============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 10 0.900 -2.530 -3.547 7.846 -99.200 -91.000 TYR 17 0.840 16.726 -0.982 -4.497 -99.200 -91.000 PHE 23 1.000 -1.232 8.617 -1.741 -99.200 -91.000 TYR 24 0.840 -0.393 2.621 5.615 -99.200 -91.000 TYR 25 0.840 -7.929 -0.700 3.430 -99.200 -91.000 PHE 35 1.000 3.760 2.083 0.581 -99.200 -91.000 TRP 37 1.040 7.975 -0.648 -3.014 -99.200 -91.000 TRP6 37 1.020 9.964 -0.569 -4.363 -99.200 -91.000 PHE 47 1.000 -3.879 -0.326 -4.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA12 GLN 1 HA 0.01 -0.07 0.21 -0.75 4.36 3.75 1denA12 GLN 1 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 1denA12 GLN 1 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1denA12 GLN 1 HG2 0.00 0.02 -0.22 -0.04 2.40 2.17 1denA12 GLN 1 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.28 1denA12 GLN 1 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1denA12 GLN 1 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 1denA12 PRO 2 HA 0.00 0.05 0.40 -0.51 4.44 4.38 1denA12 PRO 2 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1denA12 PRO 2 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 1denA12 PRO 2 HG2 0.02 0.01 -0.06 -0.04 2.03 1.95 1denA12 PRO 2 HG3 0.01 -0.01 0.03 -0.04 2.03 2.02 1denA12 PRO 2 HD2 0.01 0.17 0.14 -0.04 3.68 3.97 1denA12 PRO 2 HD3 0.01 0.04 0.12 -0.04 3.65 3.78 1denA12 LEU 3 H 0.00 0.06 0.13 -0.55 8.37 8.01 1denA12 LEU 3 HA 0.01 0.30 0.47 -0.75 4.35 4.37 1denA12 LEU 3 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 1denA12 LEU 3 HB3 0.01 -0.07 0.13 -0.04 1.64 1.68 1denA12 LEU 3 HG -0.01 0.07 -0.11 -0.04 1.64 1.55 1denA12 LEU 3 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 1denA12 LEU 3 HD23 0.05 -0.04 -0.03 -0.04 0.89 0.82 1denA12 ARG 4 H 0.04 0.14 0.15 -0.55 8.46 8.23 1denA12 ARG 4 HA 0.04 0.14 0.38 -0.75 4.34 4.15 1denA12 ARG 4 HB2 0.11 -0.02 0.03 -0.04 1.90 1.98 1denA12 ARG 4 HB3 0.09 -0.32 0.11 -0.04 1.80 1.64 1denA12 ARG 4 HG2 0.06 0.34 0.03 -0.04 1.67 2.06 1denA12 ARG 4 HG3 0.12 -0.03 0.01 -0.04 1.67 1.72 1denA12 ARG 4 HD2 0.05 0.07 0.00 -0.04 3.22 3.31 1denA12 ARG 4 HD3 0.06 -0.15 0.05 -0.04 3.22 3.14 1denA12 LYS 5 H 0.05 0.09 0.18 -0.55 8.42 8.18 1denA12 LYS 5 HA 0.03 0.26 0.77 -0.75 4.32 4.62 1denA12 LYS 5 HB2 0.02 0.10 0.07 -0.04 1.87 2.02 1denA12 LYS 5 HB3 0.03 -0.03 0.11 -0.04 1.79 1.85 1denA12 LYS 5 HG2 0.02 -0.04 -0.18 -0.04 1.46 1.22 1denA12 LYS 5 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 1denA12 LYS 5 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1denA12 LYS 5 HD3 0.01 0.01 -0.04 -0.04 1.68 1.63 1denA12 LYS 5 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1denA12 LYS 5 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1denA12 LEU 6 H 0.06 0.08 0.10 -0.55 8.37 8.06 1denA12 LEU 6 HA 0.05 0.13 0.40 -0.75 4.35 4.18 1denA12 LEU 6 HB2 0.06 -0.17 0.17 -0.04 1.64 1.67 1denA12 LEU 6 HB3 0.05 0.09 0.12 -0.04 1.64 1.87 1denA12 LEU 6 HG 0.11 -0.04 0.01 -0.04 1.64 1.68 1denA12 LEU 6 HD13 0.19 -0.02 -0.25 -0.04 0.93 0.81 1denA12 LEU 6 HD23 0.03 0.04 0.02 -0.04 0.89 0.93 1denA12 CYS 7 H 0.10 0.07 -0.99 -0.55 8.50 7.13 1denA12 CYS 7 HA 0.25 0.04 0.52 -0.75 4.58 4.65 1denA12 CYS 7 HB2 0.11 0.18 -0.11 -0.04 2.97 3.11 1denA12 CYS 7 HB3 0.20 0.11 -0.07 -0.04 2.97 3.16 1denA12 ILE 8 H 0.02 0.20 -0.18 -0.55 8.25 7.74 1denA12 ILE 8 HA -0.34 0.12 0.53 -0.75 4.18 3.74 1denA12 ILE 8 HB -0.12 0.02 0.18 -0.04 1.89 1.93 1denA12 ILE 8 HG12 0.00 0.02 0.17 -0.04 1.49 1.63 1denA12 ILE 8 HG13 -0.03 0.05 0.01 -0.04 1.21 1.20 1denA12 ILE 8 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.85 1denA12 ILE 8 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.87 1denA12 LEU 9 H -0.07 0.02 -0.91 -0.55 8.37 6.87 1denA12 LEU 9 HA -0.02 0.17 0.65 -0.75 4.35 4.40 1denA12 LEU 9 HB2 0.02 0.03 -0.01 -0.04 1.64 1.63 1denA12 LEU 9 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1denA12 LEU 9 HG 0.03 -0.15 -0.03 -0.04 1.64 1.45 1denA12 LEU 9 HD13 0.04 0.01 -0.19 -0.04 0.93 0.75 1denA12 LEU 9 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1denA12 HIS 10 H -0.04 -0.01 -0.06 -0.55 8.41 7.76 1denA12 HIS 10 HA 0.05 -0.02 0.37 -0.75 4.63 4.27 1denA12 HIS 10 HB2 -0.02 0.17 0.38 -0.04 3.26 3.75 1denA12 HIS 10 HB3 -0.03 -0.00 0.03 -0.04 3.20 3.15 1denA12 HIS 10 HD2 0.19 0.01 0.07 -0.04 6.97 7.20 1denA12 HIS 10 HE1 -0.06 0.05 -0.04 -0.04 7.75 7.66 1denA12 ARG 11 H 0.04 0.07 0.09 -0.55 8.46 8.11 1denA12 ARG 11 HA -0.00 0.14 0.15 -0.75 4.34 3.86 1denA12 ARG 11 HB2 -0.20 0.01 -0.05 -0.04 1.90 1.62 1denA12 ARG 11 HB3 -0.44 0.06 0.08 -0.04 1.80 1.46 1denA12 ARG 11 HG2 -0.06 -0.00 -0.22 -0.04 1.67 1.35 1denA12 ARG 11 HG3 -0.41 -0.00 -0.10 -0.04 1.67 1.12 1denA12 ARG 11 HD2 -0.39 -0.03 0.03 -0.04 3.22 2.79 1denA12 ARG 11 HD3 -0.18 0.01 -0.04 -0.04 3.22 2.96 1denA12 ASN 12 H 0.10 0.22 -0.13 -0.55 8.53 8.17 1denA12 ASN 12 HA -0.00 0.16 0.57 -0.75 4.76 4.74 1denA12 ASN 12 HB2 -0.00 -0.17 0.14 -0.04 2.88 2.82 1denA12 ASN 12 HB3 -0.02 0.01 0.10 -0.04 2.79 2.83 1denA12 ASN 12 HD21 0.01 0.10 -0.11 -0.04 7.03 7.00 1denA12 ASN 12 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 1denA12 PRO 13 HA -0.15 -0.00 0.40 -0.51 4.44 4.17 1denA12 PRO 13 HB2 -0.08 -0.01 0.10 -0.04 2.28 2.25 1denA12 PRO 13 HB3 -0.10 0.01 0.11 -0.04 2.02 2.00 1denA12 PRO 13 HG2 0.09 0.07 0.01 -0.04 2.03 2.17 1denA12 PRO 13 HG3 0.29 0.01 -0.09 -0.04 2.03 2.20 1denA12 PRO 13 HD2 0.03 0.16 0.01 -0.04 3.68 3.84 1denA12 PRO 13 HD3 0.20 0.05 -0.22 -0.04 3.65 3.64 1denA12 GLY 14 H -0.12 0.06 -0.17 -0.55 8.43 7.66 1denA12 GLY 14 HA2 -0.12 -0.01 0.24 -0.51 4.01 3.61 1denA12 GLY 14 HA3 -0.23 0.43 0.61 -0.51 4.01 4.31 1denA12 ARG 15 H -0.11 0.22 0.07 -0.55 8.46 8.09 1denA12 ARG 15 HA -0.08 0.06 0.68 -0.75 4.34 4.25 1denA12 ARG 15 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.86 1denA12 ARG 15 HB3 -0.05 0.03 0.21 -0.04 1.80 1.95 1denA12 ARG 15 HG2 -0.03 0.05 -0.08 -0.04 1.67 1.57 1denA12 ARG 15 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.59 1denA12 ARG 15 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 1denA12 ARG 15 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 1denA12 CYS 16 H -0.14 0.12 -0.16 -0.55 8.50 7.77 1denA12 CYS 16 HA -0.02 0.20 0.71 -0.75 4.58 4.72 1denA12 CYS 16 HB2 -0.25 0.32 -0.33 -0.04 2.97 2.68 1denA12 CYS 16 HB3 -0.50 -0.30 -0.04 -0.04 2.97 2.08 1denA12 TYR 17 H -0.30 0.02 -0.03 -0.55 8.29 7.43 1denA12 TYR 17 HA -0.03 0.08 0.44 -0.75 4.56 4.30 1denA12 TYR 17 HB2 0.01 0.08 0.05 -0.04 3.06 3.16 1denA12 TYR 17 HB3 -0.01 0.21 0.15 -0.04 2.98 3.29 1denA12 TYR 17 HD2 0.03 0.09 -0.19 -0.04 7.15 7.04 1denA12 TYR 17 HE2 0.08 0.05 -0.04 -0.04 6.85 6.89 1denA12 GLN 18 H 0.02 0.14 0.10 -0.55 8.47 8.18 1denA12 GLN 18 HA -0.01 0.10 0.46 -0.75 4.36 4.17 1denA12 GLN 18 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.20 1denA12 GLN 18 HB3 0.03 0.01 0.14 -0.04 2.02 2.17 1denA12 GLN 18 HG2 0.02 0.03 -0.19 -0.04 2.40 2.22 1denA12 GLN 18 HG3 -0.01 0.05 -0.10 -0.04 2.39 2.29 1denA12 GLN 18 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1denA12 GLN 18 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.63 1denA12 LYS 19 H 0.28 0.30 0.33 -0.55 8.42 8.78 1denA12 LYS 19 HA 0.10 0.10 0.66 -0.75 4.32 4.43 1denA12 LYS 19 HB2 0.33 0.11 -0.46 -0.04 1.87 1.81 1denA12 LYS 19 HB3 0.44 -0.02 -0.07 -0.04 1.79 2.10 1denA12 LYS 19 HG2 0.27 -0.02 -0.03 -0.04 1.46 1.64 1denA12 LYS 19 HG3 0.11 -0.02 0.01 -0.04 1.46 1.52 1denA12 LYS 19 HD2 0.07 -0.02 0.17 -0.04 1.69 1.87 1denA12 LYS 19 HD3 0.13 0.07 0.07 -0.04 1.68 1.91 1denA12 LYS 19 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 1denA12 LYS 19 HE3 0.05 -0.02 0.04 -0.04 2.99 3.02 1denA12 ILE 20 H 0.26 0.16 0.02 -0.55 8.25 8.14 1denA12 ILE 20 HA -0.20 0.26 0.82 -0.75 4.18 4.30 1denA12 ILE 20 HB -1.19 -0.08 0.05 -0.04 1.89 0.64 1denA12 ILE 20 HG12 -0.50 -0.10 -0.41 -0.04 1.49 0.44 1denA12 ILE 20 HG13 -1.88 0.02 -0.12 -0.04 1.21 -0.81 1denA12 ILE 20 HG23 -0.58 0.00 -0.04 -0.04 0.93 0.28 1denA12 ILE 20 HD13 -0.29 0.04 -0.08 -0.04 0.88 0.51 1denA12 PRO 21 HA -0.29 -0.08 0.67 -0.51 4.44 4.23 1denA12 PRO 21 HB2 -0.14 0.07 0.00 -0.04 2.28 2.17 1denA12 PRO 21 HB3 -0.13 -0.04 0.10 -0.04 2.02 1.91 1denA12 PRO 21 HG2 -0.09 0.05 0.08 -0.04 2.03 2.03 1denA12 PRO 21 HG3 -0.06 0.03 0.01 -0.04 2.03 1.97 1denA12 PRO 21 HD2 -0.08 0.27 -0.04 -0.04 3.68 3.79 1denA12 PRO 21 HD3 -0.04 0.01 -0.23 -0.04 3.65 3.34 1denA12 ALA 22 H -0.35 0.44 0.40 -0.55 8.40 8.35 1denA12 ALA 22 HA -0.30 0.11 0.59 -0.75 4.34 3.98 1denA12 ALA 22 HB3 0.05 0.05 -0.03 -0.04 1.41 1.43 1denA12 PHE 23 H 0.38 0.48 0.33 -0.55 8.34 8.98 1denA12 PHE 23 HA 0.39 0.13 0.91 -0.75 4.62 5.29 1denA12 PHE 23 HB2 0.19 -0.04 -0.15 -0.04 3.15 3.11 1denA12 PHE 23 HB3 0.11 -0.01 -0.23 -0.04 3.06 2.88 1denA12 PHE 23 HD2 0.11 -0.01 -0.60 -0.04 7.28 6.74 1denA12 PHE 23 HE2 0.05 0.04 0.04 -0.04 7.38 7.46 1denA12 PHE 23 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 1denA12 TYR 24 H 0.34 0.82 0.25 -0.55 8.29 9.15 1denA12 TYR 24 HA -0.02 0.34 0.86 -0.75 4.56 4.99 1denA12 TYR 24 HB2 -0.36 -0.01 0.09 -0.04 3.06 2.73 1denA12 TYR 24 HB3 -0.58 -0.04 -0.20 -0.04 2.98 2.12 1denA12 TYR 24 HD2 0.15 0.08 -0.29 -0.04 7.15 7.05 1denA12 TYR 24 HE2 0.15 0.03 -0.11 -0.04 6.85 6.88 1denA12 TYR 25 H 0.23 0.24 0.19 -0.55 8.29 8.39 1denA12 TYR 25 HA -0.20 0.06 0.35 -0.75 4.56 4.01 1denA12 TYR 25 HB2 -0.11 -0.05 0.05 -0.04 3.06 2.91 1denA12 TYR 25 HB3 -0.05 0.08 0.24 -0.04 2.98 3.21 1denA12 TYR 25 HD2 -0.11 -0.01 -0.37 -0.04 7.15 6.62 1denA12 TYR 25 HE2 -0.08 0.10 -0.22 -0.04 6.85 6.61 1denA12 ASN 26 H -0.13 0.53 0.42 -0.55 8.53 8.80 1denA12 ASN 26 HA 0.15 0.16 0.73 -0.75 4.76 5.05 1denA12 ASN 26 HB2 -0.00 -0.15 0.35 -0.04 2.88 3.03 1denA12 ASN 26 HB3 0.05 0.02 0.13 -0.04 2.79 2.96 1denA12 ASN 26 HD21 0.11 0.02 0.04 -0.04 7.03 7.16 1denA12 ASN 26 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 1denA12 GLN 27 H 0.11 0.35 0.08 -0.55 8.47 8.46 1denA12 GLN 27 HA -0.21 0.14 0.37 -0.75 4.36 3.91 1denA12 GLN 27 HB2 -0.10 0.01 0.10 -0.04 2.15 2.13 1denA12 GLN 27 HB3 -0.37 0.05 0.11 -0.04 2.02 1.77 1denA12 GLN 27 HG2 -1.78 -0.00 -0.09 -0.04 2.40 0.49 1denA12 GLN 27 HG3 -0.78 0.14 0.00 -0.04 2.39 1.71 1denA12 GLN 27 HE21 -0.36 -0.02 0.00 -0.04 6.97 6.55 1denA12 GLN 27 HE22 -0.37 0.30 -0.16 -0.04 7.69 7.42 1denA12 LYS 28 H 0.07 0.05 -0.79 -0.55 8.42 7.20 1denA12 LYS 28 HA 0.04 0.18 0.68 -0.75 4.32 4.46 1denA12 LYS 28 HB2 0.06 -0.09 -0.03 -0.04 1.87 1.77 1denA12 LYS 28 HB3 0.04 0.03 0.01 -0.04 1.79 1.83 1denA12 LYS 28 HG2 0.04 0.01 -0.05 -0.04 1.46 1.41 1denA12 LYS 28 HG3 0.05 0.15 -0.15 -0.04 1.46 1.47 1denA12 LYS 28 HD2 0.16 -0.20 -0.36 -0.04 1.69 1.25 1denA12 LYS 28 HD3 0.11 -0.02 -0.09 -0.04 1.68 1.64 1denA12 LYS 28 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1denA12 LYS 28 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.90 1denA12 LYS 29 H 0.06 -0.10 0.03 -0.55 8.42 7.86 1denA12 LYS 29 HA 0.03 0.14 0.54 -0.75 4.32 4.28 1denA12 LYS 29 HB2 0.03 0.03 0.06 -0.04 1.87 1.94 1denA12 LYS 29 HB3 0.03 0.01 0.28 -0.04 1.79 2.08 1denA12 LYS 29 HG2 -0.01 -0.11 0.03 -0.04 1.46 1.32 1denA12 LYS 29 HG3 0.00 0.10 0.02 -0.04 1.46 1.54 1denA12 LYS 29 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1denA12 LYS 29 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 1denA12 LYS 29 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 1denA12 LYS 29 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.93 1denA12 LYS 30 H 0.03 -0.01 0.21 -0.55 8.42 8.09 1denA12 LYS 30 HA 0.08 0.11 0.37 -0.75 4.32 4.12 1denA12 LYS 30 HB2 -0.05 -0.02 0.16 -0.04 1.87 1.92 1denA12 LYS 30 HB3 0.02 0.24 0.15 -0.04 1.79 2.16 1denA12 LYS 30 HG2 0.01 -0.08 -0.67 -0.04 1.46 0.67 1denA12 LYS 30 HG3 -0.03 -0.04 -0.13 -0.04 1.46 1.22 1denA12 LYS 30 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 1denA12 LYS 30 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1denA12 LYS 30 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 1denA12 LYS 30 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1denA12 GLN 31 H -0.03 0.27 0.26 -0.55 8.47 8.42 1denA12 GLN 31 HA -0.17 0.15 0.65 -0.75 4.36 4.23 1denA12 GLN 31 HB2 -0.07 0.12 -0.14 -0.04 2.15 2.02 1denA12 GLN 31 HB3 -0.06 -0.06 0.02 -0.04 2.02 1.87 1denA12 GLN 31 HG2 -0.11 0.04 -0.30 -0.04 2.40 1.99 1denA12 GLN 31 HG3 -0.13 0.01 0.06 -0.04 2.39 2.29 1denA12 GLN 31 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.90 1denA12 GLN 31 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1denA12 CYS 32 H -0.21 0.20 0.08 -0.55 8.50 8.02 1denA12 CYS 32 HA -0.15 0.19 0.57 -0.75 4.58 4.44 1denA12 CYS 32 HB2 -0.24 -0.02 0.02 -0.04 2.97 2.69 1denA12 CYS 32 HB3 -0.29 -0.06 0.11 -0.04 2.97 2.70 1denA12 GLU 33 H -0.29 0.55 0.35 -0.55 8.60 8.66 1denA12 GLU 33 HA 0.12 0.09 0.65 -0.75 4.29 4.39 1denA12 GLU 33 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.10 1denA12 GLU 33 HB3 -0.30 0.06 0.12 -0.04 1.99 1.82 1denA12 GLU 33 HG2 0.19 -0.01 0.03 -0.04 2.34 2.51 1denA12 GLU 33 HG3 0.33 0.27 -0.09 -0.04 2.34 2.80 1denA12 GLY 34 H 0.27 0.08 0.20 -0.55 8.43 8.44 1denA12 GLY 34 HA2 0.31 0.15 0.63 -0.51 4.01 4.60 1denA12 GLY 34 HA3 0.13 0.04 0.38 -0.51 4.01 4.05 1denA12 PHE 35 H 0.31 0.71 0.27 -0.55 8.34 9.08 1denA12 PHE 35 HA 0.10 0.12 0.67 -0.75 4.62 4.76 1denA12 PHE 35 HB2 0.02 0.02 -0.07 -0.04 3.15 3.08 1denA12 PHE 35 HB3 0.37 0.01 -0.34 -0.04 3.06 3.07 1denA12 PHE 35 HD2 0.11 -0.02 -0.42 -0.04 7.28 6.91 1denA12 PHE 35 HE2 0.16 -0.05 -0.10 -0.04 7.38 7.36 1denA12 PHE 35 HZ 0.23 0.01 -0.11 -0.04 7.32 7.40 1denA12 THR 36 H -0.02 0.20 0.07 -0.55 8.28 7.98 1denA12 THR 36 HA -0.28 0.06 0.85 -0.75 4.39 4.26 1denA12 THR 36 HB -0.05 -0.00 0.10 -0.04 4.32 4.32 1denA12 THR 36 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.07 1denA12 TRP 37 H -0.31 0.20 -0.15 -0.55 7.97 7.16 1denA12 TRP 37 HA -0.24 0.05 0.46 -0.75 4.62 4.14 1denA12 TRP 37 HB2 -0.50 0.04 0.02 -0.04 3.23 2.74 1denA12 TRP 37 HB3 -0.28 -0.00 0.04 -0.04 3.23 2.95 1denA12 TRP 37 HD1 0.19 -0.04 -0.05 -0.04 7.22 7.27 1denA12 TRP 37 HE1 0.01 0.02 -0.04 -0.04 10.20 10.14 1denA12 TRP 37 HE3 -0.14 -0.40 -0.54 -0.04 7.59 6.47 1denA12 TRP 37 HZ2 -0.04 -0.01 -0.06 -0.04 7.44 7.28 1denA12 TRP 37 HZ3 -0.13 -0.01 -0.21 -0.04 7.13 6.74 1denA12 TRP 37 HH2 -0.07 0.03 -0.05 -0.04 7.19 7.05 1denA12 SER 38 H -0.79 0.32 0.16 -0.55 8.46 7.60 1denA12 SER 38 HA -0.22 0.04 0.65 -0.75 4.49 4.21 1denA12 SER 38 HB2 -0.20 0.01 -0.23 -0.04 3.95 3.49 1denA12 SER 38 HB3 -0.41 0.16 -0.50 -0.04 3.93 3.14 1denA12 GLY 39 H -0.77 0.43 -0.03 -0.55 8.43 7.52 1denA12 GLY 39 HA2 -1.01 0.05 0.31 -0.51 4.01 2.85 1denA12 GLY 39 HA3 -1.97 -0.03 0.26 -0.51 4.01 1.76 1denA12 CYS 40 H -0.67 0.03 -0.34 -0.55 8.50 6.97 1denA12 CYS 40 HA -0.34 0.12 0.69 -0.75 4.58 4.29 1denA12 CYS 40 HB2 -0.12 0.05 0.03 -0.04 2.97 2.89 1denA12 CYS 40 HB3 -0.15 0.08 -0.14 -0.04 2.97 2.71 1denA12 GLY 41 H -0.22 0.20 0.09 -0.55 8.43 7.95 1denA12 GLY 41 HA2 -0.15 -0.03 0.56 -0.51 4.01 3.88 1denA12 GLY 41 HA3 -0.20 0.20 0.13 -0.51 4.01 3.63 1denA12 GLY 42 H -0.06 0.23 0.06 -0.55 8.43 8.10 1denA12 GLY 42 HA2 -0.02 0.09 0.48 -0.51 4.01 4.05 1denA12 GLY 42 HA3 -0.01 -0.09 0.38 -0.51 4.01 3.78 1denA12 ASN 43 H 0.02 0.06 0.03 -0.55 8.53 8.10 1denA12 ASN 43 HA 0.04 0.15 0.49 -0.75 4.76 4.68 1denA12 ASN 43 HB2 0.04 0.07 0.09 -0.04 2.88 3.03 1denA12 ASN 43 HB3 0.04 -0.08 0.13 -0.04 2.79 2.84 1denA12 ASN 43 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.97 1denA12 ASN 43 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1denA12 SER 44 H 0.06 0.06 0.01 -0.55 8.46 8.04 1denA12 SER 44 HA 0.16 0.24 0.70 -0.75 4.49 4.83 1denA12 SER 44 HB2 0.04 -0.11 0.14 -0.04 3.95 3.98 1denA12 SER 44 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 1denA12 ASN 45 H 0.07 0.17 0.16 -0.55 8.53 8.39 1denA12 ASN 45 HA 0.23 0.09 0.34 -0.75 4.76 4.67 1denA12 ASN 45 HB2 0.07 0.07 0.06 -0.04 2.88 3.03 1denA12 ASN 45 HB3 0.03 0.06 -0.32 -0.04 2.79 2.51 1denA12 ASN 45 HD21 0.04 0.25 0.20 -0.04 7.03 7.48 1denA12 ASN 45 HD22 0.11 0.12 0.24 -0.04 7.74 8.17 1denA12 ARG 46 H -0.04 -0.03 -0.47 -0.55 8.46 7.37 1denA12 ARG 46 HA 0.13 0.24 0.62 -0.75 4.34 4.58 1denA12 ARG 46 HB2 0.27 0.08 -0.09 -0.04 1.90 2.12 1denA12 ARG 46 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.68 1denA12 ARG 46 HG2 -0.03 -0.05 -0.26 -0.04 1.67 1.29 1denA12 ARG 46 HG3 0.35 0.03 -0.04 -0.04 1.67 1.97 1denA12 ARG 46 HD2 -0.52 0.05 -0.06 -0.04 3.22 2.64 1denA12 ARG 46 HD3 -0.10 0.02 -0.05 -0.04 3.22 3.05 1denA12 PHE 47 H 0.34 0.66 0.29 -0.55 8.34 9.08 1denA12 PHE 47 HA 0.10 0.09 0.71 -0.75 4.62 4.76 1denA12 PHE 47 HB2 0.13 0.04 -0.16 -0.04 3.15 3.12 1denA12 PHE 47 HB3 0.10 -0.02 -0.13 -0.04 3.06 2.96 1denA12 PHE 47 HD2 0.04 -0.02 -0.35 -0.04 7.28 6.90 1denA12 PHE 47 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 1denA12 PHE 47 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 1denA12 LYS 48 H 0.18 0.14 0.12 -0.55 8.42 8.29 1denA12 LYS 48 HA 0.15 0.14 0.50 -0.75 4.32 4.36 1denA12 LYS 48 HB2 0.09 -0.05 0.14 -0.04 1.87 2.02 1denA12 LYS 48 HB3 0.09 0.04 -0.02 -0.04 1.79 1.85 1denA12 LYS 48 HG2 -0.01 0.03 0.01 -0.04 1.46 1.46 1denA12 LYS 48 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 1denA12 LYS 48 HD2 -0.09 0.07 -0.07 -0.04 1.69 1.57 1denA12 LYS 48 HD3 -0.01 -0.08 -0.22 -0.04 1.68 1.33 1denA12 LYS 48 HE2 -0.01 -0.10 0.06 -0.04 2.99 2.90 1denA12 LYS 48 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.94 1denA12 THR 49 H 0.22 0.07 0.06 -0.55 8.28 8.07 1denA12 THR 49 HA 0.24 0.30 0.77 -0.75 4.39 4.95 1denA12 THR 49 HB 0.03 0.05 0.16 -0.04 4.32 4.52 1denA12 THR 49 HG23 0.10 0.07 -0.10 -0.04 1.22 1.24 1denA12 ILE 50 H -0.36 0.28 0.13 -0.55 8.25 7.76 1denA12 ILE 50 HA -0.38 0.10 0.43 -0.75 4.18 3.58 1denA12 ILE 50 HB -0.31 0.03 0.12 -0.04 1.89 1.69 1denA12 ILE 50 HG12 -1.35 0.17 0.07 -0.04 1.49 0.34 1denA12 ILE 50 HG13 -1.30 -0.05 0.09 -0.04 1.21 -0.09 1denA12 ILE 50 HG23 -0.26 -0.03 0.08 -0.04 0.93 0.68 1denA12 ILE 50 HD13 -0.34 0.01 0.06 -0.04 0.88 0.56 1denA12 GLU 51 H -0.11 -0.02 -0.39 -0.55 8.60 7.54 1denA12 GLU 51 HA -0.12 0.19 0.46 -0.75 4.29 4.07 1denA12 GLU 51 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.02 1denA12 GLU 51 HB3 -0.06 0.13 0.00 -0.04 1.99 2.03 1denA12 GLU 51 HG2 -0.08 0.05 -0.01 -0.04 2.34 2.25 1denA12 GLU 51 HG3 -0.07 -0.09 0.06 -0.04 2.34 2.20 1denA12 GLU 52 H -0.03 -0.02 -0.11 -0.55 8.60 7.89 1denA12 GLU 52 HA 0.00 0.14 0.36 -0.75 4.29 4.04 1denA12 GLU 52 HB2 0.09 -0.06 0.11 -0.04 2.09 2.19 1denA12 GLU 52 HB3 0.20 0.05 -0.02 -0.04 1.99 2.18 1denA12 GLU 52 HG2 0.06 0.10 0.05 -0.04 2.34 2.51 1denA12 GLU 52 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 1denA12 CYS 53 H -0.10 0.23 -0.54 -0.55 8.50 7.54 1denA12 CYS 53 HA -1.21 0.07 0.40 -0.75 4.58 3.09 1denA12 CYS 53 HB2 -0.09 0.13 0.01 -0.04 2.97 2.98 1denA12 CYS 53 HB3 -0.30 0.11 0.07 -0.04 2.97 2.81 1denA12 ARG 54 H -0.27 0.51 -0.08 -0.55 8.46 8.07 1denA12 ARG 54 HA -0.36 -0.02 0.33 -0.75 4.34 3.53 1denA12 ARG 54 HB2 -0.18 0.10 0.10 -0.04 1.90 1.87 1denA12 ARG 54 HB3 -0.21 0.01 0.07 -0.04 1.80 1.62 1denA12 ARG 54 HG2 -0.24 0.16 0.12 -0.04 1.67 1.67 1denA12 ARG 54 HG3 -0.19 0.05 0.03 -0.04 1.67 1.51 1denA12 ARG 54 HD2 -0.28 -0.11 -0.17 -0.04 3.22 2.62 1denA12 ARG 54 HD3 -0.33 0.10 -0.18 -0.04 3.22 2.76 1denA12 ARG 55 H -0.16 0.46 -0.32 -0.55 8.46 7.89 1denA12 ARG 55 HA -0.08 0.08 0.41 -0.75 4.34 4.00 1denA12 ARG 55 HB2 -0.06 0.02 0.10 -0.04 1.90 1.92 1denA12 ARG 55 HB3 -0.04 0.02 -0.07 -0.04 1.80 1.67 1denA12 ARG 55 HG2 -0.07 0.10 -0.06 -0.04 1.67 1.60 1denA12 ARG 55 HG3 -0.04 -0.17 -0.22 -0.04 1.67 1.20 1denA12 ARG 55 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.09 1denA12 ARG 55 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.13 1denA12 THR 56 H -0.19 0.22 -0.32 -0.55 8.28 7.44 1denA12 THR 56 HA -0.03 0.31 0.70 -0.75 4.39 4.61 1denA12 THR 56 HB -0.14 0.00 0.17 -0.04 4.32 4.32 1denA12 THR 56 HG23 0.11 -0.00 -0.06 -0.04 1.22 1.23 1denA12 CYS 57 H -0.35 0.58 0.17 -0.55 8.50 8.35 1denA12 CYS 57 HA -0.06 0.02 0.40 -0.75 4.58 4.20 1denA12 CYS 57 HB2 -0.56 0.05 -0.06 -0.04 2.97 2.36 1denA12 CYS 57 HB3 -0.28 0.01 -0.08 -0.04 2.97 2.58 1denA12 ILE 58 H -0.23 0.08 -0.22 -0.55 8.25 7.32 1denA12 ILE 58 HA -0.11 0.19 0.83 -0.75 4.18 4.34 1denA12 ILE 58 HB -0.17 0.11 0.03 -0.04 1.89 1.82 1denA12 ILE 58 HG12 -0.42 -0.15 -0.10 -0.04 1.49 0.77 1denA12 ILE 58 HG13 -0.26 0.03 -0.06 -0.04 1.21 0.88 1denA12 ILE 58 HG23 -0.09 0.00 -0.01 -0.04 0.93 0.79 1denA12 ILE 58 HD13 -0.50 0.01 -0.27 -0.04 0.88 0.08 1denA12 ARG 59 H -0.11 -0.07 -0.48 -0.55 8.46 7.24 1denA12 ARG 59 HA -0.05 0.29 0.19 -0.75 4.34 4.02 1denA12 ARG 59 HB2 -0.03 -0.01 -0.40 -0.04 1.90 1.42 1denA12 ARG 59 HB3 -0.03 0.00 0.24 -0.04 1.80 1.97 1denA12 ARG 59 HG2 -0.02 0.23 0.03 -0.04 1.67 1.87 1denA12 ARG 59 HG3 -0.01 -0.21 0.05 -0.04 1.67 1.47 1denA12 ARG 59 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.09 1denA12 ARG 59 HD3 -0.02 -0.07 0.02 -0.04 3.22 3.12 1denA12 LYS 60 H -0.08 0.21 -0.00 -0.55 8.42 8.00 1denA12 LYS 60 HA -0.04 0.18 0.47 -0.75 4.32 4.17 1denA12 LYS 60 HB2 -0.08 -0.02 -0.15 -0.04 1.87 1.57 1denA12 LYS 60 HB3 -0.06 -0.04 -0.03 -0.04 1.79 1.63 1denA12 LYS 60 HG2 -0.04 0.04 -0.09 -0.04 1.46 1.33 1denA12 LYS 60 HG3 -0.06 0.13 -0.68 -0.04 1.46 0.81 1denA12 LYS 60 HD2 -0.08 -0.04 -0.12 -0.04 1.69 1.41 1denA12 LYS 60 HD3 -0.05 -0.05 -0.06 -0.04 1.68 1.47 1denA12 LYS 60 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.86 1denA12 LYS 60 HE3 -0.05 0.09 -0.08 -0.04 2.99 2.91