============================================================================= 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 -12.820 -3.373 -12.023 -99.200 -91.000 TRP6 9 1.020 -13.957 -1.350 -11.423 -99.200 -91.000 HIS 13 0.900 -14.054 -2.777 -24.394 -99.200 -91.000 TYR 16 0.840 -4.679 4.769 -18.125 -99.200 -91.000 TYR 21 0.840 1.264 12.987 -15.671 -99.200 -91.000 HIS 32 0.900 6.334 4.011 -23.344 -99.200 -91.000 PHE 38 1.000 -4.029 0.630 -17.492 -99.200 -91.000 TRP 41 1.040 -1.732 -6.299 -16.406 -99.200 -91.000 TRP6 41 1.020 -1.342 -8.402 -15.327 -99.200 -91.000 PHE 49 1.000 -6.921 -2.223 -19.118 -99.200 -91.000 PHE 63 1.000 2.581 9.119 -8.644 -99.200 -91.000 HIS 68 0.900 -2.131 8.608 2.291 -99.200 -91.000 PHE 74 1.000 2.443 5.191 1.979 -99.200 -91.000 HIS 83 0.900 -2.346 2.512 0.342 -99.200 -91.000 PHE 85 1.000 -7.212 2.960 -1.102 -99.200 -91.000 HIS 96 0.900 -4.133 6.536 -2.023 -99.200 -91.000 PHE 97 1.000 1.393 3.850 -8.265 -99.200 -91.000 TRP 103 1.040 8.314 6.402 -7.351 -99.200 -91.000 TRP6 103 1.020 8.135 4.071 -6.837 -99.200 -91.000 PHE 107 1.000 19.942 -1.193 -15.588 -99.200 -91.000 TYR 110 0.840 13.513 3.402 -4.583 -99.200 -91.000 HIS 113 0.900 6.160 -1.229 -16.913 -99.200 -91.000 HIS 118 0.900 2.947 -6.703 -6.344 -99.200 -91.000 HIS 122 0.900 -1.854 -6.810 -4.817 -99.200 -91.000 HIS 128 0.900 0.176 -10.173 -2.119 -99.200 -91.000 TYR 137 0.840 9.534 -12.275 -3.800 -99.200 -91.000 TYR 140 0.840 11.434 -2.653 -4.141 -99.200 -91.000 PHE 142 1.000 18.514 -7.474 -5.762 -99.200 -91.000 TYR 160 0.840 -12.262 -10.192 -16.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4aykA9 VAL 1 HA -0.01 -0.07 0.14 -0.75 4.13 3.43 4aykA9 VAL 1 HB -0.01 -0.11 0.12 -0.04 2.12 2.07 4aykA9 VAL 1 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 4aykA9 VAL 1 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.82 4aykA9 LEU 2 H -0.02 0.01 0.08 -0.55 8.37 7.89 4aykA9 LEU 2 HA -0.03 0.05 0.50 -0.75 4.35 4.12 4aykA9 LEU 2 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.64 4aykA9 LEU 2 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.62 4aykA9 LEU 2 HG -0.03 0.31 -0.18 -0.04 1.64 1.70 4aykA9 LEU 2 HD13 -0.03 -0.06 0.10 -0.04 0.93 0.89 4aykA9 LEU 2 HD23 -0.02 -0.04 0.00 -0.04 0.89 0.79 4aykA9 THR 3 H -0.04 0.09 0.18 -0.55 8.28 7.96 4aykA9 THR 3 HA -0.04 0.08 0.61 -0.75 4.39 4.29 4aykA9 THR 3 HB -0.06 -0.04 0.08 -0.04 4.32 4.26 4aykA9 THR 3 HG23 -0.06 0.01 0.03 -0.04 1.22 1.15 4aykA9 GLU 4 H -0.04 0.06 0.12 -0.55 8.60 8.20 4aykA9 GLU 4 HA -0.03 0.02 0.53 -0.75 4.29 4.06 4aykA9 GLU 4 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 4aykA9 GLU 4 HB3 -0.03 0.00 0.13 -0.04 1.99 2.05 4aykA9 GLU 4 HG2 -0.03 0.04 -0.21 -0.04 2.34 2.11 4aykA9 GLU 4 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 4aykA9 GLY 5 H -0.03 0.02 0.17 -0.55 8.43 8.04 4aykA9 GLY 5 HA2 -0.04 -0.06 0.34 -0.51 4.01 3.75 4aykA9 GLY 5 HA3 -0.04 0.13 0.50 -0.51 4.01 4.08 4aykA9 ASN 6 H -0.05 0.05 0.13 -0.55 8.53 8.11 4aykA9 ASN 6 HA -0.05 0.11 0.57 -0.75 4.76 4.63 4aykA9 ASN 6 HB2 -0.05 -0.02 0.07 -0.04 2.88 2.84 4aykA9 ASN 6 HB3 -0.05 0.12 0.02 -0.04 2.79 2.84 4aykA9 ASN 6 HD21 -0.04 -0.06 0.07 -0.04 7.03 6.96 4aykA9 ASN 6 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.64 4aykA9 PRO 7 HA -0.16 0.01 0.38 -0.51 4.44 4.16 4aykA9 PRO 7 HB2 -0.21 0.09 0.09 -0.04 2.28 2.21 4aykA9 PRO 7 HB3 -0.15 0.02 0.13 -0.04 2.02 1.97 4aykA9 PRO 7 HG2 -0.08 0.01 0.16 -0.04 2.03 2.08 4aykA9 PRO 7 HG3 -0.07 -0.01 0.11 -0.04 2.03 2.02 4aykA9 PRO 7 HD2 -0.06 0.04 0.22 -0.04 3.68 3.84 4aykA9 PRO 7 HD3 -0.06 0.15 0.22 -0.04 3.65 3.91 4aykA9 ARG 8 H -0.22 0.18 0.25 -0.55 8.46 8.12 4aykA9 ARG 8 HA -0.22 0.18 0.70 -0.75 4.34 4.25 4aykA9 ARG 8 HB2 -0.10 -0.03 -0.05 -0.04 1.90 1.67 4aykA9 ARG 8 HB3 -0.04 0.03 0.00 -0.04 1.80 1.75 4aykA9 ARG 8 HG2 -0.05 0.12 -0.03 -0.04 1.67 1.67 4aykA9 ARG 8 HG3 -0.09 -0.02 -0.79 -0.04 1.67 0.72 4aykA9 ARG 8 HD2 -0.10 -0.05 -0.06 -0.04 3.22 2.97 4aykA9 ARG 8 HD3 -0.10 0.03 -0.02 -0.04 3.22 3.09 4aykA9 TRP 9 H 0.15 0.22 0.12 -0.55 7.97 7.92 4aykA9 TRP 9 HA 0.04 0.03 0.68 -0.75 4.62 4.61 4aykA9 TRP 9 HB2 0.12 0.08 0.15 -0.04 3.23 3.55 4aykA9 TRP 9 HB3 0.05 -0.09 0.05 -0.04 3.23 3.21 4aykA9 TRP 9 HD1 0.08 0.06 0.07 -0.04 7.22 7.38 4aykA9 TRP 9 HE1 0.05 0.18 0.04 -0.04 10.20 10.42 4aykA9 TRP 9 HE3 0.03 -0.08 0.03 -0.04 7.59 7.53 4aykA9 TRP 9 HZ2 0.05 0.02 0.04 -0.04 7.44 7.52 4aykA9 TRP 9 HZ3 0.03 -0.05 -0.02 -0.04 7.13 7.04 4aykA9 TRP 9 HH2 0.03 0.12 0.00 -0.04 7.19 7.31 4aykA9 GLU 10 H 0.18 0.13 0.21 -0.55 8.60 8.58 4aykA9 GLU 10 HA 0.11 0.20 0.58 -0.75 4.29 4.42 4aykA9 GLU 10 HB2 0.07 -0.06 0.09 -0.04 2.09 2.14 4aykA9 GLU 10 HB3 0.04 -0.02 0.12 -0.04 1.99 2.09 4aykA9 GLU 10 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.32 4aykA9 GLU 10 HG3 0.01 0.09 -0.00 -0.04 2.34 2.39 4aykA9 GLN 11 H 0.24 -0.05 -0.21 -0.55 8.47 7.91 4aykA9 GLN 11 HA 0.02 0.07 0.59 -0.75 4.36 4.28 4aykA9 GLN 11 HB2 0.07 0.03 0.07 -0.04 2.15 2.28 4aykA9 GLN 11 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.07 4aykA9 GLN 11 HG2 0.05 0.00 0.04 -0.04 2.40 2.44 4aykA9 GLN 11 HG3 0.14 -0.08 0.03 -0.04 2.39 2.44 4aykA9 GLN 11 HE21 0.05 -0.02 0.01 -0.04 6.97 6.98 4aykA9 GLN 11 HE22 0.04 -0.02 0.01 -0.04 7.69 7.69 4aykA9 THR 12 H -0.19 0.09 0.18 -0.55 8.28 7.81 4aykA9 THR 12 HA -0.21 0.22 0.63 -0.75 4.39 4.27 4aykA9 THR 12 HB -0.33 0.06 0.09 -0.04 4.32 4.10 4aykA9 THR 12 HG23 -0.08 0.02 -0.03 -0.04 1.22 1.09 4aykA9 HIS 13 H -0.22 0.02 -0.09 -0.55 8.41 7.58 4aykA9 HIS 13 HA -0.31 0.26 0.96 -0.75 4.63 4.78 4aykA9 HIS 13 HB2 -0.11 -0.08 0.03 -0.04 3.26 3.06 4aykA9 HIS 13 HB3 -0.15 0.04 -0.02 -0.04 3.20 3.02 4aykA9 HIS 13 HD2 -0.05 -0.04 -0.05 -0.04 6.97 6.79 4aykA9 HIS 13 HE1 -0.06 0.11 -0.04 -0.04 7.75 7.71 4aykA9 LEU 14 H -0.39 0.64 0.33 -0.55 8.37 8.40 4aykA9 LEU 14 HA -0.21 0.12 0.86 -0.75 4.35 4.37 4aykA9 LEU 14 HB2 -0.36 0.01 -0.02 -0.04 1.64 1.23 4aykA9 LEU 14 HB3 -0.23 -0.01 0.04 -0.04 1.64 1.39 4aykA9 LEU 14 HG -0.35 -0.06 -0.66 -0.04 1.64 0.54 4aykA9 LEU 14 HD13 -0.22 0.02 -0.12 -0.04 0.93 0.57 4aykA9 LEU 14 HD23 -0.41 0.04 -0.03 -0.04 0.89 0.45 4aykA9 THR 15 H -0.14 0.14 0.26 -0.55 8.28 7.99 4aykA9 THR 15 HA -0.09 0.21 1.03 -0.75 4.39 4.79 4aykA9 THR 15 HB -0.13 0.10 0.13 -0.04 4.32 4.38 4aykA9 THR 15 HG23 -0.09 0.02 -0.17 -0.04 1.22 0.93 4aykA9 TYR 16 H -0.34 0.42 0.28 -0.55 8.29 8.10 4aykA9 TYR 16 HA -0.02 0.27 0.87 -0.75 4.56 4.92 4aykA9 TYR 16 HB2 0.11 0.07 0.04 -0.04 3.06 3.25 4aykA9 TYR 16 HB3 -0.01 0.02 -0.24 -0.04 2.98 2.71 4aykA9 TYR 16 HD2 -0.29 -0.01 -0.29 -0.04 7.15 6.53 4aykA9 TYR 16 HE2 -0.15 -0.02 -0.19 -0.04 6.85 6.45 4aykA9 ARG 17 H 0.14 0.49 0.29 -0.55 8.46 8.84 4aykA9 ARG 17 HA -0.09 0.07 0.80 -0.75 4.34 4.36 4aykA9 ARG 17 HB2 -0.07 0.08 -0.17 -0.04 1.90 1.70 4aykA9 ARG 17 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 4aykA9 ARG 17 HG2 -0.01 -0.01 -0.45 -0.04 1.67 1.15 4aykA9 ARG 17 HG3 -0.04 0.09 0.08 -0.04 1.67 1.76 4aykA9 ARG 17 HD2 -0.01 -0.00 -0.14 -0.04 3.22 3.03 4aykA9 ARG 17 HD3 -0.03 0.09 -0.23 -0.04 3.22 3.01 4aykA9 ILE 18 H 0.01 0.16 0.09 -0.55 8.25 7.96 4aykA9 ILE 18 HA -0.05 0.15 0.77 -0.75 4.18 4.30 4aykA9 ILE 18 HB -0.33 -0.01 0.10 -0.04 1.89 1.61 4aykA9 ILE 18 HG12 -0.02 0.04 -0.08 -0.04 1.49 1.39 4aykA9 ILE 18 HG13 0.14 -0.05 -0.06 -0.04 1.21 1.20 4aykA9 ILE 18 HG23 -0.51 -0.02 -0.24 -0.04 0.93 0.12 4aykA9 ILE 18 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.83 4aykA9 GLU 19 H -0.03 0.70 0.39 -0.55 8.60 9.11 4aykA9 GLU 19 HA -0.01 0.05 0.41 -0.75 4.29 3.99 4aykA9 GLU 19 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 4aykA9 GLU 19 HB3 0.02 -0.06 0.22 -0.04 1.99 2.12 4aykA9 GLU 19 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.20 4aykA9 GLU 19 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 4aykA9 ASN 20 H -0.04 0.15 -0.05 -0.55 8.53 8.06 4aykA9 ASN 20 HA -0.00 0.12 0.62 -0.75 4.76 4.74 4aykA9 ASN 20 HB2 0.08 -0.10 -0.03 -0.04 2.88 2.80 4aykA9 ASN 20 HB3 0.04 0.05 -0.02 -0.04 2.79 2.82 4aykA9 ASN 20 HD21 0.05 -0.05 -0.09 -0.04 7.03 6.90 4aykA9 ASN 20 HD22 0.03 0.02 -0.08 -0.04 7.74 7.67 4aykA9 TYR 21 H 0.17 0.16 0.09 -0.55 8.29 8.16 4aykA9 TYR 21 HA -0.10 0.07 0.67 -0.75 4.56 4.44 4aykA9 TYR 21 HB2 -0.04 -0.01 0.06 -0.04 3.06 3.03 4aykA9 TYR 21 HB3 -0.08 0.13 -0.06 -0.04 2.98 2.92 4aykA9 TYR 21 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 4aykA9 TYR 21 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 4aykA9 THR 22 H -0.50 0.08 0.14 -0.55 8.28 7.45 4aykA9 THR 22 HA -0.25 0.14 0.44 -0.75 4.39 3.97 4aykA9 THR 22 HB -0.99 0.06 0.12 -0.04 4.32 3.46 4aykA9 THR 22 HG23 -0.27 -0.06 0.09 -0.04 1.22 0.94 4aykA9 PRO 23 HA -0.03 0.09 0.30 -0.51 4.44 4.29 4aykA9 PRO 23 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 4aykA9 PRO 23 HB3 -0.02 0.02 0.09 -0.04 2.02 2.08 4aykA9 PRO 23 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 4aykA9 PRO 23 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 4aykA9 PRO 23 HD2 -0.08 0.07 0.21 -0.04 3.68 3.84 4aykA9 PRO 23 HD3 -0.05 0.23 0.22 -0.04 3.65 4.01 4aykA9 ASP 24 H -0.05 -0.01 -0.61 -0.55 8.40 7.17 4aykA9 ASP 24 HA -0.01 0.05 0.37 -0.75 4.63 4.29 4aykA9 ASP 24 HB2 0.04 -0.05 0.06 -0.04 2.71 2.72 4aykA9 ASP 24 HB3 0.04 0.00 0.05 -0.04 2.70 2.76 4aykA9 LEU 25 H -0.03 0.29 -0.21 -0.55 8.37 7.88 4aykA9 LEU 25 HA 0.00 0.17 0.78 -0.75 4.35 4.55 4aykA9 LEU 25 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 4aykA9 LEU 25 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 4aykA9 LEU 25 HG 0.06 -0.06 -0.64 -0.04 1.64 0.96 4aykA9 LEU 25 HD13 0.11 -0.03 -0.35 -0.04 0.93 0.63 4aykA9 LEU 25 HD23 0.04 0.03 0.00 -0.04 0.89 0.92 4aykA9 PRO 26 HA -0.06 0.17 0.32 -0.51 4.44 4.36 4aykA9 PRO 26 HB2 -0.06 -0.24 0.10 -0.04 2.28 2.04 4aykA9 PRO 26 HB3 -0.05 0.12 0.16 -0.04 2.02 2.21 4aykA9 PRO 26 HG2 -0.02 -0.05 0.06 -0.04 2.03 1.98 4aykA9 PRO 26 HG3 -0.02 0.12 0.09 -0.04 2.03 2.18 4aykA9 PRO 26 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 4aykA9 PRO 26 HD3 -0.01 0.26 0.15 -0.04 3.65 4.00 4aykA9 ARG 27 H -0.17 0.17 0.19 -0.55 8.46 8.09 4aykA9 ARG 27 HA -0.22 0.18 0.68 -0.75 4.34 4.23 4aykA9 ARG 27 HB2 -1.17 0.04 0.04 -0.04 1.90 0.77 4aykA9 ARG 27 HB3 -1.11 0.09 0.08 -0.04 1.80 0.83 4aykA9 ARG 27 HG2 -0.23 -0.24 0.17 -0.04 1.67 1.33 4aykA9 ARG 27 HG3 -0.33 0.09 0.01 -0.04 1.67 1.39 4aykA9 ARG 27 HD2 -0.29 0.08 0.05 -0.04 3.22 3.02 4aykA9 ARG 27 HD3 -0.20 -0.07 0.13 -0.04 3.22 3.04 4aykA9 ALA 28 H -0.12 0.08 0.05 -0.55 8.40 7.86 4aykA9 ALA 28 HA -0.04 0.12 0.38 -0.75 4.34 4.05 4aykA9 ALA 28 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 4aykA9 ASP 29 H -0.02 0.05 -0.40 -0.55 8.40 7.48 4aykA9 ASP 29 HA 0.03 0.12 0.43 -0.75 4.63 4.46 4aykA9 ASP 29 HB2 0.01 0.04 -0.05 -0.04 2.71 2.67 4aykA9 ASP 29 HB3 0.03 0.03 -0.05 -0.04 2.70 2.66 4aykA9 VAL 30 H 0.03 0.22 -0.36 -0.55 8.24 7.58 4aykA9 VAL 30 HA 0.02 0.04 0.41 -0.75 4.13 3.85 4aykA9 VAL 30 HB 0.21 0.03 0.18 -0.04 2.12 2.50 4aykA9 VAL 30 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 4aykA9 VAL 30 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.94 4aykA9 ASP 31 H 0.12 0.77 -0.05 -0.55 8.40 8.68 4aykA9 ASP 31 HA 0.19 0.01 0.36 -0.75 4.63 4.43 4aykA9 ASP 31 HB2 0.18 0.00 0.09 -0.04 2.71 2.94 4aykA9 ASP 31 HB3 0.09 0.05 0.10 -0.04 2.70 2.90 4aykA9 HIS 32 H 0.14 0.41 -0.32 -0.55 8.41 8.09 4aykA9 HIS 32 HA 0.00 0.02 0.38 -0.75 4.63 4.27 4aykA9 HIS 32 HB2 -0.01 0.10 0.15 -0.04 3.26 3.46 4aykA9 HIS 32 HB3 -0.02 0.08 0.11 -0.04 3.20 3.32 4aykA9 HIS 32 HD2 -0.03 0.01 -0.09 -0.04 6.97 6.81 4aykA9 HIS 32 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 4aykA9 ALA 33 H 0.01 0.40 -0.33 -0.55 8.40 7.93 4aykA9 ALA 33 HA -0.42 -0.01 0.37 -0.75 4.34 3.53 4aykA9 ALA 33 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 4aykA9 ILE 34 H -0.08 0.47 -0.27 -0.55 8.25 7.82 4aykA9 ILE 34 HA -0.21 0.02 0.42 -0.75 4.18 3.65 4aykA9 ILE 34 HB 0.06 0.11 0.11 -0.04 1.89 2.13 4aykA9 ILE 34 HG12 -0.05 0.23 0.01 -0.04 1.49 1.64 4aykA9 ILE 34 HG13 -0.02 -0.05 -0.07 -0.04 1.21 1.03 4aykA9 ILE 34 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.55 4aykA9 ILE 34 HD13 -0.21 -0.01 -0.10 -0.04 0.88 0.51 4aykA9 GLU 35 H -0.06 0.58 -0.11 -0.55 8.60 8.47 4aykA9 GLU 35 HA 0.14 0.01 0.40 -0.75 4.29 4.08 4aykA9 GLU 35 HB2 0.07 0.01 0.08 -0.04 2.09 2.21 4aykA9 GLU 35 HB3 -0.14 0.07 0.12 -0.04 1.99 2.00 4aykA9 GLU 35 HG2 0.01 -0.01 -0.11 -0.04 2.34 2.19 4aykA9 GLU 35 HG3 0.11 -0.02 0.03 -0.04 2.34 2.42 4aykA9 LYS 36 H -0.35 0.59 -0.19 -0.55 8.42 7.92 4aykA9 LYS 36 HA -0.15 0.02 0.39 -0.75 4.32 3.82 4aykA9 LYS 36 HB2 -0.70 0.10 0.12 -0.04 1.87 1.34 4aykA9 LYS 36 HB3 -0.13 -0.04 -0.01 -0.04 1.79 1.57 4aykA9 LYS 36 HG2 -0.27 -0.03 0.01 -0.04 1.46 1.13 4aykA9 LYS 36 HG3 -0.79 0.17 0.04 -0.04 1.46 0.83 4aykA9 LYS 36 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 4aykA9 LYS 36 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 4aykA9 LYS 36 HE2 -0.32 0.03 -0.26 -0.04 2.99 2.39 4aykA9 LYS 36 HE3 -0.49 -0.01 -0.02 -0.04 2.99 2.43 4aykA9 ALA 37 H -0.24 0.40 -0.29 -0.55 8.40 7.72 4aykA9 ALA 37 HA 0.03 -0.00 0.35 -0.75 4.34 3.97 4aykA9 ALA 37 HB3 -0.17 0.03 0.01 -0.04 1.41 1.24 4aykA9 PHE 38 H -0.26 0.44 -0.17 -0.55 8.34 7.81 4aykA9 PHE 38 HA -0.32 0.03 0.32 -0.75 4.62 3.90 4aykA9 PHE 38 HB2 -0.18 0.09 0.10 -0.04 3.15 3.12 4aykA9 PHE 38 HB3 -0.24 -0.02 -0.08 -0.04 3.06 2.68 4aykA9 PHE 38 HD2 -1.55 0.05 -0.11 -0.04 7.28 5.63 4aykA9 PHE 38 HE2 -1.15 -0.01 -0.14 -0.04 7.38 6.05 4aykA9 PHE 38 HZ -0.36 0.01 -0.14 -0.04 7.32 6.79 4aykA9 GLN 39 H 0.06 0.57 -0.21 -0.55 8.47 8.35 4aykA9 GLN 39 HA 0.12 0.03 0.38 -0.75 4.36 4.13 4aykA9 GLN 39 HB2 -0.01 0.06 0.16 -0.04 2.15 2.31 4aykA9 GLN 39 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 4aykA9 GLN 39 HG2 0.07 0.11 0.08 -0.04 2.40 2.63 4aykA9 GLN 39 HG3 0.02 -0.09 -0.05 -0.04 2.39 2.23 4aykA9 GLN 39 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 4aykA9 GLN 39 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 4aykA9 LEU 40 H -0.08 0.63 -0.19 -0.55 8.37 8.18 4aykA9 LEU 40 HA -0.13 -0.01 0.39 -0.75 4.35 3.84 4aykA9 LEU 40 HB2 -0.48 0.15 0.14 -0.04 1.64 1.41 4aykA9 LEU 40 HB3 -0.49 -0.11 -0.00 -0.04 1.64 0.99 4aykA9 LEU 40 HG -0.09 0.19 0.08 -0.04 1.64 1.78 4aykA9 LEU 40 HD13 -0.13 -0.04 -0.11 -0.04 0.93 0.60 4aykA9 LEU 40 HD23 -0.12 -0.03 0.01 -0.04 0.89 0.71 4aykA9 TRP 41 H -0.07 0.44 -0.24 -0.55 7.97 7.55 4aykA9 TRP 41 HA 0.02 0.00 0.48 -0.75 4.62 4.37 4aykA9 TRP 41 HB2 0.02 0.08 0.08 -0.04 3.23 3.36 4aykA9 TRP 41 HB3 0.09 -0.01 -0.04 -0.04 3.23 3.24 4aykA9 TRP 41 HD1 -0.29 0.06 -0.16 -0.04 7.22 6.79 4aykA9 TRP 41 HE1 -0.17 -0.05 -0.04 -0.04 10.20 9.89 4aykA9 TRP 41 HE3 0.02 0.04 -0.02 -0.04 7.59 7.59 4aykA9 TRP 41 HZ2 -0.10 0.07 -0.04 -0.04 7.44 7.33 4aykA9 TRP 41 HZ3 -0.01 0.03 -0.11 -0.04 7.13 7.00 4aykA9 TRP 41 HH2 -0.07 -0.10 -0.03 -0.04 7.19 6.94 4aykA9 SER 42 H 0.30 0.57 -0.06 -0.55 8.46 8.72 4aykA9 SER 42 HA 0.25 0.11 0.44 -0.75 4.49 4.54 4aykA9 SER 42 HB2 0.44 -0.10 0.04 -0.04 3.95 4.29 4aykA9 SER 42 HB3 0.20 -0.05 0.11 -0.04 3.93 4.15 4aykA9 ASN 43 H 0.09 0.44 -0.38 -0.55 8.53 8.12 4aykA9 ASN 43 HA 0.05 -0.02 0.40 -0.75 4.76 4.44 4aykA9 ASN 43 HB2 -0.02 0.15 0.14 -0.04 2.88 3.11 4aykA9 ASN 43 HB3 0.00 -0.10 0.02 -0.04 2.79 2.66 4aykA9 ASN 43 HD21 -0.05 -0.08 -0.04 -0.04 7.03 6.82 4aykA9 ASN 43 HD22 -0.01 -0.14 -0.22 -0.04 7.74 7.33 4aykA9 VAL 44 H 0.07 0.30 -0.28 -0.55 8.24 7.78 4aykA9 VAL 44 HA 0.05 0.13 0.82 -0.75 4.13 4.37 4aykA9 VAL 44 HB 0.05 -0.09 0.20 -0.04 2.12 2.24 4aykA9 VAL 44 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.86 4aykA9 VAL 44 HG23 0.10 0.02 0.02 -0.04 0.95 1.05 4aykA9 THR 45 H 0.11 0.39 -0.34 -0.55 8.28 7.89 4aykA9 THR 45 HA 0.08 0.15 0.77 -0.75 4.39 4.64 4aykA9 THR 45 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 4aykA9 THR 45 HG23 0.19 0.06 -0.18 -0.04 1.22 1.25 4aykA9 PRO 46 HA 0.04 0.09 0.38 -0.51 4.44 4.44 4aykA9 PRO 46 HB2 0.01 -0.00 0.05 -0.04 2.28 2.29 4aykA9 PRO 46 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 4aykA9 PRO 46 HG2 0.01 0.04 -0.06 -0.04 2.03 1.98 4aykA9 PRO 46 HG3 0.04 0.03 -0.07 -0.04 2.03 1.99 4aykA9 PRO 46 HD2 0.03 0.12 0.11 -0.04 3.68 3.91 4aykA9 PRO 46 HD3 0.06 0.11 -0.05 -0.04 3.65 3.73 4aykA9 LEU 47 H -0.01 -0.05 -0.83 -0.55 8.37 6.94 4aykA9 LEU 47 HA -0.16 0.23 0.54 -0.75 4.35 4.20 4aykA9 LEU 47 HB2 0.03 -0.03 -0.11 -0.04 1.64 1.50 4aykA9 LEU 47 HB3 -0.35 -0.01 -0.05 -0.04 1.64 1.19 4aykA9 LEU 47 HG -0.24 -0.08 -0.06 -0.04 1.64 1.22 4aykA9 LEU 47 HD13 -0.44 -0.00 -0.07 -0.04 0.93 0.38 4aykA9 LEU 47 HD23 -0.59 0.02 -0.05 -0.04 0.89 0.22 4aykA9 THR 48 H -0.20 0.38 0.35 -0.55 8.28 8.26 4aykA9 THR 48 HA 0.01 0.15 0.85 -0.75 4.39 4.65 4aykA9 THR 48 HB -0.09 -0.04 0.08 -0.04 4.32 4.23 4aykA9 THR 48 HG23 0.04 0.06 -0.17 -0.04 1.22 1.11 4aykA9 PHE 49 H 0.12 0.19 0.17 -0.55 8.34 8.28 4aykA9 PHE 49 HA -0.14 0.38 0.97 -0.75 4.62 5.07 4aykA9 PHE 49 HB2 -0.16 -0.04 -0.03 -0.04 3.15 2.88 4aykA9 PHE 49 HB3 -0.65 -0.06 -0.05 -0.04 3.06 2.26 4aykA9 PHE 49 HD2 -0.14 -0.02 -0.21 -0.04 7.28 6.87 4aykA9 PHE 49 HE2 0.11 0.04 -0.20 -0.04 7.38 7.29 4aykA9 PHE 49 HZ 0.04 0.04 -0.16 -0.04 7.32 7.21 4aykA9 THR 50 H -0.03 0.34 0.27 -0.55 8.28 8.32 4aykA9 THR 50 HA -0.04 0.05 0.69 -0.75 4.39 4.34 4aykA9 THR 50 HB -0.11 -0.03 0.01 -0.04 4.32 4.15 4aykA9 THR 50 HG23 -0.09 0.04 -0.03 -0.04 1.22 1.09 4aykA9 LYS 51 H -0.19 0.12 0.14 -0.55 8.42 7.94 4aykA9 LYS 51 HA -1.02 0.22 0.75 -0.75 4.32 3.52 4aykA9 LYS 51 HB2 -0.51 -0.04 0.08 -0.04 1.87 1.36 4aykA9 LYS 51 HB3 -0.20 -0.03 0.09 -0.04 1.79 1.61 4aykA9 LYS 51 HG2 -0.21 0.03 -0.19 -0.04 1.46 1.05 4aykA9 LYS 51 HG3 -0.62 0.17 0.13 -0.04 1.46 1.10 4aykA9 LYS 51 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 4aykA9 LYS 51 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 4aykA9 LYS 51 HE2 0.09 -0.04 -0.04 -0.04 2.99 2.96 4aykA9 LYS 51 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 4aykA9 VAL 52 H -0.32 0.49 0.33 -0.55 8.24 8.19 4aykA9 VAL 52 HA -0.11 0.11 0.89 -0.75 4.13 4.26 4aykA9 VAL 52 HB -0.07 0.08 0.03 -0.04 2.12 2.11 4aykA9 VAL 52 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.68 4aykA9 VAL 52 HG23 -0.11 0.04 -0.15 -0.04 0.95 0.69 4aykA9 SER 53 H -0.05 0.15 0.14 -0.55 8.46 8.15 4aykA9 SER 53 HA -0.02 0.17 0.72 -0.75 4.49 4.60 4aykA9 SER 53 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.91 4aykA9 SER 53 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 4aykA9 GLU 54 H -0.04 0.09 -0.09 -0.55 8.60 8.02 4aykA9 GLU 54 HA -0.01 0.15 0.70 -0.75 4.29 4.38 4aykA9 GLU 54 HB2 -0.02 -0.05 -0.03 -0.04 2.09 1.95 4aykA9 GLU 54 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.94 4aykA9 GLU 54 HG2 -0.01 0.07 0.03 -0.04 2.34 2.40 4aykA9 GLU 54 HG3 -0.01 -0.08 -0.58 -0.04 2.34 1.63 4aykA9 GLY 55 H -0.01 0.06 0.07 -0.55 8.43 8.01 4aykA9 GLY 55 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.80 4aykA9 GLY 55 HA3 -0.01 0.14 0.51 -0.51 4.01 4.13 4aykA9 GLN 56 H -0.00 0.05 0.10 -0.55 8.47 8.07 4aykA9 GLN 56 HA 0.00 0.10 0.48 -0.75 4.36 4.19 4aykA9 GLN 56 HB2 0.02 0.10 0.03 -0.04 2.15 2.25 4aykA9 GLN 56 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 4aykA9 GLN 56 HG2 0.00 -0.10 0.07 -0.04 2.40 2.34 4aykA9 GLN 56 HG3 0.01 0.05 -0.30 -0.04 2.39 2.11 4aykA9 GLN 56 HE21 0.03 0.01 -0.09 -0.04 6.97 6.88 4aykA9 GLN 56 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 4aykA9 ALA 57 H 0.01 0.17 0.05 -0.55 8.40 8.07 4aykA9 ALA 57 HA -0.04 0.14 0.71 -0.75 4.34 4.40 4aykA9 ALA 57 HB3 -0.02 0.02 -0.31 -0.04 1.41 1.05 4aykA9 ASP 58 H -0.08 0.08 0.11 -0.55 8.40 7.97 4aykA9 ASP 58 HA -0.08 0.05 0.39 -0.75 4.63 4.24 4aykA9 ASP 58 HB2 -0.25 0.03 0.31 -0.04 2.71 2.75 4aykA9 ASP 58 HB3 -0.73 0.06 0.09 -0.04 2.70 2.09 4aykA9 ILE 59 H -0.02 0.38 0.04 -0.55 8.25 8.10 4aykA9 ILE 59 HA 0.07 0.30 0.83 -0.75 4.18 4.63 4aykA9 ILE 59 HB 0.17 -0.13 0.11 -0.04 1.89 2.00 4aykA9 ILE 59 HG12 -0.02 0.16 -0.07 -0.04 1.49 1.52 4aykA9 ILE 59 HG13 -0.22 -0.14 -0.32 -0.04 1.21 0.50 4aykA9 ILE 59 HG23 0.14 0.05 -0.14 -0.04 0.93 0.93 4aykA9 ILE 59 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.84 4aykA9 MET 60 H 0.10 0.32 -0.04 -0.55 8.47 8.30 4aykA9 MET 60 HA 0.08 0.10 0.89 -0.75 4.52 4.83 4aykA9 MET 60 HB2 0.07 -0.01 0.11 -0.04 2.15 2.27 4aykA9 MET 60 HB3 0.05 -0.02 0.01 -0.04 2.03 2.04 4aykA9 MET 60 HG2 0.04 -0.06 -0.15 -0.04 2.63 2.42 4aykA9 MET 60 HG3 0.06 0.16 -0.15 -0.04 2.56 2.58 4aykA9 MET 60 HE3 0.03 -0.03 -0.03 -0.04 2.10 2.03 4aykA9 ILE 61 H 0.07 0.52 0.35 -0.55 8.25 8.63 4aykA9 ILE 61 HA 0.09 0.24 1.01 -0.75 4.18 4.76 4aykA9 ILE 61 HB -0.02 -0.08 0.10 -0.04 1.89 1.85 4aykA9 ILE 61 HG12 0.10 0.07 -0.12 -0.04 1.49 1.50 4aykA9 ILE 61 HG13 0.12 -0.01 -0.35 -0.04 1.21 0.93 4aykA9 ILE 61 HG23 -0.32 0.00 -0.07 -0.04 0.93 0.50 4aykA9 ILE 61 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 4aykA9 SER 62 H 0.03 0.60 0.37 -0.55 8.46 8.90 4aykA9 SER 62 HA -0.03 0.02 0.83 -0.75 4.49 4.56 4aykA9 SER 62 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 4aykA9 SER 62 HB3 0.04 0.02 -0.22 -0.04 3.93 3.73 4aykA9 PHE 63 H 0.16 0.17 0.19 -0.55 8.34 8.31 4aykA9 PHE 63 HA 0.07 0.17 1.01 -0.75 4.62 5.12 4aykA9 PHE 63 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.15 4aykA9 PHE 63 HB3 0.02 0.03 0.02 -0.04 3.06 3.08 4aykA9 PHE 63 HD2 -0.01 0.12 -0.06 -0.04 7.28 7.30 4aykA9 PHE 63 HE2 -0.39 0.00 -0.04 -0.04 7.38 6.91 4aykA9 PHE 63 HZ -0.56 -0.03 -0.05 -0.04 7.32 6.64 4aykA9 VAL 64 H 0.03 0.47 0.30 -0.55 8.24 8.49 4aykA9 VAL 64 HA -0.03 0.18 0.80 -0.75 4.13 4.32 4aykA9 VAL 64 HB -0.35 0.04 -0.00 -0.04 2.12 1.77 4aykA9 VAL 64 HG13 -0.32 0.00 -0.27 -0.04 0.97 0.35 4aykA9 VAL 64 HG23 -0.41 -0.02 -0.16 -0.04 0.95 0.32 4aykA9 ARG 65 H -0.01 0.27 0.10 -0.55 8.46 8.27 4aykA9 ARG 65 HA -0.11 0.02 0.82 -0.75 4.34 4.32 4aykA9 ARG 65 HB2 0.02 0.03 -0.02 -0.04 1.90 1.89 4aykA9 ARG 65 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.72 4aykA9 ARG 65 HG2 -0.04 -0.06 -0.15 -0.04 1.67 1.39 4aykA9 ARG 65 HG3 0.00 -0.06 -0.63 -0.04 1.67 0.94 4aykA9 ARG 65 HD2 -0.00 0.04 -0.15 -0.04 3.22 3.06 4aykA9 ARG 65 HD3 0.01 0.00 -0.11 -0.04 3.22 3.08 4aykA9 GLY 66 H 0.02 0.06 0.11 -0.55 8.43 8.08 4aykA9 GLY 66 HA2 0.17 0.07 0.35 -0.51 4.01 4.10 4aykA9 GLY 66 HA3 0.11 0.03 0.38 -0.51 4.01 4.02 4aykA9 ASP 67 H 0.13 0.09 0.20 -0.55 8.40 8.27 4aykA9 ASP 67 HA 0.16 -0.02 0.51 -0.75 4.63 4.53 4aykA9 ASP 67 HB2 0.06 0.03 0.15 -0.04 2.71 2.91 4aykA9 ASP 67 HB3 0.06 0.02 0.17 -0.04 2.70 2.91 4aykA9 HIS 68 H -0.27 0.11 0.02 -0.55 8.41 7.72 4aykA9 HIS 68 HA 0.07 0.19 0.78 -0.75 4.63 4.91 4aykA9 HIS 68 HB2 0.07 0.02 0.11 -0.04 3.26 3.42 4aykA9 HIS 68 HB3 0.09 0.04 -0.09 -0.04 3.20 3.19 4aykA9 HIS 68 HD2 0.24 0.04 -0.07 -0.04 6.97 7.13 4aykA9 HIS 68 HE1 0.27 0.06 -0.11 -0.04 7.75 7.93 4aykA9 ARG 69 H 0.00 0.14 -0.14 -0.55 8.46 7.91 4aykA9 ARG 69 HA -0.01 0.01 0.30 -0.75 4.34 3.89 4aykA9 ARG 69 HB2 0.06 0.20 -0.07 -0.04 1.90 2.04 4aykA9 ARG 69 HB3 0.03 -0.01 0.17 -0.04 1.80 1.94 4aykA9 ARG 69 HG2 0.02 0.00 0.01 -0.04 1.67 1.67 4aykA9 ARG 69 HG3 0.05 -0.05 -0.17 -0.04 1.67 1.45 4aykA9 ARG 69 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 4aykA9 ARG 69 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 4aykA9 ASP 70 H -0.14 0.06 -0.08 -0.55 8.40 7.69 4aykA9 ASP 70 HA 0.01 0.22 0.68 -0.75 4.63 4.79 4aykA9 ASP 70 HB2 0.09 -0.02 0.02 -0.04 2.71 2.76 4aykA9 ASP 70 HB3 -0.17 0.22 -0.31 -0.04 2.70 2.40 4aykA9 ASN 71 H 0.03 0.22 0.07 -0.55 8.53 8.31 4aykA9 ASN 71 HA -0.03 0.16 0.67 -0.75 4.76 4.80 4aykA9 ASN 71 HB2 0.01 0.03 0.04 -0.04 2.88 2.92 4aykA9 ASN 71 HB3 -0.01 0.02 0.15 -0.04 2.79 2.91 4aykA9 ASN 71 HD21 0.04 0.03 -0.00 -0.04 7.03 7.06 4aykA9 ASN 71 HD22 0.02 0.02 -0.04 -0.04 7.74 7.71 4aykA9 SER 72 H -0.08 -0.04 -0.52 -0.55 8.46 7.28 4aykA9 SER 72 HA -0.13 0.22 0.72 -0.75 4.49 4.54 4aykA9 SER 72 HB2 -0.26 -0.05 0.04 -0.04 3.95 3.64 4aykA9 SER 72 HB3 -0.32 0.03 0.03 -0.04 3.93 3.63 4aykA9 PRO 73 HA 0.04 0.01 0.29 -0.51 4.44 4.27 4aykA9 PRO 73 HB2 0.03 0.10 -0.13 -0.04 2.28 2.24 4aykA9 PRO 73 HB3 0.03 -0.10 0.02 -0.04 2.02 1.93 4aykA9 PRO 73 HG2 -0.02 0.05 -0.03 -0.04 2.03 1.99 4aykA9 PRO 73 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 4aykA9 PRO 73 HD2 -0.08 0.17 -0.04 -0.04 3.68 3.69 4aykA9 PRO 73 HD3 -0.07 0.09 -0.49 -0.04 3.65 3.13 4aykA9 PHE 74 H 0.37 0.11 -0.03 -0.55 8.34 8.24 4aykA9 PHE 74 HA 0.00 0.12 0.45 -0.75 4.62 4.43 4aykA9 PHE 74 HB2 0.05 -0.17 0.09 -0.04 3.15 3.08 4aykA9 PHE 74 HB3 0.02 0.17 -0.01 -0.04 3.06 3.20 4aykA9 PHE 74 HD2 0.08 0.16 -0.04 -0.04 7.28 7.43 4aykA9 PHE 74 HE2 0.01 -0.02 -0.34 -0.04 7.38 6.98 4aykA9 PHE 74 HZ 0.18 -0.05 -0.28 -0.04 7.32 7.12 4aykA9 ASP 75 H 0.11 0.25 0.09 -0.55 8.40 8.29 4aykA9 ASP 75 HA 0.06 0.10 0.79 -0.75 4.63 4.83 4aykA9 ASP 75 HB2 0.01 0.04 0.00 -0.04 2.71 2.72 4aykA9 ASP 75 HB3 0.03 0.01 0.15 -0.04 2.70 2.85 4aykA9 GLY 76 H 0.08 0.14 -0.18 -0.55 8.43 7.93 4aykA9 GLY 76 HA2 0.02 -0.01 0.30 -0.51 4.01 3.82 4aykA9 GLY 76 HA3 0.02 0.09 0.52 -0.51 4.01 4.13 4aykA9 PRO 77 HA -0.05 0.04 0.29 -0.51 4.44 4.21 4aykA9 PRO 77 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 4aykA9 PRO 77 HB3 -0.05 0.02 0.06 -0.04 2.02 2.00 4aykA9 PRO 77 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 4aykA9 PRO 77 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 4aykA9 PRO 77 HD2 0.00 0.13 0.21 -0.04 3.68 3.98 4aykA9 PRO 77 HD3 -0.00 0.08 0.20 -0.04 3.65 3.88 4aykA9 GLY 78 H 0.02 0.05 -0.57 -0.55 8.43 7.39 4aykA9 GLY 78 HA2 0.02 0.13 0.66 -0.51 4.01 4.31 4aykA9 GLY 78 HA3 0.02 -0.04 0.24 -0.51 4.01 3.73 4aykA9 GLY 79 H 0.03 0.07 0.12 -0.55 8.43 8.10 4aykA9 GLY 79 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 4aykA9 GLY 79 HA3 0.04 0.12 0.73 -0.51 4.01 4.38 4aykA9 ASN 80 H 0.00 0.09 0.12 -0.55 8.53 8.20 4aykA9 ASN 80 HA 0.06 0.05 0.51 -0.75 4.76 4.63 4aykA9 ASN 80 HB2 -0.12 0.00 0.06 -0.04 2.88 2.77 4aykA9 ASN 80 HB3 0.02 0.10 0.04 -0.04 2.79 2.92 4aykA9 ASN 80 HD21 -0.20 0.03 -0.01 -0.04 7.03 6.80 4aykA9 ASN 80 HD22 -0.10 0.01 0.01 -0.04 7.74 7.61 4aykA9 LEU 81 H 0.13 0.14 0.20 -0.55 8.37 8.29 4aykA9 LEU 81 HA 0.15 0.17 0.61 -0.75 4.35 4.52 4aykA9 LEU 81 HB2 0.20 -0.00 0.05 -0.04 1.64 1.85 4aykA9 LEU 81 HB3 0.17 -0.04 0.10 -0.04 1.64 1.83 4aykA9 LEU 81 HG 0.06 0.00 0.06 -0.04 1.64 1.73 4aykA9 LEU 81 HD13 -0.26 -0.01 0.00 -0.04 0.93 0.62 4aykA9 LEU 81 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.64 4aykA9 ALA 82 H 0.19 0.15 0.03 -0.55 8.40 8.22 4aykA9 ALA 82 HA 0.36 0.06 0.36 -0.75 4.34 4.37 4aykA9 ALA 82 HB3 -0.12 0.03 0.04 -0.04 1.41 1.31 4aykA9 HIS 83 H 0.06 0.46 0.14 -0.55 8.41 8.52 4aykA9 HIS 83 HA -0.16 0.04 0.59 -0.75 4.63 4.35 4aykA9 HIS 83 HB2 -0.28 0.08 0.02 -0.04 3.26 3.05 4aykA9 HIS 83 HB3 -0.14 0.07 -0.18 -0.04 3.20 2.90 4aykA9 HIS 83 HD2 0.26 -0.10 -0.12 -0.04 6.97 6.96 4aykA9 HIS 83 HE1 0.22 -0.04 -0.08 -0.04 7.75 7.80 4aykA9 ALA 84 H -0.17 0.11 0.12 -0.55 8.40 7.91 4aykA9 ALA 84 HA -0.23 0.05 0.75 -0.75 4.34 4.16 4aykA9 ALA 84 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 4aykA9 PHE 85 H 0.08 0.48 0.23 -0.55 8.34 8.58 4aykA9 PHE 85 HA -0.07 0.08 0.81 -0.75 4.62 4.69 4aykA9 PHE 85 HB2 -0.07 0.11 0.18 -0.04 3.15 3.33 4aykA9 PHE 85 HB3 -0.05 -0.01 0.02 -0.04 3.06 2.98 4aykA9 PHE 85 HD2 -0.20 0.08 -0.11 -0.04 7.28 7.02 4aykA9 PHE 85 HE2 -0.87 -0.08 -0.08 -0.04 7.38 6.30 4aykA9 PHE 85 HZ -0.02 -0.06 -0.07 -0.04 7.32 7.12 4aykA9 GLN 86 H 0.10 0.04 0.11 -0.55 8.47 8.17 4aykA9 GLN 86 HA 0.04 0.16 0.38 -0.75 4.36 4.19 4aykA9 GLN 86 HB2 0.03 -0.09 0.07 -0.04 2.15 2.12 4aykA9 GLN 86 HB3 -0.02 0.13 0.06 -0.04 2.02 2.15 4aykA9 GLN 86 HG2 -0.01 0.08 0.04 -0.04 2.40 2.48 4aykA9 GLN 86 HG3 0.01 -0.09 0.09 -0.04 2.39 2.35 4aykA9 GLN 86 HE21 -0.01 0.04 0.02 -0.04 6.97 6.97 4aykA9 GLN 86 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.62 4aykA9 PRO 87 HA 0.15 0.01 0.35 -0.51 4.44 4.43 4aykA9 PRO 87 HB2 -0.76 -0.06 -0.11 -0.04 2.28 1.31 4aykA9 PRO 87 HB3 -0.37 0.03 0.06 -0.04 2.02 1.70 4aykA9 PRO 87 HG2 -0.23 0.18 -0.04 -0.04 2.03 1.90 4aykA9 PRO 87 HG3 0.01 0.29 0.13 -0.04 2.03 2.41 4aykA9 PRO 87 HD2 -0.04 0.03 0.23 -0.04 3.68 3.86 4aykA9 PRO 87 HD3 0.05 0.20 0.28 -0.04 3.65 4.14 4aykA9 GLY 88 H 0.06 0.31 -0.07 -0.55 8.43 8.17 4aykA9 GLY 88 HA2 -0.14 0.01 0.33 -0.51 4.01 3.70 4aykA9 GLY 88 HA3 -0.06 0.04 0.36 -0.51 4.01 3.84 4aykA9 PRO 89 HA 0.06 0.13 0.41 -0.51 4.44 4.53 4aykA9 PRO 89 HB2 0.01 -0.03 0.09 -0.04 2.28 2.30 4aykA9 PRO 89 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 4aykA9 PRO 89 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 4aykA9 PRO 89 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 4aykA9 PRO 89 HD2 -0.03 0.14 0.19 -0.04 3.68 3.94 4aykA9 PRO 89 HD3 -0.05 0.15 0.18 -0.04 3.65 3.89 4aykA9 GLY 90 H 0.02 0.07 0.16 -0.55 8.43 8.13 4aykA9 GLY 90 HA2 -0.01 0.00 0.36 -0.51 4.01 3.86 4aykA9 GLY 90 HA3 -0.02 -0.02 0.44 -0.51 4.01 3.90 4aykA9 ILE 91 H -0.09 0.09 0.21 -0.55 8.25 7.90 4aykA9 ILE 91 HA -0.14 0.08 0.50 -0.75 4.18 3.87 4aykA9 ILE 91 HB -0.23 -0.04 0.10 -0.04 1.89 1.68 4aykA9 ILE 91 HG12 -1.50 0.00 0.04 -0.04 1.49 -0.01 4aykA9 ILE 91 HG13 -0.37 -0.01 0.08 -0.04 1.21 0.87 4aykA9 ILE 91 HG23 -0.42 -0.01 -0.05 -0.04 0.93 0.40 4aykA9 ILE 91 HD13 -0.51 -0.01 -0.02 -0.04 0.88 0.31 4aykA9 GLY 92 H -0.05 0.41 -0.42 -0.55 8.43 7.82 4aykA9 GLY 92 HA2 0.05 -0.05 0.36 -0.51 4.01 3.86 4aykA9 GLY 92 HA3 0.03 -0.00 0.19 -0.51 4.01 3.71 4aykA9 GLY 93 H 0.18 0.30 -0.06 -0.55 8.43 8.30 4aykA9 GLY 93 HA2 0.31 0.03 0.36 -0.51 4.01 4.20 4aykA9 GLY 93 HA3 0.37 0.17 0.74 -0.51 4.01 4.78 4aykA9 ASP 94 H 0.07 0.43 -0.51 -0.55 8.40 7.85 4aykA9 ASP 94 HA 0.11 0.03 0.59 -0.75 4.63 4.61 4aykA9 ASP 94 HB2 -0.18 0.12 0.13 -0.04 2.71 2.74 4aykA9 ASP 94 HB3 0.07 -0.10 0.06 -0.04 2.70 2.69 4aykA9 ALA 95 H 0.15 0.49 0.34 -0.55 8.40 8.84 4aykA9 ALA 95 HA -0.00 0.10 0.91 -0.75 4.34 4.59 4aykA9 ALA 95 HB3 0.09 -0.00 -0.03 -0.04 1.41 1.43 4aykA9 HIS 96 H -0.18 0.40 0.14 -0.55 8.41 8.23 4aykA9 HIS 96 HA 0.06 0.22 0.87 -0.75 4.63 5.02 4aykA9 HIS 96 HB2 -0.29 0.09 0.13 -0.04 3.26 3.15 4aykA9 HIS 96 HB3 0.22 -0.04 -0.09 -0.04 3.20 3.24 4aykA9 HIS 96 HD2 0.13 0.04 -0.39 -0.04 6.97 6.70 4aykA9 HIS 96 HE1 0.49 0.03 -0.08 -0.04 7.75 8.15 4aykA9 PHE 97 H 0.12 0.39 0.35 -0.55 8.34 8.65 4aykA9 PHE 97 HA 0.06 0.13 0.94 -0.75 4.62 5.00 4aykA9 PHE 97 HB2 -0.86 0.01 0.13 -0.04 3.15 2.38 4aykA9 PHE 97 HB3 -0.05 0.04 -0.05 -0.04 3.06 2.96 4aykA9 PHE 97 HD2 -0.42 0.08 -0.11 -0.04 7.28 6.79 4aykA9 PHE 97 HE2 -0.20 0.00 -0.15 -0.04 7.38 7.00 4aykA9 PHE 97 HZ -0.14 0.01 -0.10 -0.04 7.32 7.05 4aykA9 ASP 98 H 0.26 0.46 0.31 -0.55 8.40 8.87 4aykA9 ASP 98 HA -0.38 0.05 0.55 -0.75 4.63 4.10 4aykA9 ASP 98 HB2 -0.31 0.10 0.04 -0.04 2.71 2.50 4aykA9 ASP 98 HB3 0.07 0.02 0.27 -0.04 2.70 3.02 4aykA9 GLU 99 H -0.04 0.50 0.41 -0.55 8.60 8.92 4aykA9 GLU 99 HA 0.35 0.16 0.76 -0.75 4.29 4.82 4aykA9 GLU 99 HB2 0.25 -0.01 0.05 -0.04 2.09 2.34 4aykA9 GLU 99 HB3 0.05 0.02 -0.05 -0.04 1.99 1.97 4aykA9 GLU 99 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 4aykA9 GLU 99 HG3 0.07 -0.03 0.12 -0.04 2.34 2.46 4aykA9 ASP 100 H -0.13 0.06 -0.05 -0.55 8.40 7.73 4aykA9 ASP 100 HA -0.09 0.08 0.44 -0.75 4.63 4.32 4aykA9 ASP 100 HB2 -0.15 0.06 -0.01 -0.04 2.71 2.56 4aykA9 ASP 100 HB3 -0.09 0.00 0.01 -0.04 2.70 2.58 4aykA9 GLU 101 H -0.29 0.06 -0.52 -0.55 8.60 7.30 4aykA9 GLU 101 HA -0.38 0.14 0.74 -0.75 4.29 4.03 4aykA9 GLU 101 HB2 -0.98 0.04 -0.07 -0.04 2.09 1.05 4aykA9 GLU 101 HB3 -1.28 -0.01 -0.01 -0.04 1.99 0.65 4aykA9 GLU 101 HG2 -0.25 0.01 -0.04 -0.04 2.34 2.01 4aykA9 GLU 101 HG3 -0.27 -0.12 -0.22 -0.04 2.34 1.68 4aykA9 ARG 102 H -0.60 0.11 0.09 -0.55 8.46 7.51 4aykA9 ARG 102 HA -0.28 0.12 0.67 -0.75 4.34 4.10 4aykA9 ARG 102 HB2 -0.15 0.03 0.06 -0.04 1.90 1.80 4aykA9 ARG 102 HB3 -0.13 -0.06 0.13 -0.04 1.80 1.69 4aykA9 ARG 102 HG2 -0.03 0.10 -0.25 -0.04 1.67 1.45 4aykA9 ARG 102 HG3 -0.06 0.02 0.04 -0.04 1.67 1.63 4aykA9 ARG 102 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.19 4aykA9 ARG 102 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 4aykA9 TRP 103 H -0.04 0.16 0.14 -0.55 7.97 7.69 4aykA9 TRP 103 HA -0.01 0.06 0.57 -0.75 4.62 4.49 4aykA9 TRP 103 HB2 -0.03 -0.01 0.05 -0.04 3.23 3.19 4aykA9 TRP 103 HB3 0.05 -0.05 -0.01 -0.04 3.23 3.18 4aykA9 TRP 103 HD1 -0.07 -0.04 0.05 -0.04 7.22 7.12 4aykA9 TRP 103 HE1 0.12 0.30 0.06 -0.04 10.20 10.64 4aykA9 TRP 103 HE3 0.17 -0.16 -0.09 -0.04 7.59 7.46 4aykA9 TRP 103 HZ2 0.13 0.11 0.07 -0.04 7.44 7.70 4aykA9 TRP 103 HZ3 0.28 -0.05 -0.19 -0.04 7.13 7.13 4aykA9 TRP 103 HH2 0.15 0.02 -0.04 -0.04 7.19 7.28 4aykA9 THR 104 H 0.45 0.09 0.06 -0.55 8.28 8.34 4aykA9 THR 104 HA 0.13 0.22 0.82 -0.75 4.39 4.81 4aykA9 THR 104 HB 0.06 -0.10 0.09 -0.04 4.32 4.33 4aykA9 THR 104 HG23 0.14 0.04 -0.18 -0.04 1.22 1.17 4aykA9 ASN 105 H 0.07 0.19 0.09 -0.55 8.53 8.34 4aykA9 ASN 105 HA 0.11 0.14 0.79 -0.75 4.76 5.05 4aykA9 ASN 105 HB2 0.05 0.01 0.10 -0.04 2.88 3.00 4aykA9 ASN 105 HB3 0.06 0.03 0.21 -0.04 2.79 3.06 4aykA9 ASN 105 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 4aykA9 ASN 105 HD22 0.04 -0.02 -0.11 -0.04 7.74 7.60 4aykA9 ASN 106 H 0.07 0.13 -0.24 -0.55 8.53 7.94 4aykA9 ASN 106 HA 0.12 0.22 0.66 -0.75 4.76 5.00 4aykA9 ASN 106 HB2 -0.20 -0.10 0.17 -0.04 2.88 2.71 4aykA9 ASN 106 HB3 -0.01 0.13 -0.08 -0.04 2.79 2.79 4aykA9 ASN 106 HD21 -0.14 0.02 -0.03 -0.04 7.03 6.83 4aykA9 ASN 106 HD22 -0.15 0.07 -0.04 -0.04 7.74 7.58 4aykA9 PHE 107 H 0.06 0.15 0.10 -0.55 8.34 8.09 4aykA9 PHE 107 HA 0.08 0.20 0.54 -0.75 4.62 4.68 4aykA9 PHE 107 HB2 0.05 0.07 0.21 -0.04 3.15 3.44 4aykA9 PHE 107 HB3 0.05 -0.02 0.12 -0.04 3.06 3.16 4aykA9 PHE 107 HD2 0.04 0.01 0.06 -0.04 7.28 7.35 4aykA9 PHE 107 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 4aykA9 PHE 107 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 4aykA9 ARG 108 H -0.13 0.00 -0.99 -0.55 8.46 6.79 4aykA9 ARG 108 HA -0.17 0.09 0.42 -0.75 4.34 3.94 4aykA9 ARG 108 HB2 -0.02 0.00 0.01 -0.04 1.90 1.85 4aykA9 ARG 108 HB3 -0.04 -0.11 0.14 -0.04 1.80 1.74 4aykA9 ARG 108 HG2 -0.44 -0.07 -0.10 -0.04 1.67 1.01 4aykA9 ARG 108 HG3 -0.14 -0.02 -0.01 -0.04 1.67 1.46 4aykA9 ARG 108 HD2 -0.15 0.04 0.03 -0.04 3.22 3.09 4aykA9 ARG 108 HD3 -0.20 0.02 -0.02 -0.04 3.22 2.97 4aykA9 GLU 109 H -0.04 0.04 0.11 -0.55 8.60 8.17 4aykA9 GLU 109 HA -0.01 0.06 0.35 -0.75 4.29 3.94 4aykA9 GLU 109 HB2 -0.24 -0.09 0.15 -0.04 2.09 1.87 4aykA9 GLU 109 HB3 -0.36 0.03 0.02 -0.04 1.99 1.64 4aykA9 GLU 109 HG2 -0.12 0.02 0.06 -0.04 2.34 2.26 4aykA9 GLU 109 HG3 -0.08 0.04 0.08 -0.04 2.34 2.33 4aykA9 TYR 110 H 0.05 -0.03 -0.10 -0.55 8.29 7.66 4aykA9 TYR 110 HA 0.28 0.14 0.57 -0.75 4.56 4.80 4aykA9 TYR 110 HB2 0.07 -0.07 0.12 -0.04 3.06 3.14 4aykA9 TYR 110 HB3 0.15 -0.09 0.03 -0.04 2.98 3.03 4aykA9 TYR 110 HD2 -0.24 -0.03 0.02 -0.04 7.15 6.86 4aykA9 TYR 110 HE2 -0.30 0.01 -0.00 -0.04 6.85 6.51 4aykA9 ASN 111 H 0.70 0.18 0.03 -0.55 8.53 8.89 4aykA9 ASN 111 HA 0.32 0.20 0.80 -0.75 4.76 5.32 4aykA9 ASN 111 HB2 0.28 0.04 0.13 -0.04 2.88 3.29 4aykA9 ASN 111 HB3 0.19 -0.20 0.09 -0.04 2.79 2.83 4aykA9 ASN 111 HD21 0.15 -0.05 -0.10 -0.04 7.03 6.99 4aykA9 ASN 111 HD22 0.14 0.17 -0.14 -0.04 7.74 7.87 4aykA9 LEU 112 H 0.38 0.33 0.11 -0.55 8.37 8.65 4aykA9 LEU 112 HA -0.34 0.10 0.41 -0.75 4.35 3.77 4aykA9 LEU 112 HB2 -0.12 -0.00 0.10 -0.04 1.64 1.57 4aykA9 LEU 112 HB3 0.02 0.02 0.12 -0.04 1.64 1.75 4aykA9 LEU 112 HG -0.22 0.00 -0.26 -0.04 1.64 1.12 4aykA9 LEU 112 HD13 -1.07 0.01 0.00 -0.04 0.93 -0.18 4aykA9 LEU 112 HD23 -0.22 0.01 -0.05 -0.04 0.89 0.58 4aykA9 HIS 113 H 0.19 0.15 -0.08 -0.55 8.41 8.13 4aykA9 HIS 113 HA -0.03 0.10 0.36 -0.75 4.63 4.31 4aykA9 HIS 113 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 4aykA9 HIS 113 HB3 0.05 -0.01 0.04 -0.04 3.20 3.24 4aykA9 HIS 113 HD2 -0.06 -0.07 0.08 -0.04 6.97 6.87 4aykA9 HIS 113 HE1 -0.08 0.05 -0.11 -0.04 7.75 7.56 4aykA9 ARG 114 H 0.12 0.07 -0.31 -0.55 8.46 7.78 4aykA9 ARG 114 HA -0.13 0.04 0.34 -0.75 4.34 3.83 4aykA9 ARG 114 HB2 0.03 -0.01 0.04 -0.04 1.90 1.91 4aykA9 ARG 114 HB3 0.15 0.10 0.08 -0.04 1.80 2.08 4aykA9 ARG 114 HG2 0.09 -0.00 -0.16 -0.04 1.67 1.55 4aykA9 ARG 114 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.56 4aykA9 ARG 114 HD2 -0.03 0.04 -0.05 -0.04 3.22 3.13 4aykA9 ARG 114 HD3 -0.00 0.06 -0.07 -0.04 3.22 3.16 4aykA9 VAL 115 H 0.19 0.42 -0.28 -0.55 8.24 8.02 4aykA9 VAL 115 HA 0.21 0.07 0.47 -0.75 4.13 4.12 4aykA9 VAL 115 HB 0.12 0.07 0.17 -0.04 2.12 2.44 4aykA9 VAL 115 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 4aykA9 VAL 115 HG23 0.51 0.01 0.02 -0.04 0.95 1.44 4aykA9 ALA 116 H 0.15 0.64 -0.09 -0.55 8.40 8.55 4aykA9 ALA 116 HA 0.28 -0.01 0.34 -0.75 4.34 4.19 4aykA9 ALA 116 HB3 0.07 0.02 0.05 -0.04 1.41 1.50 4aykA9 ALA 117 H 0.09 0.54 -0.28 -0.55 8.40 8.20 4aykA9 ALA 117 HA 0.23 0.02 0.35 -0.75 4.34 4.19 4aykA9 ALA 117 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 4aykA9 HIS 118 H 0.19 0.39 -0.28 -0.55 8.41 8.16 4aykA9 HIS 118 HA 0.01 -0.01 0.37 -0.75 4.63 4.24 4aykA9 HIS 118 HB2 0.08 0.10 0.12 -0.04 3.26 3.52 4aykA9 HIS 118 HB3 0.09 0.02 0.16 -0.04 3.20 3.43 4aykA9 HIS 118 HD2 -0.36 -0.07 -0.16 -0.04 6.97 6.33 4aykA9 HIS 118 HE1 0.29 0.35 -0.04 -0.04 7.75 8.29 4aykA9 GLU 119 H 0.12 0.83 0.00 -0.55 8.60 9.01 4aykA9 GLU 119 HA 0.12 -0.03 0.32 -0.75 4.29 3.95 4aykA9 GLU 119 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 4aykA9 GLU 119 HB3 -0.12 -0.03 -0.06 -0.04 1.99 1.73 4aykA9 GLU 119 HG2 -0.18 -0.08 -0.09 -0.04 2.34 1.95 4aykA9 GLU 119 HG3 -0.12 0.12 -0.02 -0.04 2.34 2.28 4aykA9 LEU 120 H 0.03 0.58 -0.31 -0.55 8.37 8.12 4aykA9 LEU 120 HA -0.07 0.02 0.36 -0.75 4.35 3.91 4aykA9 LEU 120 HB2 -0.04 0.10 0.07 -0.04 1.64 1.74 4aykA9 LEU 120 HB3 -0.32 -0.03 -0.06 -0.04 1.64 1.19 4aykA9 LEU 120 HG -0.09 0.09 0.04 -0.04 1.64 1.63 4aykA9 LEU 120 HD13 -0.50 -0.03 -0.17 -0.04 0.93 0.18 4aykA9 LEU 120 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.53 4aykA9 GLY 121 H -0.07 0.44 -0.34 -0.55 8.43 7.91 4aykA9 GLY 121 HA2 -0.48 -0.00 0.36 -0.51 4.01 3.39 4aykA9 GLY 121 HA3 -0.26 0.03 0.31 -0.51 4.01 3.58 4aykA9 HIS 122 H -0.18 0.43 -0.23 -0.55 8.41 7.88 4aykA9 HIS 122 HA -0.06 0.15 0.43 -0.75 4.63 4.40 4aykA9 HIS 122 HB2 -0.02 0.10 0.13 -0.04 3.26 3.43 4aykA9 HIS 122 HB3 -0.04 -0.03 -0.03 -0.04 3.20 3.06 4aykA9 HIS 122 HD2 0.03 -0.08 -0.11 -0.04 6.97 6.76 4aykA9 HIS 122 HE1 -1.15 -0.07 -0.10 -0.04 7.75 6.39 4aykA9 SER 123 H 0.04 0.39 -0.23 -0.55 8.46 8.11 4aykA9 SER 123 HA 0.13 0.10 0.46 -0.75 4.49 4.43 4aykA9 SER 123 HB2 0.20 -0.01 0.12 -0.04 3.95 4.22 4aykA9 SER 123 HB3 0.09 -0.04 0.10 -0.04 3.93 4.04 4aykA9 LEU 124 H -0.05 0.36 -0.47 -0.55 8.37 7.66 4aykA9 LEU 124 HA 0.17 0.05 0.59 -0.75 4.35 4.40 4aykA9 LEU 124 HB2 -0.26 0.07 0.14 -0.04 1.64 1.55 4aykA9 LEU 124 HB3 -0.10 -0.06 0.11 -0.04 1.64 1.56 4aykA9 LEU 124 HG -0.20 0.13 -0.07 -0.04 1.64 1.47 4aykA9 LEU 124 HD13 -0.88 -0.04 -0.11 -0.04 0.93 -0.14 4aykA9 LEU 124 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 4aykA9 GLY 125 H 0.03 0.33 -0.61 -0.55 8.43 7.63 4aykA9 GLY 125 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 4aykA9 GLY 125 HA3 -0.00 0.10 0.58 -0.51 4.01 4.18 4aykA9 LEU 126 H -0.07 0.51 -0.03 -0.55 8.37 8.24 4aykA9 LEU 126 HA -0.04 0.04 0.58 -0.75 4.35 4.17 4aykA9 LEU 126 HB2 -0.19 -0.06 -0.06 -0.04 1.64 1.29 4aykA9 LEU 126 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.43 4aykA9 LEU 126 HG -0.16 0.10 -0.11 -0.04 1.64 1.42 4aykA9 LEU 126 HD13 -0.30 -0.05 0.02 -0.04 0.93 0.56 4aykA9 LEU 126 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.65 4aykA9 SER 127 H -0.02 0.09 0.14 -0.55 8.46 8.12 4aykA9 SER 127 HA -0.00 0.11 0.56 -0.75 4.49 4.40 4aykA9 SER 127 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 4aykA9 SER 127 HB3 0.05 -0.02 0.10 -0.04 3.93 4.01 4aykA9 HIS 128 H 0.10 0.06 0.12 -0.55 8.41 8.14 4aykA9 HIS 128 HA 0.05 0.09 0.39 -0.75 4.63 4.40 4aykA9 HIS 128 HB2 0.04 -0.07 0.06 -0.04 3.26 3.25 4aykA9 HIS 128 HB3 0.02 0.09 0.03 -0.04 3.20 3.31 4aykA9 HIS 128 HD2 0.28 0.12 -0.27 -0.04 6.97 7.05 4aykA9 HIS 128 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.62 4aykA9 SER 129 H 0.08 0.43 0.23 -0.55 8.46 8.66 4aykA9 SER 129 HA 0.02 0.18 0.81 -0.75 4.49 4.74 4aykA9 SER 129 HB2 0.00 0.15 -0.10 -0.04 3.95 3.96 4aykA9 SER 129 HB3 -0.01 0.01 0.01 -0.04 3.93 3.91 4aykA9 THR 130 H -0.02 0.13 0.12 -0.55 8.28 7.97 4aykA9 THR 130 HA -0.12 0.26 0.76 -0.75 4.39 4.54 4aykA9 THR 130 HB -0.04 -0.00 0.15 -0.04 4.32 4.39 4aykA9 THR 130 HG23 -0.04 0.03 -0.08 -0.04 1.22 1.08 4aykA9 ASP 131 H -0.02 0.04 -0.19 -0.55 8.40 7.68 4aykA9 ASP 131 HA 0.00 0.11 0.62 -0.75 4.63 4.61 4aykA9 ASP 131 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 4aykA9 ASP 131 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 4aykA9 ILE 132 H 0.03 0.19 0.20 -0.55 8.25 8.12 4aykA9 ILE 132 HA 0.22 0.17 0.32 -0.75 4.18 4.13 4aykA9 ILE 132 HB 0.08 0.04 0.13 -0.04 1.89 2.10 4aykA9 ILE 132 HG12 0.02 -0.00 -0.08 -0.04 1.49 1.38 4aykA9 ILE 132 HG13 0.15 0.06 0.05 -0.04 1.21 1.42 4aykA9 ILE 132 HG23 0.02 -0.04 -0.05 -0.04 0.93 0.82 4aykA9 ILE 132 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.83 4aykA9 GLY 133 H 0.02 -0.03 -0.34 -0.55 8.43 7.54 4aykA9 GLY 133 HA2 -0.00 0.15 0.48 -0.51 4.01 4.12 4aykA9 GLY 133 HA3 -0.00 -0.07 0.25 -0.51 4.01 3.68 4aykA9 ALA 134 H 0.03 0.37 -0.57 -0.55 8.40 7.69 4aykA9 ALA 134 HA -0.01 -0.05 0.63 -0.75 4.34 4.16 4aykA9 ALA 134 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 4aykA9 LEU 135 H -0.03 0.08 0.19 -0.55 8.37 8.06 4aykA9 LEU 135 HA -0.01 0.15 0.39 -0.75 4.35 4.13 4aykA9 LEU 135 HB2 -0.05 -0.06 0.06 -0.04 1.64 1.55 4aykA9 LEU 135 HB3 -0.03 0.04 0.04 -0.04 1.64 1.65 4aykA9 LEU 135 HG -0.07 0.05 0.16 -0.04 1.64 1.74 4aykA9 LEU 135 HD13 -0.14 -0.05 -0.05 -0.04 0.93 0.65 4aykA9 LEU 135 HD23 -0.06 0.01 0.03 -0.04 0.89 0.83 4aykA9 MET 136 H -0.10 -0.08 -0.42 -0.55 8.47 7.32 4aykA9 MET 136 HA -1.01 0.13 0.40 -0.75 4.52 3.29 4aykA9 MET 136 HB2 -0.09 -0.12 0.10 -0.04 2.15 2.00 4aykA9 MET 136 HB3 -0.22 0.06 0.04 -0.04 2.03 1.87 4aykA9 MET 136 HG2 -0.13 -0.19 -0.01 -0.04 2.63 2.25 4aykA9 MET 136 HG3 -0.16 0.10 -0.07 -0.04 2.56 2.39 4aykA9 MET 136 HE3 -0.70 0.02 -0.18 -0.04 2.10 1.20 4aykA9 TYR 137 H 0.17 0.70 -0.22 -0.55 8.29 8.40 4aykA9 TYR 137 HA 0.05 0.09 0.41 -0.75 4.56 4.37 4aykA9 TYR 137 HB2 0.01 0.09 0.11 -0.04 3.06 3.23 4aykA9 TYR 137 HB3 0.08 0.17 0.18 -0.04 2.98 3.37 4aykA9 TYR 137 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 4aykA9 TYR 137 HE2 -0.02 -0.07 -0.08 -0.04 6.85 6.64 4aykA9 PRO 138 HA -0.12 0.05 0.33 -0.51 4.44 4.19 4aykA9 PRO 138 HB2 -0.12 -0.02 0.07 -0.04 2.28 2.17 4aykA9 PRO 138 HB3 -0.18 0.00 0.12 -0.04 2.02 1.92 4aykA9 PRO 138 HG2 -0.40 -0.02 0.02 -0.04 2.03 1.59 4aykA9 PRO 138 HG3 -0.26 0.03 0.07 -0.04 2.03 1.83 4aykA9 PRO 138 HD2 -1.64 0.04 0.18 -0.04 3.68 2.22 4aykA9 PRO 138 HD3 -0.36 0.37 0.30 -0.04 3.65 3.92 4aykA9 SER 139 H 0.43 0.15 -1.05 -0.55 8.46 7.44 4aykA9 SER 139 HA 0.17 0.07 0.50 -0.75 4.49 4.47 4aykA9 SER 139 HB2 0.16 -0.05 0.09 -0.04 3.95 4.12 4aykA9 SER 139 HB3 0.14 0.08 -0.28 -0.04 3.93 3.83 4aykA9 TYR 140 H 0.25 0.10 0.13 -0.55 8.29 8.23 4aykA9 TYR 140 HA 0.11 0.15 0.69 -0.75 4.56 4.75 4aykA9 TYR 140 HB2 0.11 -0.02 0.09 -0.04 3.06 3.20 4aykA9 TYR 140 HB3 0.08 -0.02 0.15 -0.04 2.98 3.15 4aykA9 TYR 140 HD2 0.11 -0.03 -0.17 -0.04 7.15 7.02 4aykA9 TYR 140 HE2 0.12 -0.08 -0.09 -0.04 6.85 6.76 4aykA9 THR 141 H -0.67 0.30 0.21 -0.55 8.28 7.57 4aykA9 THR 141 HA -0.20 0.07 0.75 -0.75 4.39 4.25 4aykA9 THR 141 HB -0.56 -0.13 0.08 -0.04 4.32 3.67 4aykA9 THR 141 HG23 -0.43 0.06 -0.40 -0.04 1.22 0.42 4aykA9 PHE 142 H -0.08 0.10 0.14 -0.55 8.34 7.94 4aykA9 PHE 142 HA -0.16 0.19 0.44 -0.75 4.62 4.33 4aykA9 PHE 142 HB2 -0.03 0.05 0.06 -0.04 3.15 3.19 4aykA9 PHE 142 HB3 -0.03 -0.03 0.12 -0.04 3.06 3.08 4aykA9 PHE 142 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.12 4aykA9 PHE 142 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 4aykA9 PHE 142 HZ -0.03 0.00 -0.00 -0.04 7.32 7.25 4aykA9 SER 143 H -1.36 -0.08 -0.23 -0.55 8.46 6.25 4aykA9 SER 143 HA -0.21 0.04 0.49 -0.75 4.49 4.06 4aykA9 SER 143 HB2 -0.67 -0.01 0.04 -0.04 3.95 3.27 4aykA9 SER 143 HB3 -0.31 -0.00 -0.02 -0.04 3.93 3.56 4aykA9 GLY 144 H -0.11 0.02 0.03 -0.55 8.43 7.82 4aykA9 GLY 144 HA2 -0.10 -0.06 0.34 -0.51 4.01 3.68 4aykA9 GLY 144 HA3 -0.13 0.24 0.70 -0.51 4.01 4.32 4aykA9 ASP 145 H -0.05 0.09 0.13 -0.55 8.40 8.02 4aykA9 ASP 145 HA -0.02 0.13 0.62 -0.75 4.63 4.60 4aykA9 ASP 145 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 4aykA9 ASP 145 HB3 -0.04 0.01 0.01 -0.04 2.70 2.64 4aykA9 VAL 146 H -0.03 0.11 0.08 -0.55 8.24 7.85 4aykA9 VAL 146 HA -0.13 0.14 0.56 -0.75 4.13 3.94 4aykA9 VAL 146 HB -0.05 -0.02 0.20 -0.04 2.12 2.21 4aykA9 VAL 146 HG13 -0.34 -0.00 -0.08 -0.04 0.97 0.50 4aykA9 VAL 146 HG23 -0.08 -0.00 -0.03 -0.04 0.95 0.80 4aykA9 GLN 147 H -0.11 0.49 0.10 -0.55 8.47 8.40 4aykA9 GLN 147 HA -0.14 0.12 0.66 -0.75 4.36 4.25 4aykA9 GLN 147 HB2 -0.07 -0.03 -0.15 -0.04 2.15 1.85 4aykA9 GLN 147 HB3 -0.08 0.06 -0.05 -0.04 2.02 1.91 4aykA9 GLN 147 HG2 -0.06 0.07 0.01 -0.04 2.40 2.38 4aykA9 GLN 147 HG3 -0.06 -0.11 -0.74 -0.04 2.39 1.44 4aykA9 GLN 147 HE21 -0.03 0.04 -0.03 -0.04 6.97 6.91 4aykA9 GLN 147 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 4aykA9 LEU 148 H -0.19 0.17 0.11 -0.55 8.37 7.91 4aykA9 LEU 148 HA -0.23 0.02 0.62 -0.75 4.35 4.00 4aykA9 LEU 148 HB2 -0.19 0.02 0.10 -0.04 1.64 1.52 4aykA9 LEU 148 HB3 -0.25 0.00 0.01 -0.04 1.64 1.36 4aykA9 LEU 148 HG -0.43 -0.06 0.01 -0.04 1.64 1.13 4aykA9 LEU 148 HD13 -0.53 0.01 -0.14 -0.04 0.93 0.22 4aykA9 LEU 148 HD23 -1.12 -0.01 -0.12 -0.04 0.89 -0.40 4aykA9 ALA 149 H -0.07 0.05 0.24 -0.55 8.40 8.07 4aykA9 ALA 149 HA -0.04 0.24 0.64 -0.75 4.34 4.43 4aykA9 ALA 149 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 4aykA9 GLN 150 H -0.01 0.20 0.15 -0.55 8.47 8.26 4aykA9 GLN 150 HA 0.01 0.16 0.42 -0.75 4.36 4.19 4aykA9 GLN 150 HB2 0.00 0.08 0.14 -0.04 2.15 2.32 4aykA9 GLN 150 HB3 0.01 -0.06 0.12 -0.04 2.02 2.05 4aykA9 GLN 150 HG2 0.02 -0.00 -0.17 -0.04 2.40 2.20 4aykA9 GLN 150 HG3 0.01 0.05 0.05 -0.04 2.39 2.47 4aykA9 GLN 150 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 4aykA9 GLN 150 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 4aykA9 ASP 151 H 0.01 0.04 -0.16 -0.55 8.40 7.75 4aykA9 ASP 151 HA 0.02 0.13 0.37 -0.75 4.63 4.39 4aykA9 ASP 151 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 4aykA9 ASP 151 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 4aykA9 ASP 152 H 0.03 -0.03 -0.39 -0.55 8.40 7.47 4aykA9 ASP 152 HA 0.12 0.14 0.49 -0.75 4.63 4.63 4aykA9 ASP 152 HB2 0.04 -0.05 0.18 -0.04 2.71 2.85 4aykA9 ASP 152 HB3 0.32 0.11 0.03 -0.04 2.70 3.12 4aykA9 ILE 153 H 0.06 0.58 -0.06 -0.55 8.25 8.27 4aykA9 ILE 153 HA 0.16 0.08 0.41 -0.75 4.18 4.08 4aykA9 ILE 153 HB 0.04 -0.05 0.16 -0.04 1.89 1.99 4aykA9 ILE 153 HG12 -0.00 0.05 -0.01 -0.04 1.49 1.49 4aykA9 ILE 153 HG13 -0.01 0.00 -0.09 -0.04 1.21 1.07 4aykA9 ILE 153 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 4aykA9 ILE 153 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 4aykA9 ASP 154 H 0.06 0.69 -0.05 -0.55 8.40 8.55 4aykA9 ASP 154 HA 0.06 0.03 0.37 -0.75 4.63 4.33 4aykA9 ASP 154 HB2 0.04 0.04 0.11 -0.04 2.71 2.85 4aykA9 ASP 154 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.66 4aykA9 GLY 155 H 0.07 0.33 -0.37 -0.55 8.43 7.92 4aykA9 GLY 155 HA2 0.04 0.01 0.40 -0.51 4.01 3.95 4aykA9 GLY 155 HA3 0.05 0.05 0.33 -0.51 4.01 3.93 4aykA9 ILE 156 H 0.13 0.46 -0.03 -0.55 8.25 8.27 4aykA9 ILE 156 HA 0.11 0.08 0.45 -0.75 4.18 4.06 4aykA9 ILE 156 HB 0.09 -0.04 0.12 -0.04 1.89 2.02 4aykA9 ILE 156 HG12 0.17 -0.01 -0.03 -0.04 1.49 1.58 4aykA9 ILE 156 HG13 0.18 -0.00 -0.07 -0.04 1.21 1.28 4aykA9 ILE 156 HG23 0.30 0.05 0.06 -0.04 0.93 1.30 4aykA9 ILE 156 HD13 0.02 -0.00 0.04 -0.04 0.88 0.89 4aykA9 GLN 157 H 0.13 0.51 -0.17 -0.55 8.47 8.39 4aykA9 GLN 157 HA 0.14 0.15 0.55 -0.75 4.36 4.45 4aykA9 GLN 157 HB2 0.08 -0.02 0.11 -0.04 2.15 2.28 4aykA9 GLN 157 HB3 0.08 -0.14 -0.23 -0.04 2.02 1.68 4aykA9 GLN 157 HG2 0.10 0.17 0.24 -0.04 2.40 2.87 4aykA9 GLN 157 HG3 0.13 0.04 0.15 -0.04 2.39 2.67 4aykA9 GLN 157 HE21 0.07 0.39 0.22 -0.04 6.97 7.61 4aykA9 GLN 157 HE22 0.05 -0.12 0.07 -0.04 7.69 7.65 4aykA9 ALA 158 H 0.07 0.64 -0.21 -0.55 8.40 8.35 4aykA9 ALA 158 HA 0.03 -0.07 0.31 -0.75 4.34 3.86 4aykA9 ALA 158 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 4aykA9 ILE 159 H 0.05 0.38 -0.27 -0.55 8.25 7.86 4aykA9 ILE 159 HA -0.09 -0.04 0.40 -0.75 4.18 3.69 4aykA9 ILE 159 HB 0.08 0.08 0.17 -0.04 1.89 2.19 4aykA9 ILE 159 HG12 -0.05 -0.08 0.03 -0.04 1.49 1.35 4aykA9 ILE 159 HG13 0.01 0.15 0.11 -0.04 1.21 1.44 4aykA9 ILE 159 HG23 -0.44 -0.01 -0.06 -0.04 0.93 0.38 4aykA9 ILE 159 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 4aykA9 TYR 160 H 0.20 0.35 -0.11 -0.55 8.29 8.18 4aykA9 TYR 160 HA 0.02 0.10 0.81 -0.75 4.56 4.73 4aykA9 TYR 160 HB2 0.04 0.03 0.21 -0.04 3.06 3.31 4aykA9 TYR 160 HB3 0.03 -0.07 0.01 -0.04 2.98 2.90 4aykA9 TYR 160 HD2 0.02 0.05 0.02 -0.04 7.15 7.21 4aykA9 TYR 160 HE2 0.04 0.02 -0.04 -0.04 6.85 6.84 4aykA9 GLY 161 H 0.19 0.13 0.32 -0.55 8.43 8.53 4aykA9 GLY 161 HA2 0.07 0.02 0.33 -0.51 4.01 3.91 4aykA9 GLY 161 HA3 0.08 0.02 0.55 -0.51 4.01 4.15 4aykA9 ARG 162 H 0.05 0.09 0.16 -0.55 8.46 8.20 4aykA9 ARG 162 HA 0.06 0.17 0.77 -0.75 4.34 4.59 4aykA9 ARG 162 HB2 0.04 -0.04 0.07 -0.04 1.90 1.93 4aykA9 ARG 162 HB3 0.04 0.02 -0.06 -0.04 1.80 1.76 4aykA9 ARG 162 HG2 0.05 0.03 -0.04 -0.04 1.67 1.67 4aykA9 ARG 162 HG3 0.04 0.00 -0.09 -0.04 1.67 1.59 4aykA9 ARG 162 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 4aykA9 ARG 162 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 4aykA9 SER 163 H 0.05 0.24 0.12 -0.55 8.46 8.32 4aykA9 SER 163 HA 0.04 0.07 0.37 -0.75 4.49 4.22 4aykA9 SER 163 HB2 0.04 -0.04 0.13 -0.04 3.95 4.04 4aykA9 SER 163 HB3 0.04 0.00 -0.06 -0.04 3.93 3.87 4aykA9 GLN 164 H 0.03 0.38 0.22 -0.55 8.47 8.56 4aykA9 GLN 164 HA 0.02 0.07 0.66 -0.75 4.36 4.36 4aykA9 GLN 164 HB2 0.02 0.02 0.21 -0.04 2.15 2.37 4aykA9 GLN 164 HB3 0.02 -0.04 0.03 -0.04 2.02 1.98 4aykA9 GLN 164 HG2 0.02 -0.02 -0.08 -0.04 2.40 2.28 4aykA9 GLN 164 HG3 0.03 0.11 -0.16 -0.04 2.39 2.33 4aykA9 GLN 164 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 4aykA9 GLN 164 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 4aykA9 ASN 165 H 0.02 0.32 0.18 -0.55 8.53 8.50 4aykA9 ASN 165 HA 0.02 0.14 0.63 -0.75 4.76 4.79 4aykA9 ASN 165 HB2 0.02 0.01 -0.19 -0.04 2.88 2.68 4aykA9 ASN 165 HB3 0.02 -0.00 -0.11 -0.04 2.79 2.65 4aykA9 ASN 165 HD21 0.03 -0.04 -0.40 -0.04 7.03 6.58 4aykA9 ASN 165 HD22 0.03 -0.00 -0.16 -0.04 7.74 7.57 4aykA9 PRO 166 HA 0.01 0.10 0.46 -0.51 4.44 4.50 4aykA9 PRO 166 HB2 0.01 0.01 0.18 -0.04 2.28 2.44 4aykA9 PRO 166 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 4aykA9 PRO 166 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 4aykA9 PRO 166 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 4aykA9 PRO 166 HD2 0.01 0.12 0.11 -0.04 3.68 3.89 4aykA9 PRO 166 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 4aykA9 VAL 167 H 0.01 0.49 0.09 -0.55 8.24 8.28 4aykA9 VAL 167 HA 0.01 0.04 0.60 -0.75 4.13 4.02 4aykA9 VAL 167 HB 0.01 -0.01 0.09 -0.04 2.12 2.16 4aykA9 VAL 167 HG13 0.01 0.05 -0.03 -0.04 0.97 0.96 4aykA9 VAL 167 HG23 0.02 0.03 -0.10 -0.04 0.95 0.85 4aykA9 GLN 168 H 0.01 0.07 0.16 -0.55 8.47 8.16 4aykA9 GLN 168 HA 0.01 0.05 0.41 -0.75 4.36 4.07 4aykA9 GLN 168 HB2 0.01 -0.02 0.10 -0.04 2.15 2.19 4aykA9 GLN 168 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 4aykA9 GLN 168 HG2 0.01 0.02 0.08 -0.04 2.40 2.46 4aykA9 GLN 168 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 4aykA9 GLN 168 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 4aykA9 GLN 168 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 4aykA9 PRO 169 HA 0.00 0.12 0.16 -0.51 4.44 4.22 4aykA9 PRO 169 HB2 0.00 0.00 0.07 -0.04 2.28 2.31 4aykA9 PRO 169 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 4aykA9 PRO 169 HG2 0.00 0.00 0.06 -0.04 2.03 2.06 4aykA9 PRO 169 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 4aykA9 PRO 169 HD2 0.00 0.05 0.17 -0.04 3.68 3.87 4aykA9 PRO 169 HD3 0.00 0.20 0.18 -0.04 3.65 3.99