============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 2 1.000 37.081 140.300 8.099 -99.200 -91.000 PHE 24 1.000 38.693 135.467 7.730 -99.200 -91.000 PHE 82 1.000 46.450 135.932 17.377 -99.200 -91.000 TYR 110 0.840 27.130 107.380 12.043 -99.200 -91.000 PHE 114 1.000 27.078 112.128 10.875 -99.200 -91.000 PHE 118 1.000 26.454 117.475 13.635 -99.200 -91.000 HIS 131 0.900 36.821 132.027 25.066 -99.200 -91.000 HIS 152 0.900 25.719 114.594 -3.397 -99.200 -91.000 TYR 155 0.840 29.851 111.075 -1.953 -99.200 -91.000 TYR 157 0.840 27.790 105.756 6.816 -99.200 -91.000 TYR 158 0.840 31.840 114.902 2.621 -99.200 -91.000 TYR 168 0.840 25.833 122.732 15.992 -99.200 -91.000 HIS 179 0.900 23.235 134.024 24.424 -99.200 -91.000 PHE 195 1.000 36.502 116.652 -0.275 -99.200 -91.000 TYR 210 0.840 39.688 118.779 -7.875 -99.200 -91.000 PHE 212 1.000 34.615 114.729 -17.639 -99.200 -91.000 HIS 224 0.900 35.390 129.313 -12.920 -99.200 -91.000 PHE 237 1.000 28.799 139.426 1.785 -99.200 -91.000 TYR 246 0.840 17.645 142.024 7.974 -99.200 -91.000 HIS 267 0.900 20.878 111.491 -21.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhlB1 ARG 3 HA 0.12 -0.02 0.27 -0.75 4.34 3.96 1xhlB1 ARG 3 HB2 -0.03 -0.04 0.06 -0.04 1.90 1.85 1xhlB1 ARG 3 HB3 0.00 -0.12 0.01 -0.04 1.80 1.65 1xhlB1 ARG 3 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1xhlB1 ARG 3 HG3 0.05 0.11 0.03 -0.04 1.67 1.82 1xhlB1 ARG 3 HD2 0.05 -0.00 0.06 -0.04 3.22 3.29 1xhlB1 ARG 3 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 1xhlB1 PHE 4 H 0.24 0.87 0.15 -0.55 8.34 9.05 1xhlB1 PHE 4 HA 0.03 0.15 0.71 -0.75 4.62 4.76 1xhlB1 PHE 4 HB2 0.12 0.06 -0.10 -0.04 3.15 3.19 1xhlB1 PHE 4 HB3 0.07 -0.09 0.06 -0.04 3.06 3.06 1xhlB1 PHE 4 HD2 0.08 -0.03 -0.15 -0.04 7.28 7.14 1xhlB1 PHE 4 HE2 0.10 0.09 -0.21 -0.04 7.38 7.31 1xhlB1 PHE 4 HZ 0.10 0.19 -0.24 -0.04 7.32 7.33 1xhlB1 SER 5 H 0.04 0.07 -0.13 -0.55 8.46 7.90 1xhlB1 SER 5 HA 0.04 0.28 0.51 -0.75 4.49 4.56 1xhlB1 SER 5 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 1xhlB1 SER 5 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 1xhlB1 GLY 6 H -0.01 0.49 0.35 -0.55 8.43 8.71 1xhlB1 GLY 6 HA2 -0.04 -0.03 0.40 -0.51 4.01 3.83 1xhlB1 GLY 6 HA3 -0.01 0.06 0.56 -0.51 4.01 4.11 1xhlB1 LYS 7 H 0.04 0.45 -0.58 -0.55 8.42 7.77 1xhlB1 LYS 7 HA 0.00 0.02 0.39 -0.75 4.32 3.97 1xhlB1 LYS 7 HB2 0.17 0.13 0.06 -0.04 1.87 2.19 1xhlB1 LYS 7 HB3 0.08 -0.09 -0.09 -0.04 1.79 1.65 1xhlB1 LYS 7 HG2 0.07 0.07 -0.21 -0.04 1.46 1.35 1xhlB1 LYS 7 HG3 0.22 -0.02 -0.02 -0.04 1.46 1.60 1xhlB1 LYS 7 HD2 0.06 -0.05 0.00 -0.04 1.69 1.66 1xhlB1 LYS 7 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 1xhlB1 LYS 7 HE2 0.01 0.06 0.00 -0.04 2.99 3.02 1xhlB1 LYS 7 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1xhlB1 SER 8 H -0.03 0.10 0.18 -0.55 8.46 8.17 1xhlB1 SER 8 HA -0.24 0.28 0.89 -0.75 4.49 4.66 1xhlB1 SER 8 HB2 0.01 0.13 0.00 -0.04 3.95 4.05 1xhlB1 SER 8 HB3 0.02 -0.33 0.08 -0.04 3.93 3.65 1xhlB1 VAL 9 H -0.18 0.87 0.36 -0.55 8.24 8.75 1xhlB1 VAL 9 HA -0.19 0.19 1.24 -0.75 4.13 4.62 1xhlB1 VAL 9 HB -0.39 -0.01 -0.01 -0.04 2.12 1.67 1xhlB1 VAL 9 HG13 -0.98 -0.03 -0.30 -0.04 0.97 -0.38 1xhlB1 VAL 9 HG23 -0.46 0.03 -0.31 -0.04 0.95 0.17 1xhlB1 ILE 10 H -0.11 0.76 0.37 -0.55 8.25 8.71 1xhlB1 ILE 10 HA -0.02 0.16 1.01 -0.75 4.18 4.57 1xhlB1 ILE 10 HB -0.04 0.04 0.26 -0.04 1.89 2.11 1xhlB1 ILE 10 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 1xhlB1 ILE 10 HG13 0.00 0.02 -0.14 -0.04 1.21 1.05 1xhlB1 ILE 10 HG23 -0.02 -0.04 -0.17 -0.04 0.93 0.66 1xhlB1 ILE 10 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 1xhlB1 ILE 11 H -0.02 0.66 0.24 -0.55 8.25 8.58 1xhlB1 ILE 11 HA -0.01 0.20 1.16 -0.75 4.18 4.78 1xhlB1 ILE 11 HB 0.03 -0.03 0.19 -0.04 1.89 2.03 1xhlB1 ILE 11 HG12 0.15 -0.03 -0.18 -0.04 1.49 1.39 1xhlB1 ILE 11 HG13 -0.07 0.06 -0.31 -0.04 1.21 0.85 1xhlB1 ILE 11 HG23 0.06 0.04 -0.07 -0.04 0.93 0.92 1xhlB1 ILE 11 HD13 -0.11 -0.00 -0.25 -0.04 0.88 0.47 1xhlB1 THR 12 H 0.01 0.47 0.23 -0.55 8.28 8.44 1xhlB1 THR 12 HA 0.01 0.06 0.51 -0.75 4.39 4.21 1xhlB1 THR 12 HB 0.01 -0.07 0.13 -0.04 4.32 4.35 1xhlB1 THR 12 HG23 0.00 0.06 -0.01 -0.04 1.22 1.24 1xhlB1 GLY 13 H 0.02 0.13 0.20 -0.55 8.43 8.23 1xhlB1 GLY 13 HA2 0.02 -0.06 0.46 -0.51 4.01 3.92 1xhlB1 GLY 13 HA3 0.03 0.02 0.43 -0.51 4.01 3.99 1xhlB1 SER 14 H 0.02 0.42 0.11 -0.55 8.46 8.46 1xhlB1 SER 14 HA 0.03 0.02 0.65 -0.75 4.49 4.44 1xhlB1 SER 14 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 1xhlB1 SER 14 HB3 0.04 0.14 -0.11 -0.04 3.93 3.95 1xhlB1 SER 15 H 0.02 0.07 -0.25 -0.55 8.46 7.76 1xhlB1 SER 15 HA 0.02 0.26 0.51 -0.75 4.49 4.51 1xhlB1 SER 15 HB2 0.01 -0.03 -0.08 -0.04 3.95 3.81 1xhlB1 SER 15 HB3 0.01 0.03 -0.18 -0.04 3.93 3.74 1xhlB1 ASN 16 H 0.02 0.26 -0.37 -0.55 8.53 7.90 1xhlB1 ASN 16 HA 0.02 0.15 0.35 -0.75 4.76 4.53 1xhlB1 ASN 16 HB2 0.02 0.07 -0.47 -0.04 2.88 2.46 1xhlB1 ASN 16 HB3 0.03 -0.05 -0.11 -0.04 2.79 2.62 1xhlB1 ASN 16 HD21 0.03 0.03 0.07 -0.04 7.03 7.11 1xhlB1 ASN 16 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1xhlB1 GLY 17 H 0.02 0.15 0.13 -0.55 8.43 8.19 1xhlB1 GLY 17 HA2 0.01 0.11 0.38 -0.51 4.01 4.00 1xhlB1 GLY 17 HA3 0.03 -0.06 0.42 -0.51 4.01 3.89 1xhlB1 ILE 18 H 0.02 0.13 0.20 -0.55 8.25 8.05 1xhlB1 ILE 18 HA -0.00 0.02 0.43 -0.75 4.18 3.87 1xhlB1 ILE 18 HB 0.02 0.06 0.14 -0.04 1.89 2.08 1xhlB1 ILE 18 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 1xhlB1 ILE 18 HG13 -0.01 -0.16 0.12 -0.04 1.21 1.12 1xhlB1 ILE 18 HG23 0.01 0.04 -0.15 -0.04 0.93 0.79 1xhlB1 ILE 18 HD13 -0.02 0.04 -0.00 -0.04 0.88 0.86 1xhlB1 GLY 19 H 0.04 0.17 0.02 -0.55 8.43 8.11 1xhlB1 GLY 19 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 1xhlB1 GLY 19 HA3 0.04 0.36 0.24 -0.51 4.01 4.13 1xhlB1 ARG 20 H 0.02 0.31 -0.44 -0.55 8.46 7.81 1xhlB1 ARG 20 HA 0.03 0.17 0.40 -0.75 4.34 4.19 1xhlB1 ARG 20 HB2 0.02 -0.08 -0.27 -0.04 1.90 1.53 1xhlB1 ARG 20 HB3 0.01 0.11 -0.20 -0.04 1.80 1.68 1xhlB1 ARG 20 HG2 0.01 0.02 -0.40 -0.04 1.67 1.26 1xhlB1 ARG 20 HG3 0.01 0.05 -0.08 -0.04 1.67 1.61 1xhlB1 ARG 20 HD2 0.01 -0.11 -0.13 -0.04 3.22 2.95 1xhlB1 ARG 20 HD3 0.01 0.06 -0.13 -0.04 3.22 3.11 1xhlB1 SER 21 H 0.01 0.40 -0.11 -0.55 8.46 8.21 1xhlB1 SER 21 HA -0.01 0.05 0.31 -0.75 4.49 4.08 1xhlB1 SER 21 HB2 -0.02 0.09 -0.04 -0.04 3.95 3.95 1xhlB1 SER 21 HB3 -0.03 -0.01 -0.16 -0.04 3.93 3.69 1xhlB1 ALA 22 H 0.00 0.61 -0.17 -0.55 8.40 8.30 1xhlB1 ALA 22 HA -0.14 0.00 0.34 -0.75 4.34 3.78 1xhlB1 ALA 22 HB3 0.06 0.02 0.03 -0.04 1.41 1.49 1xhlB1 ALA 23 H 0.07 0.51 -0.22 -0.55 8.40 8.21 1xhlB1 ALA 23 HA 0.20 0.02 0.32 -0.75 4.34 4.12 1xhlB1 ALA 23 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 1xhlB1 VAL 24 H 0.02 0.49 -0.13 -0.55 8.24 8.07 1xhlB1 VAL 24 HA 0.02 0.05 0.36 -0.75 4.13 3.81 1xhlB1 VAL 24 HB 0.00 0.03 -0.03 -0.04 2.12 2.08 1xhlB1 VAL 24 HG13 0.01 0.06 -0.04 -0.04 0.97 0.96 1xhlB1 VAL 24 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90 1xhlB1 ILE 25 H -0.06 0.51 -0.21 -0.55 8.25 7.94 1xhlB1 ILE 25 HA -0.06 0.02 0.36 -0.75 4.18 3.74 1xhlB1 ILE 25 HB -0.32 0.08 0.10 -0.04 1.89 1.71 1xhlB1 ILE 25 HG12 -0.09 0.36 0.01 -0.04 1.49 1.73 1xhlB1 ILE 25 HG13 -0.12 -0.11 -0.13 -0.04 1.21 0.80 1xhlB1 ILE 25 HG23 -0.17 -0.01 -0.17 -0.04 0.93 0.55 1xhlB1 ILE 25 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.69 1xhlB1 PHE 26 H -0.15 0.68 -0.05 -0.55 8.34 8.26 1xhlB1 PHE 26 HA -0.28 0.02 0.25 -0.75 4.62 3.85 1xhlB1 PHE 26 HB2 -0.13 0.08 0.06 -0.04 3.15 3.12 1xhlB1 PHE 26 HB3 -0.19 -0.00 -0.16 -0.04 3.06 2.66 1xhlB1 PHE 26 HD2 -0.65 0.01 -0.23 -0.04 7.28 6.37 1xhlB1 PHE 26 HE2 -0.52 -0.01 -0.17 -0.04 7.38 6.64 1xhlB1 PHE 26 HZ -0.15 0.02 -0.24 -0.04 7.32 6.90 1xhlB1 ALA 27 H 0.08 0.57 -0.28 -0.55 8.40 8.22 1xhlB1 ALA 27 HA 0.03 0.17 0.41 -0.75 4.34 4.19 1xhlB1 ALA 27 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 1xhlB1 LYS 28 H 0.02 0.68 -0.05 -0.55 8.42 8.51 1xhlB1 LYS 28 HA 0.02 0.04 0.42 -0.75 4.32 4.05 1xhlB1 LYS 28 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 1xhlB1 LYS 28 HB3 0.01 -0.08 0.05 -0.04 1.79 1.74 1xhlB1 LYS 28 HG2 0.01 0.03 0.07 -0.04 1.46 1.52 1xhlB1 LYS 28 HG3 0.00 0.14 0.08 -0.04 1.46 1.64 1xhlB1 LYS 28 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 1xhlB1 LYS 28 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1xhlB1 LYS 28 HE2 0.00 0.06 0.02 -0.04 2.99 3.03 1xhlB1 LYS 28 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1xhlB1 GLU 29 H 0.06 0.42 -0.56 -0.55 8.60 7.98 1xhlB1 GLU 29 HA 0.09 0.08 0.57 -0.75 4.29 4.28 1xhlB1 GLU 29 HB2 0.22 0.15 0.06 -0.04 2.09 2.48 1xhlB1 GLU 29 HB3 0.38 -0.19 0.13 -0.04 1.99 2.27 1xhlB1 GLU 29 HG2 0.04 0.19 -0.08 -0.04 2.34 2.45 1xhlB1 GLU 29 HG3 0.14 -0.09 -0.15 -0.04 2.34 2.20 1xhlB1 GLY 30 H 0.06 0.55 -0.58 -0.55 8.43 7.92 1xhlB1 GLY 30 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 1xhlB1 GLY 30 HA3 0.05 -0.06 0.46 -0.51 4.01 3.96 1xhlB1 ALA 31 H 0.07 0.36 -0.04 -0.55 8.40 8.24 1xhlB1 ALA 31 HA -0.01 0.23 0.78 -0.75 4.34 4.58 1xhlB1 ALA 31 HB3 0.02 -0.05 -0.20 -0.04 1.41 1.15 1xhlB1 GLN 32 H -0.24 0.78 0.26 -0.55 8.47 8.72 1xhlB1 GLN 32 HA -0.33 0.22 0.81 -0.75 4.36 4.31 1xhlB1 GLN 32 HB2 -1.01 -0.05 0.19 -0.04 2.15 1.24 1xhlB1 GLN 32 HB3 -2.14 -0.01 0.03 -0.04 2.02 -0.15 1xhlB1 GLN 32 HG2 -0.30 -0.04 0.00 -0.04 2.40 2.02 1xhlB1 GLN 32 HG3 -0.27 -0.01 -0.05 -0.04 2.39 2.02 1xhlB1 GLN 32 HE21 -0.06 0.05 0.04 -0.04 6.97 6.96 1xhlB1 GLN 32 HE22 -0.21 0.17 -0.17 -0.04 7.69 7.44 1xhlB1 VAL 33 H -0.08 0.59 0.27 -0.55 8.24 8.48 1xhlB1 VAL 33 HA -0.06 0.31 1.31 -0.75 4.13 4.93 1xhlB1 VAL 33 HB -0.00 -0.07 -0.09 -0.04 2.12 1.92 1xhlB1 VAL 33 HG13 -0.04 0.05 -0.32 -0.04 0.97 0.62 1xhlB1 VAL 33 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 1xhlB1 THR 34 H 0.06 0.80 0.41 -0.55 8.28 9.00 1xhlB1 THR 34 HA 0.11 0.24 0.98 -0.75 4.39 4.97 1xhlB1 THR 34 HB 0.05 -0.08 0.26 -0.04 4.32 4.51 1xhlB1 THR 34 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.05 1xhlB1 ILE 35 H 0.04 0.36 0.10 -0.55 8.25 8.21 1xhlB1 ILE 35 HA 0.02 0.18 0.91 -0.75 4.18 4.54 1xhlB1 ILE 35 HB 0.02 -0.04 -0.05 -0.04 1.89 1.78 1xhlB1 ILE 35 HG12 0.04 0.09 -0.11 -0.04 1.49 1.46 1xhlB1 ILE 35 HG13 0.02 -0.15 -0.05 -0.04 1.21 0.99 1xhlB1 ILE 35 HG23 0.04 0.03 -0.16 -0.04 0.93 0.79 1xhlB1 ILE 35 HD13 0.02 0.02 -0.11 -0.04 0.88 0.77 1xhlB1 THR 36 H 0.01 0.20 0.24 -0.55 8.28 8.19 1xhlB1 THR 36 HA 0.00 0.24 0.83 -0.75 4.39 4.71 1xhlB1 THR 36 HB -0.00 0.13 -0.22 -0.04 4.32 4.19 1xhlB1 THR 36 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.09 1xhlB1 GLY 37 H 0.00 0.63 0.40 -0.55 8.43 8.91 1xhlB1 GLY 37 HA2 0.01 0.00 0.48 -0.51 4.01 3.99 1xhlB1 GLY 37 HA3 0.01 -0.04 0.44 -0.51 4.01 3.91 1xhlB1 ARG 38 H 0.00 0.01 0.21 -0.55 8.46 8.13 1xhlB1 ARG 38 HA -0.00 0.23 0.90 -0.75 4.34 4.71 1xhlB1 ARG 38 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.93 1xhlB1 ARG 38 HB3 -0.01 0.05 0.01 -0.04 1.80 1.81 1xhlB1 ARG 38 HG2 -0.01 0.02 -0.20 -0.04 1.67 1.44 1xhlB1 ARG 38 HG3 -0.00 -0.01 -0.05 -0.04 1.67 1.57 1xhlB1 ARG 38 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.22 1xhlB1 ARG 38 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.12 1xhlB1 ASN 39 H 0.00 -0.02 0.12 -0.55 8.53 8.08 1xhlB1 ASN 39 HA -0.00 0.17 0.63 -0.75 4.76 4.80 1xhlB1 ASN 39 HB2 -0.00 0.08 0.13 -0.04 2.88 3.05 1xhlB1 ASN 39 HB3 0.00 -0.01 0.22 -0.04 2.79 2.96 1xhlB1 ASN 39 HD21 -0.00 0.07 0.03 -0.04 7.03 7.08 1xhlB1 ASN 39 HD22 -0.00 0.06 0.04 -0.04 7.74 7.80 1xhlB1 GLU 40 H -0.00 0.32 0.22 -0.55 8.60 8.59 1xhlB1 GLU 40 HA 0.00 0.09 0.26 -0.75 4.29 3.88 1xhlB1 GLU 40 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 1xhlB1 GLU 40 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.99 1xhlB1 GLU 40 HG2 -0.00 0.01 0.01 -0.04 2.34 2.31 1xhlB1 GLU 40 HG3 -0.00 0.07 0.09 -0.04 2.34 2.45 1xhlB1 ASP 41 H 0.00 0.08 -0.15 -0.55 8.40 7.78 1xhlB1 ASP 41 HA 0.00 0.17 0.47 -0.75 4.63 4.52 1xhlB1 ASP 41 HB2 0.00 -0.07 0.08 -0.04 2.71 2.68 1xhlB1 ASP 41 HB3 0.00 0.08 -0.01 -0.04 2.70 2.73 1xhlB1 ARG 42 H 0.00 0.05 -0.14 -0.55 8.46 7.82 1xhlB1 ARG 42 HA 0.01 0.09 0.49 -0.75 4.34 4.17 1xhlB1 ARG 42 HB2 0.01 -0.10 0.16 -0.04 1.90 1.93 1xhlB1 ARG 42 HB3 0.01 0.48 0.16 -0.04 1.80 2.41 1xhlB1 ARG 42 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 1xhlB1 ARG 42 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 1xhlB1 ARG 42 HD2 0.01 0.09 0.09 -0.04 3.22 3.37 1xhlB1 ARG 42 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1xhlB1 LEU 43 H 0.01 0.49 -0.21 -0.55 8.37 8.11 1xhlB1 LEU 43 HA 0.01 0.02 0.34 -0.75 4.35 3.96 1xhlB1 LEU 43 HB2 0.01 -0.08 -0.15 -0.04 1.64 1.37 1xhlB1 LEU 43 HB3 0.00 0.12 -0.05 -0.04 1.64 1.67 1xhlB1 LEU 43 HG 0.01 0.05 -0.30 -0.04 1.64 1.36 1xhlB1 LEU 43 HD13 0.01 -0.00 -0.38 -0.04 0.93 0.52 1xhlB1 LEU 43 HD23 0.00 -0.01 -0.34 -0.04 0.89 0.49 1xhlB1 GLU 44 H 0.01 0.41 -0.30 -0.55 8.60 8.17 1xhlB1 GLU 44 HA 0.01 0.04 0.38 -0.75 4.29 3.97 1xhlB1 GLU 44 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1xhlB1 GLU 44 HB3 0.00 0.16 0.18 -0.04 1.99 2.29 1xhlB1 GLU 44 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1xhlB1 GLU 44 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.13 1xhlB1 GLU 45 H 0.01 0.34 -0.25 -0.55 8.60 8.16 1xhlB1 GLU 45 HA 0.01 0.03 0.40 -0.75 4.29 3.97 1xhlB1 GLU 45 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1xhlB1 GLU 45 HB3 0.01 0.15 0.18 -0.04 1.99 2.28 1xhlB1 GLU 45 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1xhlB1 GLU 45 HG3 0.01 0.00 -0.19 -0.04 2.34 2.12 1xhlB1 THR 46 H 0.01 0.43 -0.27 -0.55 8.28 7.90 1xhlB1 THR 46 HA 0.01 -0.01 0.38 -0.75 4.39 4.02 1xhlB1 THR 46 HB 0.02 0.13 0.15 -0.04 4.32 4.57 1xhlB1 THR 46 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 1xhlB1 LYS 47 H 0.01 0.47 -0.13 -0.55 8.42 8.22 1xhlB1 LYS 47 HA 0.02 0.04 0.35 -0.75 4.32 3.98 1xhlB1 LYS 47 HB2 0.02 -0.01 0.08 -0.04 1.87 1.91 1xhlB1 LYS 47 HB3 0.01 0.14 0.17 -0.04 1.79 2.07 1xhlB1 LYS 47 HG2 0.02 -0.01 -0.21 -0.04 1.46 1.21 1xhlB1 LYS 47 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1xhlB1 LYS 47 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1xhlB1 LYS 47 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1xhlB1 LYS 47 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1xhlB1 LYS 47 HE3 0.02 0.08 -0.00 -0.04 2.99 3.05 1xhlB1 GLN 48 H 0.01 0.56 -0.20 -0.55 8.47 8.30 1xhlB1 GLN 48 HA 0.01 0.02 0.42 -0.75 4.36 4.05 1xhlB1 GLN 48 HB2 0.01 0.10 0.12 -0.04 2.15 2.34 1xhlB1 GLN 48 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 1xhlB1 GLN 48 HG2 0.01 0.25 0.05 -0.04 2.40 2.67 1xhlB1 GLN 48 HG3 0.01 -0.07 -0.03 -0.04 2.39 2.26 1xhlB1 GLN 48 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1xhlB1 GLN 48 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1xhlB1 GLN 49 H 0.01 0.46 -0.24 -0.55 8.47 8.16 1xhlB1 GLN 49 HA 0.01 0.01 0.41 -0.75 4.36 4.04 1xhlB1 GLN 49 HB2 0.01 0.15 0.13 -0.04 2.15 2.39 1xhlB1 GLN 49 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 1xhlB1 GLN 49 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 1xhlB1 GLN 49 HG3 0.01 0.36 0.08 -0.04 2.39 2.80 1xhlB1 GLN 49 HE21 0.01 -0.10 -0.08 -0.04 6.97 6.75 1xhlB1 GLN 49 HE22 0.01 -0.00 -0.09 -0.04 7.69 7.57 1xhlB1 ILE 50 H 0.01 0.44 -0.22 -0.55 8.25 7.94 1xhlB1 ILE 50 HA 0.01 0.04 0.42 -0.75 4.18 3.90 1xhlB1 ILE 50 HB 0.02 0.12 0.13 -0.04 1.89 2.12 1xhlB1 ILE 50 HG12 0.02 -0.04 -0.09 -0.04 1.49 1.34 1xhlB1 ILE 50 HG13 0.02 0.14 0.00 -0.04 1.21 1.33 1xhlB1 ILE 50 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1xhlB1 ILE 50 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 1xhlB1 LEU 51 H 0.01 0.55 -0.04 -0.55 8.37 8.35 1xhlB1 LEU 51 HA 0.01 0.27 0.43 -0.75 4.35 4.31 1xhlB1 LEU 51 HB2 0.01 0.02 0.18 -0.04 1.64 1.81 1xhlB1 LEU 51 HB3 0.01 -0.06 0.00 -0.04 1.64 1.55 1xhlB1 LEU 51 HG 0.02 0.13 0.03 -0.04 1.64 1.78 1xhlB1 LEU 51 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.79 1xhlB1 LEU 51 HD23 0.02 0.07 0.01 -0.04 0.89 0.94 1xhlB1 LYS 52 H 0.01 0.69 -0.17 -0.55 8.42 8.40 1xhlB1 LYS 52 HA 0.01 -0.02 0.38 -0.75 4.32 3.94 1xhlB1 LYS 52 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 1xhlB1 LYS 52 HB3 0.00 -0.07 0.06 -0.04 1.79 1.75 1xhlB1 LYS 52 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1xhlB1 LYS 52 HG3 0.01 0.19 0.08 -0.04 1.46 1.70 1xhlB1 LYS 52 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1xhlB1 LYS 52 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1xhlB1 LYS 52 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.86 1xhlB1 LYS 52 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xhlB1 ALA 53 H 0.01 0.33 -0.77 -0.55 8.40 7.42 1xhlB1 ALA 53 HA 0.01 0.02 0.56 -0.75 4.34 4.17 1xhlB1 ALA 53 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 1xhlB1 GLY 54 H 0.01 0.57 -0.37 -0.55 8.43 8.09 1xhlB1 GLY 54 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 1xhlB1 GLY 54 HA3 0.01 0.08 0.64 -0.51 4.01 4.23 1xhlB1 VAL 55 H 0.01 0.27 -0.04 -0.55 8.24 7.94 1xhlB1 VAL 55 HA 0.01 0.17 0.62 -0.75 4.13 4.17 1xhlB1 VAL 55 HB 0.02 -0.06 -0.13 -0.04 2.12 1.90 1xhlB1 VAL 55 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 1xhlB1 VAL 55 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1xhlB1 PRO 56 HA 0.02 0.02 0.47 -0.51 4.44 4.43 1xhlB1 PRO 56 HB2 0.02 -0.12 0.04 -0.04 2.28 2.18 1xhlB1 PRO 56 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1xhlB1 PRO 56 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1xhlB1 PRO 56 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1xhlB1 PRO 56 HD2 0.01 0.14 0.23 -0.04 3.68 4.02 1xhlB1 PRO 56 HD3 0.01 0.25 0.24 -0.04 3.65 4.11 1xhlB1 ALA 57 H 0.02 0.13 0.18 -0.55 8.40 8.18 1xhlB1 ALA 57 HA 0.03 0.12 0.36 -0.75 4.34 4.10 1xhlB1 ALA 57 HB3 0.02 0.00 0.11 -0.04 1.41 1.51 1xhlB1 GLU 58 H 0.04 0.04 -0.26 -0.55 8.60 7.87 1xhlB1 GLU 58 HA 0.07 0.12 0.45 -0.75 4.29 4.17 1xhlB1 GLU 58 HB2 0.07 0.10 0.01 -0.04 2.09 2.23 1xhlB1 GLU 58 HB3 0.05 -0.01 0.09 -0.04 1.99 2.07 1xhlB1 GLU 58 HG2 0.04 0.03 -0.05 -0.04 2.34 2.32 1xhlB1 GLU 58 HG3 0.03 0.04 -0.00 -0.04 2.34 2.37 1xhlB1 LYS 59 H 0.06 0.43 -0.46 -0.55 8.42 7.89 1xhlB1 LYS 59 HA 0.06 0.14 0.63 -0.75 4.32 4.40 1xhlB1 LYS 59 HB2 0.01 0.12 0.02 -0.04 1.87 1.99 1xhlB1 LYS 59 HB3 -0.06 0.07 0.16 -0.04 1.79 1.92 1xhlB1 LYS 59 HG2 0.02 -0.11 -0.18 -0.04 1.46 1.16 1xhlB1 LYS 59 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 1xhlB1 LYS 59 HD2 -0.07 0.02 -0.07 -0.04 1.69 1.53 1xhlB1 LYS 59 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.53 1xhlB1 LYS 59 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xhlB1 LYS 59 HE3 -0.03 0.11 -0.10 -0.04 2.99 2.93 1xhlB1 ILE 60 H 0.13 0.44 -0.43 -0.55 8.25 7.85 1xhlB1 ILE 60 HA 0.15 0.25 1.02 -0.75 4.18 4.85 1xhlB1 ILE 60 HB 0.06 0.03 0.12 -0.04 1.89 2.06 1xhlB1 ILE 60 HG12 0.04 0.04 -0.20 -0.04 1.49 1.33 1xhlB1 ILE 60 HG13 0.05 0.04 -0.38 -0.04 1.21 0.88 1xhlB1 ILE 60 HG23 0.05 -0.05 -0.11 -0.04 0.93 0.78 1xhlB1 ILE 60 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 1xhlB1 ASN 61 H 0.19 0.74 0.27 -0.55 8.53 9.18 1xhlB1 ASN 61 HA -0.01 0.18 0.93 -0.75 4.76 5.11 1xhlB1 ASN 61 HB2 -0.33 0.11 -0.13 -0.04 2.88 2.49 1xhlB1 ASN 61 HB3 0.00 -0.05 0.10 -0.04 2.79 2.81 1xhlB1 ASN 61 HD21 -0.12 -0.06 -0.25 -0.04 7.03 6.55 1xhlB1 ASN 61 HD22 -0.12 -0.02 -0.11 -0.04 7.74 7.46 1xhlB1 ALA 62 H 0.00 0.22 0.03 -0.55 8.40 8.10 1xhlB1 ALA 62 HA 0.01 0.30 0.85 -0.75 4.34 4.74 1xhlB1 ALA 62 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 1xhlB1 VAL 63 H -0.00 0.66 0.36 -0.55 8.24 8.70 1xhlB1 VAL 63 HA -0.02 0.19 0.99 -0.75 4.13 4.53 1xhlB1 VAL 63 HB -0.02 -0.07 0.02 -0.04 2.12 2.01 1xhlB1 VAL 63 HG13 -0.02 -0.02 -0.36 -0.04 0.97 0.53 1xhlB1 VAL 63 HG23 -0.04 0.07 -0.29 -0.04 0.95 0.65 1xhlB1 VAL 64 H -0.01 0.23 0.10 -0.55 8.24 8.00 1xhlB1 VAL 64 HA -0.01 0.13 0.72 -0.75 4.13 4.21 1xhlB1 VAL 64 HB -0.01 0.02 0.18 -0.04 2.12 2.27 1xhlB1 VAL 64 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1xhlB1 VAL 64 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 1xhlB1 ALA 65 H -0.01 0.71 0.39 -0.55 8.40 8.95 1xhlB1 ALA 65 HA -0.01 0.08 0.52 -0.75 4.34 4.17 1xhlB1 ALA 65 HB3 -0.01 0.01 -0.17 -0.04 1.41 1.20 1xhlB1 ASP 66 H -0.01 0.21 0.11 -0.55 8.40 8.16 1xhlB1 ASP 66 HA -0.01 0.11 0.75 -0.75 4.63 4.73 1xhlB1 ASP 66 HB2 -0.01 0.09 0.05 -0.04 2.71 2.81 1xhlB1 ASP 66 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.83 1xhlB1 VAL 67 H -0.00 0.18 0.05 -0.55 8.24 7.92 1xhlB1 VAL 67 HA -0.01 0.13 0.20 -0.75 4.13 3.70 1xhlB1 VAL 67 HB 0.00 -0.06 0.05 -0.04 2.12 2.07 1xhlB1 VAL 67 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1xhlB1 VAL 67 HG23 -0.01 0.03 0.02 -0.04 0.95 0.96 1xhlB1 THR 68 H -0.01 -0.06 -0.54 -0.55 8.28 7.12 1xhlB1 THR 68 HA -0.01 0.24 0.65 -0.75 4.39 4.51 1xhlB1 THR 68 HB -0.01 0.04 0.01 -0.04 4.32 4.32 1xhlB1 THR 68 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.04 1xhlB1 GLU 69 H -0.01 0.44 -0.15 -0.55 8.60 8.33 1xhlB1 GLU 69 HA -0.01 0.17 0.78 -0.75 4.29 4.48 1xhlB1 GLU 69 HB2 -0.01 0.07 0.21 -0.04 2.09 2.32 1xhlB1 GLU 69 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.90 1xhlB1 GLU 69 HG2 -0.01 -0.07 -0.03 -0.04 2.34 2.20 1xhlB1 GLU 69 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1xhlB1 ALA 70 H -0.01 0.21 0.16 -0.55 8.40 8.22 1xhlB1 ALA 70 HA -0.01 0.15 0.36 -0.75 4.34 4.08 1xhlB1 ALA 70 HB3 -0.01 0.03 0.10 -0.04 1.41 1.50 1xhlB1 SER 71 H -0.01 0.11 -0.06 -0.55 8.46 7.95 1xhlB1 SER 71 HA -0.01 0.13 0.38 -0.75 4.49 4.23 1xhlB1 SER 71 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 1xhlB1 SER 71 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 1xhlB1 GLY 72 H -0.01 0.04 -0.46 -0.55 8.43 7.46 1xhlB1 GLY 72 HA2 -0.01 0.09 0.42 -0.51 4.01 3.99 1xhlB1 GLY 72 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 1xhlB1 GLN 73 H -0.01 0.55 -0.14 -0.55 8.47 8.32 1xhlB1 GLN 73 HA -0.02 -0.00 0.36 -0.75 4.36 3.95 1xhlB1 GLN 73 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 1xhlB1 GLN 73 HB3 -0.01 -0.00 -0.06 -0.04 2.02 1.90 1xhlB1 GLN 73 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1xhlB1 GLN 73 HG3 -0.01 0.07 -0.07 -0.04 2.39 2.34 1xhlB1 GLN 73 HE21 -0.02 -0.08 -0.10 -0.04 6.97 6.73 1xhlB1 GLN 73 HE22 -0.02 0.46 0.08 -0.04 7.69 8.17 1xhlB1 ASP 74 H -0.02 0.59 -0.08 -0.55 8.40 8.35 1xhlB1 ASP 74 HA -0.02 0.06 0.35 -0.75 4.63 4.26 1xhlB1 ASP 74 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 1xhlB1 ASP 74 HB3 -0.02 -0.00 -0.01 -0.04 2.70 2.63 1xhlB1 ASP 75 H -0.02 0.53 -0.28 -0.55 8.40 8.08 1xhlB1 ASP 75 HA -0.03 -0.00 0.36 -0.75 4.63 4.20 1xhlB1 ASP 75 HB2 -0.02 0.17 0.16 -0.04 2.71 2.98 1xhlB1 ASP 75 HB3 -0.02 0.06 0.05 -0.04 2.70 2.74 1xhlB1 ILE 76 H -0.03 0.48 -0.26 -0.55 8.25 7.89 1xhlB1 ILE 76 HA -0.04 -0.00 0.28 -0.75 4.18 3.66 1xhlB1 ILE 76 HB -0.03 0.17 0.13 -0.04 1.89 2.12 1xhlB1 ILE 76 HG12 -0.02 -0.05 -0.09 -0.04 1.49 1.28 1xhlB1 ILE 76 HG13 -0.02 0.30 -0.00 -0.04 1.21 1.45 1xhlB1 ILE 76 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.62 1xhlB1 ILE 76 HD13 -0.01 -0.06 -0.16 -0.04 0.88 0.61 1xhlB1 ILE 77 H -0.05 0.54 -0.14 -0.55 8.25 8.05 1xhlB1 ILE 77 HA -0.08 0.05 0.43 -0.75 4.18 3.82 1xhlB1 ILE 77 HB -0.06 0.02 0.10 -0.04 1.89 1.91 1xhlB1 ILE 77 HG12 -0.06 -0.01 -0.07 -0.04 1.49 1.31 1xhlB1 ILE 77 HG13 -0.04 -0.02 -0.01 -0.04 1.21 1.10 1xhlB1 ILE 77 HG23 -0.18 0.02 -0.16 -0.04 0.93 0.57 1xhlB1 ILE 77 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 1xhlB1 ASN 78 H -0.06 0.89 0.05 -0.55 8.53 8.86 1xhlB1 ASN 78 HA -0.08 0.04 0.43 -0.75 4.76 4.39 1xhlB1 ASN 78 HB2 -0.05 0.07 0.12 -0.04 2.88 2.98 1xhlB1 ASN 78 HB3 -0.05 -0.04 -0.02 -0.04 2.79 2.64 1xhlB1 ASN 78 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 1xhlB1 ASN 78 HD22 -0.03 -0.04 -0.08 -0.04 7.74 7.55 1xhlB1 THR 79 H -0.08 0.60 -0.13 -0.55 8.28 8.12 1xhlB1 THR 79 HA -0.11 0.01 0.39 -0.75 4.39 3.93 1xhlB1 THR 79 HB -0.12 -0.03 -0.01 -0.04 4.32 4.12 1xhlB1 THR 79 HG23 -0.06 -0.00 0.04 -0.04 1.22 1.16 1xhlB1 THR 80 H -0.12 0.36 -0.36 -0.55 8.28 7.61 1xhlB1 THR 80 HA -0.44 0.06 0.48 -0.75 4.39 3.73 1xhlB1 THR 80 HB -0.04 -0.05 0.05 -0.04 4.32 4.23 1xhlB1 THR 80 HG23 -0.07 0.18 0.18 -0.04 1.22 1.47 1xhlB1 LEU 81 H -0.12 0.45 -0.19 -0.55 8.37 7.97 1xhlB1 LEU 81 HA -0.04 0.01 0.33 -0.75 4.35 3.90 1xhlB1 LEU 81 HB2 -0.10 0.07 0.17 -0.04 1.64 1.75 1xhlB1 LEU 81 HB3 -0.05 -0.02 -0.07 -0.04 1.64 1.47 1xhlB1 LEU 81 HG -0.25 0.07 -0.05 -0.04 1.64 1.37 1xhlB1 LEU 81 HD13 -0.39 -0.02 -0.09 -0.04 0.93 0.39 1xhlB1 LEU 81 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.60 1xhlB1 ALA 82 H -0.10 0.66 -0.04 -0.55 8.40 8.37 1xhlB1 ALA 82 HA -0.04 0.01 0.31 -0.75 4.34 3.86 1xhlB1 ALA 82 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.35 1xhlB1 LYS 83 H -0.24 0.44 -0.27 -0.55 8.42 7.80 1xhlB1 LYS 83 HA -0.11 0.11 0.67 -0.75 4.32 4.24 1xhlB1 LYS 83 HB2 -0.27 -0.09 0.07 -0.04 1.87 1.54 1xhlB1 LYS 83 HB3 -0.77 0.04 0.09 -0.04 1.79 1.11 1xhlB1 LYS 83 HG2 -0.22 0.08 -0.15 -0.04 1.46 1.12 1xhlB1 LYS 83 HG3 -0.09 -0.06 0.07 -0.04 1.46 1.34 1xhlB1 LYS 83 HD2 -0.15 -0.11 -0.00 -0.04 1.69 1.39 1xhlB1 LYS 83 HD3 -0.33 -0.03 -0.12 -0.04 1.68 1.16 1xhlB1 LYS 83 HE2 0.14 0.43 0.06 -0.04 2.99 3.57 1xhlB1 LYS 83 HE3 0.01 -0.12 0.05 -0.04 2.99 2.89 1xhlB1 PHE 84 H -0.21 0.58 0.01 -0.55 8.34 8.17 1xhlB1 PHE 84 HA -0.01 0.17 0.88 -0.75 4.62 4.90 1xhlB1 PHE 84 HB2 -0.02 0.13 0.13 -0.04 3.15 3.34 1xhlB1 PHE 84 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.10 1xhlB1 PHE 84 HD2 -0.02 0.07 -0.14 -0.04 7.28 7.15 1xhlB1 PHE 84 HE2 -0.02 0.07 -0.28 -0.04 7.38 7.10 1xhlB1 PHE 84 HZ -0.01 -0.05 -0.50 -0.04 7.32 6.72 1xhlB1 GLY 85 H 0.03 0.37 -0.04 -0.55 8.43 8.24 1xhlB1 GLY 85 HA2 0.03 0.12 0.38 -0.51 4.01 4.03 1xhlB1 GLY 85 HA3 0.05 0.00 0.38 -0.51 4.01 3.94 1xhlB1 LYS 86 H 0.10 0.27 -0.20 -0.55 8.42 8.03 1xhlB1 LYS 86 HA 0.08 0.01 0.40 -0.75 4.32 4.06 1xhlB1 LYS 86 HB2 0.05 -0.03 0.03 -0.04 1.87 1.89 1xhlB1 LYS 86 HB3 0.06 0.20 -0.07 -0.04 1.79 1.94 1xhlB1 LYS 86 HG2 0.07 0.20 -0.27 -0.04 1.46 1.41 1xhlB1 LYS 86 HG3 0.06 -0.11 -0.36 -0.04 1.46 1.01 1xhlB1 LYS 86 HD2 0.03 -0.03 -0.13 -0.04 1.69 1.52 1xhlB1 LYS 86 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1xhlB1 LYS 86 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 1xhlB1 LYS 86 HE3 -0.00 -0.12 -0.01 -0.04 2.99 2.82 1xhlB1 ILE 87 H 0.07 0.33 0.07 -0.55 8.25 8.17 1xhlB1 ILE 87 HA 0.04 0.13 0.80 -0.75 4.18 4.39 1xhlB1 ILE 87 HB 0.06 -0.03 -0.04 -0.04 1.89 1.84 1xhlB1 ILE 87 HG12 -0.01 0.07 -0.19 -0.04 1.49 1.31 1xhlB1 ILE 87 HG13 -0.06 -0.09 -0.55 -0.04 1.21 0.47 1xhlB1 ILE 87 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.66 1xhlB1 ILE 87 HD13 -0.19 -0.00 -0.07 -0.04 0.88 0.58 1xhlB1 ASP 88 H -0.00 0.60 0.35 -0.55 8.40 8.80 1xhlB1 ASP 88 HA 0.02 0.21 0.95 -0.75 4.63 5.07 1xhlB1 ASP 88 HB2 -0.01 0.02 0.19 -0.04 2.71 2.88 1xhlB1 ASP 88 HB3 0.03 0.04 0.04 -0.04 2.70 2.78 1xhlB1 ILE 89 H -0.06 0.44 0.39 -0.55 8.25 8.48 1xhlB1 ILE 89 HA -0.01 0.37 1.14 -0.75 4.18 4.92 1xhlB1 ILE 89 HB -0.26 -0.10 0.04 -0.04 1.89 1.53 1xhlB1 ILE 89 HG12 0.06 0.09 -0.05 -0.04 1.49 1.55 1xhlB1 ILE 89 HG13 0.02 -0.14 -0.54 -0.04 1.21 0.51 1xhlB1 ILE 89 HG23 -0.08 -0.02 -0.26 -0.04 0.93 0.52 1xhlB1 ILE 89 HD13 0.17 0.01 -0.08 -0.04 0.88 0.93 1xhlB1 LEU 90 H -0.01 0.71 0.35 -0.55 8.37 8.87 1xhlB1 LEU 90 HA -0.04 0.15 1.05 -0.75 4.35 4.76 1xhlB1 LEU 90 HB2 -0.00 0.03 -0.03 -0.04 1.64 1.60 1xhlB1 LEU 90 HB3 0.01 0.07 0.18 -0.04 1.64 1.86 1xhlB1 LEU 90 HG 0.01 -0.11 -0.34 -0.04 1.64 1.16 1xhlB1 LEU 90 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1xhlB1 LEU 90 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.67 1xhlB1 VAL 91 H -0.03 0.75 0.30 -0.55 8.24 8.70 1xhlB1 VAL 91 HA 0.03 0.35 1.13 -0.75 4.13 4.88 1xhlB1 VAL 91 HB 0.02 -0.11 0.30 -0.04 2.12 2.30 1xhlB1 VAL 91 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 1xhlB1 VAL 91 HG23 0.04 0.02 -0.21 -0.04 0.95 0.77 1xhlB1 ASN 92 H 0.03 0.41 0.04 -0.55 8.53 8.47 1xhlB1 ASN 92 HA 0.02 -0.04 0.59 -0.75 4.76 4.58 1xhlB1 ASN 92 HB2 0.04 0.00 0.22 -0.04 2.88 3.11 1xhlB1 ASN 92 HB3 0.03 0.03 0.12 -0.04 2.79 2.93 1xhlB1 ASN 92 HD21 0.05 0.05 -0.07 -0.04 7.03 7.01 1xhlB1 ASN 92 HD22 0.06 0.01 -0.06 -0.04 7.74 7.70 1xhlB1 ASN 93 H 0.03 0.28 0.20 -0.55 8.53 8.49 1xhlB1 ASN 93 HA 0.05 0.17 0.80 -0.75 4.76 5.02 1xhlB1 ASN 93 HB2 0.05 -0.01 -0.09 -0.04 2.88 2.79 1xhlB1 ASN 93 HB3 0.04 0.34 0.10 -0.04 2.79 3.24 1xhlB1 ASN 93 HD21 0.05 -0.27 0.07 -0.04 7.03 6.84 1xhlB1 ASN 93 HD22 0.04 0.27 0.02 -0.04 7.74 8.04 1xhlB1 ALA 94 H 0.03 -0.05 -0.12 -0.55 8.40 7.72 1xhlB1 ALA 94 HA 0.05 -0.05 0.39 -0.75 4.34 3.97 1xhlB1 ALA 94 HB3 0.02 -0.04 0.00 -0.04 1.41 1.35 1xhlB1 GLY 95 H 0.08 0.15 0.26 -0.55 8.43 8.37 1xhlB1 GLY 95 HA2 0.09 0.01 0.31 -0.51 4.01 3.91 1xhlB1 GLY 95 HA3 0.15 0.22 0.38 -0.51 4.01 4.24 1xhlB1 ALA 96 H 0.16 0.32 0.18 -0.55 8.40 8.51 1xhlB1 ALA 96 HA -0.04 0.06 0.46 -0.75 4.34 4.06 1xhlB1 ALA 96 HB3 -0.15 0.04 -0.10 -0.04 1.41 1.17 1xhlB1 ASN 97 H -0.89 0.19 0.04 -0.55 8.53 7.32 1xhlB1 ASN 97 HA -0.71 0.11 0.74 -0.75 4.76 4.14 1xhlB1 ASN 97 HB2 -1.05 -0.01 0.06 -0.04 2.88 1.84 1xhlB1 ASN 97 HB3 -0.64 0.01 0.18 -0.04 2.79 2.30 1xhlB1 ASN 97 HD21 -0.95 -0.00 -0.03 -0.04 7.03 6.01 1xhlB1 ASN 97 HD22 -0.56 -0.02 -0.01 -0.04 7.74 7.11 1xhlB1 LEU 98 H -0.07 0.23 -0.02 -0.55 8.37 7.96 1xhlB1 LEU 98 HA -0.11 0.05 0.35 -0.75 4.35 3.88 1xhlB1 LEU 98 HB2 0.05 -0.03 0.09 -0.04 1.64 1.70 1xhlB1 LEU 98 HB3 0.00 0.04 -0.05 -0.04 1.64 1.60 1xhlB1 LEU 98 HG -0.00 0.07 -0.00 -0.04 1.64 1.66 1xhlB1 LEU 98 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 1xhlB1 LEU 98 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.70 1xhlB1 ALA 99 H -0.07 0.23 0.26 -0.55 8.40 8.26 1xhlB1 ALA 99 HA 0.00 0.12 0.99 -0.75 4.34 4.70 1xhlB1 ALA 99 HB3 -0.06 0.03 0.14 -0.04 1.41 1.49 1xhlB1 ASP 100 H 0.03 0.13 0.23 -0.55 8.40 8.24 1xhlB1 ASP 100 HA 0.01 0.27 0.90 -0.75 4.63 5.05 1xhlB1 ASP 100 HB2 0.02 0.04 0.18 -0.04 2.71 2.92 1xhlB1 ASP 100 HB3 0.03 0.00 -0.08 -0.04 2.70 2.62 1xhlB1 GLY 101 H 0.01 0.09 0.10 -0.55 8.43 8.09 1xhlB1 GLY 101 HA2 0.01 0.05 0.36 -0.51 4.01 3.91 1xhlB1 GLY 101 HA3 0.01 0.22 0.83 -0.51 4.01 4.57 1xhlB1 THR 102 H 0.04 -0.05 -0.20 -0.55 8.28 7.53 1xhlB1 THR 102 HA 0.03 0.20 0.74 -0.75 4.39 4.61 1xhlB1 THR 102 HB 0.04 0.06 0.02 -0.04 4.32 4.40 1xhlB1 THR 102 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 1xhlB1 ALA 103 H 0.03 0.23 0.20 -0.55 8.40 8.31 1xhlB1 ALA 103 HA 0.06 0.23 0.81 -0.75 4.34 4.68 1xhlB1 ALA 103 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 1xhlB1 ASN 104 H 0.01 0.50 0.36 -0.55 8.53 8.85 1xhlB1 ASN 104 HA -0.06 0.49 0.50 -0.75 4.76 4.94 1xhlB1 ASN 104 HB2 -0.01 0.06 0.12 -0.04 2.88 3.01 1xhlB1 ASN 104 HB3 -0.03 -0.05 0.19 -0.04 2.79 2.86 1xhlB1 ASN 104 HD21 0.01 0.04 -0.09 -0.04 7.03 6.94 1xhlB1 ASN 104 HD22 0.00 0.07 -0.16 -0.04 7.74 7.60 1xhlB1 THR 105 H -0.05 0.15 0.20 -0.55 8.28 8.03 1xhlB1 THR 105 HA -0.12 0.07 0.40 -0.75 4.39 3.99 1xhlB1 THR 105 HB -0.03 0.03 0.17 -0.04 4.32 4.45 1xhlB1 THR 105 HG23 -0.05 -0.00 0.10 -0.04 1.22 1.22 1xhlB1 ASP 106 H -0.01 0.12 -0.61 -0.55 8.40 7.35 1xhlB1 ASP 106 HA 0.03 0.14 0.60 -0.75 4.63 4.64 1xhlB1 ASP 106 HB2 0.02 0.15 0.08 -0.04 2.71 2.91 1xhlB1 ASP 106 HB3 0.02 -0.04 0.10 -0.04 2.70 2.74 1xhlB1 GLN 107 H -0.00 0.43 -0.32 -0.55 8.47 8.03 1xhlB1 GLN 107 HA 0.11 -0.03 0.34 -0.75 4.36 4.03 1xhlB1 GLN 107 HB2 -0.05 -0.02 -0.02 -0.04 2.15 2.01 1xhlB1 GLN 107 HB3 0.28 -0.06 -0.04 -0.04 2.02 2.16 1xhlB1 GLN 107 HG2 0.07 -0.07 -0.39 -0.04 2.40 1.96 1xhlB1 GLN 107 HG3 -0.01 0.26 -0.21 -0.04 2.39 2.38 1xhlB1 GLN 107 HE21 0.14 -0.05 0.12 -0.04 6.97 7.14 1xhlB1 GLN 107 HE22 0.09 0.43 0.08 -0.04 7.69 8.24 1xhlB1 PRO 108 HA 0.11 0.17 0.50 -0.51 4.44 4.71 1xhlB1 PRO 108 HB2 0.06 -0.18 0.10 -0.04 2.28 2.22 1xhlB1 PRO 108 HB3 0.07 0.17 0.17 -0.04 2.02 2.38 1xhlB1 PRO 108 HG2 0.11 -0.20 0.10 -0.04 2.03 1.99 1xhlB1 PRO 108 HG3 0.07 0.13 0.09 -0.04 2.03 2.28 1xhlB1 PRO 108 HD2 0.14 0.02 0.21 -0.04 3.68 4.01 1xhlB1 PRO 108 HD3 0.09 0.25 0.23 -0.04 3.65 4.18 1xhlB1 VAL 109 H 0.05 0.25 0.19 -0.55 8.24 8.18 1xhlB1 VAL 109 HA -0.11 0.14 0.43 -0.75 4.13 3.83 1xhlB1 VAL 109 HB 0.07 0.02 0.09 -0.04 2.12 2.26 1xhlB1 VAL 109 HG13 -0.01 0.04 0.08 -0.04 0.97 1.04 1xhlB1 VAL 109 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 1xhlB1 GLU 110 H 0.03 0.12 -0.22 -0.55 8.60 7.98 1xhlB1 GLU 110 HA -0.01 0.11 0.40 -0.75 4.29 4.03 1xhlB1 GLU 110 HB2 0.01 0.06 -0.08 -0.04 2.09 2.04 1xhlB1 GLU 110 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 1xhlB1 GLU 110 HG2 0.04 -0.08 0.04 -0.04 2.34 2.30 1xhlB1 GLU 110 HG3 0.02 0.10 0.03 -0.04 2.34 2.45 1xhlB1 LEU 111 H 0.06 0.24 -0.38 -0.55 8.37 7.75 1xhlB1 LEU 111 HA 0.06 0.05 0.39 -0.75 4.35 4.10 1xhlB1 LEU 111 HB2 0.12 -0.03 0.04 -0.04 1.64 1.73 1xhlB1 LEU 111 HB3 0.26 0.22 -0.01 -0.04 1.64 2.07 1xhlB1 LEU 111 HG 0.24 -0.06 -0.13 -0.04 1.64 1.66 1xhlB1 LEU 111 HD13 0.08 0.01 -0.16 -0.04 0.93 0.81 1xhlB1 LEU 111 HD23 0.20 0.03 -0.01 -0.04 0.89 1.07 1xhlB1 TYR 112 H -0.13 0.27 -0.34 -0.55 8.29 7.55 1xhlB1 TYR 112 HA -0.27 -0.03 0.42 -0.75 4.56 3.93 1xhlB1 TYR 112 HB2 -2.29 -0.01 0.05 -0.04 3.06 0.77 1xhlB1 TYR 112 HB3 -0.67 0.05 0.24 -0.04 2.98 2.56 1xhlB1 TYR 112 HD2 -0.25 -0.02 0.02 -0.04 7.15 6.86 1xhlB1 TYR 112 HE2 -1.09 0.01 -0.05 -0.04 6.85 5.68 1xhlB1 GLN 113 H -0.21 0.60 -0.10 -0.55 8.47 8.22 1xhlB1 GLN 113 HA -0.64 0.04 0.38 -0.75 4.36 3.39 1xhlB1 GLN 113 HB2 -0.11 0.09 0.17 -0.04 2.15 2.25 1xhlB1 GLN 113 HB3 -0.15 -0.02 0.02 -0.04 2.02 1.83 1xhlB1 GLN 113 HG2 -0.21 -0.01 0.02 -0.04 2.40 2.15 1xhlB1 GLN 113 HG3 -0.11 0.21 0.06 -0.04 2.39 2.51 1xhlB1 GLN 113 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1xhlB1 GLN 113 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.62 1xhlB1 LYS 114 H -0.06 0.49 -0.15 -0.55 8.42 8.15 1xhlB1 LYS 114 HA -0.02 0.04 0.45 -0.75 4.32 4.04 1xhlB1 LYS 114 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 1xhlB1 LYS 114 HB3 0.01 -0.05 0.00 -0.04 1.79 1.71 1xhlB1 LYS 114 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 1xhlB1 LYS 114 HG3 -0.02 0.17 0.08 -0.04 1.46 1.65 1xhlB1 LYS 114 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1xhlB1 LYS 114 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1xhlB1 LYS 114 HE2 0.01 -0.00 -0.17 -0.04 2.99 2.79 1xhlB1 LYS 114 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.90 1xhlB1 THR 115 H 0.06 0.60 -0.19 -0.55 8.28 8.20 1xhlB1 THR 115 HA 0.10 -0.03 0.43 -0.75 4.39 4.13 1xhlB1 THR 115 HB 0.30 0.11 0.14 -0.04 4.32 4.83 1xhlB1 THR 115 HG23 0.26 -0.04 -0.25 -0.04 1.22 1.15 1xhlB1 PHE 116 H 0.19 0.68 -0.12 -0.55 8.34 8.53 1xhlB1 PHE 116 HA 0.08 0.03 0.47 -0.75 4.62 4.45 1xhlB1 PHE 116 HB2 -0.35 0.19 0.14 -0.04 3.15 3.09 1xhlB1 PHE 116 HB3 -0.03 -0.05 -0.02 -0.04 3.06 2.92 1xhlB1 PHE 116 HD2 0.09 0.00 0.01 -0.04 7.28 7.35 1xhlB1 PHE 116 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 1xhlB1 PHE 116 HZ 0.01 0.03 -0.34 -0.04 7.32 6.99 1xhlB1 LYS 117 H 0.04 0.47 -0.30 -0.55 8.42 8.08 1xhlB1 LYS 117 HA 0.03 -0.02 0.42 -0.75 4.32 4.00 1xhlB1 LYS 117 HB2 -0.02 0.17 0.18 -0.04 1.87 2.16 1xhlB1 LYS 117 HB3 0.00 0.12 0.22 -0.04 1.79 2.10 1xhlB1 LYS 117 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1xhlB1 LYS 117 HG3 -0.00 -0.06 -0.13 -0.04 1.46 1.23 1xhlB1 LYS 117 HD2 -0.00 -0.05 0.09 -0.04 1.69 1.69 1xhlB1 LYS 117 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1xhlB1 LYS 117 HE2 -0.01 0.09 0.07 -0.04 2.99 3.09 1xhlB1 LYS 117 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1xhlB1 LEU 118 H 0.04 0.47 -0.20 -0.55 8.37 8.12 1xhlB1 LEU 118 HA 0.01 0.05 0.55 -0.75 4.35 4.20 1xhlB1 LEU 118 HB2 0.02 -0.06 0.03 -0.04 1.64 1.58 1xhlB1 LEU 118 HB3 0.04 0.13 0.18 -0.04 1.64 1.94 1xhlB1 LEU 118 HG 0.05 0.10 -0.38 -0.04 1.64 1.36 1xhlB1 LEU 118 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.70 1xhlB1 LEU 118 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 1xhlB1 ASN 119 H 0.04 0.56 0.15 -0.55 8.53 8.74 1xhlB1 ASN 119 HA 0.05 0.17 0.52 -0.75 4.76 4.74 1xhlB1 ASN 119 HB2 -0.04 0.07 0.10 -0.04 2.88 2.98 1xhlB1 ASN 119 HB3 0.00 0.01 0.08 -0.04 2.79 2.85 1xhlB1 ASN 119 HD21 0.19 0.30 0.30 -0.04 7.03 7.77 1xhlB1 ASN 119 HD22 0.14 0.26 0.25 -0.04 7.74 8.35 1xhlB1 PHE 120 H 0.06 0.29 -0.35 -0.55 8.34 7.79 1xhlB1 PHE 120 HA -0.12 0.25 1.02 -0.75 4.62 5.01 1xhlB1 PHE 120 HB2 -0.36 -0.01 -0.10 -0.04 3.15 2.64 1xhlB1 PHE 120 HB3 -0.05 0.01 0.16 -0.04 3.06 3.15 1xhlB1 PHE 120 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 1xhlB1 PHE 120 HE2 -0.01 0.04 -0.23 -0.04 7.38 7.14 1xhlB1 PHE 120 HZ -0.04 0.03 -0.08 -0.04 7.32 7.19 1xhlB1 GLN 121 H 0.11 0.68 0.21 -0.55 8.47 8.91 1xhlB1 GLN 121 HA -0.24 0.03 0.41 -0.75 4.36 3.81 1xhlB1 GLN 121 HB2 0.06 -0.02 0.09 -0.04 2.15 2.25 1xhlB1 GLN 121 HB3 0.00 0.15 0.24 -0.04 2.02 2.37 1xhlB1 GLN 121 HG2 -0.05 -0.01 -0.11 -0.04 2.40 2.20 1xhlB1 GLN 121 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.36 1xhlB1 GLN 121 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 1xhlB1 GLN 121 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1xhlB1 ALA 122 H -0.05 0.36 -0.18 -0.55 8.40 7.98 1xhlB1 ALA 122 HA -0.05 0.04 0.46 -0.75 4.34 4.03 1xhlB1 ALA 122 HB3 -0.02 0.08 0.03 -0.04 1.41 1.46 1xhlB1 VAL 123 H -0.16 0.25 -0.50 -0.55 8.24 7.29 1xhlB1 VAL 123 HA -0.04 0.01 0.44 -0.75 4.13 3.78 1xhlB1 VAL 123 HB -0.29 0.19 0.09 -0.04 2.12 2.06 1xhlB1 VAL 123 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.87 1xhlB1 VAL 123 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 1xhlB1 ILE 124 H -0.43 0.42 -0.12 -0.55 8.25 7.58 1xhlB1 ILE 124 HA -0.25 0.05 0.38 -0.75 4.18 3.62 1xhlB1 ILE 124 HB -0.29 0.15 0.20 -0.04 1.89 1.90 1xhlB1 ILE 124 HG12 -1.22 -0.00 0.00 -0.04 1.49 0.23 1xhlB1 ILE 124 HG13 -1.24 0.14 0.01 -0.04 1.21 0.09 1xhlB1 ILE 124 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1xhlB1 ILE 124 HD13 -0.45 -0.02 -0.04 -0.04 0.88 0.32 1xhlB1 GLU 125 H -0.12 0.58 -0.08 -0.55 8.60 8.44 1xhlB1 GLU 125 HA -0.02 0.01 0.40 -0.75 4.29 3.92 1xhlB1 GLU 125 HB2 -0.05 0.09 0.16 -0.04 2.09 2.25 1xhlB1 GLU 125 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 1xhlB1 GLU 125 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1xhlB1 GLU 125 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.28 1xhlB1 MET 126 H -0.03 0.60 -0.14 -0.55 8.47 8.36 1xhlB1 MET 126 HA -0.00 0.00 0.37 -0.75 4.52 4.13 1xhlB1 MET 126 HB2 -0.00 0.09 0.12 -0.04 2.15 2.32 1xhlB1 MET 126 HB3 0.00 -0.04 -0.04 -0.04 2.03 1.91 1xhlB1 MET 126 HG2 -0.02 0.18 0.10 -0.04 2.63 2.85 1xhlB1 MET 126 HG3 -0.01 -0.11 -0.00 -0.04 2.56 2.40 1xhlB1 MET 126 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 1xhlB1 THR 127 H 0.03 0.52 -0.31 -0.55 8.28 7.96 1xhlB1 THR 127 HA 0.04 0.02 0.38 -0.75 4.39 4.07 1xhlB1 THR 127 HB 0.16 0.13 0.19 -0.04 4.32 4.75 1xhlB1 THR 127 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.09 1xhlB1 GLN 128 H 0.04 0.62 -0.05 -0.55 8.47 8.53 1xhlB1 GLN 128 HA 0.03 0.03 0.41 -0.75 4.36 4.08 1xhlB1 GLN 128 HB2 0.01 0.05 0.12 -0.04 2.15 2.29 1xhlB1 GLN 128 HB3 0.02 -0.05 0.00 -0.04 2.02 1.95 1xhlB1 GLN 128 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 1xhlB1 GLN 128 HG3 0.05 0.26 0.06 -0.04 2.39 2.71 1xhlB1 GLN 128 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1xhlB1 GLN 128 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 1xhlB1 LYS 129 H 0.02 0.57 -0.17 -0.55 8.42 8.29 1xhlB1 LYS 129 HA 0.04 0.06 0.53 -0.75 4.32 4.21 1xhlB1 LYS 129 HB2 0.01 0.06 0.03 -0.04 1.87 1.93 1xhlB1 LYS 129 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 1xhlB1 LYS 129 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 1xhlB1 LYS 129 HG3 0.01 0.17 0.04 -0.04 1.46 1.63 1xhlB1 LYS 129 HD2 -0.00 -0.02 -0.14 -0.04 1.69 1.48 1xhlB1 LYS 129 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.52 1xhlB1 LYS 129 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1xhlB1 LYS 129 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1xhlB1 THR 130 H 0.04 0.34 -0.37 -0.55 8.28 7.75 1xhlB1 THR 130 HA 0.14 0.12 0.81 -0.75 4.39 4.71 1xhlB1 THR 130 HB 0.04 0.12 0.08 -0.04 4.32 4.51 1xhlB1 THR 130 HG23 0.04 -0.03 -0.13 -0.04 1.22 1.05 1xhlB1 LYS 131 H 0.04 0.49 -0.04 -0.55 8.42 8.36 1xhlB1 LYS 131 HA 0.02 0.04 0.30 -0.75 4.32 3.93 1xhlB1 LYS 131 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1xhlB1 LYS 131 HB3 -0.04 -0.01 -0.04 -0.04 1.79 1.67 1xhlB1 LYS 131 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 1xhlB1 LYS 131 HG3 0.02 0.22 0.08 -0.04 1.46 1.73 1xhlB1 LYS 131 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1xhlB1 LYS 131 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.54 1xhlB1 LYS 131 HE2 -0.00 -0.02 0.07 -0.04 2.99 3.00 1xhlB1 LYS 131 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.96 1xhlB1 GLU 132 H -0.05 0.19 -0.12 -0.55 8.60 8.07 1xhlB1 GLU 132 HA -0.11 0.05 0.34 -0.75 4.29 3.82 1xhlB1 GLU 132 HB2 -0.18 0.01 0.07 -0.04 2.09 1.95 1xhlB1 GLU 132 HB3 -0.13 0.00 0.09 -0.04 1.99 1.90 1xhlB1 GLU 132 HG2 -0.60 -0.02 -0.09 -0.04 2.34 1.59 1xhlB1 GLU 132 HG3 -0.73 0.04 -0.30 -0.04 2.34 1.31 1xhlB1 HIS 133 H -0.01 0.26 -0.34 -0.55 8.41 7.77 1xhlB1 HIS 133 HA -0.00 0.06 0.56 -0.75 4.63 4.49 1xhlB1 HIS 133 HB2 0.00 0.12 0.10 -0.04 3.26 3.45 1xhlB1 HIS 133 HB3 0.01 -0.07 0.08 -0.04 3.20 3.17 1xhlB1 HIS 133 HD2 0.00 0.03 -0.04 -0.04 6.97 6.92 1xhlB1 HIS 133 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 1xhlB1 LEU 134 H 0.07 0.48 -0.02 -0.55 8.37 8.36 1xhlB1 LEU 134 HA 0.05 0.19 0.48 -0.75 4.35 4.31 1xhlB1 LEU 134 HB2 0.03 0.10 0.03 -0.04 1.64 1.77 1xhlB1 LEU 134 HB3 0.03 -0.04 -0.10 -0.04 1.64 1.49 1xhlB1 LEU 134 HG 0.05 0.06 -0.17 -0.04 1.64 1.54 1xhlB1 LEU 134 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.66 1xhlB1 LEU 134 HD23 0.02 0.03 -0.29 -0.04 0.89 0.60 1xhlB1 ILE 135 H -0.00 0.46 -0.17 -0.55 8.25 7.98 1xhlB1 ILE 135 HA 0.03 0.15 0.54 -0.75 4.18 4.15 1xhlB1 ILE 135 HB 0.04 0.17 0.15 -0.04 1.89 2.22 1xhlB1 ILE 135 HG12 -0.07 -0.13 0.00 -0.04 1.49 1.25 1xhlB1 ILE 135 HG13 -0.03 0.13 -0.20 -0.04 1.21 1.07 1xhlB1 ILE 135 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 1xhlB1 ILE 135 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.80 1xhlB1 LYS 136 H -0.01 0.28 -0.28 -0.55 8.42 7.86 1xhlB1 LYS 136 HA -0.00 0.04 0.51 -0.75 4.32 4.11 1xhlB1 LYS 136 HB2 0.01 0.12 0.18 -0.04 1.87 2.15 1xhlB1 LYS 136 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 1xhlB1 LYS 136 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 1xhlB1 LYS 136 HG3 -0.08 0.31 0.17 -0.04 1.46 1.82 1xhlB1 LYS 136 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.67 1xhlB1 LYS 136 HD3 -0.05 -0.08 0.02 -0.04 1.68 1.52 1xhlB1 LYS 136 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.77 1xhlB1 LYS 136 HE3 0.02 0.06 0.05 -0.04 2.99 3.08 1xhlB1 THR 137 H 0.02 0.22 -0.38 -0.55 8.28 7.59 1xhlB1 THR 137 HA 0.02 0.16 0.90 -0.75 4.39 4.71 1xhlB1 THR 137 HB 0.02 -0.07 0.11 -0.04 4.32 4.35 1xhlB1 THR 137 HG23 0.04 -0.03 -0.09 -0.04 1.22 1.09 1xhlB1 LYS 138 H 0.02 0.10 -0.25 -0.55 8.42 7.74 1xhlB1 LYS 138 HA 0.02 0.04 0.33 -0.75 4.32 3.96 1xhlB1 LYS 138 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 1xhlB1 LYS 138 HB3 0.01 0.04 0.31 -0.04 1.79 2.11 1xhlB1 LYS 138 HG2 0.02 0.10 0.10 -0.04 1.46 1.63 1xhlB1 LYS 138 HG3 0.01 -0.02 -0.20 -0.04 1.46 1.21 1xhlB1 LYS 138 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 1xhlB1 LYS 138 HD3 0.01 -0.02 0.06 -0.04 1.68 1.68 1xhlB1 LYS 138 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xhlB1 LYS 138 HE3 0.01 -0.09 0.00 -0.04 2.99 2.86 1xhlB1 GLY 139 H 0.02 0.51 0.10 -0.55 8.43 8.51 1xhlB1 GLY 139 HA2 0.02 0.09 0.63 -0.51 4.01 4.25 1xhlB1 GLY 139 HA3 0.02 0.13 0.55 -0.51 4.01 4.20 1xhlB1 GLU 140 H 0.03 0.59 0.50 -0.55 8.60 9.17 1xhlB1 GLU 140 HA 0.02 0.28 1.13 -0.75 4.29 4.97 1xhlB1 GLU 140 HB2 0.06 -0.01 0.12 -0.04 2.09 2.22 1xhlB1 GLU 140 HB3 0.05 -0.07 -0.06 -0.04 1.99 1.87 1xhlB1 GLU 140 HG2 0.06 0.00 -0.05 -0.04 2.34 2.31 1xhlB1 GLU 140 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 1xhlB1 ILE 141 H 0.02 0.66 0.39 -0.55 8.25 8.77 1xhlB1 ILE 141 HA 0.02 0.18 1.03 -0.75 4.18 4.66 1xhlB1 ILE 141 HB 0.01 0.02 0.15 -0.04 1.89 2.03 1xhlB1 ILE 141 HG12 0.02 -0.02 0.01 -0.04 1.49 1.45 1xhlB1 ILE 141 HG13 0.01 0.05 -0.37 -0.04 1.21 0.86 1xhlB1 ILE 141 HG23 0.03 -0.04 -0.16 -0.04 0.93 0.73 1xhlB1 ILE 141 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.74 1xhlB1 VAL 142 H 0.04 0.63 0.34 -0.55 8.24 8.69 1xhlB1 VAL 142 HA 0.04 0.31 0.95 -0.75 4.13 4.69 1xhlB1 VAL 142 HB 0.08 -0.10 0.06 -0.04 2.12 2.12 1xhlB1 VAL 142 HG13 0.07 -0.02 -0.21 -0.04 0.97 0.76 1xhlB1 VAL 142 HG23 0.08 0.05 -0.33 -0.04 0.95 0.71 1xhlB1 ASN 143 H 0.05 0.62 0.36 -0.55 8.53 9.02 1xhlB1 ASN 143 HA 0.05 0.11 0.85 -0.75 4.76 5.02 1xhlB1 ASN 143 HB2 0.06 -0.02 0.04 -0.04 2.88 2.92 1xhlB1 ASN 143 HB3 0.07 0.02 0.01 -0.04 2.79 2.85 1xhlB1 ASN 143 HD21 0.09 0.01 -0.12 -0.04 7.03 6.98 1xhlB1 ASN 143 HD22 0.08 -0.01 -0.10 -0.04 7.74 7.67 1xhlB1 VAL 144 H 0.05 0.57 0.21 -0.55 8.24 8.52 1xhlB1 VAL 144 HA 0.03 0.11 1.03 -0.75 4.13 4.55 1xhlB1 VAL 144 HB 0.04 0.09 0.31 -0.04 2.12 2.51 1xhlB1 VAL 144 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.93 1xhlB1 VAL 144 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.73 1xhlB1 SER 145 H 0.02 0.46 0.13 -0.55 8.46 8.53 1xhlB1 SER 145 HA -0.00 0.15 0.70 -0.75 4.49 4.58 1xhlB1 SER 145 HB2 0.02 0.01 -0.06 -0.04 3.95 3.89 1xhlB1 SER 145 HB3 0.00 -0.00 0.01 -0.04 3.93 3.89 1xhlB1 SER 146 H -0.05 0.26 0.17 -0.55 8.46 8.29 1xhlB1 SER 146 HA -0.05 0.19 0.45 -0.75 4.49 4.32 1xhlB1 SER 146 HB2 -0.05 0.29 0.06 -0.04 3.95 4.21 1xhlB1 SER 146 HB3 -0.18 -0.05 -0.15 -0.04 3.93 3.52 1xhlB1 ILE 147 H -0.05 0.55 0.13 -0.55 8.25 8.33 1xhlB1 ILE 147 HA -0.02 0.18 0.47 -0.75 4.18 4.05 1xhlB1 ILE 147 HB 0.04 0.05 0.10 -0.04 1.89 2.04 1xhlB1 ILE 147 HG12 -0.02 0.13 0.15 -0.04 1.49 1.71 1xhlB1 ILE 147 HG13 -0.01 0.02 -0.26 -0.04 1.21 0.91 1xhlB1 ILE 147 HG23 -0.00 0.03 -0.14 -0.04 0.93 0.78 1xhlB1 ILE 147 HD13 0.06 -0.03 0.01 -0.04 0.88 0.89 1xhlB1 VAL 148 H -0.17 0.03 -0.46 -0.55 8.24 7.09 1xhlB1 VAL 148 HA -1.32 0.08 0.29 -0.75 4.13 2.42 1xhlB1 VAL 148 HB -0.13 -0.03 -0.00 -0.04 2.12 1.91 1xhlB1 VAL 148 HG13 -0.43 0.00 -0.22 -0.04 0.97 0.28 1xhlB1 VAL 148 HG23 0.04 -0.02 0.00 -0.04 0.95 0.92 1xhlB1 ALA 149 H -0.12 0.34 -0.59 -0.55 8.40 7.48 1xhlB1 ALA 149 HA -0.07 0.21 0.51 -0.75 4.34 4.23 1xhlB1 ALA 149 HB3 -0.05 -0.04 -0.09 -0.04 1.41 1.19 1xhlB1 GLY 150 H 0.01 0.50 -0.20 -0.55 8.43 8.20 1xhlB1 GLY 150 HA2 0.10 0.28 0.18 -0.51 4.01 4.05 1xhlB1 GLY 150 HA3 0.04 0.13 0.61 -0.51 4.01 4.28 1xhlB1 PRO 151 HA 0.03 0.10 0.34 -0.51 4.44 4.40 1xhlB1 PRO 151 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1xhlB1 PRO 151 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 1xhlB1 PRO 151 HG2 0.02 0.03 0.01 -0.04 2.03 2.04 1xhlB1 PRO 151 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1xhlB1 PRO 151 HD2 0.04 0.08 0.41 -0.04 3.68 4.17 1xhlB1 PRO 151 HD3 0.02 0.08 0.17 -0.04 3.65 3.88 1xhlB1 GLN 152 H 0.07 0.14 -0.12 -0.55 8.47 8.01 1xhlB1 GLN 152 HA -0.01 0.12 0.67 -0.75 4.36 4.38 1xhlB1 GLN 152 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 1xhlB1 GLN 152 HB3 -0.12 -0.00 0.12 -0.04 2.02 1.97 1xhlB1 GLN 152 HG2 -0.02 0.04 0.04 -0.04 2.40 2.41 1xhlB1 GLN 152 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.34 1xhlB1 GLN 152 HE21 0.05 0.00 0.02 -0.04 6.97 7.01 1xhlB1 GLN 152 HE22 0.08 -0.01 -0.04 -0.04 7.69 7.68 1xhlB1 ALA 153 H -0.09 0.08 0.16 -0.55 8.40 8.01 1xhlB1 ALA 153 HA -0.02 0.19 0.58 -0.75 4.34 4.34 1xhlB1 ALA 153 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 1xhlB1 HIS 154 H -0.02 0.23 -0.06 -0.55 8.41 8.02 1xhlB1 HIS 154 HA -0.21 0.13 0.63 -0.75 4.63 4.43 1xhlB1 HIS 154 HB2 -0.11 0.13 0.10 -0.04 3.26 3.34 1xhlB1 HIS 154 HB3 -0.46 -0.11 0.12 -0.04 3.20 2.71 1xhlB1 HIS 154 HD2 -0.01 0.26 -0.39 -0.04 6.97 6.80 1xhlB1 HIS 154 HE1 0.10 -0.03 -0.12 -0.04 7.75 7.65 1xhlB1 SER 155 H -0.17 0.23 -0.13 -0.55 8.46 7.85 1xhlB1 SER 155 HA -0.13 0.11 0.36 -0.75 4.49 4.08 1xhlB1 SER 155 HB2 -0.08 -0.00 0.07 -0.04 3.95 3.90 1xhlB1 SER 155 HB3 -0.08 0.05 0.08 -0.04 3.93 3.93 1xhlB1 GLY 156 H -0.28 0.12 -0.29 -0.55 8.43 7.43 1xhlB1 GLY 156 HA2 -0.03 -0.00 0.50 -0.51 4.01 3.97 1xhlB1 GLY 156 HA3 -0.01 0.09 0.30 -0.51 4.01 3.87 1xhlB1 TYR 157 H -0.61 0.32 -0.40 -0.55 8.29 7.05 1xhlB1 TYR 157 HA -0.00 0.17 0.69 -0.75 4.56 4.67 1xhlB1 TYR 157 HB2 0.17 -0.14 0.16 -0.04 3.06 3.22 1xhlB1 TYR 157 HB3 0.08 0.14 -0.01 -0.04 2.98 3.15 1xhlB1 TYR 157 HD2 0.20 -0.04 -0.11 -0.04 7.15 7.16 1xhlB1 TYR 157 HE2 0.15 0.03 -0.03 -0.04 6.85 6.95 1xhlB1 PRO 158 HA -0.03 0.11 0.40 -0.51 4.44 4.41 1xhlB1 PRO 158 HB2 -0.18 0.06 -0.05 -0.04 2.28 2.06 1xhlB1 PRO 158 HB3 -0.14 0.03 0.04 -0.04 2.02 1.91 1xhlB1 PRO 158 HG2 -0.94 -0.05 -0.01 -0.04 2.03 0.99 1xhlB1 PRO 158 HG3 -0.35 0.10 -0.14 -0.04 2.03 1.60 1xhlB1 PRO 158 HD2 -0.17 0.16 -0.04 -0.04 3.68 3.59 1xhlB1 PRO 158 HD3 -0.16 0.34 -0.19 -0.04 3.65 3.61 1xhlB1 TYR 159 H -0.17 0.16 -0.23 -0.55 8.29 7.49 1xhlB1 TYR 159 HA 0.37 0.13 0.43 -0.75 4.56 4.74 1xhlB1 TYR 159 HB2 0.28 0.01 -0.01 -0.04 3.06 3.30 1xhlB1 TYR 159 HB3 0.48 0.04 0.03 -0.04 2.98 3.49 1xhlB1 TYR 159 HD2 0.16 0.00 -0.17 -0.04 7.15 7.10 1xhlB1 TYR 159 HE2 -0.01 0.04 -0.27 -0.04 6.85 6.58 1xhlB1 TYR 160 H 0.43 0.16 -0.14 -0.55 8.29 8.19 1xhlB1 TYR 160 HA 0.11 0.08 0.44 -0.75 4.56 4.43 1xhlB1 TYR 160 HB2 0.15 -0.02 0.13 -0.04 3.06 3.28 1xhlB1 TYR 160 HB3 0.29 0.13 0.13 -0.04 2.98 3.48 1xhlB1 TYR 160 HD2 0.11 0.05 -0.01 -0.04 7.15 7.25 1xhlB1 TYR 160 HE2 0.09 -0.01 -0.13 -0.04 6.85 6.76 1xhlB1 ALA 161 H 0.25 0.39 -0.15 -0.55 8.40 8.34 1xhlB1 ALA 161 HA -0.17 -0.03 0.21 -0.75 4.34 3.60 1xhlB1 ALA 161 HB3 0.06 0.07 0.08 -0.04 1.41 1.58 1xhlB1 CYS 162 H 0.13 0.57 -0.15 -0.55 8.50 8.50 1xhlB1 CYS 162 HA 0.04 0.09 0.50 -0.75 4.58 4.45 1xhlB1 CYS 162 HB2 0.39 0.04 0.13 -0.04 2.97 3.49 1xhlB1 CYS 162 HB3 0.28 -0.05 0.03 -0.04 2.97 3.20 1xhlB1 ALA 163 H -0.12 0.44 -0.32 -0.55 8.40 7.85 1xhlB1 ALA 163 HA -1.27 0.01 0.42 -0.75 4.34 2.75 1xhlB1 ALA 163 HB3 -0.60 0.03 0.02 -0.04 1.41 0.81 1xhlB1 LYS 164 H -0.27 0.44 -0.23 -0.55 8.42 7.81 1xhlB1 LYS 164 HA -0.11 0.08 0.44 -0.75 4.32 3.98 1xhlB1 LYS 164 HB2 -0.24 0.19 0.03 -0.04 1.87 1.82 1xhlB1 LYS 164 HB3 -0.14 -0.09 0.02 -0.04 1.79 1.53 1xhlB1 LYS 164 HG2 -0.56 0.16 0.02 -0.04 1.46 1.04 1xhlB1 LYS 164 HG3 -0.44 -0.12 -0.12 -0.04 1.46 0.74 1xhlB1 LYS 164 HD2 -0.09 -0.16 -0.03 -0.04 1.69 1.38 1xhlB1 LYS 164 HD3 -0.10 0.04 -0.02 -0.04 1.68 1.56 1xhlB1 LYS 164 HE2 0.02 -0.10 -0.04 -0.04 2.99 2.83 1xhlB1 LYS 164 HE3 -0.02 -0.04 -0.15 -0.04 2.99 2.74 1xhlB1 ALA 165 H -0.10 0.40 -0.20 -0.55 8.40 7.95 1xhlB1 ALA 165 HA -0.02 0.02 0.43 -0.75 4.34 4.02 1xhlB1 ALA 165 HB3 -0.01 0.07 0.15 -0.04 1.41 1.58 1xhlB1 ALA 166 H -0.15 0.51 -0.28 -0.55 8.40 7.93 1xhlB1 ALA 166 HA -0.09 0.01 0.43 -0.75 4.34 3.94 1xhlB1 ALA 166 HB3 -0.73 0.04 0.11 -0.04 1.41 0.79 1xhlB1 LEU 167 H -0.03 0.52 -0.17 -0.55 8.37 8.14 1xhlB1 LEU 167 HA 0.44 -0.02 0.36 -0.75 4.35 4.38 1xhlB1 LEU 167 HB2 0.08 0.12 0.23 -0.04 1.64 2.03 1xhlB1 LEU 167 HB3 0.07 0.02 0.06 -0.04 1.64 1.75 1xhlB1 LEU 167 HG 0.14 0.13 0.10 -0.04 1.64 1.97 1xhlB1 LEU 167 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.81 1xhlB1 LEU 167 HD23 0.18 -0.04 -0.03 -0.04 0.89 0.97 1xhlB1 ASP 168 H 0.05 0.54 -0.22 -0.55 8.40 8.23 1xhlB1 ASP 168 HA 0.07 -0.01 0.34 -0.75 4.63 4.27 1xhlB1 ASP 168 HB2 0.03 0.19 0.14 -0.04 2.71 3.02 1xhlB1 ASP 168 HB3 0.03 -0.02 -0.03 -0.04 2.70 2.63 1xhlB1 GLN 169 H 0.09 0.44 -0.14 -0.55 8.47 8.31 1xhlB1 GLN 169 HA 0.06 0.05 0.51 -0.75 4.36 4.23 1xhlB1 GLN 169 HB2 0.06 0.02 0.11 -0.04 2.15 2.29 1xhlB1 GLN 169 HB3 0.10 0.11 0.12 -0.04 2.02 2.31 1xhlB1 GLN 169 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 1xhlB1 GLN 169 HG3 0.10 -0.03 -0.07 -0.04 2.39 2.35 1xhlB1 GLN 169 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 1xhlB1 GLN 169 HE22 0.04 -0.01 0.01 -0.04 7.69 7.70 1xhlB1 TYR 170 H 0.30 0.45 -0.34 -0.55 8.29 8.15 1xhlB1 TYR 170 HA 0.11 -0.01 0.46 -0.75 4.56 4.37 1xhlB1 TYR 170 HB2 0.39 0.05 0.06 -0.04 3.06 3.51 1xhlB1 TYR 170 HB3 0.16 0.15 0.11 -0.04 2.98 3.36 1xhlB1 TYR 170 HD2 0.05 0.02 -0.08 -0.04 7.15 7.10 1xhlB1 TYR 170 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 1xhlB1 THR 171 H 0.15 0.56 -0.15 -0.55 8.28 8.29 1xhlB1 THR 171 HA -0.02 0.00 0.30 -0.75 4.39 3.92 1xhlB1 THR 171 HB 0.05 0.21 0.05 -0.04 4.32 4.59 1xhlB1 THR 171 HG23 0.01 -0.01 -0.45 -0.04 1.22 0.73 1xhlB1 ARG 172 H 0.03 0.37 -0.25 -0.55 8.46 8.06 1xhlB1 ARG 172 HA -0.02 0.08 0.50 -0.75 4.34 4.16 1xhlB1 ARG 172 HB2 0.02 0.03 0.19 -0.04 1.90 2.09 1xhlB1 ARG 172 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 1xhlB1 ARG 172 HG2 -0.00 0.27 0.15 -0.04 1.67 2.05 1xhlB1 ARG 172 HG3 0.02 0.05 0.06 -0.04 1.67 1.75 1xhlB1 ARG 172 HD2 0.01 -0.03 0.04 -0.04 3.22 3.19 1xhlB1 ARG 172 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1xhlB1 CYS 173 H -0.01 0.60 -0.09 -0.55 8.50 8.45 1xhlB1 CYS 173 HA -0.03 0.02 0.42 -0.75 4.58 4.24 1xhlB1 CYS 173 HB2 -0.06 0.04 0.22 -0.04 2.97 3.12 1xhlB1 CYS 173 HB3 -0.02 -0.05 0.01 -0.04 2.97 2.86 1xhlB1 THR 174 H -0.30 0.73 -0.02 -0.55 8.28 8.15 1xhlB1 THR 174 HA -0.15 -0.01 0.43 -0.75 4.39 3.91 1xhlB1 THR 174 HB -0.21 -0.03 0.03 -0.04 4.32 4.07 1xhlB1 THR 174 HG23 -0.87 -0.01 0.02 -0.04 1.22 0.32 1xhlB1 ALA 175 H -0.09 0.39 -0.46 -0.55 8.40 7.69 1xhlB1 ALA 175 HA -0.04 0.02 0.49 -0.75 4.34 4.05 1xhlB1 ALA 175 HB3 -0.04 0.04 0.22 -0.04 1.41 1.59 1xhlB1 ILE 176 H -0.04 0.51 -0.03 -0.55 8.25 8.13 1xhlB1 ILE 176 HA -0.04 0.07 0.49 -0.75 4.18 3.95 1xhlB1 ILE 176 HB -0.03 0.09 0.17 -0.04 1.89 2.08 1xhlB1 ILE 176 HG12 -0.03 0.11 0.09 -0.04 1.49 1.62 1xhlB1 ILE 176 HG13 -0.02 -0.06 0.04 -0.04 1.21 1.12 1xhlB1 ILE 176 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1xhlB1 ILE 176 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.78 1xhlB1 ASP 177 H -0.04 0.40 -0.17 -0.55 8.40 8.04 1xhlB1 ASP 177 HA -0.02 0.07 0.58 -0.75 4.63 4.50 1xhlB1 ASP 177 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.73 1xhlB1 ASP 177 HB3 -0.02 0.02 0.13 -0.04 2.70 2.79 1xhlB1 LEU 178 H -0.02 0.67 -0.05 -0.55 8.37 8.43 1xhlB1 LEU 178 HA 0.18 0.04 0.59 -0.75 4.35 4.40 1xhlB1 LEU 178 HB2 -0.00 0.20 0.07 -0.04 1.64 1.86 1xhlB1 LEU 178 HB3 0.05 -0.07 0.03 -0.04 1.64 1.60 1xhlB1 LEU 178 HG -0.03 0.06 0.11 -0.04 1.64 1.74 1xhlB1 LEU 178 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1xhlB1 LEU 178 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.77 1xhlB1 ILE 179 H -0.03 0.38 -0.22 -0.55 8.25 7.83 1xhlB1 ILE 179 HA -0.02 0.20 0.41 -0.75 4.18 4.02 1xhlB1 ILE 179 HB -0.03 0.15 0.19 -0.04 1.89 2.15 1xhlB1 ILE 179 HG12 -0.03 -0.04 -0.01 -0.04 1.49 1.36 1xhlB1 ILE 179 HG13 -0.03 -0.05 -0.02 -0.04 1.21 1.06 1xhlB1 ILE 179 HG23 -0.05 -0.00 -0.07 -0.04 0.93 0.77 1xhlB1 ILE 179 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.69 1xhlB1 GLN 180 H -0.14 0.24 -0.52 -0.55 8.47 7.51 1xhlB1 GLN 180 HA -0.15 0.02 0.38 -0.75 4.36 3.86 1xhlB1 GLN 180 HB2 -0.64 0.15 0.09 -0.04 2.15 1.70 1xhlB1 GLN 180 HB3 -0.42 -0.07 0.01 -0.04 2.02 1.50 1xhlB1 GLN 180 HG2 -0.13 -0.07 0.07 -0.04 2.40 2.23 1xhlB1 GLN 180 HG3 -0.13 0.17 0.11 -0.04 2.39 2.50 1xhlB1 GLN 180 HE21 -0.04 -0.07 0.03 -0.04 6.97 6.85 1xhlB1 GLN 180 HE22 -0.07 -0.03 0.03 -0.04 7.69 7.59 1xhlB1 HIS 181 H -0.17 0.30 -0.39 -0.55 8.41 7.61 1xhlB1 HIS 181 HA -0.01 0.15 0.79 -0.75 4.63 4.81 1xhlB1 HIS 181 HB2 -0.01 0.04 0.09 -0.04 3.26 3.34 1xhlB1 HIS 181 HB3 -0.01 -0.02 0.17 -0.04 3.20 3.29 1xhlB1 HIS 181 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.88 1xhlB1 HIS 181 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 1xhlB1 GLY 182 H -0.02 0.42 -0.52 -0.55 8.43 7.77 1xhlB1 GLY 182 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1xhlB1 GLY 182 HA3 0.02 0.08 0.50 -0.51 4.01 4.10 1xhlB1 VAL 183 H 0.03 0.36 -0.15 -0.55 8.24 7.93 1xhlB1 VAL 183 HA 0.02 0.48 0.98 -0.75 4.13 4.86 1xhlB1 VAL 183 HB 0.02 0.03 -0.23 -0.04 2.12 1.90 1xhlB1 VAL 183 HG13 0.04 0.01 -0.36 -0.04 0.97 0.62 1xhlB1 VAL 183 HG23 0.02 -0.02 -0.26 -0.04 0.95 0.65 1xhlB1 ARG 184 H 0.01 0.53 0.28 -0.55 8.46 8.72 1xhlB1 ARG 184 HA -0.01 0.10 0.83 -0.75 4.34 4.50 1xhlB1 ARG 184 HB2 0.00 0.00 0.14 -0.04 1.90 2.00 1xhlB1 ARG 184 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 1xhlB1 ARG 184 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.55 1xhlB1 ARG 184 HG3 -0.00 0.08 -0.04 -0.04 1.67 1.67 1xhlB1 ARG 184 HD2 -0.01 0.15 0.00 -0.04 3.22 3.32 1xhlB1 ARG 184 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 1xhlB1 VAL 185 H -0.02 0.17 0.25 -0.55 8.24 8.10 1xhlB1 VAL 185 HA 0.00 0.30 1.12 -0.75 4.13 4.80 1xhlB1 VAL 185 HB -0.03 -0.07 0.13 -0.04 2.12 2.11 1xhlB1 VAL 185 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.78 1xhlB1 VAL 185 HG23 -0.03 0.03 -0.36 -0.04 0.95 0.55 1xhlB1 ASN 186 H 0.02 0.63 0.38 -0.55 8.53 9.01 1xhlB1 ASN 186 HA 0.01 0.03 0.76 -0.75 4.76 4.81 1xhlB1 ASN 186 HB2 0.02 0.08 0.02 -0.04 2.88 2.96 1xhlB1 ASN 186 HB3 0.03 -0.02 0.22 -0.04 2.79 2.98 1xhlB1 ASN 186 HD21 -0.02 0.52 -0.05 -0.04 7.03 7.45 1xhlB1 ASN 186 HD22 -0.01 0.05 -0.19 -0.04 7.74 7.56 1xhlB1 SER 187 H 0.03 0.67 0.47 -0.55 8.46 9.09 1xhlB1 SER 187 HA 0.04 0.23 0.88 -0.75 4.49 4.89 1xhlB1 SER 187 HB2 0.04 0.02 -0.27 -0.04 3.95 3.71 1xhlB1 SER 187 HB3 0.03 -0.03 -0.18 -0.04 3.93 3.72 1xhlB1 VAL 188 H 0.03 0.53 0.33 -0.55 8.24 8.59 1xhlB1 VAL 188 HA 0.03 0.21 0.86 -0.75 4.13 4.48 1xhlB1 VAL 188 HB 0.03 -0.04 0.06 -0.04 2.12 2.12 1xhlB1 VAL 188 HG13 0.02 0.00 -0.12 -0.04 0.97 0.82 1xhlB1 VAL 188 HG23 0.05 0.02 -0.26 -0.04 0.95 0.72 1xhlB1 SER 189 H 0.01 0.62 -0.15 -0.55 8.46 8.39 1xhlB1 SER 189 HA -0.01 0.12 0.58 -0.75 4.49 4.43 1xhlB1 SER 189 HB2 -0.00 -0.01 -0.09 -0.04 3.95 3.80 1xhlB1 SER 189 HB3 -0.01 -0.04 -0.29 -0.04 3.93 3.55 1xhlB1 PRO 190 HA -0.03 0.21 0.59 -0.51 4.44 4.71 1xhlB1 PRO 190 HB2 -0.07 0.07 0.00 -0.04 2.28 2.24 1xhlB1 PRO 190 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.95 1xhlB1 PRO 190 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.98 1xhlB1 PRO 190 HG3 -0.01 0.01 -0.11 -0.04 2.03 1.88 1xhlB1 PRO 190 HD2 -0.03 0.29 -0.03 -0.04 3.68 3.87 1xhlB1 PRO 190 HD3 -0.01 0.39 -0.37 -0.04 3.65 3.63 1xhlB1 GLY 191 H -0.04 0.46 0.25 -0.55 8.43 8.56 1xhlB1 GLY 191 HA2 -0.02 0.09 0.77 -0.51 4.01 4.35 1xhlB1 GLY 191 HA3 -0.02 -0.04 0.50 -0.51 4.01 3.94 1xhlB1 ALA 192 H -0.00 0.17 0.15 -0.55 8.40 8.18 1xhlB1 ALA 192 HA -0.02 0.05 0.47 -0.75 4.34 4.09 1xhlB1 ALA 192 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1xhlB1 VAL 193 H -0.09 0.19 0.17 -0.55 8.24 7.96 1xhlB1 VAL 193 HA -0.13 0.22 0.77 -0.75 4.13 4.24 1xhlB1 VAL 193 HB -0.11 -0.09 -0.01 -0.04 2.12 1.87 1xhlB1 VAL 193 HG13 -0.08 -0.02 -0.52 -0.04 0.97 0.30 1xhlB1 VAL 193 HG23 -0.07 0.08 -0.30 -0.04 0.95 0.61 1xhlB1 ALA 194 H -0.30 0.87 0.13 -0.55 8.40 8.54 1xhlB1 ALA 194 HA -1.87 -0.02 0.53 -0.75 4.34 2.24 1xhlB1 ALA 194 HB3 -0.36 0.03 0.14 -0.04 1.41 1.18 1xhlB1 THR 195 H -0.18 0.18 0.30 -0.55 8.28 8.03 1xhlB1 THR 195 HA -0.02 0.27 0.88 -0.75 4.39 4.76 1xhlB1 THR 195 HB 0.04 -0.17 0.28 -0.04 4.32 4.44 1xhlB1 THR 195 HG23 -0.05 0.04 -0.27 -0.04 1.22 0.90 1xhlB1 GLY 196 H 0.09 0.15 0.19 -0.55 8.43 8.32 1xhlB1 GLY 196 HA2 0.10 0.24 0.84 -0.51 4.01 4.68 1xhlB1 GLY 196 HA3 0.06 0.09 0.39 -0.51 4.01 4.04 1xhlB1 PHE 197 H 0.26 0.04 -0.19 -0.55 8.34 7.90 1xhlB1 PHE 197 HA 0.00 0.12 0.40 -0.75 4.62 4.39 1xhlB1 PHE 197 HB2 0.04 -0.00 0.15 -0.04 3.15 3.30 1xhlB1 PHE 197 HB3 0.12 0.01 0.12 -0.04 3.06 3.27 1xhlB1 PHE 197 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.18 1xhlB1 PHE 197 HE2 -0.13 0.06 -0.08 -0.04 7.38 7.20 1xhlB1 PHE 197 HZ -0.64 0.04 -0.05 -0.04 7.32 6.62 1xhlB1 MET 198 H 0.31 0.14 -0.09 -0.55 8.47 8.29 1xhlB1 MET 198 HA -0.04 0.15 0.50 -0.75 4.52 4.37 1xhlB1 MET 198 HB2 -0.03 -0.00 0.06 -0.04 2.15 2.14 1xhlB1 MET 198 HB3 -0.08 0.04 0.00 -0.04 2.03 1.95 1xhlB1 MET 198 HG2 0.09 -0.03 0.03 -0.04 2.63 2.67 1xhlB1 MET 198 HG3 -0.22 0.07 0.01 -0.04 2.56 2.37 1xhlB1 MET 198 HE3 -0.05 0.01 0.00 -0.04 2.10 2.02 1xhlB1 GLY 199 H 0.05 0.03 -0.39 -0.55 8.43 7.57 1xhlB1 GLY 199 HA2 -0.02 0.40 0.47 -0.51 4.01 4.35 1xhlB1 GLY 199 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 1xhlB1 ALA 200 H -0.08 0.49 -0.11 -0.55 8.40 8.15 1xhlB1 ALA 200 HA -0.08 0.04 0.42 -0.75 4.34 3.96 1xhlB1 ALA 200 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 1xhlB1 MET 201 H -0.17 0.17 -0.60 -0.55 8.47 7.32 1xhlB1 MET 201 HA -0.17 0.09 0.67 -0.75 4.52 4.35 1xhlB1 MET 201 HB2 -0.16 0.06 0.17 -0.04 2.15 2.19 1xhlB1 MET 201 HB3 -0.14 -0.03 0.13 -0.04 2.03 1.95 1xhlB1 MET 201 HG2 -0.33 0.26 0.10 -0.04 2.63 2.63 1xhlB1 MET 201 HG3 -0.53 0.03 0.06 -0.04 2.56 2.08 1xhlB1 MET 201 HE3 -0.20 0.03 -0.01 -0.04 2.10 1.88 1xhlB1 GLY 202 H -0.08 0.40 -0.36 -0.55 8.43 7.84 1xhlB1 GLY 202 HA2 -0.04 0.01 0.25 -0.51 4.01 3.71 1xhlB1 GLY 202 HA3 -0.05 0.17 0.87 -0.51 4.01 4.50 1xhlB1 LEU 203 H -0.06 0.38 0.09 -0.55 8.37 8.24 1xhlB1 LEU 203 HA -0.04 0.20 0.69 -0.75 4.35 4.45 1xhlB1 LEU 203 HB2 -0.05 -0.03 -0.14 -0.04 1.64 1.37 1xhlB1 LEU 203 HB3 -0.05 -0.05 -0.14 -0.04 1.64 1.36 1xhlB1 LEU 203 HG -0.06 0.04 -0.09 -0.04 1.64 1.49 1xhlB1 LEU 203 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 1xhlB1 LEU 203 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 1xhlB1 PRO 204 HA -0.01 0.12 0.48 -0.51 4.44 4.52 1xhlB1 PRO 204 HB2 -0.01 -0.17 0.08 -0.04 2.28 2.14 1xhlB1 PRO 204 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1xhlB1 PRO 204 HG2 -0.01 0.07 0.11 -0.04 2.03 2.16 1xhlB1 PRO 204 HG3 -0.01 0.14 0.10 -0.04 2.03 2.21 1xhlB1 PRO 204 HD2 -0.03 0.01 0.24 -0.04 3.68 3.86 1xhlB1 PRO 204 HD3 -0.02 0.42 0.36 -0.04 3.65 4.36 1xhlB1 GLU 205 H 0.00 0.22 0.19 -0.55 8.60 8.46 1xhlB1 GLU 205 HA 0.03 0.06 0.36 -0.75 4.29 3.98 1xhlB1 GLU 205 HB2 0.02 0.04 0.18 -0.04 2.09 2.29 1xhlB1 GLU 205 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1xhlB1 GLU 205 HG2 0.04 -0.00 -0.06 -0.04 2.34 2.27 1xhlB1 GLU 205 HG3 0.04 -0.01 0.06 -0.04 2.34 2.40 1xhlB1 THR 206 H 0.00 0.10 -0.20 -0.55 8.28 7.63 1xhlB1 THR 206 HA 0.01 0.10 0.36 -0.75 4.39 4.11 1xhlB1 THR 206 HB 0.00 0.07 -0.01 -0.04 4.32 4.34 1xhlB1 THR 206 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1xhlB1 ALA 207 H -0.01 0.19 -0.30 -0.55 8.40 7.73 1xhlB1 ALA 207 HA -0.03 0.11 0.52 -0.75 4.34 4.18 1xhlB1 ALA 207 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1xhlB1 SER 208 H -0.03 0.59 -0.13 -0.55 8.46 8.34 1xhlB1 SER 208 HA -0.23 0.01 0.37 -0.75 4.49 3.89 1xhlB1 SER 208 HB2 -0.12 -0.14 0.02 -0.04 3.95 3.68 1xhlB1 SER 208 HB3 -0.04 0.08 -0.10 -0.04 3.93 3.83 1xhlB1 ASP 209 H 0.02 0.61 -0.23 -0.55 8.40 8.26 1xhlB1 ASP 209 HA 0.17 -0.01 0.37 -0.75 4.63 4.41 1xhlB1 ASP 209 HB2 0.04 0.12 0.13 -0.04 2.71 2.96 1xhlB1 ASP 209 HB3 0.06 0.01 -0.05 -0.04 2.70 2.68 1xhlB1 LYS 210 H 0.00 0.39 -0.21 -0.55 8.42 8.05 1xhlB1 LYS 210 HA 0.05 0.04 0.40 -0.75 4.32 4.05 1xhlB1 LYS 210 HB2 -0.00 0.14 0.20 -0.04 1.87 2.17 1xhlB1 LYS 210 HB3 -0.02 0.07 0.12 -0.04 1.79 1.91 1xhlB1 LYS 210 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1xhlB1 LYS 210 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 1xhlB1 LYS 210 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1xhlB1 LYS 210 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 1xhlB1 LYS 210 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1xhlB1 LYS 210 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1xhlB1 LEU 211 H -0.07 0.48 -0.24 -0.55 8.37 7.99 1xhlB1 LEU 211 HA 0.03 0.04 0.41 -0.75 4.35 4.08 1xhlB1 LEU 211 HB2 -0.14 0.13 0.13 -0.04 1.64 1.72 1xhlB1 LEU 211 HB3 -0.37 0.02 0.14 -0.04 1.64 1.40 1xhlB1 LEU 211 HG -0.05 0.02 0.01 -0.04 1.64 1.58 1xhlB1 LEU 211 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 1xhlB1 LEU 211 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 1xhlB1 TYR 212 H -0.13 0.63 0.02 -0.55 8.29 8.26 1xhlB1 TYR 212 HA 0.06 -0.04 0.37 -0.75 4.56 4.20 1xhlB1 TYR 212 HB2 0.04 0.13 0.12 -0.04 3.06 3.31 1xhlB1 TYR 212 HB3 0.04 -0.03 0.01 -0.04 2.98 2.95 1xhlB1 TYR 212 HD2 0.04 0.03 -0.10 -0.04 7.15 7.08 1xhlB1 TYR 212 HE2 0.05 0.02 -0.03 -0.04 6.85 6.84 1xhlB1 SER 213 H 0.15 0.52 -0.34 -0.55 8.46 8.25 1xhlB1 SER 213 HA 0.10 0.02 0.44 -0.75 4.49 4.30 1xhlB1 SER 213 HB2 0.10 -0.00 0.08 -0.04 3.95 4.09 1xhlB1 SER 213 HB3 0.11 0.10 0.14 -0.04 3.93 4.24 1xhlB1 PHE 214 H 0.23 0.47 -0.13 -0.55 8.34 8.35 1xhlB1 PHE 214 HA 0.02 0.07 0.45 -0.75 4.62 4.40 1xhlB1 PHE 214 HB2 0.01 0.03 0.12 -0.04 3.15 3.28 1xhlB1 PHE 214 HB3 0.01 0.06 0.23 -0.04 3.06 3.32 1xhlB1 PHE 214 HD2 0.01 0.00 -0.04 -0.04 7.28 7.20 1xhlB1 PHE 214 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.29 1xhlB1 PHE 214 HZ -0.00 0.00 -0.04 -0.04 7.32 7.24 1xhlB1 ILE 215 H 0.17 0.54 0.01 -0.55 8.25 8.42 1xhlB1 ILE 215 HA -0.23 0.05 0.43 -0.75 4.18 3.68 1xhlB1 ILE 215 HB 0.03 -0.01 -0.02 -0.04 1.89 1.84 1xhlB1 ILE 215 HG12 0.16 0.22 0.13 -0.04 1.49 1.96 1xhlB1 ILE 215 HG13 0.09 0.08 -0.14 -0.04 1.21 1.20 1xhlB1 ILE 215 HG23 0.18 0.01 0.02 -0.04 0.93 1.10 1xhlB1 ILE 215 HD13 0.19 -0.05 -0.07 -0.04 0.88 0.91 1xhlB1 GLY 216 H 0.04 0.36 -0.44 -0.55 8.43 7.84 1xhlB1 GLY 216 HA2 -0.02 -0.00 0.11 -0.51 4.01 3.59 1xhlB1 GLY 216 HA3 0.03 -0.02 0.24 -0.51 4.01 3.74 1xhlB1 SER 217 H -0.11 0.29 -0.59 -0.55 8.46 7.50 1xhlB1 SER 217 HA -0.04 0.23 0.79 -0.75 4.49 4.72 1xhlB1 SER 217 HB2 -0.04 -0.07 0.12 -0.04 3.95 3.92 1xhlB1 SER 217 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 1xhlB1 ARG 218 H -0.22 0.28 -0.22 -0.55 8.46 7.75 1xhlB1 ARG 218 HA -0.15 0.14 0.88 -0.75 4.34 4.46 1xhlB1 ARG 218 HB2 -0.35 -0.01 0.19 -0.04 1.90 1.69 1xhlB1 ARG 218 HB3 -0.22 -0.10 0.02 -0.04 1.80 1.46 1xhlB1 ARG 218 HG2 -0.85 0.30 -0.01 -0.04 1.67 1.07 1xhlB1 ARG 218 HG3 -1.03 -0.06 -0.04 -0.04 1.67 0.50 1xhlB1 ARG 218 HD2 -0.19 0.12 -0.10 -0.04 3.22 3.01 1xhlB1 ARG 218 HD3 -0.21 -0.01 -0.05 -0.04 3.22 2.91 1xhlB1 LYS 219 H -0.07 0.24 0.08 -0.55 8.42 8.11 1xhlB1 LYS 219 HA -0.06 0.20 0.05 -0.75 4.32 3.75 1xhlB1 LYS 219 HB2 -0.03 0.04 0.03 -0.04 1.87 1.86 1xhlB1 LYS 219 HB3 -0.04 0.07 0.08 -0.04 1.79 1.86 1xhlB1 LYS 219 HG2 -0.04 -0.03 0.07 -0.04 1.46 1.42 1xhlB1 LYS 219 HG3 -0.04 0.01 -0.16 -0.04 1.46 1.22 1xhlB1 LYS 219 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 1xhlB1 LYS 219 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 1xhlB1 LYS 219 HE2 -0.02 0.05 0.02 -0.04 2.99 3.00 1xhlB1 LYS 219 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1xhlB1 GLU 220 H -0.07 0.05 -0.34 -0.55 8.60 7.69 1xhlB1 GLU 220 HA -0.04 0.14 0.40 -0.75 4.29 4.04 1xhlB1 GLU 220 HB2 -0.04 0.03 0.02 -0.04 2.09 2.06 1xhlB1 GLU 220 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.91 1xhlB1 GLU 220 HG2 -0.04 0.04 -0.41 -0.04 2.34 1.89 1xhlB1 GLU 220 HG3 -0.05 0.01 -0.06 -0.04 2.34 2.20 1xhlB1 CYS 221 H -0.08 0.38 -0.49 -0.55 8.50 7.77 1xhlB1 CYS 221 HA -0.02 0.09 0.76 -0.75 4.58 4.66 1xhlB1 CYS 221 HB2 -0.12 0.31 0.26 -0.04 2.97 3.39 1xhlB1 CYS 221 HB3 -0.03 -0.13 0.04 -0.04 2.97 2.81 1xhlB1 ILE 222 H -0.07 0.60 0.01 -0.55 8.25 8.24 1xhlB1 ILE 222 HA -0.05 0.11 0.72 -0.75 4.18 4.21 1xhlB1 ILE 222 HB -0.08 0.08 0.03 -0.04 1.89 1.88 1xhlB1 ILE 222 HG12 -0.03 0.06 -0.15 -0.04 1.49 1.33 1xhlB1 ILE 222 HG13 -0.03 -0.00 -0.51 -0.04 1.21 0.63 1xhlB1 ILE 222 HG23 -0.13 -0.01 -0.01 -0.04 0.93 0.74 1xhlB1 ILE 222 HD13 -0.01 -0.05 -0.19 -0.04 0.88 0.58 1xhlB1 PRO 223 HA -0.04 0.01 0.45 -0.51 4.44 4.35 1xhlB1 PRO 223 HB2 -0.04 0.03 0.11 -0.04 2.28 2.35 1xhlB1 PRO 223 HB3 -0.03 -0.03 0.08 -0.04 2.02 1.99 1xhlB1 PRO 223 HG2 -0.02 0.07 -0.06 -0.04 2.03 1.98 1xhlB1 PRO 223 HG3 -0.03 0.17 0.00 -0.04 2.03 2.13 1xhlB1 PRO 223 HD2 -0.04 -0.03 -0.24 -0.04 3.68 3.33 1xhlB1 PRO 223 HD3 -0.03 0.18 -0.41 -0.04 3.65 3.35 1xhlB1 VAL 224 H -0.09 0.35 -0.15 -0.55 8.24 7.80 1xhlB1 VAL 224 HA -0.04 0.05 0.33 -0.75 4.13 3.71 1xhlB1 VAL 224 HB -0.12 -0.09 0.17 -0.04 2.12 2.04 1xhlB1 VAL 224 HG13 -0.45 -0.05 -0.08 -0.04 0.97 0.35 1xhlB1 VAL 224 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.95 1xhlB1 GLY 225 H -0.08 0.48 -0.36 -0.55 8.43 7.92 1xhlB1 GLY 225 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1xhlB1 GLY 225 HA3 0.03 0.10 0.70 -0.51 4.01 4.33 1xhlB1 HIS 226 H -0.23 0.11 -0.09 -0.55 8.41 7.66 1xhlB1 HIS 226 HA -0.01 0.18 0.55 -0.75 4.63 4.59 1xhlB1 HIS 226 HB2 -0.02 -0.05 0.07 -0.04 3.26 3.23 1xhlB1 HIS 226 HB3 -0.02 0.16 -0.14 -0.04 3.20 3.15 1xhlB1 HIS 226 HD2 -0.03 0.28 -0.33 -0.04 6.97 6.85 1xhlB1 HIS 226 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.63 1xhlB1 CYS 227 H 0.09 0.14 0.14 -0.55 8.50 8.32 1xhlB1 CYS 227 HA -0.02 0.05 0.50 -0.75 4.58 4.35 1xhlB1 CYS 227 HB2 0.08 0.22 0.15 -0.04 2.97 3.37 1xhlB1 CYS 227 HB3 0.04 -0.02 0.06 -0.04 2.97 3.01 1xhlB1 GLY 228 H -0.05 0.26 0.16 -0.55 8.43 8.25 1xhlB1 GLY 228 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1xhlB1 GLY 228 HA3 -0.05 0.13 0.40 -0.51 4.01 3.98 1xhlB1 LYS 229 H 0.02 0.16 0.21 -0.55 8.42 8.26 1xhlB1 LYS 229 HA -0.05 0.25 0.88 -0.75 4.32 4.64 1xhlB1 LYS 229 HB2 -0.01 -0.09 0.11 -0.04 1.87 1.83 1xhlB1 LYS 229 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 1xhlB1 LYS 229 HG2 0.04 0.12 -0.07 -0.04 1.46 1.50 1xhlB1 LYS 229 HG3 -0.03 0.04 -0.00 -0.04 1.46 1.42 1xhlB1 LYS 229 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 1xhlB1 LYS 229 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.61 1xhlB1 LYS 229 HE2 0.02 0.14 -0.06 -0.04 2.99 3.06 1xhlB1 LYS 229 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 1xhlB1 PRO 230 HA -0.03 0.02 0.32 -0.51 4.44 4.24 1xhlB1 PRO 230 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.29 1xhlB1 PRO 230 HB3 -0.02 -0.04 -0.35 -0.04 2.02 1.58 1xhlB1 PRO 230 HG2 -0.03 0.09 0.05 -0.04 2.03 2.11 1xhlB1 PRO 230 HG3 -0.04 -0.06 -0.06 -0.04 2.03 1.82 1xhlB1 PRO 230 HD2 -0.04 0.14 0.19 -0.04 3.68 3.93 1xhlB1 PRO 230 HD3 -0.07 0.31 0.24 -0.04 3.65 4.09 1xhlB1 GLU 231 H -0.03 0.17 -0.24 -0.55 8.60 7.96 1xhlB1 GLU 231 HA -0.03 0.08 0.35 -0.75 4.29 3.93 1xhlB1 GLU 231 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 1xhlB1 GLU 231 HB3 -0.03 0.01 -0.01 -0.04 1.99 1.92 1xhlB1 GLU 231 HG2 -0.03 0.02 -0.18 -0.04 2.34 2.10 1xhlB1 GLU 231 HG3 -0.04 0.01 0.00 -0.04 2.34 2.28 1xhlB1 GLU 232 H -0.02 0.22 -0.27 -0.55 8.60 7.99 1xhlB1 GLU 232 HA -0.01 0.12 0.38 -0.75 4.29 4.03 1xhlB1 GLU 232 HB2 0.01 0.08 0.17 -0.04 2.09 2.30 1xhlB1 GLU 232 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1xhlB1 GLU 232 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 1xhlB1 GLU 232 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 1xhlB1 ILE 233 H -0.02 0.25 -0.22 -0.55 8.25 7.71 1xhlB1 ILE 233 HA -0.01 0.11 0.53 -0.75 4.18 4.06 1xhlB1 ILE 233 HB -0.02 0.04 0.08 -0.04 1.89 1.95 1xhlB1 ILE 233 HG12 -0.03 0.01 -0.06 -0.04 1.49 1.37 1xhlB1 ILE 233 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.06 1xhlB1 ILE 233 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 1xhlB1 ILE 233 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 1xhlB1 ALA 234 H -0.03 0.51 -0.04 -0.55 8.40 8.29 1xhlB1 ALA 234 HA -0.04 0.01 0.35 -0.75 4.34 3.91 1xhlB1 ALA 234 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.29 1xhlB1 ASN 235 H -0.04 0.61 -0.22 -0.55 8.53 8.34 1xhlB1 ASN 235 HA -0.05 0.05 0.33 -0.75 4.76 4.34 1xhlB1 ASN 235 HB2 -0.03 0.10 0.06 -0.04 2.88 2.97 1xhlB1 ASN 235 HB3 -0.02 0.00 -0.07 -0.04 2.79 2.66 1xhlB1 ASN 235 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 1xhlB1 ASN 235 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.60 1xhlB1 ILE 236 H 0.00 0.26 -0.43 -0.55 8.25 7.53 1xhlB1 ILE 236 HA 0.12 0.10 0.55 -0.75 4.18 4.19 1xhlB1 ILE 236 HB 0.02 -0.01 0.03 -0.04 1.89 1.89 1xhlB1 ILE 236 HG12 0.05 -0.04 -0.07 -0.04 1.49 1.38 1xhlB1 ILE 236 HG13 0.07 0.05 -0.45 -0.04 1.21 0.84 1xhlB1 ILE 236 HG23 0.01 0.11 0.13 -0.04 0.93 1.14 1xhlB1 ILE 236 HD13 0.16 -0.01 -0.00 -0.04 0.88 0.98 1xhlB1 ILE 237 H 0.01 0.40 -0.16 -0.55 8.25 7.95 1xhlB1 ILE 237 HA 0.07 0.04 0.30 -0.75 4.18 3.83 1xhlB1 ILE 237 HB -0.02 0.08 0.12 -0.04 1.89 2.03 1xhlB1 ILE 237 HG12 0.05 0.01 -0.12 -0.04 1.49 1.39 1xhlB1 ILE 237 HG13 0.03 0.12 -0.06 -0.04 1.21 1.26 1xhlB1 ILE 237 HG23 0.14 -0.00 -0.24 -0.04 0.93 0.79 1xhlB1 ILE 237 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.68 1xhlB1 VAL 238 H -0.10 0.61 -0.16 -0.55 8.24 8.04 1xhlB1 VAL 238 HA -0.26 0.04 0.26 -0.75 4.13 3.41 1xhlB1 VAL 238 HB -0.12 0.07 0.05 -0.04 2.12 2.09 1xhlB1 VAL 238 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.63 1xhlB1 VAL 238 HG23 -0.92 0.01 -0.06 -0.04 0.95 -0.06 1xhlB1 PHE 239 H 0.19 0.42 -0.27 -0.55 8.34 8.13 1xhlB1 PHE 239 HA 0.08 0.04 0.37 -0.75 4.62 4.36 1xhlB1 PHE 239 HB2 0.02 0.03 0.10 -0.04 3.15 3.26 1xhlB1 PHE 239 HB3 0.02 0.04 0.14 -0.04 3.06 3.22 1xhlB1 PHE 239 HD2 0.03 0.01 -0.06 -0.04 7.28 7.21 1xhlB1 PHE 239 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 1xhlB1 PHE 239 HZ 0.03 0.05 -0.10 -0.04 7.32 7.25 1xhlB1 LEU 240 H 0.15 0.52 -0.29 -0.55 8.37 8.20 1xhlB1 LEU 240 HA -0.18 0.05 0.38 -0.75 4.35 3.84 1xhlB1 LEU 240 HB2 0.08 0.10 0.05 -0.04 1.64 1.83 1xhlB1 LEU 240 HB3 0.04 -0.05 -0.04 -0.04 1.64 1.54 1xhlB1 LEU 240 HG 0.20 0.01 -0.01 -0.04 1.64 1.80 1xhlB1 LEU 240 HD13 0.08 -0.06 -0.13 -0.04 0.93 0.78 1xhlB1 LEU 240 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1xhlB1 ALA 241 H 0.14 0.30 -0.59 -0.55 8.40 7.70 1xhlB1 ALA 241 HA 0.14 0.07 0.49 -0.75 4.34 4.28 1xhlB1 ALA 241 HB3 0.33 -0.02 -0.03 -0.04 1.41 1.65 1xhlB1 ASP 242 H 0.05 0.35 -0.58 -0.55 8.40 7.68 1xhlB1 ASP 242 HA -0.06 0.15 0.78 -0.75 4.63 4.75 1xhlB1 ASP 242 HB2 0.18 0.14 0.04 -0.04 2.71 3.03 1xhlB1 ASP 242 HB3 -0.09 0.02 0.25 -0.04 2.70 2.83 1xhlB1 ARG 243 H -0.03 0.35 0.05 -0.55 8.46 8.28 1xhlB1 ARG 243 HA -0.05 0.08 0.25 -0.75 4.34 3.87 1xhlB1 ARG 243 HB2 -0.04 0.01 0.17 -0.04 1.90 1.99 1xhlB1 ARG 243 HB3 -0.04 -0.00 -0.06 -0.04 1.80 1.66 1xhlB1 ARG 243 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1xhlB1 ARG 243 HG3 -0.01 0.17 0.09 -0.04 1.67 1.88 1xhlB1 ARG 243 HD2 -0.01 -0.10 0.02 -0.04 3.22 3.08 1xhlB1 ARG 243 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 1xhlB1 ASN 244 H -0.10 0.12 -0.25 -0.55 8.53 7.75 1xhlB1 ASN 244 HA -0.05 0.06 0.35 -0.75 4.76 4.37 1xhlB1 ASN 244 HB2 -0.08 0.02 0.09 -0.04 2.88 2.87 1xhlB1 ASN 244 HB3 -0.10 0.02 0.01 -0.04 2.79 2.69 1xhlB1 ASN 244 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 1xhlB1 ASN 244 HD22 -0.04 0.00 0.08 -0.04 7.74 7.74 1xhlB1 LEU 245 H -0.12 0.43 -0.26 -0.55 8.37 7.88 1xhlB1 LEU 245 HA 0.01 0.18 1.00 -0.75 4.35 4.78 1xhlB1 LEU 245 HB2 -0.10 0.10 0.13 -0.04 1.64 1.73 1xhlB1 LEU 245 HB3 0.12 -0.04 -0.03 -0.04 1.64 1.65 1xhlB1 LEU 245 HG 0.17 -0.05 0.01 -0.04 1.64 1.73 1xhlB1 LEU 245 HD13 0.01 0.01 -0.19 -0.04 0.93 0.72 1xhlB1 LEU 245 HD23 0.16 -0.00 -0.02 -0.04 0.89 0.98 1xhlB1 SER 246 H -0.26 0.56 0.08 -0.55 8.46 8.30 1xhlB1 SER 246 HA -0.12 0.14 0.93 -0.75 4.49 4.68 1xhlB1 SER 246 HB2 -0.25 -0.11 0.14 -0.04 3.95 3.68 1xhlB1 SER 246 HB3 -1.25 -0.05 -0.10 -0.04 3.93 2.49 1xhlB1 SER 247 H -0.05 0.31 -0.20 -0.55 8.46 7.99 1xhlB1 SER 247 HA -0.01 0.06 0.32 -0.75 4.49 4.11 1xhlB1 SER 247 HB2 0.03 -0.05 0.03 -0.04 3.95 3.92 1xhlB1 SER 247 HB3 -0.01 0.38 0.15 -0.04 3.93 4.41 1xhlB1 TYR 248 H 0.14 0.05 -0.41 -0.55 8.29 7.52 1xhlB1 TYR 248 HA -0.01 0.18 0.62 -0.75 4.56 4.60 1xhlB1 TYR 248 HB2 -0.00 -0.02 0.00 -0.04 3.06 3.00 1xhlB1 TYR 248 HB3 0.01 -0.02 -0.04 -0.04 2.98 2.90 1xhlB1 TYR 248 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 1xhlB1 TYR 248 HE2 0.00 -0.02 0.00 -0.04 6.85 6.79 1xhlB1 ILE 249 H 0.02 0.69 -0.18 -0.55 8.25 8.23 1xhlB1 ILE 249 HA -0.04 0.03 0.72 -0.75 4.18 4.14 1xhlB1 ILE 249 HB -0.01 0.18 0.16 -0.04 1.89 2.19 1xhlB1 ILE 249 HG12 0.07 -0.04 -0.04 -0.04 1.49 1.44 1xhlB1 ILE 249 HG13 0.08 -0.05 -0.07 -0.04 1.21 1.13 1xhlB1 ILE 249 HG23 0.02 -0.04 -0.14 -0.04 0.93 0.73 1xhlB1 ILE 249 HD13 0.16 -0.01 -0.02 -0.04 0.88 0.97 1xhlB1 ILE 250 H -0.08 0.20 0.12 -0.55 8.25 7.94 1xhlB1 ILE 250 HA -0.04 0.18 0.90 -0.75 4.18 4.47 1xhlB1 ILE 250 HB -0.10 -0.04 0.04 -0.04 1.89 1.74 1xhlB1 ILE 250 HG12 -0.10 -0.05 -0.78 -0.04 1.49 0.52 1xhlB1 ILE 250 HG13 -0.09 -0.02 -0.12 -0.04 1.21 0.93 1xhlB1 ILE 250 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1xhlB1 ILE 250 HD13 -0.03 0.06 0.00 -0.04 0.88 0.87 1xhlB1 GLY 251 H -0.02 0.65 0.35 -0.55 8.43 8.86 1xhlB1 GLY 251 HA2 -0.02 0.13 0.30 -0.51 4.01 3.92 1xhlB1 GLY 251 HA3 -0.02 -0.00 0.43 -0.51 4.01 3.90 1xhlB1 GLN 252 H -0.00 0.14 -0.09 -0.55 8.47 7.98 1xhlB1 GLN 252 HA 0.01 0.21 0.90 -0.75 4.36 4.72 1xhlB1 GLN 252 HB2 0.02 -0.02 -0.09 -0.04 2.15 2.02 1xhlB1 GLN 252 HB3 0.02 -0.05 -0.08 -0.04 2.02 1.87 1xhlB1 GLN 252 HG2 -0.02 0.19 -0.33 -0.04 2.40 2.20 1xhlB1 GLN 252 HG3 -0.00 -0.02 -0.07 -0.04 2.39 2.25 1xhlB1 GLN 252 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.85 1xhlB1 GLN 252 HE22 -0.03 0.18 -0.07 -0.04 7.69 7.73 1xhlB1 SER 253 H 0.02 0.25 0.02 -0.55 8.46 8.20 1xhlB1 SER 253 HA 0.03 0.37 0.72 -0.75 4.49 4.85 1xhlB1 SER 253 HB2 0.03 0.04 -0.21 -0.04 3.95 3.77 1xhlB1 SER 253 HB3 0.02 0.00 0.01 -0.04 3.93 3.91 1xhlB1 ILE 254 H 0.04 0.51 0.16 -0.55 8.25 8.41 1xhlB1 ILE 254 HA 0.02 0.09 0.71 -0.75 4.18 4.25 1xhlB1 ILE 254 HB 0.05 0.04 0.03 -0.04 1.89 1.96 1xhlB1 ILE 254 HG12 0.02 0.09 -0.27 -0.04 1.49 1.29 1xhlB1 ILE 254 HG13 0.02 0.03 -0.07 -0.04 1.21 1.15 1xhlB1 ILE 254 HG23 0.08 0.01 0.06 -0.04 0.93 1.05 1xhlB1 ILE 254 HD13 0.03 -0.04 -0.21 -0.04 0.88 0.61 1xhlB1 VAL 255 H 0.01 0.18 0.19 -0.55 8.24 8.07 1xhlB1 VAL 255 HA 0.00 0.16 0.59 -0.75 4.13 4.13 1xhlB1 VAL 255 HB 0.00 0.00 0.16 -0.04 2.12 2.25 1xhlB1 VAL 255 HG13 -0.00 -0.04 -0.15 -0.04 0.97 0.74 1xhlB1 VAL 255 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1xhlB1 ALA 256 H -0.01 0.63 0.08 -0.55 8.40 8.56 1xhlB1 ALA 256 HA -0.02 0.14 0.83 -0.75 4.34 4.54 1xhlB1 ALA 256 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1xhlB1 ASP 257 H -0.02 0.18 0.01 -0.55 8.40 8.02 1xhlB1 ASP 257 HA -0.03 0.15 0.99 -0.75 4.63 4.98 1xhlB1 ASP 257 HB2 -0.01 0.01 0.29 -0.04 2.71 2.96 1xhlB1 ASP 257 HB3 -0.01 0.14 -0.12 -0.04 2.70 2.67 1xhlB1 GLY 258 H -0.05 0.18 0.03 -0.55 8.43 8.04 1xhlB1 GLY 258 HA2 -0.09 0.12 0.34 -0.51 4.01 3.87 1xhlB1 GLY 258 HA3 -0.12 0.14 0.40 -0.51 4.01 3.92 1xhlB1 GLY 259 H -0.03 -0.15 -0.58 -0.55 8.43 7.12 1xhlB1 GLY 259 HA2 -0.02 0.01 0.21 -0.51 4.01 3.70 1xhlB1 GLY 259 HA3 -0.03 0.24 0.59 -0.51 4.01 4.29 1xhlB1 SER 260 H -0.02 0.40 -0.08 -0.55 8.46 8.21 1xhlB1 SER 260 HA -0.01 0.26 0.34 -0.75 4.49 4.32 1xhlB1 SER 260 HB2 0.01 -0.23 0.24 -0.04 3.95 3.93 1xhlB1 SER 260 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 1xhlB1 THR 261 H 0.01 -0.01 -0.07 -0.55 8.28 7.66 1xhlB1 THR 261 HA 0.03 0.13 0.40 -0.75 4.39 4.20 1xhlB1 THR 261 HB 0.03 0.04 0.13 -0.04 4.32 4.48 1xhlB1 THR 261 HG23 0.05 -0.00 0.05 -0.04 1.22 1.27 1xhlB1 LEU 262 H -0.00 0.37 -0.72 -0.55 8.37 7.47 1xhlB1 LEU 262 HA 0.00 0.09 0.62 -0.75 4.35 4.31 1xhlB1 LEU 262 HB2 -0.01 0.22 0.07 -0.04 1.64 1.88 1xhlB1 LEU 262 HB3 -0.00 -0.03 0.14 -0.04 1.64 1.70 1xhlB1 LEU 262 HG -0.00 -0.17 -0.10 -0.04 1.64 1.33 1xhlB1 LEU 262 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1xhlB1 LEU 262 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 1xhlB1 VAL 263 H -0.00 0.46 -0.20 -0.55 8.24 7.95 1xhlB1 VAL 263 HA -0.00 0.09 0.99 -0.75 4.13 4.45 1xhlB1 VAL 263 HB -0.01 0.14 0.13 -0.04 2.12 2.34 1xhlB1 VAL 263 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 1xhlB1 VAL 263 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 1xhlB1 MET 264 H -0.00 0.12 0.14 -0.55 8.47 8.18 1xhlB1 MET 264 HA -0.00 0.18 0.67 -0.75 4.52 4.61 1xhlB1 MET 264 HB2 0.01 -0.01 0.10 -0.04 2.15 2.20 1xhlB1 MET 264 HB3 0.01 -0.19 0.09 -0.04 2.03 1.89 1xhlB1 MET 264 HG2 0.00 0.04 0.02 -0.04 2.63 2.64 1xhlB1 MET 264 HG3 0.00 0.10 -0.03 -0.04 2.56 2.59 1xhlB1 MET 264 HE3 0.00 -0.02 0.03 -0.04 2.10 2.08 1xhlB1 GLY 265 H 0.00 0.16 0.19 -0.55 8.43 8.23 1xhlB1 GLY 265 HA2 0.00 0.17 0.40 -0.51 4.01 4.07 1xhlB1 GLY 265 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1xhlB1 MET 266 H 0.03 0.05 -0.12 -0.55 8.47 7.88 1xhlB1 MET 266 HA 0.12 0.11 0.41 -0.75 4.52 4.41 1xhlB1 MET 266 HB2 0.03 -0.01 0.09 -0.04 2.15 2.21 1xhlB1 MET 266 HB3 0.03 -0.01 0.02 -0.04 2.03 2.02 1xhlB1 MET 266 HG2 0.04 0.05 -0.08 -0.04 2.63 2.61 1xhlB1 MET 266 HG3 0.03 0.01 0.06 -0.04 2.56 2.63 1xhlB1 MET 266 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1xhlB1 GLN 267 H 0.02 0.15 -0.52 -0.55 8.47 7.57 1xhlB1 GLN 267 HA 0.03 0.15 0.52 -0.75 4.36 4.31 1xhlB1 GLN 267 HB2 0.00 0.12 0.11 -0.04 2.15 2.34 1xhlB1 GLN 267 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1xhlB1 GLN 267 HG2 0.01 0.04 0.04 -0.04 2.40 2.45 1xhlB1 GLN 267 HG3 0.01 -0.12 -0.01 -0.04 2.39 2.23 1xhlB1 GLN 267 HE21 0.00 0.09 0.06 -0.04 6.97 7.08 1xhlB1 GLN 267 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1xhlB1 THR 268 H -0.02 0.36 -0.49 -0.55 8.28 7.58 1xhlB1 THR 268 HA -0.08 0.06 0.43 -0.75 4.39 4.05 1xhlB1 THR 268 HB -0.18 -0.08 0.11 -0.04 4.32 4.12 1xhlB1 THR 268 HG23 -0.05 0.00 0.02 -0.04 1.22 1.15 1xhlB1 HIS 269 H 0.06 0.30 -0.47 -0.55 8.41 7.76 1xhlB1 HIS 269 HA 0.00 0.12 0.86 -0.75 4.63 4.86 1xhlB1 HIS 269 HB2 0.00 0.06 0.04 -0.04 3.26 3.33 1xhlB1 HIS 269 HB3 0.00 0.01 -0.05 -0.04 3.20 3.12 1xhlB1 HIS 269 HD2 0.01 0.01 -0.04 -0.04 6.97 6.90 1xhlB1 HIS 269 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.62 1xhlB1 ASP 270 H 0.06 0.11 0.10 -0.55 8.40 8.12 1xhlB1 ASP 270 HA 0.03 0.22 0.75 -0.75 4.63 4.88 1xhlB1 ASP 270 HB2 0.02 -0.01 0.11 -0.04 2.71 2.78 1xhlB1 ASP 270 HB3 0.02 0.11 0.04 -0.04 2.70 2.83 1xhlB1 LEU 271 H 0.02 0.18 0.14 -0.55 8.37 8.17 1xhlB1 LEU 271 HA 0.02 0.12 0.32 -0.75 4.35 4.06 1xhlB1 LEU 271 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 1xhlB1 LEU 271 HB3 0.01 -0.06 0.15 -0.04 1.64 1.69 1xhlB1 LEU 271 HG 0.01 0.01 -0.28 -0.04 1.64 1.34 1xhlB1 LEU 271 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1xhlB1 LEU 271 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1xhlB1 MET 272 H 0.01 0.09 -0.09 -0.55 8.47 7.93 1xhlB1 MET 272 HA 0.01 0.10 0.36 -0.75 4.52 4.23 1xhlB1 MET 272 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 1xhlB1 MET 272 HB3 0.01 0.07 -0.06 -0.04 2.03 2.01 1xhlB1 MET 272 HG2 0.01 -0.05 0.05 -0.04 2.63 2.60 1xhlB1 MET 272 HG3 0.01 0.04 0.01 -0.04 2.56 2.58 1xhlB1 MET 272 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.97 1xhlB1 SER 273 H 0.02 0.07 -0.17 -0.55 8.46 7.83 1xhlB1 SER 273 HA 0.02 0.05 0.35 -0.75 4.49 4.15 1xhlB1 SER 273 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 1xhlB1 SER 273 HB3 0.03 -0.04 0.10 -0.04 3.93 3.97 1xhlB1 VAL 274 H 0.02 0.31 -0.42 -0.55 8.24 7.61 1xhlB1 VAL 274 HA -0.00 0.06 0.48 -0.75 4.13 3.91 1xhlB1 VAL 274 HB 0.00 0.14 0.09 -0.04 2.12 2.31 1xhlB1 VAL 274 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 1xhlB1 VAL 274 HG23 0.00 0.04 -0.10 -0.04 0.95 0.85 1xhlB1 LEU 275 H 0.01 0.40 -0.10 -0.55 8.37 8.14 1xhlB1 LEU 275 HA -0.00 0.06 0.54 -0.75 4.35 4.19 1xhlB1 LEU 275 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 1xhlB1 LEU 275 HB3 0.00 -0.07 0.16 -0.04 1.64 1.68 1xhlB1 LEU 275 HG 0.00 0.18 0.02 -0.04 1.64 1.80 1xhlB1 LEU 275 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1xhlB1 LEU 275 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1xhlB1 SER 276 H 0.01 0.30 -0.83 -0.55 8.46 7.39 1xhlB1 SER 276 HA 0.00 0.18 0.68 -0.75 4.49 4.60 1xhlB1 SER 276 HB2 0.01 0.12 0.08 -0.04 3.95 4.11 1xhlB1 SER 276 HB3 0.01 -0.06 0.04 -0.04 3.93 3.88