============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 2 0.840 21.218 8.134 8.557 -99.200 -91.000 TRP 3 1.040 22.762 4.193 16.044 -99.200 -91.000 TRP6 3 1.020 20.712 3.019 16.192 -99.200 -91.000 TYR 16 0.840 24.045 -5.747 -4.386 -99.200 -91.000 TRP 24 1.040 21.545 -2.196 8.709 -99.200 -91.000 TRP6 24 1.020 19.587 -2.619 7.452 -99.200 -91.000 TRP 39 1.040 9.638 0.190 -8.381 -99.200 -91.000 TRP6 39 1.020 11.675 1.158 -9.092 -99.200 -91.000 TRP 45 1.040 18.001 -7.248 -1.027 -99.200 -91.000 TRP6 45 1.020 19.329 -8.678 0.310 -99.200 -91.000 TYR 50 0.840 16.093 -14.449 -0.049 -99.200 -91.000 TYR 51 0.840 15.339 -6.253 2.395 -99.200 -91.000 HIS 64 0.900 7.356 -3.300 1.626 -99.200 -91.000 PHE 78 1.000 3.668 10.912 9.979 -99.200 -91.000 TRP 84 1.040 7.655 -0.205 13.085 -99.200 -91.000 TRP6 84 1.020 7.399 -2.547 13.298 -99.200 -91.000 HIS 95 0.900 15.564 -0.299 4.028 -99.200 -91.000 TYR 110 0.840 10.877 9.187 16.527 -99.200 -91.000 TYR 137 0.840 6.544 22.453 -3.215 -99.200 -91.000 PHE 142 1.000 4.418 13.553 5.703 -99.200 -91.000 TRP 153 1.040 -0.321 14.200 11.886 -99.200 -91.000 TRP6 153 1.020 -0.934 12.132 10.916 -99.200 -91.000 TYR 158 0.840 1.849 9.437 22.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dxpA1 MET 1 HA -0.22 0.01 0.37 -0.75 4.52 3.93 2dxpA1 MET 1 HB2 0.07 -0.08 0.01 -0.04 2.15 2.11 2dxpA1 MET 1 HB3 -0.08 -0.02 -0.03 -0.04 2.03 1.86 2dxpA1 MET 1 HG2 -0.70 0.10 -0.09 -0.04 2.63 1.90 2dxpA1 MET 1 HG3 -0.74 -0.06 -0.11 -0.04 2.56 1.61 2dxpA1 MET 1 HE3 -1.84 0.02 -0.29 -0.04 2.10 -0.06 2dxpA1 TYR 2 H -0.84 0.55 0.32 -0.55 8.29 7.77 2dxpA1 TYR 2 HA -0.13 0.18 0.95 -0.75 4.56 4.80 2dxpA1 TYR 2 HB2 -0.01 0.03 -0.02 -0.04 3.06 3.02 2dxpA1 TYR 2 HB3 -0.04 0.11 -0.08 -0.04 2.98 2.94 2dxpA1 TYR 2 HD2 -0.04 0.03 -0.26 -0.04 7.15 6.85 2dxpA1 TYR 2 HE2 -0.03 -0.05 -0.14 -0.04 6.85 6.59 2dxpA1 TRP 3 H 0.22 0.22 0.16 -0.55 7.97 8.02 2dxpA1 TRP 3 HA -0.05 0.11 0.83 -0.75 4.62 4.76 2dxpA1 TRP 3 HB2 0.03 0.04 0.08 -0.04 3.23 3.34 2dxpA1 TRP 3 HB3 0.00 -0.09 -0.26 -0.04 3.23 2.84 2dxpA1 TRP 3 HD1 0.01 0.03 -0.01 -0.04 7.22 7.22 2dxpA1 TRP 3 HE1 -0.00 0.17 -0.02 -0.04 10.20 10.30 2dxpA1 TRP 3 HE3 -0.08 0.02 -0.49 -0.04 7.59 7.01 2dxpA1 TRP 3 HZ2 -0.03 0.21 -0.36 -0.04 7.44 7.21 2dxpA1 TRP 3 HZ3 -0.11 0.12 -0.51 -0.04 7.13 6.60 2dxpA1 TRP 3 HH2 -0.08 0.08 -0.41 -0.04 7.19 6.74 2dxpA1 VAL 4 H 0.26 0.63 0.48 -0.55 8.24 9.06 2dxpA1 VAL 4 HA 0.19 0.14 0.73 -0.75 4.13 4.44 2dxpA1 VAL 4 HB 0.12 0.11 0.10 -0.04 2.12 2.41 2dxpA1 VAL 4 HG13 0.12 0.00 -0.14 -0.04 0.97 0.91 2dxpA1 VAL 4 HG23 0.19 -0.02 -0.07 -0.04 0.95 1.00 2dxpA1 ARG 5 H 0.21 0.40 0.16 -0.55 8.46 8.68 2dxpA1 ARG 5 HA 0.07 0.17 0.78 -0.75 4.34 4.60 2dxpA1 ARG 5 HB2 0.09 -0.06 0.18 -0.04 1.90 2.07 2dxpA1 ARG 5 HB3 0.05 0.06 0.04 -0.04 1.80 1.91 2dxpA1 ARG 5 HG2 0.12 -0.04 -0.38 -0.04 1.67 1.34 2dxpA1 ARG 5 HG3 0.15 0.02 -0.07 -0.04 1.67 1.73 2dxpA1 ARG 5 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 2dxpA1 ARG 5 HD3 0.07 0.10 0.12 -0.04 3.22 3.46 2dxpA1 ARG 6 H -0.00 0.21 -0.02 -0.55 8.46 8.09 2dxpA1 ARG 6 HA -0.36 -0.04 0.33 -0.75 4.34 3.53 2dxpA1 ARG 6 HB2 -0.08 0.02 0.12 -0.04 1.90 1.92 2dxpA1 ARG 6 HB3 -0.14 0.01 0.12 -0.04 1.80 1.75 2dxpA1 ARG 6 HG2 -0.13 -0.01 -0.01 -0.04 1.67 1.48 2dxpA1 ARG 6 HG3 -0.31 0.06 -0.22 -0.04 1.67 1.16 2dxpA1 ARG 6 HD2 -0.32 -0.04 0.03 -0.04 3.22 2.85 2dxpA1 ARG 6 HD3 -0.08 -0.01 0.02 -0.04 3.22 3.12 2dxpA1 LYS 7 H -2.06 0.08 0.09 -0.55 8.42 5.98 2dxpA1 LYS 7 HA -2.74 0.06 0.32 -0.75 4.32 1.21 2dxpA1 LYS 7 HB2 -0.43 0.17 0.11 -0.04 1.87 1.67 2dxpA1 LYS 7 HB3 -0.49 0.03 0.22 -0.04 1.79 1.51 2dxpA1 LYS 7 HG2 -0.60 -0.18 -0.35 -0.04 1.46 0.29 2dxpA1 LYS 7 HG3 -0.32 0.01 -0.06 -0.04 1.46 1.04 2dxpA1 LYS 7 HD2 -0.30 0.11 0.11 -0.04 1.69 1.57 2dxpA1 LYS 7 HD3 -1.19 -0.05 0.08 -0.04 1.68 0.48 2dxpA1 LYS 7 HE2 -0.25 -0.11 0.01 -0.04 2.99 2.59 2dxpA1 LYS 7 HE3 -0.15 -0.05 0.00 -0.04 2.99 2.75 2dxpA1 THR 8 H -0.29 0.65 -0.23 -0.55 8.28 7.86 2dxpA1 THR 8 HA -0.10 0.06 1.15 -0.75 4.39 4.76 2dxpA1 THR 8 HB 0.00 0.12 0.07 -0.04 4.32 4.48 2dxpA1 THR 8 HG23 -0.08 0.02 -0.09 -0.04 1.22 1.03 2dxpA1 ILE 9 H 0.16 0.25 0.23 -0.55 8.25 8.33 2dxpA1 ILE 9 HA 0.12 0.42 0.86 -0.75 4.18 4.83 2dxpA1 ILE 9 HB -0.26 0.15 -0.17 -0.04 1.89 1.57 2dxpA1 ILE 9 HG12 -0.18 -0.07 -0.13 -0.04 1.49 1.07 2dxpA1 ILE 9 HG13 -0.17 0.10 0.05 -0.04 1.21 1.14 2dxpA1 ILE 9 HG23 -0.12 -0.05 0.01 -0.04 0.93 0.73 2dxpA1 ILE 9 HD13 -0.81 -0.01 -0.06 -0.04 0.88 -0.04 2dxpA1 GLY 10 H -0.08 0.76 0.40 -0.55 8.43 8.96 2dxpA1 GLY 10 HA2 -0.07 -0.09 0.99 -0.51 4.01 4.32 2dxpA1 GLY 10 HA3 -0.55 0.15 0.51 -0.51 4.01 3.61 2dxpA1 GLY 11 H -1.06 0.60 0.39 -0.55 8.43 7.81 2dxpA1 GLY 11 HA2 -0.42 0.33 1.08 -0.51 4.01 4.49 2dxpA1 GLY 11 HA3 -0.49 -0.07 0.36 -0.51 4.01 3.30 2dxpA1 SER 12 H -0.21 0.35 0.46 -0.55 8.46 8.51 2dxpA1 SER 12 HA -0.11 0.12 0.54 -0.75 4.49 4.29 2dxpA1 SER 12 HB2 -0.38 0.13 -0.00 -0.04 3.95 3.66 2dxpA1 SER 12 HB3 -0.44 -0.04 -0.18 -0.04 3.93 3.23 2dxpA1 GLY 13 H 0.11 0.22 0.01 -0.55 8.43 8.22 2dxpA1 GLY 13 HA2 0.12 -0.31 0.16 -0.51 4.01 3.48 2dxpA1 GLY 13 HA3 0.10 0.16 0.03 -0.51 4.01 3.79 2dxpA1 LEU 14 H 0.10 0.44 0.19 -0.55 8.37 8.56 2dxpA1 LEU 14 HA -0.09 0.14 0.58 -0.75 4.35 4.22 2dxpA1 LEU 14 HB2 0.13 0.02 0.19 -0.04 1.64 1.94 2dxpA1 LEU 14 HB3 0.07 -0.06 0.24 -0.04 1.64 1.84 2dxpA1 LEU 14 HG 0.17 0.22 -0.25 -0.04 1.64 1.74 2dxpA1 LEU 14 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.70 2dxpA1 LEU 14 HD23 0.04 -0.06 -0.04 -0.04 0.89 0.78 2dxpA1 PRO 15 HA 0.06 0.02 0.46 -0.51 4.44 4.47 2dxpA1 PRO 15 HB2 -0.05 0.01 -0.05 -0.04 2.28 2.15 2dxpA1 PRO 15 HB3 -0.45 0.06 -0.03 -0.04 2.02 1.56 2dxpA1 PRO 15 HG2 0.28 0.00 -0.04 -0.04 2.03 2.23 2dxpA1 PRO 15 HG3 -0.52 0.07 -0.06 -0.04 2.03 1.48 2dxpA1 PRO 15 HD2 -0.07 0.02 0.16 -0.04 3.68 3.76 2dxpA1 PRO 15 HD3 0.29 0.27 0.13 -0.04 3.65 4.30 2dxpA1 TYR 16 H 0.09 0.03 0.19 -0.55 8.29 8.05 2dxpA1 TYR 16 HA -0.40 0.25 0.81 -0.75 4.56 4.46 2dxpA1 TYR 16 HB2 -0.13 0.04 0.07 -0.04 3.06 2.99 2dxpA1 TYR 16 HB3 -0.16 -0.07 0.07 -0.04 2.98 2.78 2dxpA1 TYR 16 HD2 -0.25 -0.02 0.02 -0.04 7.15 6.86 2dxpA1 TYR 16 HE2 -0.19 0.03 0.08 -0.04 6.85 6.72 2dxpA1 THR 17 H -0.04 0.02 0.15 -0.55 8.28 7.85 2dxpA1 THR 17 HA -0.43 0.34 0.89 -0.75 4.39 4.43 2dxpA1 THR 17 HB -0.11 -0.03 0.16 -0.04 4.32 4.30 2dxpA1 THR 17 HG23 -0.21 0.04 -0.15 -0.04 1.22 0.86 2dxpA1 GLU 18 H 0.07 0.25 0.14 -0.55 8.60 8.52 2dxpA1 GLU 18 HA 0.12 0.14 0.40 -0.75 4.29 4.19 2dxpA1 GLU 18 HB2 0.17 0.04 0.13 -0.04 2.09 2.38 2dxpA1 GLU 18 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 2dxpA1 GLU 18 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 2dxpA1 GLU 18 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 2dxpA1 ASN 19 H -0.03 0.05 -0.28 -0.55 8.53 7.73 2dxpA1 ASN 19 HA -0.04 0.15 0.47 -0.75 4.76 4.59 2dxpA1 ASN 19 HB2 -0.04 -0.06 0.05 -0.04 2.88 2.80 2dxpA1 ASN 19 HB3 -0.03 0.08 -0.05 -0.04 2.79 2.74 2dxpA1 ASN 19 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 2dxpA1 ASN 19 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 2dxpA1 GLU 20 H -0.11 0.19 -0.21 -0.55 8.60 7.92 2dxpA1 GLU 20 HA -0.16 0.13 0.44 -0.75 4.29 3.94 2dxpA1 GLU 20 HB2 -0.32 0.07 0.04 -0.04 2.09 1.84 2dxpA1 GLU 20 HB3 -0.23 0.10 0.06 -0.04 1.99 1.87 2dxpA1 GLU 20 HG2 -0.05 0.08 0.03 -0.04 2.34 2.36 2dxpA1 GLU 20 HG3 -0.06 -0.11 0.12 -0.04 2.34 2.24 2dxpA1 ILE 21 H -0.30 0.14 -0.36 -0.55 8.25 7.18 2dxpA1 ILE 21 HA -1.11 0.07 0.39 -0.75 4.18 2.78 2dxpA1 ILE 21 HB -0.19 0.15 0.13 -0.04 1.89 1.93 2dxpA1 ILE 21 HG12 -0.74 0.01 -0.07 -0.04 1.49 0.65 2dxpA1 ILE 21 HG13 -0.33 -0.04 -0.04 -0.04 1.21 0.76 2dxpA1 ILE 21 HG23 -0.13 0.03 -0.13 -0.04 0.93 0.65 2dxpA1 ILE 21 HD13 -0.23 -0.01 -0.16 -0.04 0.88 0.45 2dxpA1 LEU 22 H -0.13 0.35 -0.12 -0.55 8.37 7.93 2dxpA1 LEU 22 HA -0.01 0.13 0.42 -0.75 4.35 4.13 2dxpA1 LEU 22 HB2 -0.04 0.05 0.14 -0.04 1.64 1.76 2dxpA1 LEU 22 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2dxpA1 LEU 22 HG -0.04 0.15 0.08 -0.04 1.64 1.80 2dxpA1 LEU 22 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2dxpA1 LEU 22 HD23 -0.02 0.01 0.02 -0.04 0.89 0.87 2dxpA1 GLU 23 H -0.09 0.32 -0.40 -0.55 8.60 7.89 2dxpA1 GLU 23 HA 0.05 0.01 0.39 -0.75 4.29 3.99 2dxpA1 GLU 23 HB2 -0.04 0.14 0.16 -0.04 2.09 2.30 2dxpA1 GLU 23 HB3 0.08 0.00 -0.02 -0.04 1.99 2.01 2dxpA1 GLU 23 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 2dxpA1 GLU 23 HG3 -0.01 0.09 0.06 -0.04 2.34 2.43 2dxpA1 TRP 24 H 0.06 0.36 -0.31 -0.55 7.97 7.53 2dxpA1 TRP 24 HA -0.06 0.01 0.33 -0.75 4.62 4.16 2dxpA1 TRP 24 HB2 -0.03 0.27 0.13 -0.04 3.23 3.56 2dxpA1 TRP 24 HB3 -0.05 -0.05 -0.11 -0.04 3.23 2.98 2dxpA1 TRP 24 HD1 -0.09 -0.03 -0.08 -0.04 7.22 6.98 2dxpA1 TRP 24 HE1 -0.09 -0.02 -0.08 -0.04 10.20 9.97 2dxpA1 TRP 24 HE3 -0.05 0.07 -0.12 -0.04 7.59 7.45 2dxpA1 TRP 24 HZ2 -0.16 0.09 -0.10 -0.04 7.44 7.24 2dxpA1 TRP 24 HZ3 -0.05 -0.03 -0.14 -0.04 7.13 6.87 2dxpA1 TRP 24 HH2 -0.40 -0.03 -0.09 -0.04 7.19 6.63 2dxpA1 ARG 25 H 0.19 0.39 -0.17 -0.55 8.46 8.31 2dxpA1 ARG 25 HA 0.14 0.26 0.43 -0.75 4.34 4.41 2dxpA1 ARG 25 HB2 0.09 0.04 0.12 -0.04 1.90 2.11 2dxpA1 ARG 25 HB3 0.07 0.02 0.17 -0.04 1.80 2.01 2dxpA1 ARG 25 HG2 0.06 -0.09 -0.07 -0.04 1.67 1.53 2dxpA1 ARG 25 HG3 0.07 0.12 0.06 -0.04 1.67 1.88 2dxpA1 ARG 25 HD2 0.03 0.42 0.13 -0.04 3.22 3.76 2dxpA1 ARG 25 HD3 0.03 -0.14 0.05 -0.04 3.22 3.12 2dxpA1 LYS 26 H 0.10 0.60 -0.07 -0.55 8.42 8.49 2dxpA1 LYS 26 HA 0.07 -0.01 0.36 -0.75 4.32 3.98 2dxpA1 LYS 26 HB2 0.06 0.02 0.12 -0.04 1.87 2.03 2dxpA1 LYS 26 HB3 0.08 0.11 0.13 -0.04 1.79 2.07 2dxpA1 LYS 26 HG2 0.07 0.01 -0.06 -0.04 1.46 1.44 2dxpA1 LYS 26 HG3 0.05 -0.04 0.05 -0.04 1.46 1.48 2dxpA1 LYS 26 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2dxpA1 LYS 26 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 2dxpA1 LYS 26 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 2dxpA1 LYS 26 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 2dxpA1 GLU 27 H 0.16 0.41 -0.46 -0.55 8.60 8.17 2dxpA1 GLU 27 HA 0.19 0.00 0.49 -0.75 4.29 4.22 2dxpA1 GLU 27 HB2 0.17 0.11 0.14 -0.04 2.09 2.46 2dxpA1 GLU 27 HB3 0.31 -0.11 -0.01 -0.04 1.99 2.14 2dxpA1 GLU 27 HG2 0.14 0.02 -0.01 -0.04 2.34 2.44 2dxpA1 GLU 27 HG3 0.10 -0.04 -0.05 -0.04 2.34 2.31 2dxpA1 GLY 28 H 0.18 0.57 -0.30 -0.55 8.43 8.33 2dxpA1 GLY 28 HA2 0.12 0.02 0.26 -0.51 4.01 3.90 2dxpA1 GLY 28 HA3 0.19 0.08 0.90 -0.51 4.01 4.67 2dxpA1 VAL 29 H 0.22 0.50 0.06 -0.55 8.24 8.47 2dxpA1 VAL 29 HA 0.23 0.00 0.37 -0.75 4.13 3.98 2dxpA1 VAL 29 HB 0.15 -0.06 -0.34 -0.04 2.12 1.83 2dxpA1 VAL 29 HG13 -0.05 -0.01 -0.32 -0.04 0.97 0.55 2dxpA1 VAL 29 HG23 -0.30 -0.01 -0.16 -0.04 0.95 0.44 2dxpA1 LYS 30 H 0.08 0.64 0.45 -0.55 8.42 9.04 2dxpA1 LYS 30 HA 0.06 0.21 0.96 -0.75 4.32 4.79 2dxpA1 LYS 30 HB2 0.01 0.15 0.14 -0.04 1.87 2.13 2dxpA1 LYS 30 HB3 0.01 -0.09 0.09 -0.04 1.79 1.76 2dxpA1 LYS 30 HG2 0.04 0.01 -0.12 -0.04 1.46 1.34 2dxpA1 LYS 30 HG3 0.06 0.18 -0.31 -0.04 1.46 1.35 2dxpA1 LYS 30 HD2 -0.01 0.08 -0.10 -0.04 1.69 1.62 2dxpA1 LYS 30 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 2dxpA1 LYS 30 HE2 -0.01 -0.10 -0.03 -0.04 2.99 2.81 2dxpA1 LYS 30 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2dxpA1 ARG 31 H 0.04 0.57 0.42 -0.55 8.46 8.95 2dxpA1 ARG 31 HA 0.14 0.10 1.01 -0.75 4.34 4.84 2dxpA1 ARG 31 HB2 -0.04 0.00 0.08 -0.04 1.90 1.89 2dxpA1 ARG 31 HB3 0.10 0.01 0.04 -0.04 1.80 1.90 2dxpA1 ARG 31 HG2 -0.11 -0.01 -0.06 -0.04 1.67 1.45 2dxpA1 ARG 31 HG3 -0.07 -0.07 -0.41 -0.04 1.67 1.08 2dxpA1 ARG 31 HD2 -0.24 -0.03 -0.07 -0.04 3.22 2.84 2dxpA1 ARG 31 HD3 -0.33 0.12 -0.07 -0.04 3.22 2.90 2dxpA1 VAL 32 H 0.27 0.67 0.19 -0.55 8.24 8.82 2dxpA1 VAL 32 HA 0.05 0.31 1.17 -0.75 4.13 4.90 2dxpA1 VAL 32 HB 0.09 -0.08 -0.06 -0.04 2.12 2.03 2dxpA1 VAL 32 HG13 0.14 -0.03 -0.36 -0.04 0.97 0.68 2dxpA1 VAL 32 HG23 0.10 0.01 -0.35 -0.04 0.95 0.66 2dxpA1 LEU 33 H 0.04 0.82 0.37 -0.55 8.37 9.05 2dxpA1 LEU 33 HA -0.26 0.18 0.87 -0.75 4.35 4.38 2dxpA1 LEU 33 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 2dxpA1 LEU 33 HB3 -0.00 0.01 0.31 -0.04 1.64 1.91 2dxpA1 LEU 33 HG -0.12 -0.11 -0.21 -0.04 1.64 1.16 2dxpA1 LEU 33 HD13 -0.28 0.05 -0.04 -0.04 0.93 0.62 2dxpA1 LEU 33 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2dxpA1 VAL 34 H -0.16 0.71 0.30 -0.55 8.24 8.54 2dxpA1 VAL 34 HA -0.49 0.11 0.75 -0.75 4.13 3.75 2dxpA1 VAL 34 HB -0.07 -0.10 0.10 -0.04 2.12 2.01 2dxpA1 VAL 34 HG13 -0.10 -0.00 -0.15 -0.04 0.97 0.68 2dxpA1 VAL 34 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 2dxpA1 LEU 35 H -0.40 0.59 0.35 -0.55 8.37 8.35 2dxpA1 LEU 35 HA -0.07 0.38 0.85 -0.75 4.35 4.75 2dxpA1 LEU 35 HB2 -0.14 0.00 0.09 -0.04 1.64 1.55 2dxpA1 LEU 35 HB3 -0.09 -0.13 0.02 -0.04 1.64 1.40 2dxpA1 LEU 35 HG -0.14 0.12 -0.11 -0.04 1.64 1.48 2dxpA1 LEU 35 HD13 -0.06 -0.06 -0.25 -0.04 0.93 0.52 2dxpA1 LEU 35 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.65 2dxpA1 PRO 36 HA -0.10 0.07 0.62 -0.51 4.44 4.53 2dxpA1 PRO 36 HB2 -0.18 0.03 -0.08 -0.04 2.28 2.00 2dxpA1 PRO 36 HB3 -0.12 -0.13 -0.04 -0.04 2.02 1.70 2dxpA1 PRO 36 HG2 -0.08 0.05 -0.11 -0.04 2.03 1.85 2dxpA1 PRO 36 HG3 0.04 0.17 -0.18 -0.04 2.03 2.02 2dxpA1 PRO 36 HD2 -0.37 0.08 0.10 -0.04 3.68 3.46 2dxpA1 PRO 36 HD3 -0.18 0.00 0.16 -0.04 3.65 3.60 2dxpA1 GLU 37 H -0.22 0.04 0.14 -0.55 8.60 8.02 2dxpA1 GLU 37 HA 0.03 0.20 0.48 -0.75 4.29 4.25 2dxpA1 GLU 37 HB2 -0.36 -0.09 0.07 -0.04 2.09 1.67 2dxpA1 GLU 37 HB3 0.10 -0.02 0.09 -0.04 1.99 2.12 2dxpA1 GLU 37 HG2 0.01 0.08 -0.21 -0.04 2.34 2.18 2dxpA1 GLU 37 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 2dxpA1 ASP 38 H 0.11 0.22 0.13 -0.55 8.40 8.31 2dxpA1 ASP 38 HA 0.10 0.11 0.36 -0.75 4.63 4.44 2dxpA1 ASP 38 HB2 0.16 -0.03 0.17 -0.04 2.71 2.97 2dxpA1 ASP 38 HB3 0.13 0.03 0.00 -0.04 2.70 2.82 2dxpA1 TRP 39 H 0.31 0.13 -0.12 -0.55 7.97 7.74 2dxpA1 TRP 39 HA 0.04 0.09 0.31 -0.75 4.62 4.30 2dxpA1 TRP 39 HB2 0.03 0.09 0.04 -0.04 3.23 3.35 2dxpA1 TRP 39 HB3 0.03 0.03 0.08 -0.04 3.23 3.33 2dxpA1 TRP 39 HD1 0.02 -0.02 0.01 -0.04 7.22 7.19 2dxpA1 TRP 39 HE1 0.01 -0.00 0.02 -0.04 10.20 10.19 2dxpA1 TRP 39 HE3 0.02 0.02 -0.22 -0.04 7.59 7.37 2dxpA1 TRP 39 HZ2 0.01 -0.03 0.03 -0.04 7.44 7.41 2dxpA1 TRP 39 HZ3 0.01 0.06 -0.04 -0.04 7.13 7.12 2dxpA1 TRP 39 HH2 0.01 0.03 -0.00 -0.04 7.19 7.19 2dxpA1 GLU 40 H -0.84 0.15 -0.45 -0.55 8.60 6.91 2dxpA1 GLU 40 HA -0.67 0.10 0.44 -0.75 4.29 3.41 2dxpA1 GLU 40 HB2 -0.56 0.12 0.06 -0.04 2.09 1.67 2dxpA1 GLU 40 HB3 -0.45 0.03 -0.01 -0.04 1.99 1.52 2dxpA1 GLU 40 HG2 -1.50 0.08 0.03 -0.04 2.34 0.91 2dxpA1 GLU 40 HG3 -2.75 -0.07 0.01 -0.04 2.34 -0.51 2dxpA1 ILE 41 H -0.16 0.42 -0.15 -0.55 8.25 7.81 2dxpA1 ILE 41 HA -0.05 0.13 0.41 -0.75 4.18 3.91 2dxpA1 ILE 41 HB -0.04 -0.01 0.07 -0.04 1.89 1.87 2dxpA1 ILE 41 HG12 -0.13 0.14 -0.19 -0.04 1.49 1.27 2dxpA1 ILE 41 HG13 -0.20 0.02 -0.11 -0.04 1.21 0.88 2dxpA1 ILE 41 HG23 -0.23 0.01 -0.11 -0.04 0.93 0.56 2dxpA1 ILE 41 HD13 -0.18 -0.00 -0.15 -0.04 0.88 0.50 2dxpA1 GLU 42 H 0.04 0.61 -0.10 -0.55 8.60 8.61 2dxpA1 GLU 42 HA 0.13 -0.14 0.13 -0.75 4.29 3.66 2dxpA1 GLU 42 HB2 0.16 0.08 0.08 -0.04 2.09 2.36 2dxpA1 GLU 42 HB3 0.12 0.08 -0.14 -0.04 1.99 2.01 2dxpA1 GLU 42 HG2 0.10 -0.05 -0.09 -0.04 2.34 2.26 2dxpA1 GLU 42 HG3 0.10 0.02 -0.02 -0.04 2.34 2.40 2dxpA1 GLU 43 H 0.09 0.47 -0.32 -0.55 8.60 8.30 2dxpA1 GLU 43 HA 0.11 0.02 0.35 -0.75 4.29 4.02 2dxpA1 GLU 43 HB2 0.23 0.05 0.14 -0.04 2.09 2.47 2dxpA1 GLU 43 HB3 0.05 0.10 0.07 -0.04 1.99 2.17 2dxpA1 GLU 43 HG2 0.08 0.04 -0.06 -0.04 2.34 2.37 2dxpA1 GLU 43 HG3 0.14 -0.02 0.07 -0.04 2.34 2.48 2dxpA1 SER 44 H 0.08 0.25 -0.39 -0.55 8.46 7.85 2dxpA1 SER 44 HA 0.06 0.18 0.92 -0.75 4.49 4.89 2dxpA1 SER 44 HB2 0.10 0.03 0.12 -0.04 3.95 4.16 2dxpA1 SER 44 HB3 -0.08 0.05 0.01 -0.04 3.93 3.87 2dxpA1 TRP 45 H 0.25 0.56 0.13 -0.55 7.97 8.36 2dxpA1 TRP 45 HA -0.06 0.30 0.99 -0.75 4.62 5.10 2dxpA1 TRP 45 HB2 -0.00 -0.03 -0.03 -0.04 3.23 3.13 2dxpA1 TRP 45 HB3 0.13 -0.07 0.02 -0.04 3.23 3.28 2dxpA1 TRP 45 HD1 -0.28 -0.01 0.00 -0.04 7.22 6.89 2dxpA1 TRP 45 HE1 -0.29 0.32 -0.03 -0.04 10.20 10.16 2dxpA1 TRP 45 HE3 0.24 -0.04 -0.02 -0.04 7.59 7.72 2dxpA1 TRP 45 HZ2 -0.03 -0.04 -0.55 -0.04 7.44 6.77 2dxpA1 TRP 45 HZ3 0.11 -0.06 -0.08 -0.04 7.13 7.07 2dxpA1 TRP 45 HH2 -0.05 -0.17 -0.57 -0.04 7.19 6.36 2dxpA1 GLY 46 H 0.14 0.51 0.05 -0.55 8.43 8.58 2dxpA1 GLY 46 HA2 0.06 0.08 0.35 -0.51 4.01 3.98 2dxpA1 GLY 46 HA3 0.03 0.18 0.73 -0.51 4.01 4.44 2dxpA1 ASP 47 H 0.22 0.21 -0.48 -0.55 8.40 7.80 2dxpA1 ASP 47 HA 0.11 0.05 0.50 -0.75 4.63 4.53 2dxpA1 ASP 47 HB2 0.07 0.28 -0.17 -0.04 2.71 2.84 2dxpA1 ASP 47 HB3 0.16 -0.00 -0.06 -0.04 2.70 2.75 2dxpA1 LYS 48 H 0.10 0.20 0.08 -0.55 8.42 8.24 2dxpA1 LYS 48 HA 0.06 0.11 0.37 -0.75 4.32 4.11 2dxpA1 LYS 48 HB2 0.07 0.03 0.14 -0.04 1.87 2.06 2dxpA1 LYS 48 HB3 0.07 -0.01 0.14 -0.04 1.79 1.95 2dxpA1 LYS 48 HG2 -0.07 0.03 -0.03 -0.04 1.46 1.34 2dxpA1 LYS 48 HG3 0.07 -0.03 -0.01 -0.04 1.46 1.45 2dxpA1 LYS 48 HD2 0.04 0.02 -0.53 -0.04 1.69 1.18 2dxpA1 LYS 48 HD3 0.08 0.07 -0.13 -0.04 1.68 1.66 2dxpA1 LYS 48 HE2 0.15 -0.03 -0.01 -0.04 2.99 3.06 2dxpA1 LYS 48 HE3 0.08 -0.05 -0.00 -0.04 2.99 2.98 2dxpA1 ASP 49 H 0.07 0.11 -0.05 -0.55 8.40 7.98 2dxpA1 ASP 49 HA -0.00 0.11 0.41 -0.75 4.63 4.40 2dxpA1 ASP 49 HB2 0.06 -0.02 0.06 -0.04 2.71 2.77 2dxpA1 ASP 49 HB3 0.03 0.09 -0.03 -0.04 2.70 2.75 2dxpA1 TYR 50 H 0.18 0.04 -0.39 -0.55 8.29 7.58 2dxpA1 TYR 50 HA -0.02 0.08 0.37 -0.75 4.56 4.23 2dxpA1 TYR 50 HB2 0.04 -0.02 0.02 -0.04 3.06 3.06 2dxpA1 TYR 50 HB3 0.08 0.09 0.02 -0.04 2.98 3.12 2dxpA1 TYR 50 HD2 0.10 0.00 -0.13 -0.04 7.15 7.08 2dxpA1 TYR 50 HE2 0.19 0.01 -0.05 -0.04 6.85 6.97 2dxpA1 TYR 51 H 0.15 0.36 -0.27 -0.55 8.29 7.98 2dxpA1 TYR 51 HA -0.67 0.05 0.31 -0.75 4.56 3.51 2dxpA1 TYR 51 HB2 -0.49 -0.00 0.04 -0.04 3.06 2.57 2dxpA1 TYR 51 HB3 -0.28 0.11 0.13 -0.04 2.98 2.89 2dxpA1 TYR 51 HD2 -1.43 -0.01 -0.10 -0.04 7.15 5.56 2dxpA1 TYR 51 HE2 -0.29 -0.01 -0.13 -0.04 6.85 6.38 2dxpA1 LEU 52 H -0.16 0.39 -0.14 -0.55 8.37 7.92 2dxpA1 LEU 52 HA -0.47 0.05 0.41 -0.75 4.35 3.59 2dxpA1 LEU 52 HB2 -0.12 0.05 0.12 -0.04 1.64 1.64 2dxpA1 LEU 52 HB3 -0.15 0.03 0.00 -0.04 1.64 1.48 2dxpA1 LEU 52 HG -0.10 0.14 0.02 -0.04 1.64 1.66 2dxpA1 LEU 52 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 2dxpA1 LEU 52 HD23 -0.22 -0.00 -0.10 -0.04 0.89 0.53 2dxpA1 SER 53 H -0.23 0.55 -0.13 -0.55 8.46 8.10 2dxpA1 SER 53 HA -0.16 0.05 0.43 -0.75 4.49 4.05 2dxpA1 SER 53 HB2 -0.13 -0.03 0.09 -0.04 3.95 3.83 2dxpA1 SER 53 HB3 -0.13 0.03 0.12 -0.04 3.93 3.91 2dxpA1 ILE 54 H -0.51 0.50 -0.29 -0.55 8.25 7.40 2dxpA1 ILE 54 HA -0.32 -0.01 0.41 -0.75 4.18 3.50 2dxpA1 ILE 54 HB -0.67 0.16 0.12 -0.04 1.89 1.46 2dxpA1 ILE 54 HG12 -1.31 0.21 0.02 -0.04 1.49 0.37 2dxpA1 ILE 54 HG13 -0.52 -0.07 -0.05 -0.04 1.21 0.54 2dxpA1 ILE 54 HG23 -0.28 -0.02 -0.14 -0.04 0.93 0.45 2dxpA1 ILE 54 HD13 -0.30 -0.02 -0.03 -0.04 0.88 0.49 2dxpA1 LEU 55 H -0.47 0.36 -0.35 -0.55 8.37 7.36 2dxpA1 LEU 55 HA -0.23 0.01 0.39 -0.75 4.35 3.77 2dxpA1 LEU 55 HB2 -0.28 0.18 0.13 -0.04 1.64 1.63 2dxpA1 LEU 55 HB3 -0.12 -0.02 -0.12 -0.04 1.64 1.34 2dxpA1 LEU 55 HG -0.98 0.17 -0.01 -0.04 1.64 0.78 2dxpA1 LEU 55 HD13 -0.25 -0.03 -0.11 -0.04 0.93 0.50 2dxpA1 LEU 55 HD23 -0.15 -0.01 -0.11 -0.04 0.89 0.57 2dxpA1 LYS 56 H -0.18 0.30 -0.13 -0.55 8.42 7.86 2dxpA1 LYS 56 HA -0.05 0.38 0.49 -0.75 4.32 4.39 2dxpA1 LYS 56 HB2 -0.10 0.07 0.23 -0.04 1.87 2.02 2dxpA1 LYS 56 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.68 2dxpA1 LYS 56 HG2 -0.04 0.11 0.14 -0.04 1.46 1.63 2dxpA1 LYS 56 HG3 -0.10 0.08 0.13 -0.04 1.46 1.53 2dxpA1 LYS 56 HD2 -0.07 -0.07 0.04 -0.04 1.69 1.55 2dxpA1 LYS 56 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2dxpA1 LYS 56 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 2dxpA1 LYS 56 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 2dxpA1 LYS 57 H -0.13 0.61 0.01 -0.55 8.42 8.35 2dxpA1 LYS 57 HA -0.06 -0.00 0.39 -0.75 4.32 3.89 2dxpA1 LYS 57 HB2 -0.11 0.01 0.11 -0.04 1.87 1.83 2dxpA1 LYS 57 HB3 -0.12 0.06 0.07 -0.04 1.79 1.76 2dxpA1 LYS 57 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.37 2dxpA1 LYS 57 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.39 2dxpA1 LYS 57 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 2dxpA1 LYS 57 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 2dxpA1 LYS 57 HE2 -0.08 0.08 -0.04 -0.04 2.99 2.91 2dxpA1 LYS 57 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.84 2dxpA1 ASN 58 H -0.10 0.35 -0.59 -0.55 8.53 7.64 2dxpA1 ASN 58 HA -0.03 0.05 0.59 -0.75 4.76 4.61 2dxpA1 ASN 58 HB2 -0.08 0.14 0.09 -0.04 2.88 2.98 2dxpA1 ASN 58 HB3 -0.04 -0.06 0.09 -0.04 2.79 2.74 2dxpA1 ASN 58 HD21 -0.04 -0.11 -0.04 -0.04 7.03 6.80 2dxpA1 ASN 58 HD22 -0.03 0.08 -0.01 -0.04 7.74 7.73 2dxpA1 GLY 59 H -0.03 0.61 -0.53 -0.55 8.43 7.94 2dxpA1 GLY 59 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 2dxpA1 GLY 59 HA3 0.01 0.01 0.47 -0.51 4.01 3.99 2dxpA1 LEU 60 H -0.01 0.50 -0.01 -0.55 8.37 8.31 2dxpA1 LEU 60 HA 0.05 0.35 0.85 -0.75 4.35 4.85 2dxpA1 LEU 60 HB2 0.03 -0.10 -0.19 -0.04 1.64 1.34 2dxpA1 LEU 60 HB3 0.10 -0.09 -0.28 -0.04 1.64 1.33 2dxpA1 LEU 60 HG 0.07 0.08 -0.33 -0.04 1.64 1.41 2dxpA1 LEU 60 HD13 0.28 -0.05 -0.19 -0.04 0.93 0.94 2dxpA1 LEU 60 HD23 0.11 0.02 -0.37 -0.04 0.89 0.61 2dxpA1 GLN 61 H 0.09 0.54 0.24 -0.55 8.47 8.79 2dxpA1 GLN 61 HA 0.09 0.13 0.78 -0.75 4.36 4.60 2dxpA1 GLN 61 HB2 0.16 -0.02 0.25 -0.04 2.15 2.50 2dxpA1 GLN 61 HB3 0.23 -0.02 0.05 -0.04 2.02 2.25 2dxpA1 GLN 61 HG2 0.05 -0.02 -0.08 -0.04 2.40 2.31 2dxpA1 GLN 61 HG3 0.04 0.16 0.02 -0.04 2.39 2.57 2dxpA1 GLN 61 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.85 2dxpA1 GLN 61 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2dxpA1 PRO 62 HA 0.05 0.35 0.92 -0.51 4.44 5.25 2dxpA1 PRO 62 HB2 -0.11 -0.08 -0.05 -0.04 2.28 2.00 2dxpA1 PRO 62 HB3 -0.07 0.00 -0.04 -0.04 2.02 1.86 2dxpA1 PRO 62 HG2 -0.07 -0.05 0.05 -0.04 2.03 1.92 2dxpA1 PRO 62 HG3 -0.12 0.12 0.07 -0.04 2.03 2.06 2dxpA1 PRO 62 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 2dxpA1 PRO 62 HD3 -0.01 0.44 -0.01 -0.04 3.65 4.02 2dxpA1 LEU 63 H -0.27 0.60 0.35 -0.55 8.37 8.50 2dxpA1 LEU 63 HA -0.41 0.11 0.76 -0.75 4.35 4.06 2dxpA1 LEU 63 HB2 -2.39 0.10 -0.13 -0.04 1.64 -0.82 2dxpA1 LEU 63 HB3 -1.45 -0.04 0.11 -0.04 1.64 0.22 2dxpA1 LEU 63 HG -0.51 -0.03 -0.28 -0.04 1.64 0.78 2dxpA1 LEU 63 HD13 -0.37 -0.00 0.03 -0.04 0.93 0.55 2dxpA1 LEU 63 HD23 -0.83 -0.00 -0.10 -0.04 0.89 -0.08 2dxpA1 HIS 64 H -0.10 0.18 0.08 -0.55 8.41 8.02 2dxpA1 HIS 64 HA -0.17 0.20 0.90 -0.75 4.63 4.81 2dxpA1 HIS 64 HB2 -0.09 -0.02 0.02 -0.04 3.26 3.12 2dxpA1 HIS 64 HB3 -0.10 -0.02 0.16 -0.04 3.20 3.20 2dxpA1 HIS 64 HD2 -0.11 0.42 -0.06 -0.04 6.97 7.18 2dxpA1 HIS 64 HE1 -0.02 -0.22 -0.09 -0.04 7.75 7.38 2dxpA1 ILE 65 H -0.03 0.69 0.17 -0.55 8.25 8.53 2dxpA1 ILE 65 HA -0.21 0.14 0.85 -0.75 4.18 4.22 2dxpA1 ILE 65 HB -0.13 -0.00 0.07 -0.04 1.89 1.79 2dxpA1 ILE 65 HG12 -0.16 0.03 -0.15 -0.04 1.49 1.18 2dxpA1 ILE 65 HG13 -0.25 -0.05 -0.56 -0.04 1.21 0.31 2dxpA1 ILE 65 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.70 2dxpA1 ILE 65 HD13 -0.16 0.02 -0.12 -0.04 0.88 0.57 2dxpA1 PRO 66 HA -0.07 0.17 0.18 -0.51 4.44 4.21 2dxpA1 PRO 66 HB2 -0.12 -0.01 0.04 -0.04 2.28 2.15 2dxpA1 PRO 66 HB3 -0.09 -0.16 -0.01 -0.04 2.02 1.72 2dxpA1 PRO 66 HG2 -0.33 -0.00 0.03 -0.04 2.03 1.69 2dxpA1 PRO 66 HG3 -1.01 0.04 -0.05 -0.04 2.03 0.97 2dxpA1 PRO 66 HD2 -0.24 0.06 0.12 -0.04 3.68 3.57 2dxpA1 PRO 66 HD3 -0.56 0.34 -0.25 -0.04 3.65 3.14 2dxpA1 ILE 67 H -0.05 0.58 0.21 -0.55 8.25 8.44 2dxpA1 ILE 67 HA -0.05 0.18 0.78 -0.75 4.18 4.33 2dxpA1 ILE 67 HB -0.07 -0.05 0.02 -0.04 1.89 1.75 2dxpA1 ILE 67 HG12 -0.09 -0.03 -0.21 -0.04 1.49 1.12 2dxpA1 ILE 67 HG13 -0.08 0.27 -0.41 -0.04 1.21 0.95 2dxpA1 ILE 67 HG23 -0.10 0.05 -0.40 -0.04 0.93 0.44 2dxpA1 ILE 67 HD13 -0.11 -0.03 -0.12 -0.04 0.88 0.58 2dxpA1 PRO 68 HA 0.08 -0.05 0.45 -0.51 4.44 4.40 2dxpA1 PRO 68 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 2dxpA1 PRO 68 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 2dxpA1 PRO 68 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 2dxpA1 PRO 68 HG3 0.04 0.02 0.04 -0.04 2.03 2.10 2dxpA1 PRO 68 HD2 -0.03 0.12 0.13 -0.04 3.68 3.85 2dxpA1 PRO 68 HD3 -0.02 0.23 0.13 -0.04 3.65 3.95 2dxpA1 ASP 69 H 0.11 0.08 0.21 -0.55 8.40 8.25 2dxpA1 ASP 69 HA 0.01 -0.04 0.49 -0.75 4.63 4.34 2dxpA1 ASP 69 HB2 0.07 -0.01 0.20 -0.04 2.71 2.93 2dxpA1 ASP 69 HB3 0.14 0.06 0.17 -0.04 2.70 3.02 2dxpA1 GLY 70 H 0.01 -0.00 0.23 -0.55 8.43 8.12 2dxpA1 GLY 70 HA2 0.01 -0.11 0.38 -0.51 4.01 3.78 2dxpA1 GLY 70 HA3 0.03 0.12 0.44 -0.51 4.01 4.09 2dxpA1 GLY 71 H -0.01 0.44 -0.43 -0.55 8.43 7.88 2dxpA1 GLY 71 HA2 -0.03 0.10 0.69 -0.51 4.01 4.26 2dxpA1 GLY 71 HA3 -0.03 0.06 0.21 -0.51 4.01 3.74 2dxpA1 VAL 72 H -0.12 0.23 0.13 -0.55 8.24 7.93 2dxpA1 VAL 72 HA -0.34 0.16 0.78 -0.75 4.13 3.98 2dxpA1 VAL 72 HB -1.16 0.10 0.05 -0.04 2.12 1.07 2dxpA1 VAL 72 HG13 -0.15 -0.01 -0.35 -0.04 0.97 0.42 2dxpA1 VAL 72 HG23 -0.16 0.02 -0.16 -0.04 0.95 0.60 2dxpA1 PRO 73 HA -0.12 0.07 0.52 -0.51 4.44 4.41 2dxpA1 PRO 73 HB2 0.01 0.01 -0.10 -0.04 2.28 2.15 2dxpA1 PRO 73 HB3 -0.09 0.07 -0.02 -0.04 2.02 1.94 2dxpA1 PRO 73 HG2 -0.51 0.05 -0.03 -0.04 2.03 1.49 2dxpA1 PRO 73 HG3 -0.20 0.08 -0.02 -0.04 2.03 1.84 2dxpA1 PRO 73 HD2 -1.50 0.07 0.15 -0.04 3.68 2.36 2dxpA1 PRO 73 HD3 -0.48 0.13 0.12 -0.04 3.65 3.38 2dxpA1 SER 74 H -0.01 0.08 0.17 -0.55 8.46 8.16 2dxpA1 SER 74 HA 0.06 0.18 0.50 -0.75 4.49 4.47 2dxpA1 SER 74 HB2 0.07 -0.00 0.19 -0.04 3.95 4.17 2dxpA1 SER 74 HB3 0.03 0.12 0.16 -0.04 3.93 4.20 2dxpA1 ASP 75 H 0.18 0.18 0.15 -0.55 8.40 8.36 2dxpA1 ASP 75 HA 0.59 0.16 0.40 -0.75 4.63 5.02 2dxpA1 ASP 75 HB2 0.19 -0.04 0.13 -0.04 2.71 2.95 2dxpA1 ASP 75 HB3 0.32 0.09 0.01 -0.04 2.70 3.08 2dxpA1 SER 76 H 0.15 0.06 -0.11 -0.55 8.46 8.01 2dxpA1 SER 76 HA 0.16 0.16 0.39 -0.75 4.49 4.44 2dxpA1 SER 76 HB2 0.07 -0.08 0.07 -0.04 3.95 3.97 2dxpA1 SER 76 HB3 0.06 0.09 -0.02 -0.04 3.93 4.02 2dxpA1 GLN 77 H 0.10 -0.02 -0.25 -0.55 8.47 7.75 2dxpA1 GLN 77 HA 0.03 0.12 0.38 -0.75 4.36 4.14 2dxpA1 GLN 77 HB2 0.04 -0.09 0.11 -0.04 2.15 2.16 2dxpA1 GLN 77 HB3 0.00 0.09 -0.02 -0.04 2.02 2.06 2dxpA1 GLN 77 HG2 -0.03 0.09 0.03 -0.04 2.40 2.45 2dxpA1 GLN 77 HG3 0.01 -0.10 0.06 -0.04 2.39 2.32 2dxpA1 GLN 77 HE21 -0.07 0.60 0.10 -0.04 6.97 7.56 2dxpA1 GLN 77 HE22 -0.08 -0.06 -0.01 -0.04 7.69 7.50 2dxpA1 PHE 78 H 0.27 0.45 -0.43 -0.55 8.34 8.08 2dxpA1 PHE 78 HA -0.04 0.02 0.39 -0.75 4.62 4.24 2dxpA1 PHE 78 HB2 0.03 0.05 -0.03 -0.04 3.15 3.16 2dxpA1 PHE 78 HB3 -0.09 0.08 0.07 -0.04 3.06 3.08 2dxpA1 PHE 78 HD2 -1.26 -0.01 -0.06 -0.04 7.28 5.90 2dxpA1 PHE 78 HE2 -0.72 0.02 -0.07 -0.04 7.38 6.57 2dxpA1 PHE 78 HZ -0.27 0.04 -0.13 -0.04 7.32 6.92 2dxpA1 LEU 79 H 0.31 0.58 -0.03 -0.55 8.37 8.69 2dxpA1 LEU 79 HA 0.09 0.06 0.39 -0.75 4.35 4.13 2dxpA1 LEU 79 HB2 0.48 -0.01 0.09 -0.04 1.64 2.15 2dxpA1 LEU 79 HB3 0.20 0.02 0.14 -0.04 1.64 1.95 2dxpA1 LEU 79 HG 0.09 0.01 -0.25 -0.04 1.64 1.44 2dxpA1 LEU 79 HD13 0.15 0.03 -0.09 -0.04 0.93 0.98 2dxpA1 LEU 79 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.88 2dxpA1 THR 80 H 0.08 0.48 -0.28 -0.55 8.28 8.00 2dxpA1 THR 80 HA 0.04 0.04 0.34 -0.75 4.39 4.06 2dxpA1 THR 80 HB 0.01 0.09 0.14 -0.04 4.32 4.52 2dxpA1 THR 80 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.03 2dxpA1 ILE 81 H -0.01 0.59 -0.11 -0.55 8.25 8.17 2dxpA1 ILE 81 HA 0.03 -0.00 0.39 -0.75 4.18 3.84 2dxpA1 ILE 81 HB -0.00 0.03 0.19 -0.04 1.89 2.07 2dxpA1 ILE 81 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.36 2dxpA1 ILE 81 HG13 -0.01 0.24 0.06 -0.04 1.21 1.46 2dxpA1 ILE 81 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.77 2dxpA1 ILE 81 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.73 2dxpA1 MET 82 H -0.29 0.74 -0.07 -0.55 8.47 8.30 2dxpA1 MET 82 HA -0.06 -0.01 0.37 -0.75 4.52 4.07 2dxpA1 MET 82 HB2 -0.36 0.10 0.12 -0.04 2.15 1.96 2dxpA1 MET 82 HB3 -0.24 -0.00 -0.04 -0.04 2.03 1.71 2dxpA1 MET 82 HG2 -1.27 0.00 -0.00 -0.04 2.63 1.32 2dxpA1 MET 82 HG3 -0.97 -0.04 -0.07 -0.04 2.56 1.44 2dxpA1 MET 82 HE3 0.10 -0.00 -0.14 -0.04 2.10 2.01 2dxpA1 LYS 83 H -0.04 0.59 -0.14 -0.55 8.42 8.28 2dxpA1 LYS 83 HA -0.08 0.07 0.45 -0.75 4.32 4.01 2dxpA1 LYS 83 HB2 0.04 0.03 0.13 -0.04 1.87 2.04 2dxpA1 LYS 83 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 2dxpA1 LYS 83 HG2 -0.07 0.13 0.10 -0.04 1.46 1.58 2dxpA1 LYS 83 HG3 -0.01 0.11 0.07 -0.04 1.46 1.59 2dxpA1 LYS 83 HD2 0.03 -0.11 -0.05 -0.04 1.69 1.52 2dxpA1 LYS 83 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2dxpA1 LYS 83 HE2 0.03 -0.10 -0.06 -0.04 2.99 2.82 2dxpA1 LYS 83 HE3 0.02 -0.12 -0.02 -0.04 2.99 2.84 2dxpA1 TRP 84 H 0.21 0.52 -0.20 -0.55 7.97 7.95 2dxpA1 TRP 84 HA -0.03 0.01 0.42 -0.75 4.62 4.26 2dxpA1 TRP 84 HB2 -0.03 -0.06 0.07 -0.04 3.23 3.18 2dxpA1 TRP 84 HB3 -0.04 0.12 0.19 -0.04 3.23 3.46 2dxpA1 TRP 84 HD1 -0.04 0.01 -0.16 -0.04 7.22 6.99 2dxpA1 TRP 84 HE1 -0.04 -0.04 -0.26 -0.04 10.20 9.82 2dxpA1 TRP 84 HE3 -0.02 -0.02 -0.04 -0.04 7.59 7.48 2dxpA1 TRP 84 HZ2 -0.02 0.08 -0.12 -0.04 7.44 7.33 2dxpA1 TRP 84 HZ3 -0.01 -0.03 -0.08 -0.04 7.13 6.96 2dxpA1 TRP 84 HH2 -0.02 -0.00 -0.29 -0.04 7.19 6.84 2dxpA1 LEU 85 H 0.22 0.57 -0.04 -0.55 8.37 8.56 2dxpA1 LEU 85 HA -0.11 0.06 0.36 -0.75 4.35 3.90 2dxpA1 LEU 85 HB2 0.17 0.05 0.07 -0.04 1.64 1.89 2dxpA1 LEU 85 HB3 0.08 -0.02 -0.02 -0.04 1.64 1.64 2dxpA1 LEU 85 HG 0.28 0.13 0.05 -0.04 1.64 2.06 2dxpA1 LEU 85 HD13 0.07 -0.05 -0.11 -0.04 0.93 0.80 2dxpA1 LEU 85 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.88 2dxpA1 LEU 86 H -0.00 0.39 -0.40 -0.55 8.37 7.81 2dxpA1 LEU 86 HA 0.03 0.09 0.55 -0.75 4.35 4.26 2dxpA1 LEU 86 HB2 -0.09 0.29 0.13 -0.04 1.64 1.93 2dxpA1 LEU 86 HB3 -0.11 -0.04 -0.06 -0.04 1.64 1.38 2dxpA1 LEU 86 HG -0.01 -0.06 -0.01 -0.04 1.64 1.52 2dxpA1 LEU 86 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 2dxpA1 LEU 86 HD23 -0.22 0.00 -0.08 -0.04 0.89 0.55 2dxpA1 SER 87 H -0.12 0.45 -0.20 -0.55 8.46 8.04 2dxpA1 SER 87 HA -0.07 -0.00 0.44 -0.75 4.49 4.10 2dxpA1 SER 87 HB2 -0.10 -0.12 0.10 -0.04 3.95 3.79 2dxpA1 SER 87 HB3 -0.07 0.06 0.13 -0.04 3.93 4.01 2dxpA1 GLU 88 H -0.20 0.34 -0.57 -0.55 8.60 7.62 2dxpA1 GLU 88 HA -0.11 0.00 0.65 -0.75 4.29 4.07 2dxpA1 GLU 88 HB2 -0.35 0.04 0.03 -0.04 2.09 1.77 2dxpA1 GLU 88 HB3 -0.18 0.01 -0.00 -0.04 1.99 1.78 2dxpA1 GLU 88 HG2 -0.21 0.02 -0.49 -0.04 2.34 1.63 2dxpA1 GLU 88 HG3 -0.24 -0.05 -0.08 -0.04 2.34 1.94 2dxpA1 LYS 89 H -0.05 0.07 0.04 -0.55 8.42 7.92 2dxpA1 LYS 89 HA -0.01 0.20 0.42 -0.75 4.32 4.18 2dxpA1 LYS 89 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 2dxpA1 LYS 89 HB3 -0.03 -0.08 0.14 -0.04 1.79 1.79 2dxpA1 LYS 89 HG2 -0.02 -0.00 -0.26 -0.04 1.46 1.15 2dxpA1 LYS 89 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 2dxpA1 LYS 89 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 2dxpA1 LYS 89 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2dxpA1 LYS 89 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2dxpA1 LYS 89 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2dxpA1 GLU 90 H -0.06 -0.01 -0.01 -0.55 8.60 7.98 2dxpA1 GLU 90 HA -0.06 0.18 1.07 -0.75 4.29 4.73 2dxpA1 GLU 90 HB2 -0.06 -0.05 0.09 -0.04 2.09 2.04 2dxpA1 GLU 90 HB3 -0.09 0.12 0.14 -0.04 1.99 2.12 2dxpA1 GLU 90 HG2 -0.08 0.04 -0.06 -0.04 2.34 2.20 2dxpA1 GLU 90 HG3 -0.05 -0.11 0.03 -0.04 2.34 2.17 2dxpA1 GLY 91 H -0.06 0.82 0.50 -0.55 8.43 9.14 2dxpA1 GLY 91 HA2 0.28 0.04 0.29 -0.51 4.01 4.11 2dxpA1 GLY 91 HA3 0.08 0.05 0.56 -0.51 4.01 4.19 2dxpA1 ASN 92 H 0.12 0.57 -0.05 -0.55 8.53 8.62 2dxpA1 ASN 92 HA 0.02 0.14 0.90 -0.75 4.76 5.06 2dxpA1 ASN 92 HB2 -0.03 0.23 0.38 -0.04 2.88 3.42 2dxpA1 ASN 92 HB3 -0.04 -0.16 0.01 -0.04 2.79 2.56 2dxpA1 ASN 92 HD21 -0.11 0.70 0.22 -0.04 7.03 7.80 2dxpA1 ASN 92 HD22 -0.05 0.20 0.14 -0.04 7.74 7.98 2dxpA1 LEU 93 H -0.03 0.72 0.41 -0.55 8.37 8.93 2dxpA1 LEU 93 HA -0.31 0.15 0.95 -0.75 4.35 4.38 2dxpA1 LEU 93 HB2 -0.46 0.01 -0.17 -0.04 1.64 0.97 2dxpA1 LEU 93 HB3 -0.34 0.02 0.05 -0.04 1.64 1.33 2dxpA1 LEU 93 HG -0.60 -0.05 -0.44 -0.04 1.64 0.51 2dxpA1 LEU 93 HD13 -0.77 0.01 -0.36 -0.04 0.93 -0.24 2dxpA1 LEU 93 HD23 -1.88 -0.01 -0.20 -0.04 0.89 -1.24 2dxpA1 VAL 94 H -0.26 0.59 0.35 -0.55 8.24 8.37 2dxpA1 VAL 94 HA -0.09 0.20 1.01 -0.75 4.13 4.50 2dxpA1 VAL 94 HB -0.10 0.02 0.19 -0.04 2.12 2.18 2dxpA1 VAL 94 HG13 -0.05 -0.04 -0.07 -0.04 0.97 0.76 2dxpA1 VAL 94 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.76 2dxpA1 HIS 95 H -0.17 0.58 0.32 -0.55 8.41 8.60 2dxpA1 HIS 95 HA -0.10 0.11 0.84 -0.75 4.63 4.73 2dxpA1 HIS 95 HB2 -0.03 0.21 -0.23 -0.04 3.26 3.18 2dxpA1 HIS 95 HB3 -0.26 -0.01 -0.36 -0.04 3.20 2.52 2dxpA1 HIS 95 HD2 0.04 0.03 -0.22 -0.04 6.97 6.78 2dxpA1 HIS 95 HE1 0.01 -0.08 -0.10 -0.04 7.75 7.53 2dxpA1 SER 96 H 0.12 0.28 0.13 -0.55 8.46 8.45 2dxpA1 SER 96 HA -0.07 0.22 0.76 -0.75 4.49 4.64 2dxpA1 SER 96 HB2 -0.01 -0.16 0.27 -0.04 3.95 4.01 2dxpA1 SER 96 HB3 -0.02 0.11 -0.00 -0.04 3.93 3.97 2dxpA1 VAL 97 H 0.01 -0.06 0.23 -0.55 8.24 7.88 2dxpA1 VAL 97 HA 0.05 0.32 0.87 -0.75 4.13 4.62 2dxpA1 VAL 97 HB -0.02 -0.16 0.24 -0.04 2.12 2.13 2dxpA1 VAL 97 HG13 -0.02 0.06 -0.07 -0.04 0.97 0.90 2dxpA1 VAL 97 HG23 -0.13 0.02 0.02 -0.04 0.95 0.83 2dxpA1 GLY 98 H 0.03 -0.11 0.23 -0.55 8.43 8.03 2dxpA1 GLY 98 HA2 0.04 0.34 0.72 -0.51 4.01 4.60 2dxpA1 GLY 98 HA3 0.03 0.03 0.36 -0.51 4.01 3.92 2dxpA1 GLY 99 H 0.07 -0.20 -0.12 -0.55 8.43 7.63 2dxpA1 GLY 99 HA2 0.09 0.06 0.15 -0.51 4.01 3.80 2dxpA1 GLY 99 HA3 0.13 0.22 -0.08 -0.51 4.01 3.77 2dxpA1 ILE 100 H 0.05 -0.27 -0.24 -0.55 8.25 7.24 2dxpA1 ILE 100 HA 0.04 0.42 0.92 -0.75 4.18 4.80 2dxpA1 ILE 100 HB 0.02 -0.19 -0.04 -0.04 1.89 1.64 2dxpA1 ILE 100 HG12 -0.01 0.21 -0.22 -0.04 1.49 1.43 2dxpA1 ILE 100 HG13 0.04 0.06 -0.55 -0.04 1.21 0.72 2dxpA1 ILE 100 HG23 0.00 0.01 -0.44 -0.04 0.93 0.46 2dxpA1 ILE 100 HD13 0.01 0.00 -0.09 -0.04 0.88 0.75 2dxpA1 GLY 101 H 0.02 -0.01 0.13 -0.55 8.43 8.02 2dxpA1 GLY 101 HA2 0.01 0.09 0.59 -0.51 4.01 4.19 2dxpA1 GLY 101 HA3 0.01 0.04 0.45 -0.51 4.01 4.00 2dxpA1 ARG 102 H -0.00 0.02 0.15 -0.55 8.46 8.07 2dxpA1 ARG 102 HA -0.04 0.23 0.45 -0.75 4.34 4.23 2dxpA1 ARG 102 HB2 -0.03 -0.17 0.08 -0.04 1.90 1.74 2dxpA1 ARG 102 HB3 -0.06 0.19 -0.04 -0.04 1.80 1.85 2dxpA1 ARG 102 HG2 -0.06 0.27 -0.05 -0.04 1.67 1.79 2dxpA1 ARG 102 HG3 -0.03 -0.28 0.11 -0.04 1.67 1.43 2dxpA1 ARG 102 HD2 -0.05 0.16 -0.11 -0.04 3.22 3.18 2dxpA1 ARG 102 HD3 -0.03 0.29 -0.39 -0.04 3.22 3.05 2dxpA1 THR 103 H 0.01 -0.14 -0.36 -0.55 8.28 7.24 2dxpA1 THR 103 HA -0.00 0.17 0.25 -0.75 4.39 4.05 2dxpA1 THR 103 HB 0.08 -0.10 -0.42 -0.04 4.32 3.84 2dxpA1 THR 103 HG23 0.05 0.06 -0.19 -0.04 1.22 1.09 2dxpA1 GLY 104 H 0.05 0.07 -0.58 -0.55 8.43 7.42 2dxpA1 GLY 104 HA2 0.07 0.12 0.31 -0.51 4.01 4.01 2dxpA1 GLY 104 HA3 0.04 0.11 0.27 -0.51 4.01 3.91 2dxpA1 THR 105 H 0.02 0.36 -0.31 -0.55 8.28 7.80 2dxpA1 THR 105 HA 0.06 0.04 0.34 -0.75 4.39 4.07 2dxpA1 THR 105 HB -0.03 0.11 0.15 -0.04 4.32 4.52 2dxpA1 THR 105 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 2dxpA1 ILE 106 H 0.03 0.46 -0.16 -0.55 8.25 8.03 2dxpA1 ILE 106 HA 0.17 0.03 0.41 -0.75 4.18 4.04 2dxpA1 ILE 106 HB 0.04 0.07 0.08 -0.04 1.89 2.04 2dxpA1 ILE 106 HG12 -0.01 0.20 0.08 -0.04 1.49 1.72 2dxpA1 ILE 106 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.13 2dxpA1 ILE 106 HG23 0.12 0.01 -0.14 -0.04 0.93 0.87 2dxpA1 ILE 106 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 2dxpA1 LEU 107 H 0.07 0.55 -0.15 -0.55 8.37 8.30 2dxpA1 LEU 107 HA 0.09 0.07 0.36 -0.75 4.35 4.12 2dxpA1 LEU 107 HB2 0.09 0.04 0.05 -0.04 1.64 1.78 2dxpA1 LEU 107 HB3 0.09 -0.01 -0.06 -0.04 1.64 1.62 2dxpA1 LEU 107 HG 0.04 0.18 0.00 -0.04 1.64 1.82 2dxpA1 LEU 107 HD13 0.14 -0.02 -0.21 -0.04 0.93 0.80 2dxpA1 LEU 107 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.68 2dxpA1 ALA 108 H 0.09 0.58 -0.24 -0.55 8.40 8.29 2dxpA1 ALA 108 HA 0.09 0.06 0.35 -0.75 4.34 4.08 2dxpA1 ALA 108 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 2dxpA1 SER 109 H 0.14 0.41 -0.34 -0.55 8.46 8.12 2dxpA1 SER 109 HA 0.03 -0.02 0.39 -0.75 4.49 4.14 2dxpA1 SER 109 HB2 0.32 0.21 0.17 -0.04 3.95 4.61 2dxpA1 SER 109 HB3 0.38 -0.05 -0.03 -0.04 3.93 4.18 2dxpA1 TYR 110 H 0.27 0.54 -0.23 -0.55 8.29 8.32 2dxpA1 TYR 110 HA 0.04 0.01 0.31 -0.75 4.56 4.18 2dxpA1 TYR 110 HB2 0.06 0.04 0.10 -0.04 3.06 3.22 2dxpA1 TYR 110 HB3 0.06 0.26 0.15 -0.04 2.98 3.41 2dxpA1 TYR 110 HD2 0.03 -0.02 -0.12 -0.04 7.15 7.00 2dxpA1 TYR 110 HE2 0.02 0.02 -0.13 -0.04 6.85 6.71 2dxpA1 LEU 111 H 0.19 0.40 -0.27 -0.55 8.37 8.14 2dxpA1 LEU 111 HA 0.02 0.05 0.41 -0.75 4.35 4.08 2dxpA1 LEU 111 HB2 0.08 0.05 0.09 -0.04 1.64 1.81 2dxpA1 LEU 111 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.60 2dxpA1 LEU 111 HG 0.21 0.25 0.05 -0.04 1.64 2.11 2dxpA1 LEU 111 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 2dxpA1 LEU 111 HD23 0.19 -0.01 -0.09 -0.04 0.89 0.94 2dxpA1 ILE 112 H 0.04 0.54 -0.17 -0.55 8.25 8.11 2dxpA1 ILE 112 HA 0.01 -0.03 0.41 -0.75 4.18 3.81 2dxpA1 ILE 112 HB -0.00 0.13 0.14 -0.04 1.89 2.11 2dxpA1 ILE 112 HG12 -0.00 0.05 -0.21 -0.04 1.49 1.30 2dxpA1 ILE 112 HG13 0.02 0.20 0.06 -0.04 1.21 1.45 2dxpA1 ILE 112 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.76 2dxpA1 ILE 112 HD13 -0.04 -0.05 -0.06 -0.04 0.88 0.69 2dxpA1 LEU 113 H -0.02 0.44 -0.32 -0.55 8.37 7.93 2dxpA1 LEU 113 HA 0.02 0.09 0.60 -0.75 4.35 4.30 2dxpA1 LEU 113 HB2 -0.07 0.10 0.08 -0.04 1.64 1.71 2dxpA1 LEU 113 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 2dxpA1 LEU 113 HG 0.02 0.07 -0.05 -0.04 1.64 1.64 2dxpA1 LEU 113 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2dxpA1 LEU 113 HD23 0.11 0.00 -0.08 -0.04 0.89 0.89 2dxpA1 THR 114 H -0.18 0.61 0.10 -0.55 8.28 8.26 2dxpA1 THR 114 HA -0.07 0.12 0.63 -0.75 4.39 4.32 2dxpA1 THR 114 HB -0.17 -0.03 0.07 -0.04 4.32 4.14 2dxpA1 THR 114 HG23 -0.55 0.01 0.01 -0.04 1.22 0.66 2dxpA1 GLU 115 H -0.04 0.49 -0.12 -0.55 8.60 8.38 2dxpA1 GLU 115 HA -0.01 0.20 0.89 -0.75 4.29 4.61 2dxpA1 GLU 115 HB2 0.01 0.08 0.07 -0.04 2.09 2.21 2dxpA1 GLU 115 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 2dxpA1 GLU 115 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2dxpA1 GLU 115 HG3 -0.00 -0.01 -0.33 -0.04 2.34 1.96 2dxpA1 GLY 116 H -0.01 0.15 -0.35 -0.55 8.43 7.68 2dxpA1 GLY 116 HA2 0.01 0.21 0.38 -0.51 4.01 4.09 2dxpA1 GLY 116 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 2dxpA1 LEU 117 H 0.01 0.15 -0.09 -0.55 8.37 7.89 2dxpA1 LEU 117 HA 0.01 0.14 0.73 -0.75 4.35 4.47 2dxpA1 LEU 117 HB2 0.02 -0.04 -0.17 -0.04 1.64 1.41 2dxpA1 LEU 117 HB3 0.02 -0.15 -0.02 -0.04 1.64 1.44 2dxpA1 LEU 117 HG 0.02 0.07 -0.27 -0.04 1.64 1.42 2dxpA1 LEU 117 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.72 2dxpA1 LEU 117 HD23 0.01 0.03 -0.17 -0.04 0.89 0.73 2dxpA1 GLU 118 H 0.01 0.06 0.14 -0.55 8.60 8.26 2dxpA1 GLU 118 HA 0.00 0.20 0.53 -0.75 4.29 4.26 2dxpA1 GLU 118 HB2 0.01 -0.17 0.05 -0.04 2.09 1.94 2dxpA1 GLU 118 HB3 0.00 -0.07 0.16 -0.04 1.99 2.05 2dxpA1 GLU 118 HG2 0.00 0.10 0.04 -0.04 2.34 2.45 2dxpA1 GLU 118 HG3 0.01 0.05 0.10 -0.04 2.34 2.45 2dxpA1 VAL 119 H -0.01 0.17 0.14 -0.55 8.24 7.99 2dxpA1 VAL 119 HA -0.01 0.18 0.34 -0.75 4.13 3.88 2dxpA1 VAL 119 HB -0.01 -0.07 0.12 -0.04 2.12 2.12 2dxpA1 VAL 119 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.76 2dxpA1 VAL 119 HG23 -0.04 0.03 -0.10 -0.04 0.95 0.81 2dxpA1 GLU 120 H 0.00 0.11 -0.03 -0.55 8.60 8.13 2dxpA1 GLU 120 HA 0.01 0.09 0.33 -0.75 4.29 3.97 2dxpA1 GLU 120 HB2 0.01 0.08 -0.03 -0.04 2.09 2.11 2dxpA1 GLU 120 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 2dxpA1 GLU 120 HG2 0.01 -0.10 -0.02 -0.04 2.34 2.19 2dxpA1 GLU 120 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 2dxpA1 SER 121 H 0.01 0.04 -0.41 -0.55 8.46 7.55 2dxpA1 SER 121 HA 0.01 0.09 0.39 -0.75 4.49 4.23 2dxpA1 SER 121 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2dxpA1 SER 121 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 2dxpA1 ALA 122 H 0.02 0.47 -0.21 -0.55 8.40 8.13 2dxpA1 ALA 122 HA 0.04 0.05 0.39 -0.75 4.34 4.07 2dxpA1 ALA 122 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2dxpA1 ILE 123 H 0.02 0.60 -0.07 -0.55 8.25 8.26 2dxpA1 ILE 123 HA 0.03 0.01 0.33 -0.75 4.18 3.80 2dxpA1 ILE 123 HB 0.01 0.05 0.04 -0.04 1.89 1.96 2dxpA1 ILE 123 HG12 0.02 -0.04 -0.06 -0.04 1.49 1.37 2dxpA1 ILE 123 HG13 0.02 0.17 0.01 -0.04 1.21 1.36 2dxpA1 ILE 123 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 2dxpA1 ILE 123 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2dxpA1 ASP 124 H 0.02 0.45 -0.31 -0.55 8.40 8.01 2dxpA1 ASP 124 HA 0.01 -0.00 0.39 -0.75 4.63 4.27 2dxpA1 ASP 124 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 2dxpA1 ASP 124 HB3 0.02 0.12 0.16 -0.04 2.70 2.95 2dxpA1 GLU 125 H 0.03 0.52 -0.20 -0.55 8.60 8.40 2dxpA1 GLU 125 HA 0.03 0.01 0.42 -0.75 4.29 3.99 2dxpA1 GLU 125 HB2 0.05 0.15 0.21 -0.04 2.09 2.46 2dxpA1 GLU 125 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.98 2dxpA1 GLU 125 HG2 0.03 0.15 0.06 -0.04 2.34 2.54 2dxpA1 GLU 125 HG3 0.04 -0.05 -0.02 -0.04 2.34 2.27 2dxpA1 VAL 126 H 0.03 0.44 -0.18 -0.55 8.24 7.99 2dxpA1 VAL 126 HA 0.05 0.06 0.47 -0.75 4.13 3.95 2dxpA1 VAL 126 HB 0.02 0.11 0.09 -0.04 2.12 2.30 2dxpA1 VAL 126 HG13 0.04 -0.03 -0.05 -0.04 0.97 0.88 2dxpA1 VAL 126 HG23 0.07 0.06 -0.09 -0.04 0.95 0.96 2dxpA1 ARG 127 H -0.00 0.55 -0.18 -0.55 8.46 8.27 2dxpA1 ARG 127 HA -0.07 0.16 0.19 -0.75 4.34 3.88 2dxpA1 ARG 127 HB2 -0.01 0.10 0.12 -0.04 1.90 2.07 2dxpA1 ARG 127 HB3 -0.02 -0.11 0.02 -0.04 1.80 1.65 2dxpA1 ARG 127 HG2 -0.03 -0.13 0.07 -0.04 1.67 1.54 2dxpA1 ARG 127 HG3 -0.01 0.23 0.05 -0.04 1.67 1.90 2dxpA1 ARG 127 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.08 2dxpA1 ARG 127 HD3 -0.01 -0.14 0.02 -0.04 3.22 3.05 2dxpA1 LEU 128 H -0.01 0.34 -0.57 -0.55 8.37 7.59 2dxpA1 LEU 128 HA -0.01 -0.01 0.40 -0.75 4.35 3.97 2dxpA1 LEU 128 HB2 0.02 0.22 0.13 -0.04 1.64 1.97 2dxpA1 LEU 128 HB3 0.02 -0.06 0.04 -0.04 1.64 1.59 2dxpA1 LEU 128 HG 0.01 0.26 0.08 -0.04 1.64 1.94 2dxpA1 LEU 128 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2dxpA1 LEU 128 HD23 0.01 -0.04 0.01 -0.04 0.89 0.83 2dxpA1 VAL 129 H -0.04 0.26 -0.24 -0.55 8.24 7.68 2dxpA1 VAL 129 HA -0.03 0.19 0.96 -0.75 4.13 4.50 2dxpA1 VAL 129 HB 0.06 -0.09 0.05 -0.04 2.12 2.10 2dxpA1 VAL 129 HG13 0.09 0.05 -0.00 -0.04 0.97 1.06 2dxpA1 VAL 129 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 2dxpA1 ARG 130 H -0.19 0.46 0.01 -0.55 8.46 8.18 2dxpA1 ARG 130 HA -0.40 0.21 0.85 -0.75 4.34 4.25 2dxpA1 ARG 130 HB2 -1.76 0.02 -0.12 -0.04 1.90 0.00 2dxpA1 ARG 130 HB3 -0.43 0.01 0.06 -0.04 1.80 1.40 2dxpA1 ARG 130 HG2 -0.26 0.13 0.01 -0.04 1.67 1.50 2dxpA1 ARG 130 HG3 -0.15 -0.21 0.00 -0.04 1.67 1.28 2dxpA1 ARG 130 HD2 -0.08 -0.13 -0.25 -0.04 3.22 2.72 2dxpA1 ARG 130 HD3 -0.18 0.19 -0.69 -0.04 3.22 2.51 2dxpA1 PRO 131 HA -0.05 0.03 0.44 -0.51 4.44 4.35 2dxpA1 PRO 131 HB2 -0.04 -0.04 0.03 -0.04 2.28 2.19 2dxpA1 PRO 131 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 2dxpA1 PRO 131 HG2 -0.04 -0.00 0.01 -0.04 2.03 1.96 2dxpA1 PRO 131 HG3 -0.04 0.15 0.00 -0.04 2.03 2.10 2dxpA1 PRO 131 HD2 -0.11 0.06 0.07 -0.04 3.68 3.66 2dxpA1 PRO 131 HD3 -0.12 0.27 -0.39 -0.04 3.65 3.37 2dxpA1 GLY 132 H -0.03 0.13 0.17 -0.55 8.43 8.16 2dxpA1 GLY 132 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 2dxpA1 GLY 132 HA3 -0.01 0.03 0.39 -0.51 4.01 3.90 2dxpA1 ALA 133 H -0.04 0.46 -0.28 -0.55 8.40 7.99 2dxpA1 ALA 133 HA -0.00 -0.01 0.34 -0.75 4.34 3.92 2dxpA1 ALA 133 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 2dxpA1 VAL 134 H 0.02 0.32 0.27 -0.55 8.24 8.29 2dxpA1 VAL 134 HA 0.02 -0.10 0.44 -0.75 4.13 3.74 2dxpA1 VAL 134 HB 0.02 0.31 0.39 -0.04 2.12 2.80 2dxpA1 VAL 134 HG13 0.02 -0.04 -0.21 -0.04 0.97 0.71 2dxpA1 VAL 134 HG23 0.03 -0.04 -0.41 -0.04 0.95 0.49 2dxpA1 GLN 135 H 0.02 -0.11 0.17 -0.55 8.47 8.00 2dxpA1 GLN 135 HA 0.02 0.42 0.88 -0.75 4.36 4.93 2dxpA1 GLN 135 HB2 0.02 -0.17 0.14 -0.04 2.15 2.10 2dxpA1 GLN 135 HB3 0.02 0.05 0.00 -0.04 2.02 2.06 2dxpA1 GLN 135 HG2 0.02 0.21 -0.08 -0.04 2.40 2.50 2dxpA1 GLN 135 HG3 0.01 -0.08 -0.17 -0.04 2.39 2.11 2dxpA1 GLN 135 HE21 0.02 -0.03 0.01 -0.04 6.97 6.92 2dxpA1 GLN 135 HE22 0.02 0.15 -0.03 -0.04 7.69 7.79 2dxpA1 THR 136 H 0.03 -0.03 0.11 -0.55 8.28 7.84 2dxpA1 THR 136 HA 0.06 0.41 1.13 -0.75 4.39 5.25 2dxpA1 THR 136 HB 0.08 -0.11 0.21 -0.04 4.32 4.45 2dxpA1 THR 136 HG23 0.04 0.03 0.05 -0.04 1.22 1.29 2dxpA1 TYR 137 H 0.18 0.23 0.20 -0.55 8.29 8.35 2dxpA1 TYR 137 HA 0.02 0.15 0.45 -0.75 4.56 4.42 2dxpA1 TYR 137 HB2 0.01 0.09 0.15 -0.04 3.06 3.27 2dxpA1 TYR 137 HB3 0.01 -0.04 0.18 -0.04 2.98 3.10 2dxpA1 TYR 137 HD2 0.02 0.00 -0.02 -0.04 7.15 7.11 2dxpA1 TYR 137 HE2 0.01 0.03 -0.03 -0.04 6.85 6.83 2dxpA1 GLU 138 H 0.11 0.13 -0.01 -0.55 8.60 8.28 2dxpA1 GLU 138 HA -0.10 0.09 0.34 -0.75 4.29 3.87 2dxpA1 GLU 138 HB2 0.06 0.02 0.11 -0.04 2.09 2.24 2dxpA1 GLU 138 HB3 0.02 0.10 0.08 -0.04 1.99 2.15 2dxpA1 GLU 138 HG2 -0.02 -0.01 -0.22 -0.04 2.34 2.05 2dxpA1 GLU 138 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 2dxpA1 GLN 139 H 0.00 0.03 -0.50 -0.55 8.47 7.46 2dxpA1 GLN 139 HA 0.01 0.10 0.38 -0.75 4.36 4.10 2dxpA1 GLN 139 HB2 0.01 0.04 0.05 -0.04 2.15 2.21 2dxpA1 GLN 139 HB3 0.01 0.04 -0.01 -0.04 2.02 2.01 2dxpA1 GLN 139 HG2 -0.06 0.20 -0.14 -0.04 2.40 2.36 2dxpA1 GLN 139 HG3 -0.02 0.03 -0.18 -0.04 2.39 2.18 2dxpA1 GLN 139 HE21 -0.01 -0.34 -0.16 -0.04 6.97 6.42 2dxpA1 GLN 139 HE22 -0.04 0.57 -0.18 -0.04 7.69 7.99 2dxpA1 GLU 140 H -0.03 0.46 -0.16 -0.55 8.60 8.32 2dxpA1 GLU 140 HA -0.01 0.03 0.34 -0.75 4.29 3.90 2dxpA1 GLU 140 HB2 -0.12 0.09 0.17 -0.04 2.09 2.19 2dxpA1 GLU 140 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.87 2dxpA1 GLU 140 HG2 0.02 -0.00 -0.06 -0.04 2.34 2.25 2dxpA1 GLU 140 HG3 0.03 0.38 0.01 -0.04 2.34 2.71 2dxpA1 MET 141 H -0.24 0.65 -0.10 -0.55 8.47 8.24 2dxpA1 MET 141 HA -0.15 0.01 0.40 -0.75 4.52 4.03 2dxpA1 MET 141 HB2 -0.22 0.07 0.10 -0.04 2.15 2.06 2dxpA1 MET 141 HB3 -0.14 -0.02 0.00 -0.04 2.03 1.83 2dxpA1 MET 141 HG2 -1.07 0.12 0.01 -0.04 2.63 1.65 2dxpA1 MET 141 HG3 -0.62 -0.03 -0.03 -0.04 2.56 1.84 2dxpA1 MET 141 HE3 -0.19 0.00 -0.10 -0.04 2.10 1.78 2dxpA1 PHE 142 H 0.06 0.44 -0.32 -0.55 8.34 7.97 2dxpA1 PHE 142 HA -0.10 0.02 0.40 -0.75 4.62 4.18 2dxpA1 PHE 142 HB2 -0.11 0.01 0.10 -0.04 3.15 3.10 2dxpA1 PHE 142 HB3 -0.13 0.14 0.19 -0.04 3.06 3.22 2dxpA1 PHE 142 HD2 -0.18 0.00 -0.06 -0.04 7.28 7.00 2dxpA1 PHE 142 HE2 -0.47 0.02 -0.11 -0.04 7.38 6.79 2dxpA1 PHE 142 HZ -2.05 0.00 -0.08 -0.04 7.32 5.15 2dxpA1 LEU 143 H 0.02 0.56 -0.08 -0.55 8.37 8.32 2dxpA1 LEU 143 HA -0.34 0.04 0.35 -0.75 4.35 3.65 2dxpA1 LEU 143 HB2 -0.04 0.11 0.12 -0.04 1.64 1.80 2dxpA1 LEU 143 HB3 -0.05 -0.06 -0.00 -0.04 1.64 1.48 2dxpA1 LEU 143 HG 0.10 0.11 0.07 -0.04 1.64 1.88 2dxpA1 LEU 143 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 2dxpA1 LEU 143 HD23 0.02 0.05 -0.05 -0.04 0.89 0.87 2dxpA1 LEU 144 H -0.10 0.47 -0.31 -0.55 8.37 7.88 2dxpA1 LEU 144 HA -0.06 -0.03 0.49 -0.75 4.35 4.00 2dxpA1 LEU 144 HB2 -0.07 0.17 0.17 -0.04 1.64 1.87 2dxpA1 LEU 144 HB3 -0.06 0.05 0.02 -0.04 1.64 1.61 2dxpA1 LEU 144 HG -0.02 -0.01 0.03 -0.04 1.64 1.59 2dxpA1 LEU 144 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 2dxpA1 LEU 144 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2dxpA1 ARG 145 H -0.12 0.69 -0.02 -0.55 8.46 8.45 2dxpA1 ARG 145 HA -0.03 -0.02 0.41 -0.75 4.34 3.95 2dxpA1 ARG 145 HB2 -0.04 -0.00 0.14 -0.04 1.90 1.95 2dxpA1 ARG 145 HB3 -0.15 0.16 0.22 -0.04 1.80 1.98 2dxpA1 ARG 145 HG2 0.05 0.01 -0.16 -0.04 1.67 1.53 2dxpA1 ARG 145 HG3 0.03 -0.04 0.04 -0.04 1.67 1.65 2dxpA1 ARG 145 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.18 2dxpA1 ARG 145 HD3 0.07 0.00 -0.02 -0.04 3.22 3.22 2dxpA1 VAL 146 H -0.34 0.52 -0.30 -0.55 8.24 7.57 2dxpA1 VAL 146 HA 0.01 0.01 0.35 -0.75 4.13 3.75 2dxpA1 VAL 146 HB -0.45 0.07 0.12 -0.04 2.12 1.82 2dxpA1 VAL 146 HG13 -0.25 -0.00 -0.20 -0.04 0.97 0.48 2dxpA1 VAL 146 HG23 -1.38 0.03 -0.06 -0.04 0.95 -0.49 2dxpA1 GLU 147 H -0.10 0.56 -0.05 -0.55 8.60 8.47 2dxpA1 GLU 147 HA 0.00 0.07 0.36 -0.75 4.29 3.97 2dxpA1 GLU 147 HB2 -0.03 0.00 0.16 -0.04 2.09 2.18 2dxpA1 GLU 147 HB3 -0.03 0.05 0.20 -0.04 1.99 2.17 2dxpA1 GLU 147 HG2 0.00 0.02 -0.18 -0.04 2.34 2.13 2dxpA1 GLU 147 HG3 0.00 0.14 0.05 -0.04 2.34 2.49 2dxpA1 GLY 148 H -0.01 0.55 -0.26 -0.55 8.43 8.17 2dxpA1 GLY 148 HA2 0.02 -0.02 0.38 -0.51 4.01 3.87 2dxpA1 GLY 148 HA3 0.02 0.03 0.30 -0.51 4.01 3.84 2dxpA1 MET 149 H 0.11 0.44 -0.28 -0.55 8.47 8.21 2dxpA1 MET 149 HA 0.04 0.11 0.85 -0.75 4.52 4.77 2dxpA1 MET 149 HB2 0.19 0.08 0.13 -0.04 2.15 2.51 2dxpA1 MET 149 HB3 -0.07 -0.12 0.18 -0.04 2.03 1.98 2dxpA1 MET 149 HG2 0.00 -0.00 -0.09 -0.04 2.63 2.50 2dxpA1 MET 149 HG3 0.05 0.12 -0.03 -0.04 2.56 2.66 2dxpA1 MET 149 HE3 0.11 0.05 -0.03 -0.04 2.10 2.19 2dxpA1 ARG 150 H 0.10 0.45 -0.45 -0.55 8.46 8.01 2dxpA1 ARG 150 HA 0.24 0.07 0.35 -0.75 4.34 4.25 2dxpA1 ARG 150 HB2 0.07 0.27 0.19 -0.04 1.90 2.39 2dxpA1 ARG 150 HB3 0.06 -0.12 0.14 -0.04 1.80 1.85 2dxpA1 ARG 150 HG2 0.07 -0.06 -0.15 -0.04 1.67 1.49 2dxpA1 ARG 150 HG3 0.09 -0.03 0.01 -0.04 1.67 1.70 2dxpA1 ARG 150 HD2 0.03 0.04 0.03 -0.04 3.22 3.28 2dxpA1 ARG 150 HD3 0.03 -0.07 0.03 -0.04 3.22 3.17 2dxpA1 LYS 151 H 0.06 0.17 -0.05 -0.55 8.42 8.05 2dxpA1 LYS 151 HA 0.06 0.10 0.41 -0.75 4.32 4.13 2dxpA1 LYS 151 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 2dxpA1 LYS 151 HB3 0.02 0.02 -0.04 -0.04 1.79 1.75 2dxpA1 LYS 151 HG2 0.03 0.01 0.06 -0.04 1.46 1.51 2dxpA1 LYS 151 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2dxpA1 LYS 151 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2dxpA1 LYS 151 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2dxpA1 LYS 151 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2dxpA1 LYS 151 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 2dxpA1 SER 152 H 0.01 0.11 -0.35 -0.55 8.46 7.69 2dxpA1 SER 152 HA -0.06 0.03 0.40 -0.75 4.49 4.10 2dxpA1 SER 152 HB2 -0.10 -0.06 0.09 -0.04 3.95 3.85 2dxpA1 SER 152 HB3 -0.20 0.24 0.15 -0.04 3.93 4.08 2dxpA1 TRP 153 H 0.16 0.56 -0.08 -0.55 7.97 8.07 2dxpA1 TRP 153 HA 0.05 -0.01 0.44 -0.75 4.62 4.34 2dxpA1 TRP 153 HB2 0.07 0.18 0.16 -0.04 3.23 3.59 2dxpA1 TRP 153 HB3 0.06 -0.03 -0.04 -0.04 3.23 3.18 2dxpA1 TRP 153 HD1 0.04 0.16 -0.16 -0.04 7.22 7.21 2dxpA1 TRP 153 HE1 -0.01 -0.03 -0.07 -0.04 10.20 10.04 2dxpA1 TRP 153 HE3 0.03 0.03 0.00 -0.04 7.59 7.61 2dxpA1 TRP 153 HZ2 0.15 -0.05 -0.04 -0.04 7.44 7.46 2dxpA1 TRP 153 HZ3 0.10 -0.03 -0.02 -0.04 7.13 7.15 2dxpA1 TRP 153 HH2 0.26 -0.06 0.09 -0.04 7.19 7.43 2dxpA1 LEU 154 H 0.22 0.57 -0.05 -0.55 8.37 8.57 2dxpA1 LEU 154 HA 0.27 0.02 0.41 -0.75 4.35 4.30 2dxpA1 LEU 154 HB2 0.11 0.03 0.14 -0.04 1.64 1.88 2dxpA1 LEU 154 HB3 0.15 -0.03 0.02 -0.04 1.64 1.74 2dxpA1 LEU 154 HG 0.16 0.17 0.05 -0.04 1.64 1.97 2dxpA1 LEU 154 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.92 2dxpA1 LEU 154 HD23 0.19 0.01 -0.04 -0.04 0.89 1.02 2dxpA1 LYS 155 H 0.08 0.60 -0.17 -0.55 8.42 8.38 2dxpA1 LYS 155 HA 0.07 -0.02 0.38 -0.75 4.32 4.00 2dxpA1 LYS 155 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2dxpA1 LYS 155 HB3 -0.00 0.12 0.14 -0.04 1.79 2.00 2dxpA1 LYS 155 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 2dxpA1 LYS 155 HG3 -0.01 -0.09 -0.01 -0.04 1.46 1.32 2dxpA1 LYS 155 HD2 -0.02 -0.03 -0.17 -0.04 1.69 1.42 2dxpA1 LYS 155 HD3 0.01 0.15 -0.61 -0.04 1.68 1.19 2dxpA1 LYS 155 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dxpA1 LYS 155 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 2dxpA1 ASN 156 H 0.05 0.28 -0.33 -0.55 8.53 7.99 2dxpA1 ASN 156 HA 0.02 0.08 0.57 -0.75 4.76 4.67 2dxpA1 ASN 156 HB2 0.01 0.05 0.16 -0.04 2.88 3.06 2dxpA1 ASN 156 HB3 0.03 -0.08 -0.03 -0.04 2.79 2.67 2dxpA1 ASN 156 HD21 -0.18 -0.14 -0.02 -0.04 7.03 6.65 2dxpA1 ASN 156 HD22 -0.22 0.38 0.02 -0.04 7.74 7.88 2dxpA1 ILE 157 H 0.13 0.68 0.06 -0.55 8.25 8.56 2dxpA1 ILE 157 HA -0.04 -0.06 0.36 -0.75 4.18 3.69 2dxpA1 ILE 157 HB -0.01 0.01 0.12 -0.04 1.89 1.98 2dxpA1 ILE 157 HG12 -0.05 -0.07 -0.02 -0.04 1.49 1.31 2dxpA1 ILE 157 HG13 0.19 0.17 0.03 -0.04 1.21 1.56 2dxpA1 ILE 157 HG23 -0.65 -0.02 -0.26 -0.04 0.93 -0.04 2dxpA1 ILE 157 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 2dxpA1 TYR 158 H 0.19 0.46 -0.27 -0.55 8.29 8.12 2dxpA1 TYR 158 HA 0.01 0.18 0.60 -0.75 4.56 4.59 2dxpA1 TYR 158 HB2 0.01 0.08 0.05 -0.04 3.06 3.16 2dxpA1 TYR 158 HB3 0.00 -0.06 0.03 -0.04 2.98 2.92 2dxpA1 TYR 158 HD2 0.01 0.13 0.02 -0.04 7.15 7.26 2dxpA1 TYR 158 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74