============================================================================= 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 0.773 11.543 -2.754 -99.200 -91.000 PHE 16 1.000 7.960 5.602 2.467 -99.200 -91.000 HIS 35 0.900 -1.519 -8.366 6.515 -99.200 -91.000 TRP 42 1.040 4.661 5.934 11.343 -99.200 -91.000 TRP6 42 1.020 6.673 5.749 10.125 -99.200 -91.000 TRP 43 1.040 -2.499 3.214 7.697 -99.200 -91.000 TRP6 43 1.020 -4.162 3.242 6.024 -99.200 -91.000 PHE 44 1.000 3.149 -5.385 9.379 -99.200 -91.000 HIS 53 0.900 6.231 -1.369 10.817 -99.200 -91.000 PHE 54 1.000 1.452 0.400 4.059 -99.200 -91.000 TYR 58 0.840 4.574 8.953 1.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yunA9 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.66 2yunA9 GLY 1 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.63 2yunA9 SER 2 H -0.00 0.19 0.09 -0.55 8.46 8.19 2yunA9 SER 2 HA -0.00 0.15 0.85 -0.75 4.49 4.73 2yunA9 SER 2 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 2yunA9 SER 2 HB3 -0.00 0.05 -0.08 -0.04 3.93 3.85 2yunA9 SER 3 H -0.00 0.22 0.10 -0.55 8.46 8.23 2yunA9 SER 3 HA 0.00 0.13 0.98 -0.75 4.49 4.86 2yunA9 SER 3 HB2 0.00 0.03 -0.10 -0.04 3.95 3.84 2yunA9 SER 3 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 2yunA9 GLY 4 H 0.00 0.11 0.11 -0.55 8.43 8.11 2yunA9 GLY 4 HA2 0.00 -0.02 0.35 -0.51 4.01 3.84 2yunA9 GLY 4 HA3 0.00 0.24 0.84 -0.51 4.01 4.59 2yunA9 SER 5 H 0.01 0.13 0.16 -0.55 8.46 8.20 2yunA9 SER 5 HA 0.00 0.13 0.75 -0.75 4.49 4.62 2yunA9 SER 5 HB2 0.02 0.04 -0.01 -0.04 3.95 3.95 2yunA9 SER 5 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2yunA9 SER 6 H -0.01 0.12 0.11 -0.55 8.46 8.13 2yunA9 SER 6 HA -0.02 0.09 0.60 -0.75 4.49 4.40 2yunA9 SER 6 HB2 -0.04 0.01 0.06 -0.04 3.95 3.93 2yunA9 SER 6 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 2yunA9 GLY 7 H -0.02 0.24 0.20 -0.55 8.43 8.30 2yunA9 GLY 7 HA2 -0.04 -0.06 0.39 -0.51 4.01 3.78 2yunA9 GLY 7 HA3 -0.04 0.25 0.73 -0.51 4.01 4.45 2yunA9 ARG 8 H -0.02 0.14 0.18 -0.55 8.46 8.20 2yunA9 ARG 8 HA 0.00 0.10 0.55 -0.75 4.34 4.24 2yunA9 ARG 8 HB2 -0.07 -0.05 0.09 -0.04 1.90 1.83 2yunA9 ARG 8 HB3 -0.02 0.08 0.10 -0.04 1.80 1.92 2yunA9 ARG 8 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.60 2yunA9 ARG 8 HG3 -0.08 -0.03 0.03 -0.04 1.67 1.55 2yunA9 ARG 8 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2yunA9 ARG 8 HD3 -0.00 0.05 0.10 -0.04 3.22 3.33 2yunA9 LEU 9 H 0.04 0.21 0.27 -0.55 8.37 8.34 2yunA9 LEU 9 HA 0.08 0.27 1.03 -0.75 4.35 4.98 2yunA9 LEU 9 HB2 0.04 0.09 0.02 -0.04 1.64 1.75 2yunA9 LEU 9 HB3 0.05 -0.07 0.04 -0.04 1.64 1.61 2yunA9 LEU 9 HG 0.03 -0.06 -0.05 -0.04 1.64 1.51 2yunA9 LEU 9 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 2yunA9 LEU 9 HD23 0.03 0.00 -0.22 -0.04 0.89 0.66 2yunA9 CYS 10 H 0.08 0.34 0.24 -0.55 8.50 8.60 2yunA9 CYS 10 HA 0.12 0.11 0.52 -0.75 4.58 4.57 2yunA9 CYS 10 HB2 0.21 -0.03 -0.31 -0.04 2.97 2.79 2yunA9 CYS 10 HB3 0.40 0.08 -0.18 -0.04 2.97 3.23 2yunA9 LYS 11 H 0.04 0.57 0.23 -0.55 8.42 8.71 2yunA9 LYS 11 HA -0.02 0.27 0.87 -0.75 4.32 4.70 2yunA9 LYS 11 HB2 -0.00 0.01 -0.08 -0.04 1.87 1.76 2yunA9 LYS 11 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 2yunA9 LYS 11 HG2 -0.04 -0.00 -0.35 -0.04 1.46 1.02 2yunA9 LYS 11 HG3 -0.03 0.00 -0.17 -0.04 1.46 1.22 2yunA9 LYS 11 HD2 -0.05 -0.01 -0.13 -0.04 1.69 1.47 2yunA9 LYS 11 HD3 -0.05 0.02 -0.11 -0.04 1.68 1.49 2yunA9 LYS 11 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2yunA9 LYS 11 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2yunA9 ALA 12 H -0.04 0.48 0.24 -0.55 8.40 8.53 2yunA9 ALA 12 HA -0.03 0.11 0.56 -0.75 4.34 4.23 2yunA9 ALA 12 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2yunA9 LEU 13 H -0.02 0.52 0.45 -0.55 8.37 8.77 2yunA9 LEU 13 HA -0.21 -0.03 0.42 -0.75 4.35 3.77 2yunA9 LEU 13 HB2 -0.22 0.15 0.17 -0.04 1.64 1.69 2yunA9 LEU 13 HB3 -0.58 -0.07 0.07 -0.04 1.64 1.02 2yunA9 LEU 13 HG -0.03 0.08 0.10 -0.04 1.64 1.75 2yunA9 LEU 13 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 2yunA9 LEU 13 HD23 -0.09 -0.04 -0.04 -0.04 0.89 0.67 2yunA9 TYR 14 H 0.15 0.38 -0.01 -0.55 8.29 8.27 2yunA9 TYR 14 HA -0.04 0.15 0.92 -0.75 4.56 4.83 2yunA9 TYR 14 HB2 -0.43 -0.03 -0.04 -0.04 3.06 2.52 2yunA9 TYR 14 HB3 -0.18 0.02 0.01 -0.04 2.98 2.79 2yunA9 TYR 14 HD2 -0.19 0.05 0.09 -0.04 7.15 7.06 2yunA9 TYR 14 HE2 -0.13 0.05 0.00 -0.04 6.85 6.73 2yunA9 SER 15 H 0.11 0.14 0.07 -0.55 8.46 8.24 2yunA9 SER 15 HA 0.14 -0.03 0.04 -0.75 4.49 3.89 2yunA9 SER 15 HB2 0.07 0.20 0.07 -0.04 3.95 4.26 2yunA9 SER 15 HB3 0.05 -0.22 0.16 -0.04 3.93 3.89 2yunA9 PHE 16 H 0.23 0.12 0.15 -0.55 8.34 8.29 2yunA9 PHE 16 HA 0.11 0.18 0.89 -0.75 4.62 5.05 2yunA9 PHE 16 HB2 -0.06 0.08 -0.01 -0.04 3.15 3.12 2yunA9 PHE 16 HB3 -0.04 -0.02 0.12 -0.04 3.06 3.09 2yunA9 PHE 16 HD2 -0.17 0.23 0.02 -0.04 7.28 7.31 2yunA9 PHE 16 HE2 -0.12 0.00 0.01 -0.04 7.38 7.24 2yunA9 PHE 16 HZ -0.10 -0.02 -0.01 -0.04 7.32 7.15 2yunA9 GLN 17 H -0.72 0.19 0.05 -0.55 8.47 7.45 2yunA9 GLN 17 HA -0.18 0.18 0.91 -0.75 4.36 4.52 2yunA9 GLN 17 HB2 -0.11 0.04 -0.07 -0.04 2.15 1.97 2yunA9 GLN 17 HB3 -0.22 -0.02 0.13 -0.04 2.02 1.87 2yunA9 GLN 17 HG2 -0.13 -0.02 -0.19 -0.04 2.40 2.02 2yunA9 GLN 17 HG3 -0.10 0.05 -0.14 -0.04 2.39 2.16 2yunA9 GLN 17 HE21 -0.07 -0.03 -0.02 -0.04 6.97 6.82 2yunA9 GLN 17 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 2yunA9 ALA 18 H -0.18 0.16 -0.17 -0.55 8.40 7.66 2yunA9 ALA 18 HA -0.17 -0.04 0.23 -0.75 4.34 3.61 2yunA9 ALA 18 HB3 0.05 -0.02 -0.39 -0.04 1.41 1.01 2yunA9 ARG 19 H -0.09 0.09 0.25 -0.55 8.46 8.16 2yunA9 ARG 19 HA -0.05 0.10 0.40 -0.75 4.34 4.03 2yunA9 ARG 19 HB2 -0.03 0.05 0.17 -0.04 1.90 2.05 2yunA9 ARG 19 HB3 0.03 -0.07 0.09 -0.04 1.80 1.81 2yunA9 ARG 19 HG2 0.00 0.00 0.01 -0.04 1.67 1.65 2yunA9 ARG 19 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 2yunA9 ARG 19 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.16 2yunA9 ARG 19 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2yunA9 GLN 20 H 0.05 0.05 -0.15 -0.55 8.47 7.87 2yunA9 GLN 20 HA 0.02 0.26 0.76 -0.75 4.36 4.65 2yunA9 GLN 20 HB2 0.06 -0.06 0.00 -0.04 2.15 2.11 2yunA9 GLN 20 HB3 0.04 -0.06 0.10 -0.04 2.02 2.06 2yunA9 GLN 20 HG2 0.03 -0.01 -0.61 -0.04 2.40 1.77 2yunA9 GLN 20 HG3 0.03 -0.00 -0.07 -0.04 2.39 2.30 2yunA9 GLN 20 HE21 0.01 0.23 0.03 -0.04 6.97 7.20 2yunA9 GLN 20 HE22 0.01 -0.04 0.06 -0.04 7.69 7.68 2yunA9 ASP 21 H 0.04 0.17 0.12 -0.55 8.40 8.18 2yunA9 ASP 21 HA 0.05 0.14 0.35 -0.75 4.63 4.41 2yunA9 ASP 21 HB2 0.05 0.07 0.03 -0.04 2.71 2.82 2yunA9 ASP 21 HB3 0.03 0.02 0.13 -0.04 2.70 2.85 2yunA9 ASP 22 H 0.08 -0.04 -0.32 -0.55 8.40 7.57 2yunA9 ASP 22 HA 0.15 0.04 0.35 -0.75 4.63 4.42 2yunA9 ASP 22 HB2 0.10 -0.06 0.01 -0.04 2.71 2.72 2yunA9 ASP 22 HB3 0.16 0.01 0.01 -0.04 2.70 2.83 2yunA9 GLU 23 H 0.15 0.24 -0.33 -0.55 8.60 8.11 2yunA9 GLU 23 HA 0.34 0.23 0.78 -0.75 4.29 4.88 2yunA9 GLU 23 HB2 0.17 -0.10 0.11 -0.04 2.09 2.23 2yunA9 GLU 23 HB3 0.35 -0.01 0.09 -0.04 1.99 2.38 2yunA9 GLU 23 HG2 0.54 0.13 0.09 -0.04 2.34 3.06 2yunA9 GLU 23 HG3 0.32 -0.06 -0.03 -0.04 2.34 2.53 2yunA9 LEU 24 H 0.36 0.44 0.01 -0.55 8.37 8.64 2yunA9 LEU 24 HA 0.13 0.22 0.86 -0.75 4.35 4.81 2yunA9 LEU 24 HB2 0.24 -0.16 -0.48 -0.04 1.64 1.19 2yunA9 LEU 24 HB3 0.37 -0.04 -0.25 -0.04 1.64 1.69 2yunA9 LEU 24 HG 0.06 0.07 -0.19 -0.04 1.64 1.53 2yunA9 LEU 24 HD13 0.08 -0.12 0.02 -0.04 0.93 0.87 2yunA9 LEU 24 HD23 0.02 -0.09 -0.10 -0.04 0.89 0.68 2yunA9 ASN 25 H 0.08 0.18 0.08 -0.55 8.53 8.31 2yunA9 ASN 25 HA 0.08 -0.01 0.48 -0.75 4.76 4.56 2yunA9 ASN 25 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 2yunA9 ASN 25 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 2yunA9 ASN 25 HD21 -0.04 -0.09 0.08 -0.04 7.03 6.94 2yunA9 ASN 25 HD22 -0.03 0.02 0.08 -0.04 7.74 7.77 2yunA9 LEU 26 H 0.12 0.54 0.38 -0.55 8.37 8.86 2yunA9 LEU 26 HA -0.00 0.19 0.83 -0.75 4.35 4.62 2yunA9 LEU 26 HB2 0.16 -0.12 0.09 -0.04 1.64 1.72 2yunA9 LEU 26 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 2yunA9 LEU 26 HG 0.12 0.08 -0.40 -0.04 1.64 1.39 2yunA9 LEU 26 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.62 2yunA9 LEU 26 HD23 -0.29 0.01 -0.18 -0.04 0.89 0.38 2yunA9 GLU 27 H -0.00 0.24 0.11 -0.55 8.60 8.40 2yunA9 GLU 27 HA 0.03 0.08 0.80 -0.75 4.29 4.46 2yunA9 GLU 27 HB2 -0.00 -0.03 -0.10 -0.04 2.09 1.92 2yunA9 GLU 27 HB3 -0.00 0.12 -0.16 -0.04 1.99 1.90 2yunA9 GLU 27 HG2 0.01 0.00 -0.00 -0.04 2.34 2.31 2yunA9 GLU 27 HG3 0.02 0.13 -0.32 -0.04 2.34 2.12 2yunA9 LYS 28 H 0.01 0.08 0.04 -0.55 8.42 7.99 2yunA9 LYS 28 HA -0.05 0.29 0.23 -0.75 4.32 4.04 2yunA9 LYS 28 HB2 -0.03 -0.09 0.15 -0.04 1.87 1.85 2yunA9 LYS 28 HB3 -0.03 -0.04 0.17 -0.04 1.79 1.85 2yunA9 LYS 28 HG2 -0.06 -0.03 -0.12 -0.04 1.46 1.21 2yunA9 LYS 28 HG3 -0.11 0.22 0.08 -0.04 1.46 1.61 2yunA9 LYS 28 HD2 -0.05 -0.07 0.06 -0.04 1.69 1.59 2yunA9 LYS 28 HD3 -0.08 -0.03 0.03 -0.04 1.68 1.57 2yunA9 LYS 28 HE2 -0.10 -0.06 0.07 -0.04 2.99 2.86 2yunA9 LYS 28 HE3 -0.21 0.39 0.20 -0.04 2.99 3.33 2yunA9 GLY 29 H -0.05 0.66 0.36 -0.55 8.43 8.85 2yunA9 GLY 29 HA2 -0.04 -0.05 0.28 -0.51 4.01 3.69 2yunA9 GLY 29 HA3 -0.03 0.13 0.73 -0.51 4.01 4.33 2yunA9 ASP 30 H -0.03 0.17 0.27 -0.55 8.40 8.26 2yunA9 ASP 30 HA -0.03 0.19 0.95 -0.75 4.63 4.99 2yunA9 ASP 30 HB2 -0.03 0.02 0.24 -0.04 2.71 2.90 2yunA9 ASP 30 HB3 -0.05 0.02 -0.06 -0.04 2.70 2.57 2yunA9 ILE 31 H -0.02 0.19 0.14 -0.55 8.25 8.01 2yunA9 ILE 31 HA -0.02 0.27 0.82 -0.75 4.18 4.50 2yunA9 ILE 31 HB -0.01 0.01 0.15 -0.04 1.89 2.00 2yunA9 ILE 31 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.45 2yunA9 ILE 31 HG13 0.00 -0.02 -0.06 -0.04 1.21 1.09 2yunA9 ILE 31 HG23 0.01 0.01 -0.11 -0.04 0.93 0.81 2yunA9 ILE 31 HD13 -0.00 -0.01 -0.29 -0.04 0.88 0.53 2yunA9 VAL 32 H -0.03 0.59 0.34 -0.55 8.24 8.59 2yunA9 VAL 32 HA -0.05 0.30 0.96 -0.75 4.13 4.59 2yunA9 VAL 32 HB -0.19 -0.03 -0.15 -0.04 2.12 1.71 2yunA9 VAL 32 HG13 -0.11 -0.01 -0.51 -0.04 0.97 0.30 2yunA9 VAL 32 HG23 -0.30 0.02 -0.23 -0.04 0.95 0.40 2yunA9 ILE 33 H 0.01 0.65 0.13 -0.55 8.25 8.49 2yunA9 ILE 33 HA 0.09 0.17 0.67 -0.75 4.18 4.36 2yunA9 ILE 33 HB 0.10 -0.19 0.24 -0.04 1.89 2.00 2yunA9 ILE 33 HG12 0.06 -0.00 -0.05 -0.04 1.49 1.46 2yunA9 ILE 33 HG13 0.04 0.05 0.02 -0.04 1.21 1.27 2yunA9 ILE 33 HG23 0.21 0.03 -0.21 -0.04 0.93 0.92 2yunA9 ILE 33 HD13 0.06 -0.03 0.01 -0.04 0.88 0.88 2yunA9 ILE 34 H 0.13 0.65 0.25 -0.55 8.25 8.74 2yunA9 ILE 34 HA 0.24 -0.04 0.33 -0.75 4.18 3.95 2yunA9 ILE 34 HB 0.01 0.00 0.02 -0.04 1.89 1.89 2yunA9 ILE 34 HG12 0.32 -0.06 -0.25 -0.04 1.49 1.46 2yunA9 ILE 34 HG13 0.22 0.09 -0.30 -0.04 1.21 1.18 2yunA9 ILE 34 HG23 -0.25 -0.02 -0.25 -0.04 0.93 0.37 2yunA9 ILE 34 HD13 0.08 -0.03 -0.34 -0.04 0.88 0.55 2yunA9 HIS 35 H 0.21 0.50 0.47 -0.55 8.41 9.05 2yunA9 HIS 35 HA 0.03 0.19 0.98 -0.75 4.63 5.07 2yunA9 HIS 35 HB2 0.14 0.15 0.16 -0.04 3.26 3.67 2yunA9 HIS 35 HB3 0.19 -0.06 0.01 -0.04 3.20 3.30 2yunA9 HIS 35 HD2 0.02 0.08 -0.64 -0.04 6.97 6.39 2yunA9 HIS 35 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2yunA9 GLU 36 H 0.21 0.55 0.40 -0.55 8.60 9.21 2yunA9 GLU 36 HA -0.01 0.12 0.74 -0.75 4.29 4.39 2yunA9 GLU 36 HB2 0.17 0.01 0.04 -0.04 2.09 2.26 2yunA9 GLU 36 HB3 0.03 -0.11 0.04 -0.04 1.99 1.92 2yunA9 GLU 36 HG2 0.08 0.24 -0.27 -0.04 2.34 2.36 2yunA9 GLU 36 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.28 2yunA9 LYS 37 H -0.11 0.18 0.17 -0.55 8.42 8.11 2yunA9 LYS 37 HA -0.06 0.25 0.96 -0.75 4.32 4.72 2yunA9 LYS 37 HB2 -0.42 0.02 0.00 -0.04 1.87 1.43 2yunA9 LYS 37 HB3 -0.62 0.07 0.11 -0.04 1.79 1.31 2yunA9 LYS 37 HG2 -1.47 -0.00 -0.10 -0.04 1.46 -0.15 2yunA9 LYS 37 HG3 -0.61 -0.11 -0.45 -0.04 1.46 0.26 2yunA9 LYS 37 HD2 -2.10 0.02 -0.06 -0.04 1.69 -0.49 2yunA9 LYS 37 HD3 -3.03 0.01 -0.12 -0.04 1.68 -1.50 2yunA9 LYS 37 HE2 -0.69 0.03 -0.08 -0.04 2.99 2.21 2yunA9 LYS 37 HE3 -0.52 -0.02 -0.15 -0.04 2.99 2.26 2yunA9 LYS 38 H -0.02 0.00 0.09 -0.55 8.42 7.94 2yunA9 LYS 38 HA 0.00 0.05 0.35 -0.75 4.32 3.97 2yunA9 LYS 38 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 2yunA9 LYS 38 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.86 2yunA9 LYS 38 HG2 0.02 0.09 -0.29 -0.04 1.46 1.23 2yunA9 LYS 38 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.35 2yunA9 LYS 38 HD2 0.01 -0.16 -0.02 -0.04 1.69 1.48 2yunA9 LYS 38 HD3 0.01 0.04 -0.09 -0.04 1.68 1.60 2yunA9 LYS 38 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 2yunA9 LYS 38 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 2yunA9 GLU 39 H 0.09 -0.07 -0.74 -0.55 8.60 7.33 2yunA9 GLU 39 HA 0.07 0.04 0.46 -0.75 4.29 4.11 2yunA9 GLU 39 HB2 0.10 -0.05 -0.01 -0.04 2.09 2.09 2yunA9 GLU 39 HB3 0.30 0.24 -0.04 -0.04 1.99 2.45 2yunA9 GLU 39 HG2 -0.09 0.00 -0.03 -0.04 2.34 2.18 2yunA9 GLU 39 HG3 0.16 -0.06 0.04 -0.04 2.34 2.44 2yunA9 GLU 40 H 0.17 0.11 0.14 -0.55 8.60 8.47 2yunA9 GLU 40 HA 0.16 0.18 0.66 -0.75 4.29 4.54 2yunA9 GLU 40 HB2 0.17 -0.03 0.25 -0.04 2.09 2.43 2yunA9 GLU 40 HB3 0.11 0.03 0.10 -0.04 1.99 2.19 2yunA9 GLU 40 HG2 0.08 0.09 0.03 -0.04 2.34 2.50 2yunA9 GLU 40 HG3 0.09 -0.05 0.15 -0.04 2.34 2.48 2yunA9 GLY 41 H 0.26 0.40 0.12 -0.55 8.43 8.66 2yunA9 GLY 41 HA2 -0.01 0.00 0.41 -0.51 4.01 3.89 2yunA9 GLY 41 HA3 -0.09 0.14 0.68 -0.51 4.01 4.24 2yunA9 TRP 42 H 0.43 0.19 -0.88 -0.55 7.97 7.17 2yunA9 TRP 42 HA -0.04 0.08 0.52 -0.75 4.62 4.42 2yunA9 TRP 42 HB2 0.02 -0.08 -0.01 -0.04 3.23 3.12 2yunA9 TRP 42 HB3 0.00 0.05 -0.10 -0.04 3.23 3.14 2yunA9 TRP 42 HD1 -0.00 0.15 -0.03 -0.04 7.22 7.30 2yunA9 TRP 42 HE1 -0.02 0.02 0.01 -0.04 10.20 10.17 2yunA9 TRP 42 HE3 -0.01 0.03 -0.22 -0.04 7.59 7.35 2yunA9 TRP 42 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 2yunA9 TRP 42 HZ3 0.05 0.02 -0.09 -0.04 7.13 7.07 2yunA9 TRP 42 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.13 2yunA9 TRP 43 H -0.01 0.59 0.37 -0.55 7.97 8.37 2yunA9 TRP 43 HA -0.04 0.16 0.96 -0.75 4.62 4.95 2yunA9 TRP 43 HB2 -0.46 0.06 -0.00 -0.04 3.23 2.78 2yunA9 TRP 43 HB3 -0.17 -0.03 -0.08 -0.04 3.23 2.91 2yunA9 TRP 43 HD1 0.02 -0.01 -0.94 -0.04 7.22 6.26 2yunA9 TRP 43 HE1 0.04 -0.03 -0.05 -0.04 10.20 10.12 2yunA9 TRP 43 HE3 0.35 -0.00 -0.20 -0.04 7.59 7.69 2yunA9 TRP 43 HZ2 0.05 -0.00 -0.02 -0.04 7.44 7.42 2yunA9 TRP 43 HZ3 0.11 -0.00 -0.22 -0.04 7.13 6.98 2yunA9 TRP 43 HH2 0.06 -0.06 -0.02 -0.04 7.19 7.13 2yunA9 PHE 44 H 0.11 0.66 0.39 -0.55 8.34 8.95 2yunA9 PHE 44 HA -0.23 0.36 1.15 -0.75 4.62 5.16 2yunA9 PHE 44 HB2 0.02 -0.01 -0.04 -0.04 3.15 3.07 2yunA9 PHE 44 HB3 -0.00 -0.07 0.25 -0.04 3.06 3.20 2yunA9 PHE 44 HD2 -0.36 -0.03 -0.16 -0.04 7.28 6.69 2yunA9 PHE 44 HE2 -0.15 0.02 -0.11 -0.04 7.38 7.10 2yunA9 PHE 44 HZ -0.08 0.01 -0.09 -0.04 7.32 7.12 2yunA9 GLY 45 H -0.37 0.51 0.34 -0.55 8.43 8.37 2yunA9 GLY 45 HA2 -0.54 0.05 0.56 -0.51 4.01 3.57 2yunA9 GLY 45 HA3 0.10 0.20 0.33 -0.51 4.01 4.12 2yunA9 SER 46 H -0.26 0.43 0.20 -0.55 8.46 8.28 2yunA9 SER 46 HA -0.15 0.41 0.81 -0.75 4.49 4.80 2yunA9 SER 46 HB2 -0.25 0.01 -0.20 -0.04 3.95 3.47 2yunA9 SER 46 HB3 -0.10 0.06 0.06 -0.04 3.93 3.90 2yunA9 LEU 47 H -0.06 0.49 0.18 -0.55 8.37 8.43 2yunA9 LEU 47 HA -0.08 0.07 0.53 -0.75 4.35 4.11 2yunA9 LEU 47 HB2 -0.12 0.04 0.03 -0.04 1.64 1.55 2yunA9 LEU 47 HB3 -0.04 -0.02 0.22 -0.04 1.64 1.75 2yunA9 LEU 47 HG -0.03 -0.04 -0.11 -0.04 1.64 1.42 2yunA9 LEU 47 HD13 -0.06 0.03 -0.23 -0.04 0.93 0.63 2yunA9 LEU 47 HD23 -0.03 0.01 0.01 -0.04 0.89 0.83 2yunA9 ASN 48 H -0.03 0.12 0.05 -0.55 8.53 8.13 2yunA9 ASN 48 HA -0.01 0.31 0.89 -0.75 4.76 5.19 2yunA9 ASN 48 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 2yunA9 ASN 48 HB3 -0.01 0.02 0.22 -0.04 2.79 2.99 2yunA9 ASN 48 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.92 2yunA9 ASN 48 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2yunA9 GLY 49 H -0.02 0.20 -0.41 -0.55 8.43 7.65 2yunA9 GLY 49 HA2 -0.01 0.04 0.24 -0.51 4.01 3.77 2yunA9 GLY 49 HA3 -0.01 0.23 0.73 -0.51 4.01 4.45 2yunA9 LYS 50 H -0.03 -0.07 -0.20 -0.55 8.42 7.57 2yunA9 LYS 50 HA -0.03 0.21 0.96 -0.75 4.32 4.71 2yunA9 LYS 50 HB2 -0.01 -0.12 0.03 -0.04 1.87 1.73 2yunA9 LYS 50 HB3 -0.01 0.13 -0.02 -0.04 1.79 1.85 2yunA9 LYS 50 HG2 -0.00 0.08 -0.31 -0.04 1.46 1.19 2yunA9 LYS 50 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 2yunA9 LYS 50 HD2 0.00 0.03 0.08 -0.04 1.69 1.76 2yunA9 LYS 50 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2yunA9 LYS 50 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 2yunA9 LYS 50 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 2yunA9 LYS 51 H -0.06 0.16 0.11 -0.55 8.42 8.08 2yunA9 LYS 51 HA -0.28 0.31 0.66 -0.75 4.32 4.26 2yunA9 LYS 51 HB2 -0.11 -0.01 0.06 -0.04 1.87 1.77 2yunA9 LYS 51 HB3 -0.44 0.03 -0.07 -0.04 1.79 1.27 2yunA9 LYS 51 HG2 -0.61 -0.05 -0.46 -0.04 1.46 0.30 2yunA9 LYS 51 HG3 -0.24 -0.02 -0.15 -0.04 1.46 1.01 2yunA9 LYS 51 HD2 -0.28 0.01 -0.09 -0.04 1.69 1.28 2yunA9 LYS 51 HD3 -0.56 0.01 -0.10 -0.04 1.68 0.98 2yunA9 LYS 51 HE2 0.21 0.02 -0.05 -0.04 2.99 3.13 2yunA9 LYS 51 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 2yunA9 GLY 52 H -0.52 0.32 0.32 -0.55 8.43 8.00 2yunA9 GLY 52 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 2yunA9 GLY 52 HA3 0.05 0.16 0.20 -0.51 4.01 3.91 2yunA9 HIS 53 H 0.21 0.70 0.32 -0.55 8.41 9.10 2yunA9 HIS 53 HA 0.13 0.27 0.95 -0.75 4.63 5.23 2yunA9 HIS 53 HB2 0.23 0.05 0.13 -0.04 3.26 3.62 2yunA9 HIS 53 HB3 0.37 -0.05 -0.04 -0.04 3.20 3.44 2yunA9 HIS 53 HD2 0.20 0.04 -0.21 -0.04 6.97 6.96 2yunA9 HIS 53 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.59 2yunA9 PHE 54 H -0.40 0.68 0.35 -0.55 8.34 8.42 2yunA9 PHE 54 HA -0.06 0.14 0.98 -0.75 4.62 4.93 2yunA9 PHE 54 HB2 -0.15 0.04 -0.01 -0.04 3.15 2.99 2yunA9 PHE 54 HB3 0.06 0.03 -0.13 -0.04 3.06 2.98 2yunA9 PHE 54 HD2 -0.06 0.08 -0.36 -0.04 7.28 6.91 2yunA9 PHE 54 HE2 0.16 -0.04 -0.24 -0.04 7.38 7.21 2yunA9 PHE 54 HZ 0.28 -0.03 -0.42 -0.04 7.32 7.11 2yunA9 PRO 55 HA -0.73 0.05 0.45 -0.51 4.44 3.71 2yunA9 PRO 55 HB2 -0.62 -0.07 -0.05 -0.04 2.28 1.50 2yunA9 PRO 55 HB3 -1.03 0.06 0.07 -0.04 2.02 1.08 2yunA9 PRO 55 HG2 -1.56 0.02 0.07 -0.04 2.03 0.52 2yunA9 PRO 55 HG3 -2.77 0.06 0.05 -0.04 2.03 -0.67 2yunA9 PRO 55 HD2 -0.90 0.15 0.21 -0.04 3.68 3.10 2yunA9 PRO 55 HD3 -1.44 0.14 0.18 -0.04 3.65 2.49 2yunA9 ALA 56 H -0.53 0.39 0.29 -0.55 8.40 8.00 2yunA9 ALA 56 HA -0.91 0.08 0.52 -0.75 4.34 3.28 2yunA9 ALA 56 HB3 -1.22 -0.01 0.18 -0.04 1.41 0.32 2yunA9 ALA 57 H -0.31 0.07 0.06 -0.55 8.40 7.67 2yunA9 ALA 57 HA -0.17 0.09 0.32 -0.75 4.34 3.82 2yunA9 ALA 57 HB3 -0.14 -0.00 0.05 -0.04 1.41 1.27 2yunA9 TYR 58 H 0.02 -0.04 -1.20 -0.55 8.29 6.52 2yunA9 TYR 58 HA 0.04 0.04 0.55 -0.75 4.56 4.44 2yunA9 TYR 58 HB2 -0.23 0.26 0.03 -0.04 3.06 3.08 2yunA9 TYR 58 HB3 -0.03 0.05 -0.03 -0.04 2.98 2.92 2yunA9 TYR 58 HD2 -0.11 0.02 -0.29 -0.04 7.15 6.72 2yunA9 TYR 58 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 2yunA9 VAL 59 H -0.12 0.34 0.12 -0.55 8.24 8.03 2yunA9 VAL 59 HA -0.03 0.10 1.05 -0.75 4.13 4.49 2yunA9 VAL 59 HB -0.03 -0.05 -0.24 -0.04 2.12 1.75 2yunA9 VAL 59 HG13 -0.21 -0.02 -0.19 -0.04 0.97 0.51 2yunA9 VAL 59 HG23 -0.18 0.02 -0.10 -0.04 0.95 0.66 2yunA9 GLU 60 H -0.00 0.54 0.29 -0.55 8.60 8.88 2yunA9 GLU 60 HA -0.00 0.15 0.95 -0.75 4.29 4.63 2yunA9 GLU 60 HB2 0.00 0.05 -0.03 -0.04 2.09 2.07 2yunA9 GLU 60 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 2yunA9 GLU 60 HG2 0.05 0.10 -0.36 -0.04 2.34 2.08 2yunA9 GLU 60 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 2yunA9 GLU 61 H 0.23 0.13 0.12 -0.55 8.60 8.53 2yunA9 GLU 61 HA 0.26 0.16 0.56 -0.75 4.29 4.53 2yunA9 GLU 61 HB2 0.41 -0.04 0.15 -0.04 2.09 2.56 2yunA9 GLU 61 HB3 0.16 -0.02 0.04 -0.04 1.99 2.14 2yunA9 GLU 61 HG2 0.11 0.12 0.07 -0.04 2.34 2.60 2yunA9 GLU 61 HG3 0.14 -0.01 0.07 -0.04 2.34 2.51 2yunA9 LEU 62 H 0.11 0.45 0.20 -0.55 8.37 8.58 2yunA9 LEU 62 HA 0.05 0.21 0.91 -0.75 4.35 4.77 2yunA9 LEU 62 HB2 0.05 -0.09 -0.15 -0.04 1.64 1.41 2yunA9 LEU 62 HB3 0.03 0.03 0.01 -0.04 1.64 1.67 2yunA9 LEU 62 HG 0.05 0.16 -0.13 -0.04 1.64 1.68 2yunA9 LEU 62 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 2yunA9 LEU 62 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 2yunA9 PRO 63 HA 0.02 0.08 0.47 -0.51 4.44 4.51 2yunA9 PRO 63 HB2 0.01 0.04 0.00 -0.04 2.28 2.30 2yunA9 PRO 63 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 2yunA9 PRO 63 HG2 0.02 0.01 0.18 -0.04 2.03 2.20 2yunA9 PRO 63 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2yunA9 PRO 63 HD2 0.02 0.13 0.25 -0.04 3.68 4.04 2yunA9 PRO 63 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 2yunA9 SER 64 H 0.02 0.24 0.08 -0.55 8.46 8.25 2yunA9 SER 64 HA 0.02 0.12 0.42 -0.75 4.49 4.29 2yunA9 SER 64 HB2 0.01 0.09 -0.35 -0.04 3.95 3.66 2yunA9 SER 64 HB3 0.01 -0.02 -0.15 -0.04 3.93 3.72 2yunA9 ASN 65 H 0.01 0.22 0.11 -0.55 8.53 8.32 2yunA9 ASN 65 HA 0.01 0.18 0.94 -0.75 4.76 5.13 2yunA9 ASN 65 HB2 0.01 0.03 -0.09 -0.04 2.88 2.78 2yunA9 ASN 65 HB3 0.01 -0.00 0.08 -0.04 2.79 2.83 2yunA9 ASN 65 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2yunA9 ASN 65 HD22 -0.00 0.03 -0.13 -0.04 7.74 7.60 2yunA9 ALA 66 H 0.00 0.24 0.01 -0.55 8.40 8.10 2yunA9 ALA 66 HA 0.00 0.04 0.55 -0.75 4.34 4.18 2yunA9 ALA 66 HB3 0.00 0.02 -0.05 -0.04 1.41 1.35 2yunA9 GLY 67 H -0.00 0.14 -0.01 -0.55 8.43 8.02 2yunA9 GLY 67 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 2yunA9 GLY 67 HA3 -0.00 0.16 0.67 -0.51 4.01 4.33 2yunA9 ASN 68 H -0.00 0.21 0.13 -0.55 8.53 8.32 2yunA9 ASN 68 HA -0.00 0.07 0.46 -0.75 4.76 4.54 2yunA9 ASN 68 HB2 -0.00 0.21 -0.17 -0.04 2.88 2.88 2yunA9 ASN 68 HB3 -0.00 0.02 -0.04 -0.04 2.79 2.73 2yunA9 ASN 68 HD21 -0.00 0.09 -0.04 -0.04 7.03 7.03 2yunA9 ASN 68 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 2yunA9 THR 69 H -0.00 0.20 0.07 -0.55 8.28 8.00 2yunA9 THR 69 HA -0.00 0.13 0.59 -0.75 4.39 4.35 2yunA9 THR 69 HB -0.00 -0.00 0.10 -0.04 4.32 4.38 2yunA9 THR 69 HG23 -0.00 0.01 0.08 -0.04 1.22 1.26 2yunA9 ALA 70 H -0.00 0.43 -0.67 -0.55 8.40 7.61 2yunA9 ALA 70 HA -0.00 0.02 0.54 -0.75 4.34 4.14 2yunA9 ALA 70 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.26 2yunA9 THR 71 H 0.00 0.09 0.08 -0.55 8.28 7.91 2yunA9 THR 71 HA 0.00 0.09 0.41 -0.75 4.39 4.13 2yunA9 THR 71 HB 0.00 -0.06 0.16 -0.04 4.32 4.38 2yunA9 THR 71 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 2yunA9 LYS 72 H 0.00 0.14 0.13 -0.55 8.42 8.13 2yunA9 LYS 72 HA 0.00 0.25 0.84 -0.75 4.32 4.66 2yunA9 LYS 72 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 2yunA9 LYS 72 HB3 0.00 0.05 -0.01 -0.04 1.79 1.78 2yunA9 LYS 72 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 2yunA9 LYS 72 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 2yunA9 LYS 72 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2yunA9 LYS 72 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 2yunA9 LYS 72 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 2yunA9 LYS 72 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2yunA9 ALA 73 H 0.00 0.09 -0.23 -0.55 8.40 7.72 2yunA9 ALA 73 HA 0.00 0.15 0.68 -0.75 4.34 4.42 2yunA9 ALA 73 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 2yunA9 SER 74 H 0.00 0.25 0.08 -0.55 8.46 8.26 2yunA9 SER 74 HA 0.00 0.20 0.69 -0.75 4.49 4.63 2yunA9 SER 74 HB2 0.00 0.00 -0.09 -0.04 3.95 3.82 2yunA9 SER 74 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 2yunA9 GLY 75 H 0.00 0.23 0.19 -0.55 8.43 8.31 2yunA9 GLY 75 HA2 0.00 0.05 0.28 -0.51 4.01 3.84 2yunA9 GLY 75 HA3 0.00 0.19 0.59 -0.51 4.01 4.29 2yunA9 PRO 76 HA 0.00 0.05 0.47 -0.51 4.44 4.45 2yunA9 PRO 76 HB2 0.00 0.06 0.10 -0.04 2.28 2.40 2yunA9 PRO 76 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 2yunA9 PRO 76 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 2yunA9 PRO 76 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 2yunA9 PRO 76 HD2 0.00 0.14 0.17 -0.04 3.68 3.95 2yunA9 PRO 76 HD3 0.00 0.13 0.17 -0.04 3.65 3.91 2yunA9 SER 77 H 0.00 0.22 0.31 -0.55 8.46 8.44 2yunA9 SER 77 HA 0.00 0.04 0.33 -0.75 4.49 4.11 2yunA9 SER 77 HB2 0.00 -0.07 -0.13 -0.04 3.95 3.72 2yunA9 SER 77 HB3 0.00 0.12 0.13 -0.04 3.93 4.15 2yunA9 SER 78 H 0.00 0.12 -0.41 -0.55 8.46 7.62 2yunA9 SER 78 HA 0.00 0.17 0.59 -0.75 4.49 4.49 2yunA9 SER 78 HB2 0.00 -0.07 -0.34 -0.04 3.95 3.51 2yunA9 SER 78 HB3 0.00 -0.02 -0.16 -0.04 3.93 3.71 2yunA9 GLY 79 H 0.00 0.12 -0.01 -0.55 8.43 8.00 2yunA9 GLY 79 HA2 0.00 0.06 0.10 -0.51 4.01 3.66 2yunA9 GLY 79 HA3 0.00 0.18 0.40 -0.51 4.01 4.09