============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 25 0.840 -6.097 7.918 4.721 -99.200 -91.000 HIS 31 0.900 12.744 7.215 6.259 -99.200 -91.000 HIS 35 0.900 13.310 -5.053 -1.671 -99.200 -91.000 HIS 43 0.900 7.647 -6.173 7.957 -99.200 -91.000 TYR 61 0.840 -4.458 -3.579 -8.305 -99.200 -91.000 PHE 65 1.000 -7.969 3.022 -15.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v66A20 MET 1 HA -0.01 -0.05 0.21 -0.75 4.52 3.91 1v66A20 MET 1 HB3 -0.01 0.00 0.05 -0.04 2.03 2.04 1v66A20 MET 1 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 1v66A20 MET 1 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.00 1v66A20 MET 1 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.12 1v66A20 MET 1 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 1v66A20 ALA 2 H -0.01 0.33 0.19 -0.55 8.40 8.36 1v66A20 ALA 2 HA -0.02 0.07 0.38 -0.75 4.34 4.02 1v66A20 ALA 2 HB3 -0.03 0.02 -0.11 -0.04 1.41 1.25 1v66A20 ASP 3 H -0.02 -0.13 0.16 -0.55 8.40 7.87 1v66A20 ASP 3 HA -0.01 0.34 1.05 -0.75 4.63 5.26 1v66A20 ASP 3 HB3 -0.01 0.02 0.11 -0.04 2.70 2.79 1v66A20 ASP 3 HB2 -0.01 -0.08 0.17 -0.04 2.71 2.75 1v66A20 SER 4 H -0.01 -0.06 0.22 -0.55 8.46 8.07 1v66A20 SER 4 HA -0.01 0.10 0.40 -0.75 4.49 4.23 1v66A20 SER 4 HB3 -0.00 -0.02 -0.10 -0.04 3.93 3.76 1v66A20 SER 4 HB2 -0.00 0.24 0.11 -0.04 3.95 4.26 1v66A20 ALA 5 H -0.02 -0.19 0.27 -0.55 8.40 7.92 1v66A20 ALA 5 HA -0.01 0.34 0.99 -0.75 4.34 4.92 1v66A20 ALA 5 HB3 -0.01 0.05 0.06 -0.04 1.41 1.46 1v66A20 GLU 6 H -0.03 -0.04 0.24 -0.55 8.60 8.22 1v66A20 GLU 6 HA -0.04 0.16 0.45 -0.75 4.29 4.10 1v66A20 GLU 6 HB3 -0.05 -0.11 0.18 -0.04 1.99 1.97 1v66A20 GLU 6 HG3 -0.15 -0.05 -0.09 -0.04 2.34 2.01 1v66A20 GLU 6 HB2 -0.05 0.09 0.15 -0.04 2.09 2.24 1v66A20 GLU 6 HG2 -0.12 0.04 -0.21 -0.04 2.34 2.01 1v66A20 LEU 7 H -0.04 -0.02 -0.22 -0.55 8.37 7.55 1v66A20 LEU 7 HA -0.07 0.13 0.31 -0.75 4.35 3.96 1v66A20 LEU 7 HB3 -0.02 0.10 -0.00 -0.04 1.64 1.68 1v66A20 LEU 7 HG -0.04 -0.19 -0.06 -0.04 1.64 1.31 1v66A20 LEU 7 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1v66A20 LEU 7 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.79 1v66A20 LEU 7 HB2 -0.02 0.03 -0.11 -0.04 1.64 1.50 1v66A20 LYS 8 H -0.02 0.06 -0.65 -0.55 8.42 7.26 1v66A20 LYS 8 HA -0.01 0.11 0.39 -0.75 4.32 4.05 1v66A20 LYS 8 HB3 -0.01 0.05 0.04 -0.04 1.79 1.82 1v66A20 LYS 8 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 1v66A20 LYS 8 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1v66A20 LYS 8 HE3 0.00 -0.13 -0.06 -0.04 2.99 2.77 1v66A20 LYS 8 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1v66A20 LYS 8 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 1v66A20 LYS 8 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 1v66A20 LYS 8 HE2 0.02 0.06 0.04 -0.04 2.99 3.06 1v66A20 GLN 9 H -0.02 0.38 -0.02 -0.55 8.47 8.27 1v66A20 GLN 9 HA 0.00 0.06 0.37 -0.75 4.36 4.03 1v66A20 GLN 9 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.98 1v66A20 GLN 9 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 1v66A20 GLN 9 HE21 0.02 0.00 0.05 -0.04 6.97 7.00 1v66A20 GLN 9 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1v66A20 GLN 9 HB2 -0.02 -0.02 0.17 -0.04 2.15 2.24 1v66A20 GLN 9 HG2 0.00 -0.00 0.03 -0.04 2.40 2.39 1v66A20 MET 10 H -0.06 0.65 -0.19 -0.55 8.47 8.33 1v66A20 MET 10 HA 0.16 0.08 0.40 -0.75 4.52 4.41 1v66A20 MET 10 HB3 -0.28 -0.00 -0.07 -0.04 2.03 1.63 1v66A20 MET 10 HG3 -0.26 0.08 0.02 -0.04 2.56 2.36 1v66A20 MET 10 HE3 -0.52 -0.00 -0.16 -0.04 2.10 1.37 1v66A20 MET 10 HB2 -0.14 -0.01 0.08 -0.04 2.15 2.04 1v66A20 MET 10 HG2 -1.05 0.00 -0.03 -0.04 2.63 1.51 1v66A20 VAL 11 H 0.01 0.68 -0.14 -0.55 8.24 8.24 1v66A20 VAL 11 HA 0.06 -0.05 0.37 -0.75 4.13 3.75 1v66A20 VAL 11 HB 0.01 0.15 0.20 -0.04 2.12 2.43 1v66A20 VAL 11 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.70 1v66A20 VAL 11 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.91 1v66A20 MET 12 H 0.02 0.41 -0.52 -0.55 8.47 7.83 1v66A20 MET 12 HA -0.02 -0.04 0.30 -0.75 4.52 4.02 1v66A20 MET 12 HB3 -0.01 -0.09 0.07 -0.04 2.03 1.96 1v66A20 MET 12 HG3 -0.01 -0.03 -0.06 -0.04 2.56 2.41 1v66A20 MET 12 HE3 -0.03 -0.02 -0.05 -0.04 2.10 1.96 1v66A20 MET 12 HB2 0.01 0.28 0.10 -0.04 2.15 2.50 1v66A20 MET 12 HG2 -0.03 -0.03 -0.02 -0.04 2.63 2.51 1v66A20 SER 13 H 0.08 0.45 -0.78 -0.55 8.46 7.67 1v66A20 SER 13 HA 0.01 0.08 0.83 -0.75 4.49 4.65 1v66A20 SER 13 HB3 0.06 -0.01 0.08 -0.04 3.93 4.03 1v66A20 SER 13 HB2 0.16 0.01 0.12 -0.04 3.95 4.20 1v66A20 LEU 14 H 0.08 0.24 0.09 -0.55 8.37 8.24 1v66A20 LEU 14 HA -0.00 -0.01 0.30 -0.75 4.35 3.88 1v66A20 LEU 14 HB3 0.02 -0.14 -0.01 -0.04 1.64 1.47 1v66A20 LEU 14 HG 0.08 -0.03 -0.04 -0.04 1.64 1.62 1v66A20 LEU 14 HD13 0.05 -0.04 -0.19 -0.04 0.93 0.71 1v66A20 LEU 14 HD23 0.20 0.06 -0.06 -0.04 0.89 1.05 1v66A20 LEU 14 HB2 0.04 0.16 0.08 -0.04 1.64 1.88 1v66A20 ARG 15 H -0.01 0.02 0.18 -0.55 8.46 8.09 1v66A20 ARG 15 HA -0.02 0.37 0.82 -0.75 4.34 4.76 1v66A20 ARG 15 HB3 -0.02 -0.22 0.12 -0.04 1.80 1.64 1v66A20 ARG 15 HG3 -0.03 0.03 0.06 -0.04 1.67 1.69 1v66A20 ARG 15 HD3 -0.02 0.12 0.12 -0.04 3.22 3.40 1v66A20 ARG 15 HB2 -0.03 0.04 0.15 -0.04 1.90 2.02 1v66A20 ARG 15 HG2 -0.03 0.22 0.01 -0.04 1.67 1.83 1v66A20 ARG 15 HD2 -0.02 -0.23 0.16 -0.04 3.22 3.09 1v66A20 VAL 16 H -0.01 0.22 0.17 -0.55 8.24 8.07 1v66A20 VAL 16 HA 0.00 0.12 0.34 -0.75 4.13 3.83 1v66A20 VAL 16 HB -0.00 -0.01 0.16 -0.04 2.12 2.23 1v66A20 VAL 16 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 1v66A20 VAL 16 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1v66A20 SER 17 H -0.01 0.11 -0.13 -0.55 8.46 7.88 1v66A20 SER 17 HA 0.00 0.11 0.34 -0.75 4.49 4.19 1v66A20 SER 17 HB3 -0.01 0.09 -0.09 -0.04 3.93 3.88 1v66A20 SER 17 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 1v66A20 GLU 18 H -0.01 0.03 -0.37 -0.55 8.60 7.71 1v66A20 GLU 18 HA -0.00 0.10 0.45 -0.75 4.29 4.09 1v66A20 GLU 18 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1v66A20 GLU 18 HG3 -0.02 0.10 0.05 -0.04 2.34 2.43 1v66A20 GLU 18 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 1v66A20 GLU 18 HG2 -0.02 -0.13 0.06 -0.04 2.34 2.20 1v66A20 LEU 19 H 0.01 0.83 -0.05 -0.55 8.37 8.61 1v66A20 LEU 19 HA 0.03 0.04 0.38 -0.75 4.35 4.05 1v66A20 LEU 19 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.49 1v66A20 LEU 19 HG 0.01 -0.06 -0.17 -0.04 1.64 1.38 1v66A20 LEU 19 HD13 -0.00 0.01 -0.65 -0.04 0.93 0.24 1v66A20 LEU 19 HD23 0.00 0.03 -0.17 -0.04 0.89 0.71 1v66A20 LEU 19 HB2 0.01 -0.02 0.01 -0.04 1.64 1.60 1v66A20 GLN 20 H 0.02 0.70 -0.26 -0.55 8.47 8.38 1v66A20 GLN 20 HA 0.03 -0.01 0.32 -0.75 4.36 3.95 1v66A20 GLN 20 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.96 1v66A20 GLN 20 HG3 0.02 0.05 -0.16 -0.04 2.39 2.26 1v66A20 GLN 20 HE21 0.03 -0.07 -0.14 -0.04 6.97 6.74 1v66A20 GLN 20 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 1v66A20 GLN 20 HB2 0.02 0.16 0.15 -0.04 2.15 2.44 1v66A20 GLN 20 HG2 0.03 -0.09 -0.05 -0.04 2.40 2.25 1v66A20 VAL 21 H 0.02 0.36 -0.43 -0.55 8.24 7.64 1v66A20 VAL 21 HA 0.05 0.03 0.43 -0.75 4.13 3.88 1v66A20 VAL 21 HB 0.00 0.11 0.17 -0.04 2.12 2.36 1v66A20 VAL 21 HG13 -0.00 0.04 -0.14 -0.04 0.97 0.83 1v66A20 VAL 21 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.88 1v66A20 LEU 22 H 0.05 0.34 -0.25 -0.55 8.37 7.96 1v66A20 LEU 22 HA 0.13 -0.00 0.34 -0.75 4.35 4.06 1v66A20 LEU 22 HB3 0.06 -0.04 -0.00 -0.04 1.64 1.62 1v66A20 LEU 22 HG 0.04 0.24 0.12 -0.04 1.64 1.99 1v66A20 LEU 22 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 1v66A20 LEU 22 HD23 0.05 -0.03 -0.12 -0.04 0.89 0.76 1v66A20 LEU 22 HB2 0.05 0.13 0.10 -0.04 1.64 1.88 1v66A20 LEU 23 H 0.06 0.46 -0.23 -0.55 8.37 8.11 1v66A20 LEU 23 HA 0.04 0.01 0.41 -0.75 4.35 4.07 1v66A20 LEU 23 HB3 0.05 0.01 -0.32 -0.04 1.64 1.34 1v66A20 LEU 23 HG 0.04 0.28 -0.03 -0.04 1.64 1.89 1v66A20 LEU 23 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.79 1v66A20 LEU 23 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.67 1v66A20 LEU 23 HB2 0.05 0.01 -0.16 -0.04 1.64 1.49 1v66A20 GLY 24 H 0.06 0.87 0.00 -0.55 8.43 8.82 1v66A20 GLY 24 HA2 0.05 0.09 0.29 -0.51 4.01 3.93 1v66A20 GLY 24 HA3 0.06 -0.02 0.31 -0.51 4.01 3.86 1v66A20 TYR 25 H 0.18 0.92 -0.17 -0.55 8.29 8.68 1v66A20 TYR 25 HA 0.01 0.01 0.46 -0.75 4.56 4.28 1v66A20 TYR 25 HB3 0.01 0.07 0.07 -0.04 2.98 3.09 1v66A20 TYR 25 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1v66A20 TYR 25 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.67 1v66A20 TYR 25 HB2 0.01 -0.04 0.11 -0.04 3.06 3.10 1v66A20 ALA 26 H 0.07 0.31 -0.54 -0.55 8.40 7.69 1v66A20 ALA 26 HA -0.16 0.02 0.65 -0.75 4.34 4.10 1v66A20 ALA 26 HB3 0.00 -0.03 0.18 -0.04 1.41 1.53 1v66A20 GLY 27 H 0.00 0.26 -0.85 -0.55 8.43 7.29 1v66A20 GLY 27 HA2 -0.00 0.00 0.30 -0.51 4.01 3.81 1v66A20 GLY 27 HA3 -0.02 0.00 0.50 -0.51 4.01 3.99 1v66A20 ARG 28 H 0.01 0.23 -0.73 -0.55 8.46 7.41 1v66A20 ARG 28 HA 0.02 -0.08 0.29 -0.75 4.34 3.81 1v66A20 ARG 28 HB3 0.04 0.02 -0.08 -0.04 1.80 1.73 1v66A20 ARG 28 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.62 1v66A20 ARG 28 HD3 0.03 -0.05 0.03 -0.04 3.22 3.20 1v66A20 ARG 28 HB2 0.03 -0.06 0.01 -0.04 1.90 1.84 1v66A20 ARG 28 HG2 0.01 0.13 0.05 -0.04 1.67 1.82 1v66A20 ARG 28 HD2 0.03 0.00 0.01 -0.04 3.22 3.21 1v66A20 ASN 29 H 0.03 0.01 0.13 -0.55 8.53 8.16 1v66A20 ASN 29 HA 0.02 0.16 0.43 -0.75 4.76 4.61 1v66A20 ASN 29 HB3 0.04 -0.05 0.00 -0.04 2.79 2.74 1v66A20 ASN 29 HD21 -0.19 -0.01 -0.05 -0.04 7.03 6.75 1v66A20 ASN 29 HD22 -0.26 -0.01 -0.07 -0.04 7.74 7.35 1v66A20 ASN 29 HB2 -0.01 0.03 0.10 -0.04 2.88 2.96 1v66A20 LYS 30 H 0.06 0.21 0.09 -0.55 8.42 8.22 1v66A20 LYS 30 HA 0.10 0.15 0.87 -0.75 4.32 4.68 1v66A20 LYS 30 HB3 0.05 0.08 -0.11 -0.04 1.79 1.78 1v66A20 LYS 30 HG3 0.04 -0.06 0.05 -0.04 1.46 1.45 1v66A20 LYS 30 HD3 0.04 0.07 0.02 -0.04 1.68 1.77 1v66A20 LYS 30 HE3 0.04 0.08 -0.02 -0.04 2.99 3.05 1v66A20 LYS 30 HB2 0.05 -0.07 -0.03 -0.04 1.87 1.78 1v66A20 LYS 30 HG2 0.05 -0.03 0.24 -0.04 1.46 1.68 1v66A20 LYS 30 HD2 0.05 0.09 0.09 -0.04 1.69 1.88 1v66A20 LYS 30 HE2 0.03 -0.09 0.00 -0.04 2.99 2.89 1v66A20 HIS 31 H 0.13 0.28 -0.03 -0.55 8.41 8.24 1v66A20 HIS 31 HA 0.01 0.06 0.52 -0.75 4.63 4.47 1v66A20 HIS 31 HB3 0.01 0.11 -0.34 -0.04 3.20 2.93 1v66A20 HIS 31 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 1v66A20 HIS 31 HE1 0.01 0.02 -0.05 -0.04 7.75 7.70 1v66A20 HIS 31 HB2 0.01 -0.01 0.06 -0.04 3.26 3.29 1v66A20 GLY 32 H -0.01 0.23 0.14 -0.55 8.43 8.25 1v66A20 GLY 32 HA2 -0.10 0.05 0.30 -0.51 4.01 3.74 1v66A20 GLY 32 HA3 -0.17 0.19 0.88 -0.51 4.01 4.40 1v66A20 ARG 33 H -0.04 0.12 0.17 -0.55 8.46 8.16 1v66A20 ARG 33 HA -0.00 0.23 0.64 -0.75 4.34 4.46 1v66A20 ARG 33 HB3 0.04 -0.17 0.11 -0.04 1.80 1.74 1v66A20 ARG 33 HG3 -0.00 0.05 0.03 -0.04 1.67 1.71 1v66A20 ARG 33 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 1v66A20 ARG 33 HB2 -0.00 0.05 0.17 -0.04 1.90 2.08 1v66A20 ARG 33 HG2 0.01 0.02 0.11 -0.04 1.67 1.77 1v66A20 ARG 33 HD2 -0.01 0.07 0.03 -0.04 3.22 3.27 1v66A20 LYS 34 H 0.01 0.23 0.19 -0.55 8.42 8.30 1v66A20 LYS 34 HA 0.00 0.10 0.36 -0.75 4.32 4.03 1v66A20 LYS 34 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1v66A20 LYS 34 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.37 1v66A20 LYS 34 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 1v66A20 LYS 34 HE3 -0.08 0.00 -0.13 -0.04 2.99 2.74 1v66A20 LYS 34 HB2 -0.00 -0.00 0.16 -0.04 1.87 1.99 1v66A20 LYS 34 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.28 1v66A20 LYS 34 HD2 -0.03 0.24 -0.01 -0.04 1.69 1.85 1v66A20 LYS 34 HE2 -0.04 -0.12 -0.09 -0.04 2.99 2.69 1v66A20 HIS 35 H 0.10 0.06 -0.20 -0.55 8.41 7.83 1v66A20 HIS 35 HA -0.03 0.15 0.37 -0.75 4.63 4.38 1v66A20 HIS 35 HB3 -0.03 0.00 -0.00 -0.04 3.20 3.13 1v66A20 HIS 35 HD2 -0.03 -0.03 -0.06 -0.04 6.97 6.80 1v66A20 HIS 35 HE1 -0.01 0.04 0.00 -0.04 7.75 7.73 1v66A20 HIS 35 HB2 -0.02 -0.00 0.10 -0.04 3.26 3.29 1v66A20 GLU 36 H 0.06 0.07 -0.33 -0.55 8.60 7.85 1v66A20 GLU 36 HA 0.03 0.09 0.42 -0.75 4.29 4.08 1v66A20 GLU 36 HB3 -0.05 0.11 -0.01 -0.04 1.99 2.00 1v66A20 GLU 36 HG3 -0.04 -0.16 0.11 -0.04 2.34 2.21 1v66A20 GLU 36 HB2 -0.03 0.07 0.11 -0.04 2.09 2.19 1v66A20 GLU 36 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.27 1v66A20 LEU 37 H 0.00 0.47 -0.18 -0.55 8.37 8.11 1v66A20 LEU 37 HA 0.00 0.08 0.36 -0.75 4.35 4.03 1v66A20 LEU 37 HB3 0.01 0.01 -0.08 -0.04 1.64 1.53 1v66A20 LEU 37 HG -0.01 0.05 -0.27 -0.04 1.64 1.37 1v66A20 LEU 37 HD13 0.01 -0.03 -0.25 -0.04 0.93 0.62 1v66A20 LEU 37 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.69 1v66A20 LEU 37 HB2 -0.00 0.03 0.00 -0.04 1.64 1.64 1v66A20 LEU 38 H -0.02 0.71 -0.23 -0.55 8.37 8.27 1v66A20 LEU 38 HA -0.04 0.07 0.36 -0.75 4.35 3.98 1v66A20 LEU 38 HB3 -0.14 -0.02 -0.05 -0.04 1.64 1.39 1v66A20 LEU 38 HG -0.11 -0.04 -0.07 -0.04 1.64 1.38 1v66A20 LEU 38 HD13 -0.06 0.03 -0.11 -0.04 0.93 0.76 1v66A20 LEU 38 HD23 -0.03 0.04 -0.11 -0.04 0.89 0.75 1v66A20 LEU 38 HB2 -0.11 0.07 0.18 -0.04 1.64 1.73 1v66A20 THR 39 H -0.04 0.66 -0.06 -0.55 8.28 8.29 1v66A20 THR 39 HA -0.20 0.02 0.40 -0.75 4.39 3.86 1v66A20 THR 39 HB -0.02 0.08 0.19 -0.04 4.32 4.53 1v66A20 THR 39 HG23 -0.23 -0.02 -0.04 -0.04 1.22 0.90 1v66A20 LYS 40 H -0.04 0.54 -0.28 -0.55 8.42 8.09 1v66A20 LYS 40 HA 0.04 0.03 0.48 -0.75 4.32 4.10 1v66A20 LYS 40 HB3 0.01 0.23 0.14 -0.04 1.79 2.14 1v66A20 LYS 40 HG3 0.04 -0.06 -0.39 -0.04 1.46 1.00 1v66A20 LYS 40 HD3 0.06 -0.03 -0.06 -0.04 1.68 1.61 1v66A20 LYS 40 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 1v66A20 LYS 40 HB2 0.05 -0.03 0.04 -0.04 1.87 1.89 1v66A20 LYS 40 HG2 0.02 0.08 -0.10 -0.04 1.46 1.42 1v66A20 LYS 40 HD2 0.05 0.03 -0.12 -0.04 1.69 1.61 1v66A20 LYS 40 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1v66A20 ALA 41 H -0.02 0.86 -0.11 -0.55 8.40 8.58 1v66A20 ALA 41 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 1v66A20 ALA 41 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 1v66A20 LEU 42 H -0.06 0.48 -0.48 -0.55 8.37 7.76 1v66A20 LEU 42 HA -0.00 0.03 0.52 -0.75 4.35 4.15 1v66A20 LEU 42 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.51 1v66A20 LEU 42 HG -0.08 0.19 -0.06 -0.04 1.64 1.64 1v66A20 LEU 42 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1v66A20 LEU 42 HD23 -0.02 -0.04 -0.16 -0.04 0.89 0.63 1v66A20 LEU 42 HB2 -0.15 0.12 0.13 -0.04 1.64 1.70 1v66A20 HIS 43 H -0.05 0.60 -0.00 -0.55 8.41 8.41 1v66A20 HIS 43 HA 0.01 -0.02 0.42 -0.75 4.63 4.29 1v66A20 HIS 43 HB3 0.01 -0.04 0.03 -0.04 3.20 3.16 1v66A20 HIS 43 HD2 0.01 -0.05 -0.05 -0.04 6.97 6.84 1v66A20 HIS 43 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.66 1v66A20 HIS 43 HB2 0.01 0.07 0.20 -0.04 3.26 3.50 1v66A20 LEU 44 H 0.07 0.64 -0.46 -0.55 8.37 8.08 1v66A20 LEU 44 HA 0.05 0.04 0.28 -0.75 4.35 3.97 1v66A20 LEU 44 HB3 0.03 -0.03 -0.14 -0.04 1.64 1.46 1v66A20 LEU 44 HG 0.04 -0.02 -0.11 -0.04 1.64 1.52 1v66A20 LEU 44 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.76 1v66A20 LEU 44 HD23 0.03 0.00 -0.02 -0.04 0.89 0.85 1v66A20 LEU 44 HB2 0.04 0.14 0.07 -0.04 1.64 1.84 1v66A20 LEU 45 H 0.04 0.39 -0.40 -0.55 8.37 7.86 1v66A20 LEU 45 HA 0.02 0.01 0.39 -0.75 4.35 4.02 1v66A20 LEU 45 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1v66A20 LEU 45 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 1v66A20 LEU 45 HD13 0.01 0.03 0.06 -0.04 0.93 1.00 1v66A20 LEU 45 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.77 1v66A20 LEU 45 HB2 0.03 0.21 0.15 -0.04 1.64 1.99 1v66A20 LYS 46 H 0.06 0.28 -0.23 -0.55 8.42 7.98 1v66A20 LYS 46 HA 0.02 0.04 0.56 -0.75 4.32 4.18 1v66A20 LYS 46 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 1v66A20 LYS 46 HG3 0.01 -0.00 0.15 -0.04 1.46 1.57 1v66A20 LYS 46 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 1v66A20 LYS 46 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1v66A20 LYS 46 HB2 0.06 -0.01 0.11 -0.04 1.87 1.99 1v66A20 LYS 46 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1v66A20 LYS 46 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1v66A20 LYS 46 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1v66A20 ALA 47 H 0.04 0.47 -0.33 -0.55 8.40 8.02 1v66A20 ALA 47 HA -0.00 0.02 0.61 -0.75 4.34 4.21 1v66A20 ALA 47 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1v66A20 GLY 48 H 0.01 0.13 -0.96 -0.55 8.43 7.07 1v66A20 GLY 48 HA2 0.00 -0.04 0.34 -0.51 4.01 3.81 1v66A20 GLY 48 HA3 0.00 0.00 0.40 -0.51 4.01 3.90 1v66A20 CYS 49 H 0.01 0.18 0.12 -0.55 8.50 8.26 1v66A20 CYS 49 HA -0.00 0.17 0.93 -0.75 4.58 4.93 1v66A20 CYS 49 HB3 0.02 -0.08 -0.03 -0.04 2.97 2.83 1v66A20 CYS 49 HB2 0.02 -0.01 -0.13 -0.04 2.97 2.80 1v66A20 SER 50 H -0.02 0.19 0.12 -0.55 8.46 8.21 1v66A20 SER 50 HA -0.00 0.14 0.35 -0.75 4.49 4.22 1v66A20 SER 50 HB3 -0.01 -0.24 0.13 -0.04 3.93 3.77 1v66A20 SER 50 HB2 -0.03 0.07 0.18 -0.04 3.95 4.12 1v66A20 PRO 51 HA 0.02 0.13 0.57 -0.51 4.44 4.65 1v66A20 PRO 51 HB3 0.01 0.09 0.14 -0.04 2.02 2.21 1v66A20 PRO 51 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 1v66A20 PRO 51 HD3 0.00 0.18 0.24 -0.04 3.65 4.04 1v66A20 PRO 51 HB2 0.02 0.04 0.06 -0.04 2.28 2.36 1v66A20 PRO 51 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1v66A20 PRO 51 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1v66A20 ALA 52 H 0.03 0.10 -0.38 -0.55 8.40 7.60 1v66A20 ALA 52 HA 0.10 0.13 0.46 -0.75 4.34 4.27 1v66A20 ALA 52 HB3 0.09 0.05 0.02 -0.04 1.41 1.52 1v66A20 VAL 53 H 0.06 0.21 -0.27 -0.55 8.24 7.68 1v66A20 VAL 53 HA 0.20 0.14 0.54 -0.75 4.13 4.25 1v66A20 VAL 53 HB 0.05 0.09 -0.02 -0.04 2.12 2.20 1v66A20 VAL 53 HG13 0.09 0.03 -0.04 -0.04 0.97 1.01 1v66A20 VAL 53 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 1v66A20 GLN 54 H 0.04 0.35 -0.12 -0.55 8.47 8.20 1v66A20 GLN 54 HA 0.02 0.07 0.33 -0.75 4.36 4.03 1v66A20 GLN 54 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 1v66A20 GLN 54 HG3 0.02 0.41 0.06 -0.04 2.39 2.83 1v66A20 GLN 54 HE21 0.01 -0.06 0.00 -0.04 6.97 6.89 1v66A20 GLN 54 HE22 0.00 0.03 0.04 -0.04 7.69 7.72 1v66A20 GLN 54 HB2 0.02 -0.02 0.12 -0.04 2.15 2.23 1v66A20 GLN 54 HG2 0.02 -0.06 0.01 -0.04 2.40 2.32 1v66A20 MET 55 H 0.04 0.43 -0.43 -0.55 8.47 7.97 1v66A20 MET 55 HA 0.02 0.06 0.48 -0.75 4.52 4.32 1v66A20 MET 55 HB3 0.04 0.20 0.19 -0.04 2.03 2.42 1v66A20 MET 55 HG3 0.03 0.01 -0.44 -0.04 2.56 2.11 1v66A20 MET 55 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1v66A20 MET 55 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 1v66A20 MET 55 HG2 0.03 0.00 -0.04 -0.04 2.63 2.57 1v66A20 LYS 56 H 0.06 0.35 -0.34 -0.55 8.42 7.93 1v66A20 LYS 56 HA 0.01 0.00 0.41 -0.75 4.32 3.98 1v66A20 LYS 56 HB3 0.06 0.10 0.09 -0.04 1.79 2.00 1v66A20 LYS 56 HG3 -0.03 -0.10 0.02 -0.04 1.46 1.31 1v66A20 LYS 56 HD3 -0.06 -0.00 0.04 -0.04 1.68 1.61 1v66A20 LYS 56 HE3 -0.27 -0.01 -0.02 -0.04 2.99 2.65 1v66A20 LYS 56 HB2 0.03 0.22 0.19 -0.04 1.87 2.27 1v66A20 LYS 56 HG2 -0.12 0.03 -0.04 -0.04 1.46 1.29 1v66A20 LYS 56 HD2 -0.08 -0.05 0.02 -0.04 1.69 1.54 1v66A20 LYS 56 HE2 -0.54 0.05 -0.02 -0.04 2.99 2.43 1v66A20 ILE 57 H 0.04 0.37 -0.61 -0.55 8.25 7.50 1v66A20 ILE 57 HA 0.05 0.02 0.35 -0.75 4.18 3.84 1v66A20 ILE 57 HB 0.01 0.32 0.11 -0.04 1.89 2.30 1v66A20 ILE 57 HG13 0.04 0.26 0.00 -0.04 1.21 1.47 1v66A20 ILE 57 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 1v66A20 ILE 57 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 1v66A20 ILE 57 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.41 1v66A20 LYS 58 H 0.02 0.36 -0.27 -0.55 8.42 7.98 1v66A20 LYS 58 HA 0.02 0.05 0.43 -0.75 4.32 4.07 1v66A20 LYS 58 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 1v66A20 LYS 58 HG3 -0.07 -0.08 -0.06 -0.04 1.46 1.21 1v66A20 LYS 58 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 1v66A20 LYS 58 HE3 -0.03 -0.06 -0.15 -0.04 2.99 2.70 1v66A20 LYS 58 HB2 0.01 0.17 0.15 -0.04 1.87 2.16 1v66A20 LYS 58 HG2 -0.08 0.01 -0.03 -0.04 1.46 1.32 1v66A20 LYS 58 HD2 -0.02 0.06 0.00 -0.04 1.69 1.70 1v66A20 LYS 58 HE2 -0.07 -0.11 -0.13 -0.04 2.99 2.64 1v66A20 GLU 59 H 0.04 0.38 -0.20 -0.55 8.60 8.28 1v66A20 GLU 59 HA 0.06 0.04 0.41 -0.75 4.29 4.05 1v66A20 GLU 59 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 1v66A20 GLU 59 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.25 1v66A20 GLU 59 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 1v66A20 GLU 59 HG2 0.02 0.23 -0.04 -0.04 2.34 2.50 1v66A20 LEU 60 H 0.05 0.87 -0.02 -0.55 8.37 8.73 1v66A20 LEU 60 HA 0.02 0.01 0.41 -0.75 4.35 4.04 1v66A20 LEU 60 HB3 0.02 -0.12 0.02 -0.04 1.64 1.52 1v66A20 LEU 60 HG -0.00 -0.01 0.05 -0.04 1.64 1.63 1v66A20 LEU 60 HD13 0.01 0.01 -0.15 -0.04 0.93 0.77 1v66A20 LEU 60 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1v66A20 LEU 60 HB2 0.05 0.09 0.09 -0.04 1.64 1.82 1v66A20 TYR 61 H 0.18 0.49 -0.35 -0.55 8.29 8.06 1v66A20 TYR 61 HA 0.00 0.01 0.36 -0.75 4.56 4.18 1v66A20 TYR 61 HB3 0.02 0.02 0.16 -0.04 2.98 3.14 1v66A20 TYR 61 HD2 0.02 0.06 -0.19 -0.04 7.15 6.99 1v66A20 TYR 61 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1v66A20 TYR 61 HB2 0.01 0.10 0.09 -0.04 3.06 3.21 1v66A20 ARG 62 H 0.20 0.64 -0.22 -0.55 8.46 8.52 1v66A20 ARG 62 HA 0.21 0.02 0.36 -0.75 4.34 4.17 1v66A20 ARG 62 HB3 0.14 -0.07 -0.04 -0.04 1.80 1.79 1v66A20 ARG 62 HG3 0.13 0.08 0.00 -0.04 1.67 1.84 1v66A20 ARG 62 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.18 1v66A20 ARG 62 HB2 0.12 0.08 0.23 -0.04 1.90 2.28 1v66A20 ARG 62 HG2 0.21 -0.06 -0.00 -0.04 1.67 1.78 1v66A20 ARG 62 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.19 1v66A20 ARG 63 H 0.09 0.74 0.00 -0.55 8.46 8.73 1v66A20 ARG 63 HA 0.14 -0.04 0.32 -0.75 4.34 4.02 1v66A20 ARG 63 HB3 -0.02 -0.07 -0.01 -0.04 1.80 1.66 1v66A20 ARG 63 HG3 0.05 0.10 0.11 -0.04 1.67 1.89 1v66A20 ARG 63 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.10 1v66A20 ARG 63 HB2 0.00 0.10 0.12 -0.04 1.90 2.08 1v66A20 ARG 63 HG2 0.04 -0.07 0.05 -0.04 1.67 1.66 1v66A20 ARG 63 HD2 0.00 -0.02 -0.12 -0.04 3.22 3.05 1v66A20 ARG 64 H -0.07 0.28 -0.84 -0.55 8.46 7.29 1v66A20 ARG 64 HA -0.30 0.10 0.73 -0.75 4.34 4.12 1v66A20 ARG 64 HB3 -0.18 -0.07 0.18 -0.04 1.80 1.70 1v66A20 ARG 64 HG3 -0.09 0.05 -0.05 -0.04 1.67 1.54 1v66A20 ARG 64 HD3 -0.10 0.04 0.02 -0.04 3.22 3.14 1v66A20 ARG 64 HB2 -0.16 0.12 0.11 -0.04 1.90 1.92 1v66A20 ARG 64 HG2 -0.13 -0.01 -0.04 -0.04 1.67 1.44 1v66A20 ARG 64 HD2 -0.06 -0.10 0.02 -0.04 3.22 3.03 1v66A20 PHE 65 H -0.28 0.34 -0.54 -0.55 8.34 7.31 1v66A20 PHE 65 HA -0.12 0.10 0.30 -0.75 4.62 4.14 1v66A20 PHE 65 HB3 -0.02 0.17 0.13 -0.04 3.06 3.29 1v66A20 PHE 65 HD2 -0.02 0.07 -0.01 -0.04 7.28 7.28 1v66A20 PHE 65 HE2 -0.01 -0.05 0.02 -0.04 7.38 7.29 1v66A20 PHE 65 HZ -0.01 -0.06 0.02 -0.04 7.32 7.23 1v66A20 PHE 65 HB2 -0.02 -0.11 0.08 -0.04 3.15 3.06