============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 6 0.840 3.973 -0.077 4.621 -99.200 -91.000 TYR 11 0.840 -0.350 -11.141 -7.530 -99.200 -91.000 TYR 15 0.840 -0.961 -1.659 -5.036 -99.200 -91.000 PHE 18 1.000 13.520 4.790 -8.297 -99.200 -91.000 TYR 22 0.840 3.181 3.964 -8.595 -99.200 -91.000 TYR 36 0.840 4.695 7.423 3.637 -99.200 -91.000 TRP 39 1.040 11.188 2.698 -1.059 -99.200 -91.000 TRP6 39 1.020 12.384 4.582 -1.914 -99.200 -91.000 TYR 43 0.840 6.163 -2.157 5.124 -99.200 -91.000 TRP 48 1.040 0.884 4.786 5.529 -99.200 -91.000 TRP6 48 1.020 0.549 3.163 7.249 -99.200 -91.000 TYR 50 0.840 -0.892 8.187 6.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqiA1 MET 1 HA -0.00 -0.03 0.16 -0.75 4.52 3.89 1lqiA1 MET 1 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.10 1lqiA1 MET 1 HB3 -0.00 -0.03 0.10 -0.04 2.03 2.06 1lqiA1 MET 1 HG2 0.00 -0.00 0.07 -0.04 2.63 2.65 1lqiA1 MET 1 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.55 1lqiA1 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 1lqiA1 VAL 2 H 0.00 0.17 0.14 -0.55 8.24 8.00 1lqiA1 VAL 2 HA -0.02 0.23 0.57 -0.75 4.13 4.16 1lqiA1 VAL 2 HB 0.02 -0.11 -0.12 -0.04 2.12 1.87 1lqiA1 VAL 2 HG13 -0.00 0.08 -0.08 -0.04 0.97 0.93 1lqiA1 VAL 2 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 1lqiA1 ARG 3 H -0.03 0.66 0.10 -0.55 8.46 8.64 1lqiA1 ARG 3 HA 0.02 0.03 0.57 -0.75 4.34 4.21 1lqiA1 ARG 3 HB2 -0.04 -0.02 -0.05 -0.04 1.90 1.75 1lqiA1 ARG 3 HB3 -0.01 0.09 -0.19 -0.04 1.80 1.65 1lqiA1 ARG 3 HG2 -0.05 -0.00 -0.24 -0.04 1.67 1.33 1lqiA1 ARG 3 HG3 -0.06 0.13 -0.28 -0.04 1.67 1.42 1lqiA1 ARG 3 HD2 -0.15 -0.02 -0.22 -0.04 3.22 2.78 1lqiA1 ARG 3 HD3 -0.16 -0.08 -0.60 -0.04 3.22 2.34 1lqiA1 ASP 4 H 0.03 0.19 0.16 -0.55 8.40 8.24 1lqiA1 ASP 4 HA -0.38 0.22 1.09 -0.75 4.63 4.81 1lqiA1 ASP 4 HB2 0.47 0.04 0.13 -0.04 2.71 3.31 1lqiA1 ASP 4 HB3 -0.06 0.01 0.12 -0.04 2.70 2.74 1lqiA1 ALA 5 H -1.25 0.53 0.28 -0.55 8.40 7.41 1lqiA1 ALA 5 HA -1.56 0.07 0.47 -0.75 4.34 2.56 1lqiA1 ALA 5 HB3 -0.27 0.04 -0.15 -0.04 1.41 0.99 1lqiA1 TYR 6 H -0.04 0.17 0.11 -0.55 8.29 7.98 1lqiA1 TYR 6 HA -0.36 0.10 0.72 -0.75 4.56 4.27 1lqiA1 TYR 6 HB2 -0.12 -0.00 0.22 -0.04 3.06 3.12 1lqiA1 TYR 6 HB3 -0.15 0.10 0.09 -0.04 2.98 2.99 1lqiA1 TYR 6 HD2 -0.12 -0.01 -0.04 -0.04 7.15 6.93 1lqiA1 TYR 6 HE2 -0.14 0.10 -0.14 -0.04 6.85 6.63 1lqiA1 ILE 7 H -0.36 0.11 0.38 -0.55 8.25 7.83 1lqiA1 ILE 7 HA -0.17 0.14 0.31 -0.75 4.18 3.70 1lqiA1 ILE 7 HB -0.35 -0.03 0.17 -0.04 1.89 1.65 1lqiA1 ILE 7 HG12 -0.41 0.05 -0.21 -0.04 1.49 0.87 1lqiA1 ILE 7 HG13 -0.27 0.11 0.04 -0.04 1.21 1.06 1lqiA1 ILE 7 HG23 -0.17 -0.00 0.08 -0.04 0.93 0.80 1lqiA1 ILE 7 HD13 -0.95 -0.02 -0.07 -0.04 0.88 -0.21 1lqiA1 ALA 8 H 0.03 0.47 0.30 -0.55 8.40 8.65 1lqiA1 ALA 8 HA 0.19 0.49 0.90 -0.75 4.34 5.16 1lqiA1 ALA 8 HB3 0.07 0.02 -0.48 -0.04 1.41 0.97 1lqiA1 LYS 9 H 0.14 0.20 -0.09 -0.55 8.42 8.11 1lqiA1 LYS 9 HA 0.17 0.29 0.73 -0.75 4.32 4.76 1lqiA1 LYS 9 HB2 -0.15 0.09 -0.27 -0.04 1.87 1.50 1lqiA1 LYS 9 HB3 0.19 -0.19 -0.10 -0.04 1.79 1.65 1lqiA1 LYS 9 HG2 -0.03 0.07 -0.05 -0.04 1.46 1.41 1lqiA1 LYS 9 HG3 0.28 -0.13 0.08 -0.04 1.46 1.65 1lqiA1 LYS 9 HD2 0.08 -0.01 0.13 -0.04 1.69 1.86 1lqiA1 LYS 9 HD3 -0.15 0.09 -0.06 -0.04 1.68 1.52 1lqiA1 LYS 9 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 1lqiA1 LYS 9 HE3 0.10 -0.02 0.02 -0.04 2.99 3.04 1lqiA1 ASN 10 H -0.03 0.20 0.11 -0.55 8.53 8.26 1lqiA1 ASN 10 HA -0.17 0.14 0.35 -0.75 4.76 4.33 1lqiA1 ASN 10 HB2 -0.54 -0.05 0.14 -0.04 2.88 2.39 1lqiA1 ASN 10 HB3 -0.87 0.04 -0.00 -0.04 2.79 1.91 1lqiA1 ASN 10 HD21 -0.15 -0.02 0.03 -0.04 7.03 6.86 1lqiA1 ASN 10 HD22 -0.08 0.04 0.03 -0.04 7.74 7.69 1lqiA1 TYR 11 H 0.12 -0.05 -0.80 -0.55 8.29 7.00 1lqiA1 TYR 11 HA 0.00 0.30 0.82 -0.75 4.56 4.93 1lqiA1 TYR 11 HB2 -0.01 0.04 0.09 -0.04 3.06 3.13 1lqiA1 TYR 11 HB3 -0.00 -0.23 0.20 -0.04 2.98 2.90 1lqiA1 TYR 11 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 1lqiA1 TYR 11 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 1lqiA1 ASN 12 H 0.03 0.47 -0.31 -0.55 8.53 8.17 1lqiA1 ASN 12 HA 0.06 0.09 0.34 -0.75 4.76 4.50 1lqiA1 ASN 12 HB2 0.04 -0.06 -0.02 -0.04 2.88 2.80 1lqiA1 ASN 12 HB3 0.06 0.26 0.17 -0.04 2.79 3.24 1lqiA1 ASN 12 HD21 0.06 0.06 0.17 -0.04 7.03 7.28 1lqiA1 ASN 12 HD22 0.05 0.11 0.18 -0.04 7.74 8.04 1lqiA1 CYS 13 H 0.14 -0.25 -0.88 -0.55 8.50 6.96 1lqiA1 CYS 13 HA 0.09 0.21 0.62 -0.75 4.58 4.75 1lqiA1 CYS 13 HB2 0.14 -0.18 -0.03 -0.04 2.97 2.86 1lqiA1 CYS 13 HB3 0.04 0.03 0.09 -0.04 2.97 3.09 1lqiA1 VAL 14 H 0.09 0.17 0.15 -0.55 8.24 8.10 1lqiA1 VAL 14 HA 0.25 0.46 0.88 -0.75 4.13 4.97 1lqiA1 VAL 14 HB 0.27 -0.17 -0.00 -0.04 2.12 2.18 1lqiA1 VAL 14 HG13 0.24 0.08 -0.12 -0.04 0.97 1.13 1lqiA1 VAL 14 HG23 0.19 0.03 -0.04 -0.04 0.95 1.09 1lqiA1 TYR 15 H 0.49 0.26 0.04 -0.55 8.29 8.54 1lqiA1 TYR 15 HA 0.11 0.06 0.51 -0.75 4.56 4.49 1lqiA1 TYR 15 HB2 0.07 -0.04 0.16 -0.04 3.06 3.21 1lqiA1 TYR 15 HB3 0.20 0.04 0.04 -0.04 2.98 3.22 1lqiA1 TYR 15 HD2 0.10 0.01 -0.17 -0.04 7.15 7.06 1lqiA1 TYR 15 HE2 0.04 0.14 -0.42 -0.04 6.85 6.58 1lqiA1 GLU 16 H 0.07 0.23 0.18 -0.55 8.60 8.53 1lqiA1 GLU 16 HA 0.21 0.33 0.38 -0.75 4.29 4.46 1lqiA1 GLU 16 HB2 0.03 -0.03 0.18 -0.04 2.09 2.23 1lqiA1 GLU 16 HB3 0.04 -0.08 -0.07 -0.04 1.99 1.85 1lqiA1 GLU 16 HG2 0.16 0.14 0.20 -0.04 2.34 2.80 1lqiA1 GLU 16 HG3 0.09 0.01 0.12 -0.04 2.34 2.52 1lqiA1 CYS 17 H 0.37 0.27 0.03 -0.55 8.50 8.63 1lqiA1 CYS 17 HA -0.15 0.06 0.69 -0.75 4.58 4.43 1lqiA1 CYS 17 HB2 0.12 -0.01 0.00 -0.04 2.97 3.04 1lqiA1 CYS 17 HB3 0.16 0.14 -0.19 -0.04 2.97 3.04 1lqiA1 PHE 18 H 0.19 0.11 0.15 -0.55 8.34 8.24 1lqiA1 PHE 18 HA 0.53 0.20 0.74 -0.75 4.62 5.34 1lqiA1 PHE 18 HB2 0.05 0.01 0.05 -0.04 3.15 3.22 1lqiA1 PHE 18 HB3 0.10 -0.02 0.02 -0.04 3.06 3.12 1lqiA1 PHE 18 HD2 0.05 -0.01 -0.02 -0.04 7.28 7.25 1lqiA1 PHE 18 HE2 -0.04 0.01 0.02 -0.04 7.38 7.33 1lqiA1 PHE 18 HZ -0.02 0.01 0.02 -0.04 7.32 7.29 1lqiA1 ARG 19 H 0.22 0.01 0.09 -0.55 8.46 8.22 1lqiA1 ARG 19 HA 0.05 0.29 0.82 -0.75 4.34 4.74 1lqiA1 ARG 19 HB2 0.18 -0.09 0.03 -0.04 1.90 1.99 1lqiA1 ARG 19 HB3 0.11 -0.06 0.15 -0.04 1.80 1.96 1lqiA1 ARG 19 HG2 0.17 0.06 -0.03 -0.04 1.67 1.83 1lqiA1 ARG 19 HG3 0.21 0.32 -0.70 -0.04 1.67 1.47 1lqiA1 ARG 19 HD2 0.43 0.02 -0.14 -0.04 3.22 3.49 1lqiA1 ARG 19 HD3 0.23 -0.08 -0.04 -0.04 3.22 3.29 1lqiA1 ASP 20 H 0.02 0.25 0.19 -0.55 8.40 8.32 1lqiA1 ASP 20 HA 0.03 -0.04 0.63 -0.75 4.63 4.49 1lqiA1 ASP 20 HB2 0.01 0.03 0.22 -0.04 2.71 2.92 1lqiA1 ASP 20 HB3 0.04 0.11 0.05 -0.04 2.70 2.86 1lqiA1 ALA 21 H 0.08 0.05 -0.05 -0.55 8.40 7.93 1lqiA1 ALA 21 HA 0.05 0.12 0.35 -0.75 4.34 4.11 1lqiA1 ALA 21 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 1lqiA1 TYR 22 H 0.23 0.01 -0.43 -0.55 8.29 7.54 1lqiA1 TYR 22 HA 0.05 0.09 0.29 -0.75 4.56 4.23 1lqiA1 TYR 22 HB2 0.10 -0.10 0.10 -0.04 3.06 3.12 1lqiA1 TYR 22 HB3 0.07 -0.03 0.10 -0.04 2.98 3.09 1lqiA1 TYR 22 HD2 0.09 -0.02 -0.09 -0.04 7.15 7.08 1lqiA1 TYR 22 HE2 0.13 0.02 -0.06 -0.04 6.85 6.91 1lqiA1 CYS 23 H 0.23 0.15 -0.20 -0.55 8.50 8.13 1lqiA1 CYS 23 HA 0.03 0.02 0.21 -0.75 4.58 4.09 1lqiA1 CYS 23 HB2 0.05 -0.02 -0.10 -0.04 2.97 2.86 1lqiA1 CYS 23 HB3 0.04 0.15 -0.83 -0.04 2.97 2.29 1lqiA1 ASN 24 H 0.04 0.43 -0.24 -0.55 8.53 8.21 1lqiA1 ASN 24 HA 0.01 -0.26 0.42 -0.75 4.76 4.18 1lqiA1 ASN 24 HB2 0.03 0.04 0.18 -0.04 2.88 3.09 1lqiA1 ASN 24 HB3 0.01 0.17 0.15 -0.04 2.79 3.08 1lqiA1 ASN 24 HD21 0.01 0.03 0.05 -0.04 7.03 7.07 1lqiA1 ASN 24 HD22 0.02 -0.01 0.07 -0.04 7.74 7.79 1lqiA1 GLU 25 H -0.06 0.48 -0.24 -0.55 8.60 8.23 1lqiA1 GLU 25 HA -0.07 0.01 0.41 -0.75 4.29 3.89 1lqiA1 GLU 25 HB2 -0.13 0.12 0.20 -0.04 2.09 2.24 1lqiA1 GLU 25 HB3 -0.21 -0.03 -0.01 -0.04 1.99 1.69 1lqiA1 GLU 25 HG2 -0.08 -0.04 0.00 -0.04 2.34 2.18 1lqiA1 GLU 25 HG3 -0.07 0.01 0.06 -0.04 2.34 2.30 1lqiA1 LEU 26 H -0.18 0.46 -0.06 -0.55 8.37 8.04 1lqiA1 LEU 26 HA -0.16 0.03 0.38 -0.75 4.35 3.85 1lqiA1 LEU 26 HB2 -0.21 -0.01 0.01 -0.04 1.64 1.40 1lqiA1 LEU 26 HB3 -0.15 -0.13 0.17 -0.04 1.64 1.49 1lqiA1 LEU 26 HG -0.38 0.02 -0.17 -0.04 1.64 1.07 1lqiA1 LEU 26 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.77 1lqiA1 LEU 26 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.37 1lqiA1 CYS 27 H -0.13 0.32 0.00 -0.55 8.50 8.14 1lqiA1 CYS 27 HA -0.16 0.02 0.27 -0.75 4.58 3.96 1lqiA1 CYS 27 HB2 -0.09 -0.06 -0.06 -0.04 2.97 2.71 1lqiA1 CYS 27 HB3 -0.04 -0.02 -0.18 -0.04 2.97 2.69 1lqiA1 THR 28 H -0.06 0.37 -0.32 -0.55 8.28 7.73 1lqiA1 THR 28 HA -0.04 0.13 0.19 -0.75 4.39 3.92 1lqiA1 THR 28 HB -0.03 -0.04 -0.00 -0.04 4.32 4.21 1lqiA1 THR 28 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.11 1lqiA1 LYS 29 H -0.08 0.40 -0.40 -0.55 8.42 7.78 1lqiA1 LYS 29 HA -0.05 -0.05 0.44 -0.75 4.32 3.91 1lqiA1 LYS 29 HB2 -0.10 0.28 0.47 -0.04 1.87 2.48 1lqiA1 LYS 29 HB3 -0.07 -0.12 0.02 -0.04 1.79 1.58 1lqiA1 LYS 29 HG2 -0.05 -0.06 0.09 -0.04 1.46 1.40 1lqiA1 LYS 29 HG3 -0.07 -0.08 0.00 -0.04 1.46 1.26 1lqiA1 LYS 29 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 1lqiA1 LYS 29 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 1lqiA1 LYS 29 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 1lqiA1 LYS 29 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1lqiA1 ASN 30 H -0.10 0.52 -0.14 -0.55 8.53 8.27 1lqiA1 ASN 30 HA -0.06 0.01 0.48 -0.75 4.76 4.44 1lqiA1 ASN 30 HB2 -0.13 0.10 0.12 -0.04 2.88 2.93 1lqiA1 ASN 30 HB3 -0.10 -0.03 0.06 -0.04 2.79 2.68 1lqiA1 ASN 30 HD21 -0.20 0.22 -0.24 -0.04 7.03 6.77 1lqiA1 ASN 30 HD22 -0.28 -0.10 -0.10 -0.04 7.74 7.22 1lqiA1 GLY 31 H -0.06 0.30 -0.54 -0.55 8.43 7.59 1lqiA1 GLY 31 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 1lqiA1 GLY 31 HA3 -0.04 0.08 0.87 -0.51 4.01 4.41 1lqiA1 ALA 32 H -0.06 0.24 0.07 -0.55 8.40 8.10 1lqiA1 ALA 32 HA -0.04 0.46 0.69 -0.75 4.34 4.70 1lqiA1 ALA 32 HB3 -0.07 -0.02 -0.24 -0.04 1.41 1.04 1lqiA1 SER 33 H 0.01 0.33 0.02 -0.55 8.46 8.27 1lqiA1 SER 33 HA 0.00 0.19 0.74 -0.75 4.49 4.67 1lqiA1 SER 33 HB2 0.02 0.06 0.00 -0.04 3.95 3.99 1lqiA1 SER 33 HB3 0.05 -0.10 -0.03 -0.04 3.93 3.82 1lqiA1 SER 34 H 0.07 0.25 0.08 -0.55 8.46 8.32 1lqiA1 SER 34 HA 0.03 0.12 0.49 -0.75 4.49 4.37 1lqiA1 SER 34 HB2 0.04 -0.09 -0.24 -0.04 3.95 3.63 1lqiA1 SER 34 HB3 0.07 -0.01 -0.03 -0.04 3.93 3.91 1lqiA1 GLY 35 H 0.07 0.22 0.14 -0.55 8.43 8.31 1lqiA1 GLY 35 HA2 0.25 0.17 1.01 -0.51 4.01 4.94 1lqiA1 GLY 35 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 1lqiA1 TYR 36 H -0.00 0.67 0.31 -0.55 8.29 8.71 1lqiA1 TYR 36 HA 0.00 0.10 0.79 -0.75 4.56 4.70 1lqiA1 TYR 36 HB2 -0.03 -0.03 0.12 -0.04 3.06 3.08 1lqiA1 TYR 36 HB3 0.06 0.03 -0.30 -0.04 2.98 2.73 1lqiA1 TYR 36 HD2 0.09 0.05 -0.09 -0.04 7.15 7.15 1lqiA1 TYR 36 HE2 -0.33 0.02 -0.09 -0.04 6.85 6.42 1lqiA1 CYS 37 H -0.01 0.06 0.15 -0.55 8.50 8.15 1lqiA1 CYS 37 HA -0.26 0.07 0.63 -0.75 4.58 4.27 1lqiA1 CYS 37 HB2 -0.16 0.05 -0.12 -0.04 2.97 2.70 1lqiA1 CYS 37 HB3 -0.55 -0.04 -0.04 -0.04 2.97 2.30 1lqiA1 GLN 38 H -0.27 0.47 0.29 -0.55 8.47 8.42 1lqiA1 GLN 38 HA -0.04 0.14 0.85 -0.75 4.36 4.56 1lqiA1 GLN 38 HB2 -0.55 -0.13 -0.08 -0.04 2.15 1.35 1lqiA1 GLN 38 HB3 0.24 -0.03 -0.03 -0.04 2.02 2.16 1lqiA1 GLN 38 HG2 0.31 0.04 -0.06 -0.04 2.40 2.64 1lqiA1 GLN 38 HG3 0.15 -0.03 -0.09 -0.04 2.39 2.38 1lqiA1 GLN 38 HE21 0.16 -0.01 0.12 -0.04 6.97 7.20 1lqiA1 GLN 38 HE22 0.21 0.14 0.03 -0.04 7.69 8.02 1lqiA1 TRP 39 H -0.00 0.15 0.05 -0.55 7.97 7.62 1lqiA1 TRP 39 HA 0.17 0.02 0.70 -0.75 4.62 4.77 1lqiA1 TRP 39 HB2 0.08 -0.01 0.11 -0.04 3.23 3.38 1lqiA1 TRP 39 HB3 0.07 0.03 0.02 -0.04 3.23 3.31 1lqiA1 TRP 39 HD1 0.12 -0.10 -0.07 -0.04 7.22 7.13 1lqiA1 TRP 39 HE1 0.06 0.18 0.05 -0.04 10.20 10.44 1lqiA1 TRP 39 HE3 0.01 -0.01 0.00 -0.04 7.59 7.54 1lqiA1 TRP 39 HZ2 -0.13 0.04 0.19 -0.04 7.44 7.49 1lqiA1 TRP 39 HZ3 -0.09 -0.02 0.01 -0.04 7.13 6.99 1lqiA1 TRP 39 HH2 -0.35 0.08 0.05 -0.04 7.19 6.93 1lqiA1 ALA 40 H 0.31 0.29 -0.19 -0.55 8.40 8.25 1lqiA1 ALA 40 HA 0.12 0.11 0.38 -0.75 4.34 4.20 1lqiA1 ALA 40 HB3 0.07 -0.02 -0.25 -0.04 1.41 1.16 1lqiA1 GLY 41 H -0.24 0.03 0.15 -0.55 8.43 7.82 1lqiA1 GLY 41 HA2 -0.08 0.23 0.94 -0.51 4.01 4.59 1lqiA1 GLY 41 HA3 -0.11 0.09 0.30 -0.51 4.01 3.77 1lqiA1 LYS 42 H -0.44 0.00 0.17 -0.55 8.42 7.59 1lqiA1 LYS 42 HA -0.23 0.12 0.38 -0.75 4.32 3.84 1lqiA1 LYS 42 HB2 -1.32 -0.12 0.15 -0.04 1.87 0.54 1lqiA1 LYS 42 HB3 -0.37 0.12 0.01 -0.04 1.79 1.51 1lqiA1 LYS 42 HG2 -0.14 0.08 0.06 -0.04 1.46 1.42 1lqiA1 LYS 42 HG3 -0.23 -0.08 0.12 -0.04 1.46 1.22 1lqiA1 LYS 42 HD2 -0.12 -0.02 0.05 -0.04 1.69 1.55 1lqiA1 LYS 42 HD3 -0.16 0.01 0.03 -0.04 1.68 1.51 1lqiA1 LYS 42 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 1lqiA1 LYS 42 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1lqiA1 TYR 43 H -1.71 -0.00 -0.25 -0.55 8.29 5.77 1lqiA1 TYR 43 HA -0.02 0.26 0.69 -0.75 4.56 4.74 1lqiA1 TYR 43 HB2 0.06 -0.04 -0.03 -0.04 3.06 3.00 1lqiA1 TYR 43 HB3 -0.07 0.08 -0.04 -0.04 2.98 2.90 1lqiA1 TYR 43 HD2 -0.19 0.18 -0.17 -0.04 7.15 6.93 1lqiA1 TYR 43 HE2 -0.19 0.06 -0.16 -0.04 6.85 6.52 1lqiA1 GLY 44 H -0.16 0.11 -0.90 -0.55 8.43 6.93 1lqiA1 GLY 44 HA2 0.01 0.17 0.17 -0.51 4.01 3.86 1lqiA1 GLY 44 HA3 0.05 0.05 0.25 -0.51 4.01 3.86 1lqiA1 ASN 45 H 0.09 0.13 0.12 -0.55 8.53 8.32 1lqiA1 ASN 45 HA 0.57 -0.09 0.61 -0.75 4.76 5.09 1lqiA1 ASN 45 HB2 0.02 -0.00 0.26 -0.04 2.88 3.11 1lqiA1 ASN 45 HB3 0.06 0.02 0.16 -0.04 2.79 2.98 1lqiA1 ASN 45 HD21 -0.16 0.04 0.02 -0.04 7.03 6.89 1lqiA1 ASN 45 HD22 -0.02 -0.07 0.07 -0.04 7.74 7.67 1lqiA1 ALA 46 H 0.55 0.40 0.19 -0.55 8.40 8.99 1lqiA1 ALA 46 HA 0.28 0.13 0.49 -0.75 4.34 4.49 1lqiA1 ALA 46 HB3 0.42 0.02 -0.06 -0.04 1.41 1.76 1lqiA1 CYS 47 H 0.15 0.16 0.07 -0.55 8.50 8.33 1lqiA1 CYS 47 HA -0.20 -0.12 1.03 -0.75 4.58 4.54 1lqiA1 CYS 47 HB2 0.12 0.47 -0.09 -0.04 2.97 3.43 1lqiA1 CYS 47 HB3 -0.04 -0.08 0.00 -0.04 2.97 2.81 1lqiA1 TRP 48 H -0.65 0.44 0.26 -0.55 7.97 7.48 1lqiA1 TRP 48 HA -0.94 0.13 0.76 -0.75 4.62 3.81 1lqiA1 TRP 48 HB2 -1.26 -0.01 -0.05 -0.04 3.23 1.87 1lqiA1 TRP 48 HB3 -1.41 0.01 0.13 -0.04 3.23 1.91 1lqiA1 TRP 48 HD1 -0.19 -0.11 -0.22 -0.04 7.22 6.66 1lqiA1 TRP 48 HE1 -3.12 -0.06 -0.19 -0.04 10.20 6.79 1lqiA1 TRP 48 HE3 -0.84 -0.02 -0.19 -0.04 7.59 6.50 1lqiA1 TRP 48 HZ2 -0.38 -0.04 -0.16 -0.04 7.44 6.81 1lqiA1 TRP 48 HZ3 0.10 -0.00 -0.04 -0.04 7.13 7.15 1lqiA1 TRP 48 HH2 -0.06 0.12 -0.08 -0.04 7.19 7.13 1lqiA1 CYS 49 H -0.83 0.38 0.38 -0.55 8.50 7.89 1lqiA1 CYS 49 HA -0.19 -0.02 0.92 -0.75 4.58 4.54 1lqiA1 CYS 49 HB2 -0.27 -0.08 0.05 -0.04 2.97 2.62 1lqiA1 CYS 49 HB3 -0.42 0.03 0.25 -0.04 2.97 2.79 1lqiA1 TYR 50 H 0.12 0.50 0.43 -0.55 8.29 8.79 1lqiA1 TYR 50 HA 0.01 0.02 0.69 -0.75 4.56 4.52 1lqiA1 TYR 50 HB2 0.16 0.35 0.28 -0.04 3.06 3.82 1lqiA1 TYR 50 HB3 0.10 -0.03 0.02 -0.04 2.98 3.03 1lqiA1 TYR 50 HD2 0.35 -0.05 0.02 -0.04 7.15 7.43 1lqiA1 TYR 50 HE2 0.11 0.00 -0.04 -0.04 6.85 6.88 1lqiA1 ALA 51 H 0.29 0.10 0.07 -0.55 8.40 8.31 1lqiA1 ALA 51 HA 0.06 0.01 0.22 -0.75 4.34 3.87 1lqiA1 ALA 51 HB3 0.06 -0.02 0.01 -0.04 1.41 1.41 1lqiA1 LEU 52 H -0.10 0.22 -0.30 -0.55 8.37 7.63 1lqiA1 LEU 52 HA -0.09 0.05 0.42 -0.75 4.35 3.97 1lqiA1 LEU 52 HB2 -0.24 -0.09 -0.06 -0.04 1.64 1.21 1lqiA1 LEU 52 HB3 -0.20 0.08 0.07 -0.04 1.64 1.55 1lqiA1 LEU 52 HG -0.12 0.20 -0.10 -0.04 1.64 1.58 1lqiA1 LEU 52 HD13 -0.18 -0.04 -0.02 -0.04 0.93 0.64 1lqiA1 LEU 52 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.52 1lqiA1 PRO 53 HA -0.03 0.22 0.42 -0.51 4.44 4.54 1lqiA1 PRO 53 HB2 -0.04 -0.20 0.05 -0.04 2.28 2.05 1lqiA1 PRO 53 HB3 -0.03 0.17 0.16 -0.04 2.02 2.27 1lqiA1 PRO 53 HG2 -0.06 -0.12 0.02 -0.04 2.03 1.82 1lqiA1 PRO 53 HG3 -0.05 0.47 0.04 -0.04 2.03 2.45 1lqiA1 PRO 53 HD2 -0.09 -0.04 -0.00 -0.04 3.68 3.51 1lqiA1 PRO 53 HD3 -0.06 0.36 -0.50 -0.04 3.65 3.42 1lqiA1 ASP 54 H -0.03 0.36 0.01 -0.55 8.40 8.20 1lqiA1 ASP 54 HA -0.04 0.10 0.26 -0.75 4.63 4.20 1lqiA1 ASP 54 HB2 -0.02 0.02 -0.09 -0.04 2.71 2.57 1lqiA1 ASP 54 HB3 -0.02 -0.03 -0.00 -0.04 2.70 2.61 1lqiA1 ASN 55 H -0.03 0.03 -0.71 -0.55 8.53 7.28 1lqiA1 ASN 55 HA -0.02 0.09 0.48 -0.75 4.76 4.55 1lqiA1 ASN 55 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 1lqiA1 ASN 55 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.70 1lqiA1 ASN 55 HD21 -0.03 -0.05 -0.26 -0.04 7.03 6.66 1lqiA1 ASN 55 HD22 -0.03 0.04 -0.17 -0.04 7.74 7.54 1lqiA1 VAL 56 H -0.05 0.41 -0.53 -0.55 8.24 7.52 1lqiA1 VAL 56 HA -0.04 0.15 0.81 -0.75 4.13 4.29 1lqiA1 VAL 56 HB -0.09 0.11 0.07 -0.04 2.12 2.17 1lqiA1 VAL 56 HG13 -0.11 0.01 -0.10 -0.04 0.97 0.73 1lqiA1 VAL 56 HG23 -0.06 -0.04 -0.12 -0.04 0.95 0.69 1lqiA1 PRO 57 HA -0.03 0.05 0.35 -0.51 4.44 4.30 1lqiA1 PRO 57 HB2 0.00 0.08 -0.04 -0.04 2.28 2.27 1lqiA1 PRO 57 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 1lqiA1 PRO 57 HG2 0.00 0.00 -0.01 -0.04 2.03 1.99 1lqiA1 PRO 57 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 1lqiA1 PRO 57 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1lqiA1 PRO 57 HD3 -0.02 0.32 0.08 -0.04 3.65 3.98 1lqiA1 ILE 58 H -0.02 0.07 0.03 -0.55 8.25 7.78 1lqiA1 ILE 58 HA -0.02 0.07 0.73 -0.75 4.18 4.21 1lqiA1 ILE 58 HB -0.05 0.00 -0.02 -0.04 1.89 1.78 1lqiA1 ILE 58 HG12 -0.04 -0.00 -0.11 -0.04 1.49 1.29 1lqiA1 ILE 58 HG13 -0.00 -0.04 -0.23 -0.04 1.21 0.90 1lqiA1 ILE 58 HG23 -0.18 -0.00 -0.49 -0.04 0.93 0.21 1lqiA1 ILE 58 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 1lqiA1 ARG 59 H 0.08 0.37 0.10 -0.55 8.46 8.46 1lqiA1 ARG 59 HA 0.08 0.08 0.47 -0.75 4.34 4.22 1lqiA1 ARG 59 HB2 0.15 0.10 -0.03 -0.04 1.90 2.08 1lqiA1 ARG 59 HB3 0.15 -0.15 0.15 -0.04 1.80 1.92 1lqiA1 ARG 59 HG2 0.16 -0.10 -0.13 -0.04 1.67 1.56 1lqiA1 ARG 59 HG3 0.11 -0.08 -0.33 -0.04 1.67 1.33 1lqiA1 ARG 59 HD2 0.06 0.19 -0.06 -0.04 3.22 3.38 1lqiA1 ARG 59 HD3 0.08 -0.01 0.15 -0.04 3.22 3.40 1lqiA1 VAL 60 H 0.05 0.14 0.23 -0.55 8.24 8.11 1lqiA1 VAL 60 HA 0.04 0.10 0.60 -0.75 4.13 4.13 1lqiA1 VAL 60 HB 0.03 0.01 0.06 -0.04 2.12 2.18 1lqiA1 VAL 60 HG13 0.02 0.01 -0.00 -0.04 0.97 0.97 1lqiA1 VAL 60 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 1lqiA1 PRO 61 HA 0.02 0.06 0.43 -0.51 4.44 4.45 1lqiA1 PRO 61 HB2 0.02 0.02 0.12 -0.04 2.28 2.39 1lqiA1 PRO 61 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 1lqiA1 PRO 61 HG2 0.02 0.03 0.17 -0.04 2.03 2.21 1lqiA1 PRO 61 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 1lqiA1 PRO 61 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 1lqiA1 PRO 61 HD3 0.04 0.14 0.19 -0.04 3.65 3.99 1lqiA1 GLY 62 H 0.02 0.26 0.12 -0.55 8.43 8.28 1lqiA1 GLY 62 HA2 0.01 -0.01 0.36 -0.51 4.01 3.87 1lqiA1 GLY 62 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 1lqiA1 LYS 63 H 0.02 0.22 0.12 -0.55 8.42 8.23 1lqiA1 LYS 63 HA 0.02 0.13 0.64 -0.75 4.32 4.36 1lqiA1 LYS 63 HB2 0.02 -0.01 -0.39 -0.04 1.87 1.44 1lqiA1 LYS 63 HB3 0.02 0.02 -0.07 -0.04 1.79 1.72 1lqiA1 LYS 63 HG2 0.02 0.08 0.13 -0.04 1.46 1.64 1lqiA1 LYS 63 HG3 0.02 0.01 0.22 -0.04 1.46 1.67 1lqiA1 LYS 63 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1lqiA1 LYS 63 HD3 0.01 0.06 0.00 -0.04 1.68 1.71 1lqiA1 LYS 63 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1lqiA1 LYS 63 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1lqiA1 CYS 64 H 0.03 0.15 0.18 -0.55 8.50 8.31 1lqiA1 CYS 64 HA 0.08 0.21 0.71 -0.75 4.58 4.83 1lqiA1 CYS 64 HB2 0.08 0.20 -0.40 -0.04 2.97 2.81 1lqiA1 CYS 64 HB3 0.05 -0.10 -0.01 -0.04 2.97 2.86 1lqiA1 ARG 65 H 0.20 0.11 0.16 -0.55 8.46 8.37 1lqiA1 ARG 65 HA 0.10 0.18 0.46 -0.75 4.34 4.33 1lqiA1 ARG 65 HB2 0.10 0.07 0.04 -0.04 1.90 2.07 1lqiA1 ARG 65 HB3 0.38 -0.09 0.13 -0.04 1.80 2.17 1lqiA1 ARG 65 HG2 0.26 -0.01 0.04 -0.04 1.67 1.93 1lqiA1 ARG 65 HG3 0.11 0.02 0.02 -0.04 1.67 1.78 1lqiA1 ARG 65 HD2 -0.14 0.02 -0.08 -0.04 3.22 2.98 1lqiA1 ARG 65 HD3 0.25 -0.03 -0.02 -0.04 3.22 3.38