============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 1 0.900 19.048 21.095 -44.670 -99.200 -91.000 HIS 2 0.900 21.667 27.877 -48.120 -99.200 -91.000 HIS 3 0.900 26.847 27.409 -43.943 -99.200 -91.000 HIS 6 0.900 19.114 15.486 -46.978 -99.200 -91.000 HIS 7 0.900 28.044 11.746 -43.819 -99.200 -91.000 TYR 21 0.840 15.629 4.047 -19.015 -99.200 -91.000 TYR 24 0.840 11.246 -1.056 -19.165 -99.200 -91.000 PHE 27 1.000 13.813 -0.550 -33.035 -99.200 -91.000 PHE 41 1.000 17.410 22.317 -29.770 -99.200 -91.000 HIS 42 0.900 22.621 14.796 -30.476 -99.200 -91.000 TYR 51 0.840 6.305 -2.449 -22.417 -99.200 -91.000 PHE 63 1.000 7.085 16.319 -27.038 -99.200 -91.000 TYR 70 0.840 15.340 27.173 -31.747 -99.200 -91.000 PHE 75 1.000 11.282 22.904 -34.541 -99.200 -91.000 HIS 85 0.900 15.451 -5.119 -45.352 -99.200 -91.000 PHE 130 1.000 -8.092 16.127 -35.182 -99.200 -91.000 TYR 131 0.840 -3.411 20.350 -39.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dmoA1 HIS -2 HA -0.02 -0.03 0.15 -0.75 4.63 3.97 3dmoA1 HIS -2 HB2 0.02 -0.08 0.09 -0.04 3.26 3.25 3dmoA1 HIS -2 HB3 0.01 0.02 0.01 -0.04 3.20 3.20 3dmoA1 HIS -2 HD2 0.02 0.04 -0.07 -0.04 6.97 6.91 3dmoA1 HIS -2 HE1 -0.03 -0.13 -0.05 -0.04 7.75 7.50 3dmoA1 HIS -1 H -0.22 0.19 0.08 -0.55 8.41 7.91 3dmoA1 HIS -1 HA -0.19 0.06 0.29 -0.75 4.63 4.05 3dmoA1 HIS -1 HB2 -0.28 -0.02 0.07 -0.04 3.26 2.99 3dmoA1 HIS -1 HB3 -0.44 -0.00 -0.00 -0.04 3.20 2.71 3dmoA1 HIS -1 HD2 -0.04 0.01 0.04 -0.04 6.97 6.94 3dmoA1 HIS -1 HE1 -0.07 -0.01 0.01 -0.04 7.75 7.63 3dmoA1 HIS 0 H 0.11 0.08 -0.39 -0.55 8.41 7.66 3dmoA1 HIS 0 HA 0.07 0.19 0.79 -0.75 4.63 4.93 3dmoA1 HIS 0 HB2 0.07 0.03 -0.01 -0.04 3.26 3.31 3dmoA1 HIS 0 HB3 0.05 -0.00 0.13 -0.04 3.20 3.33 3dmoA1 HIS 0 HD2 0.08 0.02 -0.05 -0.04 6.97 6.98 3dmoA1 HIS 0 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.66 3dmoA1 MET 1 H 0.16 0.63 -0.31 -0.55 8.47 8.41 3dmoA1 MET 1 HA 0.11 0.07 0.85 -0.75 4.52 4.79 3dmoA1 MET 1 HB2 0.10 0.01 -0.13 -0.04 2.15 2.09 3dmoA1 MET 1 HB3 0.17 0.06 0.08 -0.04 2.03 2.29 3dmoA1 MET 1 HG2 -0.03 -0.02 -0.11 -0.04 2.63 2.42 3dmoA1 MET 1 HG3 0.02 0.07 -0.28 -0.04 2.56 2.33 3dmoA1 MET 1 HE3 0.04 0.02 -0.10 -0.04 2.10 2.02 3dmoA1 THR 2 H 0.10 0.09 0.04 -0.55 8.28 7.97 3dmoA1 THR 2 HA 0.07 0.26 0.61 -0.75 4.39 4.57 3dmoA1 THR 2 HB 0.07 -0.05 0.14 -0.04 4.32 4.44 3dmoA1 THR 2 HG23 0.05 0.06 -0.02 -0.04 1.22 1.27 3dmoA1 HIS 3 H 0.01 0.23 0.14 -0.55 8.41 8.24 3dmoA1 HIS 3 HA 0.01 0.14 0.49 -0.75 4.63 4.52 3dmoA1 HIS 3 HB2 0.06 -0.02 0.10 -0.04 3.26 3.37 3dmoA1 HIS 3 HB3 0.03 0.03 -0.03 -0.04 3.20 3.19 3dmoA1 HIS 3 HD2 0.03 0.01 -0.11 -0.04 6.97 6.86 3dmoA1 HIS 3 HE1 0.06 0.03 -0.02 -0.04 7.75 7.78 3dmoA1 HIS 4 H 0.21 0.11 -0.12 -0.55 8.41 8.06 3dmoA1 HIS 4 HA 0.04 0.11 0.36 -0.75 4.63 4.39 3dmoA1 HIS 4 HB2 0.04 0.05 0.06 -0.04 3.26 3.37 3dmoA1 HIS 4 HB3 0.03 -0.03 0.04 -0.04 3.20 3.20 3dmoA1 HIS 4 HD2 0.01 0.02 -0.01 -0.04 6.97 6.95 3dmoA1 HIS 4 HE1 0.01 0.03 -0.07 -0.04 7.75 7.68 3dmoA1 ALA 5 H 0.12 0.05 -0.29 -0.55 8.40 7.73 3dmoA1 ALA 5 HA -0.04 0.08 0.42 -0.75 4.34 4.05 3dmoA1 ALA 5 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 3dmoA1 LEU 6 H 0.03 0.48 -0.28 -0.55 8.37 8.05 3dmoA1 LEU 6 HA -0.01 0.05 0.35 -0.75 4.35 3.98 3dmoA1 LEU 6 HB2 0.01 0.18 0.05 -0.04 1.64 1.84 3dmoA1 LEU 6 HB3 -0.04 0.01 -0.09 -0.04 1.64 1.48 3dmoA1 LEU 6 HG -0.08 0.05 -0.14 -0.04 1.64 1.44 3dmoA1 LEU 6 HD13 -0.10 -0.00 -0.25 -0.04 0.93 0.54 3dmoA1 LEU 6 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.62 3dmoA1 ILE 7 H -0.05 0.56 -0.20 -0.55 8.25 8.01 3dmoA1 ILE 7 HA -0.08 0.00 0.40 -0.75 4.18 3.75 3dmoA1 ILE 7 HB -0.10 0.10 0.11 -0.04 1.89 1.96 3dmoA1 ILE 7 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.28 3dmoA1 ILE 7 HG13 -0.05 0.02 -0.03 -0.04 1.21 1.11 3dmoA1 ILE 7 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.61 3dmoA1 ILE 7 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.64 3dmoA1 GLU 8 H -0.19 0.52 -0.19 -0.55 8.60 8.19 3dmoA1 GLU 8 HA -0.12 0.02 0.40 -0.75 4.29 3.82 3dmoA1 GLU 8 HB2 -0.14 0.11 0.13 -0.04 2.09 2.15 3dmoA1 GLU 8 HB3 -0.09 -0.02 -0.01 -0.04 1.99 1.83 3dmoA1 GLU 8 HG2 -0.62 0.15 0.03 -0.04 2.34 1.86 3dmoA1 GLU 8 HG3 -0.20 -0.03 -0.02 -0.04 2.34 2.05 3dmoA1 ALA 9 H -0.06 0.42 -0.33 -0.55 8.40 7.89 3dmoA1 ALA 9 HA -0.01 0.04 0.50 -0.75 4.34 4.12 3dmoA1 ALA 9 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 3dmoA1 ALA 10 H -0.09 0.51 -0.22 -0.55 8.40 8.05 3dmoA1 ALA 10 HA -0.16 0.04 0.12 -0.75 4.34 3.58 3dmoA1 ALA 10 HB3 -0.09 0.04 -0.15 -0.04 1.41 1.17 3dmoA1 LYS 11 H -0.11 0.58 -0.24 -0.55 8.42 8.10 3dmoA1 LYS 11 HA -0.10 -0.01 0.43 -0.75 4.32 3.88 3dmoA1 LYS 11 HB2 -0.09 0.12 0.07 -0.04 1.87 1.94 3dmoA1 LYS 11 HB3 -0.07 -0.03 -0.04 -0.04 1.79 1.61 3dmoA1 LYS 11 HG2 -0.08 -0.07 -0.08 -0.04 1.46 1.19 3dmoA1 LYS 11 HG3 -0.09 0.15 -0.05 -0.04 1.46 1.44 3dmoA1 LYS 11 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.46 3dmoA1 LYS 11 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.52 3dmoA1 LYS 11 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.86 3dmoA1 LYS 11 HE3 -0.06 -0.02 -0.09 -0.04 2.99 2.79 3dmoA1 ALA 12 H -0.14 0.44 -0.24 -0.55 8.40 7.92 3dmoA1 ALA 12 HA -0.08 0.03 0.50 -0.75 4.34 4.04 3dmoA1 ALA 12 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 3dmoA1 ALA 13 H -0.44 0.55 -0.18 -0.55 8.40 7.78 3dmoA1 ALA 13 HA -0.26 0.01 0.44 -0.75 4.34 3.77 3dmoA1 ALA 13 HB3 -0.36 0.03 0.22 -0.04 1.41 1.26 3dmoA1 ARG 14 H -0.15 0.51 -0.16 -0.55 8.46 8.11 3dmoA1 ARG 14 HA -0.09 0.06 0.17 -0.75 4.34 3.73 3dmoA1 ARG 14 HB2 -0.11 -0.05 0.03 -0.04 1.90 1.73 3dmoA1 ARG 14 HB3 -0.10 0.22 0.07 -0.04 1.80 1.94 3dmoA1 ARG 14 HG2 -0.11 0.03 -0.33 -0.04 1.67 1.22 3dmoA1 ARG 14 HG3 -0.13 -0.18 -0.50 -0.04 1.67 0.82 3dmoA1 ARG 14 HD2 -0.15 0.04 -0.17 -0.04 3.22 2.89 3dmoA1 ARG 14 HD3 -0.12 0.02 -0.15 -0.04 3.22 2.93 3dmoA1 GLU 15 H -0.08 0.36 -0.48 -0.55 8.60 7.86 3dmoA1 GLU 15 HA -0.05 -0.02 0.33 -0.75 4.29 3.80 3dmoA1 GLU 15 HB2 -0.04 0.23 0.09 -0.04 2.09 2.34 3dmoA1 GLU 15 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 3dmoA1 GLU 15 HG2 -0.06 0.21 0.08 -0.04 2.34 2.53 3dmoA1 GLU 15 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.24 3dmoA1 LYS 16 H -0.03 0.49 -0.42 -0.55 8.42 7.91 3dmoA1 LYS 16 HA 0.01 0.12 0.65 -0.75 4.32 4.35 3dmoA1 LYS 16 HB2 0.02 0.13 0.07 -0.04 1.87 2.04 3dmoA1 LYS 16 HB3 0.03 -0.08 0.11 -0.04 1.79 1.81 3dmoA1 LYS 16 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 3dmoA1 LYS 16 HG3 0.01 0.05 -0.08 -0.04 1.46 1.40 3dmoA1 LYS 16 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.66 3dmoA1 LYS 16 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 3dmoA1 LYS 16 HE2 0.10 0.07 -0.09 -0.04 2.99 3.03 3dmoA1 LYS 16 HE3 0.07 0.06 0.03 -0.04 2.99 3.11 3dmoA1 ALA 17 H -0.01 0.41 -0.25 -0.55 8.40 8.00 3dmoA1 ALA 17 HA 0.04 0.04 0.39 -0.75 4.34 4.05 3dmoA1 ALA 17 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.48 3dmoA1 TYR 18 H 0.14 0.53 0.27 -0.55 8.29 8.68 3dmoA1 TYR 18 HA -0.01 0.17 0.83 -0.75 4.56 4.80 3dmoA1 TYR 18 HB2 0.01 0.13 0.13 -0.04 3.06 3.30 3dmoA1 TYR 18 HB3 0.03 -0.06 0.36 -0.04 2.98 3.27 3dmoA1 TYR 18 HD2 0.03 0.01 0.11 -0.04 7.15 7.26 3dmoA1 TYR 18 HE2 0.07 0.07 -0.01 -0.04 6.85 6.94 3dmoA1 ALA 19 H -0.15 0.30 -0.19 -0.55 8.40 7.81 3dmoA1 ALA 19 HA -0.16 0.10 0.79 -0.75 4.34 4.31 3dmoA1 ALA 19 HB3 -0.04 -0.01 -0.09 -0.04 1.41 1.23 3dmoA1 PRO 20 HA -0.25 0.17 0.40 -0.51 4.44 4.26 3dmoA1 PRO 20 HB2 -0.51 0.07 0.01 -0.04 2.28 1.81 3dmoA1 PRO 20 HB3 -0.34 0.07 0.05 -0.04 2.02 1.75 3dmoA1 PRO 20 HG2 -1.35 0.02 -0.12 -0.04 2.03 0.54 3dmoA1 PRO 20 HG3 -0.78 0.09 -0.04 -0.04 2.03 1.26 3dmoA1 PRO 20 HD2 -0.71 0.08 -0.11 -0.04 3.68 2.90 3dmoA1 PRO 20 HD3 -1.23 0.11 -0.15 -0.04 3.65 2.34 3dmoA1 TYR 21 H -0.19 -0.04 -0.39 -0.55 8.29 7.11 3dmoA1 TYR 21 HA -0.02 0.25 0.70 -0.75 4.56 4.74 3dmoA1 TYR 21 HB2 -0.23 -0.09 0.04 -0.04 3.06 2.74 3dmoA1 TYR 21 HB3 -0.02 0.07 -0.01 -0.04 2.98 2.97 3dmoA1 TYR 21 HD2 -0.00 -0.01 -0.09 -0.04 7.15 7.01 3dmoA1 TYR 21 HE2 0.04 0.04 -0.23 -0.04 6.85 6.67 3dmoA1 SER 22 H -0.02 -0.02 -0.00 -0.55 8.46 7.87 3dmoA1 SER 22 HA -0.01 0.20 0.65 -0.75 4.49 4.57 3dmoA1 SER 22 HB2 -0.00 0.06 0.08 -0.04 3.95 4.04 3dmoA1 SER 22 HB3 -0.09 -0.01 0.09 -0.04 3.93 3.88 3dmoA1 ASN 23 H -0.04 0.20 -0.24 -0.55 8.53 7.91 3dmoA1 ASN 23 HA -0.04 0.15 0.27 -0.75 4.76 4.39 3dmoA1 ASN 23 HB2 0.01 0.19 0.05 -0.04 2.88 3.09 3dmoA1 ASN 23 HB3 -0.00 -0.05 0.22 -0.04 2.79 2.92 3dmoA1 ASN 23 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.90 3dmoA1 ASN 23 HD22 -0.01 0.03 -0.19 -0.04 7.74 7.53 3dmoA1 PHE 24 H 0.11 -0.01 -0.32 -0.55 8.34 7.57 3dmoA1 PHE 24 HA -0.03 0.20 0.84 -0.75 4.62 4.87 3dmoA1 PHE 24 HB2 -0.04 0.15 -0.13 -0.04 3.15 3.09 3dmoA1 PHE 24 HB3 -0.05 -0.11 0.09 -0.04 3.06 2.95 3dmoA1 PHE 24 HD2 -0.03 0.00 -0.04 -0.04 7.28 7.17 3dmoA1 PHE 24 HE2 -0.02 0.07 -0.07 -0.04 7.38 7.33 3dmoA1 PHE 24 HZ -0.02 -0.05 -0.15 -0.04 7.32 7.06 3dmoA1 LYS 25 H -0.26 0.24 0.06 -0.55 8.42 7.91 3dmoA1 LYS 25 HA -0.11 0.02 0.65 -0.75 4.32 4.13 3dmoA1 LYS 25 HB2 -0.16 -0.02 0.09 -0.04 1.87 1.73 3dmoA1 LYS 25 HB3 -0.11 0.20 0.02 -0.04 1.79 1.85 3dmoA1 LYS 25 HG2 -0.06 -0.07 -0.12 -0.04 1.46 1.17 3dmoA1 LYS 25 HG3 -0.08 -0.03 -0.14 -0.04 1.46 1.17 3dmoA1 LYS 25 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.51 3dmoA1 LYS 25 HD3 -0.06 0.20 -0.01 -0.04 1.68 1.77 3dmoA1 LYS 25 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.86 3dmoA1 LYS 25 HE3 -0.05 -0.06 -0.07 -0.04 2.99 2.77 3dmoA1 VAL 26 H -0.09 0.13 0.34 -0.55 8.24 8.06 3dmoA1 VAL 26 HA -0.18 0.35 1.09 -0.75 4.13 4.64 3dmoA1 VAL 26 HB -0.02 -0.22 0.14 -0.04 2.12 1.97 3dmoA1 VAL 26 HG13 -0.03 0.03 -0.05 -0.04 0.97 0.87 3dmoA1 VAL 26 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 3dmoA1 GLY 27 H -0.10 0.61 0.39 -0.55 8.43 8.78 3dmoA1 GLY 27 HA2 -0.08 0.28 0.99 -0.51 4.01 4.68 3dmoA1 GLY 27 HA3 -0.11 0.18 0.48 -0.51 4.01 4.05 3dmoA1 ALA 28 H -0.08 0.70 0.41 -0.55 8.40 8.89 3dmoA1 ALA 28 HA -0.07 0.34 0.92 -0.75 4.34 4.78 3dmoA1 ALA 28 HB3 -0.07 -0.03 -0.17 -0.04 1.41 1.10 3dmoA1 ALA 29 H -0.05 0.57 0.35 -0.55 8.40 8.72 3dmoA1 ALA 29 HA 0.06 0.35 0.85 -0.75 4.34 4.85 3dmoA1 ALA 29 HB3 0.00 0.02 -0.12 -0.04 1.41 1.27 3dmoA1 LEU 30 H 0.07 0.65 0.32 -0.55 8.37 8.87 3dmoA1 LEU 30 HA -0.03 0.24 0.99 -0.75 4.35 4.80 3dmoA1 LEU 30 HB2 -0.11 -0.07 -0.08 -0.04 1.64 1.33 3dmoA1 LEU 30 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 3dmoA1 LEU 30 HG -0.04 0.02 -0.28 -0.04 1.64 1.30 3dmoA1 LEU 30 HD13 -0.30 0.04 -0.11 -0.04 0.93 0.52 3dmoA1 LEU 30 HD23 -0.68 -0.01 -0.24 -0.04 0.89 -0.08 3dmoA1 VAL 31 H 0.01 0.72 0.40 -0.55 8.24 8.82 3dmoA1 VAL 31 HA 0.06 0.39 1.11 -0.75 4.13 4.93 3dmoA1 VAL 31 HB -0.01 -0.05 -0.10 -0.04 2.12 1.92 3dmoA1 VAL 31 HG13 -0.08 0.00 0.04 -0.04 0.97 0.89 3dmoA1 VAL 31 HG23 0.04 0.05 -0.19 -0.04 0.95 0.82 3dmoA1 THR 32 H 0.04 0.55 0.22 -0.55 8.28 8.55 3dmoA1 THR 32 HA 0.11 0.13 0.75 -0.75 4.39 4.63 3dmoA1 THR 32 HB -0.25 0.10 0.25 -0.04 4.32 4.37 3dmoA1 THR 32 HG23 -0.35 0.07 -0.06 -0.04 1.22 0.84 3dmoA1 ASN 33 H -0.01 0.75 0.32 -0.55 8.53 9.04 3dmoA1 ASN 33 HA 0.05 0.10 0.46 -0.75 4.76 4.61 3dmoA1 ASN 33 HB2 0.04 0.01 0.07 -0.04 2.88 2.95 3dmoA1 ASN 33 HB3 0.01 0.07 0.06 -0.04 2.79 2.88 3dmoA1 ASN 33 HD21 0.03 -0.00 0.06 -0.04 7.03 7.07 3dmoA1 ASN 33 HD22 0.00 0.04 0.04 -0.04 7.74 7.79 3dmoA1 ASP 34 H 0.14 0.05 -0.20 -0.55 8.40 7.83 3dmoA1 ASP 34 HA 0.09 0.25 0.83 -0.75 4.63 5.04 3dmoA1 ASP 34 HB2 0.10 0.03 0.16 -0.04 2.71 2.96 3dmoA1 ASP 34 HB3 0.11 0.03 0.02 -0.04 2.70 2.82 3dmoA1 GLY 35 H 0.07 0.45 -0.40 -0.55 8.43 8.01 3dmoA1 GLY 35 HA2 0.07 0.06 0.21 -0.51 4.01 3.85 3dmoA1 GLY 35 HA3 0.07 0.09 0.30 -0.51 4.01 3.96 3dmoA1 LYS 36 H 0.04 -0.03 -0.25 -0.55 8.42 7.63 3dmoA1 LYS 36 HA -0.06 0.12 0.60 -0.75 4.32 4.23 3dmoA1 LYS 36 HB2 0.08 0.03 0.01 -0.04 1.87 1.95 3dmoA1 LYS 36 HB3 -0.01 -0.06 0.00 -0.04 1.79 1.68 3dmoA1 LYS 36 HG2 -0.58 0.07 -0.13 -0.04 1.46 0.77 3dmoA1 LYS 36 HG3 -0.18 -0.00 0.07 -0.04 1.46 1.31 3dmoA1 LYS 36 HD2 0.16 -0.01 -0.02 -0.04 1.69 1.78 3dmoA1 LYS 36 HD3 0.29 0.01 -0.04 -0.04 1.68 1.90 3dmoA1 LYS 36 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.88 3dmoA1 LYS 36 HE3 0.07 0.01 0.00 -0.04 2.99 3.03 3dmoA1 VAL 37 H -0.20 0.18 0.21 -0.55 8.24 7.87 3dmoA1 VAL 37 HA -0.01 0.40 1.05 -0.75 4.13 4.82 3dmoA1 VAL 37 HB -0.11 -0.03 0.10 -0.04 2.12 2.04 3dmoA1 VAL 37 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 3dmoA1 VAL 37 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.77 3dmoA1 PHE 38 H 0.16 0.68 0.36 -0.55 8.34 8.99 3dmoA1 PHE 38 HA -0.06 0.16 0.95 -0.75 4.62 4.91 3dmoA1 PHE 38 HB2 -0.06 -0.05 0.11 -0.04 3.15 3.11 3dmoA1 PHE 38 HB3 -0.02 0.09 0.02 -0.04 3.06 3.11 3dmoA1 PHE 38 HD2 -0.04 0.03 -0.16 -0.04 7.28 7.07 3dmoA1 PHE 38 HE2 -0.16 -0.00 -0.12 -0.04 7.38 7.06 3dmoA1 PHE 38 HZ 0.25 0.05 -0.04 -0.04 7.32 7.53 3dmoA1 HIS 39 H 0.05 0.16 0.14 -0.55 8.41 8.22 3dmoA1 HIS 39 HA 0.00 0.22 0.86 -0.75 4.63 4.95 3dmoA1 HIS 39 HB2 0.01 -0.02 0.11 -0.04 3.26 3.33 3dmoA1 HIS 39 HB3 0.00 0.03 -0.01 -0.04 3.20 3.19 3dmoA1 HIS 39 HD2 -0.02 -0.05 -0.23 -0.04 6.97 6.62 3dmoA1 HIS 39 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 3dmoA1 GLY 40 H 0.02 0.66 0.41 -0.55 8.43 8.98 3dmoA1 GLY 40 HA2 0.04 0.15 0.56 -0.51 4.01 4.26 3dmoA1 GLY 40 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 3dmoA1 CYS 41 H 0.02 0.32 0.15 -0.55 8.50 8.44 3dmoA1 CYS 41 HA -0.03 0.19 0.68 -0.75 4.58 4.67 3dmoA1 CYS 41 HB2 -0.00 -0.02 0.17 -0.04 2.97 3.08 3dmoA1 CYS 41 HB3 -0.02 0.19 -0.15 -0.04 2.97 2.95 3dmoA1 ASN 42 H -0.01 0.23 0.27 -0.55 8.53 8.48 3dmoA1 ASN 42 HA 0.03 0.19 0.68 -0.75 4.76 4.91 3dmoA1 ASN 42 HB2 0.04 0.09 0.12 -0.04 2.88 3.09 3dmoA1 ASN 42 HB3 0.02 -0.25 0.22 -0.04 2.79 2.74 3dmoA1 ASN 42 HD21 0.03 0.42 0.19 -0.04 7.03 7.63 3dmoA1 ASN 42 HD22 0.05 -0.06 0.04 -0.04 7.74 7.73 3dmoA1 VAL 43 H 0.07 0.61 0.32 -0.55 8.24 8.69 3dmoA1 VAL 43 HA 0.21 0.15 0.98 -0.75 4.13 4.72 3dmoA1 VAL 43 HB 0.11 -0.07 0.22 -0.04 2.12 2.34 3dmoA1 VAL 43 HG13 0.15 0.02 0.01 -0.04 0.97 1.10 3dmoA1 VAL 43 HG23 0.09 0.04 -0.16 -0.04 0.95 0.87 3dmoA1 GLU 44 H 0.21 0.62 0.31 -0.55 8.60 9.19 3dmoA1 GLU 44 HA 0.08 0.05 0.69 -0.75 4.29 4.36 3dmoA1 GLU 44 HB2 0.05 -0.00 0.10 -0.04 2.09 2.20 3dmoA1 GLU 44 HB3 0.16 -0.01 0.11 -0.04 1.99 2.21 3dmoA1 GLU 44 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 3dmoA1 GLU 44 HG3 0.01 0.17 0.08 -0.04 2.34 2.56 3dmoA1 ASN 45 H 0.00 0.24 0.12 -0.55 8.53 8.36 3dmoA1 ASN 45 HA 0.20 0.15 0.62 -0.75 4.76 4.98 3dmoA1 ASN 45 HB2 0.09 0.17 -0.32 -0.04 2.88 2.78 3dmoA1 ASN 45 HB3 0.03 0.10 -0.14 -0.04 2.79 2.74 3dmoA1 ASN 45 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 3dmoA1 ASN 45 HD22 0.09 0.12 0.01 -0.04 7.74 7.92 3dmoA1 ALA 46 H 0.00 0.19 0.08 -0.55 8.40 8.13 3dmoA1 ALA 46 HA -0.85 0.08 0.36 -0.75 4.34 3.18 3dmoA1 ALA 46 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 3dmoA1 SER 47 H -0.04 0.08 -0.22 -0.55 8.46 7.74 3dmoA1 SER 47 HA -0.08 0.15 0.80 -0.75 4.49 4.61 3dmoA1 SER 47 HB2 -0.03 0.06 0.06 -0.04 3.95 4.01 3dmoA1 SER 47 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 3dmoA1 TYR 48 H -0.01 0.25 0.06 -0.55 8.29 8.04 3dmoA1 TYR 48 HA -0.11 0.12 0.19 -0.75 4.56 4.01 3dmoA1 TYR 48 HB2 -0.06 -0.01 0.11 -0.04 3.06 3.06 3dmoA1 TYR 48 HB3 -0.04 0.00 0.02 -0.04 2.98 2.91 3dmoA1 TYR 48 HD2 -0.15 0.03 -0.04 -0.04 7.15 6.95 3dmoA1 TYR 48 HE2 -0.17 0.01 0.01 -0.04 6.85 6.66 3dmoA1 GLY 49 H 0.06 0.06 -0.27 -0.55 8.43 7.74 3dmoA1 GLY 49 HA2 0.04 0.06 0.39 -0.51 4.01 3.99 3dmoA1 GLY 49 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 3dmoA1 LEU 50 H 0.04 0.45 -0.40 -0.55 8.37 7.91 3dmoA1 LEU 50 HA 0.03 0.19 0.78 -0.75 4.35 4.60 3dmoA1 LEU 50 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 3dmoA1 LEU 50 HB3 0.04 -0.01 0.09 -0.04 1.64 1.73 3dmoA1 LEU 50 HG 0.02 -0.04 -0.32 -0.04 1.64 1.26 3dmoA1 LEU 50 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 3dmoA1 LEU 50 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 3dmoA1 CYS 51 H 0.03 0.41 -0.10 -0.55 8.50 8.30 3dmoA1 CYS 51 HA 0.06 0.17 0.64 -0.75 4.58 4.70 3dmoA1 CYS 51 HB2 -0.00 0.05 0.11 -0.04 2.97 3.08 3dmoA1 CYS 51 HB3 0.00 -0.06 -0.01 -0.04 2.97 2.87 3dmoA1 ASN 52 H 0.07 0.64 0.38 -0.55 8.53 9.08 3dmoA1 ASN 52 HA 0.06 0.13 0.88 -0.75 4.76 5.08 3dmoA1 ASN 52 HB2 0.10 0.14 0.03 -0.04 2.88 3.11 3dmoA1 ASN 52 HB3 0.09 -0.01 0.13 -0.04 2.79 2.95 3dmoA1 ASN 52 HD21 0.06 -0.10 -0.26 -0.04 7.03 6.68 3dmoA1 ASN 52 HD22 0.09 0.04 -0.09 -0.04 7.74 7.73 3dmoA1 CYS 53 H 0.01 0.13 0.10 -0.55 8.50 8.20 3dmoA1 CYS 53 HA 0.01 0.14 0.59 -0.75 4.58 4.57 3dmoA1 CYS 53 HB2 -0.04 -0.05 0.06 -0.04 2.97 2.90 3dmoA1 CYS 53 HB3 -0.02 -0.08 0.02 -0.04 2.97 2.85 3dmoA1 ALA 54 H -0.01 0.17 -0.03 -0.55 8.40 7.98 3dmoA1 ALA 54 HA -0.03 0.21 -0.11 -0.75 4.34 3.66 3dmoA1 ALA 54 HB3 -0.04 0.06 -0.34 -0.04 1.41 1.04 3dmoA1 GLU 55 H -0.07 0.07 -0.25 -0.55 8.60 7.81 3dmoA1 GLU 55 HA -0.12 0.13 0.21 -0.75 4.29 3.75 3dmoA1 GLU 55 HB2 -0.11 -0.11 -0.03 -0.04 2.09 1.80 3dmoA1 GLU 55 HB3 -0.12 0.11 -0.10 -0.04 1.99 1.83 3dmoA1 GLU 55 HG2 -0.07 0.10 -0.11 -0.04 2.34 2.22 3dmoA1 GLU 55 HG3 -0.07 0.07 -0.09 -0.04 2.34 2.20 3dmoA1 ARG 56 H -0.17 0.01 -0.36 -0.55 8.46 7.39 3dmoA1 ARG 56 HA -0.61 0.09 0.38 -0.75 4.34 3.44 3dmoA1 ARG 56 HB2 -0.20 -0.02 0.07 -0.04 1.90 1.71 3dmoA1 ARG 56 HB3 -0.77 0.09 -0.03 -0.04 1.80 1.05 3dmoA1 ARG 56 HG2 -0.31 0.06 -0.04 -0.04 1.67 1.34 3dmoA1 ARG 56 HG3 -0.17 -0.13 -0.05 -0.04 1.67 1.28 3dmoA1 ARG 56 HD2 0.10 0.10 -0.04 -0.04 3.22 3.34 3dmoA1 ARG 56 HD3 0.02 0.08 -0.15 -0.04 3.22 3.13 3dmoA1 THR 57 H -0.15 0.53 -0.16 -0.55 8.28 7.95 3dmoA1 THR 57 HA 0.02 0.03 0.43 -0.75 4.39 4.11 3dmoA1 THR 57 HB -0.02 -0.03 0.18 -0.04 4.32 4.40 3dmoA1 THR 57 HG23 0.05 0.02 -0.02 -0.04 1.22 1.22 3dmoA1 ALA 58 H -0.11 0.54 -0.17 -0.55 8.40 8.11 3dmoA1 ALA 58 HA 0.01 0.19 0.20 -0.75 4.34 3.98 3dmoA1 ALA 58 HB3 -0.07 0.01 -0.14 -0.04 1.41 1.17 3dmoA1 LEU 59 H -0.30 0.46 -0.18 -0.55 8.37 7.80 3dmoA1 LEU 59 HA -0.43 0.03 0.34 -0.75 4.35 3.53 3dmoA1 LEU 59 HB2 -0.45 0.03 0.08 -0.04 1.64 1.26 3dmoA1 LEU 59 HB3 -0.26 -0.00 -0.09 -0.04 1.64 1.24 3dmoA1 LEU 59 HG -0.35 0.02 -0.06 -0.04 1.64 1.20 3dmoA1 LEU 59 HD13 -0.22 -0.01 -0.23 -0.04 0.93 0.43 3dmoA1 LEU 59 HD23 -0.69 -0.00 -0.15 -0.04 0.89 0.01 3dmoA1 PHE 60 H -0.34 0.72 -0.07 -0.55 8.34 8.09 3dmoA1 PHE 60 HA -0.03 0.04 0.43 -0.75 4.62 4.30 3dmoA1 PHE 60 HB2 -0.02 0.07 0.10 -0.04 3.15 3.27 3dmoA1 PHE 60 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.02 3dmoA1 PHE 60 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.11 3dmoA1 PHE 60 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 3dmoA1 PHE 60 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 3dmoA1 SER 61 H 0.03 0.52 -0.25 -0.55 8.46 8.21 3dmoA1 SER 61 HA 0.07 0.00 0.45 -0.75 4.49 4.25 3dmoA1 SER 61 HB2 0.05 0.00 0.18 -0.04 3.95 4.13 3dmoA1 SER 61 HB3 0.19 0.00 0.00 -0.04 3.93 4.08 3dmoA1 ALA 62 H -0.33 0.53 -0.12 -0.55 8.40 7.93 3dmoA1 ALA 62 HA -1.37 0.04 0.44 -0.75 4.34 2.69 3dmoA1 ALA 62 HB3 -0.48 0.02 0.01 -0.04 1.41 0.92 3dmoA1 LEU 63 H 0.01 0.57 -0.14 -0.55 8.37 8.26 3dmoA1 LEU 63 HA 0.15 0.35 0.54 -0.75 4.35 4.64 3dmoA1 LEU 63 HB2 0.14 0.04 0.19 -0.04 1.64 1.96 3dmoA1 LEU 63 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.64 3dmoA1 LEU 63 HG 0.17 -0.09 -0.03 -0.04 1.64 1.66 3dmoA1 LEU 63 HD13 0.11 0.06 0.06 -0.04 0.93 1.12 3dmoA1 LEU 63 HD23 0.27 0.03 -0.14 -0.04 0.89 1.01 3dmoA1 ALA 64 H 0.05 0.54 -0.13 -0.55 8.40 8.31 3dmoA1 ALA 64 HA 0.04 0.02 0.48 -0.75 4.34 4.12 3dmoA1 ALA 64 HB3 0.05 0.00 0.13 -0.04 1.41 1.55 3dmoA1 ALA 65 H 0.05 0.29 -0.47 -0.55 8.40 7.72 3dmoA1 ALA 65 HA 0.11 0.08 0.68 -0.75 4.34 4.47 3dmoA1 ALA 65 HB3 0.34 -0.01 0.12 -0.04 1.41 1.81 3dmoA1 GLY 66 H 0.05 0.50 -0.36 -0.55 8.43 8.07 3dmoA1 GLY 66 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 3dmoA1 GLY 66 HA3 -0.10 0.06 0.62 -0.51 4.01 4.08 3dmoA1 TYR 67 H 0.16 0.42 0.02 -0.55 8.29 8.34 3dmoA1 TYR 67 HA -0.07 0.07 0.74 -0.75 4.56 4.55 3dmoA1 TYR 67 HB2 0.07 0.01 -0.18 -0.04 3.06 2.91 3dmoA1 TYR 67 HB3 -0.29 -0.03 -0.05 -0.04 2.98 2.57 3dmoA1 TYR 67 HD2 -0.06 0.09 0.00 -0.04 7.15 7.14 3dmoA1 TYR 67 HE2 0.21 -0.05 -0.02 -0.04 6.85 6.95 3dmoA1 ARG 68 H -0.07 0.11 0.14 -0.55 8.46 8.09 3dmoA1 ARG 68 HA 0.06 0.19 0.77 -0.75 4.34 4.61 3dmoA1 ARG 68 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.82 3dmoA1 ARG 68 HB3 -0.00 0.06 0.08 -0.04 1.80 1.89 3dmoA1 ARG 68 HG2 -0.00 -0.01 -0.08 -0.04 1.67 1.54 3dmoA1 ARG 68 HG3 -0.02 0.05 -0.57 -0.04 1.67 1.09 3dmoA1 ARG 68 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.11 3dmoA1 ARG 68 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 3dmoA1 PRO 69 HA 0.17 0.27 0.64 -0.51 4.44 5.01 3dmoA1 PRO 69 HB2 0.05 -0.04 0.10 -0.04 2.28 2.35 3dmoA1 PRO 69 HB3 0.09 0.25 0.19 -0.04 2.02 2.51 3dmoA1 PRO 69 HG2 0.06 0.01 0.09 -0.04 2.03 2.15 3dmoA1 PRO 69 HG3 0.11 0.00 0.09 -0.04 2.03 2.19 3dmoA1 PRO 69 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 3dmoA1 PRO 69 HD3 0.09 0.13 0.19 -0.04 3.65 4.02 3dmoA1 GLY 70 H 0.11 0.56 0.33 -0.55 8.43 8.88 3dmoA1 GLY 70 HA2 0.04 0.08 0.30 -0.51 4.01 3.91 3dmoA1 GLY 70 HA3 -0.01 0.11 0.59 -0.51 4.01 4.19 3dmoA1 GLU 71 H -0.41 0.48 -0.05 -0.55 8.60 8.08 3dmoA1 GLU 71 HA -0.15 0.20 0.76 -0.75 4.29 4.35 3dmoA1 GLU 71 HB2 -0.49 0.09 0.15 -0.04 2.09 1.80 3dmoA1 GLU 71 HB3 -0.09 -0.16 0.26 -0.04 1.99 1.96 3dmoA1 GLU 71 HG2 -0.07 0.04 -0.05 -0.04 2.34 2.22 3dmoA1 GLU 71 HG3 -0.12 0.16 -0.10 -0.04 2.34 2.24 3dmoA1 PHE 72 H -0.12 0.20 -0.34 -0.55 8.34 7.53 3dmoA1 PHE 72 HA -0.00 0.05 1.00 -0.75 4.62 4.91 3dmoA1 PHE 72 HB2 -0.00 0.03 -0.01 -0.04 3.15 3.13 3dmoA1 PHE 72 HB3 -0.02 0.03 -0.06 -0.04 3.06 2.97 3dmoA1 PHE 72 HD2 -0.05 0.05 -0.17 -0.04 7.28 7.07 3dmoA1 PHE 72 HE2 -0.11 0.02 -0.21 -0.04 7.38 7.04 3dmoA1 PHE 72 HZ -0.00 0.06 -0.33 -0.04 7.32 7.00 3dmoA1 ALA 73 H 0.14 0.52 0.31 -0.55 8.40 8.82 3dmoA1 ALA 73 HA 0.10 0.14 0.73 -0.75 4.34 4.56 3dmoA1 ALA 73 HB3 0.14 0.01 -0.00 -0.04 1.41 1.52 3dmoA1 ALA 74 H 0.05 0.34 0.28 -0.55 8.40 8.53 3dmoA1 ALA 74 HA 0.01 0.28 0.78 -0.75 4.34 4.65 3dmoA1 ALA 74 HB3 -0.16 0.01 -0.10 -0.04 1.41 1.11 3dmoA1 ILE 75 H -0.05 0.65 0.34 -0.55 8.25 8.64 3dmoA1 ILE 75 HA -0.06 0.29 0.94 -0.75 4.18 4.59 3dmoA1 ILE 75 HB -0.10 -0.00 -0.08 -0.04 1.89 1.67 3dmoA1 ILE 75 HG12 -0.08 0.02 -0.22 -0.04 1.49 1.17 3dmoA1 ILE 75 HG13 -0.09 0.04 -0.17 -0.04 1.21 0.95 3dmoA1 ILE 75 HG23 -0.07 0.01 -0.05 -0.04 0.93 0.78 3dmoA1 ILE 75 HD13 -0.14 -0.03 -0.11 -0.04 0.88 0.56 3dmoA1 ALA 76 H -0.06 0.67 0.35 -0.55 8.40 8.81 3dmoA1 ALA 76 HA -0.09 0.35 1.05 -0.75 4.34 4.90 3dmoA1 ALA 76 HB3 -0.07 -0.01 -0.04 -0.04 1.41 1.25 3dmoA1 VAL 77 H -0.07 0.69 0.39 -0.55 8.24 8.70 3dmoA1 VAL 77 HA -0.06 0.26 1.06 -0.75 4.13 4.63 3dmoA1 VAL 77 HB -0.04 0.03 0.03 -0.04 2.12 2.09 3dmoA1 VAL 77 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.76 3dmoA1 VAL 77 HG23 -0.06 0.00 -0.28 -0.04 0.95 0.57 3dmoA1 VAL 78 H -0.07 0.64 0.34 -0.55 8.24 8.61 3dmoA1 VAL 78 HA -0.05 0.30 0.94 -0.75 4.13 4.56 3dmoA1 VAL 78 HB -0.07 0.01 -0.27 -0.04 2.12 1.75 3dmoA1 VAL 78 HG13 -0.10 -0.01 -0.26 -0.04 0.97 0.56 3dmoA1 VAL 78 HG23 -0.07 0.00 -0.27 -0.04 0.95 0.56 3dmoA1 GLY 79 H -0.05 0.40 0.35 -0.55 8.43 8.58 3dmoA1 GLY 79 HA2 -0.23 0.25 0.54 -0.51 4.01 4.06 3dmoA1 GLY 79 HA3 -0.18 0.01 0.42 -0.51 4.01 3.76 3dmoA1 GLU 80 H -0.42 0.26 0.13 -0.55 8.60 8.02 3dmoA1 GLU 80 HA -0.04 0.02 0.70 -0.75 4.29 4.22 3dmoA1 GLU 80 HB2 -0.13 0.02 0.14 -0.04 2.09 2.09 3dmoA1 GLU 80 HB3 -0.09 0.01 0.27 -0.04 1.99 2.14 3dmoA1 GLU 80 HG2 -0.00 0.03 0.07 -0.04 2.34 2.40 3dmoA1 GLU 80 HG3 0.04 0.01 -0.00 -0.04 2.34 2.34 3dmoA1 THR 81 H 0.03 0.33 0.14 -0.55 8.28 8.23 3dmoA1 THR 81 HA 0.15 0.19 0.89 -0.75 4.39 4.86 3dmoA1 THR 81 HB 0.09 -0.07 -0.04 -0.04 4.32 4.26 3dmoA1 THR 81 HG23 0.25 -0.04 -0.22 -0.04 1.22 1.18 3dmoA1 HIS 82 H 0.16 0.09 0.11 -0.55 8.41 8.22 3dmoA1 HIS 82 HA 0.02 0.08 0.44 -0.75 4.63 4.41 3dmoA1 HIS 82 HB2 0.01 0.01 0.10 -0.04 3.26 3.35 3dmoA1 HIS 82 HB3 0.01 -0.07 0.12 -0.04 3.20 3.23 3dmoA1 HIS 82 HD2 0.00 -0.01 -0.07 -0.04 6.97 6.84 3dmoA1 HIS 82 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 3dmoA1 GLY 83 H 0.01 -0.00 -0.07 -0.55 8.43 7.82 3dmoA1 GLY 83 HA2 -0.19 0.17 0.67 -0.51 4.01 4.15 3dmoA1 GLY 83 HA3 -0.10 0.05 0.24 -0.51 4.01 3.69 3dmoA1 PRO 84 HA -0.03 -0.01 0.15 -0.51 4.44 4.04 3dmoA1 PRO 84 HB2 -0.02 0.03 -0.18 -0.04 2.28 2.07 3dmoA1 PRO 84 HB3 -0.03 0.17 -0.43 -0.04 2.02 1.68 3dmoA1 PRO 84 HG2 -0.03 0.05 -0.25 -0.04 2.03 1.76 3dmoA1 PRO 84 HG3 -0.04 0.03 -0.56 -0.04 2.03 1.43 3dmoA1 PRO 84 HD2 -0.04 0.09 0.04 -0.04 3.68 3.73 3dmoA1 PRO 84 HD3 -0.07 0.10 -0.00 -0.04 3.65 3.64 3dmoA1 ILE 85 H -0.01 0.41 0.10 -0.55 8.25 8.19 3dmoA1 ILE 85 HA 0.04 -0.01 0.25 -0.75 4.18 3.70 3dmoA1 ILE 85 HB 0.03 -0.02 0.10 -0.04 1.89 1.95 3dmoA1 ILE 85 HG12 0.06 0.05 -0.31 -0.04 1.49 1.24 3dmoA1 ILE 85 HG13 0.12 -0.01 -0.05 -0.04 1.21 1.23 3dmoA1 ILE 85 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.70 3dmoA1 ILE 85 HD13 0.12 -0.04 -0.17 -0.04 0.88 0.76 3dmoA1 ALA 86 H 0.03 0.09 0.07 -0.55 8.40 8.03 3dmoA1 ALA 86 HA -0.00 0.22 0.72 -0.75 4.34 4.51 3dmoA1 ALA 86 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 3dmoA1 PRO 87 HA -0.01 -0.08 0.49 -0.51 4.44 4.33 3dmoA1 PRO 87 HB2 -0.02 0.08 -0.09 -0.04 2.28 2.21 3dmoA1 PRO 87 HB3 -0.03 -0.09 -0.05 -0.04 2.02 1.81 3dmoA1 PRO 87 HG2 -0.03 0.07 -0.07 -0.04 2.03 1.96 3dmoA1 PRO 87 HG3 -0.03 -0.00 -0.08 -0.04 2.03 1.88 3dmoA1 PRO 87 HD2 -0.01 0.12 0.12 -0.04 3.68 3.87 3dmoA1 PRO 87 HD3 -0.02 0.36 0.13 -0.04 3.65 4.08 3dmoA1 CYS 88 H -0.01 -0.01 0.14 -0.55 8.50 8.07 3dmoA1 CYS 88 HA -0.01 0.23 0.53 -0.75 4.58 4.58 3dmoA1 CYS 88 HB2 -0.01 0.04 0.16 -0.04 2.97 3.11 3dmoA1 CYS 88 HB3 -0.01 0.10 0.14 -0.04 2.97 3.15 3dmoA1 GLY 89 H -0.01 0.19 0.15 -0.55 8.43 8.21 3dmoA1 GLY 89 HA2 -0.01 0.19 0.33 -0.51 4.01 4.01 3dmoA1 GLY 89 HA3 -0.01 0.12 0.31 -0.51 4.01 3.91 3dmoA1 ALA 90 H -0.01 0.08 -0.11 -0.55 8.40 7.82 3dmoA1 ALA 90 HA 0.00 0.15 0.52 -0.75 4.34 4.26 3dmoA1 ALA 90 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 3dmoA1 CYS 91 H -0.02 0.05 -0.26 -0.55 8.50 7.73 3dmoA1 CYS 91 HA -0.05 0.03 0.41 -0.75 4.58 4.22 3dmoA1 CYS 91 HB2 -0.03 0.14 0.03 -0.04 2.97 3.07 3dmoA1 CYS 91 HB3 -0.06 0.04 -0.10 -0.04 2.97 2.81 3dmoA1 ARG 92 H -0.02 0.47 -0.29 -0.55 8.46 8.07 3dmoA1 ARG 92 HA -0.02 0.01 0.38 -0.75 4.34 3.95 3dmoA1 ARG 92 HB2 -0.01 0.08 0.04 -0.04 1.90 1.97 3dmoA1 ARG 92 HB3 -0.01 0.05 -0.13 -0.04 1.80 1.67 3dmoA1 ARG 92 HG2 -0.02 -0.07 -0.12 -0.04 1.67 1.42 3dmoA1 ARG 92 HG3 -0.02 0.12 -0.24 -0.04 1.67 1.49 3dmoA1 ARG 92 HD2 -0.01 -0.08 -0.12 -0.04 3.22 2.97 3dmoA1 ARG 92 HD3 -0.01 0.18 -0.16 -0.04 3.22 3.19 3dmoA1 GLN 93 H -0.01 0.43 -0.24 -0.55 8.47 8.11 3dmoA1 GLN 93 HA -0.02 0.08 0.42 -0.75 4.36 4.08 3dmoA1 GLN 93 HB2 0.00 0.06 0.13 -0.04 2.15 2.31 3dmoA1 GLN 93 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 3dmoA1 GLN 93 HG2 0.05 -0.03 -0.00 -0.04 2.40 2.38 3dmoA1 GLN 93 HG3 0.05 -0.02 -0.08 -0.04 2.39 2.29 3dmoA1 GLN 93 HE21 -0.09 0.26 0.11 -0.04 6.97 7.21 3dmoA1 GLN 93 HE22 0.00 -0.07 0.05 -0.04 7.69 7.63 3dmoA1 VAL 94 H 0.00 0.40 -0.17 -0.55 8.24 7.93 3dmoA1 VAL 94 HA 0.05 0.08 0.48 -0.75 4.13 3.99 3dmoA1 VAL 94 HB -0.05 0.00 0.10 -0.04 2.12 2.13 3dmoA1 VAL 94 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 3dmoA1 VAL 94 HG23 0.10 0.03 -0.00 -0.04 0.95 1.04 3dmoA1 MET 95 H -0.04 0.71 -0.10 -0.55 8.47 8.49 3dmoA1 MET 95 HA -0.05 -0.02 0.36 -0.75 4.52 4.05 3dmoA1 MET 95 HB2 -0.03 0.11 0.08 -0.04 2.15 2.27 3dmoA1 MET 95 HB3 -0.03 -0.02 -0.10 -0.04 2.03 1.84 3dmoA1 MET 95 HG2 -0.10 -0.05 -0.08 -0.04 2.63 2.36 3dmoA1 MET 95 HG3 -0.08 0.12 -0.06 -0.04 2.56 2.50 3dmoA1 MET 95 HE3 -0.04 -0.00 -0.29 -0.04 2.10 1.73 3dmoA1 ILE 96 H 0.00 0.49 -0.38 -0.55 8.25 7.82 3dmoA1 ILE 96 HA 0.05 0.03 0.18 -0.75 4.18 3.69 3dmoA1 ILE 96 HB -0.01 0.18 0.01 -0.04 1.89 2.03 3dmoA1 ILE 96 HG12 0.13 -0.04 -0.11 -0.04 1.49 1.42 3dmoA1 ILE 96 HG13 0.06 -0.11 -0.32 -0.04 1.21 0.80 3dmoA1 ILE 96 HG23 -0.08 0.04 -0.07 -0.04 0.93 0.78 3dmoA1 ILE 96 HD13 0.01 0.02 -0.07 -0.04 0.88 0.79 3dmoA1 GLU 97 H 0.05 0.40 -0.18 -0.55 8.60 8.32 3dmoA1 GLU 97 HA 0.15 0.06 0.50 -0.75 4.29 4.25 3dmoA1 GLU 97 HB2 0.08 0.02 0.12 -0.04 2.09 2.27 3dmoA1 GLU 97 HB3 0.08 0.04 0.18 -0.04 1.99 2.25 3dmoA1 GLU 97 HG2 0.10 -0.02 -0.11 -0.04 2.34 2.26 3dmoA1 GLU 97 HG3 0.10 -0.01 -0.01 -0.04 2.34 2.38 3dmoA1 LEU 98 H 0.08 0.61 -0.04 -0.55 8.37 8.47 3dmoA1 LEU 98 HA 0.16 0.09 0.55 -0.75 4.35 4.40 3dmoA1 LEU 98 HB2 0.03 0.05 0.03 -0.04 1.64 1.70 3dmoA1 LEU 98 HB3 0.19 -0.04 -0.04 -0.04 1.64 1.71 3dmoA1 LEU 98 HG 0.11 0.04 0.02 -0.04 1.64 1.77 3dmoA1 LEU 98 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.88 3dmoA1 LEU 98 HD23 0.15 0.01 -0.08 -0.04 0.89 0.92 3dmoA1 GLY 99 H 0.09 0.57 -0.10 -0.55 8.43 8.44 3dmoA1 GLY 99 HA2 0.32 -0.02 0.69 -0.51 4.01 4.49 3dmoA1 GLY 99 HA3 0.12 0.01 0.30 -0.51 4.01 3.93 3dmoA1 LYS 100 H 0.11 0.21 -0.32 -0.55 8.42 7.86 3dmoA1 LYS 100 HA 0.11 0.27 0.40 -0.75 4.32 4.34 3dmoA1 LYS 100 HB2 0.06 0.08 0.31 -0.04 1.87 2.28 3dmoA1 LYS 100 HB3 0.05 -0.05 0.17 -0.04 1.79 1.92 3dmoA1 LYS 100 HG2 0.07 -0.08 -0.51 -0.04 1.46 0.90 3dmoA1 LYS 100 HG3 0.04 -0.00 -0.05 -0.04 1.46 1.40 3dmoA1 LYS 100 HD2 0.03 -0.06 0.00 -0.04 1.69 1.62 3dmoA1 LYS 100 HD3 0.08 0.15 0.01 -0.04 1.68 1.88 3dmoA1 LYS 100 HE2 0.06 0.15 -0.03 -0.04 2.99 3.13 3dmoA1 LYS 100 HE3 0.05 -0.08 -0.36 -0.04 2.99 2.57 3dmoA1 PRO 101 HA 0.06 -0.01 0.36 -0.51 4.44 4.35 3dmoA1 PRO 101 HB2 0.06 0.04 0.04 -0.04 2.28 2.37 3dmoA1 PRO 101 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 3dmoA1 PRO 101 HG2 0.10 0.05 0.08 -0.04 2.03 2.22 3dmoA1 PRO 101 HG3 0.19 0.07 0.07 -0.04 2.03 2.32 3dmoA1 PRO 101 HD2 0.07 0.11 0.20 -0.04 3.68 4.02 3dmoA1 PRO 101 HD3 0.15 0.23 0.19 -0.04 3.65 4.18 3dmoA1 THR 102 H 0.05 0.14 -0.35 -0.55 8.28 7.58 3dmoA1 THR 102 HA 0.04 0.06 0.51 -0.75 4.39 4.24 3dmoA1 THR 102 HB 0.03 0.03 0.12 -0.04 4.32 4.46 3dmoA1 THR 102 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.18 3dmoA1 LEU 103 H 0.05 0.48 -0.37 -0.55 8.37 8.00 3dmoA1 LEU 103 HA 0.07 0.15 0.43 -0.75 4.35 4.24 3dmoA1 LEU 103 HB2 0.08 0.21 0.03 -0.04 1.64 1.92 3dmoA1 LEU 103 HB3 0.04 -0.13 -0.03 -0.04 1.64 1.48 3dmoA1 LEU 103 HG 0.02 0.10 -0.46 -0.04 1.64 1.26 3dmoA1 LEU 103 HD13 0.10 0.00 -0.30 -0.04 0.93 0.70 3dmoA1 LEU 103 HD23 -0.02 -0.05 -0.15 -0.04 0.89 0.64 3dmoA1 GLU 104 H 0.06 0.36 0.29 -0.55 8.60 8.77 3dmoA1 GLU 104 HA 0.03 0.15 0.76 -0.75 4.29 4.48 3dmoA1 GLU 104 HB2 0.10 0.06 0.22 -0.04 2.09 2.43 3dmoA1 GLU 104 HB3 0.08 0.06 0.33 -0.04 1.99 2.42 3dmoA1 GLU 104 HG2 -0.01 -0.09 -0.23 -0.04 2.34 1.98 3dmoA1 GLU 104 HG3 0.06 0.04 0.06 -0.04 2.34 2.47 3dmoA1 VAL 105 H -0.02 0.75 0.29 -0.55 8.24 8.72 3dmoA1 VAL 105 HA -0.05 0.21 0.96 -0.75 4.13 4.49 3dmoA1 VAL 105 HB -0.03 -0.08 -0.18 -0.04 2.12 1.79 3dmoA1 VAL 105 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 3dmoA1 VAL 105 HG23 -0.02 0.04 -0.37 -0.04 0.95 0.56 3dmoA1 VAL 106 H -0.10 0.80 0.38 -0.55 8.24 8.77 3dmoA1 VAL 106 HA -0.15 0.17 1.00 -0.75 4.13 4.39 3dmoA1 VAL 106 HB -0.16 -0.06 0.22 -0.04 2.12 2.08 3dmoA1 VAL 106 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.62 3dmoA1 VAL 106 HG23 -0.46 0.00 -0.10 -0.04 0.95 0.35 3dmoA1 LEU 107 H -0.07 0.78 0.41 -0.55 8.37 8.94 3dmoA1 LEU 107 HA -0.05 0.14 0.99 -0.75 4.35 4.67 3dmoA1 LEU 107 HB2 -0.03 -0.06 0.12 -0.04 1.64 1.62 3dmoA1 LEU 107 HB3 -0.03 0.18 -0.02 -0.04 1.64 1.73 3dmoA1 LEU 107 HG -0.04 -0.05 -0.22 -0.04 1.64 1.29 3dmoA1 LEU 107 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 3dmoA1 LEU 107 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.71 3dmoA1 THR 108 H -0.04 0.57 0.51 -0.55 8.28 8.76 3dmoA1 THR 108 HA -0.03 0.36 0.94 -0.75 4.39 4.90 3dmoA1 THR 108 HB -0.04 -0.03 -0.25 -0.04 4.32 3.96 3dmoA1 THR 108 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.05 3dmoA1 ASN 109 H -0.03 0.19 0.23 -0.55 8.53 8.38 3dmoA1 ASN 109 HA -0.03 0.21 0.97 -0.75 4.76 5.16 3dmoA1 ASN 109 HB2 -0.01 -0.09 0.39 -0.04 2.88 3.13 3dmoA1 ASN 109 HB3 -0.01 0.21 -0.03 -0.04 2.79 2.92 3dmoA1 ASN 109 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.82 3dmoA1 ASN 109 HD22 -0.04 0.37 -0.36 -0.04 7.74 7.67 3dmoA1 MET 110 H -0.02 0.25 0.24 -0.55 8.47 8.39 3dmoA1 MET 110 HA -0.03 0.18 0.72 -0.75 4.52 4.64 3dmoA1 MET 110 HB2 -0.03 0.02 0.10 -0.04 2.15 2.20 3dmoA1 MET 110 HB3 -0.03 0.04 0.17 -0.04 2.03 2.17 3dmoA1 MET 110 HG2 -0.07 0.01 -0.28 -0.04 2.63 2.25 3dmoA1 MET 110 HG3 -0.07 0.03 -0.06 -0.04 2.56 2.42 3dmoA1 MET 110 HE3 -0.05 0.01 -0.02 -0.04 2.10 1.99 3dmoA1 GLN 111 H -0.02 -0.00 -0.31 -0.55 8.47 7.59 3dmoA1 GLN 111 HA -0.00 0.26 0.88 -0.75 4.36 4.75 3dmoA1 GLN 111 HB2 -0.01 0.03 0.04 -0.04 2.15 2.17 3dmoA1 GLN 111 HB3 0.00 0.04 0.17 -0.04 2.02 2.19 3dmoA1 GLN 111 HG2 0.01 0.08 -0.11 -0.04 2.40 2.34 3dmoA1 GLN 111 HG3 0.01 -0.16 -0.27 -0.04 2.39 1.93 3dmoA1 GLN 111 HE21 0.10 -0.02 -0.02 -0.04 6.97 6.99 3dmoA1 GLN 111 HE22 0.03 0.05 0.00 -0.04 7.69 7.74 3dmoA1 GLY 112 H -0.01 0.15 -0.15 -0.55 8.43 7.88 3dmoA1 GLY 112 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 3dmoA1 GLY 112 HA3 0.01 0.14 0.37 -0.51 4.01 4.02 3dmoA1 ASP 113 H -0.02 -0.04 -0.30 -0.55 8.40 7.48 3dmoA1 ASP 113 HA -0.02 0.16 0.75 -0.75 4.63 4.76 3dmoA1 ASP 113 HB2 -0.06 -0.08 -0.07 -0.04 2.71 2.47 3dmoA1 ASP 113 HB3 -0.06 0.04 -0.03 -0.04 2.70 2.61 3dmoA1 VAL 114 H -0.01 0.25 0.23 -0.55 8.24 8.15 3dmoA1 VAL 114 HA -0.03 0.36 1.11 -0.75 4.13 4.82 3dmoA1 VAL 114 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 3dmoA1 VAL 114 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 3dmoA1 VAL 114 HG23 0.01 0.01 -0.28 -0.04 0.95 0.65 3dmoA1 ARG 115 H -0.03 0.63 0.37 -0.55 8.46 8.87 3dmoA1 ARG 115 HA -0.01 0.11 0.31 -0.75 4.34 3.99 3dmoA1 ARG 115 HB2 -0.01 0.02 0.14 -0.04 1.90 2.01 3dmoA1 ARG 115 HB3 -0.02 0.04 0.10 -0.04 1.80 1.88 3dmoA1 ARG 115 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.58 3dmoA1 ARG 115 HG3 -0.02 -0.02 -0.19 -0.04 1.67 1.40 3dmoA1 ARG 115 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 3dmoA1 ARG 115 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3dmoA1 VAL 116 H -0.01 0.20 0.17 -0.55 8.24 8.06 3dmoA1 VAL 116 HA -0.07 0.26 1.14 -0.75 4.13 4.71 3dmoA1 VAL 116 HB 0.02 -0.02 0.14 -0.04 2.12 2.23 3dmoA1 VAL 116 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 3dmoA1 VAL 116 HG23 -0.07 -0.02 -0.08 -0.04 0.95 0.74 3dmoA1 THR 117 H -0.03 0.75 0.41 -0.55 8.28 8.86 3dmoA1 THR 117 HA 0.00 0.14 0.72 -0.75 4.39 4.49 3dmoA1 THR 117 HB -0.01 0.04 -0.19 -0.04 4.32 4.13 3dmoA1 THR 117 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 3dmoA1 SER 118 H 0.01 0.14 0.22 -0.55 8.46 8.28 3dmoA1 SER 118 HA 0.01 0.40 0.93 -0.75 4.49 5.08 3dmoA1 SER 118 HB2 0.03 0.23 0.14 -0.04 3.95 4.30 3dmoA1 SER 118 HB3 0.02 0.03 -0.07 -0.04 3.93 3.87 3dmoA1 ALA 119 H 0.02 0.56 0.12 -0.55 8.40 8.55 3dmoA1 ALA 119 HA 0.00 0.00 0.37 -0.75 4.34 3.96 3dmoA1 ALA 119 HB3 0.02 0.03 -0.13 -0.04 1.41 1.30 3dmoA1 GLY 120 H 0.03 0.64 0.06 -0.55 8.43 8.61 3dmoA1 GLY 120 HA2 0.04 0.12 0.39 -0.51 4.01 4.04 3dmoA1 GLY 120 HA3 0.04 0.03 0.28 -0.51 4.01 3.84 3dmoA1 ASP 121 H 0.02 0.07 -0.25 -0.55 8.40 7.69 3dmoA1 ASP 121 HA 0.01 0.07 0.41 -0.75 4.63 4.37 3dmoA1 ASP 121 HB2 0.01 -0.10 0.14 -0.04 2.71 2.72 3dmoA1 ASP 121 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 3dmoA1 LEU 122 H 0.00 0.36 -0.30 -0.55 8.37 7.89 3dmoA1 LEU 122 HA -0.00 0.03 0.44 -0.75 4.35 4.06 3dmoA1 LEU 122 HB2 -0.00 0.12 0.08 -0.04 1.64 1.79 3dmoA1 LEU 122 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.51 3dmoA1 LEU 122 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 3dmoA1 LEU 122 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.71 3dmoA1 LEU 122 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3dmoA1 LEU 123 H 0.00 0.26 -0.62 -0.55 8.37 7.47 3dmoA1 LEU 123 HA -0.00 0.15 0.77 -0.75 4.35 4.51 3dmoA1 LEU 123 HB2 -0.01 -0.07 -0.26 -0.04 1.64 1.26 3dmoA1 LEU 123 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 3dmoA1 LEU 123 HG -0.03 0.02 -0.14 -0.04 1.64 1.45 3dmoA1 LEU 123 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3dmoA1 LEU 123 HD23 -0.04 -0.04 -0.22 -0.04 0.89 0.55 3dmoA1 PRO 124 HA 0.02 0.04 0.45 -0.51 4.44 4.45 3dmoA1 PRO 124 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.20 3dmoA1 PRO 124 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 3dmoA1 PRO 124 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 3dmoA1 PRO 124 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 3dmoA1 PRO 124 HD2 0.00 0.08 0.04 -0.04 3.68 3.75 3dmoA1 PRO 124 HD3 0.00 0.28 -0.27 -0.04 3.65 3.63 3dmoA1 ASP 125 H 0.03 0.07 0.17 -0.55 8.40 8.13 3dmoA1 ASP 125 HA 0.05 -0.02 0.36 -0.75 4.63 4.27 3dmoA1 ASP 125 HB2 0.03 -0.06 -0.01 -0.04 2.71 2.63 3dmoA1 ASP 125 HB3 0.03 0.13 -0.01 -0.04 2.70 2.80 3dmoA1 ALA 126 H 0.01 0.03 -0.05 -0.55 8.40 7.84 3dmoA1 ALA 126 HA -0.05 0.06 0.25 -0.75 4.34 3.85 3dmoA1 ALA 126 HB3 -0.23 0.05 0.01 -0.04 1.41 1.19 3dmoA1 PHE 127 H 0.03 0.07 0.13 -0.55 8.34 8.01 3dmoA1 PHE 127 HA -0.07 0.09 0.63 -0.75 4.62 4.52 3dmoA1 PHE 127 HB2 -0.06 0.02 0.10 -0.04 3.15 3.18 3dmoA1 PHE 127 HB3 -0.10 -0.05 0.11 -0.04 3.06 2.99 3dmoA1 PHE 127 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.14 3dmoA1 PHE 127 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 3dmoA1 PHE 127 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.19 3dmoA1 TYR 128 H -0.48 0.24 0.20 -0.55 8.29 7.71 3dmoA1 TYR 128 HA -0.33 0.16 0.64 -0.75 4.56 4.27 3dmoA1 TYR 128 HB2 -0.19 -0.03 -0.05 -0.04 3.06 2.75 3dmoA1 TYR 128 HB3 -0.16 -0.00 -0.10 -0.04 2.98 2.67 3dmoA1 TYR 128 HD2 -0.06 0.01 -0.07 -0.04 7.15 6.98 3dmoA1 TYR 128 HE2 -0.01 -0.00 -0.10 -0.04 6.85 6.70 3dmoA1 LEU 129 H -0.10 0.24 0.07 -0.55 8.37 8.03 3dmoA1 LEU 129 HA -0.16 0.13 0.76 -0.75 4.35 4.33 3dmoA1 LEU 129 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.66 3dmoA1 LEU 129 HB3 -0.01 0.08 -0.01 -0.04 1.64 1.67 3dmoA1 LEU 129 HG 0.10 -0.02 -0.08 -0.04 1.64 1.60 3dmoA1 LEU 129 HD13 0.08 0.00 -0.02 -0.04 0.93 0.96 3dmoA1 LEU 129 HD23 0.04 0.03 0.07 -0.04 0.89 0.99 3dmoA1 ALA 130 H -0.05 0.14 -0.05 -0.55 8.40 7.89 3dmoA1 ALA 130 HA -0.05 0.15 0.25 -0.75 4.34 3.94 3dmoA1 ALA 130 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39