============================================================================= 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 0.892 11.517 -2.995 -99.200 -91.000 PHE 16 1.000 8.080 5.593 2.460 -99.200 -91.000 HIS 35 0.900 -1.405 -8.343 6.655 -99.200 -91.000 TRP 42 1.040 4.350 6.049 11.971 -99.200 -91.000 TRP6 42 1.020 6.358 6.167 10.738 -99.200 -91.000 TRP 43 1.040 -2.527 3.251 7.790 -99.200 -91.000 TRP6 43 1.020 -4.217 3.228 6.143 -99.200 -91.000 PHE 44 1.000 2.799 -5.517 9.208 -99.200 -91.000 HIS 53 0.900 6.095 -1.522 10.648 -99.200 -91.000 PHE 54 1.000 1.417 0.332 4.138 -99.200 -91.000 TYR 58 0.840 4.452 9.086 0.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yunA17 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2yunA17 GLY 1 HA3 0.00 -0.01 0.12 -0.51 4.01 3.61 2yunA17 SER 2 H 0.00 0.10 0.09 -0.55 8.46 8.10 2yunA17 SER 2 HA -0.00 0.23 0.93 -0.75 4.49 4.89 2yunA17 SER 2 HB2 0.00 0.03 -0.04 -0.04 3.95 3.90 2yunA17 SER 2 HB3 0.00 -0.04 -0.05 -0.04 3.93 3.80 2yunA17 SER 3 H -0.00 0.13 0.13 -0.55 8.46 8.17 2yunA17 SER 3 HA -0.00 0.06 0.35 -0.75 4.49 4.14 2yunA17 SER 3 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 2yunA17 SER 3 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2yunA17 GLY 4 H -0.00 0.11 -0.08 -0.55 8.43 7.91 2yunA17 GLY 4 HA2 0.00 0.03 0.20 -0.51 4.01 3.73 2yunA17 GLY 4 HA3 -0.00 0.19 0.62 -0.51 4.01 4.31 2yunA17 SER 5 H 0.00 0.17 0.12 -0.55 8.46 8.20 2yunA17 SER 5 HA -0.00 0.03 0.52 -0.75 4.49 4.28 2yunA17 SER 5 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 2yunA17 SER 5 HB3 0.01 0.07 0.18 -0.04 3.93 4.15 2yunA17 SER 6 H -0.02 0.13 0.16 -0.55 8.46 8.19 2yunA17 SER 6 HA -0.03 0.13 0.52 -0.75 4.49 4.36 2yunA17 SER 6 HB2 -0.03 0.01 0.13 -0.04 3.95 4.02 2yunA17 SER 6 HB3 -0.06 -0.01 0.18 -0.04 3.93 4.00 2yunA17 GLY 7 H -0.02 0.39 -0.81 -0.55 8.43 7.45 2yunA17 GLY 7 HA2 -0.04 0.04 0.52 -0.51 4.01 4.02 2yunA17 GLY 7 HA3 -0.02 0.16 0.28 -0.51 4.01 3.92 2yunA17 ARG 8 H -0.03 0.16 0.14 -0.55 8.46 8.18 2yunA17 ARG 8 HA 0.00 0.09 0.55 -0.75 4.34 4.23 2yunA17 ARG 8 HB2 -0.09 -0.05 0.06 -0.04 1.90 1.79 2yunA17 ARG 8 HB3 -0.01 0.07 0.12 -0.04 1.80 1.93 2yunA17 ARG 8 HG2 -0.05 -0.02 0.02 -0.04 1.67 1.57 2yunA17 ARG 8 HG3 -0.09 -0.01 0.01 -0.04 1.67 1.54 2yunA17 ARG 8 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 2yunA17 ARG 8 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24 2yunA17 LEU 9 H 0.04 0.21 0.26 -0.55 8.37 8.34 2yunA17 LEU 9 HA 0.07 0.28 1.06 -0.75 4.35 5.01 2yunA17 LEU 9 HB2 0.04 0.08 0.05 -0.04 1.64 1.77 2yunA17 LEU 9 HB3 0.04 -0.02 0.06 -0.04 1.64 1.68 2yunA17 LEU 9 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 2yunA17 LEU 9 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 2yunA17 LEU 9 HD23 0.03 -0.03 -0.31 -0.04 0.89 0.53 2yunA17 CYS 10 H 0.07 0.32 0.28 -0.55 8.50 8.63 2yunA17 CYS 10 HA 0.11 0.22 0.54 -0.75 4.58 4.69 2yunA17 CYS 10 HB2 0.20 -0.08 -0.38 -0.04 2.97 2.67 2yunA17 CYS 10 HB3 0.40 0.08 -0.29 -0.04 2.97 3.11 2yunA17 LYS 11 H 0.04 0.60 0.26 -0.55 8.42 8.77 2yunA17 LYS 11 HA -0.01 0.28 0.93 -0.75 4.32 4.76 2yunA17 LYS 11 HB2 -0.00 0.02 -0.09 -0.04 1.87 1.76 2yunA17 LYS 11 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 2yunA17 LYS 11 HG2 -0.05 -0.01 -0.46 -0.04 1.46 0.90 2yunA17 LYS 11 HG3 -0.03 -0.05 -0.18 -0.04 1.46 1.16 2yunA17 LYS 11 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 2yunA17 LYS 11 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.55 2yunA17 LYS 11 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2yunA17 LYS 11 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 2yunA17 ALA 12 H -0.04 0.60 0.24 -0.55 8.40 8.66 2yunA17 ALA 12 HA 0.00 0.11 0.51 -0.75 4.34 4.21 2yunA17 ALA 12 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2yunA17 LEU 13 H -0.03 0.64 0.53 -0.55 8.37 8.96 2yunA17 LEU 13 HA -0.24 -0.03 0.43 -0.75 4.35 3.76 2yunA17 LEU 13 HB2 -0.37 0.10 0.14 -0.04 1.64 1.47 2yunA17 LEU 13 HB3 -0.65 -0.08 0.08 -0.04 1.64 0.96 2yunA17 LEU 13 HG -0.06 0.12 0.12 -0.04 1.64 1.78 2yunA17 LEU 13 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 2yunA17 LEU 13 HD23 -0.11 -0.04 -0.02 -0.04 0.89 0.68 2yunA17 TYR 14 H 0.10 0.33 -0.08 -0.55 8.29 8.10 2yunA17 TYR 14 HA -0.04 0.14 0.89 -0.75 4.56 4.79 2yunA17 TYR 14 HB2 -0.50 -0.03 -0.05 -0.04 3.06 2.44 2yunA17 TYR 14 HB3 -0.17 0.01 0.01 -0.04 2.98 2.80 2yunA17 TYR 14 HD2 -0.21 0.02 0.05 -0.04 7.15 6.97 2yunA17 TYR 14 HE2 -0.14 0.06 -0.00 -0.04 6.85 6.73 2yunA17 SER 15 H 0.13 0.12 0.07 -0.55 8.46 8.24 2yunA17 SER 15 HA 0.15 0.04 0.11 -0.75 4.49 4.03 2yunA17 SER 15 HB2 0.07 0.16 0.12 -0.04 3.95 4.27 2yunA17 SER 15 HB3 0.06 -0.24 0.20 -0.04 3.93 3.91 2yunA17 PHE 16 H 0.24 0.27 0.30 -0.55 8.34 8.59 2yunA17 PHE 16 HA 0.09 0.17 0.93 -0.75 4.62 5.06 2yunA17 PHE 16 HB2 -0.08 0.07 -0.03 -0.04 3.15 3.07 2yunA17 PHE 16 HB3 -0.02 0.00 0.13 -0.04 3.06 3.13 2yunA17 PHE 16 HD2 -0.30 0.19 -0.04 -0.04 7.28 7.09 2yunA17 PHE 16 HE2 -0.11 -0.04 -0.03 -0.04 7.38 7.17 2yunA17 PHE 16 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.19 2yunA17 GLN 17 H -0.81 0.20 0.08 -0.55 8.47 7.39 2yunA17 GLN 17 HA -0.16 0.15 0.91 -0.75 4.36 4.51 2yunA17 GLN 17 HB2 -0.13 0.03 -0.06 -0.04 2.15 1.95 2yunA17 GLN 17 HB3 -0.26 -0.02 0.14 -0.04 2.02 1.84 2yunA17 GLN 17 HG2 -0.12 0.01 -0.29 -0.04 2.40 1.96 2yunA17 GLN 17 HG3 -0.08 0.03 -0.10 -0.04 2.39 2.20 2yunA17 GLN 17 HE21 -0.09 -0.03 -0.02 -0.04 6.97 6.78 2yunA17 GLN 17 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.58 2yunA17 ALA 18 H -0.06 0.16 -0.16 -0.55 8.40 7.80 2yunA17 ALA 18 HA 0.07 -0.04 0.27 -0.75 4.34 3.89 2yunA17 ALA 18 HB3 0.14 0.08 -0.35 -0.04 1.41 1.24 2yunA17 ARG 19 H -0.05 0.13 0.28 -0.55 8.46 8.27 2yunA17 ARG 19 HA -0.04 0.06 0.32 -0.75 4.34 3.93 2yunA17 ARG 19 HB2 0.05 -0.09 0.15 -0.04 1.90 1.96 2yunA17 ARG 19 HB3 0.01 0.00 0.00 -0.04 1.80 1.78 2yunA17 ARG 19 HG2 -0.03 0.02 0.08 -0.04 1.67 1.70 2yunA17 ARG 19 HG3 -0.05 0.06 0.15 -0.04 1.67 1.78 2yunA17 ARG 19 HD2 0.02 0.01 0.04 -0.04 3.22 3.24 2yunA17 ARG 19 HD3 0.06 -0.03 0.04 -0.04 3.22 3.24 2yunA17 GLN 20 H 0.07 0.00 -0.27 -0.55 8.47 7.72 2yunA17 GLN 20 HA 0.03 0.27 0.81 -0.75 4.36 4.72 2yunA17 GLN 20 HB2 0.05 -0.07 -0.01 -0.04 2.15 2.07 2yunA17 GLN 20 HB3 0.04 -0.07 0.13 -0.04 2.02 2.07 2yunA17 GLN 20 HG2 0.02 0.10 -0.04 -0.04 2.40 2.44 2yunA17 GLN 20 HG3 0.03 -0.07 -0.50 -0.04 2.39 1.81 2yunA17 GLN 20 HE21 0.01 0.04 -0.05 -0.04 6.97 6.93 2yunA17 GLN 20 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2yunA17 ASP 21 H 0.04 0.14 0.12 -0.55 8.40 8.16 2yunA17 ASP 21 HA 0.07 0.13 0.36 -0.75 4.63 4.43 2yunA17 ASP 21 HB2 0.05 -0.09 0.15 -0.04 2.71 2.78 2yunA17 ASP 21 HB3 0.06 0.07 0.01 -0.04 2.70 2.80 2yunA17 ASP 22 H 0.07 -0.03 -0.20 -0.55 8.40 7.70 2yunA17 ASP 22 HA 0.15 0.03 0.35 -0.75 4.63 4.41 2yunA17 ASP 22 HB2 0.07 -0.07 0.00 -0.04 2.71 2.67 2yunA17 ASP 22 HB3 0.04 0.01 0.01 -0.04 2.70 2.73 2yunA17 GLU 23 H 0.15 0.02 -0.38 -0.55 8.60 7.84 2yunA17 GLU 23 HA 0.32 0.08 0.65 -0.75 4.29 4.58 2yunA17 GLU 23 HB2 0.21 -0.09 0.05 -0.04 2.09 2.22 2yunA17 GLU 23 HB3 0.41 -0.01 0.12 -0.04 1.99 2.47 2yunA17 GLU 23 HG2 0.37 0.08 -0.02 -0.04 2.34 2.73 2yunA17 GLU 23 HG3 0.24 -0.08 -0.02 -0.04 2.34 2.43 2yunA17 LEU 24 H 0.35 0.42 0.29 -0.55 8.37 8.88 2yunA17 LEU 24 HA 0.15 0.17 0.84 -0.75 4.35 4.76 2yunA17 LEU 24 HB2 0.26 -0.15 -0.57 -0.04 1.64 1.13 2yunA17 LEU 24 HB3 0.31 -0.05 -0.30 -0.04 1.64 1.56 2yunA17 LEU 24 HG 0.07 0.04 -0.16 -0.04 1.64 1.55 2yunA17 LEU 24 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 2yunA17 LEU 24 HD23 -0.00 -0.07 -0.15 -0.04 0.89 0.63 2yunA17 ASN 25 H 0.10 0.16 0.10 -0.55 8.53 8.34 2yunA17 ASN 25 HA 0.15 0.05 0.54 -0.75 4.76 4.75 2yunA17 ASN 25 HB2 0.03 -0.04 0.12 -0.04 2.88 2.95 2yunA17 ASN 25 HB3 0.04 -0.02 0.08 -0.04 2.79 2.85 2yunA17 ASN 25 HD21 -0.01 -0.07 0.05 -0.04 7.03 6.96 2yunA17 ASN 25 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 2yunA17 LEU 26 H 0.14 0.74 0.43 -0.55 8.37 9.13 2yunA17 LEU 26 HA 0.00 0.16 0.81 -0.75 4.35 4.57 2yunA17 LEU 26 HB2 0.17 -0.10 0.10 -0.04 1.64 1.77 2yunA17 LEU 26 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2yunA17 LEU 26 HG 0.09 0.08 -0.51 -0.04 1.64 1.26 2yunA17 LEU 26 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.62 2yunA17 LEU 26 HD23 -0.30 0.02 -0.19 -0.04 0.89 0.38 2yunA17 GLU 27 H 0.00 0.21 0.12 -0.55 8.60 8.39 2yunA17 GLU 27 HA 0.04 0.12 0.94 -0.75 4.29 4.63 2yunA17 GLU 27 HB2 0.01 0.02 -0.11 -0.04 2.09 1.97 2yunA17 GLU 27 HB3 -0.00 -0.00 -0.05 -0.04 1.99 1.89 2yunA17 GLU 27 HG2 -0.00 0.17 -0.37 -0.04 2.34 2.09 2yunA17 GLU 27 HG3 0.01 -0.11 0.03 -0.04 2.34 2.22 2yunA17 LYS 28 H 0.02 0.08 0.06 -0.55 8.42 8.02 2yunA17 LYS 28 HA -0.04 0.25 0.21 -0.75 4.32 3.99 2yunA17 LYS 28 HB2 -0.02 -0.08 0.12 -0.04 1.87 1.85 2yunA17 LYS 28 HB3 -0.02 -0.04 0.17 -0.04 1.79 1.86 2yunA17 LYS 28 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.22 2yunA17 LYS 28 HG3 -0.10 0.13 -0.01 -0.04 1.46 1.44 2yunA17 LYS 28 HD2 -0.04 -0.08 0.06 -0.04 1.69 1.59 2yunA17 LYS 28 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.57 2yunA17 LYS 28 HE2 -0.14 0.07 0.22 -0.04 2.99 3.10 2yunA17 LYS 28 HE3 -0.09 -0.10 0.09 -0.04 2.99 2.84 2yunA17 GLY 29 H -0.05 0.65 0.34 -0.55 8.43 8.82 2yunA17 GLY 29 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.70 2yunA17 GLY 29 HA3 -0.03 0.12 0.71 -0.51 4.01 4.30 2yunA17 ASP 30 H -0.03 0.20 0.24 -0.55 8.40 8.27 2yunA17 ASP 30 HA -0.03 0.19 0.97 -0.75 4.63 5.01 2yunA17 ASP 30 HB2 -0.03 0.09 0.22 -0.04 2.71 2.95 2yunA17 ASP 30 HB3 -0.05 0.03 -0.05 -0.04 2.70 2.59 2yunA17 ILE 31 H -0.03 0.18 0.17 -0.55 8.25 8.03 2yunA17 ILE 31 HA -0.02 0.31 0.87 -0.75 4.18 4.59 2yunA17 ILE 31 HB -0.01 0.00 0.17 -0.04 1.89 2.01 2yunA17 ILE 31 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 2yunA17 ILE 31 HG13 -0.00 0.02 -0.00 -0.04 1.21 1.18 2yunA17 ILE 31 HG23 0.01 0.01 -0.06 -0.04 0.93 0.84 2yunA17 ILE 31 HD13 0.00 -0.01 -0.17 -0.04 0.88 0.66 2yunA17 VAL 32 H -0.03 0.54 0.35 -0.55 8.24 8.55 2yunA17 VAL 32 HA -0.09 0.31 1.04 -0.75 4.13 4.65 2yunA17 VAL 32 HB -0.20 -0.06 -0.15 -0.04 2.12 1.67 2yunA17 VAL 32 HG13 -0.33 0.00 -0.50 -0.04 0.97 0.10 2yunA17 VAL 32 HG23 -0.32 -0.01 -0.29 -0.04 0.95 0.29 2yunA17 ILE 33 H -0.03 0.81 0.27 -0.55 8.25 8.74 2yunA17 ILE 33 HA 0.07 0.15 0.66 -0.75 4.18 4.31 2yunA17 ILE 33 HB 0.04 -0.15 0.24 -0.04 1.89 1.98 2yunA17 ILE 33 HG12 0.04 0.00 -0.04 -0.04 1.49 1.46 2yunA17 ILE 33 HG13 0.02 0.06 -0.01 -0.04 1.21 1.24 2yunA17 ILE 33 HG23 0.21 0.03 -0.18 -0.04 0.93 0.95 2yunA17 ILE 33 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 2yunA17 ILE 34 H 0.11 0.61 0.29 -0.55 8.25 8.71 2yunA17 ILE 34 HA 0.21 -0.01 0.33 -0.75 4.18 3.96 2yunA17 ILE 34 HB -0.00 -0.02 0.05 -0.04 1.89 1.87 2yunA17 ILE 34 HG12 0.35 -0.05 -0.24 -0.04 1.49 1.50 2yunA17 ILE 34 HG13 0.20 0.12 -0.26 -0.04 1.21 1.23 2yunA17 ILE 34 HG23 -0.28 -0.02 -0.28 -0.04 0.93 0.31 2yunA17 ILE 34 HD13 0.02 -0.01 -0.32 -0.04 0.88 0.53 2yunA17 HIS 35 H 0.17 0.67 0.50 -0.55 8.41 9.20 2yunA17 HIS 35 HA 0.03 0.19 0.94 -0.75 4.63 5.03 2yunA17 HIS 35 HB2 0.12 0.05 0.02 -0.04 3.26 3.41 2yunA17 HIS 35 HB3 0.25 -0.04 -0.03 -0.04 3.20 3.34 2yunA17 HIS 35 HD2 -0.00 0.13 -0.57 -0.04 6.97 6.49 2yunA17 HIS 35 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.68 2yunA17 GLU 36 H 0.21 0.39 0.31 -0.55 8.60 8.97 2yunA17 GLU 36 HA -0.02 0.16 0.77 -0.75 4.29 4.45 2yunA17 GLU 36 HB2 0.10 -0.03 0.07 -0.04 2.09 2.19 2yunA17 GLU 36 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 2yunA17 GLU 36 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2yunA17 GLU 36 HG3 0.13 0.02 -0.63 -0.04 2.34 1.82 2yunA17 LYS 37 H -0.13 0.24 0.02 -0.55 8.42 7.99 2yunA17 LYS 37 HA -0.18 0.21 0.93 -0.75 4.32 4.52 2yunA17 LYS 37 HB2 -0.43 0.04 0.17 -0.04 1.87 1.62 2yunA17 LYS 37 HB3 -0.86 0.03 0.07 -0.04 1.79 0.99 2yunA17 LYS 37 HG2 -1.40 0.01 -0.18 -0.04 1.46 -0.16 2yunA17 LYS 37 HG3 -0.55 -0.09 -0.41 -0.04 1.46 0.37 2yunA17 LYS 37 HD2 -2.19 0.02 -0.06 -0.04 1.69 -0.58 2yunA17 LYS 37 HD3 -1.53 0.01 -0.13 -0.04 1.68 -0.01 2yunA17 LYS 37 HE2 -0.40 0.01 -0.09 -0.04 2.99 2.46 2yunA17 LYS 37 HE3 -0.41 -0.01 -0.03 -0.04 2.99 2.50 2yunA17 LYS 38 H 0.02 0.20 -0.14 -0.55 8.42 7.96 2yunA17 LYS 38 HA 0.02 0.23 0.84 -0.75 4.32 4.66 2yunA17 LYS 38 HB2 0.01 0.03 0.18 -0.04 1.87 2.05 2yunA17 LYS 38 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 2yunA17 LYS 38 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 2yunA17 LYS 38 HG3 0.00 0.02 0.07 -0.04 1.46 1.50 2yunA17 LYS 38 HD2 -0.00 -0.16 -0.08 -0.04 1.69 1.41 2yunA17 LYS 38 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 2yunA17 LYS 38 HE2 -0.02 0.02 0.00 -0.04 2.99 2.96 2yunA17 LYS 38 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 2yunA17 GLU 39 H 0.14 0.38 -0.35 -0.55 8.60 8.22 2yunA17 GLU 39 HA 0.16 0.16 0.53 -0.75 4.29 4.37 2yunA17 GLU 39 HB2 0.35 0.27 -0.09 -0.04 2.09 2.58 2yunA17 GLU 39 HB3 0.49 -0.40 0.19 -0.04 1.99 2.23 2yunA17 GLU 39 HG2 0.13 0.17 -0.14 -0.04 2.34 2.45 2yunA17 GLU 39 HG3 0.19 -0.05 0.04 -0.04 2.34 2.48 2yunA17 GLU 40 H 0.26 0.12 0.17 -0.55 8.60 8.61 2yunA17 GLU 40 HA 0.11 0.22 0.62 -0.75 4.29 4.49 2yunA17 GLU 40 HB2 0.11 -0.06 0.13 -0.04 2.09 2.22 2yunA17 GLU 40 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 2yunA17 GLU 40 HG2 0.09 0.06 -0.01 -0.04 2.34 2.43 2yunA17 GLU 40 HG3 0.12 -0.02 0.06 -0.04 2.34 2.47 2yunA17 GLY 41 H 0.03 -0.06 0.08 -0.55 8.43 7.93 2yunA17 GLY 41 HA2 -0.23 0.23 0.67 -0.51 4.01 4.18 2yunA17 GLY 41 HA3 -0.39 0.03 0.34 -0.51 4.01 3.48 2yunA17 TRP 42 H 0.23 -0.08 -0.03 -0.55 7.97 7.54 2yunA17 TRP 42 HA -0.03 0.25 0.84 -0.75 4.62 4.93 2yunA17 TRP 42 HB2 0.07 -0.03 0.14 -0.04 3.23 3.36 2yunA17 TRP 42 HB3 0.05 0.10 -0.01 -0.04 3.23 3.32 2yunA17 TRP 42 HD1 0.02 -0.17 0.09 -0.04 7.22 7.12 2yunA17 TRP 42 HE1 -0.01 0.04 -0.01 -0.04 10.20 10.18 2yunA17 TRP 42 HE3 -0.03 0.05 -0.13 -0.04 7.59 7.44 2yunA17 TRP 42 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.37 2yunA17 TRP 42 HZ3 -0.01 0.01 -0.09 -0.04 7.13 7.00 2yunA17 TRP 42 HH2 -0.01 0.02 -0.04 -0.04 7.19 7.12 2yunA17 TRP 43 H -0.02 0.67 0.23 -0.55 7.97 8.30 2yunA17 TRP 43 HA -0.09 0.15 0.89 -0.75 4.62 4.81 2yunA17 TRP 43 HB2 -0.59 0.10 -0.08 -0.04 3.23 2.61 2yunA17 TRP 43 HB3 -0.33 0.02 -0.12 -0.04 3.23 2.76 2yunA17 TRP 43 HD1 -0.02 -0.12 -0.81 -0.04 7.22 6.23 2yunA17 TRP 43 HE1 0.01 0.09 -0.18 -0.04 10.20 10.08 2yunA17 TRP 43 HE3 0.32 0.01 -0.22 -0.04 7.59 7.66 2yunA17 TRP 43 HZ2 0.04 0.03 -0.04 -0.04 7.44 7.42 2yunA17 TRP 43 HZ3 0.11 0.01 -0.22 -0.04 7.13 6.98 2yunA17 TRP 43 HH2 0.06 -0.04 -0.03 -0.04 7.19 7.14 2yunA17 PHE 44 H 0.03 0.52 0.35 -0.55 8.34 8.68 2yunA17 PHE 44 HA -0.30 0.35 1.10 -0.75 4.62 5.01 2yunA17 PHE 44 HB2 -0.22 0.00 -0.05 -0.04 3.15 2.84 2yunA17 PHE 44 HB3 -0.08 -0.04 0.22 -0.04 3.06 3.12 2yunA17 PHE 44 HD2 -0.38 -0.05 -0.17 -0.04 7.28 6.63 2yunA17 PHE 44 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 2yunA17 PHE 44 HZ -0.04 0.01 -0.08 -0.04 7.32 7.16 2yunA17 GLY 45 H -0.55 0.60 0.35 -0.55 8.43 8.28 2yunA17 GLY 45 HA2 -0.79 0.02 0.44 -0.51 4.01 3.17 2yunA17 GLY 45 HA3 -0.00 0.20 0.38 -0.51 4.01 4.08 2yunA17 SER 46 H -0.31 0.39 0.20 -0.55 8.46 8.20 2yunA17 SER 46 HA -0.17 0.43 0.91 -0.75 4.49 4.90 2yunA17 SER 46 HB2 -0.25 -0.00 -0.17 -0.04 3.95 3.49 2yunA17 SER 46 HB3 -0.11 0.04 -0.02 -0.04 3.93 3.80 2yunA17 LEU 47 H -0.09 0.47 0.21 -0.55 8.37 8.41 2yunA17 LEU 47 HA -0.11 0.17 0.74 -0.75 4.35 4.39 2yunA17 LEU 47 HB2 -0.14 0.06 0.02 -0.04 1.64 1.54 2yunA17 LEU 47 HB3 -0.06 -0.03 0.23 -0.04 1.64 1.73 2yunA17 LEU 47 HG -0.04 -0.05 -0.09 -0.04 1.64 1.42 2yunA17 LEU 47 HD13 -0.06 0.03 -0.20 -0.04 0.93 0.66 2yunA17 LEU 47 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 2yunA17 ASN 48 H -0.04 0.12 0.11 -0.55 8.53 8.17 2yunA17 ASN 48 HA -0.02 0.30 0.90 -0.75 4.76 5.19 2yunA17 ASN 48 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.90 2yunA17 ASN 48 HB3 -0.01 0.03 0.24 -0.04 2.79 3.00 2yunA17 ASN 48 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2yunA17 ASN 48 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 2yunA17 GLY 49 H -0.03 0.15 -0.34 -0.55 8.43 7.67 2yunA17 GLY 49 HA2 -0.01 0.04 0.24 -0.51 4.01 3.76 2yunA17 GLY 49 HA3 -0.01 0.25 0.81 -0.51 4.01 4.55 2yunA17 LYS 50 H -0.03 -0.09 -0.10 -0.55 8.42 7.64 2yunA17 LYS 50 HA -0.01 0.22 0.98 -0.75 4.32 4.75 2yunA17 LYS 50 HB2 -0.01 -0.12 0.05 -0.04 1.87 1.75 2yunA17 LYS 50 HB3 0.00 0.14 -0.01 -0.04 1.79 1.88 2yunA17 LYS 50 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 2yunA17 LYS 50 HG3 0.00 0.01 -0.22 -0.04 1.46 1.21 2yunA17 LYS 50 HD2 0.01 0.00 -0.03 -0.04 1.69 1.64 2yunA17 LYS 50 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2yunA17 LYS 50 HE2 0.03 0.10 0.01 -0.04 2.99 3.09 2yunA17 LYS 50 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2yunA17 LYS 51 H -0.03 0.16 0.13 -0.55 8.42 8.12 2yunA17 LYS 51 HA -0.25 0.24 0.62 -0.75 4.32 4.17 2yunA17 LYS 51 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 2yunA17 LYS 51 HB3 -0.22 0.03 -0.07 -0.04 1.79 1.49 2yunA17 LYS 51 HG2 -0.60 -0.05 -0.36 -0.04 1.46 0.41 2yunA17 LYS 51 HG3 -0.19 -0.03 -0.15 -0.04 1.46 1.05 2yunA17 LYS 51 HD2 0.03 0.01 -0.08 -0.04 1.69 1.62 2yunA17 LYS 51 HD3 -0.46 0.01 -0.08 -0.04 1.68 1.11 2yunA17 LYS 51 HE2 0.10 0.00 -0.05 -0.04 2.99 3.00 2yunA17 LYS 51 HE3 0.07 0.00 -0.04 -0.04 2.99 2.98 2yunA17 GLY 52 H -0.43 0.35 0.32 -0.55 8.43 8.12 2yunA17 GLY 52 HA2 0.16 0.04 0.35 -0.51 4.01 4.04 2yunA17 GLY 52 HA3 0.11 0.25 0.33 -0.51 4.01 4.19 2yunA17 HIS 53 H 0.33 0.62 0.29 -0.55 8.41 9.10 2yunA17 HIS 53 HA 0.11 0.26 0.91 -0.75 4.63 5.15 2yunA17 HIS 53 HB2 0.19 -0.00 0.07 -0.04 3.26 3.48 2yunA17 HIS 53 HB3 0.24 -0.05 -0.03 -0.04 3.20 3.32 2yunA17 HIS 53 HD2 0.13 0.01 -0.18 -0.04 6.97 6.88 2yunA17 HIS 53 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.63 2yunA17 PHE 54 H -0.32 0.75 0.37 -0.55 8.34 8.59 2yunA17 PHE 54 HA -0.16 0.09 0.77 -0.75 4.62 4.57 2yunA17 PHE 54 HB2 -0.16 0.04 -0.03 -0.04 3.15 2.95 2yunA17 PHE 54 HB3 0.01 0.09 -0.21 -0.04 3.06 2.91 2yunA17 PHE 54 HD2 -0.04 0.12 -0.41 -0.04 7.28 6.91 2yunA17 PHE 54 HE2 0.14 -0.04 -0.32 -0.04 7.38 7.12 2yunA17 PHE 54 HZ 0.21 -0.02 -0.49 -0.04 7.32 6.98 2yunA17 PRO 55 HA -0.56 0.26 0.64 -0.51 4.44 4.27 2yunA17 PRO 55 HB2 -0.47 -0.08 -0.02 -0.04 2.28 1.67 2yunA17 PRO 55 HB3 -0.79 0.04 0.11 -0.04 2.02 1.33 2yunA17 PRO 55 HG2 -1.03 0.02 0.08 -0.04 2.03 1.07 2yunA17 PRO 55 HG3 -2.17 0.05 0.06 -0.04 2.03 -0.07 2yunA17 PRO 55 HD2 -0.74 0.17 0.21 -0.04 3.68 3.28 2yunA17 PRO 55 HD3 -1.42 0.11 0.17 -0.04 3.65 2.47 2yunA17 ALA 56 H -0.51 0.61 0.40 -0.55 8.40 8.34 2yunA17 ALA 56 HA -0.89 0.11 0.48 -0.75 4.34 3.29 2yunA17 ALA 56 HB3 -1.34 0.00 0.05 -0.04 1.41 0.09 2yunA17 ALA 57 H -0.30 0.06 0.10 -0.55 8.40 7.71 2yunA17 ALA 57 HA -0.15 0.10 0.32 -0.75 4.34 3.86 2yunA17 ALA 57 HB3 -0.12 -0.00 0.06 -0.04 1.41 1.30 2yunA17 TYR 58 H 0.05 -0.05 -1.17 -0.55 8.29 6.57 2yunA17 TYR 58 HA 0.14 0.05 0.55 -0.75 4.56 4.54 2yunA17 TYR 58 HB2 -0.14 0.21 0.00 -0.04 3.06 3.09 2yunA17 TYR 58 HB3 0.03 0.04 -0.04 -0.04 2.98 2.96 2yunA17 TYR 58 HD2 -0.02 0.05 -0.26 -0.04 7.15 6.88 2yunA17 TYR 58 HE2 0.04 0.05 -0.12 -0.04 6.85 6.77 2yunA17 VAL 59 H -0.07 0.36 0.07 -0.55 8.24 8.05 2yunA17 VAL 59 HA -0.00 0.16 0.94 -0.75 4.13 4.47 2yunA17 VAL 59 HB 0.02 -0.09 -0.29 -0.04 2.12 1.72 2yunA17 VAL 59 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.61 2yunA17 VAL 59 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 2yunA17 GLU 60 H 0.01 0.46 0.25 -0.55 8.60 8.77 2yunA17 GLU 60 HA -0.01 0.16 0.98 -0.75 4.29 4.66 2yunA17 GLU 60 HB2 -0.01 0.05 -0.04 -0.04 2.09 2.05 2yunA17 GLU 60 HB3 0.00 -0.03 0.17 -0.04 1.99 2.09 2yunA17 GLU 60 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.25 2yunA17 GLU 60 HG3 0.05 0.26 -0.28 -0.04 2.34 2.32 2yunA17 GLU 61 H 0.19 0.13 0.12 -0.55 8.60 8.49 2yunA17 GLU 61 HA 0.26 0.21 0.59 -0.75 4.29 4.60 2yunA17 GLU 61 HB2 0.42 -0.04 0.14 -0.04 2.09 2.57 2yunA17 GLU 61 HB3 0.17 -0.02 0.04 -0.04 1.99 2.14 2yunA17 GLU 61 HG2 0.12 0.14 0.11 -0.04 2.34 2.66 2yunA17 GLU 61 HG3 0.16 -0.04 0.05 -0.04 2.34 2.47 2yunA17 LEU 62 H 0.11 0.58 0.19 -0.55 8.37 8.71 2yunA17 LEU 62 HA 0.05 0.19 0.91 -0.75 4.35 4.75 2yunA17 LEU 62 HB2 0.05 -0.11 -0.14 -0.04 1.64 1.39 2yunA17 LEU 62 HB3 0.03 0.09 -0.00 -0.04 1.64 1.72 2yunA17 LEU 62 HG 0.05 0.19 -0.23 -0.04 1.64 1.60 2yunA17 LEU 62 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 2yunA17 LEU 62 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2yunA17 PRO 63 HA 0.02 0.02 0.43 -0.51 4.44 4.41 2yunA17 PRO 63 HB2 0.01 0.10 0.00 -0.04 2.28 2.36 2yunA17 PRO 63 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 2yunA17 PRO 63 HG2 0.02 0.07 0.00 -0.04 2.03 2.08 2yunA17 PRO 63 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 2yunA17 PRO 63 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2yunA17 PRO 63 HD3 0.03 0.15 0.16 -0.04 3.65 3.95 2yunA17 SER 64 H 0.01 0.05 0.15 -0.55 8.46 8.13 2yunA17 SER 64 HA 0.01 -0.02 0.40 -0.75 4.49 4.12 2yunA17 SER 64 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 2yunA17 SER 64 HB3 0.01 -0.03 0.12 -0.04 3.93 3.98 2yunA17 ASN 65 H 0.01 0.02 0.18 -0.55 8.53 8.20 2yunA17 ASN 65 HA 0.01 0.18 0.81 -0.75 4.76 5.00 2yunA17 ASN 65 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 2yunA17 ASN 65 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 2yunA17 ASN 65 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 2yunA17 ASN 65 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.62 2yunA17 ALA 66 H 0.00 0.09 0.12 -0.55 8.40 8.07 2yunA17 ALA 66 HA 0.00 0.09 0.52 -0.75 4.34 4.21 2yunA17 ALA 66 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 2yunA17 GLY 67 H 0.00 0.08 0.10 -0.55 8.43 8.07 2yunA17 GLY 67 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2yunA17 GLY 67 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 2yunA17 ASN 68 H 0.00 0.06 0.14 -0.55 8.53 8.19 2yunA17 ASN 68 HA 0.00 0.11 0.39 -0.75 4.76 4.50 2yunA17 ASN 68 HB2 0.01 -0.07 0.16 -0.04 2.88 2.94 2yunA17 ASN 68 HB3 0.00 0.03 -0.02 -0.04 2.79 2.76 2yunA17 ASN 68 HD21 0.01 -0.04 0.05 -0.04 7.03 7.00 2yunA17 ASN 68 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 2yunA17 THR 69 H 0.00 0.09 -0.13 -0.55 8.28 7.69 2yunA17 THR 69 HA 0.00 0.19 0.73 -0.75 4.39 4.55 2yunA17 THR 69 HB 0.00 -0.05 -0.08 -0.04 4.32 4.16 2yunA17 THR 69 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.08 2yunA17 ALA 70 H 0.00 0.18 0.05 -0.55 8.40 8.08 2yunA17 ALA 70 HA 0.00 0.07 0.55 -0.75 4.34 4.22 2yunA17 ALA 70 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2yunA17 THR 71 H 0.00 0.23 0.24 -0.55 8.28 8.20 2yunA17 THR 71 HA 0.00 0.13 0.85 -0.75 4.39 4.62 2yunA17 THR 71 HB 0.00 -0.01 -0.04 -0.04 4.32 4.23 2yunA17 THR 71 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2yunA17 LYS 72 H 0.00 0.19 0.18 -0.55 8.42 8.23 2yunA17 LYS 72 HA 0.00 0.23 0.87 -0.75 4.32 4.67 2yunA17 LYS 72 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.81 2yunA17 LYS 72 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 2yunA17 LYS 72 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.32 2yunA17 LYS 72 HG3 0.00 0.14 -0.31 -0.04 1.46 1.25 2yunA17 LYS 72 HD2 0.00 0.01 -0.36 -0.04 1.69 1.30 2yunA17 LYS 72 HD3 0.00 -0.07 -0.23 -0.04 1.68 1.34 2yunA17 LYS 72 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2yunA17 LYS 72 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2yunA17 ALA 73 H 0.00 0.21 -0.01 -0.55 8.40 8.05 2yunA17 ALA 73 HA 0.00 -0.01 0.47 -0.75 4.34 4.05 2yunA17 ALA 73 HB3 0.00 0.04 -0.18 -0.04 1.41 1.23 2yunA17 SER 74 H 0.00 0.12 0.10 -0.55 8.46 8.14 2yunA17 SER 74 HA 0.00 0.05 0.40 -0.75 4.49 4.19 2yunA17 SER 74 HB2 0.00 -0.01 0.13 -0.04 3.95 4.02 2yunA17 SER 74 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 2yunA17 GLY 75 H 0.00 0.04 -0.08 -0.55 8.43 7.84 2yunA17 GLY 75 HA2 0.00 0.24 0.92 -0.51 4.01 4.66 2yunA17 GLY 75 HA3 0.00 -0.02 0.24 -0.51 4.01 3.72 2yunA17 PRO 76 HA 0.00 0.06 0.37 -0.51 4.44 4.37 2yunA17 PRO 76 HB2 0.00 0.07 0.06 -0.04 2.28 2.37 2yunA17 PRO 76 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2yunA17 PRO 76 HG2 0.00 0.06 -0.01 -0.04 2.03 2.04 2yunA17 PRO 76 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2yunA17 PRO 76 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 2yunA17 PRO 76 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 2yunA17 SER 77 H 0.00 0.07 0.12 -0.55 8.46 8.10 2yunA17 SER 77 HA 0.00 -0.00 0.38 -0.75 4.49 4.12 2yunA17 SER 77 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2yunA17 SER 77 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 2yunA17 SER 78 H 0.00 0.09 0.20 -0.55 8.46 8.21 2yunA17 SER 78 HA 0.00 0.20 0.88 -0.75 4.49 4.82 2yunA17 SER 78 HB2 0.00 -0.12 0.10 -0.04 3.95 3.89 2yunA17 SER 78 HB3 0.00 0.13 -0.04 -0.04 3.93 3.99 2yunA17 GLY 79 H 0.00 0.11 0.05 -0.55 8.43 8.05 2yunA17 GLY 79 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 2yunA17 GLY 79 HA3 0.00 0.23 0.62 -0.51 4.01 4.35