============================================================================= 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 -5.978 7.602 4.263 -99.200 -91.000 HIS 31 0.900 12.902 10.272 1.373 -99.200 -91.000 HIS 35 0.900 13.124 -5.145 -0.428 -99.200 -91.000 HIS 43 0.900 7.648 -5.200 7.827 -99.200 -91.000 TYR 61 0.840 -4.288 -3.358 -8.261 -99.200 -91.000 PHE 65 1.000 -7.121 -1.574 -13.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v66A18 MET 1 HA -0.02 -0.07 0.17 -0.75 4.52 3.84 1v66A18 MET 1 HB3 -0.05 -0.04 0.07 -0.04 2.03 1.97 1v66A18 MET 1 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 1v66A18 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1v66A18 MET 1 HB2 -0.03 0.01 0.10 -0.04 2.15 2.19 1v66A18 MET 1 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.57 1v66A18 ALA 2 H -0.03 0.31 0.12 -0.55 8.40 8.25 1v66A18 ALA 2 HA -0.05 -0.14 0.41 -0.75 4.34 3.80 1v66A18 ALA 2 HB3 -0.04 0.04 -0.18 -0.04 1.41 1.18 1v66A18 ASP 3 H -0.03 -0.18 0.15 -0.55 8.40 7.79 1v66A18 ASP 3 HA -0.02 0.25 0.63 -0.75 4.63 4.74 1v66A18 ASP 3 HB3 -0.01 0.05 0.01 -0.04 2.70 2.70 1v66A18 ASP 3 HB2 -0.02 -0.21 0.01 -0.04 2.71 2.45 1v66A18 SER 4 H -0.03 -0.23 0.18 -0.55 8.46 7.83 1v66A18 SER 4 HA -0.02 0.14 0.42 -0.75 4.49 4.27 1v66A18 SER 4 HB3 -0.01 -0.07 -0.23 -0.04 3.93 3.57 1v66A18 SER 4 HB2 -0.01 0.28 0.40 -0.04 3.95 4.58 1v66A18 ALA 5 H -0.02 0.23 0.14 -0.55 8.40 8.21 1v66A18 ALA 5 HA -0.02 0.19 0.51 -0.75 4.34 4.27 1v66A18 ALA 5 HB3 -0.01 0.06 0.08 -0.04 1.41 1.49 1v66A18 GLU 6 H -0.03 -0.18 -0.11 -0.55 8.60 7.73 1v66A18 GLU 6 HA -0.05 0.20 0.46 -0.75 4.29 4.14 1v66A18 GLU 6 HB3 -0.05 -0.30 0.08 -0.04 1.99 1.67 1v66A18 GLU 6 HG3 -0.13 -0.03 -0.13 -0.04 2.34 2.02 1v66A18 GLU 6 HB2 -0.05 0.09 -0.02 -0.04 2.09 2.07 1v66A18 GLU 6 HG2 -0.11 0.06 -0.19 -0.04 2.34 2.05 1v66A18 LEU 7 H -0.05 -0.07 -0.20 -0.55 8.37 7.50 1v66A18 LEU 7 HA -0.11 0.12 0.38 -0.75 4.35 3.99 1v66A18 LEU 7 HB3 -0.04 0.07 0.05 -0.04 1.64 1.68 1v66A18 LEU 7 HG -0.05 -0.30 0.05 -0.04 1.64 1.30 1v66A18 LEU 7 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.82 1v66A18 LEU 7 HD23 -0.06 0.05 -0.01 -0.04 0.89 0.83 1v66A18 LEU 7 HB2 -0.03 0.15 0.09 -0.04 1.64 1.81 1v66A18 LYS 8 H -0.03 0.28 -0.34 -0.55 8.42 7.78 1v66A18 LYS 8 HA -0.01 0.05 0.37 -0.75 4.32 3.97 1v66A18 LYS 8 HB3 -0.01 0.07 0.04 -0.04 1.79 1.85 1v66A18 LYS 8 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 1v66A18 LYS 8 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1v66A18 LYS 8 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.92 1v66A18 LYS 8 HB2 -0.01 0.06 0.17 -0.04 1.87 2.05 1v66A18 LYS 8 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.41 1v66A18 LYS 8 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1v66A18 LYS 8 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1v66A18 GLN 9 H -0.04 0.35 -0.18 -0.55 8.47 8.06 1v66A18 GLN 9 HA -0.01 0.04 0.40 -0.75 4.36 4.04 1v66A18 GLN 9 HB3 -0.04 0.05 -0.02 -0.04 2.02 1.96 1v66A18 GLN 9 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.34 1v66A18 GLN 9 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1v66A18 GLN 9 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1v66A18 GLN 9 HB2 -0.03 0.06 0.18 -0.04 2.15 2.32 1v66A18 GLN 9 HG2 -0.00 -0.01 0.07 -0.04 2.40 2.41 1v66A18 MET 10 H -0.09 0.48 -0.25 -0.55 8.47 8.06 1v66A18 MET 10 HA -0.08 0.08 0.43 -0.75 4.52 4.20 1v66A18 MET 10 HB3 -0.58 -0.01 -0.06 -0.04 2.03 1.33 1v66A18 MET 10 HG3 -0.27 0.02 -0.14 -0.04 2.56 2.13 1v66A18 MET 10 HE3 -0.30 -0.01 -0.10 -0.04 2.10 1.66 1v66A18 MET 10 HB2 -0.21 -0.03 0.17 -0.04 2.15 2.03 1v66A18 MET 10 HG2 -0.40 -0.04 -0.03 -0.04 2.63 2.12 1v66A18 VAL 11 H -0.03 1.03 0.04 -0.55 8.24 8.73 1v66A18 VAL 11 HA 0.05 -0.02 0.40 -0.75 4.13 3.81 1v66A18 VAL 11 HB -0.00 0.13 0.15 -0.04 2.12 2.36 1v66A18 VAL 11 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 1v66A18 VAL 11 HG23 -0.00 -0.01 -0.00 -0.04 0.95 0.89 1v66A18 MET 12 H 0.02 0.40 -0.48 -0.55 8.47 7.86 1v66A18 MET 12 HA 0.01 -0.04 0.34 -0.75 4.52 4.08 1v66A18 MET 12 HB3 0.01 -0.07 0.07 -0.04 2.03 2.00 1v66A18 MET 12 HG3 -0.00 0.01 -0.00 -0.04 2.56 2.52 1v66A18 MET 12 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.00 1v66A18 MET 12 HB2 0.02 0.30 0.10 -0.04 2.15 2.53 1v66A18 MET 12 HG2 -0.01 -0.06 0.02 -0.04 2.63 2.55 1v66A18 SER 13 H 0.11 0.52 -0.79 -0.55 8.46 7.75 1v66A18 SER 13 HA 0.02 0.08 0.74 -0.75 4.49 4.57 1v66A18 SER 13 HB3 0.11 0.03 0.04 -0.04 3.93 4.06 1v66A18 SER 13 HB2 0.25 -0.00 0.11 -0.04 3.95 4.27 1v66A18 LEU 14 H 0.06 0.52 -0.13 -0.55 8.37 8.28 1v66A18 LEU 14 HA 0.01 0.02 0.40 -0.75 4.35 4.02 1v66A18 LEU 14 HB3 0.02 -0.16 -0.01 -0.04 1.64 1.45 1v66A18 LEU 14 HG 0.05 -0.06 0.07 -0.04 1.64 1.66 1v66A18 LEU 14 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1v66A18 LEU 14 HD23 0.17 0.04 -0.04 -0.04 0.89 1.02 1v66A18 LEU 14 HB2 0.03 0.20 0.11 -0.04 1.64 1.93 1v66A18 ARG 15 H -0.00 0.04 0.16 -0.55 8.46 8.11 1v66A18 ARG 15 HA -0.00 0.32 0.75 -0.75 4.34 4.66 1v66A18 ARG 15 HB3 -0.00 -0.24 0.10 -0.04 1.80 1.62 1v66A18 ARG 15 HG3 -0.01 0.19 0.04 -0.04 1.67 1.84 1v66A18 ARG 15 HD3 -0.00 -0.11 0.07 -0.04 3.22 3.14 1v66A18 ARG 15 HB2 -0.01 0.08 0.16 -0.04 1.90 2.09 1v66A18 ARG 15 HG2 -0.00 0.01 0.12 -0.04 1.67 1.75 1v66A18 ARG 15 HD2 -0.01 0.12 0.06 -0.04 3.22 3.35 1v66A18 VAL 16 H 0.01 0.23 0.17 -0.55 8.24 8.10 1v66A18 VAL 16 HA 0.01 0.11 0.37 -0.75 4.13 3.87 1v66A18 VAL 16 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 1v66A18 VAL 16 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 1v66A18 VAL 16 HG23 0.02 0.02 0.09 -0.04 0.95 1.03 1v66A18 SER 17 H 0.00 0.12 -0.11 -0.55 8.46 7.93 1v66A18 SER 17 HA 0.00 0.09 0.36 -0.75 4.49 4.19 1v66A18 SER 17 HB3 -0.01 0.09 -0.09 -0.04 3.93 3.89 1v66A18 SER 17 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 1v66A18 GLU 18 H -0.00 0.03 -0.37 -0.55 8.60 7.71 1v66A18 GLU 18 HA -0.01 0.09 0.42 -0.75 4.29 4.04 1v66A18 GLU 18 HB3 -0.00 0.04 0.04 -0.04 1.99 2.03 1v66A18 GLU 18 HG3 -0.00 0.17 0.04 -0.04 2.34 2.50 1v66A18 GLU 18 HB2 0.00 0.09 0.08 -0.04 2.09 2.22 1v66A18 GLU 18 HG2 -0.00 -0.14 0.09 -0.04 2.34 2.25 1v66A18 LEU 19 H 0.01 0.68 -0.15 -0.55 8.37 8.36 1v66A18 LEU 19 HA 0.01 0.03 0.33 -0.75 4.35 3.97 1v66A18 LEU 19 HB3 0.01 -0.04 -0.09 -0.04 1.64 1.47 1v66A18 LEU 19 HG 0.00 -0.08 -0.22 -0.04 1.64 1.30 1v66A18 LEU 19 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1v66A18 LEU 19 HD23 0.01 -0.04 -0.44 -0.04 0.89 0.37 1v66A18 LEU 19 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1v66A18 GLN 20 H 0.01 0.54 -0.20 -0.55 8.47 8.27 1v66A18 GLN 20 HA 0.02 0.00 0.36 -0.75 4.36 4.00 1v66A18 GLN 20 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 1v66A18 GLN 20 HG3 0.01 0.24 0.04 -0.04 2.39 2.64 1v66A18 GLN 20 HE21 0.07 -0.01 0.03 -0.04 6.97 7.02 1v66A18 GLN 20 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 1v66A18 GLN 20 HB2 0.00 0.17 0.08 -0.04 2.15 2.37 1v66A18 GLN 20 HG2 0.03 -0.12 0.04 -0.04 2.40 2.30 1v66A18 VAL 21 H 0.00 0.30 -0.47 -0.55 8.24 7.52 1v66A18 VAL 21 HA 0.01 0.04 0.43 -0.75 4.13 3.86 1v66A18 VAL 21 HB -0.02 0.06 0.22 -0.04 2.12 2.34 1v66A18 VAL 21 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.75 1v66A18 VAL 21 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 1v66A18 LEU 22 H 0.01 0.55 -0.07 -0.55 8.37 8.31 1v66A18 LEU 22 HA 0.05 -0.01 0.38 -0.75 4.35 4.01 1v66A18 LEU 22 HB3 0.03 0.02 -0.04 -0.04 1.64 1.61 1v66A18 LEU 22 HG 0.04 -0.05 0.00 -0.04 1.64 1.59 1v66A18 LEU 22 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1v66A18 LEU 22 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1v66A18 LEU 22 HB2 0.02 0.11 0.16 -0.04 1.64 1.88 1v66A18 LEU 23 H 0.04 0.49 -0.22 -0.55 8.37 8.13 1v66A18 LEU 23 HA 0.05 -0.00 0.36 -0.75 4.35 4.01 1v66A18 LEU 23 HB3 0.03 0.17 -0.47 -0.04 1.64 1.33 1v66A18 LEU 23 HG 0.02 0.11 -0.17 -0.04 1.64 1.56 1v66A18 LEU 23 HD13 0.03 -0.04 -0.25 -0.04 0.93 0.63 1v66A18 LEU 23 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.72 1v66A18 LEU 23 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.54 1v66A18 GLY 24 H 0.05 0.47 -0.32 -0.55 8.43 8.08 1v66A18 GLY 24 HA2 0.05 0.09 0.39 -0.51 4.01 4.03 1v66A18 GLY 24 HA3 0.06 0.00 0.32 -0.51 4.01 3.88 1v66A18 TYR 25 H 0.19 0.74 -0.15 -0.55 8.29 8.51 1v66A18 TYR 25 HA 0.01 0.03 0.44 -0.75 4.56 4.28 1v66A18 TYR 25 HB3 0.01 -0.00 0.03 -0.04 2.98 2.97 1v66A18 TYR 25 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.03 1v66A18 TYR 25 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.64 1v66A18 TYR 25 HB2 0.01 0.26 0.16 -0.04 3.06 3.44 1v66A18 ALA 26 H 0.11 0.38 -0.25 -0.55 8.40 8.09 1v66A18 ALA 26 HA -0.02 0.07 0.63 -0.75 4.34 4.27 1v66A18 ALA 26 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 1v66A18 GLY 27 H 0.04 0.15 -0.74 -0.55 8.43 7.34 1v66A18 GLY 27 HA2 0.02 0.03 0.32 -0.51 4.01 3.88 1v66A18 GLY 27 HA3 0.01 0.02 0.54 -0.51 4.01 4.07 1v66A18 ARG 28 H 0.02 -0.03 -0.73 -0.55 8.46 7.18 1v66A18 ARG 28 HA 0.02 -0.04 0.27 -0.75 4.34 3.83 1v66A18 ARG 28 HB3 0.03 0.06 -0.05 -0.04 1.80 1.80 1v66A18 ARG 28 HG3 0.03 -0.02 -0.00 -0.04 1.67 1.64 1v66A18 ARG 28 HD3 0.02 -0.02 0.03 -0.04 3.22 3.22 1v66A18 ARG 28 HB2 0.03 -0.05 0.02 -0.04 1.90 1.87 1v66A18 ARG 28 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 1v66A18 ARG 28 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 1v66A18 ASN 29 H 0.03 0.03 0.15 -0.55 8.53 8.19 1v66A18 ASN 29 HA 0.03 0.12 0.53 -0.75 4.76 4.68 1v66A18 ASN 29 HB3 0.03 -0.03 0.10 -0.04 2.79 2.85 1v66A18 ASN 29 HD21 0.04 -0.06 -0.06 -0.04 7.03 6.90 1v66A18 ASN 29 HD22 0.06 -0.05 -0.01 -0.04 7.74 7.70 1v66A18 ASN 29 HB2 0.03 -0.02 0.13 -0.04 2.88 2.98 1v66A18 LYS 30 H 0.04 0.07 0.10 -0.55 8.42 8.08 1v66A18 LYS 30 HA 0.04 0.23 0.81 -0.75 4.32 4.65 1v66A18 LYS 30 HB3 0.03 0.12 -0.07 -0.04 1.79 1.83 1v66A18 LYS 30 HG3 0.01 -0.11 0.04 -0.04 1.46 1.36 1v66A18 LYS 30 HD3 0.01 0.09 -0.00 -0.04 1.68 1.74 1v66A18 LYS 30 HE3 -0.03 -0.08 -0.02 -0.04 2.99 2.82 1v66A18 LYS 30 HB2 0.04 -0.13 0.10 -0.04 1.87 1.84 1v66A18 LYS 30 HG2 0.03 0.02 -0.12 -0.04 1.46 1.35 1v66A18 LYS 30 HD2 0.02 0.15 0.04 -0.04 1.69 1.85 1v66A18 LYS 30 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1v66A18 HIS 31 H 0.10 0.04 0.05 -0.55 8.41 8.05 1v66A18 HIS 31 HA 0.01 -0.03 0.39 -0.75 4.63 4.24 1v66A18 HIS 31 HB3 0.01 0.15 0.26 -0.04 3.20 3.57 1v66A18 HIS 31 HD2 0.01 -0.08 0.13 -0.04 6.97 6.98 1v66A18 HIS 31 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 1v66A18 HIS 31 HB2 0.01 -0.04 -0.38 -0.04 3.26 2.81 1v66A18 GLY 32 H 0.10 0.08 0.13 -0.55 8.43 8.20 1v66A18 GLY 32 HA2 -0.11 0.01 0.31 -0.51 4.01 3.72 1v66A18 GLY 32 HA3 -0.03 0.24 0.82 -0.51 4.01 4.53 1v66A18 ARG 33 H -0.01 0.12 0.14 -0.55 8.46 8.16 1v66A18 ARG 33 HA 0.02 0.16 0.43 -0.75 4.34 4.19 1v66A18 ARG 33 HB3 0.01 0.13 0.16 -0.04 1.80 2.06 1v66A18 ARG 33 HG3 0.05 -0.19 0.05 -0.04 1.67 1.53 1v66A18 ARG 33 HD3 0.03 0.01 0.05 -0.04 3.22 3.27 1v66A18 ARG 33 HB2 0.04 -0.13 0.18 -0.04 1.90 1.95 1v66A18 ARG 33 HG2 0.01 0.13 0.12 -0.04 1.67 1.88 1v66A18 ARG 33 HD2 0.13 -0.04 -0.02 -0.04 3.22 3.25 1v66A18 LYS 34 H 0.03 0.19 0.20 -0.55 8.42 8.29 1v66A18 LYS 34 HA 0.02 0.15 0.47 -0.75 4.32 4.20 1v66A18 LYS 34 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 1v66A18 LYS 34 HG3 0.01 -0.04 -0.13 -0.04 1.46 1.26 1v66A18 LYS 34 HD3 0.01 -0.14 -0.05 -0.04 1.68 1.46 1v66A18 LYS 34 HE3 0.01 -0.30 -0.18 -0.04 2.99 2.47 1v66A18 LYS 34 HB2 0.02 0.01 0.14 -0.04 1.87 1.99 1v66A18 LYS 34 HG2 0.01 0.12 -0.02 -0.04 1.46 1.54 1v66A18 LYS 34 HD2 0.01 0.01 -0.14 -0.04 1.69 1.53 1v66A18 LYS 34 HE2 0.01 0.36 -0.01 -0.04 2.99 3.30 1v66A18 HIS 35 H 0.12 0.07 -0.03 -0.55 8.41 8.02 1v66A18 HIS 35 HA -0.02 0.16 0.38 -0.75 4.63 4.39 1v66A18 HIS 35 HB3 -0.02 -0.07 0.08 -0.04 3.20 3.15 1v66A18 HIS 35 HD2 -0.03 -0.02 -0.33 -0.04 6.97 6.55 1v66A18 HIS 35 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 1v66A18 HIS 35 HB2 -0.01 0.07 0.10 -0.04 3.26 3.37 1v66A18 GLU 36 H 0.10 -0.00 -0.40 -0.55 8.60 7.75 1v66A18 GLU 36 HA 0.01 0.11 0.40 -0.75 4.29 4.06 1v66A18 GLU 36 HB3 0.01 0.12 -0.04 -0.04 1.99 2.05 1v66A18 GLU 36 HG3 0.04 -0.08 0.04 -0.04 2.34 2.29 1v66A18 GLU 36 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 1v66A18 GLU 36 HG2 0.16 -0.07 -0.04 -0.04 2.34 2.35 1v66A18 LEU 37 H 0.00 0.41 -0.30 -0.55 8.37 7.93 1v66A18 LEU 37 HA -0.02 0.11 0.37 -0.75 4.35 4.06 1v66A18 LEU 37 HB3 0.00 -0.06 -0.08 -0.04 1.64 1.47 1v66A18 LEU 37 HG 0.03 0.10 -0.33 -0.04 1.64 1.39 1v66A18 LEU 37 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 1v66A18 LEU 37 HD23 0.03 -0.04 -0.14 -0.04 0.89 0.71 1v66A18 LEU 37 HB2 0.01 0.00 0.10 -0.04 1.64 1.70 1v66A18 LEU 38 H -0.06 0.86 -0.16 -0.55 8.37 8.46 1v66A18 LEU 38 HA -0.05 0.03 0.35 -0.75 4.35 3.93 1v66A18 LEU 38 HB3 -0.12 -0.03 -0.03 -0.04 1.64 1.41 1v66A18 LEU 38 HG -0.03 -0.03 -0.04 -0.04 1.64 1.51 1v66A18 LEU 38 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 1v66A18 LEU 38 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 1v66A18 LEU 38 HB2 -0.10 0.11 0.18 -0.04 1.64 1.80 1v66A18 THR 39 H -0.21 0.45 -0.29 -0.55 8.28 7.69 1v66A18 THR 39 HA -0.27 -0.00 0.41 -0.75 4.39 3.77 1v66A18 THR 39 HB -0.28 0.17 0.13 -0.04 4.32 4.29 1v66A18 THR 39 HG23 -0.99 -0.02 -0.03 -0.04 1.22 0.14 1v66A18 LYS 40 H -0.13 0.35 -0.40 -0.55 8.42 7.69 1v66A18 LYS 40 HA -0.06 0.03 0.38 -0.75 4.32 3.92 1v66A18 LYS 40 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.68 1v66A18 LYS 40 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.33 1v66A18 LYS 40 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 1v66A18 LYS 40 HE3 -0.01 -0.11 -0.31 -0.04 2.99 2.53 1v66A18 LYS 40 HB2 -0.04 0.05 0.19 -0.04 1.87 2.03 1v66A18 LYS 40 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1v66A18 LYS 40 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 1v66A18 LYS 40 HE2 -0.04 0.08 -0.07 -0.04 2.99 2.92 1v66A18 ALA 41 H -0.04 0.54 -0.17 -0.55 8.40 8.18 1v66A18 ALA 41 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1v66A18 ALA 41 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1v66A18 LEU 42 H -0.03 0.82 0.01 -0.55 8.37 8.63 1v66A18 LEU 42 HA 0.02 -0.00 0.42 -0.75 4.35 4.04 1v66A18 LEU 42 HB3 0.05 -0.05 0.02 -0.04 1.64 1.61 1v66A18 LEU 42 HG -0.05 0.14 -0.08 -0.04 1.64 1.61 1v66A18 LEU 42 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1v66A18 LEU 42 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1v66A18 LEU 42 HB2 -0.01 0.03 0.13 -0.04 1.64 1.75 1v66A18 HIS 43 H 0.08 0.95 -0.15 -0.55 8.41 8.74 1v66A18 HIS 43 HA -0.01 -0.02 0.40 -0.75 4.63 4.26 1v66A18 HIS 43 HB3 -0.00 -0.06 0.01 -0.04 3.20 3.10 1v66A18 HIS 43 HD2 -0.02 -0.10 -0.08 -0.04 6.97 6.73 1v66A18 HIS 43 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.65 1v66A18 HIS 43 HB2 -0.01 0.15 0.16 -0.04 3.26 3.53 1v66A18 LEU 44 H 0.08 0.35 -0.62 -0.55 8.37 7.62 1v66A18 LEU 44 HA 0.05 0.05 0.35 -0.75 4.35 4.04 1v66A18 LEU 44 HB3 0.04 -0.11 -0.03 -0.04 1.64 1.49 1v66A18 LEU 44 HG 0.04 0.13 0.00 -0.04 1.64 1.77 1v66A18 LEU 44 HD13 0.04 -0.05 -0.09 -0.04 0.93 0.80 1v66A18 LEU 44 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.84 1v66A18 LEU 44 HB2 0.04 0.18 0.27 -0.04 1.64 2.08 1v66A18 LEU 45 H 0.04 0.45 -0.24 -0.55 8.37 8.08 1v66A18 LEU 45 HA 0.02 -0.07 0.49 -0.75 4.35 4.04 1v66A18 LEU 45 HB3 0.01 -0.06 0.09 -0.04 1.64 1.63 1v66A18 LEU 45 HG 0.02 -0.02 -0.00 -0.04 1.64 1.59 1v66A18 LEU 45 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 1v66A18 LEU 45 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1v66A18 LEU 45 HB2 0.02 0.22 0.16 -0.04 1.64 2.00 1v66A18 LYS 46 H 0.03 0.26 -0.49 -0.55 8.42 7.67 1v66A18 LYS 46 HA -0.01 0.10 0.71 -0.75 4.32 4.37 1v66A18 LYS 46 HB3 -0.05 -0.04 0.07 -0.04 1.79 1.72 1v66A18 LYS 46 HG3 0.02 0.12 -0.03 -0.04 1.46 1.53 1v66A18 LYS 46 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1v66A18 LYS 46 HE3 -0.16 0.04 -0.02 -0.04 2.99 2.80 1v66A18 LYS 46 HB2 -0.05 0.09 0.14 -0.04 1.87 2.01 1v66A18 LYS 46 HG2 -0.00 -0.04 -0.11 -0.04 1.46 1.26 1v66A18 LYS 46 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1v66A18 LYS 46 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1v66A18 ALA 47 H 0.02 0.47 -0.06 -0.55 8.40 8.28 1v66A18 ALA 47 HA -0.01 0.06 0.58 -0.75 4.34 4.21 1v66A18 ALA 47 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1v66A18 GLY 48 H 0.00 0.02 -0.90 -0.55 8.43 7.01 1v66A18 GLY 48 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 1v66A18 GLY 48 HA3 0.00 0.05 0.53 -0.51 4.01 4.08 1v66A18 CYS 49 H 0.01 0.06 0.15 -0.55 8.50 8.17 1v66A18 CYS 49 HA 0.02 0.05 0.41 -0.75 4.58 4.31 1v66A18 CYS 49 HB3 0.03 -0.03 -0.54 -0.04 2.97 2.39 1v66A18 CYS 49 HB2 0.03 -0.07 -0.06 -0.04 2.97 2.83 1v66A18 SER 50 H 0.02 0.09 0.18 -0.55 8.46 8.20 1v66A18 SER 50 HA 0.01 0.23 0.43 -0.75 4.49 4.39 1v66A18 SER 50 HB3 0.01 -0.31 0.10 -0.04 3.93 3.69 1v66A18 SER 50 HB2 0.00 0.06 0.18 -0.04 3.95 4.15 1v66A18 PRO 51 HA 0.02 0.15 0.55 -0.51 4.44 4.64 1v66A18 PRO 51 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 1v66A18 PRO 51 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 1v66A18 PRO 51 HD3 0.00 0.25 0.24 -0.04 3.65 4.11 1v66A18 PRO 51 HB2 0.02 0.04 0.01 -0.04 2.28 2.30 1v66A18 PRO 51 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1v66A18 PRO 51 HD2 0.00 0.06 0.25 -0.04 3.68 3.96 1v66A18 ALA 52 H 0.04 0.18 -0.09 -0.55 8.40 7.99 1v66A18 ALA 52 HA 0.09 0.13 0.45 -0.75 4.34 4.26 1v66A18 ALA 52 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 1v66A18 VAL 53 H 0.11 0.09 -0.35 -0.55 8.24 7.54 1v66A18 VAL 53 HA 0.21 0.12 0.46 -0.75 4.13 4.17 1v66A18 VAL 53 HB 0.09 0.11 -0.03 -0.04 2.12 2.24 1v66A18 VAL 53 HG13 0.13 0.03 0.00 -0.04 0.97 1.09 1v66A18 VAL 53 HG23 0.15 -0.01 -0.03 -0.04 0.95 1.03 1v66A18 GLN 54 H 0.05 0.30 -0.33 -0.55 8.47 7.94 1v66A18 GLN 54 HA 0.02 0.05 0.34 -0.75 4.36 4.01 1v66A18 GLN 54 HB3 0.01 -0.04 -0.04 -0.04 2.02 1.91 1v66A18 GLN 54 HG3 0.02 0.35 -0.09 -0.04 2.39 2.63 1v66A18 GLN 54 HE21 0.01 0.23 -0.11 -0.04 6.97 7.05 1v66A18 GLN 54 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1v66A18 GLN 54 HB2 0.02 0.06 0.17 -0.04 2.15 2.36 1v66A18 GLN 54 HG2 0.01 -0.08 -0.02 -0.04 2.40 2.27 1v66A18 MET 55 H 0.04 0.48 -0.26 -0.55 8.47 8.18 1v66A18 MET 55 HA 0.01 0.06 0.45 -0.75 4.52 4.28 1v66A18 MET 55 HB3 0.02 -0.04 0.02 -0.04 2.03 2.00 1v66A18 MET 55 HG3 0.03 -0.02 0.02 -0.04 2.56 2.55 1v66A18 MET 55 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.99 1v66A18 MET 55 HB2 0.04 0.12 0.10 -0.04 2.15 2.37 1v66A18 MET 55 HG2 0.02 0.15 0.09 -0.04 2.63 2.85 1v66A18 LYS 56 H 0.03 0.33 -0.41 -0.55 8.42 7.81 1v66A18 LYS 56 HA -0.04 0.00 0.40 -0.75 4.32 3.93 1v66A18 LYS 56 HB3 -0.07 0.13 0.08 -0.04 1.79 1.89 1v66A18 LYS 56 HG3 -0.13 -0.12 0.05 -0.04 1.46 1.22 1v66A18 LYS 56 HD3 -0.16 0.01 0.02 -0.04 1.68 1.51 1v66A18 LYS 56 HE3 -0.64 -0.00 -0.04 -0.04 2.99 2.27 1v66A18 LYS 56 HB2 -0.10 0.18 0.16 -0.04 1.87 2.06 1v66A18 LYS 56 HG2 -0.36 0.02 -0.04 -0.04 1.46 1.04 1v66A18 LYS 56 HD2 -0.16 -0.03 0.00 -0.04 1.69 1.45 1v66A18 LYS 56 HE2 -1.29 0.03 -0.04 -0.04 2.99 1.65 1v66A18 ILE 57 H 0.01 0.39 -0.58 -0.55 8.25 7.51 1v66A18 ILE 57 HA 0.02 0.01 0.36 -0.75 4.18 3.82 1v66A18 ILE 57 HB -0.01 0.29 0.15 -0.04 1.89 2.28 1v66A18 ILE 57 HG13 0.01 0.26 0.07 -0.04 1.21 1.51 1v66A18 ILE 57 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 1v66A18 ILE 57 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1v66A18 ILE 57 HG12 0.01 -0.06 -0.00 -0.04 1.49 1.40 1v66A18 LYS 58 H 0.00 0.33 -0.23 -0.55 8.42 7.97 1v66A18 LYS 58 HA 0.01 0.07 0.43 -0.75 4.32 4.08 1v66A18 LYS 58 HB3 0.02 0.00 0.01 -0.04 1.79 1.79 1v66A18 LYS 58 HG3 -0.07 -0.08 -0.03 -0.04 1.46 1.24 1v66A18 LYS 58 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1v66A18 LYS 58 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.79 1v66A18 LYS 58 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 1v66A18 LYS 58 HG2 -0.06 0.05 -0.00 -0.04 1.46 1.40 1v66A18 LYS 58 HD2 -0.02 0.10 0.05 -0.04 1.69 1.77 1v66A18 LYS 58 HE2 -0.05 0.00 -0.05 -0.04 2.99 2.85 1v66A18 GLU 59 H 0.03 0.42 -0.12 -0.55 8.60 8.39 1v66A18 GLU 59 HA 0.06 0.05 0.41 -0.75 4.29 4.05 1v66A18 GLU 59 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1v66A18 GLU 59 HG3 0.00 0.00 -0.12 -0.04 2.34 2.19 1v66A18 GLU 59 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1v66A18 GLU 59 HG2 0.02 -0.03 0.03 -0.04 2.34 2.33 1v66A18 LEU 60 H 0.02 1.03 0.01 -0.55 8.37 8.89 1v66A18 LEU 60 HA 0.02 0.02 0.41 -0.75 4.35 4.03 1v66A18 LEU 60 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.50 1v66A18 LEU 60 HG -0.05 -0.01 0.03 -0.04 1.64 1.57 1v66A18 LEU 60 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1v66A18 LEU 60 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1v66A18 LEU 60 HB2 0.02 0.12 0.13 -0.04 1.64 1.86 1v66A18 TYR 61 H 0.17 0.64 -0.23 -0.55 8.29 8.31 1v66A18 TYR 61 HA -0.00 0.03 0.36 -0.75 4.56 4.19 1v66A18 TYR 61 HB3 -0.02 0.02 0.17 -0.04 2.98 3.10 1v66A18 TYR 61 HD2 -0.11 0.12 -0.20 -0.04 7.15 6.92 1v66A18 TYR 61 HE2 -0.33 0.01 0.01 -0.04 6.85 6.49 1v66A18 TYR 61 HB2 -0.03 0.03 0.07 -0.04 3.06 3.08 1v66A18 ARG 62 H 0.20 0.44 -0.43 -0.55 8.46 8.12 1v66A18 ARG 62 HA 0.54 0.03 0.51 -0.75 4.34 4.67 1v66A18 ARG 62 HB3 0.15 -0.09 -0.01 -0.04 1.80 1.81 1v66A18 ARG 62 HG3 0.16 0.02 -0.05 -0.04 1.67 1.76 1v66A18 ARG 62 HD3 0.11 -0.02 -0.03 -0.04 3.22 3.24 1v66A18 ARG 62 HB2 0.14 0.08 0.28 -0.04 1.90 2.36 1v66A18 ARG 62 HG2 0.36 -0.06 0.03 -0.04 1.67 1.96 1v66A18 ARG 62 HD2 0.13 -0.03 -0.03 -0.04 3.22 3.24 1v66A18 ARG 63 H 0.09 0.65 -0.07 -0.55 8.46 8.57 1v66A18 ARG 63 HA 0.02 0.06 0.52 -0.75 4.34 4.19 1v66A18 ARG 63 HB3 0.01 -0.07 0.15 -0.04 1.80 1.85 1v66A18 ARG 63 HG3 0.03 0.10 0.06 -0.04 1.67 1.82 1v66A18 ARG 63 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.12 1v66A18 ARG 63 HB2 0.02 0.07 0.11 -0.04 1.90 2.06 1v66A18 ARG 63 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 1v66A18 ARG 63 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1v66A18 ARG 64 H 0.09 0.17 -1.06 -0.55 8.46 7.11 1v66A18 ARG 64 HA -0.00 0.08 0.73 -0.75 4.34 4.39 1v66A18 ARG 64 HB3 -0.13 -0.02 0.05 -0.04 1.80 1.66 1v66A18 ARG 64 HG3 -0.03 -0.06 -0.09 -0.04 1.67 1.45 1v66A18 ARG 64 HD3 -0.06 0.12 0.07 -0.04 3.22 3.31 1v66A18 ARG 64 HB2 -0.15 0.15 0.10 -0.04 1.90 1.96 1v66A18 ARG 64 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.54 1v66A18 ARG 64 HD2 -0.03 -0.23 0.09 -0.04 3.22 3.01 1v66A18 PHE 65 H 0.26 0.29 -0.35 -0.55 8.34 7.99 1v66A18 PHE 65 HA -0.07 0.13 0.47 -0.75 4.62 4.40 1v66A18 PHE 65 HB3 -0.21 0.05 -0.30 -0.04 3.06 2.56 1v66A18 PHE 65 HD2 -0.06 0.05 0.12 -0.04 7.28 7.35 1v66A18 PHE 65 HE2 0.05 -0.06 0.06 -0.04 7.38 7.40 1v66A18 PHE 65 HZ 0.07 -0.05 0.02 -0.04 7.32 7.31 1v66A18 PHE 65 HB2 -0.09 -0.04 0.05 -0.04 3.15 3.03