============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 14 0.840 0.643 11.591 -3.010 -99.200 -91.000 PHE 16 1.000 7.601 5.658 2.462 -99.200 -91.000 HIS 35 0.900 -2.129 -8.529 6.507 -99.200 -91.000 TRP 42 1.040 4.873 5.823 11.333 -99.200 -91.000 TRP6 42 1.020 6.830 6.009 10.029 -99.200 -91.000 TRP 43 1.040 -2.371 3.219 7.794 -99.200 -91.000 TRP6 43 1.020 -4.134 3.273 6.228 -99.200 -91.000 PHE 44 1.000 2.759 -5.699 9.410 -99.200 -91.000 HIS 53 0.900 5.896 -1.482 10.689 -99.200 -91.000 PHE 54 1.000 1.447 0.198 4.051 -99.200 -91.000 TYR 58 0.840 4.390 9.031 0.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yunA11 GLY 1 HA2 0.00 -0.05 0.18 -0.51 4.01 3.63 2yunA11 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.64 2yunA11 SER 2 H 0.00 0.13 0.07 -0.55 8.46 8.11 2yunA11 SER 2 HA 0.00 0.01 0.28 -0.75 4.49 4.03 2yunA11 SER 2 HB2 0.00 0.13 -0.31 -0.04 3.95 3.73 2yunA11 SER 2 HB3 0.00 -0.03 0.21 -0.04 3.93 4.07 2yunA11 SER 3 H 0.01 0.11 -0.22 -0.55 8.46 7.81 2yunA11 SER 3 HA 0.01 0.14 0.82 -0.75 4.49 4.71 2yunA11 SER 3 HB2 0.01 0.11 -0.18 -0.04 3.95 3.85 2yunA11 SER 3 HB3 0.01 0.00 -0.09 -0.04 3.93 3.82 2yunA11 GLY 4 H 0.02 0.11 0.12 -0.55 8.43 8.13 2yunA11 GLY 4 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 2yunA11 GLY 4 HA3 0.04 0.15 0.64 -0.51 4.01 4.33 2yunA11 SER 5 H -0.01 -0.01 0.03 -0.55 8.46 7.92 2yunA11 SER 5 HA -0.01 0.13 0.51 -0.75 4.49 4.36 2yunA11 SER 5 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.96 2yunA11 SER 5 HB3 -0.02 -0.00 0.01 -0.04 3.93 3.87 2yunA11 SER 6 H -0.03 0.11 0.15 -0.55 8.46 8.14 2yunA11 SER 6 HA -0.04 -0.01 0.33 -0.75 4.49 4.02 2yunA11 SER 6 HB2 -0.04 -0.09 -0.15 -0.04 3.95 3.63 2yunA11 SER 6 HB3 -0.07 0.16 0.17 -0.04 3.93 4.15 2yunA11 GLY 7 H -0.03 0.11 -0.13 -0.55 8.43 7.84 2yunA11 GLY 7 HA2 -0.06 0.08 0.70 -0.51 4.01 4.23 2yunA11 GLY 7 HA3 -0.06 0.11 0.17 -0.51 4.01 3.72 2yunA11 ARG 8 H -0.02 0.22 0.16 -0.55 8.46 8.27 2yunA11 ARG 8 HA 0.01 0.11 0.63 -0.75 4.34 4.33 2yunA11 ARG 8 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.82 2yunA11 ARG 8 HB3 0.01 0.06 0.11 -0.04 1.80 1.93 2yunA11 ARG 8 HG2 -0.05 -0.03 -0.04 -0.04 1.67 1.51 2yunA11 ARG 8 HG3 -0.09 -0.02 -0.01 -0.04 1.67 1.52 2yunA11 ARG 8 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.19 2yunA11 ARG 8 HD3 0.00 0.06 0.08 -0.04 3.22 3.32 2yunA11 LEU 9 H 0.05 0.22 0.24 -0.55 8.37 8.34 2yunA11 LEU 9 HA 0.09 0.27 1.03 -0.75 4.35 4.99 2yunA11 LEU 9 HB2 0.04 0.03 -0.03 -0.04 1.64 1.64 2yunA11 LEU 9 HB3 0.05 -0.04 -0.00 -0.04 1.64 1.60 2yunA11 LEU 9 HG 0.03 -0.08 -0.09 -0.04 1.64 1.45 2yunA11 LEU 9 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 2yunA11 LEU 9 HD23 0.03 0.05 -0.35 -0.04 0.89 0.58 2yunA11 CYS 10 H 0.08 0.35 0.26 -0.55 8.50 8.64 2yunA11 CYS 10 HA 0.11 0.16 0.60 -0.75 4.58 4.69 2yunA11 CYS 10 HB2 0.15 -0.05 -0.37 -0.04 2.97 2.66 2yunA11 CYS 10 HB3 0.36 0.06 -0.32 -0.04 2.97 3.03 2yunA11 LYS 11 H 0.04 0.60 0.25 -0.55 8.42 8.76 2yunA11 LYS 11 HA -0.02 0.27 0.96 -0.75 4.32 4.78 2yunA11 LYS 11 HB2 -0.01 0.02 -0.10 -0.04 1.87 1.74 2yunA11 LYS 11 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 2yunA11 LYS 11 HG2 -0.05 -0.03 -0.35 -0.04 1.46 1.00 2yunA11 LYS 11 HG3 -0.04 -0.05 -0.20 -0.04 1.46 1.14 2yunA11 LYS 11 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.54 2yunA11 LYS 11 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.53 2yunA11 LYS 11 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.88 2yunA11 LYS 11 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 2yunA11 ALA 12 H -0.04 0.66 0.26 -0.55 8.40 8.73 2yunA11 ALA 12 HA -0.00 0.10 0.47 -0.75 4.34 4.16 2yunA11 ALA 12 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 2yunA11 LEU 13 H -0.01 0.69 0.55 -0.55 8.37 9.06 2yunA11 LEU 13 HA -0.22 -0.01 0.47 -0.75 4.35 3.83 2yunA11 LEU 13 HB2 -0.33 0.09 0.16 -0.04 1.64 1.52 2yunA11 LEU 13 HB3 -0.63 -0.07 0.08 -0.04 1.64 0.99 2yunA11 LEU 13 HG -0.05 0.11 0.17 -0.04 1.64 1.83 2yunA11 LEU 13 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2yunA11 LEU 13 HD23 -0.10 -0.03 -0.01 -0.04 0.89 0.71 2yunA11 TYR 14 H 0.15 0.32 0.01 -0.55 8.29 8.22 2yunA11 TYR 14 HA -0.02 0.15 0.91 -0.75 4.56 4.85 2yunA11 TYR 14 HB2 -0.38 -0.03 -0.05 -0.04 3.06 2.55 2yunA11 TYR 14 HB3 -0.13 0.02 0.00 -0.04 2.98 2.83 2yunA11 TYR 14 HD2 -0.19 0.02 0.07 -0.04 7.15 7.01 2yunA11 TYR 14 HE2 -0.13 0.06 0.01 -0.04 6.85 6.74 2yunA11 SER 15 H 0.13 0.14 0.07 -0.55 8.46 8.25 2yunA11 SER 15 HA 0.14 -0.02 0.09 -0.75 4.49 3.95 2yunA11 SER 15 HB2 0.07 0.16 0.08 -0.04 3.95 4.21 2yunA11 SER 15 HB3 0.06 -0.23 0.20 -0.04 3.93 3.91 2yunA11 PHE 16 H 0.25 0.13 0.15 -0.55 8.34 8.31 2yunA11 PHE 16 HA 0.08 0.16 0.88 -0.75 4.62 4.98 2yunA11 PHE 16 HB2 -0.20 0.06 0.00 -0.04 3.15 2.98 2yunA11 PHE 16 HB3 -0.06 -0.05 0.12 -0.04 3.06 3.02 2yunA11 PHE 16 HD2 -0.59 0.13 -0.06 -0.04 7.28 6.71 2yunA11 PHE 16 HE2 -0.15 -0.05 -0.02 -0.04 7.38 7.12 2yunA11 PHE 16 HZ -0.04 -0.06 0.04 -0.04 7.32 7.22 2yunA11 GLN 17 H -1.08 0.19 0.15 -0.55 8.47 7.17 2yunA11 GLN 17 HA -0.18 0.15 0.94 -0.75 4.36 4.52 2yunA11 GLN 17 HB2 -0.18 0.04 -0.06 -0.04 2.15 1.90 2yunA11 GLN 17 HB3 -0.31 -0.02 0.05 -0.04 2.02 1.70 2yunA11 GLN 17 HG2 -0.10 -0.00 -0.12 -0.04 2.40 2.14 2yunA11 GLN 17 HG3 -0.11 0.05 -0.19 -0.04 2.39 2.10 2yunA11 GLN 17 HE21 -0.04 0.02 -0.06 -0.04 6.97 6.85 2yunA11 GLN 17 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 2yunA11 ALA 18 H -0.06 0.16 -0.03 -0.55 8.40 7.92 2yunA11 ALA 18 HA 0.09 0.06 0.50 -0.75 4.34 4.24 2yunA11 ALA 18 HB3 0.13 -0.00 -0.46 -0.04 1.41 1.04 2yunA11 ARG 19 H 0.03 0.19 0.15 -0.55 8.46 8.29 2yunA11 ARG 19 HA -0.01 0.06 0.30 -0.75 4.34 3.93 2yunA11 ARG 19 HB2 0.04 0.03 0.14 -0.04 1.90 2.07 2yunA11 ARG 19 HB3 0.06 -0.06 0.06 -0.04 1.80 1.81 2yunA11 ARG 19 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.57 2yunA11 ARG 19 HG3 0.01 0.02 0.06 -0.04 1.67 1.71 2yunA11 ARG 19 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 2yunA11 ARG 19 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 2yunA11 GLN 20 H 0.08 0.05 -0.22 -0.55 8.47 7.84 2yunA11 GLN 20 HA 0.04 0.24 0.59 -0.75 4.36 4.47 2yunA11 GLN 20 HB2 0.04 -0.08 -0.04 -0.04 2.15 2.03 2yunA11 GLN 20 HB3 0.03 -0.07 0.15 -0.04 2.02 2.10 2yunA11 GLN 20 HG2 0.02 0.20 0.03 -0.04 2.40 2.61 2yunA11 GLN 20 HG3 0.03 -0.11 -0.56 -0.04 2.39 1.71 2yunA11 GLN 20 HE21 0.01 0.02 -0.06 -0.04 6.97 6.91 2yunA11 GLN 20 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2yunA11 ASP 21 H 0.05 0.16 0.13 -0.55 8.40 8.19 2yunA11 ASP 21 HA 0.07 0.14 0.38 -0.75 4.63 4.46 2yunA11 ASP 21 HB2 0.05 -0.07 0.10 -0.04 2.71 2.75 2yunA11 ASP 21 HB3 0.06 0.08 0.07 -0.04 2.70 2.86 2yunA11 ASP 22 H 0.07 -0.04 -0.33 -0.55 8.40 7.56 2yunA11 ASP 22 HA 0.16 0.03 0.35 -0.75 4.63 4.41 2yunA11 ASP 22 HB2 0.07 -0.08 0.01 -0.04 2.71 2.67 2yunA11 ASP 22 HB3 0.05 0.01 -0.00 -0.04 2.70 2.72 2yunA11 GLU 23 H 0.15 0.22 -0.28 -0.55 8.60 8.15 2yunA11 GLU 23 HA 0.34 0.16 0.91 -0.75 4.29 4.95 2yunA11 GLU 23 HB2 0.22 -0.20 0.10 -0.04 2.09 2.17 2yunA11 GLU 23 HB3 0.42 0.04 0.13 -0.04 1.99 2.55 2yunA11 GLU 23 HG2 0.25 -0.08 -0.09 -0.04 2.34 2.38 2yunA11 GLU 23 HG3 0.36 -0.09 0.05 -0.04 2.34 2.62 2yunA11 LEU 24 H 0.37 0.55 0.12 -0.55 8.37 8.87 2yunA11 LEU 24 HA 0.16 0.20 0.82 -0.75 4.35 4.78 2yunA11 LEU 24 HB2 0.31 -0.12 -0.56 -0.04 1.64 1.23 2yunA11 LEU 24 HB3 0.36 -0.05 -0.32 -0.04 1.64 1.59 2yunA11 LEU 24 HG 0.09 0.06 -0.22 -0.04 1.64 1.53 2yunA11 LEU 24 HD13 0.12 -0.16 -0.02 -0.04 0.93 0.83 2yunA11 LEU 24 HD23 -0.00 -0.06 -0.14 -0.04 0.89 0.64 2yunA11 ASN 25 H 0.10 0.17 0.05 -0.55 8.53 8.31 2yunA11 ASN 25 HA 0.15 0.03 0.43 -0.75 4.76 4.61 2yunA11 ASN 25 HB2 0.03 -0.09 0.12 -0.04 2.88 2.89 2yunA11 ASN 25 HB3 0.04 -0.00 0.09 -0.04 2.79 2.88 2yunA11 ASN 25 HD21 -0.03 -0.21 0.12 -0.04 7.03 6.87 2yunA11 ASN 25 HD22 -0.02 0.03 0.02 -0.04 7.74 7.74 2yunA11 LEU 26 H 0.16 0.58 0.29 -0.55 8.37 8.86 2yunA11 LEU 26 HA 0.00 0.19 0.88 -0.75 4.35 4.67 2yunA11 LEU 26 HB2 0.18 -0.12 0.10 -0.04 1.64 1.76 2yunA11 LEU 26 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2yunA11 LEU 26 HG 0.10 0.11 -0.28 -0.04 1.64 1.52 2yunA11 LEU 26 HD13 -0.18 -0.01 -0.13 -0.04 0.93 0.56 2yunA11 LEU 26 HD23 -0.32 0.07 -0.31 -0.04 0.89 0.29 2yunA11 GLU 27 H 0.00 0.22 0.11 -0.55 8.60 8.39 2yunA11 GLU 27 HA 0.04 0.09 0.88 -0.75 4.29 4.55 2yunA11 GLU 27 HB2 0.01 0.04 -0.13 -0.04 2.09 1.98 2yunA11 GLU 27 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.87 2yunA11 GLU 27 HG2 -0.00 0.16 -0.41 -0.04 2.34 2.04 2yunA11 GLU 27 HG3 0.01 -0.11 -0.00 -0.04 2.34 2.19 2yunA11 LYS 28 H 0.02 0.08 0.05 -0.55 8.42 8.01 2yunA11 LYS 28 HA -0.03 0.23 0.20 -0.75 4.32 3.96 2yunA11 LYS 28 HB2 -0.01 -0.11 0.14 -0.04 1.87 1.85 2yunA11 LYS 28 HB3 -0.02 -0.02 0.16 -0.04 1.79 1.87 2yunA11 LYS 28 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.24 2yunA11 LYS 28 HG3 -0.10 0.19 0.06 -0.04 1.46 1.58 2yunA11 LYS 28 HD2 -0.04 -0.07 0.06 -0.04 1.69 1.61 2yunA11 LYS 28 HD3 -0.08 -0.02 0.05 -0.04 1.68 1.59 2yunA11 LYS 28 HE2 -0.19 0.32 0.21 -0.04 2.99 3.29 2yunA11 LYS 28 HE3 -0.05 -0.21 0.17 -0.04 2.99 2.86 2yunA11 GLY 29 H -0.04 0.62 0.34 -0.55 8.43 8.80 2yunA11 GLY 29 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 2yunA11 GLY 29 HA3 -0.03 0.12 0.72 -0.51 4.01 4.30 2yunA11 ASP 30 H -0.03 0.15 0.25 -0.55 8.40 8.22 2yunA11 ASP 30 HA -0.03 0.20 0.98 -0.75 4.63 5.03 2yunA11 ASP 30 HB2 -0.03 0.03 0.22 -0.04 2.71 2.88 2yunA11 ASP 30 HB3 -0.05 0.02 -0.06 -0.04 2.70 2.57 2yunA11 ILE 31 H -0.03 0.21 0.15 -0.55 8.25 8.03 2yunA11 ILE 31 HA -0.02 0.33 0.94 -0.75 4.18 4.67 2yunA11 ILE 31 HB -0.01 0.02 0.15 -0.04 1.89 2.00 2yunA11 ILE 31 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 2yunA11 ILE 31 HG13 -0.00 -0.04 -0.05 -0.04 1.21 1.07 2yunA11 ILE 31 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2yunA11 ILE 31 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.63 2yunA11 VAL 32 H -0.04 0.41 0.25 -0.55 8.24 8.31 2yunA11 VAL 32 HA -0.08 0.28 0.85 -0.75 4.13 4.43 2yunA11 VAL 32 HB -0.23 -0.03 -0.18 -0.04 2.12 1.64 2yunA11 VAL 32 HG13 -0.39 -0.00 -0.49 -0.04 0.97 0.05 2yunA11 VAL 32 HG23 -0.37 0.02 -0.27 -0.04 0.95 0.30 2yunA11 ILE 33 H -0.01 0.42 0.06 -0.55 8.25 8.17 2yunA11 ILE 33 HA 0.08 0.17 0.64 -0.75 4.18 4.33 2yunA11 ILE 33 HB 0.03 -0.18 0.23 -0.04 1.89 1.93 2yunA11 ILE 33 HG12 0.05 0.06 -0.03 -0.04 1.49 1.53 2yunA11 ILE 33 HG13 0.02 0.04 0.03 -0.04 1.21 1.25 2yunA11 ILE 33 HG23 0.23 0.05 -0.16 -0.04 0.93 1.00 2yunA11 ILE 33 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 2yunA11 ILE 34 H 0.14 0.58 0.29 -0.55 8.25 8.71 2yunA11 ILE 34 HA 0.25 0.02 0.41 -0.75 4.18 4.10 2yunA11 ILE 34 HB 0.04 -0.05 0.04 -0.04 1.89 1.88 2yunA11 ILE 34 HG12 0.53 -0.05 -0.24 -0.04 1.49 1.70 2yunA11 ILE 34 HG13 0.27 0.09 -0.22 -0.04 1.21 1.31 2yunA11 ILE 34 HG23 -0.20 -0.02 -0.21 -0.04 0.93 0.45 2yunA11 ILE 34 HD13 0.21 -0.07 -0.54 -0.04 0.88 0.44 2yunA11 HIS 35 H 0.18 0.66 0.52 -0.55 8.41 9.23 2yunA11 HIS 35 HA 0.01 0.20 0.89 -0.75 4.63 4.99 2yunA11 HIS 35 HB2 -0.01 0.04 0.08 -0.04 3.26 3.33 2yunA11 HIS 35 HB3 0.15 -0.05 -0.02 -0.04 3.20 3.24 2yunA11 HIS 35 HD2 0.09 -0.04 -0.04 -0.04 6.97 6.94 2yunA11 HIS 35 HE1 -0.02 -0.04 -0.07 -0.04 7.75 7.58 2yunA11 GLU 36 H 0.19 0.40 0.35 -0.55 8.60 9.00 2yunA11 GLU 36 HA -0.02 0.15 0.58 -0.75 4.29 4.24 2yunA11 GLU 36 HB2 0.16 -0.05 -0.00 -0.04 2.09 2.16 2yunA11 GLU 36 HB3 0.03 -0.08 0.10 -0.04 1.99 2.00 2yunA11 GLU 36 HG2 0.03 0.21 0.14 -0.04 2.34 2.69 2yunA11 GLU 36 HG3 0.17 -0.07 -0.57 -0.04 2.34 1.82 2yunA11 LYS 37 H -0.09 0.22 0.05 -0.55 8.42 8.04 2yunA11 LYS 37 HA -0.03 0.15 0.93 -0.75 4.32 4.62 2yunA11 LYS 37 HB2 -0.25 0.05 0.13 -0.04 1.87 1.75 2yunA11 LYS 37 HB3 -0.45 0.12 0.03 -0.04 1.79 1.45 2yunA11 LYS 37 HG2 -0.98 -0.00 -0.29 -0.04 1.46 0.15 2yunA11 LYS 37 HG3 -0.46 -0.08 -0.22 -0.04 1.46 0.66 2yunA11 LYS 37 HD2 -0.61 0.02 -0.04 -0.04 1.69 1.02 2yunA11 LYS 37 HD3 -2.26 0.04 -0.05 -0.04 1.68 -0.63 2yunA11 LYS 37 HE2 -1.14 0.01 -0.06 -0.04 2.99 1.75 2yunA11 LYS 37 HE3 -1.32 -0.02 -0.14 -0.04 2.99 1.47 2yunA11 LYS 38 H 0.03 0.08 -0.12 -0.55 8.42 7.85 2yunA11 LYS 38 HA 0.00 0.03 0.35 -0.75 4.32 3.95 2yunA11 LYS 38 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 2yunA11 LYS 38 HB3 -0.00 0.01 -0.04 -0.04 1.79 1.72 2yunA11 LYS 38 HG2 -0.03 0.01 0.01 -0.04 1.46 1.42 2yunA11 LYS 38 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 2yunA11 LYS 38 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.59 2yunA11 LYS 38 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2yunA11 LYS 38 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2yunA11 LYS 38 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 2yunA11 GLU 39 H 0.12 0.04 -0.36 -0.55 8.60 7.85 2yunA11 GLU 39 HA 0.10 0.09 0.53 -0.75 4.29 4.25 2yunA11 GLU 39 HB2 0.27 0.24 0.03 -0.04 2.09 2.60 2yunA11 GLU 39 HB3 0.43 -0.27 0.08 -0.04 1.99 2.18 2yunA11 GLU 39 HG2 -0.17 -0.03 0.02 -0.04 2.34 2.12 2yunA11 GLU 39 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2yunA11 GLU 40 H 0.22 0.02 0.12 -0.55 8.60 8.42 2yunA11 GLU 40 HA 0.15 0.20 0.45 -0.75 4.29 4.33 2yunA11 GLU 40 HB2 0.15 -0.21 0.21 -0.04 2.09 2.20 2yunA11 GLU 40 HB3 0.10 0.06 0.06 -0.04 1.99 2.17 2yunA11 GLU 40 HG2 0.12 -0.05 0.14 -0.04 2.34 2.52 2yunA11 GLU 40 HG3 0.10 -0.00 0.08 -0.04 2.34 2.48 2yunA11 GLY 41 H 0.14 -0.02 0.09 -0.55 8.43 8.09 2yunA11 GLY 41 HA2 0.04 0.27 0.80 -0.51 4.01 4.61 2yunA11 GLY 41 HA3 -0.22 -0.07 0.34 -0.51 4.01 3.55 2yunA11 TRP 42 H 0.12 -0.08 -0.02 -0.55 7.97 7.44 2yunA11 TRP 42 HA -0.06 0.14 0.30 -0.75 4.62 4.24 2yunA11 TRP 42 HB2 0.02 -0.06 0.09 -0.04 3.23 3.24 2yunA11 TRP 42 HB3 0.01 0.07 -0.05 -0.04 3.23 3.23 2yunA11 TRP 42 HD1 0.00 -0.15 0.09 -0.04 7.22 7.13 2yunA11 TRP 42 HE1 -0.01 0.03 0.03 -0.04 10.20 10.20 2yunA11 TRP 42 HE3 -0.01 0.06 -0.19 -0.04 7.59 7.40 2yunA11 TRP 42 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 2yunA11 TRP 42 HZ3 0.06 0.02 -0.06 -0.04 7.13 7.12 2yunA11 TRP 42 HH2 0.03 0.02 -0.02 -0.04 7.19 7.18 2yunA11 TRP 43 H -0.07 0.70 0.47 -0.55 7.97 8.52 2yunA11 TRP 43 HA -0.07 0.11 0.79 -0.75 4.62 4.70 2yunA11 TRP 43 HB2 -0.63 0.00 0.02 -0.04 3.23 2.58 2yunA11 TRP 43 HB3 -0.23 -0.01 -0.05 -0.04 3.23 2.89 2yunA11 TRP 43 HD1 -0.02 -0.13 -0.85 -0.04 7.22 6.18 2yunA11 TRP 43 HE1 0.01 0.14 0.05 -0.04 10.20 10.36 2yunA11 TRP 43 HE3 0.28 -0.03 -0.18 -0.04 7.59 7.62 2yunA11 TRP 43 HZ2 0.03 -0.01 0.01 -0.04 7.44 7.43 2yunA11 TRP 43 HZ3 0.10 -0.02 -0.20 -0.04 7.13 6.98 2yunA11 TRP 43 HH2 0.05 -0.06 -0.01 -0.04 7.19 7.13 2yunA11 PHE 44 H 0.10 0.64 0.42 -0.55 8.34 8.95 2yunA11 PHE 44 HA -0.25 0.34 1.08 -0.75 4.62 5.03 2yunA11 PHE 44 HB2 -0.05 -0.05 -0.00 -0.04 3.15 3.01 2yunA11 PHE 44 HB3 -0.02 -0.05 0.26 -0.04 3.06 3.20 2yunA11 PHE 44 HD2 -0.32 0.00 -0.11 -0.04 7.28 6.81 2yunA11 PHE 44 HE2 -0.10 0.02 -0.09 -0.04 7.38 7.16 2yunA11 PHE 44 HZ -0.06 0.00 -0.07 -0.04 7.32 7.14 2yunA11 GLY 45 H -0.35 0.56 0.37 -0.55 8.43 8.46 2yunA11 GLY 45 HA2 -0.50 0.07 0.50 -0.51 4.01 3.57 2yunA11 GLY 45 HA3 0.14 0.14 0.28 -0.51 4.01 4.05 2yunA11 SER 46 H -0.19 0.37 0.17 -0.55 8.46 8.26 2yunA11 SER 46 HA -0.12 0.43 0.94 -0.75 4.49 4.99 2yunA11 SER 46 HB2 -0.27 0.00 -0.17 -0.04 3.95 3.47 2yunA11 SER 46 HB3 -0.11 0.03 -0.02 -0.04 3.93 3.78 2yunA11 LEU 47 H -0.07 0.43 0.12 -0.55 8.37 8.30 2yunA11 LEU 47 HA -0.10 0.09 0.47 -0.75 4.35 4.05 2yunA11 LEU 47 HB2 -0.13 0.03 0.01 -0.04 1.64 1.50 2yunA11 LEU 47 HB3 -0.05 -0.03 0.20 -0.04 1.64 1.71 2yunA11 LEU 47 HG -0.04 -0.03 -0.10 -0.04 1.64 1.43 2yunA11 LEU 47 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.62 2yunA11 LEU 47 HD23 -0.04 0.00 0.02 -0.04 0.89 0.83 2yunA11 ASN 48 H -0.03 0.10 0.03 -0.55 8.53 8.07 2yunA11 ASN 48 HA -0.02 0.31 0.88 -0.75 4.76 5.17 2yunA11 ASN 48 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.88 2yunA11 ASN 48 HB3 -0.01 0.02 0.23 -0.04 2.79 2.98 2yunA11 ASN 48 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 2yunA11 ASN 48 HD22 -0.01 -0.01 0.08 -0.04 7.74 7.76 2yunA11 GLY 49 H -0.03 0.24 -0.33 -0.55 8.43 7.76 2yunA11 GLY 49 HA2 -0.02 0.04 0.25 -0.51 4.01 3.78 2yunA11 GLY 49 HA3 -0.01 0.21 0.70 -0.51 4.01 4.40 2yunA11 LYS 50 H -0.03 -0.07 -0.33 -0.55 8.42 7.43 2yunA11 LYS 50 HA -0.01 0.21 0.96 -0.75 4.32 4.73 2yunA11 LYS 50 HB2 -0.00 -0.12 0.06 -0.04 1.87 1.76 2yunA11 LYS 50 HB3 0.01 0.12 -0.02 -0.04 1.79 1.86 2yunA11 LYS 50 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 2yunA11 LYS 50 HG3 0.00 0.03 -0.17 -0.04 1.46 1.27 2yunA11 LYS 50 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2yunA11 LYS 50 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 2yunA11 LYS 50 HE2 0.03 0.09 0.01 -0.04 2.99 3.08 2yunA11 LYS 50 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2yunA11 LYS 51 H -0.03 0.17 0.13 -0.55 8.42 8.14 2yunA11 LYS 51 HA -0.18 0.28 0.76 -0.75 4.32 4.43 2yunA11 LYS 51 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 2yunA11 LYS 51 HB3 -0.15 0.03 -0.06 -0.04 1.79 1.56 2yunA11 LYS 51 HG2 -0.56 -0.01 -0.30 -0.04 1.46 0.54 2yunA11 LYS 51 HG3 -0.21 -0.06 -0.19 -0.04 1.46 0.96 2yunA11 LYS 51 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 2yunA11 LYS 51 HD3 -0.26 -0.00 -0.09 -0.04 1.68 1.29 2yunA11 LYS 51 HE2 -0.09 -0.00 -0.08 -0.04 2.99 2.78 2yunA11 LYS 51 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2yunA11 GLY 52 H -0.23 0.40 0.34 -0.55 8.43 8.40 2yunA11 GLY 52 HA2 0.13 0.06 0.30 -0.51 4.01 3.99 2yunA11 GLY 52 HA3 0.14 0.21 0.19 -0.51 4.01 4.03 2yunA11 HIS 53 H 0.28 0.58 0.31 -0.55 8.41 9.04 2yunA11 HIS 53 HA 0.08 0.40 0.99 -0.75 4.63 5.35 2yunA11 HIS 53 HB2 0.20 -0.01 0.14 -0.04 3.26 3.56 2yunA11 HIS 53 HB3 0.28 -0.08 -0.05 -0.04 3.20 3.31 2yunA11 HIS 53 HD2 0.12 0.04 -0.24 -0.04 6.97 6.84 2yunA11 HIS 53 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.58 2yunA11 PHE 54 H -0.47 0.72 0.33 -0.55 8.34 8.37 2yunA11 PHE 54 HA -0.18 0.14 0.89 -0.75 4.62 4.72 2yunA11 PHE 54 HB2 -0.24 0.04 -0.04 -0.04 3.15 2.86 2yunA11 PHE 54 HB3 -0.00 0.09 -0.16 -0.04 3.06 2.95 2yunA11 PHE 54 HD2 -0.05 0.06 -0.37 -0.04 7.28 6.88 2yunA11 PHE 54 HE2 0.14 -0.02 -0.26 -0.04 7.38 7.20 2yunA11 PHE 54 HZ 0.19 0.01 -0.51 -0.04 7.32 6.97 2yunA11 PRO 55 HA -0.67 -0.01 0.35 -0.51 4.44 3.61 2yunA11 PRO 55 HB2 -0.41 -0.07 -0.06 -0.04 2.28 1.70 2yunA11 PRO 55 HB3 -0.87 0.05 0.06 -0.04 2.02 1.22 2yunA11 PRO 55 HG2 -1.26 0.02 0.07 -0.04 2.03 0.81 2yunA11 PRO 55 HG3 -2.57 0.07 0.05 -0.04 2.03 -0.46 2yunA11 PRO 55 HD2 -1.08 0.17 0.19 -0.04 3.68 2.93 2yunA11 PRO 55 HD3 -1.76 0.15 0.16 -0.04 3.65 2.16 2yunA11 ALA 56 H -0.55 0.10 0.16 -0.55 8.40 7.56 2yunA11 ALA 56 HA -1.05 0.15 0.56 -0.75 4.34 3.24 2yunA11 ALA 56 HB3 -1.13 0.06 0.20 -0.04 1.41 0.50 2yunA11 ALA 57 H -0.28 0.02 0.02 -0.55 8.40 7.61 2yunA11 ALA 57 HA -0.14 0.11 0.30 -0.75 4.34 3.85 2yunA11 ALA 57 HB3 -0.14 -0.00 0.03 -0.04 1.41 1.25 2yunA11 TYR 58 H 0.02 -0.02 -1.19 -0.55 8.29 6.54 2yunA11 TYR 58 HA 0.12 0.08 0.63 -0.75 4.56 4.64 2yunA11 TYR 58 HB2 -0.20 0.21 0.01 -0.04 3.06 3.05 2yunA11 TYR 58 HB3 0.01 0.03 -0.04 -0.04 2.98 2.95 2yunA11 TYR 58 HD2 -0.03 0.06 -0.25 -0.04 7.15 6.88 2yunA11 TYR 58 HE2 0.05 0.04 -0.14 -0.04 6.85 6.76 2yunA11 VAL 59 H -0.11 0.26 0.04 -0.55 8.24 7.88 2yunA11 VAL 59 HA -0.02 0.16 0.91 -0.75 4.13 4.43 2yunA11 VAL 59 HB -0.01 -0.06 -0.30 -0.04 2.12 1.71 2yunA11 VAL 59 HG13 -0.14 -0.02 -0.22 -0.04 0.97 0.55 2yunA11 VAL 59 HG23 -0.14 0.01 -0.06 -0.04 0.95 0.72 2yunA11 GLU 60 H -0.01 0.58 0.30 -0.55 8.60 8.92 2yunA11 GLU 60 HA -0.00 0.17 0.94 -0.75 4.29 4.64 2yunA11 GLU 60 HB2 -0.00 0.02 0.01 -0.04 2.09 2.07 2yunA11 GLU 60 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 2yunA11 GLU 60 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 2yunA11 GLU 60 HG3 0.05 0.23 -0.19 -0.04 2.34 2.39 2yunA11 GLU 61 H 0.17 0.13 0.15 -0.55 8.60 8.51 2yunA11 GLU 61 HA 0.25 0.17 0.57 -0.75 4.29 4.53 2yunA11 GLU 61 HB2 0.38 -0.03 0.15 -0.04 2.09 2.55 2yunA11 GLU 61 HB3 0.16 -0.03 0.05 -0.04 1.99 2.12 2yunA11 GLU 61 HG2 0.12 0.15 0.08 -0.04 2.34 2.65 2yunA11 GLU 61 HG3 0.21 -0.02 0.04 -0.04 2.34 2.53 2yunA11 LEU 62 H 0.11 0.59 0.26 -0.55 8.37 8.79 2yunA11 LEU 62 HA 0.05 0.21 0.92 -0.75 4.35 4.77 2yunA11 LEU 62 HB2 0.05 -0.07 -0.21 -0.04 1.64 1.37 2yunA11 LEU 62 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 2yunA11 LEU 62 HG 0.05 0.09 -0.15 -0.04 1.64 1.58 2yunA11 LEU 62 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 2yunA11 LEU 62 HD23 0.02 0.04 -0.08 -0.04 0.89 0.83 2yunA11 PRO 63 HA 0.02 0.08 0.45 -0.51 4.44 4.49 2yunA11 PRO 63 HB2 0.01 0.03 -0.02 -0.04 2.28 2.27 2yunA11 PRO 63 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2yunA11 PRO 63 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 2yunA11 PRO 63 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2yunA11 PRO 63 HD2 0.02 0.12 0.22 -0.04 3.68 4.01 2yunA11 PRO 63 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 2yunA11 SER 64 H 0.02 0.23 0.02 -0.55 8.46 8.18 2yunA11 SER 64 HA 0.02 0.13 0.46 -0.75 4.49 4.34 2yunA11 SER 64 HB2 0.01 -0.05 -0.14 -0.04 3.95 3.72 2yunA11 SER 64 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2yunA11 ASN 65 H 0.01 0.16 0.10 -0.55 8.53 8.25 2yunA11 ASN 65 HA 0.01 0.11 0.59 -0.75 4.76 4.71 2yunA11 ASN 65 HB2 0.01 -0.00 0.06 -0.04 2.88 2.91 2yunA11 ASN 65 HB3 0.01 0.01 -0.07 -0.04 2.79 2.69 2yunA11 ASN 65 HD21 0.01 0.01 -0.12 -0.04 7.03 6.89 2yunA11 ASN 65 HD22 0.02 0.02 -0.13 -0.04 7.74 7.61 2yunA11 ALA 66 H 0.00 0.20 0.02 -0.55 8.40 8.07 2yunA11 ALA 66 HA 0.00 0.15 0.88 -0.75 4.34 4.62 2yunA11 ALA 66 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2yunA11 GLY 67 H 0.00 0.19 -0.04 -0.55 8.43 8.04 2yunA11 GLY 67 HA2 0.00 0.00 0.33 -0.51 4.01 3.84 2yunA11 GLY 67 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2yunA11 ASN 68 H 0.00 0.14 -0.02 -0.55 8.53 8.10 2yunA11 ASN 68 HA -0.00 0.20 0.93 -0.75 4.76 5.13 2yunA11 ASN 68 HB2 -0.00 -0.07 -0.24 -0.04 2.88 2.53 2yunA11 ASN 68 HB3 -0.00 0.01 -0.08 -0.04 2.79 2.68 2yunA11 ASN 68 HD21 -0.00 0.15 -0.30 -0.04 7.03 6.83 2yunA11 ASN 68 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.71 2yunA11 THR 69 H -0.00 0.15 0.11 -0.55 8.28 7.99 2yunA11 THR 69 HA -0.00 0.00 0.39 -0.75 4.39 4.03 2yunA11 THR 69 HB -0.00 0.01 0.01 -0.04 4.32 4.30 2yunA11 THR 69 HG23 -0.00 0.00 0.06 -0.04 1.22 1.24 2yunA11 ALA 70 H -0.00 0.17 0.20 -0.55 8.40 8.22 2yunA11 ALA 70 HA -0.00 0.09 0.72 -0.75 4.34 4.39 2yunA11 ALA 70 HB3 0.00 0.03 -0.02 -0.04 1.41 1.37 2yunA11 THR 71 H -0.00 0.25 0.14 -0.55 8.28 8.12 2yunA11 THR 71 HA 0.00 0.20 0.81 -0.75 4.39 4.65 2yunA11 THR 71 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 2yunA11 THR 71 HG23 0.00 -0.03 0.02 -0.04 1.22 1.17 2yunA11 LYS 72 H 0.00 0.26 0.15 -0.55 8.42 8.28 2yunA11 LYS 72 HA 0.00 0.13 0.59 -0.75 4.32 4.30 2yunA11 LYS 72 HB2 0.01 -0.08 0.10 -0.04 1.87 1.86 2yunA11 LYS 72 HB3 0.00 0.08 -0.16 -0.04 1.79 1.68 2yunA11 LYS 72 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 2yunA11 LYS 72 HG3 0.01 -0.05 -0.17 -0.04 1.46 1.21 2yunA11 LYS 72 HD2 0.01 -0.09 -0.96 -0.04 1.69 0.60 2yunA11 LYS 72 HD3 0.01 0.02 -0.19 -0.04 1.68 1.48 2yunA11 LYS 72 HE2 0.01 0.03 -0.16 -0.04 2.99 2.83 2yunA11 LYS 72 HE3 0.01 0.01 -0.16 -0.04 2.99 2.80 2yunA11 ALA 73 H 0.00 0.13 0.11 -0.55 8.40 8.09 2yunA11 ALA 73 HA 0.00 -0.00 0.49 -0.75 4.34 4.07 2yunA11 ALA 73 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 2yunA11 SER 74 H 0.00 0.08 0.30 -0.55 8.46 8.30 2yunA11 SER 74 HA 0.00 0.10 0.40 -0.75 4.49 4.25 2yunA11 SER 74 HB2 0.00 0.06 0.16 -0.04 3.95 4.13 2yunA11 SER 74 HB3 0.00 -0.02 0.06 -0.04 3.93 3.94 2yunA11 GLY 75 H 0.00 0.07 0.01 -0.55 8.43 7.97 2yunA11 GLY 75 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 2yunA11 GLY 75 HA3 0.00 0.09 0.46 -0.51 4.01 4.05 2yunA11 PRO 76 HA 0.00 0.08 0.42 -0.51 4.44 4.43 2yunA11 PRO 76 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 2yunA11 PRO 76 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2yunA11 PRO 76 HG2 0.00 0.09 -0.06 -0.04 2.03 2.02 2yunA11 PRO 76 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2yunA11 PRO 76 HD2 0.00 0.13 0.11 -0.04 3.68 3.88 2yunA11 PRO 76 HD3 0.00 0.05 0.12 -0.04 3.65 3.78 2yunA11 SER 77 H 0.00 0.07 0.12 -0.55 8.46 8.10 2yunA11 SER 77 HA 0.00 0.00 0.37 -0.75 4.49 4.11 2yunA11 SER 77 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 2yunA11 SER 77 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2yunA11 SER 78 H 0.00 0.06 0.19 -0.55 8.46 8.16 2yunA11 SER 78 HA 0.00 0.07 0.60 -0.75 4.49 4.41 2yunA11 SER 78 HB2 0.00 0.08 0.12 -0.04 3.95 4.11 2yunA11 SER 78 HB3 0.00 -0.03 0.04 -0.04 3.93 3.91 2yunA11 GLY 79 H 0.00 0.13 0.08 -0.55 8.43 8.10 2yunA11 GLY 79 HA2 0.00 0.08 0.21 -0.51 4.01 3.79 2yunA11 GLY 79 HA3 0.00 0.11 0.19 -0.51 4.01 3.80