============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 18 0.900 14.835 14.894 11.707 -99.200 -91.000 PHE 25 1.000 15.360 21.312 20.404 -99.200 -91.000 TRP 35 1.040 22.649 10.161 21.550 -99.200 -91.000 TRP6 35 1.020 23.747 9.200 19.698 -99.200 -91.000 HIS 42 0.900 26.796 -3.562 21.995 -99.200 -91.000 TYR 43 0.840 21.265 1.895 14.626 -99.200 -91.000 HIS 56 0.900 26.331 11.189 0.105 -99.200 -91.000 TYR 71 0.840 56.277 7.286 -8.238 -99.200 -91.000 PHE 72 1.000 53.133 2.760 -8.843 -99.200 -91.000 PHE 84 1.000 40.699 8.741 9.934 -99.200 -91.000 TYR 88 0.840 34.447 11.724 0.561 -99.200 -91.000 TRP 96 1.040 49.005 -6.391 -10.170 -99.200 -91.000 TRP6 96 1.020 51.207 -6.154 -9.365 -99.200 -91.000 TYR 105 0.840 40.588 -4.382 -8.742 -99.200 -91.000 TYR 124 0.840 46.642 6.223 -17.822 -99.200 -91.000 TYR 135 0.840 33.170 2.563 -16.394 -99.200 -91.000 HIS 137 0.900 28.987 6.792 -15.171 -99.200 -91.000 TRP 145 1.040 47.155 10.310 -18.333 -99.200 -91.000 TRP6 145 1.020 44.989 11.130 -18.817 -99.200 -91.000 PHE 152 1.000 37.610 10.652 -20.460 -99.200 -91.000 PHE 161 1.000 61.342 18.522 -21.152 -99.200 -91.000 TYR 165 0.840 67.201 21.522 -19.037 -99.200 -91.000 TYR 170 0.840 74.155 17.668 -9.005 -99.200 -91.000 HIS 176 0.900 80.302 13.321 -13.769 -99.200 -91.000 PHE 198 1.000 70.326 12.381 -19.295 -99.200 -91.000 TRP 213 1.040 78.061 4.087 -22.680 -99.200 -91.000 TRP6 213 1.020 79.479 5.954 -22.445 -99.200 -91.000 PHE 219 1.000 59.592 3.659 -13.298 -99.200 -91.000 TYR 225 0.840 72.888 -7.117 -9.987 -99.200 -91.000 HIS 236 0.900 84.224 5.444 -24.070 -99.200 -91.000 PHE 242 1.000 68.109 10.703 -14.999 -99.200 -91.000 TYR 272 0.840 62.630 12.385 -11.635 -99.200 -91.000 TYR 280 0.840 68.217 6.771 6.731 -99.200 -91.000 PHE 281 1.000 68.196 3.802 -2.035 -99.200 -91.000 HIS 289 0.900 60.452 15.516 -2.977 -99.200 -91.000 PHE 300 1.000 40.265 13.179 -0.573 -99.200 -91.000 HIS 320 0.900 56.648 23.037 -11.235 -99.200 -91.000 PHE 334 1.000 85.365 16.997 -20.033 -99.200 -91.000 TYR 337 0.840 90.044 21.493 -18.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pugA1 THR 3 HA -0.02 -0.03 0.19 -0.75 4.39 3.77 2pugA1 THR 3 HB 0.06 0.04 0.07 -0.04 4.32 4.45 2pugA1 THR 3 HG23 0.26 0.01 -0.08 -0.04 1.22 1.37 2pugA1 ILE 4 H -0.02 0.27 0.13 -0.55 8.25 8.08 2pugA1 ILE 4 HA -0.53 0.13 0.39 -0.75 4.18 3.42 2pugA1 ILE 4 HB 0.00 0.06 0.13 -0.04 1.89 2.04 2pugA1 ILE 4 HG12 -0.14 -0.12 -0.02 -0.04 1.49 1.16 2pugA1 ILE 4 HG13 -0.16 0.07 0.02 -0.04 1.21 1.11 2pugA1 ILE 4 HG23 -0.04 0.01 -0.04 -0.04 0.93 0.81 2pugA1 ILE 4 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.79 2pugA1 LYS 5 H -0.07 0.21 -0.15 -0.55 8.42 7.86 2pugA1 LYS 5 HA -0.07 -0.01 0.36 -0.75 4.32 3.85 2pugA1 LYS 5 HB2 -0.04 0.05 0.09 -0.04 1.87 1.93 2pugA1 LYS 5 HB3 -0.04 0.09 -0.11 -0.04 1.79 1.69 2pugA1 LYS 5 HG2 -0.03 0.04 0.00 -0.04 1.46 1.43 2pugA1 LYS 5 HG3 -0.04 -0.08 0.07 -0.04 1.46 1.37 2pugA1 LYS 5 HD2 -0.02 0.01 0.03 -0.04 1.69 1.68 2pugA1 LYS 5 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 2pugA1 LYS 5 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.88 2pugA1 LYS 5 HE3 -0.02 0.01 0.01 -0.04 2.99 2.96 2pugA1 ASP 6 H -0.08 0.15 -0.47 -0.55 8.40 7.45 2pugA1 ASP 6 HA -0.05 0.03 0.42 -0.75 4.63 4.28 2pugA1 ASP 6 HB2 -0.06 0.17 0.02 -0.04 2.71 2.79 2pugA1 ASP 6 HB3 -0.03 -0.00 0.08 -0.04 2.70 2.70 2pugA1 VAL 7 H -0.20 0.37 -0.39 -0.55 8.24 7.47 2pugA1 VAL 7 HA -0.12 0.10 0.51 -0.75 4.13 3.87 2pugA1 VAL 7 HB -0.27 -0.02 -0.00 -0.04 2.12 1.79 2pugA1 VAL 7 HG13 -0.16 0.01 -0.15 -0.04 0.97 0.63 2pugA1 VAL 7 HG23 -0.62 0.02 0.03 -0.04 0.95 0.33 2pugA1 ALA 8 H -0.13 0.53 -0.02 -0.55 8.40 8.23 2pugA1 ALA 8 HA -0.09 -0.00 0.17 -0.75 4.34 3.66 2pugA1 ALA 8 HB3 -0.07 0.07 -0.04 -0.04 1.41 1.32 2pugA1 LYS 9 H -0.06 0.42 -0.31 -0.55 8.42 7.91 2pugA1 LYS 9 HA -0.04 0.01 0.44 -0.75 4.32 3.98 2pugA1 LYS 9 HB2 -0.04 0.15 0.13 -0.04 1.87 2.06 2pugA1 LYS 9 HB3 -0.03 0.07 -0.06 -0.04 1.79 1.72 2pugA1 LYS 9 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 2pugA1 LYS 9 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 2pugA1 LYS 9 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2pugA1 LYS 9 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.58 2pugA1 LYS 9 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2pugA1 LYS 9 HE3 -0.03 0.00 -0.10 -0.04 2.99 2.82 2pugA1 ARG 10 H -0.05 0.38 -0.16 -0.55 8.46 8.08 2pugA1 ARG 10 HA -0.02 0.02 0.43 -0.75 4.34 4.01 2pugA1 ARG 10 HB2 -0.03 0.04 0.17 -0.04 1.90 2.04 2pugA1 ARG 10 HB3 -0.04 0.07 0.16 -0.04 1.80 1.95 2pugA1 ARG 10 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.55 2pugA1 ARG 10 HG3 -0.01 -0.01 0.11 -0.04 1.67 1.71 2pugA1 ARG 10 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 2pugA1 ARG 10 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 2pugA1 ALA 11 H -0.05 0.35 -0.55 -0.55 8.40 7.60 2pugA1 ALA 11 HA -0.03 0.12 0.68 -0.75 4.34 4.36 2pugA1 ALA 11 HB3 -0.07 -0.03 -0.13 -0.04 1.41 1.15 2pugA1 ASN 12 H -0.03 0.27 -0.33 -0.55 8.53 7.89 2pugA1 ASN 12 HA -0.03 -0.02 0.41 -0.75 4.76 4.37 2pugA1 ASN 12 HB2 -0.02 -0.08 0.26 -0.04 2.88 3.00 2pugA1 ASN 12 HB3 -0.02 -0.04 0.10 -0.04 2.79 2.79 2pugA1 ASN 12 HD21 -0.01 0.05 -0.20 -0.04 7.03 6.83 2pugA1 ASN 12 HD22 -0.02 0.18 -0.12 -0.04 7.74 7.74 2pugA1 VAL 13 H -0.04 0.67 0.13 -0.55 8.24 8.45 2pugA1 VAL 13 HA -0.03 0.07 0.51 -0.75 4.13 3.92 2pugA1 VAL 13 HB -0.05 -0.18 0.11 -0.04 2.12 1.96 2pugA1 VAL 13 HG13 -0.04 0.09 -0.27 -0.04 0.97 0.70 2pugA1 VAL 13 HG23 -0.07 0.01 -0.29 -0.04 0.95 0.55 2pugA1 SER 14 H -0.03 0.11 0.15 -0.55 8.46 8.15 2pugA1 SER 14 HA -0.03 0.24 0.69 -0.75 4.49 4.64 2pugA1 SER 14 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 2pugA1 SER 14 HB3 -0.01 0.14 0.11 -0.04 3.93 4.12 2pugA1 THR 15 H -0.04 0.24 0.18 -0.55 8.28 8.11 2pugA1 THR 15 HA -0.07 0.13 0.36 -0.75 4.39 4.05 2pugA1 THR 15 HB -0.05 0.05 -0.05 -0.04 4.32 4.24 2pugA1 THR 15 HG23 -0.06 0.04 -0.10 -0.04 1.22 1.06 2pugA1 THR 16 H -0.01 0.05 -0.21 -0.55 8.28 7.57 2pugA1 THR 16 HA -0.01 0.13 0.32 -0.75 4.39 4.08 2pugA1 THR 16 HB 0.05 -0.06 0.00 -0.04 4.32 4.27 2pugA1 THR 16 HG23 0.16 0.04 -0.07 -0.04 1.22 1.31 2pugA1 THR 17 H 0.00 0.02 -0.37 -0.55 8.28 7.38 2pugA1 THR 17 HA 0.05 0.07 0.30 -0.75 4.39 4.06 2pugA1 THR 17 HB -0.04 0.14 0.17 -0.04 4.32 4.55 2pugA1 THR 17 HG23 -0.07 0.02 -0.21 -0.04 1.22 0.92 2pugA1 VAL 18 H -0.07 0.49 -0.13 -0.55 8.24 7.98 2pugA1 VAL 18 HA -0.17 0.01 0.21 -0.75 4.13 3.42 2pugA1 VAL 18 HB -0.11 0.08 0.15 -0.04 2.12 2.20 2pugA1 VAL 18 HG13 -0.19 0.00 -0.13 -0.04 0.97 0.61 2pugA1 VAL 18 HG23 -0.13 0.05 -0.12 -0.04 0.95 0.70 2pugA1 SER 19 H -0.07 0.68 -0.30 -0.55 8.46 8.22 2pugA1 SER 19 HA -0.08 -0.00 0.34 -0.75 4.49 3.99 2pugA1 SER 19 HB2 -0.08 -0.07 0.06 -0.04 3.95 3.81 2pugA1 SER 19 HB3 -0.11 0.08 0.19 -0.04 3.93 4.04 2pugA1 HIS 20 H -0.01 0.66 -0.00 -0.55 8.41 8.51 2pugA1 HIS 20 HA -0.03 -0.07 0.30 -0.75 4.63 4.07 2pugA1 HIS 20 HB2 -0.06 0.11 0.16 -0.04 3.26 3.43 2pugA1 HIS 20 HB3 -0.04 0.02 -0.07 -0.04 3.20 3.07 2pugA1 HIS 20 HD2 -0.03 -0.04 -0.21 -0.04 6.97 6.64 2pugA1 HIS 20 HE1 0.01 0.08 -0.14 -0.04 7.75 7.66 2pugA1 VAL 21 H -0.06 0.50 -0.26 -0.55 8.24 7.87 2pugA1 VAL 21 HA -0.04 0.04 0.54 -0.75 4.13 3.92 2pugA1 VAL 21 HB -0.16 -0.08 0.06 -0.04 2.12 1.90 2pugA1 VAL 21 HG13 -0.17 0.02 -0.07 -0.04 0.97 0.71 2pugA1 VAL 21 HG23 -0.62 0.02 -0.14 -0.04 0.95 0.16 2pugA1 ILE 22 H -0.18 0.53 -0.01 -0.55 8.25 8.04 2pugA1 ILE 22 HA -0.15 0.01 0.42 -0.75 4.18 3.70 2pugA1 ILE 22 HB -0.09 0.15 0.23 -0.04 1.89 2.14 2pugA1 ILE 22 HG12 -0.08 0.00 0.04 -0.04 1.49 1.41 2pugA1 ILE 22 HG13 -0.41 -0.03 0.02 -0.04 1.21 0.75 2pugA1 ILE 22 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 2pugA1 ILE 22 HD13 0.13 -0.03 -0.06 -0.04 0.88 0.88 2pugA1 ASN 23 H -0.02 0.49 -0.19 -0.55 8.53 8.25 2pugA1 ASN 23 HA 0.05 0.24 0.92 -0.75 4.76 5.21 2pugA1 ASN 23 HB2 -0.03 -0.07 -0.05 -0.04 2.88 2.69 2pugA1 ASN 23 HB3 0.00 0.01 0.09 -0.04 2.79 2.85 2pugA1 ASN 23 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 2pugA1 ASN 23 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.70 2pugA1 LYS 24 H 0.05 0.26 -0.32 -0.55 8.42 7.86 2pugA1 LYS 24 HA 0.06 -0.00 0.38 -0.75 4.32 4.01 2pugA1 LYS 24 HB2 0.07 0.13 -0.26 -0.04 1.87 1.76 2pugA1 LYS 24 HB3 0.07 -0.09 0.19 -0.04 1.79 1.91 2pugA1 LYS 24 HG2 0.09 -0.10 0.03 -0.04 1.46 1.44 2pugA1 LYS 24 HG3 0.12 0.19 -0.01 -0.04 1.46 1.73 2pugA1 LYS 24 HD2 0.09 0.06 -0.14 -0.04 1.69 1.66 2pugA1 LYS 24 HD3 0.07 -0.06 -0.03 -0.04 1.68 1.61 2pugA1 LYS 24 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 2pugA1 LYS 24 HE3 0.10 -0.08 -0.00 -0.04 2.99 2.97 2pugA1 THR 25 H 0.10 0.24 -0.16 -0.55 8.28 7.91 2pugA1 THR 25 HA 0.08 0.23 0.77 -0.75 4.39 4.73 2pugA1 THR 25 HB 0.01 0.10 -0.05 -0.04 4.32 4.34 2pugA1 THR 25 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 2pugA1 ARG 26 H 0.15 0.28 -0.14 -0.55 8.46 8.20 2pugA1 ARG 26 HA 0.07 0.08 0.37 -0.75 4.34 4.11 2pugA1 ARG 26 HB2 -0.05 -0.02 0.13 -0.04 1.90 1.92 2pugA1 ARG 26 HB3 0.01 0.06 -0.39 -0.04 1.80 1.44 2pugA1 ARG 26 HG2 -0.89 -0.09 -0.18 -0.04 1.67 0.47 2pugA1 ARG 26 HG3 -0.20 0.19 -0.42 -0.04 1.67 1.20 2pugA1 ARG 26 HD2 -0.20 -0.01 -0.03 -0.04 3.22 2.94 2pugA1 ARG 26 HD3 -0.56 0.01 -0.07 -0.04 3.22 2.56 2pugA1 PHE 27 H 0.15 0.11 0.08 -0.55 8.34 8.13 2pugA1 PHE 27 HA 0.00 0.09 0.45 -0.75 4.62 4.41 2pugA1 PHE 27 HB2 -0.01 0.04 0.08 -0.04 3.15 3.21 2pugA1 PHE 27 HB3 -0.02 -0.02 0.06 -0.04 3.06 3.03 2pugA1 PHE 27 HD2 -0.01 0.00 -0.19 -0.04 7.28 7.04 2pugA1 PHE 27 HE2 0.00 -0.04 -0.12 -0.04 7.38 7.18 2pugA1 PHE 27 HZ 0.01 -0.09 -0.08 -0.04 7.32 7.12 2pugA1 VAL 28 H -1.02 0.24 0.18 -0.55 8.24 7.10 2pugA1 VAL 28 HA -0.27 0.14 0.91 -0.75 4.13 4.16 2pugA1 VAL 28 HB -0.26 0.02 -0.00 -0.04 2.12 1.84 2pugA1 VAL 28 HG13 -0.14 0.01 -0.06 -0.04 0.97 0.75 2pugA1 VAL 28 HG23 -0.13 0.07 -0.27 -0.04 0.95 0.58 2pugA1 ALA 29 H -0.14 0.14 0.13 -0.55 8.40 7.98 2pugA1 ALA 29 HA -0.02 0.09 0.40 -0.75 4.34 4.05 2pugA1 ALA 29 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 2pugA1 GLU 30 H 0.01 0.17 0.22 -0.55 8.60 8.45 2pugA1 GLU 30 HA -0.03 0.18 0.50 -0.75 4.29 4.19 2pugA1 GLU 30 HB2 0.04 -0.00 0.24 -0.04 2.09 2.32 2pugA1 GLU 30 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 2pugA1 GLU 30 HG2 0.03 0.02 0.06 -0.04 2.34 2.42 2pugA1 GLU 30 HG3 0.04 0.05 0.08 -0.04 2.34 2.47 2pugA1 GLU 31 H 0.01 0.11 0.03 -0.55 8.60 8.20 2pugA1 GLU 31 HA 0.02 0.09 0.32 -0.75 4.29 3.96 2pugA1 GLU 31 HB2 0.01 -0.07 0.13 -0.04 2.09 2.13 2pugA1 GLU 31 HB3 0.00 0.08 -0.05 -0.04 1.99 1.98 2pugA1 GLU 31 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 2pugA1 GLU 31 HG3 0.02 0.01 0.06 -0.04 2.34 2.38 2pugA1 THR 32 H -0.03 -0.07 -0.64 -0.55 8.28 7.00 2pugA1 THR 32 HA -0.03 0.12 0.39 -0.75 4.39 4.11 2pugA1 THR 32 HB -0.08 0.15 0.05 -0.04 4.32 4.40 2pugA1 THR 32 HG23 -0.06 0.02 -0.07 -0.04 1.22 1.06 2pugA1 ARG 33 H -0.07 0.77 -0.02 -0.55 8.46 8.59 2pugA1 ARG 33 HA -0.13 -0.04 0.33 -0.75 4.34 3.75 2pugA1 ARG 33 HB2 -0.06 0.21 0.20 -0.04 1.90 2.20 2pugA1 ARG 33 HB3 0.07 -0.01 0.12 -0.04 1.80 1.94 2pugA1 ARG 33 HG2 0.20 -0.01 -0.00 -0.04 1.67 1.81 2pugA1 ARG 33 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 2pugA1 ARG 33 HD2 0.12 -0.04 0.00 -0.04 3.22 3.26 2pugA1 ARG 33 HD3 0.11 0.04 0.02 -0.04 3.22 3.35 2pugA1 ASN 34 H 0.05 0.75 -0.21 -0.55 8.53 8.57 2pugA1 ASN 34 HA 0.23 0.01 0.35 -0.75 4.76 4.60 2pugA1 ASN 34 HB2 0.04 0.13 0.12 -0.04 2.88 3.14 2pugA1 ASN 34 HB3 0.07 -0.03 -0.03 -0.04 2.79 2.76 2pugA1 ASN 34 HD21 0.04 -0.05 -0.13 -0.04 7.03 6.85 2pugA1 ASN 34 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.65 2pugA1 ALA 35 H 0.02 0.54 -0.01 -0.55 8.40 8.40 2pugA1 ALA 35 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 2pugA1 ALA 35 HB3 -0.02 0.05 0.16 -0.04 1.41 1.56 2pugA1 VAL 36 H -0.09 0.57 -0.30 -0.55 8.24 7.87 2pugA1 VAL 36 HA -0.14 -0.02 0.32 -0.75 4.13 3.54 2pugA1 VAL 36 HB -0.34 0.20 0.12 -0.04 2.12 2.05 2pugA1 VAL 36 HG13 -0.57 -0.01 -0.19 -0.04 0.97 0.15 2pugA1 VAL 36 HG23 -0.17 -0.01 -0.12 -0.04 0.95 0.61 2pugA1 TRP 37 H -0.08 0.61 0.02 -0.55 7.97 7.96 2pugA1 TRP 37 HA 0.01 -0.01 0.40 -0.75 4.62 4.27 2pugA1 TRP 37 HB2 -0.01 0.12 0.22 -0.04 3.23 3.52 2pugA1 TRP 37 HB3 -0.01 -0.06 0.01 -0.04 3.23 3.13 2pugA1 TRP 37 HD1 -0.02 -0.04 -0.13 -0.04 7.22 6.99 2pugA1 TRP 37 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.10 2pugA1 TRP 37 HE3 0.02 -0.04 0.04 -0.04 7.59 7.56 2pugA1 TRP 37 HZ2 0.00 0.12 -0.01 -0.04 7.44 7.51 2pugA1 TRP 37 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.12 2pugA1 TRP 37 HH2 0.01 0.06 0.03 -0.04 7.19 7.25 2pugA1 ALA 38 H 0.16 0.77 -0.15 -0.55 8.40 8.63 2pugA1 ALA 38 HA 0.10 -0.04 0.33 -0.75 4.34 3.97 2pugA1 ALA 38 HB3 0.05 0.04 0.09 -0.04 1.41 1.56 2pugA1 ALA 39 H 0.01 0.74 0.02 -0.55 8.40 8.63 2pugA1 ALA 39 HA 0.01 -0.04 0.39 -0.75 4.34 3.94 2pugA1 ALA 39 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 2pugA1 ILE 40 H 0.02 0.86 -0.14 -0.55 8.25 8.44 2pugA1 ILE 40 HA 0.06 -0.11 0.25 -0.75 4.18 3.62 2pugA1 ILE 40 HB 0.30 0.21 0.24 -0.04 1.89 2.60 2pugA1 ILE 40 HG12 -0.12 -0.10 0.03 -0.04 1.49 1.26 2pugA1 ILE 40 HG13 -0.36 -0.04 -0.27 -0.04 1.21 0.50 2pugA1 ILE 40 HG23 0.41 -0.03 -0.18 -0.04 0.93 1.08 2pugA1 ILE 40 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 2pugA1 LYS 41 H 0.13 0.60 -0.33 -0.55 8.42 8.26 2pugA1 LYS 41 HA 0.02 0.06 0.78 -0.75 4.32 4.43 2pugA1 LYS 41 HB2 0.06 0.10 0.18 -0.04 1.87 2.17 2pugA1 LYS 41 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.69 2pugA1 LYS 41 HG2 0.09 -0.01 -0.01 -0.04 1.46 1.48 2pugA1 LYS 41 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 2pugA1 LYS 41 HD2 0.15 -0.06 -0.75 -0.04 1.69 0.99 2pugA1 LYS 41 HD3 0.34 0.00 -0.10 -0.04 1.68 1.88 2pugA1 LYS 41 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.94 2pugA1 LYS 41 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2pugA1 GLU 42 H 0.03 0.52 0.16 -0.55 8.60 8.77 2pugA1 GLU 42 HA 0.03 0.00 0.41 -0.75 4.29 3.98 2pugA1 GLU 42 HB2 0.03 -0.00 0.11 -0.04 2.09 2.19 2pugA1 GLU 42 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 2pugA1 GLU 42 HG2 0.02 -0.08 0.09 -0.04 2.34 2.34 2pugA1 GLU 42 HG3 0.03 0.46 0.17 -0.04 2.34 2.96 2pugA1 LEU 43 H 0.05 0.61 -0.05 -0.55 8.37 8.43 2pugA1 LEU 43 HA 0.08 -0.02 0.32 -0.75 4.35 3.98 2pugA1 LEU 43 HB2 0.04 0.13 -0.12 -0.04 1.64 1.65 2pugA1 LEU 43 HB3 0.06 -0.05 -0.11 -0.04 1.64 1.50 2pugA1 LEU 43 HG -0.02 -0.03 -0.11 -0.04 1.64 1.45 2pugA1 LEU 43 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2pugA1 LEU 43 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2pugA1 HIS 44 H 0.07 0.23 -1.20 -0.55 8.41 6.96 2pugA1 HIS 44 HA 0.08 0.05 0.38 -0.75 4.63 4.39 2pugA1 HIS 44 HB2 0.05 0.07 -0.51 -0.04 3.26 2.83 2pugA1 HIS 44 HB3 0.05 -0.11 0.32 -0.04 3.20 3.42 2pugA1 HIS 44 HD2 0.03 -0.04 0.01 -0.04 6.97 6.93 2pugA1 HIS 44 HE1 0.02 -0.08 0.02 -0.04 7.75 7.67 2pugA1 TYR 45 H 0.21 0.68 0.18 -0.55 8.29 8.81 2pugA1 TYR 45 HA 0.06 0.15 0.83 -0.75 4.56 4.84 2pugA1 TYR 45 HB2 0.03 -0.03 -0.10 -0.04 3.06 2.93 2pugA1 TYR 45 HB3 0.05 0.04 0.10 -0.04 2.98 3.12 2pugA1 TYR 45 HD2 0.01 0.06 -0.11 -0.04 7.15 7.07 2pugA1 TYR 45 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.65 2pugA1 SER 46 H -0.19 0.21 0.04 -0.55 8.46 7.96 2pugA1 SER 46 HA -0.29 0.22 0.85 -0.75 4.49 4.50 2pugA1 SER 46 HB2 -0.05 0.06 -0.13 -0.04 3.95 3.80 2pugA1 SER 46 HB3 -0.08 -0.05 0.11 -0.04 3.93 3.87 2pugA1 PRO 47 HA -0.36 -0.06 0.44 -0.51 4.44 3.95 2pugA1 PRO 47 HB2 -0.10 0.04 -0.08 -0.04 2.28 2.10 2pugA1 PRO 47 HB3 -0.05 0.00 0.03 -0.04 2.02 1.96 2pugA1 PRO 47 HG2 -0.14 0.07 0.08 -0.04 2.03 1.99 2pugA1 PRO 47 HG3 -0.10 0.08 0.02 -0.04 2.03 1.98 2pugA1 PRO 47 HD2 -0.41 0.29 0.10 -0.04 3.68 3.63 2pugA1 PRO 47 HD3 -1.52 0.09 -0.22 -0.04 3.65 1.96 2pugA1 SER 48 H 0.00 0.06 0.21 -0.55 8.46 8.19 2pugA1 SER 48 HA -0.04 0.15 0.66 -0.75 4.49 4.51 2pugA1 SER 48 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2pugA1 SER 48 HB3 0.02 0.11 0.19 -0.04 3.93 4.21 2pugA1 ALA 49 H -0.03 0.25 0.24 -0.55 8.40 8.32 2pugA1 ALA 49 HA -0.03 0.12 0.42 -0.75 4.34 4.10 2pugA1 ALA 49 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 2pugA1 VAL 50 H -0.01 0.09 -0.03 -0.55 8.24 7.73 2pugA1 VAL 50 HA -0.01 0.17 0.44 -0.75 4.13 3.98 2pugA1 VAL 50 HB -0.00 0.11 0.07 -0.04 2.12 2.26 2pugA1 VAL 50 HG13 -0.00 -0.01 0.07 -0.04 0.97 0.99 2pugA1 VAL 50 HG23 -0.00 -0.00 -0.17 -0.04 0.95 0.74 2pugA1 ALA 51 H -0.01 0.05 -0.36 -0.55 8.40 7.53 2pugA1 ALA 51 HA -0.01 0.09 0.40 -0.75 4.34 4.06 2pugA1 ALA 51 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2pugA1 ARG 52 H -0.02 0.42 -0.05 -0.55 8.46 8.25 2pugA1 ARG 52 HA -0.05 -0.03 0.36 -0.75 4.34 3.86 2pugA1 ARG 52 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.88 2pugA1 ARG 52 HB3 -0.04 0.12 0.22 -0.04 1.80 2.05 2pugA1 ARG 52 HG2 -0.09 0.11 -0.15 -0.04 1.67 1.49 2pugA1 ARG 52 HG3 -0.08 -0.09 -0.05 -0.04 1.67 1.41 2pugA1 ARG 52 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.06 2pugA1 ARG 52 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.16 2pugA1 SER 53 H -0.06 0.87 -0.03 -0.55 8.46 8.69 2pugA1 SER 53 HA -0.17 0.09 0.34 -0.75 4.49 4.00 2pugA1 SER 53 HB2 -0.03 0.01 0.08 -0.04 3.95 3.97 2pugA1 SER 53 HB3 -0.04 -0.05 -0.12 -0.04 3.93 3.68 2pugA1 LEU 54 H -0.04 0.42 -0.50 -0.55 8.37 7.70 2pugA1 LEU 54 HA -0.02 -0.00 0.40 -0.75 4.35 3.98 2pugA1 LEU 54 HB2 -0.01 0.09 0.20 -0.04 1.64 1.88 2pugA1 LEU 54 HB3 -0.02 0.11 0.21 -0.04 1.64 1.90 2pugA1 LEU 54 HG -0.01 -0.01 -0.05 -0.04 1.64 1.52 2pugA1 LEU 54 HD13 -0.00 -0.00 0.08 -0.04 0.93 0.96 2pugA1 LEU 54 HD23 -0.00 -0.04 0.01 -0.04 0.89 0.81 2pugA1 LYS 55 H -0.05 0.39 -0.07 -0.55 8.42 8.14 2pugA1 LYS 55 HA -0.03 0.07 0.64 -0.75 4.32 4.25 2pugA1 LYS 55 HB2 -0.04 0.01 0.16 -0.04 1.87 1.96 2pugA1 LYS 55 HB3 -0.04 0.00 0.00 -0.04 1.79 1.71 2pugA1 LYS 55 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 2pugA1 LYS 55 HG3 -0.03 -0.09 -0.00 -0.04 1.46 1.30 2pugA1 LYS 55 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2pugA1 LYS 55 HD3 -0.02 0.09 0.02 -0.04 1.68 1.72 2pugA1 LYS 55 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2pugA1 LYS 55 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2pugA1 VAL 56 H -0.11 0.52 0.14 -0.55 8.24 8.24 2pugA1 VAL 56 HA -0.07 0.00 0.38 -0.75 4.13 3.69 2pugA1 VAL 56 HB -0.22 -0.02 0.04 -0.04 2.12 1.87 2pugA1 VAL 56 HG13 -0.11 0.01 0.04 -0.04 0.97 0.87 2pugA1 VAL 56 HG23 -0.62 0.01 -0.21 -0.04 0.95 0.08 2pugA1 ASN 57 H -0.11 0.40 -0.39 -0.55 8.53 7.88 2pugA1 ASN 57 HA -0.03 0.09 0.30 -0.75 4.76 4.36 2pugA1 ASN 57 HB2 -0.00 0.04 -0.42 -0.04 2.88 2.46 2pugA1 ASN 57 HB3 0.04 0.03 0.36 -0.04 2.79 3.18 2pugA1 ASN 57 HD21 0.04 -0.06 0.03 -0.04 7.03 7.01 2pugA1 ASN 57 HD22 0.05 0.01 0.13 -0.04 7.74 7.90 2pugA1 HIS 58 H -0.14 0.25 0.01 -0.55 8.41 7.98 2pugA1 HIS 58 HA 0.02 0.05 0.45 -0.75 4.63 4.40 2pugA1 HIS 58 HB2 0.02 -0.13 0.16 -0.04 3.26 3.27 2pugA1 HIS 58 HB3 0.02 0.42 0.13 -0.04 3.20 3.72 2pugA1 HIS 58 HD2 0.00 0.19 -0.18 -0.04 6.97 6.94 2pugA1 HIS 58 HE1 -0.05 -0.02 -0.08 -0.04 7.75 7.56 2pugA1 THR 59 H 0.11 0.27 0.21 -0.55 8.28 8.32 2pugA1 THR 59 HA 0.02 0.11 0.67 -0.75 4.39 4.44 2pugA1 THR 59 HB 0.04 -0.08 0.04 -0.04 4.32 4.28 2pugA1 THR 59 HG23 0.03 0.08 0.06 -0.04 1.22 1.35 2pugA1 LYS 60 H 0.11 0.08 -0.04 -0.55 8.42 8.01 2pugA1 LYS 60 HA -0.34 0.02 0.29 -0.75 4.32 3.54 2pugA1 LYS 60 HB2 0.01 0.00 -0.43 -0.04 1.87 1.41 2pugA1 LYS 60 HB3 -0.15 0.08 0.28 -0.04 1.79 1.95 2pugA1 LYS 60 HG2 -0.24 0.01 -0.01 -0.04 1.46 1.18 2pugA1 LYS 60 HG3 -0.80 0.05 0.00 -0.04 1.46 0.66 2pugA1 LYS 60 HD2 -0.69 -0.04 0.00 -0.04 1.69 0.92 2pugA1 LYS 60 HD3 -0.26 -0.00 -0.06 -0.04 1.68 1.32 2pugA1 LYS 60 HE2 -0.21 -0.01 -0.02 -0.04 2.99 2.71 2pugA1 LYS 60 HE3 -0.23 -0.00 -0.03 -0.04 2.99 2.68 2pugA1 SER 61 H 0.12 0.09 -0.03 -0.55 8.46 8.10 2pugA1 SER 61 HA 0.16 -0.10 0.83 -0.75 4.49 4.63 2pugA1 SER 61 HB2 0.07 0.02 0.02 -0.04 3.95 4.02 2pugA1 SER 61 HB3 0.05 0.16 -0.17 -0.04 3.93 3.92 2pugA1 ILE 62 H 0.16 0.74 0.30 -0.55 8.25 8.89 2pugA1 ILE 62 HA 0.06 0.19 1.13 -0.75 4.18 4.81 2pugA1 ILE 62 HB -0.00 0.05 -0.04 -0.04 1.89 1.86 2pugA1 ILE 62 HG12 0.16 -0.02 -0.19 -0.04 1.49 1.40 2pugA1 ILE 62 HG13 0.08 -0.07 -0.22 -0.04 1.21 0.96 2pugA1 ILE 62 HG23 0.08 0.01 -0.23 -0.04 0.93 0.75 2pugA1 ILE 62 HD13 0.00 0.01 -0.35 -0.04 0.88 0.50 2pugA1 GLY 63 H -0.00 0.60 0.31 -0.55 8.43 8.79 2pugA1 GLY 63 HA2 -0.02 0.19 0.97 -0.51 4.01 4.64 2pugA1 GLY 63 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 2pugA1 LEU 64 H -0.09 0.84 0.36 -0.55 8.37 8.94 2pugA1 LEU 64 HA -0.10 0.20 1.01 -0.75 4.35 4.71 2pugA1 LEU 64 HB2 -0.07 0.04 -0.05 -0.04 1.64 1.51 2pugA1 LEU 64 HB3 -0.12 -0.06 0.23 -0.04 1.64 1.65 2pugA1 LEU 64 HG -0.17 -0.13 -0.17 -0.04 1.64 1.12 2pugA1 LEU 64 HD13 -0.13 0.03 -0.18 -0.04 0.93 0.61 2pugA1 LEU 64 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 2pugA1 LEU 65 H -0.14 0.74 0.19 -0.55 8.37 8.62 2pugA1 LEU 65 HA -0.26 0.17 0.72 -0.75 4.35 4.23 2pugA1 LEU 65 HB2 -0.13 0.08 0.01 -0.04 1.64 1.57 2pugA1 LEU 65 HB3 -0.13 -0.09 0.25 -0.04 1.64 1.64 2pugA1 LEU 65 HG -0.13 -0.11 -0.11 -0.04 1.64 1.25 2pugA1 LEU 65 HD13 -0.13 0.04 -0.08 -0.04 0.93 0.72 2pugA1 LEU 65 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 2pugA1 ALA 66 H -0.30 0.65 0.23 -0.55 8.40 8.43 2pugA1 ALA 66 HA -0.31 0.12 0.82 -0.75 4.34 4.22 2pugA1 ALA 66 HB3 -0.37 -0.02 -0.05 -0.04 1.41 0.92 2pugA1 THR 67 H -0.62 0.18 0.29 -0.55 8.28 7.58 2pugA1 THR 67 HA -0.37 -0.04 0.68 -0.75 4.39 3.90 2pugA1 THR 67 HB -0.77 -0.05 0.20 -0.04 4.32 3.66 2pugA1 THR 67 HG23 -0.20 -0.02 -0.15 -0.04 1.22 0.81 2pugA1 SER 68 H -0.91 0.28 0.19 -0.55 8.46 7.47 2pugA1 SER 68 HA -1.01 0.15 0.50 -0.75 4.49 3.38 2pugA1 SER 68 HB2 -2.05 0.15 0.15 -0.04 3.95 2.16 2pugA1 SER 68 HB3 -0.62 -0.03 -0.22 -0.04 3.93 3.03 2pugA1 SER 69 H -0.21 0.16 0.13 -0.55 8.46 8.00 2pugA1 SER 69 HA -0.09 0.25 1.04 -0.75 4.49 4.93 2pugA1 SER 69 HB2 -0.05 0.08 0.03 -0.04 3.95 3.98 2pugA1 SER 69 HB3 -0.14 0.03 -0.11 -0.04 3.93 3.67 2pugA1 GLU 70 H 0.04 -0.03 0.06 -0.55 8.60 8.12 2pugA1 GLU 70 HA 0.07 0.19 0.46 -0.75 4.29 4.26 2pugA1 GLU 70 HB2 0.17 0.01 0.13 -0.04 2.09 2.36 2pugA1 GLU 70 HB3 0.16 -0.08 0.07 -0.04 1.99 2.09 2pugA1 GLU 70 HG2 0.08 0.07 0.04 -0.04 2.34 2.49 2pugA1 GLU 70 HG3 0.11 0.05 0.01 -0.04 2.34 2.47 2pugA1 ALA 71 H 0.14 0.02 -0.10 -0.55 8.40 7.91 2pugA1 ALA 71 HA 0.07 0.05 0.37 -0.75 4.34 4.08 2pugA1 ALA 71 HB3 0.07 0.00 0.05 -0.04 1.41 1.49 2pugA1 ALA 72 H 0.05 0.15 0.20 -0.55 8.40 8.25 2pugA1 ALA 72 HA 0.04 0.20 0.39 -0.75 4.34 4.22 2pugA1 ALA 72 HB3 0.06 -0.01 0.11 -0.04 1.41 1.53 2pugA1 TYR 73 H 0.02 0.03 -0.14 -0.55 8.29 7.66 2pugA1 TYR 73 HA -0.13 0.07 0.41 -0.75 4.56 4.16 2pugA1 TYR 73 HB2 -0.27 -0.04 0.14 -0.04 3.06 2.85 2pugA1 TYR 73 HB3 -0.61 -0.08 0.10 -0.04 2.98 2.35 2pugA1 TYR 73 HD2 -0.68 -0.03 0.02 -0.04 7.15 6.42 2pugA1 TYR 73 HE2 -0.14 0.02 -0.01 -0.04 6.85 6.68 2pugA1 PHE 74 H -0.28 0.02 -0.21 -0.55 8.34 7.31 2pugA1 PHE 74 HA -0.31 -0.00 0.31 -0.75 4.62 3.86 2pugA1 PHE 74 HB2 -0.09 0.07 -0.02 -0.04 3.15 3.07 2pugA1 PHE 74 HB3 -0.15 0.11 0.03 -0.04 3.06 3.01 2pugA1 PHE 74 HD2 -0.18 -0.03 -0.02 -0.04 7.28 7.02 2pugA1 PHE 74 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.30 2pugA1 PHE 74 HZ -0.07 0.00 -0.01 -0.04 7.32 7.21 2pugA1 ALA 75 H 0.07 0.70 -0.18 -0.55 8.40 8.44 2pugA1 ALA 75 HA -0.00 0.01 0.40 -0.75 4.34 3.99 2pugA1 ALA 75 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 2pugA1 GLU 76 H -0.04 0.55 -0.18 -0.55 8.60 8.39 2pugA1 GLU 76 HA -0.03 0.05 0.43 -0.75 4.29 3.98 2pugA1 GLU 76 HB2 -0.08 0.07 0.19 -0.04 2.09 2.23 2pugA1 GLU 76 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.95 2pugA1 GLU 76 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.36 2pugA1 GLU 76 HG3 -0.01 0.45 0.15 -0.04 2.34 2.89 2pugA1 ILE 77 H -0.15 0.41 -0.02 -0.55 8.25 7.94 2pugA1 ILE 77 HA -0.10 -0.00 0.31 -0.75 4.18 3.63 2pugA1 ILE 77 HB -0.15 0.12 0.22 -0.04 1.89 2.05 2pugA1 ILE 77 HG12 -0.18 0.04 0.03 -0.04 1.49 1.35 2pugA1 ILE 77 HG13 -0.26 -0.07 0.07 -0.04 1.21 0.91 2pugA1 ILE 77 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.61 2pugA1 ILE 77 HD13 -0.64 -0.01 -0.08 -0.04 0.88 0.11 2pugA1 ILE 78 H -0.07 0.70 -0.04 -0.55 8.25 8.28 2pugA1 ILE 78 HA -0.08 -0.04 0.33 -0.75 4.18 3.64 2pugA1 ILE 78 HB -0.05 0.16 0.18 -0.04 1.89 2.13 2pugA1 ILE 78 HG12 -0.11 -0.04 -0.00 -0.04 1.49 1.29 2pugA1 ILE 78 HG13 -0.09 0.04 0.04 -0.04 1.21 1.15 2pugA1 ILE 78 HG23 -0.06 0.00 -0.19 -0.04 0.93 0.64 2pugA1 ILE 78 HD13 -0.12 -0.01 -0.07 -0.04 0.88 0.64 2pugA1 GLU 79 H -0.05 0.70 -0.02 -0.55 8.60 8.69 2pugA1 GLU 79 HA -0.05 -0.02 0.33 -0.75 4.29 3.80 2pugA1 GLU 79 HB2 -0.03 0.16 0.19 -0.04 2.09 2.37 2pugA1 GLU 79 HB3 -0.04 0.02 0.05 -0.04 1.99 1.97 2pugA1 GLU 79 HG2 -0.05 -0.02 0.09 -0.04 2.34 2.33 2pugA1 GLU 79 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.30 2pugA1 ALA 80 H -0.06 0.47 -0.46 -0.55 8.40 7.80 2pugA1 ALA 80 HA -0.05 -0.00 0.41 -0.75 4.34 3.94 2pugA1 ALA 80 HB3 -0.05 0.02 0.16 -0.04 1.41 1.50 2pugA1 VAL 81 H -0.07 0.51 0.10 -0.55 8.24 8.23 2pugA1 VAL 81 HA -0.11 -0.01 0.33 -0.75 4.13 3.58 2pugA1 VAL 81 HB -0.07 0.12 0.21 -0.04 2.12 2.35 2pugA1 VAL 81 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 2pugA1 VAL 81 HG23 -0.05 0.02 0.01 -0.04 0.95 0.89 2pugA1 GLU 82 H -0.07 0.59 -0.05 -0.55 8.60 8.51 2pugA1 GLU 82 HA -0.06 -0.02 0.28 -0.75 4.29 3.74 2pugA1 GLU 82 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.02 2pugA1 GLU 82 HB3 -0.05 0.02 0.03 -0.04 1.99 1.94 2pugA1 GLU 82 HG2 -0.06 -0.07 0.00 -0.04 2.34 2.17 2pugA1 GLU 82 HG3 -0.06 0.16 -0.09 -0.04 2.34 2.30 2pugA1 LYS 83 H -0.08 0.50 -0.35 -0.55 8.42 7.93 2pugA1 LYS 83 HA -0.03 -0.02 0.33 -0.75 4.32 3.84 2pugA1 LYS 83 HB2 -0.07 0.21 0.26 -0.04 1.87 2.23 2pugA1 LYS 83 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.63 2pugA1 LYS 83 HG2 -0.05 -0.05 0.06 -0.04 1.46 1.38 2pugA1 LYS 83 HG3 -0.05 0.15 0.08 -0.04 1.46 1.60 2pugA1 LYS 83 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2pugA1 LYS 83 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 2pugA1 LYS 83 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.90 2pugA1 LYS 83 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.83 2pugA1 ASN 84 H -0.21 0.49 -0.09 -0.55 8.53 8.17 2pugA1 ASN 84 HA -0.20 0.00 0.42 -0.75 4.76 4.22 2pugA1 ASN 84 HB2 -0.52 0.13 0.14 -0.04 2.88 2.59 2pugA1 ASN 84 HB3 -0.99 -0.02 -0.07 -0.04 2.79 1.67 2pugA1 ASN 84 HD21 -0.06 -0.12 -0.01 -0.04 7.03 6.80 2pugA1 ASN 84 HD22 -0.13 0.42 0.04 -0.04 7.74 8.03 2pugA1 CYS 85 H -0.44 0.53 -0.13 -0.55 8.50 7.92 2pugA1 CYS 85 HA -0.26 -0.02 0.28 -0.75 4.58 3.83 2pugA1 CYS 85 HB2 -0.03 0.14 0.09 -0.04 2.97 3.12 2pugA1 CYS 85 HB3 0.11 0.17 -0.29 -0.04 2.97 2.91 2pugA1 PHE 86 H 0.09 0.52 -0.15 -0.55 8.34 8.25 2pugA1 PHE 86 HA 0.01 0.12 0.35 -0.75 4.62 4.34 2pugA1 PHE 86 HB2 -0.03 -0.04 0.10 -0.04 3.15 3.13 2pugA1 PHE 86 HB3 -0.05 0.12 0.12 -0.04 3.06 3.21 2pugA1 PHE 86 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.16 2pugA1 PHE 86 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 2pugA1 PHE 86 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2pugA1 GLN 87 H 0.05 0.42 -0.14 -0.55 8.47 8.26 2pugA1 GLN 87 HA -0.17 0.09 0.64 -0.75 4.36 4.16 2pugA1 GLN 87 HB2 0.01 -0.05 0.14 -0.04 2.15 2.21 2pugA1 GLN 87 HB3 0.10 -0.04 0.11 -0.04 2.02 2.15 2pugA1 GLN 87 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.29 2pugA1 GLN 87 HG3 -0.05 0.27 0.15 -0.04 2.39 2.72 2pugA1 GLN 87 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2pugA1 GLN 87 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2pugA1 LYS 88 H 0.01 0.42 -0.41 -0.55 8.42 7.88 2pugA1 LYS 88 HA 0.06 0.14 0.82 -0.75 4.32 4.59 2pugA1 LYS 88 HB2 0.41 -0.02 0.08 -0.04 1.87 2.30 2pugA1 LYS 88 HB3 0.23 -0.04 0.14 -0.04 1.79 2.08 2pugA1 LYS 88 HG2 0.07 0.05 -0.11 -0.04 1.46 1.42 2pugA1 LYS 88 HG3 0.44 -0.08 -0.06 -0.04 1.46 1.72 2pugA1 LYS 88 HD2 0.07 0.09 -0.14 -0.04 1.69 1.67 2pugA1 LYS 88 HD3 0.10 -0.08 -0.08 -0.04 1.68 1.58 2pugA1 LYS 88 HE2 0.12 -0.05 -0.03 -0.04 2.99 2.98 2pugA1 LYS 88 HE3 0.14 0.03 0.02 -0.04 2.99 3.14 2pugA1 GLY 89 H -0.12 0.32 -0.42 -0.55 8.43 7.67 2pugA1 GLY 89 HA2 -0.15 0.02 0.31 -0.51 4.01 3.68 2pugA1 GLY 89 HA3 -0.08 -0.01 0.30 -0.51 4.01 3.72 2pugA1 TYR 90 H 0.36 0.35 -0.29 -0.55 8.29 8.15 2pugA1 TYR 90 HA 0.05 0.36 0.73 -0.75 4.56 4.94 2pugA1 TYR 90 HB2 0.23 -0.07 -0.03 -0.04 3.06 3.16 2pugA1 TYR 90 HB3 0.13 -0.12 -0.15 -0.04 2.98 2.79 2pugA1 TYR 90 HD2 0.09 0.04 -0.27 -0.04 7.15 6.97 2pugA1 TYR 90 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.75 2pugA1 THR 91 H 0.13 0.37 0.37 -0.55 8.28 8.60 2pugA1 THR 91 HA 0.09 0.11 0.75 -0.75 4.39 4.59 2pugA1 THR 91 HB 0.05 0.23 0.22 -0.04 4.32 4.78 2pugA1 THR 91 HG23 0.05 -0.04 -0.22 -0.04 1.22 0.97 2pugA1 LEU 92 H 0.06 0.16 0.12 -0.55 8.37 8.17 2pugA1 LEU 92 HA 0.05 0.33 0.98 -0.75 4.35 4.96 2pugA1 LEU 92 HB2 0.03 0.03 -0.02 -0.04 1.64 1.63 2pugA1 LEU 92 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 2pugA1 LEU 92 HG -0.01 -0.05 -0.16 -0.04 1.64 1.38 2pugA1 LEU 92 HD13 -0.04 -0.04 -0.22 -0.04 0.93 0.60 2pugA1 LEU 92 HD23 -0.00 0.02 -0.15 -0.04 0.89 0.72 2pugA1 ILE 93 H 0.01 0.79 0.35 -0.55 8.25 8.85 2pugA1 ILE 93 HA 0.00 0.14 0.87 -0.75 4.18 4.44 2pugA1 ILE 93 HB 0.01 -0.01 0.09 -0.04 1.89 1.93 2pugA1 ILE 93 HG12 0.03 0.02 -0.10 -0.04 1.49 1.39 2pugA1 ILE 93 HG13 0.03 0.03 -0.25 -0.04 1.21 0.98 2pugA1 ILE 93 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2pugA1 ILE 93 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 2pugA1 LEU 94 H -0.03 0.22 0.12 -0.55 8.37 8.13 2pugA1 LEU 94 HA -0.12 0.14 0.94 -0.75 4.35 4.55 2pugA1 LEU 94 HB2 -0.07 0.01 -0.05 -0.04 1.64 1.50 2pugA1 LEU 94 HB3 -0.05 0.04 0.11 -0.04 1.64 1.69 2pugA1 LEU 94 HG -0.11 -0.04 -0.30 -0.04 1.64 1.16 2pugA1 LEU 94 HD13 -0.17 -0.02 -0.09 -0.04 0.93 0.62 2pugA1 LEU 94 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.72 2pugA1 GLY 95 H -0.28 0.61 0.34 -0.55 8.43 8.56 2pugA1 GLY 95 HA2 -0.56 0.14 0.87 -0.51 4.01 3.95 2pugA1 GLY 95 HA3 -1.06 0.05 0.25 -0.51 4.01 2.74 2pugA1 ASN 96 H -0.24 0.22 0.10 -0.55 8.53 8.06 2pugA1 ASN 96 HA -0.39 0.37 0.82 -0.75 4.76 4.81 2pugA1 ASN 96 HB2 -0.06 0.04 0.09 -0.04 2.88 2.91 2pugA1 ASN 96 HB3 -0.85 0.11 -0.15 -0.04 2.79 1.86 2pugA1 ASN 96 HD21 -0.10 -0.01 -0.10 -0.04 7.03 6.78 2pugA1 ASN 96 HD22 0.05 0.09 -0.02 -0.04 7.74 7.82 2pugA1 ALA 97 H -0.23 0.56 0.31 -0.55 8.40 8.49 2pugA1 ALA 97 HA 0.24 0.22 0.74 -0.75 4.34 4.79 2pugA1 ALA 97 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 2pugA1 TRP 98 H -0.45 0.37 0.13 -0.55 7.97 7.48 2pugA1 TRP 98 HA -0.01 0.07 0.39 -0.75 4.62 4.32 2pugA1 TRP 98 HB2 0.02 0.11 -0.26 -0.04 3.23 3.07 2pugA1 TRP 98 HB3 0.02 -0.01 0.19 -0.04 3.23 3.38 2pugA1 TRP 98 HD1 0.04 0.13 -0.25 -0.04 7.22 7.10 2pugA1 TRP 98 HE1 0.02 0.02 0.00 -0.04 10.20 10.20 2pugA1 TRP 98 HE3 0.03 0.01 0.04 -0.04 7.59 7.63 2pugA1 TRP 98 HZ2 0.01 -0.00 0.06 -0.04 7.44 7.47 2pugA1 TRP 98 HZ3 0.05 -0.03 0.02 -0.04 7.13 7.13 2pugA1 TRP 98 HH2 0.04 -0.06 0.05 -0.04 7.19 7.17 2pugA1 ASN 99 H -0.03 0.01 -0.23 -0.55 8.53 7.75 2pugA1 ASN 99 HA -0.00 0.04 0.30 -0.75 4.76 4.34 2pugA1 ASN 99 HB2 0.12 0.06 -0.44 -0.04 2.88 2.57 2pugA1 ASN 99 HB3 0.08 0.00 0.32 -0.04 2.79 3.15 2pugA1 ASN 99 HD21 0.08 -0.11 0.05 -0.04 7.03 7.02 2pugA1 ASN 99 HD22 0.11 0.02 -0.04 -0.04 7.74 7.78 2pugA1 ASN 100 H 0.09 0.33 -0.22 -0.55 8.53 8.17 2pugA1 ASN 100 HA 0.07 0.18 1.06 -0.75 4.76 5.31 2pugA1 ASN 100 HB2 0.12 0.16 -0.04 -0.04 2.88 3.08 2pugA1 ASN 100 HB3 0.13 0.09 0.20 -0.04 2.79 3.16 2pugA1 ASN 100 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 2pugA1 ASN 100 HD22 0.05 0.12 0.04 -0.04 7.74 7.91 2pugA1 LEU 101 H 0.04 0.26 0.10 -0.55 8.37 8.22 2pugA1 LEU 101 HA 0.03 0.06 0.31 -0.75 4.35 4.01 2pugA1 LEU 101 HB2 0.04 0.05 0.17 -0.04 1.64 1.85 2pugA1 LEU 101 HB3 0.04 0.03 0.07 -0.04 1.64 1.73 2pugA1 LEU 101 HG 0.04 0.07 -0.06 -0.04 1.64 1.65 2pugA1 LEU 101 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 2pugA1 LEU 101 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 2pugA1 GLU 102 H 0.04 0.13 -0.10 -0.55 8.60 8.12 2pugA1 GLU 102 HA 0.03 0.10 0.41 -0.75 4.29 4.08 2pugA1 GLU 102 HB2 0.02 -0.04 0.08 -0.04 2.09 2.12 2pugA1 GLU 102 HB3 0.01 0.08 0.02 -0.04 1.99 2.07 2pugA1 GLU 102 HG2 0.03 -0.08 0.08 -0.04 2.34 2.33 2pugA1 GLU 102 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 2pugA1 LYS 103 H 0.05 0.06 -0.17 -0.55 8.42 7.81 2pugA1 LYS 103 HA 0.02 0.04 0.37 -0.75 4.32 3.99 2pugA1 LYS 103 HB2 0.11 -0.07 0.18 -0.04 1.87 2.04 2pugA1 LYS 103 HB3 0.16 0.01 0.13 -0.04 1.79 2.05 2pugA1 LYS 103 HG2 0.28 0.07 0.11 -0.04 1.46 1.88 2pugA1 LYS 103 HG3 0.07 -0.03 0.11 -0.04 1.46 1.58 2pugA1 LYS 103 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 2pugA1 LYS 103 HD3 0.10 -0.03 0.03 -0.04 1.68 1.74 2pugA1 LYS 103 HE2 0.37 0.02 -0.07 -0.04 2.99 3.27 2pugA1 LYS 103 HE3 0.12 0.00 0.00 -0.04 2.99 3.07 2pugA1 GLN 104 H 0.06 0.51 -0.30 -0.55 8.47 8.19 2pugA1 GLN 104 HA 0.09 0.02 0.50 -0.75 4.36 4.22 2pugA1 GLN 104 HB2 0.02 0.03 -0.08 -0.04 2.15 2.08 2pugA1 GLN 104 HB3 0.00 -0.07 0.00 -0.04 2.02 1.91 2pugA1 GLN 104 HG2 0.04 0.31 0.17 -0.04 2.40 2.88 2pugA1 GLN 104 HG3 0.03 -0.04 0.07 -0.04 2.39 2.42 2pugA1 GLN 104 HE21 -0.04 0.05 -0.15 -0.04 6.97 6.79 2pugA1 GLN 104 HE22 0.01 -0.05 -0.13 -0.04 7.69 7.48 2pugA1 ARG 105 H 0.04 0.83 0.17 -0.55 8.46 8.95 2pugA1 ARG 105 HA 0.06 0.00 0.34 -0.75 4.34 3.98 2pugA1 ARG 105 HB2 0.08 -0.01 0.11 -0.04 1.90 2.04 2pugA1 ARG 105 HB3 0.06 -0.01 0.13 -0.04 1.80 1.93 2pugA1 ARG 105 HG2 0.03 -0.06 0.17 -0.04 1.67 1.77 2pugA1 ARG 105 HG3 0.03 0.05 -0.16 -0.04 1.67 1.55 2pugA1 ARG 105 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 2pugA1 ARG 105 HD3 0.05 0.02 -0.02 -0.04 3.22 3.24 2pugA1 ALA 106 H 0.02 0.48 -0.51 -0.55 8.40 7.83 2pugA1 ALA 106 HA -0.01 0.05 0.39 -0.75 4.34 4.01 2pugA1 ALA 106 HB3 -0.10 0.01 0.05 -0.04 1.41 1.33 2pugA1 TYR 107 H 0.05 0.53 0.08 -0.55 8.29 8.41 2pugA1 TYR 107 HA -0.02 0.00 0.37 -0.75 4.56 4.16 2pugA1 TYR 107 HB2 -0.03 0.13 0.18 -0.04 3.06 3.29 2pugA1 TYR 107 HB3 -0.05 -0.02 -0.09 -0.04 2.98 2.77 2pugA1 TYR 107 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.05 2pugA1 TYR 107 HE2 0.03 0.15 -0.01 -0.04 6.85 6.99 2pugA1 LEU 108 H 0.04 0.78 -0.23 -0.55 8.37 8.42 2pugA1 LEU 108 HA -0.16 -0.01 0.27 -0.75 4.35 3.69 2pugA1 LEU 108 HB2 -0.07 0.25 -0.01 -0.04 1.64 1.76 2pugA1 LEU 108 HB3 -0.24 0.06 -0.04 -0.04 1.64 1.38 2pugA1 LEU 108 HG -0.93 0.07 -0.13 -0.04 1.64 0.61 2pugA1 LEU 108 HD13 -0.20 -0.01 -0.07 -0.04 0.93 0.60 2pugA1 LEU 108 HD23 -0.03 -0.03 -0.21 -0.04 0.89 0.58 2pugA1 SER 109 H -0.00 0.49 -0.21 -0.55 8.46 8.19 2pugA1 SER 109 HA 0.11 0.01 0.35 -0.75 4.49 4.21 2pugA1 SER 109 HB2 0.11 -0.06 0.09 -0.04 3.95 4.04 2pugA1 SER 109 HB3 0.06 0.30 0.26 -0.04 3.93 4.52 2pugA1 MET 110 H 0.02 0.74 0.00 -0.55 8.47 8.69 2pugA1 MET 110 HA 0.03 -0.01 0.37 -0.75 4.52 4.15 2pugA1 MET 110 HB2 0.08 0.05 0.05 -0.04 2.15 2.29 2pugA1 MET 110 HB3 0.03 -0.05 0.03 -0.04 2.03 2.00 2pugA1 MET 110 HG2 -0.02 -0.05 0.05 -0.04 2.63 2.57 2pugA1 MET 110 HG3 -0.05 0.12 -0.18 -0.04 2.56 2.41 2pugA1 MET 110 HE3 0.01 0.00 -0.01 -0.04 2.10 2.05 2pugA1 MET 111 H 0.03 0.74 -0.29 -0.55 8.47 8.41 2pugA1 MET 111 HA 0.03 -0.05 0.29 -0.75 4.52 4.04 2pugA1 MET 111 HB2 -0.03 0.21 0.15 -0.04 2.15 2.43 2pugA1 MET 111 HB3 -0.04 -0.01 -0.05 -0.04 2.03 1.89 2pugA1 MET 111 HG2 -0.00 -0.05 -0.05 -0.04 2.63 2.48 2pugA1 MET 111 HG3 0.05 -0.05 -0.08 -0.04 2.56 2.44 2pugA1 MET 111 HE3 -0.09 -0.01 -0.23 -0.04 2.10 1.72 2pugA1 ALA 112 H -0.00 0.59 -0.01 -0.55 8.40 8.43 2pugA1 ALA 112 HA 0.07 0.04 0.37 -0.75 4.34 4.06 2pugA1 ALA 112 HB3 0.22 0.01 0.11 -0.04 1.41 1.71 2pugA1 GLN 113 H 0.07 0.59 -0.14 -0.55 8.47 8.44 2pugA1 GLN 113 HA 0.06 0.02 0.40 -0.75 4.36 4.08 2pugA1 GLN 113 HB2 0.05 0.11 0.19 -0.04 2.15 2.46 2pugA1 GLN 113 HB3 0.04 -0.07 0.00 -0.04 2.02 1.95 2pugA1 GLN 113 HG2 0.05 -0.04 0.02 -0.04 2.40 2.39 2pugA1 GLN 113 HG3 0.08 0.01 0.04 -0.04 2.39 2.47 2pugA1 GLN 113 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.83 2pugA1 GLN 113 HE22 0.03 0.02 -0.02 -0.04 7.69 7.67 2pugA1 LYS 114 H 0.04 0.72 -0.00 -0.55 8.42 8.62 2pugA1 LYS 114 HA 0.03 -0.02 0.40 -0.75 4.32 3.98 2pugA1 LYS 114 HB2 0.04 0.05 0.05 -0.04 1.87 1.97 2pugA1 LYS 114 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 2pugA1 LYS 114 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.42 2pugA1 LYS 114 HG3 0.04 -0.06 -0.04 -0.04 1.46 1.36 2pugA1 LYS 114 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2pugA1 LYS 114 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 2pugA1 LYS 114 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2pugA1 LYS 114 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.93 2pugA1 ARG 115 H 0.05 0.27 -1.16 -0.55 8.46 7.07 2pugA1 ARG 115 HA 0.06 0.17 0.34 -0.75 4.34 4.16 2pugA1 ARG 115 HB2 0.04 0.02 -0.17 -0.04 1.90 1.75 2pugA1 ARG 115 HB3 0.05 -0.10 0.12 -0.04 1.80 1.84 2pugA1 ARG 115 HG2 0.05 0.29 -0.00 -0.04 1.67 1.96 2pugA1 ARG 115 HG3 0.04 -0.12 -0.03 -0.04 1.67 1.52 2pugA1 ARG 115 HD2 0.08 -0.05 0.02 -0.04 3.22 3.23 2pugA1 ARG 115 HD3 0.09 0.35 0.12 -0.04 3.22 3.74 2pugA1 VAL 116 H 0.04 0.27 -0.11 -0.55 8.24 7.89 2pugA1 VAL 116 HA 0.05 0.02 0.42 -0.75 4.13 3.87 2pugA1 VAL 116 HB 0.02 -0.04 0.09 -0.04 2.12 2.16 2pugA1 VAL 116 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.81 2pugA1 VAL 116 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.79 2pugA1 ASP 117 H 0.09 0.27 0.39 -0.55 8.40 8.61 2pugA1 ASP 117 HA 0.07 0.14 0.47 -0.75 4.63 4.56 2pugA1 ASP 117 HB2 0.19 -0.03 0.11 -0.04 2.71 2.94 2pugA1 ASP 117 HB3 0.10 0.08 0.10 -0.04 2.70 2.94 2pugA1 GLY 118 H 0.02 0.08 -0.06 -0.55 8.43 7.92 2pugA1 GLY 118 HA2 -0.04 0.45 0.61 -0.51 4.01 4.52 2pugA1 GLY 118 HA3 -0.07 -0.08 0.22 -0.51 4.01 3.57 2pugA1 LEU 119 H -0.07 0.60 0.36 -0.55 8.37 8.71 2pugA1 LEU 119 HA -0.06 0.18 1.17 -0.75 4.35 4.88 2pugA1 LEU 119 HB2 -0.06 0.14 -0.18 -0.04 1.64 1.50 2pugA1 LEU 119 HB3 -0.07 -0.08 -0.04 -0.04 1.64 1.41 2pugA1 LEU 119 HG -0.09 -0.11 -0.20 -0.04 1.64 1.21 2pugA1 LEU 119 HD13 -0.07 0.08 0.05 -0.04 0.93 0.95 2pugA1 LEU 119 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.62 2pugA1 LEU 120 H -0.07 0.84 0.38 -0.55 8.37 8.97 2pugA1 LEU 120 HA -0.11 0.22 0.91 -0.75 4.35 4.62 2pugA1 LEU 120 HB2 -0.06 0.12 0.09 -0.04 1.64 1.76 2pugA1 LEU 120 HB3 -0.08 -0.14 -0.01 -0.04 1.64 1.36 2pugA1 LEU 120 HG -0.05 -0.07 -0.06 -0.04 1.64 1.41 2pugA1 LEU 120 HD13 -0.08 0.05 -0.14 -0.04 0.93 0.71 2pugA1 LEU 120 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 2pugA1 VAL 121 H -0.16 0.74 0.42 -0.55 8.24 8.68 2pugA1 VAL 121 HA -0.12 0.30 1.30 -0.75 4.13 4.85 2pugA1 VAL 121 HB -0.19 -0.10 0.06 -0.04 2.12 1.85 2pugA1 VAL 121 HG13 0.01 -0.04 -0.10 -0.04 0.97 0.80 2pugA1 VAL 121 HG23 -0.10 0.07 -0.30 -0.04 0.95 0.58 2pugA1 MET 122 H -0.14 0.77 0.11 -0.55 8.47 8.66 2pugA1 MET 122 HA -0.03 0.02 0.81 -0.75 4.52 4.57 2pugA1 MET 122 HB2 -0.14 0.08 -0.18 -0.04 2.15 1.88 2pugA1 MET 122 HB3 -0.25 -0.08 0.24 -0.04 2.03 1.90 2pugA1 MET 122 HG2 -0.16 -0.11 0.07 -0.04 2.63 2.39 2pugA1 MET 122 HG3 0.02 -0.02 0.06 -0.04 2.56 2.58 2pugA1 MET 122 HE3 -0.18 -0.01 -0.01 -0.04 2.10 1.86 2pugA1 CYS 123 H 0.10 0.20 -0.06 -0.55 8.50 8.19 2pugA1 CYS 123 HA -0.20 0.15 0.79 -0.75 4.58 4.57 2pugA1 CYS 123 HB2 -0.92 0.04 -0.09 -0.04 2.97 1.97 2pugA1 CYS 123 HB3 -0.41 0.07 0.08 -0.04 2.97 2.67 2pugA1 SER 124 H 0.15 0.04 -0.21 -0.55 8.46 7.90 2pugA1 SER 124 HA 0.22 -0.04 0.37 -0.75 4.49 4.28 2pugA1 SER 124 HB2 0.06 0.17 0.28 -0.04 3.95 4.42 2pugA1 SER 124 HB3 0.16 -0.04 0.07 -0.04 3.93 4.08 2pugA1 GLU 125 H 0.03 0.31 0.33 -0.55 8.60 8.72 2pugA1 GLU 125 HA 0.23 0.24 0.79 -0.75 4.29 4.80 2pugA1 GLU 125 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 2pugA1 GLU 125 HB3 0.10 0.04 0.04 -0.04 1.99 2.12 2pugA1 GLU 125 HG2 0.12 -0.06 -0.24 -0.04 2.34 2.12 2pugA1 GLU 125 HG3 0.09 -0.02 0.09 -0.04 2.34 2.46 2pugA1 TYR 126 H 0.34 0.22 0.07 -0.55 8.29 8.37 2pugA1 TYR 126 HA 0.15 0.20 0.85 -0.75 4.56 5.01 2pugA1 TYR 126 HB2 0.18 -0.01 0.12 -0.04 3.06 3.30 2pugA1 TYR 126 HB3 0.26 0.05 -0.03 -0.04 2.98 3.22 2pugA1 TYR 126 HD2 0.37 0.08 -0.26 -0.04 7.15 7.29 2pugA1 TYR 126 HE2 0.06 0.01 -0.22 -0.04 6.85 6.66 2pugA1 PRO 127 HA 0.08 0.16 0.56 -0.51 4.44 4.73 2pugA1 PRO 127 HB2 0.06 0.01 0.04 -0.04 2.28 2.35 2pugA1 PRO 127 HB3 0.06 0.09 0.10 -0.04 2.02 2.23 2pugA1 PRO 127 HG2 0.05 -0.13 0.06 -0.04 2.03 1.97 2pugA1 PRO 127 HG3 0.04 0.10 0.02 -0.04 2.03 2.15 2pugA1 PRO 127 HD2 0.01 0.28 -0.04 -0.04 3.68 3.89 2pugA1 PRO 127 HD3 0.06 0.09 -0.25 -0.04 3.65 3.52 2pugA1 GLU 128 H 0.06 0.17 0.17 -0.55 8.60 8.45 2pugA1 GLU 128 HA 0.08 0.10 0.34 -0.75 4.29 4.06 2pugA1 GLU 128 HB2 0.04 -0.01 0.19 -0.04 2.09 2.27 2pugA1 GLU 128 HB3 0.04 0.05 0.00 -0.04 1.99 2.04 2pugA1 GLU 128 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 2pugA1 GLU 128 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 2pugA1 PRO 129 HA 0.06 0.11 0.36 -0.51 4.44 4.46 2pugA1 PRO 129 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 2pugA1 PRO 129 HB3 0.05 0.08 0.06 -0.04 2.02 2.17 2pugA1 PRO 129 HG2 0.04 0.05 0.04 -0.04 2.03 2.13 2pugA1 PRO 129 HG3 0.04 0.11 0.06 -0.04 2.03 2.19 2pugA1 PRO 129 HD2 0.06 -0.05 -0.17 -0.04 3.68 3.47 2pugA1 PRO 129 HD3 0.05 0.12 0.13 -0.04 3.65 3.90 2pugA1 LEU 130 H 0.08 0.17 -0.26 -0.55 8.37 7.81 2pugA1 LEU 130 HA 0.09 0.01 0.36 -0.75 4.35 4.06 2pugA1 LEU 130 HB2 0.03 -0.08 0.08 -0.04 1.64 1.63 2pugA1 LEU 130 HB3 0.10 0.12 0.05 -0.04 1.64 1.86 2pugA1 LEU 130 HG -0.07 -0.02 -0.02 -0.04 1.64 1.49 2pugA1 LEU 130 HD13 -0.07 0.01 -0.14 -0.04 0.93 0.69 2pugA1 LEU 130 HD23 0.07 -0.01 0.00 -0.04 0.89 0.90 2pugA1 LEU 131 H 0.16 0.59 -0.25 -0.55 8.37 8.33 2pugA1 LEU 131 HA 0.36 -0.01 0.31 -0.75 4.35 4.25 2pugA1 LEU 131 HB2 0.16 0.02 -0.01 -0.04 1.64 1.77 2pugA1 LEU 131 HB3 0.17 0.02 -0.07 -0.04 1.64 1.72 2pugA1 LEU 131 HG 0.29 -0.01 -0.05 -0.04 1.64 1.83 2pugA1 LEU 131 HD13 0.48 -0.02 -0.16 -0.04 0.93 1.19 2pugA1 LEU 131 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 2pugA1 ALA 132 H 0.12 0.49 -0.30 -0.55 8.40 8.15 2pugA1 ALA 132 HA 0.05 0.05 0.45 -0.75 4.34 4.14 2pugA1 ALA 132 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 2pugA1 MET 133 H 0.11 0.45 0.03 -0.55 8.47 8.52 2pugA1 MET 133 HA 0.14 0.03 0.37 -0.75 4.52 4.31 2pugA1 MET 133 HB2 0.12 0.05 0.17 -0.04 2.15 2.45 2pugA1 MET 133 HB3 0.17 0.03 -0.09 -0.04 2.03 2.10 2pugA1 MET 133 HG2 0.20 0.04 0.01 -0.04 2.63 2.84 2pugA1 MET 133 HG3 0.11 -0.01 0.05 -0.04 2.56 2.68 2pugA1 MET 133 HE3 0.06 0.00 -0.12 -0.04 2.10 2.01 2pugA1 LEU 134 H 0.22 0.45 -0.33 -0.55 8.37 8.16 2pugA1 LEU 134 HA 0.28 0.01 0.22 -0.75 4.35 4.11 2pugA1 LEU 134 HB2 0.42 0.21 0.03 -0.04 1.64 2.27 2pugA1 LEU 134 HB3 0.49 -0.01 -0.13 -0.04 1.64 1.95 2pugA1 LEU 134 HG 0.20 0.06 -0.01 -0.04 1.64 1.85 2pugA1 LEU 134 HD13 0.37 -0.05 -0.16 -0.04 0.93 1.05 2pugA1 LEU 134 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.84 2pugA1 GLU 135 H 0.08 0.35 -0.29 -0.55 8.60 8.20 2pugA1 GLU 135 HA -0.65 0.06 0.43 -0.75 4.29 3.38 2pugA1 GLU 135 HB2 -0.54 0.03 0.16 -0.04 2.09 1.70 2pugA1 GLU 135 HB3 -0.24 0.07 0.10 -0.04 1.99 1.87 2pugA1 GLU 135 HG2 -0.42 0.01 0.04 -0.04 2.34 1.93 2pugA1 GLU 135 HG3 -1.53 -0.03 0.09 -0.04 2.34 0.83 2pugA1 GLU 136 H 0.01 0.44 -0.21 -0.55 8.60 8.29 2pugA1 GLU 136 HA -0.14 -0.02 0.34 -0.75 4.29 3.72 2pugA1 GLU 136 HB2 -0.56 0.05 -0.02 -0.04 2.09 1.52 2pugA1 GLU 136 HB3 -0.25 -0.08 0.14 -0.04 1.99 1.76 2pugA1 GLU 136 HG2 -0.02 0.16 0.13 -0.04 2.34 2.56 2pugA1 GLU 136 HG3 0.05 -0.09 0.16 -0.04 2.34 2.42 2pugA1 TYR 137 H 0.19 0.39 -0.98 -0.55 8.29 7.34 2pugA1 TYR 137 HA 0.15 0.13 0.97 -0.75 4.56 5.06 2pugA1 TYR 137 HB2 0.04 0.14 0.04 -0.04 3.06 3.23 2pugA1 TYR 137 HB3 -0.12 -0.05 0.17 -0.04 2.98 2.93 2pugA1 TYR 137 HD2 0.05 0.19 -0.05 -0.04 7.15 7.31 2pugA1 TYR 137 HE2 0.07 -0.06 -0.09 -0.04 6.85 6.73 2pugA1 ARG 138 H 0.07 0.73 -0.00 -0.55 8.46 8.71 2pugA1 ARG 138 HA 0.26 0.11 0.38 -0.75 4.34 4.35 2pugA1 ARG 138 HB2 0.15 0.01 0.13 -0.04 1.90 2.15 2pugA1 ARG 138 HB3 0.11 -0.12 0.20 -0.04 1.80 1.95 2pugA1 ARG 138 HG2 -0.12 0.41 0.24 -0.04 1.67 2.16 2pugA1 ARG 138 HG3 0.05 -0.06 0.01 -0.04 1.67 1.63 2pugA1 ARG 138 HD2 -0.10 -0.09 0.03 -0.04 3.22 3.02 2pugA1 ARG 138 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2pugA1 HIS 139 H 0.24 -0.07 -0.78 -0.55 8.41 7.26 2pugA1 HIS 139 HA 0.05 0.09 0.46 -0.75 4.63 4.48 2pugA1 HIS 139 HB2 0.04 0.02 0.03 -0.04 3.26 3.30 2pugA1 HIS 139 HB3 0.02 -0.07 0.02 -0.04 3.20 3.13 2pugA1 HIS 139 HD2 0.05 0.03 -0.10 -0.04 6.97 6.91 2pugA1 HIS 139 HE1 -0.01 -0.00 0.09 -0.04 7.75 7.78 2pugA1 ILE 140 H -0.48 0.26 -0.05 -0.55 8.25 7.43 2pugA1 ILE 140 HA -0.07 0.14 0.51 -0.75 4.18 4.00 2pugA1 ILE 140 HB -0.10 -0.04 0.05 -0.04 1.89 1.76 2pugA1 ILE 140 HG12 -0.08 -0.00 -0.02 -0.04 1.49 1.34 2pugA1 ILE 140 HG13 -0.41 -0.02 -0.02 -0.04 1.21 0.72 2pugA1 ILE 140 HG23 -0.04 0.05 -0.23 -0.04 0.93 0.67 2pugA1 ILE 140 HD13 -0.14 -0.02 0.08 -0.04 0.88 0.76 2pugA1 PRO 141 HA -0.01 0.08 0.44 -0.51 4.44 4.44 2pugA1 PRO 141 HB2 -0.06 -0.13 0.00 -0.04 2.28 2.05 2pugA1 PRO 141 HB3 -0.02 0.10 0.06 -0.04 2.02 2.11 2pugA1 PRO 141 HG2 -0.03 0.28 0.38 -0.04 2.03 2.62 2pugA1 PRO 141 HG3 -0.00 0.06 0.21 -0.04 2.03 2.26 2pugA1 PRO 141 HD2 -0.02 -0.07 0.07 -0.04 3.68 3.61 2pugA1 PRO 141 HD3 -0.00 0.15 0.33 -0.04 3.65 4.09 2pugA1 MET 142 H -0.04 0.26 0.27 -0.55 8.47 8.41 2pugA1 MET 142 HA -0.09 -0.00 0.75 -0.75 4.52 4.43 2pugA1 MET 142 HB2 -0.08 -0.04 0.04 -0.04 2.15 2.03 2pugA1 MET 142 HB3 -0.04 0.14 -0.33 -0.04 2.03 1.75 2pugA1 MET 142 HG2 0.03 0.33 -0.03 -0.04 2.63 2.91 2pugA1 MET 142 HG3 -0.07 -0.14 -0.08 -0.04 2.56 2.22 2pugA1 MET 142 HE3 0.14 0.02 -0.16 -0.04 2.10 2.07 2pugA1 VAL 143 H -0.13 0.60 0.39 -0.55 8.24 8.55 2pugA1 VAL 143 HA -0.20 0.16 1.03 -0.75 4.13 4.37 2pugA1 VAL 143 HB -0.12 0.00 -0.03 -0.04 2.12 1.92 2pugA1 VAL 143 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.69 2pugA1 VAL 143 HG23 -0.14 -0.01 -0.35 -0.04 0.95 0.41 2pugA1 VAL 144 H -0.41 0.59 0.31 -0.55 8.24 8.17 2pugA1 VAL 144 HA -0.34 0.15 1.20 -0.75 4.13 4.37 2pugA1 VAL 144 HB -0.69 -0.03 0.11 -0.04 2.12 1.47 2pugA1 VAL 144 HG13 -1.21 0.06 -0.00 -0.04 0.97 -0.22 2pugA1 VAL 144 HG23 -1.79 -0.10 -0.03 -0.04 0.95 -1.01 2pugA1 MET 145 H -0.22 0.54 0.35 -0.55 8.47 8.60 2pugA1 MET 145 HA -0.13 0.21 0.96 -0.75 4.52 4.80 2pugA1 MET 145 HB2 -0.07 -0.06 0.05 -0.04 2.15 2.03 2pugA1 MET 145 HB3 -0.08 0.09 0.07 -0.04 2.03 2.06 2pugA1 MET 145 HG2 -0.14 0.02 0.09 -0.04 2.63 2.56 2pugA1 MET 145 HG3 -0.11 -0.04 -0.04 -0.04 2.56 2.33 2pugA1 MET 145 HE3 -0.06 0.00 -0.05 -0.04 2.10 1.95 2pugA1 ASP 146 H -0.25 0.08 0.02 -0.55 8.40 7.70 2pugA1 ASP 146 HA 0.04 0.36 1.21 -0.75 4.63 5.49 2pugA1 ASP 146 HB2 0.16 -0.09 0.26 -0.04 2.71 3.00 2pugA1 ASP 146 HB3 0.09 0.04 -0.03 -0.04 2.70 2.75 2pugA1 TRP 147 H 0.02 0.29 -0.06 -0.55 7.97 7.68 2pugA1 TRP 147 HA -0.09 0.09 0.84 -0.75 4.62 4.70 2pugA1 TRP 147 HB2 -0.14 0.11 0.04 -0.04 3.23 3.20 2pugA1 TRP 147 HB3 -0.12 0.15 0.08 -0.04 3.23 3.30 2pugA1 TRP 147 HD1 -0.43 0.04 -0.13 -0.04 7.22 6.66 2pugA1 TRP 147 HE1 -2.57 0.01 -0.11 -0.04 10.20 7.49 2pugA1 TRP 147 HE3 -0.17 0.14 0.09 -0.04 7.59 7.61 2pugA1 TRP 147 HZ2 -0.19 0.04 -0.11 -0.04 7.44 7.13 2pugA1 TRP 147 HZ3 -0.22 0.13 -0.06 -0.04 7.13 6.94 2pugA1 TRP 147 HH2 -0.26 0.08 -0.16 -0.04 7.19 6.81 2pugA1 GLY 148 H 0.09 0.10 0.19 -0.55 8.43 8.26 2pugA1 GLY 148 HA2 0.08 -0.02 0.61 -0.51 4.01 4.17 2pugA1 GLY 148 HA3 0.05 -0.00 0.36 -0.51 4.01 3.90 2pugA1 GLU 149 H -0.03 -0.00 0.06 -0.55 8.60 8.08 2pugA1 GLU 149 HA 0.01 0.24 0.70 -0.75 4.29 4.48 2pugA1 GLU 149 HB2 -0.05 0.05 0.08 -0.04 2.09 2.14 2pugA1 GLU 149 HB3 -0.05 -0.02 -0.06 -0.04 1.99 1.82 2pugA1 GLU 149 HG2 -0.17 -0.01 -0.60 -0.04 2.34 1.52 2pugA1 GLU 149 HG3 -0.11 0.12 -0.14 -0.04 2.34 2.16 2pugA1 ALA 150 H -0.03 0.21 0.01 -0.55 8.40 8.04 2pugA1 ALA 150 HA 0.17 0.13 0.72 -0.75 4.34 4.60 2pugA1 ALA 150 HB3 0.03 0.07 0.05 -0.04 1.41 1.53 2pugA1 LYS 151 H -0.80 0.21 0.04 -0.55 8.42 7.31 2pugA1 LYS 151 HA -0.48 0.05 0.31 -0.75 4.32 3.45 2pugA1 LYS 151 HB2 -3.57 -0.03 0.09 -0.04 1.87 -1.69 2pugA1 LYS 151 HB3 -1.21 0.05 -0.06 -0.04 1.79 0.54 2pugA1 LYS 151 HG2 -0.87 0.03 0.02 -0.04 1.46 0.61 2pugA1 LYS 151 HG3 -0.56 0.04 0.03 -0.04 1.46 0.93 2pugA1 LYS 151 HD2 -0.63 -0.05 -0.12 -0.04 1.69 0.85 2pugA1 LYS 151 HD3 -1.69 -0.01 0.04 -0.04 1.68 -0.01 2pugA1 LYS 151 HE2 -0.25 -0.15 0.03 -0.04 2.99 2.58 2pugA1 LYS 151 HE3 -0.38 0.00 0.04 -0.04 2.99 2.62 2pugA1 ALA 152 H -0.08 0.12 -0.37 -0.55 8.40 7.52 2pugA1 ALA 152 HA 0.02 0.19 0.71 -0.75 4.34 4.51 2pugA1 ALA 152 HB3 0.09 -0.01 -0.11 -0.04 1.41 1.34 2pugA1 ASP 153 H 0.22 0.13 0.15 -0.55 8.40 8.35 2pugA1 ASP 153 HA 0.05 0.19 0.67 -0.75 4.63 4.79 2pugA1 ASP 153 HB2 0.10 0.08 0.07 -0.04 2.71 2.92 2pugA1 ASP 153 HB3 0.08 -0.00 0.06 -0.04 2.70 2.79 2pugA1 PHE 154 H 0.32 -0.03 -0.03 -0.55 8.34 8.05 2pugA1 PHE 154 HA 0.05 0.30 0.77 -0.75 4.62 4.98 2pugA1 PHE 154 HB2 0.06 0.14 0.24 -0.04 3.15 3.55 2pugA1 PHE 154 HB3 0.06 -0.03 0.10 -0.04 3.06 3.14 2pugA1 PHE 154 HD2 0.08 -0.01 0.03 -0.04 7.28 7.33 2pugA1 PHE 154 HE2 0.12 -0.01 -0.27 -0.04 7.38 7.19 2pugA1 PHE 154 HZ 0.19 0.06 -0.07 -0.04 7.32 7.46 2pugA1 THR 155 H -0.13 0.18 -0.56 -0.55 8.28 7.22 2pugA1 THR 155 HA -0.11 0.34 0.82 -0.75 4.39 4.68 2pugA1 THR 155 HB -0.23 -0.03 -0.26 -0.04 4.32 3.76 2pugA1 THR 155 HG23 -0.25 -0.06 0.06 -0.04 1.22 0.93 2pugA1 ASP 156 H -0.13 0.41 0.40 -0.55 8.40 8.53 2pugA1 ASP 156 HA -0.05 0.15 0.92 -0.75 4.63 4.90 2pugA1 ASP 156 HB2 -0.10 0.01 0.10 -0.04 2.71 2.69 2pugA1 ASP 156 HB3 -0.07 -0.05 0.07 -0.04 2.70 2.60 2pugA1 ALA 157 H -0.04 0.61 0.44 -0.55 8.40 8.86 2pugA1 ALA 157 HA -0.14 0.26 0.85 -0.75 4.34 4.55 2pugA1 ALA 157 HB3 0.05 -0.00 -0.10 -0.04 1.41 1.31 2pugA1 VAL 158 H -0.09 0.38 0.29 -0.55 8.24 8.27 2pugA1 VAL 158 HA -0.03 0.20 0.99 -0.75 4.13 4.54 2pugA1 VAL 158 HB -0.03 0.05 0.05 -0.04 2.12 2.14 2pugA1 VAL 158 HG13 -0.07 0.00 0.09 -0.04 0.97 0.94 2pugA1 VAL 158 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 2pugA1 ILE 159 H -0.02 0.75 0.30 -0.55 8.25 8.74 2pugA1 ILE 159 HA 0.03 0.23 1.04 -0.75 4.18 4.73 2pugA1 ILE 159 HB 0.03 0.07 0.15 -0.04 1.89 2.09 2pugA1 ILE 159 HG12 0.00 0.02 -0.12 -0.04 1.49 1.35 2pugA1 ILE 159 HG13 -0.03 -0.04 0.18 -0.04 1.21 1.29 2pugA1 ILE 159 HG23 0.05 0.01 -0.43 -0.04 0.93 0.52 2pugA1 ILE 159 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.76 2pugA1 ASP 160 H 0.04 0.19 0.17 -0.55 8.40 8.25 2pugA1 ASP 160 HA -0.02 0.20 0.63 -0.75 4.63 4.69 2pugA1 ASP 160 HB2 0.08 0.01 0.02 -0.04 2.71 2.78 2pugA1 ASP 160 HB3 0.05 0.09 0.03 -0.04 2.70 2.84 2pugA1 ASN 161 H 0.04 0.13 -0.03 -0.55 8.53 8.12 2pugA1 ASN 161 HA 0.09 -0.01 0.37 -0.75 4.76 4.46 2pugA1 ASN 161 HB2 -0.02 0.46 -0.10 -0.04 2.88 3.18 2pugA1 ASN 161 HB3 0.16 -0.13 0.30 -0.04 2.79 3.08 2pugA1 ASN 161 HD21 0.07 0.05 0.02 -0.04 7.03 7.13 2pugA1 ASN 161 HD22 0.11 -0.13 0.08 -0.04 7.74 7.76 2pugA1 ALA 162 H 0.12 0.07 -0.15 -0.55 8.40 7.89 2pugA1 ALA 162 HA 0.22 0.16 0.29 -0.75 4.34 4.25 2pugA1 ALA 162 HB3 0.05 0.01 -0.13 -0.04 1.41 1.30 2pugA1 PHE 163 H 0.29 0.02 -0.32 -0.55 8.34 7.78 2pugA1 PHE 163 HA 0.12 0.35 0.59 -0.75 4.62 4.92 2pugA1 PHE 163 HB2 0.06 0.00 0.10 -0.04 3.15 3.27 2pugA1 PHE 163 HB3 0.06 -0.05 0.06 -0.04 3.06 3.08 2pugA1 PHE 163 HD2 0.05 -0.01 -0.24 -0.04 7.28 7.03 2pugA1 PHE 163 HE2 -0.04 0.05 -0.15 -0.04 7.38 7.21 2pugA1 PHE 163 HZ -0.01 0.07 -0.08 -0.04 7.32 7.26 2pugA1 GLU 164 H 0.37 0.10 -0.14 -0.55 8.60 8.39 2pugA1 GLU 164 HA 0.24 0.08 0.44 -0.75 4.29 4.30 2pugA1 GLU 164 HB2 0.20 0.03 0.11 -0.04 2.09 2.38 2pugA1 GLU 164 HB3 0.25 -0.05 0.18 -0.04 1.99 2.32 2pugA1 GLU 164 HG2 0.21 0.10 -0.14 -0.04 2.34 2.47 2pugA1 GLU 164 HG3 0.16 -0.05 -0.26 -0.04 2.34 2.15 2pugA1 GLY 165 H 0.24 0.23 -0.56 -0.55 8.43 7.79 2pugA1 GLY 165 HA2 0.12 0.07 0.37 -0.51 4.01 4.06 2pugA1 GLY 165 HA3 0.34 0.03 0.22 -0.51 4.01 4.10 2pugA1 GLY 166 H 0.21 0.53 0.07 -0.55 8.43 8.70 2pugA1 GLY 166 HA2 0.17 -0.03 0.31 -0.51 4.01 3.95 2pugA1 GLY 166 HA3 0.12 0.26 0.40 -0.51 4.01 4.28 2pugA1 TYR 167 H 0.01 0.42 -0.46 -0.55 8.29 7.71 2pugA1 TYR 167 HA -0.19 0.18 0.27 -0.75 4.56 4.07 2pugA1 TYR 167 HB2 -0.39 -0.02 0.14 -0.04 3.06 2.75 2pugA1 TYR 167 HB3 -0.09 0.11 0.08 -0.04 2.98 3.04 2pugA1 TYR 167 HD2 -0.09 0.04 -0.07 -0.04 7.15 6.98 2pugA1 TYR 167 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.71 2pugA1 MET 168 H 0.10 0.38 -0.28 -0.55 8.47 8.11 2pugA1 MET 168 HA 0.03 0.03 0.40 -0.75 4.52 4.23 2pugA1 MET 168 HB2 0.00 0.13 0.18 -0.04 2.15 2.43 2pugA1 MET 168 HB3 -0.02 -0.10 -0.04 -0.04 2.03 1.83 2pugA1 MET 168 HG2 0.10 -0.04 0.03 -0.04 2.63 2.68 2pugA1 MET 168 HG3 0.13 0.43 0.12 -0.04 2.56 3.19 2pugA1 MET 168 HE3 -0.00 -0.02 0.03 -0.04 2.10 2.07 2pugA1 ALA 169 H -0.10 0.51 -0.18 -0.55 8.40 8.08 2pugA1 ALA 169 HA -0.10 -0.04 0.24 -0.75 4.34 3.68 2pugA1 ALA 169 HB3 -0.49 0.02 -0.03 -0.04 1.41 0.87 2pugA1 GLY 170 H -0.18 0.47 -0.22 -0.55 8.43 7.95 2pugA1 GLY 170 HA2 -0.04 0.00 0.29 -0.51 4.01 3.75 2pugA1 GLY 170 HA3 -0.43 0.09 0.25 -0.51 4.01 3.41 2pugA1 ARG 171 H -0.33 0.54 -0.16 -0.55 8.46 7.96 2pugA1 ARG 171 HA -0.21 0.02 0.30 -0.75 4.34 3.70 2pugA1 ARG 171 HB2 -0.14 0.14 0.19 -0.04 1.90 2.05 2pugA1 ARG 171 HB3 -0.09 -0.05 -0.00 -0.04 1.80 1.61 2pugA1 ARG 171 HG2 -0.73 -0.05 0.09 -0.04 1.67 0.93 2pugA1 ARG 171 HG3 -0.60 -0.01 0.00 -0.04 1.67 1.03 2pugA1 ARG 171 HD2 -0.25 0.01 -0.00 -0.04 3.22 2.93 2pugA1 ARG 171 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2pugA1 TYR 172 H 0.06 0.56 -0.23 -0.55 8.29 8.14 2pugA1 TYR 172 HA -0.03 -0.01 0.25 -0.75 4.56 4.02 2pugA1 TYR 172 HB2 -0.05 -0.01 0.00 -0.04 3.06 2.96 2pugA1 TYR 172 HB3 -0.05 0.11 0.06 -0.04 2.98 3.06 2pugA1 TYR 172 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.96 2pugA1 TYR 172 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.67 2pugA1 LEU 173 H 0.08 0.52 -0.15 -0.55 8.37 8.28 2pugA1 LEU 173 HA 0.02 -0.03 0.27 -0.75 4.35 3.86 2pugA1 LEU 173 HB2 0.04 0.19 0.05 -0.04 1.64 1.88 2pugA1 LEU 173 HB3 0.02 -0.09 -0.10 -0.04 1.64 1.43 2pugA1 LEU 173 HG 0.10 0.21 -0.01 -0.04 1.64 1.90 2pugA1 LEU 173 HD13 0.13 -0.03 -0.24 -0.04 0.93 0.74 2pugA1 LEU 173 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.67 2pugA1 ILE 174 H -0.05 0.58 -0.31 -0.55 8.25 7.92 2pugA1 ILE 174 HA -0.02 0.18 0.40 -0.75 4.18 3.99 2pugA1 ILE 174 HB -0.11 0.08 0.14 -0.04 1.89 1.96 2pugA1 ILE 174 HG12 -0.10 0.06 0.00 -0.04 1.49 1.41 2pugA1 ILE 174 HG13 -0.10 -0.07 -0.10 -0.04 1.21 0.91 2pugA1 ILE 174 HG23 -0.08 -0.01 -0.24 -0.04 0.93 0.56 2pugA1 ILE 174 HD13 -0.17 -0.04 -0.19 -0.04 0.88 0.44 2pugA1 GLU 175 H -0.08 0.74 0.04 -0.55 8.60 8.75 2pugA1 GLU 175 HA -0.04 0.08 0.43 -0.75 4.29 4.00 2pugA1 GLU 175 HB2 -0.10 -0.00 -0.04 -0.04 2.09 1.91 2pugA1 GLU 175 HB3 -0.04 -0.05 0.10 -0.04 1.99 1.95 2pugA1 GLU 175 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 2pugA1 GLU 175 HG3 -0.05 0.53 0.01 -0.04 2.34 2.79 2pugA1 ARG 176 H -0.08 0.31 -0.83 -0.55 8.46 7.30 2pugA1 ARG 176 HA -0.13 0.09 0.69 -0.75 4.34 4.24 2pugA1 ARG 176 HB2 0.02 0.16 0.08 -0.04 1.90 2.13 2pugA1 ARG 176 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.69 2pugA1 ARG 176 HG2 -0.70 0.12 -0.17 -0.04 1.67 0.88 2pugA1 ARG 176 HG3 -0.56 -0.12 -0.21 -0.04 1.67 0.74 2pugA1 ARG 176 HD2 -0.12 -0.05 -0.08 -0.04 3.22 2.93 2pugA1 ARG 176 HD3 -0.23 0.03 -0.10 -0.04 3.22 2.89 2pugA1 GLY 177 H -0.03 0.55 -0.13 -0.55 8.43 8.26 2pugA1 GLY 177 HA2 0.07 0.14 -0.03 -0.51 4.01 3.68 2pugA1 GLY 177 HA3 -0.06 0.00 0.76 -0.51 4.01 4.20 2pugA1 HIS 178 H 0.04 0.40 0.17 -0.55 8.41 8.46 2pugA1 HIS 178 HA 0.13 0.05 0.76 -0.75 4.63 4.81 2pugA1 HIS 178 HB2 0.01 0.11 -0.12 -0.04 3.26 3.22 2pugA1 HIS 178 HB3 0.04 -0.09 -0.14 -0.04 3.20 2.97 2pugA1 HIS 178 HD2 -0.04 0.07 -0.00 -0.04 6.97 6.95 2pugA1 HIS 178 HE1 0.01 0.14 -0.04 -0.04 7.75 7.82 2pugA1 ARG 179 H 0.18 -0.19 0.21 -0.55 8.46 8.11 2pugA1 ARG 179 HA -0.05 0.19 0.67 -0.75 4.34 4.40 2pugA1 ARG 179 HB2 -0.14 -0.04 0.01 -0.04 1.90 1.68 2pugA1 ARG 179 HB3 -0.19 0.01 0.05 -0.04 1.80 1.63 2pugA1 ARG 179 HG2 -0.36 0.20 -0.11 -0.04 1.67 1.36 2pugA1 ARG 179 HG3 -1.17 -0.02 -0.32 -0.04 1.67 0.12 2pugA1 ARG 179 HD2 -1.16 0.01 -0.05 -0.04 3.22 1.98 2pugA1 ARG 179 HD3 -0.70 -0.05 -0.03 -0.04 3.22 2.40 2pugA1 GLU 180 H 0.19 -0.11 0.17 -0.55 8.60 8.31 2pugA1 GLU 180 HA 0.36 0.26 0.93 -0.75 4.29 5.09 2pugA1 GLU 180 HB2 0.21 -0.05 0.31 -0.04 2.09 2.52 2pugA1 GLU 180 HB3 0.35 0.05 0.15 -0.04 1.99 2.50 2pugA1 GLU 180 HG2 0.38 0.07 0.02 -0.04 2.34 2.76 2pugA1 GLU 180 HG3 0.26 -0.06 -0.14 -0.04 2.34 2.36 2pugA1 ILE 181 H 0.25 0.33 -0.01 -0.55 8.25 8.27 2pugA1 ILE 181 HA -0.04 0.33 1.17 -0.75 4.18 4.90 2pugA1 ILE 181 HB 0.23 -0.01 -0.11 -0.04 1.89 1.96 2pugA1 ILE 181 HG12 0.07 -0.01 -0.26 -0.04 1.49 1.25 2pugA1 ILE 181 HG13 0.08 -0.08 -0.61 -0.04 1.21 0.57 2pugA1 ILE 181 HG23 0.25 -0.00 -0.24 -0.04 0.93 0.90 2pugA1 ILE 181 HD13 0.09 0.03 -0.44 -0.04 0.88 0.51 2pugA1 GLY 182 H -0.11 0.56 0.46 -0.55 8.43 8.79 2pugA1 GLY 182 HA2 0.14 0.23 0.94 -0.51 4.01 4.80 2pugA1 GLY 182 HA3 -0.20 0.05 0.40 -0.51 4.01 3.75 2pugA1 VAL 183 H -0.02 0.75 0.39 -0.55 8.24 8.81 2pugA1 VAL 183 HA -0.20 0.13 0.79 -0.75 4.13 4.10 2pugA1 VAL 183 HB -0.45 0.07 -0.06 -0.04 2.12 1.63 2pugA1 VAL 183 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2pugA1 VAL 183 HG23 -0.31 -0.01 -0.29 -0.04 0.95 0.30 2pugA1 ILE 184 H -0.29 0.48 0.21 -0.55 8.25 8.10 2pugA1 ILE 184 HA -0.14 0.48 1.04 -0.75 4.18 4.80 2pugA1 ILE 184 HB -0.21 -0.19 0.22 -0.04 1.89 1.67 2pugA1 ILE 184 HG12 -0.11 0.09 -0.05 -0.04 1.49 1.38 2pugA1 ILE 184 HG13 -0.13 -0.02 -0.38 -0.04 1.21 0.64 2pugA1 ILE 184 HG23 -0.16 0.05 -0.12 -0.04 0.93 0.66 2pugA1 ILE 184 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.58 2pugA1 PRO 185 HA -0.30 0.05 0.66 -0.51 4.44 4.33 2pugA1 PRO 185 HB2 -0.12 0.12 -0.02 -0.04 2.28 2.22 2pugA1 PRO 185 HB3 -0.12 0.04 -0.00 -0.04 2.02 1.89 2pugA1 PRO 185 HG2 -0.09 -0.04 -0.15 -0.04 2.03 1.71 2pugA1 PRO 185 HG3 -0.06 0.10 -0.12 -0.04 2.03 1.90 2pugA1 PRO 185 HD2 -0.12 0.27 -0.22 -0.04 3.68 3.58 2pugA1 PRO 185 HD3 -0.11 0.38 -0.10 -0.04 3.65 3.79 2pugA1 GLY 186 H -0.29 0.17 0.14 -0.55 8.43 7.91 2pugA1 GLY 186 HA2 -0.58 0.04 0.50 -0.51 4.01 3.45 2pugA1 GLY 186 HA3 -0.88 0.01 0.20 -0.51 4.01 2.83 2pugA1 PRO 187 HA -0.03 0.12 0.42 -0.51 4.44 4.44 2pugA1 PRO 187 HB2 0.10 -0.12 0.05 -0.04 2.28 2.27 2pugA1 PRO 187 HB3 0.05 0.11 0.12 -0.04 2.02 2.26 2pugA1 PRO 187 HG2 0.20 0.03 0.05 -0.04 2.03 2.26 2pugA1 PRO 187 HG3 0.03 0.16 0.17 -0.04 2.03 2.34 2pugA1 PRO 187 HD2 0.04 0.02 0.02 -0.04 3.68 3.72 2pugA1 PRO 187 HD3 -0.47 0.02 0.04 -0.04 3.65 3.19 2pugA1 LEU 188 H 0.00 0.23 0.20 -0.55 8.37 8.25 2pugA1 LEU 188 HA 0.02 0.03 0.52 -0.75 4.35 4.17 2pugA1 LEU 188 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 2pugA1 LEU 188 HB3 0.03 0.05 0.13 -0.04 1.64 1.80 2pugA1 LEU 188 HG -0.01 0.00 0.06 -0.04 1.64 1.66 2pugA1 LEU 188 HD13 0.02 0.03 0.01 -0.04 0.93 0.94 2pugA1 LEU 188 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 2pugA1 GLU 189 H 0.06 0.02 -0.36 -0.55 8.60 7.76 2pugA1 GLU 189 HA 0.07 0.22 0.62 -0.75 4.29 4.44 2pugA1 GLU 189 HB2 0.08 -0.03 -0.01 -0.04 2.09 2.09 2pugA1 GLU 189 HB3 0.08 0.00 0.12 -0.04 1.99 2.15 2pugA1 GLU 189 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 2pugA1 GLU 189 HG3 0.05 0.06 -0.07 -0.04 2.34 2.33 2pugA1 GLN 190 H 0.10 0.33 -0.37 -0.55 8.47 7.98 2pugA1 GLN 190 HA 0.18 0.35 0.81 -0.75 4.36 4.94 2pugA1 GLN 190 HB2 0.20 -0.09 -0.10 -0.04 2.15 2.11 2pugA1 GLN 190 HB3 0.19 -0.04 0.08 -0.04 2.02 2.21 2pugA1 GLN 190 HG2 0.17 0.05 -0.30 -0.04 2.40 2.28 2pugA1 GLN 190 HG3 0.18 0.03 -0.07 -0.04 2.39 2.49 2pugA1 GLN 190 HE21 0.26 0.00 -0.04 -0.04 6.97 7.16 2pugA1 GLN 190 HE22 0.23 0.03 -0.03 -0.04 7.69 7.88 2pugA1 ASN 191 H 0.16 0.29 0.19 -0.55 8.53 8.63 2pugA1 ASN 191 HA 0.09 0.12 0.53 -0.75 4.76 4.74 2pugA1 ASN 191 HB2 0.14 0.05 0.16 -0.04 2.88 3.19 2pugA1 ASN 191 HB3 0.13 0.06 0.17 -0.04 2.79 3.11 2pugA1 ASN 191 HD21 0.09 -0.14 -0.14 -0.04 7.03 6.80 2pugA1 ASN 191 HD22 0.10 0.08 -0.19 -0.04 7.74 7.68 2pugA1 THR 192 H 0.10 0.15 0.03 -0.55 8.28 8.01 2pugA1 THR 192 HA -0.04 0.07 0.26 -0.75 4.39 3.94 2pugA1 THR 192 HB -0.09 0.09 0.09 -0.04 4.32 4.37 2pugA1 THR 192 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 2pugA1 GLY 193 H 0.10 -0.05 -1.32 -0.55 8.43 6.62 2pugA1 GLY 193 HA2 -0.05 -0.02 0.58 -0.51 4.01 4.01 2pugA1 GLY 193 HA3 0.03 0.41 0.03 -0.51 4.01 3.98 2pugA1 ALA 194 H 0.05 0.44 0.11 -0.55 8.40 8.46 2pugA1 ALA 194 HA 0.04 0.03 0.37 -0.75 4.34 4.03 2pugA1 ALA 194 HB3 0.06 0.07 0.19 -0.04 1.41 1.68 2pugA1 GLY 195 H 0.08 0.37 0.04 -0.55 8.43 8.37 2pugA1 GLY 195 HA2 0.18 0.03 0.35 -0.51 4.01 4.06 2pugA1 GLY 195 HA3 0.13 -0.02 0.24 -0.51 4.01 3.84 2pugA1 ARG 196 H 0.04 0.33 -0.53 -0.55 8.46 7.75 2pugA1 ARG 196 HA 0.09 0.15 0.49 -0.75 4.34 4.32 2pugA1 ARG 196 HB2 -0.07 0.23 0.06 -0.04 1.90 2.08 2pugA1 ARG 196 HB3 0.04 -0.00 0.00 -0.04 1.80 1.80 2pugA1 ARG 196 HG2 -0.50 0.02 0.04 -0.04 1.67 1.19 2pugA1 ARG 196 HG3 -0.18 -0.21 -0.07 -0.04 1.67 1.17 2pugA1 ARG 196 HD2 -0.27 0.63 0.26 -0.04 3.22 3.80 2pugA1 ARG 196 HD3 -0.86 0.05 0.09 -0.04 3.22 2.46 2pugA1 LEU 197 H 0.07 0.46 -0.11 -0.55 8.37 8.24 2pugA1 LEU 197 HA 0.19 0.05 0.28 -0.75 4.35 4.12 2pugA1 LEU 197 HB2 0.02 -0.04 0.05 -0.04 1.64 1.63 2pugA1 LEU 197 HB3 0.07 0.15 0.11 -0.04 1.64 1.93 2pugA1 LEU 197 HG 0.12 -0.00 -0.27 -0.04 1.64 1.45 2pugA1 LEU 197 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.95 2pugA1 LEU 197 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.82 2pugA1 ALA 198 H 0.13 0.45 -0.19 -0.55 8.40 8.25 2pugA1 ALA 198 HA 0.13 0.08 0.43 -0.75 4.34 4.23 2pugA1 ALA 198 HB3 0.25 0.01 0.04 -0.04 1.41 1.67 2pugA1 GLY 199 H -0.11 0.37 -0.12 -0.55 8.43 8.03 2pugA1 GLY 199 HA2 -1.58 0.00 0.32 -0.51 4.01 2.24 2pugA1 GLY 199 HA3 -0.67 0.23 0.42 -0.51 4.01 3.49 2pugA1 PHE 200 H 0.13 0.32 -0.65 -0.55 8.34 7.58 2pugA1 PHE 200 HA -0.17 0.14 0.19 -0.75 4.62 4.02 2pugA1 PHE 200 HB2 0.00 -0.02 0.01 -0.04 3.15 3.11 2pugA1 PHE 200 HB3 0.08 0.18 0.11 -0.04 3.06 3.39 2pugA1 PHE 200 HD2 -0.21 0.02 -0.14 -0.04 7.28 6.91 2pugA1 PHE 200 HE2 -0.02 0.02 -0.20 -0.04 7.38 7.14 2pugA1 PHE 200 HZ 0.05 0.05 -0.23 -0.04 7.32 7.15 2pugA1 MET 201 H 0.19 0.68 0.05 -0.55 8.47 8.84 2pugA1 MET 201 HA -0.09 0.02 0.38 -0.75 4.52 4.09 2pugA1 MET 201 HB2 0.16 0.13 0.16 -0.04 2.15 2.57 2pugA1 MET 201 HB3 0.08 -0.01 0.02 -0.04 2.03 2.08 2pugA1 MET 201 HG2 0.09 -0.03 0.01 -0.04 2.63 2.66 2pugA1 MET 201 HG3 0.05 -0.02 0.09 -0.04 2.56 2.65 2pugA1 MET 201 HE3 0.43 -0.05 -0.04 -0.04 2.10 2.40 2pugA1 LYS 202 H -0.04 0.43 -0.53 -0.55 8.42 7.72 2pugA1 LYS 202 HA 0.06 0.02 0.37 -0.75 4.32 4.02 2pugA1 LYS 202 HB2 0.16 -0.06 0.01 -0.04 1.87 1.95 2pugA1 LYS 202 HB3 0.07 0.20 0.12 -0.04 1.79 2.14 2pugA1 LYS 202 HG2 0.23 -0.02 -0.07 -0.04 1.46 1.57 2pugA1 LYS 202 HG3 0.30 0.03 -0.55 -0.04 1.46 1.21 2pugA1 LYS 202 HD2 0.16 -0.02 -0.03 -0.04 1.69 1.76 2pugA1 LYS 202 HD3 0.18 -0.04 -0.05 -0.04 1.68 1.73 2pugA1 LYS 202 HE2 0.09 0.01 -0.07 -0.04 2.99 2.99 2pugA1 LYS 202 HE3 0.13 -0.01 -0.10 -0.04 2.99 2.96 2pugA1 ALA 203 H -0.09 0.38 -0.03 -0.55 8.40 8.11 2pugA1 ALA 203 HA -0.18 0.02 0.34 -0.75 4.34 3.76 2pugA1 ALA 203 HB3 -0.71 0.04 0.10 -0.04 1.41 0.79 2pugA1 MET 204 H -0.35 0.35 -0.44 -0.55 8.47 7.49 2pugA1 MET 204 HA -0.22 0.04 0.30 -0.75 4.52 3.88 2pugA1 MET 204 HB2 -0.17 0.12 0.13 -0.04 2.15 2.20 2pugA1 MET 204 HB3 -0.10 0.11 -0.11 -0.04 2.03 1.88 2pugA1 MET 204 HG2 -0.91 0.09 -0.16 -0.04 2.63 1.61 2pugA1 MET 204 HG3 -0.15 -0.04 -0.16 -0.04 2.56 2.18 2pugA1 MET 204 HE3 0.12 -0.00 -0.19 -0.04 2.10 1.98 2pugA1 GLU 205 H -0.07 0.57 0.01 -0.55 8.60 8.56 2pugA1 GLU 205 HA -0.02 0.04 0.45 -0.75 4.29 4.00 2pugA1 GLU 205 HB2 0.01 0.12 0.21 -0.04 2.09 2.39 2pugA1 GLU 205 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 2pugA1 GLU 205 HG2 0.00 -0.04 0.08 -0.04 2.34 2.34 2pugA1 GLU 205 HG3 0.00 0.24 0.14 -0.04 2.34 2.68 2pugA1 GLU 206 H -0.02 0.72 -0.17 -0.55 8.60 8.59 2pugA1 GLU 206 HA 0.01 -0.04 0.41 -0.75 4.29 3.92 2pugA1 GLU 206 HB2 0.00 0.13 0.10 -0.04 2.09 2.28 2pugA1 GLU 206 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2pugA1 GLU 206 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 2pugA1 GLU 206 HG3 0.11 -0.02 -0.05 -0.04 2.34 2.33 2pugA1 ALA 207 H -0.06 0.40 -0.79 -0.55 8.40 7.39 2pugA1 ALA 207 HA -0.05 0.16 0.95 -0.75 4.34 4.64 2pugA1 ALA 207 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 2pugA1 MET 208 H -0.04 0.41 -0.03 -0.55 8.47 8.26 2pugA1 MET 208 HA -0.03 -0.03 0.31 -0.75 4.52 4.02 2pugA1 MET 208 HB2 -0.05 0.18 0.12 -0.04 2.15 2.36 2pugA1 MET 208 HB3 -0.03 -0.10 0.16 -0.04 2.03 2.01 2pugA1 MET 208 HG2 -0.02 0.08 -0.17 -0.04 2.63 2.48 2pugA1 MET 208 HG3 -0.03 0.05 -0.33 -0.04 2.56 2.21 2pugA1 MET 208 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 2pugA1 ILE 209 H -0.06 0.48 -0.20 -0.55 8.25 7.93 2pugA1 ILE 209 HA -0.04 0.14 0.75 -0.75 4.18 4.28 2pugA1 ILE 209 HB -0.08 -0.06 0.06 -0.04 1.89 1.78 2pugA1 ILE 209 HG12 -0.07 0.04 0.10 -0.04 1.49 1.52 2pugA1 ILE 209 HG13 -0.09 0.14 -0.17 -0.04 1.21 1.04 2pugA1 ILE 209 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2pugA1 ILE 209 HD13 -0.10 -0.01 -0.01 -0.04 0.88 0.72 2pugA1 LYS 210 H 0.00 0.26 0.15 -0.55 8.42 8.28 2pugA1 LYS 210 HA 0.01 0.11 0.79 -0.75 4.32 4.47 2pugA1 LYS 210 HB2 -0.01 -0.04 -0.09 -0.04 1.87 1.69 2pugA1 LYS 210 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.68 2pugA1 LYS 210 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 2pugA1 LYS 210 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.33 2pugA1 LYS 210 HD2 -0.01 -0.00 0.07 -0.04 1.69 1.70 2pugA1 LYS 210 HD3 -0.01 0.10 0.08 -0.04 1.68 1.81 2pugA1 LYS 210 HE2 0.03 -0.06 0.31 -0.04 2.99 3.23 2pugA1 LYS 210 HE3 0.02 -0.02 0.15 -0.04 2.99 3.09 2pugA1 VAL 211 H 0.05 0.13 0.03 -0.55 8.24 7.90 2pugA1 VAL 211 HA 0.13 0.36 1.10 -0.75 4.13 4.96 2pugA1 VAL 211 HB 0.15 -0.10 0.06 -0.04 2.12 2.19 2pugA1 VAL 211 HG13 0.27 0.06 -0.11 -0.04 0.97 1.14 2pugA1 VAL 211 HG23 0.24 0.01 -0.20 -0.04 0.95 0.96 2pugA1 PRO 212 HA -0.13 0.01 0.47 -0.51 4.44 4.29 2pugA1 PRO 212 HB2 -0.59 -0.08 -0.00 -0.04 2.28 1.57 2pugA1 PRO 212 HB3 -0.44 0.06 0.10 -0.04 2.02 1.70 2pugA1 PRO 212 HG2 -0.83 0.01 0.08 -0.04 2.03 1.25 2pugA1 PRO 212 HG3 -1.44 0.09 0.06 -0.04 2.03 0.70 2pugA1 PRO 212 HD2 0.16 0.16 0.36 -0.04 3.68 4.32 2pugA1 PRO 212 HD3 -0.15 0.33 0.22 -0.04 3.65 4.01 2pugA1 GLU 213 H -0.05 0.15 0.20 -0.55 8.60 8.35 2pugA1 GLU 213 HA 0.03 0.11 0.40 -0.75 4.29 4.08 2pugA1 GLU 213 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 2pugA1 GLU 213 HB3 0.00 0.02 0.16 -0.04 1.99 2.13 2pugA1 GLU 213 HG2 -0.02 0.01 0.09 -0.04 2.34 2.38 2pugA1 GLU 213 HG3 -0.04 -0.10 0.09 -0.04 2.34 2.24 2pugA1 SER 214 H -0.09 0.05 -0.31 -0.55 8.46 7.56 2pugA1 SER 214 HA 0.05 0.06 0.38 -0.75 4.49 4.23 2pugA1 SER 214 HB2 0.08 0.12 0.08 -0.04 3.95 4.19 2pugA1 SER 214 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 2pugA1 TRP 215 H 0.15 0.48 -0.75 -0.55 7.97 7.30 2pugA1 TRP 215 HA -0.03 0.25 0.95 -0.75 4.62 5.04 2pugA1 TRP 215 HB2 -0.01 0.20 0.08 -0.04 3.23 3.46 2pugA1 TRP 215 HB3 -0.02 -0.14 0.20 -0.04 3.23 3.23 2pugA1 TRP 215 HD1 -0.04 0.28 -0.52 -0.04 7.22 6.90 2pugA1 TRP 215 HE1 -0.09 0.32 0.06 -0.04 10.20 10.45 2pugA1 TRP 215 HE3 -0.02 0.17 -0.07 -0.04 7.59 7.63 2pugA1 TRP 215 HZ2 -0.63 0.06 -0.76 -0.04 7.44 6.07 2pugA1 TRP 215 HZ3 -0.05 -0.11 -0.04 -0.04 7.13 6.89 2pugA1 TRP 215 HH2 -0.46 0.03 -0.29 -0.04 7.19 6.43 2pugA1 ILE 216 H 0.13 0.51 -0.12 -0.55 8.25 8.22 2pugA1 ILE 216 HA 0.03 0.33 1.13 -0.75 4.18 4.92 2pugA1 ILE 216 HB 0.04 -0.02 0.09 -0.04 1.89 1.96 2pugA1 ILE 216 HG12 0.01 -0.01 -0.33 -0.04 1.49 1.12 2pugA1 ILE 216 HG13 0.03 -0.09 -0.05 -0.04 1.21 1.06 2pugA1 ILE 216 HG23 0.11 0.01 -0.16 -0.04 0.93 0.85 2pugA1 ILE 216 HD13 0.03 0.01 0.11 -0.04 0.88 0.99 2pugA1 VAL 217 H -0.04 0.48 0.23 -0.55 8.24 8.37 2pugA1 VAL 217 HA -0.01 0.15 1.07 -0.75 4.13 4.59 2pugA1 VAL 217 HB -0.05 -0.10 0.04 -0.04 2.12 1.97 2pugA1 VAL 217 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.91 2pugA1 VAL 217 HG23 0.01 0.05 -0.32 -0.04 0.95 0.65 2pugA1 GLN 218 H -0.03 0.14 0.12 -0.55 8.47 8.15 2pugA1 GLN 218 HA -0.09 0.05 0.37 -0.75 4.36 3.93 2pugA1 GLN 218 HB2 -0.03 0.02 0.13 -0.04 2.15 2.24 2pugA1 GLN 218 HB3 -0.04 -0.00 -0.12 -0.04 2.02 1.81 2pugA1 GLN 218 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.36 2pugA1 GLN 218 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.25 2pugA1 GLN 218 HE21 -0.08 0.44 -0.18 -0.04 6.97 7.11 2pugA1 GLN 218 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.54 2pugA1 GLY 219 H -0.16 0.51 0.25 -0.55 8.43 8.48 2pugA1 GLY 219 HA2 -0.09 0.20 0.78 -0.51 4.01 4.39 2pugA1 GLY 219 HA3 -0.17 -0.06 0.27 -0.51 4.01 3.54 2pugA1 ASP 220 H -0.09 0.06 0.14 -0.55 8.40 7.96 2pugA1 ASP 220 HA -0.07 0.23 0.85 -0.75 4.63 4.89 2pugA1 ASP 220 HB2 0.07 0.04 0.20 -0.04 2.71 2.97 2pugA1 ASP 220 HB3 0.01 0.15 -0.12 -0.04 2.70 2.71 2pugA1 PHE 221 H -0.27 0.16 -0.01 -0.55 8.34 7.68 2pugA1 PHE 221 HA -0.07 -0.01 0.27 -0.75 4.62 4.06 2pugA1 PHE 221 HB2 -0.02 0.35 0.14 -0.04 3.15 3.58 2pugA1 PHE 221 HB3 -0.08 -0.10 0.12 -0.04 3.06 2.96 2pugA1 PHE 221 HD2 -0.09 -0.01 -0.10 -0.04 7.28 7.03 2pugA1 PHE 221 HE2 -0.15 0.11 -0.11 -0.04 7.38 7.18 2pugA1 PHE 221 HZ -0.17 0.06 -0.30 -0.04 7.32 6.87 2pugA1 GLU 222 H 0.08 0.06 -0.75 -0.55 8.60 7.45 2pugA1 GLU 222 HA 0.09 0.22 0.74 -0.75 4.29 4.59 2pugA1 GLU 222 HB2 0.07 -0.03 0.07 -0.04 2.09 2.15 2pugA1 GLU 222 HB3 0.07 0.03 0.05 -0.04 1.99 2.09 2pugA1 GLU 222 HG2 0.14 0.00 -0.11 -0.04 2.34 2.33 2pugA1 GLU 222 HG3 0.12 0.08 0.01 -0.04 2.34 2.52 2pugA1 PRO 223 HA 0.03 0.08 0.39 -0.51 4.44 4.43 2pugA1 PRO 223 HB2 0.00 0.12 -0.02 -0.04 2.28 2.34 2pugA1 PRO 223 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 2pugA1 PRO 223 HG2 0.01 0.10 0.05 -0.04 2.03 2.14 2pugA1 PRO 223 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 2pugA1 PRO 223 HD2 0.05 0.09 0.01 -0.04 3.68 3.79 2pugA1 PRO 223 HD3 0.06 0.16 0.24 -0.04 3.65 4.07 2pugA1 GLU 224 H 0.02 0.09 -0.31 -0.55 8.60 7.86 2pugA1 GLU 224 HA 0.03 0.14 0.39 -0.75 4.29 4.09 2pugA1 GLU 224 HB2 -0.02 0.06 0.07 -0.04 2.09 2.17 2pugA1 GLU 224 HB3 0.02 -0.08 0.05 -0.04 1.99 1.93 2pugA1 GLU 224 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 2pugA1 GLU 224 HG3 0.04 -0.01 -0.35 -0.04 2.34 1.97 2pugA1 SER 225 H 0.03 0.24 -0.15 -0.55 8.46 8.03 2pugA1 SER 225 HA 0.02 0.13 0.38 -0.75 4.49 4.26 2pugA1 SER 225 HB2 -0.03 0.16 0.14 -0.04 3.95 4.18 2pugA1 SER 225 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 2pugA1 GLY 226 H 0.02 0.20 -0.31 -0.55 8.43 7.78 2pugA1 GLY 226 HA2 -0.05 0.01 0.33 -0.51 4.01 3.79 2pugA1 GLY 226 HA3 -0.01 0.22 0.30 -0.51 4.01 4.02 2pugA1 TYR 227 H 0.13 0.43 -0.14 -0.55 8.29 8.17 2pugA1 TYR 227 HA -0.03 0.19 0.29 -0.75 4.56 4.25 2pugA1 TYR 227 HB2 -0.03 -0.06 0.17 -0.04 3.06 3.10 2pugA1 TYR 227 HB3 -0.02 0.10 0.24 -0.04 2.98 3.26 2pugA1 TYR 227 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.07 2pugA1 TYR 227 HE2 -0.02 0.03 -0.15 -0.04 6.85 6.67 2pugA1 ARG 228 H 0.15 0.48 -0.05 -0.55 8.46 8.48 2pugA1 ARG 228 HA 0.02 0.03 0.32 -0.75 4.34 3.95 2pugA1 ARG 228 HB2 0.04 -0.00 0.12 -0.04 1.90 2.02 2pugA1 ARG 228 HB3 0.02 0.02 -0.05 -0.04 1.80 1.75 2pugA1 ARG 228 HG2 0.05 -0.00 -0.00 -0.04 1.67 1.67 2pugA1 ARG 228 HG3 0.12 0.01 0.02 -0.04 1.67 1.78 2pugA1 ARG 228 HD2 0.12 -0.02 -0.00 -0.04 3.22 3.27 2pugA1 ARG 228 HD3 0.08 0.14 -0.04 -0.04 3.22 3.36 2pugA1 ALA 229 H -0.03 0.52 -0.19 -0.55 8.40 8.15 2pugA1 ALA 229 HA -0.04 0.01 0.34 -0.75 4.34 3.90 2pugA1 ALA 229 HB3 -0.07 -0.00 0.04 -0.04 1.41 1.34 2pugA1 MET 230 H -0.10 0.55 -0.04 -0.55 8.47 8.33 2pugA1 MET 230 HA -0.12 -0.04 0.26 -0.75 4.52 3.87 2pugA1 MET 230 HB2 -0.12 -0.01 0.16 -0.04 2.15 2.14 2pugA1 MET 230 HB3 -0.20 0.05 0.10 -0.04 2.03 1.94 2pugA1 MET 230 HG2 -0.11 0.21 0.06 -0.04 2.63 2.75 2pugA1 MET 230 HG3 -0.13 0.01 -0.12 -0.04 2.56 2.28 2pugA1 MET 230 HE3 -0.09 0.02 -0.16 -0.04 2.10 1.83 2pugA1 GLN 231 H -0.19 0.44 -0.29 -0.55 8.47 7.89 2pugA1 GLN 231 HA -0.13 0.01 0.26 -0.75 4.36 3.74 2pugA1 GLN 231 HB2 -0.25 0.08 0.10 -0.04 2.15 2.04 2pugA1 GLN 231 HB3 -0.08 0.06 0.16 -0.04 2.02 2.12 2pugA1 GLN 231 HG2 -0.06 0.02 -0.12 -0.04 2.40 2.21 2pugA1 GLN 231 HG3 -0.13 0.00 -0.03 -0.04 2.39 2.19 2pugA1 GLN 231 HE21 0.06 -0.08 -0.03 -0.04 6.97 6.87 2pugA1 GLN 231 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 2pugA1 GLN 232 H -0.05 0.63 0.05 -0.55 8.47 8.54 2pugA1 GLN 232 HA -0.01 -0.03 0.32 -0.75 4.36 3.88 2pugA1 GLN 232 HB2 -0.02 0.14 0.20 -0.04 2.15 2.43 2pugA1 GLN 232 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.92 2pugA1 GLN 232 HG2 0.00 -0.02 0.06 -0.04 2.40 2.41 2pugA1 GLN 232 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 2pugA1 GLN 232 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 2pugA1 GLN 232 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.61 2pugA1 ILE 233 H -0.07 0.43 -0.45 -0.55 8.25 7.62 2pugA1 ILE 233 HA 0.01 0.12 0.51 -0.75 4.18 4.07 2pugA1 ILE 233 HB -0.17 0.01 0.07 -0.04 1.89 1.76 2pugA1 ILE 233 HG12 -0.06 0.10 -0.10 -0.04 1.49 1.40 2pugA1 ILE 233 HG13 -0.12 -0.15 -0.25 -0.04 1.21 0.65 2pugA1 ILE 233 HG23 -0.39 -0.02 -0.05 -0.04 0.93 0.43 2pugA1 ILE 233 HD13 -0.08 -0.05 -0.17 -0.04 0.88 0.54 2pugA1 LEU 234 H -0.10 0.62 0.14 -0.55 8.37 8.48 2pugA1 LEU 234 HA -0.08 0.09 0.54 -0.75 4.35 4.14 2pugA1 LEU 234 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2pugA1 LEU 234 HB3 -0.07 -0.02 0.11 -0.04 1.64 1.62 2pugA1 LEU 234 HG -0.12 0.35 0.06 -0.04 1.64 1.89 2pugA1 LEU 234 HD13 -0.09 -0.04 -0.09 -0.04 0.93 0.67 2pugA1 LEU 234 HD23 -0.17 -0.04 -0.11 -0.04 0.89 0.52 2pugA1 SER 235 H -0.02 0.26 -0.92 -0.55 8.46 7.23 2pugA1 SER 235 HA -0.00 0.08 0.71 -0.75 4.49 4.53 2pugA1 SER 235 HB2 -0.02 0.46 -0.12 -0.04 3.95 4.23 2pugA1 SER 235 HB3 0.00 -0.09 0.11 -0.04 3.93 3.92 2pugA1 GLN 236 H 0.04 0.30 -0.66 -0.55 8.47 7.60 2pugA1 GLN 236 HA 0.06 0.07 0.65 -0.75 4.36 4.40 2pugA1 GLN 236 HB2 0.11 -0.15 0.13 -0.04 2.15 2.20 2pugA1 GLN 236 HB3 0.09 0.10 -0.19 -0.04 2.02 1.97 2pugA1 GLN 236 HG2 0.16 0.47 0.09 -0.04 2.40 3.07 2pugA1 GLN 236 HG3 0.28 0.06 -0.11 -0.04 2.39 2.58 2pugA1 GLN 236 HE21 0.14 -0.11 0.07 -0.04 6.97 7.02 2pugA1 GLN 236 HE22 0.10 0.10 0.02 -0.04 7.69 7.87 2pugA1 PRO 237 HA 0.08 0.02 0.36 -0.51 4.44 4.39 2pugA1 PRO 237 HB2 0.10 0.02 0.04 -0.04 2.28 2.40 2pugA1 PRO 237 HB3 0.06 -0.01 0.14 -0.04 2.02 2.18 2pugA1 PRO 237 HG2 0.16 -0.28 0.12 -0.04 2.03 1.99 2pugA1 PRO 237 HG3 0.07 0.02 0.10 -0.04 2.03 2.18 2pugA1 PRO 237 HD2 0.12 0.22 0.07 -0.04 3.68 4.06 2pugA1 PRO 237 HD3 0.07 0.11 0.22 -0.04 3.65 4.01 2pugA1 HIS 238 H 0.25 0.08 -0.07 -0.55 8.41 8.12 2pugA1 HIS 238 HA 0.16 0.12 0.79 -0.75 4.63 4.94 2pugA1 HIS 238 HB2 0.08 -0.06 0.03 -0.04 3.26 3.27 2pugA1 HIS 238 HB3 0.11 -0.04 0.11 -0.04 3.20 3.34 2pugA1 HIS 238 HD2 0.20 0.05 0.09 -0.04 6.97 7.26 2pugA1 HIS 238 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 2pugA1 ARG 239 H 0.24 0.18 0.18 -0.55 8.46 8.51 2pugA1 ARG 239 HA 0.03 0.21 0.95 -0.75 4.34 4.78 2pugA1 ARG 239 HB2 -0.20 -0.02 0.02 -0.04 1.90 1.66 2pugA1 ARG 239 HB3 0.02 0.13 -0.10 -0.04 1.80 1.80 2pugA1 ARG 239 HG2 0.02 -0.09 0.09 -0.04 1.67 1.64 2pugA1 ARG 239 HG3 -0.12 0.26 -0.19 -0.04 1.67 1.59 2pugA1 ARG 239 HD2 -0.04 -0.05 0.01 -0.04 3.22 3.11 2pugA1 ARG 239 HD3 -0.10 -0.07 -0.01 -0.04 3.22 3.01 2pugA1 PRO 240 HA -0.59 -0.00 0.41 -0.51 4.44 3.75 2pugA1 PRO 240 HB2 -0.52 0.02 0.07 -0.04 2.28 1.81 2pugA1 PRO 240 HB3 -1.56 -0.01 -0.26 -0.04 2.02 0.15 2pugA1 PRO 240 HG2 -0.59 0.01 -0.14 -0.04 2.03 1.27 2pugA1 PRO 240 HG3 -0.99 -0.02 -0.03 -0.04 2.03 0.95 2pugA1 PRO 240 HD2 -0.74 0.16 0.08 -0.04 3.68 3.14 2pugA1 PRO 240 HD3 -2.70 0.15 0.10 -0.04 3.65 1.16 2pugA1 THR 241 H -0.08 0.65 0.44 -0.55 8.28 8.75 2pugA1 THR 241 HA -0.03 0.30 0.92 -0.75 4.39 4.82 2pugA1 THR 241 HB 0.11 0.08 0.23 -0.04 4.32 4.70 2pugA1 THR 241 HG23 0.12 0.02 0.16 -0.04 1.22 1.49 2pugA1 ALA 242 H -0.17 0.26 0.19 -0.55 8.40 8.13 2pugA1 ALA 242 HA -0.18 0.18 0.71 -0.75 4.34 4.29 2pugA1 ALA 242 HB3 -0.51 0.01 -0.07 -0.04 1.41 0.80 2pugA1 VAL 243 H -0.10 0.72 0.31 -0.55 8.24 8.63 2pugA1 VAL 243 HA -0.08 0.22 1.10 -0.75 4.13 4.61 2pugA1 VAL 243 HB -0.10 -0.08 -0.08 -0.04 2.12 1.82 2pugA1 VAL 243 HG13 -0.15 -0.03 -0.25 -0.04 0.97 0.50 2pugA1 VAL 243 HG23 -0.17 0.06 -0.29 -0.04 0.95 0.51 2pugA1 PHE 244 H -0.03 0.72 0.29 -0.55 8.34 8.76 2pugA1 PHE 244 HA -0.09 0.21 1.00 -0.75 4.62 4.99 2pugA1 PHE 244 HB2 -0.14 0.03 -0.07 -0.04 3.15 2.93 2pugA1 PHE 244 HB3 -0.60 0.07 0.16 -0.04 3.06 2.64 2pugA1 PHE 244 HD2 -0.58 0.08 -0.11 -0.04 7.28 6.64 2pugA1 PHE 244 HE2 0.02 0.02 -0.29 -0.04 7.38 7.09 2pugA1 PHE 244 HZ 0.21 -0.08 -0.20 -0.04 7.32 7.21 2pugA1 CYS 245 H -0.12 0.90 0.32 -0.55 8.50 9.04 2pugA1 CYS 245 HA -0.41 0.15 0.90 -0.75 4.58 4.46 2pugA1 CYS 245 HB2 -0.12 0.10 -0.06 -0.04 2.97 2.85 2pugA1 CYS 245 HB3 -0.10 -0.08 0.09 -0.04 2.97 2.83 2pugA1 GLY 246 H -0.49 0.90 0.31 -0.55 8.43 8.60 2pugA1 GLY 246 HA2 -0.47 0.07 0.26 -0.51 4.01 3.36 2pugA1 GLY 246 HA3 -0.38 -0.06 0.34 -0.51 4.01 3.39 2pugA1 GLY 247 H -0.13 0.14 -0.34 -0.55 8.43 7.55 2pugA1 GLY 247 HA2 0.07 0.58 0.94 -0.51 4.01 5.09 2pugA1 GLY 247 HA3 0.15 -0.10 0.34 -0.51 4.01 3.89 2pugA1 ASP 248 H 0.06 0.43 0.23 -0.55 8.40 8.57 2pugA1 ASP 248 HA 0.11 0.15 0.40 -0.75 4.63 4.53 2pugA1 ASP 248 HB2 0.05 -0.05 0.15 -0.04 2.71 2.82 2pugA1 ASP 248 HB3 0.03 0.11 0.02 -0.04 2.70 2.81 2pugA1 ILE 249 H 0.11 0.08 -0.12 -0.55 8.25 7.76 2pugA1 ILE 249 HA 0.17 0.17 0.54 -0.75 4.18 4.31 2pugA1 ILE 249 HB 0.09 0.11 0.16 -0.04 1.89 2.21 2pugA1 ILE 249 HG12 0.14 -0.12 0.04 -0.04 1.49 1.51 2pugA1 ILE 249 HG13 0.07 -0.10 0.11 -0.04 1.21 1.26 2pugA1 ILE 249 HG23 0.06 0.01 0.06 -0.04 0.93 1.03 2pugA1 ILE 249 HD13 0.14 0.04 0.04 -0.04 0.88 1.06 2pugA1 MET 250 H 0.07 0.11 -0.28 -0.55 8.47 7.82 2pugA1 MET 250 HA 0.02 -0.00 0.13 -0.75 4.52 3.91 2pugA1 MET 250 HB2 -0.05 0.06 0.05 -0.04 2.15 2.18 2pugA1 MET 250 HB3 -0.07 0.12 -0.14 -0.04 2.03 1.90 2pugA1 MET 250 HG2 -0.04 0.07 -0.30 -0.04 2.63 2.32 2pugA1 MET 250 HG3 -0.01 -0.08 -0.21 -0.04 2.56 2.22 2pugA1 MET 250 HE3 -0.30 0.04 -0.18 -0.04 2.10 1.62 2pugA1 ALA 251 H 0.05 0.42 -0.26 -0.55 8.40 8.07 2pugA1 ALA 251 HA -0.00 0.08 0.34 -0.75 4.34 4.01 2pugA1 ALA 251 HB3 0.11 0.06 0.03 -0.04 1.41 1.56 2pugA1 MET 252 H 0.12 0.46 -0.19 -0.55 8.47 8.32 2pugA1 MET 252 HA -0.20 0.09 0.41 -0.75 4.52 4.06 2pugA1 MET 252 HB2 -0.94 -0.02 0.12 -0.04 2.15 1.27 2pugA1 MET 252 HB3 -0.07 0.02 0.26 -0.04 2.03 2.20 2pugA1 MET 252 HG2 -0.11 -0.01 -0.12 -0.04 2.63 2.35 2pugA1 MET 252 HG3 -0.24 0.02 -0.10 -0.04 2.56 2.20 2pugA1 MET 252 HE3 -0.75 -0.01 -0.02 -0.04 2.10 1.29 2pugA1 GLY 253 H 0.00 0.22 -0.40 -0.55 8.43 7.71 2pugA1 GLY 253 HA2 0.06 0.00 0.31 -0.51 4.01 3.87 2pugA1 GLY 253 HA3 0.05 0.13 0.40 -0.51 4.01 4.08 2pugA1 ALA 254 H -0.01 0.29 -0.25 -0.55 8.40 7.89 2pugA1 ALA 254 HA -0.08 0.12 0.38 -0.75 4.34 4.01 2pugA1 ALA 254 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.34 2pugA1 LEU 255 H -0.01 0.60 -0.10 -0.55 8.37 8.31 2pugA1 LEU 255 HA -0.02 0.04 0.40 -0.75 4.35 4.02 2pugA1 LEU 255 HB2 -0.03 0.04 0.22 -0.04 1.64 1.83 2pugA1 LEU 255 HB3 -0.02 0.04 -0.00 -0.04 1.64 1.61 2pugA1 LEU 255 HG 0.03 0.17 0.11 -0.04 1.64 1.91 2pugA1 LEU 255 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 2pugA1 LEU 255 HD23 0.10 -0.04 -0.13 -0.04 0.89 0.77 2pugA1 CYS 256 H 0.01 0.38 -0.18 -0.55 8.50 8.16 2pugA1 CYS 256 HA 0.03 0.04 0.35 -0.75 4.58 4.24 2pugA1 CYS 256 HB2 0.05 0.01 0.11 -0.04 2.97 3.11 2pugA1 CYS 256 HB3 0.29 0.07 0.11 -0.04 2.97 3.41 2pugA1 ALA 257 H -0.08 0.35 -0.16 -0.55 8.40 7.96 2pugA1 ALA 257 HA -0.29 0.01 0.37 -0.75 4.34 3.67 2pugA1 ALA 257 HB3 -0.66 0.01 0.09 -0.04 1.41 0.80 2pugA1 ALA 258 H -0.10 0.48 -0.19 -0.55 8.40 8.04 2pugA1 ALA 258 HA -0.08 0.04 0.30 -0.75 4.34 3.85 2pugA1 ALA 258 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.33 2pugA1 ASP 259 H -0.02 0.54 -0.08 -0.55 8.40 8.29 2pugA1 ASP 259 HA -0.01 0.17 0.39 -0.75 4.63 4.43 2pugA1 ASP 259 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 2pugA1 ASP 259 HB3 0.01 0.11 0.16 -0.04 2.70 2.94 2pugA1 GLU 260 H -0.00 0.41 -0.42 -0.55 8.60 8.04 2pugA1 GLU 260 HA 0.02 0.04 0.60 -0.75 4.29 4.20 2pugA1 GLU 260 HB2 0.07 0.04 0.14 -0.04 2.09 2.30 2pugA1 GLU 260 HB3 0.07 -0.07 0.08 -0.04 1.99 2.02 2pugA1 GLU 260 HG2 0.05 -0.03 0.03 -0.04 2.34 2.34 2pugA1 GLU 260 HG3 0.06 0.04 -0.03 -0.04 2.34 2.37 2pugA1 MET 261 H -0.03 0.54 -0.13 -0.55 8.47 8.29 2pugA1 MET 261 HA -0.01 0.05 0.59 -0.75 4.52 4.39 2pugA1 MET 261 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.10 2pugA1 MET 261 HB3 -0.03 -0.02 0.12 -0.04 2.03 2.05 2pugA1 MET 261 HG2 -0.07 -0.09 -0.08 -0.04 2.63 2.36 2pugA1 MET 261 HG3 -0.09 0.04 -0.16 -0.04 2.56 2.30 2pugA1 MET 261 HE3 -0.06 0.03 -0.15 -0.04 2.10 1.88 2pugA1 GLY 262 H -0.01 0.30 -0.68 -0.55 8.43 7.50 2pugA1 GLY 262 HA2 -0.00 0.03 0.27 -0.51 4.01 3.81 2pugA1 GLY 262 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 2pugA1 LEU 263 H -0.02 0.58 -0.23 -0.55 8.37 8.15 2pugA1 LEU 263 HA -0.01 0.00 0.62 -0.75 4.35 4.20 2pugA1 LEU 263 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.59 2pugA1 LEU 263 HB3 -0.03 -0.08 -0.20 -0.04 1.64 1.29 2pugA1 LEU 263 HG -0.03 -0.02 -0.04 -0.04 1.64 1.52 2pugA1 LEU 263 HD13 -0.01 0.04 -0.21 -0.04 0.93 0.70 2pugA1 LEU 263 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 2pugA1 ARG 264 H -0.01 0.15 0.11 -0.55 8.46 8.17 2pugA1 ARG 264 HA 0.00 0.24 0.89 -0.75 4.34 4.71 2pugA1 ARG 264 HB2 0.00 0.08 0.08 -0.04 1.90 2.01 2pugA1 ARG 264 HB3 0.01 -0.17 -0.05 -0.04 1.80 1.55 2pugA1 ARG 264 HG2 0.00 0.10 -0.14 -0.04 1.67 1.60 2pugA1 ARG 264 HG3 0.01 -0.00 -0.05 -0.04 1.67 1.58 2pugA1 ARG 264 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.06 2pugA1 ARG 264 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 2pugA1 VAL 265 H 0.01 0.29 0.14 -0.55 8.24 8.12 2pugA1 VAL 265 HA 0.00 0.32 1.01 -0.75 4.13 4.71 2pugA1 VAL 265 HB 0.01 -0.02 0.19 -0.04 2.12 2.26 2pugA1 VAL 265 HG13 0.02 0.04 0.06 -0.04 0.97 1.05 2pugA1 VAL 265 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 2pugA1 PRO 266 HA 0.01 0.54 0.40 -0.51 4.44 4.88 2pugA1 PRO 266 HB2 0.05 -0.03 -0.27 -0.04 2.28 1.98 2pugA1 PRO 266 HB3 0.04 0.19 -0.36 -0.04 2.02 1.84 2pugA1 PRO 266 HG2 0.04 0.01 -0.25 -0.04 2.03 1.79 2pugA1 PRO 266 HG3 0.04 0.11 -0.27 -0.04 2.03 1.87 2pugA1 PRO 266 HD2 0.02 -0.02 0.17 -0.04 3.68 3.81 2pugA1 PRO 266 HD3 0.03 0.24 0.36 -0.04 3.65 4.24 2pugA1 GLN 267 H 0.02 0.09 -0.34 -0.55 8.47 7.69 2pugA1 GLN 267 HA 0.02 0.06 0.30 -0.75 4.36 3.99 2pugA1 GLN 267 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.03 2pugA1 GLN 267 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 2pugA1 GLN 267 HG2 0.01 0.00 -0.02 -0.04 2.40 2.35 2pugA1 GLN 267 HG3 0.02 0.01 -0.02 -0.04 2.39 2.35 2pugA1 GLN 267 HE21 0.02 0.04 -0.03 -0.04 6.97 6.96 2pugA1 GLN 267 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 2pugA1 ASP 268 H 0.01 0.57 -0.03 -0.55 8.40 8.40 2pugA1 ASP 268 HA 0.01 0.13 0.80 -0.75 4.63 4.81 2pugA1 ASP 268 HB2 -0.01 -0.13 0.22 -0.04 2.71 2.74 2pugA1 ASP 268 HB3 -0.01 0.07 0.04 -0.04 2.70 2.76 2pugA1 VAL 269 H -0.01 0.39 0.06 -0.55 8.24 8.13 2pugA1 VAL 269 HA -0.03 0.29 0.85 -0.75 4.13 4.49 2pugA1 VAL 269 HB -0.06 -0.07 -0.28 -0.04 2.12 1.67 2pugA1 VAL 269 HG13 -0.11 0.02 -0.16 -0.04 0.97 0.67 2pugA1 VAL 269 HG23 -0.05 -0.03 -0.24 -0.04 0.95 0.59 2pugA1 SER 270 H -0.05 0.41 0.19 -0.55 8.46 8.47 2pugA1 SER 270 HA 0.00 0.24 0.86 -0.75 4.49 4.84 2pugA1 SER 270 HB2 -0.18 0.23 0.36 -0.04 3.95 4.31 2pugA1 SER 270 HB3 -0.14 -0.10 0.11 -0.04 3.93 3.76 2pugA1 LEU 271 H 0.01 0.76 0.34 -0.55 8.37 8.93 2pugA1 LEU 271 HA -0.01 0.29 1.14 -0.75 4.35 5.01 2pugA1 LEU 271 HB2 -0.01 0.08 -0.20 -0.04 1.64 1.46 2pugA1 LEU 271 HB3 0.02 -0.06 0.05 -0.04 1.64 1.60 2pugA1 LEU 271 HG 0.02 -0.15 -0.22 -0.04 1.64 1.25 2pugA1 LEU 271 HD13 -0.02 -0.07 0.03 -0.04 0.93 0.82 2pugA1 LEU 271 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.67 2pugA1 ILE 272 H 0.07 0.66 0.35 -0.55 8.25 8.78 2pugA1 ILE 272 HA 0.06 0.28 1.04 -0.75 4.18 4.80 2pugA1 ILE 272 HB 0.11 0.02 -0.14 -0.04 1.89 1.85 2pugA1 ILE 272 HG12 0.08 0.07 -0.05 -0.04 1.49 1.55 2pugA1 ILE 272 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.02 2pugA1 ILE 272 HG23 0.28 0.04 -0.01 -0.04 0.93 1.20 2pugA1 ILE 272 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.67 2pugA1 GLY 273 H 0.05 0.52 0.29 -0.55 8.43 8.75 2pugA1 GLY 273 HA2 0.06 0.31 0.85 -0.51 4.01 4.72 2pugA1 GLY 273 HA3 0.06 -0.13 0.29 -0.51 4.01 3.72 2pugA1 TYR 274 H 0.12 0.03 -0.01 -0.55 8.29 7.88 2pugA1 TYR 274 HA 0.06 -0.02 0.71 -0.75 4.56 4.56 2pugA1 TYR 274 HB2 0.21 0.16 -0.38 -0.04 3.06 3.01 2pugA1 TYR 274 HB3 0.02 0.21 -0.07 -0.04 2.98 3.09 2pugA1 TYR 274 HD2 0.18 0.02 -0.27 -0.04 7.15 7.04 2pugA1 TYR 274 HE2 0.07 -0.04 -0.18 -0.04 6.85 6.65 2pugA1 ASP 275 H -0.03 0.94 0.22 -0.55 8.40 8.98 2pugA1 ASP 275 HA 0.15 0.06 0.41 -0.75 4.63 4.50 2pugA1 ASP 275 HB2 0.04 -0.23 0.29 -0.04 2.71 2.77 2pugA1 ASP 275 HB3 0.05 -0.03 0.02 -0.04 2.70 2.69 2pugA1 ASN 276 H -0.02 0.01 -0.07 -0.55 8.53 7.90 2pugA1 ASN 276 HA -0.07 0.04 0.25 -0.75 4.76 4.24 2pugA1 ASN 276 HB2 0.01 -0.00 -0.40 -0.04 2.88 2.44 2pugA1 ASN 276 HB3 0.02 0.13 0.23 -0.04 2.79 3.13 2pugA1 ASN 276 HD21 -0.03 0.05 -0.12 -0.04 7.03 6.89 2pugA1 ASN 276 HD22 -0.06 -0.08 -0.15 -0.04 7.74 7.41 2pugA1 VAL 277 H -0.05 -0.07 -0.01 -0.55 8.24 7.56 2pugA1 VAL 277 HA 0.02 0.17 0.42 -0.75 4.13 3.99 2pugA1 VAL 277 HB -0.01 -0.04 0.07 -0.04 2.12 2.09 2pugA1 VAL 277 HG13 0.06 -0.07 -0.18 -0.04 0.97 0.74 2pugA1 VAL 277 HG23 0.06 0.00 -0.03 -0.04 0.95 0.95 2pugA1 ARG 278 H 0.03 0.14 0.13 -0.55 8.46 8.21 2pugA1 ARG 278 HA 0.02 0.15 0.32 -0.75 4.34 4.08 2pugA1 ARG 278 HB2 0.04 -0.07 0.15 -0.04 1.90 1.98 2pugA1 ARG 278 HB3 0.05 0.08 -0.02 -0.04 1.80 1.87 2pugA1 ARG 278 HG2 0.03 0.04 0.10 -0.04 1.67 1.80 2pugA1 ARG 278 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 2pugA1 ARG 278 HD2 0.04 0.01 0.00 -0.04 3.22 3.24 2pugA1 ARG 278 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 2pugA1 ASN 279 H 0.06 -0.03 -0.37 -0.55 8.53 7.64 2pugA1 ASN 279 HA 0.11 0.36 1.22 -0.75 4.76 5.70 2pugA1 ASN 279 HB2 0.30 0.04 0.15 -0.04 2.88 3.34 2pugA1 ASN 279 HB3 0.22 0.12 -0.07 -0.04 2.79 3.02 2pugA1 ASN 279 HD21 0.10 -0.01 -0.04 -0.04 7.03 7.04 2pugA1 ASN 279 HD22 0.10 0.09 -0.05 -0.04 7.74 7.84 2pugA1 ALA 280 H -0.20 0.62 -0.15 -0.55 8.40 8.12 2pugA1 ALA 280 HA -2.25 0.07 0.38 -0.75 4.34 1.79 2pugA1 ALA 280 HB3 -0.49 -0.02 0.05 -0.04 1.41 0.91 2pugA1 ARG 281 H -0.22 0.15 -0.36 -0.55 8.46 7.47 2pugA1 ARG 281 HA -0.22 0.06 0.44 -0.75 4.34 3.87 2pugA1 ARG 281 HB2 -0.25 0.00 0.03 -0.04 1.90 1.64 2pugA1 ARG 281 HB3 -0.51 0.03 -0.00 -0.04 1.80 1.27 2pugA1 ARG 281 HG2 -0.27 -0.01 0.09 -0.04 1.67 1.44 2pugA1 ARG 281 HG3 -0.29 0.02 -0.01 -0.04 1.67 1.35 2pugA1 ARG 281 HD2 -1.24 -0.00 -0.11 -0.04 3.22 1.82 2pugA1 ARG 281 HD3 -1.15 0.05 -0.59 -0.04 3.22 1.48 2pugA1 TYR 282 H 0.05 0.25 -0.47 -0.55 8.29 7.57 2pugA1 TYR 282 HA 0.07 0.24 0.81 -0.75 4.56 4.93 2pugA1 TYR 282 HB2 0.11 0.01 0.10 -0.04 3.06 3.23 2pugA1 TYR 282 HB3 0.08 0.01 0.16 -0.04 2.98 3.19 2pugA1 TYR 282 HD2 0.03 0.00 0.01 -0.04 7.15 7.15 2pugA1 TYR 282 HE2 0.01 0.01 -0.02 -0.04 6.85 6.82 2pugA1 PHE 283 H 0.21 0.17 -0.66 -0.55 8.34 7.51 2pugA1 PHE 283 HA 0.05 0.02 0.50 -0.75 4.62 4.44 2pugA1 PHE 283 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 2pugA1 PHE 283 HB3 0.02 0.07 -0.03 -0.04 3.06 3.08 2pugA1 PHE 283 HD2 0.04 0.08 -0.15 -0.04 7.28 7.21 2pugA1 PHE 283 HE2 0.03 0.03 -0.13 -0.04 7.38 7.27 2pugA1 PHE 283 HZ 0.03 -0.18 -0.16 -0.04 7.32 6.98 2pugA1 THR 284 H 0.09 0.15 0.02 -0.55 8.28 7.99 2pugA1 THR 284 HA 0.09 0.08 0.79 -0.75 4.39 4.59 2pugA1 THR 284 HB 0.03 -0.05 0.16 -0.04 4.32 4.41 2pugA1 THR 284 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2pugA1 PRO 285 HA 0.06 0.10 0.34 -0.51 4.44 4.43 2pugA1 PRO 285 HB2 0.04 0.02 -0.07 -0.04 2.28 2.22 2pugA1 PRO 285 HB3 0.04 0.06 0.09 -0.04 2.02 2.16 2pugA1 PRO 285 HG2 0.05 -0.10 -0.22 -0.04 2.03 1.71 2pugA1 PRO 285 HG3 0.03 0.28 -0.08 -0.04 2.03 2.22 2pugA1 PRO 285 HD2 0.05 0.01 0.34 -0.04 3.68 4.05 2pugA1 PRO 285 HD3 0.03 0.16 0.07 -0.04 3.65 3.88 2pugA1 ALA 286 H 0.04 0.11 0.08 -0.55 8.40 8.07 2pugA1 ALA 286 HA 0.02 0.15 0.41 -0.75 4.34 4.16 2pugA1 ALA 286 HB3 -0.04 -0.00 0.16 -0.04 1.41 1.48 2pugA1 LEU 287 H -0.06 0.40 0.25 -0.55 8.37 8.41 2pugA1 LEU 287 HA 0.02 0.07 0.49 -0.75 4.35 4.17 2pugA1 LEU 287 HB2 0.06 0.11 0.09 -0.04 1.64 1.85 2pugA1 LEU 287 HB3 -0.29 -0.11 0.09 -0.04 1.64 1.29 2pugA1 LEU 287 HG -0.04 0.13 -0.53 -0.04 1.64 1.16 2pugA1 LEU 287 HD13 0.10 0.01 -0.10 -0.04 0.93 0.90 2pugA1 LEU 287 HD23 -0.04 -0.08 -0.06 -0.04 0.89 0.67 2pugA1 THR 288 H -0.00 0.19 0.29 -0.55 8.28 8.21 2pugA1 THR 288 HA -0.07 0.15 0.66 -0.75 4.39 4.37 2pugA1 THR 288 HB 0.01 0.13 0.24 -0.04 4.32 4.66 2pugA1 THR 288 HG23 -0.14 0.06 -0.05 -0.04 1.22 1.05 2pugA1 THR 289 H -0.11 0.60 0.36 -0.55 8.28 8.58 2pugA1 THR 289 HA -0.05 0.19 0.59 -0.75 4.39 4.36 2pugA1 THR 289 HB -0.05 0.07 -0.49 -0.04 4.32 3.81 2pugA1 THR 289 HG23 -0.09 0.02 -0.25 -0.04 1.22 0.86 2pugA1 ILE 290 H -0.16 0.25 0.00 -0.55 8.25 7.80 2pugA1 ILE 290 HA -0.19 0.23 0.83 -0.75 4.18 4.30 2pugA1 ILE 290 HB -1.19 -0.14 0.13 -0.04 1.89 0.65 2pugA1 ILE 290 HG12 -0.19 -0.03 -0.10 -0.04 1.49 1.12 2pugA1 ILE 290 HG13 -0.28 0.06 -0.05 -0.04 1.21 0.90 2pugA1 ILE 290 HG23 -0.39 0.01 -0.28 -0.04 0.93 0.23 2pugA1 ILE 290 HD13 -0.16 0.01 -0.17 -0.04 0.88 0.51 2pugA1 HIS 291 H -0.01 0.93 0.31 -0.55 8.41 9.10 2pugA1 HIS 291 HA -0.06 0.05 0.48 -0.75 4.63 4.35 2pugA1 HIS 291 HB2 -0.07 -0.02 0.01 -0.04 3.26 3.14 2pugA1 HIS 291 HB3 -0.06 0.14 0.16 -0.04 3.20 3.40 2pugA1 HIS 291 HD2 -0.00 -0.02 -0.31 -0.04 6.97 6.60 2pugA1 HIS 291 HE1 -0.00 -0.12 0.02 -0.04 7.75 7.60 2pugA1 GLN 292 H -0.35 0.51 0.24 -0.55 8.47 8.32 2pugA1 GLN 292 HA -0.05 0.18 0.66 -0.75 4.36 4.39 2pugA1 GLN 292 HB2 0.17 -0.04 0.03 -0.04 2.15 2.27 2pugA1 GLN 292 HB3 0.02 0.03 0.19 -0.04 2.02 2.21 2pugA1 GLN 292 HG2 0.20 -0.09 -0.15 -0.04 2.40 2.32 2pugA1 GLN 292 HG3 0.02 0.12 -0.38 -0.04 2.39 2.11 2pugA1 GLN 292 HE21 0.14 -0.06 -0.04 -0.04 6.97 6.97 2pugA1 GLN 292 HE22 0.34 -0.06 -0.04 -0.04 7.69 7.89 2pugA1 PRO 293 HA 0.10 0.08 0.53 -0.51 4.44 4.64 2pugA1 PRO 293 HB2 0.06 -0.07 0.13 -0.04 2.28 2.35 2pugA1 PRO 293 HB3 0.17 0.08 0.07 -0.04 2.02 2.31 2pugA1 PRO 293 HG2 0.08 -0.05 -0.03 -0.04 2.03 1.99 2pugA1 PRO 293 HG3 0.18 0.28 -0.03 -0.04 2.03 2.42 2pugA1 PRO 293 HD2 0.02 0.06 0.01 -0.04 3.68 3.73 2pugA1 PRO 293 HD3 0.03 0.20 0.09 -0.04 3.65 3.92 2pugA1 LYS 294 H -0.06 0.36 0.24 -0.55 8.42 8.40 2pugA1 LYS 294 HA -0.06 0.13 0.55 -0.75 4.32 4.18 2pugA1 LYS 294 HB2 -0.05 0.03 0.15 -0.04 1.87 1.96 2pugA1 LYS 294 HB3 -0.11 -0.02 0.00 -0.04 1.79 1.62 2pugA1 LYS 294 HG2 -0.16 -0.06 0.00 -0.04 1.46 1.20 2pugA1 LYS 294 HG3 -0.05 0.05 -0.17 -0.04 1.46 1.25 2pugA1 LYS 294 HD2 -0.03 -0.06 0.07 -0.04 1.69 1.62 2pugA1 LYS 294 HD3 0.10 -0.15 0.03 -0.04 1.68 1.62 2pugA1 LYS 294 HE2 -0.05 0.26 0.06 -0.04 2.99 3.22 2pugA1 LYS 294 HE3 -0.17 0.35 0.27 -0.04 2.99 3.40 2pugA1 ASP 295 H 0.01 0.14 0.03 -0.55 8.40 8.05 2pugA1 ASP 295 HA -0.02 0.11 0.37 -0.75 4.63 4.33 2pugA1 ASP 295 HB2 0.02 -0.04 0.10 -0.04 2.71 2.76 2pugA1 ASP 295 HB3 0.00 0.10 0.02 -0.04 2.70 2.78 2pugA1 SER 296 H 0.03 0.09 -0.19 -0.55 8.46 7.84 2pugA1 SER 296 HA 0.01 0.08 0.34 -0.75 4.49 4.17 2pugA1 SER 296 HB2 0.03 0.09 -0.13 -0.04 3.95 3.89 2pugA1 SER 296 HB3 0.03 0.07 0.06 -0.04 3.93 4.05 2pugA1 LEU 297 H -0.01 0.17 -0.73 -0.55 8.37 7.25 2pugA1 LEU 297 HA -0.01 0.05 0.39 -0.75 4.35 4.03 2pugA1 LEU 297 HB2 -0.01 0.28 0.17 -0.04 1.64 2.03 2pugA1 LEU 297 HB3 -0.04 0.05 0.14 -0.04 1.64 1.75 2pugA1 LEU 297 HG -0.02 -0.00 0.01 -0.04 1.64 1.59 2pugA1 LEU 297 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2pugA1 LEU 297 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 2pugA1 GLY 298 H -0.03 0.52 -0.02 -0.55 8.43 8.34 2pugA1 GLY 298 HA2 -0.03 -0.02 0.40 -0.51 4.01 3.85 2pugA1 GLY 298 HA3 -0.04 0.04 0.32 -0.51 4.01 3.81 2pugA1 GLU 299 H -0.01 0.59 0.03 -0.55 8.60 8.66 2pugA1 GLU 299 HA 0.03 0.03 0.29 -0.75 4.29 3.88 2pugA1 GLU 299 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 2pugA1 GLU 299 HB3 -0.00 0.08 0.06 -0.04 1.99 2.09 2pugA1 GLU 299 HG2 0.02 0.01 -0.07 -0.04 2.34 2.25 2pugA1 GLU 299 HG3 0.03 -0.01 -0.51 -0.04 2.34 1.81 2pugA1 THR 300 H 0.01 0.57 -0.31 -0.55 8.28 8.00 2pugA1 THR 300 HA 0.01 0.02 0.39 -0.75 4.39 4.06 2pugA1 THR 300 HB -0.00 0.27 0.16 -0.04 4.32 4.71 2pugA1 THR 300 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 2pugA1 ALA 301 H 0.00 0.48 -0.35 -0.55 8.40 7.99 2pugA1 ALA 301 HA -0.04 0.01 0.43 -0.75 4.34 3.98 2pugA1 ALA 301 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2pugA1 PHE 302 H 0.13 0.60 0.02 -0.55 8.34 8.54 2pugA1 PHE 302 HA -0.10 -0.02 0.26 -0.75 4.62 4.01 2pugA1 PHE 302 HB2 -0.07 -0.04 0.03 -0.04 3.15 3.02 2pugA1 PHE 302 HB3 -0.06 0.10 0.02 -0.04 3.06 3.08 2pugA1 PHE 302 HD2 -0.09 -0.02 -0.20 -0.04 7.28 6.93 2pugA1 PHE 302 HE2 -0.14 0.02 -0.14 -0.04 7.38 7.08 2pugA1 PHE 302 HZ -0.24 0.08 -0.11 -0.04 7.32 7.01 2pugA1 ASN 303 H 0.06 0.44 -0.54 -0.55 8.53 7.94 2pugA1 ASN 303 HA -0.11 0.06 0.51 -0.75 4.76 4.46 2pugA1 ASN 303 HB2 0.01 0.10 0.07 -0.04 2.88 3.02 2pugA1 ASN 303 HB3 -0.01 -0.04 -0.05 -0.04 2.79 2.65 2pugA1 ASN 303 HD21 0.06 -0.06 -0.09 -0.04 7.03 6.90 2pugA1 ASN 303 HD22 0.03 -0.03 -0.11 -0.04 7.74 7.59 2pugA1 MET 304 H -0.06 0.45 -0.06 -0.55 8.47 8.24 2pugA1 MET 304 HA -0.07 0.01 0.34 -0.75 4.52 4.05 2pugA1 MET 304 HB2 -0.08 0.09 0.14 -0.04 2.15 2.26 2pugA1 MET 304 HB3 -0.07 -0.02 -0.04 -0.04 2.03 1.85 2pugA1 MET 304 HG2 -0.04 -0.03 -0.03 -0.04 2.63 2.50 2pugA1 MET 304 HG3 -0.04 0.20 0.07 -0.04 2.56 2.75 2pugA1 MET 304 HE3 -0.03 0.02 -0.27 -0.04 2.10 1.77 2pugA1 LEU 305 H -0.16 0.54 -0.27 -0.55 8.37 7.93 2pugA1 LEU 305 HA -0.15 0.01 0.15 -0.75 4.35 3.60 2pugA1 LEU 305 HB2 -0.18 -0.00 -0.06 -0.04 1.64 1.35 2pugA1 LEU 305 HB3 -0.42 0.14 -0.03 -0.04 1.64 1.29 2pugA1 LEU 305 HG -0.25 0.06 -0.25 -0.04 1.64 1.16 2pugA1 LEU 305 HD13 -0.12 -0.00 -0.20 -0.04 0.93 0.57 2pugA1 LEU 305 HD23 -0.14 -0.04 -0.28 -0.04 0.89 0.39 2pugA1 LEU 306 H -0.43 0.50 -0.22 -0.55 8.37 7.66 2pugA1 LEU 306 HA -0.38 -0.00 0.35 -0.75 4.35 3.57 2pugA1 LEU 306 HB2 -0.44 0.13 0.21 -0.04 1.64 1.50 2pugA1 LEU 306 HB3 -0.19 -0.02 0.02 -0.04 1.64 1.41 2pugA1 LEU 306 HG -0.20 -0.04 0.02 -0.04 1.64 1.38 2pugA1 LEU 306 HD13 -0.92 0.01 -0.02 -0.04 0.93 -0.05 2pugA1 LEU 306 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 2pugA1 ASP 307 H -0.14 0.62 -0.08 -0.55 8.40 8.25 2pugA1 ASP 307 HA -0.06 -0.11 0.35 -0.75 4.63 4.05 2pugA1 ASP 307 HB2 -0.06 -0.04 0.09 -0.04 2.71 2.66 2pugA1 ASP 307 HB3 -0.07 0.18 0.18 -0.04 2.70 2.95 2pugA1 ARG 308 H -0.09 0.64 -0.12 -0.55 8.46 8.34 2pugA1 ARG 308 HA -0.04 -0.20 0.29 -0.75 4.34 3.64 2pugA1 ARG 308 HB2 -0.08 0.02 0.03 -0.04 1.90 1.83 2pugA1 ARG 308 HB3 -0.06 0.05 -0.07 -0.04 1.80 1.68 2pugA1 ARG 308 HG2 -0.02 0.34 0.02 -0.04 1.67 1.97 2pugA1 ARG 308 HG3 -0.03 -0.12 -0.10 -0.04 1.67 1.38 2pugA1 ARG 308 HD2 -0.06 -0.11 -0.12 -0.04 3.22 2.89 2pugA1 ARG 308 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2pugA1 ILE 309 H -0.11 0.46 -0.38 -0.55 8.25 7.67 2pugA1 ILE 309 HA -0.04 0.06 0.45 -0.75 4.18 3.90 2pugA1 ILE 309 HB -0.15 0.05 0.30 -0.04 1.89 2.05 2pugA1 ILE 309 HG12 -0.04 0.04 -0.03 -0.04 1.49 1.43 2pugA1 ILE 309 HG13 -0.08 0.00 0.01 -0.04 1.21 1.10 2pugA1 ILE 309 HG23 -0.01 -0.04 -0.04 -0.04 0.93 0.79 2pugA1 ILE 309 HD13 -0.23 -0.04 -0.32 -0.04 0.88 0.26 2pugA1 VAL 310 H -0.07 0.42 0.20 -0.55 8.24 8.24 2pugA1 VAL 310 HA -0.03 0.04 0.45 -0.75 4.13 3.85 2pugA1 VAL 310 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 2pugA1 VAL 310 HG13 -0.06 -0.03 0.02 -0.04 0.97 0.86 2pugA1 VAL 310 HG23 -0.02 -0.03 -0.09 -0.04 0.95 0.78 2pugA1 ASN 311 H -0.04 0.11 0.09 -0.55 8.53 8.14 2pugA1 ASN 311 HA -0.01 -0.00 0.35 -0.75 4.76 4.34 2pugA1 ASN 311 HB2 -0.03 0.04 0.04 -0.04 2.88 2.89 2pugA1 ASN 311 HB3 -0.01 -0.07 0.12 -0.04 2.79 2.79 2pugA1 ASN 311 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.94 2pugA1 ASN 311 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2pugA1 LYS 312 H -0.02 0.36 -1.26 -0.55 8.42 6.95 2pugA1 LYS 312 HA -0.01 0.39 0.42 -0.75 4.32 4.36 2pugA1 LYS 312 HB2 0.00 -0.07 -0.09 -0.04 1.87 1.67 2pugA1 LYS 312 HB3 0.01 -0.12 0.21 -0.04 1.79 1.85 2pugA1 LYS 312 HG2 0.00 0.30 0.21 -0.04 1.46 1.94 2pugA1 LYS 312 HG3 0.00 0.00 0.08 -0.04 1.46 1.51 2pugA1 LYS 312 HD2 0.02 -0.03 0.09 -0.04 1.69 1.72 2pugA1 LYS 312 HD3 0.01 -0.13 0.06 -0.04 1.68 1.59 2pugA1 LYS 312 HE2 0.02 0.15 0.11 -0.04 2.99 3.23 2pugA1 LYS 312 HE3 0.02 -0.04 0.08 -0.04 2.99 3.01 2pugA1 ARG 313 H -0.02 0.09 -0.19 -0.55 8.46 7.78 2pugA1 ARG 313 HA -0.00 0.02 0.55 -0.75 4.34 4.15 2pugA1 ARG 313 HB2 -0.02 -0.01 -0.07 -0.04 1.90 1.76 2pugA1 ARG 313 HB3 -0.02 -0.04 -0.05 -0.04 1.80 1.64 2pugA1 ARG 313 HG2 -0.01 0.14 -0.26 -0.04 1.67 1.50 2pugA1 ARG 313 HG3 -0.00 -0.22 0.10 -0.04 1.67 1.51 2pugA1 ARG 313 HD2 -0.01 0.13 -0.02 -0.04 3.22 3.28 2pugA1 ARG 313 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.08 2pugA1 GLU 314 H 0.01 -0.02 0.23 -0.55 8.60 8.27 2pugA1 GLU 314 HA 0.02 0.27 0.84 -0.75 4.29 4.67 2pugA1 GLU 314 HB2 0.01 -0.09 0.13 -0.04 2.09 2.09 2pugA1 GLU 314 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 2pugA1 GLU 314 HG2 0.02 0.19 -0.15 -0.04 2.34 2.35 2pugA1 GLU 314 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 2pugA1 GLU 315 H 0.01 -0.06 0.12 -0.55 8.60 8.13 2pugA1 GLU 315 HA 0.02 0.23 0.87 -0.75 4.29 4.66 2pugA1 GLU 315 HB2 0.01 0.05 0.02 -0.04 2.09 2.13 2pugA1 GLU 315 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 2pugA1 GLU 315 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2pugA1 GLU 315 HG3 0.01 -0.13 0.08 -0.04 2.34 2.26 2pugA1 PRO 316 HA -0.01 0.05 0.25 -0.51 4.44 4.22 2pugA1 PRO 316 HB2 0.01 -0.09 -0.02 -0.04 2.28 2.14 2pugA1 PRO 316 HB3 0.01 0.19 0.19 -0.04 2.02 2.36 2pugA1 PRO 316 HG2 0.02 -0.08 0.08 -0.04 2.03 2.01 2pugA1 PRO 316 HG3 0.03 0.04 0.19 -0.04 2.03 2.24 2pugA1 PRO 316 HD2 0.02 -0.02 0.29 -0.04 3.68 3.94 2pugA1 PRO 316 HD3 0.04 0.31 0.30 -0.04 3.65 4.26 2pugA1 GLN 317 H -0.02 0.30 0.28 -0.55 8.47 8.49 2pugA1 GLN 317 HA -0.00 0.10 0.72 -0.75 4.36 4.42 2pugA1 GLN 317 HB2 -0.01 0.21 -0.29 -0.04 2.15 2.02 2pugA1 GLN 317 HB3 -0.03 -0.09 -0.02 -0.04 2.02 1.84 2pugA1 GLN 317 HG2 -0.02 -0.06 -0.14 -0.04 2.40 2.15 2pugA1 GLN 317 HG3 -0.01 -0.03 0.13 -0.04 2.39 2.44 2pugA1 GLN 317 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 2pugA1 GLN 317 HE22 -0.02 -0.06 -0.07 -0.04 7.69 7.50 2pugA1 SER 318 H -0.00 0.28 0.22 -0.55 8.46 8.41 2pugA1 SER 318 HA -0.01 0.40 1.11 -0.75 4.49 5.24 2pugA1 SER 318 HB2 0.01 -0.06 -0.07 -0.04 3.95 3.78 2pugA1 SER 318 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 2pugA1 ILE 319 H -0.01 0.55 0.45 -0.55 8.25 8.69 2pugA1 ILE 319 HA -0.00 0.18 1.11 -0.75 4.18 4.71 2pugA1 ILE 319 HB -0.02 -0.05 0.09 -0.04 1.89 1.87 2pugA1 ILE 319 HG12 -0.00 0.06 -0.01 -0.04 1.49 1.50 2pugA1 ILE 319 HG13 -0.01 -0.10 -0.59 -0.04 1.21 0.46 2pugA1 ILE 319 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.83 2pugA1 ILE 319 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 2pugA1 GLU 320 H -0.00 0.16 0.18 -0.55 8.60 8.40 2pugA1 GLU 320 HA -0.06 0.18 0.88 -0.75 4.29 4.54 2pugA1 GLU 320 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2pugA1 GLU 320 HB3 -0.19 0.09 0.04 -0.04 1.99 1.89 2pugA1 GLU 320 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.25 2pugA1 GLU 320 HG3 0.00 -0.00 0.00 -0.04 2.34 2.30 2pugA1 VAL 321 H -0.18 0.62 0.41 -0.55 8.24 8.54 2pugA1 VAL 321 HA -0.04 0.14 0.76 -0.75 4.13 4.24 2pugA1 VAL 321 HB -0.03 0.02 -0.17 -0.04 2.12 1.90 2pugA1 VAL 321 HG13 -0.03 0.06 -0.14 -0.04 0.97 0.82 2pugA1 VAL 321 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 2pugA1 HIS 322 H 0.09 0.12 0.11 -0.55 8.41 8.18 2pugA1 HIS 322 HA 0.07 0.35 1.20 -0.75 4.63 5.50 2pugA1 HIS 322 HB2 0.04 -0.06 0.03 -0.04 3.26 3.23 2pugA1 HIS 322 HB3 0.05 0.14 -0.06 -0.04 3.20 3.29 2pugA1 HIS 322 HD2 0.03 -0.01 -0.25 -0.04 6.97 6.69 2pugA1 HIS 322 HE1 0.04 -0.07 -0.02 -0.04 7.75 7.65 2pugA1 PRO 323 HA 0.10 0.27 0.59 -0.51 4.44 4.89 2pugA1 PRO 323 HB2 0.04 -0.06 -0.10 -0.04 2.28 2.13 2pugA1 PRO 323 HB3 0.16 -0.06 0.02 -0.04 2.02 2.10 2pugA1 PRO 323 HG2 0.16 -0.02 -0.06 -0.04 2.03 2.06 2pugA1 PRO 323 HG3 0.19 0.19 0.07 -0.04 2.03 2.44 2pugA1 PRO 323 HD2 0.30 0.07 0.18 -0.04 3.68 4.19 2pugA1 PRO 323 HD3 0.12 0.33 0.32 -0.04 3.65 4.38 2pugA1 ARG 324 H 0.07 0.45 0.31 -0.55 8.46 8.74 2pugA1 ARG 324 HA 0.02 0.14 0.72 -0.75 4.34 4.46 2pugA1 ARG 324 HB2 -0.00 0.02 0.08 -0.04 1.90 1.96 2pugA1 ARG 324 HB3 0.05 0.10 -0.26 -0.04 1.80 1.65 2pugA1 ARG 324 HG2 0.07 -0.08 0.06 -0.04 1.67 1.68 2pugA1 ARG 324 HG3 -0.04 0.09 -0.37 -0.04 1.67 1.32 2pugA1 ARG 324 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 2pugA1 ARG 324 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 2pugA1 LEU 325 H -0.05 0.18 0.13 -0.55 8.37 8.08 2pugA1 LEU 325 HA -0.14 0.02 0.54 -0.75 4.35 4.01 2pugA1 LEU 325 HB2 -0.11 -0.00 0.04 -0.04 1.64 1.52 2pugA1 LEU 325 HB3 -0.11 0.03 0.03 -0.04 1.64 1.56 2pugA1 LEU 325 HG -0.33 0.04 -0.14 -0.04 1.64 1.17 2pugA1 LEU 325 HD13 -0.45 -0.00 -0.27 -0.04 0.93 0.16 2pugA1 LEU 325 HD23 -0.32 -0.07 -0.15 -0.04 0.89 0.31 2pugA1 ILE 326 H -0.15 0.62 0.33 -0.55 8.25 8.50 2pugA1 ILE 326 HA -0.10 0.19 0.92 -0.75 4.18 4.43 2pugA1 ILE 326 HB -0.09 -0.13 0.26 -0.04 1.89 1.88 2pugA1 ILE 326 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.35 2pugA1 ILE 326 HG13 -0.02 -0.11 -0.08 -0.04 1.21 0.96 2pugA1 ILE 326 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.62 2pugA1 ILE 326 HD13 -0.10 0.05 -0.10 -0.04 0.88 0.69 2pugA1 GLU 327 H -0.09 0.21 0.07 -0.55 8.60 8.25 2pugA1 GLU 327 HA -0.14 0.01 0.68 -0.75 4.29 4.09 2pugA1 GLU 327 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.15 2pugA1 GLU 327 HB3 0.01 0.13 -0.00 -0.04 1.99 2.08 2pugA1 GLU 327 HG2 0.06 0.03 -0.04 -0.04 2.34 2.34 2pugA1 GLU 327 HG3 -0.23 -0.07 -0.12 -0.04 2.34 1.88 2pugA1 ARG 328 H -0.05 -0.03 0.12 -0.55 8.46 7.95 2pugA1 ARG 328 HA -0.04 0.23 0.80 -0.75 4.34 4.58 2pugA1 ARG 328 HB2 -0.07 0.07 -0.55 -0.04 1.90 1.31 2pugA1 ARG 328 HB3 -0.04 -0.00 -0.38 -0.04 1.80 1.34 2pugA1 ARG 328 HG2 -0.09 -0.12 -0.27 -0.04 1.67 1.16 2pugA1 ARG 328 HG3 -0.06 0.06 -0.04 -0.04 1.67 1.58 2pugA1 ARG 328 HD2 -0.12 -0.03 -0.09 -0.04 3.22 2.95 2pugA1 ARG 328 HD3 -0.09 0.03 -0.28 -0.04 3.22 2.84 2pugA1 ARG 329 H -0.00 0.73 0.18 -0.55 8.46 8.81 2pugA1 ARG 329 HA 0.03 0.27 1.03 -0.75 4.34 4.92 2pugA1 ARG 329 HB2 0.02 -0.05 0.11 -0.04 1.90 1.93 2pugA1 ARG 329 HB3 0.02 0.04 0.19 -0.04 1.80 2.01 2pugA1 ARG 329 HG2 -0.00 -0.13 -0.82 -0.04 1.67 0.68 2pugA1 ARG 329 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.55 2pugA1 ARG 329 HD2 0.01 0.08 -0.06 -0.04 3.22 3.20 2pugA1 ARG 329 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2pugA1 SER 330 H 0.03 -0.06 0.16 -0.55 8.46 8.04 2pugA1 SER 330 HA 0.04 0.30 0.86 -0.75 4.49 4.93 2pugA1 SER 330 HB2 0.04 -0.03 0.26 -0.04 3.95 4.18 2pugA1 SER 330 HB3 0.05 0.06 -0.06 -0.04 3.93 3.93 2pugA1 VAL 331 H 0.08 0.11 -0.14 -0.55 8.24 7.74 2pugA1 VAL 331 HA 0.07 0.16 1.08 -0.75 4.13 4.69 2pugA1 VAL 331 HB 0.25 -0.06 -0.03 -0.04 2.12 2.23 2pugA1 VAL 331 HG13 0.10 0.02 -0.22 -0.04 0.97 0.84 2pugA1 VAL 331 HG23 0.14 -0.03 -0.28 -0.04 0.95 0.74 2pugA1 ALA 332 H 0.14 0.26 0.12 -0.55 8.40 8.37 2pugA1 ALA 332 HA 0.06 0.12 0.85 -0.75 4.34 4.62 2pugA1 ALA 332 HB3 0.06 0.03 -0.12 -0.04 1.41 1.34 2pugA1 ASP 333 H 0.01 0.04 0.12 -0.55 8.40 8.03 2pugA1 ASP 333 HA -0.06 0.16 0.49 -0.75 4.63 4.46 2pugA1 ASP 333 HB2 -0.02 -0.07 0.13 -0.04 2.71 2.71 2pugA1 ASP 333 HB3 -0.05 0.09 0.12 -0.04 2.70 2.82 2pugA1 GLY 334 H -0.27 0.77 0.27 -0.55 8.43 8.65 2pugA1 GLY 334 HA2 -0.35 0.21 0.67 -0.51 4.01 4.04 2pugA1 GLY 334 HA3 -0.73 -0.07 -0.13 -0.51 4.01 2.58 2pugA1 PRO 335 HA -0.14 0.05 0.41 -0.51 4.44 4.25 2pugA1 PRO 335 HB2 -0.64 0.04 0.07 -0.04 2.28 1.71 2pugA1 PRO 335 HB3 -0.34 -0.00 0.13 -0.04 2.02 1.77 2pugA1 PRO 335 HG2 0.05 -0.01 0.15 -0.04 2.03 2.17 2pugA1 PRO 335 HG3 -0.05 0.07 0.14 -0.04 2.03 2.14 2pugA1 PRO 335 HD2 0.04 0.13 0.24 -0.04 3.68 4.04 2pugA1 PRO 335 HD3 -0.07 0.19 0.23 -0.04 3.65 3.96 2pugA1 PHE 336 H 0.26 0.62 -0.12 -0.55 8.34 8.55 2pugA1 PHE 336 HA 0.06 0.21 1.09 -0.75 4.62 5.23 2pugA1 PHE 336 HB2 -0.03 0.04 -0.06 -0.04 3.15 3.06 2pugA1 PHE 336 HB3 -0.01 0.05 0.12 -0.04 3.06 3.18 2pugA1 PHE 336 HD2 -0.12 0.24 0.03 -0.04 7.28 7.39 2pugA1 PHE 336 HE2 -0.07 -0.06 -0.00 -0.04 7.38 7.21 2pugA1 PHE 336 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.20 2pugA1 ARG 337 H 0.04 0.51 -0.16 -0.55 8.46 8.30 2pugA1 ARG 337 HA 0.04 0.09 0.09 -0.75 4.34 3.80 2pugA1 ARG 337 HB2 -0.03 0.17 0.18 -0.04 1.90 2.18 2pugA1 ARG 337 HB3 -0.01 -0.09 0.04 -0.04 1.80 1.71 2pugA1 ARG 337 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 2pugA1 ARG 337 HG3 -0.04 0.10 -0.09 -0.04 1.67 1.59 2pugA1 ARG 337 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2pugA1 ARG 337 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 2pugA1 ASP 338 H 0.06 0.12 -0.19 -0.55 8.40 7.85 2pugA1 ASP 338 HA -0.04 0.04 0.30 -0.75 4.63 4.18 2pugA1 ASP 338 HB2 -0.17 0.04 0.02 -0.04 2.71 2.57 2pugA1 ASP 338 HB3 -0.22 -0.03 0.03 -0.04 2.70 2.44 2pugA1 TYR 339 H 0.39 0.25 -0.44 -0.55 8.29 7.93 2pugA1 TYR 339 HA 0.02 0.03 0.63 -0.75 4.56 4.48 2pugA1 TYR 339 HB2 0.13 0.11 0.22 -0.04 3.06 3.48 2pugA1 TYR 339 HB3 0.07 -0.04 0.10 -0.04 2.98 3.07 2pugA1 TYR 339 HD2 0.01 -0.00 -0.00 -0.04 7.15 7.11 2pugA1 TYR 339 HE2 -0.06 0.02 0.02 -0.04 6.85 6.79 2pugA1 ARG 340 H 0.04 0.20 -0.07 -0.55 8.46 8.07 2pugA1 ARG 340 HA 0.06 0.12 0.45 -0.75 4.34 4.22 2pugA1 ARG 340 HB2 0.03 0.10 -0.09 -0.04 1.90 1.91 2pugA1 ARG 340 HB3 0.02 -0.09 0.03 -0.04 1.80 1.72 2pugA1 ARG 340 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 2pugA1 ARG 340 HG3 0.11 0.20 -0.60 -0.04 1.67 1.34 2pugA1 ARG 340 HD2 0.03 -0.00 -0.14 -0.04 3.22 3.06 2pugA1 ARG 340 HD3 0.02 0.06 -0.09 -0.04 3.22 3.17