============================================================================= 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 1.071 -4.753 7.878 -99.200 -91.000 TYR 17 0.840 18.083 1.419 5.409 -99.200 -91.000 PHE 23 1.000 -0.710 8.460 -1.195 -99.200 -91.000 TYR 24 0.840 -1.093 1.464 5.091 -99.200 -91.000 TYR 25 0.840 -8.763 0.110 2.993 -99.200 -91.000 PHE 35 1.000 3.475 1.362 0.602 -99.200 -91.000 TRP 37 1.040 8.269 -0.799 -2.977 -99.200 -91.000 TRP6 37 1.020 10.319 -0.815 -4.226 -99.200 -91.000 PHE 47 1.000 -3.661 -0.206 -4.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA1 GLN 1 HA 0.00 -0.07 0.19 -0.75 4.36 3.72 1denA1 GLN 1 HB2 -0.01 -0.02 -0.00 -0.04 2.15 2.08 1denA1 GLN 1 HB3 -0.00 0.06 -0.03 -0.04 2.02 2.01 1denA1 GLN 1 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.33 1denA1 GLN 1 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.35 1denA1 GLN 1 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 1denA1 GLN 1 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1denA1 PRO 2 HA 0.01 0.07 0.42 -0.51 4.44 4.43 1denA1 PRO 2 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 1denA1 PRO 2 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1denA1 PRO 2 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 1denA1 PRO 2 HG3 0.01 -0.02 0.04 -0.04 2.03 2.02 1denA1 PRO 2 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 1denA1 PRO 2 HD3 0.01 0.10 0.13 -0.04 3.65 3.84 1denA1 LEU 3 H 0.02 0.05 0.10 -0.55 8.37 7.99 1denA1 LEU 3 HA -0.03 0.13 0.49 -0.75 4.35 4.19 1denA1 LEU 3 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.59 1denA1 LEU 3 HB3 -0.06 0.04 0.18 -0.04 1.64 1.76 1denA1 LEU 3 HG -0.09 0.16 -0.08 -0.04 1.64 1.59 1denA1 LEU 3 HD13 -0.08 0.02 -0.45 -0.04 0.93 0.38 1denA1 LEU 3 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1denA1 ARG 4 H -0.00 0.24 0.15 -0.55 8.46 8.29 1denA1 ARG 4 HA 0.02 0.15 0.46 -0.75 4.34 4.22 1denA1 ARG 4 HB2 0.05 -0.11 0.01 -0.04 1.90 1.82 1denA1 ARG 4 HB3 0.04 -0.07 0.16 -0.04 1.80 1.88 1denA1 ARG 4 HG2 0.00 0.16 0.16 -0.04 1.67 1.95 1denA1 ARG 4 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 1denA1 ARG 4 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1denA1 ARG 4 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1denA1 LYS 5 H 0.04 0.19 0.16 -0.55 8.42 8.26 1denA1 LYS 5 HA 0.05 0.20 0.44 -0.75 4.32 4.26 1denA1 LYS 5 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 1denA1 LYS 5 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 1denA1 LYS 5 HG2 0.03 -0.01 0.09 -0.04 1.46 1.53 1denA1 LYS 5 HG3 0.03 0.04 0.04 -0.04 1.46 1.52 1denA1 LYS 5 HD2 0.03 0.05 -0.07 -0.04 1.69 1.66 1denA1 LYS 5 HD3 0.03 0.05 -0.01 -0.04 1.68 1.70 1denA1 LYS 5 HE2 0.04 -0.06 0.00 -0.04 2.99 2.94 1denA1 LYS 5 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 1denA1 LEU 6 H 0.07 0.12 -0.15 -0.55 8.37 7.86 1denA1 LEU 6 HA 0.07 0.05 0.37 -0.75 4.35 4.09 1denA1 LEU 6 HB2 0.07 0.01 0.10 -0.04 1.64 1.79 1denA1 LEU 6 HB3 0.16 0.08 -0.07 -0.04 1.64 1.77 1denA1 LEU 6 HG 0.04 0.08 0.02 -0.04 1.64 1.74 1denA1 LEU 6 HD13 -0.03 -0.05 0.09 -0.04 0.93 0.89 1denA1 LEU 6 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 1denA1 CYS 7 H 0.10 0.29 -0.89 -0.55 8.50 7.46 1denA1 CYS 7 HA 0.21 0.06 0.65 -0.75 4.58 4.75 1denA1 CYS 7 HB2 0.05 0.22 -0.03 -0.04 2.97 3.17 1denA1 CYS 7 HB3 0.07 0.03 0.14 -0.04 2.97 3.18 1denA1 ILE 8 H 0.11 0.33 -0.17 -0.55 8.25 7.97 1denA1 ILE 8 HA 0.11 0.11 0.66 -0.75 4.18 4.31 1denA1 ILE 8 HB 0.08 -0.01 0.16 -0.04 1.89 2.07 1denA1 ILE 8 HG12 0.07 0.03 -0.01 -0.04 1.49 1.54 1denA1 ILE 8 HG13 0.07 0.03 -0.06 -0.04 1.21 1.21 1denA1 ILE 8 HG23 0.10 0.02 -0.15 -0.04 0.93 0.86 1denA1 ILE 8 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 1denA1 LEU 9 H 0.10 0.07 0.02 -0.55 8.37 8.02 1denA1 LEU 9 HA 0.08 0.14 0.55 -0.75 4.35 4.36 1denA1 LEU 9 HB2 0.07 -0.10 0.04 -0.04 1.64 1.61 1denA1 LEU 9 HB3 0.06 0.02 0.17 -0.04 1.64 1.85 1denA1 LEU 9 HG 0.06 0.02 -0.10 -0.04 1.64 1.59 1denA1 LEU 9 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.89 1denA1 LEU 9 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1denA1 HIS 10 H 0.12 -0.04 -0.68 -0.55 8.41 7.26 1denA1 HIS 10 HA 0.04 -0.00 0.22 -0.75 4.63 4.13 1denA1 HIS 10 HB2 0.02 0.05 -0.17 -0.04 3.26 3.12 1denA1 HIS 10 HB3 0.00 0.14 0.14 -0.04 3.20 3.45 1denA1 HIS 10 HD2 -0.04 -0.03 -0.53 -0.04 6.97 6.34 1denA1 HIS 10 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1denA1 ARG 11 H -0.49 0.14 -0.02 -0.55 8.46 7.53 1denA1 ARG 11 HA -0.08 0.09 0.26 -0.75 4.34 3.86 1denA1 ARG 11 HB2 -0.65 0.11 -0.07 -0.04 1.90 1.25 1denA1 ARG 11 HB3 -0.43 -0.03 0.04 -0.04 1.80 1.33 1denA1 ARG 11 HG2 -0.23 -0.00 0.02 -0.04 1.67 1.42 1denA1 ARG 11 HG3 -1.24 0.02 -0.05 -0.04 1.67 0.36 1denA1 ARG 11 HD2 -1.19 -0.02 0.03 -0.04 3.22 2.00 1denA1 ARG 11 HD3 -0.88 -0.01 0.04 -0.04 3.22 2.33 1denA1 ASN 12 H 0.10 0.28 0.18 -0.55 8.53 8.55 1denA1 ASN 12 HA 0.09 0.17 0.70 -0.75 4.76 4.97 1denA1 ASN 12 HB2 0.07 -0.10 0.21 -0.04 2.88 3.01 1denA1 ASN 12 HB3 0.02 -0.08 0.02 -0.04 2.79 2.71 1denA1 ASN 12 HD21 0.16 0.42 -0.05 -0.04 7.03 7.52 1denA1 ASN 12 HD22 0.10 -0.01 -0.05 -0.04 7.74 7.74 1denA1 PRO 13 HA -0.00 0.17 0.46 -0.51 4.44 4.55 1denA1 PRO 13 HB2 -0.17 -0.12 0.09 -0.04 2.28 2.05 1denA1 PRO 13 HB3 -0.07 0.18 0.05 -0.04 2.02 2.14 1denA1 PRO 13 HG2 -0.10 -0.00 0.15 -0.04 2.03 2.04 1denA1 PRO 13 HG3 -0.04 0.11 0.09 -0.04 2.03 2.14 1denA1 PRO 13 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 1denA1 PRO 13 HD3 0.11 0.29 -0.06 -0.04 3.65 3.95 1denA1 GLY 14 H -0.13 0.18 -0.05 -0.55 8.43 7.88 1denA1 GLY 14 HA2 -0.15 0.06 0.18 -0.51 4.01 3.58 1denA1 GLY 14 HA3 -0.29 0.09 0.42 -0.51 4.01 3.72 1denA1 ARG 15 H -0.14 0.21 0.02 -0.55 8.46 8.00 1denA1 ARG 15 HA -0.17 0.11 0.71 -0.75 4.34 4.24 1denA1 ARG 15 HB2 -0.07 0.04 0.21 -0.04 1.90 2.04 1denA1 ARG 15 HB3 -0.06 0.06 0.10 -0.04 1.80 1.86 1denA1 ARG 15 HG2 -0.10 0.04 -0.02 -0.04 1.67 1.55 1denA1 ARG 15 HG3 -0.09 -0.09 -0.03 -0.04 1.67 1.42 1denA1 ARG 15 HD2 -0.05 0.02 0.04 -0.04 3.22 3.19 1denA1 ARG 15 HD3 -0.04 0.03 0.02 -0.04 3.22 3.19 1denA1 CYS 16 H -0.19 0.03 -0.13 -0.55 8.50 7.66 1denA1 CYS 16 HA 0.03 0.19 0.41 -0.75 4.58 4.46 1denA1 CYS 16 HB2 -0.14 0.12 -0.56 -0.04 2.97 2.35 1denA1 CYS 16 HB3 -0.17 -0.28 -0.31 -0.04 2.97 2.17 1denA1 TYR 17 H -0.19 -0.18 -0.01 -0.55 8.29 7.36 1denA1 TYR 17 HA -0.03 -0.11 0.36 -0.75 4.56 4.02 1denA1 TYR 17 HB2 -0.02 0.20 -0.11 -0.04 3.06 3.09 1denA1 TYR 17 HB3 -0.01 0.06 -0.02 -0.04 2.98 2.98 1denA1 TYR 17 HD2 -0.02 0.01 -0.17 -0.04 7.15 6.93 1denA1 TYR 17 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 1denA1 GLN 18 H 0.00 -0.11 0.06 -0.55 8.47 7.88 1denA1 GLN 18 HA 0.06 0.06 0.36 -0.75 4.36 4.08 1denA1 GLN 18 HB2 0.04 -0.08 0.07 -0.04 2.15 2.14 1denA1 GLN 18 HB3 0.08 0.01 -0.01 -0.04 2.02 2.06 1denA1 GLN 18 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.26 1denA1 GLN 18 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.28 1denA1 GLN 18 HE21 0.01 -0.08 -0.22 -0.04 6.97 6.64 1denA1 GLN 18 HE22 0.02 0.02 -0.14 -0.04 7.69 7.54 1denA1 LYS 19 H 0.21 0.25 0.21 -0.55 8.42 8.53 1denA1 LYS 19 HA 0.08 0.05 0.61 -0.75 4.32 4.31 1denA1 LYS 19 HB2 0.21 0.29 -0.19 -0.04 1.87 2.14 1denA1 LYS 19 HB3 0.58 -0.12 -0.29 -0.04 1.79 1.91 1denA1 LYS 19 HG2 0.24 0.01 0.02 -0.04 1.46 1.69 1denA1 LYS 19 HG3 0.11 -0.07 -0.04 -0.04 1.46 1.42 1denA1 LYS 19 HD2 0.05 -0.06 0.19 -0.04 1.69 1.83 1denA1 LYS 19 HD3 0.09 0.14 0.18 -0.04 1.68 2.04 1denA1 LYS 19 HE2 0.08 0.01 0.05 -0.04 2.99 3.09 1denA1 LYS 19 HE3 0.04 -0.05 0.05 -0.04 2.99 2.99 1denA1 ILE 20 H 0.13 0.10 0.00 -0.55 8.25 7.93 1denA1 ILE 20 HA -0.21 0.22 0.65 -0.75 4.18 4.08 1denA1 ILE 20 HB -1.28 -0.10 0.06 -0.04 1.89 0.53 1denA1 ILE 20 HG12 -0.57 0.11 -0.12 -0.04 1.49 0.87 1denA1 ILE 20 HG13 -1.16 -0.06 -0.49 -0.04 1.21 -0.54 1denA1 ILE 20 HG23 -0.47 0.01 -0.07 -0.04 0.93 0.36 1denA1 ILE 20 HD13 -1.54 -0.01 -0.09 -0.04 0.88 -0.79 1denA1 PRO 21 HA -0.20 -0.11 0.69 -0.51 4.44 4.31 1denA1 PRO 21 HB2 -0.10 0.08 0.02 -0.04 2.28 2.24 1denA1 PRO 21 HB3 -0.10 -0.02 0.11 -0.04 2.02 1.96 1denA1 PRO 21 HG2 -0.04 0.07 0.04 -0.04 2.03 2.05 1denA1 PRO 21 HG3 -0.04 0.00 0.02 -0.04 2.03 1.97 1denA1 PRO 21 HD2 -0.07 0.16 0.08 -0.04 3.68 3.81 1denA1 PRO 21 HD3 -0.04 0.09 -0.21 -0.04 3.65 3.45 1denA1 ALA 22 H -0.20 0.47 0.39 -0.55 8.40 8.52 1denA1 ALA 22 HA 0.03 0.10 0.57 -0.75 4.34 4.29 1denA1 ALA 22 HB3 0.21 0.04 -0.10 -0.04 1.41 1.52 1denA1 PHE 23 H 0.58 0.38 0.29 -0.55 8.34 9.04 1denA1 PHE 23 HA 0.40 0.03 0.90 -0.75 4.62 5.21 1denA1 PHE 23 HB2 0.18 0.01 -0.17 -0.04 3.15 3.13 1denA1 PHE 23 HB3 0.11 0.00 -0.21 -0.04 3.06 2.92 1denA1 PHE 23 HD2 0.10 0.12 -0.37 -0.04 7.28 7.09 1denA1 PHE 23 HE2 0.06 0.04 -0.00 -0.04 7.38 7.43 1denA1 PHE 23 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.29 1denA1 TYR 24 H 0.29 0.85 0.31 -0.55 8.29 9.19 1denA1 TYR 24 HA 0.01 0.18 0.69 -0.75 4.56 4.69 1denA1 TYR 24 HB2 -0.37 0.00 0.10 -0.04 3.06 2.75 1denA1 TYR 24 HB3 -0.92 -0.00 -0.17 -0.04 2.98 1.85 1denA1 TYR 24 HD2 -0.05 0.06 -0.19 -0.04 7.15 6.93 1denA1 TYR 24 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.70 1denA1 TYR 25 H 0.12 0.18 0.11 -0.55 8.29 8.15 1denA1 TYR 25 HA -0.29 0.03 0.33 -0.75 4.56 3.87 1denA1 TYR 25 HB2 -0.18 -0.06 0.00 -0.04 3.06 2.78 1denA1 TYR 25 HB3 -0.08 0.07 0.20 -0.04 2.98 3.13 1denA1 TYR 25 HD2 -0.11 0.02 -0.12 -0.04 7.15 6.90 1denA1 TYR 25 HE2 -0.07 -0.03 -0.10 -0.04 6.85 6.61 1denA1 ASN 26 H -0.44 0.54 0.46 -0.55 8.53 8.55 1denA1 ASN 26 HA -0.42 0.11 0.65 -0.75 4.76 4.36 1denA1 ASN 26 HB2 -0.50 0.07 0.20 -0.04 2.88 2.61 1denA1 ASN 26 HB3 -0.24 0.04 0.34 -0.04 2.79 2.88 1denA1 ASN 26 HD21 0.01 0.03 0.06 -0.04 7.03 7.09 1denA1 ASN 26 HD22 0.04 0.05 0.02 -0.04 7.74 7.81 1denA1 GLN 27 H -0.24 0.27 0.19 -0.55 8.47 8.14 1denA1 GLN 27 HA -0.52 0.13 0.47 -0.75 4.36 3.69 1denA1 GLN 27 HB2 -0.10 -0.01 0.20 -0.04 2.15 2.19 1denA1 GLN 27 HB3 -0.14 0.05 0.21 -0.04 2.02 2.10 1denA1 GLN 27 HG2 -0.54 0.03 -0.01 -0.04 2.40 1.83 1denA1 GLN 27 HG3 -0.26 0.08 0.11 -0.04 2.39 2.28 1denA1 GLN 27 HE21 0.01 0.00 0.05 -0.04 6.97 7.00 1denA1 GLN 27 HE22 0.05 -0.01 0.06 -0.04 7.69 7.75 1denA1 LYS 28 H -0.19 0.01 -0.53 -0.55 8.42 7.16 1denA1 LYS 28 HA -0.05 0.19 0.62 -0.75 4.32 4.33 1denA1 LYS 28 HB2 -0.03 -0.08 -0.02 -0.04 1.87 1.70 1denA1 LYS 28 HB3 -0.02 0.05 0.01 -0.04 1.79 1.79 1denA1 LYS 28 HG2 -0.02 0.13 -0.02 -0.04 1.46 1.52 1denA1 LYS 28 HG3 -0.03 -0.13 -0.49 -0.04 1.46 0.77 1denA1 LYS 28 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1denA1 LYS 28 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.56 1denA1 LYS 28 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1denA1 LYS 28 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1denA1 LYS 29 H -0.11 -0.12 0.10 -0.55 8.42 7.74 1denA1 LYS 29 HA -0.03 0.15 0.60 -0.75 4.32 4.29 1denA1 LYS 29 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.88 1denA1 LYS 29 HB3 -0.10 -0.03 0.21 -0.04 1.79 1.83 1denA1 LYS 29 HG2 -0.03 0.01 -0.37 -0.04 1.46 1.03 1denA1 LYS 29 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.41 1denA1 LYS 29 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1denA1 LYS 29 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 1denA1 LYS 29 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 1denA1 LYS 29 HE3 0.01 -0.02 -0.28 -0.04 2.99 2.66 1denA1 LYS 30 H -0.15 0.20 0.24 -0.55 8.42 8.16 1denA1 LYS 30 HA 0.00 0.05 0.36 -0.75 4.32 3.97 1denA1 LYS 30 HB2 -0.00 0.15 -0.64 -0.04 1.87 1.34 1denA1 LYS 30 HB3 0.05 0.02 0.16 -0.04 1.79 1.98 1denA1 LYS 30 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.34 1denA1 LYS 30 HG3 -0.05 -0.02 -0.34 -0.04 1.46 1.02 1denA1 LYS 30 HD2 0.01 0.01 -0.08 -0.04 1.69 1.60 1denA1 LYS 30 HD3 0.07 0.02 -0.02 -0.04 1.68 1.70 1denA1 LYS 30 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 1denA1 LYS 30 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1denA1 GLN 31 H 0.04 0.27 0.21 -0.55 8.47 8.44 1denA1 GLN 31 HA 0.05 0.06 0.31 -0.75 4.36 4.03 1denA1 GLN 31 HB2 0.00 0.28 0.07 -0.04 2.15 2.46 1denA1 GLN 31 HB3 -0.00 -0.04 -0.25 -0.04 2.02 1.69 1denA1 GLN 31 HG2 -0.02 0.08 -0.03 -0.04 2.40 2.39 1denA1 GLN 31 HG3 -0.05 -0.04 0.11 -0.04 2.39 2.37 1denA1 GLN 31 HE21 0.01 -0.01 -0.10 -0.04 6.97 6.83 1denA1 GLN 31 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1denA1 CYS 32 H -0.04 0.17 0.10 -0.55 8.50 8.17 1denA1 CYS 32 HA -0.05 0.13 0.56 -0.75 4.58 4.47 1denA1 CYS 32 HB2 -0.12 -0.04 0.05 -0.04 2.97 2.82 1denA1 CYS 32 HB3 -0.11 -0.05 0.05 -0.04 2.97 2.82 1denA1 GLU 33 H -0.22 0.49 0.47 -0.55 8.60 8.79 1denA1 GLU 33 HA 0.18 0.13 0.79 -0.75 4.29 4.65 1denA1 GLU 33 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.12 1denA1 GLU 33 HB3 -0.03 0.03 0.10 -0.04 1.99 2.04 1denA1 GLU 33 HG2 0.09 0.00 0.14 -0.04 2.34 2.53 1denA1 GLU 33 HG3 0.08 -0.01 0.06 -0.04 2.34 2.43 1denA1 GLY 34 H 0.14 0.08 0.20 -0.55 8.43 8.31 1denA1 GLY 34 HA2 -0.36 0.15 0.59 -0.51 4.01 3.88 1denA1 GLY 34 HA3 -0.31 0.05 0.39 -0.51 4.01 3.63 1denA1 PHE 35 H 0.17 0.70 0.20 -0.55 8.34 8.86 1denA1 PHE 35 HA 0.00 0.11 0.63 -0.75 4.62 4.60 1denA1 PHE 35 HB2 -0.09 0.02 -0.03 -0.04 3.15 3.01 1denA1 PHE 35 HB3 0.22 0.00 -0.33 -0.04 3.06 2.92 1denA1 PHE 35 HD2 0.04 -0.03 -0.37 -0.04 7.28 6.88 1denA1 PHE 35 HE2 0.13 -0.06 -0.17 -0.04 7.38 7.24 1denA1 PHE 35 HZ 0.22 0.03 -0.15 -0.04 7.32 7.38 1denA1 THR 36 H -0.09 0.19 0.08 -0.55 8.28 7.91 1denA1 THR 36 HA -0.24 0.05 0.82 -0.75 4.39 4.27 1denA1 THR 36 HB -0.08 -0.01 0.11 -0.04 4.32 4.30 1denA1 THR 36 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 1denA1 TRP 37 H -0.22 0.21 -0.11 -0.55 7.97 7.30 1denA1 TRP 37 HA -0.36 0.05 0.43 -0.75 4.62 3.99 1denA1 TRP 37 HB2 -0.44 0.12 0.05 -0.04 3.23 2.91 1denA1 TRP 37 HB3 -0.20 -0.16 0.01 -0.04 3.23 2.83 1denA1 TRP 37 HD1 0.08 0.00 -0.04 -0.04 7.22 7.22 1denA1 TRP 37 HE1 0.03 0.05 -0.03 -0.04 10.20 10.21 1denA1 TRP 37 HE3 -0.07 -0.14 -0.83 -0.04 7.59 6.51 1denA1 TRP 37 HZ2 -0.00 0.01 -0.09 -0.04 7.44 7.32 1denA1 TRP 37 HZ3 -0.02 0.13 -0.25 -0.04 7.13 6.94 1denA1 TRP 37 HH2 -0.01 0.10 -0.15 -0.04 7.19 7.09 1denA1 SER 38 H -0.39 0.22 -0.09 -0.55 8.46 7.65 1denA1 SER 38 HA -0.08 -0.06 0.08 -0.75 4.49 3.68 1denA1 SER 38 HB2 -0.23 -0.34 -0.24 -0.04 3.95 3.10 1denA1 SER 38 HB3 -0.27 0.14 -0.23 -0.04 3.93 3.53 1denA1 GLY 39 H -0.73 -0.04 -0.17 -0.55 8.43 6.94 1denA1 GLY 39 HA2 0.36 0.13 0.28 -0.51 4.01 4.28 1denA1 GLY 39 HA3 0.01 0.24 0.00 -0.51 4.01 3.76 1denA1 CYS 40 H -0.41 -0.09 -0.15 -0.55 8.50 7.30 1denA1 CYS 40 HA -0.18 0.14 0.50 -0.75 4.58 4.29 1denA1 CYS 40 HB2 -0.05 0.00 0.12 -0.04 2.97 3.00 1denA1 CYS 40 HB3 -0.02 0.18 -0.14 -0.04 2.97 2.94 1denA1 GLY 41 H -0.61 0.33 0.12 -0.55 8.43 7.74 1denA1 GLY 41 HA2 -0.16 0.13 0.35 -0.51 4.01 3.83 1denA1 GLY 41 HA3 -0.23 -0.13 0.46 -0.51 4.01 3.61 1denA1 GLY 42 H -0.13 -0.01 0.07 -0.55 8.43 7.81 1denA1 GLY 42 HA2 -0.07 -0.17 -0.01 -0.51 4.01 3.26 1denA1 GLY 42 HA3 -0.12 0.37 0.37 -0.51 4.01 4.11 1denA1 ASN 43 H 0.06 0.29 0.14 -0.55 8.53 8.48 1denA1 ASN 43 HA 0.04 0.12 0.65 -0.75 4.76 4.83 1denA1 ASN 43 HB2 0.08 0.03 0.20 -0.04 2.88 3.15 1denA1 ASN 43 HB3 0.06 -0.04 0.14 -0.04 2.79 2.91 1denA1 ASN 43 HD21 0.04 -0.06 0.06 -0.04 7.03 7.03 1denA1 ASN 43 HD22 0.07 0.37 0.14 -0.04 7.74 8.28 1denA1 SER 44 H 0.08 0.09 0.00 -0.55 8.46 8.08 1denA1 SER 44 HA 0.10 0.23 0.71 -0.75 4.49 4.78 1denA1 SER 44 HB2 -0.00 0.02 0.18 -0.04 3.95 4.11 1denA1 SER 44 HB3 0.04 0.11 -0.05 -0.04 3.93 3.98 1denA1 ASN 45 H 0.02 0.16 0.17 -0.55 8.53 8.34 1denA1 ASN 45 HA 0.06 0.09 0.32 -0.75 4.76 4.48 1denA1 ASN 45 HB2 0.09 0.05 0.04 -0.04 2.88 3.02 1denA1 ASN 45 HB3 -0.03 -0.02 -0.18 -0.04 2.79 2.52 1denA1 ASN 45 HD21 0.13 -0.13 -0.12 -0.04 7.03 6.87 1denA1 ASN 45 HD22 0.24 0.10 0.06 -0.04 7.74 8.10 1denA1 ARG 46 H -0.18 0.01 -0.51 -0.55 8.46 7.22 1denA1 ARG 46 HA 0.24 0.19 0.69 -0.75 4.34 4.70 1denA1 ARG 46 HB2 0.27 0.17 -0.06 -0.04 1.90 2.24 1denA1 ARG 46 HB3 -0.05 -0.08 0.05 -0.04 1.80 1.68 1denA1 ARG 46 HG2 0.21 0.03 -0.05 -0.04 1.67 1.83 1denA1 ARG 46 HG3 -0.11 0.03 -0.06 -0.04 1.67 1.49 1denA1 ARG 46 HD2 -0.10 -0.03 -0.12 -0.04 3.22 2.92 1denA1 ARG 46 HD3 -0.01 -0.07 -0.53 -0.04 3.22 2.57 1denA1 PHE 47 H 0.33 0.71 0.24 -0.55 8.34 9.08 1denA1 PHE 47 HA 0.08 0.07 0.73 -0.75 4.62 4.73 1denA1 PHE 47 HB2 0.10 0.08 -0.19 -0.04 3.15 3.10 1denA1 PHE 47 HB3 0.04 -0.02 -0.17 -0.04 3.06 2.86 1denA1 PHE 47 HD2 0.01 -0.00 -0.26 -0.04 7.28 6.98 1denA1 PHE 47 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.25 1denA1 PHE 47 HZ -0.01 -0.06 -0.10 -0.04 7.32 7.11 1denA1 LYS 48 H 0.17 0.15 0.08 -0.55 8.42 8.27 1denA1 LYS 48 HA 0.24 0.13 0.44 -0.75 4.32 4.38 1denA1 LYS 48 HB2 0.09 -0.09 0.14 -0.04 1.87 1.97 1denA1 LYS 48 HB3 0.08 0.05 -0.00 -0.04 1.79 1.88 1denA1 LYS 48 HG2 0.04 0.09 -0.00 -0.04 1.46 1.55 1denA1 LYS 48 HG3 0.05 -0.03 -0.00 -0.04 1.46 1.43 1denA1 LYS 48 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1denA1 LYS 48 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.66 1denA1 LYS 48 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1denA1 LYS 48 HE3 0.03 -0.07 0.02 -0.04 2.99 2.94 1denA1 THR 49 H 0.08 0.06 0.02 -0.55 8.28 7.90 1denA1 THR 49 HA -0.23 0.28 0.82 -0.75 4.39 4.51 1denA1 THR 49 HB -0.09 -0.11 0.08 -0.04 4.32 4.17 1denA1 THR 49 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.16 1denA1 ILE 50 H -0.39 0.28 0.12 -0.55 8.25 7.70 1denA1 ILE 50 HA -0.31 0.09 0.36 -0.75 4.18 3.57 1denA1 ILE 50 HB -0.24 0.02 0.11 -0.04 1.89 1.74 1denA1 ILE 50 HG12 -0.75 0.12 0.01 -0.04 1.49 0.83 1denA1 ILE 50 HG13 -0.95 -0.04 0.06 -0.04 1.21 0.24 1denA1 ILE 50 HG23 -0.14 -0.01 0.05 -0.04 0.93 0.78 1denA1 ILE 50 HD13 -0.14 0.03 0.04 -0.04 0.88 0.77 1denA1 GLU 51 H -0.15 0.02 -0.33 -0.55 8.60 7.60 1denA1 GLU 51 HA -0.12 0.20 0.48 -0.75 4.29 4.09 1denA1 GLU 51 HB2 -0.07 -0.06 0.07 -0.04 2.09 1.98 1denA1 GLU 51 HB3 -0.07 0.11 -0.01 -0.04 1.99 1.98 1denA1 GLU 51 HG2 -0.08 0.07 -0.02 -0.04 2.34 2.26 1denA1 GLU 51 HG3 -0.09 -0.08 0.05 -0.04 2.34 2.17 1denA1 GLU 52 H -0.08 -0.01 -0.14 -0.55 8.60 7.82 1denA1 GLU 52 HA -0.05 0.11 0.34 -0.75 4.29 3.94 1denA1 GLU 52 HB2 -0.01 -0.09 0.08 -0.04 2.09 2.03 1denA1 GLU 52 HB3 0.12 0.04 -0.03 -0.04 1.99 2.08 1denA1 GLU 52 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 1denA1 GLU 52 HG3 0.03 0.07 0.04 -0.04 2.34 2.45 1denA1 CYS 53 H -0.20 0.23 -0.51 -0.55 8.50 7.48 1denA1 CYS 53 HA -1.68 0.07 0.39 -0.75 4.58 2.61 1denA1 CYS 53 HB2 -0.20 0.13 -0.05 -0.04 2.97 2.81 1denA1 CYS 53 HB3 -0.30 0.10 0.05 -0.04 2.97 2.79 1denA1 ARG 54 H -0.28 0.47 -0.14 -0.55 8.46 7.96 1denA1 ARG 54 HA -0.38 -0.04 0.22 -0.75 4.34 3.39 1denA1 ARG 54 HB2 -0.17 0.08 0.17 -0.04 1.90 1.94 1denA1 ARG 54 HB3 -0.18 0.04 0.01 -0.04 1.80 1.64 1denA1 ARG 54 HG2 -0.22 -0.05 -0.06 -0.04 1.67 1.31 1denA1 ARG 54 HG3 -0.17 0.08 0.13 -0.04 1.67 1.66 1denA1 ARG 54 HD2 -0.10 0.06 0.00 -0.04 3.22 3.14 1denA1 ARG 54 HD3 -0.07 0.01 0.04 -0.04 3.22 3.17 1denA1 ARG 55 H -0.19 0.42 -0.37 -0.55 8.46 7.77 1denA1 ARG 55 HA -0.11 0.07 0.24 -0.75 4.34 3.78 1denA1 ARG 55 HB2 -0.09 0.18 0.05 -0.04 1.90 1.99 1denA1 ARG 55 HB3 -0.06 -0.02 -0.09 -0.04 1.80 1.60 1denA1 ARG 55 HG2 -0.07 0.01 -0.05 -0.04 1.67 1.51 1denA1 ARG 55 HG3 -0.08 0.02 -0.18 -0.04 1.67 1.39 1denA1 ARG 55 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 1denA1 ARG 55 HD3 -0.03 -0.04 -0.07 -0.04 3.22 3.04 1denA1 THR 56 H -0.24 0.29 -0.41 -0.55 8.28 7.36 1denA1 THR 56 HA -0.07 0.10 0.64 -0.75 4.39 4.30 1denA1 THR 56 HB -0.18 0.11 0.10 -0.04 4.32 4.31 1denA1 THR 56 HG23 0.10 -0.03 -0.04 -0.04 1.22 1.20 1denA1 CYS 57 H -0.41 0.53 0.12 -0.55 8.50 8.19 1denA1 CYS 57 HA -0.32 0.08 0.54 -0.75 4.58 4.13 1denA1 CYS 57 HB2 -0.70 -0.01 -0.22 -0.04 2.97 2.00 1denA1 CYS 57 HB3 -1.11 0.02 0.05 -0.04 2.97 1.88 1denA1 ILE 58 H -0.30 0.19 -0.25 -0.55 8.25 7.34 1denA1 ILE 58 HA -0.24 0.15 0.77 -0.75 4.18 4.11 1denA1 ILE 58 HB -0.18 0.16 0.04 -0.04 1.89 1.86 1denA1 ILE 58 HG12 -0.43 -0.22 -0.33 -0.04 1.49 0.47 1denA1 ILE 58 HG13 -0.17 -0.04 -0.05 -0.04 1.21 0.90 1denA1 ILE 58 HG23 -0.08 0.01 0.04 -0.04 0.93 0.85 1denA1 ILE 58 HD13 -0.16 0.04 -0.12 -0.04 0.88 0.59 1denA1 ARG 59 H -0.16 -0.17 -0.34 -0.55 8.46 7.24 1denA1 ARG 59 HA -0.08 0.02 0.31 -0.75 4.34 3.84 1denA1 ARG 59 HB2 -0.06 -0.02 -0.33 -0.04 1.90 1.45 1denA1 ARG 59 HB3 -0.05 0.11 0.17 -0.04 1.80 1.98 1denA1 ARG 59 HG2 -0.03 0.03 0.00 -0.04 1.67 1.63 1denA1 ARG 59 HG3 -0.04 -0.09 0.05 -0.04 1.67 1.55 1denA1 ARG 59 HD2 -0.02 0.16 -0.25 -0.04 3.22 3.07 1denA1 ARG 59 HD3 -0.02 0.04 -0.07 -0.04 3.22 3.13 1denA1 LYS 60 H -0.05 0.11 0.08 -0.55 8.42 8.01 1denA1 LYS 60 HA -0.05 0.12 0.35 -0.75 4.32 3.99 1denA1 LYS 60 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.91 1denA1 LYS 60 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 1denA1 LYS 60 HG2 -0.04 0.11 0.10 -0.04 1.46 1.59 1denA1 LYS 60 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.38 1denA1 LYS 60 HD2 -0.06 0.07 -0.06 -0.04 1.69 1.60 1denA1 LYS 60 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.51 1denA1 LYS 60 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 1denA1 LYS 60 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96