============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 21 1.040 30.243 28.039 13.937 -99.200 -91.000 TRP6 21 1.020 27.932 28.496 13.760 -99.200 -91.000 PHE 28 1.000 33.536 27.935 21.292 -99.200 -91.000 TYR 30 0.840 30.796 38.534 22.210 -99.200 -91.000 PHE 31 1.000 28.787 30.850 25.419 -99.200 -91.000 TRP 54 1.040 25.555 18.682 30.559 -99.200 -91.000 TRP6 54 1.020 26.582 20.203 32.049 -99.200 -91.000 PHE 55 1.000 24.539 14.635 28.124 -99.200 -91.000 HIS 84 0.900 26.919 24.502 39.119 -99.200 -91.000 PHE 85 1.000 20.586 25.273 41.359 -99.200 -91.000 TRP 110 1.040 24.435 35.546 30.498 -99.200 -91.000 TRP6 110 1.020 24.722 36.954 28.627 -99.200 -91.000 TYR 118 0.840 19.330 30.029 21.763 -99.200 -91.000 HIS 124 0.900 9.339 34.611 30.416 -99.200 -91.000 HIS 127 0.900 15.383 44.656 29.486 -99.200 -91.000 PHE 131 1.000 24.247 40.514 24.919 -99.200 -91.000 PHE 139 1.000 29.941 27.568 8.018 -99.200 -91.000 PHE 144 1.000 17.464 24.971 10.000 -99.200 -91.000 PHE 145 1.000 17.969 32.801 17.485 -99.200 -91.000 TYR 153 0.840 13.403 40.321 20.441 -99.200 -91.000 TYR 159 0.840 25.454 45.720 25.706 -99.200 -91.000 TYR 174 0.840 33.780 36.128 14.249 -99.200 -91.000 PHE 176 1.000 31.434 39.435 18.493 -99.200 -91.000 TYR 179 0.840 18.990 41.823 16.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhfA1 LEU 4 HA -0.22 -0.07 0.43 -0.75 4.35 3.74 2dhfA1 LEU 4 HB2 -0.10 -0.02 -0.13 -0.04 1.64 1.35 2dhfA1 LEU 4 HB3 -0.12 -0.06 0.05 -0.04 1.64 1.47 2dhfA1 LEU 4 HG -0.10 -0.03 -0.01 -0.04 1.64 1.46 2dhfA1 LEU 4 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 2dhfA1 LEU 4 HD23 -0.18 -0.03 -0.10 -0.04 0.89 0.54 2dhfA1 ASN 5 H -0.42 0.59 0.33 -0.55 8.53 8.49 2dhfA1 ASN 5 HA -0.15 0.25 0.95 -0.75 4.76 5.05 2dhfA1 ASN 5 HB2 -1.77 0.07 0.15 -0.04 2.88 1.29 2dhfA1 ASN 5 HB3 -1.23 -0.03 0.03 -0.04 2.79 1.52 2dhfA1 ASN 5 HD21 -0.36 -0.03 -0.04 -0.04 7.03 6.55 2dhfA1 ASN 5 HD22 -1.34 0.01 -0.05 -0.04 7.74 6.32 2dhfA1 CYS 6 H 0.13 0.65 0.47 -0.55 8.50 9.20 2dhfA1 CYS 6 HA 0.29 0.14 0.99 -0.75 4.58 5.24 2dhfA1 CYS 6 HB2 0.18 -0.02 0.13 -0.04 2.97 3.22 2dhfA1 CYS 6 HB3 0.24 -0.06 -0.01 -0.04 2.97 3.10 2dhfA1 ILE 7 H 0.45 0.67 0.31 -0.55 8.25 9.14 2dhfA1 ILE 7 HA 0.31 0.25 1.01 -0.75 4.18 4.98 2dhfA1 ILE 7 HB 0.43 0.02 -0.08 -0.04 1.89 2.22 2dhfA1 ILE 7 HG12 0.32 -0.06 -0.12 -0.04 1.49 1.60 2dhfA1 ILE 7 HG13 0.35 0.14 0.18 -0.04 1.21 1.84 2dhfA1 ILE 7 HG23 0.13 -0.00 -0.03 -0.04 0.93 0.99 2dhfA1 ILE 7 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 2dhfA1 VAL 8 H 0.09 0.69 0.31 -0.55 8.24 8.78 2dhfA1 VAL 8 HA 0.10 0.14 0.78 -0.75 4.13 4.39 2dhfA1 VAL 8 HB -0.74 0.00 -0.35 -0.04 2.12 0.98 2dhfA1 VAL 8 HG13 -0.94 -0.00 -0.23 -0.04 0.97 -0.24 2dhfA1 VAL 8 HG23 -0.29 0.02 -0.11 -0.04 0.95 0.53 2dhfA1 ALA 9 H 0.06 0.28 0.18 -0.55 8.40 8.38 2dhfA1 ALA 9 HA -0.09 0.09 0.87 -0.75 4.34 4.46 2dhfA1 ALA 9 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 2dhfA1 VAL 10 H -0.15 0.75 0.35 -0.55 8.24 8.63 2dhfA1 VAL 10 HA 0.26 0.28 0.95 -0.75 4.13 4.87 2dhfA1 VAL 10 HB 0.11 -0.01 -0.03 -0.04 2.12 2.15 2dhfA1 VAL 10 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.62 2dhfA1 VAL 10 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.75 2dhfA1 SER 11 H 0.32 0.45 0.25 -0.55 8.46 8.93 2dhfA1 SER 11 HA 0.02 0.34 0.83 -0.75 4.49 4.93 2dhfA1 SER 11 HB2 0.36 0.05 0.29 -0.04 3.95 4.61 2dhfA1 SER 11 HB3 0.59 0.08 0.09 -0.04 3.93 4.65 2dhfA1 GLN 12 H 0.10 0.46 0.29 -0.55 8.47 8.77 2dhfA1 GLN 12 HA 0.04 0.09 0.30 -0.75 4.36 4.04 2dhfA1 GLN 12 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 2dhfA1 GLN 12 HB3 0.03 -0.07 -0.12 -0.04 2.02 1.83 2dhfA1 GLN 12 HG2 0.01 0.01 -0.07 -0.04 2.40 2.31 2dhfA1 GLN 12 HG3 0.02 0.04 0.06 -0.04 2.39 2.46 2dhfA1 GLN 12 HE21 -0.02 0.10 -0.13 -0.04 6.97 6.88 2dhfA1 GLN 12 HE22 -0.02 -0.12 -0.09 -0.04 7.69 7.42 2dhfA1 ASN 13 H 0.15 -0.01 -0.41 -0.55 8.53 7.71 2dhfA1 ASN 13 HA 0.09 0.22 0.71 -0.75 4.76 5.02 2dhfA1 ASN 13 HB2 0.13 0.05 0.17 -0.04 2.88 3.19 2dhfA1 ASN 13 HB3 0.09 -0.01 0.03 -0.04 2.79 2.86 2dhfA1 ASN 13 HD21 0.21 0.42 0.27 -0.04 7.03 7.89 2dhfA1 ASN 13 HD22 0.23 -0.01 0.08 -0.04 7.74 8.00 2dhfA1 MET 14 H 0.17 1.13 -0.09 -0.55 8.47 9.12 2dhfA1 MET 14 HA 0.19 0.11 0.29 -0.75 4.52 4.36 2dhfA1 MET 14 HB2 0.20 0.18 0.21 -0.04 2.15 2.70 2dhfA1 MET 14 HB3 0.25 -0.02 0.24 -0.04 2.03 2.46 2dhfA1 MET 14 HG2 0.09 0.00 -0.40 -0.04 2.63 2.28 2dhfA1 MET 14 HG3 0.08 -0.02 -0.12 -0.04 2.56 2.47 2dhfA1 MET 14 HE3 0.10 -0.02 -0.11 -0.04 2.10 2.03 2dhfA1 GLY 15 H 0.30 -0.04 -0.25 -0.55 8.43 7.88 2dhfA1 GLY 15 HA2 0.08 0.19 0.68 -0.51 4.01 4.45 2dhfA1 GLY 15 HA3 0.15 0.01 0.29 -0.51 4.01 3.95 2dhfA1 ILE 16 H -0.06 0.64 0.50 -0.55 8.25 8.78 2dhfA1 ILE 16 HA 0.16 0.29 0.97 -0.75 4.18 4.85 2dhfA1 ILE 16 HB 0.13 0.04 0.12 -0.04 1.89 2.13 2dhfA1 ILE 16 HG12 0.10 0.01 -0.35 -0.04 1.49 1.20 2dhfA1 ILE 16 HG13 0.02 -0.05 -0.26 -0.04 1.21 0.88 2dhfA1 ILE 16 HG23 0.18 0.06 -0.17 -0.04 0.93 0.96 2dhfA1 ILE 16 HD13 0.31 -0.03 -0.15 -0.04 0.88 0.96 2dhfA1 GLY 17 H -0.17 0.19 0.38 -0.55 8.43 8.28 2dhfA1 GLY 17 HA2 -0.28 0.43 0.82 -0.51 4.01 4.47 2dhfA1 GLY 17 HA3 -0.15 -0.06 0.27 -0.51 4.01 3.55 2dhfA1 LYS 18 H -0.19 0.69 0.24 -0.55 8.42 8.60 2dhfA1 LYS 18 HA -0.11 -0.10 0.80 -0.75 4.32 4.16 2dhfA1 LYS 18 HB2 -0.09 0.24 0.23 -0.04 1.87 2.21 2dhfA1 LYS 18 HB3 -0.14 0.10 0.07 -0.04 1.79 1.78 2dhfA1 LYS 18 HG2 -0.06 0.04 -0.15 -0.04 1.46 1.26 2dhfA1 LYS 18 HG3 -0.06 -0.07 -0.33 -0.04 1.46 0.97 2dhfA1 LYS 18 HD2 -0.01 0.58 0.02 -0.04 1.69 2.24 2dhfA1 LYS 18 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 2dhfA1 LYS 18 HE2 -0.04 -0.13 -0.02 -0.04 2.99 2.76 2dhfA1 LYS 18 HE3 -0.01 -0.03 -0.26 -0.04 2.99 2.64 2dhfA1 ASN 19 H -0.07 0.13 0.13 -0.55 8.53 8.17 2dhfA1 ASN 19 HA -0.04 0.04 0.32 -0.75 4.76 4.32 2dhfA1 ASN 19 HB2 -0.06 0.22 -0.26 -0.04 2.88 2.74 2dhfA1 ASN 19 HB3 -0.04 0.05 0.18 -0.04 2.79 2.94 2dhfA1 ASN 19 HD21 -0.02 0.01 0.02 -0.04 7.03 7.01 2dhfA1 ASN 19 HD22 -0.02 0.00 0.08 -0.04 7.74 7.76 2dhfA1 GLY 20 H -0.08 -0.14 -0.51 -0.55 8.43 7.16 2dhfA1 GLY 20 HA2 -0.05 -0.09 0.19 -0.51 4.01 3.55 2dhfA1 GLY 20 HA3 -0.03 0.17 0.56 -0.51 4.01 4.19 2dhfA1 ASP 21 H -0.13 0.23 -0.17 -0.55 8.40 7.79 2dhfA1 ASP 21 HA -0.14 0.21 0.79 -0.75 4.63 4.74 2dhfA1 ASP 21 HB2 -0.13 0.08 -0.02 -0.04 2.71 2.60 2dhfA1 ASP 21 HB3 -0.16 0.03 0.13 -0.04 2.70 2.66 2dhfA1 LEU 22 H -0.28 0.14 0.15 -0.55 8.37 7.84 2dhfA1 LEU 22 HA -0.98 0.14 0.49 -0.75 4.35 3.24 2dhfA1 LEU 22 HB2 -0.43 0.04 0.16 -0.04 1.64 1.38 2dhfA1 LEU 22 HB3 -1.23 -0.01 0.08 -0.04 1.64 0.43 2dhfA1 LEU 22 HG -0.19 0.02 0.10 -0.04 1.64 1.52 2dhfA1 LEU 22 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 2dhfA1 LEU 22 HD23 -0.39 0.00 0.04 -0.04 0.89 0.49 2dhfA1 PRO 23 HA -0.25 0.15 0.48 -0.51 4.44 4.30 2dhfA1 PRO 23 HB2 0.02 -0.04 -0.30 -0.04 2.28 1.92 2dhfA1 PRO 23 HB3 -0.08 0.16 -0.19 -0.04 2.02 1.87 2dhfA1 PRO 23 HG2 -0.19 0.03 -0.27 -0.04 2.03 1.56 2dhfA1 PRO 23 HG3 -0.32 -0.13 -0.37 -0.04 2.03 1.17 2dhfA1 PRO 23 HD2 -3.21 0.09 0.04 -0.04 3.68 0.55 2dhfA1 PRO 23 HD3 -1.14 0.28 0.00 -0.04 3.65 2.74 2dhfA1 TRP 24 H -1.39 0.02 -0.35 -0.55 7.97 5.70 2dhfA1 TRP 24 HA -0.69 0.19 0.73 -0.75 4.62 4.08 2dhfA1 TRP 24 HB2 -0.55 0.16 -0.06 -0.04 3.23 2.74 2dhfA1 TRP 24 HB3 -1.61 -0.03 -0.10 -0.04 3.23 1.45 2dhfA1 TRP 24 HD1 -0.28 0.18 -0.31 -0.04 7.22 6.77 2dhfA1 TRP 24 HE1 -0.34 -0.03 -0.07 -0.04 10.20 9.71 2dhfA1 TRP 24 HE3 -0.49 -0.01 -0.22 -0.04 7.59 6.83 2dhfA1 TRP 24 HZ2 -0.20 0.01 -0.03 -0.04 7.44 7.17 2dhfA1 TRP 24 HZ3 -0.05 -0.03 -0.09 -0.04 7.13 6.93 2dhfA1 TRP 24 HH2 -0.10 0.35 -0.05 -0.04 7.19 7.35 2dhfA1 PRO 25 HA 0.01 0.12 0.40 -0.51 4.44 4.46 2dhfA1 PRO 25 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 2dhfA1 PRO 25 HB3 0.05 0.01 0.06 -0.04 2.02 2.11 2dhfA1 PRO 25 HG2 0.10 0.03 -0.04 -0.04 2.03 2.08 2dhfA1 PRO 25 HG3 0.12 0.04 0.03 -0.04 2.03 2.19 2dhfA1 PRO 25 HD2 0.05 0.06 0.12 -0.04 3.68 3.87 2dhfA1 PRO 25 HD3 0.12 0.16 0.14 -0.04 3.65 4.02 2dhfA1 PRO 26 HA 0.19 0.04 0.29 -0.51 4.44 4.45 2dhfA1 PRO 26 HB2 0.09 -0.04 0.07 -0.04 2.28 2.36 2dhfA1 PRO 26 HB3 0.16 0.03 -0.06 -0.04 2.02 2.11 2dhfA1 PRO 26 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 2dhfA1 PRO 26 HG3 0.06 0.08 0.07 -0.04 2.03 2.21 2dhfA1 PRO 26 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 2dhfA1 PRO 26 HD3 0.02 0.22 0.19 -0.04 3.65 4.04 2dhfA1 LEU 27 H 0.04 0.22 0.07 -0.55 8.37 8.15 2dhfA1 LEU 27 HA 0.04 0.10 0.71 -0.75 4.35 4.44 2dhfA1 LEU 27 HB2 -0.30 -0.04 0.14 -0.04 1.64 1.40 2dhfA1 LEU 27 HB3 -0.19 -0.05 0.06 -0.04 1.64 1.41 2dhfA1 LEU 27 HG -0.02 0.19 -0.21 -0.04 1.64 1.56 2dhfA1 LEU 27 HD13 -0.59 0.00 -0.10 -0.04 0.93 0.19 2dhfA1 LEU 27 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 2dhfA1 ARG 28 H 0.10 0.28 0.10 -0.55 8.46 8.39 2dhfA1 ARG 28 HA 0.27 0.17 0.56 -0.75 4.34 4.59 2dhfA1 ARG 28 HB2 0.11 0.08 0.09 -0.04 1.90 2.14 2dhfA1 ARG 28 HB3 0.10 0.05 0.08 -0.04 1.80 2.00 2dhfA1 ARG 28 HG2 0.10 -0.01 -0.33 -0.04 1.67 1.39 2dhfA1 ARG 28 HG3 0.06 0.06 -0.02 -0.04 1.67 1.73 2dhfA1 ARG 28 HD2 0.07 -0.00 0.05 -0.04 3.22 3.30 2dhfA1 ARG 28 HD3 0.08 -0.06 -0.04 -0.04 3.22 3.17 2dhfA1 ASN 29 H 0.12 0.09 -0.12 -0.55 8.53 8.07 2dhfA1 ASN 29 HA 0.15 0.19 0.64 -0.75 4.76 4.99 2dhfA1 ASN 29 HB2 0.21 -0.01 0.03 -0.04 2.88 3.06 2dhfA1 ASN 29 HB3 0.20 0.08 0.01 -0.04 2.79 3.05 2dhfA1 ASN 29 HD21 0.07 0.04 0.02 -0.04 7.03 7.12 2dhfA1 ASN 29 HD22 0.10 0.05 0.03 -0.04 7.74 7.87 2dhfA1 GLU 30 H 0.02 0.02 -0.30 -0.55 8.60 7.80 2dhfA1 GLU 30 HA 0.15 0.14 0.40 -0.75 4.29 4.22 2dhfA1 GLU 30 HB2 -0.51 -0.07 0.03 -0.04 2.09 1.49 2dhfA1 GLU 30 HB3 -0.37 0.13 -0.07 -0.04 1.99 1.64 2dhfA1 GLU 30 HG2 -0.35 0.00 -0.05 -0.04 2.34 1.90 2dhfA1 GLU 30 HG3 -0.68 0.02 -0.09 -0.04 2.34 1.55 2dhfA1 PHE 31 H 0.09 0.20 -0.35 -0.55 8.34 7.73 2dhfA1 PHE 31 HA 0.06 0.10 0.35 -0.75 4.62 4.39 2dhfA1 PHE 31 HB2 0.03 -0.00 0.15 -0.04 3.15 3.28 2dhfA1 PHE 31 HB3 0.04 0.06 -0.20 -0.04 3.06 2.92 2dhfA1 PHE 31 HD2 -0.03 -0.02 -0.04 -0.04 7.28 7.16 2dhfA1 PHE 31 HE2 -0.18 0.01 -0.02 -0.04 7.38 7.15 2dhfA1 PHE 31 HZ -0.12 0.04 0.00 -0.04 7.32 7.20 2dhfA1 ARG 32 H 0.24 0.20 -0.36 -0.55 8.46 7.99 2dhfA1 ARG 32 HA 0.13 0.09 0.46 -0.75 4.34 4.27 2dhfA1 ARG 32 HB2 0.13 0.18 0.21 -0.04 1.90 2.38 2dhfA1 ARG 32 HB3 0.15 0.00 0.19 -0.04 1.80 2.10 2dhfA1 ARG 32 HG2 0.06 0.01 0.03 -0.04 1.67 1.74 2dhfA1 ARG 32 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 2dhfA1 ARG 32 HD2 0.06 0.01 -0.03 -0.04 3.22 3.22 2dhfA1 ARG 32 HD3 0.10 -0.04 0.02 -0.04 3.22 3.25 2dhfA1 TYR 33 H 0.27 0.42 -0.29 -0.55 8.29 8.14 2dhfA1 TYR 33 HA -0.06 0.05 0.34 -0.75 4.56 4.13 2dhfA1 TYR 33 HB2 -0.06 0.01 0.10 -0.04 3.06 3.07 2dhfA1 TYR 33 HB3 0.05 0.13 0.12 -0.04 2.98 3.24 2dhfA1 TYR 33 HD2 -0.21 0.04 -0.12 -0.04 7.15 6.82 2dhfA1 TYR 33 HE2 -0.21 0.02 -0.12 -0.04 6.85 6.49 2dhfA1 PHE 34 H 0.36 0.43 -0.21 -0.55 8.34 8.36 2dhfA1 PHE 34 HA -0.18 0.02 0.39 -0.75 4.62 4.09 2dhfA1 PHE 34 HB2 0.06 -0.03 0.03 -0.04 3.15 3.17 2dhfA1 PHE 34 HB3 0.11 0.07 0.08 -0.04 3.06 3.28 2dhfA1 PHE 34 HD2 0.04 0.03 -0.22 -0.04 7.28 7.09 2dhfA1 PHE 34 HE2 0.02 0.03 -0.05 -0.04 7.38 7.33 2dhfA1 PHE 34 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 2dhfA1 GLN 35 H 0.17 0.31 -0.60 -0.55 8.47 7.80 2dhfA1 GLN 35 HA -0.12 0.05 0.49 -0.75 4.36 4.03 2dhfA1 GLN 35 HB2 0.16 -0.05 0.06 -0.04 2.15 2.28 2dhfA1 GLN 35 HB3 0.12 0.08 0.21 -0.04 2.02 2.38 2dhfA1 GLN 35 HG2 -0.04 0.04 -0.32 -0.04 2.40 2.04 2dhfA1 GLN 35 HG3 -0.03 -0.00 0.04 -0.04 2.39 2.36 2dhfA1 GLN 35 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 2dhfA1 GLN 35 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2dhfA1 ARG 36 H -0.17 0.28 -0.20 -0.55 8.46 7.82 2dhfA1 ARG 36 HA -0.16 0.03 0.52 -0.75 4.34 3.97 2dhfA1 ARG 36 HB2 -0.09 0.01 0.06 -0.04 1.90 1.84 2dhfA1 ARG 36 HB3 -0.24 0.06 0.19 -0.04 1.80 1.77 2dhfA1 ARG 36 HG2 -0.14 0.01 -0.09 -0.04 1.67 1.41 2dhfA1 ARG 36 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.53 2dhfA1 ARG 36 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.10 2dhfA1 ARG 36 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.06 2dhfA1 MET 37 H -0.62 0.65 0.06 -0.55 8.47 8.01 2dhfA1 MET 37 HA -0.44 0.06 0.42 -0.75 4.52 3.80 2dhfA1 MET 37 HB2 -1.04 -0.01 0.08 -0.04 2.15 1.13 2dhfA1 MET 37 HB3 -0.92 -0.00 -0.05 -0.04 2.03 1.02 2dhfA1 MET 37 HG2 -1.25 0.32 0.09 -0.04 2.63 1.76 2dhfA1 MET 37 HG3 -1.03 -0.07 -0.05 -0.04 2.56 1.37 2dhfA1 MET 37 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.98 2dhfA1 THR 38 H -1.13 0.42 -0.15 -0.55 8.28 6.88 2dhfA1 THR 38 HA -2.37 0.05 0.31 -0.75 4.39 1.62 2dhfA1 THR 38 HB -0.87 -0.06 -0.04 -0.04 4.32 3.30 2dhfA1 THR 38 HG23 -1.57 -0.02 -0.01 -0.04 1.22 -0.42 2dhfA1 THR 39 H -0.45 0.11 -0.71 -0.55 8.28 6.67 2dhfA1 THR 39 HA -0.18 0.15 0.86 -0.75 4.39 4.47 2dhfA1 THR 39 HB -0.13 -0.09 0.08 -0.04 4.32 4.14 2dhfA1 THR 39 HG23 -0.08 -0.03 0.00 -0.04 1.22 1.07 2dhfA1 THR 40 H -0.18 0.42 0.08 -0.55 8.28 8.05 2dhfA1 THR 40 HA -0.04 -0.10 0.39 -0.75 4.39 3.88 2dhfA1 THR 40 HB -0.07 0.07 0.13 -0.04 4.32 4.41 2dhfA1 THR 40 HG23 0.01 -0.04 -0.22 -0.04 1.22 0.93 2dhfA1 SER 41 H -0.00 0.11 0.26 -0.55 8.46 8.28 2dhfA1 SER 41 HA 0.06 0.01 0.69 -0.75 4.49 4.50 2dhfA1 SER 41 HB2 0.03 -0.14 -0.04 -0.04 3.95 3.76 2dhfA1 SER 41 HB3 0.01 0.11 0.20 -0.04 3.93 4.21 2dhfA1 SER 42 H 0.05 0.10 0.12 -0.55 8.46 8.18 2dhfA1 SER 42 HA 0.03 0.12 0.52 -0.75 4.49 4.41 2dhfA1 SER 42 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.90 2dhfA1 SER 42 HB3 0.05 0.03 0.04 -0.04 3.93 4.02 2dhfA1 VAL 43 H 0.02 0.02 -0.04 -0.55 8.24 7.69 2dhfA1 VAL 43 HA 0.01 0.07 0.60 -0.75 4.13 4.07 2dhfA1 VAL 43 HB 0.02 -0.02 -0.06 -0.04 2.12 2.02 2dhfA1 VAL 43 HG13 0.01 0.06 -0.15 -0.04 0.97 0.85 2dhfA1 VAL 43 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.90 2dhfA1 GLU 44 H 0.01 0.11 0.15 -0.55 8.60 8.32 2dhfA1 GLU 44 HA 0.01 0.07 0.44 -0.75 4.29 4.05 2dhfA1 GLU 44 HB2 0.01 0.03 0.02 -0.04 2.09 2.11 2dhfA1 GLU 44 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 2dhfA1 GLU 44 HG2 0.01 0.04 0.11 -0.04 2.34 2.46 2dhfA1 GLU 44 HG3 0.01 -0.03 0.18 -0.04 2.34 2.46 2dhfA1 GLY 45 H 0.01 0.15 0.21 -0.55 8.43 8.25 2dhfA1 GLY 45 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 2dhfA1 GLY 45 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 2dhfA1 LYS 46 H 0.01 0.19 -0.50 -0.55 8.42 7.57 2dhfA1 LYS 46 HA 0.01 0.28 0.69 -0.75 4.32 4.56 2dhfA1 LYS 46 HB2 0.01 -0.15 -0.18 -0.04 1.87 1.52 2dhfA1 LYS 46 HB3 0.01 -0.01 -0.37 -0.04 1.79 1.39 2dhfA1 LYS 46 HG2 0.01 0.10 -0.29 -0.04 1.46 1.24 2dhfA1 LYS 46 HG3 0.01 -0.12 -0.23 -0.04 1.46 1.08 2dhfA1 LYS 46 HD2 0.01 -0.00 -0.88 -0.04 1.69 0.78 2dhfA1 LYS 46 HD3 0.01 0.04 -0.69 -0.04 1.68 1.00 2dhfA1 LYS 46 HE2 0.01 -0.10 -0.08 -0.04 2.99 2.78 2dhfA1 LYS 46 HE3 0.01 -0.17 -0.08 -0.04 2.99 2.71 2dhfA1 GLN 47 H 0.01 0.71 0.32 -0.55 8.47 8.98 2dhfA1 GLN 47 HA 0.01 0.18 0.94 -0.75 4.36 4.74 2dhfA1 GLN 47 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 2dhfA1 GLN 47 HB3 0.00 -0.00 -0.03 -0.04 2.02 1.94 2dhfA1 GLN 47 HG2 -0.01 0.24 0.09 -0.04 2.40 2.68 2dhfA1 GLN 47 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 2dhfA1 GLN 47 HE21 0.02 -0.08 -0.06 -0.04 6.97 6.81 2dhfA1 GLN 47 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 2dhfA1 ASN 48 H 0.02 0.30 0.29 -0.55 8.53 8.59 2dhfA1 ASN 48 HA 0.08 0.06 0.92 -0.75 4.76 5.06 2dhfA1 ASN 48 HB2 0.07 0.24 0.15 -0.04 2.88 3.30 2dhfA1 ASN 48 HB3 0.34 0.12 0.14 -0.04 2.79 3.35 2dhfA1 ASN 48 HD21 0.12 0.40 -0.49 -0.04 7.03 7.02 2dhfA1 ASN 48 HD22 0.02 0.19 -0.60 -0.04 7.74 7.31 2dhfA1 LEU 49 H 0.08 0.58 0.40 -0.55 8.37 8.88 2dhfA1 LEU 49 HA 0.02 0.24 1.05 -0.75 4.35 4.90 2dhfA1 LEU 49 HB2 -0.02 -0.00 -0.02 -0.04 1.64 1.56 2dhfA1 LEU 49 HB3 -0.00 -0.04 0.14 -0.04 1.64 1.70 2dhfA1 LEU 49 HG 0.00 0.18 -0.19 -0.04 1.64 1.58 2dhfA1 LEU 49 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 2dhfA1 LEU 49 HD23 -0.06 -0.04 -0.16 -0.04 0.89 0.59 2dhfA1 VAL 50 H 0.05 0.72 0.39 -0.55 8.24 8.85 2dhfA1 VAL 50 HA 0.17 0.36 1.03 -0.75 4.13 4.93 2dhfA1 VAL 50 HB 0.13 -0.02 0.05 -0.04 2.12 2.24 2dhfA1 VAL 50 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 2dhfA1 VAL 50 HG23 0.11 0.02 -0.02 -0.04 0.95 1.01 2dhfA1 ILE 51 H 0.11 0.61 0.49 -0.55 8.25 8.91 2dhfA1 ILE 51 HA 0.03 0.18 0.72 -0.75 4.18 4.36 2dhfA1 ILE 51 HB 0.03 -0.01 0.02 -0.04 1.89 1.89 2dhfA1 ILE 51 HG12 -0.01 0.01 -0.27 -0.04 1.49 1.18 2dhfA1 ILE 51 HG13 0.02 0.09 -0.42 -0.04 1.21 0.85 2dhfA1 ILE 51 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.66 2dhfA1 ILE 51 HD13 -0.04 -0.00 -0.19 -0.04 0.88 0.60 2dhfA1 MET 52 H 0.02 0.32 0.26 -0.55 8.47 8.52 2dhfA1 MET 52 HA -0.01 0.25 0.70 -0.75 4.52 4.71 2dhfA1 MET 52 HB2 0.08 -0.06 -0.08 -0.04 2.15 2.05 2dhfA1 MET 52 HB3 0.11 0.12 -0.34 -0.04 2.03 1.88 2dhfA1 MET 52 HG2 0.11 0.18 -0.03 -0.04 2.63 2.85 2dhfA1 MET 52 HG3 0.13 -0.01 -0.25 -0.04 2.56 2.40 2dhfA1 MET 52 HE3 0.25 0.00 -0.14 -0.04 2.10 2.17 2dhfA1 GLY 53 H -0.02 0.32 0.40 -0.55 8.43 8.59 2dhfA1 GLY 53 HA2 -0.01 0.32 0.77 -0.51 4.01 4.58 2dhfA1 GLY 53 HA3 -0.00 -0.15 0.46 -0.51 4.01 3.81 2dhfA1 LYS 54 H 0.01 0.24 0.30 -0.55 8.42 8.42 2dhfA1 LYS 54 HA -0.06 0.17 0.38 -0.75 4.32 4.05 2dhfA1 LYS 54 HB2 0.03 0.04 0.27 -0.04 1.87 2.17 2dhfA1 LYS 54 HB3 0.09 -0.08 0.19 -0.04 1.79 1.95 2dhfA1 LYS 54 HG2 0.24 0.05 0.05 -0.04 1.46 1.76 2dhfA1 LYS 54 HG3 0.10 0.03 0.08 -0.04 1.46 1.63 2dhfA1 LYS 54 HD2 0.14 -0.05 0.03 -0.04 1.69 1.76 2dhfA1 LYS 54 HD3 0.28 0.06 -0.01 -0.04 1.68 1.97 2dhfA1 LYS 54 HE2 0.14 0.06 0.03 -0.04 2.99 3.18 2dhfA1 LYS 54 HE3 0.08 -0.10 0.08 -0.04 2.99 3.01 2dhfA1 LYS 55 H 0.07 0.02 -0.10 -0.55 8.42 7.86 2dhfA1 LYS 55 HA 0.20 0.15 0.36 -0.75 4.32 4.28 2dhfA1 LYS 55 HB2 0.04 -0.05 -0.05 -0.04 1.87 1.77 2dhfA1 LYS 55 HB3 0.06 0.10 0.05 -0.04 1.79 1.96 2dhfA1 LYS 55 HG2 0.07 -0.12 0.11 -0.04 1.46 1.48 2dhfA1 LYS 55 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 2dhfA1 LYS 55 HD2 0.05 0.03 0.01 -0.04 1.69 1.73 2dhfA1 LYS 55 HD3 0.10 0.08 0.02 -0.04 1.68 1.84 2dhfA1 LYS 55 HE2 0.08 -0.10 0.04 -0.04 2.99 2.97 2dhfA1 LYS 55 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 2dhfA1 THR 56 H 0.06 0.08 -0.29 -0.55 8.28 7.58 2dhfA1 THR 56 HA 0.02 0.17 0.56 -0.75 4.39 4.39 2dhfA1 THR 56 HB 0.05 0.08 -0.25 -0.04 4.32 4.16 2dhfA1 THR 56 HG23 0.03 0.08 -0.09 -0.04 1.22 1.20 2dhfA1 TRP 57 H 0.15 0.23 -0.41 -0.55 7.97 7.39 2dhfA1 TRP 57 HA -0.09 0.13 0.58 -0.75 4.62 4.49 2dhfA1 TRP 57 HB2 -0.17 0.01 -0.02 -0.04 3.23 3.00 2dhfA1 TRP 57 HB3 -0.39 0.11 0.14 -0.04 3.23 3.04 2dhfA1 TRP 57 HD1 -1.71 -0.05 -0.14 -0.04 7.22 5.28 2dhfA1 TRP 57 HE1 -0.20 -0.04 -0.14 -0.04 10.20 9.78 2dhfA1 TRP 57 HE3 -0.05 -0.01 -0.05 -0.04 7.59 7.44 2dhfA1 TRP 57 HZ2 -0.04 0.12 -0.14 -0.04 7.44 7.34 2dhfA1 TRP 57 HZ3 0.02 -0.06 -0.01 -0.04 7.13 7.04 2dhfA1 TRP 57 HH2 0.01 0.07 -0.24 -0.04 7.19 6.99 2dhfA1 PHE 58 H 0.08 0.32 0.02 -0.55 8.34 8.21 2dhfA1 PHE 58 HA -0.14 0.11 0.49 -0.75 4.62 4.32 2dhfA1 PHE 58 HB2 0.06 -0.03 0.14 -0.04 3.15 3.27 2dhfA1 PHE 58 HB3 0.01 -0.00 0.09 -0.04 3.06 3.11 2dhfA1 PHE 58 HD2 0.08 0.00 -0.01 -0.04 7.28 7.31 2dhfA1 PHE 58 HE2 0.17 -0.04 0.00 -0.04 7.38 7.47 2dhfA1 PHE 58 HZ 0.14 -0.04 0.03 -0.04 7.32 7.41 2dhfA1 SER 59 H 0.03 0.09 -0.56 -0.55 8.46 7.47 2dhfA1 SER 59 HA -0.02 0.07 0.48 -0.75 4.49 4.26 2dhfA1 SER 59 HB2 -0.05 0.08 0.21 -0.04 3.95 4.15 2dhfA1 SER 59 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 2dhfA1 ILE 60 H -0.21 0.35 -0.61 -0.55 8.25 7.23 2dhfA1 ILE 60 HA -0.15 0.07 0.60 -0.75 4.18 3.95 2dhfA1 ILE 60 HB -0.41 -0.01 -0.23 -0.04 1.89 1.20 2dhfA1 ILE 60 HG12 -0.23 0.03 0.01 -0.04 1.49 1.25 2dhfA1 ILE 60 HG13 -0.49 -0.08 0.03 -0.04 1.21 0.64 2dhfA1 ILE 60 HG23 -0.21 0.01 -0.26 -0.04 0.93 0.43 2dhfA1 ILE 60 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.71 2dhfA1 PRO 61 HA -0.11 0.02 0.36 -0.51 4.44 4.20 2dhfA1 PRO 61 HB2 -0.15 -0.02 0.04 -0.04 2.28 2.11 2dhfA1 PRO 61 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 2dhfA1 PRO 61 HG2 -0.23 0.02 0.05 -0.04 2.03 1.83 2dhfA1 PRO 61 HG3 -0.14 0.05 0.07 -0.04 2.03 1.97 2dhfA1 PRO 61 HD2 -0.21 0.08 0.11 -0.04 3.68 3.63 2dhfA1 PRO 61 HD3 -0.16 0.25 0.22 -0.04 3.65 3.92 2dhfA1 GLU 62 H -0.10 0.14 0.22 -0.55 8.60 8.31 2dhfA1 GLU 62 HA -0.17 0.17 0.38 -0.75 4.29 3.91 2dhfA1 GLU 62 HB2 -0.05 0.07 0.17 -0.04 2.09 2.24 2dhfA1 GLU 62 HB3 -0.06 -0.07 0.16 -0.04 1.99 1.98 2dhfA1 GLU 62 HG2 -0.03 -0.03 -0.09 -0.04 2.34 2.15 2dhfA1 GLU 62 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 2dhfA1 LYS 63 H -0.10 -0.05 -0.70 -0.55 8.42 7.02 2dhfA1 LYS 63 HA -0.07 0.28 0.79 -0.75 4.32 4.57 2dhfA1 LYS 63 HB2 -0.05 0.03 0.16 -0.04 1.87 1.97 2dhfA1 LYS 63 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.63 2dhfA1 LYS 63 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.32 2dhfA1 LYS 63 HG3 -0.08 -0.07 -0.08 -0.04 1.46 1.19 2dhfA1 LYS 63 HD2 -0.09 0.08 -0.47 -0.04 1.69 1.17 2dhfA1 LYS 63 HD3 -0.06 0.02 0.05 -0.04 1.68 1.65 2dhfA1 LYS 63 HE2 -0.07 0.00 -0.06 -0.04 2.99 2.82 2dhfA1 LYS 63 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.86 2dhfA1 ASN 64 H -0.15 0.50 -0.26 -0.55 8.53 8.07 2dhfA1 ASN 64 HA -0.07 0.17 0.45 -0.75 4.76 4.55 2dhfA1 ASN 64 HB2 -0.10 -0.06 0.08 -0.04 2.88 2.76 2dhfA1 ASN 64 HB3 -0.08 0.02 0.12 -0.04 2.79 2.80 2dhfA1 ASN 64 HD21 -0.16 -0.08 -0.10 -0.04 7.03 6.65 2dhfA1 ASN 64 HD22 -0.13 -0.00 -0.06 -0.04 7.74 7.50 2dhfA1 ARG 65 H -0.18 0.12 -0.13 -0.55 8.46 7.72 2dhfA1 ARG 65 HA -0.42 -0.05 0.40 -0.75 4.34 3.52 2dhfA1 ARG 65 HB2 -0.34 0.07 0.06 -0.04 1.90 1.65 2dhfA1 ARG 65 HB3 -0.33 0.00 -0.03 -0.04 1.80 1.41 2dhfA1 ARG 65 HG2 -2.40 -0.06 -0.02 -0.04 1.67 -0.86 2dhfA1 ARG 65 HG3 -0.91 0.05 -0.11 -0.04 1.67 0.67 2dhfA1 ARG 65 HD2 -0.38 -0.04 -0.06 -0.04 3.22 2.69 2dhfA1 ARG 65 HD3 -1.93 -0.07 -0.12 -0.04 3.22 1.06 2dhfA1 PRO 66 HA 0.13 -0.06 0.34 -0.51 4.44 4.33 2dhfA1 PRO 66 HB2 0.38 0.04 0.06 -0.04 2.28 2.72 2dhfA1 PRO 66 HB3 0.50 0.13 0.04 -0.04 2.02 2.65 2dhfA1 PRO 66 HG2 0.16 0.12 -0.06 -0.04 2.03 2.22 2dhfA1 PRO 66 HG3 0.21 0.01 0.10 -0.04 2.03 2.30 2dhfA1 PRO 66 HD2 0.07 0.06 0.24 -0.04 3.68 4.01 2dhfA1 PRO 66 HD3 0.14 0.02 0.18 -0.04 3.65 3.95 2dhfA1 LEU 67 H 0.15 -0.05 0.10 -0.55 8.37 8.03 2dhfA1 LEU 67 HA 0.01 0.11 0.44 -0.75 4.35 4.16 2dhfA1 LEU 67 HB2 0.08 -0.05 0.02 -0.04 1.64 1.65 2dhfA1 LEU 67 HB3 0.05 0.05 0.04 -0.04 1.64 1.73 2dhfA1 LEU 67 HG 0.08 -0.07 0.04 -0.04 1.64 1.65 2dhfA1 LEU 67 HD13 0.22 -0.00 -0.04 -0.04 0.93 1.06 2dhfA1 LEU 67 HD23 0.00 0.09 -0.03 -0.04 0.89 0.92 2dhfA1 LYS 68 H 0.00 0.08 0.18 -0.55 8.42 8.13 2dhfA1 LYS 68 HA 0.03 0.18 1.02 -0.75 4.32 4.81 2dhfA1 LYS 68 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.89 2dhfA1 LYS 68 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2dhfA1 LYS 68 HG2 0.00 -0.08 -0.02 -0.04 1.46 1.33 2dhfA1 LYS 68 HG3 0.03 -0.02 0.00 -0.04 1.46 1.43 2dhfA1 LYS 68 HD2 0.03 0.91 -0.40 -0.04 1.69 2.19 2dhfA1 LYS 68 HD3 -0.01 -0.18 -0.08 -0.04 1.68 1.36 2dhfA1 LYS 68 HE2 0.01 -0.11 -0.18 -0.04 2.99 2.67 2dhfA1 LYS 68 HE3 -0.02 0.02 -0.75 -0.04 2.99 2.21 2dhfA1 GLY 69 H 0.02 0.18 0.18 -0.55 8.43 8.27 2dhfA1 GLY 69 HA2 0.00 -0.01 0.31 -0.51 4.01 3.81 2dhfA1 GLY 69 HA3 -0.02 0.07 0.45 -0.51 4.01 4.01 2dhfA1 ARG 70 H -0.01 0.17 -0.24 -0.55 8.46 7.83 2dhfA1 ARG 70 HA -0.04 0.24 0.85 -0.75 4.34 4.64 2dhfA1 ARG 70 HB2 -0.02 -0.09 -0.37 -0.04 1.90 1.39 2dhfA1 ARG 70 HB3 -0.02 0.01 -0.23 -0.04 1.80 1.51 2dhfA1 ARG 70 HG2 -0.09 0.12 -0.14 -0.04 1.67 1.52 2dhfA1 ARG 70 HG3 -0.08 0.09 -0.35 -0.04 1.67 1.29 2dhfA1 ARG 70 HD2 -0.12 -0.12 -0.23 -0.04 3.22 2.70 2dhfA1 ARG 70 HD3 -0.22 0.03 -0.49 -0.04 3.22 2.50 2dhfA1 ILE 71 H -0.05 0.73 0.35 -0.55 8.25 8.72 2dhfA1 ILE 71 HA -0.64 0.09 0.62 -0.75 4.18 3.49 2dhfA1 ILE 71 HB -0.02 -0.05 0.12 -0.04 1.89 1.90 2dhfA1 ILE 71 HG12 0.01 0.04 -0.14 -0.04 1.49 1.35 2dhfA1 ILE 71 HG13 0.05 -0.01 -0.07 -0.04 1.21 1.14 2dhfA1 ILE 71 HG23 0.21 -0.01 -0.17 -0.04 0.93 0.92 2dhfA1 ILE 71 HD13 -0.06 0.06 -0.22 -0.04 0.88 0.62 2dhfA1 ASN 72 H -0.37 0.22 0.21 -0.55 8.53 8.05 2dhfA1 ASN 72 HA 0.10 0.19 0.82 -0.75 4.76 5.12 2dhfA1 ASN 72 HB2 0.39 0.01 0.23 -0.04 2.88 3.46 2dhfA1 ASN 72 HB3 0.31 0.00 0.00 -0.04 2.79 3.07 2dhfA1 ASN 72 HD21 0.11 0.15 -0.16 -0.04 7.03 7.09 2dhfA1 ASN 72 HD22 0.01 0.16 -0.16 -0.04 7.74 7.71 2dhfA1 LEU 73 H 0.07 0.81 0.38 -0.55 8.37 9.08 2dhfA1 LEU 73 HA 0.08 0.16 0.76 -0.75 4.35 4.59 2dhfA1 LEU 73 HB2 0.06 0.03 -0.18 -0.04 1.64 1.52 2dhfA1 LEU 73 HB3 0.01 0.08 0.04 -0.04 1.64 1.73 2dhfA1 LEU 73 HG 0.07 -0.07 -0.27 -0.04 1.64 1.34 2dhfA1 LEU 73 HD13 -0.13 0.01 -0.17 -0.04 0.93 0.60 2dhfA1 LEU 73 HD23 -0.02 -0.02 -0.35 -0.04 0.89 0.46 2dhfA1 VAL 74 H -0.06 0.34 0.17 -0.55 8.24 8.13 2dhfA1 VAL 74 HA -0.08 0.30 0.92 -0.75 4.13 4.52 2dhfA1 VAL 74 HB -0.28 -0.00 0.18 -0.04 2.12 1.98 2dhfA1 VAL 74 HG13 -0.27 -0.01 -0.17 -0.04 0.97 0.48 2dhfA1 VAL 74 HG23 -0.66 0.03 -0.21 -0.04 0.95 0.07 2dhfA1 LEU 75 H -0.04 0.52 0.29 -0.55 8.37 8.59 2dhfA1 LEU 75 HA -0.03 0.52 0.95 -0.75 4.35 5.04 2dhfA1 LEU 75 HB2 -0.02 -0.13 -0.09 -0.04 1.64 1.37 2dhfA1 LEU 75 HB3 -0.02 -0.04 -0.27 -0.04 1.64 1.28 2dhfA1 LEU 75 HG -0.02 0.01 -0.14 -0.04 1.64 1.44 2dhfA1 LEU 75 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.62 2dhfA1 LEU 75 HD23 -0.02 0.04 -0.30 -0.04 0.89 0.57 2dhfA1 SER 76 H -0.02 0.69 0.33 -0.55 8.46 8.91 2dhfA1 SER 76 HA -0.00 -0.04 0.49 -0.75 4.49 4.19 2dhfA1 SER 76 HB2 0.00 -0.04 0.25 -0.04 3.95 4.12 2dhfA1 SER 76 HB3 -0.03 0.14 -0.13 -0.04 3.93 3.86 2dhfA1 ARG 77 H 0.01 0.10 0.21 -0.55 8.46 8.22 2dhfA1 ARG 77 HA 0.00 0.19 0.77 -0.75 4.34 4.55 2dhfA1 ARG 77 HB2 0.01 -0.07 0.17 -0.04 1.90 1.97 2dhfA1 ARG 77 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 2dhfA1 ARG 77 HG2 0.01 0.02 0.11 -0.04 1.67 1.77 2dhfA1 ARG 77 HG3 0.00 0.03 0.11 -0.04 1.67 1.77 2dhfA1 ARG 77 HD2 0.01 -0.01 0.05 -0.04 3.22 3.22 2dhfA1 ARG 77 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2dhfA1 GLU 78 H 0.01 -0.16 -0.11 -0.55 8.60 7.80 2dhfA1 GLU 78 HA 0.01 0.28 0.88 -0.75 4.29 4.71 2dhfA1 GLU 78 HB2 0.02 -0.11 0.12 -0.04 2.09 2.09 2dhfA1 GLU 78 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 2dhfA1 GLU 78 HG2 0.01 0.09 -0.03 -0.04 2.34 2.37 2dhfA1 GLU 78 HG3 0.02 -0.11 -0.09 -0.04 2.34 2.11 2dhfA1 LEU 79 H 0.01 -0.08 0.01 -0.55 8.37 7.76 2dhfA1 LEU 79 HA 0.02 -0.04 0.42 -0.75 4.35 3.99 2dhfA1 LEU 79 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.57 2dhfA1 LEU 79 HB3 -0.01 0.23 0.00 -0.04 1.64 1.82 2dhfA1 LEU 79 HG 0.05 -0.13 0.08 -0.04 1.64 1.60 2dhfA1 LEU 79 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2dhfA1 LEU 79 HD23 0.08 0.03 0.04 -0.04 0.89 1.01 2dhfA1 LYS 80 H 0.00 0.07 0.18 -0.55 8.42 8.11 2dhfA1 LYS 80 HA -0.00 0.27 0.84 -0.75 4.32 4.67 2dhfA1 LYS 80 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2dhfA1 LYS 80 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.78 2dhfA1 LYS 80 HG2 0.00 0.10 0.00 -0.04 1.46 1.52 2dhfA1 LYS 80 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 2dhfA1 LYS 80 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.66 2dhfA1 LYS 80 HD3 -0.00 -0.02 0.10 -0.04 1.68 1.71 2dhfA1 LYS 80 HE2 -0.01 0.10 0.19 -0.04 2.99 3.23 2dhfA1 LYS 80 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 2dhfA1 GLU 81 H -0.01 0.11 -0.06 -0.55 8.60 8.09 2dhfA1 GLU 81 HA -0.03 0.17 0.50 -0.75 4.29 4.17 2dhfA1 GLU 81 HB2 -0.02 -0.05 -0.13 -0.04 2.09 1.85 2dhfA1 GLU 81 HB3 -0.04 0.10 0.03 -0.04 1.99 2.04 2dhfA1 GLU 81 HG2 -0.01 -0.06 -0.70 -0.04 2.34 1.53 2dhfA1 GLU 81 HG3 -0.01 -0.05 -0.13 -0.04 2.34 2.11 2dhfA1 PRO 82 HA -0.18 0.04 0.35 -0.51 4.44 4.14 2dhfA1 PRO 82 HB2 -0.18 0.23 -0.18 -0.04 2.28 2.11 2dhfA1 PRO 82 HB3 -0.15 -0.03 -0.20 -0.04 2.02 1.59 2dhfA1 PRO 82 HG2 -0.09 0.00 -0.03 -0.04 2.03 1.87 2dhfA1 PRO 82 HG3 -0.11 0.06 -0.07 -0.04 2.03 1.87 2dhfA1 PRO 82 HD2 -0.05 0.08 0.15 -0.04 3.68 3.81 2dhfA1 PRO 82 HD3 -0.06 0.11 0.03 -0.04 3.65 3.70 2dhfA1 PRO 83 HA 0.02 -0.03 0.47 -0.51 4.44 4.40 2dhfA1 PRO 83 HB2 -0.06 0.08 0.05 -0.04 2.28 2.31 2dhfA1 PRO 83 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.05 2dhfA1 PRO 83 HG2 -1.22 0.12 0.08 -0.04 2.03 0.97 2dhfA1 PRO 83 HG3 -0.71 -0.06 0.08 -0.04 2.03 1.30 2dhfA1 PRO 83 HD2 -0.41 0.09 0.22 -0.04 3.68 3.54 2dhfA1 PRO 83 HD3 -0.24 0.09 0.19 -0.04 3.65 3.65 2dhfA1 GLN 84 H 0.11 0.01 0.13 -0.55 8.47 8.17 2dhfA1 GLN 84 HA 0.04 0.06 0.33 -0.75 4.36 4.03 2dhfA1 GLN 84 HB2 0.12 0.00 0.04 -0.04 2.15 2.28 2dhfA1 GLN 84 HB3 0.22 -0.06 0.02 -0.04 2.02 2.17 2dhfA1 GLN 84 HG2 0.39 0.07 -3.50 -0.04 2.40 -0.68 2dhfA1 GLN 84 HG3 0.19 -0.01 -0.29 -0.04 2.39 2.24 2dhfA1 GLN 84 HE21 0.05 0.05 -0.04 -0.04 6.97 6.99 2dhfA1 GLN 84 HE22 0.12 0.05 -0.12 -0.04 7.69 7.70 2dhfA1 GLY 85 H 0.06 0.08 0.09 -0.55 8.43 8.12 2dhfA1 GLY 85 HA2 0.06 0.00 0.32 -0.51 4.01 3.88 2dhfA1 GLY 85 HA3 0.30 0.05 0.28 -0.51 4.01 4.14 2dhfA1 ALA 86 H -0.17 0.83 -0.92 -0.55 8.40 7.59 2dhfA1 ALA 86 HA -0.33 -0.05 0.44 -0.75 4.34 3.65 2dhfA1 ALA 86 HB3 -0.67 -0.01 0.06 -0.04 1.41 0.75 2dhfA1 HIS 87 H 0.10 0.43 0.37 -0.55 8.41 8.77 2dhfA1 HIS 87 HA -0.19 0.12 0.60 -0.75 4.63 4.41 2dhfA1 HIS 87 HB2 0.11 0.25 0.14 -0.04 3.26 3.72 2dhfA1 HIS 87 HB3 -0.10 -0.06 -0.05 -0.04 3.20 2.95 2dhfA1 HIS 87 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.92 2dhfA1 HIS 87 HE1 0.06 0.07 0.10 -0.04 7.75 7.95 2dhfA1 PHE 88 H 0.01 0.37 0.22 -0.55 8.34 8.39 2dhfA1 PHE 88 HA -0.04 0.10 0.46 -0.75 4.62 4.39 2dhfA1 PHE 88 HB2 -0.02 -0.05 -0.12 -0.04 3.15 2.93 2dhfA1 PHE 88 HB3 -0.03 -0.04 -0.07 -0.04 3.06 2.89 2dhfA1 PHE 88 HD2 0.02 -0.06 -0.16 -0.04 7.28 7.04 2dhfA1 PHE 88 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.29 2dhfA1 PHE 88 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 2dhfA1 LEU 89 H 0.13 0.34 0.19 -0.55 8.37 8.48 2dhfA1 LEU 89 HA -0.04 0.26 0.83 -0.75 4.35 4.65 2dhfA1 LEU 89 HB2 -0.08 0.02 -0.18 -0.04 1.64 1.36 2dhfA1 LEU 89 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.55 2dhfA1 LEU 89 HG -0.03 -0.01 -0.34 -0.04 1.64 1.22 2dhfA1 LEU 89 HD13 -0.08 0.08 -0.09 -0.04 0.93 0.79 2dhfA1 LEU 89 HD23 -0.04 0.00 -0.52 -0.04 0.89 0.30 2dhfA1 SER 90 H -0.02 0.63 0.34 -0.55 8.46 8.87 2dhfA1 SER 90 HA 0.00 0.21 0.73 -0.75 4.49 4.68 2dhfA1 SER 90 HB2 -0.02 0.07 -0.03 -0.04 3.95 3.93 2dhfA1 SER 90 HB3 -0.01 -0.14 0.08 -0.04 3.93 3.82 2dhfA1 ARG 91 H -0.00 0.13 0.17 -0.55 8.46 8.20 2dhfA1 ARG 91 HA -0.01 0.32 0.58 -0.75 4.34 4.48 2dhfA1 ARG 91 HB2 0.00 -0.06 0.05 -0.04 1.90 1.85 2dhfA1 ARG 91 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 2dhfA1 ARG 91 HG2 -0.00 -0.05 -0.02 -0.04 1.67 1.57 2dhfA1 ARG 91 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 2dhfA1 ARG 91 HD2 -0.00 -0.23 0.26 -0.04 3.22 3.20 2dhfA1 ARG 91 HD3 -0.01 0.43 0.13 -0.04 3.22 3.73 2dhfA1 SER 92 H -0.01 0.08 -0.00 -0.55 8.46 7.99 2dhfA1 SER 92 HA 0.00 0.22 0.72 -0.75 4.49 4.68 2dhfA1 SER 92 HB2 0.00 0.11 -0.14 -0.04 3.95 3.88 2dhfA1 SER 92 HB3 0.00 -0.29 0.00 -0.04 3.93 3.60 2dhfA1 LEU 93 H 0.01 0.21 0.13 -0.55 8.37 8.17 2dhfA1 LEU 93 HA -0.03 0.17 0.43 -0.75 4.35 4.16 2dhfA1 LEU 93 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 2dhfA1 LEU 93 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 2dhfA1 LEU 93 HG -0.11 0.06 -0.26 -0.04 1.64 1.29 2dhfA1 LEU 93 HD13 -0.06 0.00 -0.03 -0.04 0.93 0.80 2dhfA1 LEU 93 HD23 -0.04 0.04 -0.16 -0.04 0.89 0.68 2dhfA1 ASP 94 H 0.02 0.01 -0.02 -0.55 8.40 7.86 2dhfA1 ASP 94 HA 0.05 0.24 0.41 -0.75 4.63 4.57 2dhfA1 ASP 94 HB2 0.03 -0.10 0.10 -0.04 2.71 2.70 2dhfA1 ASP 94 HB3 0.04 0.10 -0.05 -0.04 2.70 2.75 2dhfA1 ASP 95 H 0.00 0.01 -0.16 -0.55 8.40 7.70 2dhfA1 ASP 95 HA -0.00 0.13 0.33 -0.75 4.63 4.33 2dhfA1 ASP 95 HB2 -0.01 -0.09 0.10 -0.04 2.71 2.67 2dhfA1 ASP 95 HB3 -0.00 0.11 0.10 -0.04 2.70 2.87 2dhfA1 ALA 96 H -0.02 0.23 -0.55 -0.55 8.40 7.51 2dhfA1 ALA 96 HA -0.06 0.04 0.27 -0.75 4.34 3.84 2dhfA1 ALA 96 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 2dhfA1 LEU 97 H -0.04 0.29 -0.32 -0.55 8.37 7.76 2dhfA1 LEU 97 HA -0.06 0.08 0.51 -0.75 4.35 4.12 2dhfA1 LEU 97 HB2 -0.01 -0.01 0.17 -0.04 1.64 1.75 2dhfA1 LEU 97 HB3 -0.02 0.00 0.01 -0.04 1.64 1.58 2dhfA1 LEU 97 HG -0.12 0.13 0.01 -0.04 1.64 1.61 2dhfA1 LEU 97 HD13 -0.35 -0.02 -0.08 -0.04 0.93 0.44 2dhfA1 LEU 97 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 2dhfA1 LYS 98 H -0.02 0.52 -0.10 -0.55 8.42 8.27 2dhfA1 LYS 98 HA -0.01 0.06 0.33 -0.75 4.32 3.95 2dhfA1 LYS 98 HB2 -0.01 0.03 0.20 -0.04 1.87 2.04 2dhfA1 LYS 98 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 2dhfA1 LYS 98 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.36 2dhfA1 LYS 98 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 2dhfA1 LYS 98 HD2 0.02 0.00 -0.12 -0.04 1.69 1.55 2dhfA1 LYS 98 HD3 0.00 0.28 -0.39 -0.04 1.68 1.54 2dhfA1 LYS 98 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 2dhfA1 LYS 98 HE3 0.02 -0.04 -0.15 -0.04 2.99 2.78 2dhfA1 LEU 99 H -0.05 0.56 0.00 -0.55 8.37 8.34 2dhfA1 LEU 99 HA -0.06 -0.05 0.37 -0.75 4.35 3.86 2dhfA1 LEU 99 HB2 -0.07 -0.05 0.10 -0.04 1.64 1.57 2dhfA1 LEU 99 HB3 -0.12 0.15 0.07 -0.04 1.64 1.70 2dhfA1 LEU 99 HG -0.36 0.07 -0.30 -0.04 1.64 1.00 2dhfA1 LEU 99 HD13 -0.10 -0.02 0.05 -0.04 0.93 0.82 2dhfA1 LEU 99 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.51 2dhfA1 THR 100 H -0.09 0.37 -0.53 -0.55 8.28 7.47 2dhfA1 THR 100 HA -0.12 -0.01 0.47 -0.75 4.39 3.97 2dhfA1 THR 100 HB -0.08 -0.02 0.07 -0.04 4.32 4.24 2dhfA1 THR 100 HG23 -0.12 0.08 0.00 -0.04 1.22 1.14 2dhfA1 GLU 101 H -0.05 0.62 -0.34 -0.55 8.60 8.29 2dhfA1 GLU 101 HA -0.02 0.05 0.56 -0.75 4.29 4.13 2dhfA1 GLU 101 HB2 -0.02 0.14 0.28 -0.04 2.09 2.45 2dhfA1 GLU 101 HB3 -0.02 -0.10 -0.03 -0.04 1.99 1.80 2dhfA1 GLU 101 HG2 -0.01 -0.12 0.01 -0.04 2.34 2.18 2dhfA1 GLU 101 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 2dhfA1 GLN 102 H -0.04 0.37 -0.16 -0.55 8.47 8.10 2dhfA1 GLN 102 HA -0.01 0.09 0.57 -0.75 4.36 4.25 2dhfA1 GLN 102 HB2 -0.02 -0.02 0.19 -0.04 2.15 2.26 2dhfA1 GLN 102 HB3 -0.00 -0.07 0.15 -0.04 2.02 2.05 2dhfA1 GLN 102 HG2 -0.03 0.03 0.10 -0.04 2.40 2.47 2dhfA1 GLN 102 HG3 -0.01 -0.01 0.11 -0.04 2.39 2.43 2dhfA1 GLN 102 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2dhfA1 GLN 102 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2dhfA1 PRO 103 HA -0.00 0.15 0.35 -0.51 4.44 4.43 2dhfA1 PRO 103 HB2 0.00 0.04 -0.07 -0.04 2.28 2.20 2dhfA1 PRO 103 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 2dhfA1 PRO 103 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 2dhfA1 PRO 103 HG3 0.00 0.06 0.08 -0.04 2.03 2.12 2dhfA1 PRO 103 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 2dhfA1 PRO 103 HD3 -0.00 0.31 0.28 -0.04 3.65 4.20 2dhfA1 GLU 104 H 0.01 0.08 -0.25 -0.55 8.60 7.89 2dhfA1 GLU 104 HA 0.01 0.12 0.49 -0.75 4.29 4.16 2dhfA1 GLU 104 HB2 0.02 -0.03 0.08 -0.04 2.09 2.11 2dhfA1 GLU 104 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 2dhfA1 GLU 104 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2dhfA1 GLU 104 HG3 0.04 0.04 -0.13 -0.04 2.34 2.26 2dhfA1 LEU 105 H 0.00 0.01 -0.35 -0.55 8.37 7.49 2dhfA1 LEU 105 HA 0.01 0.07 0.43 -0.75 4.35 4.11 2dhfA1 LEU 105 HB2 -0.04 0.07 0.18 -0.04 1.64 1.81 2dhfA1 LEU 105 HB3 -0.08 0.07 0.06 -0.04 1.64 1.65 2dhfA1 LEU 105 HG -0.20 0.02 -0.04 -0.04 1.64 1.38 2dhfA1 LEU 105 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 2dhfA1 LEU 105 HD23 -0.02 0.03 0.05 -0.04 0.89 0.91 2dhfA1 ALA 106 H -0.02 0.71 0.07 -0.55 8.40 8.62 2dhfA1 ALA 106 HA -0.02 0.15 0.41 -0.75 4.34 4.13 2dhfA1 ALA 106 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.33 2dhfA1 ASN 107 H 0.00 0.21 -0.76 -0.55 8.53 7.44 2dhfA1 ASN 107 HA 0.00 0.11 0.70 -0.75 4.76 4.81 2dhfA1 ASN 107 HB2 0.01 -0.08 0.12 -0.04 2.88 2.88 2dhfA1 ASN 107 HB3 0.00 0.14 0.08 -0.04 2.79 2.98 2dhfA1 ASN 107 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 2dhfA1 ASN 107 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 2dhfA1 LYS 108 H 0.00 0.68 -0.13 -0.55 8.42 8.43 2dhfA1 LYS 108 HA 0.01 0.16 0.92 -0.75 4.32 4.66 2dhfA1 LYS 108 HB2 0.03 0.14 0.16 -0.04 1.87 2.16 2dhfA1 LYS 108 HB3 0.03 -0.09 -0.01 -0.04 1.79 1.68 2dhfA1 LYS 108 HG2 0.03 -0.06 0.06 -0.04 1.46 1.46 2dhfA1 LYS 108 HG3 0.02 0.08 -0.03 -0.04 1.46 1.49 2dhfA1 LYS 108 HD2 0.03 -0.10 -0.01 -0.04 1.69 1.58 2dhfA1 LYS 108 HD3 0.03 0.13 -0.01 -0.04 1.68 1.78 2dhfA1 LYS 108 HE2 0.05 0.07 0.01 -0.04 2.99 3.08 2dhfA1 LYS 108 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 2dhfA1 VAL 109 H -0.00 0.22 0.06 -0.55 8.24 7.97 2dhfA1 VAL 109 HA 0.01 0.40 0.91 -0.75 4.13 4.69 2dhfA1 VAL 109 HB -0.02 0.05 0.01 -0.04 2.12 2.11 2dhfA1 VAL 109 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 2dhfA1 VAL 109 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.74 2dhfA1 ASP 110 H 0.02 0.54 0.06 -0.55 8.40 8.47 2dhfA1 ASP 110 HA 0.01 0.15 0.71 -0.75 4.63 4.74 2dhfA1 ASP 110 HB2 0.02 0.01 -0.08 -0.04 2.71 2.61 2dhfA1 ASP 110 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 2dhfA1 MET 111 H 0.05 0.11 0.11 -0.55 8.47 8.20 2dhfA1 MET 111 HA -0.10 0.20 0.77 -0.75 4.52 4.64 2dhfA1 MET 111 HB2 0.14 0.08 -0.03 -0.04 2.15 2.29 2dhfA1 MET 111 HB3 -0.30 0.05 0.05 -0.04 2.03 1.79 2dhfA1 MET 111 HG2 0.01 -0.05 -0.05 -0.04 2.63 2.50 2dhfA1 MET 111 HG3 0.11 -0.07 0.09 -0.04 2.56 2.65 2dhfA1 MET 111 HE3 0.17 -0.01 0.05 -0.04 2.10 2.27 2dhfA1 VAL 112 H -0.22 0.22 0.25 -0.55 8.24 7.94 2dhfA1 VAL 112 HA -0.01 0.27 0.93 -0.75 4.13 4.57 2dhfA1 VAL 112 HB -0.14 0.03 0.21 -0.04 2.12 2.18 2dhfA1 VAL 112 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 2dhfA1 VAL 112 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 2dhfA1 TRP 113 H 0.20 0.90 0.43 -0.55 7.97 8.94 2dhfA1 TRP 113 HA -0.03 0.35 1.04 -0.75 4.62 5.22 2dhfA1 TRP 113 HB2 -0.08 -0.03 0.08 -0.04 3.23 3.15 2dhfA1 TRP 113 HB3 -0.08 -0.03 -0.15 -0.04 3.23 2.93 2dhfA1 TRP 113 HD1 -0.11 0.08 -0.24 -0.04 7.22 6.90 2dhfA1 TRP 113 HE1 -0.15 0.06 -0.15 -0.04 10.20 9.91 2dhfA1 TRP 113 HE3 -0.19 -0.01 -0.28 -0.04 7.59 7.07 2dhfA1 TRP 113 HZ2 -0.32 0.11 -0.13 -0.04 7.44 7.06 2dhfA1 TRP 113 HZ3 -0.86 -0.02 -0.14 -0.04 7.13 6.07 2dhfA1 TRP 113 HH2 -1.37 -0.03 -0.11 -0.04 7.19 5.63 2dhfA1 ILE 114 H 0.19 0.78 0.38 -0.55 8.25 9.04 2dhfA1 ILE 114 HA 0.11 0.10 0.85 -0.75 4.18 4.48 2dhfA1 ILE 114 HB 0.17 0.13 0.15 -0.04 1.89 2.30 2dhfA1 ILE 114 HG12 0.02 -0.10 -0.09 -0.04 1.49 1.28 2dhfA1 ILE 114 HG13 0.03 0.00 -0.12 -0.04 1.21 1.08 2dhfA1 ILE 114 HG23 0.05 -0.03 -0.17 -0.04 0.93 0.75 2dhfA1 ILE 114 HD13 -0.01 0.05 -0.16 -0.04 0.88 0.71 2dhfA1 VAL 115 H 0.11 0.54 0.38 -0.55 8.24 8.72 2dhfA1 VAL 115 HA 0.37 0.29 0.91 -0.75 4.13 4.94 2dhfA1 VAL 115 HB 0.30 -0.02 0.19 -0.04 2.12 2.55 2dhfA1 VAL 115 HG13 0.34 0.02 -0.14 -0.04 0.97 1.15 2dhfA1 VAL 115 HG23 0.16 0.06 -0.01 -0.04 0.95 1.12 2dhfA1 GLY 116 H -0.34 0.05 0.07 -0.55 8.43 7.67 2dhfA1 GLY 116 HA2 -1.18 0.06 0.28 -0.51 4.01 2.65 2dhfA1 GLY 116 HA3 -0.26 0.27 0.95 -0.51 4.01 4.47 2dhfA1 GLY 117 H -0.07 -0.08 0.14 -0.55 8.43 7.88 2dhfA1 GLY 117 HA2 -0.05 0.29 0.33 -0.51 4.01 4.06 2dhfA1 GLY 117 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2dhfA1 SER 118 H 0.08 0.19 0.10 -0.55 8.46 8.29 2dhfA1 SER 118 HA 0.32 0.16 0.41 -0.75 4.49 4.62 2dhfA1 SER 118 HB2 0.19 0.44 0.15 -0.04 3.95 4.69 2dhfA1 SER 118 HB3 0.10 -0.10 0.17 -0.04 3.93 4.07 2dhfA1 SER 119 H 0.05 0.10 -0.02 -0.55 8.46 8.04 2dhfA1 SER 119 HA 0.05 0.14 0.47 -0.75 4.49 4.40 2dhfA1 SER 119 HB2 0.03 0.07 0.09 -0.04 3.95 4.10 2dhfA1 SER 119 HB3 0.04 0.04 0.12 -0.04 3.93 4.08 2dhfA1 VAL 120 H -0.02 0.14 -0.47 -0.55 8.24 7.35 2dhfA1 VAL 120 HA 0.00 0.05 0.37 -0.75 4.13 3.80 2dhfA1 VAL 120 HB -0.17 0.16 -0.18 -0.04 2.12 1.88 2dhfA1 VAL 120 HG13 -0.07 0.04 -0.20 -0.04 0.97 0.70 2dhfA1 VAL 120 HG23 -0.03 -0.03 -0.10 -0.04 0.95 0.74 2dhfA1 TYR 121 H 0.04 0.44 -0.08 -0.55 8.29 8.14 2dhfA1 TYR 121 HA 0.13 0.08 0.31 -0.75 4.56 4.33 2dhfA1 TYR 121 HB2 0.17 0.10 0.12 -0.04 3.06 3.40 2dhfA1 TYR 121 HB3 0.26 0.04 -0.08 -0.04 2.98 3.15 2dhfA1 TYR 121 HD2 0.27 -0.03 -0.17 -0.04 7.15 7.18 2dhfA1 TYR 121 HE2 0.15 0.08 -0.19 -0.04 6.85 6.85 2dhfA1 LYS 122 H 0.13 0.39 -0.29 -0.55 8.42 8.09 2dhfA1 LYS 122 HA -0.00 0.06 0.37 -0.75 4.32 3.99 2dhfA1 LYS 122 HB2 0.05 0.12 0.14 -0.04 1.87 2.13 2dhfA1 LYS 122 HB3 0.04 0.14 0.16 -0.04 1.79 2.09 2dhfA1 LYS 122 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 2dhfA1 LYS 122 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.39 2dhfA1 LYS 122 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 2dhfA1 LYS 122 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 2dhfA1 LYS 122 HE2 0.01 0.03 -0.09 -0.04 2.99 2.90 2dhfA1 LYS 122 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2dhfA1 GLU 123 H 0.05 0.45 -0.07 -0.55 8.60 8.49 2dhfA1 GLU 123 HA 0.06 0.02 0.35 -0.75 4.29 3.96 2dhfA1 GLU 123 HB2 0.04 0.08 0.23 -0.04 2.09 2.40 2dhfA1 GLU 123 HB3 0.04 0.01 -0.08 -0.04 1.99 1.92 2dhfA1 GLU 123 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 2dhfA1 GLU 123 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 2dhfA1 ALA 124 H 0.08 0.55 -0.27 -0.55 8.40 8.21 2dhfA1 ALA 124 HA 0.05 0.04 0.43 -0.75 4.34 4.10 2dhfA1 ALA 124 HB3 0.09 -0.00 -0.03 -0.04 1.41 1.43 2dhfA1 MET 125 H 0.10 0.38 -0.28 -0.55 8.47 8.12 2dhfA1 MET 125 HA 0.16 0.09 0.30 -0.75 4.52 4.32 2dhfA1 MET 125 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 2dhfA1 MET 125 HB3 0.03 -0.07 -0.04 -0.04 2.03 1.92 2dhfA1 MET 125 HG2 -0.04 -0.02 -0.08 -0.04 2.63 2.45 2dhfA1 MET 125 HG3 0.10 0.03 -0.05 -0.04 2.56 2.59 2dhfA1 MET 125 HE3 -0.31 0.00 -0.13 -0.04 2.10 1.62 2dhfA1 ASN 126 H 0.10 0.16 -0.47 -0.55 8.53 7.78 2dhfA1 ASN 126 HA 0.08 0.04 0.45 -0.75 4.76 4.58 2dhfA1 ASN 126 HB2 0.05 0.07 0.05 -0.04 2.88 3.01 2dhfA1 ASN 126 HB3 0.07 0.02 0.02 -0.04 2.79 2.85 2dhfA1 ASN 126 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 2dhfA1 ASN 126 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.67 2dhfA1 HIS 127 H 0.18 0.17 -0.14 -0.55 8.41 8.08 2dhfA1 HIS 127 HA 0.02 -0.10 0.33 -0.75 4.63 4.13 2dhfA1 HIS 127 HB2 0.04 -0.03 0.12 -0.04 3.26 3.35 2dhfA1 HIS 127 HB3 0.04 0.13 -0.03 -0.04 3.20 3.30 2dhfA1 HIS 127 HD2 0.02 -0.14 -0.03 -0.04 6.97 6.77 2dhfA1 HIS 127 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 2dhfA1 PRO 128 HA -0.02 0.07 0.45 -0.51 4.44 4.43 2dhfA1 PRO 128 HB2 -0.15 -0.03 0.01 -0.04 2.28 2.07 2dhfA1 PRO 128 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 2dhfA1 PRO 128 HG2 -0.13 -0.05 0.07 -0.04 2.03 1.89 2dhfA1 PRO 128 HG3 -0.07 0.05 0.10 -0.04 2.03 2.08 2dhfA1 PRO 128 HD2 -0.48 0.02 0.18 -0.04 3.68 3.36 2dhfA1 PRO 128 HD3 -0.11 0.07 0.12 -0.04 3.65 3.69 2dhfA1 GLY 129 H 0.01 0.18 0.18 -0.55 8.43 8.26 2dhfA1 GLY 129 HA2 0.05 -0.09 0.28 -0.51 4.01 3.73 2dhfA1 GLY 129 HA3 0.10 0.22 0.69 -0.51 4.01 4.50 2dhfA1 HIS 130 H 0.15 0.10 0.13 -0.55 8.41 8.25 2dhfA1 HIS 130 HA -0.00 0.16 0.65 -0.75 4.63 4.69 2dhfA1 HIS 130 HB2 0.00 -0.11 0.17 -0.04 3.26 3.28 2dhfA1 HIS 130 HB3 0.01 0.02 0.25 -0.04 3.20 3.44 2dhfA1 HIS 130 HD2 0.00 0.37 0.19 -0.04 6.97 7.49 2dhfA1 HIS 130 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.66 2dhfA1 LEU 131 H -0.01 0.30 0.23 -0.55 8.37 8.35 2dhfA1 LEU 131 HA -0.10 0.38 0.87 -0.75 4.35 4.75 2dhfA1 LEU 131 HB2 0.08 0.09 -0.23 -0.04 1.64 1.55 2dhfA1 LEU 131 HB3 0.16 -0.11 -0.05 -0.04 1.64 1.60 2dhfA1 LEU 131 HG 0.05 0.30 0.05 -0.04 1.64 2.00 2dhfA1 LEU 131 HD13 0.12 -0.05 -0.16 -0.04 0.93 0.80 2dhfA1 LEU 131 HD23 0.26 -0.07 -0.28 -0.04 0.89 0.75 2dhfA1 LYS 132 H -0.05 0.58 0.28 -0.55 8.42 8.68 2dhfA1 LYS 132 HA 0.08 0.20 0.95 -0.75 4.32 4.80 2dhfA1 LYS 132 HB2 -0.05 0.04 0.09 -0.04 1.87 1.91 2dhfA1 LYS 132 HB3 0.11 -0.02 -0.02 -0.04 1.79 1.82 2dhfA1 LYS 132 HG2 -0.01 0.03 0.11 -0.04 1.46 1.55 2dhfA1 LYS 132 HG3 -0.26 0.00 -0.18 -0.04 1.46 0.99 2dhfA1 LYS 132 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 2dhfA1 LYS 132 HD3 0.15 -0.04 -0.03 -0.04 1.68 1.71 2dhfA1 LYS 132 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 2dhfA1 LYS 132 HE3 0.22 -0.01 -0.05 -0.04 2.99 3.11 2dhfA1 LEU 133 H 0.16 0.56 0.19 -0.55 8.37 8.74 2dhfA1 LEU 133 HA 0.21 0.16 0.97 -0.75 4.35 4.93 2dhfA1 LEU 133 HB2 0.10 -0.10 0.06 -0.04 1.64 1.66 2dhfA1 LEU 133 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.58 2dhfA1 LEU 133 HG 0.13 0.02 -0.32 -0.04 1.64 1.43 2dhfA1 LEU 133 HD13 -0.67 -0.01 -0.14 -0.04 0.93 0.07 2dhfA1 LEU 133 HD23 0.12 0.03 -0.14 -0.04 0.89 0.85 2dhfA1 PHE 134 H 0.49 0.77 0.32 -0.55 8.34 9.37 2dhfA1 PHE 134 HA 0.11 0.21 0.97 -0.75 4.62 5.14 2dhfA1 PHE 134 HB2 0.26 0.05 0.35 -0.04 3.15 3.77 2dhfA1 PHE 134 HB3 0.22 -0.05 0.10 -0.04 3.06 3.29 2dhfA1 PHE 134 HD2 0.07 0.00 -0.09 -0.04 7.28 7.22 2dhfA1 PHE 134 HE2 -0.27 0.01 -0.09 -0.04 7.38 7.00 2dhfA1 PHE 134 HZ -0.31 0.01 -0.06 -0.04 7.32 6.92 2dhfA1 VAL 135 H 0.15 0.62 0.22 -0.55 8.24 8.68 2dhfA1 VAL 135 HA 0.02 0.35 1.04 -0.75 4.13 4.79 2dhfA1 VAL 135 HB 0.18 -0.05 -0.01 -0.04 2.12 2.20 2dhfA1 VAL 135 HG13 -0.09 -0.02 -0.26 -0.04 0.97 0.56 2dhfA1 VAL 135 HG23 0.01 0.02 -0.33 -0.04 0.95 0.60 2dhfA1 THR 136 H 0.00 0.50 0.37 -0.55 8.28 8.60 2dhfA1 THR 136 HA 0.01 0.20 0.84 -0.75 4.39 4.69 2dhfA1 THR 136 HB -0.13 -0.11 0.19 -0.04 4.32 4.22 2dhfA1 THR 136 HG23 -0.35 -0.02 -0.28 -0.04 1.22 0.53 2dhfA1 ARG 137 H -0.08 0.87 0.33 -0.55 8.46 9.02 2dhfA1 ARG 137 HA -0.07 0.13 0.61 -0.75 4.34 4.25 2dhfA1 ARG 137 HB2 -0.07 -0.02 0.30 -0.04 1.90 2.06 2dhfA1 ARG 137 HB3 -0.05 -0.04 -0.02 -0.04 1.80 1.65 2dhfA1 ARG 137 HG2 0.01 0.09 -0.01 -0.04 1.67 1.71 2dhfA1 ARG 137 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.58 2dhfA1 ARG 137 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 2dhfA1 ARG 137 HD3 0.00 -0.04 -0.22 -0.04 3.22 2.93 2dhfA1 ILE 138 H -0.18 0.78 0.28 -0.55 8.25 8.58 2dhfA1 ILE 138 HA -0.17 0.14 0.74 -0.75 4.18 4.13 2dhfA1 ILE 138 HB -0.57 0.20 0.06 -0.04 1.89 1.55 2dhfA1 ILE 138 HG12 -1.28 -0.01 -0.12 -0.04 1.49 0.05 2dhfA1 ILE 138 HG13 -0.61 0.00 -0.13 -0.04 1.21 0.43 2dhfA1 ILE 138 HG23 -0.17 -0.02 -0.06 -0.04 0.93 0.63 2dhfA1 ILE 138 HD13 -1.05 -0.00 -0.19 -0.04 0.88 -0.41 2dhfA1 MET 139 H -0.04 0.59 0.20 -0.55 8.47 8.68 2dhfA1 MET 139 HA -0.01 0.02 0.48 -0.75 4.52 4.25 2dhfA1 MET 139 HB2 -0.03 0.06 0.10 -0.04 2.15 2.23 2dhfA1 MET 139 HB3 -0.03 -0.02 0.16 -0.04 2.03 2.10 2dhfA1 MET 139 HG2 -0.03 -0.01 -0.05 -0.04 2.63 2.51 2dhfA1 MET 139 HG3 -0.04 -0.00 -0.19 -0.04 2.56 2.28 2dhfA1 MET 139 HE3 -0.10 0.06 -0.38 -0.04 2.10 1.64 2dhfA1 GLN 140 H 0.04 0.51 0.15 -0.55 8.47 8.64 2dhfA1 GLN 140 HA -0.06 0.06 0.50 -0.75 4.36 4.11 2dhfA1 GLN 140 HB2 -0.03 0.13 0.06 -0.04 2.15 2.27 2dhfA1 GLN 140 HB3 0.01 -0.02 -0.11 -0.04 2.02 1.87 2dhfA1 GLN 140 HG2 -0.50 0.18 0.04 -0.04 2.40 2.07 2dhfA1 GLN 140 HG3 -0.17 -0.06 0.17 -0.04 2.39 2.29 2dhfA1 GLN 140 HE21 -0.18 -0.03 0.03 -0.04 6.97 6.76 2dhfA1 GLN 140 HE22 -0.37 0.01 0.06 -0.04 7.69 7.34 2dhfA1 ASP 141 H -0.17 0.16 0.16 -0.55 8.40 8.00 2dhfA1 ASP 141 HA 0.03 -0.08 0.60 -0.75 4.63 4.42 2dhfA1 ASP 141 HB2 -0.12 0.03 0.10 -0.04 2.71 2.68 2dhfA1 ASP 141 HB3 -0.05 0.05 -0.07 -0.04 2.70 2.59 2dhfA1 PHE 142 H 0.18 0.26 0.26 -0.55 8.34 8.48 2dhfA1 PHE 142 HA 0.09 0.17 0.69 -0.75 4.62 4.81 2dhfA1 PHE 142 HB2 0.26 -0.12 -0.14 -0.04 3.15 3.11 2dhfA1 PHE 142 HB3 0.13 0.15 -0.13 -0.04 3.06 3.17 2dhfA1 PHE 142 HD2 0.15 0.01 -0.09 -0.04 7.28 7.31 2dhfA1 PHE 142 HE2 0.06 -0.03 -0.07 -0.04 7.38 7.29 2dhfA1 PHE 142 HZ 0.08 0.00 -0.07 -0.04 7.32 7.29 2dhfA1 GLU 143 H 0.21 0.25 0.12 -0.55 8.60 8.63 2dhfA1 GLU 143 HA 0.11 0.05 0.62 -0.75 4.29 4.32 2dhfA1 GLU 143 HB2 0.07 0.00 0.11 -0.04 2.09 2.23 2dhfA1 GLU 143 HB3 0.08 0.04 0.19 -0.04 1.99 2.26 2dhfA1 GLU 143 HG2 0.05 -0.00 -0.12 -0.04 2.34 2.22 2dhfA1 GLU 143 HG3 0.07 0.02 0.04 -0.04 2.34 2.42 2dhfA1 SER 144 H 0.12 0.23 0.29 -0.55 8.46 8.56 2dhfA1 SER 144 HA -0.09 0.20 0.95 -0.75 4.49 4.80 2dhfA1 SER 144 HB2 -0.02 0.02 0.07 -0.04 3.95 3.99 2dhfA1 SER 144 HB3 -0.33 -0.02 0.25 -0.04 3.93 3.79 2dhfA1 ASP 145 H -0.22 0.56 0.50 -0.55 8.40 8.69 2dhfA1 ASP 145 HA -0.07 0.22 0.87 -0.75 4.63 4.90 2dhfA1 ASP 145 HB2 -0.03 0.03 0.16 -0.04 2.71 2.82 2dhfA1 ASP 145 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 2dhfA1 THR 146 H -0.46 0.27 0.29 -0.55 8.28 7.84 2dhfA1 THR 146 HA -0.26 0.18 0.84 -0.75 4.39 4.40 2dhfA1 THR 146 HB -0.15 -0.09 0.10 -0.04 4.32 4.13 2dhfA1 THR 146 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 2dhfA1 PHE 147 H 0.09 0.19 0.18 -0.55 8.34 8.25 2dhfA1 PHE 147 HA 0.13 0.17 1.29 -0.75 4.62 5.46 2dhfA1 PHE 147 HB2 0.06 -0.02 -0.14 -0.04 3.15 3.01 2dhfA1 PHE 147 HB3 0.09 0.21 -0.00 -0.04 3.06 3.32 2dhfA1 PHE 147 HD2 0.07 0.03 -0.20 -0.04 7.28 7.13 2dhfA1 PHE 147 HE2 0.05 0.03 -0.12 -0.04 7.38 7.30 2dhfA1 PHE 147 HZ 0.04 0.11 -0.12 -0.04 7.32 7.31 2dhfA1 PHE 148 H 0.39 0.83 0.34 -0.55 8.34 9.34 2dhfA1 PHE 148 HA 0.10 0.03 0.60 -0.75 4.62 4.60 2dhfA1 PHE 148 HB2 0.05 -0.07 -0.05 -0.04 3.15 3.04 2dhfA1 PHE 148 HB3 0.04 0.03 0.03 -0.04 3.06 3.13 2dhfA1 PHE 148 HD2 -0.08 -0.05 -0.11 -0.04 7.28 7.00 2dhfA1 PHE 148 HE2 -0.45 -0.04 -0.14 -0.04 7.38 6.70 2dhfA1 PHE 148 HZ -0.25 0.02 -0.16 -0.04 7.32 6.89 2dhfA1 PRO 149 HA -0.14 0.04 0.40 -0.51 4.44 4.23 2dhfA1 PRO 149 HB2 -0.40 0.13 -0.19 -0.04 2.28 1.77 2dhfA1 PRO 149 HB3 -0.18 -0.01 0.04 -0.04 2.02 1.83 2dhfA1 PRO 149 HG2 -0.37 0.07 -0.11 -0.04 2.03 1.58 2dhfA1 PRO 149 HG3 -0.17 -0.00 -0.00 -0.04 2.03 1.81 2dhfA1 PRO 149 HD2 -2.40 0.13 0.04 -0.04 3.68 1.41 2dhfA1 PRO 149 HD3 -0.36 0.08 0.21 -0.04 3.65 3.54 2dhfA1 GLU 150 H -0.11 0.07 0.09 -0.55 8.60 8.10 2dhfA1 GLU 150 HA -0.06 0.08 0.37 -0.75 4.29 3.92 2dhfA1 GLU 150 HB2 -0.05 -0.03 -0.11 -0.04 2.09 1.85 2dhfA1 GLU 150 HB3 -0.04 0.04 -0.00 -0.04 1.99 1.95 2dhfA1 GLU 150 HG2 -0.04 0.02 0.02 -0.04 2.34 2.31 2dhfA1 GLU 150 HG3 -0.06 0.01 0.09 -0.04 2.34 2.34 2dhfA1 ILE 151 H -0.10 0.15 0.07 -0.55 8.25 7.82 2dhfA1 ILE 151 HA -0.28 0.11 0.45 -0.75 4.18 3.71 2dhfA1 ILE 151 HB -0.26 -0.05 0.11 -0.04 1.89 1.65 2dhfA1 ILE 151 HG12 -0.20 0.04 -0.10 -0.04 1.49 1.19 2dhfA1 ILE 151 HG13 -0.11 0.01 -0.02 -0.04 1.21 1.06 2dhfA1 ILE 151 HG23 -0.65 0.02 -0.22 -0.04 0.93 0.04 2dhfA1 ILE 151 HD13 -0.91 -0.01 -0.11 -0.04 0.88 -0.19 2dhfA1 ASP 152 H -0.03 0.27 0.10 -0.55 8.40 8.20 2dhfA1 ASP 152 HA 0.03 -0.02 0.41 -0.75 4.63 4.29 2dhfA1 ASP 152 HB2 0.04 0.10 0.11 -0.04 2.71 2.92 2dhfA1 ASP 152 HB3 0.16 0.08 0.16 -0.04 2.70 3.06 2dhfA1 LEU 153 H 0.05 0.13 0.22 -0.55 8.37 8.22 2dhfA1 LEU 153 HA 0.12 0.31 0.68 -0.75 4.35 4.70 2dhfA1 LEU 153 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 2dhfA1 LEU 153 HB3 0.05 -0.05 0.11 -0.04 1.64 1.71 2dhfA1 LEU 153 HG 0.08 -0.06 0.06 -0.04 1.64 1.68 2dhfA1 LEU 153 HD13 0.08 0.03 0.18 -0.04 0.93 1.18 2dhfA1 LEU 153 HD23 0.16 0.01 0.01 -0.04 0.89 1.03 2dhfA1 GLU 154 H 0.05 -0.05 -0.16 -0.55 8.60 7.89 2dhfA1 GLU 154 HA 0.03 0.08 0.33 -0.75 4.29 3.98 2dhfA1 GLU 154 HB2 0.02 -0.05 0.09 -0.04 2.09 2.12 2dhfA1 GLU 154 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 2dhfA1 GLU 154 HG2 0.01 -0.01 0.03 -0.04 2.34 2.34 2dhfA1 GLU 154 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2dhfA1 LYS 155 H 0.07 -0.07 -0.31 -0.55 8.42 7.55 2dhfA1 LYS 155 HA -0.05 0.22 0.88 -0.75 4.32 4.61 2dhfA1 LYS 155 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 2dhfA1 LYS 155 HB3 -0.22 0.05 0.03 -0.04 1.79 1.62 2dhfA1 LYS 155 HG2 0.02 -0.18 -0.09 -0.04 1.46 1.17 2dhfA1 LYS 155 HG3 0.00 0.06 -0.01 -0.04 1.46 1.47 2dhfA1 LYS 155 HD2 -0.06 0.04 0.02 -0.04 1.69 1.65 2dhfA1 LYS 155 HD3 -0.02 0.01 -0.22 -0.04 1.68 1.42 2dhfA1 LYS 155 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.00 2dhfA1 LYS 155 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2dhfA1 TYR 156 H 0.22 0.44 0.05 -0.55 8.29 8.45 2dhfA1 TYR 156 HA 0.09 0.42 0.94 -0.75 4.56 5.25 2dhfA1 TYR 156 HB2 0.01 0.11 -0.03 -0.04 3.06 3.10 2dhfA1 TYR 156 HB3 0.14 -0.10 -0.13 -0.04 2.98 2.84 2dhfA1 TYR 156 HD2 0.06 -0.05 -0.16 -0.04 7.15 6.96 2dhfA1 TYR 156 HE2 0.03 0.03 -0.20 -0.04 6.85 6.67 2dhfA1 LYS 157 H 0.21 0.48 0.42 -0.55 8.42 8.97 2dhfA1 LYS 157 HA 0.16 0.12 0.99 -0.75 4.32 4.83 2dhfA1 LYS 157 HB2 0.06 -0.04 0.03 -0.04 1.87 1.89 2dhfA1 LYS 157 HB3 0.06 -0.01 0.01 -0.04 1.79 1.81 2dhfA1 LYS 157 HG2 0.04 0.10 -0.07 -0.04 1.46 1.49 2dhfA1 LYS 157 HG3 0.04 -0.05 -0.09 -0.04 1.46 1.31 2dhfA1 LYS 157 HD2 0.06 -0.04 -0.20 -0.04 1.69 1.46 2dhfA1 LYS 157 HD3 0.11 0.12 -2.85 -0.04 1.68 -0.98 2dhfA1 LYS 157 HE2 0.02 -0.19 -1.05 -0.04 2.99 1.74 2dhfA1 LYS 157 HE3 -0.00 -0.01 -0.22 -0.04 2.99 2.72 2dhfA1 LEU 158 H 0.06 0.15 0.15 -0.55 8.37 8.18 2dhfA1 LEU 158 HA -0.36 0.20 0.64 -0.75 4.35 4.07 2dhfA1 LEU 158 HB2 -0.16 -0.04 0.06 -0.04 1.64 1.46 2dhfA1 LEU 158 HB3 -0.10 -0.02 0.12 -0.04 1.64 1.60 2dhfA1 LEU 158 HG -0.75 -0.06 -0.11 -0.04 1.64 0.68 2dhfA1 LEU 158 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.69 2dhfA1 LEU 158 HD23 -0.28 0.06 -0.31 -0.04 0.89 0.32 2dhfA1 LEU 159 H -0.13 0.88 0.52 -0.55 8.37 9.09 2dhfA1 LEU 159 HA -0.01 0.04 0.59 -0.75 4.35 4.22 2dhfA1 LEU 159 HB2 0.03 0.01 0.23 -0.04 1.64 1.87 2dhfA1 LEU 159 HB3 0.06 0.01 0.17 -0.04 1.64 1.84 2dhfA1 LEU 159 HG -0.02 0.13 -0.02 -0.04 1.64 1.69 2dhfA1 LEU 159 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.98 2dhfA1 LEU 159 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.80 2dhfA1 PRO 160 HA -0.02 0.06 0.44 -0.51 4.44 4.40 2dhfA1 PRO 160 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.28 2dhfA1 PRO 160 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 2dhfA1 PRO 160 HG2 0.00 -0.01 0.03 -0.04 2.03 2.02 2dhfA1 PRO 160 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 2dhfA1 PRO 160 HD2 0.00 0.03 0.32 -0.04 3.68 4.00 2dhfA1 PRO 160 HD3 -0.01 0.40 0.39 -0.04 3.65 4.38 2dhfA1 GLU 161 H 0.02 0.11 -0.48 -0.55 8.60 7.70 2dhfA1 GLU 161 HA 0.04 0.21 0.70 -0.75 4.29 4.48 2dhfA1 GLU 161 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.03 2dhfA1 GLU 161 HB3 0.01 0.08 0.12 -0.04 1.99 2.16 2dhfA1 GLU 161 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.21 2dhfA1 GLU 161 HG3 -0.00 -0.01 -0.09 -0.04 2.34 2.20 2dhfA1 TYR 162 H 0.08 0.19 -0.00 -0.55 8.29 8.00 2dhfA1 TYR 162 HA 0.03 0.11 0.41 -0.75 4.56 4.35 2dhfA1 TYR 162 HB2 -0.04 0.16 -0.19 -0.04 3.06 2.96 2dhfA1 TYR 162 HB3 0.03 -0.07 -0.07 -0.04 2.98 2.83 2dhfA1 TYR 162 HD2 0.05 -0.02 -0.20 -0.04 7.15 6.95 2dhfA1 TYR 162 HE2 0.14 0.01 -0.01 -0.04 6.85 6.95 2dhfA1 PRO 163 HA -0.02 -0.04 0.41 -0.51 4.44 4.28 2dhfA1 PRO 163 HB2 -0.08 0.07 0.04 -0.04 2.28 2.27 2dhfA1 PRO 163 HB3 -0.11 0.00 0.10 -0.04 2.02 1.98 2dhfA1 PRO 163 HG2 -0.75 0.07 0.09 -0.04 2.03 1.40 2dhfA1 PRO 163 HG3 -0.32 0.04 0.06 -0.04 2.03 1.77 2dhfA1 PRO 163 HD2 -0.99 0.17 0.14 -0.04 3.68 2.97 2dhfA1 PRO 163 HD3 -0.28 0.09 0.05 -0.04 3.65 3.46 2dhfA1 GLY 164 H 0.08 0.09 0.15 -0.55 8.43 8.20 2dhfA1 GLY 164 HA2 0.09 -0.04 0.34 -0.51 4.01 3.88 2dhfA1 GLY 164 HA3 0.16 0.21 0.70 -0.51 4.01 4.57 2dhfA1 VAL 165 H 0.27 0.56 -0.22 -0.55 8.24 8.30 2dhfA1 VAL 165 HA 0.16 -0.03 0.69 -0.75 4.13 4.20 2dhfA1 VAL 165 HB 0.25 0.05 0.02 -0.04 2.12 2.40 2dhfA1 VAL 165 HG13 0.19 -0.00 -0.23 -0.04 0.97 0.88 2dhfA1 VAL 165 HG23 0.32 0.01 -0.16 -0.04 0.95 1.08 2dhfA1 LEU 166 H 0.17 0.11 0.19 -0.55 8.37 8.30 2dhfA1 LEU 166 HA 0.09 0.01 0.53 -0.75 4.35 4.23 2dhfA1 LEU 166 HB2 0.21 0.04 0.07 -0.04 1.64 1.92 2dhfA1 LEU 166 HB3 0.09 -0.07 0.07 -0.04 1.64 1.69 2dhfA1 LEU 166 HG 0.15 0.04 0.12 -0.04 1.64 1.90 2dhfA1 LEU 166 HD13 0.10 -0.01 0.02 -0.04 0.93 1.00 2dhfA1 LEU 166 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 2dhfA1 SER 167 H 0.05 0.04 0.21 -0.55 8.46 8.21 2dhfA1 SER 167 HA 0.05 0.28 0.70 -0.75 4.49 4.77 2dhfA1 SER 167 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2dhfA1 SER 167 HB3 0.03 0.14 0.08 -0.04 3.93 4.14 2dhfA1 ASP 168 H 0.01 -0.04 0.05 -0.55 8.40 7.87 2dhfA1 ASP 168 HA -0.04 0.17 0.63 -0.75 4.63 4.62 2dhfA1 ASP 168 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.71 2dhfA1 ASP 168 HB3 -0.04 0.11 0.05 -0.04 2.70 2.77 2dhfA1 VAL 169 H -0.08 0.05 0.18 -0.55 8.24 7.83 2dhfA1 VAL 169 HA -0.22 0.13 0.59 -0.75 4.13 3.87 2dhfA1 VAL 169 HB -0.16 0.02 0.09 -0.04 2.12 2.04 2dhfA1 VAL 169 HG13 -0.08 -0.00 0.09 -0.04 0.97 0.94 2dhfA1 VAL 169 HG23 -0.14 0.02 0.01 -0.04 0.95 0.81 2dhfA1 GLN 170 H -0.48 0.86 0.53 -0.55 8.47 8.83 2dhfA1 GLN 170 HA -0.31 0.14 0.86 -0.75 4.36 4.30 2dhfA1 GLN 170 HB2 -1.78 0.03 0.07 -0.04 2.15 0.42 2dhfA1 GLN 170 HB3 -0.87 -0.11 0.10 -0.04 2.02 1.10 2dhfA1 GLN 170 HG2 -0.39 0.18 -0.04 -0.04 2.40 2.11 2dhfA1 GLN 170 HG3 -0.53 -0.06 -0.04 -0.04 2.39 1.71 2dhfA1 GLN 170 HE21 0.07 -0.01 -0.00 -0.04 6.97 6.99 2dhfA1 GLN 170 HE22 0.07 -0.07 -0.04 -0.04 7.69 7.60 2dhfA1 GLU 171 H -0.29 0.24 0.20 -0.55 8.60 8.20 2dhfA1 GLU 171 HA -0.14 0.40 0.88 -0.75 4.29 4.67 2dhfA1 GLU 171 HB2 -0.11 0.05 -0.25 -0.04 2.09 1.74 2dhfA1 GLU 171 HB3 -0.06 -0.04 -0.04 -0.04 1.99 1.80 2dhfA1 GLU 171 HG2 -0.01 -0.22 -0.28 -0.04 2.34 1.79 2dhfA1 GLU 171 HG3 -0.03 0.04 -0.38 -0.04 2.34 1.92 2dhfA1 GLU 172 H 0.09 1.04 0.36 -0.55 8.60 9.55 2dhfA1 GLU 172 HA 0.07 0.08 0.72 -0.75 4.29 4.41 2dhfA1 GLU 172 HB2 0.34 -0.01 -0.12 -0.04 2.09 2.26 2dhfA1 GLU 172 HB3 0.11 0.07 0.00 -0.04 1.99 2.13 2dhfA1 GLU 172 HG2 0.09 0.03 0.13 -0.04 2.34 2.55 2dhfA1 GLU 172 HG3 0.11 0.15 0.13 -0.04 2.34 2.69 2dhfA1 LYS 173 H 0.05 0.17 0.14 -0.55 8.42 8.23 2dhfA1 LYS 173 HA 0.04 0.05 0.33 -0.75 4.32 3.99 2dhfA1 LYS 173 HB2 0.07 0.12 0.06 -0.04 1.87 2.08 2dhfA1 LYS 173 HB3 0.05 0.03 0.16 -0.04 1.79 2.00 2dhfA1 LYS 173 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 2dhfA1 LYS 173 HG3 0.06 -0.18 -0.12 -0.04 1.46 1.18 2dhfA1 LYS 173 HD2 0.06 0.18 -0.11 -0.04 1.69 1.78 2dhfA1 LYS 173 HD3 0.07 0.02 -0.13 -0.04 1.68 1.59 2dhfA1 LYS 173 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2dhfA1 LYS 173 HE3 0.05 -0.05 0.01 -0.04 2.99 2.96 2dhfA1 GLY 174 H 0.03 -0.01 -0.44 -0.55 8.43 7.46 2dhfA1 GLY 174 HA2 0.02 -0.02 0.18 -0.51 4.01 3.68 2dhfA1 GLY 174 HA3 0.03 0.11 0.38 -0.51 4.01 4.02 2dhfA1 ILE 175 H 0.06 0.28 -0.26 -0.55 8.25 7.77 2dhfA1 ILE 175 HA 0.06 0.17 0.95 -0.75 4.18 4.60 2dhfA1 ILE 175 HB 0.07 0.04 0.06 -0.04 1.89 2.02 2dhfA1 ILE 175 HG12 0.22 -0.01 -0.10 -0.04 1.49 1.56 2dhfA1 ILE 175 HG13 0.11 -0.01 -0.72 -0.04 1.21 0.55 2dhfA1 ILE 175 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 2dhfA1 ILE 175 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.87 2dhfA1 LYS 176 H 0.01 0.23 0.14 -0.55 8.42 8.25 2dhfA1 LYS 176 HA -0.14 0.39 1.01 -0.75 4.32 4.82 2dhfA1 LYS 176 HB2 -0.04 -0.01 0.16 -0.04 1.87 1.94 2dhfA1 LYS 176 HB3 -0.09 -0.02 -0.03 -0.04 1.79 1.61 2dhfA1 LYS 176 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 2dhfA1 LYS 176 HG3 -0.12 0.06 0.05 -0.04 1.46 1.41 2dhfA1 LYS 176 HD2 -0.10 0.02 -0.14 -0.04 1.69 1.43 2dhfA1 LYS 176 HD3 -0.06 -0.19 -0.28 -0.04 1.68 1.11 2dhfA1 LYS 176 HE2 -0.04 -0.04 -0.12 -0.04 2.99 2.75 2dhfA1 LYS 176 HE3 -0.03 0.02 -0.13 -0.04 2.99 2.82 2dhfA1 TYR 177 H -0.43 0.56 0.33 -0.55 8.29 8.19 2dhfA1 TYR 177 HA -0.22 0.38 0.85 -0.75 4.56 4.81 2dhfA1 TYR 177 HB2 -0.38 0.01 -0.12 -0.04 3.06 2.53 2dhfA1 TYR 177 HB3 -0.30 0.01 -0.14 -0.04 2.98 2.51 2dhfA1 TYR 177 HD2 -0.48 0.06 -0.44 -0.04 7.15 6.24 2dhfA1 TYR 177 HE2 -0.18 0.01 -0.19 -0.04 6.85 6.45 2dhfA1 LYS 178 H -0.16 0.49 0.32 -0.55 8.42 8.52 2dhfA1 LYS 178 HA -0.49 0.14 0.69 -0.75 4.32 3.91 2dhfA1 LYS 178 HB2 -0.12 0.13 -0.09 -0.04 1.87 1.75 2dhfA1 LYS 178 HB3 -0.18 0.08 -0.02 -0.04 1.79 1.62 2dhfA1 LYS 178 HG2 -0.12 -0.01 -0.14 -0.04 1.46 1.15 2dhfA1 LYS 178 HG3 -0.12 -0.06 -0.01 -0.04 1.46 1.22 2dhfA1 LYS 178 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.52 2dhfA1 LYS 178 HD3 -0.06 -0.00 -0.07 -0.04 1.68 1.50 2dhfA1 LYS 178 HE2 -0.06 0.14 -0.06 -0.04 2.99 2.97 2dhfA1 LYS 178 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 2dhfA1 PHE 179 H -0.33 0.28 0.15 -0.55 8.34 7.88 2dhfA1 PHE 179 HA -0.06 0.12 0.81 -0.75 4.62 4.74 2dhfA1 PHE 179 HB2 -0.05 0.12 0.08 -0.04 3.15 3.26 2dhfA1 PHE 179 HB3 -0.04 0.05 -0.10 -0.04 3.06 2.93 2dhfA1 PHE 179 HD2 -0.24 0.12 -0.01 -0.04 7.28 7.10 2dhfA1 PHE 179 HE2 -0.28 -0.02 -0.04 -0.04 7.38 7.01 2dhfA1 PHE 179 HZ -0.08 -0.04 -0.08 -0.04 7.32 7.08 2dhfA1 GLU 180 H 0.11 0.79 0.43 -0.55 8.60 9.39 2dhfA1 GLU 180 HA -0.05 0.18 0.75 -0.75 4.29 4.41 2dhfA1 GLU 180 HB2 0.09 0.03 0.09 -0.04 2.09 2.25 2dhfA1 GLU 180 HB3 -0.27 -0.02 -0.07 -0.04 1.99 1.59 2dhfA1 GLU 180 HG2 -0.06 0.07 -0.14 -0.04 2.34 2.17 2dhfA1 GLU 180 HG3 -0.01 -0.03 -0.32 -0.04 2.34 1.95 2dhfA1 VAL 181 H -0.24 0.28 0.15 -0.55 8.24 7.89 2dhfA1 VAL 181 HA -0.30 0.33 1.14 -0.75 4.13 4.54 2dhfA1 VAL 181 HB -0.21 0.03 0.15 -0.04 2.12 2.05 2dhfA1 VAL 181 HG13 -0.74 0.01 -0.10 -0.04 0.97 0.10 2dhfA1 VAL 181 HG23 -0.55 0.00 -0.16 -0.04 0.95 0.20 2dhfA1 TYR 182 H 0.09 0.61 0.34 -0.55 8.29 8.78 2dhfA1 TYR 182 HA 0.05 0.24 0.81 -0.75 4.56 4.91 2dhfA1 TYR 182 HB2 0.07 -0.05 0.03 -0.04 3.06 3.07 2dhfA1 TYR 182 HB3 0.25 -0.01 -0.05 -0.04 2.98 3.13 2dhfA1 TYR 182 HD2 0.04 0.07 -0.24 -0.04 7.15 6.99 2dhfA1 TYR 182 HE2 0.02 0.00 -0.14 -0.04 6.85 6.69 2dhfA1 GLU 183 H 0.24 0.32 0.42 -0.55 8.60 9.04 2dhfA1 GLU 183 HA 0.16 0.25 1.03 -0.75 4.29 4.98 2dhfA1 GLU 183 HB2 0.08 0.03 0.06 -0.04 2.09 2.22 2dhfA1 GLU 183 HB3 0.10 -0.05 0.08 -0.04 1.99 2.08 2dhfA1 GLU 183 HG2 0.16 0.06 0.11 -0.04 2.34 2.63 2dhfA1 GLU 183 HG3 0.05 0.11 0.08 -0.04 2.34 2.55 2dhfA1 LYS 184 H 0.04 0.62 0.44 -0.55 8.42 8.96 2dhfA1 LYS 184 HA -0.14 0.15 0.73 -0.75 4.32 4.30 2dhfA1 LYS 184 HB2 -0.60 0.11 0.08 -0.04 1.87 1.43 2dhfA1 LYS 184 HB3 -1.06 -0.10 -0.26 -0.04 1.79 0.32 2dhfA1 LYS 184 HG2 -0.10 -0.18 0.05 -0.04 1.46 1.18 2dhfA1 LYS 184 HG3 -0.13 0.11 -0.22 -0.04 1.46 1.18 2dhfA1 LYS 184 HD2 -0.80 -0.14 -0.09 -0.04 1.69 0.62 2dhfA1 LYS 184 HD3 -0.00 0.04 -0.08 -0.04 1.68 1.60 2dhfA1 LYS 184 HE2 -0.09 -0.06 -0.00 -0.04 2.99 2.79 2dhfA1 LYS 184 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.83 2dhfA1 ASN 185 H -0.06 0.16 0.12 -0.55 8.53 8.20 2dhfA1 ASN 185 HA 0.07 0.20 0.25 -0.75 4.76 4.53 2dhfA1 ASN 185 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 2dhfA1 ASN 185 HB3 0.07 0.03 0.18 -0.04 2.79 3.03 2dhfA1 ASN 185 HD21 0.01 0.02 -0.13 -0.04 7.03 6.89 2dhfA1 ASN 185 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64