============================================================================= 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 -2.219 -6.177 6.829 -99.200 -91.000 TYR 17 0.840 16.504 0.384 -3.141 -99.200 -91.000 PHE 23 1.000 -0.975 8.897 -1.683 -99.200 -91.000 TYR 24 0.840 2.341 0.811 -0.704 -99.200 -91.000 TYR 25 0.840 -7.804 -0.691 3.492 -99.200 -91.000 PHE 35 1.000 3.503 1.453 2.417 -99.200 -91.000 TRP 37 1.040 8.293 -0.765 -2.311 -99.200 -91.000 TRP6 37 1.020 10.283 -0.991 -3.641 -99.200 -91.000 PHE 47 1.000 -4.276 0.289 -5.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA13 GLN 1 HA -0.02 -0.19 0.15 -0.75 4.36 3.55 1denA13 GLN 1 HB2 -0.03 0.15 -0.20 -0.04 2.15 2.03 1denA13 GLN 1 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.93 1denA13 GLN 1 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 1denA13 GLN 1 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.27 1denA13 GLN 1 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1denA13 GLN 1 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 1denA13 PRO 2 HA -0.01 -0.06 0.37 -0.51 4.44 4.23 1denA13 PRO 2 HB2 0.00 -0.02 -0.07 -0.04 2.28 2.15 1denA13 PRO 2 HB3 0.00 -0.02 0.05 -0.04 2.02 2.00 1denA13 PRO 2 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 1denA13 PRO 2 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 1denA13 PRO 2 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 1denA13 PRO 2 HD3 -0.01 0.07 0.13 -0.04 3.65 3.80 1denA13 LEU 3 H -0.00 -0.04 0.10 -0.55 8.37 7.88 1denA13 LEU 3 HA -0.02 0.46 0.35 -0.75 4.35 4.38 1denA13 LEU 3 HB2 0.00 -0.11 -0.03 -0.04 1.64 1.46 1denA13 LEU 3 HB3 0.02 -0.11 0.10 -0.04 1.64 1.61 1denA13 LEU 3 HG -0.00 0.10 -0.38 -0.04 1.64 1.31 1denA13 LEU 3 HD13 0.06 -0.06 -0.00 -0.04 0.93 0.89 1denA13 LEU 3 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 1denA13 ARG 4 H 0.01 0.61 0.29 -0.55 8.46 8.82 1denA13 ARG 4 HA 0.03 0.09 0.54 -0.75 4.34 4.25 1denA13 ARG 4 HB2 0.05 0.09 0.09 -0.04 1.90 2.09 1denA13 ARG 4 HB3 0.04 -0.35 0.13 -0.04 1.80 1.58 1denA13 ARG 4 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 1denA13 ARG 4 HG3 0.02 0.34 -0.08 -0.04 1.67 1.91 1denA13 ARG 4 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 1denA13 ARG 4 HD3 0.03 -0.09 0.02 -0.04 3.22 3.14 1denA13 LYS 5 H 0.04 0.13 0.15 -0.55 8.42 8.18 1denA13 LYS 5 HA 0.04 0.23 0.59 -0.75 4.32 4.43 1denA13 LYS 5 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 1denA13 LYS 5 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 1denA13 LYS 5 HG2 0.03 0.07 -0.06 -0.04 1.46 1.45 1denA13 LYS 5 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 1denA13 LYS 5 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1denA13 LYS 5 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 1denA13 LYS 5 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1denA13 LYS 5 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1denA13 LEU 6 H 0.05 0.10 -0.09 -0.55 8.37 7.88 1denA13 LEU 6 HA 0.05 0.14 0.54 -0.75 4.35 4.33 1denA13 LEU 6 HB2 0.05 0.03 0.07 -0.04 1.64 1.75 1denA13 LEU 6 HB3 0.10 0.06 -0.09 -0.04 1.64 1.68 1denA13 LEU 6 HG 0.07 -0.16 -0.17 -0.04 1.64 1.34 1denA13 LEU 6 HD13 0.04 0.02 0.03 -0.04 0.93 0.97 1denA13 LEU 6 HD23 -0.00 0.04 -0.05 -0.04 0.89 0.84 1denA13 CYS 7 H 0.09 0.17 -0.64 -0.55 8.50 7.58 1denA13 CYS 7 HA 0.20 0.03 0.64 -0.75 4.58 4.70 1denA13 CYS 7 HB2 0.16 -0.04 -0.09 -0.04 2.97 2.96 1denA13 CYS 7 HB3 0.12 0.25 0.09 -0.04 2.97 3.39 1denA13 ILE 8 H 0.04 0.09 -0.75 -0.55 8.25 7.08 1denA13 ILE 8 HA -0.13 0.13 0.63 -0.75 4.18 4.06 1denA13 ILE 8 HB 0.01 -0.04 -0.13 -0.04 1.89 1.70 1denA13 ILE 8 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1denA13 ILE 8 HG13 -0.03 -0.04 0.10 -0.04 1.21 1.20 1denA13 ILE 8 HG23 -0.05 -0.00 -0.09 -0.04 0.93 0.75 1denA13 ILE 8 HD13 0.08 0.05 0.04 -0.04 0.88 1.00 1denA13 LEU 9 H -0.02 0.09 0.06 -0.55 8.37 7.96 1denA13 LEU 9 HA -0.08 0.12 0.41 -0.75 4.35 4.04 1denA13 LEU 9 HB2 0.10 -0.10 0.15 -0.04 1.64 1.75 1denA13 LEU 9 HB3 0.07 -0.00 0.06 -0.04 1.64 1.72 1denA13 LEU 9 HG 0.04 0.05 0.17 -0.04 1.64 1.85 1denA13 LEU 9 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 1denA13 LEU 9 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1denA13 HIS 10 H -0.08 -0.05 -0.57 -0.55 8.41 7.16 1denA13 HIS 10 HA 0.14 0.04 0.19 -0.75 4.63 4.25 1denA13 HIS 10 HB2 0.04 0.19 -0.04 -0.04 3.26 3.41 1denA13 HIS 10 HB3 0.03 -0.13 0.12 -0.04 3.20 3.18 1denA13 HIS 10 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.82 1denA13 HIS 10 HE1 -0.01 -0.02 0.04 -0.04 7.75 7.72 1denA13 ARG 11 H 0.17 0.15 0.08 -0.55 8.46 8.31 1denA13 ARG 11 HA 0.10 -0.00 0.49 -0.75 4.34 4.18 1denA13 ARG 11 HB2 -0.05 0.01 0.03 -0.04 1.90 1.85 1denA13 ARG 11 HB3 -0.14 0.03 0.17 -0.04 1.80 1.81 1denA13 ARG 11 HG2 -0.53 0.01 -0.07 -0.04 1.67 1.04 1denA13 ARG 11 HG3 -1.86 -0.02 -0.07 -0.04 1.67 -0.33 1denA13 ARG 11 HD2 -0.69 0.00 -0.02 -0.04 3.22 2.47 1denA13 ARG 11 HD3 -0.62 0.00 -0.05 -0.04 3.22 2.50 1denA13 ASN 12 H 0.08 0.17 0.09 -0.55 8.53 8.32 1denA13 ASN 12 HA -0.08 0.20 0.70 -0.75 4.76 4.83 1denA13 ASN 12 HB2 0.06 0.27 -0.13 -0.04 2.88 3.04 1denA13 ASN 12 HB3 0.06 -0.41 0.21 -0.04 2.79 2.61 1denA13 ASN 12 HD21 -0.06 -0.20 -0.09 -0.04 7.03 6.64 1denA13 ASN 12 HD22 -0.04 0.14 -0.15 -0.04 7.74 7.65 1denA13 PRO 13 HA -0.18 -0.02 0.41 -0.51 4.44 4.13 1denA13 PRO 13 HB2 -0.21 0.05 0.06 -0.04 2.28 2.14 1denA13 PRO 13 HB3 -0.19 0.02 0.19 -0.04 2.02 2.00 1denA13 PRO 13 HG2 -0.32 0.11 0.02 -0.04 2.03 1.80 1denA13 PRO 13 HG3 -0.58 0.07 0.02 -0.04 2.03 1.50 1denA13 PRO 13 HD2 -0.24 0.22 -0.05 -0.04 3.68 3.58 1denA13 PRO 13 HD3 -0.48 -0.01 -0.39 -0.04 3.65 2.73 1denA13 GLY 14 H -0.19 0.08 -0.24 -0.55 8.43 7.53 1denA13 GLY 14 HA2 -0.14 -0.00 0.20 -0.51 4.01 3.55 1denA13 GLY 14 HA3 -0.26 0.24 0.32 -0.51 4.01 3.81 1denA13 ARG 15 H -0.10 0.11 0.02 -0.55 8.46 7.94 1denA13 ARG 15 HA -0.08 0.01 0.36 -0.75 4.34 3.87 1denA13 ARG 15 HB2 -0.06 -0.06 0.11 -0.04 1.90 1.85 1denA13 ARG 15 HB3 -0.05 0.03 0.17 -0.04 1.80 1.92 1denA13 ARG 15 HG2 -0.04 -0.02 -0.00 -0.04 1.67 1.57 1denA13 ARG 15 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 1denA13 ARG 15 HD2 -0.02 0.08 -0.31 -0.04 3.22 2.93 1denA13 ARG 15 HD3 -0.02 -0.02 -0.08 -0.04 3.22 3.06 1denA13 CYS 16 H -0.05 0.15 0.11 -0.55 8.50 8.16 1denA13 CYS 16 HA 0.02 0.07 0.58 -0.75 4.58 4.49 1denA13 CYS 16 HB2 -0.06 0.16 -0.59 -0.04 2.97 2.45 1denA13 CYS 16 HB3 0.06 -0.01 -0.22 -0.04 2.97 2.76 1denA13 TYR 17 H 0.11 0.45 0.05 -0.55 8.29 8.34 1denA13 TYR 17 HA -0.02 0.07 0.56 -0.75 4.56 4.42 1denA13 TYR 17 HB2 0.02 0.03 0.15 -0.04 3.06 3.22 1denA13 TYR 17 HB3 -0.00 0.12 -0.05 -0.04 2.98 3.01 1denA13 TYR 17 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.03 1denA13 TYR 17 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 1denA13 GLN 18 H -0.65 0.13 0.06 -0.55 8.47 7.46 1denA13 GLN 18 HA -0.10 0.07 0.57 -0.75 4.36 4.15 1denA13 GLN 18 HB2 -0.01 0.19 0.03 -0.04 2.15 2.31 1denA13 GLN 18 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 1denA13 GLN 18 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.32 1denA13 GLN 18 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 1denA13 GLN 18 HE21 0.03 -0.00 -0.07 -0.04 6.97 6.89 1denA13 GLN 18 HE22 0.02 0.00 -0.12 -0.04 7.69 7.56 1denA13 LYS 19 H 0.12 0.35 0.19 -0.55 8.42 8.52 1denA13 LYS 19 HA -0.00 0.13 0.63 -0.75 4.32 4.33 1denA13 LYS 19 HB2 -0.47 0.03 -0.43 -0.04 1.87 0.96 1denA13 LYS 19 HB3 0.11 -0.03 -0.13 -0.04 1.79 1.70 1denA13 LYS 19 HG2 0.27 -0.02 -0.03 -0.04 1.46 1.64 1denA13 LYS 19 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.44 1denA13 LYS 19 HD2 0.05 -0.01 0.18 -0.04 1.69 1.88 1denA13 LYS 19 HD3 0.17 0.08 0.13 -0.04 1.68 2.02 1denA13 LYS 19 HE2 0.10 -0.00 0.05 -0.04 2.99 3.10 1denA13 LYS 19 HE3 0.19 -0.01 0.02 -0.04 2.99 3.15 1denA13 ILE 20 H 0.24 0.15 0.11 -0.55 8.25 8.20 1denA13 ILE 20 HA -0.18 0.27 0.83 -0.75 4.18 4.34 1denA13 ILE 20 HB -1.23 -0.10 0.10 -0.04 1.89 0.63 1denA13 ILE 20 HG12 -0.70 -0.13 -0.44 -0.04 1.49 0.18 1denA13 ILE 20 HG13 -1.98 -0.02 -0.10 -0.04 1.21 -0.93 1denA13 ILE 20 HG23 -0.54 0.01 -0.03 -0.04 0.93 0.33 1denA13 ILE 20 HD13 -0.32 0.06 -0.07 -0.04 0.88 0.50 1denA13 PRO 21 HA 0.11 -0.07 0.71 -0.51 4.44 4.68 1denA13 PRO 21 HB2 -0.04 0.06 -0.04 -0.04 2.28 2.22 1denA13 PRO 21 HB3 0.04 -0.04 0.09 -0.04 2.02 2.06 1denA13 PRO 21 HG2 -0.02 0.06 0.07 -0.04 2.03 2.09 1denA13 PRO 21 HG3 0.01 0.05 -0.00 -0.04 2.03 2.04 1denA13 PRO 21 HD2 -0.03 0.26 -0.08 -0.04 3.68 3.79 1denA13 PRO 21 HD3 0.04 0.00 -0.14 -0.04 3.65 3.51 1denA13 ALA 22 H 0.06 0.55 0.49 -0.55 8.40 8.95 1denA13 ALA 22 HA -0.21 0.07 0.55 -0.75 4.34 4.00 1denA13 ALA 22 HB3 -0.17 0.02 -0.07 -0.04 1.41 1.15 1denA13 PHE 23 H 0.04 0.50 0.35 -0.55 8.34 8.68 1denA13 PHE 23 HA 0.08 0.09 0.76 -0.75 4.62 4.80 1denA13 PHE 23 HB2 -0.01 -0.09 -0.05 -0.04 3.15 2.96 1denA13 PHE 23 HB3 0.04 -0.01 -0.31 -0.04 3.06 2.75 1denA13 PHE 23 HD2 0.02 0.10 -0.10 -0.04 7.28 7.27 1denA13 PHE 23 HE2 0.02 0.03 0.04 -0.04 7.38 7.43 1denA13 PHE 23 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.28 1denA13 TYR 24 H 0.29 0.82 0.34 -0.55 8.29 9.19 1denA13 TYR 24 HA 0.14 0.27 0.71 -0.75 4.56 4.93 1denA13 TYR 24 HB2 -0.11 -0.04 -0.10 -0.04 3.06 2.77 1denA13 TYR 24 HB3 0.11 -0.08 0.00 -0.04 2.98 2.97 1denA13 TYR 24 HD2 -0.59 -0.05 -0.28 -0.04 7.15 6.20 1denA13 TYR 24 HE2 -0.21 -0.02 -0.23 -0.04 6.85 6.35 1denA13 TYR 25 H 0.39 0.18 0.11 -0.55 8.29 8.42 1denA13 TYR 25 HA 0.11 0.04 0.21 -0.75 4.56 4.16 1denA13 TYR 25 HB2 0.06 -0.01 0.02 -0.04 3.06 3.09 1denA13 TYR 25 HB3 0.15 -0.01 0.15 -0.04 2.98 3.23 1denA13 TYR 25 HD2 0.07 0.06 -0.11 -0.04 7.15 7.13 1denA13 TYR 25 HE2 0.03 0.07 -0.03 -0.04 6.85 6.87 1denA13 ASN 26 H 0.30 0.53 0.45 -0.55 8.53 9.27 1denA13 ASN 26 HA 0.08 0.14 0.84 -0.75 4.76 5.06 1denA13 ASN 26 HB2 0.16 0.11 0.30 -0.04 2.88 3.40 1denA13 ASN 26 HB3 0.08 -0.17 0.17 -0.04 2.79 2.83 1denA13 ASN 26 HD21 0.26 0.00 -0.18 -0.04 7.03 7.07 1denA13 ASN 26 HD22 0.18 0.03 -0.06 -0.04 7.74 7.85 1denA13 GLN 27 H -0.16 0.29 0.12 -0.55 8.47 8.17 1denA13 GLN 27 HA -0.48 0.11 0.44 -0.75 4.36 3.67 1denA13 GLN 27 HB2 -0.19 -0.00 0.18 -0.04 2.15 2.10 1denA13 GLN 27 HB3 -0.25 0.06 0.18 -0.04 2.02 1.97 1denA13 GLN 27 HG2 -1.88 0.01 -0.08 -0.04 2.40 0.41 1denA13 GLN 27 HG3 -0.50 0.08 -0.00 -0.04 2.39 1.93 1denA13 GLN 27 HE21 -0.12 -0.03 0.05 -0.04 6.97 6.83 1denA13 GLN 27 HE22 0.07 0.03 0.07 -0.04 7.69 7.82 1denA13 LYS 28 H -0.03 0.09 -0.51 -0.55 8.42 7.42 1denA13 LYS 28 HA -0.02 0.18 0.60 -0.75 4.32 4.34 1denA13 LYS 28 HB2 -0.00 -0.09 -0.05 -0.04 1.87 1.69 1denA13 LYS 28 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 1denA13 LYS 28 HG2 -0.04 0.13 -0.01 -0.04 1.46 1.50 1denA13 LYS 28 HG3 -0.05 -0.13 -0.50 -0.04 1.46 0.73 1denA13 LYS 28 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.52 1denA13 LYS 28 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1denA13 LYS 28 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1denA13 LYS 28 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 1denA13 LYS 29 H 0.03 -0.09 0.10 -0.55 8.42 7.90 1denA13 LYS 29 HA 0.04 0.15 0.62 -0.75 4.32 4.38 1denA13 LYS 29 HB2 0.06 -0.03 0.09 -0.04 1.87 1.95 1denA13 LYS 29 HB3 0.09 -0.00 0.19 -0.04 1.79 2.03 1denA13 LYS 29 HG2 0.08 0.02 -0.46 -0.04 1.46 1.05 1denA13 LYS 29 HG3 0.05 0.05 -0.04 -0.04 1.46 1.48 1denA13 LYS 29 HD2 0.07 0.02 -0.09 -0.04 1.69 1.65 1denA13 LYS 29 HD3 0.06 0.00 -0.03 -0.04 1.68 1.68 1denA13 LYS 29 HE2 0.11 -0.01 -0.03 -0.04 2.99 3.01 1denA13 LYS 29 HE3 0.11 -0.04 0.01 -0.04 2.99 3.03 1denA13 LYS 30 H 0.11 0.26 0.25 -0.55 8.42 8.49 1denA13 LYS 30 HA 0.34 -0.00 0.34 -0.75 4.32 4.24 1denA13 LYS 30 HB2 0.07 0.18 -0.59 -0.04 1.87 1.49 1denA13 LYS 30 HB3 0.08 0.02 0.15 -0.04 1.79 2.00 1denA13 LYS 30 HG2 0.23 -0.02 -0.06 -0.04 1.46 1.57 1denA13 LYS 30 HG3 0.08 -0.00 -0.33 -0.04 1.46 1.17 1denA13 LYS 30 HD2 0.09 0.01 -0.08 -0.04 1.69 1.66 1denA13 LYS 30 HD3 0.06 0.02 -0.08 -0.04 1.68 1.64 1denA13 LYS 30 HE2 0.08 0.00 -0.03 -0.04 2.99 3.00 1denA13 LYS 30 HE3 0.18 0.01 -0.05 -0.04 2.99 3.08 1denA13 GLN 31 H 0.25 0.25 0.16 -0.55 8.47 8.58 1denA13 GLN 31 HA -0.00 0.06 0.31 -0.75 4.36 3.97 1denA13 GLN 31 HB2 0.02 0.26 0.11 -0.04 2.15 2.51 1denA13 GLN 31 HB3 0.07 -0.05 -0.27 -0.04 2.02 1.72 1denA13 GLN 31 HG2 0.03 0.10 -0.21 -0.04 2.40 2.27 1denA13 GLN 31 HG3 -0.04 -0.06 0.06 -0.04 2.39 2.32 1denA13 GLN 31 HE21 0.06 -0.06 -0.13 -0.04 6.97 6.80 1denA13 GLN 31 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 1denA13 CYS 32 H -0.02 0.20 0.06 -0.55 8.50 8.19 1denA13 CYS 32 HA 0.19 0.09 0.43 -0.75 4.58 4.53 1denA13 CYS 32 HB2 -0.09 -0.01 0.07 -0.04 2.97 2.90 1denA13 CYS 32 HB3 -0.05 -0.02 0.09 -0.04 2.97 2.94 1denA13 GLU 33 H 0.28 0.47 0.43 -0.55 8.60 9.23 1denA13 GLU 33 HA 0.26 0.12 0.65 -0.75 4.29 4.57 1denA13 GLU 33 HB2 0.18 -0.01 0.11 -0.04 2.09 2.33 1denA13 GLU 33 HB3 0.26 0.02 0.06 -0.04 1.99 2.28 1denA13 GLU 33 HG2 0.19 0.21 -0.23 -0.04 2.34 2.48 1denA13 GLU 33 HG3 0.16 -0.02 0.08 -0.04 2.34 2.53 1denA13 GLY 34 H 0.24 0.14 0.16 -0.55 8.43 8.42 1denA13 GLY 34 HA2 -0.29 0.06 0.41 -0.51 4.01 3.68 1denA13 GLY 34 HA3 -0.32 0.04 0.23 -0.51 4.01 3.45 1denA13 PHE 35 H 0.05 0.74 0.34 -0.55 8.34 8.92 1denA13 PHE 35 HA -0.00 0.13 0.82 -0.75 4.62 4.81 1denA13 PHE 35 HB2 0.01 0.01 -0.04 -0.04 3.15 3.08 1denA13 PHE 35 HB3 0.09 0.00 -0.30 -0.04 3.06 2.82 1denA13 PHE 35 HD2 -0.03 0.01 -0.50 -0.04 7.28 6.71 1denA13 PHE 35 HE2 -0.27 -0.05 -0.21 -0.04 7.38 6.81 1denA13 PHE 35 HZ -0.76 -0.08 -0.11 -0.04 7.32 6.33 1denA13 THR 36 H 0.16 0.18 0.11 -0.55 8.28 8.18 1denA13 THR 36 HA 0.18 0.04 0.80 -0.75 4.39 4.65 1denA13 THR 36 HB 0.05 0.01 0.07 -0.04 4.32 4.41 1denA13 THR 36 HG23 0.07 0.02 -0.16 -0.04 1.22 1.11 1denA13 TRP 37 H 0.36 0.19 -0.13 -0.55 7.97 7.85 1denA13 TRP 37 HA 0.11 0.03 0.51 -0.75 4.62 4.52 1denA13 TRP 37 HB2 0.17 0.18 0.06 -0.04 3.23 3.60 1denA13 TRP 37 HB3 0.04 -0.20 0.09 -0.04 3.23 3.11 1denA13 TRP 37 HD1 0.17 -0.02 -0.07 -0.04 7.22 7.25 1denA13 TRP 37 HE1 0.10 0.06 -0.07 -0.04 10.20 10.24 1denA13 TRP 37 HE3 -0.16 -0.27 -0.29 -0.04 7.59 6.82 1denA13 TRP 37 HZ2 0.05 0.08 -0.02 -0.04 7.44 7.51 1denA13 TRP 37 HZ3 -0.17 0.06 -0.15 -0.04 7.13 6.82 1denA13 TRP 37 HH2 0.08 0.06 -0.02 -0.04 7.19 7.27 1denA13 SER 38 H -0.25 0.06 0.19 -0.55 8.46 7.90 1denA13 SER 38 HA -0.14 0.10 0.44 -0.75 4.49 4.13 1denA13 SER 38 HB2 -0.25 -0.11 -0.24 -0.04 3.95 3.31 1denA13 SER 38 HB3 -0.16 0.01 -0.03 -0.04 3.93 3.72 1denA13 GLY 39 H -1.29 0.21 0.03 -0.55 8.43 6.84 1denA13 GLY 39 HA2 -3.35 -0.05 0.32 -0.51 4.01 0.42 1denA13 GLY 39 HA3 -1.10 0.09 0.49 -0.51 4.01 2.97 1denA13 CYS 40 H -0.50 0.10 0.09 -0.55 8.50 7.64 1denA13 CYS 40 HA -0.06 0.02 0.26 -0.75 4.58 4.05 1denA13 CYS 40 HB2 -0.08 0.16 -0.04 -0.04 2.97 2.97 1denA13 CYS 40 HB3 -0.03 0.01 0.09 -0.04 2.97 3.00 1denA13 GLY 41 H -0.30 -0.03 -0.32 -0.55 8.43 7.24 1denA13 GLY 41 HA2 -0.10 0.10 0.60 -0.51 4.01 4.10 1denA13 GLY 41 HA3 -0.16 0.09 0.08 -0.51 4.01 3.51 1denA13 GLY 42 H 0.02 0.12 0.15 -0.55 8.43 8.18 1denA13 GLY 42 HA2 0.05 0.13 0.57 -0.51 4.01 4.26 1denA13 GLY 42 HA3 0.04 0.03 0.28 -0.51 4.01 3.85 1denA13 ASN 43 H 0.13 0.06 0.17 -0.55 8.53 8.35 1denA13 ASN 43 HA 0.18 0.07 0.38 -0.75 4.76 4.63 1denA13 ASN 43 HB2 0.46 -0.12 0.01 -0.04 2.88 3.19 1denA13 ASN 43 HB3 0.29 0.21 0.14 -0.04 2.79 3.39 1denA13 ASN 43 HD21 0.57 0.02 -0.06 -0.04 7.03 7.51 1denA13 ASN 43 HD22 0.47 0.05 -0.18 -0.04 7.74 8.04 1denA13 SER 44 H 0.24 -0.15 0.25 -0.55 8.46 8.26 1denA13 SER 44 HA 0.09 0.13 0.54 -0.75 4.49 4.50 1denA13 SER 44 HB2 0.07 -0.01 0.03 -0.04 3.95 4.00 1denA13 SER 44 HB3 0.02 -0.00 0.15 -0.04 3.93 4.05 1denA13 ASN 45 H 0.23 -0.11 0.19 -0.55 8.53 8.30 1denA13 ASN 45 HA 0.15 0.12 0.33 -0.75 4.76 4.61 1denA13 ASN 45 HB2 0.25 0.17 0.20 -0.04 2.88 3.45 1denA13 ASN 45 HB3 0.44 -0.01 0.15 -0.04 2.79 3.33 1denA13 ASN 45 HD21 0.37 0.03 -0.02 -0.04 7.03 7.37 1denA13 ASN 45 HD22 0.42 -0.01 0.11 -0.04 7.74 8.22 1denA13 ARG 46 H -0.35 0.54 -0.76 -0.55 8.46 7.34 1denA13 ARG 46 HA -1.44 0.17 0.44 -0.75 4.34 2.76 1denA13 ARG 46 HB2 -0.29 -0.09 -0.13 -0.04 1.90 1.35 1denA13 ARG 46 HB3 -0.39 0.06 0.08 -0.04 1.80 1.51 1denA13 ARG 46 HG2 -0.37 -0.03 -0.23 -0.04 1.67 0.99 1denA13 ARG 46 HG3 -0.42 0.04 -0.10 -0.04 1.67 1.15 1denA13 ARG 46 HD2 -0.28 -0.01 -0.05 -0.04 3.22 2.84 1denA13 ARG 46 HD3 -0.33 0.02 -0.09 -0.04 3.22 2.78 1denA13 PHE 47 H -0.33 0.84 0.34 -0.55 8.34 8.64 1denA13 PHE 47 HA -0.13 0.09 0.75 -0.75 4.62 4.57 1denA13 PHE 47 HB2 -0.13 0.13 -0.09 -0.04 3.15 3.02 1denA13 PHE 47 HB3 -0.09 -0.28 -0.11 -0.04 3.06 2.53 1denA13 PHE 47 HD2 -0.12 -0.03 -0.30 -0.04 7.28 6.79 1denA13 PHE 47 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.17 1denA13 PHE 47 HZ -0.06 0.01 -0.04 -0.04 7.32 7.19 1denA13 LYS 48 H 0.09 0.12 0.14 -0.55 8.42 8.22 1denA13 LYS 48 HA 0.19 0.18 0.64 -0.75 4.32 4.57 1denA13 LYS 48 HB2 0.03 -0.08 0.19 -0.04 1.87 1.96 1denA13 LYS 48 HB3 0.04 0.08 0.02 -0.04 1.79 1.89 1denA13 LYS 48 HG2 -0.01 0.08 -0.02 -0.04 1.46 1.47 1denA13 LYS 48 HG3 -0.06 -0.01 -0.05 -0.04 1.46 1.30 1denA13 LYS 48 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1denA13 LYS 48 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1denA13 LYS 48 HE2 -0.07 0.04 -0.02 -0.04 2.99 2.89 1denA13 LYS 48 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.84 1denA13 THR 49 H 0.02 0.05 0.13 -0.55 8.28 7.93 1denA13 THR 49 HA -0.11 0.30 0.65 -0.75 4.39 4.48 1denA13 THR 49 HB -0.07 0.04 0.18 -0.04 4.32 4.42 1denA13 THR 49 HG23 -0.02 0.04 0.01 -0.04 1.22 1.21 1denA13 ILE 50 H -0.14 0.04 -0.28 -0.55 8.25 7.33 1denA13 ILE 50 HA -0.24 0.01 0.27 -0.75 4.18 3.47 1denA13 ILE 50 HB -0.28 0.25 0.23 -0.04 1.89 2.05 1denA13 ILE 50 HG12 -1.08 0.05 -0.08 -0.04 1.49 0.34 1denA13 ILE 50 HG13 -1.06 -0.01 -0.48 -0.04 1.21 -0.39 1denA13 ILE 50 HG23 -0.17 -0.02 0.02 -0.04 0.93 0.72 1denA13 ILE 50 HD13 -0.55 0.03 -0.03 -0.04 0.88 0.28 1denA13 GLU 51 H -0.15 0.15 -0.74 -0.55 8.60 7.32 1denA13 GLU 51 HA -0.14 0.18 0.50 -0.75 4.29 4.08 1denA13 GLU 51 HB2 -0.09 -0.11 0.08 -0.04 2.09 1.93 1denA13 GLU 51 HB3 -0.09 0.11 0.01 -0.04 1.99 1.98 1denA13 GLU 51 HG2 -0.10 0.02 0.03 -0.04 2.34 2.26 1denA13 GLU 51 HG3 -0.11 0.17 0.11 -0.04 2.34 2.47 1denA13 GLU 52 H -0.10 -0.02 -0.12 -0.55 8.60 7.80 1denA13 GLU 52 HA -0.08 0.21 0.31 -0.75 4.29 3.97 1denA13 GLU 52 HB2 -0.01 -0.10 0.09 -0.04 2.09 2.03 1denA13 GLU 52 HB3 0.13 -0.08 -0.05 -0.04 1.99 1.95 1denA13 GLU 52 HG2 0.01 0.08 0.05 -0.04 2.34 2.44 1denA13 GLU 52 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 1denA13 CYS 53 H -0.31 -0.13 -0.84 -0.55 8.50 6.68 1denA13 CYS 53 HA -2.33 0.13 0.41 -0.75 4.58 2.04 1denA13 CYS 53 HB2 -0.27 -0.20 -0.05 -0.04 2.97 2.41 1denA13 CYS 53 HB3 -0.33 0.19 0.06 -0.04 2.97 2.85 1denA13 ARG 54 H -0.32 0.44 -0.04 -0.55 8.46 7.99 1denA13 ARG 54 HA -0.36 -0.06 0.24 -0.75 4.34 3.40 1denA13 ARG 54 HB2 -0.17 0.12 0.07 -0.04 1.90 1.88 1denA13 ARG 54 HB3 -0.18 0.02 0.02 -0.04 1.80 1.62 1denA13 ARG 54 HG2 -0.17 0.10 0.11 -0.04 1.67 1.67 1denA13 ARG 54 HG3 -0.12 0.04 0.00 -0.04 1.67 1.55 1denA13 ARG 54 HD2 -0.09 0.09 -0.15 -0.04 3.22 3.03 1denA13 ARG 54 HD3 -0.21 0.05 -0.13 -0.04 3.22 2.89 1denA13 ARG 55 H -0.24 0.25 -0.41 -0.55 8.46 7.51 1denA13 ARG 55 HA -0.11 0.12 0.35 -0.75 4.34 3.95 1denA13 ARG 55 HB2 -0.13 0.07 0.08 -0.04 1.90 1.88 1denA13 ARG 55 HB3 -0.07 0.07 -0.04 -0.04 1.80 1.72 1denA13 ARG 55 HG2 -0.08 0.06 -0.02 -0.04 1.67 1.58 1denA13 ARG 55 HG3 -0.11 -0.02 -0.16 -0.04 1.67 1.34 1denA13 ARG 55 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 1denA13 ARG 55 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.19 1denA13 THR 56 H -0.28 0.15 -0.23 -0.55 8.28 7.38 1denA13 THR 56 HA -0.05 0.25 0.56 -0.75 4.39 4.40 1denA13 THR 56 HB -0.18 0.02 0.15 -0.04 4.32 4.27 1denA13 THR 56 HG23 0.12 -0.04 -0.08 -0.04 1.22 1.18 1denA13 CYS 57 H -0.36 0.52 0.10 -0.55 8.50 8.22 1denA13 CYS 57 HA -0.13 0.02 0.55 -0.75 4.58 4.26 1denA13 CYS 57 HB2 -0.59 -0.01 -0.23 -0.04 2.97 2.10 1denA13 CYS 57 HB3 -1.06 -0.05 -0.06 -0.04 2.97 1.75 1denA13 ILE 58 H -0.26 0.32 -0.22 -0.55 8.25 7.54 1denA13 ILE 58 HA -0.10 0.04 0.75 -0.75 4.18 4.12 1denA13 ILE 58 HB -0.14 0.23 -0.00 -0.04 1.89 1.94 1denA13 ILE 58 HG12 -0.35 -0.15 -0.11 -0.04 1.49 0.83 1denA13 ILE 58 HG13 -0.14 -0.02 -0.07 -0.04 1.21 0.93 1denA13 ILE 58 HG23 -0.04 -0.03 0.00 -0.04 0.93 0.82 1denA13 ILE 58 HD13 -0.20 0.01 -0.21 -0.04 0.88 0.44 1denA13 ARG 59 H -0.04 -0.06 0.02 -0.55 8.46 7.83 1denA13 ARG 59 HA -0.03 0.23 0.52 -0.75 4.34 4.31 1denA13 ARG 59 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.97 1denA13 ARG 59 HB3 -0.01 -0.15 0.19 -0.04 1.80 1.79 1denA13 ARG 59 HG2 -0.01 -0.09 0.10 -0.04 1.67 1.63 1denA13 ARG 59 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 1denA13 ARG 59 HD2 -0.02 0.29 -0.15 -0.04 3.22 3.30 1denA13 ARG 59 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1denA13 LYS 60 H -0.02 -0.05 0.02 -0.55 8.42 7.81 1denA13 LYS 60 HA -0.04 0.21 0.39 -0.75 4.32 4.12 1denA13 LYS 60 HB2 -0.03 0.37 -0.29 -0.04 1.87 1.88 1denA13 LYS 60 HB3 -0.02 -0.11 -0.06 -0.04 1.79 1.56 1denA13 LYS 60 HG2 -0.02 -0.09 0.02 -0.04 1.46 1.33 1denA13 LYS 60 HG3 -0.03 0.08 0.03 -0.04 1.46 1.50 1denA13 LYS 60 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 1denA13 LYS 60 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.56 1denA13 LYS 60 HE2 -0.01 -0.09 -0.02 -0.04 2.99 2.82 1denA13 LYS 60 HE3 -0.02 0.20 -0.02 -0.04 2.99 3.11