============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 9 1.040 45.250 106.190 39.192 -99.200 -91.000 TRP6 9 1.020 43.041 107.013 39.246 -99.200 -91.000 PHE 13 1.000 42.020 98.733 39.329 -99.200 -91.000 PHE 22 1.000 40.165 104.734 43.783 -99.200 -91.000 TYR 44 0.840 29.555 95.622 39.240 -99.200 -91.000 PHE 50 1.000 20.270 99.842 51.400 -99.200 -91.000 HIS 68 0.900 24.909 109.947 72.437 -99.200 -91.000 PHE 71 1.000 21.625 99.950 66.177 -99.200 -91.000 TRP 73 1.040 24.034 88.682 70.974 -99.200 -91.000 TRP6 73 1.020 25.642 87.520 72.270 -99.200 -91.000 TRP 83 1.040 28.064 90.755 62.569 -99.200 -91.000 TRP6 83 1.020 26.859 89.461 60.993 -99.200 -91.000 PHE 101 1.000 23.064 98.798 59.645 -99.200 -91.000 TYR 116 0.840 13.331 108.527 54.002 -99.200 -91.000 PHE 120 1.000 18.519 108.902 51.180 -99.200 -91.000 TYR 122 0.840 22.104 103.359 47.411 -99.200 -91.000 PHE 134 1.000 16.242 96.778 50.386 -99.200 -91.000 TRP 135 1.040 21.381 95.179 52.641 -99.200 -91.000 TRP6 135 1.020 19.320 95.034 53.804 -99.200 -91.000 PHE 150 1.000 23.950 107.783 49.552 -99.200 -91.000 PHE 155 1.000 32.293 117.217 52.001 -99.200 -91.000 TYR 181 0.840 45.090 111.316 55.880 -99.200 -91.000 HIS 184 0.900 34.289 111.191 57.256 -99.200 -91.000 PHE 189 1.000 33.111 88.767 49.878 -99.200 -91.000 TRP 202 1.040 30.229 97.573 46.140 -99.200 -91.000 TRP6 202 1.020 30.030 99.368 44.613 -99.200 -91.000 TRP 203 1.040 37.437 101.083 51.678 -99.200 -91.000 TRP6 203 1.020 39.450 102.307 51.581 -99.200 -91.000 TRP 206 1.040 33.637 112.234 52.965 -99.200 -91.000 TRP6 206 1.020 31.863 110.876 53.746 -99.200 -91.000 TYR 214 0.840 41.765 114.859 47.025 -99.200 -91.000 PHE 215 1.000 32.986 114.035 47.519 -99.200 -91.000 PHE 216 1.000 37.546 106.142 49.245 -99.200 -91.000 PHE 218 1.000 38.904 98.430 44.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h8yA1 SER 20 HA -0.01 0.01 0.06 -0.75 4.49 3.79 1h8yA1 SER 20 HB2 0.00 -0.07 -0.09 -0.04 3.95 3.75 1h8yA1 SER 20 HB3 0.00 0.00 0.00 -0.04 3.93 3.90 1h8yA1 SER 21 H 0.01 0.61 0.26 -0.55 8.46 8.80 1h8yA1 SER 21 HA 0.01 0.11 0.78 -0.75 4.49 4.64 1h8yA1 SER 21 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 1h8yA1 SER 21 HB3 0.01 0.09 0.14 -0.04 3.93 4.12 1h8yA1 ILE 22 H 0.01 0.22 0.09 -0.55 8.25 8.02 1h8yA1 ILE 22 HA 0.03 0.40 0.96 -0.75 4.18 4.82 1h8yA1 ILE 22 HB 0.03 0.01 -0.30 -0.04 1.89 1.59 1h8yA1 ILE 22 HG12 0.03 -0.09 -0.45 -0.04 1.49 0.94 1h8yA1 ILE 22 HG13 0.05 0.06 -0.39 -0.04 1.21 0.89 1h8yA1 ILE 22 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1h8yA1 ILE 22 HD13 0.06 -0.01 -0.23 -0.04 0.88 0.65 1h8yA1 THR 23 H 0.02 0.68 0.35 -0.55 8.28 8.78 1h8yA1 THR 23 HA -0.01 0.12 0.93 -0.75 4.39 4.67 1h8yA1 THR 23 HB -0.02 -0.00 0.20 -0.04 4.32 4.46 1h8yA1 THR 23 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.07 1h8yA1 GLU 24 H -0.03 0.17 0.16 -0.55 8.60 8.36 1h8yA1 GLU 24 HA -0.05 0.10 0.81 -0.75 4.29 4.40 1h8yA1 GLU 24 HB2 -0.02 -0.08 0.07 -0.04 2.09 2.02 1h8yA1 GLU 24 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 1h8yA1 GLU 24 HG2 -0.05 0.17 -0.16 -0.04 2.34 2.26 1h8yA1 GLU 24 HG3 -0.03 -0.10 -0.20 -0.04 2.34 1.96 1h8yA1 ASN 25 H -0.14 0.61 0.47 -0.55 8.53 8.93 1h8yA1 ASN 25 HA -0.19 0.20 0.87 -0.75 4.76 4.88 1h8yA1 ASN 25 HB2 -0.53 0.07 0.02 -0.04 2.88 2.41 1h8yA1 ASN 25 HB3 -0.68 -0.10 -0.05 -0.04 2.79 1.93 1h8yA1 ASN 25 HD21 -0.23 0.04 0.07 -0.04 7.03 6.87 1h8yA1 ASN 25 HD22 -0.22 0.15 0.02 -0.04 7.74 7.64 1h8yA1 THR 26 H -0.17 0.13 0.24 -0.55 8.28 7.93 1h8yA1 THR 26 HA -0.06 0.27 1.06 -0.75 4.39 4.91 1h8yA1 THR 26 HB -0.02 -0.00 0.22 -0.04 4.32 4.48 1h8yA1 THR 26 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 1h8yA1 SER 27 H -0.27 0.10 0.14 -0.55 8.46 7.88 1h8yA1 SER 27 HA 0.00 0.18 0.59 -0.75 4.49 4.50 1h8yA1 SER 27 HB2 0.04 0.09 0.16 -0.04 3.95 4.19 1h8yA1 SER 27 HB3 -0.05 0.04 0.12 -0.04 3.93 3.99 1h8yA1 TRP 28 H 0.03 0.02 -0.46 -0.55 7.97 7.01 1h8yA1 TRP 28 HA 0.10 0.33 0.94 -0.75 4.62 5.23 1h8yA1 TRP 28 HB2 0.27 -0.02 -0.07 -0.04 3.23 3.37 1h8yA1 TRP 28 HB3 0.20 0.03 0.06 -0.04 3.23 3.48 1h8yA1 TRP 28 HD1 0.07 0.20 -0.26 -0.04 7.22 7.19 1h8yA1 TRP 28 HE1 0.08 0.09 -0.12 -0.04 10.20 10.21 1h8yA1 TRP 28 HE3 0.34 -0.09 -0.13 -0.04 7.59 7.67 1h8yA1 TRP 28 HZ2 0.11 0.07 -0.09 -0.04 7.44 7.49 1h8yA1 TRP 28 HZ3 0.17 0.11 -0.27 -0.04 7.13 7.11 1h8yA1 TRP 28 HH2 0.09 0.07 -0.10 -0.04 7.19 7.21 1h8yA1 ASN 29 H 0.18 0.22 -0.09 -0.55 8.53 8.29 1h8yA1 ASN 29 HA 0.32 0.04 0.29 -0.75 4.76 4.66 1h8yA1 ASN 29 HB2 0.08 0.09 0.16 -0.04 2.88 3.17 1h8yA1 ASN 29 HB3 0.08 0.03 0.15 -0.04 2.79 3.01 1h8yA1 ASN 29 HD21 0.03 0.19 0.18 -0.04 7.03 7.38 1h8yA1 ASN 29 HD22 0.13 -0.07 0.01 -0.04 7.74 7.76 1h8yA1 LYS 30 H 0.15 0.17 -0.35 -0.55 8.42 7.83 1h8yA1 LYS 30 HA 0.09 0.02 0.36 -0.75 4.32 4.04 1h8yA1 LYS 30 HB2 0.08 0.01 0.04 -0.04 1.87 1.96 1h8yA1 LYS 30 HB3 0.08 0.08 -0.06 -0.04 1.79 1.85 1h8yA1 LYS 30 HG2 0.04 0.05 -0.01 -0.04 1.46 1.50 1h8yA1 LYS 30 HG3 0.04 -0.02 0.05 -0.04 1.46 1.50 1h8yA1 LYS 30 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 1h8yA1 LYS 30 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1h8yA1 LYS 30 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1h8yA1 LYS 30 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1h8yA1 GLU 31 H 0.18 0.48 -0.30 -0.55 8.60 8.41 1h8yA1 GLU 31 HA -0.02 0.08 0.36 -0.75 4.29 3.95 1h8yA1 GLU 31 HB2 -0.04 0.10 0.08 -0.04 2.09 2.19 1h8yA1 GLU 31 HB3 -0.23 -0.02 0.00 -0.04 1.99 1.70 1h8yA1 GLU 31 HG2 0.06 -0.06 -0.00 -0.04 2.34 2.31 1h8yA1 GLU 31 HG3 -0.07 0.00 -0.02 -0.04 2.34 2.21 1h8yA1 PHE 32 H 0.37 0.24 -0.15 -0.55 8.34 8.25 1h8yA1 PHE 32 HA 0.07 0.07 0.53 -0.75 4.62 4.54 1h8yA1 PHE 32 HB2 0.09 0.06 0.18 -0.04 3.15 3.43 1h8yA1 PHE 32 HB3 0.07 0.20 0.03 -0.04 3.06 3.32 1h8yA1 PHE 32 HD2 0.14 0.08 -0.16 -0.04 7.28 7.30 1h8yA1 PHE 32 HE2 0.18 -0.02 -0.22 -0.04 7.38 7.27 1h8yA1 PHE 32 HZ 0.35 -0.06 -0.37 -0.04 7.32 7.20 1h8yA1 SER 33 H 0.19 0.57 0.06 -0.55 8.46 8.73 1h8yA1 SER 33 HA 0.09 0.06 0.48 -0.75 4.49 4.37 1h8yA1 SER 33 HB2 0.06 -0.00 0.08 -0.04 3.95 4.05 1h8yA1 SER 33 HB3 0.09 -0.01 0.10 -0.04 3.93 4.07 1h8yA1 ALA 34 H 0.05 0.51 -0.07 -0.55 8.40 8.35 1h8yA1 ALA 34 HA 0.02 -0.01 0.28 -0.75 4.34 3.88 1h8yA1 ALA 34 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1h8yA1 GLU 35 H 0.02 0.22 -0.60 -0.55 8.60 7.69 1h8yA1 GLU 35 HA -0.01 0.13 0.85 -0.75 4.29 4.51 1h8yA1 GLU 35 HB2 -0.02 0.04 0.02 -0.04 2.09 2.10 1h8yA1 GLU 35 HB3 -0.03 -0.07 0.12 -0.04 1.99 1.97 1h8yA1 GLU 35 HG2 -0.05 0.01 -0.12 -0.04 2.34 2.14 1h8yA1 GLU 35 HG3 -0.10 -0.06 -0.00 -0.04 2.34 2.14 1h8yA1 ALA 36 H 0.04 0.66 -0.15 -0.55 8.40 8.41 1h8yA1 ALA 36 HA 0.05 -0.04 0.38 -0.75 4.34 3.97 1h8yA1 ALA 36 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1h8yA1 VAL 37 H 0.13 0.58 -0.03 -0.55 8.24 8.37 1h8yA1 VAL 37 HA 0.07 0.28 1.20 -0.75 4.13 4.93 1h8yA1 VAL 37 HB 0.10 0.03 0.07 -0.04 2.12 2.29 1h8yA1 VAL 37 HG13 0.05 0.02 -0.14 -0.04 0.97 0.85 1h8yA1 VAL 37 HG23 0.33 -0.04 -0.31 -0.04 0.95 0.88 1h8yA1 ASN 38 H 0.06 0.23 0.14 -0.55 8.53 8.40 1h8yA1 ASN 38 HA 0.02 0.11 0.76 -0.75 4.76 4.89 1h8yA1 ASN 38 HB2 0.01 -0.01 0.24 -0.04 2.88 3.07 1h8yA1 ASN 38 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 1h8yA1 ASN 38 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1h8yA1 ASN 38 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 1h8yA1 GLY 39 H -0.13 0.29 0.16 -0.55 8.43 8.20 1h8yA1 GLY 39 HA2 -0.19 0.05 0.37 -0.51 4.01 3.74 1h8yA1 GLY 39 HA3 -0.06 0.16 0.50 -0.51 4.01 4.09 1h8yA1 VAL 40 H -0.32 0.64 0.35 -0.55 8.24 8.36 1h8yA1 VAL 40 HA -0.14 0.04 0.83 -0.75 4.13 4.10 1h8yA1 VAL 40 HB -0.07 -0.00 -0.14 -0.04 2.12 1.86 1h8yA1 VAL 40 HG13 -0.08 0.04 -0.13 -0.04 0.97 0.76 1h8yA1 VAL 40 HG23 0.07 -0.05 -0.05 -0.04 0.95 0.88 1h8yA1 PHE 41 H 0.38 0.03 0.23 -0.55 8.34 8.43 1h8yA1 PHE 41 HA 0.36 0.33 1.01 -0.75 4.62 5.56 1h8yA1 PHE 41 HB2 0.63 0.01 -0.06 -0.04 3.15 3.69 1h8yA1 PHE 41 HB3 0.41 -0.11 0.03 -0.04 3.06 3.36 1h8yA1 PHE 41 HD2 -0.14 -0.01 -0.13 -0.04 7.28 6.96 1h8yA1 PHE 41 HE2 -0.14 0.01 -0.16 -0.04 7.38 7.06 1h8yA1 PHE 41 HZ -0.31 0.02 -0.14 -0.04 7.32 6.86 1h8yA1 VAL 42 H -0.03 0.74 0.32 -0.55 8.24 8.72 1h8yA1 VAL 42 HA 0.10 0.30 1.10 -0.75 4.13 4.88 1h8yA1 VAL 42 HB 0.08 0.02 0.14 -0.04 2.12 2.32 1h8yA1 VAL 42 HG13 0.07 0.01 -0.18 -0.04 0.97 0.82 1h8yA1 VAL 42 HG23 0.12 -0.03 -0.18 -0.04 0.95 0.81 1h8yA1 LEU 43 H 0.11 0.64 0.30 -0.55 8.37 8.88 1h8yA1 LEU 43 HA -0.09 0.34 1.08 -0.75 4.35 4.92 1h8yA1 LEU 43 HB2 -0.55 -0.04 -0.13 -0.04 1.64 0.87 1h8yA1 LEU 43 HB3 0.18 -0.06 0.09 -0.04 1.64 1.81 1h8yA1 LEU 43 HG 0.19 0.03 -0.25 -0.04 1.64 1.57 1h8yA1 LEU 43 HD13 0.07 0.04 -0.11 -0.04 0.93 0.89 1h8yA1 LEU 43 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.78 1h8yA1 CYS 44 H 0.17 0.67 0.29 -0.55 8.50 9.08 1h8yA1 CYS 44 HA 0.15 0.33 1.08 -0.75 4.58 5.39 1h8yA1 CYS 44 HB2 0.24 -0.11 -0.17 -0.04 2.97 2.89 1h8yA1 CYS 44 HB3 0.11 0.15 -0.22 -0.04 2.97 2.97 1h8yA1 LYS 45 H 0.11 0.56 0.31 -0.55 8.42 8.85 1h8yA1 LYS 45 HA -0.21 0.18 1.00 -0.75 4.32 4.54 1h8yA1 LYS 45 HB2 0.25 -0.02 0.08 -0.04 1.87 2.14 1h8yA1 LYS 45 HB3 0.08 0.02 0.25 -0.04 1.79 2.10 1h8yA1 LYS 45 HG2 -0.11 -0.01 -0.10 -0.04 1.46 1.20 1h8yA1 LYS 45 HG3 -0.44 0.02 0.09 -0.04 1.46 1.10 1h8yA1 LYS 45 HD2 0.22 0.01 0.02 -0.04 1.69 1.89 1h8yA1 LYS 45 HD3 0.07 -0.02 0.03 -0.04 1.68 1.72 1h8yA1 LYS 45 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1h8yA1 LYS 45 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1h8yA1 SER 46 H -0.32 0.85 0.38 -0.55 8.46 8.83 1h8yA1 SER 46 HA -0.13 -0.03 0.49 -0.75 4.49 4.07 1h8yA1 SER 46 HB2 -0.02 0.27 0.19 -0.04 3.95 4.36 1h8yA1 SER 46 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1h8yA1 SER 47 H 0.07 0.62 -0.15 -0.55 8.46 8.45 1h8yA1 SER 47 HA 0.12 0.16 0.54 -0.75 4.49 4.55 1h8yA1 SER 47 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.99 1h8yA1 SER 47 HB3 0.03 0.17 -0.23 -0.04 3.93 3.86 1h8yA1 SER 48 H -0.11 0.25 0.07 -0.55 8.46 8.13 1h8yA1 SER 48 HA -0.00 0.08 0.29 -0.75 4.49 4.11 1h8yA1 SER 48 HB2 -0.04 0.00 0.14 -0.04 3.95 4.01 1h8yA1 SER 48 HB3 -0.12 0.02 -0.00 -0.04 3.93 3.78 1h8yA1 LYS 49 H -0.00 0.05 -0.64 -0.55 8.42 7.27 1h8yA1 LYS 49 HA 0.00 0.11 0.67 -0.75 4.32 4.34 1h8yA1 LYS 49 HB2 0.01 0.02 -0.04 -0.04 1.87 1.81 1h8yA1 LYS 49 HB3 0.01 0.02 0.10 -0.04 1.79 1.87 1h8yA1 LYS 49 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.40 1h8yA1 LYS 49 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.29 1h8yA1 LYS 49 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1h8yA1 LYS 49 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1h8yA1 LYS 49 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1h8yA1 LYS 49 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1h8yA1 SER 50 H 0.04 0.30 -0.27 -0.55 8.46 7.99 1h8yA1 SER 50 HA 0.04 0.19 0.89 -0.75 4.49 4.85 1h8yA1 SER 50 HB2 0.04 0.24 0.33 -0.04 3.95 4.52 1h8yA1 SER 50 HB3 0.05 0.00 0.26 -0.04 3.93 4.20 1h8yA1 CYS 51 H 0.05 0.73 0.20 -0.55 8.50 8.92 1h8yA1 CYS 51 HA 0.11 0.24 1.13 -0.75 4.58 5.31 1h8yA1 CYS 51 HB2 0.05 0.04 0.01 -0.04 2.97 3.03 1h8yA1 CYS 51 HB3 0.08 -0.03 -0.06 -0.04 2.97 2.92 1h8yA1 ALA 52 H 0.17 0.70 0.45 -0.55 8.40 9.18 1h8yA1 ALA 52 HA 0.04 0.26 1.00 -0.75 4.34 4.88 1h8yA1 ALA 52 HB3 0.11 -0.00 0.10 -0.04 1.41 1.57 1h8yA1 THR 53 H -0.03 0.53 0.42 -0.55 8.28 8.65 1h8yA1 THR 53 HA 0.45 0.42 0.86 -0.75 4.39 5.36 1h8yA1 THR 53 HB 0.12 0.10 -0.22 -0.04 4.32 4.27 1h8yA1 THR 53 HG23 0.04 -0.00 -0.36 -0.04 1.22 0.85 1h8yA1 ASN 54 H 0.30 0.22 0.30 -0.55 8.53 8.80 1h8yA1 ASN 54 HA 0.01 0.19 0.88 -0.75 4.76 5.08 1h8yA1 ASN 54 HB2 -0.01 0.03 0.10 -0.04 2.88 2.97 1h8yA1 ASN 54 HB3 0.38 -0.05 0.03 -0.04 2.79 3.11 1h8yA1 ASN 54 HD21 -0.92 0.46 0.11 -0.04 7.03 6.64 1h8yA1 ASN 54 HD22 -0.67 -0.03 -0.02 -0.04 7.74 6.99 1h8yA1 ASN 55 H 0.04 0.08 -0.01 -0.55 8.53 8.09 1h8yA1 ASN 55 HA -0.03 0.19 0.77 -0.75 4.76 4.93 1h8yA1 ASN 55 HB2 -0.13 0.17 -0.05 -0.04 2.88 2.83 1h8yA1 ASN 55 HB3 -0.06 -0.06 0.20 -0.04 2.79 2.83 1h8yA1 ASN 55 HD21 -0.04 0.04 0.00 -0.04 7.03 6.99 1h8yA1 ASN 55 HD22 -0.09 0.13 0.02 -0.04 7.74 7.76 1h8yA1 LEU 56 H -0.01 0.26 0.03 -0.55 8.37 8.10 1h8yA1 LEU 56 HA 0.02 0.08 0.11 -0.75 4.35 3.80 1h8yA1 LEU 56 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 1h8yA1 LEU 56 HB3 0.00 0.07 -0.20 -0.04 1.64 1.47 1h8yA1 LEU 56 HG -0.00 -0.05 -0.08 -0.04 1.64 1.46 1h8yA1 LEU 56 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 1h8yA1 LEU 56 HD23 0.01 0.03 -0.13 -0.04 0.89 0.76 1h8yA1 ALA 57 H -0.00 0.10 -0.07 -0.55 8.40 7.88 1h8yA1 ALA 57 HA 0.00 0.13 0.58 -0.75 4.34 4.30 1h8yA1 ALA 57 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1h8yA1 ARG 58 H 0.00 0.08 -0.24 -0.55 8.46 7.75 1h8yA1 ARG 58 HA 0.05 0.11 0.35 -0.75 4.34 4.09 1h8yA1 ARG 58 HB2 -0.00 -0.00 -0.00 -0.04 1.90 1.86 1h8yA1 ARG 58 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 1h8yA1 ARG 58 HG2 0.06 0.01 -0.12 -0.04 1.67 1.57 1h8yA1 ARG 58 HG3 0.14 0.04 -0.05 -0.04 1.67 1.76 1h8yA1 ARG 58 HD2 -0.05 0.02 -0.20 -0.04 3.22 2.96 1h8yA1 ARG 58 HD3 -0.11 -0.03 -0.45 -0.04 3.22 2.59 1h8yA1 ALA 59 H 0.03 0.39 -0.26 -0.55 8.40 8.02 1h8yA1 ALA 59 HA 0.08 -0.04 0.21 -0.75 4.34 3.85 1h8yA1 ALA 59 HB3 0.06 0.05 0.03 -0.04 1.41 1.50 1h8yA1 SER 60 H 0.04 0.37 -0.51 -0.55 8.46 7.81 1h8yA1 SER 60 HA 0.06 0.01 0.68 -0.75 4.49 4.48 1h8yA1 SER 60 HB2 0.02 0.11 0.04 -0.04 3.95 4.07 1h8yA1 SER 60 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 1h8yA1 LYS 61 H 0.05 0.33 -0.21 -0.55 8.42 8.04 1h8yA1 LYS 61 HA -0.06 0.02 0.61 -0.75 4.32 4.13 1h8yA1 LYS 61 HB2 -0.04 -0.00 0.04 -0.04 1.87 1.83 1h8yA1 LYS 61 HB3 0.03 0.09 0.17 -0.04 1.79 2.04 1h8yA1 LYS 61 HG2 -0.75 0.02 -0.30 -0.04 1.46 0.40 1h8yA1 LYS 61 HG3 -0.29 -0.00 -0.04 -0.04 1.46 1.09 1h8yA1 LYS 61 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.51 1h8yA1 LYS 61 HD3 0.09 -0.06 -0.07 -0.04 1.68 1.60 1h8yA1 LYS 61 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.84 1h8yA1 LYS 61 HE3 0.03 0.00 -0.08 -0.04 2.99 2.91 1h8yA1 GLU 62 H -0.15 0.13 0.10 -0.55 8.60 8.14 1h8yA1 GLU 62 HA 0.08 0.14 0.08 -0.75 4.29 3.84 1h8yA1 GLU 62 HB2 -0.04 0.03 -0.03 -0.04 2.09 2.01 1h8yA1 GLU 62 HB3 0.04 -0.08 -0.43 -0.04 1.99 1.47 1h8yA1 GLU 62 HG2 0.02 -0.09 -0.18 -0.04 2.34 2.05 1h8yA1 GLU 62 HG3 -0.02 0.07 -0.00 -0.04 2.34 2.35 1h8yA1 TYR 63 H 0.39 0.73 0.21 -0.55 8.29 9.06 1h8yA1 TYR 63 HA 0.11 0.22 0.94 -0.75 4.56 5.08 1h8yA1 TYR 63 HB2 0.23 0.04 -0.08 -0.04 3.06 3.20 1h8yA1 TYR 63 HB3 0.12 -0.03 0.02 -0.04 2.98 3.06 1h8yA1 TYR 63 HD2 -0.06 0.03 -0.08 -0.04 7.15 7.00 1h8yA1 TYR 63 HE2 -0.08 0.04 -0.12 -0.04 6.85 6.64 1h8yA1 LEU 64 H 0.32 0.11 0.13 -0.55 8.37 8.39 1h8yA1 LEU 64 HA 0.23 0.40 0.32 -0.75 4.35 4.54 1h8yA1 LEU 64 HB2 0.16 0.05 0.09 -0.04 1.64 1.90 1h8yA1 LEU 64 HB3 0.23 -0.11 0.10 -0.04 1.64 1.82 1h8yA1 LEU 64 HG 0.18 -0.09 0.05 -0.04 1.64 1.74 1h8yA1 LEU 64 HD13 0.07 0.05 -0.21 -0.04 0.93 0.80 1h8yA1 LEU 64 HD23 0.06 -0.06 -0.02 -0.04 0.89 0.84 1h8yA1 PRO 65 HA -0.07 0.09 0.49 -0.51 4.44 4.44 1h8yA1 PRO 65 HB2 0.16 -0.07 -0.16 -0.04 2.28 2.18 1h8yA1 PRO 65 HB3 0.09 0.01 -0.05 -0.04 2.02 2.03 1h8yA1 PRO 65 HG2 0.28 0.06 0.08 -0.04 2.03 2.40 1h8yA1 PRO 65 HG3 0.35 -0.03 -0.08 -0.04 2.03 2.24 1h8yA1 PRO 65 HD2 0.21 0.18 0.20 -0.04 3.68 4.23 1h8yA1 PRO 65 HD3 0.23 0.10 -0.10 -0.04 3.65 3.84 1h8yA1 ALA 66 H 0.24 0.38 0.03 -0.55 8.40 8.51 1h8yA1 ALA 66 HA 0.23 0.19 0.36 -0.75 4.34 4.36 1h8yA1 ALA 66 HB3 0.24 0.03 -0.03 -0.04 1.41 1.61 1h8yA1 SER 67 H 0.21 0.05 0.22 -0.55 8.46 8.39 1h8yA1 SER 67 HA 0.14 0.04 0.27 -0.75 4.49 4.19 1h8yA1 SER 67 HB2 0.14 0.31 0.14 -0.04 3.95 4.49 1h8yA1 SER 67 HB3 0.04 0.01 0.15 -0.04 3.93 4.09 1h8yA1 THR 68 H 0.01 0.40 -0.33 -0.55 8.28 7.82 1h8yA1 THR 68 HA -0.05 0.14 0.44 -0.75 4.39 4.16 1h8yA1 THR 68 HB -0.19 -0.04 0.04 -0.04 4.32 4.09 1h8yA1 THR 68 HG23 -0.18 0.02 -0.16 -0.04 1.22 0.86 1h8yA1 PHE 69 H 0.07 0.50 -0.53 -0.55 8.34 7.82 1h8yA1 PHE 69 HA -0.25 0.05 0.28 -0.75 4.62 3.95 1h8yA1 PHE 69 HB2 -0.03 0.03 -0.03 -0.04 3.15 3.08 1h8yA1 PHE 69 HB3 -0.59 0.06 -0.10 -0.04 3.06 2.39 1h8yA1 PHE 69 HD2 -1.00 0.03 -0.14 -0.04 7.28 6.13 1h8yA1 PHE 69 HE2 -0.49 0.03 -0.10 -0.04 7.38 6.78 1h8yA1 PHE 69 HZ 0.03 0.03 -0.12 -0.04 7.32 7.23 1h8yA1 LYS 70 H -0.32 0.57 -0.51 -0.55 8.42 7.61 1h8yA1 LYS 70 HA -0.81 -0.02 0.44 -0.75 4.32 3.18 1h8yA1 LYS 70 HB2 -0.42 0.18 0.05 -0.04 1.87 1.64 1h8yA1 LYS 70 HB3 -0.99 -0.07 0.03 -0.04 1.79 0.72 1h8yA1 LYS 70 HG2 -1.42 -0.09 -0.07 -0.04 1.46 -0.16 1h8yA1 LYS 70 HG3 -0.47 0.04 0.03 -0.04 1.46 1.02 1h8yA1 LYS 70 HD2 -0.30 0.13 0.09 -0.04 1.69 1.56 1h8yA1 LYS 70 HD3 -0.88 -0.01 0.01 -0.04 1.68 0.76 1h8yA1 LYS 70 HE2 -0.14 -0.03 -0.41 -0.04 2.99 2.37 1h8yA1 LYS 70 HE3 -0.44 -0.07 -0.19 -0.04 2.99 2.26 1h8yA1 ILE 71 H -0.27 0.46 -0.44 -0.55 8.25 7.45 1h8yA1 ILE 71 HA -0.07 0.07 0.33 -0.75 4.18 3.75 1h8yA1 ILE 71 HB 0.06 0.09 0.08 -0.04 1.89 2.09 1h8yA1 ILE 71 HG12 0.04 0.01 -0.08 -0.04 1.49 1.42 1h8yA1 ILE 71 HG13 -0.06 -0.06 -0.04 -0.04 1.21 1.01 1h8yA1 ILE 71 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.88 1h8yA1 ILE 71 HD13 0.06 0.02 -0.03 -0.04 0.88 0.89 1h8yA1 PRO 72 HA 0.07 0.05 0.37 -0.51 4.44 4.41 1h8yA1 PRO 72 HB2 -0.53 0.01 -0.09 -0.04 2.28 1.63 1h8yA1 PRO 72 HB3 -0.49 0.05 0.01 -0.04 2.02 1.55 1h8yA1 PRO 72 HG2 -1.85 0.15 0.04 -0.04 2.03 0.34 1h8yA1 PRO 72 HG3 -1.58 0.02 -0.02 -0.04 2.03 0.42 1h8yA1 PRO 72 HD2 -0.48 0.07 0.01 -0.04 3.68 3.24 1h8yA1 PRO 72 HD3 -0.30 0.13 0.06 -0.04 3.65 3.50 1h8yA1 SER 73 H -0.78 0.46 -0.49 -0.55 8.46 7.10 1h8yA1 SER 73 HA -0.29 -0.00 0.23 -0.75 4.49 3.67 1h8yA1 SER 73 HB2 -0.83 0.06 -0.01 -0.04 3.95 3.12 1h8yA1 SER 73 HB3 -0.45 0.04 0.03 -0.04 3.93 3.51 1h8yA1 ALA 74 H -0.11 0.68 -0.16 -0.55 8.40 8.27 1h8yA1 ALA 74 HA 0.09 -0.03 0.49 -0.75 4.34 4.14 1h8yA1 ALA 74 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 1h8yA1 ILE 75 H -0.04 0.49 -0.25 -0.55 8.25 7.90 1h8yA1 ILE 75 HA -0.02 0.02 0.32 -0.75 4.18 3.74 1h8yA1 ILE 75 HB 0.06 0.12 0.09 -0.04 1.89 2.11 1h8yA1 ILE 75 HG12 -0.07 -0.02 -0.07 -0.04 1.49 1.28 1h8yA1 ILE 75 HG13 -0.03 0.10 -0.00 -0.04 1.21 1.23 1h8yA1 ILE 75 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.65 1h8yA1 ILE 75 HD13 -0.16 -0.02 -0.15 -0.04 0.88 0.51 1h8yA1 ILE 76 H -0.06 0.64 -0.14 -0.55 8.25 8.14 1h8yA1 ILE 76 HA -0.45 0.02 0.31 -0.75 4.18 3.30 1h8yA1 ILE 76 HB -0.14 0.07 0.08 -0.04 1.89 1.86 1h8yA1 ILE 76 HG12 -0.59 -0.04 -0.04 -0.04 1.49 0.78 1h8yA1 ILE 76 HG13 0.01 0.15 0.03 -0.04 1.21 1.36 1h8yA1 ILE 76 HG23 -0.29 -0.02 -0.14 -0.04 0.93 0.45 1h8yA1 ILE 76 HD13 -0.11 -0.03 -0.18 -0.04 0.88 0.52 1h8yA1 GLY 77 H -0.07 0.66 -0.19 -0.55 8.43 8.29 1h8yA1 GLY 77 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.81 1h8yA1 GLY 77 HA3 -0.02 0.07 0.21 -0.51 4.01 3.76 1h8yA1 LEU 78 H -0.03 0.58 -0.24 -0.55 8.37 8.14 1h8yA1 LEU 78 HA -0.01 0.23 0.71 -0.75 4.35 4.53 1h8yA1 LEU 78 HB2 -0.02 0.13 0.15 -0.04 1.64 1.85 1h8yA1 LEU 78 HB3 -0.02 -0.10 -0.05 -0.04 1.64 1.44 1h8yA1 LEU 78 HG 0.01 0.05 -0.02 -0.04 1.64 1.64 1h8yA1 LEU 78 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1h8yA1 LEU 78 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.63 1h8yA1 GLU 79 H -0.08 0.66 -0.01 -0.55 8.60 8.63 1h8yA1 GLU 79 HA -0.00 -0.04 0.42 -0.75 4.29 3.91 1h8yA1 GLU 79 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 1h8yA1 GLU 79 HB3 -0.28 0.06 0.11 -0.04 1.99 1.84 1h8yA1 GLU 79 HG2 0.18 0.10 0.06 -0.04 2.34 2.64 1h8yA1 GLU 79 HG3 0.14 0.03 0.02 -0.04 2.34 2.48 1h8yA1 THR 80 H -0.07 0.52 -0.18 -0.55 8.28 8.01 1h8yA1 THR 80 HA 0.06 0.10 0.59 -0.75 4.39 4.39 1h8yA1 THR 80 HB 0.05 0.00 0.12 -0.04 4.32 4.44 1h8yA1 THR 80 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 1h8yA1 GLY 81 H -0.01 0.32 -0.62 -0.55 8.43 7.58 1h8yA1 GLY 81 HA2 -0.00 0.14 0.26 -0.51 4.01 3.91 1h8yA1 GLY 81 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 1h8yA1 VAL 82 H 0.00 0.07 -0.32 -0.55 8.24 7.44 1h8yA1 VAL 82 HA 0.01 0.02 0.35 -0.75 4.13 3.76 1h8yA1 VAL 82 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1h8yA1 VAL 82 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1h8yA1 VAL 82 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 1h8yA1 ILE 83 H 0.00 0.69 -0.19 -0.55 8.25 8.20 1h8yA1 ILE 83 HA -0.01 0.09 0.77 -0.75 4.18 4.28 1h8yA1 ILE 83 HB 0.02 -0.01 -0.26 -0.04 1.89 1.60 1h8yA1 ILE 83 HG12 0.23 0.03 -0.11 -0.04 1.49 1.60 1h8yA1 ILE 83 HG13 0.05 -0.06 -0.24 -0.04 1.21 0.91 1h8yA1 ILE 83 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 1h8yA1 ILE 83 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 1h8yA1 LYS 84 H -0.07 0.08 0.06 -0.55 8.42 7.93 1h8yA1 LYS 84 HA -0.02 0.24 0.40 -0.75 4.32 4.18 1h8yA1 LYS 84 HB2 -0.04 0.06 0.09 -0.04 1.87 1.94 1h8yA1 LYS 84 HB3 -0.05 -0.13 0.05 -0.04 1.79 1.63 1h8yA1 LYS 84 HG2 -0.01 -0.04 -0.15 -0.04 1.46 1.22 1h8yA1 LYS 84 HG3 -0.01 0.08 0.05 -0.04 1.46 1.54 1h8yA1 LYS 84 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.65 1h8yA1 LYS 84 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 1h8yA1 LYS 84 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1h8yA1 LYS 84 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 1h8yA1 ASN 85 H -0.06 0.22 0.03 -0.55 8.53 8.18 1h8yA1 ASN 85 HA -0.04 0.18 0.36 -0.75 4.76 4.52 1h8yA1 ASN 85 HB2 -0.04 -0.10 0.17 -0.04 2.88 2.87 1h8yA1 ASN 85 HB3 -0.01 0.31 0.02 -0.04 2.79 3.07 1h8yA1 ASN 85 HD21 0.08 0.02 -0.10 -0.04 7.03 6.99 1h8yA1 ASN 85 HD22 0.04 0.11 -0.09 -0.04 7.74 7.76 1h8yA1 GLU 86 H -0.15 0.21 0.11 -0.55 8.60 8.23 1h8yA1 GLU 86 HA -0.09 0.12 0.35 -0.75 4.29 3.92 1h8yA1 GLU 86 HB2 -0.14 0.04 0.12 -0.04 2.09 2.08 1h8yA1 GLU 86 HB3 -0.13 0.02 0.12 -0.04 1.99 1.95 1h8yA1 GLU 86 HG2 -1.05 0.02 -0.27 -0.04 2.34 1.00 1h8yA1 GLU 86 HG3 -0.36 0.05 -0.07 -0.04 2.34 1.92 1h8yA1 HIS 87 H -0.18 0.05 -0.31 -0.55 8.41 7.43 1h8yA1 HIS 87 HA -0.02 0.25 0.93 -0.75 4.63 5.03 1h8yA1 HIS 87 HB2 -0.03 0.00 0.00 -0.04 3.26 3.20 1h8yA1 HIS 87 HB3 -0.02 0.03 0.13 -0.04 3.20 3.29 1h8yA1 HIS 87 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.89 1h8yA1 HIS 87 HE1 0.00 0.03 -0.04 -0.04 7.75 7.70 1h8yA1 GLN 88 H -0.09 0.30 -0.29 -0.55 8.47 7.85 1h8yA1 GLN 88 HA -0.15 -0.00 0.34 -0.75 4.36 3.79 1h8yA1 GLN 88 HB2 -0.18 -0.18 0.15 -0.04 2.15 1.90 1h8yA1 GLN 88 HB3 -0.26 0.02 0.07 -0.04 2.02 1.82 1h8yA1 GLN 88 HG2 -0.86 -0.02 -0.09 -0.04 2.40 1.39 1h8yA1 GLN 88 HG3 -1.04 0.11 -0.59 -0.04 2.39 0.83 1h8yA1 GLN 88 HE21 -0.16 -0.03 0.10 -0.04 6.97 6.83 1h8yA1 GLN 88 HE22 -0.40 0.46 0.09 -0.04 7.69 7.80 1h8yA1 VAL 89 H -0.19 0.11 0.22 -0.55 8.24 7.83 1h8yA1 VAL 89 HA -0.12 0.21 0.86 -0.75 4.13 4.32 1h8yA1 VAL 89 HB -0.06 -0.04 0.15 -0.04 2.12 2.13 1h8yA1 VAL 89 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.73 1h8yA1 VAL 89 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 1h8yA1 PHE 90 H 0.08 0.85 0.21 -0.55 8.34 8.93 1h8yA1 PHE 90 HA -0.01 0.16 0.90 -0.75 4.62 4.92 1h8yA1 PHE 90 HB2 -0.03 -0.03 0.22 -0.04 3.15 3.27 1h8yA1 PHE 90 HB3 -0.05 0.01 0.10 -0.04 3.06 3.09 1h8yA1 PHE 90 HD2 -0.07 0.07 -0.13 -0.04 7.28 7.11 1h8yA1 PHE 90 HE2 -0.12 -0.03 -0.14 -0.04 7.38 7.05 1h8yA1 PHE 90 HZ -0.15 -0.02 -0.10 -0.04 7.32 7.02 1h8yA1 LYS 91 H 0.08 0.21 -0.06 -0.55 8.42 8.10 1h8yA1 LYS 91 HA 0.15 -0.03 0.62 -0.75 4.32 4.31 1h8yA1 LYS 91 HB2 0.07 0.09 -0.12 -0.04 1.87 1.87 1h8yA1 LYS 91 HB3 0.05 0.00 0.03 -0.04 1.79 1.83 1h8yA1 LYS 91 HG2 0.05 -0.01 0.11 -0.04 1.46 1.57 1h8yA1 LYS 91 HG3 0.06 -0.00 -0.01 -0.04 1.46 1.47 1h8yA1 LYS 91 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1h8yA1 LYS 91 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 1h8yA1 LYS 91 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 1h8yA1 LYS 91 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 1h8yA1 TRP 92 H 0.31 0.06 0.06 -0.55 7.97 7.86 1h8yA1 TRP 92 HA 0.07 0.15 0.68 -0.75 4.62 4.76 1h8yA1 TRP 92 HB2 0.08 0.35 -0.17 -0.04 3.23 3.45 1h8yA1 TRP 92 HB3 0.06 -0.07 -0.10 -0.04 3.23 3.08 1h8yA1 TRP 92 HD1 0.08 0.01 0.06 -0.04 7.22 7.33 1h8yA1 TRP 92 HE1 0.08 0.59 -0.17 -0.04 10.20 10.66 1h8yA1 TRP 92 HE3 0.05 -0.05 -0.22 -0.04 7.59 7.32 1h8yA1 TRP 92 HZ2 0.05 0.03 -0.49 -0.04 7.44 6.99 1h8yA1 TRP 92 HZ3 0.04 0.02 -0.07 -0.04 7.13 7.08 1h8yA1 TRP 92 HH2 0.04 0.02 -0.08 -0.04 7.19 7.12 1h8yA1 ASP 93 H 0.20 0.19 0.13 -0.55 8.40 8.37 1h8yA1 ASP 93 HA -0.17 0.16 0.37 -0.75 4.63 4.23 1h8yA1 ASP 93 HB2 -0.08 0.03 0.13 -0.04 2.71 2.75 1h8yA1 ASP 93 HB3 0.00 0.05 0.05 -0.04 2.70 2.77 1h8yA1 GLY 94 H -2.74 0.07 -0.38 -0.55 8.43 4.83 1h8yA1 GLY 94 HA2 -2.53 0.01 0.17 -0.51 4.01 1.15 1h8yA1 GLY 94 HA3 -0.79 0.19 0.66 -0.51 4.01 3.56 1h8yA1 LYS 95 H -0.17 -0.02 -0.32 -0.55 8.42 7.36 1h8yA1 LYS 95 HA 0.07 0.16 0.44 -0.75 4.32 4.23 1h8yA1 LYS 95 HB2 0.14 -0.08 -0.06 -0.04 1.87 1.82 1h8yA1 LYS 95 HB3 0.12 0.09 -0.18 -0.04 1.79 1.79 1h8yA1 LYS 95 HG2 0.02 0.03 -0.06 -0.04 1.46 1.41 1h8yA1 LYS 95 HG3 -0.04 0.01 -0.15 -0.04 1.46 1.24 1h8yA1 LYS 95 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 1h8yA1 LYS 95 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 1h8yA1 LYS 95 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1h8yA1 LYS 95 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1h8yA1 PRO 96 HA 0.27 -0.03 0.17 -0.51 4.44 4.33 1h8yA1 PRO 96 HB2 0.11 -0.01 0.08 -0.04 2.28 2.42 1h8yA1 PRO 96 HB3 0.11 0.06 0.08 -0.04 2.02 2.22 1h8yA1 PRO 96 HG2 0.09 0.02 0.08 -0.04 2.03 2.18 1h8yA1 PRO 96 HG3 0.15 0.06 0.09 -0.04 2.03 2.29 1h8yA1 PRO 96 HD2 0.11 0.08 0.15 -0.04 3.68 3.97 1h8yA1 PRO 96 HD3 0.13 0.21 0.27 -0.04 3.65 4.22 1h8yA1 ARG 97 H 0.11 0.12 0.08 -0.55 8.46 8.21 1h8yA1 ARG 97 HA 0.21 0.18 0.77 -0.75 4.34 4.75 1h8yA1 ARG 97 HB2 0.08 0.04 -0.03 -0.04 1.90 1.95 1h8yA1 ARG 97 HB3 0.46 -0.14 0.15 -0.04 1.80 2.22 1h8yA1 ARG 97 HG2 0.27 0.01 0.04 -0.04 1.67 1.94 1h8yA1 ARG 97 HG3 0.33 0.22 -0.23 -0.04 1.67 1.95 1h8yA1 ARG 97 HD2 -0.20 0.10 -0.13 -0.04 3.22 2.95 1h8yA1 ARG 97 HD3 0.25 -0.10 -0.01 -0.04 3.22 3.32 1h8yA1 ALA 98 H 0.30 0.13 0.14 -0.55 8.40 8.42 1h8yA1 ALA 98 HA -0.02 0.13 0.39 -0.75 4.34 4.09 1h8yA1 ALA 98 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 1h8yA1 MET 99 H -0.53 0.11 -0.15 -0.55 8.47 7.35 1h8yA1 MET 99 HA -0.40 0.24 0.89 -0.75 4.52 4.50 1h8yA1 MET 99 HB2 -1.86 -0.06 0.02 -0.04 2.15 0.22 1h8yA1 MET 99 HB3 -0.69 -0.02 0.06 -0.04 2.03 1.33 1h8yA1 MET 99 HG2 -0.62 0.14 -0.18 -0.04 2.63 1.93 1h8yA1 MET 99 HG3 -2.00 -0.07 -0.10 -0.04 2.56 0.35 1h8yA1 MET 99 HE3 -0.03 0.00 -0.00 -0.04 2.10 2.02 1h8yA1 LYS 100 H -0.24 0.23 0.12 -0.55 8.42 7.98 1h8yA1 LYS 100 HA -0.20 0.12 0.35 -0.75 4.32 3.83 1h8yA1 LYS 100 HB2 -0.12 0.01 0.12 -0.04 1.87 1.84 1h8yA1 LYS 100 HB3 -0.11 0.07 0.11 -0.04 1.79 1.82 1h8yA1 LYS 100 HG2 -0.07 0.05 0.01 -0.04 1.46 1.41 1h8yA1 LYS 100 HG3 -0.11 -0.04 -0.06 -0.04 1.46 1.20 1h8yA1 LYS 100 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 1h8yA1 LYS 100 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.59 1h8yA1 LYS 100 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.92 1h8yA1 LYS 100 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 1h8yA1 GLN 101 H -0.29 0.06 -0.27 -0.55 8.47 7.42 1h8yA1 GLN 101 HA -0.07 0.15 0.43 -0.75 4.36 4.11 1h8yA1 GLN 101 HB2 -0.02 0.05 0.07 -0.04 2.15 2.21 1h8yA1 GLN 101 HB3 -0.14 -0.07 0.06 -0.04 2.02 1.84 1h8yA1 GLN 101 HG2 0.15 0.05 -0.45 -0.04 2.40 2.11 1h8yA1 GLN 101 HG3 0.11 0.04 -0.06 -0.04 2.39 2.44 1h8yA1 GLN 101 HE21 -0.45 0.03 -0.02 -0.04 6.97 6.49 1h8yA1 GLN 101 HE22 -1.46 -0.08 -0.10 -0.04 7.69 6.01 1h8yA1 TRP 102 H -0.18 0.30 -0.41 -0.55 7.97 7.14 1h8yA1 TRP 102 HA -0.10 0.19 0.68 -0.75 4.62 4.64 1h8yA1 TRP 102 HB2 -0.13 0.05 0.05 -0.04 3.23 3.16 1h8yA1 TRP 102 HB3 -0.09 -0.04 0.15 -0.04 3.23 3.21 1h8yA1 TRP 102 HD1 -0.02 0.07 -0.32 -0.04 7.22 6.91 1h8yA1 TRP 102 HE1 0.03 0.70 -0.07 -0.04 10.20 10.82 1h8yA1 TRP 102 HE3 -0.00 -0.02 0.12 -0.04 7.59 7.64 1h8yA1 TRP 102 HZ2 0.05 0.22 0.12 -0.04 7.44 7.79 1h8yA1 TRP 102 HZ3 0.03 -0.03 0.12 -0.04 7.13 7.21 1h8yA1 TRP 102 HH2 0.04 0.07 0.09 -0.04 7.19 7.35 1h8yA1 GLU 103 H -0.26 0.34 -0.55 -0.55 8.60 7.58 1h8yA1 GLU 103 HA -1.65 0.08 0.55 -0.75 4.29 2.51 1h8yA1 GLU 103 HB2 -0.46 0.21 0.21 -0.04 2.09 2.00 1h8yA1 GLU 103 HB3 -1.27 -0.01 0.08 -0.04 1.99 0.75 1h8yA1 GLU 103 HG2 -0.61 0.04 -0.17 -0.04 2.34 1.56 1h8yA1 GLU 103 HG3 -0.30 0.05 -0.12 -0.04 2.34 1.92 1h8yA1 ARG 104 H -0.38 0.58 -0.04 -0.55 8.46 8.07 1h8yA1 ARG 104 HA 0.28 -0.00 0.43 -0.75 4.34 4.30 1h8yA1 ARG 104 HB2 0.08 -0.06 0.13 -0.04 1.90 2.01 1h8yA1 ARG 104 HB3 -0.02 0.15 -0.18 -0.04 1.80 1.71 1h8yA1 ARG 104 HG2 -0.02 -0.06 -0.39 -0.04 1.67 1.16 1h8yA1 ARG 104 HG3 0.05 0.25 -0.25 -0.04 1.67 1.69 1h8yA1 ARG 104 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 1h8yA1 ARG 104 HD3 -0.01 0.02 -0.14 -0.04 3.22 3.04 1h8yA1 ASP 105 H 0.20 0.09 0.16 -0.55 8.40 8.30 1h8yA1 ASP 105 HA 0.20 0.12 0.82 -0.75 4.63 5.02 1h8yA1 ASP 105 HB2 0.11 0.00 0.07 -0.04 2.71 2.85 1h8yA1 ASP 105 HB3 0.10 0.01 0.00 -0.04 2.70 2.78 1h8yA1 LEU 106 H 0.17 0.49 0.24 -0.55 8.37 8.73 1h8yA1 LEU 106 HA 0.11 0.13 0.87 -0.75 4.35 4.70 1h8yA1 LEU 106 HB2 0.17 0.01 0.12 -0.04 1.64 1.90 1h8yA1 LEU 106 HB3 0.13 -0.01 -0.03 -0.04 1.64 1.69 1h8yA1 LEU 106 HG 0.09 0.17 -0.51 -0.04 1.64 1.35 1h8yA1 LEU 106 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1h8yA1 LEU 106 HD23 0.09 0.03 -0.12 -0.04 0.89 0.86 1h8yA1 SER 107 H 0.11 0.10 0.15 -0.55 8.46 8.27 1h8yA1 SER 107 HA 0.08 0.32 0.69 -0.75 4.49 4.82 1h8yA1 SER 107 HB2 0.07 0.09 0.18 -0.04 3.95 4.25 1h8yA1 SER 107 HB3 0.07 0.09 0.13 -0.04 3.93 4.17 1h8yA1 LEU 108 H 0.11 0.33 0.15 -0.55 8.37 8.41 1h8yA1 LEU 108 HA 0.35 0.07 0.51 -0.75 4.35 4.52 1h8yA1 LEU 108 HB2 0.22 0.06 0.08 -0.04 1.64 1.96 1h8yA1 LEU 108 HB3 0.10 0.04 0.16 -0.04 1.64 1.90 1h8yA1 LEU 108 HG 0.12 0.02 -0.22 -0.04 1.64 1.53 1h8yA1 LEU 108 HD13 0.19 -0.01 -0.02 -0.04 0.93 1.05 1h8yA1 LEU 108 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 1h8yA1 ARG 109 H 0.09 0.14 0.00 -0.55 8.46 8.14 1h8yA1 ARG 109 HA 0.07 0.20 0.52 -0.75 4.34 4.37 1h8yA1 ARG 109 HB2 0.05 0.02 0.19 -0.04 1.90 2.12 1h8yA1 ARG 109 HB3 0.06 -0.12 0.09 -0.04 1.80 1.79 1h8yA1 ARG 109 HG2 0.05 -0.10 -0.17 -0.04 1.67 1.40 1h8yA1 ARG 109 HG3 0.04 0.27 0.15 -0.04 1.67 2.09 1h8yA1 ARG 109 HD2 0.02 0.04 0.10 -0.04 3.22 3.34 1h8yA1 ARG 109 HD3 0.03 -0.12 0.02 -0.04 3.22 3.11 1h8yA1 GLY 110 H 0.09 -0.03 -0.28 -0.55 8.43 7.67 1h8yA1 GLY 110 HA2 0.08 0.10 0.50 -0.51 4.01 4.18 1h8yA1 GLY 110 HA3 0.09 -0.04 0.30 -0.51 4.01 3.85 1h8yA1 ALA 111 H 0.12 0.60 -0.16 -0.55 8.40 8.41 1h8yA1 ALA 111 HA 0.03 0.01 0.33 -0.75 4.34 3.95 1h8yA1 ALA 111 HB3 -0.09 0.02 0.02 -0.04 1.41 1.31 1h8yA1 ILE 112 H 0.12 0.49 -0.25 -0.55 8.25 8.06 1h8yA1 ILE 112 HA -0.03 -0.01 0.58 -0.75 4.18 3.97 1h8yA1 ILE 112 HB 0.07 0.16 0.19 -0.04 1.89 2.27 1h8yA1 ILE 112 HG12 0.07 -0.08 -0.03 -0.04 1.49 1.40 1h8yA1 ILE 112 HG13 0.19 0.20 0.05 -0.04 1.21 1.61 1h8yA1 ILE 112 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1h8yA1 ILE 112 HD13 0.07 -0.03 -0.12 -0.04 0.88 0.77 1h8yA1 GLN 113 H 0.08 0.65 0.00 -0.55 8.47 8.65 1h8yA1 GLN 113 HA 0.08 0.04 0.42 -0.75 4.36 4.14 1h8yA1 GLN 113 HB2 0.07 0.19 0.21 -0.04 2.15 2.58 1h8yA1 GLN 113 HB3 0.08 -0.02 0.03 -0.04 2.02 2.06 1h8yA1 GLN 113 HG2 0.06 -0.07 0.00 -0.04 2.40 2.35 1h8yA1 GLN 113 HG3 0.07 -0.04 0.09 -0.04 2.39 2.47 1h8yA1 GLN 113 HE21 0.04 0.13 0.05 -0.04 6.97 7.15 1h8yA1 GLN 113 HE22 0.05 -0.08 0.04 -0.04 7.69 7.66 1h8yA1 VAL 114 H 0.12 0.43 -0.26 -0.55 8.24 7.97 1h8yA1 VAL 114 HA 0.19 0.15 0.73 -0.75 4.13 4.44 1h8yA1 VAL 114 HB 0.38 -0.12 0.03 -0.04 2.12 2.38 1h8yA1 VAL 114 HG13 0.13 0.04 -0.05 -0.04 0.97 1.04 1h8yA1 VAL 114 HG23 0.24 0.06 -0.14 -0.04 0.95 1.06 1h8yA1 SER 115 H 0.09 0.43 -0.76 -0.55 8.46 7.68 1h8yA1 SER 115 HA -0.05 0.06 0.32 -0.75 4.49 4.07 1h8yA1 SER 115 HB2 0.19 -0.07 0.18 -0.04 3.95 4.22 1h8yA1 SER 115 HB3 0.02 -0.07 0.10 -0.04 3.93 3.94 1h8yA1 ALA 116 H -0.09 0.56 -0.02 -0.55 8.40 8.30 1h8yA1 ALA 116 HA -2.22 0.05 0.29 -0.75 4.34 1.71 1h8yA1 ALA 116 HB3 -0.41 -0.01 0.10 -0.04 1.41 1.05 1h8yA1 VAL 117 H -2.00 0.21 0.32 -0.55 8.24 6.21 1h8yA1 VAL 117 HA -0.08 0.05 0.30 -0.75 4.13 3.65 1h8yA1 VAL 117 HB -0.46 -0.03 0.23 -0.04 2.12 1.81 1h8yA1 VAL 117 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 1h8yA1 VAL 117 HG23 0.10 0.05 0.09 -0.04 0.95 1.15 1h8yA1 PRO 118 HA -0.01 0.07 0.46 -0.51 4.44 4.44 1h8yA1 PRO 118 HB2 0.02 0.09 -0.00 -0.04 2.28 2.34 1h8yA1 PRO 118 HB3 0.05 0.06 0.12 -0.04 2.02 2.21 1h8yA1 PRO 118 HG2 -0.17 0.07 0.04 -0.04 2.03 1.92 1h8yA1 PRO 118 HG3 0.13 0.05 0.10 -0.04 2.03 2.26 1h8yA1 PRO 118 HD2 -1.29 0.02 0.12 -0.04 3.68 2.48 1h8yA1 PRO 118 HD3 -0.20 0.13 0.18 -0.04 3.65 3.71 1h8yA1 VAL 119 H -0.26 0.19 -0.34 -0.55 8.24 7.28 1h8yA1 VAL 119 HA -0.20 0.06 0.44 -0.75 4.13 3.67 1h8yA1 VAL 119 HB -0.42 0.18 0.12 -0.04 2.12 1.96 1h8yA1 VAL 119 HG13 -1.31 -0.01 -0.12 -0.04 0.97 -0.51 1h8yA1 VAL 119 HG23 -0.18 -0.00 0.01 -0.04 0.95 0.74 1h8yA1 PHE 120 H -0.02 0.48 -0.08 -0.55 8.34 8.17 1h8yA1 PHE 120 HA -0.17 0.03 0.52 -0.75 4.62 4.25 1h8yA1 PHE 120 HB2 -0.05 0.10 0.03 -0.04 3.15 3.19 1h8yA1 PHE 120 HB3 -0.24 -0.05 -0.01 -0.04 3.06 2.71 1h8yA1 PHE 120 HD2 -0.28 0.10 -0.08 -0.04 7.28 6.98 1h8yA1 PHE 120 HE2 -0.22 0.01 -0.23 -0.04 7.38 6.89 1h8yA1 PHE 120 HZ -0.17 0.03 -0.10 -0.04 7.32 7.03 1h8yA1 GLN 121 H 0.12 0.58 -0.11 -0.55 8.47 8.52 1h8yA1 GLN 121 HA 0.42 0.02 0.47 -0.75 4.36 4.51 1h8yA1 GLN 121 HB2 0.07 0.04 0.15 -0.04 2.15 2.37 1h8yA1 GLN 121 HB3 0.09 -0.07 0.03 -0.04 2.02 2.03 1h8yA1 GLN 121 HG2 0.05 0.20 0.11 -0.04 2.40 2.72 1h8yA1 GLN 121 HG3 0.17 0.10 -0.00 -0.04 2.39 2.62 1h8yA1 GLN 121 HE21 -0.04 -0.06 -0.02 -0.04 6.97 6.81 1h8yA1 GLN 121 HE22 -0.15 0.24 0.05 -0.04 7.69 7.79 1h8yA1 GLN 122 H 0.01 0.47 -0.22 -0.55 8.47 8.18 1h8yA1 GLN 122 HA 0.05 -0.01 0.39 -0.75 4.36 4.04 1h8yA1 GLN 122 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 1h8yA1 GLN 122 HB3 -0.02 0.15 0.20 -0.04 2.02 2.30 1h8yA1 GLN 122 HG2 0.04 -0.00 0.02 -0.04 2.40 2.41 1h8yA1 GLN 122 HG3 0.03 0.02 -0.12 -0.04 2.39 2.28 1h8yA1 GLN 122 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1h8yA1 GLN 122 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 1h8yA1 ILE 123 H -0.08 0.49 -0.14 -0.55 8.25 7.97 1h8yA1 ILE 123 HA -0.01 0.04 0.33 -0.75 4.18 3.78 1h8yA1 ILE 123 HB -0.18 0.06 0.14 -0.04 1.89 1.86 1h8yA1 ILE 123 HG12 -0.07 -0.04 -0.08 -0.04 1.49 1.26 1h8yA1 ILE 123 HG13 -0.14 0.02 -0.01 -0.04 1.21 1.04 1h8yA1 ILE 123 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1h8yA1 ILE 123 HD13 -0.86 -0.01 -0.18 -0.04 0.88 -0.22 1h8yA1 ALA 124 H 0.08 0.57 -0.21 -0.55 8.40 8.30 1h8yA1 ALA 124 HA 0.12 -0.03 0.26 -0.75 4.34 3.93 1h8yA1 ALA 124 HB3 0.27 0.04 0.11 -0.04 1.41 1.79 1h8yA1 ARG 125 H 0.11 0.50 -0.26 -0.55 8.46 8.26 1h8yA1 ARG 125 HA 0.11 -0.10 0.31 -0.75 4.34 3.90 1h8yA1 ARG 125 HB2 0.07 0.15 0.15 -0.04 1.90 2.22 1h8yA1 ARG 125 HB3 0.06 -0.04 0.03 -0.04 1.80 1.81 1h8yA1 ARG 125 HG2 0.09 -0.15 -0.01 -0.04 1.67 1.56 1h8yA1 ARG 125 HG3 0.11 0.16 -0.00 -0.04 1.67 1.89 1h8yA1 ARG 125 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1h8yA1 ARG 125 HD3 0.06 -0.08 -0.04 -0.04 3.22 3.13 1h8yA1 GLU 126 H 0.06 0.48 -0.22 -0.55 8.60 8.38 1h8yA1 GLU 126 HA 0.04 0.06 0.57 -0.75 4.29 4.21 1h8yA1 GLU 126 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1h8yA1 GLU 126 HB3 0.03 -0.03 0.08 -0.04 1.99 2.02 1h8yA1 GLU 126 HG2 0.04 -0.08 -0.03 -0.04 2.34 2.22 1h8yA1 GLU 126 HG3 0.04 0.41 0.08 -0.04 2.34 2.83 1h8yA1 VAL 127 H 0.06 0.47 -0.04 -0.55 8.24 8.18 1h8yA1 VAL 127 HA 0.05 0.03 0.48 -0.75 4.13 3.94 1h8yA1 VAL 127 HB 0.09 0.06 0.12 -0.04 2.12 2.35 1h8yA1 VAL 127 HG13 0.08 -0.00 -0.16 -0.04 0.97 0.85 1h8yA1 VAL 127 HG23 0.02 0.04 -0.09 -0.04 0.95 0.87 1h8yA1 GLY 128 H 0.09 0.54 -0.14 -0.55 8.43 8.37 1h8yA1 GLY 128 HA2 0.07 0.04 0.36 -0.51 4.01 3.97 1h8yA1 GLY 128 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 1h8yA1 GLU 129 H 0.05 0.16 0.16 -0.55 8.60 8.42 1h8yA1 GLU 129 HA 0.01 0.07 0.30 -0.75 4.29 3.91 1h8yA1 GLU 129 HB2 0.02 -0.01 0.16 -0.04 2.09 2.22 1h8yA1 GLU 129 HB3 0.01 -0.02 0.17 -0.04 1.99 2.10 1h8yA1 GLU 129 HG2 -0.02 0.03 -0.09 -0.04 2.34 2.22 1h8yA1 GLU 129 HG3 -0.04 -0.01 -0.14 -0.04 2.34 2.11 1h8yA1 VAL 130 H 0.01 0.11 -0.07 -0.55 8.24 7.74 1h8yA1 VAL 130 HA -0.02 0.06 0.34 -0.75 4.13 3.76 1h8yA1 VAL 130 HB 0.00 0.03 0.09 -0.04 2.12 2.20 1h8yA1 VAL 130 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.82 1h8yA1 VAL 130 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 1h8yA1 ARG 131 H 0.03 0.22 -0.14 -0.55 8.46 8.02 1h8yA1 ARG 131 HA -0.02 0.04 0.49 -0.75 4.34 4.09 1h8yA1 ARG 131 HB2 0.10 0.26 0.09 -0.04 1.90 2.31 1h8yA1 ARG 131 HB3 0.22 -0.03 0.07 -0.04 1.80 2.02 1h8yA1 ARG 131 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 1h8yA1 ARG 131 HG3 0.04 -0.05 0.10 -0.04 1.67 1.71 1h8yA1 ARG 131 HD2 0.13 -0.03 0.06 -0.04 3.22 3.34 1h8yA1 ARG 131 HD3 0.05 -0.03 0.06 -0.04 3.22 3.26 1h8yA1 MET 132 H 0.06 0.63 -0.25 -0.55 8.47 8.37 1h8yA1 MET 132 HA 0.11 -0.02 0.17 -0.75 4.52 4.03 1h8yA1 MET 132 HB2 0.12 0.08 -0.02 -0.04 2.15 2.29 1h8yA1 MET 132 HB3 -0.00 0.04 0.08 -0.04 2.03 2.11 1h8yA1 MET 132 HG2 0.13 -0.02 -0.06 -0.04 2.63 2.63 1h8yA1 MET 132 HG3 0.02 -0.04 -0.14 -0.04 2.56 2.37 1h8yA1 MET 132 HE3 0.27 0.02 -0.04 -0.04 2.10 2.31 1h8yA1 GLN 133 H -0.03 0.70 -0.10 -0.55 8.47 8.49 1h8yA1 GLN 133 HA -0.07 -0.02 0.29 -0.75 4.36 3.81 1h8yA1 GLN 133 HB2 -0.07 -0.04 0.09 -0.04 2.15 2.09 1h8yA1 GLN 133 HB3 -0.05 0.10 0.10 -0.04 2.02 2.12 1h8yA1 GLN 133 HG2 -0.05 -0.04 -0.03 -0.04 2.40 2.24 1h8yA1 GLN 133 HG3 -0.05 0.00 -0.08 -0.04 2.39 2.22 1h8yA1 GLN 133 HE21 -0.06 0.48 0.16 -0.04 6.97 7.52 1h8yA1 GLN 133 HE22 -0.04 -0.08 0.08 -0.04 7.69 7.60 1h8yA1 LYS 134 H -0.07 0.50 -0.18 -0.55 8.42 8.12 1h8yA1 LYS 134 HA -0.12 0.00 0.52 -0.75 4.32 3.97 1h8yA1 LYS 134 HB2 -0.14 -0.01 0.13 -0.04 1.87 1.81 1h8yA1 LYS 134 HB3 -0.23 0.14 0.26 -0.04 1.79 1.93 1h8yA1 LYS 134 HG2 -0.50 0.01 -0.22 -0.04 1.46 0.70 1h8yA1 LYS 134 HG3 -0.21 -0.04 0.03 -0.04 1.46 1.20 1h8yA1 LYS 134 HD2 -0.20 -0.02 -0.01 -0.04 1.69 1.42 1h8yA1 LYS 134 HD3 -0.17 -0.02 0.00 -0.04 1.68 1.45 1h8yA1 LYS 134 HE2 -0.64 0.04 0.03 -0.04 2.99 2.38 1h8yA1 LYS 134 HE3 -0.59 0.01 -0.03 -0.04 2.99 2.34 1h8yA1 TYR 135 H -0.08 0.69 0.01 -0.55 8.29 8.35 1h8yA1 TYR 135 HA -0.36 0.04 0.51 -0.75 4.56 4.00 1h8yA1 TYR 135 HB2 -0.28 0.07 0.07 -0.04 3.06 2.88 1h8yA1 TYR 135 HB3 -0.92 -0.06 -0.04 -0.04 2.98 1.92 1h8yA1 TYR 135 HD2 -0.20 0.04 -0.04 -0.04 7.15 6.90 1h8yA1 TYR 135 HE2 0.00 0.06 0.01 -0.04 6.85 6.88 1h8yA1 LEU 136 H -0.07 0.60 -0.12 -0.55 8.37 8.24 1h8yA1 LEU 136 HA -0.02 0.02 0.43 -0.75 4.35 4.02 1h8yA1 LEU 136 HB2 0.01 0.11 0.06 -0.04 1.64 1.79 1h8yA1 LEU 136 HB3 0.14 -0.03 0.08 -0.04 1.64 1.79 1h8yA1 LEU 136 HG 0.06 0.18 0.00 -0.04 1.64 1.84 1h8yA1 LEU 136 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.92 1h8yA1 LEU 136 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1h8yA1 LYS 137 H -0.06 0.38 -0.48 -0.55 8.42 7.70 1h8yA1 LYS 137 HA 0.03 0.06 0.51 -0.75 4.32 4.16 1h8yA1 LYS 137 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 1h8yA1 LYS 137 HB3 -0.05 0.17 0.23 -0.04 1.79 2.09 1h8yA1 LYS 137 HG2 -0.01 0.03 -0.34 -0.04 1.46 1.10 1h8yA1 LYS 137 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 1h8yA1 LYS 137 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1h8yA1 LYS 137 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 1h8yA1 LYS 137 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1h8yA1 LYS 137 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1h8yA1 LYS 138 H -0.08 0.43 -0.00 -0.55 8.42 8.22 1h8yA1 LYS 138 HA 0.05 0.03 0.46 -0.75 4.32 4.11 1h8yA1 LYS 138 HB2 -0.11 0.08 0.25 -0.04 1.87 2.05 1h8yA1 LYS 138 HB3 0.16 -0.07 0.05 -0.04 1.79 1.89 1h8yA1 LYS 138 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.45 1h8yA1 LYS 138 HG3 -0.07 -0.01 0.07 -0.04 1.46 1.41 1h8yA1 LYS 138 HD2 -0.34 0.02 -0.14 -0.04 1.69 1.18 1h8yA1 LYS 138 HD3 -0.16 0.04 0.02 -0.04 1.68 1.53 1h8yA1 LYS 138 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.88 1h8yA1 LYS 138 HE3 -0.16 -0.03 -0.02 -0.04 2.99 2.73 1h8yA1 PHE 139 H 0.14 0.49 -0.19 -0.55 8.34 8.23 1h8yA1 PHE 139 HA 0.16 0.06 0.48 -0.75 4.62 4.57 1h8yA1 PHE 139 HB2 0.18 -0.01 -0.08 -0.04 3.15 3.20 1h8yA1 PHE 139 HB3 0.39 -0.06 -0.01 -0.04 3.06 3.33 1h8yA1 PHE 139 HD2 0.08 -0.06 -0.16 -0.04 7.28 7.10 1h8yA1 PHE 139 HE2 0.06 0.06 -0.10 -0.04 7.38 7.36 1h8yA1 PHE 139 HZ -0.05 -0.03 -0.16 -0.04 7.32 7.03 1h8yA1 SER 140 H 0.18 0.27 -0.69 -0.55 8.46 7.67 1h8yA1 SER 140 HA 0.11 0.09 0.28 -0.75 4.49 4.21 1h8yA1 SER 140 HB2 0.10 0.02 0.01 -0.04 3.95 4.05 1h8yA1 SER 140 HB3 0.06 -0.07 0.10 -0.04 3.93 3.99 1h8yA1 TYR 141 H 0.24 0.49 -0.05 -0.55 8.29 8.42 1h8yA1 TYR 141 HA -0.01 0.09 0.52 -0.75 4.56 4.41 1h8yA1 TYR 141 HB2 0.09 0.03 -0.10 -0.04 3.06 3.04 1h8yA1 TYR 141 HB3 0.08 -0.06 0.13 -0.04 2.98 3.08 1h8yA1 TYR 141 HD2 -0.40 0.01 -0.14 -0.04 7.15 6.58 1h8yA1 TYR 141 HE2 -0.37 -0.01 -0.13 -0.04 6.85 6.29 1h8yA1 GLY 142 H -0.17 0.23 0.20 -0.55 8.43 8.15 1h8yA1 GLY 142 HA2 -0.07 -0.07 0.45 -0.51 4.01 3.81 1h8yA1 GLY 142 HA3 -0.08 0.14 0.55 -0.51 4.01 4.10 1h8yA1 ASN 143 H 0.03 0.53 0.37 -0.55 8.53 8.91 1h8yA1 ASN 143 HA 0.02 0.17 0.46 -0.75 4.76 4.66 1h8yA1 ASN 143 HB2 0.01 0.01 0.14 -0.04 2.88 3.00 1h8yA1 ASN 143 HB3 0.02 -0.00 0.10 -0.04 2.79 2.86 1h8yA1 ASN 143 HD21 0.04 0.54 0.12 -0.04 7.03 7.70 1h8yA1 ASN 143 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 1h8yA1 GLN 144 H 0.09 0.34 -0.37 -0.55 8.47 7.98 1h8yA1 GLN 144 HA 0.10 0.03 0.19 -0.75 4.36 3.92 1h8yA1 GLN 144 HB2 0.02 0.04 -0.07 -0.04 2.15 2.10 1h8yA1 GLN 144 HB3 0.03 -0.07 -0.04 -0.04 2.02 1.90 1h8yA1 GLN 144 HG2 0.10 0.08 -0.27 -0.04 2.40 2.26 1h8yA1 GLN 144 HG3 0.05 0.08 -0.51 -0.04 2.39 1.96 1h8yA1 GLN 144 HE21 0.04 0.02 0.07 -0.04 6.97 7.07 1h8yA1 GLN 144 HE22 0.06 -0.02 -0.07 -0.04 7.69 7.61 1h8yA1 ASN 145 H 0.04 0.03 -0.45 -0.55 8.53 7.59 1h8yA1 ASN 145 HA -0.04 0.12 0.79 -0.75 4.76 4.88 1h8yA1 ASN 145 HB2 0.01 0.17 -0.06 -0.04 2.88 2.95 1h8yA1 ASN 145 HB3 0.02 0.05 -0.10 -0.04 2.79 2.72 1h8yA1 ASN 145 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1h8yA1 ASN 145 HD22 0.00 0.08 -0.02 -0.04 7.74 7.77 1h8yA1 ILE 146 H -0.14 0.25 0.03 -0.55 8.25 7.83 1h8yA1 ILE 146 HA -0.35 0.19 0.68 -0.75 4.18 3.94 1h8yA1 ILE 146 HB -1.22 -0.04 0.08 -0.04 1.89 0.66 1h8yA1 ILE 146 HG12 -0.22 0.11 -0.02 -0.04 1.49 1.32 1h8yA1 ILE 146 HG13 -0.22 -0.05 -0.15 -0.04 1.21 0.75 1h8yA1 ILE 146 HG23 -0.64 0.03 -0.28 -0.04 0.93 -0.01 1h8yA1 ILE 146 HD13 -0.22 -0.01 -0.04 -0.04 0.88 0.57 1h8yA1 SER 147 H -0.05 0.09 -0.33 -0.55 8.46 7.63 1h8yA1 SER 147 HA -0.03 0.03 0.47 -0.75 4.49 4.21 1h8yA1 SER 147 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1h8yA1 SER 147 HB3 -0.02 0.03 0.04 -0.04 3.93 3.93 1h8yA1 GLY 148 H 0.01 0.08 0.17 -0.55 8.43 8.14 1h8yA1 GLY 148 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 1h8yA1 GLY 148 HA3 0.02 0.19 0.81 -0.51 4.01 4.52 1h8yA1 GLY 149 H 0.04 -0.00 0.03 -0.55 8.43 7.95 1h8yA1 GLY 149 HA2 0.04 0.00 0.37 -0.51 4.01 3.92 1h8yA1 GLY 149 HA3 0.02 0.23 0.67 -0.51 4.01 4.42 1h8yA1 ILE 150 H 0.10 0.17 0.14 -0.55 8.25 8.11 1h8yA1 ILE 150 HA 0.36 0.14 0.20 -0.75 4.18 4.13 1h8yA1 ILE 150 HB 0.11 -0.04 0.14 -0.04 1.89 2.06 1h8yA1 ILE 150 HG12 0.14 -0.03 -0.03 -0.04 1.49 1.53 1h8yA1 ILE 150 HG13 0.28 0.06 -0.18 -0.04 1.21 1.32 1h8yA1 ILE 150 HG23 0.11 0.02 -0.02 -0.04 0.93 1.01 1h8yA1 ILE 150 HD13 0.22 0.00 -0.05 -0.04 0.88 1.02 1h8yA1 ASP 151 H 0.08 0.04 -0.31 -0.55 8.40 7.67 1h8yA1 ASP 151 HA 0.28 0.25 0.88 -0.75 4.63 5.30 1h8yA1 ASP 151 HB2 0.05 -0.01 0.17 -0.04 2.71 2.88 1h8yA1 ASP 151 HB3 0.12 0.09 -0.00 -0.04 2.70 2.87 1h8yA1 LYS 152 H -0.12 0.45 -0.21 -0.55 8.42 7.99 1h8yA1 LYS 152 HA -0.82 0.24 0.94 -0.75 4.32 3.92 1h8yA1 LYS 152 HB2 -0.14 0.24 -0.01 -0.04 1.87 1.93 1h8yA1 LYS 152 HB3 -0.24 -0.05 0.05 -0.04 1.79 1.51 1h8yA1 LYS 152 HG2 -0.21 0.05 -0.06 -0.04 1.46 1.20 1h8yA1 LYS 152 HG3 -0.15 -0.14 -0.43 -0.04 1.46 0.70 1h8yA1 LYS 152 HD2 -0.06 0.05 -0.04 -0.04 1.69 1.59 1h8yA1 LYS 152 HD3 -0.09 0.03 -0.03 -0.04 1.68 1.54 1h8yA1 LYS 152 HE2 -0.04 -0.06 -0.07 -0.04 2.99 2.78 1h8yA1 LYS 152 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.89 1h8yA1 PHE 153 H -0.07 0.30 -0.03 -0.55 8.34 7.99 1h8yA1 PHE 153 HA -0.12 0.06 0.31 -0.75 4.62 4.12 1h8yA1 PHE 153 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.06 1h8yA1 PHE 153 HB3 -0.01 0.18 -0.19 -0.04 3.06 3.00 1h8yA1 PHE 153 HD2 0.02 0.04 -0.16 -0.04 7.28 7.13 1h8yA1 PHE 153 HE2 -0.24 0.08 -0.04 -0.04 7.38 7.14 1h8yA1 PHE 153 HZ 0.07 0.01 -0.07 -0.04 7.32 7.28 1h8yA1 TRP 154 H -0.73 0.14 -0.31 -0.55 7.97 6.52 1h8yA1 TRP 154 HA -0.16 0.17 0.51 -0.75 4.62 4.39 1h8yA1 TRP 154 HB2 -0.30 0.03 0.04 -0.04 3.23 2.96 1h8yA1 TRP 154 HB3 -1.34 0.00 -0.04 -0.04 3.23 1.81 1h8yA1 TRP 154 HD1 -0.04 0.11 -0.37 -0.04 7.22 6.88 1h8yA1 TRP 154 HE1 -0.07 0.01 -0.22 -0.04 10.20 9.88 1h8yA1 TRP 154 HE3 -2.53 -0.05 -0.10 -0.04 7.59 4.86 1h8yA1 TRP 154 HZ2 -0.04 -0.01 -0.22 -0.04 7.44 7.12 1h8yA1 TRP 154 HZ3 -0.48 0.25 0.02 -0.04 7.13 6.88 1h8yA1 TRP 154 HH2 -0.07 0.02 -0.12 -0.04 7.19 6.98 1h8yA1 LEU 155 H -0.79 0.20 -0.38 -0.55 8.37 6.86 1h8yA1 LEU 155 HA -0.15 0.12 0.99 -0.75 4.35 4.56 1h8yA1 LEU 155 HB2 -0.53 0.08 -0.00 -0.04 1.64 1.15 1h8yA1 LEU 155 HB3 -0.27 0.03 -0.00 -0.04 1.64 1.36 1h8yA1 LEU 155 HG -2.07 -0.16 -0.21 -0.04 1.64 -0.84 1h8yA1 LEU 155 HD13 -0.55 0.01 -0.00 -0.04 0.93 0.35 1h8yA1 LEU 155 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1h8yA1 GLU 156 H -0.25 0.36 0.18 -0.55 8.60 8.34 1h8yA1 GLU 156 HA -0.07 0.18 0.69 -0.75 4.29 4.34 1h8yA1 GLU 156 HB2 -0.15 0.00 -0.00 -0.04 2.09 1.90 1h8yA1 GLU 156 HB3 -0.07 -0.03 0.09 -0.04 1.99 1.94 1h8yA1 GLU 156 HG2 -0.07 0.00 0.10 -0.04 2.34 2.32 1h8yA1 GLU 156 HG3 -0.13 0.07 -0.23 -0.04 2.34 2.01 1h8yA1 GLY 157 H -0.08 0.02 0.12 -0.55 8.43 7.94 1h8yA1 GLY 157 HA2 0.00 0.08 0.66 -0.51 4.01 4.25 1h8yA1 GLY 157 HA3 0.05 -0.04 0.51 -0.51 4.01 4.02 1h8yA1 GLN 158 H 0.05 0.27 0.14 -0.55 8.47 8.39 1h8yA1 GLN 158 HA 0.04 0.24 0.69 -0.75 4.36 4.57 1h8yA1 GLN 158 HB2 0.02 -0.09 0.05 -0.04 2.15 2.09 1h8yA1 GLN 158 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1h8yA1 GLN 158 HG2 0.01 -0.03 -0.19 -0.04 2.40 2.15 1h8yA1 GLN 158 HG3 0.01 -0.05 -0.06 -0.04 2.39 2.25 1h8yA1 GLN 158 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1h8yA1 GLN 158 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1h8yA1 LEU 159 H 0.12 0.17 -0.24 -0.55 8.37 7.87 1h8yA1 LEU 159 HA 0.10 -0.07 0.29 -0.75 4.35 3.92 1h8yA1 LEU 159 HB2 0.23 0.10 -0.05 -0.04 1.64 1.87 1h8yA1 LEU 159 HB3 0.21 0.01 -0.02 -0.04 1.64 1.80 1h8yA1 LEU 159 HG 0.23 0.02 -0.22 -0.04 1.64 1.62 1h8yA1 LEU 159 HD13 0.21 -0.01 -0.09 -0.04 0.93 0.99 1h8yA1 LEU 159 HD23 0.18 -0.02 -0.14 -0.04 0.89 0.87 1h8yA1 ARG 160 H 0.09 0.08 0.24 -0.55 8.46 8.32 1h8yA1 ARG 160 HA 0.17 0.32 0.38 -0.75 4.34 4.45 1h8yA1 ARG 160 HB2 0.04 -0.10 -0.20 -0.04 1.90 1.60 1h8yA1 ARG 160 HB3 0.06 -0.08 -0.47 -0.04 1.80 1.27 1h8yA1 ARG 160 HG2 0.06 0.17 -0.52 -0.04 1.67 1.33 1h8yA1 ARG 160 HG3 0.02 -0.03 -0.17 -0.04 1.67 1.45 1h8yA1 ARG 160 HD2 0.03 0.04 -0.22 -0.04 3.22 3.02 1h8yA1 ARG 160 HD3 0.11 0.11 -0.28 -0.04 3.22 3.11 1h8yA1 ILE 161 H 0.23 0.60 0.22 -0.55 8.25 8.75 1h8yA1 ILE 161 HA -0.00 0.03 0.83 -0.75 4.18 4.28 1h8yA1 ILE 161 HB -0.27 0.02 -0.36 -0.04 1.89 1.24 1h8yA1 ILE 161 HG12 -0.16 0.14 -0.13 -0.04 1.49 1.30 1h8yA1 ILE 161 HG13 -0.22 -0.11 0.11 -0.04 1.21 0.96 1h8yA1 ILE 161 HG23 -0.07 0.04 -0.14 -0.04 0.93 0.71 1h8yA1 ILE 161 HD13 -1.06 0.01 -0.20 -0.04 0.88 -0.40 1h8yA1 SER 162 H 0.07 0.09 0.13 -0.55 8.46 8.19 1h8yA1 SER 162 HA 0.35 0.40 0.99 -0.75 4.49 5.48 1h8yA1 SER 162 HB2 0.13 0.19 -0.03 -0.04 3.95 4.20 1h8yA1 SER 162 HB3 0.08 0.13 -0.42 -0.04 3.93 3.68 1h8yA1 ALA 163 H 0.28 0.36 0.13 -0.55 8.40 8.63 1h8yA1 ALA 163 HA 0.51 0.03 0.40 -0.75 4.34 4.53 1h8yA1 ALA 163 HB3 0.21 0.03 0.00 -0.04 1.41 1.61 1h8yA1 VAL 164 H 0.12 0.62 0.00 -0.55 8.24 8.43 1h8yA1 VAL 164 HA 0.07 0.04 0.43 -0.75 4.13 3.92 1h8yA1 VAL 164 HB 0.05 0.02 -0.01 -0.04 2.12 2.14 1h8yA1 VAL 164 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1h8yA1 VAL 164 HG23 0.06 0.01 -0.13 -0.04 0.95 0.85 1h8yA1 ASN 165 H 0.06 0.10 -0.28 -0.55 8.53 7.87 1h8yA1 ASN 165 HA 0.01 0.11 0.40 -0.75 4.76 4.53 1h8yA1 ASN 165 HB2 -0.00 -0.01 0.13 -0.04 2.88 2.96 1h8yA1 ASN 165 HB3 -0.04 -0.02 0.14 -0.04 2.79 2.83 1h8yA1 ASN 165 HD21 -0.03 0.62 0.29 -0.04 7.03 7.87 1h8yA1 ASN 165 HD22 -0.01 -0.13 0.21 -0.04 7.74 7.77 1h8yA1 GLN 166 H 0.05 0.48 -0.20 -0.55 8.47 8.25 1h8yA1 GLN 166 HA -0.01 0.03 0.44 -0.75 4.36 4.07 1h8yA1 GLN 166 HB2 0.12 0.15 0.13 -0.04 2.15 2.51 1h8yA1 GLN 166 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.95 1h8yA1 GLN 166 HG2 -0.18 -0.01 -0.09 -0.04 2.40 2.08 1h8yA1 GLN 166 HG3 -0.25 -0.01 -0.15 -0.04 2.39 1.94 1h8yA1 GLN 166 HE21 -0.78 -0.03 -0.10 -0.04 6.97 6.01 1h8yA1 GLN 166 HE22 -1.91 0.05 -0.14 -0.04 7.69 5.66 1h8yA1 VAL 167 H 0.06 0.46 -0.21 -0.55 8.24 8.00 1h8yA1 VAL 167 HA -0.01 0.02 0.43 -0.75 4.13 3.81 1h8yA1 VAL 167 HB 0.02 0.14 0.13 -0.04 2.12 2.38 1h8yA1 VAL 167 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.66 1h8yA1 VAL 167 HG23 0.09 -0.00 -0.19 -0.04 0.95 0.81 1h8yA1 GLU 168 H -0.02 0.52 -0.15 -0.55 8.60 8.41 1h8yA1 GLU 168 HA -0.16 -0.04 0.34 -0.75 4.29 3.68 1h8yA1 GLU 168 HB2 -0.00 0.12 0.15 -0.04 2.09 2.31 1h8yA1 GLU 168 HB3 -0.03 0.01 -0.01 -0.04 1.99 1.91 1h8yA1 GLU 168 HG2 -0.06 -0.04 0.02 -0.04 2.34 2.22 1h8yA1 GLU 168 HG3 -0.03 0.03 0.05 -0.04 2.34 2.34 1h8yA1 PHE 169 H 0.10 0.47 -0.27 -0.55 8.34 8.09 1h8yA1 PHE 169 HA -0.10 0.09 0.45 -0.75 4.62 4.32 1h8yA1 PHE 169 HB2 0.00 0.12 0.09 -0.04 3.15 3.32 1h8yA1 PHE 169 HB3 -0.05 0.06 0.20 -0.04 3.06 3.23 1h8yA1 PHE 169 HD2 0.02 0.12 -0.04 -0.04 7.28 7.34 1h8yA1 PHE 169 HE2 -0.37 -0.02 -0.10 -0.04 7.38 6.86 1h8yA1 PHE 169 HZ -0.25 -0.07 -0.18 -0.04 7.32 6.78 1h8yA1 LEU 170 H -0.05 0.60 -0.08 -0.55 8.37 8.29 1h8yA1 LEU 170 HA -0.46 -0.01 0.38 -0.75 4.35 3.51 1h8yA1 LEU 170 HB2 -0.07 0.07 0.12 -0.04 1.64 1.72 1h8yA1 LEU 170 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 1h8yA1 LEU 170 HG 0.15 0.19 0.08 -0.04 1.64 2.02 1h8yA1 LEU 170 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.92 1h8yA1 LEU 170 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.96 1h8yA1 GLU 171 H -0.48 0.63 -0.24 -0.55 8.60 7.96 1h8yA1 GLU 171 HA -0.85 0.01 0.43 -0.75 4.29 3.12 1h8yA1 GLU 171 HB2 -1.45 -0.07 0.04 -0.04 2.09 0.58 1h8yA1 GLU 171 HB3 -0.52 0.17 0.14 -0.04 1.99 1.74 1h8yA1 GLU 171 HG2 -0.28 0.06 -0.29 -0.04 2.34 1.80 1h8yA1 GLU 171 HG3 -0.39 0.01 0.01 -0.04 2.34 1.93 1h8yA1 SER 172 H -0.32 0.50 -0.25 -0.55 8.46 7.84 1h8yA1 SER 172 HA -0.20 0.04 0.38 -0.75 4.49 3.96 1h8yA1 SER 172 HB2 -0.30 0.10 0.04 -0.04 3.95 3.75 1h8yA1 SER 172 HB3 -0.17 -0.07 -0.17 -0.04 3.93 3.47 1h8yA1 LEU 173 H -0.56 0.54 -0.21 -0.55 8.37 7.59 1h8yA1 LEU 173 HA -0.39 -0.08 0.37 -0.75 4.35 3.50 1h8yA1 LEU 173 HB2 -0.72 -0.01 0.06 -0.04 1.64 0.93 1h8yA1 LEU 173 HB3 -0.62 0.10 0.17 -0.04 1.64 1.25 1h8yA1 LEU 173 HG -0.35 0.05 -0.20 -0.04 1.64 1.10 1h8yA1 LEU 173 HD13 -0.22 -0.00 0.02 -0.04 0.93 0.68 1h8yA1 LEU 173 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.61 1h8yA1 PHE 174 H -0.45 0.79 -0.08 -0.55 8.34 8.05 1h8yA1 PHE 174 HA -0.53 -0.02 0.25 -0.75 4.62 3.57 1h8yA1 PHE 174 HB2 -0.93 -0.03 0.06 -0.04 3.15 2.21 1h8yA1 PHE 174 HB3 -0.31 0.09 0.14 -0.04 3.06 2.94 1h8yA1 PHE 174 HD2 -0.28 0.01 -0.10 -0.04 7.28 6.88 1h8yA1 PHE 174 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.32 1h8yA1 PHE 174 HZ -0.01 0.02 -0.07 -0.04 7.32 7.21 1h8yA1 LEU 175 H -0.15 0.48 -0.28 -0.55 8.37 7.88 1h8yA1 LEU 175 HA -0.29 0.07 0.65 -0.75 4.35 4.03 1h8yA1 LEU 175 HB2 -0.12 0.03 0.04 -0.04 1.64 1.55 1h8yA1 LEU 175 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.54 1h8yA1 LEU 175 HG 0.12 0.10 0.04 -0.04 1.64 1.85 1h8yA1 LEU 175 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1h8yA1 LEU 175 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 1h8yA1 ASN 176 H -0.25 0.53 -0.36 -0.55 8.53 7.90 1h8yA1 ASN 176 HA -0.17 -0.04 0.33 -0.75 4.76 4.13 1h8yA1 ASN 176 HB2 -0.13 0.27 -0.06 -0.04 2.88 2.92 1h8yA1 ASN 176 HB3 -0.10 -0.13 0.23 -0.04 2.79 2.74 1h8yA1 ASN 176 HD21 -0.16 -0.04 -0.06 -0.04 7.03 6.73 1h8yA1 ASN 176 HD22 -0.16 0.04 -0.15 -0.04 7.74 7.44 1h8yA1 LYS 177 H -0.17 0.68 -0.08 -0.55 8.42 8.30 1h8yA1 LYS 177 HA -0.07 0.18 0.75 -0.75 4.32 4.43 1h8yA1 LYS 177 HB2 -0.12 -0.02 0.00 -0.04 1.87 1.69 1h8yA1 LYS 177 HB3 -0.07 -0.05 0.05 -0.04 1.79 1.68 1h8yA1 LYS 177 HG2 -0.06 -0.02 -0.04 -0.04 1.46 1.30 1h8yA1 LYS 177 HG3 -0.09 0.19 -0.27 -0.04 1.46 1.25 1h8yA1 LYS 177 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.52 1h8yA1 LYS 177 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.51 1h8yA1 LYS 177 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1h8yA1 LYS 177 HE3 -0.05 0.05 -0.02 -0.04 2.99 2.93 1h8yA1 LEU 178 H -0.18 0.03 -0.27 -0.55 8.37 7.40 1h8yA1 LEU 178 HA -0.07 0.12 0.51 -0.75 4.35 4.15 1h8yA1 LEU 178 HB2 -0.26 -0.03 -0.14 -0.04 1.64 1.16 1h8yA1 LEU 178 HB3 -0.38 -0.00 -0.10 -0.04 1.64 1.12 1h8yA1 LEU 178 HG -0.44 -0.07 -0.28 -0.04 1.64 0.81 1h8yA1 LEU 178 HD13 -0.85 -0.00 -0.09 -0.04 0.93 -0.05 1h8yA1 LEU 178 HD23 -0.38 0.03 -0.03 -0.04 0.89 0.48 1h8yA1 SER 179 H 0.23 0.15 -0.03 -0.55 8.46 8.26 1h8yA1 SER 179 HA 0.09 0.16 0.56 -0.75 4.49 4.54 1h8yA1 SER 179 HB2 0.26 -0.05 0.22 -0.04 3.95 4.33 1h8yA1 SER 179 HB3 0.11 -0.01 0.09 -0.04 3.93 4.07 1h8yA1 ALA 180 H 0.06 0.78 -0.03 -0.55 8.40 8.66 1h8yA1 ALA 180 HA 0.13 0.07 0.35 -0.75 4.34 4.13 1h8yA1 ALA 180 HB3 0.08 0.01 -0.14 -0.04 1.41 1.32 1h8yA1 SER 181 H 0.03 0.10 0.10 -0.55 8.46 8.14 1h8yA1 SER 181 HA 0.00 0.15 0.42 -0.75 4.49 4.31 1h8yA1 SER 181 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 1h8yA1 SER 181 HB3 0.01 0.14 0.13 -0.04 3.93 4.17 1h8yA1 LYS 182 H -0.02 0.18 0.21 -0.55 8.42 8.24 1h8yA1 LYS 182 HA -0.06 0.16 0.52 -0.75 4.32 4.19 1h8yA1 LYS 182 HB2 -0.05 0.17 0.18 -0.04 1.87 2.13 1h8yA1 LYS 182 HB3 -0.03 -0.07 0.23 -0.04 1.79 1.88 1h8yA1 LYS 182 HG2 -0.04 -0.05 -0.06 -0.04 1.46 1.27 1h8yA1 LYS 182 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 1h8yA1 LYS 182 HD2 -0.06 0.11 0.05 -0.04 1.69 1.74 1h8yA1 LYS 182 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.61 1h8yA1 LYS 182 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.84 1h8yA1 LYS 182 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.88 1h8yA1 GLU 183 H -0.02 0.08 -0.12 -0.55 8.60 7.99 1h8yA1 GLU 183 HA -0.02 0.09 0.24 -0.75 4.29 3.85 1h8yA1 GLU 183 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 1h8yA1 GLU 183 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.02 1h8yA1 GLU 183 HG2 -0.02 0.02 -0.29 -0.04 2.34 2.02 1h8yA1 GLU 183 HG3 -0.02 -0.02 -0.09 -0.04 2.34 2.17 1h8yA1 ASN 184 H -0.02 0.09 -0.27 -0.55 8.53 7.79 1h8yA1 ASN 184 HA -0.02 0.02 0.44 -0.75 4.76 4.45 1h8yA1 ASN 184 HB2 -0.02 0.04 0.03 -0.04 2.88 2.89 1h8yA1 ASN 184 HB3 -0.02 0.04 -0.02 -0.04 2.79 2.76 1h8yA1 ASN 184 HD21 -0.00 0.20 -0.18 -0.04 7.03 7.00 1h8yA1 ASN 184 HD22 -0.00 -0.06 -0.10 -0.04 7.74 7.54 1h8yA1 GLN 185 H -0.05 0.45 -0.29 -0.55 8.47 8.04 1h8yA1 GLN 185 HA -0.08 -0.00 0.45 -0.75 4.36 3.97 1h8yA1 GLN 185 HB2 -0.09 0.08 0.14 -0.04 2.15 2.24 1h8yA1 GLN 185 HB3 -0.14 0.06 0.03 -0.04 2.02 1.92 1h8yA1 GLN 185 HG2 -0.17 -0.09 -0.08 -0.04 2.40 2.02 1h8yA1 GLN 185 HG3 -0.08 0.04 -0.16 -0.04 2.39 2.14 1h8yA1 GLN 185 HE21 -0.08 0.26 -0.23 -0.04 6.97 6.87 1h8yA1 GLN 185 HE22 -0.05 0.14 -0.42 -0.04 7.69 7.32 1h8yA1 LEU 186 H -0.04 0.76 -0.05 -0.55 8.37 8.49 1h8yA1 LEU 186 HA -0.01 0.05 0.42 -0.75 4.35 4.06 1h8yA1 LEU 186 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 1h8yA1 LEU 186 HB3 -0.00 -0.06 -0.01 -0.04 1.64 1.52 1h8yA1 LEU 186 HG -0.05 0.12 0.04 -0.04 1.64 1.70 1h8yA1 LEU 186 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.73 1h8yA1 LEU 186 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.80 1h8yA1 ILE 187 H -0.01 0.51 -0.15 -0.55 8.25 8.05 1h8yA1 ILE 187 HA 0.00 -0.00 0.41 -0.75 4.18 3.84 1h8yA1 ILE 187 HB -0.01 0.11 0.15 -0.04 1.89 2.10 1h8yA1 ILE 187 HG12 -0.05 -0.07 0.05 -0.04 1.49 1.37 1h8yA1 ILE 187 HG13 -0.02 0.20 0.08 -0.04 1.21 1.43 1h8yA1 ILE 187 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1h8yA1 ILE 187 HD13 -0.04 -0.05 -0.06 -0.04 0.88 0.68 1h8yA1 VAL 188 H 0.01 0.53 -0.16 -0.55 8.24 8.07 1h8yA1 VAL 188 HA 0.05 -0.04 0.41 -0.75 4.13 3.81 1h8yA1 VAL 188 HB 0.01 0.11 0.08 -0.04 2.12 2.27 1h8yA1 VAL 188 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.87 1h8yA1 VAL 188 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1h8yA1 LYS 189 H 0.08 0.66 -0.13 -0.55 8.42 8.48 1h8yA1 LYS 189 HA 0.39 -0.02 0.39 -0.75 4.32 4.32 1h8yA1 LYS 189 HB2 0.13 0.09 0.12 -0.04 1.87 2.16 1h8yA1 LYS 189 HB3 0.29 -0.05 -0.05 -0.04 1.79 1.94 1h8yA1 LYS 189 HG2 0.31 -0.09 -0.07 -0.04 1.46 1.57 1h8yA1 LYS 189 HG3 0.03 0.16 -0.02 -0.04 1.46 1.59 1h8yA1 LYS 189 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.62 1h8yA1 LYS 189 HD3 -0.23 -0.05 -0.23 -0.04 1.68 1.13 1h8yA1 LYS 189 HE2 -0.14 -0.01 -0.23 -0.04 2.99 2.56 1h8yA1 LYS 189 HE3 -0.05 -0.09 -0.18 -0.04 2.99 2.63 1h8yA1 GLU 190 H 0.11 0.52 -0.22 -0.55 8.60 8.46 1h8yA1 GLU 190 HA 0.15 0.08 0.60 -0.75 4.29 4.37 1h8yA1 GLU 190 HB2 0.08 0.02 0.10 -0.04 2.09 2.24 1h8yA1 GLU 190 HB3 0.05 0.03 0.09 -0.04 1.99 2.11 1h8yA1 GLU 190 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 1h8yA1 GLU 190 HG3 0.05 -0.01 0.07 -0.04 2.34 2.41 1h8yA1 ALA 191 H 0.07 0.47 -0.09 -0.55 8.40 8.30 1h8yA1 ALA 191 HA 0.04 -0.02 0.56 -0.75 4.34 4.16 1h8yA1 ALA 191 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 1h8yA1 LEU 192 H 0.09 0.35 -0.46 -0.55 8.37 7.81 1h8yA1 LEU 192 HA 0.01 0.15 0.58 -0.75 4.35 4.33 1h8yA1 LEU 192 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 1h8yA1 LEU 192 HB3 -0.07 -0.11 0.13 -0.04 1.64 1.54 1h8yA1 LEU 192 HG 0.08 0.14 -0.06 -0.04 1.64 1.76 1h8yA1 LEU 192 HD13 0.22 -0.04 -0.13 -0.04 0.93 0.93 1h8yA1 LEU 192 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1h8yA1 VAL 193 H -0.05 0.35 -0.36 -0.55 8.24 7.63 1h8yA1 VAL 193 HA -0.49 0.05 0.56 -0.75 4.13 3.50 1h8yA1 VAL 193 HB -0.10 0.07 0.17 -0.04 2.12 2.21 1h8yA1 VAL 193 HG13 -0.17 -0.03 -0.19 -0.04 0.97 0.54 1h8yA1 VAL 193 HG23 -0.35 0.00 0.08 -0.04 0.95 0.64 1h8yA1 THR 194 H -0.15 0.62 0.51 -0.55 8.28 8.71 1h8yA1 THR 194 HA -0.00 0.23 1.05 -0.75 4.39 4.90 1h8yA1 THR 194 HB 0.10 -0.07 0.06 -0.04 4.32 4.37 1h8yA1 THR 194 HG23 0.08 0.05 -0.12 -0.04 1.22 1.19 1h8yA1 GLU 195 H -0.06 0.32 0.31 -0.55 8.60 8.62 1h8yA1 GLU 195 HA -0.01 0.16 0.71 -0.75 4.29 4.40 1h8yA1 GLU 195 HB2 0.09 0.05 -0.16 -0.04 2.09 2.03 1h8yA1 GLU 195 HB3 0.12 -0.10 0.05 -0.04 1.99 2.03 1h8yA1 GLU 195 HG2 0.01 0.09 -0.16 -0.04 2.34 2.23 1h8yA1 GLU 195 HG3 0.04 0.06 0.06 -0.04 2.34 2.45 1h8yA1 ALA 196 H -0.07 0.24 0.18 -0.55 8.40 8.20 1h8yA1 ALA 196 HA -0.14 0.28 1.20 -0.75 4.34 4.91 1h8yA1 ALA 196 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33 1h8yA1 ALA 197 H -0.33 0.82 0.41 -0.55 8.40 8.75 1h8yA1 ALA 197 HA -0.20 0.14 0.61 -0.75 4.34 4.14 1h8yA1 ALA 197 HB3 -0.63 -0.01 0.05 -0.04 1.41 0.77 1h8yA1 PRO 198 HA -0.06 0.11 0.44 -0.51 4.44 4.42 1h8yA1 PRO 198 HB2 -0.03 0.02 0.10 -0.04 2.28 2.34 1h8yA1 PRO 198 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 1h8yA1 PRO 198 HG2 -0.04 0.05 0.10 -0.04 2.03 2.10 1h8yA1 PRO 198 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 1h8yA1 PRO 198 HD2 -0.10 0.09 0.23 -0.04 3.68 3.85 1h8yA1 PRO 198 HD3 -0.10 0.16 0.21 -0.04 3.65 3.87 1h8yA1 GLU 199 H -0.09 0.04 -0.19 -0.55 8.60 7.81 1h8yA1 GLU 199 HA 0.04 0.18 0.63 -0.75 4.29 4.39 1h8yA1 GLU 199 HB2 0.15 0.00 0.04 -0.04 2.09 2.24 1h8yA1 GLU 199 HB3 0.14 0.02 0.08 -0.04 1.99 2.20 1h8yA1 GLU 199 HG2 0.03 -0.08 -0.07 -0.04 2.34 2.18 1h8yA1 GLU 199 HG3 0.06 0.03 -0.01 -0.04 2.34 2.38 1h8yA1 TYR 200 H -0.29 0.19 -0.14 -0.55 8.29 7.49 1h8yA1 TYR 200 HA 0.04 0.34 1.00 -0.75 4.56 5.18 1h8yA1 TYR 200 HB2 0.03 0.06 -0.07 -0.04 3.06 3.04 1h8yA1 TYR 200 HB3 0.04 0.03 -0.24 -0.04 2.98 2.77 1h8yA1 TYR 200 HD2 -0.00 0.02 -0.34 -0.04 7.15 6.78 1h8yA1 TYR 200 HE2 -0.01 -0.00 -0.14 -0.04 6.85 6.66 1h8yA1 LEU 201 H 0.17 0.53 0.40 -0.55 8.37 8.92 1h8yA1 LEU 201 HA -0.04 0.24 1.06 -0.75 4.35 4.86 1h8yA1 LEU 201 HB2 0.10 0.01 0.20 -0.04 1.64 1.91 1h8yA1 LEU 201 HB3 -0.10 -0.01 -0.12 -0.04 1.64 1.37 1h8yA1 LEU 201 HG -0.19 0.02 0.03 -0.04 1.64 1.45 1h8yA1 LEU 201 HD13 -0.07 0.02 0.09 -0.04 0.93 0.93 1h8yA1 LEU 201 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.92 1h8yA1 VAL 202 H -0.04 0.76 0.40 -0.55 8.24 8.82 1h8yA1 VAL 202 HA -0.02 0.21 0.98 -0.75 4.13 4.55 1h8yA1 VAL 202 HB 0.07 -0.10 0.16 -0.04 2.12 2.20 1h8yA1 VAL 202 HG13 0.05 0.00 -0.27 -0.04 0.97 0.72 1h8yA1 VAL 202 HG23 0.17 -0.00 -0.15 -0.04 0.95 0.92 1h8yA1 HIS 203 H -0.36 0.68 0.42 -0.55 8.41 8.60 1h8yA1 HIS 203 HA -0.36 0.27 0.90 -0.75 4.63 4.68 1h8yA1 HIS 203 HB2 -2.33 -0.06 0.24 -0.04 3.26 1.08 1h8yA1 HIS 203 HB3 -1.32 0.02 -0.00 -0.04 3.20 1.86 1h8yA1 HIS 203 HD2 -0.67 0.07 -0.07 -0.04 6.97 6.26 1h8yA1 HIS 203 HE1 0.08 -0.03 -0.13 -0.04 7.75 7.62 1h8yA1 SER 204 H -0.13 0.75 0.33 -0.55 8.46 8.87 1h8yA1 SER 204 HA -0.30 0.22 0.99 -0.75 4.49 4.66 1h8yA1 SER 204 HB2 -0.54 -0.04 -0.02 -0.04 3.95 3.30 1h8yA1 SER 204 HB3 -0.22 -0.02 -0.42 -0.04 3.93 3.22 1h8yA1 LYS 205 H -0.06 0.37 0.28 -0.55 8.42 8.45 1h8yA1 LYS 205 HA 0.15 0.14 0.89 -0.75 4.32 4.74 1h8yA1 LYS 205 HB2 0.03 0.07 -0.34 -0.04 1.87 1.58 1h8yA1 LYS 205 HB3 0.03 -0.08 0.03 -0.04 1.79 1.73 1h8yA1 LYS 205 HG2 -0.02 -0.10 -0.02 -0.04 1.46 1.27 1h8yA1 LYS 205 HG3 0.07 0.15 -0.26 -0.04 1.46 1.38 1h8yA1 LYS 205 HD2 0.05 0.07 0.09 -0.04 1.69 1.86 1h8yA1 LYS 205 HD3 -0.03 -0.08 -0.05 -0.04 1.68 1.47 1h8yA1 LYS 205 HE2 -0.02 0.22 0.09 -0.04 2.99 3.23 1h8yA1 LYS 205 HE3 -0.11 -0.01 0.06 -0.04 2.99 2.89 1h8yA1 THR 206 H 0.25 0.19 0.14 -0.55 8.28 8.31 1h8yA1 THR 206 HA 0.51 0.19 0.69 -0.75 4.39 5.02 1h8yA1 THR 206 HB 0.21 -0.01 0.05 -0.04 4.32 4.53 1h8yA1 THR 206 HG23 0.14 0.01 0.01 -0.04 1.22 1.35 1h8yA1 GLY 207 H 0.39 0.47 0.28 -0.55 8.43 9.02 1h8yA1 GLY 207 HA2 0.27 0.04 0.72 -0.51 4.01 4.53 1h8yA1 GLY 207 HA3 0.37 0.07 0.26 -0.51 4.01 4.20 1h8yA1 PHE 208 H 0.33 0.14 0.03 -0.55 8.34 8.28 1h8yA1 PHE 208 HA 0.18 0.27 0.80 -0.75 4.62 5.11 1h8yA1 PHE 208 HB2 0.13 0.13 0.06 -0.04 3.15 3.43 1h8yA1 PHE 208 HB3 0.13 -0.02 0.06 -0.04 3.06 3.18 1h8yA1 PHE 208 HD2 0.08 0.11 0.01 -0.04 7.28 7.43 1h8yA1 PHE 208 HE2 0.03 0.05 -0.18 -0.04 7.38 7.24 1h8yA1 PHE 208 HZ 0.03 -0.09 -0.24 -0.04 7.32 6.97 1h8yA1 SER 209 H 0.11 0.58 0.31 -0.55 8.46 8.92 1h8yA1 SER 209 HA -0.04 0.08 0.80 -0.75 4.49 4.57 1h8yA1 SER 209 HB2 0.01 0.09 0.18 -0.04 3.95 4.19 1h8yA1 SER 209 HB3 0.13 0.02 0.17 -0.04 3.93 4.21 1h8yA1 GLY 210 H -1.26 0.08 -0.12 -0.55 8.43 6.58 1h8yA1 GLY 210 HA2 -0.58 0.00 0.36 -0.51 4.01 3.28 1h8yA1 GLY 210 HA3 -0.25 0.22 0.59 -0.51 4.01 4.06 1h8yA1 VAL 211 H -0.02 0.16 0.11 -0.55 8.24 7.95 1h8yA1 VAL 211 HA 0.15 0.19 0.57 -0.75 4.13 4.28 1h8yA1 VAL 211 HB 0.10 0.07 -0.17 -0.04 2.12 2.07 1h8yA1 VAL 211 HG13 0.26 -0.04 -0.17 -0.04 0.97 0.97 1h8yA1 VAL 211 HG23 0.05 0.04 -0.01 -0.04 0.95 0.99 1h8yA1 GLY 212 H -0.01 -0.01 -0.22 -0.55 8.43 7.64 1h8yA1 GLY 212 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 1h8yA1 GLY 212 HA3 0.02 0.26 0.47 -0.51 4.01 4.25 1h8yA1 THR 213 H 0.03 0.57 -0.01 -0.55 8.28 8.32 1h8yA1 THR 213 HA 0.02 0.22 0.83 -0.75 4.39 4.71 1h8yA1 THR 213 HB 0.01 -0.11 0.11 -0.04 4.32 4.30 1h8yA1 THR 213 HG23 0.01 0.04 -0.15 -0.04 1.22 1.08 1h8yA1 GLU 214 H 0.02 0.16 0.14 -0.55 8.60 8.38 1h8yA1 GLU 214 HA 0.02 0.10 0.28 -0.75 4.29 3.94 1h8yA1 GLU 214 HB2 0.01 -0.04 0.10 -0.04 2.09 2.13 1h8yA1 GLU 214 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 1h8yA1 GLU 214 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1h8yA1 GLU 214 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 1h8yA1 SER 215 H 0.02 -0.04 -0.23 -0.55 8.46 7.66 1h8yA1 SER 215 HA 0.02 0.22 0.87 -0.75 4.49 4.85 1h8yA1 SER 215 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1h8yA1 SER 215 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 1h8yA1 ASN 216 H 0.02 -0.04 -0.41 -0.55 8.53 7.56 1h8yA1 ASN 216 HA 0.03 0.21 0.78 -0.75 4.76 5.02 1h8yA1 ASN 216 HB2 0.02 0.03 -0.14 -0.04 2.88 2.74 1h8yA1 ASN 216 HB3 0.02 -0.13 0.07 -0.04 2.79 2.72 1h8yA1 ASN 216 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.98 1h8yA1 ASN 216 HD22 0.04 0.12 0.01 -0.04 7.74 7.86 1h8yA1 PRO 217 HA 0.04 0.16 0.55 -0.51 4.44 4.69 1h8yA1 PRO 217 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 1h8yA1 PRO 217 HB3 0.04 -0.04 -0.13 -0.04 2.02 1.84 1h8yA1 PRO 217 HG2 0.03 -0.03 -0.00 -0.04 2.03 1.98 1h8yA1 PRO 217 HG3 0.03 0.09 -0.08 -0.04 2.03 2.02 1h8yA1 PRO 217 HD2 0.04 0.08 0.05 -0.04 3.68 3.81 1h8yA1 PRO 217 HD3 0.03 0.11 -0.64 -0.04 3.65 3.11 1h8yA1 GLY 218 H 0.07 0.49 0.16 -0.55 8.43 8.60 1h8yA1 GLY 218 HA2 0.04 0.07 0.70 -0.51 4.01 4.31 1h8yA1 GLY 218 HA3 0.03 0.40 0.41 -0.51 4.01 4.34 1h8yA1 VAL 219 H 0.06 0.07 0.24 -0.55 8.24 8.06 1h8yA1 VAL 219 HA -0.10 0.45 1.01 -0.75 4.13 4.74 1h8yA1 VAL 219 HB -0.10 0.03 -0.08 -0.04 2.12 1.94 1h8yA1 VAL 219 HG13 0.19 -0.02 0.03 -0.04 0.97 1.13 1h8yA1 VAL 219 HG23 -0.78 0.01 -0.06 -0.04 0.95 0.08 1h8yA1 ALA 220 H -0.05 0.53 0.30 -0.55 8.40 8.64 1h8yA1 ALA 220 HA 0.35 0.18 0.91 -0.75 4.34 5.02 1h8yA1 ALA 220 HB3 0.15 -0.00 0.09 -0.04 1.41 1.60 1h8yA1 TRP 221 H 0.50 0.56 0.32 -0.55 7.97 8.81 1h8yA1 TRP 221 HA 0.29 0.37 1.12 -0.75 4.62 5.66 1h8yA1 TRP 221 HB2 0.24 -0.12 0.02 -0.04 3.23 3.32 1h8yA1 TRP 221 HB3 0.26 -0.01 0.07 -0.04 3.23 3.50 1h8yA1 TRP 221 HD1 0.17 -0.14 -0.31 -0.04 7.22 6.90 1h8yA1 TRP 221 HE1 0.16 0.58 -0.00 -0.04 10.20 10.90 1h8yA1 TRP 221 HE3 0.19 0.07 -0.02 -0.04 7.59 7.79 1h8yA1 TRP 221 HZ2 0.20 0.14 -0.14 -0.04 7.44 7.59 1h8yA1 TRP 221 HZ3 0.12 -0.10 -0.19 -0.04 7.13 6.91 1h8yA1 TRP 221 HH2 0.13 -0.08 -0.45 -0.04 7.19 6.75 1h8yA1 TRP 222 H 0.83 0.39 0.20 -0.55 7.97 8.85 1h8yA1 TRP 222 HA 0.31 0.14 0.50 -0.75 4.62 4.81 1h8yA1 TRP 222 HB2 0.21 0.17 -0.00 -0.04 3.23 3.57 1h8yA1 TRP 222 HB3 0.35 -0.09 0.16 -0.04 3.23 3.62 1h8yA1 TRP 222 HD1 0.18 0.02 -0.26 -0.04 7.22 7.13 1h8yA1 TRP 222 HE1 0.11 0.00 -0.18 -0.04 10.20 10.09 1h8yA1 TRP 222 HE3 -0.12 -0.00 -0.02 -0.04 7.59 7.40 1h8yA1 TRP 222 HZ2 0.05 0.01 -0.14 -0.04 7.44 7.32 1h8yA1 TRP 222 HZ3 -0.40 -0.06 -0.17 -0.04 7.13 6.46 1h8yA1 TRP 222 HH2 -0.13 -0.04 -0.13 -0.04 7.19 6.86 1h8yA1 VAL 223 H 0.12 0.52 0.33 -0.55 8.24 8.65 1h8yA1 VAL 223 HA -0.07 0.21 1.04 -0.75 4.13 4.57 1h8yA1 VAL 223 HB -0.03 0.08 0.21 -0.04 2.12 2.35 1h8yA1 VAL 223 HG13 0.18 -0.05 -0.04 -0.04 0.97 1.02 1h8yA1 VAL 223 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.88 1h8yA1 GLY 224 H -0.76 0.67 0.44 -0.55 8.43 8.23 1h8yA1 GLY 224 HA2 -0.18 0.00 0.42 -0.51 4.01 3.74 1h8yA1 GLY 224 HA3 -0.89 0.25 0.75 -0.51 4.01 3.61 1h8yA1 TRP 225 H -0.41 0.64 0.44 -0.55 7.97 8.09 1h8yA1 TRP 225 HA -0.09 0.19 0.81 -0.75 4.62 4.77 1h8yA1 TRP 225 HB2 -0.57 0.03 0.01 -0.04 3.23 2.66 1h8yA1 TRP 225 HB3 -0.03 0.00 -0.07 -0.04 3.23 3.09 1h8yA1 TRP 225 HD1 -0.31 0.01 -0.30 -0.04 7.22 6.58 1h8yA1 TRP 225 HE1 -0.15 0.03 -0.08 -0.04 10.20 9.96 1h8yA1 TRP 225 HE3 -0.09 -0.10 -0.23 -0.04 7.59 7.13 1h8yA1 TRP 225 HZ2 -0.50 0.02 -0.04 -0.04 7.44 6.87 1h8yA1 TRP 225 HZ3 -0.07 -0.02 -0.09 -0.04 7.13 6.91 1h8yA1 TRP 225 HH2 -0.09 -0.01 -0.06 -0.04 7.19 6.99 1h8yA1 VAL 226 H 0.13 0.72 0.40 -0.55 8.24 8.95 1h8yA1 VAL 226 HA 0.05 0.27 1.13 -0.75 4.13 4.83 1h8yA1 VAL 226 HB 0.13 -0.06 0.11 -0.04 2.12 2.27 1h8yA1 VAL 226 HG13 -0.02 0.01 -0.32 -0.04 0.97 0.60 1h8yA1 VAL 226 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.76 1h8yA1 GLU 227 H 0.17 0.57 0.32 -0.55 8.60 9.12 1h8yA1 GLU 227 HA 0.10 0.21 0.95 -0.75 4.29 4.80 1h8yA1 GLU 227 HB2 0.24 -0.10 0.28 -0.04 2.09 2.47 1h8yA1 GLU 227 HB3 0.21 0.10 0.05 -0.04 1.99 2.31 1h8yA1 GLU 227 HG2 0.44 0.05 -0.02 -0.04 2.34 2.77 1h8yA1 GLU 227 HG3 0.41 -0.11 -0.17 -0.04 2.34 2.43 1h8yA1 LYS 228 H 0.12 0.55 0.01 -0.55 8.42 8.54 1h8yA1 LYS 228 HA 0.20 0.30 1.16 -0.75 4.32 5.23 1h8yA1 LYS 228 HB2 0.12 -0.02 -0.16 -0.04 1.87 1.77 1h8yA1 LYS 228 HB3 0.25 -0.07 0.07 -0.04 1.79 2.00 1h8yA1 LYS 228 HG2 0.14 -0.02 -0.10 -0.04 1.46 1.43 1h8yA1 LYS 228 HG3 0.18 -0.01 -0.04 -0.04 1.46 1.55 1h8yA1 LYS 228 HD2 -0.00 0.07 0.07 -0.04 1.69 1.78 1h8yA1 LYS 228 HD3 0.12 -0.09 -0.01 -0.04 1.68 1.66 1h8yA1 LYS 228 HE2 0.08 -0.09 -0.03 -0.04 2.99 2.90 1h8yA1 LYS 228 HE3 0.12 -0.09 -0.07 -0.04 2.99 2.92 1h8yA1 GLY 229 H 0.12 0.40 0.23 -0.55 8.43 8.63 1h8yA1 GLY 229 HA2 0.07 0.03 0.41 -0.51 4.01 4.02 1h8yA1 GLY 229 HA3 0.07 -0.04 0.27 -0.51 4.01 3.80 1h8yA1 THR 230 H 0.05 0.09 0.23 -0.55 8.28 8.11 1h8yA1 THR 230 HA 0.06 0.15 0.35 -0.75 4.39 4.19 1h8yA1 THR 230 HB 0.03 -0.00 0.14 -0.04 4.32 4.45 1h8yA1 THR 230 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 1h8yA1 GLU 231 H 0.04 0.48 -0.06 -0.55 8.60 8.51 1h8yA1 GLU 231 HA -0.09 0.14 0.96 -0.75 4.29 4.54 1h8yA1 GLU 231 HB2 -0.03 -0.07 0.09 -0.04 2.09 2.04 1h8yA1 GLU 231 HB3 -0.01 0.11 0.10 -0.04 1.99 2.14 1h8yA1 GLU 231 HG2 -0.29 -0.01 0.03 -0.04 2.34 2.02 1h8yA1 GLU 231 HG3 -0.80 0.05 -0.01 -0.04 2.34 1.54 1h8yA1 VAL 232 H -0.34 0.16 0.28 -0.55 8.24 7.79 1h8yA1 VAL 232 HA -0.22 0.33 0.93 -0.75 4.13 4.41 1h8yA1 VAL 232 HB -0.39 0.07 -0.05 -0.04 2.12 1.72 1h8yA1 VAL 232 HG13 -0.44 -0.03 0.05 -0.04 0.97 0.51 1h8yA1 VAL 232 HG23 -1.32 -0.02 -0.16 -0.04 0.95 -0.59 1h8yA1 TYR 233 H -0.08 0.62 0.35 -0.55 8.29 8.62 1h8yA1 TYR 233 HA -0.16 0.34 1.02 -0.75 4.56 5.00 1h8yA1 TYR 233 HB2 -0.03 -0.09 0.17 -0.04 3.06 3.07 1h8yA1 TYR 233 HB3 0.00 0.02 0.01 -0.04 2.98 2.97 1h8yA1 TYR 233 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.01 1h8yA1 TYR 233 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 1h8yA1 PHE 234 H 0.08 0.45 0.23 -0.55 8.34 8.55 1h8yA1 PHE 234 HA 0.11 0.18 0.93 -0.75 4.62 5.09 1h8yA1 PHE 234 HB2 -0.01 -0.09 0.00 -0.04 3.15 3.00 1h8yA1 PHE 234 HB3 -0.04 0.04 -0.00 -0.04 3.06 3.02 1h8yA1 PHE 234 HD2 -0.14 0.03 -0.21 -0.04 7.28 6.92 1h8yA1 PHE 234 HE2 -0.53 0.14 -0.26 -0.04 7.38 6.70 1h8yA1 PHE 234 HZ -0.74 0.07 -0.07 -0.04 7.32 6.55 1h8yA1 PHE 235 H -0.08 0.80 0.42 -0.55 8.34 8.93 1h8yA1 PHE 235 HA -0.08 0.36 1.13 -0.75 4.62 5.28 1h8yA1 PHE 235 HB2 -0.06 -0.01 0.02 -0.04 3.15 3.06 1h8yA1 PHE 235 HB3 -0.01 -0.01 -0.36 -0.04 3.06 2.64 1h8yA1 PHE 235 HD2 0.10 0.05 -0.32 -0.04 7.28 7.07 1h8yA1 PHE 235 HE2 -0.77 0.01 -0.37 -0.04 7.38 6.21 1h8yA1 PHE 235 HZ -1.28 0.03 -0.26 -0.04 7.32 5.77 1h8yA1 ALA 236 H 0.11 0.51 0.38 -0.55 8.40 8.85 1h8yA1 ALA 236 HA 0.36 0.16 0.82 -0.75 4.34 4.93 1h8yA1 ALA 236 HB3 0.28 -0.01 0.06 -0.04 1.41 1.70 1h8yA1 PHE 237 H 0.72 0.50 0.29 -0.55 8.34 9.29 1h8yA1 PHE 237 HA 0.46 0.29 1.14 -0.75 4.62 5.75 1h8yA1 PHE 237 HB2 0.65 -0.10 0.02 -0.04 3.15 3.67 1h8yA1 PHE 237 HB3 0.54 0.10 0.22 -0.04 3.06 3.88 1h8yA1 PHE 237 HD2 0.23 -0.09 -0.19 -0.04 7.28 7.18 1h8yA1 PHE 237 HE2 -0.12 -0.08 -0.25 -0.04 7.38 6.89 1h8yA1 PHE 237 HZ -0.02 -0.03 -0.22 -0.04 7.32 7.00 1h8yA1 ASN 238 H -0.49 0.43 0.41 -0.55 8.53 8.33 1h8yA1 ASN 238 HA -0.36 0.38 0.37 -0.75 4.76 4.40 1h8yA1 ASN 238 HB2 -1.28 0.03 0.20 -0.04 2.88 1.79 1h8yA1 ASN 238 HB3 -1.71 0.02 0.20 -0.04 2.79 1.27 1h8yA1 ASN 238 HD21 -0.22 0.02 -0.04 -0.04 7.03 6.74 1h8yA1 ASN 238 HD22 -1.28 0.01 -0.10 -0.04 7.74 6.34 1h8yA1 MET 239 H -0.38 0.49 0.36 -0.55 8.47 8.40 1h8yA1 MET 239 HA -0.27 0.09 0.69 -0.75 4.52 4.28 1h8yA1 MET 239 HB2 0.03 0.10 0.10 -0.04 2.15 2.35 1h8yA1 MET 239 HB3 -0.08 -0.02 -0.11 -0.04 2.03 1.78 1h8yA1 MET 239 HG2 0.13 -0.00 -0.05 -0.04 2.63 2.67 1h8yA1 MET 239 HG3 0.04 0.03 -0.32 -0.04 2.56 2.27 1h8yA1 MET 239 HE3 0.05 0.01 -0.06 -0.04 2.10 2.06 1h8yA1 ASP 240 H -0.09 0.50 0.32 -0.55 8.40 8.58 1h8yA1 ASP 240 HA -0.07 0.28 0.80 -0.75 4.63 4.88 1h8yA1 ASP 240 HB2 -0.01 -0.06 0.18 -0.04 2.71 2.78 1h8yA1 ASP 240 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 1h8yA1 ILE 241 H 0.05 0.75 0.13 -0.55 8.25 8.63 1h8yA1 ILE 241 HA 0.04 0.11 0.76 -0.75 4.18 4.34 1h8yA1 ILE 241 HB 0.05 0.11 -0.33 -0.04 1.89 1.68 1h8yA1 ILE 241 HG12 0.14 -0.14 -0.34 -0.04 1.49 1.11 1h8yA1 ILE 241 HG13 0.02 -0.01 0.04 -0.04 1.21 1.21 1h8yA1 ILE 241 HG23 0.25 0.02 -0.35 -0.04 0.93 0.81 1h8yA1 ILE 241 HD13 -0.21 0.02 -0.23 -0.04 0.88 0.43 1h8yA1 ASP 242 H 0.05 0.18 0.10 -0.55 8.40 8.17 1h8yA1 ASP 242 HA 0.08 0.48 0.94 -0.75 4.63 5.38 1h8yA1 ASP 242 HB2 0.04 -0.07 -0.00 -0.04 2.71 2.63 1h8yA1 ASP 242 HB3 0.04 0.15 -0.07 -0.04 2.70 2.78 1h8yA1 ASN 243 H 0.06 0.15 -0.02 -0.55 8.53 8.17 1h8yA1 ASN 243 HA 0.05 0.12 0.56 -0.75 4.76 4.74 1h8yA1 ASN 243 HB2 0.02 0.17 -0.18 -0.04 2.88 2.85 1h8yA1 ASN 243 HB3 0.00 -0.02 0.05 -0.04 2.79 2.78 1h8yA1 ASN 243 HD21 -0.00 0.02 0.00 -0.04 7.03 7.02 1h8yA1 ASN 243 HD22 0.01 0.07 -0.01 -0.04 7.74 7.77 1h8yA1 GLU 244 H 0.06 0.22 0.08 -0.55 8.60 8.42 1h8yA1 GLU 244 HA -0.23 0.08 0.27 -0.75 4.29 3.65 1h8yA1 GLU 244 HB2 -0.00 0.02 0.09 -0.04 2.09 2.15 1h8yA1 GLU 244 HB3 -0.07 0.06 0.06 -0.04 1.99 1.99 1h8yA1 GLU 244 HG2 0.26 -0.01 0.02 -0.04 2.34 2.58 1h8yA1 GLU 244 HG3 0.14 -0.02 0.07 -0.04 2.34 2.50 1h8yA1 ASN 245 H -0.03 0.07 -0.33 -0.55 8.53 7.69 1h8yA1 ASN 245 HA -0.07 0.09 0.40 -0.75 4.76 4.43 1h8yA1 ASN 245 HB2 -0.04 0.05 0.08 -0.04 2.88 2.93 1h8yA1 ASN 245 HB3 -0.03 -0.02 0.06 -0.04 2.79 2.76 1h8yA1 ASN 245 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.95 1h8yA1 ASN 245 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 1h8yA1 LYS 246 H -0.07 0.51 -0.28 -0.55 8.42 8.03 1h8yA1 LYS 246 HA -0.07 0.15 0.79 -0.75 4.32 4.44 1h8yA1 LYS 246 HB2 -0.04 0.04 0.11 -0.04 1.87 1.94 1h8yA1 LYS 246 HB3 -0.03 0.01 0.14 -0.04 1.79 1.87 1h8yA1 LYS 246 HG2 -0.02 -0.09 -0.00 -0.04 1.46 1.30 1h8yA1 LYS 246 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.45 1h8yA1 LYS 246 HD2 -0.02 0.04 0.06 -0.04 1.69 1.73 1h8yA1 LYS 246 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 1h8yA1 LYS 246 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1h8yA1 LYS 246 HE3 0.00 0.04 0.03 -0.04 2.99 3.01 1h8yA1 LEU 247 H -0.17 0.52 -0.20 -0.55 8.37 7.98 1h8yA1 LEU 247 HA -0.18 -0.02 0.22 -0.75 4.35 3.61 1h8yA1 LEU 247 HB2 -0.29 0.36 0.27 -0.04 1.64 1.93 1h8yA1 LEU 247 HB3 -0.20 0.01 0.06 -0.04 1.64 1.48 1h8yA1 LEU 247 HG -0.23 0.00 0.02 -0.04 1.64 1.39 1h8yA1 LEU 247 HD13 -0.56 -0.02 0.03 -0.04 0.93 0.33 1h8yA1 LEU 247 HD23 -0.52 -0.02 0.03 -0.04 0.89 0.35 1h8yA1 PRO 248 HA -0.20 0.05 0.31 -0.51 4.44 4.09 1h8yA1 PRO 248 HB2 -0.14 0.05 -0.04 -0.04 2.28 2.12 1h8yA1 PRO 248 HB3 -0.15 0.01 0.07 -0.04 2.02 1.92 1h8yA1 PRO 248 HG2 -0.10 0.10 0.03 -0.04 2.03 2.02 1h8yA1 PRO 248 HG3 -0.12 0.01 0.03 -0.04 2.03 1.91 1h8yA1 PRO 248 HD2 -0.11 0.23 -0.45 -0.04 3.68 3.30 1h8yA1 PRO 248 HD3 -0.13 0.08 0.01 -0.04 3.65 3.56 1h8yA1 LEU 249 H -0.13 0.59 -0.34 -0.55 8.37 7.95 1h8yA1 LEU 249 HA -0.22 -0.02 0.32 -0.75 4.35 3.67 1h8yA1 LEU 249 HB2 -0.07 0.15 0.06 -0.04 1.64 1.75 1h8yA1 LEU 249 HB3 -0.12 -0.06 0.03 -0.04 1.64 1.45 1h8yA1 LEU 249 HG -0.10 -0.05 0.03 -0.04 1.64 1.48 1h8yA1 LEU 249 HD13 -0.04 0.03 0.07 -0.04 0.93 0.95 1h8yA1 LEU 249 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.73 1h8yA1 ARG 250 H -0.15 0.47 -0.28 -0.55 8.46 7.94 1h8yA1 ARG 250 HA -0.23 0.00 0.21 -0.75 4.34 3.56 1h8yA1 ARG 250 HB2 0.11 -0.08 -0.03 -0.04 1.90 1.86 1h8yA1 ARG 250 HB3 -0.09 0.34 0.12 -0.04 1.80 2.13 1h8yA1 ARG 250 HG2 0.33 -0.11 -0.34 -0.04 1.67 1.51 1h8yA1 ARG 250 HG3 0.22 -0.08 -0.03 -0.04 1.67 1.74 1h8yA1 ARG 250 HD2 -0.29 -0.05 -0.59 -0.04 3.22 2.26 1h8yA1 ARG 250 HD3 0.16 0.16 0.14 -0.04 3.22 3.64 1h8yA1 LYS 251 H -0.43 0.32 -0.35 -0.55 8.42 7.41 1h8yA1 LYS 251 HA -0.98 0.19 0.94 -0.75 4.32 3.71 1h8yA1 LYS 251 HB2 -0.56 0.08 0.08 -0.04 1.87 1.43 1h8yA1 LYS 251 HB3 -0.95 -0.05 -0.02 -0.04 1.79 0.74 1h8yA1 LYS 251 HG2 -2.29 0.00 -0.05 -0.04 1.46 -0.92 1h8yA1 LYS 251 HG3 -0.76 0.00 -0.15 -0.04 1.46 0.51 1h8yA1 LYS 251 HD2 -0.39 0.00 -0.04 -0.04 1.69 1.22 1h8yA1 LYS 251 HD3 -0.56 -0.01 -0.04 -0.04 1.68 1.02 1h8yA1 LYS 251 HE2 -0.33 -0.01 -0.07 -0.04 2.99 2.54 1h8yA1 LYS 251 HE3 -0.33 -0.01 -0.05 -0.04 2.99 2.56 1h8yA1 SER 252 H -0.40 0.34 0.05 -0.55 8.46 7.91 1h8yA1 SER 252 HA -0.33 0.03 0.09 -0.75 4.49 3.53 1h8yA1 SER 252 HB2 -0.22 -0.02 -0.01 -0.04 3.95 3.66 1h8yA1 SER 252 HB3 -0.24 0.03 0.02 -0.04 3.93 3.70 1h8yA1 ILE 253 H -0.49 0.68 0.02 -0.55 8.25 7.91 1h8yA1 ILE 253 HA -0.39 0.05 0.57 -0.75 4.18 3.66 1h8yA1 ILE 253 HB -0.76 0.14 0.01 -0.04 1.89 1.24 1h8yA1 ILE 253 HG12 -0.34 0.04 -0.05 -0.04 1.49 1.10 1h8yA1 ILE 253 HG13 -0.31 -0.04 0.03 -0.04 1.21 0.85 1h8yA1 ILE 253 HG23 -0.79 -0.04 -0.25 -0.04 0.93 -0.19 1h8yA1 ILE 253 HD13 -0.20 -0.01 -0.10 -0.04 0.88 0.52 1h8yA1 PRO 254 HA -1.23 -0.03 0.26 -0.51 4.44 2.92 1h8yA1 PRO 254 HB2 -0.08 0.07 -0.13 -0.04 2.28 2.10 1h8yA1 PRO 254 HB3 -0.79 -0.03 -0.03 -0.04 2.02 1.12 1h8yA1 PRO 254 HG2 -0.15 0.22 -0.04 -0.04 2.03 2.01 1h8yA1 PRO 254 HG3 -0.76 -0.01 -0.03 -0.04 2.03 1.19 1h8yA1 PRO 254 HD2 -0.73 0.02 -0.64 -0.04 3.68 2.28 1h8yA1 PRO 254 HD3 -1.43 0.09 -0.07 -0.04 3.65 2.20 1h8yA1 THR 255 H -0.34 0.68 -0.23 -0.55 8.28 7.84 1h8yA1 THR 255 HA -0.16 -0.04 0.39 -0.75 4.39 3.83 1h8yA1 THR 255 HB -0.25 0.04 0.03 -0.04 4.32 4.10 1h8yA1 THR 255 HG23 -0.12 -0.02 -0.16 -0.04 1.22 0.87 1h8yA1 LYS 256 H -0.29 0.65 -0.20 -0.55 8.42 8.03 1h8yA1 LYS 256 HA -0.17 0.00 0.42 -0.75 4.32 3.82 1h8yA1 LYS 256 HB2 -0.25 0.10 0.20 -0.04 1.87 1.88 1h8yA1 LYS 256 HB3 -0.15 -0.08 0.01 -0.04 1.79 1.53 1h8yA1 LYS 256 HG2 -0.14 -0.07 0.01 -0.04 1.46 1.22 1h8yA1 LYS 256 HG3 -0.20 0.25 0.11 -0.04 1.46 1.59 1h8yA1 LYS 256 HD2 -0.16 -0.00 -0.02 -0.04 1.69 1.46 1h8yA1 LYS 256 HD3 -0.11 -0.04 -0.02 -0.04 1.68 1.47 1h8yA1 LYS 256 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.80 1h8yA1 LYS 256 HE3 -0.14 -0.00 -0.04 -0.04 2.99 2.77 1h8yA1 ILE 257 H -0.43 0.58 -0.18 -0.55 8.25 7.67 1h8yA1 ILE 257 HA -0.31 -0.00 0.33 -0.75 4.18 3.44 1h8yA1 ILE 257 HB -0.82 0.10 0.11 -0.04 1.89 1.24 1h8yA1 ILE 257 HG12 -0.37 -0.06 -0.00 -0.04 1.49 1.02 1h8yA1 ILE 257 HG13 -0.40 0.14 0.00 -0.04 1.21 0.91 1h8yA1 ILE 257 HG23 -1.50 -0.03 -0.13 -0.04 0.93 -0.77 1h8yA1 ILE 257 HD13 -0.36 -0.03 -0.14 -0.04 0.88 0.30 1h8yA1 MET 258 H -0.35 0.79 -0.08 -0.55 8.47 8.28 1h8yA1 MET 258 HA -0.21 -0.01 0.14 -0.75 4.52 3.69 1h8yA1 MET 258 HB2 -0.25 0.08 0.06 -0.04 2.15 2.00 1h8yA1 MET 258 HB3 -0.26 -0.11 -0.08 -0.04 2.03 1.53 1h8yA1 MET 258 HG2 -0.11 -0.04 -0.11 -0.04 2.63 2.33 1h8yA1 MET 258 HG3 -0.14 0.10 -0.04 -0.04 2.56 2.44 1h8yA1 MET 258 HE3 -0.80 0.02 -0.26 -0.04 2.10 1.02 1h8yA1 ALA 259 H -0.19 0.74 -0.21 -0.55 8.40 8.20 1h8yA1 ALA 259 HA -0.14 0.10 0.46 -0.75 4.34 4.01 1h8yA1 ALA 259 HB3 -0.11 -0.00 -0.02 -0.04 1.41 1.24 1h8yA1 SER 260 H -0.11 0.57 -0.12 -0.55 8.46 8.26 1h8yA1 SER 260 HA -0.03 0.04 0.46 -0.75 4.49 4.21 1h8yA1 SER 260 HB2 0.02 -0.08 0.10 -0.04 3.95 3.96 1h8yA1 SER 260 HB3 -0.04 0.07 0.12 -0.04 3.93 4.04 1h8yA1 GLU 261 H -0.08 0.34 -0.35 -0.55 8.60 7.97 1h8yA1 GLU 261 HA 0.04 0.08 0.61 -0.75 4.29 4.27 1h8yA1 GLU 261 HB2 -0.11 0.02 -0.02 -0.04 2.09 1.94 1h8yA1 GLU 261 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1h8yA1 GLU 261 HG2 0.10 0.04 -0.08 -0.04 2.34 2.35 1h8yA1 GLU 261 HG3 0.02 -0.06 -0.12 -0.04 2.34 2.14 1h8yA1 GLY 262 H -0.07 0.41 -0.56 -0.55 8.43 7.66 1h8yA1 GLY 262 HA2 -0.06 0.09 0.27 -0.51 4.01 3.80 1h8yA1 GLY 262 HA3 -0.04 0.00 0.21 -0.51 4.01 3.68 1h8yA1 ILE 263 H -0.22 0.44 -0.12 -0.55 8.25 7.81 1h8yA1 ILE 263 HA -0.26 0.11 0.53 -0.75 4.18 3.81 1h8yA1 ILE 263 HB -0.36 -0.05 -0.05 -0.04 1.89 1.40 1h8yA1 ILE 263 HG12 -1.59 -0.02 -0.10 -0.04 1.49 -0.26 1h8yA1 ILE 263 HG13 -0.46 0.12 -0.25 -0.04 1.21 0.58 1h8yA1 ILE 263 HG23 -0.39 -0.02 -0.31 -0.04 0.93 0.17 1h8yA1 ILE 263 HD13 -0.45 -0.02 -0.08 -0.04 0.88 0.29 1h8yA1 ILE 264 H -0.27 0.15 -0.18 -0.55 8.25 7.41 1h8yA1 ILE 264 HA -0.92 0.26 0.66 -0.75 4.18 3.42 1h8yA1 ILE 264 HB -0.27 -0.14 0.06 -0.04 1.89 1.50 1h8yA1 ILE 264 HG12 -0.24 -0.03 -0.17 -0.04 1.49 1.01 1h8yA1 ILE 264 HG13 -0.15 -0.06 -0.15 -0.04 1.21 0.81 1h8yA1 ILE 264 HG23 -0.58 0.02 -0.21 -0.04 0.93 0.12 1h8yA1 ILE 264 HD13 -0.12 0.01 -0.09 -0.04 0.88 0.64 1h8yA1 GLY 265 H 0.10 0.14 -0.02 -0.55 8.43 8.10 1h8yA1 GLY 265 HA2 -0.00 0.25 0.66 -0.51 4.01 4.41 1h8yA1 GLY 265 HA3 0.09 0.01 0.23 -0.51 4.01 3.84 1h8yA1 GLY 266 H -0.02 -0.01 -0.39 -0.55 8.43 7.46 1h8yA1 GLY 266 HA2 -0.03 0.03 0.05 -0.51 4.01 3.54 1h8yA1 GLY 266 HA3 -0.05 0.13 0.04 -0.51 4.01 3.62