============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 19 0.840 16.384 94.965 30.339 -99.200 -91.000 TYR 26 0.840 9.533 110.787 26.566 -99.200 -91.000 TYR 44 0.840 21.613 98.482 24.525 -99.200 -91.000 PHE 46 1.000 16.170 100.474 21.257 -99.200 -91.000 HIS 47 0.900 11.783 92.975 19.409 -99.200 -91.000 TYR 53 0.840 15.405 93.761 14.050 -99.200 -91.000 TYR 70 0.840 16.469 103.285 11.849 -99.200 -91.000 TRP 73 1.040 12.378 102.442 9.610 -99.200 -91.000 TRP6 73 1.020 11.875 101.854 11.829 -99.200 -91.000 TYR 78 0.840 12.693 105.806 15.398 -99.200 -91.000 PHE 86 1.000 16.107 103.924 25.745 -99.200 -91.000 PHE 90 1.000 18.437 99.438 27.969 -99.200 -91.000 PHE 93 1.000 18.196 99.244 33.414 -99.200 -91.000 TYR 123 0.840 28.935 63.521 56.525 -99.200 -91.000 TYR 128 0.840 36.229 70.387 52.490 -99.200 -91.000 PHE 142 1.000 35.782 87.248 40.778 -99.200 -91.000 HIS 143 0.900 37.304 93.569 43.972 -99.200 -91.000 TYR 150 0.840 40.973 75.808 29.096 -99.200 -91.000 TRP 180 1.040 28.919 65.233 38.957 -99.200 -91.000 TRP6 180 1.020 27.932 67.369 38.909 -99.200 -91.000 PHE 199 1.000 22.786 82.685 41.691 -99.200 -91.000 TYR 219 0.840 34.510 63.583 39.245 -99.200 -91.000 TRP 224 1.040 39.071 67.288 35.964 -99.200 -91.000 TRP6 224 1.020 36.813 66.785 36.427 -99.200 -91.000 TRP 234 1.040 28.188 78.920 31.158 -99.200 -91.000 TRP6 234 1.020 28.131 78.215 33.400 -99.200 -91.000 PHE 248 1.000 32.372 75.643 38.115 -99.200 -91.000 PHE 254 1.000 21.833 74.238 45.044 -99.200 -91.000 TYR 275 0.840 36.064 71.272 39.617 -99.200 -91.000 PHE 279 1.000 37.314 79.186 35.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a87A1 SER 91 HA 0.11 0.07 0.31 -0.75 4.49 4.23 1a87A1 SER 91 HB2 0.07 -0.03 0.17 -0.04 3.95 4.12 1a87A1 SER 91 HB3 0.07 -0.03 0.12 -0.04 3.93 4.06 1a87A1 ALA 92 H 0.26 0.14 0.15 -0.55 8.40 8.40 1a87A1 ALA 92 HA 0.10 0.13 0.66 -0.75 4.34 4.46 1a87A1 ALA 92 HB3 0.26 -0.03 0.09 -0.04 1.41 1.68 1a87A1 LYS 93 H 0.06 0.15 0.18 -0.55 8.42 8.26 1a87A1 LYS 93 HA 0.01 0.16 1.13 -0.75 4.32 4.86 1a87A1 LYS 93 HB2 0.03 -0.02 0.05 -0.04 1.87 1.88 1a87A1 LYS 93 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 1a87A1 LYS 93 HG2 0.01 0.56 -0.14 -0.04 1.46 1.85 1a87A1 LYS 93 HG3 0.01 -0.06 -0.17 -0.04 1.46 1.20 1a87A1 LYS 93 HD2 -0.00 -0.04 -0.20 -0.04 1.69 1.41 1a87A1 LYS 93 HD3 -0.01 0.03 -0.45 -0.04 1.68 1.21 1a87A1 LYS 93 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1a87A1 LYS 93 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 1a87A1 VAL 94 H -0.02 0.41 0.06 -0.55 8.24 8.14 1a87A1 VAL 94 HA -0.01 0.16 0.87 -0.75 4.13 4.39 1a87A1 VAL 94 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 1a87A1 VAL 94 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.69 1a87A1 VAL 94 HG23 -0.28 0.01 -0.19 -0.04 0.95 0.45 1a87A1 GLY 95 H -0.01 0.28 -0.04 -0.55 8.43 8.12 1a87A1 GLY 95 HA2 -0.03 0.05 0.35 -0.51 4.01 3.87 1a87A1 GLY 95 HA3 -0.03 0.02 0.47 -0.51 4.01 3.96 1a87A1 GLU 96 H -0.08 0.19 0.34 -0.55 8.60 8.50 1a87A1 GLU 96 HA -0.12 0.20 0.81 -0.75 4.29 4.43 1a87A1 GLU 96 HB2 -0.53 -0.01 0.12 -0.04 2.09 1.62 1a87A1 GLU 96 HB3 -0.58 -0.01 0.03 -0.04 1.99 1.39 1a87A1 GLU 96 HG2 -0.21 -0.05 -0.09 -0.04 2.34 1.96 1a87A1 GLU 96 HG3 -0.46 -0.01 0.00 -0.04 2.34 1.83 1a87A1 ILE 97 H -0.01 0.29 0.02 -0.55 8.25 8.00 1a87A1 ILE 97 HA 0.03 0.31 1.03 -0.75 4.18 4.80 1a87A1 ILE 97 HB 0.05 -0.27 0.18 -0.04 1.89 1.82 1a87A1 ILE 97 HG12 0.13 0.02 -0.01 -0.04 1.49 1.59 1a87A1 ILE 97 HG13 0.09 0.05 -0.09 -0.04 1.21 1.22 1a87A1 ILE 97 HG23 0.18 0.05 -0.05 -0.04 0.93 1.07 1a87A1 ILE 97 HD13 0.07 0.01 -0.17 -0.04 0.88 0.75 1a87A1 THR 98 H 0.03 0.06 0.18 -0.55 8.28 8.00 1a87A1 THR 98 HA 0.00 0.19 1.09 -0.75 4.39 4.92 1a87A1 THR 98 HB 0.02 -0.11 0.09 -0.04 4.32 4.28 1a87A1 THR 98 HG23 0.03 0.06 -0.24 -0.04 1.22 1.02 1a87A1 ILE 99 H -0.07 0.35 0.20 -0.55 8.25 8.18 1a87A1 ILE 99 HA -0.00 0.28 0.96 -0.75 4.18 4.67 1a87A1 ILE 99 HB -0.48 -0.02 0.02 -0.04 1.89 1.36 1a87A1 ILE 99 HG12 -0.14 -0.06 -0.12 -0.04 1.49 1.14 1a87A1 ILE 99 HG13 -0.19 0.00 -0.14 -0.04 1.21 0.85 1a87A1 ILE 99 HG23 0.03 -0.02 -0.29 -0.04 0.93 0.61 1a87A1 ILE 99 HD13 -0.02 -0.01 -0.38 -0.04 0.88 0.43 1a87A1 THR 100 H 0.10 0.46 0.36 -0.55 8.28 8.66 1a87A1 THR 100 HA 0.15 0.32 1.03 -0.75 4.39 5.14 1a87A1 THR 100 HB 0.06 -0.04 0.06 -0.04 4.32 4.36 1a87A1 THR 100 HG23 0.05 0.00 -0.09 -0.04 1.22 1.15 1a87A1 PRO 101 HA -0.27 0.14 0.75 -0.51 4.44 4.55 1a87A1 PRO 101 HB2 -0.04 0.01 0.01 -0.04 2.28 2.22 1a87A1 PRO 101 HB3 -0.18 0.02 0.07 -0.04 2.02 1.88 1a87A1 PRO 101 HG2 0.12 0.04 0.11 -0.04 2.03 2.26 1a87A1 PRO 101 HG3 0.32 0.00 0.04 -0.04 2.03 2.35 1a87A1 PRO 101 HD2 0.15 0.21 0.30 -0.04 3.68 4.30 1a87A1 PRO 101 HD3 0.34 0.16 0.02 -0.04 3.65 4.13 1a87A1 ASP 102 H -0.20 0.79 0.41 -0.55 8.40 8.86 1a87A1 ASP 102 HA -0.03 -0.00 0.52 -0.75 4.63 4.36 1a87A1 ASP 102 HB2 -0.04 0.01 -0.01 -0.04 2.71 2.62 1a87A1 ASP 102 HB3 -0.08 0.21 0.24 -0.04 2.70 3.03 1a87A1 ASN 103 H -0.02 0.24 0.28 -0.55 8.53 8.48 1a87A1 ASN 103 HA -0.02 0.08 0.28 -0.75 4.76 4.35 1a87A1 ASN 103 HB2 -0.00 0.02 -0.02 -0.04 2.88 2.84 1a87A1 ASN 103 HB3 -0.00 0.05 0.14 -0.04 2.79 2.94 1a87A1 ASN 103 HD21 -0.00 0.00 0.03 -0.04 7.03 7.01 1a87A1 ASN 103 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 1a87A1 SER 104 H -0.02 0.01 -0.23 -0.55 8.46 7.68 1a87A1 SER 104 HA -0.01 0.07 0.38 -0.75 4.49 4.17 1a87A1 SER 104 HB2 -0.01 0.01 -0.04 -0.04 3.95 3.87 1a87A1 SER 104 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.92 1a87A1 LYS 105 H -0.04 0.36 -0.39 -0.55 8.42 7.80 1a87A1 LYS 105 HA -0.03 0.18 0.84 -0.75 4.32 4.56 1a87A1 LYS 105 HB2 -0.02 0.02 -0.12 -0.04 1.87 1.71 1a87A1 LYS 105 HB3 -0.03 -0.10 -0.00 -0.04 1.79 1.62 1a87A1 LYS 105 HG2 -0.02 -0.05 -0.27 -0.04 1.46 1.08 1a87A1 LYS 105 HG3 -0.02 0.11 -0.11 -0.04 1.46 1.40 1a87A1 LYS 105 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1a87A1 LYS 105 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 1a87A1 LYS 105 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1a87A1 LYS 105 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 1a87A1 PRO 106 HA -0.08 0.05 0.48 -0.51 4.44 4.39 1a87A1 PRO 106 HB2 -0.03 -0.08 -0.05 -0.04 2.28 2.08 1a87A1 PRO 106 HB3 -0.04 0.25 0.06 -0.04 2.02 2.25 1a87A1 PRO 106 HG2 -0.03 -0.14 -0.09 -0.04 2.03 1.74 1a87A1 PRO 106 HG3 -0.03 0.14 -0.15 -0.04 2.03 1.95 1a87A1 PRO 106 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 1a87A1 PRO 106 HD3 -0.03 0.26 -0.08 -0.04 3.65 3.77 1a87A1 GLY 107 H -0.10 0.15 0.25 -0.55 8.43 8.18 1a87A1 GLY 107 HA2 0.10 -0.02 0.40 -0.51 4.01 3.98 1a87A1 GLY 107 HA3 0.05 0.19 0.76 -0.51 4.01 4.50 1a87A1 ARG 108 H -0.19 0.26 0.14 -0.55 8.46 8.13 1a87A1 ARG 108 HA 0.11 0.34 1.33 -0.75 4.34 5.37 1a87A1 ARG 108 HB2 0.04 -0.02 0.04 -0.04 1.90 1.93 1a87A1 ARG 108 HB3 -0.02 0.09 -0.12 -0.04 1.80 1.70 1a87A1 ARG 108 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 1a87A1 ARG 108 HG3 -0.05 -0.10 -0.37 -0.04 1.67 1.10 1a87A1 ARG 108 HD2 -0.00 -0.07 -0.05 -0.04 3.22 3.05 1a87A1 ARG 108 HD3 0.04 0.05 -0.02 -0.04 3.22 3.25 1a87A1 TYR 109 H 0.23 0.91 0.52 -0.55 8.29 9.40 1a87A1 TYR 109 HA 0.06 0.20 1.24 -0.75 4.56 5.30 1a87A1 TYR 109 HB2 -0.01 -0.06 -0.05 -0.04 3.06 2.90 1a87A1 TYR 109 HB3 0.05 -0.02 -0.05 -0.04 2.98 2.91 1a87A1 TYR 109 HD2 0.20 0.06 -0.29 -0.04 7.15 7.08 1a87A1 TYR 109 HE2 0.29 0.01 -0.16 -0.04 6.85 6.95 1a87A1 ILE 110 H 0.14 0.75 0.44 -0.55 8.25 9.02 1a87A1 ILE 110 HA 0.04 0.40 1.27 -0.75 4.18 5.13 1a87A1 ILE 110 HB 0.04 -0.04 0.06 -0.04 1.89 1.91 1a87A1 ILE 110 HG12 0.03 -0.17 -0.41 -0.04 1.49 0.90 1a87A1 ILE 110 HG13 0.03 0.07 -0.08 -0.04 1.21 1.19 1a87A1 ILE 110 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 1a87A1 ILE 110 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1a87A1 SER 111 H 0.00 0.87 0.39 -0.55 8.46 9.18 1a87A1 SER 111 HA -0.01 0.08 0.71 -0.75 4.49 4.51 1a87A1 SER 111 HB2 -0.09 0.03 -0.00 -0.04 3.95 3.84 1a87A1 SER 111 HB3 -0.04 0.10 0.20 -0.04 3.93 4.15 1a87A1 SER 112 H 0.02 0.29 0.26 -0.55 8.46 8.49 1a87A1 SER 112 HA 0.02 0.12 0.49 -0.75 4.49 4.37 1a87A1 SER 112 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 1a87A1 SER 112 HB3 0.03 0.13 0.19 -0.04 3.93 4.23 1a87A1 ASN 113 H 0.03 0.02 -0.20 -0.55 8.53 7.84 1a87A1 ASN 113 HA 0.00 0.29 0.81 -0.75 4.76 5.11 1a87A1 ASN 113 HB2 0.06 0.15 -0.15 -0.04 2.88 2.90 1a87A1 ASN 113 HB3 0.15 -0.05 0.08 -0.04 2.79 2.93 1a87A1 ASN 113 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.94 1a87A1 ASN 113 HD22 0.31 0.07 -0.04 -0.04 7.74 8.04 1a87A1 PRO 114 HA -0.07 0.20 0.22 -0.51 4.44 4.29 1a87A1 PRO 114 HB2 -0.04 0.03 -0.27 -0.04 2.28 1.97 1a87A1 PRO 114 HB3 -0.01 0.05 -0.51 -0.04 2.02 1.51 1a87A1 PRO 114 HG2 -0.02 0.06 -0.04 -0.04 2.03 1.98 1a87A1 PRO 114 HG3 -0.01 0.09 -0.08 -0.04 2.03 2.00 1a87A1 PRO 114 HD2 -0.02 0.13 0.13 -0.04 3.68 3.87 1a87A1 PRO 114 HD3 -0.01 0.37 -0.23 -0.04 3.65 3.74 1a87A1 GLU 115 H -0.13 0.13 -0.66 -0.55 8.60 7.39 1a87A1 GLU 115 HA -0.21 0.08 0.33 -0.75 4.29 3.73 1a87A1 GLU 115 HB2 -0.24 0.03 0.03 -0.04 2.09 1.87 1a87A1 GLU 115 HB3 -0.47 0.02 -0.03 -0.04 1.99 1.47 1a87A1 GLU 115 HG2 -0.74 0.01 -0.17 -0.04 2.34 1.40 1a87A1 GLU 115 HG3 -0.31 0.00 0.05 -0.04 2.34 2.03 1a87A1 TYR 116 H -0.09 0.54 -0.23 -0.55 8.29 7.96 1a87A1 TYR 116 HA -0.09 0.22 0.97 -0.75 4.56 4.91 1a87A1 TYR 116 HB2 -0.03 0.02 0.02 -0.04 3.06 3.03 1a87A1 TYR 116 HB3 0.01 -0.01 0.15 -0.04 2.98 3.09 1a87A1 TYR 116 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.08 1a87A1 TYR 116 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 1a87A1 SER 117 H -0.15 0.23 -0.32 -0.55 8.46 7.67 1a87A1 SER 117 HA -0.98 0.21 0.90 -0.75 4.49 3.86 1a87A1 SER 117 HB2 -0.48 0.03 0.09 -0.04 3.95 3.55 1a87A1 SER 117 HB3 -0.48 -0.05 -0.08 -0.04 3.93 3.28 1a87A1 LEU 118 H -0.25 0.17 -0.45 -0.55 8.37 7.28 1a87A1 LEU 118 HA -0.33 0.01 0.19 -0.75 4.35 3.46 1a87A1 LEU 118 HB2 -0.27 0.14 -0.18 -0.04 1.64 1.29 1a87A1 LEU 118 HB3 0.17 -0.02 0.09 -0.04 1.64 1.84 1a87A1 LEU 118 HG -0.23 -0.01 -0.10 -0.04 1.64 1.26 1a87A1 LEU 118 HD13 -0.39 -0.01 -0.23 -0.04 0.93 0.26 1a87A1 LEU 118 HD23 -0.69 -0.01 -0.09 -0.04 0.89 0.07 1a87A1 LEU 119 H -0.13 0.36 -0.20 -0.55 8.37 7.86 1a87A1 LEU 119 HA -0.04 -0.05 0.07 -0.75 4.35 3.58 1a87A1 LEU 119 HB2 0.21 0.16 0.01 -0.04 1.64 1.98 1a87A1 LEU 119 HB3 0.06 -0.02 0.13 -0.04 1.64 1.76 1a87A1 LEU 119 HG -0.19 -0.11 -0.32 -0.04 1.64 0.98 1a87A1 LEU 119 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.90 1a87A1 LEU 119 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 1a87A1 ALA 120 H 0.01 0.34 -0.39 -0.55 8.40 7.81 1a87A1 ALA 120 HA 0.10 0.23 0.90 -0.75 4.34 4.82 1a87A1 ALA 120 HB3 0.21 0.04 -0.19 -0.04 1.41 1.43 1a87A1 LYS 121 H 0.06 0.26 0.21 -0.55 8.42 8.40 1a87A1 LYS 121 HA 0.00 0.07 0.74 -0.75 4.32 4.38 1a87A1 LYS 121 HB2 0.02 -0.00 0.11 -0.04 1.87 1.95 1a87A1 LYS 121 HB3 0.03 0.02 0.19 -0.04 1.79 2.00 1a87A1 LYS 121 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 1a87A1 LYS 121 HG3 0.02 -0.08 0.11 -0.04 1.46 1.47 1a87A1 LYS 121 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1a87A1 LYS 121 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1a87A1 LYS 121 HE2 0.01 -0.09 0.01 -0.04 2.99 2.88 1a87A1 LYS 121 HE3 0.01 0.33 0.15 -0.04 2.99 3.44 1a87A1 LEU 122 H 0.09 0.13 0.18 -0.55 8.37 8.22 1a87A1 LEU 122 HA 0.05 0.39 1.11 -0.75 4.35 5.14 1a87A1 LEU 122 HB2 0.15 -0.02 0.19 -0.04 1.64 1.92 1a87A1 LEU 122 HB3 0.14 0.04 0.01 -0.04 1.64 1.79 1a87A1 LEU 122 HG 0.03 -0.04 0.00 -0.04 1.64 1.59 1a87A1 LEU 122 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 1a87A1 LEU 122 HD23 0.03 0.02 -0.21 -0.04 0.89 0.69 1a87A1 ILE 123 H 0.06 0.66 0.44 -0.55 8.25 8.86 1a87A1 ILE 123 HA -0.17 0.33 1.12 -0.75 4.18 4.70 1a87A1 ILE 123 HB -0.21 -0.09 -0.05 -0.04 1.89 1.51 1a87A1 ILE 123 HG12 -0.19 0.08 -0.88 -0.04 1.49 0.45 1a87A1 ILE 123 HG13 -0.19 0.01 -0.30 -0.04 1.21 0.68 1a87A1 ILE 123 HG23 -0.86 -0.00 -0.14 -0.04 0.93 -0.12 1a87A1 ILE 123 HD13 -0.64 -0.01 -0.16 -0.04 0.88 0.03 1a87A1 ASP 124 H -0.11 0.49 0.35 -0.55 8.40 8.59 1a87A1 ASP 124 HA 0.16 0.37 1.28 -0.75 4.63 5.68 1a87A1 ASP 124 HB2 0.03 -0.06 0.21 -0.04 2.71 2.85 1a87A1 ASP 124 HB3 0.08 0.07 0.05 -0.04 2.70 2.86 1a87A1 ALA 125 H 0.30 0.67 0.36 -0.55 8.40 9.18 1a87A1 ALA 125 HA 0.37 0.36 1.18 -0.75 4.34 5.50 1a87A1 ALA 125 HB3 0.41 -0.04 0.01 -0.04 1.41 1.74 1a87A1 GLU 126 H 0.16 0.22 0.38 -0.55 8.60 8.80 1a87A1 GLU 126 HA 0.07 0.17 0.82 -0.75 4.29 4.59 1a87A1 GLU 126 HB2 0.04 0.09 -0.08 -0.04 2.09 2.10 1a87A1 GLU 126 HB3 0.01 -0.05 -0.11 -0.04 1.99 1.79 1a87A1 GLU 126 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1a87A1 GLU 126 HG3 0.04 0.14 0.09 -0.04 2.34 2.57 1a87A1 SER 127 H 0.03 0.28 0.05 -0.55 8.46 8.27 1a87A1 SER 127 HA -0.01 0.43 0.87 -0.75 4.49 5.02 1a87A1 SER 127 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.84 1a87A1 SER 127 HB3 0.00 -0.00 -0.11 -0.04 3.93 3.78 1a87A1 ILE 128 H -0.01 0.42 0.12 -0.55 8.25 8.23 1a87A1 ILE 128 HA 0.01 0.34 1.01 -0.75 4.18 4.79 1a87A1 ILE 128 HB -0.00 -0.03 0.10 -0.04 1.89 1.92 1a87A1 ILE 128 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.39 1a87A1 ILE 128 HG13 0.01 0.07 0.03 -0.04 1.21 1.29 1a87A1 ILE 128 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1a87A1 ILE 128 HD13 0.01 0.08 -0.51 -0.04 0.88 0.43 1a87A1 LYS 129 H 0.01 0.60 0.28 -0.55 8.42 8.76 1a87A1 LYS 129 HA 0.00 0.05 0.39 -0.75 4.32 4.01 1a87A1 LYS 129 HB2 -0.00 0.09 -0.24 -0.04 1.87 1.68 1a87A1 LYS 129 HB3 -0.00 -0.02 0.25 -0.04 1.79 1.98 1a87A1 LYS 129 HG2 0.00 0.03 0.12 -0.04 1.46 1.57 1a87A1 LYS 129 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1a87A1 LYS 129 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1a87A1 LYS 129 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1a87A1 LYS 129 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1a87A1 LYS 129 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1a87A1 GLY 130 H -0.00 0.13 -0.45 -0.55 8.43 7.56 1a87A1 GLY 130 HA2 -0.01 0.01 0.19 -0.51 4.01 3.68 1a87A1 GLY 130 HA3 -0.01 0.11 0.42 -0.51 4.01 4.02 1a87A1 THR 131 H -0.02 0.55 -0.36 -0.55 8.28 7.90 1a87A1 THR 131 HA -0.04 0.01 1.13 -0.75 4.39 4.74 1a87A1 THR 131 HB -0.03 0.15 0.09 -0.04 4.32 4.49 1a87A1 THR 131 HG23 -0.05 -0.01 -0.41 -0.04 1.22 0.70 1a87A1 GLU 132 H -0.09 0.34 0.27 -0.55 8.60 8.58 1a87A1 GLU 132 HA -0.09 0.39 0.96 -0.75 4.29 4.80 1a87A1 GLU 132 HB2 -0.19 -0.06 0.17 -0.04 2.09 1.97 1a87A1 GLU 132 HB3 -0.41 -0.00 0.01 -0.04 1.99 1.55 1a87A1 GLU 132 HG2 -0.03 -0.04 -0.12 -0.04 2.34 2.11 1a87A1 GLU 132 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 1a87A1 VAL 133 H -0.14 0.60 0.42 -0.55 8.24 8.58 1a87A1 VAL 133 HA -0.25 0.22 1.21 -0.75 4.13 4.56 1a87A1 VAL 133 HB -0.04 -0.05 0.05 -0.04 2.12 2.05 1a87A1 VAL 133 HG13 -0.02 0.00 -0.27 -0.04 0.97 0.65 1a87A1 VAL 133 HG23 -0.06 -0.01 -0.23 -0.04 0.95 0.61 1a87A1 TYR 134 H -0.13 1.04 0.44 -0.55 8.29 9.09 1a87A1 TYR 134 HA -0.00 0.34 1.18 -0.75 4.56 5.33 1a87A1 TYR 134 HB2 0.34 -0.06 0.10 -0.04 3.06 3.40 1a87A1 TYR 134 HB3 -0.28 0.00 -0.02 -0.04 2.98 2.64 1a87A1 TYR 134 HD2 0.24 0.08 -0.15 -0.04 7.15 7.29 1a87A1 TYR 134 HE2 0.10 -0.00 -0.11 -0.04 6.85 6.80 1a87A1 THR 135 H -0.04 0.52 0.34 -0.55 8.28 8.55 1a87A1 THR 135 HA 0.03 0.28 1.12 -0.75 4.39 5.07 1a87A1 THR 135 HB -0.18 0.01 0.20 -0.04 4.32 4.30 1a87A1 THR 135 HG23 -0.64 -0.01 -0.22 -0.04 1.22 0.31 1a87A1 PHE 136 H 0.36 0.65 0.29 -0.55 8.34 9.09 1a87A1 PHE 136 HA -0.08 0.25 0.97 -0.75 4.62 5.00 1a87A1 PHE 136 HB2 0.03 -0.12 0.22 -0.04 3.15 3.24 1a87A1 PHE 136 HB3 0.01 0.13 -0.01 -0.04 3.06 3.14 1a87A1 PHE 136 HD2 -0.08 0.26 -0.10 -0.04 7.28 7.32 1a87A1 PHE 136 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.08 1a87A1 PHE 136 HZ 0.31 -0.04 -0.13 -0.04 7.32 7.42 1a87A1 HIS 137 H 0.04 0.52 0.27 -0.55 8.41 8.70 1a87A1 HIS 137 HA 0.23 0.19 0.85 -0.75 4.63 5.14 1a87A1 HIS 137 HB2 0.07 -0.09 0.26 -0.04 3.26 3.46 1a87A1 HIS 137 HB3 0.10 0.04 0.05 -0.04 3.20 3.34 1a87A1 HIS 137 HD2 0.01 -0.02 -0.17 -0.04 6.97 6.74 1a87A1 HIS 137 HE1 -0.07 -0.02 -0.10 -0.04 7.75 7.52 1a87A1 THR 138 H 0.30 0.23 0.23 -0.55 8.28 8.50 1a87A1 THR 138 HA 0.19 0.23 0.77 -0.75 4.39 4.82 1a87A1 THR 138 HB 0.21 0.01 0.03 -0.04 4.32 4.52 1a87A1 THR 138 HG23 0.41 0.04 -0.12 -0.04 1.22 1.50 1a87A1 ARG 139 H 0.14 0.15 0.10 -0.55 8.46 8.30 1a87A1 ARG 139 HA 0.04 0.22 0.90 -0.75 4.34 4.75 1a87A1 ARG 139 HB2 -0.06 -0.03 0.01 -0.04 1.90 1.78 1a87A1 ARG 139 HB3 -0.02 0.11 0.04 -0.04 1.80 1.89 1a87A1 ARG 139 HG2 -0.02 0.11 0.05 -0.04 1.67 1.77 1a87A1 ARG 139 HG3 -0.08 0.01 0.02 -0.04 1.67 1.57 1a87A1 ARG 139 HD2 -0.04 0.02 0.07 -0.04 3.22 3.23 1a87A1 ARG 139 HD3 -0.01 -0.24 0.18 -0.04 3.22 3.11 1a87A1 LYS 140 H 0.02 0.13 0.16 -0.55 8.42 8.18 1a87A1 LYS 140 HA 0.06 0.08 0.56 -0.75 4.32 4.26 1a87A1 LYS 140 HB2 0.01 -0.01 0.19 -0.04 1.87 2.02 1a87A1 LYS 140 HB3 0.02 0.04 0.00 -0.04 1.79 1.81 1a87A1 LYS 140 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1a87A1 LYS 140 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 1a87A1 LYS 140 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1a87A1 LYS 140 HD3 0.03 -0.04 -0.12 -0.04 1.68 1.51 1a87A1 LYS 140 HE2 0.01 -0.02 0.07 -0.04 2.99 3.00 1a87A1 LYS 140 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1a87A1 GLY 141 H 0.11 0.15 0.22 -0.55 8.43 8.36 1a87A1 GLY 141 HA2 0.14 -0.01 0.33 -0.51 4.01 3.96 1a87A1 GLY 141 HA3 0.07 0.04 0.39 -0.51 4.01 4.01 1a87A1 GLN 142 H 0.15 0.34 -0.65 -0.55 8.47 7.77 1a87A1 GLN 142 HA 0.03 0.35 1.03 -0.75 4.36 5.01 1a87A1 GLN 142 HB2 -0.01 0.19 -0.02 -0.04 2.15 2.26 1a87A1 GLN 142 HB3 0.04 -0.17 -0.11 -0.04 2.02 1.74 1a87A1 GLN 142 HG2 0.19 -0.19 -0.23 -0.04 2.40 2.13 1a87A1 GLN 142 HG3 0.24 0.05 -0.05 -0.04 2.39 2.60 1a87A1 GLN 142 HE21 -0.42 -0.06 0.10 -0.04 6.97 6.55 1a87A1 GLN 142 HE22 -0.17 0.46 0.15 -0.04 7.69 8.10 1a87A1 TYR 143 H -0.05 0.55 0.29 -0.55 8.29 8.54 1a87A1 TYR 143 HA 0.24 0.02 0.62 -0.75 4.56 4.68 1a87A1 TYR 143 HB2 -0.02 0.04 -0.03 -0.04 3.06 3.00 1a87A1 TYR 143 HB3 0.12 0.15 -0.11 -0.04 2.98 3.09 1a87A1 TYR 143 HD2 0.07 -0.00 -0.62 -0.04 7.15 6.56 1a87A1 TYR 143 HE2 0.05 -0.01 -0.14 -0.04 6.85 6.70 1a87A1 VAL 144 H 0.27 0.48 0.36 -0.55 8.24 8.80 1a87A1 VAL 144 HA -0.31 0.23 1.12 -0.75 4.13 4.42 1a87A1 VAL 144 HB -0.17 -0.03 0.17 -0.04 2.12 2.04 1a87A1 VAL 144 HG13 -0.80 -0.01 -0.16 -0.04 0.97 -0.04 1a87A1 VAL 144 HG23 -0.59 -0.00 -0.06 -0.04 0.95 0.26 1a87A1 LYS 145 H -0.06 0.88 0.45 -0.55 8.42 9.14 1a87A1 LYS 145 HA 0.15 0.33 1.26 -0.75 4.32 5.30 1a87A1 LYS 145 HB2 0.30 -0.03 0.02 -0.04 1.87 2.12 1a87A1 LYS 145 HB3 0.08 -0.07 0.11 -0.04 1.79 1.87 1a87A1 LYS 145 HG2 0.04 0.00 -0.18 -0.04 1.46 1.28 1a87A1 LYS 145 HG3 0.03 0.06 -0.04 -0.04 1.46 1.47 1a87A1 LYS 145 HD2 0.09 -0.03 -0.09 -0.04 1.69 1.62 1a87A1 LYS 145 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 1a87A1 LYS 145 HE2 -0.04 0.03 -0.13 -0.04 2.99 2.80 1a87A1 LYS 145 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.79 1a87A1 VAL 146 H 0.18 1.14 0.47 -0.55 8.24 9.48 1a87A1 VAL 146 HA 0.02 0.34 1.20 -0.75 4.13 4.93 1a87A1 VAL 146 HB 0.45 -0.09 0.13 -0.04 2.12 2.57 1a87A1 VAL 146 HG13 0.12 -0.00 -0.14 -0.04 0.97 0.91 1a87A1 VAL 146 HG23 0.06 0.00 -0.19 -0.04 0.95 0.78 1a87A1 THR 147 H -0.01 0.62 0.31 -0.55 8.28 8.65 1a87A1 THR 147 HA -0.13 0.25 1.20 -0.75 4.39 4.95 1a87A1 THR 147 HB -0.05 0.03 0.03 -0.04 4.32 4.29 1a87A1 THR 147 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 1a87A1 VAL 148 H -0.18 0.87 0.22 -0.55 8.24 8.61 1a87A1 VAL 148 HA -0.04 0.27 0.93 -0.75 4.13 4.54 1a87A1 VAL 148 HB -0.10 -0.09 0.13 -0.04 2.12 2.02 1a87A1 VAL 148 HG13 -0.00 -0.01 -0.46 -0.04 0.97 0.46 1a87A1 VAL 148 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.63 1a87A1 PRO 149 HA -0.03 0.01 0.47 -0.51 4.44 4.38 1a87A1 PRO 149 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 1a87A1 PRO 149 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1a87A1 PRO 149 HG2 -0.01 0.11 0.07 -0.04 2.03 2.16 1a87A1 PRO 149 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 1a87A1 PRO 149 HD2 -0.02 0.11 -0.13 -0.04 3.68 3.60 1a87A1 PRO 149 HD3 -0.03 0.15 -0.36 -0.04 3.65 3.36 1a87A1 ASP 150 H -0.02 0.19 0.25 -0.55 8.40 8.27 1a87A1 ASP 150 HA -0.02 0.31 0.44 -0.75 4.63 4.61 1a87A1 ASP 150 HB2 -0.01 0.08 -0.06 -0.04 2.71 2.67 1a87A1 ASP 150 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.82 1a87A1 SER 151 H -0.03 0.33 -0.18 -0.55 8.46 8.03 1a87A1 SER 151 HA -0.02 -0.04 0.21 -0.75 4.49 3.89 1a87A1 SER 151 HB2 -0.01 0.15 -0.01 -0.04 3.95 4.03 1a87A1 SER 151 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 1a87A1 ASN 152 H -0.01 0.53 -0.65 -0.55 8.53 7.85 1a87A1 ASN 152 HA -0.00 0.18 1.03 -0.75 4.76 5.22 1a87A1 ASN 152 HB2 -0.01 0.13 0.02 -0.04 2.88 2.98 1a87A1 ASN 152 HB3 -0.01 0.14 0.15 -0.04 2.79 3.03 1a87A1 ASN 152 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.96 1a87A1 ASN 152 HD22 -0.00 0.10 -0.00 -0.04 7.74 7.79 1a87A1 ILE 153 H 0.01 0.30 0.02 -0.55 8.25 8.03 1a87A1 ILE 153 HA 0.02 0.06 0.24 -0.75 4.18 3.75 1a87A1 ILE 153 HB 0.03 0.05 0.05 -0.04 1.89 1.98 1a87A1 ILE 153 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 1a87A1 ILE 153 HG13 0.03 -0.01 0.13 -0.04 1.21 1.33 1a87A1 ILE 153 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1a87A1 ILE 153 HD13 0.06 -0.00 -0.07 -0.04 0.88 0.83 1a87A1 ASP 154 H 0.00 0.04 -0.53 -0.55 8.40 7.37 1a87A1 ASP 154 HA 0.01 0.11 0.54 -0.75 4.63 4.53 1a87A1 ASP 154 HB2 0.00 -0.00 0.03 -0.04 2.71 2.70 1a87A1 ASP 154 HB3 0.00 0.04 0.04 -0.04 2.70 2.75 1a87A1 LYS 155 H 0.00 0.54 -0.18 -0.55 8.42 8.23 1a87A1 LYS 155 HA -0.00 0.17 0.73 -0.75 4.32 4.46 1a87A1 LYS 155 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 1a87A1 LYS 155 HB3 -0.01 -0.04 0.19 -0.04 1.79 1.89 1a87A1 LYS 155 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.28 1a87A1 LYS 155 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.35 1a87A1 LYS 155 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1a87A1 LYS 155 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1a87A1 LYS 155 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1a87A1 LYS 155 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1a87A1 MET 156 H 0.01 0.21 -0.59 -0.55 8.47 7.55 1a87A1 MET 156 HA -0.00 0.19 0.51 -0.75 4.52 4.46 1a87A1 MET 156 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 1a87A1 MET 156 HB3 0.02 0.02 0.04 -0.04 2.03 2.08 1a87A1 MET 156 HG2 0.02 0.02 -0.30 -0.04 2.63 2.33 1a87A1 MET 156 HG3 0.04 -0.02 -0.10 -0.04 2.56 2.44 1a87A1 MET 156 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.95 1a87A1 ARG 157 H -0.01 0.47 0.38 -0.55 8.46 8.74 1a87A1 ARG 157 HA -0.01 0.11 0.90 -0.75 4.34 4.59 1a87A1 ARG 157 HB2 -0.01 -0.00 0.15 -0.04 1.90 1.99 1a87A1 ARG 157 HB3 -0.01 -0.01 0.00 -0.04 1.80 1.74 1a87A1 ARG 157 HG2 -0.00 0.01 0.06 -0.04 1.67 1.69 1a87A1 ARG 157 HG3 -0.01 0.20 -0.20 -0.04 1.67 1.62 1a87A1 ARG 157 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 1a87A1 ARG 157 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1a87A1 VAL 158 H -0.02 0.19 0.21 -0.55 8.24 8.07 1a87A1 VAL 158 HA -0.10 0.37 1.21 -0.75 4.13 4.85 1a87A1 VAL 158 HB -0.04 -0.02 0.04 -0.04 2.12 2.06 1a87A1 VAL 158 HG13 -0.41 -0.01 -0.08 -0.04 0.97 0.43 1a87A1 VAL 158 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 1a87A1 ASP 159 H -0.25 0.56 0.32 -0.55 8.40 8.49 1a87A1 ASP 159 HA -0.07 0.13 0.97 -0.75 4.63 4.90 1a87A1 ASP 159 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 1a87A1 ASP 159 HB3 -0.02 0.01 -0.06 -0.04 2.70 2.59 1a87A1 TYR 160 H 0.04 0.21 0.15 -0.55 8.29 8.14 1a87A1 TYR 160 HA -0.36 0.20 0.99 -0.75 4.56 4.63 1a87A1 TYR 160 HB2 -0.35 0.00 0.16 -0.04 3.06 2.83 1a87A1 TYR 160 HB3 -0.62 0.02 -0.02 -0.04 2.98 2.31 1a87A1 TYR 160 HD2 -1.88 0.04 -0.06 -0.04 7.15 5.21 1a87A1 TYR 160 HE2 -1.06 0.03 -0.05 -0.04 6.85 5.72 1a87A1 VAL 161 H -0.19 0.73 0.36 -0.55 8.24 8.59 1a87A1 VAL 161 HA -0.05 0.10 1.04 -0.75 4.13 4.47 1a87A1 VAL 161 HB -1.06 0.09 0.12 -0.04 2.12 1.23 1a87A1 VAL 161 HG13 -0.25 0.01 -0.16 -0.04 0.97 0.52 1a87A1 VAL 161 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1a87A1 ASN 162 H 0.02 0.16 0.18 -0.55 8.53 8.35 1a87A1 ASN 162 HA 0.02 0.02 0.34 -0.75 4.76 4.39 1a87A1 ASN 162 HB2 -0.05 0.27 0.22 -0.04 2.88 3.28 1a87A1 ASN 162 HB3 -0.00 -0.02 0.28 -0.04 2.79 3.00 1a87A1 ASN 162 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1a87A1 ASN 162 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 1a87A1 TRP 163 H 0.23 0.05 -0.18 -0.55 7.97 7.53 1a87A1 TRP 163 HA -0.04 0.11 0.49 -0.75 4.62 4.42 1a87A1 TRP 163 HB2 0.02 -0.09 -0.25 -0.04 3.23 2.87 1a87A1 TRP 163 HB3 -0.06 0.02 -0.07 -0.04 3.23 3.08 1a87A1 TRP 163 HD1 -0.20 0.10 -0.40 -0.04 7.22 6.68 1a87A1 TRP 163 HE1 -0.27 0.45 -0.59 -0.04 10.20 9.75 1a87A1 TRP 163 HE3 -0.00 0.02 -0.19 -0.04 7.59 7.37 1a87A1 TRP 163 HZ2 -0.34 0.03 -0.04 -0.04 7.44 7.04 1a87A1 TRP 163 HZ3 0.01 -0.06 -0.13 -0.04 7.13 6.91 1a87A1 TRP 163 HH2 -0.07 0.06 -0.05 -0.04 7.19 7.09 1a87A1 LYS 164 H -0.75 0.25 0.09 -0.55 8.42 7.47 1a87A1 LYS 164 HA -0.16 0.12 0.82 -0.75 4.32 4.34 1a87A1 LYS 164 HB2 -0.29 0.00 0.16 -0.04 1.87 1.71 1a87A1 LYS 164 HB3 -0.17 -0.01 0.04 -0.04 1.79 1.60 1a87A1 LYS 164 HG2 -0.13 0.08 -0.13 -0.04 1.46 1.24 1a87A1 LYS 164 HG3 -0.10 -0.02 -0.04 -0.04 1.46 1.26 1a87A1 LYS 164 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.54 1a87A1 LYS 164 HD3 -0.07 0.24 -0.94 -0.04 1.68 0.88 1a87A1 LYS 164 HE2 -0.04 0.04 -0.22 -0.04 2.99 2.73 1a87A1 LYS 164 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.80 1a87A1 GLY 165 H -0.11 0.21 0.09 -0.55 8.43 8.06 1a87A1 GLY 165 HA2 -0.08 -0.01 0.26 -0.51 4.01 3.67 1a87A1 GLY 165 HA3 -0.22 0.25 0.91 -0.51 4.01 4.44 1a87A1 PRO 166 HA 0.07 0.12 0.63 -0.51 4.44 4.75 1a87A1 PRO 166 HB2 0.08 0.07 -0.10 -0.04 2.28 2.28 1a87A1 PRO 166 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 1a87A1 PRO 166 HG2 0.09 0.04 0.01 -0.04 2.03 2.13 1a87A1 PRO 166 HG3 0.04 0.04 0.03 -0.04 2.03 2.09 1a87A1 PRO 166 HD2 0.07 0.14 0.20 -0.04 3.68 4.05 1a87A1 PRO 166 HD3 0.01 0.09 0.16 -0.04 3.65 3.87 1a87A1 LYS 167 H -0.09 0.12 0.12 -0.55 8.42 8.02 1a87A1 LYS 167 HA -0.77 0.12 0.72 -0.75 4.32 3.63 1a87A1 LYS 167 HB2 -0.33 -0.03 0.13 -0.04 1.87 1.60 1a87A1 LYS 167 HB3 -0.66 0.09 -0.02 -0.04 1.79 1.17 1a87A1 LYS 167 HG2 -2.58 -0.03 -0.02 -0.04 1.46 -1.21 1a87A1 LYS 167 HG3 -0.88 0.04 -0.16 -0.04 1.46 0.42 1a87A1 LYS 167 HD2 -0.30 -0.01 0.03 -0.04 1.69 1.37 1a87A1 LYS 167 HD3 -0.39 -0.02 0.02 -0.04 1.68 1.25 1a87A1 LYS 167 HE2 -0.10 0.00 0.02 -0.04 2.99 2.87 1a87A1 LYS 167 HE3 -0.14 0.05 -0.03 -0.04 2.99 2.82 1a87A1 TYR 168 H -0.37 0.13 0.10 -0.55 8.29 7.60 1a87A1 TYR 168 HA 0.02 0.04 0.34 -0.75 4.56 4.20 1a87A1 TYR 168 HB2 0.09 -0.03 -0.09 -0.04 3.06 2.98 1a87A1 TYR 168 HB3 0.02 -0.01 -0.02 -0.04 2.98 2.93 1a87A1 TYR 168 HD2 0.02 -0.03 -0.06 -0.04 7.15 7.05 1a87A1 TYR 168 HE2 0.14 0.07 -0.02 -0.04 6.85 7.00 1a87A1 ASN 169 H 0.11 0.10 0.17 -0.55 8.53 8.36 1a87A1 ASN 169 HA 0.05 0.16 0.58 -0.75 4.76 4.79 1a87A1 ASN 169 HB2 0.03 0.11 0.12 -0.04 2.88 3.10 1a87A1 ASN 169 HB3 0.04 0.03 0.18 -0.04 2.79 3.00 1a87A1 ASN 169 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1a87A1 ASN 169 HD22 0.02 0.11 0.06 -0.04 7.74 7.89 1a87A1 ASN 170 H 0.04 0.22 0.18 -0.55 8.53 8.42 1a87A1 ASN 170 HA 0.05 0.09 0.33 -0.75 4.76 4.48 1a87A1 ASN 170 HB2 0.03 0.03 0.17 -0.04 2.88 3.06 1a87A1 ASN 170 HB3 0.03 0.04 -0.05 -0.04 2.79 2.77 1a87A1 ASN 170 HD21 0.03 0.04 -0.01 -0.04 7.03 7.06 1a87A1 ASN 170 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1a87A1 LYS 171 H 0.03 0.13 -0.11 -0.55 8.42 7.92 1a87A1 LYS 171 HA 0.03 0.07 0.35 -0.75 4.32 4.02 1a87A1 LYS 171 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1a87A1 LYS 171 HB3 0.02 -0.03 0.04 -0.04 1.79 1.79 1a87A1 LYS 171 HG2 0.03 -0.02 0.02 -0.04 1.46 1.44 1a87A1 LYS 171 HG3 0.02 0.04 -0.02 -0.04 1.46 1.47 1a87A1 LYS 171 HD2 0.02 0.02 -0.10 -0.04 1.69 1.59 1a87A1 LYS 171 HD3 0.03 0.03 -0.57 -0.04 1.68 1.12 1a87A1 LYS 171 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.82 1a87A1 LYS 171 HE3 0.03 0.03 -0.05 -0.04 2.99 2.95 1a87A1 LEU 172 H 0.03 0.15 -0.39 -0.55 8.37 7.62 1a87A1 LEU 172 HA 0.03 0.04 0.35 -0.75 4.35 4.02 1a87A1 LEU 172 HB2 -0.01 -0.07 0.11 -0.04 1.64 1.63 1a87A1 LEU 172 HB3 0.01 0.19 0.12 -0.04 1.64 1.91 1a87A1 LEU 172 HG -0.10 0.00 -0.23 -0.04 1.64 1.27 1a87A1 LEU 172 HD13 -0.01 0.01 0.06 -0.04 0.93 0.94 1a87A1 LEU 172 HD23 -0.26 -0.00 -0.00 -0.04 0.89 0.58 1a87A1 VAL 173 H 0.05 0.33 -0.12 -0.55 8.24 7.95 1a87A1 VAL 173 HA 0.01 0.00 0.34 -0.75 4.13 3.73 1a87A1 VAL 173 HB 0.03 0.05 0.08 -0.04 2.12 2.24 1a87A1 VAL 173 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.76 1a87A1 VAL 173 HG23 0.08 0.04 -0.10 -0.04 0.95 0.93 1a87A1 LYS 174 H 0.05 0.80 -0.01 -0.55 8.42 8.70 1a87A1 LYS 174 HA 0.07 -0.03 0.31 -0.75 4.32 3.91 1a87A1 LYS 174 HB2 0.04 0.05 -0.00 -0.04 1.87 1.91 1a87A1 LYS 174 HB3 0.04 0.04 0.01 -0.04 1.79 1.84 1a87A1 LYS 174 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 1a87A1 LYS 174 HG3 0.03 0.03 -0.04 -0.04 1.46 1.44 1a87A1 LYS 174 HD2 0.03 0.00 -0.07 -0.04 1.69 1.61 1a87A1 LYS 174 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 1a87A1 LYS 174 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 1a87A1 LYS 174 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 1a87A1 ARG 175 H 0.06 0.77 -0.17 -0.55 8.46 8.57 1a87A1 ARG 175 HA 0.05 -0.05 0.34 -0.75 4.34 3.92 1a87A1 ARG 175 HB2 0.06 0.21 0.25 -0.04 1.90 2.38 1a87A1 ARG 175 HB3 0.11 0.01 0.06 -0.04 1.80 1.93 1a87A1 ARG 175 HG2 0.04 -0.05 0.07 -0.04 1.67 1.69 1a87A1 ARG 175 HG3 0.04 -0.03 0.03 -0.04 1.67 1.67 1a87A1 ARG 175 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1a87A1 ARG 175 HD3 0.03 -0.03 0.00 -0.04 3.22 3.19 1a87A1 PHE 176 H 0.21 0.45 -0.13 -0.55 8.34 8.31 1a87A1 PHE 176 HA 0.03 0.03 0.51 -0.75 4.62 4.43 1a87A1 PHE 176 HB2 0.03 0.12 0.17 -0.04 3.15 3.43 1a87A1 PHE 176 HB3 0.01 0.07 0.16 -0.04 3.06 3.26 1a87A1 PHE 176 HD2 0.10 0.02 -0.06 -0.04 7.28 7.30 1a87A1 PHE 176 HE2 -0.19 -0.02 -0.10 -0.04 7.38 7.02 1a87A1 PHE 176 HZ -0.70 0.00 -0.11 -0.04 7.32 6.47 1a87A1 VAL 177 H 0.18 0.69 0.05 -0.55 8.24 8.61 1a87A1 VAL 177 HA 0.04 -0.02 0.38 -0.75 4.13 3.77 1a87A1 VAL 177 HB 0.13 0.07 0.05 -0.04 2.12 2.34 1a87A1 VAL 177 HG13 0.27 -0.02 -0.18 -0.04 0.97 1.00 1a87A1 VAL 177 HG23 0.35 0.03 -0.05 -0.04 0.95 1.24 1a87A1 SER 178 H 0.03 0.71 -0.19 -0.55 8.46 8.46 1a87A1 SER 178 HA 0.02 -0.04 0.29 -0.75 4.49 4.01 1a87A1 SER 178 HB2 0.01 0.29 0.09 -0.04 3.95 4.30 1a87A1 SER 178 HB3 -0.01 -0.03 -0.06 -0.04 3.93 3.79 1a87A1 GLN 179 H -0.10 0.36 -0.20 -0.55 8.47 7.99 1a87A1 GLN 179 HA -0.04 0.04 0.51 -0.75 4.36 4.11 1a87A1 GLN 179 HB2 -0.18 0.07 0.06 -0.04 2.15 2.06 1a87A1 GLN 179 HB3 -0.05 -0.08 0.02 -0.04 2.02 1.87 1a87A1 GLN 179 HG2 -0.04 -0.04 0.11 -0.04 2.40 2.39 1a87A1 GLN 179 HG3 -0.04 0.11 0.13 -0.04 2.39 2.55 1a87A1 GLN 179 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.93 1a87A1 GLN 179 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1a87A1 PHE 180 H -0.37 0.64 -0.00 -0.55 8.34 8.06 1a87A1 PHE 180 HA -0.35 -0.04 0.33 -0.75 4.62 3.81 1a87A1 PHE 180 HB2 -1.31 0.07 0.05 -0.04 3.15 1.91 1a87A1 PHE 180 HB3 -0.52 0.06 0.06 -0.04 3.06 2.62 1a87A1 PHE 180 HD2 -1.11 -0.01 -0.09 -0.04 7.28 6.02 1a87A1 PHE 180 HE2 -0.87 0.00 -0.14 -0.04 7.38 6.33 1a87A1 PHE 180 HZ -0.97 0.02 -0.16 -0.04 7.32 6.16 1a87A1 LEU 181 H -0.01 0.88 -0.20 -0.55 8.37 8.49 1a87A1 LEU 181 HA 0.01 -0.03 0.34 -0.75 4.35 3.91 1a87A1 LEU 181 HB2 0.08 0.15 0.03 -0.04 1.64 1.86 1a87A1 LEU 181 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 1a87A1 LEU 181 HG 0.14 -0.06 -0.04 -0.04 1.64 1.64 1a87A1 LEU 181 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 1a87A1 LEU 181 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1a87A1 LEU 182 H -0.03 0.45 -0.13 -0.55 8.37 8.11 1a87A1 LEU 182 HA -0.04 -0.02 0.43 -0.75 4.35 3.96 1a87A1 LEU 182 HB2 -0.02 0.02 0.19 -0.04 1.64 1.79 1a87A1 LEU 182 HB3 -0.01 0.19 0.29 -0.04 1.64 2.07 1a87A1 LEU 182 HG -0.01 -0.03 -0.27 -0.04 1.64 1.30 1a87A1 LEU 182 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 1a87A1 LEU 182 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1a87A1 PHE 183 H 0.05 0.74 -0.03 -0.55 8.34 8.54 1a87A1 PHE 183 HA -0.10 -0.03 0.39 -0.75 4.62 4.13 1a87A1 PHE 183 HB2 -0.09 -0.04 0.02 -0.04 3.15 3.00 1a87A1 PHE 183 HB3 -0.27 0.13 0.15 -0.04 3.06 3.03 1a87A1 PHE 183 HD2 -0.46 0.04 -0.08 -0.04 7.28 6.74 1a87A1 PHE 183 HE2 -0.30 -0.01 -0.08 -0.04 7.38 6.95 1a87A1 PHE 183 HZ 0.25 0.04 -0.12 -0.04 7.32 7.45 1a87A1 ARG 184 H -0.22 0.73 -0.19 -0.55 8.46 8.23 1a87A1 ARG 184 HA -0.56 -0.04 0.36 -0.75 4.34 3.35 1a87A1 ARG 184 HB2 -0.36 0.19 0.17 -0.04 1.90 1.85 1a87A1 ARG 184 HB3 -0.18 -0.05 0.01 -0.04 1.80 1.54 1a87A1 ARG 184 HG2 -0.25 -0.04 0.00 -0.04 1.67 1.34 1a87A1 ARG 184 HG3 -0.72 -0.01 -0.03 -0.04 1.67 0.87 1a87A1 ARG 184 HD2 -0.40 -0.03 -0.09 -0.04 3.22 2.66 1a87A1 ARG 184 HD3 -0.23 0.01 -0.08 -0.04 3.22 2.87 1a87A1 LYS 185 H -0.14 0.54 -0.07 -0.55 8.42 8.20 1a87A1 LYS 185 HA -0.10 -0.04 0.36 -0.75 4.32 3.79 1a87A1 LYS 185 HB2 -0.07 0.07 0.14 -0.04 1.87 1.96 1a87A1 LYS 185 HB3 -0.06 -0.08 0.06 -0.04 1.79 1.67 1a87A1 LYS 185 HG2 -0.05 -0.07 0.07 -0.04 1.46 1.37 1a87A1 LYS 185 HG3 -0.07 0.29 0.14 -0.04 1.46 1.78 1a87A1 LYS 185 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1a87A1 LYS 185 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1a87A1 LYS 185 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.88 1a87A1 LYS 185 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1a87A1 GLU 186 H -0.14 0.56 -0.04 -0.55 8.60 8.44 1a87A1 GLU 186 HA -0.09 -0.04 0.47 -0.75 4.29 3.88 1a87A1 GLU 186 HB2 -0.15 0.06 0.13 -0.04 2.09 2.09 1a87A1 GLU 186 HB3 -0.07 -0.06 0.10 -0.04 1.99 1.92 1a87A1 GLU 186 HG2 -0.07 -0.07 0.14 -0.04 2.34 2.30 1a87A1 GLU 186 HG3 -0.07 0.11 0.06 -0.04 2.34 2.40 1a87A1 GLU 187 H -0.39 0.73 -0.06 -0.55 8.60 8.33 1a87A1 GLU 187 HA -0.21 -0.04 0.37 -0.75 4.29 3.65 1a87A1 GLU 187 HB2 -0.79 0.01 0.09 -0.04 2.09 1.37 1a87A1 GLU 187 HB3 -0.40 0.18 0.18 -0.04 1.99 1.91 1a87A1 GLU 187 HG2 -0.12 -0.04 -0.20 -0.04 2.34 1.94 1a87A1 GLU 187 HG3 -0.15 -0.03 0.04 -0.04 2.34 2.16 1a87A1 LYS 188 H -0.16 0.59 -0.10 -0.55 8.42 8.19 1a87A1 LYS 188 HA -0.08 -0.01 0.44 -0.75 4.32 3.92 1a87A1 LYS 188 HB2 -0.06 0.02 0.14 -0.04 1.87 1.92 1a87A1 LYS 188 HB3 -0.05 -0.11 0.08 -0.04 1.79 1.66 1a87A1 LYS 188 HG2 -0.12 0.27 0.15 -0.04 1.46 1.72 1a87A1 LYS 188 HG3 -0.08 -0.05 -0.01 -0.04 1.46 1.27 1a87A1 LYS 188 HD2 -0.04 -0.06 0.03 -0.04 1.69 1.59 1a87A1 LYS 188 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.57 1a87A1 LYS 188 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.84 1a87A1 LYS 188 HE3 -0.01 0.07 -0.02 -0.04 2.99 2.99 1a87A1 GLU 189 H -0.08 0.65 0.08 -0.55 8.60 8.71 1a87A1 GLU 189 HA -0.03 -0.09 0.42 -0.75 4.29 3.83 1a87A1 GLU 189 HB2 -0.06 0.16 0.23 -0.04 2.09 2.38 1a87A1 GLU 189 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.93 1a87A1 GLU 189 HG2 -0.04 -0.09 0.08 -0.04 2.34 2.26 1a87A1 GLU 189 HG3 -0.05 0.08 0.12 -0.04 2.34 2.44 1a87A1 LYS 190 H -0.07 0.75 -0.18 -0.55 8.42 8.37 1a87A1 LYS 190 HA -0.03 -0.01 0.43 -0.75 4.32 3.96 1a87A1 LYS 190 HB2 -0.05 0.00 0.11 -0.04 1.87 1.89 1a87A1 LYS 190 HB3 -0.06 0.16 0.23 -0.04 1.79 2.07 1a87A1 LYS 190 HG2 -0.02 -0.05 -0.18 -0.04 1.46 1.17 1a87A1 LYS 190 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1a87A1 LYS 190 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1a87A1 LYS 190 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1a87A1 LYS 190 HE2 -0.04 0.00 0.05 -0.04 2.99 2.96 1a87A1 LYS 190 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1a87A1 ASN 191 H -0.06 0.67 0.12 -0.55 8.53 8.71 1a87A1 ASN 191 HA -0.06 -0.08 0.36 -0.75 4.76 4.24 1a87A1 ASN 191 HB2 -0.07 0.09 0.20 -0.04 2.88 3.06 1a87A1 ASN 191 HB3 -0.10 -0.05 0.07 -0.04 2.79 2.67 1a87A1 ASN 191 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.86 1a87A1 ASN 191 HD22 -0.06 -0.05 -0.05 -0.04 7.74 7.54 1a87A1 GLU 192 H -0.04 0.77 -0.21 -0.55 8.60 8.58 1a87A1 GLU 192 HA -0.04 -0.09 0.43 -0.75 4.29 3.84 1a87A1 GLU 192 HB2 -0.01 0.06 0.09 -0.04 2.09 2.18 1a87A1 GLU 192 HB3 0.01 0.13 0.15 -0.04 1.99 2.24 1a87A1 GLU 192 HG2 0.09 0.10 0.00 -0.04 2.34 2.48 1a87A1 GLU 192 HG3 0.05 -0.23 0.05 -0.04 2.34 2.17 1a87A1 LYS 193 H -0.00 0.58 0.06 -0.55 8.42 8.50 1a87A1 LYS 193 HA 0.04 0.05 0.42 -0.75 4.32 4.07 1a87A1 LYS 193 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 1a87A1 LYS 193 HB3 0.03 -0.03 0.11 -0.04 1.79 1.86 1a87A1 LYS 193 HG2 0.01 0.04 0.20 -0.04 1.46 1.68 1a87A1 LYS 193 HG3 0.01 -0.03 0.09 -0.04 1.46 1.48 1a87A1 LYS 193 HD2 0.04 -0.02 0.05 -0.04 1.69 1.71 1a87A1 LYS 193 HD3 0.06 0.06 0.07 -0.04 1.68 1.82 1a87A1 LYS 193 HE2 0.03 -0.03 0.07 -0.04 2.99 3.01 1a87A1 LYS 193 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1a87A1 GLU 194 H -0.01 0.61 -0.08 -0.55 8.60 8.56 1a87A1 GLU 194 HA 0.02 0.00 0.40 -0.75 4.29 3.96 1a87A1 GLU 194 HB2 -0.02 0.11 0.06 -0.04 2.09 2.19 1a87A1 GLU 194 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1a87A1 GLU 194 HG2 0.02 -0.08 0.02 -0.04 2.34 2.27 1a87A1 GLU 194 HG3 0.03 -0.00 0.10 -0.04 2.34 2.43 1a87A1 ALA 195 H -0.07 0.60 -0.26 -0.55 8.40 8.12 1a87A1 ALA 195 HA -0.10 0.01 0.43 -0.75 4.34 3.93 1a87A1 ALA 195 HB3 -0.32 -0.00 0.01 -0.04 1.41 1.06 1a87A1 LEU 196 H 0.01 0.59 0.04 -0.55 8.37 8.46 1a87A1 LEU 196 HA 0.04 -0.04 0.34 -0.75 4.35 3.93 1a87A1 LEU 196 HB2 0.06 0.07 0.17 -0.04 1.64 1.90 1a87A1 LEU 196 HB3 0.07 0.18 0.03 -0.04 1.64 1.88 1a87A1 LEU 196 HG 0.06 0.02 0.09 -0.04 1.64 1.77 1a87A1 LEU 196 HD13 0.25 -0.05 0.00 -0.04 0.93 1.10 1a87A1 LEU 196 HD23 0.01 -0.01 0.05 -0.04 0.89 0.91 1a87A1 LEU 197 H 0.04 0.47 -0.31 -0.55 8.37 8.04 1a87A1 LEU 197 HA 0.04 0.03 0.46 -0.75 4.35 4.13 1a87A1 LEU 197 HB2 0.04 0.21 0.18 -0.04 1.64 2.03 1a87A1 LEU 197 HB3 0.05 -0.04 0.01 -0.04 1.64 1.62 1a87A1 LEU 197 HG 0.03 0.05 0.08 -0.04 1.64 1.76 1a87A1 LEU 197 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1a87A1 LEU 197 HD23 0.03 -0.02 0.02 -0.04 0.89 0.87 1a87A1 LYS 198 H 0.10 0.44 0.02 -0.55 8.42 8.42 1a87A1 LYS 198 HA 0.07 -0.02 0.42 -0.75 4.32 4.03 1a87A1 LYS 198 HB2 0.15 0.05 0.19 -0.04 1.87 2.21 1a87A1 LYS 198 HB3 0.31 0.06 0.12 -0.04 1.79 2.23 1a87A1 LYS 198 HG2 0.08 0.04 0.03 -0.04 1.46 1.57 1a87A1 LYS 198 HG3 0.04 -0.08 0.04 -0.04 1.46 1.42 1a87A1 LYS 198 HD2 0.06 -0.05 0.09 -0.04 1.69 1.75 1a87A1 LYS 198 HD3 0.07 0.13 0.10 -0.04 1.68 1.94 1a87A1 LYS 198 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 1a87A1 LYS 198 HE3 0.04 -0.07 0.05 -0.04 2.99 2.96 1a87A1 ALA 199 H 0.14 0.71 -0.27 -0.55 8.40 8.44 1a87A1 ALA 199 HA 0.04 -0.00 0.40 -0.75 4.34 4.03 1a87A1 ALA 199 HB3 0.11 -0.00 0.05 -0.04 1.41 1.53 1a87A1 SER 200 H 0.04 0.76 -0.06 -0.55 8.46 8.65 1a87A1 SER 200 HA -0.00 -0.06 0.46 -0.75 4.49 4.14 1a87A1 SER 200 HB2 0.00 0.30 0.23 -0.04 3.95 4.44 1a87A1 SER 200 HB3 0.02 0.17 0.21 -0.04 3.93 4.29 1a87A1 GLU 201 H 0.02 0.56 -0.23 -0.55 8.60 8.41 1a87A1 GLU 201 HA 0.01 -0.03 0.39 -0.75 4.29 3.91 1a87A1 GLU 201 HB2 0.02 0.17 0.18 -0.04 2.09 2.42 1a87A1 GLU 201 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 1a87A1 GLU 201 HG2 0.02 -0.07 0.00 -0.04 2.34 2.25 1a87A1 GLU 201 HG3 0.03 0.28 -0.01 -0.04 2.34 2.60 1a87A1 LEU 202 H -0.01 0.57 -0.01 -0.55 8.37 8.38 1a87A1 LEU 202 HA -0.01 -0.02 0.38 -0.75 4.35 3.94 1a87A1 LEU 202 HB2 -0.09 0.11 0.10 -0.04 1.64 1.71 1a87A1 LEU 202 HB3 -0.15 -0.01 -0.01 -0.04 1.64 1.41 1a87A1 LEU 202 HG -0.04 0.28 0.12 -0.04 1.64 1.96 1a87A1 LEU 202 HD13 -0.30 -0.01 -0.04 -0.04 0.93 0.54 1a87A1 LEU 202 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1a87A1 VAL 203 H -0.03 0.67 -0.19 -0.55 8.24 8.13 1a87A1 VAL 203 HA -0.03 0.02 0.38 -0.75 4.13 3.74 1a87A1 VAL 203 HB -0.03 0.08 0.10 -0.04 2.12 2.23 1a87A1 VAL 203 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1a87A1 VAL 203 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.82 1a87A1 SER 204 H -0.01 0.67 -0.15 -0.55 8.46 8.42 1a87A1 SER 204 HA -0.02 -0.04 0.34 -0.75 4.49 4.02 1a87A1 SER 204 HB2 -0.01 0.02 0.13 -0.04 3.95 4.04 1a87A1 SER 204 HB3 0.00 0.14 0.23 -0.04 3.93 4.26 1a87A1 GLY 205 H 0.01 0.79 -0.04 -0.55 8.43 8.64 1a87A1 GLY 205 HA2 0.02 -0.05 0.39 -0.51 4.01 3.85 1a87A1 GLY 205 HA3 0.02 0.07 0.29 -0.51 4.01 3.89 1a87A1 MET 206 H 0.01 0.66 -0.20 -0.55 8.47 8.39 1a87A1 MET 206 HA 0.04 -0.03 0.43 -0.75 4.52 4.21 1a87A1 MET 206 HB2 0.00 0.11 0.13 -0.04 2.15 2.35 1a87A1 MET 206 HB3 0.02 0.16 0.15 -0.04 2.03 2.32 1a87A1 MET 206 HG2 0.08 -0.12 -0.05 -0.04 2.63 2.50 1a87A1 MET 206 HG3 0.02 0.04 0.06 -0.04 2.56 2.64 1a87A1 MET 206 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 1a87A1 GLY 207 H 0.03 0.49 -0.41 -0.55 8.43 8.00 1a87A1 GLY 207 HA2 0.14 -0.07 0.28 -0.51 4.01 3.85 1a87A1 GLY 207 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 1a87A1 ASP 208 H 0.04 0.47 0.04 -0.55 8.40 8.40 1a87A1 ASP 208 HA 0.04 -0.05 0.34 -0.75 4.63 4.21 1a87A1 ASP 208 HB2 0.03 0.09 0.14 -0.04 2.71 2.94 1a87A1 ASP 208 HB3 0.02 -0.06 0.03 -0.04 2.70 2.66 1a87A1 LYS 209 H 0.06 0.75 -0.16 -0.55 8.42 8.52 1a87A1 LYS 209 HA 0.08 -0.01 0.44 -0.75 4.32 4.07 1a87A1 LYS 209 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 1a87A1 LYS 209 HB3 0.06 0.10 0.18 -0.04 1.79 2.10 1a87A1 LYS 209 HG2 0.10 -0.00 -0.20 -0.04 1.46 1.32 1a87A1 LYS 209 HG3 0.17 -0.07 -0.05 -0.04 1.46 1.47 1a87A1 LYS 209 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 1a87A1 LYS 209 HD3 0.03 0.05 -0.01 -0.04 1.68 1.71 1a87A1 LYS 209 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 1a87A1 LYS 209 HE3 0.14 -0.04 -0.05 -0.04 2.99 3.00 1a87A1 LEU 210 H 0.09 0.65 0.14 -0.55 8.37 8.71 1a87A1 LEU 210 HA 0.12 -0.02 0.40 -0.75 4.35 4.10 1a87A1 LEU 210 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 1a87A1 LEU 210 HB3 -0.22 -0.09 0.05 -0.04 1.64 1.33 1a87A1 LEU 210 HG 0.03 0.21 0.12 -0.04 1.64 1.96 1a87A1 LEU 210 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 1a87A1 LEU 210 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.71 1a87A1 GLY 211 H 0.15 0.74 -0.35 -0.55 8.43 8.43 1a87A1 GLY 211 HA2 0.16 -0.07 0.42 -0.51 4.01 4.01 1a87A1 GLY 211 HA3 0.13 0.08 0.27 -0.51 4.01 3.98 1a87A1 GLU 212 H 0.08 0.61 -0.24 -0.55 8.60 8.49 1a87A1 GLU 212 HA -0.04 -0.02 0.42 -0.75 4.29 3.90 1a87A1 GLU 212 HB2 -0.11 0.20 0.18 -0.04 2.09 2.31 1a87A1 GLU 212 HB3 -0.26 -0.08 0.05 -0.04 1.99 1.66 1a87A1 GLU 212 HG2 -0.05 -0.07 0.06 -0.04 2.34 2.24 1a87A1 GLU 212 HG3 -0.02 0.18 0.10 -0.04 2.34 2.56 1a87A1 TYR 213 H 0.27 0.32 -0.26 -0.55 8.29 8.07 1a87A1 TYR 213 HA -0.02 0.14 0.90 -0.75 4.56 4.83 1a87A1 TYR 213 HB2 -0.06 0.04 0.08 -0.04 3.06 3.08 1a87A1 TYR 213 HB3 -0.04 -0.09 0.07 -0.04 2.98 2.88 1a87A1 TYR 213 HD2 -0.03 0.04 0.05 -0.04 7.15 7.17 1a87A1 TYR 213 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.73 1a87A1 LEU 214 H 0.09 0.85 0.26 -0.55 8.37 9.02 1a87A1 LEU 214 HA -0.01 0.11 0.60 -0.75 4.35 4.30 1a87A1 LEU 214 HB2 -0.19 0.09 -0.05 -0.04 1.64 1.45 1a87A1 LEU 214 HB3 -0.12 -0.10 -0.04 -0.04 1.64 1.34 1a87A1 LEU 214 HG -0.22 -0.01 0.05 -0.04 1.64 1.42 1a87A1 LEU 214 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1a87A1 LEU 214 HD23 -0.52 -0.02 -0.23 -0.04 0.89 0.08 1a87A1 GLY 215 H 0.06 0.62 0.06 -0.55 8.43 8.62 1a87A1 GLY 215 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 1a87A1 GLY 215 HA3 0.05 0.21 0.96 -0.51 4.01 4.72 1a87A1 VAL 216 H 0.03 0.20 0.15 -0.55 8.24 8.07 1a87A1 VAL 216 HA 0.04 0.13 0.46 -0.75 4.13 4.00 1a87A1 VAL 216 HB 0.02 0.05 0.11 -0.04 2.12 2.26 1a87A1 VAL 216 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 1a87A1 VAL 216 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1a87A1 LYS 217 H 0.04 0.14 -0.10 -0.55 8.42 7.93 1a87A1 LYS 217 HA 0.00 0.06 0.36 -0.75 4.32 3.98 1a87A1 LYS 217 HB2 0.04 0.06 0.03 -0.04 1.87 1.96 1a87A1 LYS 217 HB3 0.02 0.05 -0.01 -0.04 1.79 1.81 1a87A1 LYS 217 HG2 0.01 0.02 0.03 -0.04 1.46 1.47 1a87A1 LYS 217 HG3 0.02 -0.09 0.06 -0.04 1.46 1.40 1a87A1 LYS 217 HD2 0.01 0.00 0.03 -0.04 1.69 1.70 1a87A1 LYS 217 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 1a87A1 LYS 217 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1a87A1 LYS 217 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1a87A1 TYR 218 H 0.15 0.16 -0.47 -0.55 8.29 7.57 1a87A1 TYR 218 HA -0.01 0.04 0.23 -0.75 4.56 4.07 1a87A1 TYR 218 HB2 -0.00 0.07 -0.08 -0.04 3.06 3.00 1a87A1 TYR 218 HB3 0.00 0.11 -0.03 -0.04 2.98 3.02 1a87A1 TYR 218 HD2 -0.01 0.03 -0.18 -0.04 7.15 6.95 1a87A1 TYR 218 HE2 -0.03 0.06 -0.28 -0.04 6.85 6.56 1a87A1 LYS 219 H 0.16 0.44 -0.08 -0.55 8.42 8.39 1a87A1 LYS 219 HA -0.00 -0.01 0.29 -0.75 4.32 3.85 1a87A1 LYS 219 HB2 0.09 0.05 0.03 -0.04 1.87 2.00 1a87A1 LYS 219 HB3 0.05 0.03 0.14 -0.04 1.79 1.96 1a87A1 LYS 219 HG2 -0.01 -0.02 -0.40 -0.04 1.46 1.00 1a87A1 LYS 219 HG3 0.03 -0.03 -0.18 -0.04 1.46 1.23 1a87A1 LYS 219 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 1a87A1 LYS 219 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.51 1a87A1 LYS 219 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1a87A1 LYS 219 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 1a87A1 ASN 220 H -0.03 0.65 -0.38 -0.55 8.53 8.23 1a87A1 ASN 220 HA -0.04 0.01 0.42 -0.75 4.76 4.39 1a87A1 ASN 220 HB2 -0.03 0.11 0.14 -0.04 2.88 3.06 1a87A1 ASN 220 HB3 -0.03 -0.07 -0.01 -0.04 2.79 2.63 1a87A1 ASN 220 HD21 -0.00 -0.07 -0.13 -0.04 7.03 6.79 1a87A1 ASN 220 HD22 -0.01 -0.04 -0.15 -0.04 7.74 7.50 1a87A1 VAL 221 H -0.14 0.57 0.01 -0.55 8.24 8.13 1a87A1 VAL 221 HA -0.09 -0.01 0.44 -0.75 4.13 3.71 1a87A1 VAL 221 HB -0.25 0.09 0.06 -0.04 2.12 1.98 1a87A1 VAL 221 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.66 1a87A1 VAL 221 HG23 -0.08 0.08 0.00 -0.04 0.95 0.91 1a87A1 ALA 222 H -0.38 0.62 -0.08 -0.55 8.40 8.02 1a87A1 ALA 222 HA -0.21 -0.00 0.38 -0.75 4.34 3.75 1a87A1 ALA 222 HB3 -0.32 0.05 0.04 -0.04 1.41 1.15 1a87A1 LYS 223 H -0.11 0.46 -0.40 -0.55 8.42 7.82 1a87A1 LYS 223 HA -0.04 0.00 0.34 -0.75 4.32 3.87 1a87A1 LYS 223 HB2 -0.04 0.17 0.17 -0.04 1.87 2.13 1a87A1 LYS 223 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.71 1a87A1 LYS 223 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.38 1a87A1 LYS 223 HG3 -0.04 0.39 0.12 -0.04 1.46 1.89 1a87A1 LYS 223 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1a87A1 LYS 223 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1a87A1 LYS 223 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 1a87A1 LYS 223 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1a87A1 GLU 224 H -0.07 0.40 -0.11 -0.55 8.60 8.29 1a87A1 GLU 224 HA -0.03 0.02 0.47 -0.75 4.29 4.00 1a87A1 GLU 224 HB2 -0.04 -0.04 0.01 -0.04 2.09 1.97 1a87A1 GLU 224 HB3 -0.03 -0.05 0.10 -0.04 1.99 1.97 1a87A1 GLU 224 HG2 -0.05 0.24 0.21 -0.04 2.34 2.70 1a87A1 GLU 224 HG3 -0.07 0.19 0.33 -0.04 2.34 2.75 1a87A1 VAL 225 H -0.07 0.68 -0.06 -0.55 8.24 8.24 1a87A1 VAL 225 HA -0.04 -0.07 0.36 -0.75 4.13 3.62 1a87A1 VAL 225 HB -0.08 0.20 0.16 -0.04 2.12 2.35 1a87A1 VAL 225 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1a87A1 VAL 225 HG23 -0.08 0.02 0.01 -0.04 0.95 0.85 1a87A1 ALA 226 H -0.05 0.62 -0.27 -0.55 8.40 8.16 1a87A1 ALA 226 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 1a87A1 ALA 226 HB3 -0.02 0.08 0.08 -0.04 1.41 1.50 1a87A1 ASN 227 H -0.02 0.47 -0.22 -0.55 8.53 8.21 1a87A1 ASN 227 HA -0.00 0.00 0.45 -0.75 4.76 4.46 1a87A1 ASN 227 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 1a87A1 ASN 227 HB3 -0.01 0.12 0.24 -0.04 2.79 3.10 1a87A1 ASN 227 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 1a87A1 ASN 227 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 1a87A1 ASP 228 H -0.01 0.67 -0.03 -0.55 8.40 8.48 1a87A1 ASP 228 HA 0.01 -0.01 0.33 -0.75 4.63 4.21 1a87A1 ASP 228 HB2 -0.01 0.19 0.14 -0.04 2.71 2.99 1a87A1 ASP 228 HB3 0.02 -0.08 -0.03 -0.04 2.70 2.57 1a87A1 ILE 229 H -0.01 0.51 -0.34 -0.55 8.25 7.86 1a87A1 ILE 229 HA -0.05 -0.04 0.32 -0.75 4.18 3.65 1a87A1 ILE 229 HB -0.02 0.23 0.17 -0.04 1.89 2.24 1a87A1 ILE 229 HG12 -0.08 -0.08 -0.06 -0.04 1.49 1.23 1a87A1 ILE 229 HG13 -0.05 -0.01 -0.02 -0.04 1.21 1.09 1a87A1 ILE 229 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1a87A1 ILE 229 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 1a87A1 LYS 230 H 0.01 0.49 -0.09 -0.55 8.42 8.28 1a87A1 LYS 230 HA 0.03 -0.02 0.28 -0.75 4.32 3.87 1a87A1 LYS 230 HB2 0.02 0.03 0.16 -0.04 1.87 2.03 1a87A1 LYS 230 HB3 0.01 0.12 0.16 -0.04 1.79 2.04 1a87A1 LYS 230 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 1a87A1 LYS 230 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 1a87A1 LYS 230 HD2 0.02 0.03 -0.11 -0.04 1.69 1.59 1a87A1 LYS 230 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.56 1a87A1 LYS 230 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1a87A1 LYS 230 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1a87A1 ASN 231 H 0.02 0.47 -0.39 -0.55 8.53 8.08 1a87A1 ASN 231 HA 0.02 0.21 1.00 -0.75 4.76 5.23 1a87A1 ASN 231 HB2 -0.01 0.04 0.06 -0.04 2.88 2.93 1a87A1 ASN 231 HB3 -0.03 -0.10 0.17 -0.04 2.79 2.79 1a87A1 ASN 231 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.90 1a87A1 ASN 231 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1a87A1 PHE 232 H 0.14 0.44 -0.30 -0.55 8.34 8.06 1a87A1 PHE 232 HA -0.31 0.05 0.78 -0.75 4.62 4.38 1a87A1 PHE 232 HB2 -0.07 0.03 -0.00 -0.04 3.15 3.07 1a87A1 PHE 232 HB3 -0.04 0.18 0.15 -0.04 3.06 3.31 1a87A1 PHE 232 HD2 -0.01 0.01 -0.18 -0.04 7.28 7.06 1a87A1 PHE 232 HE2 0.02 -0.06 -0.28 -0.04 7.38 7.03 1a87A1 PHE 232 HZ 0.02 -0.09 -0.11 -0.04 7.32 7.10 1a87A1 HIS 233 H -0.73 0.20 0.19 -0.55 8.41 7.53 1a87A1 HIS 233 HA -0.23 0.17 0.83 -0.75 4.63 4.65 1a87A1 HIS 233 HB2 -0.24 -0.06 0.07 -0.04 3.26 2.99 1a87A1 HIS 233 HB3 -0.16 -0.02 0.12 -0.04 3.20 3.09 1a87A1 HIS 233 HD2 -0.05 0.06 -0.21 -0.04 6.97 6.73 1a87A1 HIS 233 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1a87A1 GLY 234 H -0.13 0.20 0.12 -0.55 8.43 8.08 1a87A1 GLY 234 HA2 -0.25 0.10 0.38 -0.51 4.01 3.73 1a87A1 GLY 234 HA3 -0.04 -0.02 0.37 -0.51 4.01 3.80 1a87A1 ARG 235 H -0.15 0.07 -0.48 -0.55 8.46 7.35 1a87A1 ARG 235 HA -0.04 0.16 0.59 -0.75 4.34 4.29 1a87A1 ARG 235 HB2 -0.04 0.05 0.14 -0.04 1.90 2.01 1a87A1 ARG 235 HB3 -0.04 0.02 0.10 -0.04 1.80 1.83 1a87A1 ARG 235 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.55 1a87A1 ARG 235 HG3 -0.07 0.05 0.02 -0.04 1.67 1.63 1a87A1 ARG 235 HD2 -0.05 0.05 -0.03 -0.04 3.22 3.15 1a87A1 ARG 235 HD3 -0.08 -0.24 0.01 -0.04 3.22 2.88 1a87A1 ASN 236 H -0.22 0.15 -0.61 -0.55 8.53 7.30 1a87A1 ASN 236 HA 0.01 0.21 0.83 -0.75 4.76 5.05 1a87A1 ASN 236 HB2 0.01 0.06 0.17 -0.04 2.88 3.08 1a87A1 ASN 236 HB3 0.00 0.00 0.08 -0.04 2.79 2.83 1a87A1 ASN 236 HD21 0.07 -0.04 -0.07 -0.04 7.03 6.95 1a87A1 ASN 236 HD22 -0.00 0.07 -0.16 -0.04 7.74 7.60 1a87A1 ILE 237 H 0.08 0.15 -0.03 -0.55 8.25 7.90 1a87A1 ILE 237 HA 0.41 0.22 0.63 -0.75 4.18 4.68 1a87A1 ILE 237 HB 0.49 -0.09 0.11 -0.04 1.89 2.36 1a87A1 ILE 237 HG12 0.05 -0.09 -0.01 -0.04 1.49 1.41 1a87A1 ILE 237 HG13 0.17 0.23 -0.12 -0.04 1.21 1.45 1a87A1 ILE 237 HG23 0.10 0.03 0.12 -0.04 0.93 1.14 1a87A1 ILE 237 HD13 -0.05 0.01 0.01 -0.04 0.88 0.80 1a87A1 ARG 238 H 0.27 0.55 0.35 -0.55 8.46 9.08 1a87A1 ARG 238 HA 0.12 0.10 0.72 -0.75 4.34 4.52 1a87A1 ARG 238 HB2 0.10 0.03 0.08 -0.04 1.90 2.08 1a87A1 ARG 238 HB3 0.07 -0.19 0.12 -0.04 1.80 1.76 1a87A1 ARG 238 HG2 0.14 0.12 0.01 -0.04 1.67 1.89 1a87A1 ARG 238 HG3 0.16 0.30 -0.16 -0.04 1.67 1.92 1a87A1 ARG 238 HD2 0.06 -0.10 -0.04 -0.04 3.22 3.09 1a87A1 ARG 238 HD3 0.07 0.06 -0.30 -0.04 3.22 3.01 1a87A1 SER 239 H 0.08 0.09 0.17 -0.55 8.46 8.25 1a87A1 SER 239 HA 0.13 0.18 0.53 -0.75 4.49 4.57 1a87A1 SER 239 HB2 0.08 0.08 0.13 -0.04 3.95 4.21 1a87A1 SER 239 HB3 0.06 0.11 0.16 -0.04 3.93 4.23 1a87A1 TYR 240 H 0.22 0.20 0.15 -0.55 8.29 8.31 1a87A1 TYR 240 HA 0.05 0.15 0.35 -0.75 4.56 4.35 1a87A1 TYR 240 HB2 0.04 0.10 0.07 -0.04 3.06 3.22 1a87A1 TYR 240 HB3 0.02 -0.04 0.15 -0.04 2.98 3.07 1a87A1 TYR 240 HD2 0.00 -0.02 -0.19 -0.04 7.15 6.90 1a87A1 TYR 240 HE2 -0.01 0.16 0.01 -0.04 6.85 6.96 1a87A1 ASN 241 H 0.22 0.12 -0.06 -0.55 8.53 8.26 1a87A1 ASN 241 HA -0.08 0.08 0.35 -0.75 4.76 4.36 1a87A1 ASN 241 HB2 0.07 0.01 0.05 -0.04 2.88 2.96 1a87A1 ASN 241 HB3 0.04 0.06 0.05 -0.04 2.79 2.91 1a87A1 ASN 241 HD21 0.12 0.04 0.01 -0.04 7.03 7.16 1a87A1 ASN 241 HD22 0.10 0.01 0.03 -0.04 7.74 7.84 1a87A1 GLU 242 H 0.02 -0.06 -0.53 -0.55 8.60 7.48 1a87A1 GLU 242 HA -0.02 0.04 0.31 -0.75 4.29 3.87 1a87A1 GLU 242 HB2 0.03 -0.10 0.16 -0.04 2.09 2.14 1a87A1 GLU 242 HB3 0.00 0.13 -0.03 -0.04 1.99 2.06 1a87A1 GLU 242 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1a87A1 GLU 242 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 1a87A1 ALA 243 H -0.11 0.74 -0.07 -0.55 8.40 8.41 1a87A1 ALA 243 HA -0.19 0.19 0.43 -0.75 4.34 4.01 1a87A1 ALA 243 HB3 -0.51 -0.01 -0.08 -0.04 1.41 0.77 1a87A1 MET 244 H -0.35 0.75 -0.03 -0.55 8.47 8.29 1a87A1 MET 244 HA -0.24 -0.04 0.32 -0.75 4.52 3.81 1a87A1 MET 244 HB2 -0.73 0.09 0.06 -0.04 2.15 1.53 1a87A1 MET 244 HB3 -0.27 0.05 0.06 -0.04 2.03 1.83 1a87A1 MET 244 HG2 -0.25 -0.04 -0.02 -0.04 2.63 2.28 1a87A1 MET 244 HG3 -0.13 0.03 -0.03 -0.04 2.56 2.38 1a87A1 MET 244 HE3 -0.63 0.02 -0.04 -0.04 2.10 1.41 1a87A1 ALA 245 H -0.12 0.48 -0.39 -0.55 8.40 7.82 1a87A1 ALA 245 HA -0.06 -0.03 0.30 -0.75 4.34 3.81 1a87A1 ALA 245 HB3 -0.05 0.05 0.10 -0.04 1.41 1.47 1a87A1 SER 246 H -0.09 0.42 -0.01 -0.55 8.46 8.23 1a87A1 SER 246 HA -0.05 -0.03 0.46 -0.75 4.49 4.11 1a87A1 SER 246 HB2 -0.10 0.07 0.12 -0.04 3.95 4.00 1a87A1 SER 246 HB3 -0.06 -0.07 0.08 -0.04 3.93 3.84 1a87A1 LEU 247 H -0.12 0.59 -0.16 -0.55 8.37 8.13 1a87A1 LEU 247 HA -0.11 -0.01 0.32 -0.75 4.35 3.79 1a87A1 LEU 247 HB2 -0.14 0.01 0.00 -0.04 1.64 1.47 1a87A1 LEU 247 HB3 -0.08 0.10 0.07 -0.04 1.64 1.68 1a87A1 LEU 247 HG -0.09 -0.00 -0.13 -0.04 1.64 1.38 1a87A1 LEU 247 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.64 1a87A1 LEU 247 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1a87A1 ASN 248 H -0.06 0.53 -0.23 -0.55 8.53 8.23 1a87A1 ASN 248 HA -0.00 -0.03 0.31 -0.75 4.76 4.28 1a87A1 ASN 248 HB2 -0.03 0.28 0.18 -0.04 2.88 3.27 1a87A1 ASN 248 HB3 -0.01 -0.06 -0.01 -0.04 2.79 2.66 1a87A1 ASN 248 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 1a87A1 ASN 248 HD22 0.02 -0.02 0.01 -0.04 7.74 7.72 1a87A1 LYS 249 H -0.04 0.41 -0.17 -0.55 8.42 8.06 1a87A1 LYS 249 HA -0.02 -0.02 0.35 -0.75 4.32 3.89 1a87A1 LYS 249 HB2 -0.04 0.12 0.12 -0.04 1.87 2.02 1a87A1 LYS 249 HB3 -0.03 -0.07 0.00 -0.04 1.79 1.66 1a87A1 LYS 249 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 1a87A1 LYS 249 HG3 -0.04 0.14 0.15 -0.04 1.46 1.68 1a87A1 LYS 249 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1a87A1 LYS 249 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 1a87A1 LYS 249 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1a87A1 LYS 249 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1a87A1 VAL 250 H -0.05 0.35 -0.15 -0.55 8.24 7.83 1a87A1 VAL 250 HA -0.04 -0.01 0.44 -0.75 4.13 3.77 1a87A1 VAL 250 HB -0.10 0.18 0.21 -0.04 2.12 2.37 1a87A1 VAL 250 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 1a87A1 VAL 250 HG23 -0.08 -0.02 0.01 -0.04 0.95 0.81 1a87A1 LEU 251 H -0.04 0.56 0.02 -0.55 8.37 8.37 1a87A1 LEU 251 HA 0.02 0.01 0.35 -0.75 4.35 3.98 1a87A1 LEU 251 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 1a87A1 LEU 251 HB3 0.06 -0.01 -0.09 -0.04 1.64 1.55 1a87A1 LEU 251 HG 0.20 0.01 0.00 -0.04 1.64 1.80 1a87A1 LEU 251 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1a87A1 LEU 251 HD23 0.14 -0.02 -0.14 -0.04 0.89 0.83 1a87A1 ALA 252 H -0.00 0.97 -0.18 -0.55 8.40 8.65 1a87A1 ALA 252 HA 0.02 0.01 0.50 -0.75 4.34 4.11 1a87A1 ALA 252 HB3 0.00 -0.06 0.05 -0.04 1.41 1.36 1a87A1 ASN 253 H -0.00 0.54 -0.50 -0.55 8.53 8.02 1a87A1 ASN 253 HA -0.00 0.01 0.59 -0.75 4.76 4.60 1a87A1 ASN 253 HB2 -0.01 0.11 0.26 -0.04 2.88 3.20 1a87A1 ASN 253 HB3 -0.00 0.06 0.28 -0.04 2.79 3.08 1a87A1 ASN 253 HD21 -0.00 0.02 0.07 -0.04 7.03 7.08 1a87A1 ASN 253 HD22 -0.01 -0.01 0.10 -0.04 7.74 7.78 1a87A1 PRO 254 HA 0.01 0.10 0.26 -0.51 4.44 4.30 1a87A1 PRO 254 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.20 1a87A1 PRO 254 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1a87A1 PRO 254 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 1a87A1 PRO 254 HG3 0.00 0.04 0.13 -0.04 2.03 2.16 1a87A1 PRO 254 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 1a87A1 PRO 254 HD3 0.00 0.33 0.38 -0.04 3.65 4.32 1a87A1 LYS 255 H 0.01 0.07 -0.22 -0.55 8.42 7.73 1a87A1 LYS 255 HA 0.01 0.03 0.47 -0.75 4.32 4.08 1a87A1 LYS 255 HB2 0.01 0.06 -0.13 -0.04 1.87 1.76 1a87A1 LYS 255 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 1a87A1 LYS 255 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 1a87A1 LYS 255 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.36 1a87A1 LYS 255 HD2 0.01 -0.13 0.01 -0.04 1.69 1.53 1a87A1 LYS 255 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1a87A1 LYS 255 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1a87A1 LYS 255 HE3 0.01 0.07 0.03 -0.04 2.99 3.06 1a87A1 MET 256 H 0.01 0.38 -0.31 -0.55 8.47 8.00 1a87A1 MET 256 HA 0.02 -0.05 0.43 -0.75 4.52 4.16 1a87A1 MET 256 HB2 0.01 0.30 0.25 -0.04 2.15 2.67 1a87A1 MET 256 HB3 0.02 -0.03 0.19 -0.04 2.03 2.17 1a87A1 MET 256 HG2 -0.00 -0.12 0.01 -0.04 2.63 2.48 1a87A1 MET 256 HG3 -0.02 0.01 -0.04 -0.04 2.56 2.48 1a87A1 MET 256 HE3 0.04 0.00 -0.16 -0.04 2.10 1.94 1a87A1 LYS 257 H 0.03 0.53 0.38 -0.55 8.42 8.79 1a87A1 LYS 257 HA 0.04 0.19 0.75 -0.75 4.32 4.55 1a87A1 LYS 257 HB2 0.03 -0.07 0.04 -0.04 1.87 1.83 1a87A1 LYS 257 HB3 0.02 0.18 -0.01 -0.04 1.79 1.94 1a87A1 LYS 257 HG2 0.03 -0.17 -0.48 -0.04 1.46 0.80 1a87A1 LYS 257 HG3 0.02 -0.06 -0.05 -0.04 1.46 1.32 1a87A1 LYS 257 HD2 0.01 0.02 0.02 -0.04 1.69 1.71 1a87A1 LYS 257 HD3 0.02 0.20 0.20 -0.04 1.68 2.06 1a87A1 LYS 257 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 1a87A1 LYS 257 HE3 0.02 -0.15 -0.08 -0.04 2.99 2.73 1a87A1 VAL 258 H 0.05 0.18 0.03 -0.55 8.24 7.96 1a87A1 VAL 258 HA 0.05 0.07 0.73 -0.75 4.13 4.23 1a87A1 VAL 258 HB 0.13 0.06 0.01 -0.04 2.12 2.28 1a87A1 VAL 258 HG13 0.11 -0.04 -0.16 -0.04 0.97 0.85 1a87A1 VAL 258 HG23 0.13 0.02 -0.24 -0.04 0.95 0.83 1a87A1 ASN 259 H 0.03 0.15 0.08 -0.55 8.53 8.24 1a87A1 ASN 259 HA 0.03 0.18 0.61 -0.75 4.76 4.81 1a87A1 ASN 259 HB2 0.01 -0.03 0.09 -0.04 2.88 2.91 1a87A1 ASN 259 HB3 0.02 0.12 0.10 -0.04 2.79 2.99 1a87A1 ASN 259 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 1a87A1 ASN 259 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1a87A1 LYS 260 H 0.02 0.24 0.21 -0.55 8.42 8.34 1a87A1 LYS 260 HA 0.03 0.12 0.37 -0.75 4.32 4.09 1a87A1 LYS 260 HB2 0.01 0.01 0.05 -0.04 1.87 1.91 1a87A1 LYS 260 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 1a87A1 LYS 260 HG2 0.02 0.10 0.10 -0.04 1.46 1.63 1a87A1 LYS 260 HG3 0.02 0.01 0.24 -0.04 1.46 1.69 1a87A1 LYS 260 HD2 0.01 0.03 0.07 -0.04 1.69 1.76 1a87A1 LYS 260 HD3 0.01 0.09 0.08 -0.04 1.68 1.82 1a87A1 LYS 260 HE2 0.01 0.12 0.10 -0.04 2.99 3.18 1a87A1 LYS 260 HE3 0.02 -0.39 0.20 -0.04 2.99 2.77 1a87A1 SER 261 H 0.01 0.11 -0.15 -0.55 8.46 7.88 1a87A1 SER 261 HA 0.00 0.09 0.35 -0.75 4.49 4.18 1a87A1 SER 261 HB2 -0.00 0.05 0.00 -0.04 3.95 3.95 1a87A1 SER 261 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 1a87A1 ASP 262 H 0.00 0.27 -0.23 -0.55 8.40 7.90 1a87A1 ASP 262 HA -0.02 0.01 0.58 -0.75 4.63 4.45 1a87A1 ASP 262 HB2 0.01 0.16 0.17 -0.04 2.71 3.01 1a87A1 ASP 262 HB3 -0.01 0.04 0.00 -0.04 2.70 2.69 1a87A1 LYS 263 H 0.02 0.53 -0.09 -0.55 8.42 8.32 1a87A1 LYS 263 HA -0.00 0.02 0.31 -0.75 4.32 3.89 1a87A1 LYS 263 HB2 0.09 0.00 -0.06 -0.04 1.87 1.86 1a87A1 LYS 263 HB3 0.04 -0.09 -0.05 -0.04 1.79 1.65 1a87A1 LYS 263 HG2 0.04 -0.05 -0.13 -0.04 1.46 1.28 1a87A1 LYS 263 HG3 0.06 -0.05 -0.59 -0.04 1.46 0.84 1a87A1 LYS 263 HD2 0.07 -0.02 -0.12 -0.04 1.69 1.58 1a87A1 LYS 263 HD3 0.15 -0.04 -0.31 -0.04 1.68 1.43 1a87A1 LYS 263 HE2 0.07 -0.07 -0.05 -0.04 2.99 2.90 1a87A1 LYS 263 HE3 0.09 0.11 -0.02 -0.04 2.99 3.13 1a87A1 ASP 264 H 0.01 1.06 -0.07 -0.55 8.40 8.85 1a87A1 ASP 264 HA 0.02 0.03 0.40 -0.75 4.63 4.32 1a87A1 ASP 264 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 1a87A1 ASP 264 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 1a87A1 ALA 265 H -0.02 0.33 -0.30 -0.55 8.40 7.87 1a87A1 ALA 265 HA -0.02 0.06 0.57 -0.75 4.34 4.20 1a87A1 ALA 265 HB3 -0.04 0.05 0.23 -0.04 1.41 1.61 1a87A1 ILE 266 H -0.07 0.56 0.08 -0.55 8.25 8.26 1a87A1 ILE 266 HA -0.12 0.04 0.32 -0.75 4.18 3.66 1a87A1 ILE 266 HB -0.30 0.13 0.14 -0.04 1.89 1.82 1a87A1 ILE 266 HG12 -0.13 -0.04 0.06 -0.04 1.49 1.33 1a87A1 ILE 266 HG13 -0.11 0.27 0.09 -0.04 1.21 1.42 1a87A1 ILE 266 HG23 -0.52 -0.01 -0.09 -0.04 0.93 0.27 1a87A1 ILE 266 HD13 -0.14 -0.02 -0.02 -0.04 0.88 0.65 1a87A1 VAL 267 H -0.02 0.48 -0.34 -0.55 8.24 7.81 1a87A1 VAL 267 HA 0.25 0.02 0.43 -0.75 4.13 4.08 1a87A1 VAL 267 HB 0.06 0.07 0.12 -0.04 2.12 2.33 1a87A1 VAL 267 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.86 1a87A1 VAL 267 HG23 0.13 0.01 0.03 -0.04 0.95 1.08 1a87A1 ASN 268 H 0.03 0.53 -0.12 -0.55 8.53 8.43 1a87A1 ASN 268 HA 0.06 -0.07 0.40 -0.75 4.76 4.39 1a87A1 ASN 268 HB2 0.02 -0.08 0.16 -0.04 2.88 2.94 1a87A1 ASN 268 HB3 0.01 0.12 0.32 -0.04 2.79 3.19 1a87A1 ASN 268 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1a87A1 ASN 268 HD22 0.03 -0.04 0.08 -0.04 7.74 7.76 1a87A1 ALA 269 H -0.01 0.63 -0.31 -0.55 8.40 8.16 1a87A1 ALA 269 HA -0.06 -0.00 0.33 -0.75 4.34 3.86 1a87A1 ALA 269 HB3 -0.18 0.06 0.06 -0.04 1.41 1.30 1a87A1 TRP 270 H 0.12 0.49 -0.02 -0.55 7.97 8.01 1a87A1 TRP 270 HA 0.07 -0.01 0.39 -0.75 4.62 4.32 1a87A1 TRP 270 HB2 0.08 0.14 0.23 -0.04 3.23 3.64 1a87A1 TRP 270 HB3 0.10 -0.07 -0.02 -0.04 3.23 3.21 1a87A1 TRP 270 HD1 0.11 0.05 -0.10 -0.04 7.22 7.24 1a87A1 TRP 270 HE1 0.42 -0.04 -0.05 -0.04 10.20 10.49 1a87A1 TRP 270 HE3 0.11 -0.03 0.05 -0.04 7.59 7.68 1a87A1 TRP 270 HZ2 0.19 -0.02 -0.03 -0.04 7.44 7.54 1a87A1 TRP 270 HZ3 0.13 -0.06 -0.12 -0.04 7.13 7.04 1a87A1 TRP 270 HH2 0.14 -0.02 -0.18 -0.04 7.19 7.09 1a87A1 LYS 271 H 0.22 0.54 -0.14 -0.55 8.42 8.49 1a87A1 LYS 271 HA 0.17 -0.02 0.43 -0.75 4.32 4.14 1a87A1 LYS 271 HB2 0.08 0.04 -0.01 -0.04 1.87 1.93 1a87A1 LYS 271 HB3 0.09 -0.10 0.09 -0.04 1.79 1.83 1a87A1 LYS 271 HG2 0.16 -0.06 0.05 -0.04 1.46 1.56 1a87A1 LYS 271 HG3 0.11 0.19 0.10 -0.04 1.46 1.82 1a87A1 LYS 271 HD2 0.08 -0.05 -0.14 -0.04 1.69 1.53 1a87A1 LYS 271 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.64 1a87A1 LYS 271 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 1a87A1 LYS 271 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.01 1a87A1 GLN 272 H 0.07 0.50 -0.31 -0.55 8.47 8.18 1a87A1 GLN 272 HA 0.03 -0.08 0.37 -0.75 4.36 3.93 1a87A1 GLN 272 HB2 -0.00 0.24 0.26 -0.04 2.15 2.61 1a87A1 GLN 272 HB3 -0.02 -0.07 -0.02 -0.04 2.02 1.87 1a87A1 GLN 272 HG2 -0.01 -0.09 0.04 -0.04 2.40 2.30 1a87A1 GLN 272 HG3 0.01 -0.08 0.09 -0.04 2.39 2.37 1a87A1 GLN 272 HE21 -0.02 -0.05 -0.10 -0.04 6.97 6.76 1a87A1 GLN 272 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 1a87A1 VAL 273 H 0.12 0.44 -0.74 -0.55 8.24 7.50 1a87A1 VAL 273 HA 0.05 -0.01 0.53 -0.75 4.13 3.94 1a87A1 VAL 273 HB 0.26 0.29 0.16 -0.04 2.12 2.79 1a87A1 VAL 273 HG13 0.19 -0.09 -0.31 -0.04 0.97 0.72 1a87A1 VAL 273 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 1a87A1 ASN 274 H 0.05 0.18 0.14 -0.55 8.53 8.35 1a87A1 ASN 274 HA 0.06 0.23 1.01 -0.75 4.76 5.31 1a87A1 ASN 274 HB2 0.03 0.17 0.05 -0.04 2.88 3.09 1a87A1 ASN 274 HB3 0.02 0.00 0.20 -0.04 2.79 2.97 1a87A1 ASN 274 HD21 0.02 -0.03 0.03 -0.04 7.03 7.02 1a87A1 ASN 274 HD22 0.02 0.15 0.05 -0.04 7.74 7.92 1a87A1 ALA 275 H 0.08 0.31 0.08 -0.55 8.40 8.32 1a87A1 ALA 275 HA 0.10 0.10 0.31 -0.75 4.34 4.10 1a87A1 ALA 275 HB3 0.07 0.03 0.13 -0.04 1.41 1.61 1a87A1 LYS 276 H 0.04 0.13 -0.15 -0.55 8.42 7.88 1a87A1 LYS 276 HA 0.02 0.03 0.37 -0.75 4.32 3.99 1a87A1 LYS 276 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1a87A1 LYS 276 HB3 0.01 0.08 -0.02 -0.04 1.79 1.82 1a87A1 LYS 276 HG2 0.01 0.05 0.02 -0.04 1.46 1.51 1a87A1 LYS 276 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 1a87A1 LYS 276 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1a87A1 LYS 276 HD3 0.01 0.05 0.02 -0.04 1.68 1.73 1a87A1 LYS 276 HE2 0.02 -0.01 0.00 -0.04 2.99 2.95 1a87A1 LYS 276 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 1a87A1 ASP 277 H 0.01 0.11 -0.13 -0.55 8.40 7.85 1a87A1 ASP 277 HA -0.01 0.03 0.37 -0.75 4.63 4.27 1a87A1 ASP 277 HB2 -0.01 0.10 0.13 -0.04 2.71 2.89 1a87A1 ASP 277 HB3 -0.03 0.04 0.07 -0.04 2.70 2.73 1a87A1 MET 278 H 0.03 0.56 -0.18 -0.55 8.47 8.33 1a87A1 MET 278 HA -0.01 0.06 0.37 -0.75 4.52 4.18 1a87A1 MET 278 HB2 0.09 0.04 0.16 -0.04 2.15 2.40 1a87A1 MET 278 HB3 0.12 -0.03 -0.04 -0.04 2.03 2.05 1a87A1 MET 278 HG2 0.07 -0.01 -0.03 -0.04 2.63 2.61 1a87A1 MET 278 HG3 0.16 -0.02 -0.11 -0.04 2.56 2.55 1a87A1 MET 278 HE3 0.22 0.05 -0.12 -0.04 2.10 2.22 1a87A1 ALA 279 H 0.05 0.97 0.07 -0.55 8.40 8.94 1a87A1 ALA 279 HA 0.04 -0.03 0.29 -0.75 4.34 3.89 1a87A1 ALA 279 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1a87A1 ASN 280 H 0.00 0.54 -0.29 -0.55 8.53 8.23 1a87A1 ASN 280 HA -0.00 -0.00 0.43 -0.75 4.76 4.44 1a87A1 ASN 280 HB2 -0.02 0.10 0.15 -0.04 2.88 3.07 1a87A1 ASN 280 HB3 -0.02 -0.03 -0.00 -0.04 2.79 2.70 1a87A1 ASN 280 HD21 -0.00 -0.08 -0.08 -0.04 7.03 6.83 1a87A1 ASN 280 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.57 1a87A1 LYS 281 H -0.05 0.72 0.06 -0.55 8.42 8.60 1a87A1 LYS 281 HA -0.11 -0.04 0.37 -0.75 4.32 3.80 1a87A1 LYS 281 HB2 -0.16 0.11 0.21 -0.04 1.87 1.98 1a87A1 LYS 281 HB3 -0.18 0.03 0.18 -0.04 1.79 1.79 1a87A1 LYS 281 HG2 -0.84 0.01 -0.07 -0.04 1.46 0.52 1a87A1 LYS 281 HG3 -0.30 -0.05 0.04 -0.04 1.46 1.11 1a87A1 LYS 281 HD2 -0.71 0.04 -0.02 -0.04 1.69 0.96 1a87A1 LYS 281 HD3 -0.41 -0.03 -0.02 -0.04 1.68 1.18 1a87A1 LYS 281 HE2 -0.17 -0.06 -0.04 -0.04 2.99 2.69 1a87A1 LYS 281 HE3 -0.17 0.17 -0.06 -0.04 2.99 2.89 1a87A1 ILE 282 H 0.04 0.89 -0.03 -0.55 8.25 8.59 1a87A1 ILE 282 HA 0.05 0.01 0.28 -0.75 4.18 3.77 1a87A1 ILE 282 HB 0.05 0.04 0.04 -0.04 1.89 1.98 1a87A1 ILE 282 HG12 0.26 0.05 -0.05 -0.04 1.49 1.71 1a87A1 ILE 282 HG13 0.15 -0.10 -0.21 -0.04 1.21 1.01 1a87A1 ILE 282 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1a87A1 ILE 282 HD13 0.09 0.01 -0.14 -0.04 0.88 0.80 1a87A1 GLY 283 H 0.01 0.63 -0.20 -0.55 8.43 8.32 1a87A1 GLY 283 HA2 0.07 -0.03 0.30 -0.51 4.01 3.84 1a87A1 GLY 283 HA3 0.03 0.03 0.33 -0.51 4.01 3.89 1a87A1 ASN 284 H -0.01 0.61 -0.35 -0.55 8.53 8.24 1a87A1 ASN 284 HA 0.02 -0.00 0.44 -0.75 4.76 4.46 1a87A1 ASN 284 HB2 -0.02 0.13 0.11 -0.04 2.88 3.06 1a87A1 ASN 284 HB3 -0.01 -0.09 0.15 -0.04 2.79 2.80 1a87A1 ASN 284 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.86 1a87A1 ASN 284 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 1a87A1 LEU 285 H -0.03 0.55 -0.62 -0.55 8.37 7.72 1a87A1 LEU 285 HA -0.01 0.05 0.59 -0.75 4.35 4.23 1a87A1 LEU 285 HB2 -0.51 0.17 0.13 -0.04 1.64 1.38 1a87A1 LEU 285 HB3 -0.22 -0.13 0.04 -0.04 1.64 1.29 1a87A1 LEU 285 HG -0.10 0.17 0.05 -0.04 1.64 1.71 1a87A1 LEU 285 HD13 -0.40 -0.03 -0.04 -0.04 0.93 0.42 1a87A1 LEU 285 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 1a87A1 GLY 286 H 0.12 0.48 -0.06 -0.55 8.43 8.42 1a87A1 GLY 286 HA2 0.09 0.04 0.30 -0.51 4.01 3.93 1a87A1 GLY 286 HA3 0.17 0.10 0.59 -0.51 4.01 4.36 1a87A1 LYS 287 H 0.06 0.19 0.16 -0.55 8.42 8.28 1a87A1 LYS 287 HA 0.04 0.13 0.42 -0.75 4.32 4.16 1a87A1 LYS 287 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 1a87A1 LYS 287 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 1a87A1 LYS 287 HG2 0.03 0.05 0.07 -0.04 1.46 1.57 1a87A1 LYS 287 HG3 0.04 0.03 0.12 -0.04 1.46 1.61 1a87A1 LYS 287 HD2 0.05 -0.19 0.19 -0.04 1.69 1.69 1a87A1 LYS 287 HD3 0.03 0.05 0.07 -0.04 1.68 1.79 1a87A1 LYS 287 HE2 0.04 0.04 0.06 -0.04 2.99 3.08 1a87A1 LYS 287 HE3 0.05 -0.02 0.13 -0.04 2.99 3.11 1a87A1 ALA 288 H 0.03 0.08 -0.23 -0.55 8.40 7.72 1a87A1 ALA 288 HA -0.08 0.07 0.34 -0.75 4.34 3.91 1a87A1 ALA 288 HB3 -0.17 0.01 0.02 -0.04 1.41 1.23 1a87A1 PHE 289 H 0.19 0.47 -0.49 -0.55 8.34 7.95 1a87A1 PHE 289 HA -0.02 0.07 0.60 -0.75 4.62 4.52 1a87A1 PHE 289 HB2 0.01 0.21 0.04 -0.04 3.15 3.38 1a87A1 PHE 289 HB3 0.00 -0.08 -0.03 -0.04 3.06 2.91 1a87A1 PHE 289 HD2 0.01 -0.03 -0.13 -0.04 7.28 7.09 1a87A1 PHE 289 HE2 0.02 -0.00 -0.30 -0.04 7.38 7.05 1a87A1 PHE 289 HZ 0.00 0.02 -0.12 -0.04 7.32 7.19 1a87A1 LYS 290 H 0.05 0.49 -0.33 -0.55 8.42 8.08 1a87A1 LYS 290 HA 0.04 0.06 0.63 -0.75 4.32 4.29 1a87A1 LYS 290 HB2 0.01 0.20 0.29 -0.04 1.87 2.33 1a87A1 LYS 290 HB3 -0.00 -0.05 0.18 -0.04 1.79 1.88 1a87A1 LYS 290 HG2 0.02 -0.02 0.05 -0.04 1.46 1.46 1a87A1 LYS 290 HG3 0.03 -0.03 0.05 -0.04 1.46 1.46 1a87A1 LYS 290 HD2 0.09 0.09 0.01 -0.04 1.69 1.83 1a87A1 LYS 290 HD3 0.06 -0.10 0.08 -0.04 1.68 1.68 1a87A1 LYS 290 HE2 0.03 -0.09 -0.05 -0.04 2.99 2.83 1a87A1 LYS 290 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 1a87A1 VAL 291 H -0.02 0.50 0.08 -0.55 8.24 8.26 1a87A1 VAL 291 HA -0.05 0.17 0.82 -0.75 4.13 4.32 1a87A1 VAL 291 HB -0.11 -0.08 0.08 -0.04 2.12 1.96 1a87A1 VAL 291 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 1a87A1 VAL 291 HG23 -0.19 0.04 -0.18 -0.04 0.95 0.59 1a87A1 ALA 292 H -0.07 0.14 0.09 -0.55 8.40 8.02 1a87A1 ALA 292 HA -0.04 0.07 0.50 -0.75 4.34 4.12 1a87A1 ALA 292 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1a87A1 ASP 293 H -0.03 0.18 0.20 -0.55 8.40 8.20 1a87A1 ASP 293 HA -0.03 -0.01 0.38 -0.75 4.63 4.22 1a87A1 ASP 293 HB2 -0.05 0.23 -0.14 -0.04 2.71 2.70 1a87A1 ASP 293 HB3 -0.02 -0.12 0.21 -0.04 2.70 2.72 1a87A1 LEU 294 H -0.05 0.24 -0.15 -0.55 8.37 7.87 1a87A1 LEU 294 HA -0.13 0.14 0.30 -0.75 4.35 3.90 1a87A1 LEU 294 HB2 -0.03 0.13 0.14 -0.04 1.64 1.84 1a87A1 LEU 294 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.56 1a87A1 LEU 294 HG -0.03 0.11 0.09 -0.04 1.64 1.78 1a87A1 LEU 294 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1a87A1 LEU 294 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 1a87A1 ALA 295 H -0.01 0.14 -0.10 -0.55 8.40 7.88 1a87A1 ALA 295 HA 0.03 0.08 0.31 -0.75 4.34 4.01 1a87A1 ALA 295 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1a87A1 ILE 296 H -0.00 0.17 -0.46 -0.55 8.25 7.40 1a87A1 ILE 296 HA 0.04 0.05 0.51 -0.75 4.18 4.02 1a87A1 ILE 296 HB 0.01 0.18 0.13 -0.04 1.89 2.17 1a87A1 ILE 296 HG12 0.00 -0.04 0.05 -0.04 1.49 1.47 1a87A1 ILE 296 HG13 0.02 0.04 0.02 -0.04 1.21 1.25 1a87A1 ILE 296 HG23 0.05 -0.00 -0.07 -0.04 0.93 0.87 1a87A1 ILE 296 HD13 0.02 -0.05 -0.13 -0.04 0.88 0.68 1a87A1 LYS 297 H -0.03 0.54 -0.01 -0.55 8.42 8.37 1a87A1 LYS 297 HA 0.28 -0.01 0.34 -0.75 4.32 4.17 1a87A1 LYS 297 HB2 -0.25 0.09 0.11 -0.04 1.87 1.78 1a87A1 LYS 297 HB3 -0.63 -0.05 0.03 -0.04 1.79 1.11 1a87A1 LYS 297 HG2 -0.16 -0.09 0.13 -0.04 1.46 1.30 1a87A1 LYS 297 HG3 -0.29 0.04 -0.01 -0.04 1.46 1.15 1a87A1 LYS 297 HD2 -1.47 -0.04 -0.03 -0.04 1.69 0.11 1a87A1 LYS 297 HD3 -1.03 -0.07 -0.00 -0.04 1.68 0.54 1a87A1 LYS 297 HE2 -0.28 0.47 -0.07 -0.04 2.99 3.06 1a87A1 LYS 297 HE3 -0.44 -0.11 -0.05 -0.04 2.99 2.35 1a87A1 VAL 298 H 0.05 0.62 -0.14 -0.55 8.24 8.22 1a87A1 VAL 298 HA 0.21 0.06 0.33 -0.75 4.13 3.97 1a87A1 VAL 298 HB 0.09 -0.02 0.15 -0.04 2.12 2.30 1a87A1 VAL 298 HG13 0.18 -0.00 -0.10 -0.04 0.97 1.00 1a87A1 VAL 298 HG23 0.09 0.07 -0.06 -0.04 0.95 1.02 1a87A1 GLU 299 H 0.10 0.58 -0.08 -0.55 8.60 8.65 1a87A1 GLU 299 HA 0.10 -0.03 0.37 -0.75 4.29 3.98 1a87A1 GLU 299 HB2 0.07 0.04 0.23 -0.04 2.09 2.38 1a87A1 GLU 299 HB3 0.07 0.11 0.21 -0.04 1.99 2.34 1a87A1 GLU 299 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 1a87A1 GLU 299 HG3 0.06 -0.03 0.09 -0.04 2.34 2.42 1a87A1 LYS 300 H 0.12 0.75 -0.16 -0.55 8.42 8.58 1a87A1 LYS 300 HA 0.04 -0.05 0.46 -0.75 4.32 4.01 1a87A1 LYS 300 HB2 0.17 0.11 0.09 -0.04 1.87 2.20 1a87A1 LYS 300 HB3 0.05 -0.07 0.06 -0.04 1.79 1.79 1a87A1 LYS 300 HG2 0.07 -0.08 -0.01 -0.04 1.46 1.40 1a87A1 LYS 300 HG3 0.11 0.03 -0.07 -0.04 1.46 1.48 1a87A1 LYS 300 HD2 0.06 -0.00 -0.03 -0.04 1.69 1.67 1a87A1 LYS 300 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1a87A1 LYS 300 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 1a87A1 LYS 300 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 1a87A1 ILE 301 H 0.16 0.61 -0.15 -0.55 8.25 8.32 1a87A1 ILE 301 HA -0.02 -0.03 0.37 -0.75 4.18 3.74 1a87A1 ILE 301 HB 0.21 0.19 0.13 -0.04 1.89 2.38 1a87A1 ILE 301 HG12 0.42 0.35 0.07 -0.04 1.49 2.29 1a87A1 ILE 301 HG13 0.46 -0.04 -0.04 -0.04 1.21 1.55 1a87A1 ILE 301 HG23 0.13 -0.03 -0.14 -0.04 0.93 0.85 1a87A1 ILE 301 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.82 1a87A1 ARG 302 H 0.05 0.46 -0.18 -0.55 8.46 8.23 1a87A1 ARG 302 HA -0.57 0.06 0.48 -0.75 4.34 3.56 1a87A1 ARG 302 HB2 0.24 -0.01 0.05 -0.04 1.90 2.14 1a87A1 ARG 302 HB3 0.10 0.05 0.14 -0.04 1.80 2.04 1a87A1 ARG 302 HG2 0.16 -0.12 -0.23 -0.04 1.67 1.44 1a87A1 ARG 302 HG3 0.73 0.02 0.00 -0.04 1.67 2.38 1a87A1 ARG 302 HD2 0.23 -0.04 -0.16 -0.04 3.22 3.21 1a87A1 ARG 302 HD3 0.29 0.07 0.05 -0.04 3.22 3.59 1a87A1 GLU 303 H -0.02 0.68 0.08 -0.55 8.60 8.80 1a87A1 GLU 303 HA -0.04 0.04 0.40 -0.75 4.29 3.94 1a87A1 GLU 303 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1a87A1 GLU 303 HB3 0.01 0.02 0.10 -0.04 1.99 2.07 1a87A1 GLU 303 HG2 0.00 0.12 0.11 -0.04 2.34 2.53 1a87A1 GLU 303 HG3 -0.02 -0.00 0.00 -0.04 2.34 2.27 1a87A1 LYS 304 H -0.09 0.62 -0.19 -0.55 8.42 8.21 1a87A1 LYS 304 HA -0.11 -0.00 0.37 -0.75 4.32 3.83 1a87A1 LYS 304 HB2 -0.09 0.10 -0.03 -0.04 1.87 1.81 1a87A1 LYS 304 HB3 -0.08 -0.15 -0.09 -0.04 1.79 1.43 1a87A1 LYS 304 HG2 -0.06 -0.08 -0.07 -0.04 1.46 1.21 1a87A1 LYS 304 HG3 -0.05 0.32 0.12 -0.04 1.46 1.81 1a87A1 LYS 304 HD2 -0.08 0.03 -0.10 -0.04 1.69 1.50 1a87A1 LYS 304 HD3 -0.08 -0.08 -0.35 -0.04 1.68 1.13 1a87A1 LYS 304 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.81 1a87A1 LYS 304 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1a87A1 SER 305 H -0.30 0.44 -0.41 -0.55 8.46 7.64 1a87A1 SER 305 HA 0.06 -0.04 0.44 -0.75 4.49 4.19 1a87A1 SER 305 HB2 -1.06 0.50 0.36 -0.04 3.95 3.71 1a87A1 SER 305 HB3 -1.83 -0.04 0.04 -0.04 3.93 2.06 1a87A1 ILE 306 H -0.27 0.70 -0.09 -0.55 8.25 8.04 1a87A1 ILE 306 HA 0.14 -0.00 0.37 -0.75 4.18 3.94 1a87A1 ILE 306 HB -0.04 0.18 0.21 -0.04 1.89 2.20 1a87A1 ILE 306 HG12 0.15 -0.04 0.04 -0.04 1.49 1.61 1a87A1 ILE 306 HG13 0.11 -0.01 0.05 -0.04 1.21 1.31 1a87A1 ILE 306 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.68 1a87A1 ILE 306 HD13 0.11 0.00 -0.14 -0.04 0.88 0.81 1a87A1 GLU 307 H -0.11 0.63 -0.01 -0.55 8.60 8.56 1a87A1 GLU 307 HA -0.11 -0.03 0.28 -0.75 4.29 3.67 1a87A1 GLU 307 HB2 -0.10 -0.06 0.05 -0.04 2.09 1.94 1a87A1 GLU 307 HB3 -0.12 0.11 0.11 -0.04 1.99 2.04 1a87A1 GLU 307 HG2 -0.22 0.09 -0.16 -0.04 2.34 2.01 1a87A1 GLU 307 HG3 -0.24 -0.04 -0.47 -0.04 2.34 1.55 1a87A1 GLY 308 H -0.42 0.51 -0.47 -0.55 8.43 7.50 1a87A1 GLY 308 HA2 -1.18 0.20 0.36 -0.51 4.01 2.88 1a87A1 GLY 308 HA3 -2.53 0.02 0.27 -0.51 4.01 1.26 1a87A1 TYR 309 H -0.37 0.51 -0.06 -0.55 8.29 7.82 1a87A1 TYR 309 HA 0.11 -0.02 0.32 -0.75 4.56 4.21 1a87A1 TYR 309 HB2 0.09 0.16 0.20 -0.04 3.06 3.46 1a87A1 TYR 309 HB3 0.12 -0.07 0.00 -0.04 2.98 2.98 1a87A1 TYR 309 HD2 0.29 0.06 -0.03 -0.04 7.15 7.43 1a87A1 TYR 309 HE2 0.49 -0.02 -0.07 -0.04 6.85 7.21 1a87A1 ASN 310 H 0.00 0.40 -0.10 -0.55 8.53 8.29 1a87A1 ASN 310 HA 0.02 0.11 0.59 -0.75 4.76 4.73 1a87A1 ASN 310 HB2 -0.01 -0.03 0.17 -0.04 2.88 2.97 1a87A1 ASN 310 HB3 0.03 -0.06 0.05 -0.04 2.79 2.77 1a87A1 ASN 310 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 1a87A1 ASN 310 HD22 0.03 -0.05 -0.03 -0.04 7.74 7.65 1a87A1 THR 311 H -0.24 0.38 -0.43 -0.55 8.28 7.44 1a87A1 THR 311 HA -0.09 0.15 0.86 -0.75 4.39 4.55 1a87A1 THR 311 HB -0.11 -0.08 0.15 -0.04 4.32 4.24 1a87A1 THR 311 HG23 -0.12 0.10 -0.25 -0.04 1.22 0.91 1a87A1 GLY 312 H -0.36 0.74 0.24 -0.55 8.43 8.51 1a87A1 GLY 312 HA2 -0.23 0.03 0.34 -0.51 4.01 3.63 1a87A1 GLY 312 HA3 -0.11 0.06 0.46 -0.51 4.01 3.91 1a87A1 ASN 313 H -0.39 0.11 -0.59 -0.55 8.53 7.11 1a87A1 ASN 313 HA -0.17 0.15 1.00 -0.75 4.76 4.99 1a87A1 ASN 313 HB2 -0.13 0.11 -0.01 -0.04 2.88 2.81 1a87A1 ASN 313 HB3 -0.18 0.01 0.03 -0.04 2.79 2.61 1a87A1 ASN 313 HD21 0.03 -0.06 0.07 -0.04 7.03 7.02 1a87A1 ASN 313 HD22 -0.03 0.17 0.16 -0.04 7.74 8.00 1a87A1 TRP 314 H 0.06 0.18 0.17 -0.55 7.97 7.84 1a87A1 TRP 314 HA -0.08 0.25 0.88 -0.75 4.62 4.92 1a87A1 TRP 314 HB2 -0.03 0.04 0.01 -0.04 3.23 3.20 1a87A1 TRP 314 HB3 -0.02 -0.06 0.06 -0.04 3.23 3.17 1a87A1 TRP 314 HD1 -0.03 0.07 -0.09 -0.04 7.22 7.13 1a87A1 TRP 314 HE1 -0.07 0.06 -0.12 -0.04 10.20 10.03 1a87A1 TRP 314 HE3 -0.15 -0.11 0.04 -0.04 7.59 7.32 1a87A1 TRP 314 HZ2 -0.68 0.04 -0.18 -0.04 7.44 6.57 1a87A1 TRP 314 HZ3 -0.27 0.01 0.11 -0.04 7.13 6.94 1a87A1 TRP 314 HH2 -1.54 0.07 0.01 -0.04 7.19 5.70 1a87A1 GLY 315 H 0.09 0.09 0.03 -0.55 8.43 8.09 1a87A1 GLY 315 HA2 0.18 0.03 0.35 -0.51 4.01 4.06 1a87A1 GLY 315 HA3 0.24 0.09 0.27 -0.51 4.01 4.10 1a87A1 PRO 316 HA -0.02 0.04 0.28 -0.51 4.44 4.23 1a87A1 PRO 316 HB2 -0.06 0.09 -0.09 -0.04 2.28 2.18 1a87A1 PRO 316 HB3 -0.05 0.04 0.01 -0.04 2.02 1.97 1a87A1 PRO 316 HG2 -0.09 0.20 -0.12 -0.04 2.03 1.97 1a87A1 PRO 316 HG3 -0.05 0.05 -0.05 -0.04 2.03 1.94 1a87A1 PRO 316 HD2 -0.00 0.01 -0.49 -0.04 3.68 3.16 1a87A1 PRO 316 HD3 0.02 0.09 -0.02 -0.04 3.65 3.70 1a87A1 LEU 317 H 0.05 0.25 -0.47 -0.55 8.37 7.65 1a87A1 LEU 317 HA -0.12 0.05 0.32 -0.75 4.35 3.85 1a87A1 LEU 317 HB2 0.15 0.05 0.02 -0.04 1.64 1.82 1a87A1 LEU 317 HB3 0.05 0.06 0.14 -0.04 1.64 1.85 1a87A1 LEU 317 HG -0.26 -0.04 -0.17 -0.04 1.64 1.13 1a87A1 LEU 317 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.72 1a87A1 LEU 317 HD23 -0.38 0.01 -0.05 -0.04 0.89 0.43 1a87A1 LEU 318 H 0.04 0.43 0.03 -0.55 8.37 8.33 1a87A1 LEU 318 HA 0.09 0.03 0.35 -0.75 4.35 4.07 1a87A1 LEU 318 HB2 0.06 0.03 0.09 -0.04 1.64 1.77 1a87A1 LEU 318 HB3 0.01 -0.04 0.01 -0.04 1.64 1.59 1a87A1 LEU 318 HG -0.03 0.11 -0.02 -0.04 1.64 1.66 1a87A1 LEU 318 HD13 -0.40 -0.00 -0.11 -0.04 0.93 0.38 1a87A1 LEU 318 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.73 1a87A1 LEU 319 H 0.17 0.83 -0.24 -0.55 8.37 8.59 1a87A1 LEU 319 HA 0.04 -0.06 0.37 -0.75 4.35 3.95 1a87A1 LEU 319 HB2 -0.08 0.02 -0.04 -0.04 1.64 1.50 1a87A1 LEU 319 HB3 -0.08 0.12 -0.02 -0.04 1.64 1.63 1a87A1 LEU 319 HG -0.14 0.01 -0.12 -0.04 1.64 1.34 1a87A1 LEU 319 HD13 -0.31 -0.03 0.04 -0.04 0.93 0.59 1a87A1 LEU 319 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.48 1a87A1 GLU 320 H -0.18 0.59 -0.20 -0.55 8.60 8.26 1a87A1 GLU 320 HA -0.25 -0.03 0.43 -0.75 4.29 3.69 1a87A1 GLU 320 HB2 -0.18 0.03 0.11 -0.04 2.09 2.00 1a87A1 GLU 320 HB3 -0.40 0.17 0.19 -0.04 1.99 1.90 1a87A1 GLU 320 HG2 -0.10 -0.01 -0.11 -0.04 2.34 2.08 1a87A1 GLU 320 HG3 -0.78 -0.01 -0.28 -0.04 2.34 1.23 1a87A1 VAL 321 H -0.67 0.48 -0.10 -0.55 8.24 7.41 1a87A1 VAL 321 HA -1.94 0.01 0.36 -0.75 4.13 1.81 1a87A1 VAL 321 HB -0.64 0.11 0.12 -0.04 2.12 1.67 1a87A1 VAL 321 HG13 -0.69 -0.01 -0.17 -0.04 0.97 0.06 1a87A1 VAL 321 HG23 -1.43 0.05 -0.01 -0.04 0.95 -0.48 1a87A1 GLU 322 H -0.25 0.59 -0.11 -0.55 8.60 8.28 1a87A1 GLU 322 HA -0.14 -0.01 0.33 -0.75 4.29 3.72 1a87A1 GLU 322 HB2 0.00 0.11 0.15 -0.04 2.09 2.31 1a87A1 GLU 322 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.83 1a87A1 GLU 322 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 1a87A1 GLU 322 HG3 0.24 -0.04 0.00 -0.04 2.34 2.50 1a87A1 SER 323 H -0.22 0.55 -0.42 -0.55 8.46 7.83 1a87A1 SER 323 HA -0.02 -0.07 0.40 -0.75 4.49 4.05 1a87A1 SER 323 HB2 -0.03 -0.11 0.10 -0.04 3.95 3.86 1a87A1 SER 323 HB3 -0.17 0.17 0.31 -0.04 3.93 4.21 1a87A1 TRP 324 H -0.10 0.55 -0.03 -0.55 7.97 7.85 1a87A1 TRP 324 HA -0.03 -0.02 0.30 -0.75 4.62 4.11 1a87A1 TRP 324 HB2 -0.09 0.26 0.16 -0.04 3.23 3.53 1a87A1 TRP 324 HB3 -0.04 -0.11 -0.04 -0.04 3.23 3.00 1a87A1 TRP 324 HD1 -0.04 -0.08 0.03 -0.04 7.22 7.09 1a87A1 TRP 324 HE1 -0.03 -0.06 -0.03 -0.04 10.20 10.04 1a87A1 TRP 324 HE3 -0.08 -0.06 0.02 -0.04 7.59 7.44 1a87A1 TRP 324 HZ2 -0.01 0.08 -0.06 -0.04 7.44 7.40 1a87A1 TRP 324 HZ3 0.02 0.11 -0.01 -0.04 7.13 7.21 1a87A1 TRP 324 HH2 0.06 0.02 -0.13 -0.04 7.19 7.10 1a87A1 ILE 325 H 0.12 0.37 -0.31 -0.55 8.25 7.88 1a87A1 ILE 325 HA 0.08 0.29 0.51 -0.75 4.18 4.31 1a87A1 ILE 325 HB 0.01 0.18 0.18 -0.04 1.89 2.22 1a87A1 ILE 325 HG12 0.06 0.03 -0.10 -0.04 1.49 1.45 1a87A1 ILE 325 HG13 0.02 0.14 -0.00 -0.04 1.21 1.32 1a87A1 ILE 325 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1a87A1 ILE 325 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.79 1a87A1 ILE 326 H 0.04 0.58 0.10 -0.55 8.25 8.41 1a87A1 ILE 326 HA 0.02 -0.05 0.52 -0.75 4.18 3.92 1a87A1 ILE 326 HB 0.01 -0.08 0.16 -0.04 1.89 1.95 1a87A1 ILE 326 HG12 0.02 -0.11 -0.21 -0.04 1.49 1.14 1a87A1 ILE 326 HG13 0.01 -0.06 -0.00 -0.04 1.21 1.11 1a87A1 ILE 326 HG23 0.01 0.08 0.16 -0.04 0.93 1.13 1a87A1 ILE 326 HD13 0.03 0.02 -0.06 -0.04 0.88 0.82 1a87A1 GLY 327 H 0.07 0.45 -0.48 -0.55 8.43 7.92 1a87A1 GLY 327 HA2 0.03 -0.01 0.51 -0.51 4.01 4.03 1a87A1 GLY 327 HA3 0.06 -0.01 0.30 -0.51 4.01 3.85 1a87A1 GLY 328 H 0.04 0.50 -0.36 -0.55 8.43 8.06 1a87A1 GLY 328 HA2 0.02 0.16 0.45 -0.51 4.01 4.12 1a87A1 GLY 328 HA3 0.02 0.09 1.00 -0.51 4.01 4.61 1a87A1 VAL 329 H 0.05 0.51 0.03 -0.55 8.24 8.27 1a87A1 VAL 329 HA -0.01 0.07 0.69 -0.75 4.13 4.13 1a87A1 VAL 329 HB 0.09 -0.04 -0.19 -0.04 2.12 1.93 1a87A1 VAL 329 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 1a87A1 VAL 329 HG23 -0.09 0.03 -0.06 -0.04 0.95 0.79 1a87A1 VAL 330 H -0.01 0.16 0.17 -0.55 8.24 8.01 1a87A1 VAL 330 HA 0.02 0.10 0.41 -0.75 4.13 3.90 1a87A1 VAL 330 HB -0.01 -0.14 0.08 -0.04 2.12 2.01 1a87A1 VAL 330 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 1a87A1 VAL 330 HG23 -0.02 0.05 0.11 -0.04 0.95 1.05 1a87A1 ALA 331 H 0.06 0.19 0.20 -0.55 8.40 8.30 1a87A1 ALA 331 HA 0.07 0.10 0.35 -0.75 4.34 4.11 1a87A1 ALA 331 HB3 0.17 0.01 0.18 -0.04 1.41 1.73 1a87A1 GLY 332 H 0.17 0.04 -0.16 -0.55 8.43 7.94 1a87A1 GLY 332 HA2 0.21 0.11 0.27 -0.51 4.01 4.09 1a87A1 GLY 332 HA3 0.17 0.07 0.27 -0.51 4.01 4.01 1a87A1 VAL 333 H 0.01 0.13 -0.26 -0.55 8.24 7.57 1a87A1 VAL 333 HA -0.14 0.05 0.38 -0.75 4.13 3.67 1a87A1 VAL 333 HB -0.05 0.05 0.07 -0.04 2.12 2.15 1a87A1 VAL 333 HG13 -0.22 0.01 -0.14 -0.04 0.97 0.59 1a87A1 VAL 333 HG23 -0.11 -0.01 -0.03 -0.04 0.95 0.76 1a87A1 ALA 334 H 0.05 0.60 -0.17 -0.55 8.40 8.33 1a87A1 ALA 334 HA 0.26 0.01 0.30 -0.75 4.34 4.15 1a87A1 ALA 334 HB3 0.15 0.04 -0.05 -0.04 1.41 1.51 1a87A1 ILE 335 H 0.02 0.53 -0.26 -0.55 8.25 7.98 1a87A1 ILE 335 HA 0.12 0.00 0.35 -0.75 4.18 3.90 1a87A1 ILE 335 HB -0.14 0.16 0.10 -0.04 1.89 1.97 1a87A1 ILE 335 HG12 -0.21 -0.07 -0.03 -0.04 1.49 1.14 1a87A1 ILE 335 HG13 -0.34 0.01 -0.06 -0.04 1.21 0.78 1a87A1 ILE 335 HG23 -0.11 -0.00 -0.26 -0.04 0.93 0.52 1a87A1 ILE 335 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1a87A1 SER 336 H 0.04 0.51 -0.16 -0.55 8.46 8.31 1a87A1 SER 336 HA 0.11 -0.01 0.34 -0.75 4.49 4.17 1a87A1 SER 336 HB2 -0.03 0.07 0.11 -0.04 3.95 4.06 1a87A1 SER 336 HB3 0.26 -0.01 -0.10 -0.04 3.93 4.05 1a87A1 LEU 337 H 0.19 0.95 -0.11 -0.55 8.37 8.86 1a87A1 LEU 337 HA 0.42 -0.01 0.34 -0.75 4.35 4.34 1a87A1 LEU 337 HB2 0.11 0.06 0.03 -0.04 1.64 1.79 1a87A1 LEU 337 HB3 0.25 0.13 0.11 -0.04 1.64 2.09 1a87A1 LEU 337 HG -0.11 -0.03 -0.15 -0.04 1.64 1.31 1a87A1 LEU 337 HD13 0.23 -0.02 0.03 -0.04 0.93 1.13 1a87A1 LEU 337 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.55 1a87A1 PHE 338 H 0.47 0.60 -0.26 -0.55 8.34 8.60 1a87A1 PHE 338 HA 0.30 -0.05 0.33 -0.75 4.62 4.45 1a87A1 PHE 338 HB2 0.16 0.06 0.12 -0.04 3.15 3.44 1a87A1 PHE 338 HB3 0.08 0.20 0.22 -0.04 3.06 3.52 1a87A1 PHE 338 HD2 0.08 -0.01 -0.02 -0.04 7.28 7.29 1a87A1 PHE 338 HE2 0.04 0.01 -0.13 -0.04 7.38 7.26 1a87A1 PHE 338 HZ -0.51 -0.03 -0.10 -0.04 7.32 6.64 1a87A1 GLY 339 H 0.13 0.79 -0.01 -0.55 8.43 8.80 1a87A1 GLY 339 HA2 -0.21 -0.05 0.29 -0.51 4.01 3.54 1a87A1 GLY 339 HA3 -0.06 0.05 0.26 -0.51 4.01 3.76 1a87A1 ALA 340 H 0.01 0.74 -0.17 -0.55 8.40 8.43 1a87A1 ALA 340 HA -0.44 -0.02 0.31 -0.75 4.34 3.44 1a87A1 ALA 340 HB3 -0.23 0.03 0.04 -0.04 1.41 1.20 1a87A1 VAL 341 H 0.06 0.56 -0.12 -0.55 8.24 8.19 1a87A1 VAL 341 HA 0.16 -0.03 0.33 -0.75 4.13 3.84 1a87A1 VAL 341 HB 0.31 0.12 0.14 -0.04 2.12 2.65 1a87A1 VAL 341 HG13 0.39 -0.03 -0.13 -0.04 0.97 1.15 1a87A1 VAL 341 HG23 0.24 0.09 0.02 -0.04 0.95 1.27 1a87A1 LEU 342 H 0.05 0.60 -0.10 -0.55 8.37 8.38 1a87A1 LEU 342 HA 0.26 -0.04 0.31 -0.75 4.35 4.12 1a87A1 LEU 342 HB2 -0.16 0.12 0.13 -0.04 1.64 1.69 1a87A1 LEU 342 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.48 1a87A1 LEU 342 HG -0.37 0.08 -0.04 -0.04 1.64 1.26 1a87A1 LEU 342 HD13 -0.31 -0.04 -0.04 -0.04 0.93 0.49 1a87A1 LEU 342 HD23 0.34 -0.02 -0.02 -0.04 0.89 1.15 1a87A1 SER 343 H -0.15 0.74 -0.19 -0.55 8.46 8.32 1a87A1 SER 343 HA -0.06 -0.03 0.35 -0.75 4.49 4.00 1a87A1 SER 343 HB2 -0.11 -0.09 0.04 -0.04 3.95 3.75 1a87A1 SER 343 HB3 -0.15 -0.04 0.00 -0.04 3.93 3.71 1a87A1 PHE 344 H -0.04 0.55 -0.43 -0.55 8.34 7.86 1a87A1 PHE 344 HA -0.05 0.10 0.70 -0.75 4.62 4.62 1a87A1 PHE 344 HB2 -0.00 0.07 0.10 -0.04 3.15 3.28 1a87A1 PHE 344 HB3 -0.03 -0.14 0.10 -0.04 3.06 2.94 1a87A1 PHE 344 HD2 -0.03 0.00 -0.13 -0.04 7.28 7.08 1a87A1 PHE 344 HE2 -0.08 -0.05 -0.14 -0.04 7.38 7.07 1a87A1 PHE 344 HZ -0.09 -0.01 -0.11 -0.04 7.32 7.07 1a87A1 LEU 345 H -0.07 0.36 -0.33 -0.55 8.37 7.78 1a87A1 LEU 345 HA -0.29 0.03 0.41 -0.75 4.35 3.74 1a87A1 LEU 345 HB2 -0.69 0.01 0.07 -0.04 1.64 0.98 1a87A1 LEU 345 HB3 -0.29 -0.01 -0.01 -0.04 1.64 1.30 1a87A1 LEU 345 HG -0.42 0.09 -0.24 -0.04 1.64 1.03 1a87A1 LEU 345 HD13 -1.29 -0.03 -0.13 -0.04 0.93 -0.56 1a87A1 LEU 345 HD23 -0.62 -0.03 -0.08 -0.04 0.89 0.11 1a87A1 PRO 346 HA -0.09 0.06 0.62 -0.51 4.44 4.52 1a87A1 PRO 346 HB2 -0.10 0.03 0.05 -0.04 2.28 2.23 1a87A1 PRO 346 HB3 -0.07 -0.03 0.07 -0.04 2.02 1.95 1a87A1 PRO 346 HG2 -0.11 0.09 0.05 -0.04 2.03 2.02 1a87A1 PRO 346 HG3 -0.08 0.02 0.03 -0.04 2.03 1.96 1a87A1 PRO 346 HD2 -0.28 0.09 0.14 -0.04 3.68 3.59 1a87A1 PRO 346 HD3 -0.13 0.37 0.22 -0.04 3.65 4.06 1a87A1 ILE 347 H -0.10 0.16 0.14 -0.55 8.25 7.90 1a87A1 ILE 347 HA -0.14 0.18 0.47 -0.75 4.18 3.93 1a87A1 ILE 347 HB -0.20 -0.06 0.02 -0.04 1.89 1.60 1a87A1 ILE 347 HG12 -0.09 0.01 0.05 -0.04 1.49 1.42 1a87A1 ILE 347 HG13 -0.13 -0.03 -0.34 -0.04 1.21 0.67 1a87A1 ILE 347 HG23 -0.13 0.05 -0.08 -0.04 0.93 0.73 1a87A1 ILE 347 HD13 -0.22 0.00 -0.06 -0.04 0.88 0.56 1a87A1 SER 348 H -0.08 0.03 -0.17 -0.55 8.46 7.70 1a87A1 SER 348 HA -0.06 0.00 0.47 -0.75 4.49 4.15 1a87A1 SER 348 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.95 1a87A1 SER 348 HB3 -0.05 0.05 0.03 -0.04 3.93 3.92 1a87A1 GLY 349 H -0.05 0.10 0.20 -0.55 8.43 8.13 1a87A1 GLY 349 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.73 1a87A1 GLY 349 HA3 -0.04 0.18 0.58 -0.51 4.01 4.22 1a87A1 LEU 350 H -0.08 0.38 -0.03 -0.55 8.37 8.10 1a87A1 LEU 350 HA -0.07 0.12 0.91 -0.75 4.35 4.56 1a87A1 LEU 350 HB2 -0.13 0.11 -0.03 -0.04 1.64 1.54 1a87A1 LEU 350 HB3 -0.10 -0.15 -0.02 -0.04 1.64 1.33 1a87A1 LEU 350 HG -0.11 0.16 -0.32 -0.04 1.64 1.33 1a87A1 LEU 350 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.59 1a87A1 LEU 350 HD23 -0.09 0.01 -0.20 -0.04 0.89 0.57 1a87A1 ALA 351 H -0.06 0.06 0.19 -0.55 8.40 8.05 1a87A1 ALA 351 HA -0.05 0.30 0.89 -0.75 4.34 4.73 1a87A1 ALA 351 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 1a87A1 VAL 352 H -0.03 0.22 0.19 -0.55 8.24 8.07 1a87A1 VAL 352 HA -0.09 0.11 0.34 -0.75 4.13 3.75 1a87A1 VAL 352 HB 0.02 0.02 0.19 -0.04 2.12 2.30 1a87A1 VAL 352 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.87 1a87A1 VAL 352 HG23 0.03 0.04 0.05 -0.04 0.95 1.02 1a87A1 THR 353 H -0.03 -0.01 -0.35 -0.55 8.28 7.33 1a87A1 THR 353 HA -0.03 0.22 0.53 -0.75 4.39 4.35 1a87A1 THR 353 HB -0.01 0.05 0.05 -0.04 4.32 4.37 1a87A1 THR 353 HG23 -0.01 0.02 0.05 -0.04 1.22 1.23 1a87A1 ALA 354 H -0.05 0.01 -0.02 -0.55 8.40 7.80 1a87A1 ALA 354 HA -0.04 0.04 0.42 -0.75 4.34 4.00 1a87A1 ALA 354 HB3 -0.07 0.02 0.17 -0.04 1.41 1.49 1a87A1 LEU 355 H -0.10 0.51 -0.38 -0.55 8.37 7.85 1a87A1 LEU 355 HA -0.15 0.02 0.28 -0.75 4.35 3.75 1a87A1 LEU 355 HB2 -0.15 0.08 0.08 -0.04 1.64 1.61 1a87A1 LEU 355 HB3 -0.21 0.01 -0.11 -0.04 1.64 1.29 1a87A1 LEU 355 HG -0.26 -0.01 -0.26 -0.04 1.64 1.07 1a87A1 LEU 355 HD13 -0.54 -0.01 -0.04 -0.04 0.93 0.30 1a87A1 LEU 355 HD23 -0.21 -0.02 -0.08 -0.04 0.89 0.54 1a87A1 GLY 356 H -0.10 0.49 -0.11 -0.55 8.43 8.16 1a87A1 GLY 356 HA2 -0.20 -0.02 0.40 -0.51 4.01 3.67 1a87A1 GLY 356 HA3 -0.08 0.16 0.30 -0.51 4.01 3.87 1a87A1 VAL 357 H -0.04 0.38 -0.21 -0.55 8.24 7.83 1a87A1 VAL 357 HA 0.01 0.03 0.34 -0.75 4.13 3.75 1a87A1 VAL 357 HB 0.01 0.16 0.22 -0.04 2.12 2.47 1a87A1 VAL 357 HG13 0.18 -0.01 -0.19 -0.04 0.97 0.91 1a87A1 VAL 357 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 1a87A1 ILE 358 H -0.02 0.57 -0.01 -0.55 8.25 8.23 1a87A1 ILE 358 HA 0.09 -0.04 0.37 -0.75 4.18 3.84 1a87A1 ILE 358 HB -0.08 0.15 0.17 -0.04 1.89 2.09 1a87A1 ILE 358 HG12 -0.09 -0.02 -0.06 -0.04 1.49 1.29 1a87A1 ILE 358 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.14 1a87A1 ILE 358 HG23 -0.06 -0.00 -0.19 -0.04 0.93 0.64 1a87A1 ILE 358 HD13 0.06 -0.01 0.00 -0.04 0.88 0.89 1a87A1 GLY 359 H -0.12 0.76 -0.14 -0.55 8.43 8.38 1a87A1 GLY 359 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 1a87A1 GLY 359 HA3 -0.30 0.03 0.27 -0.51 4.01 3.49 1a87A1 ILE 360 H -0.02 0.84 -0.09 -0.55 8.25 8.43 1a87A1 ILE 360 HA 0.10 -0.06 0.31 -0.75 4.18 3.77 1a87A1 ILE 360 HB -0.03 0.06 0.13 -0.04 1.89 2.01 1a87A1 ILE 360 HG12 0.02 0.23 0.12 -0.04 1.49 1.81 1a87A1 ILE 360 HG13 0.01 -0.05 -0.07 -0.04 1.21 1.05 1a87A1 ILE 360 HG23 -0.04 -0.04 -0.11 -0.04 0.93 0.71 1a87A1 ILE 360 HD13 0.10 -0.04 -0.09 -0.04 0.88 0.82 1a87A1 MET 361 H -0.09 0.91 0.03 -0.55 8.47 8.77 1a87A1 MET 361 HA -0.53 -0.05 0.32 -0.75 4.52 3.51 1a87A1 MET 361 HB2 -0.05 0.10 0.10 -0.04 2.15 2.26 1a87A1 MET 361 HB3 -0.55 -0.07 -0.06 -0.04 2.03 1.31 1a87A1 MET 361 HG2 -0.01 0.12 -0.06 -0.04 2.63 2.64 1a87A1 MET 361 HG3 -0.03 -0.04 -0.07 -0.04 2.56 2.37 1a87A1 MET 361 HE3 -0.62 -0.00 -0.07 -0.04 2.10 1.37 1a87A1 THR 362 H -0.09 0.70 -0.04 -0.55 8.28 8.30 1a87A1 THR 362 HA 0.07 -0.03 0.32 -0.75 4.39 3.99 1a87A1 THR 362 HB -0.00 -0.14 0.13 -0.04 4.32 4.27 1a87A1 THR 362 HG23 -0.03 -0.03 -0.16 -0.04 1.22 0.96 1a87A1 ILE 363 H -0.05 0.52 -0.11 -0.55 8.25 8.06 1a87A1 ILE 363 HA -0.07 -0.05 0.40 -0.75 4.18 3.70 1a87A1 ILE 363 HB 0.00 0.45 0.19 -0.04 1.89 2.50 1a87A1 ILE 363 HG12 -0.03 0.06 0.02 -0.04 1.49 1.49 1a87A1 ILE 363 HG13 -0.16 -0.09 -0.02 -0.04 1.21 0.90 1a87A1 ILE 363 HG23 -0.10 -0.03 -0.14 -0.04 0.93 0.62 1a87A1 ILE 363 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.74 1a87A1 SER 364 H -0.24 0.63 -0.33 -0.55 8.46 7.97 1a87A1 SER 364 HA -0.13 -0.06 0.40 -0.75 4.49 3.94 1a87A1 SER 364 HB2 -0.43 0.10 0.11 -0.04 3.95 3.69 1a87A1 SER 364 HB3 -0.21 -0.11 -0.01 -0.04 3.93 3.56 1a87A1 TYR 365 H -0.53 0.78 0.09 -0.55 8.29 8.08 1a87A1 TYR 365 HA -0.11 -0.05 0.33 -0.75 4.56 3.97 1a87A1 TYR 365 HB2 -0.11 0.11 0.03 -0.04 3.06 3.05 1a87A1 TYR 365 HB3 0.34 -0.10 -0.07 -0.04 2.98 3.11 1a87A1 TYR 365 HD2 -0.21 -0.03 -0.03 -0.04 7.15 6.84 1a87A1 TYR 365 HE2 -0.62 -0.02 -0.10 -0.04 6.85 6.07 1a87A1 LEU 366 H 0.04 0.53 -0.31 -0.55 8.37 8.09 1a87A1 LEU 366 HA 0.22 0.02 0.44 -0.75 4.35 4.27 1a87A1 LEU 366 HB2 -0.03 0.12 0.08 -0.04 1.64 1.77 1a87A1 LEU 366 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 1a87A1 LEU 366 HG -0.12 0.04 -0.03 -0.04 1.64 1.49 1a87A1 LEU 366 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.69 1a87A1 LEU 366 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 1a87A1 SER 367 H -0.02 0.58 -0.01 -0.55 8.46 8.46 1a87A1 SER 367 HA 0.00 -0.08 0.41 -0.75 4.49 4.06 1a87A1 SER 367 HB2 -0.04 0.03 -0.03 -0.04 3.95 3.87 1a87A1 SER 367 HB3 -0.03 -0.12 0.11 -0.04 3.93 3.85 1a87A1 SER 368 H -0.04 0.56 -0.42 -0.55 8.46 8.01 1a87A1 SER 368 HA -0.10 -0.04 0.24 -0.75 4.49 3.84 1a87A1 SER 368 HB2 -0.19 0.26 0.10 -0.04 3.95 4.08 1a87A1 SER 368 HB3 -0.33 -0.13 -0.06 -0.04 3.93 3.36 1a87A1 PHE 369 H 0.10 0.43 -0.36 -0.55 8.34 7.96 1a87A1 PHE 369 HA 0.02 0.02 0.60 -0.75 4.62 4.50 1a87A1 PHE 369 HB2 0.02 0.18 0.11 -0.04 3.15 3.41 1a87A1 PHE 369 HB3 -0.01 -0.09 0.01 -0.04 3.06 2.93 1a87A1 PHE 369 HD2 0.09 0.09 -0.00 -0.04 7.28 7.41 1a87A1 PHE 369 HE2 -0.10 -0.04 -0.09 -0.04 7.38 7.12 1a87A1 PHE 369 HZ -0.14 -0.00 0.07 -0.04 7.32 7.20 1a87A1 ILE 370 H 0.09 0.30 -0.23 -0.55 8.25 7.86 1a87A1 ILE 370 HA 0.21 0.18 0.96 -0.75 4.18 4.78 1a87A1 ILE 370 HB 0.03 -0.06 0.14 -0.04 1.89 1.95 1a87A1 ILE 370 HG12 -0.40 -0.02 -0.16 -0.04 1.49 0.87 1a87A1 ILE 370 HG13 -0.05 0.05 -0.14 -0.04 1.21 1.03 1a87A1 ILE 370 HG23 0.15 -0.02 -0.22 -0.04 0.93 0.80 1a87A1 ILE 370 HD13 -0.19 0.00 -0.17 -0.04 0.88 0.48 1a87A1 ASP 371 H 0.04 0.21 0.21 -0.55 8.40 8.30 1a87A1 ASP 371 HA 0.04 0.18 1.02 -0.75 4.63 5.12 1a87A1 ASP 371 HB2 0.03 0.10 -0.01 -0.04 2.71 2.79 1a87A1 ASP 371 HB3 0.01 -0.08 0.14 -0.04 2.70 2.73 1a87A1 ALA 372 H 0.02 0.22 0.11 -0.55 8.40 8.21 1a87A1 ALA 372 HA -0.02 0.16 0.35 -0.75 4.34 4.08 1a87A1 ALA 372 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1a87A1 ASN 373 H -0.00 0.10 -0.09 -0.55 8.53 7.99 1a87A1 ASN 373 HA -0.01 0.10 0.40 -0.75 4.76 4.49 1a87A1 ASN 373 HB2 -0.00 0.01 0.05 -0.04 2.88 2.90 1a87A1 ASN 373 HB3 -0.01 0.03 -0.02 -0.04 2.79 2.75 1a87A1 ASN 373 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1a87A1 ASN 373 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1a87A1 ARG 374 H -0.01 0.17 -0.31 -0.55 8.46 7.75 1a87A1 ARG 374 HA -0.03 0.02 0.35 -0.75 4.34 3.94 1a87A1 ARG 374 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 1a87A1 ARG 374 HB3 -0.03 0.09 -0.02 -0.04 1.80 1.80 1a87A1 ARG 374 HG2 -0.03 0.03 -0.04 -0.04 1.67 1.58 1a87A1 ARG 374 HG3 -0.05 0.00 0.00 -0.04 1.67 1.58 1a87A1 ARG 374 HD2 -0.04 0.01 0.02 -0.04 3.22 3.16 1a87A1 ARG 374 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.12 1a87A1 VAL 375 H -0.03 0.36 -0.50 -0.55 8.24 7.52 1a87A1 VAL 375 HA -0.05 0.01 0.25 -0.75 4.13 3.59 1a87A1 VAL 375 HB -0.04 0.13 0.08 -0.04 2.12 2.25 1a87A1 VAL 375 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 1a87A1 VAL 375 HG23 -0.05 0.03 -0.07 -0.04 0.95 0.81 1a87A1 SER 376 H -0.03 0.33 -0.19 -0.55 8.46 8.03 1a87A1 SER 376 HA -0.02 0.04 0.39 -0.75 4.49 4.15 1a87A1 SER 376 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 1a87A1 SER 376 HB3 -0.02 0.07 0.17 -0.04 3.93 4.11 1a87A1 ASN 377 H -0.03 0.27 -0.16 -0.55 8.53 8.06 1a87A1 ASN 377 HA -0.02 -0.02 0.31 -0.75 4.76 4.27 1a87A1 ASN 377 HB2 -0.04 0.35 0.23 -0.04 2.88 3.37 1a87A1 ASN 377 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.69 1a87A1 ASN 377 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1a87A1 ASN 377 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.69 1a87A1 ILE 378 H -0.04 0.47 -0.20 -0.55 8.25 7.92 1a87A1 ILE 378 HA -0.04 -0.03 0.32 -0.75 4.18 3.68 1a87A1 ILE 378 HB -0.05 0.18 0.13 -0.04 1.89 2.11 1a87A1 ILE 378 HG12 -0.08 -0.04 -0.08 -0.04 1.49 1.25 1a87A1 ILE 378 HG13 -0.06 0.07 -0.02 -0.04 1.21 1.16 1a87A1 ILE 378 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1a87A1 ILE 378 HD13 -0.08 -0.02 -0.20 -0.04 0.88 0.54 1a87A1 ASN 379 H -0.03 0.61 -0.03 -0.55 8.53 8.53 1a87A1 ASN 379 HA -0.02 -0.02 0.39 -0.75 4.76 4.35 1a87A1 ASN 379 HB2 -0.02 0.11 0.19 -0.04 2.88 3.12 1a87A1 ASN 379 HB3 -0.02 -0.04 -0.02 -0.04 2.79 2.68 1a87A1 ASN 379 HD21 -0.01 0.14 -0.02 -0.04 7.03 7.09 1a87A1 ASN 379 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1a87A1 ASN 380 H -0.02 0.56 -0.31 -0.55 8.53 8.22 1a87A1 ASN 380 HA -0.01 0.01 0.44 -0.75 4.76 4.45 1a87A1 ASN 380 HB2 -0.01 0.11 0.07 -0.04 2.88 3.01 1a87A1 ASN 380 HB3 -0.01 -0.09 0.08 -0.04 2.79 2.74 1a87A1 ASN 380 HD21 -0.01 -0.08 -0.15 -0.04 7.03 6.75 1a87A1 ASN 380 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 1a87A1 ILE 381 H -0.01 0.59 -0.18 -0.55 8.25 8.10 1a87A1 ILE 381 HA 0.01 0.15 0.96 -0.75 4.18 4.55 1a87A1 ILE 381 HB 0.03 -0.13 0.03 -0.04 1.89 1.78 1a87A1 ILE 381 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.33 1a87A1 ILE 381 HG13 0.01 0.44 0.08 -0.04 1.21 1.70 1a87A1 ILE 381 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.83 1a87A1 ILE 381 HD13 0.09 -0.05 -0.23 -0.04 0.88 0.66 1a87A1 ILE 382 H 0.00 0.44 -0.20 -0.55 8.25 7.94 1a87A1 ILE 382 HA 0.02 0.01 0.35 -0.75 4.18 3.81 1a87A1 ILE 382 HB 0.00 0.07 0.10 -0.04 1.89 2.03 1a87A1 ILE 382 HG12 -0.00 0.07 -0.01 -0.04 1.49 1.51 1a87A1 ILE 382 HG13 -0.01 0.01 0.16 -0.04 1.21 1.33 1a87A1 ILE 382 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1a87A1 ILE 382 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1a87A1 SER 383 H 0.01 0.22 -0.37 -0.55 8.46 7.77 1a87A1 SER 383 HA 0.01 0.06 0.34 -0.75 4.49 4.14 1a87A1 SER 383 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 1a87A1 SER 383 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1a87A1 SER 384 H 0.01 0.19 -0.22 -0.55 8.46 7.89 1a87A1 SER 384 HA 0.01 0.17 0.56 -0.75 4.49 4.48 1a87A1 SER 384 HB2 0.02 -0.04 0.10 -0.04 3.95 3.99 1a87A1 SER 384 HB3 0.01 -0.05 0.06 -0.04 3.93 3.92 1a87A1 VAL 385 H 0.02 0.25 -0.34 -0.55 8.24 7.62 1a87A1 VAL 385 HA 0.01 0.22 0.93 -0.75 4.13 4.54 1a87A1 VAL 385 HB 0.04 0.06 0.08 -0.04 2.12 2.25 1a87A1 VAL 385 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.81 1a87A1 VAL 385 HG23 0.11 0.00 -0.10 -0.04 0.95 0.93 1a87A1 ILE 386 H 0.01 0.60 0.02 -0.55 8.25 8.34 1a87A1 ILE 386 HA -0.01 0.03 0.82 -0.75 4.18 4.27 1a87A1 ILE 386 HB 0.01 0.05 0.16 -0.04 1.89 2.07 1a87A1 ILE 386 HG12 0.01 0.07 0.07 -0.04 1.49 1.59 1a87A1 ILE 386 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.10 1a87A1 ILE 386 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1a87A1 ILE 386 HD13 -0.01 0.02 -0.26 -0.04 0.88 0.59 1a87A1 ARG 387 H -0.00 0.18 -0.01 -0.55 8.46 8.07 1a87A1 ARG 387 HA 0.00 -0.01 0.16 -0.75 4.34 3.74 1a87A1 ARG 387 HB2 0.00 0.21 -0.12 -0.04 1.90 1.95 1a87A1 ARG 387 HB3 0.00 -0.03 0.07 -0.04 1.80 1.81 1a87A1 ARG 387 HG2 0.00 -0.03 0.03 -0.04 1.67 1.62 1a87A1 ARG 387 HG3 0.00 0.02 -0.12 -0.04 1.67 1.53 1a87A1 ARG 387 HD2 0.01 0.04 0.00 -0.04 3.22 3.23 1a87A1 ARG 387 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19