============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 5 0.840 -0.434 3.196 -5.230 -99.200 -91.000 TYR 10 0.840 -14.179 1.344 8.404 -99.200 -91.000 TYR 14 0.840 -1.112 0.494 6.722 -99.200 -91.000 PHE 17 1.000 6.117 11.642 5.737 -99.200 -91.000 TYR 21 0.840 6.545 2.422 8.024 -99.200 -91.000 TYR 35 0.840 7.924 0.596 -5.384 -99.200 -91.000 TRP 38 1.040 4.524 9.826 -3.828 -99.200 -91.000 TRP6 38 1.020 5.797 9.872 -1.858 -99.200 -91.000 TYR 42 0.840 -5.835 2.930 -5.527 -99.200 -91.000 TRP 47 1.040 3.816 -0.964 -6.147 -99.200 -91.000 TRP6 47 1.020 2.067 -0.327 -7.572 -99.200 -91.000 TYR 49 0.840 8.118 -4.500 -4.730 -99.200 -91.000 HIS 64 0.900 -14.476 4.454 3.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqqA12 VAL 1 HA -0.04 -0.05 0.21 -0.75 4.13 3.50 1lqqA12 VAL 1 HB -0.03 -0.08 -0.01 -0.04 2.12 1.95 1lqqA12 VAL 1 HG13 -0.02 0.00 0.03 -0.04 0.97 0.94 1lqqA12 VAL 1 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.83 1lqqA12 ARG 2 H -0.06 0.03 0.25 -0.55 8.46 8.13 1lqqA12 ARG 2 HA -0.04 0.15 0.66 -0.75 4.34 4.35 1lqqA12 ARG 2 HB2 -0.09 0.05 0.08 -0.04 1.90 1.89 1lqqA12 ARG 2 HB3 -0.05 0.14 -0.03 -0.04 1.80 1.81 1lqqA12 ARG 2 HG2 -0.14 -0.12 -0.36 -0.04 1.67 1.02 1lqqA12 ARG 2 HG3 -0.10 0.04 -0.16 -0.04 1.67 1.41 1lqqA12 ARG 2 HD2 -0.05 0.14 -0.22 -0.04 3.22 3.04 1lqqA12 ARG 2 HD3 -0.07 -0.20 -0.08 -0.04 3.22 2.83 1lqqA12 ASP 3 H -0.10 0.33 0.25 -0.55 8.40 8.33 1lqqA12 ASP 3 HA -0.37 0.30 1.13 -0.75 4.63 4.93 1lqqA12 ASP 3 HB2 0.10 0.03 0.14 -0.04 2.71 2.94 1lqqA12 ASP 3 HB3 0.09 0.06 0.07 -0.04 2.70 2.88 1lqqA12 ALA 4 H -1.21 0.70 0.36 -0.55 8.40 7.70 1lqqA12 ALA 4 HA -1.07 0.06 0.40 -0.75 4.34 2.98 1lqqA12 ALA 4 HB3 -0.23 0.07 -0.08 -0.04 1.41 1.13 1lqqA12 TYR 5 H 0.09 0.24 0.14 -0.55 8.29 8.22 1lqqA12 TYR 5 HA 0.01 0.28 0.69 -0.75 4.56 4.79 1lqqA12 TYR 5 HB2 0.30 0.03 0.04 -0.04 3.06 3.39 1lqqA12 TYR 5 HB3 0.13 0.07 -0.20 -0.04 2.98 2.94 1lqqA12 TYR 5 HD2 0.11 0.06 -0.22 -0.04 7.15 7.07 1lqqA12 TYR 5 HE2 0.23 0.00 -0.40 -0.04 6.85 6.65 1lqqA12 ILE 6 H 0.09 0.66 0.30 -0.55 8.25 8.75 1lqqA12 ILE 6 HA 0.04 -0.02 0.44 -0.75 4.18 3.88 1lqqA12 ILE 6 HB 0.01 -0.02 0.01 -0.04 1.89 1.85 1lqqA12 ILE 6 HG12 0.34 0.09 -0.11 -0.04 1.49 1.76 1lqqA12 ILE 6 HG13 0.12 -0.02 -0.04 -0.04 1.21 1.22 1lqqA12 ILE 6 HG23 0.19 0.05 0.10 -0.04 0.93 1.23 1lqqA12 ILE 6 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1lqqA12 ALA 7 H 0.04 0.06 0.12 -0.55 8.40 8.08 1lqqA12 ALA 7 HA -0.03 0.20 0.38 -0.75 4.34 4.13 1lqqA12 ALA 7 HB3 -0.04 0.04 -0.05 -0.04 1.41 1.31 1lqqA12 LYS 8 H -0.16 0.45 0.12 -0.55 8.42 8.26 1lqqA12 LYS 8 HA -1.30 0.18 0.75 -0.75 4.32 3.20 1lqqA12 LYS 8 HB2 -0.23 -0.01 -0.71 -0.04 1.87 0.88 1lqqA12 LYS 8 HB3 -0.20 -0.26 -0.02 -0.04 1.79 1.28 1lqqA12 LYS 8 HG2 -1.16 -0.02 -0.12 -0.04 1.46 0.12 1lqqA12 LYS 8 HG3 -0.18 0.26 -0.27 -0.04 1.46 1.22 1lqqA12 LYS 8 HD2 -0.17 0.02 -0.21 -0.04 1.69 1.29 1lqqA12 LYS 8 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.52 1lqqA12 LYS 8 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1lqqA12 LYS 8 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.80 1lqqA12 ASN 9 H -0.10 -0.05 0.07 -0.55 8.53 7.90 1lqqA12 ASN 9 HA -0.03 0.25 0.78 -0.75 4.76 5.01 1lqqA12 ASN 9 HB2 -0.00 -0.01 -0.24 -0.04 2.88 2.59 1lqqA12 ASN 9 HB3 0.13 -0.01 0.01 -0.04 2.79 2.88 1lqqA12 ASN 9 HD21 0.08 -0.01 0.07 -0.04 7.03 7.13 1lqqA12 ASN 9 HD22 0.09 -0.00 0.03 -0.04 7.74 7.82 1lqqA12 TYR 10 H 0.07 0.07 0.11 -0.55 8.29 7.98 1lqqA12 TYR 10 HA 0.01 0.26 0.91 -0.75 4.56 4.99 1lqqA12 TYR 10 HB2 0.04 0.00 0.11 -0.04 3.06 3.17 1lqqA12 TYR 10 HB3 0.22 -0.10 0.24 -0.04 2.98 3.30 1lqqA12 TYR 10 HD2 0.10 -0.05 -0.12 -0.04 7.15 7.04 1lqqA12 TYR 10 HE2 0.01 0.00 -0.01 -0.04 6.85 6.82 1lqqA12 ASN 11 H -0.11 0.27 -0.05 -0.55 8.53 8.09 1lqqA12 ASN 11 HA -0.12 0.10 0.33 -0.75 4.76 4.31 1lqqA12 ASN 11 HB2 -0.06 -0.03 -0.14 -0.04 2.88 2.61 1lqqA12 ASN 11 HB3 -0.79 0.14 0.18 -0.04 2.79 2.28 1lqqA12 ASN 11 HD21 -0.06 0.01 0.05 -0.04 7.03 7.00 1lqqA12 ASN 11 HD22 -0.07 0.00 0.03 -0.04 7.74 7.66 1lqqA12 CYS 12 H -0.10 -0.15 -0.28 -0.55 8.50 7.41 1lqqA12 CYS 12 HA -0.05 0.25 0.93 -0.75 4.58 4.96 1lqqA12 CYS 12 HB2 -0.07 0.24 -0.03 -0.04 2.97 3.06 1lqqA12 CYS 12 HB3 -0.06 -0.08 -0.02 -0.04 2.97 2.77 1lqqA12 VAL 13 H 0.01 0.19 0.20 -0.55 8.24 8.09 1lqqA12 VAL 13 HA -0.02 0.13 0.80 -0.75 4.13 4.29 1lqqA12 VAL 13 HB 0.17 0.00 0.06 -0.04 2.12 2.32 1lqqA12 VAL 13 HG13 0.20 -0.05 -0.49 -0.04 0.97 0.59 1lqqA12 VAL 13 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 1lqqA12 TYR 14 H 0.19 0.51 0.17 -0.55 8.29 8.61 1lqqA12 TYR 14 HA 0.08 0.08 0.52 -0.75 4.56 4.48 1lqqA12 TYR 14 HB2 0.11 -0.10 0.12 -0.04 3.06 3.15 1lqqA12 TYR 14 HB3 0.14 -0.04 0.09 -0.04 2.98 3.13 1lqqA12 TYR 14 HD2 0.08 -0.06 0.00 -0.04 7.15 7.14 1lqqA12 TYR 14 HE2 0.05 -0.01 0.01 -0.04 6.85 6.85 1lqqA12 GLU 15 H 0.28 0.20 0.17 -0.55 8.60 8.71 1lqqA12 GLU 15 HA 0.11 0.14 0.76 -0.75 4.29 4.55 1lqqA12 GLU 15 HB2 -0.03 0.01 -0.03 -0.04 2.09 2.00 1lqqA12 GLU 15 HB3 0.06 0.08 -0.07 -0.04 1.99 2.02 1lqqA12 GLU 15 HG2 0.14 -0.03 0.10 -0.04 2.34 2.52 1lqqA12 GLU 15 HG3 0.08 -0.03 -0.02 -0.04 2.34 2.33 1lqqA12 CYS 16 H 0.06 0.25 0.08 -0.55 8.50 8.35 1lqqA12 CYS 16 HA -0.03 0.14 0.79 -0.75 4.58 4.72 1lqqA12 CYS 16 HB2 0.13 0.10 0.03 -0.04 2.97 3.19 1lqqA12 CYS 16 HB3 0.18 0.06 -0.18 -0.04 2.97 2.99 1lqqA12 PHE 17 H 0.14 0.06 0.19 -0.55 8.34 8.19 1lqqA12 PHE 17 HA 0.26 0.22 0.80 -0.75 4.62 5.14 1lqqA12 PHE 17 HB2 0.01 -0.03 0.04 -0.04 3.15 3.13 1lqqA12 PHE 17 HB3 0.07 0.03 0.07 -0.04 3.06 3.18 1lqqA12 PHE 17 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.20 1lqqA12 PHE 17 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.29 1lqqA12 PHE 17 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 1lqqA12 ARG 18 H 0.17 0.02 0.21 -0.55 8.46 8.31 1lqqA12 ARG 18 HA 0.13 0.25 0.73 -0.75 4.34 4.70 1lqqA12 ARG 18 HB2 0.16 -0.11 -0.01 -0.04 1.90 1.89 1lqqA12 ARG 18 HB3 0.11 -0.06 0.15 -0.04 1.80 1.95 1lqqA12 ARG 18 HG2 0.14 -0.08 -0.26 -0.04 1.67 1.44 1lqqA12 ARG 18 HG3 0.10 0.05 -0.02 -0.04 1.67 1.75 1lqqA12 ARG 18 HD2 0.08 0.02 0.01 -0.04 3.22 3.29 1lqqA12 ARG 18 HD3 0.11 -0.04 0.14 -0.04 3.22 3.39 1lqqA12 ASP 19 H 0.08 0.21 0.20 -0.55 8.40 8.34 1lqqA12 ASP 19 HA 0.10 0.09 0.75 -0.75 4.63 4.81 1lqqA12 ASP 19 HB2 0.04 0.05 0.22 -0.04 2.71 2.98 1lqqA12 ASP 19 HB3 0.08 0.13 0.13 -0.04 2.70 3.00 1lqqA12 SER 20 H 0.08 0.10 0.14 -0.55 8.46 8.24 1lqqA12 SER 20 HA 0.06 0.14 0.41 -0.75 4.49 4.34 1lqqA12 SER 20 HB2 0.08 -0.04 0.14 -0.04 3.95 4.09 1lqqA12 SER 20 HB3 0.07 0.08 -0.09 -0.04 3.93 3.95 1lqqA12 TYR 21 H 0.20 0.02 -0.40 -0.55 8.29 7.56 1lqqA12 TYR 21 HA 0.01 0.09 0.32 -0.75 4.56 4.23 1lqqA12 TYR 21 HB2 0.06 -0.03 0.03 -0.04 3.06 3.09 1lqqA12 TYR 21 HB3 0.06 0.00 -0.01 -0.04 2.98 2.98 1lqqA12 TYR 21 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 1lqqA12 TYR 21 HE2 -0.03 0.04 -0.01 -0.04 6.85 6.80 1lqqA12 CYS 22 H 0.20 0.13 -0.40 -0.55 8.50 7.89 1lqqA12 CYS 22 HA 0.02 0.01 0.31 -0.75 4.58 4.16 1lqqA12 CYS 22 HB2 0.13 0.13 -0.09 -0.04 2.97 3.10 1lqqA12 CYS 22 HB3 0.08 0.06 -0.21 -0.04 2.97 2.86 1lqqA12 ASN 23 H 0.06 0.50 -0.16 -0.55 8.53 8.38 1lqqA12 ASN 23 HA -0.03 -0.15 0.51 -0.75 4.76 4.33 1lqqA12 ASN 23 HB2 0.06 0.05 0.20 -0.04 2.88 3.15 1lqqA12 ASN 23 HB3 0.02 0.03 0.24 -0.04 2.79 3.04 1lqqA12 ASN 23 HD21 0.02 0.01 0.15 -0.04 7.03 7.17 1lqqA12 ASN 23 HD22 -0.02 0.05 0.07 -0.04 7.74 7.80 1lqqA12 ASP 24 H -0.07 0.66 -0.30 -0.55 8.40 8.13 1lqqA12 ASP 24 HA -0.10 0.02 0.38 -0.75 4.63 4.18 1lqqA12 ASP 24 HB2 -0.14 0.04 0.09 -0.04 2.71 2.67 1lqqA12 ASP 24 HB3 -0.26 0.02 0.04 -0.04 2.70 2.45 1lqqA12 LEU 25 H -0.28 0.77 0.13 -0.55 8.37 8.45 1lqqA12 LEU 25 HA -0.26 0.00 0.39 -0.75 4.35 3.73 1lqqA12 LEU 25 HB2 -0.44 -0.01 0.06 -0.04 1.64 1.21 1lqqA12 LEU 25 HB3 -0.16 0.01 0.20 -0.04 1.64 1.66 1lqqA12 LEU 25 HG -0.18 0.03 -0.32 -0.04 1.64 1.13 1lqqA12 LEU 25 HD13 -0.52 0.01 0.00 -0.04 0.93 0.38 1lqqA12 LEU 25 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.66 1lqqA12 CYS 26 H -0.12 0.72 -0.14 -0.55 8.50 8.41 1lqqA12 CYS 26 HA -0.10 0.01 0.35 -0.75 4.58 4.09 1lqqA12 CYS 26 HB2 -0.14 0.10 -0.05 -0.04 2.97 2.84 1lqqA12 CYS 26 HB3 -0.17 -0.03 -0.19 -0.04 2.97 2.54 1lqqA12 THR 27 H -0.12 0.46 -0.09 -0.55 8.28 7.99 1lqqA12 THR 27 HA -0.09 0.19 0.42 -0.75 4.39 4.15 1lqqA12 THR 27 HB -0.07 -0.03 0.04 -0.04 4.32 4.22 1lqqA12 THR 27 HG23 -0.11 0.05 -0.00 -0.04 1.22 1.12 1lqqA12 LYS 28 H -0.10 0.65 -0.22 -0.55 8.42 8.20 1lqqA12 LYS 28 HA -0.06 -0.03 0.35 -0.75 4.32 3.82 1lqqA12 LYS 28 HB2 -0.11 0.04 0.09 -0.04 1.87 1.86 1lqqA12 LYS 28 HB3 -0.10 0.19 0.13 -0.04 1.79 1.96 1lqqA12 LYS 28 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 1lqqA12 LYS 28 HG3 -0.07 -0.08 -0.01 -0.04 1.46 1.26 1lqqA12 LYS 28 HD2 -0.04 0.09 -0.55 -0.04 1.69 1.14 1lqqA12 LYS 28 HD3 -0.03 -0.05 -0.07 -0.04 1.68 1.48 1lqqA12 LYS 28 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1lqqA12 LYS 28 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.83 1lqqA12 ASN 29 H -0.07 0.36 -0.32 -0.55 8.53 7.96 1lqqA12 ASN 29 HA -0.03 0.08 0.62 -0.75 4.76 4.67 1lqqA12 ASN 29 HB2 -0.05 0.06 0.13 -0.04 2.88 2.98 1lqqA12 ASN 29 HB3 -0.04 -0.08 -0.06 -0.04 2.79 2.57 1lqqA12 ASN 29 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 1lqqA12 ASN 29 HD22 0.00 -0.02 0.01 -0.04 7.74 7.70 1lqqA12 GLY 30 H -0.06 0.19 -0.35 -0.55 8.43 7.66 1lqqA12 GLY 30 HA2 -0.05 0.09 0.31 -0.51 4.01 3.85 1lqqA12 GLY 30 HA3 -0.04 0.06 0.79 -0.51 4.01 4.31 1lqqA12 ALA 31 H -0.09 0.43 0.10 -0.55 8.40 8.30 1lqqA12 ALA 31 HA -0.10 0.09 0.56 -0.75 4.34 4.15 1lqqA12 ALA 31 HB3 -0.16 -0.03 -0.25 -0.04 1.41 0.93 1lqqA12 SER 32 H -0.12 0.65 0.30 -0.55 8.46 8.75 1lqqA12 SER 32 HA -0.08 0.08 0.57 -0.75 4.49 4.30 1lqqA12 SER 32 HB2 -0.05 0.08 0.21 -0.04 3.95 4.15 1lqqA12 SER 32 HB3 -0.09 -0.05 0.05 -0.04 3.93 3.80 1lqqA12 SER 33 H -0.39 0.42 0.09 -0.55 8.46 8.03 1lqqA12 SER 33 HA -0.29 0.12 0.39 -0.75 4.49 3.96 1lqqA12 SER 33 HB2 -0.42 -0.06 -0.26 -0.04 3.95 3.17 1lqqA12 SER 33 HB3 -0.50 -0.05 -0.04 -0.04 3.93 3.30 1lqqA12 GLY 34 H -0.21 0.23 0.23 -0.55 8.43 8.13 1lqqA12 GLY 34 HA2 -0.08 0.20 0.96 -0.51 4.01 4.57 1lqqA12 GLY 34 HA3 -0.09 0.02 0.15 -0.51 4.01 3.58 1lqqA12 TYR 35 H 0.09 0.85 0.37 -0.55 8.29 9.04 1lqqA12 TYR 35 HA 0.08 0.06 0.63 -0.75 4.56 4.58 1lqqA12 TYR 35 HB2 0.00 -0.08 0.17 -0.04 3.06 3.12 1lqqA12 TYR 35 HB3 0.15 0.07 -0.11 -0.04 2.98 3.06 1lqqA12 TYR 35 HD2 -0.12 0.10 -0.30 -0.04 7.15 6.79 1lqqA12 TYR 35 HE2 -0.53 -0.01 -0.14 -0.04 6.85 6.13 1lqqA12 CYS 36 H 0.14 0.08 0.20 -0.55 8.50 8.36 1lqqA12 CYS 36 HA 0.09 0.07 1.04 -0.75 4.58 5.02 1lqqA12 CYS 36 HB2 0.04 0.06 -0.00 -0.04 2.97 3.03 1lqqA12 CYS 36 HB3 -0.21 -0.04 -0.10 -0.04 2.97 2.58 1lqqA12 GLN 37 H 0.06 0.85 0.46 -0.55 8.47 9.30 1lqqA12 GLN 37 HA -0.44 0.15 0.72 -0.75 4.36 4.04 1lqqA12 GLN 37 HB2 0.14 -0.03 -0.43 -0.04 2.15 1.79 1lqqA12 GLN 37 HB3 0.25 -0.02 -0.15 -0.04 2.02 2.06 1lqqA12 GLN 37 HG2 -0.43 -0.01 -0.10 -0.04 2.40 1.82 1lqqA12 GLN 37 HG3 0.12 0.01 -0.06 -0.04 2.39 2.41 1lqqA12 GLN 37 HE21 -0.27 -0.02 -0.05 -0.04 6.97 6.59 1lqqA12 GLN 37 HE22 -0.32 -0.00 0.01 -0.04 7.69 7.33 1lqqA12 TRP 38 H -0.11 0.29 0.14 -0.55 7.97 7.74 1lqqA12 TRP 38 HA 0.06 0.10 0.69 -0.75 4.62 4.71 1lqqA12 TRP 38 HB2 -0.02 -0.00 0.05 -0.04 3.23 3.22 1lqqA12 TRP 38 HB3 0.04 0.02 0.07 -0.04 3.23 3.32 1lqqA12 TRP 38 HD1 0.01 0.06 -0.10 -0.04 7.22 7.16 1lqqA12 TRP 38 HE1 0.00 0.03 -0.05 -0.04 10.20 10.14 1lqqA12 TRP 38 HE3 -0.03 -0.03 -0.06 -0.04 7.59 7.42 1lqqA12 TRP 38 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.36 1lqqA12 TRP 38 HZ3 -0.12 0.25 0.00 -0.04 7.13 7.22 1lqqA12 TRP 38 HH2 0.01 0.02 -0.07 -0.04 7.19 7.12 1lqqA12 ALA 39 H 0.08 0.51 0.21 -0.55 8.40 8.66 1lqqA12 ALA 39 HA -0.03 -0.02 0.25 -0.75 4.34 3.79 1lqqA12 ALA 39 HB3 0.08 0.03 0.07 -0.04 1.41 1.56 1lqqA12 GLY 40 H -0.31 0.16 -0.01 -0.55 8.43 7.72 1lqqA12 GLY 40 HA2 0.03 0.22 0.58 -0.51 4.01 4.33 1lqqA12 GLY 40 HA3 -0.32 -0.04 0.21 -0.51 4.01 3.35 1lqqA12 LYS 41 H -0.61 -0.10 0.07 -0.55 8.42 7.23 1lqqA12 LYS 41 HA -0.05 0.16 0.42 -0.75 4.32 4.10 1lqqA12 LYS 41 HB2 0.01 0.10 -0.50 -0.04 1.87 1.44 1lqqA12 LYS 41 HB3 0.16 -0.03 -0.09 -0.04 1.79 1.79 1lqqA12 LYS 41 HG2 0.16 -0.07 -0.02 -0.04 1.46 1.50 1lqqA12 LYS 41 HG3 0.06 0.03 0.12 -0.04 1.46 1.63 1lqqA12 LYS 41 HD2 0.08 0.06 0.03 -0.04 1.69 1.82 1lqqA12 LYS 41 HD3 0.16 -0.01 -0.04 -0.04 1.68 1.74 1lqqA12 LYS 41 HE2 0.12 -0.01 -0.00 -0.04 2.99 3.05 1lqqA12 LYS 41 HE3 0.08 -0.02 0.01 -0.04 2.99 3.02 1lqqA12 TYR 42 H -1.15 0.05 0.01 -0.55 8.29 6.65 1lqqA12 TYR 42 HA -0.04 0.20 0.78 -0.75 4.56 4.75 1lqqA12 TYR 42 HB2 -0.05 0.01 0.10 -0.04 3.06 3.08 1lqqA12 TYR 42 HB3 -0.03 0.17 -0.06 -0.04 2.98 3.02 1lqqA12 TYR 42 HD2 -0.00 -0.02 -0.38 -0.04 7.15 6.70 1lqqA12 TYR 42 HE2 0.14 0.01 -0.06 -0.04 6.85 6.89 1lqqA12 GLY 43 H -0.16 0.08 -0.27 -0.55 8.43 7.53 1lqqA12 GLY 43 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 1lqqA12 GLY 43 HA3 -0.03 0.27 0.91 -0.51 4.01 4.64 1lqqA12 ASN 44 H 0.03 0.29 0.27 -0.55 8.53 8.58 1lqqA12 ASN 44 HA 0.25 0.04 1.02 -0.75 4.76 5.32 1lqqA12 ASN 44 HB2 0.35 0.05 0.14 -0.04 2.88 3.38 1lqqA12 ASN 44 HB3 0.08 -0.04 0.07 -0.04 2.79 2.86 1lqqA12 ASN 44 HD21 0.14 -0.13 -0.12 -0.04 7.03 6.88 1lqqA12 ASN 44 HD22 0.07 0.03 -0.01 -0.04 7.74 7.78 1lqqA12 ALA 45 H 0.34 0.72 0.44 -0.55 8.40 9.36 1lqqA12 ALA 45 HA 0.23 0.21 0.22 -0.75 4.34 4.25 1lqqA12 ALA 45 HB3 0.32 0.03 -0.00 -0.04 1.41 1.71 1lqqA12 CYS 46 H 0.23 0.18 0.16 -0.55 8.50 8.53 1lqqA12 CYS 46 HA 0.14 0.06 0.95 -0.75 4.58 4.98 1lqqA12 CYS 46 HB2 0.14 0.00 0.13 -0.04 2.97 3.20 1lqqA12 CYS 46 HB3 0.06 0.07 -0.05 -0.04 2.97 3.02 1lqqA12 TRP 47 H 0.09 0.78 0.41 -0.55 7.97 8.69 1lqqA12 TRP 47 HA -0.31 0.34 1.00 -0.75 4.62 4.89 1lqqA12 TRP 47 HB2 -0.51 -0.05 -0.14 -0.04 3.23 2.49 1lqqA12 TRP 47 HB3 -0.77 -0.03 -0.05 -0.04 3.23 2.33 1lqqA12 TRP 47 HD1 -0.77 -0.09 -0.44 -0.04 7.22 5.87 1lqqA12 TRP 47 HE1 -0.24 -0.04 -0.16 -0.04 10.20 9.72 1lqqA12 TRP 47 HE3 -1.52 -0.04 -0.25 -0.04 7.59 5.73 1lqqA12 TRP 47 HZ2 -0.08 0.01 -0.11 -0.04 7.44 7.21 1lqqA12 TRP 47 HZ3 -0.20 -0.02 -0.14 -0.04 7.13 6.73 1lqqA12 TRP 47 HH2 -0.03 0.04 -0.11 -0.04 7.19 7.05 1lqqA12 CYS 48 H -0.51 0.63 0.35 -0.55 8.50 8.43 1lqqA12 CYS 48 HA -0.10 0.14 1.13 -0.75 4.58 5.00 1lqqA12 CYS 48 HB2 -0.20 -0.01 -0.01 -0.04 2.97 2.71 1lqqA12 CYS 48 HB3 -0.18 0.07 -0.02 -0.04 2.97 2.80 1lqqA12 TYR 49 H -0.32 0.87 0.39 -0.55 8.29 8.68 1lqqA12 TYR 49 HA -0.20 0.04 1.03 -0.75 4.56 4.68 1lqqA12 TYR 49 HB2 0.05 0.03 -0.09 -0.04 3.06 3.02 1lqqA12 TYR 49 HB3 0.20 -0.02 -0.02 -0.04 2.98 3.11 1lqqA12 TYR 49 HD2 0.03 -0.05 -0.22 -0.04 7.15 6.87 1lqqA12 TYR 49 HE2 0.03 -0.05 -0.23 -0.04 6.85 6.56 1lqqA12 ALA 50 H 0.02 0.10 -0.12 -0.55 8.40 7.85 1lqqA12 ALA 50 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1lqqA12 ALA 50 HB3 0.01 0.04 0.03 -0.04 1.41 1.44 1lqqA12 LEU 51 H -0.09 0.48 0.15 -0.55 8.37 8.36 1lqqA12 LEU 51 HA -0.10 0.08 0.39 -0.75 4.35 3.96 1lqqA12 LEU 51 HB2 -0.10 -0.03 0.09 -0.04 1.64 1.56 1lqqA12 LEU 51 HB3 -0.07 -0.02 -0.10 -0.04 1.64 1.41 1lqqA12 LEU 51 HG -0.10 0.03 -0.10 -0.04 1.64 1.42 1lqqA12 LEU 51 HD13 -0.11 0.00 -0.11 -0.04 0.93 0.68 1lqqA12 LEU 51 HD23 -0.21 -0.04 -0.26 -0.04 0.89 0.34 1lqqA12 PRO 52 HA -0.04 0.18 0.37 -0.51 4.44 4.44 1lqqA12 PRO 52 HB2 -0.03 -0.03 0.24 -0.04 2.28 2.42 1lqqA12 PRO 52 HB3 -0.04 0.40 0.16 -0.04 2.02 2.50 1lqqA12 PRO 52 HG2 -0.04 -0.16 -0.21 -0.04 2.03 1.58 1lqqA12 PRO 52 HG3 -0.04 0.33 -0.12 -0.04 2.03 2.16 1lqqA12 PRO 52 HD2 -0.06 -0.01 -0.11 -0.04 3.68 3.46 1lqqA12 PRO 52 HD3 -0.07 0.15 -0.58 -0.04 3.65 3.10 1lqqA12 ASP 53 H -0.04 0.36 -1.42 -0.55 8.40 6.75 1lqqA12 ASP 53 HA -0.04 -0.00 0.18 -0.75 4.63 4.01 1lqqA12 ASP 53 HB2 -0.02 0.05 -0.25 -0.04 2.71 2.45 1lqqA12 ASP 53 HB3 -0.02 -0.02 -0.04 -0.04 2.70 2.57 1lqqA12 ASN 54 H -0.03 0.47 -0.84 -0.55 8.53 7.58 1lqqA12 ASN 54 HA -0.03 0.13 0.58 -0.75 4.76 4.69 1lqqA12 ASN 54 HB2 -0.02 -0.04 0.16 -0.04 2.88 2.94 1lqqA12 ASN 54 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 1lqqA12 ASN 54 HD21 -0.02 0.08 0.15 -0.04 7.03 7.19 1lqqA12 ASN 54 HD22 -0.03 -0.00 0.07 -0.04 7.74 7.74 1lqqA12 VAL 55 H -0.04 0.05 -0.87 -0.55 8.24 6.84 1lqqA12 VAL 55 HA -0.02 0.26 0.73 -0.75 4.13 4.35 1lqqA12 VAL 55 HB -0.05 -0.11 -0.03 -0.04 2.12 1.89 1lqqA12 VAL 55 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 1lqqA12 VAL 55 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.63 1lqqA12 PRO 56 HA -0.05 0.08 0.48 -0.51 4.44 4.45 1lqqA12 PRO 56 HB2 -0.05 0.03 0.17 -0.04 2.28 2.38 1lqqA12 PRO 56 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 1lqqA12 PRO 56 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 1lqqA12 PRO 56 HG3 -0.03 0.04 0.03 -0.04 2.03 2.02 1lqqA12 PRO 56 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 1lqqA12 PRO 56 HD3 -0.03 0.35 -0.17 -0.04 3.65 3.76 1lqqA12 ILE 57 H -0.05 0.43 0.14 -0.55 8.25 8.22 1lqqA12 ILE 57 HA -0.01 -0.30 0.36 -0.75 4.18 3.48 1lqqA12 ILE 57 HB -0.03 0.18 0.01 -0.04 1.89 2.00 1lqqA12 ILE 57 HG12 -0.05 0.19 -0.25 -0.04 1.49 1.34 1lqqA12 ILE 57 HG13 -0.09 -0.06 -0.11 -0.04 1.21 0.92 1lqqA12 ILE 57 HG23 -0.10 0.02 -0.12 -0.04 0.93 0.69 1lqqA12 ILE 57 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.65 1lqqA12 ARG 58 H 0.05 0.46 0.19 -0.55 8.46 8.61 1lqqA12 ARG 58 HA -0.14 0.23 0.91 -0.75 4.34 4.59 1lqqA12 ARG 58 HB2 0.07 -0.05 -0.24 -0.04 1.90 1.64 1lqqA12 ARG 58 HB3 -0.01 0.06 -0.15 -0.04 1.80 1.65 1lqqA12 ARG 58 HG2 -0.05 -0.07 -0.80 -0.04 1.67 0.71 1lqqA12 ARG 58 HG3 -0.11 0.09 -0.09 -0.04 1.67 1.52 1lqqA12 ARG 58 HD2 -0.09 0.04 -0.03 -0.04 3.22 3.11 1lqqA12 ARG 58 HD3 -0.06 -0.01 -0.77 -0.04 3.22 2.34 1lqqA12 VAL 59 H -0.36 0.21 0.14 -0.55 8.24 7.69 1lqqA12 VAL 59 HA -1.25 0.08 0.65 -0.75 4.13 2.86 1lqqA12 VAL 59 HB -0.22 0.02 0.10 -0.04 2.12 1.98 1lqqA12 VAL 59 HG13 -0.18 -0.01 -0.32 -0.04 0.97 0.42 1lqqA12 VAL 59 HG23 -0.16 0.05 -0.04 -0.04 0.95 0.75 1lqqA12 PRO 60 HA 0.13 0.08 0.47 -0.51 4.44 4.61 1lqqA12 PRO 60 HB2 0.06 0.08 -0.04 -0.04 2.28 2.33 1lqqA12 PRO 60 HB3 0.16 0.05 0.02 -0.04 2.02 2.21 1lqqA12 PRO 60 HG2 0.11 0.08 0.02 -0.04 2.03 2.20 1lqqA12 PRO 60 HG3 0.38 -0.03 -0.04 -0.04 2.03 2.30 1lqqA12 PRO 60 HD2 -0.09 0.15 0.14 -0.04 3.68 3.84 1lqqA12 PRO 60 HD3 -0.23 0.11 0.19 -0.04 3.65 3.69 1lqqA12 GLY 61 H 0.05 0.16 0.00 -0.55 8.43 8.10 1lqqA12 GLY 61 HA2 0.03 0.01 0.37 -0.51 4.01 3.91 1lqqA12 GLY 61 HA3 0.02 0.22 0.78 -0.51 4.01 4.52 1lqqA12 LYS 62 H 0.03 0.22 -0.26 -0.55 8.42 7.86 1lqqA12 LYS 62 HA 0.04 -0.06 0.40 -0.75 4.32 3.95 1lqqA12 LYS 62 HB2 0.07 0.05 0.06 -0.04 1.87 2.00 1lqqA12 LYS 62 HB3 0.05 0.24 0.36 -0.04 1.79 2.40 1lqqA12 LYS 62 HG2 0.11 -0.06 -0.12 -0.04 1.46 1.35 1lqqA12 LYS 62 HG3 0.16 0.01 -0.06 -0.04 1.46 1.53 1lqqA12 LYS 62 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.61 1lqqA12 LYS 62 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1lqqA12 LYS 62 HE2 0.04 0.03 -0.41 -0.04 2.99 2.61 1lqqA12 LYS 62 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 1lqqA12 CYS 63 H 0.02 0.02 0.15 -0.55 8.50 8.13 1lqqA12 CYS 63 HA -0.18 0.33 0.47 -0.75 4.58 4.45 1lqqA12 CYS 63 HB2 -0.02 0.06 0.25 -0.04 2.97 3.22 1lqqA12 CYS 63 HB3 0.00 -0.09 0.18 -0.04 2.97 3.02 1lqqA12 HIS 64 H -0.45 0.38 0.03 -0.55 8.41 7.83 1lqqA12 HIS 64 HA 0.02 0.08 0.32 -0.75 4.63 4.30 1lqqA12 HIS 64 HB2 0.02 -0.06 0.06 -0.04 3.26 3.24 1lqqA12 HIS 64 HB3 0.02 0.14 -0.20 -0.04 3.20 3.12 1lqqA12 HIS 64 HD2 0.03 0.21 -0.07 -0.04 6.97 7.09 1lqqA12 HIS 64 HE1 0.16 -0.12 -0.14 -0.04 7.75 7.61