============================================================================= 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 0.898 -10.800 0.661 -99.200 -91.000 TYR 17 0.840 21.760 -1.138 -1.635 -99.200 -91.000 PHE 23 1.000 -0.734 7.934 -1.067 -99.200 -91.000 TYR 24 0.840 -1.380 -0.654 5.423 -99.200 -91.000 TYR 25 0.840 -9.047 0.048 3.253 -99.200 -91.000 PHE 35 1.000 2.921 0.696 2.205 -99.200 -91.000 TRP 37 1.040 8.029 -0.525 -2.187 -99.200 -91.000 TRP6 37 1.020 8.003 0.372 -4.412 -99.200 -91.000 PHE 47 1.000 -3.193 -0.705 -4.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA17 GLN 1 HA -0.02 -0.06 0.17 -0.75 4.36 3.69 1denA17 GLN 1 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 1denA17 GLN 1 HB3 -0.02 -0.09 0.04 -0.04 2.02 1.91 1denA17 GLN 1 HG2 -0.02 -0.10 -0.03 -0.04 2.40 2.21 1denA17 GLN 1 HG3 -0.03 0.22 -0.26 -0.04 2.39 2.28 1denA17 GLN 1 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1denA17 GLN 1 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.59 1denA17 PRO 2 HA -0.07 0.02 0.44 -0.51 4.44 4.32 1denA17 PRO 2 HB2 -0.06 -0.11 0.13 -0.04 2.28 2.21 1denA17 PRO 2 HB3 -0.08 0.21 0.27 -0.04 2.02 2.39 1denA17 PRO 2 HG2 -0.04 0.11 0.13 -0.04 2.03 2.19 1denA17 PRO 2 HG3 -0.05 0.08 0.17 -0.04 2.03 2.19 1denA17 PRO 2 HD2 -0.03 0.07 0.17 -0.04 3.68 3.84 1denA17 PRO 2 HD3 -0.03 0.07 0.17 -0.04 3.65 3.82 1denA17 LEU 3 H -0.12 0.20 -0.06 -0.55 8.37 7.84 1denA17 LEU 3 HA -0.16 0.02 0.02 -0.75 4.35 3.48 1denA17 LEU 3 HB2 -0.09 -0.17 -0.69 -0.04 1.64 0.65 1denA17 LEU 3 HB3 -0.05 0.10 0.18 -0.04 1.64 1.82 1denA17 LEU 3 HG -0.12 0.21 -0.11 -0.04 1.64 1.57 1denA17 LEU 3 HD13 -0.02 -0.06 -0.03 -0.04 0.93 0.78 1denA17 LEU 3 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 1denA17 ARG 4 H -0.09 0.45 0.22 -0.55 8.46 8.49 1denA17 ARG 4 HA -0.03 0.18 0.50 -0.75 4.34 4.24 1denA17 ARG 4 HB2 -0.03 0.03 0.04 -0.04 1.90 1.90 1denA17 ARG 4 HB3 -0.01 -0.35 0.10 -0.04 1.80 1.50 1denA17 ARG 4 HG2 -0.03 0.25 0.00 -0.04 1.67 1.85 1denA17 ARG 4 HG3 -0.00 -0.10 0.00 -0.04 1.67 1.53 1denA17 ARG 4 HD2 -0.02 0.14 -0.01 -0.04 3.22 3.30 1denA17 ARG 4 HD3 -0.01 0.10 0.01 -0.04 3.22 3.28 1denA17 LYS 5 H -0.01 0.11 0.14 -0.55 8.42 8.10 1denA17 LYS 5 HA -0.01 0.27 0.72 -0.75 4.32 4.55 1denA17 LYS 5 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 1denA17 LYS 5 HB3 -0.03 0.01 -0.00 -0.04 1.79 1.72 1denA17 LYS 5 HG2 -0.01 0.08 -0.05 -0.04 1.46 1.44 1denA17 LYS 5 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.44 1denA17 LYS 5 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1denA17 LYS 5 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.66 1denA17 LYS 5 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 1denA17 LYS 5 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1denA17 LEU 6 H -0.00 0.12 0.08 -0.55 8.37 8.03 1denA17 LEU 6 HA 0.02 0.03 0.43 -0.75 4.35 4.09 1denA17 LEU 6 HB2 0.18 -0.03 0.11 -0.04 1.64 1.86 1denA17 LEU 6 HB3 0.06 0.02 0.09 -0.04 1.64 1.77 1denA17 LEU 6 HG 0.04 -0.06 0.04 -0.04 1.64 1.62 1denA17 LEU 6 HD13 0.08 0.03 -0.29 -0.04 0.93 0.70 1denA17 LEU 6 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 1denA17 CYS 7 H 0.00 0.11 -1.13 -0.55 8.50 6.94 1denA17 CYS 7 HA 0.09 0.16 0.59 -0.75 4.58 4.67 1denA17 CYS 7 HB2 0.00 -0.06 -0.18 -0.04 2.97 2.69 1denA17 CYS 7 HB3 -0.11 0.15 -0.06 -0.04 2.97 2.90 1denA17 ILE 8 H -0.03 -0.19 -0.65 -0.55 8.25 6.83 1denA17 ILE 8 HA -0.08 0.18 0.65 -0.75 4.18 4.17 1denA17 ILE 8 HB -0.02 0.09 0.08 -0.04 1.89 2.01 1denA17 ILE 8 HG12 0.15 0.04 -0.02 -0.04 1.49 1.61 1denA17 ILE 8 HG13 0.03 -0.05 -0.44 -0.04 1.21 0.71 1denA17 ILE 8 HG23 -0.04 -0.02 0.03 -0.04 0.93 0.85 1denA17 ILE 8 HD13 0.02 -0.00 0.04 -0.04 0.88 0.90 1denA17 LEU 9 H -0.02 -0.05 -0.08 -0.55 8.37 7.67 1denA17 LEU 9 HA 0.11 0.14 0.49 -0.75 4.35 4.34 1denA17 LEU 9 HB2 0.23 0.04 0.20 -0.04 1.64 2.07 1denA17 LEU 9 HB3 0.18 0.26 -0.01 -0.04 1.64 2.03 1denA17 LEU 9 HG 0.03 0.08 -0.26 -0.04 1.64 1.44 1denA17 LEU 9 HD13 0.02 0.01 -0.07 -0.04 0.93 0.86 1denA17 LEU 9 HD23 0.07 0.03 0.00 -0.04 0.89 0.95 1denA17 HIS 10 H 0.18 0.26 0.12 -0.55 8.41 8.43 1denA17 HIS 10 HA 0.06 0.11 0.44 -0.75 4.63 4.49 1denA17 HIS 10 HB2 0.03 0.02 -0.05 -0.04 3.26 3.22 1denA17 HIS 10 HB3 0.03 -0.19 0.49 -0.04 3.20 3.49 1denA17 HIS 10 HD2 0.04 0.03 0.13 -0.04 6.97 7.13 1denA17 HIS 10 HE1 0.00 0.05 0.01 -0.04 7.75 7.77 1denA17 ARG 11 H 0.21 0.28 -0.72 -0.55 8.46 7.67 1denA17 ARG 11 HA 0.09 -0.21 0.32 -0.75 4.34 3.79 1denA17 ARG 11 HB2 0.44 0.02 -0.13 -0.04 1.90 2.19 1denA17 ARG 11 HB3 0.55 0.13 -0.26 -0.04 1.80 2.18 1denA17 ARG 11 HG2 0.06 -0.20 -0.17 -0.04 1.67 1.32 1denA17 ARG 11 HG3 0.23 0.11 -0.45 -0.04 1.67 1.52 1denA17 ARG 11 HD2 0.12 0.14 -0.24 -0.04 3.22 3.19 1denA17 ARG 11 HD3 0.05 -0.24 -0.15 -0.04 3.22 2.85 1denA17 ASN 12 H 0.13 0.18 0.14 -0.55 8.53 8.44 1denA17 ASN 12 HA 0.08 0.18 0.62 -0.75 4.76 4.89 1denA17 ASN 12 HB2 0.06 -0.12 0.06 -0.04 2.88 2.84 1denA17 ASN 12 HB3 0.05 -0.04 -0.01 -0.04 2.79 2.74 1denA17 ASN 12 HD21 0.08 -0.03 -0.19 -0.04 7.03 6.84 1denA17 ASN 12 HD22 0.10 -0.01 -0.04 -0.04 7.74 7.74 1denA17 PRO 13 HA 0.06 0.06 0.45 -0.51 4.44 4.49 1denA17 PRO 13 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 1denA17 PRO 13 HB3 -0.10 -0.01 0.03 -0.04 2.02 1.90 1denA17 PRO 13 HG2 -0.07 0.02 0.05 -0.04 2.03 1.99 1denA17 PRO 13 HG3 -0.15 0.21 0.08 -0.04 2.03 2.12 1denA17 PRO 13 HD2 -0.00 0.07 0.18 -0.04 3.68 3.90 1denA17 PRO 13 HD3 -0.02 0.15 0.09 -0.04 3.65 3.83 1denA17 GLY 14 H 0.02 -0.07 -0.42 -0.55 8.43 7.41 1denA17 GLY 14 HA2 0.02 -0.11 0.20 -0.51 4.01 3.61 1denA17 GLY 14 HA3 0.07 0.35 0.53 -0.51 4.01 4.45 1denA17 ARG 15 H -0.02 0.11 0.06 -0.55 8.46 8.06 1denA17 ARG 15 HA -0.11 0.09 0.63 -0.75 4.34 4.21 1denA17 ARG 15 HB2 -0.05 -0.04 0.08 -0.04 1.90 1.84 1denA17 ARG 15 HB3 -0.05 -0.01 0.19 -0.04 1.80 1.88 1denA17 ARG 15 HG2 -0.11 0.01 0.02 -0.04 1.67 1.55 1denA17 ARG 15 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.55 1denA17 ARG 15 HD2 -0.14 -0.05 -0.13 -0.04 3.22 2.87 1denA17 ARG 15 HD3 -0.26 0.16 -0.25 -0.04 3.22 2.83 1denA17 CYS 16 H -0.18 0.21 -0.00 -0.55 8.50 7.98 1denA17 CYS 16 HA -0.17 0.16 0.62 -0.75 4.58 4.43 1denA17 CYS 16 HB2 -0.05 0.29 -0.30 -0.04 2.97 2.87 1denA17 CYS 16 HB3 -0.11 -0.14 0.17 -0.04 2.97 2.85 1denA17 TYR 17 H -0.04 -0.11 0.22 -0.55 8.29 7.81 1denA17 TYR 17 HA -0.05 0.16 0.67 -0.75 4.56 4.58 1denA17 TYR 17 HB2 -0.05 -0.07 0.01 -0.04 3.06 2.91 1denA17 TYR 17 HB3 -0.05 0.02 -0.00 -0.04 2.98 2.91 1denA17 TYR 17 HD2 -0.03 -0.06 -0.05 -0.04 7.15 6.97 1denA17 TYR 17 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 1denA17 GLN 18 H -0.01 -0.13 0.25 -0.55 8.47 8.03 1denA17 GLN 18 HA -0.05 0.20 0.61 -0.75 4.36 4.37 1denA17 GLN 18 HB2 -0.04 0.00 0.12 -0.04 2.15 2.19 1denA17 GLN 18 HB3 -0.14 -0.02 0.11 -0.04 2.02 1.93 1denA17 GLN 18 HG2 -0.14 0.17 0.04 -0.04 2.40 2.42 1denA17 GLN 18 HG3 -0.07 0.03 0.15 -0.04 2.39 2.46 1denA17 GLN 18 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.90 1denA17 GLN 18 HE22 -0.03 0.00 0.02 -0.04 7.69 7.64 1denA17 LYS 19 H -0.15 0.45 0.20 -0.55 8.42 8.36 1denA17 LYS 19 HA -0.25 0.13 0.61 -0.75 4.32 4.05 1denA17 LYS 19 HB2 -0.11 0.02 -0.06 -0.04 1.87 1.68 1denA17 LYS 19 HB3 -0.11 0.03 0.07 -0.04 1.79 1.73 1denA17 LYS 19 HG2 -0.14 -0.01 -0.11 -0.04 1.46 1.16 1denA17 LYS 19 HG3 -0.13 0.02 -0.06 -0.04 1.46 1.25 1denA17 LYS 19 HD2 -0.07 0.00 -0.04 -0.04 1.69 1.55 1denA17 LYS 19 HD3 -0.07 0.02 -0.06 -0.04 1.68 1.52 1denA17 LYS 19 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 1denA17 LYS 19 HE3 -0.08 -0.03 -0.05 -0.04 2.99 2.79 1denA17 ILE 20 H -0.33 0.31 0.04 -0.55 8.25 7.73 1denA17 ILE 20 HA -0.16 0.10 0.69 -0.75 4.18 4.06 1denA17 ILE 20 HB -1.25 0.16 0.05 -0.04 1.89 0.81 1denA17 ILE 20 HG12 -0.69 -0.21 -0.69 -0.04 1.49 -0.14 1denA17 ILE 20 HG13 -1.15 0.12 -0.14 -0.04 1.21 -0.00 1denA17 ILE 20 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1denA17 ILE 20 HD13 -0.21 0.01 -0.08 -0.04 0.88 0.56 1denA17 PRO 21 HA -0.01 -0.07 0.59 -0.51 4.44 4.44 1denA17 PRO 21 HB2 -0.04 0.08 -0.01 -0.04 2.28 2.27 1denA17 PRO 21 HB3 -0.06 -0.03 -0.00 -0.04 2.02 1.89 1denA17 PRO 21 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 1denA17 PRO 21 HG3 -0.06 -0.02 -0.00 -0.04 2.03 1.91 1denA17 PRO 21 HD2 -0.03 0.12 0.14 -0.04 3.68 3.88 1denA17 PRO 21 HD3 -0.09 0.08 -0.20 -0.04 3.65 3.41 1denA17 ALA 22 H 0.16 0.43 0.35 -0.55 8.40 8.79 1denA17 ALA 22 HA 0.32 0.13 0.69 -0.75 4.34 4.73 1denA17 ALA 22 HB3 0.53 0.02 -0.01 -0.04 1.41 1.91 1denA17 PHE 23 H 0.50 0.35 0.33 -0.55 8.34 8.97 1denA17 PHE 23 HA 0.27 -0.00 0.94 -0.75 4.62 5.08 1denA17 PHE 23 HB2 0.17 -0.05 -0.20 -0.04 3.15 3.03 1denA17 PHE 23 HB3 0.13 0.01 -0.14 -0.04 3.06 3.02 1denA17 PHE 23 HD2 0.13 0.11 -0.51 -0.04 7.28 6.97 1denA17 PHE 23 HE2 0.09 0.04 -0.05 -0.04 7.38 7.42 1denA17 PHE 23 HZ 0.07 -0.03 -0.04 -0.04 7.32 7.28 1denA17 TYR 24 H 0.28 0.80 0.31 -0.55 8.29 9.13 1denA17 TYR 24 HA -0.15 0.20 0.62 -0.75 4.56 4.48 1denA17 TYR 24 HB2 -1.48 0.18 -0.07 -0.04 3.06 1.65 1denA17 TYR 24 HB3 -0.32 -0.08 -0.16 -0.04 2.98 2.38 1denA17 TYR 24 HD2 -0.09 -0.11 -0.34 -0.04 7.15 6.57 1denA17 TYR 24 HE2 0.05 -0.14 -0.01 -0.04 6.85 6.70 1denA17 TYR 25 H -0.13 0.19 0.02 -0.55 8.29 7.82 1denA17 TYR 25 HA -0.03 0.03 0.41 -0.75 4.56 4.21 1denA17 TYR 25 HB2 -0.19 -0.09 -0.05 -0.04 3.06 2.69 1denA17 TYR 25 HB3 -0.28 0.10 0.06 -0.04 2.98 2.81 1denA17 TYR 25 HD2 -0.12 -0.03 -0.09 -0.04 7.15 6.88 1denA17 TYR 25 HE2 -0.06 -0.07 -0.13 -0.04 6.85 6.55 1denA17 ASN 26 H -0.03 0.46 0.44 -0.55 8.53 8.85 1denA17 ASN 26 HA -0.04 0.16 0.66 -0.75 4.76 4.78 1denA17 ASN 26 HB2 -0.06 -0.26 0.25 -0.04 2.88 2.77 1denA17 ASN 26 HB3 -0.02 0.02 0.11 -0.04 2.79 2.86 1denA17 ASN 26 HD21 0.11 0.01 0.02 -0.04 7.03 7.12 1denA17 ASN 26 HD22 0.09 0.02 0.01 -0.04 7.74 7.82 1denA17 GLN 27 H -0.21 0.25 0.16 -0.55 8.47 8.12 1denA17 GLN 27 HA -0.39 0.16 0.66 -0.75 4.36 4.04 1denA17 GLN 27 HB2 -0.11 -0.01 0.20 -0.04 2.15 2.18 1denA17 GLN 27 HB3 -0.11 0.04 0.20 -0.04 2.02 2.11 1denA17 GLN 27 HG2 -0.51 0.05 -0.08 -0.04 2.40 1.82 1denA17 GLN 27 HG3 -0.27 0.06 0.07 -0.04 2.39 2.21 1denA17 GLN 27 HE21 -0.04 -0.03 0.06 -0.04 6.97 6.92 1denA17 GLN 27 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.67 1denA17 LYS 28 H -0.13 -0.12 -0.50 -0.55 8.42 7.11 1denA17 LYS 28 HA -0.03 0.21 0.69 -0.75 4.32 4.43 1denA17 LYS 28 HB2 -0.03 0.07 -0.13 -0.04 1.87 1.74 1denA17 LYS 28 HB3 -0.02 -0.10 0.00 -0.04 1.79 1.63 1denA17 LYS 28 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 1denA17 LYS 28 HG3 -0.01 0.02 -0.20 -0.04 1.46 1.23 1denA17 LYS 28 HD2 -0.01 0.03 0.11 -0.04 1.69 1.78 1denA17 LYS 28 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 1denA17 LYS 28 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1denA17 LYS 28 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1denA17 LYS 29 H -0.05 -0.16 0.10 -0.55 8.42 7.75 1denA17 LYS 29 HA 0.01 0.18 0.67 -0.75 4.32 4.42 1denA17 LYS 29 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1denA17 LYS 29 HB3 -0.00 -0.09 0.12 -0.04 1.79 1.78 1denA17 LYS 29 HG2 0.04 0.00 -0.42 -0.04 1.46 1.04 1denA17 LYS 29 HG3 0.03 0.06 -0.03 -0.04 1.46 1.47 1denA17 LYS 29 HD2 0.05 0.02 -0.09 -0.04 1.69 1.62 1denA17 LYS 29 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 1denA17 LYS 29 HE2 0.06 -0.03 -0.06 -0.04 2.99 2.91 1denA17 LYS 29 HE3 0.08 -0.02 -0.27 -0.04 2.99 2.74 1denA17 LYS 30 H -0.06 -0.05 0.17 -0.55 8.42 7.92 1denA17 LYS 30 HA 0.09 0.16 0.39 -0.75 4.32 4.20 1denA17 LYS 30 HB2 0.04 0.21 -0.50 -0.04 1.87 1.58 1denA17 LYS 30 HB3 0.09 0.00 0.13 -0.04 1.79 1.97 1denA17 LYS 30 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 1denA17 LYS 30 HG3 -0.01 -0.04 -0.52 -0.04 1.46 0.85 1denA17 LYS 30 HD2 0.02 0.01 -0.12 -0.04 1.69 1.56 1denA17 LYS 30 HD3 0.03 0.02 -0.11 -0.04 1.68 1.57 1denA17 LYS 30 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 1denA17 LYS 30 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.02 1denA17 GLN 31 H 0.11 0.27 0.24 -0.55 8.47 8.55 1denA17 GLN 31 HA 0.13 0.08 0.37 -0.75 4.36 4.18 1denA17 GLN 31 HB2 0.06 0.25 -0.15 -0.04 2.15 2.27 1denA17 GLN 31 HB3 0.07 -0.05 -0.22 -0.04 2.02 1.78 1denA17 GLN 31 HG2 0.06 0.06 0.04 -0.04 2.40 2.52 1denA17 GLN 31 HG3 0.02 -0.01 0.12 -0.04 2.39 2.48 1denA17 GLN 31 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.87 1denA17 GLN 31 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1denA17 CYS 32 H 0.07 0.16 0.12 -0.55 8.50 8.30 1denA17 CYS 32 HA 0.21 0.16 0.66 -0.75 4.58 4.85 1denA17 CYS 32 HB2 -0.01 -0.03 0.03 -0.04 2.97 2.92 1denA17 CYS 32 HB3 0.04 -0.05 0.01 -0.04 2.97 2.92 1denA17 GLU 33 H 0.25 0.60 0.39 -0.55 8.60 9.29 1denA17 GLU 33 HA 0.25 0.12 0.74 -0.75 4.29 4.64 1denA17 GLU 33 HB2 0.12 -0.02 0.08 -0.04 2.09 2.22 1denA17 GLU 33 HB3 0.17 0.08 0.12 -0.04 1.99 2.31 1denA17 GLU 33 HG2 0.07 -0.03 0.00 -0.04 2.34 2.34 1denA17 GLU 33 HG3 0.08 0.24 -0.17 -0.04 2.34 2.44 1denA17 GLY 34 H 0.03 0.10 0.18 -0.55 8.43 8.19 1denA17 GLY 34 HA2 -0.74 0.17 0.65 -0.51 4.01 3.58 1denA17 GLY 34 HA3 -0.51 0.03 0.35 -0.51 4.01 3.37 1denA17 PHE 35 H 0.21 0.53 -0.08 -0.55 8.34 8.45 1denA17 PHE 35 HA -0.07 0.11 0.74 -0.75 4.62 4.64 1denA17 PHE 35 HB2 -0.13 -0.00 -0.05 -0.04 3.15 2.94 1denA17 PHE 35 HB3 -0.00 -0.01 -0.35 -0.04 3.06 2.66 1denA17 PHE 35 HD2 -0.03 -0.09 -0.27 -0.04 7.28 6.85 1denA17 PHE 35 HE2 0.17 -0.08 -0.20 -0.04 7.38 7.22 1denA17 PHE 35 HZ 0.09 -0.11 -0.32 -0.04 7.32 6.95 1denA17 THR 36 H -0.17 0.12 0.07 -0.55 8.28 7.75 1denA17 THR 36 HA -0.13 0.01 0.50 -0.75 4.39 4.03 1denA17 THR 36 HB -0.17 -0.01 0.07 -0.04 4.32 4.18 1denA17 THR 36 HG23 -0.14 -0.00 -0.19 -0.04 1.22 0.85 1denA17 TRP 37 H -0.09 0.25 -0.00 -0.55 7.97 7.58 1denA17 TRP 37 HA -0.27 0.04 0.76 -0.75 4.62 4.39 1denA17 TRP 37 HB2 -0.23 -0.08 -0.14 -0.04 3.23 2.75 1denA17 TRP 37 HB3 -0.05 0.14 0.10 -0.04 3.23 3.38 1denA17 TRP 37 HD1 -0.05 0.01 0.04 -0.04 7.22 7.17 1denA17 TRP 37 HE1 -0.02 0.01 -0.38 -0.04 10.20 9.77 1denA17 TRP 37 HE3 0.06 0.00 -0.10 -0.04 7.59 7.52 1denA17 TRP 37 HZ2 -0.00 -0.04 -0.21 -0.04 7.44 7.15 1denA17 TRP 37 HZ3 0.03 -0.08 -0.09 -0.04 7.13 6.95 1denA17 TRP 37 HH2 0.01 -0.07 -0.05 -0.04 7.19 7.04 1denA17 SER 38 H -0.29 0.35 0.21 -0.55 8.46 8.18 1denA17 SER 38 HA -0.38 0.02 0.41 -0.75 4.49 3.78 1denA17 SER 38 HB2 -0.18 0.33 0.06 -0.04 3.95 4.12 1denA17 SER 38 HB3 -0.20 -0.20 0.15 -0.04 3.93 3.64 1denA17 GLY 39 H -0.27 0.22 0.01 -0.55 8.43 7.84 1denA17 GLY 39 HA2 -0.36 0.08 0.26 -0.51 4.01 3.48 1denA17 GLY 39 HA3 -0.14 -0.21 0.33 -0.51 4.01 3.48 1denA17 CYS 40 H -0.09 0.13 -0.24 -0.55 8.50 7.75 1denA17 CYS 40 HA 0.39 0.16 0.44 -0.75 4.58 4.81 1denA17 CYS 40 HB2 0.12 -0.05 0.07 -0.04 2.97 3.08 1denA17 CYS 40 HB3 0.11 0.11 -0.15 -0.04 2.97 3.00 1denA17 GLY 41 H 0.20 0.09 0.03 -0.55 8.43 8.19 1denA17 GLY 41 HA2 0.09 -0.04 0.37 -0.51 4.01 3.91 1denA17 GLY 41 HA3 0.09 -0.03 0.48 -0.51 4.01 4.04 1denA17 GLY 42 H 0.04 0.05 0.08 -0.55 8.43 8.05 1denA17 GLY 42 HA2 0.05 -0.10 0.38 -0.51 4.01 3.83 1denA17 GLY 42 HA3 0.07 0.24 0.60 -0.51 4.01 4.41 1denA17 ASN 43 H -0.05 0.00 0.03 -0.55 8.53 7.97 1denA17 ASN 43 HA -0.26 0.15 0.51 -0.75 4.76 4.41 1denA17 ASN 43 HB2 -0.33 -0.17 -0.34 -0.04 2.88 2.00 1denA17 ASN 43 HB3 -1.23 0.03 0.07 -0.04 2.79 1.62 1denA17 ASN 43 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 1denA17 ASN 43 HD22 -0.03 -0.02 -0.01 -0.04 7.74 7.64 1denA17 SER 44 H -0.08 -0.01 0.17 -0.55 8.46 7.99 1denA17 SER 44 HA -0.17 0.27 0.96 -0.75 4.49 4.80 1denA17 SER 44 HB2 0.10 0.04 0.13 -0.04 3.95 4.18 1denA17 SER 44 HB3 -0.02 0.03 0.05 -0.04 3.93 3.96 1denA17 ASN 45 H 0.07 0.25 0.32 -0.55 8.53 8.63 1denA17 ASN 45 HA 0.15 0.14 0.59 -0.75 4.76 4.89 1denA17 ASN 45 HB2 -0.02 0.07 0.19 -0.04 2.88 3.08 1denA17 ASN 45 HB3 -0.01 -0.09 0.11 -0.04 2.79 2.75 1denA17 ASN 45 HD21 -0.03 -0.14 -0.06 -0.04 7.03 6.76 1denA17 ASN 45 HD22 0.34 0.16 -0.02 -0.04 7.74 8.19 1denA17 ARG 46 H -0.24 0.30 -0.92 -0.55 8.46 7.04 1denA17 ARG 46 HA 0.02 0.21 0.68 -0.75 4.34 4.50 1denA17 ARG 46 HB2 -0.04 -0.10 -0.17 -0.04 1.90 1.56 1denA17 ARG 46 HB3 -0.41 0.05 -0.01 -0.04 1.80 1.38 1denA17 ARG 46 HG2 0.16 0.01 -0.09 -0.04 1.67 1.71 1denA17 ARG 46 HG3 -1.22 0.04 -0.14 -0.04 1.67 0.31 1denA17 ARG 46 HD2 -0.10 -0.06 -0.56 -0.04 3.22 2.47 1denA17 ARG 46 HD3 -0.33 0.03 -0.18 -0.04 3.22 2.70 1denA17 PHE 47 H 0.22 0.54 0.22 -0.55 8.34 8.76 1denA17 PHE 47 HA 0.02 0.11 0.75 -0.75 4.62 4.75 1denA17 PHE 47 HB2 0.04 0.02 -0.19 -0.04 3.15 2.99 1denA17 PHE 47 HB3 -0.00 -0.01 -0.18 -0.04 3.06 2.83 1denA17 PHE 47 HD2 -0.06 -0.05 -0.35 -0.04 7.28 6.79 1denA17 PHE 47 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.20 1denA17 PHE 47 HZ -0.07 -0.04 -0.04 -0.04 7.32 7.13 1denA17 LYS 48 H 0.16 0.14 0.09 -0.55 8.42 8.26 1denA17 LYS 48 HA 0.31 0.16 0.49 -0.75 4.32 4.53 1denA17 LYS 48 HB2 0.11 -0.07 0.14 -0.04 1.87 2.01 1denA17 LYS 48 HB3 0.13 0.03 -0.01 -0.04 1.79 1.89 1denA17 LYS 48 HG2 0.11 0.01 0.00 -0.04 1.46 1.54 1denA17 LYS 48 HG3 0.19 0.08 -0.00 -0.04 1.46 1.69 1denA17 LYS 48 HD2 0.09 0.07 -0.07 -0.04 1.69 1.73 1denA17 LYS 48 HD3 0.09 -0.07 -0.21 -0.04 1.68 1.45 1denA17 LYS 48 HE2 0.03 -0.11 0.08 -0.04 2.99 2.94 1denA17 LYS 48 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1denA17 THR 49 H 0.08 0.07 0.04 -0.55 8.28 7.91 1denA17 THR 49 HA -0.30 0.28 0.78 -0.75 4.39 4.39 1denA17 THR 49 HB -0.09 -0.12 0.08 -0.04 4.32 4.15 1denA17 THR 49 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.15 1denA17 ILE 50 H -0.40 0.27 0.11 -0.55 8.25 7.68 1denA17 ILE 50 HA -0.28 0.11 0.36 -0.75 4.18 3.62 1denA17 ILE 50 HB -0.19 0.01 0.10 -0.04 1.89 1.78 1denA17 ILE 50 HG12 -0.50 0.13 -0.02 -0.04 1.49 1.05 1denA17 ILE 50 HG13 -0.85 -0.04 0.04 -0.04 1.21 0.32 1denA17 ILE 50 HG23 -0.07 -0.01 0.06 -0.04 0.93 0.86 1denA17 ILE 50 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 1denA17 GLU 51 H -0.13 0.04 -0.27 -0.55 8.60 7.69 1denA17 GLU 51 HA -0.11 0.18 0.48 -0.75 4.29 4.10 1denA17 GLU 51 HB2 -0.06 -0.07 0.08 -0.04 2.09 2.00 1denA17 GLU 51 HB3 -0.06 0.11 -0.01 -0.04 1.99 1.99 1denA17 GLU 51 HG2 -0.08 -0.11 0.03 -0.04 2.34 2.13 1denA17 GLU 51 HG3 -0.05 0.06 0.02 -0.04 2.34 2.33 1denA17 GLU 52 H -0.08 -0.03 -0.15 -0.55 8.60 7.81 1denA17 GLU 52 HA -0.04 0.12 0.35 -0.75 4.29 3.96 1denA17 GLU 52 HB2 0.01 -0.10 0.06 -0.04 2.09 2.03 1denA17 GLU 52 HB3 0.16 0.06 -0.01 -0.04 1.99 2.16 1denA17 GLU 52 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 1denA17 GLU 52 HG3 0.04 0.09 0.04 -0.04 2.34 2.47 1denA17 CYS 53 H -0.20 0.12 -0.62 -0.55 8.50 7.25 1denA17 CYS 53 HA -1.75 0.12 0.44 -0.75 4.58 2.63 1denA17 CYS 53 HB2 -0.16 0.10 -0.04 -0.04 2.97 2.83 1denA17 CYS 53 HB3 -0.24 0.09 0.08 -0.04 2.97 2.86 1denA17 ARG 54 H -0.26 0.46 -0.08 -0.55 8.46 8.03 1denA17 ARG 54 HA -0.35 -0.04 0.26 -0.75 4.34 3.45 1denA17 ARG 54 HB2 -0.15 0.07 0.17 -0.04 1.90 1.95 1denA17 ARG 54 HB3 -0.16 -0.00 0.03 -0.04 1.80 1.62 1denA17 ARG 54 HG2 -0.17 -0.04 -0.03 -0.04 1.67 1.39 1denA17 ARG 54 HG3 -0.13 0.12 0.14 -0.04 1.67 1.76 1denA17 ARG 54 HD2 -0.07 0.03 0.01 -0.04 3.22 3.14 1denA17 ARG 54 HD3 -0.03 0.03 0.07 -0.04 3.22 3.25 1denA17 ARG 55 H -0.21 0.38 -0.39 -0.55 8.46 7.69 1denA17 ARG 55 HA -0.11 0.01 0.34 -0.75 4.34 3.83 1denA17 ARG 55 HB2 -0.12 0.17 0.05 -0.04 1.90 1.96 1denA17 ARG 55 HB3 -0.07 0.01 -0.05 -0.04 1.80 1.64 1denA17 ARG 55 HG2 -0.09 0.08 -0.09 -0.04 1.67 1.53 1denA17 ARG 55 HG3 -0.05 -0.10 -0.07 -0.04 1.67 1.41 1denA17 ARG 55 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1denA17 ARG 55 HD3 -0.06 0.03 0.02 -0.04 3.22 3.17 1denA17 THR 56 H -0.29 0.26 -0.28 -0.55 8.28 7.42 1denA17 THR 56 HA -0.11 0.13 0.79 -0.75 4.39 4.44 1denA17 THR 56 HB -0.15 0.09 0.06 -0.04 4.32 4.27 1denA17 THR 56 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 1denA17 CYS 57 H -0.42 0.41 0.15 -0.55 8.50 8.09 1denA17 CYS 57 HA -0.38 0.11 0.69 -0.75 4.58 4.24 1denA17 CYS 57 HB2 -0.60 -0.09 -0.29 -0.04 2.97 1.95 1denA17 CYS 57 HB3 -1.10 0.01 -0.01 -0.04 2.97 1.82 1denA17 ILE 58 H -0.32 0.31 -0.06 -0.55 8.25 7.62 1denA17 ILE 58 HA -0.26 0.16 0.74 -0.75 4.18 4.07 1denA17 ILE 58 HB -0.17 0.13 -0.04 -0.04 1.89 1.77 1denA17 ILE 58 HG12 -0.39 -0.18 -0.22 -0.04 1.49 0.66 1denA17 ILE 58 HG13 -0.14 -0.01 -0.05 -0.04 1.21 0.96 1denA17 ILE 58 HG23 -0.08 0.04 -0.01 -0.04 0.93 0.83 1denA17 ILE 58 HD13 -0.20 0.05 -0.19 -0.04 0.88 0.50 1denA17 ARG 59 H -0.09 0.14 0.02 -0.55 8.46 7.97 1denA17 ARG 59 HA -0.07 0.14 0.37 -0.75 4.34 4.03 1denA17 ARG 59 HB2 -0.05 0.08 -0.01 -0.04 1.90 1.88 1denA17 ARG 59 HB3 -0.04 -0.05 0.15 -0.04 1.80 1.82 1denA17 ARG 59 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.55 1denA17 ARG 59 HG3 -0.03 -0.07 -0.16 -0.04 1.67 1.37 1denA17 ARG 59 HD2 -0.04 0.02 -0.07 -0.04 3.22 3.09 1denA17 ARG 59 HD3 -0.04 0.13 -0.07 -0.04 3.22 3.20 1denA17 LYS 60 H -0.07 0.29 0.06 -0.55 8.42 8.15 1denA17 LYS 60 HA -0.05 0.12 0.38 -0.75 4.32 4.01 1denA17 LYS 60 HB2 -0.05 0.04 0.13 -0.04 1.87 1.95 1denA17 LYS 60 HB3 -0.05 -0.05 0.06 -0.04 1.79 1.71 1denA17 LYS 60 HG2 -0.09 0.24 -0.03 -0.04 1.46 1.54 1denA17 LYS 60 HG3 -0.07 -0.03 0.07 -0.04 1.46 1.39 1denA17 LYS 60 HD2 -0.08 -0.00 -0.34 -0.04 1.69 1.22 1denA17 LYS 60 HD3 -0.10 0.02 -0.33 -0.04 1.68 1.23 1denA17 LYS 60 HE2 -0.06 -0.05 -0.10 -0.04 2.99 2.73 1denA17 LYS 60 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81