1 ARG 310 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.57 1xpiA1 ARG 310 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1xpiA1 ARG 310 HD3 -0.03 -0.07 -0.01 -0.04 3.22 3.07 1xpiA1 CYS 311 H -0.03 0.50 -0.11 -0.55 8.50 8.32 1xpiA1 CYS 311 HA -0.02 0.07 0.50 -0.75 4.58 4.38 1xpiA1 CYS 311 HB2 0.01 -0.01 0.05 -0.04 2.97 2.99 1xpiA1 CYS 311 HB3 0.20 0.18 0.17 -0.04 2.97 3.47 1xpiA1 LEU 312 H 0.07 0.51 -0.18 -0.55 8.37 8.22 1xpiA1 LEU 312 HA -0.27 -0.03 0.29 -0.75 4.35 3.58 1xpiA1 LEU 312 HB2 0.06 0.08 0.10 -0.04 1.64 1.84 1xpiA1 LEU 312 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.54 1xpiA1 LEU 312 HG 0.36 0.19 -0.02 -0.04 1.64 2.13 1xpiA1 LEU 312 HD13 0.20 -0.02 -0.10 -0.04 0.93 0.98 1xpiA1 LEU 312 HD23 -0.19 -0.03 -0.11 -0.04 0.89 0.52 1xpiA1 GLN 313 H -0.01 0.64 0.01 -0.55 8.47 8.56 1xpiA1 GLN 313 HA -0.00 -0.05 0.53 -0.75 4.36 4.07 1xpiA1 GLN 313 HB2 -0.00 0.07 0.16 -0.04 2.15 2.34 1xpiA1 GLN 313 HB3 -0.01 0.08 0.16 -0.04 2.02 2.20 1xpiA1 GLN 313 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 1xpiA1 GLN 313 HG3 -0.00 0.00 -0.04 -0.04 2.39 2.32 1xpiA1 GLN 313 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 1xpiA1 GLN 313 HE22 0.01 -0.03 0.06 -0.04 7.69 7.70 1xpiA1 LYS 314 H -0.04 0.77 -0.11 -0.55 8.42 8.48 1xpiA1 LYS 314 HA -0.02 -0.01 0.27 -0.75 4.32 3.80 1xpiA1 LYS 314 HB2 -0.03 0.14 0.12 -0.04 1.87 2.06 1xpiA1 LYS 314 HB3 -0.05 0.02 0.04 -0.04 1.79 1.76 1xpiA1 LYS 314 HG2 -0.00 0.02 -0.53 -0.04 1.46 0.91 1xpiA1 LYS 314 HG3 -0.00 0.00 -0.14 -0.04 1.46 1.28 1xpiA1 LYS 314 HD2 -0.00 -0.09 -0.00 -0.04 1.69 1.55 1xpiA1 LYS 314 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1xpiA1 LYS 314 HE2 0.01 0.05 0.05 -0.04 2.99 3.06 1xpiA1 LYS 314 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 1xpiA1 LEU 315 H -0.19 0.40 -0.25 -0.55 8.37 7.78 1xpiA1 LEU 315 HA -0.12 0.10 0.78 -0.75 4.35 4.35 1xpiA1 LEU 315 HB2 -0.95 0.06 0.05 -0.04 1.64 0.75 1xpiA1 LEU 315 HB3 -0.49 -0.18 0.06 -0.04 1.64 0.98 1xpiA1 LEU 315 HG -0.23 0.26 -0.00 -0.04 1.64 1.63 1xpiA1 LEU 315 HD13 -0.39 -0.05 -0.12 -0.04 0.93 0.34 1xpiA1 LEU 315 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.59 1xpiA1 ARG 316 H -0.11 0.70 0.08 -0.55 8.46 8.58 1xpiA1 ARG 316 HA 0.21 0.01 0.56 -0.75 4.34 4.37 1xpiA1 ARG 316 HB2 0.04 0.03 0.23 -0.04 1.90 2.15 1xpiA1 ARG 316 HB3 0.09 -0.04 0.06 -0.04 1.80 1.87 1xpiA1 ARG 316 HG2 0.40 -0.06 0.01 -0.04 1.67 1.97 1xpiA1 ARG 316 HG3 0.06 0.28 -0.03 -0.04 1.67 1.94 1xpiA1 ARG 316 HD2 0.09 -0.00 -0.00 -0.04 3.22 3.26 1xpiA1 ARG 316 HD3 0.15 -0.04 -0.05 -0.04 3.22 3.24 1xpiA1 ASN 317 H 0.01 0.53 0.03 -0.55 8.53 8.55 1xpiA1 ASN 317 HA 0.03 0.10 0.46 -0.75 4.76 4.60 1xpiA1 ASN 317 HB2 0.02 -0.03 0.12 -0.04 2.88 2.94 1xpiA1 ASN 317 HB3 0.02 -0.07 0.08 -0.04 2.79 2.77 1xpiA1 ASN 317 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.87 1xpiA1 ASN 317 HD22 0.01 -0.08 -0.03 -0.04 7.74 7.60 1xpiA1 ALA 318 H 0.01 0.11 -0.99 -0.55 8.40 6.99 1xpiA1 ALA 318 HA 0.03 0.10 0.58 -0.75 4.34 4.30 1xpiA1 ALA 318 HB3 0.04 0.07 0.17 -0.04 1.41 1.65 1xpiA1 ARG 319 H 0.06 0.23 -0.10 -0.55 8.46 8.09 1xpiA1 ARG 319 HA 0.05 0.18 0.26 -0.75 4.34 4.08 1xpiA1 ARG 319 HB2 0.07 -0.06 0.05 -0.04 1.90 1.92 1xpiA1 ARG 319 HB3 0.06 -0.02 0.09 -0.04 1.80 1.88 1xpiA1 ARG 319 HG2 0.06 0.11 0.15 -0.04 1.67 1.96 1xpiA1 ARG 319 HG3 0.09 -0.01 -0.33 -0.04 1.67 1.38 1xpiA1 ARG 319 HD2 0.09 -0.04 0.02 -0.04 3.22 3.25 1xpiA1 ARG 319 HD3 0.07 -0.01 0.03 -0.04 3.22 3.27