============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 3 0.840 44.474 41.774 14.116 -99.200 -91.000 TRP 8 1.040 37.078 31.422 13.844 -99.200 -91.000 TRP6 8 1.020 35.519 30.012 14.915 -99.200 -91.000 HIS 11 0.900 37.027 40.084 24.671 -99.200 -91.000 PHE 24 1.000 45.371 39.975 8.109 -99.200 -91.000 HIS 26 0.900 48.309 30.792 5.996 -99.200 -91.000 HIS 34 0.900 43.770 30.101 22.456 -99.200 -91.000 HIS 48 0.900 38.926 21.099 35.587 -99.200 -91.000 HIS 56 0.900 41.381 37.716 29.423 -99.200 -91.000 PHE 67 1.000 46.279 31.494 20.153 -99.200 -91.000 TYR 68 0.840 55.049 30.651 22.464 -99.200 -91.000 TYR 81 0.840 56.295 40.623 16.469 -99.200 -91.000 PHE 82 1.000 47.828 43.730 17.600 -99.200 -91.000 TYR 87 0.840 46.031 34.085 24.850 -99.200 -91.000 PHE 88 1.000 50.711 32.753 23.908 -99.200 -91.000 TYR 96 0.840 41.582 25.328 32.964 -99.200 -91.000 HIS 100 0.900 53.319 15.355 40.977 -99.200 -91.000 HIS 115 0.900 62.675 24.715 37.496 -99.200 -91.000 TYR 116 0.840 55.672 24.571 37.301 -99.200 -91.000 TYR 126 0.840 42.512 20.145 36.310 -99.200 -91.000 TRP 128 1.040 43.923 29.697 38.301 -99.200 -91.000 TRP6 128 1.020 42.890 29.714 36.187 -99.200 -91.000 PHE 129 1.000 50.874 25.311 36.702 -99.200 -91.000 TYR 134 0.840 54.246 34.919 19.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pocA1 ILE 1 HA 0.09 -0.07 0.18 -0.75 4.18 3.64 1pocA1 ILE 1 HB 0.14 -0.00 0.04 -0.04 1.89 2.03 1pocA1 ILE 1 HG12 0.11 -0.01 -0.04 -0.04 1.49 1.51 1pocA1 ILE 1 HG13 0.14 0.00 -0.18 -0.04 1.21 1.14 1pocA1 ILE 1 HG23 0.22 -0.02 -0.11 -0.04 0.93 0.97 1pocA1 ILE 1 HD13 0.07 -0.02 0.03 -0.04 0.88 0.91 1pocA1 ILE 2 H 0.09 0.16 0.05 -0.55 8.25 7.99 1pocA1 ILE 2 HA 0.14 0.34 0.76 -0.75 4.18 4.67 1pocA1 ILE 2 HB 0.04 -0.07 -0.07 -0.04 1.89 1.75 1pocA1 ILE 2 HG12 0.02 -0.06 -0.58 -0.04 1.49 0.83 1pocA1 ILE 2 HG13 0.08 0.15 -0.61 -0.04 1.21 0.80 1pocA1 ILE 2 HG23 0.06 -0.06 -0.43 -0.04 0.93 0.46 1pocA1 ILE 2 HD13 -0.01 -0.01 -0.36 -0.04 0.88 0.46 1pocA1 TYR 3 H 0.27 0.72 0.16 -0.55 8.29 8.89 1pocA1 TYR 3 HA 0.10 0.10 0.45 -0.75 4.56 4.45 1pocA1 TYR 3 HB2 0.18 0.04 0.03 -0.04 3.06 3.27 1pocA1 TYR 3 HB3 0.15 -0.11 0.12 -0.04 2.98 3.10 1pocA1 TYR 3 HD2 0.14 -0.07 -0.08 -0.04 7.15 7.11 1pocA1 TYR 3 HE2 -0.26 -0.09 -0.02 -0.04 6.85 6.43 1pocA1 PRO 4 HA -0.10 0.01 0.47 -0.51 4.44 4.30 1pocA1 PRO 4 HB2 -0.18 -0.01 0.03 -0.04 2.28 2.08 1pocA1 PRO 4 HB3 -0.10 0.04 0.13 -0.04 2.02 2.04 1pocA1 PRO 4 HG2 -0.16 0.00 0.11 -0.04 2.03 1.94 1pocA1 PRO 4 HG3 -0.07 0.08 0.13 -0.04 2.03 2.13 1pocA1 PRO 4 HD2 -0.22 0.04 0.23 -0.04 3.68 3.68 1pocA1 PRO 4 HD3 0.00 0.37 0.35 -0.04 3.65 4.33 1pocA1 GLY 5 H -0.10 0.21 0.23 -0.55 8.43 8.22 1pocA1 GLY 5 HA2 -0.29 -0.03 0.38 -0.51 4.01 3.56 1pocA1 GLY 5 HA3 -0.25 0.18 0.75 -0.51 4.01 4.17 1pocA1 THR 6 H 0.05 0.55 0.12 -0.55 8.28 8.45 1pocA1 THR 6 HA 0.17 -0.02 0.76 -0.75 4.39 4.55 1pocA1 THR 6 HB 0.29 -0.21 0.16 -0.04 4.32 4.52 1pocA1 THR 6 HG23 0.47 0.04 -0.23 -0.04 1.22 1.46 1pocA1 LEU 7 H 0.23 0.03 0.16 -0.55 8.37 8.24 1pocA1 LEU 7 HA -0.07 0.30 0.77 -0.75 4.35 4.60 1pocA1 LEU 7 HB2 -0.01 0.05 -0.07 -0.04 1.64 1.57 1pocA1 LEU 7 HB3 -0.41 -0.01 -0.14 -0.04 1.64 1.04 1pocA1 LEU 7 HG 0.03 -0.18 -0.38 -0.04 1.64 1.08 1pocA1 LEU 7 HD13 -0.01 0.01 -0.29 -0.04 0.93 0.59 1pocA1 LEU 7 HD23 -0.07 0.09 -0.21 -0.04 0.89 0.66 1pocA1 TRP 8 H 0.35 -0.18 0.10 -0.55 7.97 7.70 1pocA1 TRP 8 HA 0.04 0.31 0.94 -0.75 4.62 5.15 1pocA1 TRP 8 HB2 0.06 -0.07 -0.05 -0.04 3.23 3.12 1pocA1 TRP 8 HB3 0.02 0.17 -0.13 -0.04 3.23 3.25 1pocA1 TRP 8 HD1 0.05 -0.28 0.02 -0.04 7.22 6.97 1pocA1 TRP 8 HE1 0.02 0.72 0.09 -0.04 10.20 10.99 1pocA1 TRP 8 HE3 0.00 0.07 -0.03 -0.04 7.59 7.59 1pocA1 TRP 8 HZ2 0.01 0.05 -0.07 -0.04 7.44 7.40 1pocA1 TRP 8 HZ3 0.00 0.03 -0.07 -0.04 7.13 7.05 1pocA1 TRP 8 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.10 1pocA1 CYS 9 H 0.26 -0.14 -0.05 -0.55 8.50 8.01 1pocA1 CYS 9 HA 0.16 0.15 0.61 -0.75 4.58 4.75 1pocA1 CYS 9 HB2 0.30 -0.05 0.16 -0.04 2.97 3.33 1pocA1 CYS 9 HB3 0.18 0.07 0.02 -0.04 2.97 3.19 1pocA1 GLY 10 H 0.07 0.32 0.28 -0.55 8.43 8.55 1pocA1 GLY 10 HA2 -0.02 -0.09 0.30 -0.51 4.01 3.70 1pocA1 GLY 10 HA3 0.10 0.44 0.84 -0.51 4.01 4.88 1pocA1 HIS 11 H 0.09 0.38 0.15 -0.55 8.41 8.48 1pocA1 HIS 11 HA 0.05 -0.10 0.46 -0.75 4.63 4.28 1pocA1 HIS 11 HB2 0.03 0.09 0.11 -0.04 3.26 3.45 1pocA1 HIS 11 HB3 0.04 -0.06 0.02 -0.04 3.20 3.15 1pocA1 HIS 11 HD2 0.08 -0.02 0.11 -0.04 6.97 7.09 1pocA1 HIS 11 HE1 0.03 -0.05 0.03 -0.04 7.75 7.71 1pocA1 GLY 12 H 0.08 0.02 0.26 -0.55 8.43 8.25 1pocA1 GLY 12 HA2 0.06 -0.02 0.36 -0.51 4.01 3.89 1pocA1 GLY 12 HA3 0.04 0.01 0.47 -0.51 4.01 4.01 1pocA1 ASN 13 H -0.07 0.26 0.24 -0.55 8.53 8.42 1pocA1 ASN 13 HA -0.17 0.20 0.57 -0.75 4.76 4.60 1pocA1 ASN 13 HB2 -1.20 -0.06 0.07 -0.04 2.88 1.66 1pocA1 ASN 13 HB3 -0.20 0.09 -0.22 -0.04 2.79 2.42 1pocA1 ASN 13 HD21 -0.12 0.01 -0.07 -0.04 7.03 6.81 1pocA1 ASN 13 HD22 -0.04 -0.02 -0.10 -0.04 7.74 7.54 1pocA1 LYS 14 H -0.35 0.66 0.21 -0.55 8.42 8.38 1pocA1 LYS 14 HA -0.16 0.22 0.80 -0.75 4.32 4.42 1pocA1 LYS 14 HB2 -0.09 -0.02 0.14 -0.04 1.87 1.85 1pocA1 LYS 14 HB3 -0.09 0.05 -0.11 -0.04 1.79 1.60 1pocA1 LYS 14 HG2 -0.12 0.06 0.02 -0.04 1.46 1.38 1pocA1 LYS 14 HG3 -0.12 -0.08 -0.02 -0.04 1.46 1.20 1pocA1 LYS 14 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.59 1pocA1 LYS 14 HD3 -0.03 0.03 -0.08 -0.04 1.68 1.56 1pocA1 LYS 14 HE2 -0.06 -0.07 -0.03 -0.04 2.99 2.79 1pocA1 LYS 14 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1pocA1 SER 15 H -0.57 0.11 -0.13 -0.55 8.46 7.32 1pocA1 SER 15 HA -0.22 0.00 0.51 -0.75 4.49 4.03 1pocA1 SER 15 HB2 -0.97 -0.03 -0.02 -0.04 3.95 2.89 1pocA1 SER 15 HB3 -0.84 0.06 -0.03 -0.04 3.93 3.08 1pocA1 SER 16 H -0.06 0.05 0.15 -0.55 8.46 8.06 1pocA1 SER 16 HA -0.06 0.22 0.63 -0.75 4.49 4.53 1pocA1 SER 16 HB2 -0.02 0.02 0.09 -0.04 3.95 4.00 1pocA1 SER 16 HB3 -0.04 0.04 0.04 -0.04 3.93 3.93 1pocA1 GLY 17 H 0.01 0.07 0.01 -0.55 8.43 7.98 1pocA1 GLY 17 HA2 0.05 0.26 0.59 -0.51 4.01 4.40 1pocA1 GLY 17 HA3 0.06 -0.01 0.26 -0.51 4.01 3.81 1pocA1 PRO 18 HA 0.40 0.14 0.37 -0.51 4.44 4.84 1pocA1 PRO 18 HB2 0.10 0.04 -0.07 -0.04 2.28 2.31 1pocA1 PRO 18 HB3 0.14 0.07 0.08 -0.04 2.02 2.27 1pocA1 PRO 18 HG2 0.07 0.04 0.05 -0.04 2.03 2.14 1pocA1 PRO 18 HG3 0.08 0.08 0.06 -0.04 2.03 2.20 1pocA1 PRO 18 HD2 0.07 0.08 0.19 -0.04 3.68 3.98 1pocA1 PRO 18 HD3 0.07 0.20 0.16 -0.04 3.65 4.04 1pocA1 ASN 19 H 0.14 -0.00 -0.43 -0.55 8.53 7.69 1pocA1 ASN 19 HA 0.09 0.28 0.73 -0.75 4.76 5.10 1pocA1 ASN 19 HB2 0.07 -0.03 -0.03 -0.04 2.88 2.85 1pocA1 ASN 19 HB3 0.05 0.01 0.09 -0.04 2.79 2.90 1pocA1 ASN 19 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 1pocA1 ASN 19 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.69 1pocA1 GLU 20 H 0.26 0.24 -0.26 -0.55 8.60 8.30 1pocA1 GLU 20 HA 0.12 0.10 0.57 -0.75 4.29 4.32 1pocA1 GLU 20 HB2 0.12 -0.05 0.14 -0.04 2.09 2.26 1pocA1 GLU 20 HB3 0.10 -0.01 -0.09 -0.04 1.99 1.96 1pocA1 GLU 20 HG2 0.06 0.07 0.04 -0.04 2.34 2.46 1pocA1 GLU 20 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.31 1pocA1 LEU 21 H 0.11 0.24 0.21 -0.55 8.37 8.39 1pocA1 LEU 21 HA 0.30 0.07 0.72 -0.75 4.35 4.69 1pocA1 LEU 21 HB2 0.06 0.03 0.04 -0.04 1.64 1.73 1pocA1 LEU 21 HB3 0.08 -0.04 0.04 -0.04 1.64 1.68 1pocA1 LEU 21 HG 0.08 0.10 -0.35 -0.04 1.64 1.43 1pocA1 LEU 21 HD13 0.01 0.03 0.00 -0.04 0.93 0.93 1pocA1 LEU 21 HD23 0.04 0.01 -0.13 -0.04 0.89 0.78 1pocA1 GLY 22 H 0.16 -0.01 0.04 -0.55 8.43 8.08 1pocA1 GLY 22 HA2 0.01 0.19 0.43 -0.51 4.01 4.13 1pocA1 GLY 22 HA3 0.04 -0.03 0.11 -0.51 4.01 3.63 1pocA1 ARG 23 H -0.13 0.09 0.06 -0.55 8.46 7.93 1pocA1 ARG 23 HA -0.14 0.08 0.40 -0.75 4.34 3.93 1pocA1 ARG 23 HB2 -0.27 0.02 0.17 -0.04 1.90 1.78 1pocA1 ARG 23 HB3 -0.61 -0.03 0.26 -0.04 1.80 1.38 1pocA1 ARG 23 HG2 -0.81 -0.03 -0.14 -0.04 1.67 0.65 1pocA1 ARG 23 HG3 -0.26 0.01 0.06 -0.04 1.67 1.45 1pocA1 ARG 23 HD2 -0.22 0.03 0.03 -0.04 3.22 3.02 1pocA1 ARG 23 HD3 -0.43 -0.01 0.04 -0.04 3.22 2.78 1pocA1 PHE 24 H -0.19 0.64 0.02 -0.55 8.34 8.27 1pocA1 PHE 24 HA 0.03 0.08 0.69 -0.75 4.62 4.67 1pocA1 PHE 24 HB2 0.12 0.07 0.15 -0.04 3.15 3.45 1pocA1 PHE 24 HB3 0.12 -0.15 0.16 -0.04 3.06 3.14 1pocA1 PHE 24 HD2 0.09 0.02 -0.02 -0.04 7.28 7.32 1pocA1 PHE 24 HE2 -0.04 0.13 0.03 -0.04 7.38 7.46 1pocA1 PHE 24 HZ -0.00 0.05 0.00 -0.04 7.32 7.33 1pocA1 LYS 25 H -0.01 0.45 0.06 -0.55 8.42 8.37 1pocA1 LYS 25 HA 0.03 0.04 0.20 -0.75 4.32 3.83 1pocA1 LYS 25 HB2 -0.10 -0.00 0.06 -0.04 1.87 1.78 1pocA1 LYS 25 HB3 -0.06 0.20 0.05 -0.04 1.79 1.94 1pocA1 LYS 25 HG2 -0.16 0.11 0.11 -0.04 1.46 1.48 1pocA1 LYS 25 HG3 -0.62 -0.15 0.06 -0.04 1.46 0.70 1pocA1 LYS 25 HD2 -0.28 -0.02 -0.02 -0.04 1.69 1.32 1pocA1 LYS 25 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 1pocA1 LYS 25 HE2 -0.05 0.04 0.03 -0.04 2.99 2.96 1pocA1 LYS 25 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1pocA1 HIS 26 H -0.06 0.05 -0.16 -0.55 8.41 7.69 1pocA1 HIS 26 HA 0.06 0.23 0.58 -0.75 4.63 4.75 1pocA1 HIS 26 HB2 0.07 -0.17 0.12 -0.04 3.26 3.24 1pocA1 HIS 26 HB3 0.04 0.06 0.11 -0.04 3.20 3.37 1pocA1 HIS 26 HD2 0.04 0.09 -0.01 -0.04 6.97 7.04 1pocA1 HIS 26 HE1 0.04 0.07 0.02 -0.04 7.75 7.84 1pocA1 THR 27 H 0.19 0.05 -0.09 -0.55 8.28 7.88 1pocA1 THR 27 HA 0.10 0.16 0.43 -0.75 4.39 4.32 1pocA1 THR 27 HB 0.22 0.04 0.10 -0.04 4.32 4.65 1pocA1 THR 27 HG23 0.11 0.02 -0.22 -0.04 1.22 1.09 1pocA1 ASP 28 H 0.19 0.57 -0.05 -0.55 8.40 8.56 1pocA1 ASP 28 HA 0.24 -0.00 0.40 -0.75 4.63 4.51 1pocA1 ASP 28 HB2 0.22 0.26 0.15 -0.04 2.71 3.30 1pocA1 ASP 28 HB3 0.17 0.13 0.04 -0.04 2.70 3.00 1pocA1 ALA 29 H 0.09 0.30 -0.44 -0.55 8.40 7.80 1pocA1 ALA 29 HA -0.08 0.06 0.40 -0.75 4.34 3.97 1pocA1 ALA 29 HB3 0.04 0.09 0.12 -0.04 1.41 1.62 1pocA1 CYS 30 H 0.10 0.31 -0.35 -0.55 8.50 8.01 1pocA1 CYS 30 HA 0.12 0.05 0.39 -0.75 4.58 4.38 1pocA1 CYS 30 HB2 0.11 0.17 0.15 -0.04 2.97 3.37 1pocA1 CYS 30 HB3 0.14 0.00 0.00 -0.04 2.97 3.07 1pocA1 CYS 31 H 0.16 0.25 -0.30 -0.55 8.50 8.06 1pocA1 CYS 31 HA -0.03 0.08 0.43 -0.75 4.58 4.31 1pocA1 CYS 31 HB2 0.23 -0.03 0.03 -0.04 2.97 3.15 1pocA1 CYS 31 HB3 0.18 0.17 -0.32 -0.04 2.97 2.96 1pocA1 ARG 32 H -0.14 0.50 -0.11 -0.55 8.46 8.16 1pocA1 ARG 32 HA -0.88 0.05 0.40 -0.75 4.34 3.14 1pocA1 ARG 32 HB2 -1.03 -0.02 0.12 -0.04 1.90 0.92 1pocA1 ARG 32 HB3 -0.47 0.10 0.17 -0.04 1.80 1.56 1pocA1 ARG 32 HG2 -0.87 -0.00 -0.18 -0.04 1.67 0.58 1pocA1 ARG 32 HG3 -2.86 -0.01 0.02 -0.04 1.67 -1.22 1pocA1 ARG 32 HD2 -0.49 0.02 -0.09 -0.04 3.22 2.62 1pocA1 ARG 32 HD3 -0.37 -0.06 -0.03 -0.04 3.22 2.72 1pocA1 THR 33 H -0.16 0.48 -0.17 -0.55 8.28 7.89 1pocA1 THR 33 HA -0.14 0.05 0.34 -0.75 4.39 3.89 1pocA1 THR 33 HB 0.01 0.10 0.07 -0.04 4.32 4.45 1pocA1 THR 33 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1pocA1 HIS 34 H -0.02 0.30 -0.38 -0.55 8.41 7.77 1pocA1 HIS 34 HA -0.17 -0.02 0.36 -0.75 4.63 4.05 1pocA1 HIS 34 HB2 -0.64 0.17 0.19 -0.04 3.26 2.95 1pocA1 HIS 34 HB3 -0.54 0.15 0.15 -0.04 3.20 2.92 1pocA1 HIS 34 HD2 -0.16 0.04 -0.11 -0.04 6.97 6.70 1pocA1 HIS 34 HE1 -0.90 0.01 -0.06 -0.04 7.75 6.76 1pocA1 ASP 35 H -0.08 0.62 -0.18 -0.55 8.40 8.21 1pocA1 ASP 35 HA -0.10 -0.02 0.37 -0.75 4.63 4.12 1pocA1 ASP 35 HB2 0.09 0.14 0.17 -0.04 2.71 3.07 1pocA1 ASP 35 HB3 0.21 -0.08 -0.01 -0.04 2.70 2.78 1pocA1 MET 36 H -0.10 0.26 -0.59 -0.55 8.47 7.50 1pocA1 MET 36 HA -0.01 0.09 0.51 -0.75 4.52 4.35 1pocA1 MET 36 HB2 -0.11 0.05 0.11 -0.04 2.15 2.15 1pocA1 MET 36 HB3 -0.05 -0.10 0.13 -0.04 2.03 1.97 1pocA1 MET 36 HG2 -0.02 -0.05 -0.02 -0.04 2.63 2.51 1pocA1 MET 36 HG3 -0.14 0.06 -0.07 -0.04 2.56 2.36 1pocA1 MET 36 HE3 -0.22 -0.02 0.01 -0.04 2.10 1.83 1pocA1 CYS 37 H -0.07 0.30 -0.64 -0.55 8.50 7.54 1pocA1 CYS 37 HA -0.01 0.01 0.39 -0.75 4.58 4.21 1pocA1 CYS 37 HB2 -0.08 0.15 0.15 -0.04 2.97 3.14 1pocA1 CYS 37 HB3 -0.08 0.03 0.01 -0.04 2.97 2.89 1pocA1 PRO 38 HA 0.02 0.14 0.40 -0.51 4.44 4.49 1pocA1 PRO 38 HB2 0.03 -0.03 -0.01 -0.04 2.28 2.24 1pocA1 PRO 38 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1pocA1 PRO 38 HG2 0.02 -0.05 0.10 -0.04 2.03 2.06 1pocA1 PRO 38 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1pocA1 PRO 38 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 1pocA1 PRO 38 HD3 0.00 0.24 0.24 -0.04 3.65 4.10 1pocA1 ASP 39 H 0.03 0.06 -0.33 -0.55 8.40 7.62 1pocA1 ASP 39 HA 0.11 0.21 0.89 -0.75 4.63 5.09 1pocA1 ASP 39 HB2 0.10 0.01 -0.10 -0.04 2.71 2.68 1pocA1 ASP 39 HB3 0.08 -0.14 0.18 -0.04 2.70 2.78 1pocA1 VAL 40 H 0.12 0.35 0.16 -0.55 8.24 8.31 1pocA1 VAL 40 HA 0.22 0.08 0.87 -0.75 4.13 4.55 1pocA1 VAL 40 HB 0.09 -0.01 -0.05 -0.04 2.12 2.11 1pocA1 VAL 40 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 1pocA1 VAL 40 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1pocA1 MET 41 H 0.26 0.75 0.27 -0.55 8.47 9.21 1pocA1 MET 41 HA 0.05 0.09 0.79 -0.75 4.52 4.70 1pocA1 MET 41 HB2 0.03 0.06 -0.09 -0.04 2.15 2.11 1pocA1 MET 41 HB3 -0.06 -0.00 -0.10 -0.04 2.03 1.82 1pocA1 MET 41 HG2 0.23 -0.04 -0.11 -0.04 2.63 2.68 1pocA1 MET 41 HG3 0.32 0.00 0.11 -0.04 2.56 2.95 1pocA1 MET 41 HE3 -1.14 0.03 -0.23 -0.04 2.10 0.72 1pocA1 SER 42 H 0.04 0.13 0.06 -0.55 8.46 8.15 1pocA1 SER 42 HA 0.06 0.00 0.36 -0.75 4.49 4.16 1pocA1 SER 42 HB2 0.02 0.02 -0.02 -0.04 3.95 3.93 1pocA1 SER 42 HB3 0.04 0.05 0.06 -0.04 3.93 4.03 1pocA1 ALA 43 H 0.05 0.06 -0.01 -0.55 8.40 7.95 1pocA1 ALA 43 HA 0.00 0.15 0.32 -0.75 4.34 4.05 1pocA1 ALA 43 HB3 0.03 0.00 -0.11 -0.04 1.41 1.29 1pocA1 GLY 44 H -0.01 0.39 0.28 -0.55 8.43 8.55 1pocA1 GLY 44 HA2 -0.01 0.10 0.42 -0.51 4.01 4.01 1pocA1 GLY 44 HA3 -0.01 -0.02 0.43 -0.51 4.01 3.91 1pocA1 GLU 45 H 0.02 0.53 -0.36 -0.55 8.60 8.25 1pocA1 GLU 45 HA -0.01 0.06 0.46 -0.75 4.29 4.04 1pocA1 GLU 45 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.98 1pocA1 GLU 45 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 1pocA1 GLU 45 HG2 -0.06 0.06 -0.18 -0.04 2.34 2.13 1pocA1 GLU 45 HG3 -0.03 -0.00 0.09 -0.04 2.34 2.36 1pocA1 SER 46 H -0.04 0.17 0.20 -0.55 8.46 8.25 1pocA1 SER 46 HA -0.03 0.23 1.03 -0.75 4.49 4.97 1pocA1 SER 46 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.98 1pocA1 SER 46 HB3 -0.05 -0.05 -0.04 -0.04 3.93 3.74 1pocA1 LYS 47 H -0.15 0.86 0.27 -0.55 8.42 8.84 1pocA1 LYS 47 HA -0.31 0.08 0.73 -0.75 4.32 4.07 1pocA1 LYS 47 HB2 -0.28 -0.01 -0.31 -0.04 1.87 1.22 1pocA1 LYS 47 HB3 -0.64 -0.01 -0.20 -0.04 1.79 0.90 1pocA1 LYS 47 HG2 -0.71 -0.08 0.07 -0.04 1.46 0.70 1pocA1 LYS 47 HG3 -0.28 0.11 0.06 -0.04 1.46 1.32 1pocA1 LYS 47 HD2 -0.14 0.06 -0.03 -0.04 1.69 1.53 1pocA1 LYS 47 HD3 -0.30 -0.07 -0.16 -0.04 1.68 1.12 1pocA1 LYS 47 HE2 -0.25 -0.06 0.02 -0.04 2.99 2.66 1pocA1 LYS 47 HE3 -0.12 0.01 0.05 -0.04 2.99 2.89 1pocA1 HIS 48 H -0.51 0.20 0.14 -0.55 8.41 7.70 1pocA1 HIS 48 HA -0.23 0.06 0.33 -0.75 4.63 4.03 1pocA1 HIS 48 HB2 -0.64 0.14 -0.07 -0.04 3.26 2.65 1pocA1 HIS 48 HB3 -0.73 -0.01 0.17 -0.04 3.20 2.58 1pocA1 HIS 48 HD2 -1.01 0.04 -0.26 -0.04 6.97 5.69 1pocA1 HIS 48 HE1 -0.17 0.04 -0.01 -0.04 7.75 7.57 1pocA1 GLY 49 H -0.12 0.03 -0.50 -0.55 8.43 7.29 1pocA1 GLY 49 HA2 -0.04 -0.01 0.22 -0.51 4.01 3.67 1pocA1 GLY 49 HA3 -0.02 0.12 0.48 -0.51 4.01 4.08 1pocA1 LEU 50 H -0.14 0.60 -0.31 -0.55 8.37 7.98 1pocA1 LEU 50 HA 0.05 0.18 0.80 -0.75 4.35 4.62 1pocA1 LEU 50 HB2 -0.34 0.05 -0.09 -0.04 1.64 1.22 1pocA1 LEU 50 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.48 1pocA1 LEU 50 HG -0.24 0.08 -0.28 -0.04 1.64 1.17 1pocA1 LEU 50 HD13 -1.03 -0.04 -0.35 -0.04 0.93 -0.54 1pocA1 LEU 50 HD23 -0.15 0.07 -0.12 -0.04 0.89 0.65 1pocA1 THR 51 H 0.30 0.25 0.11 -0.55 8.28 8.40 1pocA1 THR 51 HA 0.08 0.22 0.82 -0.75 4.39 4.76 1pocA1 THR 51 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 1pocA1 THR 51 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.05 1pocA1 ASN 52 H 0.12 0.68 0.15 -0.55 8.53 8.94 1pocA1 ASN 52 HA -0.07 -0.01 0.61 -0.75 4.76 4.54 1pocA1 ASN 52 HB2 0.26 -0.02 0.06 -0.04 2.88 3.14 1pocA1 ASN 52 HB3 0.07 0.12 0.20 -0.04 2.79 3.14 1pocA1 ASN 52 HD21 0.01 0.41 0.07 -0.04 7.03 7.47 1pocA1 ASN 52 HD22 0.09 0.31 -0.23 -0.04 7.74 7.86 1pocA1 THR 53 H -0.20 0.18 0.23 -0.55 8.28 7.94 1pocA1 THR 53 HA -0.06 0.18 0.69 -0.75 4.39 4.44 1pocA1 THR 53 HB -0.08 -0.00 0.16 -0.04 4.32 4.36 1pocA1 THR 53 HG23 -0.06 0.05 -0.06 -0.04 1.22 1.11 1pocA1 ALA 54 H -0.19 -0.02 -0.13 -0.55 8.40 7.51 1pocA1 ALA 54 HA -0.18 0.15 0.64 -0.75 4.34 4.19 1pocA1 ALA 54 HB3 -0.45 0.04 0.10 -0.04 1.41 1.06 1pocA1 SER 55 H -0.11 0.17 0.16 -0.55 8.46 8.13 1pocA1 SER 55 HA -0.01 0.16 0.60 -0.75 4.49 4.49 1pocA1 SER 55 HB2 0.04 0.01 0.16 -0.04 3.95 4.12 1pocA1 SER 55 HB3 0.00 0.03 0.08 -0.04 3.93 4.01 1pocA1 HIS 56 H -0.23 0.05 -0.29 -0.55 8.41 7.39 1pocA1 HIS 56 HA 0.12 0.17 0.78 -0.75 4.63 4.95 1pocA1 HIS 56 HB2 -0.01 -0.01 0.12 -0.04 3.26 3.33 1pocA1 HIS 56 HB3 0.09 0.05 -0.02 -0.04 3.20 3.28 1pocA1 HIS 56 HD2 0.01 0.37 -0.15 -0.04 6.97 7.15 1pocA1 HIS 56 HE1 -0.08 0.19 -0.05 -0.04 7.75 7.77 1pocA1 THR 57 H 0.17 0.11 0.13 -0.55 8.28 8.14 1pocA1 THR 57 HA 0.10 0.11 0.45 -0.75 4.39 4.29 1pocA1 THR 57 HB 0.08 0.01 0.06 -0.04 4.32 4.43 1pocA1 THR 57 HG23 0.07 0.00 -0.26 -0.04 1.22 0.99 1pocA1 ARG 58 H 0.18 0.55 0.29 -0.55 8.46 8.93 1pocA1 ARG 58 HA 0.23 0.13 0.83 -0.75 4.34 4.77 1pocA1 ARG 58 HB2 0.25 -0.00 0.14 -0.04 1.90 2.24 1pocA1 ARG 58 HB3 0.58 0.01 0.05 -0.04 1.80 2.41 1pocA1 ARG 58 HG2 0.13 0.19 0.22 -0.04 1.67 2.17 1pocA1 ARG 58 HG3 0.01 0.07 -0.19 -0.04 1.67 1.53 1pocA1 ARG 58 HD2 -0.31 -0.10 0.03 -0.04 3.22 2.80 1pocA1 ARG 58 HD3 -0.46 0.01 0.02 -0.04 3.22 2.75 1pocA1 LEU 59 H 0.18 0.22 0.19 -0.55 8.37 8.41 1pocA1 LEU 59 HA 0.09 0.16 1.19 -0.75 4.35 5.04 1pocA1 LEU 59 HB2 -0.05 0.06 0.05 -0.04 1.64 1.66 1pocA1 LEU 59 HB3 -0.06 0.10 0.17 -0.04 1.64 1.81 1pocA1 LEU 59 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 1pocA1 LEU 59 HD13 -0.51 0.01 -0.08 -0.04 0.93 0.32 1pocA1 LEU 59 HD23 0.04 -0.05 -0.27 -0.04 0.89 0.57 1pocA1 SER 60 H -0.30 0.50 0.33 -0.55 8.46 8.45 1pocA1 SER 60 HA -0.88 0.28 0.64 -0.75 4.49 3.78 1pocA1 SER 60 HB2 -0.17 0.04 0.23 -0.04 3.95 4.00 1pocA1 SER 60 HB3 -0.21 0.21 0.26 -0.04 3.93 4.15 1pocA1 CYS 61 H -0.11 0.61 0.29 -0.55 8.50 8.75 1pocA1 CYS 61 HA 0.08 0.11 0.36 -0.75 4.58 4.37 1pocA1 CYS 61 HB2 -0.04 -0.02 0.03 -0.04 2.97 2.91 1pocA1 CYS 61 HB3 0.00 0.03 -0.06 -0.04 2.97 2.91 1pocA1 ASP 62 H -0.02 0.11 -0.12 -0.55 8.40 7.82 1pocA1 ASP 62 HA 0.02 0.10 0.37 -0.75 4.63 4.37 1pocA1 ASP 62 HB2 -0.01 0.02 0.11 -0.04 2.71 2.80 1pocA1 ASP 62 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 1pocA1 CYS 63 H 0.03 0.16 -0.28 -0.55 8.50 7.86 1pocA1 CYS 63 HA 0.10 0.09 0.44 -0.75 4.58 4.46 1pocA1 CYS 63 HB2 0.03 0.15 0.11 -0.04 2.97 3.22 1pocA1 CYS 63 HB3 0.08 0.10 0.03 -0.04 2.97 3.14 1pocA1 ASP 64 H 0.17 0.32 -0.21 -0.55 8.40 8.13 1pocA1 ASP 64 HA 0.45 0.07 0.40 -0.75 4.63 4.80 1pocA1 ASP 64 HB2 0.25 0.03 0.10 -0.04 2.71 3.05 1pocA1 ASP 64 HB3 0.45 -0.00 -0.05 -0.04 2.70 3.05 1pocA1 ASP 65 H 0.17 0.46 -0.25 -0.55 8.40 8.23 1pocA1 ASP 65 HA 0.14 0.06 0.52 -0.75 4.63 4.60 1pocA1 ASP 65 HB2 0.06 0.10 0.16 -0.04 2.71 2.99 1pocA1 ASP 65 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.64 1pocA1 LYS 66 H 0.15 0.43 -0.14 -0.55 8.42 8.30 1pocA1 LYS 66 HA 0.10 0.03 0.43 -0.75 4.32 4.12 1pocA1 LYS 66 HB2 0.13 0.11 0.17 -0.04 1.87 2.24 1pocA1 LYS 66 HB3 0.10 -0.03 -0.00 -0.04 1.79 1.82 1pocA1 LYS 66 HG2 0.05 -0.05 0.04 -0.04 1.46 1.46 1pocA1 LYS 66 HG3 0.07 0.22 0.12 -0.04 1.46 1.82 1pocA1 LYS 66 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.64 1pocA1 LYS 66 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.66 1pocA1 LYS 66 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1pocA1 LYS 66 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1pocA1 PHE 67 H 0.31 0.42 -0.33 -0.55 8.34 8.19 1pocA1 PHE 67 HA -0.02 0.03 0.40 -0.75 4.62 4.28 1pocA1 PHE 67 HB2 -0.21 0.15 0.13 -0.04 3.15 3.17 1pocA1 PHE 67 HB3 0.01 0.14 0.10 -0.04 3.06 3.27 1pocA1 PHE 67 HD2 -0.52 0.05 -0.03 -0.04 7.28 6.74 1pocA1 PHE 67 HE2 -0.63 -0.06 -0.26 -0.04 7.38 6.39 1pocA1 PHE 67 HZ -0.27 -0.05 -0.08 -0.04 7.32 6.88 1pocA1 TYR 68 H 0.35 0.38 -0.33 -0.55 8.29 8.14 1pocA1 TYR 68 HA -0.27 0.00 0.36 -0.75 4.56 3.90 1pocA1 TYR 68 HB2 -0.28 0.12 0.16 -0.04 3.06 3.02 1pocA1 TYR 68 HB3 -0.10 0.17 0.18 -0.04 2.98 3.18 1pocA1 TYR 68 HD2 -1.06 0.03 -0.20 -0.04 7.15 5.88 1pocA1 TYR 68 HE2 -0.28 0.02 -0.35 -0.04 6.85 6.20 1pocA1 ASP 69 H 0.16 0.49 -0.16 -0.55 8.40 8.34 1pocA1 ASP 69 HA 0.06 0.02 0.36 -0.75 4.63 4.31 1pocA1 ASP 69 HB2 0.07 0.11 0.12 -0.04 2.71 2.96 1pocA1 ASP 69 HB3 0.04 -0.03 -0.03 -0.04 2.70 2.63 1pocA1 CYS 70 H 0.04 0.51 -0.28 -0.55 8.50 8.22 1pocA1 CYS 70 HA 0.01 0.01 0.36 -0.75 4.58 4.21 1pocA1 CYS 70 HB2 0.08 0.22 0.16 -0.04 2.97 3.39 1pocA1 CYS 70 HB3 0.02 0.08 0.16 -0.04 2.97 3.18 1pocA1 LEU 71 H -0.17 0.63 -0.13 -0.55 8.37 8.16 1pocA1 LEU 71 HA -0.09 -0.08 0.36 -0.75 4.35 3.79 1pocA1 LEU 71 HB2 -0.19 0.19 0.15 -0.04 1.64 1.75 1pocA1 LEU 71 HB3 -0.20 -0.04 -0.03 -0.04 1.64 1.34 1pocA1 LEU 71 HG -0.73 0.19 0.08 -0.04 1.64 1.14 1pocA1 LEU 71 HD13 -0.81 -0.01 -0.10 -0.04 0.93 -0.03 1pocA1 LEU 71 HD23 -0.24 -0.04 0.03 -0.04 0.89 0.61 1pocA1 LYS 72 H -0.10 0.51 -0.20 -0.55 8.42 8.08 1pocA1 LYS 72 HA -0.06 -0.00 0.36 -0.75 4.32 3.86 1pocA1 LYS 72 HB2 -0.12 0.09 0.10 -0.04 1.87 1.89 1pocA1 LYS 72 HB3 -0.15 -0.05 0.05 -0.04 1.79 1.59 1pocA1 LYS 72 HG2 -0.64 0.02 0.03 -0.04 1.46 0.83 1pocA1 LYS 72 HG3 -0.54 -0.03 -0.04 -0.04 1.46 0.82 1pocA1 LYS 72 HD2 -0.34 -0.01 0.01 -0.04 1.69 1.31 1pocA1 LYS 72 HD3 -0.58 -0.02 0.01 -0.04 1.68 1.05 1pocA1 LYS 72 HE2 -2.20 -0.03 -0.02 -0.04 2.99 0.71 1pocA1 LYS 72 HE3 -0.60 0.04 -0.01 -0.04 2.99 2.38 1pocA1 ASN 73 H -0.04 0.32 -0.64 -0.55 8.53 7.63 1pocA1 ASN 73 HA -0.04 0.13 0.73 -0.75 4.76 4.83 1pocA1 ASN 73 HB2 -0.02 0.24 0.12 -0.04 2.88 3.17 1pocA1 ASN 73 HB3 -0.02 -0.12 0.06 -0.04 2.79 2.67 1pocA1 ASN 73 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1pocA1 ASN 73 HD22 -0.03 -0.05 0.04 -0.04 7.74 7.67 1pocA1 SER 74 H -0.02 0.34 -0.31 -0.55 8.46 7.92 1pocA1 SER 74 HA -0.02 -0.02 0.43 -0.75 4.49 4.13 1pocA1 SER 74 HB2 0.03 0.13 -0.02 -0.04 3.95 4.05 1pocA1 SER 74 HB3 0.01 0.22 0.07 -0.04 3.93 4.19 1pocA1 ALA 75 H -0.18 0.11 0.17 -0.55 8.40 7.96 1pocA1 ALA 75 HA -0.07 0.18 0.41 -0.75 4.34 4.12 1pocA1 ALA 75 HB3 -0.32 0.00 0.11 -0.04 1.41 1.17 1pocA1 ASP 76 H 0.13 0.01 -0.24 -0.55 8.40 7.75 1pocA1 ASP 76 HA 0.09 0.16 0.64 -0.75 4.63 4.77 1pocA1 ASP 76 HB2 0.12 -0.02 0.16 -0.04 2.71 2.93 1pocA1 ASP 76 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 1pocA1 THR 77 H 0.01 0.47 -0.09 -0.55 8.28 8.12 1pocA1 THR 77 HA 0.02 0.18 0.16 -0.75 4.39 4.00 1pocA1 THR 77 HB -0.01 0.17 0.05 -0.04 4.32 4.49 1pocA1 THR 77 HG23 -0.01 0.04 0.10 -0.04 1.22 1.30 1pocA1 ILE 78 H -0.03 0.10 -0.09 -0.55 8.25 7.68 1pocA1 ILE 78 HA 0.02 0.15 0.39 -0.75 4.18 3.99 1pocA1 ILE 78 HB -0.08 -0.07 0.12 -0.04 1.89 1.82 1pocA1 ILE 78 HG12 -0.03 0.06 0.03 -0.04 1.49 1.50 1pocA1 ILE 78 HG13 -0.03 -0.04 0.06 -0.04 1.21 1.15 1pocA1 ILE 78 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.82 1pocA1 ILE 78 HD13 -0.01 0.02 0.02 -0.04 0.88 0.87 1pocA1 SER 79 H -0.18 0.08 -0.14 -0.55 8.46 7.68 1pocA1 SER 79 HA -0.06 0.14 0.48 -0.75 4.49 4.29 1pocA1 SER 79 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1pocA1 SER 79 HB3 -0.76 0.03 0.08 -0.04 3.93 3.23 1pocA1 SER 80 H -0.03 0.41 -0.20 -0.55 8.46 8.09 1pocA1 SER 80 HA -0.09 0.02 0.50 -0.75 4.49 4.17 1pocA1 SER 80 HB2 0.02 0.09 0.06 -0.04 3.95 4.09 1pocA1 SER 80 HB3 -0.01 0.14 0.00 -0.04 3.93 4.02 1pocA1 TYR 81 H 0.13 0.49 -0.19 -0.55 8.29 8.17 1pocA1 TYR 81 HA 0.04 0.05 0.42 -0.75 4.56 4.31 1pocA1 TYR 81 HB2 0.03 0.17 0.18 -0.04 3.06 3.40 1pocA1 TYR 81 HB3 0.02 0.11 0.17 -0.04 2.98 3.24 1pocA1 TYR 81 HD2 0.10 0.01 -0.02 -0.04 7.15 7.20 1pocA1 TYR 81 HE2 0.04 0.00 -0.02 -0.04 6.85 6.84 1pocA1 PHE 82 H 0.12 0.31 -0.27 -0.55 8.34 7.95 1pocA1 PHE 82 HA -0.17 0.07 0.43 -0.75 4.62 4.19 1pocA1 PHE 82 HB2 -0.06 0.05 0.12 -0.04 3.15 3.22 1pocA1 PHE 82 HB3 -0.28 0.05 0.15 -0.04 3.06 2.94 1pocA1 PHE 82 HD2 -0.39 0.01 -0.08 -0.04 7.28 6.78 1pocA1 PHE 82 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.25 1pocA1 PHE 82 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 1pocA1 VAL 83 H -0.15 0.50 -0.12 -0.55 8.24 7.91 1pocA1 VAL 83 HA -0.32 0.04 0.42 -0.75 4.13 3.51 1pocA1 VAL 83 HB -0.19 0.07 0.18 -0.04 2.12 2.14 1pocA1 VAL 83 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1pocA1 VAL 83 HG23 -0.19 0.01 0.03 -0.04 0.95 0.76 1pocA1 GLY 84 H -0.48 0.53 -0.31 -0.55 8.43 7.62 1pocA1 GLY 84 HA2 -0.53 0.01 0.39 -0.51 4.01 3.37 1pocA1 GLY 84 HA3 -1.72 0.12 0.28 -0.51 4.01 2.18 1pocA1 LYS 85 H -0.52 0.57 -0.11 -0.55 8.42 7.81 1pocA1 LYS 85 HA -0.11 0.03 0.41 -0.75 4.32 3.90 1pocA1 LYS 85 HB2 -0.39 0.06 0.15 -0.04 1.87 1.64 1pocA1 LYS 85 HB3 -0.22 -0.04 0.02 -0.04 1.79 1.51 1pocA1 LYS 85 HG2 -0.50 -0.02 0.13 -0.04 1.46 1.03 1pocA1 LYS 85 HG3 -0.85 -0.02 0.04 -0.04 1.46 0.58 1pocA1 LYS 85 HD2 -0.11 0.01 0.03 -0.04 1.69 1.57 1pocA1 LYS 85 HD3 -0.25 -0.00 0.01 -0.04 1.68 1.39 1pocA1 LYS 85 HE2 -0.08 -0.00 -0.01 -0.04 2.99 2.86 1pocA1 LYS 85 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.86 1pocA1 MET 86 H -0.43 0.48 -0.24 -0.55 8.47 7.72 1pocA1 MET 86 HA -0.25 0.02 0.38 -0.75 4.52 3.92 1pocA1 MET 86 HB2 -0.41 0.07 0.17 -0.04 2.15 1.95 1pocA1 MET 86 HB3 -0.25 -0.02 -0.05 -0.04 2.03 1.66 1pocA1 MET 86 HG2 -0.95 0.03 0.08 -0.04 2.63 1.74 1pocA1 MET 86 HG3 -1.25 -0.04 -0.02 -0.04 2.56 1.20 1pocA1 MET 86 HE3 -0.10 -0.01 -0.05 -0.04 2.10 1.90 1pocA1 TYR 87 H -0.10 0.53 -0.11 -0.55 8.29 8.07 1pocA1 TYR 87 HA -0.21 0.02 0.34 -0.75 4.56 3.96 1pocA1 TYR 87 HB2 -0.15 0.04 0.13 -0.04 3.06 3.03 1pocA1 TYR 87 HB3 -0.38 0.04 0.13 -0.04 2.98 2.72 1pocA1 TYR 87 HD2 -1.14 0.01 -0.11 -0.04 7.15 5.87 1pocA1 TYR 87 HE2 -0.15 0.00 -0.05 -0.04 6.85 6.61 1pocA1 PHE 88 H 0.13 0.51 -0.06 -0.55 8.34 8.37 1pocA1 PHE 88 HA 0.01 0.10 0.52 -0.75 4.62 4.49 1pocA1 PHE 88 HB2 0.14 0.10 0.12 -0.04 3.15 3.47 1pocA1 PHE 88 HB3 0.22 0.17 0.08 -0.04 3.06 3.49 1pocA1 PHE 88 HD2 0.08 0.11 0.06 -0.04 7.28 7.49 1pocA1 PHE 88 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.20 1pocA1 PHE 88 HZ 0.27 0.04 -0.01 -0.04 7.32 7.57 1pocA1 ASN 89 H 0.02 0.26 -0.21 -0.55 8.53 8.05 1pocA1 ASN 89 HA 0.07 0.24 1.02 -0.75 4.76 5.33 1pocA1 ASN 89 HB2 -0.02 0.36 0.22 -0.04 2.88 3.40 1pocA1 ASN 89 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1pocA1 ASN 89 HD21 0.09 0.38 -0.02 -0.04 7.03 7.44 1pocA1 ASN 89 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 1pocA1 LEU 90 H -0.08 0.31 0.15 -0.55 8.37 8.21 1pocA1 LEU 90 HA -0.04 0.21 0.78 -0.75 4.35 4.54 1pocA1 LEU 90 HB2 -0.11 0.07 0.20 -0.04 1.64 1.75 1pocA1 LEU 90 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.55 1pocA1 LEU 90 HG -0.08 0.06 -0.12 -0.04 1.64 1.46 1pocA1 LEU 90 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 1pocA1 LEU 90 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1pocA1 ILE 91 H -0.12 0.34 0.11 -0.55 8.25 8.03 1pocA1 ILE 91 HA -0.04 0.14 0.56 -0.75 4.18 4.09 1pocA1 ILE 91 HB -0.09 -0.03 0.09 -0.04 1.89 1.81 1pocA1 ILE 91 HG12 -0.28 0.15 0.19 -0.04 1.49 1.50 1pocA1 ILE 91 HG13 -0.26 -0.09 -0.15 -0.04 1.21 0.67 1pocA1 ILE 91 HG23 -0.14 0.02 -0.06 -0.04 0.93 0.71 1pocA1 ILE 91 HD13 -0.57 -0.02 -0.01 -0.04 0.88 0.23 1pocA1 ASP 92 H -0.07 0.07 -0.45 -0.55 8.40 7.41 1pocA1 ASP 92 HA -0.03 0.06 0.20 -0.75 4.63 4.11 1pocA1 ASP 92 HB2 -0.02 0.11 -0.38 -0.04 2.71 2.38 1pocA1 ASP 92 HB3 -0.03 -0.05 0.18 -0.04 2.70 2.76 1pocA1 THR 93 H -0.13 0.08 -0.10 -0.55 8.28 7.59 1pocA1 THR 93 HA -0.06 0.15 0.73 -0.75 4.39 4.47 1pocA1 THR 93 HB 0.02 0.00 -0.05 -0.04 4.32 4.25 1pocA1 THR 93 HG23 -0.45 0.02 -0.12 -0.04 1.22 0.62 1pocA1 LYS 94 H -0.02 0.20 0.21 -0.55 8.42 8.26 1pocA1 LYS 94 HA 0.14 0.22 0.85 -0.75 4.32 4.77 1pocA1 LYS 94 HB2 -0.11 -0.08 -0.05 -0.04 1.87 1.59 1pocA1 LYS 94 HB3 0.31 0.02 0.08 -0.04 1.79 2.15 1pocA1 LYS 94 HG2 -0.06 0.06 -0.71 -0.04 1.46 0.72 1pocA1 LYS 94 HG3 -0.25 -0.03 -0.14 -0.04 1.46 1.00 1pocA1 LYS 94 HD2 0.09 -0.07 -0.24 -0.04 1.69 1.42 1pocA1 LYS 94 HD3 0.07 0.03 -0.30 -0.04 1.68 1.44 1pocA1 LYS 94 HE2 -0.12 0.01 -0.11 -0.04 2.99 2.73 1pocA1 LYS 94 HE3 -0.03 -0.04 -0.12 -0.04 2.99 2.77 1pocA1 CYS 95 H 0.36 0.50 0.29 -0.55 8.50 9.11 1pocA1 CYS 95 HA 0.37 0.32 0.91 -0.75 4.58 5.43 1pocA1 CYS 95 HB2 0.10 -0.04 -0.15 -0.04 2.97 2.84 1pocA1 CYS 95 HB3 0.22 -0.01 -0.11 -0.04 2.97 3.03 1pocA1 TYR 96 H -0.21 0.31 0.19 -0.55 8.29 8.03 1pocA1 TYR 96 HA 0.04 0.46 1.15 -0.75 4.56 5.46 1pocA1 TYR 96 HB2 -0.30 0.01 -0.03 -0.04 3.06 2.69 1pocA1 TYR 96 HB3 -1.15 0.02 -0.17 -0.04 2.98 1.64 1pocA1 TYR 96 HD2 0.00 0.01 -0.29 -0.04 7.15 6.83 1pocA1 TYR 96 HE2 0.10 0.11 -0.22 -0.04 6.85 6.79 1pocA1 LYS 97 H 0.26 0.58 0.35 -0.55 8.42 9.06 1pocA1 LYS 97 HA 0.04 -0.00 0.55 -0.75 4.32 4.16 1pocA1 LYS 97 HB2 -0.08 -0.05 0.15 -0.04 1.87 1.85 1pocA1 LYS 97 HB3 -0.02 -0.07 -0.37 -0.04 1.79 1.29 1pocA1 LYS 97 HG2 -0.12 0.03 -0.57 -0.04 1.46 0.76 1pocA1 LYS 97 HG3 -0.20 0.10 -0.20 -0.04 1.46 1.13 1pocA1 LYS 97 HD2 -0.34 -0.08 -0.15 -0.04 1.69 1.08 1pocA1 LYS 97 HD3 -1.49 0.04 -0.17 -0.04 1.68 0.01 1pocA1 LYS 97 HE2 -0.35 0.04 -0.12 -0.04 2.99 2.52 1pocA1 LYS 97 HE3 -0.25 -0.03 -0.08 -0.04 2.99 2.59 1pocA1 LEU 98 H -0.36 0.11 0.12 -0.55 8.37 7.69 1pocA1 LEU 98 HA -0.58 0.10 0.28 -0.75 4.35 3.40 1pocA1 LEU 98 HB2 -0.84 -0.04 0.07 -0.04 1.64 0.79 1pocA1 LEU 98 HB3 -0.33 0.00 0.12 -0.04 1.64 1.39 1pocA1 LEU 98 HG -0.29 0.00 -0.24 -0.04 1.64 1.07 1pocA1 LEU 98 HD13 -0.46 0.02 -0.27 -0.04 0.93 0.18 1pocA1 LEU 98 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.62 1pocA1 GLU 99 H -0.15 0.66 0.26 -0.55 8.60 8.82 1pocA1 GLU 99 HA -0.17 0.04 0.65 -0.75 4.29 4.06 1pocA1 GLU 99 HB2 -0.11 -0.02 -0.34 -0.04 2.09 1.58 1pocA1 GLU 99 HB3 0.21 0.08 -0.07 -0.04 1.99 2.17 1pocA1 GLU 99 HG2 0.05 -0.04 -0.09 -0.04 2.34 2.21 1pocA1 GLU 99 HG3 0.15 0.33 -0.10 -0.04 2.34 2.68 1pocA1 HIS 100 H -0.06 0.06 0.08 -0.55 8.41 7.94 1pocA1 HIS 100 HA 0.00 0.18 0.32 -0.75 4.63 4.39 1pocA1 HIS 100 HB2 0.05 -0.15 -0.08 -0.04 3.26 3.04 1pocA1 HIS 100 HB3 0.02 0.28 -0.12 -0.04 3.20 3.34 1pocA1 HIS 100 HD2 0.01 -0.05 -0.01 -0.04 6.97 6.88 1pocA1 HIS 100 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1pocA1 PRO 101 HA 0.03 0.02 0.45 -0.51 4.44 4.42 1pocA1 PRO 101 HB2 0.04 -0.00 0.05 -0.04 2.28 2.32 1pocA1 PRO 101 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1pocA1 PRO 101 HG2 0.05 -0.05 0.15 -0.04 2.03 2.14 1pocA1 PRO 101 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 1pocA1 PRO 101 HD2 0.16 0.27 0.25 -0.04 3.68 4.32 1pocA1 PRO 101 HD3 0.10 0.36 0.08 -0.04 3.65 4.14 1pocA1 VAL 102 H -0.01 0.09 0.21 -0.55 8.24 7.99 1pocA1 VAL 102 HA 0.10 0.13 0.62 -0.75 4.13 4.22 1pocA1 VAL 102 HB -0.07 -0.03 0.12 -0.04 2.12 2.10 1pocA1 VAL 102 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1pocA1 VAL 102 HG23 -0.20 0.01 -0.00 -0.04 0.95 0.72 1pocA1 THR 103 H 0.10 0.86 0.42 -0.55 8.28 9.11 1pocA1 THR 103 HA 0.04 0.19 0.90 -0.75 4.39 4.77 1pocA1 THR 103 HB 0.04 -0.03 -0.06 -0.04 4.32 4.23 1pocA1 THR 103 HG23 0.04 0.02 -0.33 -0.04 1.22 0.91 1pocA1 GLY 104 H 0.11 0.19 0.34 -0.55 8.43 8.52 1pocA1 GLY 104 HA2 0.07 0.21 0.73 -0.51 4.01 4.51 1pocA1 GLY 104 HA3 0.08 0.05 0.34 -0.51 4.01 3.97 1pocA1 CYS 105 H 0.09 0.36 0.25 -0.55 8.50 8.65 1pocA1 CYS 105 HA 0.17 0.15 0.62 -0.75 4.58 4.77 1pocA1 CYS 105 HB2 0.12 0.13 -0.36 -0.04 2.97 2.82 1pocA1 CYS 105 HB3 0.08 0.06 -0.08 -0.04 2.97 2.99 1pocA1 GLY 106 H 0.13 -0.00 -0.08 -0.55 8.43 7.93 1pocA1 GLY 106 HA2 0.05 0.14 0.49 -0.51 4.01 4.17 1pocA1 GLY 106 HA3 0.04 0.13 0.35 -0.51 4.01 4.02 1pocA1 GLU 107 H 0.06 0.16 -0.04 -0.55 8.60 8.23 1pocA1 GLU 107 HA 0.06 0.07 0.26 -0.75 4.29 3.93 1pocA1 GLU 107 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 1pocA1 GLU 107 HB3 0.04 -0.00 -0.03 -0.04 1.99 1.96 1pocA1 GLU 107 HG2 0.05 -0.09 -0.01 -0.04 2.34 2.25 1pocA1 GLU 107 HG3 0.03 0.06 -0.03 -0.04 2.34 2.37 1pocA1 ARG 108 H 0.06 -0.27 0.00 -0.55 8.46 7.70 1pocA1 ARG 108 HA 0.01 0.17 0.44 -0.75 4.34 4.20 1pocA1 ARG 108 HB2 0.05 -0.15 0.09 -0.04 1.90 1.85 1pocA1 ARG 108 HB3 0.02 0.10 0.17 -0.04 1.80 2.04 1pocA1 ARG 108 HG2 0.09 -0.23 0.06 -0.04 1.67 1.55 1pocA1 ARG 108 HG3 0.09 0.06 -0.11 -0.04 1.67 1.67 1pocA1 ARG 108 HD2 -0.02 0.07 0.07 -0.04 3.22 3.29 1pocA1 ARG 108 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1pocA1 THR 109 H 0.03 -0.04 -1.60 -0.55 8.28 6.12 1pocA1 THR 109 HA 0.02 -0.03 0.39 -0.75 4.39 4.01 1pocA1 THR 109 HB 0.02 0.36 0.48 -0.04 4.32 5.14 1pocA1 THR 109 HG23 0.04 -0.04 -0.04 -0.04 1.22 1.14 1pocA1 GLU 110 H 0.02 0.14 0.13 -0.55 8.60 8.34 1pocA1 GLU 110 HA 0.03 -0.03 0.32 -0.75 4.29 3.85 1pocA1 GLU 110 HB2 0.02 0.03 0.16 -0.04 2.09 2.25 1pocA1 GLU 110 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 1pocA1 GLU 110 HG2 0.02 0.04 0.07 -0.04 2.34 2.42 1pocA1 GLU 110 HG3 0.02 0.04 0.07 -0.04 2.34 2.42 1pocA1 GLY 111 H 0.03 0.08 0.11 -0.55 8.43 8.10 1pocA1 GLY 111 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 1pocA1 GLY 111 HA3 0.03 0.17 0.56 -0.51 4.01 4.26 1pocA1 ARG 112 H 0.04 0.74 -0.79 -0.55 8.46 7.90 1pocA1 ARG 112 HA 0.06 0.13 0.79 -0.75 4.34 4.57 1pocA1 ARG 112 HB2 0.09 -0.05 -0.23 -0.04 1.90 1.67 1pocA1 ARG 112 HB3 0.07 0.01 0.04 -0.04 1.80 1.88 1pocA1 ARG 112 HG2 0.05 0.13 0.04 -0.04 1.67 1.85 1pocA1 ARG 112 HG3 0.07 -0.01 -0.02 -0.04 1.67 1.67 1pocA1 ARG 112 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.15 1pocA1 ARG 112 HD3 0.05 -0.04 -0.10 -0.04 3.22 3.09 1pocA1 CYS 113 H 0.10 0.25 0.06 -0.55 8.50 8.36 1pocA1 CYS 113 HA 0.11 -0.15 0.55 -0.75 4.58 4.33 1pocA1 CYS 113 HB2 0.10 0.04 -0.02 -0.04 2.97 3.06 1pocA1 CYS 113 HB3 0.15 0.09 0.18 -0.04 2.97 3.35 1pocA1 LEU 114 H 0.10 -0.07 0.09 -0.55 8.37 7.94 1pocA1 LEU 114 HA 0.15 0.26 0.65 -0.75 4.35 4.65 1pocA1 LEU 114 HB2 0.05 -0.04 0.02 -0.04 1.64 1.62 1pocA1 LEU 114 HB3 0.02 0.05 -0.01 -0.04 1.64 1.67 1pocA1 LEU 114 HG 0.06 -0.00 -0.28 -0.04 1.64 1.37 1pocA1 LEU 114 HD13 0.00 0.02 -0.09 -0.04 0.93 0.82 1pocA1 LEU 114 HD23 0.09 0.05 -0.53 -0.04 0.89 0.46 1pocA1 HIS 115 H 0.12 -0.12 -0.07 -0.55 8.41 7.79 1pocA1 HIS 115 HA -0.27 0.34 1.05 -0.75 4.63 5.00 1pocA1 HIS 115 HB2 -0.09 0.05 0.02 -0.04 3.26 3.21 1pocA1 HIS 115 HB3 -0.04 -0.06 0.16 -0.04 3.20 3.21 1pocA1 HIS 115 HD2 -0.10 -0.00 -0.01 -0.04 6.97 6.81 1pocA1 HIS 115 HE1 -0.03 -0.05 -0.17 -0.04 7.75 7.45 1pocA1 TYR 116 H -0.47 0.24 -0.25 -0.55 8.29 7.25 1pocA1 TYR 116 HA 0.06 -0.00 0.73 -0.75 4.56 4.59 1pocA1 TYR 116 HB2 0.08 0.12 0.14 -0.04 3.06 3.36 1pocA1 TYR 116 HB3 0.10 -0.07 0.05 -0.04 2.98 3.03 1pocA1 TYR 116 HD2 0.11 0.02 -0.36 -0.04 7.15 6.88 1pocA1 TYR 116 HE2 -0.04 0.00 -0.08 -0.04 6.85 6.69 1pocA1 THR 117 H 0.18 0.47 0.08 -0.55 8.28 8.46 1pocA1 THR 117 HA -0.01 0.19 0.81 -0.75 4.39 4.62 1pocA1 THR 117 HB 0.07 0.12 0.01 -0.04 4.32 4.48 1pocA1 THR 117 HG23 0.14 0.03 -0.16 -0.04 1.22 1.18 1pocA1 VAL 118 H 0.07 0.19 0.16 -0.55 8.24 8.11 1pocA1 VAL 118 HA 0.13 0.29 0.74 -0.75 4.13 4.53 1pocA1 VAL 118 HB 0.19 0.07 -0.19 -0.04 2.12 2.16 1pocA1 VAL 118 HG13 0.36 0.01 -0.30 -0.04 0.97 1.00 1pocA1 VAL 118 HG23 0.08 -0.03 -0.07 -0.04 0.95 0.90 1pocA1 ASP 119 H 0.07 0.88 0.11 -0.55 8.40 8.90 1pocA1 ASP 119 HA -0.01 0.08 0.72 -0.75 4.63 4.66 1pocA1 ASP 119 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 1pocA1 ASP 119 HB3 0.03 0.10 0.20 -0.04 2.70 2.98 1pocA1 LYS 120 H -0.11 0.23 -0.06 -0.55 8.42 7.92 1pocA1 LYS 120 HA -0.91 0.12 0.29 -0.75 4.32 3.06 1pocA1 LYS 120 HB2 -0.14 -0.00 0.01 -0.04 1.87 1.69 1pocA1 LYS 120 HB3 -0.25 0.04 0.08 -0.04 1.79 1.61 1pocA1 LYS 120 HG2 -0.12 -0.03 -0.07 -0.04 1.46 1.20 1pocA1 LYS 120 HG3 -0.08 0.02 -0.00 -0.04 1.46 1.36 1pocA1 LYS 120 HD2 -0.11 0.01 0.01 -0.04 1.69 1.56 1pocA1 LYS 120 HD3 -0.32 0.01 0.02 -0.04 1.68 1.35 1pocA1 LYS 120 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1pocA1 LYS 120 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pocA1 SER 121 H -0.09 0.01 -0.45 -0.55 8.46 7.38 1pocA1 SER 121 HA -0.05 0.15 0.66 -0.75 4.49 4.49 1pocA1 SER 121 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 1pocA1 SER 121 HB3 -0.03 -0.04 0.01 -0.04 3.93 3.83 1pocA1 LYS 122 H -0.01 0.32 -0.13 -0.55 8.42 8.05 1pocA1 LYS 122 HA 0.04 0.18 0.83 -0.75 4.32 4.62 1pocA1 LYS 122 HB2 0.07 0.07 0.16 -0.04 1.87 2.12 1pocA1 LYS 122 HB3 0.04 0.04 0.14 -0.04 1.79 1.97 1pocA1 LYS 122 HG2 0.01 -0.19 -0.29 -0.04 1.46 0.95 1pocA1 LYS 122 HG3 0.02 0.00 0.03 -0.04 1.46 1.48 1pocA1 LYS 122 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 1pocA1 LYS 122 HD3 0.01 0.00 -0.09 -0.04 1.68 1.57 1pocA1 LYS 122 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1pocA1 LYS 122 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1pocA1 PRO 123 HA 0.07 -0.01 0.52 -0.51 4.44 4.51 1pocA1 PRO 123 HB2 0.01 0.10 -0.05 -0.04 2.28 2.31 1pocA1 PRO 123 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 1pocA1 PRO 123 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1pocA1 PRO 123 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1pocA1 PRO 123 HD2 0.03 0.09 0.21 -0.04 3.68 3.96 1pocA1 PRO 123 HD3 0.03 0.19 0.26 -0.04 3.65 4.09 1pocA1 LYS 124 H -0.08 0.02 0.09 -0.55 8.42 7.90 1pocA1 LYS 124 HA -0.15 0.15 0.02 -0.75 4.32 3.59 1pocA1 LYS 124 HB2 -0.18 -0.03 -0.00 -0.04 1.87 1.61 1pocA1 LYS 124 HB3 -0.24 -0.06 -0.25 -0.04 1.79 1.19 1pocA1 LYS 124 HG2 -0.74 -0.07 -0.26 -0.04 1.46 0.35 1pocA1 LYS 124 HG3 -0.52 0.01 -0.01 -0.04 1.46 0.91 1pocA1 LYS 124 HD2 -0.23 -0.00 -0.04 -0.04 1.69 1.38 1pocA1 LYS 124 HD3 -0.25 0.02 -0.16 -0.04 1.68 1.26 1pocA1 LYS 124 HE2 -0.40 -0.09 -0.01 -0.04 2.99 2.45 1pocA1 LYS 124 HE3 -0.62 0.02 -0.02 -0.04 2.99 2.33 1pocA1 VAL 125 H -0.09 0.88 0.34 -0.55 8.24 8.82 1pocA1 VAL 125 HA -0.05 0.01 0.63 -0.75 4.13 3.96 1pocA1 VAL 125 HB -0.01 0.11 -0.18 -0.04 2.12 2.00 1pocA1 VAL 125 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 1pocA1 VAL 125 HG23 0.02 0.02 0.08 -0.04 0.95 1.02 1pocA1 TYR 126 H 0.09 0.14 0.16 -0.55 8.29 8.13 1pocA1 TYR 126 HA -0.07 0.11 0.46 -0.75 4.56 4.31 1pocA1 TYR 126 HB2 -0.11 0.18 0.17 -0.04 3.06 3.25 1pocA1 TYR 126 HB3 -0.22 0.01 -0.16 -0.04 2.98 2.57 1pocA1 TYR 126 HD2 -0.08 0.02 -0.08 -0.04 7.15 6.97 1pocA1 TYR 126 HE2 -0.16 0.00 -0.06 -0.04 6.85 6.59 1pocA1 GLN 127 H 0.04 0.33 0.39 -0.55 8.47 8.69 1pocA1 GLN 127 HA -0.21 0.12 0.74 -0.75 4.36 4.25 1pocA1 GLN 127 HB2 -0.27 0.01 -0.01 -0.04 2.15 1.85 1pocA1 GLN 127 HB3 -0.40 0.01 0.09 -0.04 2.02 1.68 1pocA1 GLN 127 HG2 -0.09 0.02 -0.14 -0.04 2.40 2.15 1pocA1 GLN 127 HG3 -0.05 0.05 -0.81 -0.04 2.39 1.54 1pocA1 GLN 127 HE21 0.05 0.30 -0.42 -0.04 6.97 6.86 1pocA1 GLN 127 HE22 0.02 0.31 -0.04 -0.04 7.69 7.93 1pocA1 TRP 128 H -0.12 0.16 0.20 -0.55 7.97 7.67 1pocA1 TRP 128 HA 0.06 0.22 0.77 -0.75 4.62 4.92 1pocA1 TRP 128 HB2 -0.12 -0.02 0.07 -0.04 3.23 3.12 1pocA1 TRP 128 HB3 -0.03 0.03 -0.10 -0.04 3.23 3.09 1pocA1 TRP 128 HD1 -0.05 0.02 0.01 -0.04 7.22 7.16 1pocA1 TRP 128 HE1 -0.03 -0.05 -0.03 -0.04 10.20 10.04 1pocA1 TRP 128 HE3 0.16 0.12 -0.40 -0.04 7.59 7.43 1pocA1 TRP 128 HZ2 -0.05 -0.05 -0.41 -0.04 7.44 6.90 1pocA1 TRP 128 HZ3 0.31 0.08 -0.29 -0.04 7.13 7.18 1pocA1 TRP 128 HH2 0.11 0.02 -0.15 -0.04 7.19 7.13 1pocA1 PHE 129 H 0.45 0.57 0.40 -0.55 8.34 9.20 1pocA1 PHE 129 HA 0.08 0.11 0.89 -0.75 4.62 4.95 1pocA1 PHE 129 HB2 0.10 -0.04 -0.06 -0.04 3.15 3.11 1pocA1 PHE 129 HB3 0.08 0.11 -0.02 -0.04 3.06 3.20 1pocA1 PHE 129 HD2 -0.14 0.00 -0.09 -0.04 7.28 7.01 1pocA1 PHE 129 HE2 -0.77 0.05 -0.07 -0.04 7.38 6.55 1pocA1 PHE 129 HZ -0.27 0.04 -0.12 -0.04 7.32 6.93 1pocA1 ASP 130 H 0.25 0.12 0.20 -0.55 8.40 8.42 1pocA1 ASP 130 HA 0.14 0.16 0.55 -0.75 4.63 4.73 1pocA1 ASP 130 HB2 0.15 -0.02 0.04 -0.04 2.71 2.84 1pocA1 ASP 130 HB3 0.11 0.16 0.10 -0.04 2.70 3.03 1pocA1 LEU 131 H 0.14 0.22 0.19 -0.55 8.37 8.38 1pocA1 LEU 131 HA 0.19 0.06 0.74 -0.75 4.35 4.59 1pocA1 LEU 131 HB2 0.32 0.18 -0.04 -0.04 1.64 2.06 1pocA1 LEU 131 HB3 0.49 -0.06 0.05 -0.04 1.64 2.08 1pocA1 LEU 131 HG 0.12 0.11 0.01 -0.04 1.64 1.85 1pocA1 LEU 131 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1pocA1 LEU 131 HD23 0.24 -0.02 -0.23 -0.04 0.89 0.84 1pocA1 ARG 132 H 0.04 0.05 0.09 -0.55 8.46 8.09 1pocA1 ARG 132 HA 0.01 0.03 0.30 -0.75 4.34 3.93 1pocA1 ARG 132 HB2 -0.44 0.00 -0.21 -0.04 1.90 1.21 1pocA1 ARG 132 HB3 -0.18 0.06 0.00 -0.04 1.80 1.64 1pocA1 ARG 132 HG2 -0.15 -0.00 0.00 -0.04 1.67 1.49 1pocA1 ARG 132 HG3 -0.31 -0.04 0.04 -0.04 1.67 1.31 1pocA1 ARG 132 HD2 -0.54 0.08 -0.04 -0.04 3.22 2.67 1pocA1 ARG 132 HD3 -0.26 -0.01 -0.01 -0.04 3.22 2.90 1pocA1 LYS 133 H 0.05 0.07 0.14 -0.55 8.42 8.13 1pocA1 LYS 133 HA 0.16 0.17 0.33 -0.75 4.32 4.23 1pocA1 LYS 133 HB2 0.06 -0.07 0.05 -0.04 1.87 1.87 1pocA1 LYS 133 HB3 0.08 0.08 -0.15 -0.04 1.79 1.75 1pocA1 LYS 133 HG2 0.06 0.02 0.05 -0.04 1.46 1.55 1pocA1 LYS 133 HG3 0.05 -0.03 0.00 -0.04 1.46 1.44 1pocA1 LYS 133 HD2 0.07 -0.03 0.01 -0.04 1.69 1.71 1pocA1 LYS 133 HD3 0.09 0.10 -0.01 -0.04 1.68 1.82 1pocA1 LYS 133 HE2 0.04 0.04 0.03 -0.04 2.99 3.06 1pocA1 LYS 133 HE3 0.04 0.06 0.01 -0.04 2.99 3.06 1pocA1 TYR 134 H 0.25 0.15 -0.04 -0.55 8.29 8.11 1pocA1 TYR 134 HA -0.05 0.18 0.33 -0.75 4.56 4.27 1pocA1 TYR 134 HB2 -0.09 0.06 -0.07 -0.04 3.06 2.93 1pocA1 TYR 134 HB3 -0.05 -0.00 -0.14 -0.04 2.98 2.74 1pocA1 TYR 134 HD2 -0.71 0.01 -0.05 -0.04 7.15 6.36 1pocA1 TYR 134 HE2 -0.35 0.03 -0.01 -0.04 6.85 6.48