============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 9 1.000 15.966 16.874 7.457 -99.200 -91.000 TYR 13 0.840 26.354 24.523 4.704 -99.200 -91.000 PHE 21 1.000 15.265 21.240 12.122 -99.200 -91.000 HIS 29 0.900 19.469 21.478 23.790 -99.200 -91.000 TYR 34 0.840 9.173 8.800 11.455 -99.200 -91.000 HIS 38 0.900 12.634 8.973 3.455 -99.200 -91.000 TRP 40 1.040 13.417 6.240 15.749 -99.200 -91.000 TRP6 40 1.020 13.208 8.385 16.700 -99.200 -91.000 TYR 47 0.840 27.638 22.169 10.489 -99.200 -91.000 HIS 56 0.900 26.754 17.187 8.053 -99.200 -91.000 TYR 75 0.840 6.750 14.210 12.228 -99.200 -91.000 TYR 89 0.840 2.445 23.763 29.760 -99.200 -91.000 TYR 90 0.840 10.313 21.370 24.916 -99.200 -91.000 TYR 91 0.840 3.795 27.931 23.653 -99.200 -91.000 PHE 92 1.000 8.634 21.400 20.030 -99.200 -91.000 TYR 100 0.840 -10.170 13.444 26.304 -99.200 -91.000 TYR 144 0.840 -10.555 28.709 32.109 -99.200 -91.000 HIS 153 0.900 -8.043 15.609 30.931 -99.200 -91.000 PHE 161 1.000 -14.087 23.557 25.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyiA1 MET 1 HA 0.06 -0.11 0.19 -0.75 4.52 3.91 2dyiA1 MET 1 HB2 0.01 0.02 -0.04 -0.04 2.15 2.10 2dyiA1 MET 1 HB3 0.04 -0.07 -0.08 -0.04 2.03 1.87 2dyiA1 MET 1 HG2 0.11 -0.03 0.02 -0.04 2.63 2.68 2dyiA1 MET 1 HG3 0.06 0.02 0.02 -0.04 2.56 2.62 2dyiA1 MET 1 HE3 0.28 -0.02 -0.05 -0.04 2.10 2.27 2dyiA1 ARG 2 H 0.06 0.06 0.07 -0.55 8.46 8.09 2dyiA1 ARG 2 HA -0.00 0.13 0.60 -0.75 4.34 4.31 2dyiA1 ARG 2 HB2 0.03 0.15 -0.07 -0.04 1.90 1.97 2dyiA1 ARG 2 HB3 0.06 -0.14 0.06 -0.04 1.80 1.73 2dyiA1 ARG 2 HG2 0.06 0.00 -0.26 -0.04 1.67 1.43 2dyiA1 ARG 2 HG3 0.02 0.01 0.09 -0.04 1.67 1.75 2dyiA1 ARG 2 HD2 0.04 -0.01 0.04 -0.04 3.22 3.24 2dyiA1 ARG 2 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 2dyiA1 LEU 3 H -0.05 0.19 0.13 -0.55 8.37 8.10 2dyiA1 LEU 3 HA 0.06 0.29 0.95 -0.75 4.35 4.90 2dyiA1 LEU 3 HB2 -0.21 0.02 0.06 -0.04 1.64 1.46 2dyiA1 LEU 3 HB3 -0.07 -0.01 -0.12 -0.04 1.64 1.41 2dyiA1 LEU 3 HG -0.25 -0.04 -0.13 -0.04 1.64 1.18 2dyiA1 LEU 3 HD13 -0.87 0.00 -0.11 -0.04 0.93 -0.09 2dyiA1 LEU 3 HD23 -0.24 -0.00 -0.27 -0.04 0.89 0.34 2dyiA1 VAL 4 H 0.19 0.55 0.33 -0.55 8.24 8.76 2dyiA1 VAL 4 HA 0.21 0.22 0.89 -0.75 4.13 4.70 2dyiA1 VAL 4 HB 0.29 0.14 -0.04 -0.04 2.12 2.47 2dyiA1 VAL 4 HG13 0.13 0.02 -0.15 -0.04 0.97 0.92 2dyiA1 VAL 4 HG23 0.27 -0.03 -0.08 -0.04 0.95 1.07 2dyiA1 GLU 5 H 0.12 0.23 0.14 -0.55 8.60 8.54 2dyiA1 GLU 5 HA -0.66 0.11 0.65 -0.75 4.29 3.64 2dyiA1 GLU 5 HB2 -0.25 0.00 0.12 -0.04 2.09 1.92 2dyiA1 GLU 5 HB3 -0.08 0.03 0.18 -0.04 1.99 2.08 2dyiA1 GLU 5 HG2 -0.25 -0.07 -0.18 -0.04 2.34 1.80 2dyiA1 GLU 5 HG3 -0.53 0.05 0.15 -0.04 2.34 1.96 2dyiA1 ILE 6 H -0.27 0.72 0.53 -0.55 8.25 8.67 2dyiA1 ILE 6 HA -0.42 0.20 1.11 -0.75 4.18 4.32 2dyiA1 ILE 6 HB -0.25 -0.12 0.09 -0.04 1.89 1.57 2dyiA1 ILE 6 HG12 -0.10 0.07 -0.20 -0.04 1.49 1.22 2dyiA1 ILE 6 HG13 0.09 0.02 -0.34 -0.04 1.21 0.93 2dyiA1 ILE 6 HG23 -0.47 0.03 -0.15 -0.04 0.93 0.29 2dyiA1 ILE 6 HD13 -0.13 -0.01 -0.21 -0.04 0.88 0.49 2dyiA1 GLY 7 H -0.25 0.36 0.34 -0.55 8.43 8.33 2dyiA1 GLY 7 HA2 -0.36 0.08 0.45 -0.51 4.01 3.67 2dyiA1 GLY 7 HA3 -0.66 0.06 0.56 -0.51 4.01 3.46 2dyiA1 ARG 8 H -0.65 0.65 0.37 -0.55 8.46 8.28 2dyiA1 ARG 8 HA -0.31 0.26 0.79 -0.75 4.34 4.33 2dyiA1 ARG 8 HB2 -0.21 -0.06 0.03 -0.04 1.90 1.62 2dyiA1 ARG 8 HB3 -0.13 0.14 -0.08 -0.04 1.80 1.69 2dyiA1 ARG 8 HG2 -0.15 0.01 -0.05 -0.04 1.67 1.44 2dyiA1 ARG 8 HG3 -0.20 -0.12 -0.44 -0.04 1.67 0.86 2dyiA1 ARG 8 HD2 -0.08 -0.03 -0.03 -0.04 3.22 3.03 2dyiA1 ARG 8 HD3 -0.10 -0.05 -0.05 -0.04 3.22 2.97 2dyiA1 PHE 9 H -0.12 0.52 0.18 -0.55 8.34 8.37 2dyiA1 PHE 9 HA -0.04 0.12 0.89 -0.75 4.62 4.85 2dyiA1 PHE 9 HB2 -0.03 0.06 0.16 -0.04 3.15 3.30 2dyiA1 PHE 9 HB3 -0.02 0.13 0.01 -0.04 3.06 3.13 2dyiA1 PHE 9 HD2 0.04 0.18 -0.03 -0.04 7.28 7.43 2dyiA1 PHE 9 HE2 0.02 -0.03 -0.14 -0.04 7.38 7.19 2dyiA1 PHE 9 HZ 0.01 -0.04 -0.17 -0.04 7.32 7.08 2dyiA1 GLY 10 H 0.13 0.59 0.09 -0.55 8.43 8.69 2dyiA1 GLY 10 HA2 0.02 0.14 0.75 -0.51 4.01 4.42 2dyiA1 GLY 10 HA3 0.02 -0.06 0.31 -0.51 4.01 3.77 2dyiA1 ALA 11 H 0.03 0.05 0.13 -0.55 8.40 8.06 2dyiA1 ALA 11 HA 0.01 0.14 0.34 -0.75 4.34 4.07 2dyiA1 ALA 11 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 2dyiA1 PRO 12 HA -0.02 0.14 0.55 -0.51 4.44 4.60 2dyiA1 PRO 12 HB2 -0.02 -0.02 -0.06 -0.04 2.28 2.14 2dyiA1 PRO 12 HB3 -0.05 0.07 0.01 -0.04 2.02 2.02 2dyiA1 PRO 12 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2dyiA1 PRO 12 HG3 -0.05 0.09 -0.12 -0.04 2.03 1.91 2dyiA1 PRO 12 HD2 -0.01 0.06 0.18 -0.04 3.68 3.86 2dyiA1 PRO 12 HD3 -0.01 0.12 0.20 -0.04 3.65 3.92 2dyiA1 TYR 13 H 0.09 0.60 -0.02 -0.55 8.29 8.41 2dyiA1 TYR 13 HA 0.01 0.11 0.76 -0.75 4.56 4.68 2dyiA1 TYR 13 HB2 -0.00 0.03 -0.19 -0.04 3.06 2.86 2dyiA1 TYR 13 HB3 -0.02 -0.05 -0.19 -0.04 2.98 2.67 2dyiA1 TYR 13 HD2 0.10 -0.01 -0.21 -0.04 7.15 6.99 2dyiA1 TYR 13 HE2 0.12 -0.00 -0.12 -0.04 6.85 6.81 2dyiA1 ALA 14 H -0.40 0.15 0.07 -0.55 8.40 7.67 2dyiA1 ALA 14 HA -0.23 0.06 0.30 -0.75 4.34 3.72 2dyiA1 ALA 14 HB3 -0.17 0.03 -0.03 -0.04 1.41 1.21 2dyiA1 LEU 15 H -0.01 0.11 0.16 -0.55 8.37 8.09 2dyiA1 LEU 15 HA -0.01 0.26 0.89 -0.75 4.35 4.74 2dyiA1 LEU 15 HB2 0.00 0.04 0.04 -0.04 1.64 1.68 2dyiA1 LEU 15 HB3 -0.01 0.02 0.12 -0.04 1.64 1.73 2dyiA1 LEU 15 HG -0.04 -0.07 -0.04 -0.04 1.64 1.44 2dyiA1 LEU 15 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 2dyiA1 LEU 15 HD23 -0.03 0.04 -0.17 -0.04 0.89 0.68 2dyiA1 LYS 16 H 0.09 0.10 0.02 -0.55 8.42 8.08 2dyiA1 LYS 16 HA 0.05 0.35 0.78 -0.75 4.32 4.74 2dyiA1 LYS 16 HB2 0.20 -0.04 0.08 -0.04 1.87 2.07 2dyiA1 LYS 16 HB3 0.12 0.08 0.16 -0.04 1.79 2.11 2dyiA1 LYS 16 HG2 0.04 0.10 -0.01 -0.04 1.46 1.55 2dyiA1 LYS 16 HG3 0.05 -0.16 -0.13 -0.04 1.46 1.18 2dyiA1 LYS 16 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 2dyiA1 LYS 16 HD3 0.04 0.05 0.00 -0.04 1.68 1.72 2dyiA1 LYS 16 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 2dyiA1 LYS 16 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2dyiA1 GLY 17 H 0.02 0.11 -0.60 -0.55 8.43 7.41 2dyiA1 GLY 17 HA2 -0.04 -0.02 -0.10 -0.51 4.01 3.34 2dyiA1 GLY 17 HA3 -0.00 0.33 0.46 -0.51 4.01 4.29 2dyiA1 GLY 18 H -0.03 -0.08 -0.31 -0.55 8.43 7.46 2dyiA1 GLY 18 HA2 -0.80 0.18 0.34 -0.51 4.01 3.22 2dyiA1 GLY 18 HA3 -0.56 -0.05 0.15 -0.51 4.01 3.04 2dyiA1 LEU 19 H -0.27 0.51 0.31 -0.55 8.37 8.37 2dyiA1 LEU 19 HA -0.08 0.05 0.83 -0.75 4.35 4.40 2dyiA1 LEU 19 HB2 -0.37 0.00 0.10 -0.04 1.64 1.33 2dyiA1 LEU 19 HB3 -0.19 0.13 -0.09 -0.04 1.64 1.45 2dyiA1 LEU 19 HG -0.29 0.09 -0.26 -0.04 1.64 1.15 2dyiA1 LEU 19 HD13 -0.91 -0.01 -0.04 -0.04 0.93 -0.07 2dyiA1 LEU 19 HD23 -0.20 0.03 -0.12 -0.04 0.89 0.56 2dyiA1 ARG 20 H 0.04 0.54 0.03 -0.55 8.46 8.52 2dyiA1 ARG 20 HA 0.01 0.14 0.59 -0.75 4.34 4.32 2dyiA1 ARG 20 HB2 0.05 -0.12 0.02 -0.04 1.90 1.82 2dyiA1 ARG 20 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 2dyiA1 ARG 20 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.62 2dyiA1 ARG 20 HG3 0.11 0.09 -0.07 -0.04 1.67 1.77 2dyiA1 ARG 20 HD2 0.06 -0.07 0.00 -0.04 3.22 3.18 2dyiA1 ARG 20 HD3 0.05 -0.02 -0.00 -0.04 3.22 3.20 2dyiA1 PHE 21 H 0.12 0.61 0.38 -0.55 8.34 8.91 2dyiA1 PHE 21 HA 0.06 0.18 0.91 -0.75 4.62 5.01 2dyiA1 PHE 21 HB2 0.08 0.02 -0.18 -0.04 3.15 3.03 2dyiA1 PHE 21 HB3 -0.04 -0.01 -0.06 -0.04 3.06 2.90 2dyiA1 PHE 21 HD2 -0.22 0.00 -0.29 -0.04 7.28 6.73 2dyiA1 PHE 21 HE2 -0.24 0.02 -0.42 -0.04 7.38 6.71 2dyiA1 PHE 21 HZ -0.23 0.03 -0.40 -0.04 7.32 6.68 2dyiA1 ARG 22 H -0.64 0.76 0.26 -0.55 8.46 8.30 2dyiA1 ARG 22 HA -0.28 0.13 0.94 -0.75 4.34 4.39 2dyiA1 ARG 22 HB2 -0.28 0.06 0.17 -0.04 1.90 1.81 2dyiA1 ARG 22 HB3 -0.20 -0.00 0.04 -0.04 1.80 1.59 2dyiA1 ARG 22 HG2 -0.11 0.04 -0.26 -0.04 1.67 1.30 2dyiA1 ARG 22 HG3 -0.11 -0.01 -0.16 -0.04 1.67 1.35 2dyiA1 ARG 22 HD2 -0.08 0.02 0.00 -0.04 3.22 3.12 2dyiA1 ARG 22 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 2dyiA1 GLY 23 H -0.27 0.30 0.13 -0.55 8.43 8.04 2dyiA1 GLY 23 HA2 -0.23 0.00 0.38 -0.51 4.01 3.65 2dyiA1 GLY 23 HA3 -0.50 0.18 0.81 -0.51 4.01 3.99 2dyiA1 GLU 24 H -0.03 0.87 0.35 -0.55 8.60 9.25 2dyiA1 GLU 24 HA 0.01 0.13 0.36 -0.75 4.29 4.04 2dyiA1 GLU 24 HB2 -0.31 -0.01 0.19 -0.04 2.09 1.93 2dyiA1 GLU 24 HB3 -0.16 -0.11 0.10 -0.04 1.99 1.78 2dyiA1 GLU 24 HG2 -0.25 0.15 0.22 -0.04 2.34 2.42 2dyiA1 GLU 24 HG3 -1.06 -0.00 0.14 -0.04 2.34 1.37 2dyiA1 PRO 25 HA 0.02 0.12 0.43 -0.51 4.44 4.49 2dyiA1 PRO 25 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 2dyiA1 PRO 25 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 2dyiA1 PRO 25 HG2 0.09 0.01 0.07 -0.04 2.03 2.16 2dyiA1 PRO 25 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 2dyiA1 PRO 25 HD2 0.07 0.03 0.25 -0.04 3.68 3.99 2dyiA1 PRO 25 HD3 0.05 0.28 0.25 -0.04 3.65 4.18 2dyiA1 VAL 26 H 0.05 0.08 -0.38 -0.55 8.24 7.44 2dyiA1 VAL 26 HA 0.19 0.10 0.35 -0.75 4.13 4.01 2dyiA1 VAL 26 HB 0.20 -0.03 0.05 -0.04 2.12 2.30 2dyiA1 VAL 26 HG13 -0.14 -0.00 -0.18 -0.04 0.97 0.61 2dyiA1 VAL 26 HG23 0.08 0.02 0.02 -0.04 0.95 1.04 2dyiA1 VAL 27 H -0.12 0.45 -0.53 -0.55 8.24 7.50 2dyiA1 VAL 27 HA -0.18 0.02 0.22 -0.75 4.13 3.43 2dyiA1 VAL 27 HB -0.56 0.03 -0.04 -0.04 2.12 1.51 2dyiA1 VAL 27 HG13 -0.45 0.01 -0.21 -0.04 0.97 0.28 2dyiA1 VAL 27 HG23 -0.62 -0.01 -0.15 -0.04 0.95 0.13 2dyiA1 LEU 28 H -0.20 0.53 -0.37 -0.55 8.37 7.78 2dyiA1 LEU 28 HA -0.18 0.03 0.32 -0.75 4.35 3.77 2dyiA1 LEU 28 HB2 -0.38 0.11 0.08 -0.04 1.64 1.41 2dyiA1 LEU 28 HB3 -0.28 -0.03 0.02 -0.04 1.64 1.31 2dyiA1 LEU 28 HG -0.14 -0.05 -0.02 -0.04 1.64 1.39 2dyiA1 LEU 28 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.82 2dyiA1 LEU 28 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.66 2dyiA1 HIS 29 H -0.18 0.48 -0.37 -0.55 8.41 7.79 2dyiA1 HIS 29 HA -0.01 0.14 0.75 -0.75 4.63 4.75 2dyiA1 HIS 29 HB2 0.01 0.08 0.07 -0.04 3.26 3.39 2dyiA1 HIS 29 HB3 0.01 -0.02 0.18 -0.04 3.20 3.33 2dyiA1 HIS 29 HD2 0.05 -0.05 0.05 -0.04 6.97 6.98 2dyiA1 HIS 29 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 2dyiA1 LEU 30 H -0.05 0.46 -0.27 -0.55 8.37 7.96 2dyiA1 LEU 30 HA 0.02 0.20 0.89 -0.75 4.35 4.71 2dyiA1 LEU 30 HB2 -0.05 0.07 0.02 -0.04 1.64 1.64 2dyiA1 LEU 30 HB3 0.01 -0.07 0.12 -0.04 1.64 1.67 2dyiA1 LEU 30 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 2dyiA1 LEU 30 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2dyiA1 LEU 30 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 2dyiA1 GLU 31 H -0.02 0.07 0.23 -0.55 8.60 8.33 2dyiA1 GLU 31 HA -0.03 0.27 0.89 -0.75 4.29 4.67 2dyiA1 GLU 31 HB2 -0.08 -0.04 0.04 -0.04 2.09 1.97 2dyiA1 GLU 31 HB3 -0.05 -0.00 0.15 -0.04 1.99 2.05 2dyiA1 GLU 31 HG2 -0.02 0.11 -0.18 -0.04 2.34 2.21 2dyiA1 GLU 31 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 2dyiA1 ARG 32 H -0.02 0.15 0.19 -0.55 8.46 8.23 2dyiA1 ARG 32 HA 0.03 0.20 0.73 -0.75 4.34 4.55 2dyiA1 ARG 32 HB2 -0.25 0.01 -0.01 -0.04 1.90 1.61 2dyiA1 ARG 32 HB3 -0.25 0.06 -0.15 -0.04 1.80 1.42 2dyiA1 ARG 32 HG2 -0.28 -0.09 0.02 -0.04 1.67 1.28 2dyiA1 ARG 32 HG3 -0.45 -0.01 -0.17 -0.04 1.67 0.99 2dyiA1 ARG 32 HD2 -2.43 -0.01 -0.10 -0.04 3.22 0.64 2dyiA1 ARG 32 HD3 -0.73 0.03 -0.08 -0.04 3.22 2.40 2dyiA1 VAL 33 H 0.32 0.64 0.31 -0.55 8.24 8.96 2dyiA1 VAL 33 HA 0.48 0.17 0.82 -0.75 4.13 4.85 2dyiA1 VAL 33 HB 0.14 0.03 -0.03 -0.04 2.12 2.22 2dyiA1 VAL 33 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.71 2dyiA1 VAL 33 HG23 0.16 -0.00 -0.17 -0.04 0.95 0.89 2dyiA1 TYR 34 H 0.24 0.59 0.23 -0.55 8.29 8.80 2dyiA1 TYR 34 HA -0.12 0.14 0.56 -0.75 4.56 4.38 2dyiA1 TYR 34 HB2 -1.18 -0.03 -0.09 -0.04 3.06 1.72 2dyiA1 TYR 34 HB3 -0.26 -0.04 0.00 -0.04 2.98 2.64 2dyiA1 TYR 34 HD2 -0.47 -0.05 -0.28 -0.04 7.15 6.31 2dyiA1 TYR 34 HE2 -0.25 -0.02 -0.11 -0.04 6.85 6.44 2dyiA1 VAL 35 H -0.47 0.65 0.12 -0.55 8.24 7.98 2dyiA1 VAL 35 HA -0.01 0.20 0.92 -0.75 4.13 4.49 2dyiA1 VAL 35 HB -0.04 0.02 0.03 -0.04 2.12 2.09 2dyiA1 VAL 35 HG13 0.08 0.05 -0.14 -0.04 0.97 0.93 2dyiA1 VAL 35 HG23 0.19 0.01 -0.17 -0.04 0.95 0.94 2dyiA1 GLU 36 H 0.10 0.69 0.24 -0.55 8.60 9.09 2dyiA1 GLU 36 HA 0.11 -0.09 0.37 -0.75 4.29 3.93 2dyiA1 GLU 36 HB2 0.26 0.03 0.22 -0.04 2.09 2.56 2dyiA1 GLU 36 HB3 0.12 -0.00 0.23 -0.04 1.99 2.30 2dyiA1 GLU 36 HG2 0.10 0.06 -0.20 -0.04 2.34 2.26 2dyiA1 GLU 36 HG3 0.12 -0.04 0.04 -0.04 2.34 2.43 2dyiA1 GLY 37 H 0.06 0.06 0.18 -0.55 8.43 8.18 2dyiA1 GLY 37 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.81 2dyiA1 GLY 37 HA3 -0.04 0.09 0.41 -0.51 4.01 3.96 2dyiA1 HIS 38 H -0.14 0.53 -0.26 -0.55 8.41 8.00 2dyiA1 HIS 38 HA -0.04 0.19 1.10 -0.75 4.63 5.13 2dyiA1 HIS 38 HB2 -0.10 0.04 -0.08 -0.04 3.26 3.08 2dyiA1 HIS 38 HB3 -0.04 -0.04 0.00 -0.04 3.20 3.08 2dyiA1 HIS 38 HD2 -0.01 -0.07 -0.01 -0.04 6.97 6.84 2dyiA1 HIS 38 HE1 0.01 0.01 -0.02 -0.04 7.75 7.69 2dyiA1 GLY 39 H -0.56 0.11 0.11 -0.55 8.43 7.55 2dyiA1 GLY 39 HA2 0.17 -0.07 0.31 -0.51 4.01 3.91 2dyiA1 GLY 39 HA3 0.07 0.23 0.77 -0.51 4.01 4.58 2dyiA1 TRP 40 H 0.29 0.06 0.13 -0.55 7.97 7.90 2dyiA1 TRP 40 HA 0.13 0.08 0.51 -0.75 4.62 4.59 2dyiA1 TRP 40 HB2 0.08 -0.01 0.07 -0.04 3.23 3.34 2dyiA1 TRP 40 HB3 0.07 0.02 -0.11 -0.04 3.23 3.17 2dyiA1 TRP 40 HD1 0.08 0.01 0.00 -0.04 7.22 7.28 2dyiA1 TRP 40 HE1 0.04 0.02 -0.04 -0.04 10.20 10.18 2dyiA1 TRP 40 HE3 0.12 0.20 -0.48 -0.04 7.59 7.38 2dyiA1 TRP 40 HZ2 0.04 0.00 -0.06 -0.04 7.44 7.37 2dyiA1 TRP 40 HZ3 0.10 0.06 -0.39 -0.04 7.13 6.87 2dyiA1 TRP 40 HH2 0.07 -0.14 -0.04 -0.04 7.19 7.03 2dyiA1 ARG 41 H 0.43 0.55 0.32 -0.55 8.46 9.21 2dyiA1 ARG 41 HA 0.14 0.11 0.58 -0.75 4.34 4.41 2dyiA1 ARG 41 HB2 0.15 -0.03 0.08 -0.04 1.90 2.07 2dyiA1 ARG 41 HB3 0.08 -0.01 0.05 -0.04 1.80 1.88 2dyiA1 ARG 41 HG2 0.10 0.08 -0.37 -0.04 1.67 1.44 2dyiA1 ARG 41 HG3 0.05 -0.03 -0.08 -0.04 1.67 1.57 2dyiA1 ARG 41 HD2 0.06 0.04 0.08 -0.04 3.22 3.36 2dyiA1 ARG 41 HD3 0.11 0.21 0.22 -0.04 3.22 3.71 2dyiA1 ALA 42 H 0.06 0.11 0.14 -0.55 8.40 8.16 2dyiA1 ALA 42 HA -0.01 0.19 0.80 -0.75 4.34 4.57 2dyiA1 ALA 42 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 2dyiA1 ILE 43 H -0.00 0.67 0.08 -0.55 8.25 8.45 2dyiA1 ILE 43 HA 0.03 0.11 0.70 -0.75 4.18 4.26 2dyiA1 ILE 43 HB -0.02 0.06 -0.03 -0.04 1.89 1.86 2dyiA1 ILE 43 HG12 -0.00 -0.01 -0.21 -0.04 1.49 1.22 2dyiA1 ILE 43 HG13 0.03 -0.08 -0.35 -0.04 1.21 0.76 2dyiA1 ILE 43 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.63 2dyiA1 ILE 43 HD13 -0.06 -0.01 -0.36 -0.04 0.88 0.41 2dyiA1 GLU 44 H 0.04 0.54 0.26 -0.55 8.60 8.89 2dyiA1 GLU 44 HA 0.01 0.10 0.65 -0.75 4.29 4.29 2dyiA1 GLU 44 HB2 0.05 0.00 -0.13 -0.04 2.09 1.98 2dyiA1 GLU 44 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.92 2dyiA1 GLU 44 HG2 0.03 0.01 -0.18 -0.04 2.34 2.16 2dyiA1 GLU 44 HG3 0.04 0.01 -0.38 -0.04 2.34 1.97 2dyiA1 ASP 45 H 0.07 0.39 0.19 -0.55 8.40 8.51 2dyiA1 ASP 45 HA 0.03 0.16 0.45 -0.75 4.63 4.52 2dyiA1 ASP 45 HB2 -0.02 0.10 -0.26 -0.04 2.71 2.49 2dyiA1 ASP 45 HB3 -0.05 -0.10 -0.10 -0.04 2.70 2.41 2dyiA1 LEU 46 H 0.05 0.36 0.22 -0.55 8.37 8.46 2dyiA1 LEU 46 HA -0.22 0.20 0.51 -0.75 4.35 4.09 2dyiA1 LEU 46 HB2 -0.15 -0.03 0.05 -0.04 1.64 1.47 2dyiA1 LEU 46 HB3 -0.13 -0.01 0.27 -0.04 1.64 1.73 2dyiA1 LEU 46 HG -0.06 -0.02 -0.30 -0.04 1.64 1.22 2dyiA1 LEU 46 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 2dyiA1 LEU 46 HD23 -0.17 0.03 -0.20 -0.04 0.89 0.51 2dyiA1 TYR 47 H -0.45 0.55 0.35 -0.55 8.29 8.18 2dyiA1 TYR 47 HA -0.03 0.10 0.56 -0.75 4.56 4.44 2dyiA1 TYR 47 HB2 -0.03 0.07 0.06 -0.04 3.06 3.12 2dyiA1 TYR 47 HB3 -0.02 0.13 0.06 -0.04 2.98 3.11 2dyiA1 TYR 47 HD2 -0.05 0.07 -0.44 -0.04 7.15 6.70 2dyiA1 TYR 47 HE2 -0.15 -0.02 -0.21 -0.04 6.85 6.43 2dyiA1 ARG 48 H 0.11 0.16 0.20 -0.55 8.46 8.38 2dyiA1 ARG 48 HA 0.00 0.27 0.95 -0.75 4.34 4.81 2dyiA1 ARG 48 HB2 0.04 -0.07 0.08 -0.04 1.90 1.91 2dyiA1 ARG 48 HB3 0.02 0.16 -0.04 -0.04 1.80 1.91 2dyiA1 ARG 48 HG2 0.00 0.06 -0.06 -0.04 1.67 1.63 2dyiA1 ARG 48 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.54 2dyiA1 ARG 48 HD2 0.01 -0.04 0.00 -0.04 3.22 3.16 2dyiA1 ARG 48 HD3 0.01 0.08 -0.02 -0.04 3.22 3.25 2dyiA1 VAL 49 H 0.01 0.62 0.02 -0.55 8.24 8.34 2dyiA1 VAL 49 HA 0.05 0.13 0.75 -0.75 4.13 4.31 2dyiA1 VAL 49 HB -0.05 -0.05 0.04 -0.04 2.12 2.03 2dyiA1 VAL 49 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 2dyiA1 VAL 49 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.65 2dyiA1 GLY 50 H 0.03 0.16 0.06 -0.55 8.43 8.14 2dyiA1 GLY 50 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 2dyiA1 GLY 50 HA3 0.03 0.01 0.52 -0.51 4.01 4.06 2dyiA1 GLU 51 H 0.02 0.11 0.22 -0.55 8.60 8.40 2dyiA1 GLU 51 HA 0.01 0.21 0.77 -0.75 4.29 4.52 2dyiA1 GLU 51 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2dyiA1 GLU 51 HB3 0.01 0.02 0.19 -0.04 1.99 2.17 2dyiA1 GLU 51 HG2 0.01 0.05 -0.05 -0.04 2.34 2.32 2dyiA1 GLU 51 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.24 2dyiA1 GLU 52 H 0.01 0.51 -0.12 -0.55 8.60 8.46 2dyiA1 GLU 52 HA 0.00 0.23 0.98 -0.75 4.29 4.74 2dyiA1 GLU 52 HB2 -0.01 0.07 0.06 -0.04 2.09 2.16 2dyiA1 GLU 52 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.00 2dyiA1 GLU 52 HG2 0.01 0.05 -0.03 -0.04 2.34 2.34 2dyiA1 GLU 52 HG3 0.02 -0.11 -0.05 -0.04 2.34 2.16 2dyiA1 LEU 53 H -0.00 0.26 0.26 -0.55 8.37 8.34 2dyiA1 LEU 53 HA -0.06 0.21 0.90 -0.75 4.35 4.64 2dyiA1 LEU 53 HB2 0.05 0.01 -0.11 -0.04 1.64 1.55 2dyiA1 LEU 53 HB3 0.14 0.04 0.08 -0.04 1.64 1.86 2dyiA1 LEU 53 HG -0.05 0.01 -0.12 -0.04 1.64 1.44 2dyiA1 LEU 53 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 2dyiA1 LEU 53 HD23 -0.09 0.01 -0.29 -0.04 0.89 0.48 2dyiA1 VAL 54 H -0.32 0.76 0.34 -0.55 8.24 8.47 2dyiA1 VAL 54 HA -0.17 0.31 0.88 -0.75 4.13 4.40 2dyiA1 VAL 54 HB -0.92 0.02 -0.01 -0.04 2.12 1.17 2dyiA1 VAL 54 HG13 -0.28 -0.01 -0.30 -0.04 0.97 0.33 2dyiA1 VAL 54 HG23 -0.65 -0.02 -0.30 -0.04 0.95 -0.07 2dyiA1 VAL 55 H -0.13 0.68 0.30 -0.55 8.24 8.54 2dyiA1 VAL 55 HA -0.13 0.22 1.07 -0.75 4.13 4.54 2dyiA1 VAL 55 HB 0.12 0.02 -0.01 -0.04 2.12 2.20 2dyiA1 VAL 55 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.65 2dyiA1 VAL 55 HG23 -0.14 -0.00 -0.26 -0.04 0.95 0.51 2dyiA1 HIS 56 H 0.07 0.88 0.32 -0.55 8.41 9.13 2dyiA1 HIS 56 HA -0.04 0.18 0.79 -0.75 4.63 4.80 2dyiA1 HIS 56 HB2 0.00 -0.05 0.14 -0.04 3.26 3.31 2dyiA1 HIS 56 HB3 0.01 0.06 -0.08 -0.04 3.20 3.14 2dyiA1 HIS 56 HD2 -0.09 0.05 -0.41 -0.04 6.97 6.47 2dyiA1 HIS 56 HE1 0.14 -0.13 -0.14 -0.04 7.75 7.58 2dyiA1 LEU 57 H -0.05 0.27 0.10 -0.55 8.37 8.15 2dyiA1 LEU 57 HA 0.03 0.23 0.89 -0.75 4.35 4.74 2dyiA1 LEU 57 HB2 -0.07 -0.01 0.02 -0.04 1.64 1.55 2dyiA1 LEU 57 HB3 0.01 0.07 -0.02 -0.04 1.64 1.67 2dyiA1 LEU 57 HG -0.08 -0.03 -0.20 -0.04 1.64 1.29 2dyiA1 LEU 57 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 2dyiA1 LEU 57 HD23 0.11 0.00 -0.25 -0.04 0.89 0.71 2dyiA1 ALA 58 H 0.03 0.62 0.23 -0.55 8.40 8.73 2dyiA1 ALA 58 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 2dyiA1 ALA 58 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 2dyiA1 GLY 59 H 0.02 0.10 0.14 -0.55 8.43 8.14 2dyiA1 GLY 59 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 2dyiA1 GLY 59 HA3 0.02 0.14 0.44 -0.51 4.01 4.09 2dyiA1 VAL 60 H 0.00 0.63 -0.33 -0.55 8.24 8.00 2dyiA1 VAL 60 HA -0.03 0.04 0.76 -0.75 4.13 4.14 2dyiA1 VAL 60 HB -0.07 -0.02 0.18 -0.04 2.12 2.17 2dyiA1 VAL 60 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.66 2dyiA1 VAL 60 HG23 -0.08 0.04 -0.19 -0.04 0.95 0.67 2dyiA1 THR 61 H -0.00 0.17 -0.04 -0.55 8.28 7.86 2dyiA1 THR 61 HA 0.04 0.47 0.88 -0.75 4.39 5.03 2dyiA1 THR 61 HB 0.02 -0.00 0.11 -0.04 4.32 4.41 2dyiA1 THR 61 HG23 0.02 -0.02 -0.18 -0.04 1.22 1.01 2dyiA1 ASP 62 H -0.01 0.18 -0.01 -0.55 8.40 8.01 2dyiA1 ASP 62 HA 0.01 0.31 0.30 -0.75 4.63 4.49 2dyiA1 ASP 62 HB2 -0.00 -0.07 0.19 -0.04 2.71 2.78 2dyiA1 ASP 62 HB3 0.00 0.23 0.01 -0.04 2.70 2.90 2dyiA1 ARG 63 H -0.01 0.29 0.14 -0.55 8.46 8.33 2dyiA1 ARG 63 HA -0.03 0.12 0.33 -0.75 4.34 4.00 2dyiA1 ARG 63 HB2 -0.02 -0.02 0.12 -0.04 1.90 1.94 2dyiA1 ARG 63 HB3 -0.02 0.05 0.05 -0.04 1.80 1.83 2dyiA1 ARG 63 HG2 -0.02 0.09 -0.01 -0.04 1.67 1.69 2dyiA1 ARG 63 HG3 -0.02 -0.04 0.13 -0.04 1.67 1.71 2dyiA1 ARG 63 HD2 -0.03 0.11 -0.08 -0.04 3.22 3.17 2dyiA1 ARG 63 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.10 2dyiA1 THR 64 H -0.02 0.08 -0.19 -0.55 8.28 7.60 2dyiA1 THR 64 HA -0.02 0.12 0.46 -0.75 4.39 4.20 2dyiA1 THR 64 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 2dyiA1 THR 64 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 2dyiA1 LEU 65 H -0.02 0.05 -0.17 -0.55 8.37 7.68 2dyiA1 LEU 65 HA -0.03 0.10 0.44 -0.75 4.35 4.11 2dyiA1 LEU 65 HB2 -0.03 -0.09 0.15 -0.04 1.64 1.63 2dyiA1 LEU 65 HB3 -0.04 0.13 0.11 -0.04 1.64 1.80 2dyiA1 LEU 65 HG -0.01 -0.11 0.04 -0.04 1.64 1.52 2dyiA1 LEU 65 HD13 -0.00 0.05 0.10 -0.04 0.93 1.04 2dyiA1 LEU 65 HD23 -0.00 0.05 0.06 -0.04 0.89 0.95 2dyiA1 ALA 66 H -0.06 0.32 -0.24 -0.55 8.40 7.87 2dyiA1 ALA 66 HA -0.16 0.09 0.38 -0.75 4.34 3.89 2dyiA1 ALA 66 HB3 -0.10 0.01 0.02 -0.04 1.41 1.29 2dyiA1 GLU 67 H -0.05 0.58 -0.05 -0.55 8.60 8.54 2dyiA1 GLU 67 HA -0.04 -0.01 0.36 -0.75 4.29 3.84 2dyiA1 GLU 67 HB2 -0.02 0.08 0.14 -0.04 2.09 2.24 2dyiA1 GLU 67 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 2dyiA1 GLU 67 HG2 -0.03 0.12 0.12 -0.04 2.34 2.50 2dyiA1 GLU 67 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.24 2dyiA1 ALA 68 H -0.05 0.30 -0.39 -0.55 8.40 7.71 2dyiA1 ALA 68 HA -0.01 -0.00 0.45 -0.75 4.34 4.02 2dyiA1 ALA 68 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2dyiA1 LEU 69 H -0.12 0.57 -0.41 -0.55 8.37 7.87 2dyiA1 LEU 69 HA -0.10 0.20 0.90 -0.75 4.35 4.59 2dyiA1 LEU 69 HB2 -0.31 0.07 0.06 -0.04 1.64 1.41 2dyiA1 LEU 69 HB3 -0.12 -0.10 0.09 -0.04 1.64 1.47 2dyiA1 LEU 69 HG -0.23 0.12 -0.07 -0.04 1.64 1.42 2dyiA1 LEU 69 HD13 -0.25 -0.03 -0.06 -0.04 0.93 0.55 2dyiA1 LEU 69 HD23 -0.59 0.02 -0.18 -0.04 0.89 0.09 2dyiA1 VAL 70 H -0.03 0.32 -0.08 -0.55 8.24 7.90 2dyiA1 VAL 70 HA 0.07 0.07 0.29 -0.75 4.13 3.80 2dyiA1 VAL 70 HB 0.00 0.05 0.11 -0.04 2.12 2.25 2dyiA1 VAL 70 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 2dyiA1 VAL 70 HG23 -0.03 0.04 0.04 -0.04 0.95 0.96 2dyiA1 GLY 71 H 0.09 0.59 0.24 -0.55 8.43 8.82 2dyiA1 GLY 71 HA2 0.01 -0.01 0.41 -0.51 4.01 3.92 2dyiA1 GLY 71 HA3 0.02 0.03 0.47 -0.51 4.01 4.03 2dyiA1 LEU 72 H 0.12 0.53 -0.35 -0.55 8.37 8.13 2dyiA1 LEU 72 HA 0.05 0.03 0.59 -0.75 4.35 4.27 2dyiA1 LEU 72 HB2 0.19 0.04 0.11 -0.04 1.64 1.93 2dyiA1 LEU 72 HB3 0.10 -0.06 0.11 -0.04 1.64 1.75 2dyiA1 LEU 72 HG 0.07 0.13 -0.12 -0.04 1.64 1.68 2dyiA1 LEU 72 HD13 0.05 0.06 0.04 -0.04 0.93 1.04 2dyiA1 LEU 72 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.88 2dyiA1 ARG 73 H 0.05 0.07 0.27 -0.55 8.46 8.30 2dyiA1 ARG 73 HA -0.17 0.20 0.79 -0.75 4.34 4.41 2dyiA1 ARG 73 HB2 0.15 -0.09 0.15 -0.04 1.90 2.06 2dyiA1 ARG 73 HB3 -0.30 0.02 0.10 -0.04 1.80 1.57 2dyiA1 ARG 73 HG2 -0.09 0.04 0.08 -0.04 1.67 1.66 2dyiA1 ARG 73 HG3 -0.01 0.03 0.13 -0.04 1.67 1.79 2dyiA1 ARG 73 HD2 0.15 -0.05 0.05 -0.04 3.22 3.34 2dyiA1 ARG 73 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 2dyiA1 VAL 74 H -0.32 0.75 0.41 -0.55 8.24 8.53 2dyiA1 VAL 74 HA -0.02 0.27 0.94 -0.75 4.13 4.56 2dyiA1 VAL 74 HB -0.07 -0.11 -0.16 -0.04 2.12 1.73 2dyiA1 VAL 74 HG13 -0.06 0.00 -0.24 -0.04 0.97 0.63 2dyiA1 VAL 74 HG23 -0.88 0.04 -0.29 -0.04 0.95 -0.22 2dyiA1 TYR 75 H 0.23 0.64 0.32 -0.55 8.29 8.93 2dyiA1 TYR 75 HA 0.02 0.22 1.14 -0.75 4.56 5.19 2dyiA1 TYR 75 HB2 0.11 -0.07 -0.02 -0.04 3.06 3.04 2dyiA1 TYR 75 HB3 0.00 0.01 -0.14 -0.04 2.98 2.82 2dyiA1 TYR 75 HD2 0.08 0.09 -0.39 -0.04 7.15 6.89 2dyiA1 TYR 75 HE2 0.04 0.02 -0.13 -0.04 6.85 6.74 2dyiA1 ALA 76 H 0.15 0.65 0.37 -0.55 8.40 9.02 2dyiA1 ALA 76 HA 0.25 0.16 0.98 -0.75 4.34 4.98 2dyiA1 ALA 76 HB3 0.10 0.03 -0.02 -0.04 1.41 1.47 2dyiA1 GLU 77 H 0.39 0.18 0.15 -0.55 8.60 8.77 2dyiA1 GLU 77 HA 0.17 0.21 0.71 -0.75 4.29 4.62 2dyiA1 GLU 77 HB2 0.51 0.04 0.06 -0.04 2.09 2.65 2dyiA1 GLU 77 HB3 0.40 0.02 0.15 -0.04 1.99 2.51 2dyiA1 GLU 77 HG2 0.20 0.09 -0.01 -0.04 2.34 2.58 2dyiA1 GLU 77 HG3 0.15 -0.19 -0.19 -0.04 2.34 2.07 2dyiA1 VAL 78 H 0.11 0.60 0.31 -0.55 8.24 8.72 2dyiA1 VAL 78 HA 0.11 0.04 0.25 -0.75 4.13 3.77 2dyiA1 VAL 78 HB 0.08 -0.04 0.13 -0.04 2.12 2.26 2dyiA1 VAL 78 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 2dyiA1 VAL 78 HG23 0.10 0.05 -0.01 -0.04 0.95 1.04 2dyiA1 ALA 79 H 0.10 0.02 -0.17 -0.55 8.40 7.81 2dyiA1 ALA 79 HA 0.07 0.11 0.39 -0.75 4.34 4.16 2dyiA1 ALA 79 HB3 0.06 -0.00 0.04 -0.04 1.41 1.47 2dyiA1 ASP 80 H 0.10 0.26 -0.48 -0.55 8.40 7.73 2dyiA1 ASP 80 HA 0.04 0.07 0.48 -0.75 4.63 4.46 2dyiA1 ASP 80 HB2 0.11 0.17 0.10 -0.04 2.71 3.05 2dyiA1 ASP 80 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 2dyiA1 LEU 81 H 0.07 0.36 -0.24 -0.55 8.37 8.01 2dyiA1 LEU 81 HA 0.03 0.05 0.45 -0.75 4.35 4.12 2dyiA1 LEU 81 HB2 0.08 0.07 0.03 -0.04 1.64 1.78 2dyiA1 LEU 81 HB3 -0.23 -0.01 -0.01 -0.04 1.64 1.34 2dyiA1 LEU 81 HG 0.04 0.06 -0.00 -0.04 1.64 1.71 2dyiA1 LEU 81 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.71 2dyiA1 LEU 81 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.67 2dyiA1 PRO 82 HA 0.03 0.07 0.39 -0.51 4.44 4.42 2dyiA1 PRO 82 HB2 0.07 -0.04 -0.00 -0.04 2.28 2.26 2dyiA1 PRO 82 HB3 -0.09 0.01 0.08 -0.04 2.02 1.98 2dyiA1 PRO 82 HG2 -0.15 -0.05 0.08 -0.04 2.03 1.87 2dyiA1 PRO 82 HG3 -0.05 0.11 0.12 -0.04 2.03 2.17 2dyiA1 PRO 82 HD2 0.15 -0.02 0.15 -0.04 3.68 3.92 2dyiA1 PRO 82 HD3 0.08 0.16 0.23 -0.04 3.65 4.08 2dyiA1 PRO 83 HA 0.05 0.04 0.39 -0.51 4.44 4.42 2dyiA1 PRO 83 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.19 2dyiA1 PRO 83 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2dyiA1 PRO 83 HG2 0.01 -0.02 0.08 -0.04 2.03 2.05 2dyiA1 PRO 83 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 2dyiA1 PRO 83 HD2 -0.00 0.03 0.17 -0.04 3.68 3.84 2dyiA1 PRO 83 HD3 0.02 0.15 0.24 -0.04 3.65 4.01 2dyiA1 LEU 84 H -0.07 0.11 0.14 -0.55 8.37 8.01 2dyiA1 LEU 84 HA -0.13 0.14 0.79 -0.75 4.35 4.40 2dyiA1 LEU 84 HB2 -0.26 0.09 -0.05 -0.04 1.64 1.38 2dyiA1 LEU 84 HB3 -0.27 -0.07 -0.02 -0.04 1.64 1.24 2dyiA1 LEU 84 HG -0.53 0.08 -0.14 -0.04 1.64 1.02 2dyiA1 LEU 84 HD13 -0.87 -0.02 -0.35 -0.04 0.93 -0.35 2dyiA1 LEU 84 HD23 -0.36 0.01 -0.15 -0.04 0.89 0.35 2dyiA1 GLU 85 H -0.12 0.07 0.07 -0.55 8.60 8.07 2dyiA1 GLU 85 HA -0.08 0.09 0.49 -0.75 4.29 4.03 2dyiA1 GLU 85 HB2 -0.10 0.01 0.01 -0.04 2.09 1.98 2dyiA1 GLU 85 HB3 -0.07 0.00 0.10 -0.04 1.99 1.98 2dyiA1 GLU 85 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.23 2dyiA1 GLU 85 HG3 -0.06 0.01 0.02 -0.04 2.34 2.27 2dyiA1 GLU 86 H -0.08 0.08 0.15 -0.55 8.60 8.21 2dyiA1 GLU 86 HA -0.12 0.07 0.41 -0.75 4.29 3.89 2dyiA1 GLU 86 HB2 -0.06 -0.03 0.14 -0.04 2.09 2.11 2dyiA1 GLU 86 HB3 -0.06 0.04 0.01 -0.04 1.99 1.94 2dyiA1 GLU 86 HG2 -0.05 -0.02 0.12 -0.04 2.34 2.35 2dyiA1 GLU 86 HG3 -0.03 0.01 0.06 -0.04 2.34 2.33 2dyiA1 GLY 87 H -0.22 0.16 0.18 -0.55 8.43 8.01 2dyiA1 GLY 87 HA2 -0.13 0.02 0.33 -0.51 4.01 3.73 2dyiA1 GLY 87 HA3 -0.10 0.11 0.58 -0.51 4.01 4.09 2dyiA1 ARG 88 H -0.35 0.45 -0.21 -0.55 8.46 7.80 2dyiA1 ARG 88 HA -0.23 0.16 0.95 -0.75 4.34 4.47 2dyiA1 ARG 88 HB2 -0.25 0.08 -0.05 -0.04 1.90 1.64 2dyiA1 ARG 88 HB3 -0.24 -0.04 -0.04 -0.04 1.80 1.43 2dyiA1 ARG 88 HG2 -0.14 0.09 -0.37 -0.04 1.67 1.20 2dyiA1 ARG 88 HG3 -0.13 -0.08 -0.09 -0.04 1.67 1.33 2dyiA1 ARG 88 HD2 -0.11 -0.04 -0.01 -0.04 3.22 3.02 2dyiA1 ARG 88 HD3 -0.09 0.15 -0.15 -0.04 3.22 3.09 2dyiA1 TYR 89 H -0.12 0.21 0.15 -0.55 8.29 7.97 2dyiA1 TYR 89 HA -0.16 0.22 0.83 -0.75 4.56 4.70 2dyiA1 TYR 89 HB2 0.17 -0.06 -0.16 -0.04 3.06 2.96 2dyiA1 TYR 89 HB3 0.06 0.05 -0.19 -0.04 2.98 2.86 2dyiA1 TYR 89 HD2 0.04 -0.01 -0.15 -0.04 7.15 6.99 2dyiA1 TYR 89 HE2 0.01 0.04 -0.13 -0.04 6.85 6.73 2dyiA1 TYR 90 H 0.03 0.28 0.06 -0.55 8.29 8.11 2dyiA1 TYR 90 HA -0.26 0.13 0.73 -0.75 4.56 4.40 2dyiA1 TYR 90 HB2 -0.45 0.06 0.15 -0.04 3.06 2.78 2dyiA1 TYR 90 HB3 -1.69 -0.08 0.03 -0.04 2.98 1.19 2dyiA1 TYR 90 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.06 2dyiA1 TYR 90 HE2 0.07 0.08 -0.09 -0.04 6.85 6.88 2dyiA1 TYR 91 H -0.04 0.24 0.08 -0.55 8.29 8.02 2dyiA1 TYR 91 HA -0.01 0.10 0.32 -0.75 4.56 4.21 2dyiA1 TYR 91 HB2 0.10 -0.02 0.12 -0.04 3.06 3.23 2dyiA1 TYR 91 HB3 0.06 0.04 -0.05 -0.04 2.98 2.99 2dyiA1 TYR 91 HD2 0.04 -0.02 -0.17 -0.04 7.15 6.95 2dyiA1 TYR 91 HE2 0.06 0.01 -0.08 -0.04 6.85 6.81 2dyiA1 PHE 92 H 0.21 0.07 -0.11 -0.55 8.34 7.96 2dyiA1 PHE 92 HA 0.09 0.08 0.47 -0.75 4.62 4.51 2dyiA1 PHE 92 HB2 0.04 0.29 0.14 -0.04 3.15 3.57 2dyiA1 PHE 92 HB3 0.07 -0.05 0.13 -0.04 3.06 3.17 2dyiA1 PHE 92 HD2 0.07 0.02 -0.18 -0.04 7.28 7.14 2dyiA1 PHE 92 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 2dyiA1 PHE 92 HZ -0.59 0.05 -0.04 -0.04 7.32 6.69 2dyiA1 ALA 93 H -0.45 0.16 -0.56 -0.55 8.40 7.00 2dyiA1 ALA 93 HA 0.11 0.15 0.60 -0.75 4.34 4.45 2dyiA1 ALA 93 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 2dyiA1 LEU 94 H 0.03 0.30 -0.25 -0.55 8.37 7.90 2dyiA1 LEU 94 HA 0.00 0.14 0.61 -0.75 4.35 4.35 2dyiA1 LEU 94 HB2 -0.02 0.08 0.01 -0.04 1.64 1.67 2dyiA1 LEU 94 HB3 -0.07 -0.06 -0.03 -0.04 1.64 1.44 2dyiA1 LEU 94 HG 0.05 0.09 -0.10 -0.04 1.64 1.65 2dyiA1 LEU 94 HD13 -0.12 -0.04 -0.12 -0.04 0.93 0.62 2dyiA1 LEU 94 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.62 2dyiA1 ILE 95 H 0.05 0.17 -0.26 -0.55 8.25 7.66 2dyiA1 ILE 95 HA 0.01 -0.04 0.24 -0.75 4.18 3.64 2dyiA1 ILE 95 HB 0.08 0.11 0.10 -0.04 1.89 2.14 2dyiA1 ILE 95 HG12 0.10 0.02 0.06 -0.04 1.49 1.62 2dyiA1 ILE 95 HG13 0.06 0.00 -0.01 -0.04 1.21 1.22 2dyiA1 ILE 95 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 2dyiA1 ILE 95 HD13 0.01 -0.04 -0.29 -0.04 0.88 0.51 2dyiA1 GLY 96 H 0.01 0.72 0.31 -0.55 8.43 8.93 2dyiA1 GLY 96 HA2 0.01 -0.02 0.38 -0.51 4.01 3.86 2dyiA1 GLY 96 HA3 0.03 0.08 0.54 -0.51 4.01 4.15 2dyiA1 LEU 97 H 0.00 0.45 -0.27 -0.55 8.37 8.01 2dyiA1 LEU 97 HA 0.01 0.16 0.54 -0.75 4.35 4.30 2dyiA1 LEU 97 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2dyiA1 LEU 97 HB3 -0.00 -0.03 -0.10 -0.04 1.64 1.47 2dyiA1 LEU 97 HG 0.02 0.13 -0.07 -0.04 1.64 1.68 2dyiA1 LEU 97 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.79 2dyiA1 LEU 97 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.70 2dyiA1 PRO 98 HA -0.14 0.17 0.77 -0.51 4.44 4.72 2dyiA1 PRO 98 HB2 -0.34 -0.05 0.05 -0.04 2.28 1.90 2dyiA1 PRO 98 HB3 -0.08 0.02 0.18 -0.04 2.02 2.10 2dyiA1 PRO 98 HG2 0.18 -0.10 0.26 -0.04 2.03 2.32 2dyiA1 PRO 98 HG3 0.12 0.01 0.18 -0.04 2.03 2.30 2dyiA1 PRO 98 HD2 0.03 0.21 0.32 -0.04 3.68 4.20 2dyiA1 PRO 98 HD3 0.01 0.18 0.32 -0.04 3.65 4.12 2dyiA1 VAL 99 H -0.28 0.73 0.35 -0.55 8.24 8.49 2dyiA1 VAL 99 HA -0.15 0.26 1.05 -0.75 4.13 4.54 2dyiA1 VAL 99 HB -0.13 -0.10 -0.12 -0.04 2.12 1.72 2dyiA1 VAL 99 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.65 2dyiA1 VAL 99 HG23 -0.04 0.02 -0.30 -0.04 0.95 0.59 2dyiA1 TYR 100 H -0.11 0.78 0.42 -0.55 8.29 8.83 2dyiA1 TYR 100 HA -0.16 0.18 1.07 -0.75 4.56 4.91 2dyiA1 TYR 100 HB2 -0.20 -0.02 -0.06 -0.04 3.06 2.74 2dyiA1 TYR 100 HB3 -0.01 -0.13 -0.28 -0.04 2.98 2.52 2dyiA1 TYR 100 HD2 -0.21 0.02 -0.52 -0.04 7.15 6.40 2dyiA1 TYR 100 HE2 -0.05 0.05 -0.08 -0.04 6.85 6.73 2dyiA1 VAL 101 H -0.01 0.79 0.18 -0.55 8.24 8.65 2dyiA1 VAL 101 HA 0.01 0.35 0.91 -0.75 4.13 4.66 2dyiA1 VAL 101 HB -0.18 0.02 0.11 -0.04 2.12 2.03 2dyiA1 VAL 101 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 2dyiA1 VAL 101 HG23 -0.48 0.01 -0.20 -0.04 0.95 0.24 2dyiA1 GLU 102 H 0.07 0.25 0.10 -0.55 8.60 8.47 2dyiA1 GLU 102 HA 0.04 0.04 0.34 -0.75 4.29 3.94 2dyiA1 GLU 102 HB2 0.01 0.15 -0.00 -0.04 2.09 2.21 2dyiA1 GLU 102 HB3 0.02 0.01 0.19 -0.04 1.99 2.17 2dyiA1 GLU 102 HG2 0.02 0.01 0.06 -0.04 2.34 2.40 2dyiA1 GLU 102 HG3 0.02 -0.05 -0.11 -0.04 2.34 2.16 2dyiA1 GLY 103 H 0.12 0.04 -0.33 -0.55 8.43 7.72 2dyiA1 GLY 103 HA2 0.00 -0.01 0.21 -0.51 4.01 3.69 2dyiA1 GLY 103 HA3 0.01 0.09 0.25 -0.51 4.01 3.85 2dyiA1 ARG 104 H 0.08 0.61 -0.47 -0.55 8.46 8.13 2dyiA1 ARG 104 HA 0.10 0.10 0.84 -0.75 4.34 4.63 2dyiA1 ARG 104 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 2dyiA1 ARG 104 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 2dyiA1 ARG 104 HG2 -0.02 0.12 -0.08 -0.04 1.67 1.64 2dyiA1 ARG 104 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 2dyiA1 ARG 104 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2dyiA1 ARG 104 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2dyiA1 GLN 105 H 0.07 0.14 0.12 -0.55 8.47 8.25 2dyiA1 GLN 105 HA -0.66 0.10 0.56 -0.75 4.36 3.61 2dyiA1 GLN 105 HB2 -0.39 0.00 0.10 -0.04 2.15 1.82 2dyiA1 GLN 105 HB3 -0.14 -0.03 0.18 -0.04 2.02 1.99 2dyiA1 GLN 105 HG2 -0.23 -0.05 -0.15 -0.04 2.40 1.93 2dyiA1 GLN 105 HG3 -0.52 0.12 0.18 -0.04 2.39 2.13 2dyiA1 GLN 105 HE21 -0.11 -0.00 0.02 -0.04 6.97 6.83 2dyiA1 GLN 105 HE22 -0.18 0.23 0.01 -0.04 7.69 7.71 2dyiA1 VAL 106 H -0.36 0.64 0.47 -0.55 8.24 8.45 2dyiA1 VAL 106 HA -0.17 0.21 1.09 -0.75 4.13 4.52 2dyiA1 VAL 106 HB -0.35 -0.05 0.12 -0.04 2.12 1.80 2dyiA1 VAL 106 HG13 -0.34 0.02 -0.09 -0.04 0.97 0.52 2dyiA1 VAL 106 HG23 -0.83 0.01 -0.23 -0.04 0.95 -0.14 2dyiA1 GLY 107 H -0.24 0.30 0.23 -0.55 8.43 8.17 2dyiA1 GLY 107 HA2 -0.07 0.06 0.42 -0.51 4.01 3.90 2dyiA1 GLY 107 HA3 -0.04 0.13 0.53 -0.51 4.01 4.12 2dyiA1 GLU 108 H -0.03 0.57 0.34 -0.55 8.60 8.93 2dyiA1 GLU 108 HA -0.07 0.20 0.77 -0.75 4.29 4.43 2dyiA1 GLU 108 HB2 -0.04 0.15 -0.11 -0.04 2.09 2.05 2dyiA1 GLU 108 HB3 -0.06 -0.05 -0.14 -0.04 1.99 1.70 2dyiA1 GLU 108 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.26 2dyiA1 GLU 108 HG3 -0.02 0.01 -0.27 -0.04 2.34 2.01 2dyiA1 VAL 109 H -0.03 0.68 0.17 -0.55 8.24 8.51 2dyiA1 VAL 109 HA -0.02 0.10 0.59 -0.75 4.13 4.05 2dyiA1 VAL 109 HB -0.02 0.01 0.27 -0.04 2.12 2.34 2dyiA1 VAL 109 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.65 2dyiA1 VAL 109 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.83 2dyiA1 VAL 110 H -0.01 0.76 0.54 -0.55 8.24 8.98 2dyiA1 VAL 110 HA 0.00 0.21 1.24 -0.75 4.13 4.82 2dyiA1 VAL 110 HB -0.00 -0.05 0.10 -0.04 2.12 2.12 2dyiA1 VAL 110 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.92 2dyiA1 VAL 110 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.82 2dyiA1 ASP 111 H -0.02 0.43 0.37 -0.55 8.40 8.62 2dyiA1 ASP 111 HA -0.00 0.09 0.36 -0.75 4.63 4.32 2dyiA1 ASP 111 HB2 -0.01 0.07 -0.32 -0.04 2.71 2.41 2dyiA1 ASP 111 HB3 -0.02 -0.02 -0.10 -0.04 2.70 2.52 2dyiA1 ILE 112 H -0.03 0.27 0.20 -0.55 8.25 8.14 2dyiA1 ILE 112 HA -0.13 0.24 1.00 -0.75 4.18 4.54 2dyiA1 ILE 112 HB -0.15 -0.03 0.03 -0.04 1.89 1.70 2dyiA1 ILE 112 HG12 -0.09 -0.10 -0.33 -0.04 1.49 0.92 2dyiA1 ILE 112 HG13 -0.24 -0.04 -0.09 -0.04 1.21 0.81 2dyiA1 ILE 112 HG23 -0.52 0.01 -0.15 -0.04 0.93 0.22 2dyiA1 ILE 112 HD13 -0.24 0.03 -0.14 -0.04 0.88 0.49 2dyiA1 LEU 113 H -0.09 0.71 0.37 -0.55 8.37 8.82 2dyiA1 LEU 113 HA -0.02 0.18 0.94 -0.75 4.35 4.69 2dyiA1 LEU 113 HB2 -0.03 0.01 -0.19 -0.04 1.64 1.39 2dyiA1 LEU 113 HB3 -0.04 -0.01 -0.08 -0.04 1.64 1.47 2dyiA1 LEU 113 HG -0.01 0.06 -0.03 -0.04 1.64 1.61 2dyiA1 LEU 113 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2dyiA1 LEU 113 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.72 2dyiA1 ASP 114 H -0.00 0.20 0.17 -0.55 8.40 8.21 2dyiA1 ASP 114 HA 0.00 0.20 0.99 -0.75 4.63 5.06 2dyiA1 ASP 114 HB2 0.03 0.00 0.02 -0.04 2.71 2.72 2dyiA1 ASP 114 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 2dyiA1 ALA 115 H -0.00 0.67 0.07 -0.55 8.40 8.59 2dyiA1 ALA 115 HA -0.00 0.15 0.77 -0.75 4.34 4.51 2dyiA1 ALA 115 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2dyiA1 GLY 116 H 0.01 0.19 -0.17 -0.55 8.43 7.91 2dyiA1 GLY 116 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2dyiA1 GLY 116 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 2dyiA1 ALA 117 H 0.01 0.18 0.30 -0.55 8.40 8.34 2dyiA1 ALA 117 HA 0.01 0.10 0.55 -0.75 4.34 4.25 2dyiA1 ALA 117 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 2dyiA1 GLN 118 H 0.01 0.39 -0.34 -0.55 8.47 7.98 2dyiA1 GLN 118 HA 0.02 0.14 0.65 -0.75 4.36 4.42 2dyiA1 GLN 118 HB2 -0.01 -0.02 -0.10 -0.04 2.15 1.99 2dyiA1 GLN 118 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.04 2dyiA1 GLN 118 HG2 0.00 0.29 -0.37 -0.04 2.40 2.28 2dyiA1 GLN 118 HG3 0.00 -0.12 -0.45 -0.04 2.39 1.78 2dyiA1 GLN 118 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2dyiA1 GLN 118 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2dyiA1 ASP 119 H 0.01 0.15 0.16 -0.55 8.40 8.18 2dyiA1 ASP 119 HA -0.02 0.21 0.76 -0.75 4.63 4.82 2dyiA1 ASP 119 HB2 -0.04 -0.07 0.09 -0.04 2.71 2.65 2dyiA1 ASP 119 HB3 -0.24 0.03 -0.05 -0.04 2.70 2.41 2dyiA1 VAL 120 H -0.09 0.71 0.31 -0.55 8.24 8.62 2dyiA1 VAL 120 HA -0.07 0.07 0.82 -0.75 4.13 4.20 2dyiA1 VAL 120 HB -0.05 -0.04 -0.08 -0.04 2.12 1.92 2dyiA1 VAL 120 HG13 -0.04 0.04 -0.31 -0.04 0.97 0.62 2dyiA1 VAL 120 HG23 -0.03 0.01 -0.39 -0.04 0.95 0.51 2dyiA1 LEU 121 H -0.08 0.70 0.27 -0.55 8.37 8.71 2dyiA1 LEU 121 HA -0.11 0.09 0.71 -0.75 4.35 4.28 2dyiA1 LEU 121 HB2 -0.05 0.01 0.13 -0.04 1.64 1.69 2dyiA1 LEU 121 HB3 -0.05 0.04 -0.08 -0.04 1.64 1.50 2dyiA1 LEU 121 HG -0.13 -0.11 0.03 -0.04 1.64 1.40 2dyiA1 LEU 121 HD13 -0.07 0.02 -0.14 -0.04 0.93 0.70 2dyiA1 LEU 121 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.64 2dyiA1 ILE 122 H -0.05 0.87 0.43 -0.55 8.25 8.95 2dyiA1 ILE 122 HA -0.03 0.28 0.74 -0.75 4.18 4.41 2dyiA1 ILE 122 HB -0.03 -0.15 0.10 -0.04 1.89 1.77 2dyiA1 ILE 122 HG12 -0.03 0.06 -0.20 -0.04 1.49 1.28 2dyiA1 ILE 122 HG13 -0.04 -0.03 -0.30 -0.04 1.21 0.80 2dyiA1 ILE 122 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 2dyiA1 ILE 122 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 2dyiA1 ILE 123 H -0.01 0.79 0.20 -0.55 8.25 8.68 2dyiA1 ILE 123 HA 0.00 0.15 0.93 -0.75 4.18 4.52 2dyiA1 ILE 123 HB 0.05 0.04 -0.10 -0.04 1.89 1.84 2dyiA1 ILE 123 HG12 0.01 -0.00 -0.38 -0.04 1.49 1.08 2dyiA1 ILE 123 HG13 0.00 -0.11 -0.70 -0.04 1.21 0.36 2dyiA1 ILE 123 HG23 0.09 -0.01 -0.38 -0.04 0.93 0.59 2dyiA1 ILE 123 HD13 0.10 -0.01 -0.28 -0.04 0.88 0.66 2dyiA1 ARG 124 H -0.00 0.51 0.34 -0.55 8.46 8.75 2dyiA1 ARG 124 HA 0.01 0.33 0.99 -0.75 4.34 4.92 2dyiA1 ARG 124 HB2 -0.00 0.04 0.11 -0.04 1.90 2.00 2dyiA1 ARG 124 HB3 -0.01 -0.03 0.21 -0.04 1.80 1.94 2dyiA1 ARG 124 HG2 -0.01 0.01 -0.21 -0.04 1.67 1.42 2dyiA1 ARG 124 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.59 2dyiA1 ARG 124 HD2 -0.00 0.00 0.02 -0.04 3.22 3.19 2dyiA1 ARG 124 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2dyiA1 GLY 125 H 0.02 0.62 0.21 -0.55 8.43 8.72 2dyiA1 GLY 125 HA2 -0.01 -0.05 0.48 -0.51 4.01 3.93 2dyiA1 GLY 125 HA3 0.01 0.22 0.60 -0.51 4.01 4.32 2dyiA1 VAL 126 H 0.01 0.45 0.25 -0.55 8.24 8.40 2dyiA1 VAL 126 HA 0.01 0.05 0.35 -0.75 4.13 3.78 2dyiA1 VAL 126 HB 0.01 -0.10 0.11 -0.04 2.12 2.10 2dyiA1 VAL 126 HG13 -0.03 0.02 0.07 -0.04 0.97 0.99 2dyiA1 VAL 126 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97 2dyiA1 GLY 127 H 0.02 0.14 0.06 -0.55 8.43 8.10 2dyiA1 GLY 127 HA2 0.04 0.02 0.29 -0.51 4.01 3.84 2dyiA1 GLY 127 HA3 0.02 0.13 0.39 -0.51 4.01 4.04 2dyiA1 GLU 128 H 0.02 0.52 0.11 -0.55 8.60 8.70 2dyiA1 GLU 128 HA 0.01 0.08 0.46 -0.75 4.29 4.09 2dyiA1 GLU 128 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 2dyiA1 GLU 128 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 2dyiA1 GLU 128 HG2 0.00 -0.04 -0.26 -0.04 2.34 2.00 2dyiA1 GLU 128 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 2dyiA1 ARG 129 H 0.00 0.09 -0.12 -0.55 8.46 7.88 2dyiA1 ARG 129 HA 0.00 0.16 0.81 -0.75 4.34 4.55 2dyiA1 ARG 129 HB2 -0.00 0.05 0.01 -0.04 1.90 1.91 2dyiA1 ARG 129 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.81 2dyiA1 ARG 129 HG2 -0.00 -0.19 -0.11 -0.04 1.67 1.32 2dyiA1 ARG 129 HG3 -0.00 0.05 0.05 -0.04 1.67 1.72 2dyiA1 ARG 129 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.17 2dyiA1 ARG 129 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2dyiA1 LEU 130 H -0.00 0.19 0.12 -0.55 8.37 8.13 2dyiA1 LEU 130 HA 0.00 0.16 0.26 -0.75 4.35 4.02 2dyiA1 LEU 130 HB2 -0.00 0.05 0.14 -0.04 1.64 1.79 2dyiA1 LEU 130 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 2dyiA1 LEU 130 HG -0.00 -0.01 -0.11 -0.04 1.64 1.47 2dyiA1 LEU 130 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 2dyiA1 LEU 130 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 2dyiA1 ARG 131 H -0.00 0.06 -0.22 -0.55 8.46 7.75 2dyiA1 ARG 131 HA -0.00 0.10 0.30 -0.75 4.34 3.97 2dyiA1 ARG 131 HB2 -0.01 0.05 0.07 -0.04 1.90 1.97 2dyiA1 ARG 131 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.80 2dyiA1 ARG 131 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.60 2dyiA1 ARG 131 HG3 -0.01 -0.10 -0.09 -0.04 1.67 1.44 2dyiA1 ARG 131 HD2 -0.01 0.06 -0.42 -0.04 3.22 2.80 2dyiA1 ARG 131 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 2dyiA1 ASP 132 H -0.00 0.43 -0.43 -0.55 8.40 7.85 2dyiA1 ASP 132 HA -0.01 0.13 0.54 -0.75 4.63 4.53 2dyiA1 ASP 132 HB2 -0.00 0.09 0.03 -0.04 2.71 2.78 2dyiA1 ASP 132 HB3 -0.01 0.04 0.05 -0.04 2.70 2.73 2dyiA1 ARG 133 H 0.00 0.41 -0.23 -0.55 8.46 8.09 2dyiA1 ARG 133 HA 0.02 0.25 0.20 -0.75 4.34 4.05 2dyiA1 ARG 133 HB2 0.00 -0.01 0.15 -0.04 1.90 2.00 2dyiA1 ARG 133 HB3 0.01 0.10 0.05 -0.04 1.80 1.92 2dyiA1 ARG 133 HG2 0.01 0.00 -0.43 -0.04 1.67 1.22 2dyiA1 ARG 133 HG3 0.01 -0.00 -0.09 -0.04 1.67 1.54 2dyiA1 ARG 133 HD2 0.00 -0.08 0.01 -0.04 3.22 3.11 2dyiA1 ARG 133 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 2dyiA1 ALA 134 H -0.00 0.13 -0.12 -0.55 8.40 7.86 2dyiA1 ALA 134 HA -0.00 0.09 0.55 -0.75 4.34 4.23 2dyiA1 ALA 134 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2dyiA1 GLU 135 H -0.01 0.18 -0.45 -0.55 8.60 7.77 2dyiA1 GLU 135 HA -0.01 0.18 0.83 -0.75 4.29 4.52 2dyiA1 GLU 135 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 2dyiA1 GLU 135 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2dyiA1 GLU 135 HG2 -0.01 0.06 -0.33 -0.04 2.34 2.02 2dyiA1 GLU 135 HG3 -0.01 -0.10 -0.22 -0.04 2.34 1.98 2dyiA1 ARG 136 H -0.01 0.54 -0.02 -0.55 8.46 8.42 2dyiA1 ARG 136 HA -0.06 0.02 0.61 -0.75 4.34 4.16 2dyiA1 ARG 136 HB2 -0.01 0.16 0.11 -0.04 1.90 2.12 2dyiA1 ARG 136 HB3 0.01 0.09 0.11 -0.04 1.80 1.98 2dyiA1 ARG 136 HG2 -0.12 -0.09 -0.20 -0.04 1.67 1.22 2dyiA1 ARG 136 HG3 -0.20 0.01 -0.17 -0.04 1.67 1.27 2dyiA1 ARG 136 HD2 -0.57 -0.08 -0.07 -0.04 3.22 2.46 2dyiA1 ARG 136 HD3 -0.21 0.03 0.08 -0.04 3.22 3.07 2dyiA1 LEU 137 H -0.10 0.16 0.20 -0.55 8.37 8.08 2dyiA1 LEU 137 HA -0.05 0.45 1.09 -0.75 4.35 5.08 2dyiA1 LEU 137 HB2 -0.05 -0.04 0.06 -0.04 1.64 1.56 2dyiA1 LEU 137 HB3 -0.04 -0.08 -0.11 -0.04 1.64 1.37 2dyiA1 LEU 137 HG -0.04 0.19 -0.21 -0.04 1.64 1.54 2dyiA1 LEU 137 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2dyiA1 LEU 137 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 2dyiA1 VAL 138 H -0.05 0.53 0.19 -0.55 8.24 8.36 2dyiA1 VAL 138 HA -0.01 0.22 0.88 -0.75 4.13 4.46 2dyiA1 VAL 138 HB 0.00 -0.04 -0.07 -0.04 2.12 1.97 2dyiA1 VAL 138 HG13 0.10 0.01 -0.25 -0.04 0.97 0.79 2dyiA1 VAL 138 HG23 -0.12 -0.00 -0.35 -0.04 0.95 0.44 2dyiA1 PRO 139 HA -0.05 0.13 0.50 -0.51 4.44 4.51 2dyiA1 PRO 139 HB2 -0.12 -0.09 0.09 -0.04 2.28 2.12 2dyiA1 PRO 139 HB3 -0.04 0.05 0.06 -0.04 2.02 2.04 2dyiA1 PRO 139 HG2 0.05 0.04 0.07 -0.04 2.03 2.14 2dyiA1 PRO 139 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 2dyiA1 PRO 139 HD2 0.06 0.08 0.13 -0.04 3.68 3.91 2dyiA1 PRO 139 HD3 0.06 0.22 0.18 -0.04 3.65 4.08 2dyiA1 LEU 140 H -0.09 0.48 0.38 -0.55 8.37 8.60 2dyiA1 LEU 140 HA -0.13 0.09 0.37 -0.75 4.35 3.93 2dyiA1 LEU 140 HB2 -0.18 -0.04 0.00 -0.04 1.64 1.39 2dyiA1 LEU 140 HB3 -0.08 -0.04 0.11 -0.04 1.64 1.59 2dyiA1 LEU 140 HG -0.11 0.06 -0.31 -0.04 1.64 1.24 2dyiA1 LEU 140 HD13 -0.44 0.01 -0.04 -0.04 0.93 0.41 2dyiA1 LEU 140 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.67 2dyiA1 GLN 141 H -0.05 0.04 -0.12 -0.55 8.47 7.79 2dyiA1 GLN 141 HA 0.01 0.23 0.60 -0.75 4.36 4.45 2dyiA1 GLN 141 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.12 2dyiA1 GLN 141 HB3 0.02 0.03 0.15 -0.04 2.02 2.19 2dyiA1 GLN 141 HG2 0.07 -0.13 -0.02 -0.04 2.40 2.28 2dyiA1 GLN 141 HG3 0.07 -0.01 0.06 -0.04 2.39 2.46 2dyiA1 GLN 141 HE21 0.26 0.36 0.06 -0.04 6.97 7.60 2dyiA1 GLN 141 HE22 0.24 -0.13 0.01 -0.04 7.69 7.76 2dyiA1 ALA 142 H -0.18 0.27 -0.46 -0.55 8.40 7.48 2dyiA1 ALA 142 HA -0.21 0.05 0.40 -0.75 4.34 3.82 2dyiA1 ALA 142 HB3 -0.91 -0.01 0.05 -0.04 1.41 0.50 2dyiA1 PRO 143 HA -0.04 0.20 0.54 -0.51 4.44 4.63 2dyiA1 PRO 143 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 2dyiA1 PRO 143 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 2dyiA1 PRO 143 HG2 0.10 -0.00 0.06 -0.04 2.03 2.14 2dyiA1 PRO 143 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2dyiA1 PRO 143 HD2 -0.14 0.03 0.24 -0.04 3.68 3.76 2dyiA1 PRO 143 HD3 -0.06 0.16 0.23 -0.04 3.65 3.94 2dyiA1 TYR 144 H -0.41 0.07 -0.24 -0.55 8.29 7.16 2dyiA1 TYR 144 HA 0.04 0.16 0.58 -0.75 4.56 4.57 2dyiA1 TYR 144 HB2 0.05 -0.10 0.20 -0.04 3.06 3.17 2dyiA1 TYR 144 HB3 0.03 0.00 0.06 -0.04 2.98 3.03 2dyiA1 TYR 144 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.05 2dyiA1 TYR 144 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 2dyiA1 VAL 145 H -0.14 0.41 -0.75 -0.55 8.24 7.21 2dyiA1 VAL 145 HA 0.08 0.16 0.99 -0.75 4.13 4.60 2dyiA1 VAL 145 HB -0.16 0.16 0.02 -0.04 2.12 2.10 2dyiA1 VAL 145 HG13 -0.04 -0.03 -0.23 -0.04 0.97 0.63 2dyiA1 VAL 145 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.60 2dyiA1 ARG 146 H 0.09 0.79 0.30 -0.55 8.46 9.09 2dyiA1 ARG 146 HA 0.06 0.18 1.01 -0.75 4.34 4.83 2dyiA1 ARG 146 HB2 0.07 0.05 -0.10 -0.04 1.90 1.87 2dyiA1 ARG 146 HB3 0.13 -0.01 0.13 -0.04 1.80 2.01 2dyiA1 ARG 146 HG2 0.12 -0.09 -0.21 -0.04 1.67 1.45 2dyiA1 ARG 146 HG3 0.07 0.08 -0.11 -0.04 1.67 1.67 2dyiA1 ARG 146 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 2dyiA1 ARG 146 HD3 0.03 0.03 -0.05 -0.04 3.22 3.19 2dyiA1 VAL 147 H 0.06 0.21 0.13 -0.55 8.24 8.09 2dyiA1 VAL 147 HA 0.02 0.11 0.84 -0.75 4.13 4.36 2dyiA1 VAL 147 HB 0.08 -0.04 0.11 -0.04 2.12 2.23 2dyiA1 VAL 147 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.74 2dyiA1 VAL 147 HG23 -0.33 0.00 -0.07 -0.04 0.95 0.52 2dyiA1 GLU 148 H 0.09 0.76 0.43 -0.55 8.60 9.33 2dyiA1 GLU 148 HA 0.09 0.16 0.85 -0.75 4.29 4.63 2dyiA1 GLU 148 HB2 0.15 0.02 0.02 -0.04 2.09 2.25 2dyiA1 GLU 148 HB3 0.08 -0.14 0.13 -0.04 1.99 2.03 2dyiA1 GLU 148 HG2 0.18 0.04 -0.40 -0.04 2.34 2.12 2dyiA1 GLU 148 HG3 0.13 -0.03 -0.11 -0.04 2.34 2.29 2dyiA1 GLU 149 H 0.07 0.10 0.14 -0.55 8.60 8.37 2dyiA1 GLU 149 HA 0.07 0.11 0.35 -0.75 4.29 4.08 2dyiA1 GLU 149 HB2 0.05 -0.00 0.13 -0.04 2.09 2.23 2dyiA1 GLU 149 HB3 0.05 -0.06 0.13 -0.04 1.99 2.08 2dyiA1 GLU 149 HG2 0.05 0.05 -0.22 -0.04 2.34 2.18 2dyiA1 GLU 149 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 2dyiA1 GLY 150 H 0.07 -0.01 -0.09 -0.55 8.43 7.85 2dyiA1 GLY 150 HA2 0.05 0.31 1.00 -0.51 4.01 4.86 2dyiA1 GLY 150 HA3 0.06 -0.03 0.33 -0.51 4.01 3.85 2dyiA1 SER 151 H 0.08 0.26 -0.15 -0.55 8.46 8.09 2dyiA1 SER 151 HA 0.04 0.24 0.58 -0.75 4.49 4.60 2dyiA1 SER 151 HB2 0.06 0.01 0.01 -0.04 3.95 3.99 2dyiA1 SER 151 HB3 0.18 0.13 -0.08 -0.04 3.93 4.11 2dyiA1 ILE 152 H -0.08 0.59 0.35 -0.55 8.25 8.56 2dyiA1 ILE 152 HA 0.00 0.25 1.08 -0.75 4.18 4.75 2dyiA1 ILE 152 HB -0.05 0.01 0.02 -0.04 1.89 1.82 2dyiA1 ILE 152 HG12 -0.06 -0.01 -0.07 -0.04 1.49 1.31 2dyiA1 ILE 152 HG13 -0.03 -0.02 -0.46 -0.04 1.21 0.66 2dyiA1 ILE 152 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.56 2dyiA1 ILE 152 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 2dyiA1 HIS 153 H 0.10 0.79 0.34 -0.55 8.41 9.10 2dyiA1 HIS 153 HA 0.10 0.22 1.02 -0.75 4.63 5.21 2dyiA1 HIS 153 HB2 0.04 0.02 0.12 -0.04 3.26 3.41 2dyiA1 HIS 153 HB3 0.05 -0.03 -0.04 -0.04 3.20 3.13 2dyiA1 HIS 153 HD2 0.03 0.11 -0.18 -0.04 6.97 6.88 2dyiA1 HIS 153 HE1 -0.36 0.01 -0.14 -0.04 7.75 7.22 2dyiA1 VAL 154 H 0.10 0.66 0.41 -0.55 8.24 8.86 2dyiA1 VAL 154 HA 0.19 0.31 1.17 -0.75 4.13 5.04 2dyiA1 VAL 154 HB 0.23 -0.02 0.03 -0.04 2.12 2.32 2dyiA1 VAL 154 HG13 0.40 0.05 -0.02 -0.04 0.97 1.37 2dyiA1 VAL 154 HG23 0.19 -0.00 -0.27 -0.04 0.95 0.83 2dyiA1 ASP 155 H 0.23 0.57 0.31 -0.55 8.40 8.96 2dyiA1 ASP 155 HA 0.09 0.04 0.53 -0.75 4.63 4.54 2dyiA1 ASP 155 HB2 0.12 -0.05 0.10 -0.04 2.71 2.85 2dyiA1 ASP 155 HB3 0.06 0.02 -0.04 -0.04 2.70 2.70 2dyiA1 PRO 156 HA 0.09 0.11 0.43 -0.51 4.44 4.56 2dyiA1 PRO 156 HB2 0.03 0.01 0.13 -0.04 2.28 2.41 2dyiA1 PRO 156 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2dyiA1 PRO 156 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2dyiA1 PRO 156 HG3 0.02 0.03 0.08 -0.04 2.03 2.13 2dyiA1 PRO 156 HD2 0.04 0.08 0.15 -0.04 3.68 3.91 2dyiA1 PRO 156 HD3 0.04 0.08 0.21 -0.04 3.65 3.94 2dyiA1 ILE 157 H 0.02 0.50 0.11 -0.55 8.25 8.32 2dyiA1 ILE 157 HA -0.08 0.08 0.40 -0.75 4.18 3.83 2dyiA1 ILE 157 HB -0.18 -0.08 0.06 -0.04 1.89 1.65 2dyiA1 ILE 157 HG12 -0.33 0.13 0.05 -0.04 1.49 1.30 2dyiA1 ILE 157 HG13 -0.99 -0.01 0.01 -0.04 1.21 0.17 2dyiA1 ILE 157 HG23 -0.20 0.03 -0.16 -0.04 0.93 0.56 2dyiA1 ILE 157 HD13 -0.17 -0.03 -0.12 -0.04 0.88 0.52 2dyiA1 PRO 158 HA -0.01 0.00 0.48 -0.51 4.44 4.41 2dyiA1 PRO 158 HB2 -0.03 0.02 0.10 -0.04 2.28 2.33 2dyiA1 PRO 158 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2dyiA1 PRO 158 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2dyiA1 PRO 158 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 2dyiA1 PRO 158 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 2dyiA1 PRO 158 HD3 -0.03 0.21 0.28 -0.04 3.65 4.06 2dyiA1 GLY 159 H -0.00 0.11 0.16 -0.55 8.43 8.15 2dyiA1 GLY 159 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.74 2dyiA1 GLY 159 HA3 -0.03 0.16 0.51 -0.51 4.01 4.14 2dyiA1 LEU 160 H -0.03 0.32 -0.25 -0.55 8.37 7.86 2dyiA1 LEU 160 HA -0.17 0.19 0.60 -0.75 4.35 4.21 2dyiA1 LEU 160 HB2 -0.17 -0.01 -0.05 -0.04 1.64 1.36 2dyiA1 LEU 160 HB3 -0.05 -0.00 0.10 -0.04 1.64 1.65 2dyiA1 LEU 160 HG -0.93 0.01 -0.25 -0.04 1.64 0.43 2dyiA1 LEU 160 HD13 -0.26 0.02 0.06 -0.04 0.93 0.70 2dyiA1 LEU 160 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.73 2dyiA1 PHE 161 H 0.13 0.10 0.00 -0.55 8.34 8.03 2dyiA1 PHE 161 HA -0.02 0.31 0.79 -0.75 4.62 4.94 2dyiA1 PHE 161 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.09 2dyiA1 PHE 161 HB3 -0.02 0.03 0.13 -0.04 3.06 3.16 2dyiA1 PHE 161 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.18 2dyiA1 PHE 161 HE2 0.00 0.02 -0.19 -0.04 7.38 7.18 2dyiA1 PHE 161 HZ -0.00 -0.00 -0.22 -0.04 7.32 7.05 2dyiA1 ASP 162 H 0.03 0.13 -0.49 -0.55 8.40 7.51 2dyiA1 ASP 162 HA 0.05 0.15 0.23 -0.75 4.63 4.30 2dyiA1 ASP 162 HB2 0.00 0.10 -0.01 -0.04 2.71 2.76 2dyiA1 ASP 162 HB3 0.01 0.00 0.05 -0.04 2.70 2.72