============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 9 1.040 -13.061 -3.336 -12.432 -99.200 -91.000 TRP6 9 1.020 -13.931 -1.149 -11.975 -99.200 -91.000 HIS 13 0.900 -14.063 -2.494 -24.523 -99.200 -91.000 TYR 16 0.840 -4.648 4.445 -18.031 -99.200 -91.000 TYR 21 0.840 1.461 13.082 -15.684 -99.200 -91.000 HIS 32 0.900 7.491 4.043 -22.970 -99.200 -91.000 PHE 38 1.000 -3.622 0.471 -17.485 -99.200 -91.000 TRP 41 1.040 -1.338 -6.422 -16.119 -99.200 -91.000 TRP6 41 1.020 -1.120 -8.551 -15.039 -99.200 -91.000 PHE 49 1.000 -6.434 -2.373 -19.196 -99.200 -91.000 PHE 63 1.000 2.721 9.027 -8.672 -99.200 -91.000 HIS 68 0.900 -2.228 9.279 2.115 -99.200 -91.000 PHE 74 1.000 2.254 5.950 1.620 -99.200 -91.000 HIS 83 0.900 -2.237 3.005 0.239 -99.200 -91.000 PHE 85 1.000 -8.649 2.839 -0.333 -99.200 -91.000 HIS 96 0.900 -4.156 6.655 -1.708 -99.200 -91.000 PHE 97 1.000 1.348 3.817 -7.873 -99.200 -91.000 TRP 103 1.040 8.560 6.553 -7.087 -99.200 -91.000 TRP6 103 1.020 8.380 4.223 -6.552 -99.200 -91.000 PHE 107 1.000 18.110 -4.236 -13.450 -99.200 -91.000 TYR 110 0.840 14.281 3.415 -4.359 -99.200 -91.000 HIS 113 0.900 6.530 -1.639 -16.600 -99.200 -91.000 HIS 118 0.900 1.592 -6.578 -6.373 -99.200 -91.000 HIS 122 0.900 -2.571 -6.298 -4.950 -99.200 -91.000 HIS 128 0.900 -0.474 -9.982 -2.359 -99.200 -91.000 TYR 137 0.840 8.537 -12.894 -3.010 -99.200 -91.000 TYR 140 0.840 11.299 -3.871 -4.924 -99.200 -91.000 PHE 142 1.000 18.391 -5.322 -8.000 -99.200 -91.000 TYR 160 0.840 -12.000 -9.959 -17.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4aykA4 VAL 1 HA -0.02 -0.01 0.14 -0.75 4.13 3.48 4aykA4 VAL 1 HB -0.02 -0.04 -0.06 -0.04 2.12 1.97 4aykA4 VAL 1 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.88 4aykA4 VAL 1 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 4aykA4 LEU 2 H -0.02 0.18 0.08 -0.55 8.37 8.05 4aykA4 LEU 2 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 4aykA4 LEU 2 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 4aykA4 LEU 2 HB3 -0.03 -0.02 0.15 -0.04 1.64 1.71 4aykA4 LEU 2 HG -0.04 0.04 -0.20 -0.04 1.64 1.40 4aykA4 LEU 2 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.88 4aykA4 LEU 2 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 4aykA4 THR 3 H -0.04 0.08 -0.07 -0.55 8.28 7.71 4aykA4 THR 3 HA -0.06 0.08 0.74 -0.75 4.39 4.40 4aykA4 THR 3 HB -0.09 0.07 -0.08 -0.04 4.32 4.18 4aykA4 THR 3 HG23 -0.09 -0.01 -0.05 -0.04 1.22 1.04 4aykA4 GLU 4 H -0.06 0.06 0.08 -0.55 8.60 8.13 4aykA4 GLU 4 HA -0.03 0.04 0.44 -0.75 4.29 3.98 4aykA4 GLU 4 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 4aykA4 GLU 4 HB3 -0.04 -0.00 0.11 -0.04 1.99 2.01 4aykA4 GLU 4 HG2 -0.03 0.03 -0.22 -0.04 2.34 2.08 4aykA4 GLU 4 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 4aykA4 GLY 5 H -0.03 0.04 0.15 -0.55 8.43 8.04 4aykA4 GLY 5 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.74 4aykA4 GLY 5 HA3 -0.04 0.00 0.39 -0.51 4.01 3.85 4aykA4 ASN 6 H -0.05 0.03 0.16 -0.55 8.53 8.13 4aykA4 ASN 6 HA -0.04 0.11 0.57 -0.75 4.76 4.64 4aykA4 ASN 6 HB2 -0.05 -0.02 0.06 -0.04 2.88 2.83 4aykA4 ASN 6 HB3 -0.04 0.10 -0.00 -0.04 2.79 2.81 4aykA4 ASN 6 HD21 -0.03 0.06 0.02 -0.04 7.03 7.04 4aykA4 ASN 6 HD22 -0.02 -0.07 -0.02 -0.04 7.74 7.59 4aykA4 PRO 7 HA -0.13 0.03 0.40 -0.51 4.44 4.22 4aykA4 PRO 7 HB2 -0.13 0.08 0.11 -0.04 2.28 2.30 4aykA4 PRO 7 HB3 -0.11 -0.03 0.09 -0.04 2.02 1.93 4aykA4 PRO 7 HG2 -0.05 0.03 0.15 -0.04 2.03 2.12 4aykA4 PRO 7 HG3 -0.05 -0.04 0.10 -0.04 2.03 2.00 4aykA4 PRO 7 HD2 -0.04 0.05 0.19 -0.04 3.68 3.84 4aykA4 PRO 7 HD3 -0.05 0.17 0.19 -0.04 3.65 3.92 4aykA4 ARG 8 H -0.17 0.22 0.28 -0.55 8.46 8.24 4aykA4 ARG 8 HA -0.11 0.19 0.72 -0.75 4.34 4.39 4aykA4 ARG 8 HB2 -0.08 -0.02 -0.07 -0.04 1.90 1.70 4aykA4 ARG 8 HB3 -0.01 0.03 0.01 -0.04 1.80 1.78 4aykA4 ARG 8 HG2 -0.00 0.14 -0.02 -0.04 1.67 1.75 4aykA4 ARG 8 HG3 -0.06 -0.08 -0.81 -0.04 1.67 0.68 4aykA4 ARG 8 HD2 -0.09 -0.05 -0.08 -0.04 3.22 2.95 4aykA4 ARG 8 HD3 -0.12 0.03 -0.04 -0.04 3.22 3.05 4aykA4 TRP 9 H 0.30 0.21 0.12 -0.55 7.97 8.06 4aykA4 TRP 9 HA 0.04 0.03 0.67 -0.75 4.62 4.60 4aykA4 TRP 9 HB2 0.13 0.09 0.15 -0.04 3.23 3.56 4aykA4 TRP 9 HB3 0.06 -0.09 0.06 -0.04 3.23 3.21 4aykA4 TRP 9 HD1 0.10 0.05 0.09 -0.04 7.22 7.41 4aykA4 TRP 9 HE1 0.07 0.31 0.07 -0.04 10.20 10.61 4aykA4 TRP 9 HE3 0.03 -0.08 0.02 -0.04 7.59 7.53 4aykA4 TRP 9 HZ2 0.07 0.04 0.02 -0.04 7.44 7.52 4aykA4 TRP 9 HZ3 0.03 -0.06 -0.03 -0.04 7.13 7.04 4aykA4 TRP 9 HH2 0.05 0.14 0.01 -0.04 7.19 7.34 4aykA4 GLU 10 H 0.14 0.12 0.21 -0.55 8.60 8.51 4aykA4 GLU 10 HA 0.08 0.17 0.50 -0.75 4.29 4.29 4aykA4 GLU 10 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 4aykA4 GLU 10 HB3 0.03 -0.03 0.10 -0.04 1.99 2.06 4aykA4 GLU 10 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 4aykA4 GLU 10 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 4aykA4 GLN 11 H 0.22 -0.03 -0.22 -0.55 8.47 7.89 4aykA4 GLN 11 HA 0.01 0.10 0.65 -0.75 4.36 4.36 4aykA4 GLN 11 HB2 -0.03 -0.08 0.13 -0.04 2.15 2.13 4aykA4 GLN 11 HB3 0.07 -0.03 0.08 -0.04 2.02 2.10 4aykA4 GLN 11 HG2 0.25 -0.12 0.04 -0.04 2.40 2.53 4aykA4 GLN 11 HG3 0.02 0.10 -0.22 -0.04 2.39 2.24 4aykA4 GLN 11 HE21 -0.18 -0.03 0.06 -0.04 6.97 6.78 4aykA4 GLN 11 HE22 -0.05 -0.10 0.08 -0.04 7.69 7.58 4aykA4 THR 12 H -0.20 0.09 0.16 -0.55 8.28 7.77 4aykA4 THR 12 HA -0.06 0.24 0.65 -0.75 4.39 4.46 4aykA4 THR 12 HB -0.08 0.05 0.08 -0.04 4.32 4.33 4aykA4 THR 12 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 4aykA4 HIS 13 H -0.17 -0.01 -0.12 -0.55 8.41 7.56 4aykA4 HIS 13 HA -0.28 0.24 0.96 -0.75 4.63 4.80 4aykA4 HIS 13 HB2 -0.09 -0.07 0.06 -0.04 3.26 3.12 4aykA4 HIS 13 HB3 -0.14 0.05 -0.06 -0.04 3.20 3.01 4aykA4 HIS 13 HD2 -0.05 -0.03 -0.04 -0.04 6.97 6.82 4aykA4 HIS 13 HE1 -0.04 0.06 -0.06 -0.04 7.75 7.67 4aykA4 LEU 14 H -0.43 0.65 0.32 -0.55 8.37 8.37 4aykA4 LEU 14 HA -0.27 0.13 0.88 -0.75 4.35 4.34 4aykA4 LEU 14 HB2 -0.47 -0.01 0.02 -0.04 1.64 1.14 4aykA4 LEU 14 HB3 -0.25 -0.01 0.02 -0.04 1.64 1.36 4aykA4 LEU 14 HG -0.41 -0.03 -0.41 -0.04 1.64 0.75 4aykA4 LEU 14 HD13 -0.18 0.01 -0.11 -0.04 0.93 0.61 4aykA4 LEU 14 HD23 -0.55 0.03 -0.11 -0.04 0.89 0.21 4aykA4 THR 15 H -0.18 0.16 0.25 -0.55 8.28 7.95 4aykA4 THR 15 HA -0.13 0.21 1.03 -0.75 4.39 4.75 4aykA4 THR 15 HB -0.14 0.10 0.12 -0.04 4.32 4.36 4aykA4 THR 15 HG23 -0.10 0.02 -0.21 -0.04 1.22 0.89 4aykA4 TYR 16 H -0.47 0.43 0.31 -0.55 8.29 8.00 4aykA4 TYR 16 HA -0.01 0.20 0.83 -0.75 4.56 4.83 4aykA4 TYR 16 HB2 0.11 0.06 0.06 -0.04 3.06 3.25 4aykA4 TYR 16 HB3 0.07 0.04 -0.19 -0.04 2.98 2.86 4aykA4 TYR 16 HD2 -0.27 0.00 -0.31 -0.04 7.15 6.53 4aykA4 TYR 16 HE2 -0.29 -0.02 -0.18 -0.04 6.85 6.31 4aykA4 ARG 17 H 0.16 0.50 0.30 -0.55 8.46 8.86 4aykA4 ARG 17 HA -0.05 0.06 0.82 -0.75 4.34 4.42 4aykA4 ARG 17 HB2 -0.05 0.06 -0.16 -0.04 1.90 1.72 4aykA4 ARG 17 HB3 0.01 -0.06 0.01 -0.04 1.80 1.71 4aykA4 ARG 17 HG2 -0.01 -0.01 -0.43 -0.04 1.67 1.18 4aykA4 ARG 17 HG3 -0.03 0.12 0.13 -0.04 1.67 1.85 4aykA4 ARG 17 HD2 -0.02 0.05 -0.22 -0.04 3.22 2.99 4aykA4 ARG 17 HD3 -0.00 -0.08 -0.17 -0.04 3.22 2.92 4aykA4 ILE 18 H 0.01 0.16 0.10 -0.55 8.25 7.97 4aykA4 ILE 18 HA -0.07 0.18 0.80 -0.75 4.18 4.33 4aykA4 ILE 18 HB -0.26 -0.02 0.11 -0.04 1.89 1.68 4aykA4 ILE 18 HG12 -0.03 0.06 -0.08 -0.04 1.49 1.40 4aykA4 ILE 18 HG13 0.14 -0.05 -0.07 -0.04 1.21 1.18 4aykA4 ILE 18 HG23 -0.54 -0.03 -0.20 -0.04 0.93 0.12 4aykA4 ILE 18 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.86 4aykA4 GLU 19 H -0.07 0.67 0.39 -0.55 8.60 9.04 4aykA4 GLU 19 HA -0.02 0.06 0.42 -0.75 4.29 3.98 4aykA4 GLU 19 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 4aykA4 GLU 19 HB3 -0.02 -0.08 0.18 -0.04 1.99 2.03 4aykA4 GLU 19 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 4aykA4 GLU 19 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 4aykA4 ASN 20 H -0.08 0.15 -0.02 -0.55 8.53 8.04 4aykA4 ASN 20 HA -0.03 0.12 0.60 -0.75 4.76 4.70 4aykA4 ASN 20 HB2 0.07 -0.09 -0.02 -0.04 2.88 2.79 4aykA4 ASN 20 HB3 0.04 0.04 0.03 -0.04 2.79 2.86 4aykA4 ASN 20 HD21 0.03 -0.07 -0.11 -0.04 7.03 6.85 4aykA4 ASN 20 HD22 0.02 0.03 -0.11 -0.04 7.74 7.64 4aykA4 TYR 21 H 0.14 0.16 0.10 -0.55 8.29 8.14 4aykA4 TYR 21 HA -0.05 0.09 0.73 -0.75 4.56 4.57 4aykA4 TYR 21 HB2 -0.03 -0.02 0.05 -0.04 3.06 3.02 4aykA4 TYR 21 HB3 -0.06 0.15 -0.08 -0.04 2.98 2.95 4aykA4 TYR 21 HD2 -0.01 0.03 0.02 -0.04 7.15 7.16 4aykA4 TYR 21 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 4aykA4 THR 22 H -0.36 0.09 0.15 -0.55 8.28 7.61 4aykA4 THR 22 HA -0.17 0.14 0.45 -0.75 4.39 4.05 4aykA4 THR 22 HB -0.80 0.05 0.13 -0.04 4.32 3.65 4aykA4 THR 22 HG23 -0.23 -0.07 0.10 -0.04 1.22 0.98 4aykA4 PRO 23 HA -0.01 0.08 0.29 -0.51 4.44 4.29 4aykA4 PRO 23 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.22 4aykA4 PRO 23 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 4aykA4 PRO 23 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 4aykA4 PRO 23 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 4aykA4 PRO 23 HD2 -0.05 0.06 0.22 -0.04 3.68 3.87 4aykA4 PRO 23 HD3 -0.03 0.24 0.24 -0.04 3.65 4.06 4aykA4 ASP 24 H -0.04 0.00 -0.55 -0.55 8.40 7.27 4aykA4 ASP 24 HA -0.01 0.04 0.37 -0.75 4.63 4.28 4aykA4 ASP 24 HB2 0.01 -0.05 0.05 -0.04 2.71 2.69 4aykA4 ASP 24 HB3 0.02 0.02 0.03 -0.04 2.70 2.74 4aykA4 LEU 25 H -0.03 0.28 -0.21 -0.55 8.37 7.87 4aykA4 LEU 25 HA -0.00 0.17 0.80 -0.75 4.35 4.56 4aykA4 LEU 25 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.54 4aykA4 LEU 25 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.51 4aykA4 LEU 25 HG 0.04 -0.06 -0.64 -0.04 1.64 0.95 4aykA4 LEU 25 HD13 0.09 -0.00 -0.31 -0.04 0.93 0.67 4aykA4 LEU 25 HD23 0.04 0.02 0.01 -0.04 0.89 0.91 4aykA4 PRO 26 HA -0.07 0.17 0.33 -0.51 4.44 4.36 4aykA4 PRO 26 HB2 -0.08 -0.23 0.12 -0.04 2.28 2.05 4aykA4 PRO 26 HB3 -0.06 0.13 0.15 -0.04 2.02 2.20 4aykA4 PRO 26 HG2 -0.03 -0.08 0.05 -0.04 2.03 1.93 4aykA4 PRO 26 HG3 -0.03 0.12 0.09 -0.04 2.03 2.17 4aykA4 PRO 26 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 4aykA4 PRO 26 HD3 -0.02 0.26 0.16 -0.04 3.65 4.00 4aykA4 ARG 27 H -0.21 0.16 0.19 -0.55 8.46 8.04 4aykA4 ARG 27 HA -0.38 0.19 0.67 -0.75 4.34 4.07 4aykA4 ARG 27 HB2 -1.30 0.05 0.03 -0.04 1.90 0.64 4aykA4 ARG 27 HB3 -1.30 0.09 0.08 -0.04 1.80 0.63 4aykA4 ARG 27 HG2 -0.28 -0.05 0.19 -0.04 1.67 1.48 4aykA4 ARG 27 HG3 -0.26 0.00 0.01 -0.04 1.67 1.37 4aykA4 ARG 27 HD2 -0.33 0.05 0.03 -0.04 3.22 2.93 4aykA4 ARG 27 HD3 -0.17 0.02 0.03 -0.04 3.22 3.05 4aykA4 ALA 28 H -0.15 0.09 0.07 -0.55 8.40 7.86 4aykA4 ALA 28 HA -0.04 0.12 0.38 -0.75 4.34 4.04 4aykA4 ALA 28 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 4aykA4 ASP 29 H -0.04 0.05 -0.43 -0.55 8.40 7.43 4aykA4 ASP 29 HA 0.02 0.12 0.44 -0.75 4.63 4.45 4aykA4 ASP 29 HB2 -0.00 0.06 -0.06 -0.04 2.71 2.67 4aykA4 ASP 29 HB3 0.02 0.03 -0.05 -0.04 2.70 2.66 4aykA4 VAL 30 H 0.03 0.21 -0.36 -0.55 8.24 7.56 4aykA4 VAL 30 HA 0.04 0.03 0.40 -0.75 4.13 3.85 4aykA4 VAL 30 HB 0.25 0.04 0.18 -0.04 2.12 2.55 4aykA4 VAL 30 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 4aykA4 VAL 30 HG23 0.02 0.01 0.02 -0.04 0.95 0.95 4aykA4 ASP 31 H 0.11 0.70 -0.13 -0.55 8.40 8.53 4aykA4 ASP 31 HA 0.17 0.02 0.35 -0.75 4.63 4.41 4aykA4 ASP 31 HB2 0.09 0.08 0.10 -0.04 2.71 2.94 4aykA4 ASP 31 HB3 0.13 -0.02 -0.02 -0.04 2.70 2.75 4aykA4 HIS 32 H 0.14 0.36 -0.41 -0.55 8.41 7.95 4aykA4 HIS 32 HA -0.01 0.02 0.37 -0.75 4.63 4.26 4aykA4 HIS 32 HB2 -0.01 0.13 0.18 -0.04 3.26 3.53 4aykA4 HIS 32 HB3 -0.03 0.08 0.13 -0.04 3.20 3.34 4aykA4 HIS 32 HD2 -0.05 0.00 -0.03 -0.04 6.97 6.85 4aykA4 HIS 32 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 4aykA4 ALA 33 H 0.05 0.43 -0.18 -0.55 8.40 8.15 4aykA4 ALA 33 HA -0.31 0.00 0.39 -0.75 4.34 3.66 4aykA4 ALA 33 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 4aykA4 ILE 34 H -0.00 0.50 -0.24 -0.55 8.25 7.96 4aykA4 ILE 34 HA -0.11 0.03 0.42 -0.75 4.18 3.76 4aykA4 ILE 34 HB 0.08 0.06 0.09 -0.04 1.89 2.08 4aykA4 ILE 34 HG12 -0.01 0.21 0.01 -0.04 1.49 1.66 4aykA4 ILE 34 HG13 -0.01 -0.05 -0.08 -0.04 1.21 1.03 4aykA4 ILE 34 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 4aykA4 ILE 34 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.56 4aykA4 GLU 35 H 0.01 0.76 -0.09 -0.55 8.60 8.73 4aykA4 GLU 35 HA 0.16 0.01 0.41 -0.75 4.29 4.11 4aykA4 GLU 35 HB2 0.10 -0.01 0.07 -0.04 2.09 2.21 4aykA4 GLU 35 HB3 -0.03 0.07 0.15 -0.04 1.99 2.14 4aykA4 GLU 35 HG2 0.02 -0.00 -0.20 -0.04 2.34 2.11 4aykA4 GLU 35 HG3 0.09 -0.02 0.02 -0.04 2.34 2.39 4aykA4 LYS 36 H -0.21 0.61 -0.15 -0.55 8.42 8.12 4aykA4 LYS 36 HA -0.13 0.02 0.40 -0.75 4.32 3.85 4aykA4 LYS 36 HB2 -0.61 0.09 0.13 -0.04 1.87 1.44 4aykA4 LYS 36 HB3 -0.35 -0.04 -0.03 -0.04 1.79 1.33 4aykA4 LYS 36 HG2 -0.28 -0.02 0.02 -0.04 1.46 1.14 4aykA4 LYS 36 HG3 -0.59 0.08 0.05 -0.04 1.46 0.96 4aykA4 LYS 36 HD2 -0.57 -0.02 -0.07 -0.04 1.69 0.99 4aykA4 LYS 36 HD3 -0.33 -0.01 -0.02 -0.04 1.68 1.27 4aykA4 LYS 36 HE2 -0.57 0.00 -0.02 -0.04 2.99 2.36 4aykA4 LYS 36 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.80 4aykA4 ALA 37 H -0.04 0.42 -0.30 -0.55 8.40 7.94 4aykA4 ALA 37 HA 0.05 -0.00 0.36 -0.75 4.34 3.99 4aykA4 ALA 37 HB3 -0.14 0.03 0.02 -0.04 1.41 1.28 4aykA4 PHE 38 H -0.18 0.45 -0.18 -0.55 8.34 7.87 4aykA4 PHE 38 HA -0.35 0.03 0.33 -0.75 4.62 3.87 4aykA4 PHE 38 HB2 -0.19 0.10 0.11 -0.04 3.15 3.13 4aykA4 PHE 38 HB3 -0.36 -0.03 -0.06 -0.04 3.06 2.57 4aykA4 PHE 38 HD2 -1.60 0.08 -0.08 -0.04 7.28 5.63 4aykA4 PHE 38 HE2 -1.01 -0.01 -0.13 -0.04 7.38 6.19 4aykA4 PHE 38 HZ -0.43 0.01 -0.13 -0.04 7.32 6.72 4aykA4 GLN 39 H 0.06 0.52 -0.26 -0.55 8.47 8.24 4aykA4 GLN 39 HA 0.10 0.02 0.38 -0.75 4.36 4.10 4aykA4 GLN 39 HB2 -0.03 0.07 0.17 -0.04 2.15 2.33 4aykA4 GLN 39 HB3 0.00 -0.04 0.00 -0.04 2.02 1.95 4aykA4 GLN 39 HG2 0.06 0.12 0.07 -0.04 2.40 2.61 4aykA4 GLN 39 HG3 0.00 -0.09 -0.06 -0.04 2.39 2.20 4aykA4 GLN 39 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 4aykA4 GLN 39 HE22 0.03 0.01 -0.01 -0.04 7.69 7.69 4aykA4 LEU 40 H -0.08 0.62 -0.17 -0.55 8.37 8.19 4aykA4 LEU 40 HA -0.15 -0.01 0.40 -0.75 4.35 3.83 4aykA4 LEU 40 HB2 -0.47 0.15 0.14 -0.04 1.64 1.42 4aykA4 LEU 40 HB3 -0.52 -0.12 -0.01 -0.04 1.64 0.96 4aykA4 LEU 40 HG -0.10 0.22 0.06 -0.04 1.64 1.78 4aykA4 LEU 40 HD13 -0.11 -0.04 -0.11 -0.04 0.93 0.63 4aykA4 LEU 40 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.72 4aykA4 TRP 41 H -0.08 0.43 -0.23 -0.55 7.97 7.55 4aykA4 TRP 41 HA 0.01 -0.00 0.47 -0.75 4.62 4.34 4aykA4 TRP 41 HB2 -0.05 0.07 0.09 -0.04 3.23 3.31 4aykA4 TRP 41 HB3 0.07 -0.00 -0.04 -0.04 3.23 3.22 4aykA4 TRP 41 HD1 -0.33 0.07 -0.16 -0.04 7.22 6.77 4aykA4 TRP 41 HE1 -0.22 -0.01 -0.01 -0.04 10.20 9.92 4aykA4 TRP 41 HE3 0.00 0.05 -0.02 -0.04 7.59 7.58 4aykA4 TRP 41 HZ2 -0.16 0.02 -0.08 -0.04 7.44 7.18 4aykA4 TRP 41 HZ3 -0.02 -0.02 -0.11 -0.04 7.13 6.94 4aykA4 TRP 41 HH2 -0.10 -0.10 -0.04 -0.04 7.19 6.92 4aykA4 SER 42 H 0.28 0.63 -0.03 -0.55 8.46 8.79 4aykA4 SER 42 HA 0.25 0.08 0.46 -0.75 4.49 4.53 4aykA4 SER 42 HB2 0.46 -0.10 0.04 -0.04 3.95 4.31 4aykA4 SER 42 HB3 0.19 -0.05 0.09 -0.04 3.93 4.12 4aykA4 ASN 43 H 0.08 0.51 -0.29 -0.55 8.53 8.28 4aykA4 ASN 43 HA 0.04 0.00 0.39 -0.75 4.76 4.44 4aykA4 ASN 43 HB2 -0.03 0.11 0.13 -0.04 2.88 3.05 4aykA4 ASN 43 HB3 -0.01 -0.10 0.03 -0.04 2.79 2.67 4aykA4 ASN 43 HD21 -0.02 -0.13 -0.13 -0.04 7.03 6.71 4aykA4 ASN 43 HD22 -0.04 -0.09 -0.06 -0.04 7.74 7.51 4aykA4 VAL 44 H 0.07 0.30 -0.41 -0.55 8.24 7.65 4aykA4 VAL 44 HA 0.04 0.12 0.80 -0.75 4.13 4.33 4aykA4 VAL 44 HB 0.06 -0.09 0.18 -0.04 2.12 2.23 4aykA4 VAL 44 HG13 -0.01 -0.04 -0.05 -0.04 0.97 0.82 4aykA4 VAL 44 HG23 0.07 0.09 0.05 -0.04 0.95 1.13 4aykA4 THR 45 H 0.10 0.45 -0.30 -0.55 8.28 7.98 4aykA4 THR 45 HA 0.08 0.14 0.80 -0.75 4.39 4.66 4aykA4 THR 45 HB 0.03 -0.07 0.04 -0.04 4.32 4.29 4aykA4 THR 45 HG23 0.16 -0.02 -0.24 -0.04 1.22 1.07 4aykA4 PRO 46 HA 0.04 0.09 0.38 -0.51 4.44 4.43 4aykA4 PRO 46 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 4aykA4 PRO 46 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 4aykA4 PRO 46 HG2 0.05 0.04 -0.07 -0.04 2.03 2.00 4aykA4 PRO 46 HG3 0.06 0.02 -0.10 -0.04 2.03 1.97 4aykA4 PRO 46 HD2 0.06 0.13 0.14 -0.04 3.68 3.96 4aykA4 PRO 46 HD3 0.06 0.10 -0.03 -0.04 3.65 3.74 4aykA4 LEU 47 H -0.01 -0.05 -0.90 -0.55 8.37 6.87 4aykA4 LEU 47 HA -0.12 0.18 0.53 -0.75 4.35 4.19 4aykA4 LEU 47 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.48 4aykA4 LEU 47 HB3 -0.39 -0.00 -0.01 -0.04 1.64 1.21 4aykA4 LEU 47 HG -0.24 -0.09 -0.04 -0.04 1.64 1.23 4aykA4 LEU 47 HD13 -0.50 0.00 -0.06 -0.04 0.93 0.33 4aykA4 LEU 47 HD23 -0.64 0.02 -0.01 -0.04 0.89 0.22 4aykA4 THR 48 H -0.23 0.39 0.36 -0.55 8.28 8.26 4aykA4 THR 48 HA -0.03 0.16 0.86 -0.75 4.39 4.62 4aykA4 THR 48 HB -0.17 -0.03 0.06 -0.04 4.32 4.15 4aykA4 THR 48 HG23 -0.06 0.06 -0.15 -0.04 1.22 1.04 4aykA4 PHE 49 H 0.10 0.18 0.18 -0.55 8.34 8.24 4aykA4 PHE 49 HA -0.15 0.38 0.98 -0.75 4.62 5.08 4aykA4 PHE 49 HB2 -0.16 -0.03 -0.01 -0.04 3.15 2.91 4aykA4 PHE 49 HB3 -0.55 -0.06 -0.04 -0.04 3.06 2.37 4aykA4 PHE 49 HD2 -0.12 -0.02 -0.20 -0.04 7.28 6.90 4aykA4 PHE 49 HE2 0.13 0.04 -0.19 -0.04 7.38 7.33 4aykA4 PHE 49 HZ 0.05 0.04 -0.15 -0.04 7.32 7.22 4aykA4 THR 50 H -0.06 0.35 0.26 -0.55 8.28 8.28 4aykA4 THR 50 HA -0.10 0.05 0.69 -0.75 4.39 4.28 4aykA4 THR 50 HB -0.13 -0.02 0.00 -0.04 4.32 4.13 4aykA4 THR 50 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.00 4aykA4 LYS 51 H -0.24 0.12 0.14 -0.55 8.42 7.88 4aykA4 LYS 51 HA -1.03 0.23 0.77 -0.75 4.32 3.53 4aykA4 LYS 51 HB2 -0.45 -0.03 0.07 -0.04 1.87 1.42 4aykA4 LYS 51 HB3 -0.18 -0.03 0.10 -0.04 1.79 1.63 4aykA4 LYS 51 HG2 -0.18 0.05 -0.21 -0.04 1.46 1.07 4aykA4 LYS 51 HG3 -0.41 0.07 0.07 -0.04 1.46 1.16 4aykA4 LYS 51 HD2 0.13 -0.02 -0.03 -0.04 1.69 1.73 4aykA4 LYS 51 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 4aykA4 LYS 51 HE2 0.18 -0.03 -0.02 -0.04 2.99 3.07 4aykA4 LYS 51 HE3 0.04 0.06 -0.06 -0.04 2.99 2.99 4aykA4 VAL 52 H -0.30 0.51 0.34 -0.55 8.24 8.24 4aykA4 VAL 52 HA -0.10 0.10 0.90 -0.75 4.13 4.28 4aykA4 VAL 52 HB -0.07 0.12 0.04 -0.04 2.12 2.17 4aykA4 VAL 52 HG13 -0.11 0.02 -0.16 -0.04 0.97 0.67 4aykA4 VAL 52 HG23 -0.11 0.02 -0.11 -0.04 0.95 0.72 4aykA4 SER 53 H -0.05 0.16 0.14 -0.55 8.46 8.17 4aykA4 SER 53 HA -0.02 0.16 0.70 -0.75 4.49 4.58 4aykA4 SER 53 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 4aykA4 SER 53 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.91 4aykA4 GLU 54 H -0.03 0.09 -0.15 -0.55 8.60 7.96 4aykA4 GLU 54 HA -0.01 0.15 0.63 -0.75 4.29 4.31 4aykA4 GLU 54 HB2 -0.01 -0.05 -0.06 -0.04 2.09 1.92 4aykA4 GLU 54 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 4aykA4 GLU 54 HG2 -0.00 0.07 0.05 -0.04 2.34 2.42 4aykA4 GLU 54 HG3 -0.01 -0.06 -0.59 -0.04 2.34 1.65 4aykA4 GLY 55 H -0.00 0.07 0.05 -0.55 8.43 8.00 4aykA4 GLY 55 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 4aykA4 GLY 55 HA3 -0.01 0.16 0.50 -0.51 4.01 4.15 4aykA4 GLN 56 H 0.01 0.06 0.09 -0.55 8.47 8.09 4aykA4 GLN 56 HA 0.02 0.07 0.47 -0.75 4.36 4.17 4aykA4 GLN 56 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 4aykA4 GLN 56 HB3 0.05 0.14 -0.04 -0.04 2.02 2.13 4aykA4 GLN 56 HG2 0.03 0.04 -0.02 -0.04 2.40 2.42 4aykA4 GLN 56 HG3 0.02 -0.11 0.01 -0.04 2.39 2.27 4aykA4 GLN 56 HE21 0.02 0.00 -0.01 -0.04 6.97 6.95 4aykA4 GLN 56 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 4aykA4 ALA 57 H 0.03 0.12 0.04 -0.55 8.40 8.05 4aykA4 ALA 57 HA -0.02 0.14 0.67 -0.75 4.34 4.37 4aykA4 ALA 57 HB3 -0.01 0.02 -0.27 -0.04 1.41 1.11 4aykA4 ASP 58 H -0.07 0.09 0.09 -0.55 8.40 7.97 4aykA4 ASP 58 HA 0.03 0.05 0.37 -0.75 4.63 4.33 4aykA4 ASP 58 HB2 -0.33 0.07 0.31 -0.04 2.71 2.72 4aykA4 ASP 58 HB3 -1.17 0.06 0.07 -0.04 2.70 1.62 4aykA4 ILE 59 H 0.01 0.30 0.02 -0.55 8.25 8.03 4aykA4 ILE 59 HA 0.14 0.32 0.88 -0.75 4.18 4.77 4aykA4 ILE 59 HB 0.19 -0.14 0.13 -0.04 1.89 2.03 4aykA4 ILE 59 HG12 0.09 0.15 -0.06 -0.04 1.49 1.62 4aykA4 ILE 59 HG13 -0.14 -0.13 -0.33 -0.04 1.21 0.56 4aykA4 ILE 59 HG23 0.14 0.04 -0.15 -0.04 0.93 0.92 4aykA4 ILE 59 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.86 4aykA4 MET 60 H 0.14 0.36 -0.10 -0.55 8.47 8.33 4aykA4 MET 60 HA 0.08 0.08 0.87 -0.75 4.52 4.81 4aykA4 MET 60 HB2 0.12 -0.02 0.12 -0.04 2.15 2.32 4aykA4 MET 60 HB3 0.08 -0.03 -0.01 -0.04 2.03 2.03 4aykA4 MET 60 HG2 0.10 0.15 -0.22 -0.04 2.63 2.62 4aykA4 MET 60 HG3 0.08 0.00 -0.04 -0.04 2.56 2.56 4aykA4 MET 60 HE3 0.04 0.00 -0.04 -0.04 2.10 2.06 4aykA4 ILE 61 H 0.05 0.45 0.34 -0.55 8.25 8.53 4aykA4 ILE 61 HA 0.05 0.30 1.04 -0.75 4.18 4.81 4aykA4 ILE 61 HB -0.08 -0.06 0.13 -0.04 1.89 1.83 4aykA4 ILE 61 HG12 0.08 0.09 -0.13 -0.04 1.49 1.48 4aykA4 ILE 61 HG13 0.09 -0.02 -0.40 -0.04 1.21 0.84 4aykA4 ILE 61 HG23 -0.49 -0.00 -0.08 -0.04 0.93 0.31 4aykA4 ILE 61 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 4aykA4 SER 62 H -0.06 0.63 0.37 -0.55 8.46 8.86 4aykA4 SER 62 HA -0.15 0.01 0.84 -0.75 4.49 4.44 4aykA4 SER 62 HB2 -0.04 0.03 0.05 -0.04 3.95 3.95 4aykA4 SER 62 HB3 -0.02 0.02 -0.19 -0.04 3.93 3.69 4aykA4 PHE 63 H 0.09 0.15 0.18 -0.55 8.34 8.21 4aykA4 PHE 63 HA 0.01 0.15 0.96 -0.75 4.62 4.98 4aykA4 PHE 63 HB2 -0.05 -0.01 0.08 -0.04 3.15 3.12 4aykA4 PHE 63 HB3 -0.02 0.03 0.02 -0.04 3.06 3.04 4aykA4 PHE 63 HD2 -0.07 0.14 -0.03 -0.04 7.28 7.27 4aykA4 PHE 63 HE2 -0.43 0.01 -0.03 -0.04 7.38 6.89 4aykA4 PHE 63 HZ -0.56 -0.02 -0.05 -0.04 7.32 6.65 4aykA4 VAL 64 H -0.02 0.45 0.32 -0.55 8.24 8.44 4aykA4 VAL 64 HA -0.03 0.16 0.79 -0.75 4.13 4.30 4aykA4 VAL 64 HB -0.26 0.06 -0.01 -0.04 2.12 1.87 4aykA4 VAL 64 HG13 -0.14 -0.00 -0.31 -0.04 0.97 0.48 4aykA4 VAL 64 HG23 -0.44 -0.02 -0.11 -0.04 0.95 0.34 4aykA4 ARG 65 H -0.01 0.26 0.12 -0.55 8.46 8.28 4aykA4 ARG 65 HA -0.10 0.05 0.84 -0.75 4.34 4.38 4aykA4 ARG 65 HB2 0.02 0.03 -0.02 -0.04 1.90 1.89 4aykA4 ARG 65 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.74 4aykA4 ARG 65 HG2 -0.04 -0.05 -0.20 -0.04 1.67 1.35 4aykA4 ARG 65 HG3 -0.01 -0.05 -0.51 -0.04 1.67 1.06 4aykA4 ARG 65 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.09 4aykA4 ARG 65 HD3 -0.01 0.00 -0.09 -0.04 3.22 3.08 4aykA4 GLY 66 H 0.08 0.05 0.11 -0.55 8.43 8.11 4aykA4 GLY 66 HA2 0.17 0.09 0.34 -0.51 4.01 4.10 4aykA4 GLY 66 HA3 0.12 0.02 0.37 -0.51 4.01 4.00 4aykA4 ASP 67 H 0.14 0.07 0.19 -0.55 8.40 8.25 4aykA4 ASP 67 HA 0.23 -0.02 0.49 -0.75 4.63 4.57 4aykA4 ASP 67 HB2 0.08 0.02 0.15 -0.04 2.71 2.93 4aykA4 ASP 67 HB3 0.09 0.02 0.16 -0.04 2.70 2.93 4aykA4 HIS 68 H 0.07 0.08 0.05 -0.55 8.41 8.07 4aykA4 HIS 68 HA 0.08 0.19 0.74 -0.75 4.63 4.88 4aykA4 HIS 68 HB2 0.07 0.01 0.11 -0.04 3.26 3.41 4aykA4 HIS 68 HB3 0.11 0.08 -0.13 -0.04 3.20 3.22 4aykA4 HIS 68 HD2 0.08 0.03 -0.10 -0.04 6.97 6.94 4aykA4 HIS 68 HE1 0.26 0.09 -0.17 -0.04 7.75 7.89 4aykA4 ARG 69 H -0.00 0.10 -0.10 -0.55 8.46 7.90 4aykA4 ARG 69 HA -0.03 0.01 0.30 -0.75 4.34 3.87 4aykA4 ARG 69 HB2 0.03 0.20 -0.14 -0.04 1.90 1.96 4aykA4 ARG 69 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 4aykA4 ARG 69 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 4aykA4 ARG 69 HG3 0.03 -0.05 -0.14 -0.04 1.67 1.47 4aykA4 ARG 69 HD2 0.02 0.00 -0.02 -0.04 3.22 3.19 4aykA4 ARG 69 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 4aykA4 ASP 70 H -0.18 0.07 -0.04 -0.55 8.40 7.70 4aykA4 ASP 70 HA -0.01 0.21 0.68 -0.75 4.63 4.76 4aykA4 ASP 70 HB2 -0.51 0.19 -0.36 -0.04 2.71 1.98 4aykA4 ASP 70 HB3 -0.40 -0.07 -0.25 -0.04 2.70 1.93 4aykA4 ASN 71 H -0.01 0.22 0.06 -0.55 8.53 8.25 4aykA4 ASN 71 HA -0.05 0.14 0.59 -0.75 4.76 4.69 4aykA4 ASN 71 HB2 -0.01 -0.00 0.05 -0.04 2.88 2.88 4aykA4 ASN 71 HB3 -0.04 0.03 0.03 -0.04 2.79 2.77 4aykA4 ASN 71 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 4aykA4 ASN 71 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.70 4aykA4 SER 72 H -0.14 -0.04 -0.64 -0.55 8.46 7.09 4aykA4 SER 72 HA -0.16 0.22 0.72 -0.75 4.49 4.51 4aykA4 SER 72 HB2 -0.51 -0.06 0.01 -0.04 3.95 3.34 4aykA4 SER 72 HB3 -0.39 0.03 0.02 -0.04 3.93 3.55 4aykA4 PRO 73 HA 0.13 0.00 0.29 -0.51 4.44 4.36 4aykA4 PRO 73 HB2 0.05 0.10 -0.14 -0.04 2.28 2.25 4aykA4 PRO 73 HB3 0.08 -0.09 -0.00 -0.04 2.02 1.96 4aykA4 PRO 73 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 4aykA4 PRO 73 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 4aykA4 PRO 73 HD2 -0.07 0.15 -0.04 -0.04 3.68 3.68 4aykA4 PRO 73 HD3 -0.07 0.11 -0.51 -0.04 3.65 3.14 4aykA4 PHE 74 H 0.38 0.12 0.01 -0.55 8.34 8.30 4aykA4 PHE 74 HA 0.07 0.16 0.45 -0.75 4.62 4.55 4aykA4 PHE 74 HB2 0.08 -0.14 0.07 -0.04 3.15 3.11 4aykA4 PHE 74 HB3 0.06 0.08 0.01 -0.04 3.06 3.17 4aykA4 PHE 74 HD2 0.10 0.13 -0.06 -0.04 7.28 7.41 4aykA4 PHE 74 HE2 0.05 0.00 -0.30 -0.04 7.38 7.09 4aykA4 PHE 74 HZ 0.22 -0.04 -0.30 -0.04 7.32 7.17 4aykA4 ASP 75 H 0.16 0.34 0.02 -0.55 8.40 8.37 4aykA4 ASP 75 HA 0.09 0.09 0.80 -0.75 4.63 4.85 4aykA4 ASP 75 HB2 0.04 0.06 -0.14 -0.04 2.71 2.62 4aykA4 ASP 75 HB3 0.04 0.00 0.09 -0.04 2.70 2.80 4aykA4 GLY 76 H 0.09 0.06 -0.08 -0.55 8.43 7.95 4aykA4 GLY 76 HA2 0.02 0.01 0.32 -0.51 4.01 3.86 4aykA4 GLY 76 HA3 0.03 0.07 0.44 -0.51 4.01 4.04 4aykA4 PRO 77 HA -0.03 0.03 0.27 -0.51 4.44 4.20 4aykA4 PRO 77 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 4aykA4 PRO 77 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.02 4aykA4 PRO 77 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 4aykA4 PRO 77 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 4aykA4 PRO 77 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 4aykA4 PRO 77 HD3 -0.02 0.09 0.18 -0.04 3.65 3.86 4aykA4 GLY 78 H 0.03 0.01 -0.90 -0.55 8.43 7.03 4aykA4 GLY 78 HA2 0.03 0.10 0.61 -0.51 4.01 4.24 4aykA4 GLY 78 HA3 0.03 -0.06 0.27 -0.51 4.01 3.75 4aykA4 GLY 79 H 0.03 0.01 0.12 -0.55 8.43 8.05 4aykA4 GLY 79 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 4aykA4 GLY 79 HA3 0.04 0.10 0.54 -0.51 4.01 4.18 4aykA4 ASN 80 H 0.01 0.07 0.12 -0.55 8.53 8.18 4aykA4 ASN 80 HA 0.07 0.05 0.50 -0.75 4.76 4.63 4aykA4 ASN 80 HB2 0.01 0.00 0.02 -0.04 2.88 2.87 4aykA4 ASN 80 HB3 0.07 0.08 0.11 -0.04 2.79 3.00 4aykA4 ASN 80 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 4aykA4 ASN 80 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.69 4aykA4 LEU 81 H 0.12 0.14 0.20 -0.55 8.37 8.28 4aykA4 LEU 81 HA 0.21 0.17 0.63 -0.75 4.35 4.61 4aykA4 LEU 81 HB2 0.17 0.02 0.06 -0.04 1.64 1.84 4aykA4 LEU 81 HB3 0.23 -0.05 0.11 -0.04 1.64 1.89 4aykA4 LEU 81 HG 0.10 -0.02 0.07 -0.04 1.64 1.75 4aykA4 LEU 81 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 4aykA4 LEU 81 HD23 0.04 0.03 -0.14 -0.04 0.89 0.79 4aykA4 ALA 82 H 0.14 0.13 0.03 -0.55 8.40 8.16 4aykA4 ALA 82 HA 0.16 0.06 0.44 -0.75 4.34 4.24 4aykA4 ALA 82 HB3 -0.30 0.04 0.03 -0.04 1.41 1.14 4aykA4 HIS 83 H -0.35 0.53 0.30 -0.55 8.41 8.35 4aykA4 HIS 83 HA -0.09 0.13 0.56 -0.75 4.63 4.48 4aykA4 HIS 83 HB2 -0.22 0.00 0.15 -0.04 3.26 3.15 4aykA4 HIS 83 HB3 -0.11 0.07 -0.19 -0.04 3.20 2.93 4aykA4 HIS 83 HD2 -0.58 0.08 -0.29 -0.04 6.97 6.13 4aykA4 HIS 83 HE1 0.53 -0.01 -0.15 -0.04 7.75 8.09 4aykA4 ALA 84 H -0.10 0.26 0.22 -0.55 8.40 8.24 4aykA4 ALA 84 HA -0.21 0.01 0.56 -0.75 4.34 3.95 4aykA4 ALA 84 HB3 0.00 0.09 0.01 -0.04 1.41 1.47 4aykA4 PHE 85 H 0.21 0.57 0.21 -0.55 8.34 8.79 4aykA4 PHE 85 HA 0.01 0.09 0.87 -0.75 4.62 4.83 4aykA4 PHE 85 HB2 0.04 0.08 0.15 -0.04 3.15 3.38 4aykA4 PHE 85 HB3 0.02 -0.01 0.04 -0.04 3.06 3.07 4aykA4 PHE 85 HD2 -0.01 0.06 -0.03 -0.04 7.28 7.25 4aykA4 PHE 85 HE2 -0.12 -0.03 -0.08 -0.04 7.38 7.11 4aykA4 PHE 85 HZ 0.00 -0.08 -0.05 -0.04 7.32 7.15 4aykA4 GLN 86 H 0.13 0.03 0.14 -0.55 8.47 8.23 4aykA4 GLN 86 HA 0.06 0.19 0.38 -0.75 4.36 4.24 4aykA4 GLN 86 HB2 0.04 -0.11 0.09 -0.04 2.15 2.13 4aykA4 GLN 86 HB3 -0.00 0.14 0.00 -0.04 2.02 2.12 4aykA4 GLN 86 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.38 4aykA4 GLN 86 HG3 -0.01 0.12 0.07 -0.04 2.39 2.53 4aykA4 GLN 86 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 4aykA4 GLN 86 HE22 -0.03 -0.00 0.07 -0.04 7.69 7.68 4aykA4 PRO 87 HA 0.20 0.02 0.38 -0.51 4.44 4.53 4aykA4 PRO 87 HB2 -0.74 -0.06 -0.01 -0.04 2.28 1.42 4aykA4 PRO 87 HB3 0.33 0.10 0.13 -0.04 2.02 2.53 4aykA4 PRO 87 HG2 -0.13 0.08 -0.00 -0.04 2.03 1.94 4aykA4 PRO 87 HG3 0.13 0.26 0.06 -0.04 2.03 2.44 4aykA4 PRO 87 HD2 0.01 0.02 0.22 -0.04 3.68 3.88 4aykA4 PRO 87 HD3 0.11 0.23 0.25 -0.04 3.65 4.20 4aykA4 GLY 88 H 0.04 0.20 0.11 -0.55 8.43 8.23 4aykA4 GLY 88 HA2 -0.19 0.08 0.50 -0.51 4.01 3.89 4aykA4 GLY 88 HA3 -0.07 -0.02 0.26 -0.51 4.01 3.67 4aykA4 PRO 89 HA 0.03 0.12 0.38 -0.51 4.44 4.46 4aykA4 PRO 89 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 4aykA4 PRO 89 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 4aykA4 PRO 89 HG2 -0.03 0.00 0.03 -0.04 2.03 2.00 4aykA4 PRO 89 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 4aykA4 PRO 89 HD2 -0.06 0.11 0.19 -0.04 3.68 3.88 4aykA4 PRO 89 HD3 -0.09 0.17 0.16 -0.04 3.65 3.84 4aykA4 GLY 90 H 0.01 0.08 0.16 -0.55 8.43 8.14 4aykA4 GLY 90 HA2 -0.01 0.00 0.36 -0.51 4.01 3.85 4aykA4 GLY 90 HA3 -0.03 -0.01 0.50 -0.51 4.01 3.95 4aykA4 ILE 91 H -0.11 0.09 0.21 -0.55 8.25 7.89 4aykA4 ILE 91 HA -0.08 0.09 0.50 -0.75 4.18 3.93 4aykA4 ILE 91 HB -0.24 -0.04 0.11 -0.04 1.89 1.68 4aykA4 ILE 91 HG12 -1.12 -0.02 0.05 -0.04 1.49 0.35 4aykA4 ILE 91 HG13 -0.18 0.01 0.09 -0.04 1.21 1.09 4aykA4 ILE 91 HG23 -0.58 -0.01 -0.05 -0.04 0.93 0.24 4aykA4 ILE 91 HD13 -0.48 -0.01 0.00 -0.04 0.88 0.35 4aykA4 GLY 92 H -0.05 0.27 -0.47 -0.55 8.43 7.64 4aykA4 GLY 92 HA2 0.12 -0.07 0.37 -0.51 4.01 3.92 4aykA4 GLY 92 HA3 0.05 0.04 0.29 -0.51 4.01 3.88 4aykA4 GLY 93 H 0.23 0.36 -0.05 -0.55 8.43 8.41 4aykA4 GLY 93 HA2 0.32 0.02 0.39 -0.51 4.01 4.23 4aykA4 GLY 93 HA3 0.33 0.25 0.73 -0.51 4.01 4.81 4aykA4 ASP 94 H 0.20 0.38 -0.57 -0.55 8.40 7.87 4aykA4 ASP 94 HA 0.19 0.07 0.59 -0.75 4.63 4.72 4aykA4 ASP 94 HB2 0.28 0.04 0.13 -0.04 2.71 3.12 4aykA4 ASP 94 HB3 0.30 -0.10 0.06 -0.04 2.70 2.92 4aykA4 ALA 95 H 0.22 0.45 0.36 -0.55 8.40 8.88 4aykA4 ALA 95 HA -0.00 0.10 0.98 -0.75 4.34 4.67 4aykA4 ALA 95 HB3 0.12 0.01 0.01 -0.04 1.41 1.50 4aykA4 HIS 96 H -0.31 0.43 0.26 -0.55 8.41 8.24 4aykA4 HIS 96 HA -0.02 0.25 0.91 -0.75 4.63 5.03 4aykA4 HIS 96 HB2 -0.79 -0.05 0.04 -0.04 3.26 2.43 4aykA4 HIS 96 HB3 0.03 -0.02 -0.04 -0.04 3.20 3.13 4aykA4 HIS 96 HD2 0.13 -0.03 -0.52 -0.04 6.97 6.50 4aykA4 HIS 96 HE1 0.52 0.03 -0.10 -0.04 7.75 8.16 4aykA4 PHE 97 H 0.06 0.36 0.38 -0.55 8.34 8.59 4aykA4 PHE 97 HA -0.02 0.17 0.98 -0.75 4.62 5.00 4aykA4 PHE 97 HB2 -0.72 -0.03 0.09 -0.04 3.15 2.45 4aykA4 PHE 97 HB3 -0.05 0.03 -0.05 -0.04 3.06 2.95 4aykA4 PHE 97 HD2 -0.40 0.03 -0.18 -0.04 7.28 6.69 4aykA4 PHE 97 HE2 -0.20 -0.00 -0.17 -0.04 7.38 6.96 4aykA4 PHE 97 HZ -0.16 0.01 -0.07 -0.04 7.32 7.06 4aykA4 ASP 98 H 0.18 0.47 0.28 -0.55 8.40 8.78 4aykA4 ASP 98 HA -0.66 0.04 0.55 -0.75 4.63 3.81 4aykA4 ASP 98 HB2 -0.04 0.13 0.11 -0.04 2.71 2.87 4aykA4 ASP 98 HB3 0.21 0.03 0.28 -0.04 2.70 3.17 4aykA4 GLU 99 H -0.11 0.46 0.40 -0.55 8.60 8.80 4aykA4 GLU 99 HA 0.40 0.17 0.74 -0.75 4.29 4.84 4aykA4 GLU 99 HB2 0.20 -0.00 0.04 -0.04 2.09 2.29 4aykA4 GLU 99 HB3 0.03 0.01 -0.07 -0.04 1.99 1.91 4aykA4 GLU 99 HG2 0.03 0.01 0.13 -0.04 2.34 2.46 4aykA4 GLU 99 HG3 0.05 -0.02 0.09 -0.04 2.34 2.42 4aykA4 ASP 100 H -0.11 0.06 -0.11 -0.55 8.40 7.70 4aykA4 ASP 100 HA -0.08 0.10 0.48 -0.75 4.63 4.38 4aykA4 ASP 100 HB2 -0.09 0.05 -0.02 -0.04 2.71 2.61 4aykA4 ASP 100 HB3 -0.06 -0.01 0.02 -0.04 2.70 2.61 4aykA4 GLU 101 H -0.26 0.07 -0.50 -0.55 8.60 7.37 4aykA4 GLU 101 HA -0.44 0.13 0.70 -0.75 4.29 3.93 4aykA4 GLU 101 HB2 -0.93 0.07 -0.06 -0.04 2.09 1.12 4aykA4 GLU 101 HB3 -1.28 -0.00 -0.02 -0.04 1.99 0.64 4aykA4 GLU 101 HG2 -0.33 -0.00 -0.04 -0.04 2.34 1.93 4aykA4 GLU 101 HG3 -0.25 -0.10 -0.23 -0.04 2.34 1.72 4aykA4 ARG 102 H -0.80 0.11 0.09 -0.55 8.46 7.30 4aykA4 ARG 102 HA -0.30 0.12 0.64 -0.75 4.34 4.04 4aykA4 ARG 102 HB2 -0.21 0.02 0.08 -0.04 1.90 1.75 4aykA4 ARG 102 HB3 -0.26 -0.06 0.15 -0.04 1.80 1.59 4aykA4 ARG 102 HG2 -0.05 0.08 -0.24 -0.04 1.67 1.42 4aykA4 ARG 102 HG3 -0.08 0.03 0.03 -0.04 1.67 1.60 4aykA4 ARG 102 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 4aykA4 ARG 102 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 4aykA4 TRP 103 H -0.06 0.17 0.16 -0.55 7.97 7.69 4aykA4 TRP 103 HA 0.00 0.09 0.63 -0.75 4.62 4.59 4aykA4 TRP 103 HB2 -0.06 -0.03 0.06 -0.04 3.23 3.16 4aykA4 TRP 103 HB3 0.01 -0.02 -0.00 -0.04 3.23 3.18 4aykA4 TRP 103 HD1 -0.12 -0.04 0.04 -0.04 7.22 7.06 4aykA4 TRP 103 HE1 0.05 0.31 0.11 -0.04 10.20 10.63 4aykA4 TRP 103 HE3 0.11 -0.10 -0.22 -0.04 7.59 7.34 4aykA4 TRP 103 HZ2 0.08 0.11 0.08 -0.04 7.44 7.67 4aykA4 TRP 103 HZ3 0.13 0.01 -0.20 -0.04 7.13 7.02 4aykA4 TRP 103 HH2 0.08 0.02 -0.02 -0.04 7.19 7.22 4aykA4 THR 104 H 0.39 0.22 0.20 -0.55 8.28 8.54 4aykA4 THR 104 HA 0.13 0.21 0.84 -0.75 4.39 4.83 4aykA4 THR 104 HB 0.11 -0.12 0.12 -0.04 4.32 4.39 4aykA4 THR 104 HG23 0.14 -0.02 -0.23 -0.04 1.22 1.07 4aykA4 ASN 105 H 0.10 0.18 0.10 -0.55 8.53 8.36 4aykA4 ASN 105 HA 0.10 0.15 0.86 -0.75 4.76 5.12 4aykA4 ASN 105 HB2 0.06 0.01 0.10 -0.04 2.88 3.01 4aykA4 ASN 105 HB3 0.07 0.03 0.21 -0.04 2.79 3.06 4aykA4 ASN 105 HD21 0.08 0.03 -0.02 -0.04 7.03 7.09 4aykA4 ASN 105 HD22 0.05 -0.01 -0.23 -0.04 7.74 7.51 4aykA4 ASN 106 H 0.11 0.12 -0.16 -0.55 8.53 8.05 4aykA4 ASN 106 HA 0.11 0.23 0.64 -0.75 4.76 4.99 4aykA4 ASN 106 HB2 0.12 -0.10 0.16 -0.04 2.88 3.02 4aykA4 ASN 106 HB3 0.08 0.14 -0.08 -0.04 2.79 2.90 4aykA4 ASN 106 HD21 0.08 0.02 -0.04 -0.04 7.03 7.05 4aykA4 ASN 106 HD22 0.07 0.08 -0.05 -0.04 7.74 7.81 4aykA4 PHE 107 H 0.23 0.17 0.08 -0.55 8.34 8.26 4aykA4 PHE 107 HA 0.02 0.17 0.51 -0.75 4.62 4.57 4aykA4 PHE 107 HB2 0.02 -0.03 0.12 -0.04 3.15 3.22 4aykA4 PHE 107 HB3 0.04 -0.02 0.12 -0.04 3.06 3.16 4aykA4 PHE 107 HD2 0.03 -0.05 0.06 -0.04 7.28 7.29 4aykA4 PHE 107 HE2 0.06 0.00 0.02 -0.04 7.38 7.42 4aykA4 PHE 107 HZ -0.09 -0.00 -0.00 -0.04 7.32 7.18 4aykA4 ARG 108 H 0.06 0.05 -1.05 -0.55 8.46 6.97 4aykA4 ARG 108 HA 0.07 0.12 0.39 -0.75 4.34 4.17 4aykA4 ARG 108 HB2 0.08 0.01 -0.01 -0.04 1.90 1.94 4aykA4 ARG 108 HB3 0.07 -0.15 0.15 -0.04 1.80 1.83 4aykA4 ARG 108 HG2 0.10 -0.07 -0.13 -0.04 1.67 1.52 4aykA4 ARG 108 HG3 0.08 -0.01 -0.02 -0.04 1.67 1.68 4aykA4 ARG 108 HD2 0.08 0.06 -0.01 -0.04 3.22 3.31 4aykA4 ARG 108 HD3 0.07 0.02 -0.02 -0.04 3.22 3.24 4aykA4 GLU 109 H 0.01 0.06 0.09 -0.55 8.60 8.21 4aykA4 GLU 109 HA -0.01 0.10 0.38 -0.75 4.29 4.01 4aykA4 GLU 109 HB2 -0.17 -0.07 0.16 -0.04 2.09 1.97 4aykA4 GLU 109 HB3 -0.56 0.04 -0.00 -0.04 1.99 1.43 4aykA4 GLU 109 HG2 -0.09 0.04 0.05 -0.04 2.34 2.30 4aykA4 GLU 109 HG3 -0.03 -0.06 0.09 -0.04 2.34 2.30 4aykA4 TYR 110 H 0.07 0.02 -0.05 -0.55 8.29 7.79 4aykA4 TYR 110 HA -0.03 0.16 0.70 -0.75 4.56 4.64 4aykA4 TYR 110 HB2 -0.05 -0.03 0.22 -0.04 3.06 3.16 4aykA4 TYR 110 HB3 -0.16 -0.01 -0.04 -0.04 2.98 2.73 4aykA4 TYR 110 HD2 -0.29 -0.02 0.02 -0.04 7.15 6.82 4aykA4 TYR 110 HE2 -0.21 0.01 0.01 -0.04 6.85 6.62 4aykA4 ASN 111 H 0.26 0.25 0.09 -0.55 8.53 8.59 4aykA4 ASN 111 HA 0.19 0.16 0.83 -0.75 4.76 5.19 4aykA4 ASN 111 HB2 0.17 0.06 0.18 -0.04 2.88 3.25 4aykA4 ASN 111 HB3 0.10 -0.19 0.05 -0.04 2.79 2.71 4aykA4 ASN 111 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 4aykA4 ASN 111 HD22 -0.22 0.01 -0.04 -0.04 7.74 7.45 4aykA4 LEU 112 H 0.28 0.38 0.18 -0.55 8.37 8.66 4aykA4 LEU 112 HA -0.08 0.12 0.44 -0.75 4.35 4.08 4aykA4 LEU 112 HB2 0.14 -0.01 0.10 -0.04 1.64 1.83 4aykA4 LEU 112 HB3 0.07 0.04 0.14 -0.04 1.64 1.85 4aykA4 LEU 112 HG -0.16 -0.02 -0.21 -0.04 1.64 1.21 4aykA4 LEU 112 HD13 -1.06 0.00 0.01 -0.04 0.93 -0.16 4aykA4 LEU 112 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.63 4aykA4 HIS 113 H 0.18 0.13 -0.04 -0.55 8.41 8.13 4aykA4 HIS 113 HA -0.04 0.10 0.36 -0.75 4.63 4.30 4aykA4 HIS 113 HB2 -0.00 0.00 0.10 -0.04 3.26 3.33 4aykA4 HIS 113 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 4aykA4 HIS 113 HD2 -0.09 0.08 0.08 -0.04 6.97 6.99 4aykA4 HIS 113 HE1 -0.11 0.06 -0.14 -0.04 7.75 7.52 4aykA4 ARG 114 H 0.06 0.07 -0.30 -0.55 8.46 7.74 4aykA4 ARG 114 HA -0.22 0.06 0.33 -0.75 4.34 3.75 4aykA4 ARG 114 HB2 0.09 0.05 0.06 -0.04 1.90 2.06 4aykA4 ARG 114 HB3 0.01 0.09 -0.02 -0.04 1.80 1.84 4aykA4 ARG 114 HG2 -0.09 0.00 -0.04 -0.04 1.67 1.50 4aykA4 ARG 114 HG3 -0.00 -0.13 -0.01 -0.04 1.67 1.48 4aykA4 ARG 114 HD2 -0.04 -0.00 -0.06 -0.04 3.22 3.07 4aykA4 ARG 114 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 4aykA4 VAL 115 H 0.11 0.27 -0.34 -0.55 8.24 7.74 4aykA4 VAL 115 HA 0.12 0.09 0.43 -0.75 4.13 4.02 4aykA4 VAL 115 HB 0.05 0.05 0.15 -0.04 2.12 2.33 4aykA4 VAL 115 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 4aykA4 VAL 115 HG23 0.38 0.02 0.03 -0.04 0.95 1.34 4aykA4 ALA 116 H 0.05 0.55 -0.12 -0.55 8.40 8.34 4aykA4 ALA 116 HA 0.29 0.01 0.35 -0.75 4.34 4.24 4aykA4 ALA 116 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 4aykA4 ALA 117 H -0.07 0.50 -0.32 -0.55 8.40 7.97 4aykA4 ALA 117 HA 0.05 -0.00 0.34 -0.75 4.34 3.97 4aykA4 ALA 117 HB3 -0.12 0.03 0.03 -0.04 1.41 1.31 4aykA4 HIS 118 H 0.10 0.39 -0.32 -0.55 8.41 8.03 4aykA4 HIS 118 HA -0.07 -0.00 0.37 -0.75 4.63 4.17 4aykA4 HIS 118 HB2 -0.02 0.06 0.05 -0.04 3.26 3.31 4aykA4 HIS 118 HB3 -0.05 0.07 0.08 -0.04 3.20 3.26 4aykA4 HIS 118 HD2 -0.76 -0.05 -0.41 -0.04 6.97 5.70 4aykA4 HIS 118 HE1 0.13 0.09 -0.19 -0.04 7.75 7.74 4aykA4 GLU 119 H 0.05 0.47 -0.15 -0.55 8.60 8.43 4aykA4 GLU 119 HA 0.06 0.02 0.30 -0.75 4.29 3.92 4aykA4 GLU 119 HB2 0.07 0.07 0.08 -0.04 2.09 2.27 4aykA4 GLU 119 HB3 0.01 0.01 -0.08 -0.04 1.99 1.88 4aykA4 GLU 119 HG2 -0.60 0.02 -0.08 -0.04 2.34 1.63 4aykA4 GLU 119 HG3 -0.15 -0.03 -0.10 -0.04 2.34 2.01 4aykA4 LEU 120 H -0.07 0.46 -0.33 -0.55 8.37 7.88 4aykA4 LEU 120 HA -0.11 0.04 0.33 -0.75 4.35 3.85 4aykA4 LEU 120 HB2 -0.24 0.13 0.05 -0.04 1.64 1.54 4aykA4 LEU 120 HB3 -0.44 -0.03 -0.06 -0.04 1.64 1.06 4aykA4 LEU 120 HG -0.22 0.16 0.02 -0.04 1.64 1.55 4aykA4 LEU 120 HD13 -0.92 -0.03 -0.14 -0.04 0.93 -0.20 4aykA4 LEU 120 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.47 4aykA4 GLY 121 H -0.25 0.39 -0.35 -0.55 8.43 7.67 4aykA4 GLY 121 HA2 -0.64 0.00 0.36 -0.51 4.01 3.22 4aykA4 GLY 121 HA3 -0.46 0.03 0.28 -0.51 4.01 3.36 4aykA4 HIS 122 H -0.19 0.48 -0.22 -0.55 8.41 7.93 4aykA4 HIS 122 HA -0.08 0.11 0.43 -0.75 4.63 4.33 4aykA4 HIS 122 HB2 0.02 0.11 0.11 -0.04 3.26 3.45 4aykA4 HIS 122 HB3 0.01 -0.04 -0.07 -0.04 3.20 3.05 4aykA4 HIS 122 HD2 0.10 -0.06 -0.11 -0.04 6.97 6.85 4aykA4 HIS 122 HE1 -0.75 -0.06 -0.10 -0.04 7.75 6.79 4aykA4 SER 123 H 0.04 0.47 -0.28 -0.55 8.46 8.14 4aykA4 SER 123 HA 0.19 0.06 0.46 -0.75 4.49 4.45 4aykA4 SER 123 HB2 0.12 0.00 0.07 -0.04 3.95 4.10 4aykA4 SER 123 HB3 0.06 0.08 0.10 -0.04 3.93 4.13 4aykA4 LEU 124 H -0.03 0.32 -0.49 -0.55 8.37 7.63 4aykA4 LEU 124 HA 0.24 0.06 0.62 -0.75 4.35 4.51 4aykA4 LEU 124 HB2 -0.23 0.05 0.14 -0.04 1.64 1.56 4aykA4 LEU 124 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.63 4aykA4 LEU 124 HG -0.12 0.15 -0.07 -0.04 1.64 1.56 4aykA4 LEU 124 HD13 -0.54 -0.04 -0.12 -0.04 0.93 0.19 4aykA4 LEU 124 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 4aykA4 GLY 125 H 0.07 0.31 -0.53 -0.55 8.43 7.73 4aykA4 GLY 125 HA2 0.03 0.01 0.29 -0.51 4.01 3.84 4aykA4 GLY 125 HA3 0.04 0.12 0.60 -0.51 4.01 4.25 4aykA4 LEU 126 H -0.03 0.48 -0.02 -0.55 8.37 8.25 4aykA4 LEU 126 HA -0.03 0.04 0.56 -0.75 4.35 4.18 4aykA4 LEU 126 HB2 -0.19 -0.05 -0.05 -0.04 1.64 1.30 4aykA4 LEU 126 HB3 -0.10 -0.04 -0.02 -0.04 1.64 1.44 4aykA4 LEU 126 HG -0.17 0.09 -0.11 -0.04 1.64 1.41 4aykA4 LEU 126 HD13 -0.48 -0.05 0.00 -0.04 0.93 0.37 4aykA4 LEU 126 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.70 4aykA4 SER 127 H -0.01 0.07 0.14 -0.55 8.46 8.12 4aykA4 SER 127 HA 0.00 0.12 0.59 -0.75 4.49 4.45 4aykA4 SER 127 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 4aykA4 SER 127 HB3 0.06 -0.02 0.10 -0.04 3.93 4.02 4aykA4 HIS 128 H 0.16 0.05 0.12 -0.55 8.41 8.20 4aykA4 HIS 128 HA 0.07 0.12 0.42 -0.75 4.63 4.49 4aykA4 HIS 128 HB2 0.03 -0.09 0.07 -0.04 3.26 3.23 4aykA4 HIS 128 HB3 0.03 0.10 0.08 -0.04 3.20 3.37 4aykA4 HIS 128 HD2 0.27 0.18 -0.28 -0.04 6.97 7.09 4aykA4 HIS 128 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 4aykA4 SER 129 H 0.11 0.46 0.21 -0.55 8.46 8.69 4aykA4 SER 129 HA 0.04 0.18 0.82 -0.75 4.49 4.78 4aykA4 SER 129 HB2 0.04 0.12 -0.10 -0.04 3.95 3.96 4aykA4 SER 129 HB3 0.04 0.02 -0.01 -0.04 3.93 3.95 4aykA4 THR 130 H 0.01 0.14 0.11 -0.55 8.28 7.99 4aykA4 THR 130 HA -0.09 0.24 0.70 -0.75 4.39 4.48 4aykA4 THR 130 HB -0.02 0.00 0.15 -0.04 4.32 4.41 4aykA4 THR 130 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 4aykA4 ASP 131 H 0.02 0.02 -0.29 -0.55 8.40 7.60 4aykA4 ASP 131 HA 0.05 0.11 0.62 -0.75 4.63 4.65 4aykA4 ASP 131 HB2 0.03 0.03 0.05 -0.04 2.71 2.79 4aykA4 ASP 131 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 4aykA4 ILE 132 H 0.08 0.15 0.17 -0.55 8.25 8.11 4aykA4 ILE 132 HA 0.32 0.18 0.36 -0.75 4.18 4.29 4aykA4 ILE 132 HB 0.06 -0.08 0.10 -0.04 1.89 1.93 4aykA4 ILE 132 HG12 0.18 0.06 0.03 -0.04 1.49 1.73 4aykA4 ILE 132 HG13 0.11 0.00 0.13 -0.04 1.21 1.40 4aykA4 ILE 132 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 4aykA4 ILE 132 HD13 0.06 -0.00 0.03 -0.04 0.88 0.92 4aykA4 GLY 133 H 0.06 0.00 -0.16 -0.55 8.43 7.78 4aykA4 GLY 133 HA2 0.01 0.13 0.43 -0.51 4.01 4.07 4aykA4 GLY 133 HA3 0.02 -0.05 0.27 -0.51 4.01 3.73 4aykA4 ALA 134 H 0.09 0.27 -0.92 -0.55 8.40 7.29 4aykA4 ALA 134 HA 0.03 -0.03 0.60 -0.75 4.34 4.19 4aykA4 ALA 134 HB3 0.07 0.04 -0.04 -0.04 1.41 1.44 4aykA4 LEU 135 H 0.02 0.09 0.18 -0.55 8.37 8.11 4aykA4 LEU 135 HA 0.03 0.15 0.38 -0.75 4.35 4.15 4aykA4 LEU 135 HB2 0.02 -0.07 0.04 -0.04 1.64 1.58 4aykA4 LEU 135 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 4aykA4 LEU 135 HG -0.05 0.00 0.16 -0.04 1.64 1.72 4aykA4 LEU 135 HD13 -0.14 -0.03 -0.09 -0.04 0.93 0.62 4aykA4 LEU 135 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 4aykA4 MET 136 H 0.05 -0.09 -0.32 -0.55 8.47 7.57 4aykA4 MET 136 HA 0.11 0.15 0.34 -0.75 4.52 4.36 4aykA4 MET 136 HB2 -0.00 -0.13 0.05 -0.04 2.15 2.03 4aykA4 MET 136 HB3 -0.15 0.06 0.08 -0.04 2.03 1.97 4aykA4 MET 136 HG2 -0.06 -0.17 -0.02 -0.04 2.63 2.34 4aykA4 MET 136 HG3 -0.14 0.06 -0.05 -0.04 2.56 2.38 4aykA4 MET 136 HE3 -0.87 0.03 -0.19 -0.04 2.10 1.03 4aykA4 TYR 137 H 0.29 0.65 -0.63 -0.55 8.29 8.04 4aykA4 TYR 137 HA 0.10 0.04 0.41 -0.75 4.56 4.36 4aykA4 TYR 137 HB2 0.03 0.12 0.08 -0.04 3.06 3.25 4aykA4 TYR 137 HB3 0.04 0.20 0.05 -0.04 2.98 3.23 4aykA4 TYR 137 HD2 0.03 0.09 -0.08 -0.04 7.15 7.15 4aykA4 TYR 137 HE2 0.02 -0.10 -0.06 -0.04 6.85 6.67 4aykA4 PRO 138 HA -0.10 0.03 0.34 -0.51 4.44 4.20 4aykA4 PRO 138 HB2 -0.08 -0.04 0.07 -0.04 2.28 2.18 4aykA4 PRO 138 HB3 -0.19 -0.00 0.10 -0.04 2.02 1.88 4aykA4 PRO 138 HG2 -0.40 -0.03 0.09 -0.04 2.03 1.66 4aykA4 PRO 138 HG3 -0.22 0.03 0.09 -0.04 2.03 1.88 4aykA4 PRO 138 HD2 -1.48 0.05 0.21 -0.04 3.68 2.41 4aykA4 PRO 138 HD3 -0.28 0.31 0.29 -0.04 3.65 3.93 4aykA4 SER 139 H 0.29 0.02 -0.14 -0.55 8.46 8.08 4aykA4 SER 139 HA 0.14 0.14 0.73 -0.75 4.49 4.74 4aykA4 SER 139 HB2 0.12 -0.03 0.03 -0.04 3.95 4.04 4aykA4 SER 139 HB3 0.27 -0.02 0.02 -0.04 3.93 4.15 4aykA4 TYR 140 H 0.23 0.05 0.14 -0.55 8.29 8.15 4aykA4 TYR 140 HA 0.07 0.19 0.59 -0.75 4.56 4.65 4aykA4 TYR 140 HB2 0.07 0.01 0.09 -0.04 3.06 3.19 4aykA4 TYR 140 HB3 0.05 -0.04 0.09 -0.04 2.98 3.04 4aykA4 TYR 140 HD2 0.06 -0.03 -0.18 -0.04 7.15 6.96 4aykA4 TYR 140 HE2 0.05 -0.05 -0.08 -0.04 6.85 6.72 4aykA4 THR 141 H -0.99 0.27 0.15 -0.55 8.28 7.16 4aykA4 THR 141 HA -0.14 0.03 0.79 -0.75 4.39 4.32 4aykA4 THR 141 HB -0.29 -0.12 0.00 -0.04 4.32 3.87 4aykA4 THR 141 HG23 -0.60 0.01 -0.28 -0.04 1.22 0.30 4aykA4 PHE 142 H 0.09 0.09 0.13 -0.55 8.34 8.10 4aykA4 PHE 142 HA -0.05 0.10 0.44 -0.75 4.62 4.35 4aykA4 PHE 142 HB2 0.01 -0.01 0.13 -0.04 3.15 3.24 4aykA4 PHE 142 HB3 -0.03 -0.08 0.12 -0.04 3.06 3.02 4aykA4 PHE 142 HD2 -0.02 -0.02 -0.13 -0.04 7.28 7.07 4aykA4 PHE 142 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.26 4aykA4 PHE 142 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 4aykA4 SER 143 H 0.06 -0.07 -0.14 -0.55 8.46 7.76 4aykA4 SER 143 HA 0.04 0.06 0.44 -0.75 4.49 4.28 4aykA4 SER 143 HB2 0.02 -0.06 0.05 -0.04 3.95 3.92 4aykA4 SER 143 HB3 0.09 -0.04 0.06 -0.04 3.93 4.00 4aykA4 GLY 144 H -0.02 -0.02 0.02 -0.55 8.43 7.87 4aykA4 GLY 144 HA2 -0.04 -0.11 0.35 -0.51 4.01 3.69 4aykA4 GLY 144 HA3 -0.09 0.30 0.76 -0.51 4.01 4.47 4aykA4 ASP 145 H -0.02 0.07 0.14 -0.55 8.40 8.03 4aykA4 ASP 145 HA 0.01 0.12 0.59 -0.75 4.63 4.59 4aykA4 ASP 145 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.70 4aykA4 ASP 145 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.64 4aykA4 VAL 146 H 0.00 0.11 0.08 -0.55 8.24 7.88 4aykA4 VAL 146 HA -0.06 0.15 0.54 -0.75 4.13 4.00 4aykA4 VAL 146 HB 0.03 -0.02 0.21 -0.04 2.12 2.29 4aykA4 VAL 146 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 4aykA4 VAL 146 HG23 0.05 0.00 -0.01 -0.04 0.95 0.96 4aykA4 GLN 147 H -0.08 0.57 0.03 -0.55 8.47 8.44 4aykA4 GLN 147 HA -0.12 0.11 0.63 -0.75 4.36 4.22 4aykA4 GLN 147 HB2 -0.06 -0.06 -0.15 -0.04 2.15 1.85 4aykA4 GLN 147 HB3 -0.07 0.06 -0.01 -0.04 2.02 1.96 4aykA4 GLN 147 HG2 -0.04 -0.10 -0.70 -0.04 2.40 1.52 4aykA4 GLN 147 HG3 -0.04 -0.05 -0.12 -0.04 2.39 2.14 4aykA4 GLN 147 HE21 -0.03 0.03 0.09 -0.04 6.97 7.02 4aykA4 GLN 147 HE22 -0.05 -0.07 0.08 -0.04 7.69 7.61 4aykA4 LEU 148 H -0.20 0.15 0.11 -0.55 8.37 7.89 4aykA4 LEU 148 HA -0.22 0.03 0.58 -0.75 4.35 3.98 4aykA4 LEU 148 HB2 -0.23 0.03 0.06 -0.04 1.64 1.46 4aykA4 LEU 148 HB3 -0.28 -0.02 0.04 -0.04 1.64 1.34 4aykA4 LEU 148 HG -0.52 -0.07 -0.02 -0.04 1.64 0.99 4aykA4 LEU 148 HD13 -0.74 0.02 -0.15 -0.04 0.93 0.02 4aykA4 LEU 148 HD23 -1.31 -0.00 -0.09 -0.04 0.89 -0.55 4aykA4 ALA 149 H -0.05 0.06 0.21 -0.55 8.40 8.07 4aykA4 ALA 149 HA -0.02 0.24 0.69 -0.75 4.34 4.49 4aykA4 ALA 149 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 4aykA4 GLN 150 H 0.00 0.20 0.15 -0.55 8.47 8.28 4aykA4 GLN 150 HA 0.02 0.15 0.40 -0.75 4.36 4.17 4aykA4 GLN 150 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 4aykA4 GLN 150 HB3 0.02 -0.05 0.11 -0.04 2.02 2.05 4aykA4 GLN 150 HG2 0.02 -0.01 -0.18 -0.04 2.40 2.19 4aykA4 GLN 150 HG3 0.02 0.05 0.05 -0.04 2.39 2.47 4aykA4 GLN 150 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 4aykA4 GLN 150 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 4aykA4 ASP 151 H 0.03 0.04 -0.17 -0.55 8.40 7.75 4aykA4 ASP 151 HA 0.03 0.12 0.36 -0.75 4.63 4.39 4aykA4 ASP 151 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 4aykA4 ASP 151 HB3 0.04 -0.07 0.02 -0.04 2.70 2.65 4aykA4 ASP 152 H 0.05 -0.00 -0.40 -0.55 8.40 7.51 4aykA4 ASP 152 HA 0.12 0.14 0.48 -0.75 4.63 4.61 4aykA4 ASP 152 HB2 0.09 -0.01 0.16 -0.04 2.71 2.91 4aykA4 ASP 152 HB3 0.36 0.10 0.01 -0.04 2.70 3.14 4aykA4 ILE 153 H 0.07 0.49 -0.05 -0.55 8.25 8.21 4aykA4 ILE 153 HA 0.15 0.09 0.40 -0.75 4.18 4.07 4aykA4 ILE 153 HB 0.04 -0.04 0.17 -0.04 1.89 2.01 4aykA4 ILE 153 HG12 0.01 0.07 -0.00 -0.04 1.49 1.52 4aykA4 ILE 153 HG13 -0.00 -0.01 -0.06 -0.04 1.21 1.09 4aykA4 ILE 153 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 4aykA4 ILE 153 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.65 4aykA4 ASP 154 H 0.06 0.59 -0.07 -0.55 8.40 8.43 4aykA4 ASP 154 HA 0.06 0.03 0.36 -0.75 4.63 4.33 4aykA4 ASP 154 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 4aykA4 ASP 154 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.68 4aykA4 GLY 155 H 0.08 0.28 -0.41 -0.55 8.43 7.83 4aykA4 GLY 155 HA2 0.05 0.01 0.40 -0.51 4.01 3.96 4aykA4 GLY 155 HA3 0.06 0.04 0.34 -0.51 4.01 3.94 4aykA4 ILE 156 H 0.14 0.56 0.03 -0.55 8.25 8.44 4aykA4 ILE 156 HA 0.15 0.06 0.43 -0.75 4.18 4.07 4aykA4 ILE 156 HB 0.14 -0.04 0.11 -0.04 1.89 2.06 4aykA4 ILE 156 HG12 0.17 -0.01 -0.03 -0.04 1.49 1.58 4aykA4 ILE 156 HG13 0.19 -0.00 -0.08 -0.04 1.21 1.28 4aykA4 ILE 156 HG23 0.27 0.04 0.04 -0.04 0.93 1.25 4aykA4 ILE 156 HD13 0.09 -0.01 0.03 -0.04 0.88 0.95 4aykA4 GLN 157 H 0.13 0.57 -0.16 -0.55 8.47 8.46 4aykA4 GLN 157 HA 0.15 0.13 0.50 -0.75 4.36 4.39 4aykA4 GLN 157 HB2 0.08 -0.00 0.10 -0.04 2.15 2.29 4aykA4 GLN 157 HB3 0.08 -0.14 -0.21 -0.04 2.02 1.71 4aykA4 GLN 157 HG2 0.10 0.18 0.24 -0.04 2.40 2.87 4aykA4 GLN 157 HG3 0.12 0.02 0.15 -0.04 2.39 2.64 4aykA4 GLN 157 HE21 0.07 0.47 0.25 -0.04 6.97 7.72 4aykA4 GLN 157 HE22 0.05 -0.12 0.06 -0.04 7.69 7.63 4aykA4 ALA 158 H 0.08 0.62 -0.22 -0.55 8.40 8.34 4aykA4 ALA 158 HA 0.04 -0.07 0.31 -0.75 4.34 3.87 4aykA4 ALA 158 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 4aykA4 ILE 159 H 0.06 0.43 -0.23 -0.55 8.25 7.96 4aykA4 ILE 159 HA -0.08 -0.05 0.38 -0.75 4.18 3.68 4aykA4 ILE 159 HB 0.09 0.09 0.18 -0.04 1.89 2.21 4aykA4 ILE 159 HG12 -0.04 -0.08 0.03 -0.04 1.49 1.36 4aykA4 ILE 159 HG13 0.02 0.10 0.10 -0.04 1.21 1.39 4aykA4 ILE 159 HG23 -0.44 -0.01 -0.09 -0.04 0.93 0.35 4aykA4 ILE 159 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.81 4aykA4 TYR 160 H 0.22 0.37 -0.13 -0.55 8.29 8.20 4aykA4 TYR 160 HA 0.03 0.09 0.77 -0.75 4.56 4.69 4aykA4 TYR 160 HB2 0.05 0.04 0.22 -0.04 3.06 3.33 4aykA4 TYR 160 HB3 0.04 -0.07 0.02 -0.04 2.98 2.92 4aykA4 TYR 160 HD2 0.04 0.06 0.03 -0.04 7.15 7.24 4aykA4 TYR 160 HE2 0.06 0.07 -0.02 -0.04 6.85 6.92 4aykA4 GLY 161 H 0.20 0.14 0.30 -0.55 8.43 8.53 4aykA4 GLY 161 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 4aykA4 GLY 161 HA3 0.09 0.00 0.49 -0.51 4.01 4.08 4aykA4 ARG 162 H 0.05 0.09 0.15 -0.55 8.46 8.20 4aykA4 ARG 162 HA 0.06 0.17 0.74 -0.75 4.34 4.56 4aykA4 ARG 162 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 4aykA4 ARG 162 HB3 0.04 0.02 -0.05 -0.04 1.80 1.76 4aykA4 ARG 162 HG2 0.05 0.04 -0.07 -0.04 1.67 1.64 4aykA4 ARG 162 HG3 0.05 0.01 -0.06 -0.04 1.67 1.63 4aykA4 ARG 162 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 4aykA4 ARG 162 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 4aykA4 SER 163 H 0.05 0.27 0.10 -0.55 8.46 8.34 4aykA4 SER 163 HA 0.04 0.07 0.42 -0.75 4.49 4.27 4aykA4 SER 163 HB2 0.04 -0.02 0.09 -0.04 3.95 4.03 4aykA4 SER 163 HB3 0.04 0.02 -0.10 -0.04 3.93 3.85 4aykA4 GLN 164 H 0.03 0.38 0.22 -0.55 8.47 8.56 4aykA4 GLN 164 HA 0.02 0.07 0.66 -0.75 4.36 4.37 4aykA4 GLN 164 HB2 0.02 0.01 0.18 -0.04 2.15 2.32 4aykA4 GLN 164 HB3 0.02 -0.05 -0.01 -0.04 2.02 1.94 4aykA4 GLN 164 HG2 0.03 0.13 -0.20 -0.04 2.40 2.32 4aykA4 GLN 164 HG3 0.02 -0.04 0.00 -0.04 2.39 2.34 4aykA4 GLN 164 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 4aykA4 GLN 164 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 4aykA4 ASN 165 H 0.02 0.31 0.18 -0.55 8.53 8.50 4aykA4 ASN 165 HA 0.02 0.12 0.59 -0.75 4.76 4.74 4aykA4 ASN 165 HB2 0.02 0.08 -0.08 -0.04 2.88 2.85 4aykA4 ASN 165 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 4aykA4 ASN 165 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 4aykA4 ASN 165 HD22 0.02 -0.09 0.07 -0.04 7.74 7.70 4aykA4 PRO 166 HA 0.01 0.11 0.43 -0.51 4.44 4.48 4aykA4 PRO 166 HB2 0.01 0.00 0.15 -0.04 2.28 2.39 4aykA4 PRO 166 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 4aykA4 PRO 166 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 4aykA4 PRO 166 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 4aykA4 PRO 166 HD2 0.01 0.13 0.15 -0.04 3.68 3.93 4aykA4 PRO 166 HD3 0.01 0.14 0.14 -0.04 3.65 3.89 4aykA4 VAL 167 H 0.01 0.06 -1.03 -0.55 8.24 6.73 4aykA4 VAL 167 HA 0.01 0.04 0.71 -0.75 4.13 4.13 4aykA4 VAL 167 HB 0.01 -0.07 -0.03 -0.04 2.12 1.99 4aykA4 VAL 167 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 4aykA4 VAL 167 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 4aykA4 GLN 168 H 0.01 0.05 0.14 -0.55 8.47 8.12 4aykA4 GLN 168 HA 0.01 0.12 0.42 -0.75 4.36 4.15 4aykA4 GLN 168 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 4aykA4 GLN 168 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 4aykA4 GLN 168 HG2 0.00 0.03 0.03 -0.04 2.40 2.43 4aykA4 GLN 168 HG3 0.00 -0.03 0.04 -0.04 2.39 2.35 4aykA4 GLN 168 HE21 0.00 0.03 -0.06 -0.04 6.97 6.90 4aykA4 GLN 168 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 4aykA4 PRO 169 HA 0.01 0.18 0.19 -0.51 4.44 4.31 4aykA4 PRO 169 HB2 -0.00 -0.02 0.07 -0.04 2.28 2.29 4aykA4 PRO 169 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 4aykA4 PRO 169 HG2 -0.00 -0.02 0.06 -0.04 2.03 2.03 4aykA4 PRO 169 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 4aykA4 PRO 169 HD2 0.00 0.02 0.17 -0.04 3.68 3.84 4aykA4 PRO 169 HD3 0.00 0.22 0.19 -0.04 3.65 4.02