============================================================================= 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. HIS 3 0.900 -2.857 -6.932 -24.268 -99.200 -91.000 TYR 27 0.840 -4.336 9.163 -6.734 -99.200 -91.000 TRP 28 1.040 -7.913 3.380 -1.390 -99.200 -91.000 TRP6 28 1.020 -8.841 1.179 -1.184 -99.200 -91.000 TRP 29 1.040 -2.286 -0.282 -5.504 -99.200 -91.000 TRP6 29 1.020 -1.468 1.952 -5.235 -99.200 -91.000 PHE 43 1.000 2.887 -1.528 -2.599 -99.200 -91.000 TYR 44 0.840 -2.605 3.423 1.961 -99.200 -91.000 HIS 51 0.900 6.760 8.419 -1.771 -99.200 -91.000 TRP 53 1.040 2.430 5.380 1.921 -99.200 -91.000 TRP6 53 1.020 1.934 7.276 0.542 -99.200 -91.000 TYR 56 0.840 4.173 -6.212 6.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA23 GLY 1 HA2 -0.01 -0.05 0.20 -0.51 4.01 3.64 1qypA23 GLY 1 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.62 1qypA23 SER 2 H 0.03 0.14 0.01 -0.55 8.46 8.10 1qypA23 SER 2 HA 0.00 0.15 0.53 -0.75 4.49 4.41 1qypA23 SER 2 HB2 0.04 -0.02 0.15 -0.04 3.95 4.08 1qypA23 SER 2 HB3 0.01 0.02 0.20 -0.04 3.93 4.12 1qypA23 HIS 3 H 0.09 0.27 -0.70 -0.55 8.41 7.53 1qypA23 HIS 3 HA -0.03 0.21 0.87 -0.75 4.63 4.93 1qypA23 HIS 3 HB2 -0.03 -0.07 -0.12 -0.04 3.26 3.01 1qypA23 HIS 3 HB3 -0.03 0.04 -0.10 -0.04 3.20 3.07 1qypA23 HIS 3 HD2 -0.02 0.01 -0.19 -0.04 6.97 6.73 1qypA23 HIS 3 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1qypA23 MET 4 H 0.05 0.11 -0.06 -0.55 8.47 8.02 1qypA23 MET 4 HA -0.05 0.15 0.61 -0.75 4.52 4.47 1qypA23 MET 4 HB2 0.02 0.01 -0.34 -0.04 2.15 1.80 1qypA23 MET 4 HB3 -0.01 -0.01 0.16 -0.04 2.03 2.13 1qypA23 MET 4 HG2 -0.05 -0.04 -0.08 -0.04 2.63 2.42 1qypA23 MET 4 HG3 -0.04 0.05 0.03 -0.04 2.56 2.56 1qypA23 MET 4 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 1qypA23 GLU 5 H -0.06 0.23 -0.04 -0.55 8.60 8.19 1qypA23 GLU 5 HA -0.08 0.14 0.94 -0.75 4.29 4.54 1qypA23 GLU 5 HB2 -0.08 -0.00 -0.01 -0.04 2.09 1.96 1qypA23 GLU 5 HB3 -0.05 0.14 -0.01 -0.04 1.99 2.03 1qypA23 GLU 5 HG2 -0.05 -0.13 0.01 -0.04 2.34 2.14 1qypA23 GLU 5 HG3 -0.07 0.03 0.10 -0.04 2.34 2.36 1qypA23 GLN 6 H -0.16 0.14 0.08 -0.55 8.47 7.99 1qypA23 GLN 6 HA -0.33 0.02 0.33 -0.75 4.36 3.62 1qypA23 GLN 6 HB2 -0.18 0.12 -0.53 -0.04 2.15 1.52 1qypA23 GLN 6 HB3 -0.26 -0.01 0.12 -0.04 2.02 1.83 1qypA23 GLN 6 HG2 -0.31 -0.02 0.02 -0.04 2.40 2.05 1qypA23 GLN 6 HG3 -0.21 0.01 -0.09 -0.04 2.39 2.06 1qypA23 GLN 6 HE21 -0.20 -0.01 -0.06 -0.04 6.97 6.66 1qypA23 GLN 6 HE22 -0.35 -0.01 -0.09 -0.04 7.69 7.20 1qypA23 ASP 7 H -0.21 0.12 -0.01 -0.55 8.40 7.75 1qypA23 ASP 7 HA -0.15 0.16 0.72 -0.75 4.63 4.60 1qypA23 ASP 7 HB2 -0.13 -0.01 0.04 -0.04 2.71 2.57 1qypA23 ASP 7 HB3 -0.13 -0.03 0.05 -0.04 2.70 2.55 1qypA23 LEU 8 H -0.17 0.22 0.13 -0.55 8.37 8.01 1qypA23 LEU 8 HA -0.28 0.14 0.34 -0.75 4.35 3.80 1qypA23 LEU 8 HB2 -0.16 -0.01 0.11 -0.04 1.64 1.54 1qypA23 LEU 8 HB3 -0.17 0.03 -0.07 -0.04 1.64 1.38 1qypA23 LEU 8 HG -0.20 0.01 -0.03 -0.04 1.64 1.38 1qypA23 LEU 8 HD13 -0.39 0.01 -0.04 -0.04 0.93 0.46 1qypA23 LEU 8 HD23 -0.31 0.02 -0.20 -0.04 0.89 0.36 1qypA23 LYS 9 H -0.12 -0.02 -0.27 -0.55 8.42 7.45 1qypA23 LYS 9 HA -0.08 0.02 0.30 -0.75 4.32 3.81 1qypA23 LYS 9 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.80 1qypA23 LYS 9 HB3 -0.08 -0.02 -0.01 -0.04 1.79 1.64 1qypA23 LYS 9 HG2 -0.05 -0.01 -0.08 -0.04 1.46 1.28 1qypA23 LYS 9 HG3 -0.05 0.04 -0.10 -0.04 1.46 1.31 1qypA23 LYS 9 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 1qypA23 LYS 9 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.59 1qypA23 LYS 9 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1qypA23 LYS 9 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1qypA23 THR 10 H -0.12 0.17 -0.43 -0.55 8.28 7.35 1qypA23 THR 10 HA -0.06 0.14 0.83 -0.75 4.39 4.55 1qypA23 THR 10 HB -0.06 -0.02 -0.02 -0.04 4.32 4.18 1qypA23 THR 10 HG23 -0.05 -0.01 -0.36 -0.04 1.22 0.76 1qypA23 LEU 11 H -0.05 0.12 -0.03 -0.55 8.37 7.86 1qypA23 LEU 11 HA -0.16 0.05 0.48 -0.75 4.35 3.97 1qypA23 LEU 11 HB2 -0.22 0.20 -0.57 -0.04 1.64 1.00 1qypA23 LEU 11 HB3 -0.17 -0.07 0.04 -0.04 1.64 1.40 1qypA23 LEU 11 HG -0.33 -0.11 -0.04 -0.04 1.64 1.13 1qypA23 LEU 11 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.76 1qypA23 LEU 11 HD23 -0.28 0.06 0.16 -0.04 0.89 0.79 1qypA23 PRO 12 HA 0.11 0.02 0.43 -0.51 4.44 4.49 1qypA23 PRO 12 HB2 0.28 0.08 0.00 -0.04 2.28 2.61 1qypA23 PRO 12 HB3 0.15 0.01 0.15 -0.04 2.02 2.29 1qypA23 PRO 12 HG2 -0.29 0.07 0.10 -0.04 2.03 1.87 1qypA23 PRO 12 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1qypA23 PRO 12 HD2 -0.26 0.16 0.23 -0.04 3.68 3.77 1qypA23 PRO 12 HD3 -0.09 0.09 0.12 -0.04 3.65 3.73 1qypA23 THR 13 H 0.24 0.10 0.23 -0.55 8.28 8.29 1qypA23 THR 13 HA 0.41 0.13 0.99 -0.75 4.39 5.16 1qypA23 THR 13 HB 0.00 0.01 -0.02 -0.04 4.32 4.26 1qypA23 THR 13 HG23 0.14 0.04 -0.22 -0.04 1.22 1.15 1qypA23 THR 14 H 0.27 0.67 0.31 -0.55 8.28 8.97 1qypA23 THR 14 HA 0.03 0.14 0.86 -0.75 4.39 4.67 1qypA23 THR 14 HB -0.44 0.01 -0.24 -0.04 4.32 3.62 1qypA23 THR 14 HG23 -0.06 0.01 -0.24 -0.04 1.22 0.89 1qypA23 LYS 15 H -0.06 0.13 0.13 -0.55 8.42 8.07 1qypA23 LYS 15 HA -0.02 0.09 0.71 -0.75 4.32 4.34 1qypA23 LYS 15 HB2 -0.05 -0.04 0.24 -0.04 1.87 1.97 1qypA23 LYS 15 HB3 -0.04 0.05 0.08 -0.04 1.79 1.84 1qypA23 LYS 15 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1qypA23 LYS 15 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 1qypA23 LYS 15 HD2 0.01 -0.00 -0.11 -0.04 1.69 1.55 1qypA23 LYS 15 HD3 -0.02 -0.04 0.11 -0.04 1.68 1.68 1qypA23 LYS 15 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1qypA23 LYS 15 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 1qypA23 ILE 16 H -0.01 0.26 0.27 -0.55 8.25 8.21 1qypA23 ILE 16 HA -0.07 0.11 0.55 -0.75 4.18 4.03 1qypA23 ILE 16 HB -0.23 0.03 -0.53 -0.04 1.89 1.13 1qypA23 ILE 16 HG12 0.13 0.08 0.00 -0.04 1.49 1.66 1qypA23 ILE 16 HG13 -0.07 -0.01 0.09 -0.04 1.21 1.19 1qypA23 ILE 16 HG23 0.23 0.00 -0.37 -0.04 0.93 0.75 1qypA23 ILE 16 HD13 -0.45 -0.00 -0.11 -0.04 0.88 0.28 1qypA23 THR 17 H -0.06 0.12 0.05 -0.55 8.28 7.84 1qypA23 THR 17 HA -0.03 0.31 0.81 -0.75 4.39 4.72 1qypA23 THR 17 HB -0.14 -0.02 -0.11 -0.04 4.32 4.01 1qypA23 THR 17 HG23 -0.06 0.01 0.02 -0.04 1.22 1.16 1qypA23 CYS 18 H -0.09 0.42 0.07 -0.55 8.50 8.34 1qypA23 CYS 18 HA -0.55 0.29 0.90 -0.75 4.58 4.48 1qypA23 CYS 18 HB2 0.08 0.15 -0.07 -0.04 2.97 3.09 1qypA23 CYS 18 HB3 -0.00 -0.28 0.30 -0.04 2.97 2.95 1qypA23 PRO 19 HA -0.13 0.14 0.35 -0.51 4.44 4.29 1qypA23 PRO 19 HB2 -0.10 0.05 0.00 -0.04 2.28 2.19 1qypA23 PRO 19 HB3 -0.14 0.06 0.09 -0.04 2.02 1.99 1qypA23 PRO 19 HG2 -0.20 0.04 0.01 -0.04 2.03 1.84 1qypA23 PRO 19 HG3 -0.38 0.08 0.02 -0.04 2.03 1.71 1qypA23 PRO 19 HD2 -0.49 0.06 0.16 -0.04 3.68 3.36 1qypA23 PRO 19 HD3 -0.79 0.30 0.06 -0.04 3.65 3.18 1qypA23 LYS 20 H -0.06 -0.16 -0.77 -0.55 8.42 6.87 1qypA23 LYS 20 HA -0.11 0.26 0.77 -0.75 4.32 4.49 1qypA23 LYS 20 HB2 -0.07 -0.12 0.08 -0.04 1.87 1.71 1qypA23 LYS 20 HB3 -0.07 0.03 0.03 -0.04 1.79 1.74 1qypA23 LYS 20 HG2 -0.31 0.10 -0.08 -0.04 1.46 1.13 1qypA23 LYS 20 HG3 -1.19 -0.02 -0.06 -0.04 1.46 0.15 1qypA23 LYS 20 HD2 -0.24 0.02 -0.04 -0.04 1.69 1.39 1qypA23 LYS 20 HD3 -0.11 -0.02 -0.06 -0.04 1.68 1.45 1qypA23 LYS 20 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.82 1qypA23 LYS 20 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1qypA23 CYS 21 H 0.02 -0.06 0.11 -0.55 8.50 8.02 1qypA23 CYS 21 HA -0.00 0.23 0.63 -0.75 4.58 4.68 1qypA23 CYS 21 HB2 0.03 0.11 0.07 -0.04 2.97 3.14 1qypA23 CYS 21 HB3 0.05 -0.01 0.09 -0.04 2.97 3.06 1qypA23 GLY 22 H -0.01 -0.07 0.03 -0.55 8.43 7.83 1qypA23 GLY 22 HA2 -0.04 0.15 0.35 -0.51 4.01 3.96 1qypA23 GLY 22 HA3 -0.02 0.20 0.75 -0.51 4.01 4.43 1qypA23 ASN 23 H 0.02 -0.19 0.10 -0.55 8.53 7.92 1qypA23 ASN 23 HA 0.02 0.17 0.41 -0.75 4.76 4.61 1qypA23 ASN 23 HB2 0.06 -0.06 0.09 -0.04 2.88 2.94 1qypA23 ASN 23 HB3 0.08 0.00 0.08 -0.04 2.79 2.91 1qypA23 ASN 23 HD21 0.08 -0.07 -0.06 -0.04 7.03 6.94 1qypA23 ASN 23 HD22 0.03 0.16 -0.13 -0.04 7.74 7.76 1qypA23 ASP 24 H 0.02 0.11 0.17 -0.55 8.40 8.15 1qypA23 ASP 24 HA -0.01 0.19 0.90 -0.75 4.63 4.96 1qypA23 ASP 24 HB2 -0.01 0.01 0.15 -0.04 2.71 2.81 1qypA23 ASP 24 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.67 1qypA23 THR 25 H 0.04 -0.05 0.04 -0.55 8.28 7.76 1qypA23 THR 25 HA 0.01 0.00 0.94 -0.75 4.39 4.59 1qypA23 THR 25 HB -0.03 -0.07 -0.02 -0.04 4.32 4.15 1qypA23 THR 25 HG23 -0.04 0.08 0.02 -0.04 1.22 1.24 1qypA23 ALA 26 H 0.01 0.59 0.29 -0.55 8.40 8.74 1qypA23 ALA 26 HA -0.05 -0.08 0.65 -0.75 4.34 4.11 1qypA23 ALA 26 HB3 0.28 -0.00 -0.68 -0.04 1.41 0.97 1qypA23 TYR 27 H 0.12 1.03 0.27 -0.55 8.29 9.16 1qypA23 TYR 27 HA 0.29 0.08 0.66 -0.75 4.56 4.83 1qypA23 TYR 27 HB2 0.31 -0.12 0.08 -0.04 3.06 3.29 1qypA23 TYR 27 HB3 0.13 0.12 0.09 -0.04 2.98 3.28 1qypA23 TYR 27 HD2 0.10 0.13 -0.04 -0.04 7.15 7.30 1qypA23 TYR 27 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1qypA23 TRP 28 H 0.22 0.44 0.22 -0.55 7.97 8.30 1qypA23 TRP 28 HA -0.03 0.38 0.86 -0.75 4.62 5.08 1qypA23 TRP 28 HB2 0.26 -0.02 -0.10 -0.04 3.23 3.32 1qypA23 TRP 28 HB3 0.41 0.03 -0.44 -0.04 3.23 3.20 1qypA23 TRP 28 HD1 0.16 -0.14 -0.30 -0.04 7.22 6.90 1qypA23 TRP 28 HE1 0.11 0.03 -0.36 -0.04 10.20 9.94 1qypA23 TRP 28 HE3 0.04 0.02 -0.42 -0.04 7.59 7.18 1qypA23 TRP 28 HZ2 0.08 -0.01 -0.05 -0.04 7.44 7.42 1qypA23 TRP 28 HZ3 0.06 -0.03 -0.12 -0.04 7.13 6.99 1qypA23 TRP 28 HH2 0.07 -0.01 -0.04 -0.04 7.19 7.17 1qypA23 TRP 29 H -0.52 0.42 0.27 -0.55 7.97 7.60 1qypA23 TRP 29 HA -0.31 0.12 0.60 -0.75 4.62 4.28 1qypA23 TRP 29 HB2 -0.17 0.00 0.11 -0.04 3.23 3.14 1qypA23 TRP 29 HB3 -0.28 0.12 -0.21 -0.04 3.23 2.83 1qypA23 TRP 29 HD1 -0.11 0.17 -0.32 -0.04 7.22 6.92 1qypA23 TRP 29 HE1 -0.30 -0.01 -0.12 -0.04 10.20 9.73 1qypA23 TRP 29 HE3 -0.05 -0.13 -0.42 -0.04 7.59 6.95 1qypA23 TRP 29 HZ2 -0.05 0.01 -0.14 -0.04 7.44 7.21 1qypA23 TRP 29 HZ3 0.07 -0.20 -0.29 -0.04 7.13 6.66 1qypA23 TRP 29 HH2 -0.04 -0.04 -0.31 -0.04 7.19 6.76 1qypA23 GLU 30 H 0.18 0.17 0.16 -0.55 8.60 8.56 1qypA23 GLU 30 HA -0.02 0.11 0.79 -0.75 4.29 4.42 1qypA23 GLU 30 HB2 0.08 0.07 -0.05 -0.04 2.09 2.14 1qypA23 GLU 30 HB3 0.14 -0.02 -0.04 -0.04 1.99 2.04 1qypA23 GLU 30 HG2 0.12 -0.06 0.23 -0.04 2.34 2.59 1qypA23 GLU 30 HG3 0.08 0.05 -0.06 -0.04 2.34 2.37 1qypA23 MET 31 H 0.06 0.72 0.29 -0.55 8.47 9.00 1qypA23 MET 31 HA 0.07 0.12 0.74 -0.75 4.52 4.70 1qypA23 MET 31 HB2 0.20 0.26 0.22 -0.04 2.15 2.79 1qypA23 MET 31 HB3 0.00 -0.05 -0.01 -0.04 2.03 1.94 1qypA23 MET 31 HG2 -0.11 -0.02 -0.13 -0.04 2.63 2.34 1qypA23 MET 31 HG3 -1.46 -0.01 -0.04 -0.04 2.56 1.01 1qypA23 MET 31 HE3 -0.38 0.00 -0.04 -0.04 2.10 1.64 1qypA23 GLN 32 H 0.00 0.16 0.07 -0.55 8.47 8.15 1qypA23 GLN 32 HA 0.03 0.23 0.88 -0.75 4.36 4.75 1qypA23 GLN 32 HB2 0.01 -0.02 0.20 -0.04 2.15 2.30 1qypA23 GLN 32 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1qypA23 GLN 32 HG2 0.03 0.10 -0.26 -0.04 2.40 2.23 1qypA23 GLN 32 HG3 0.04 -0.07 -0.38 -0.04 2.39 1.93 1qypA23 GLN 32 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1qypA23 GLN 32 HE22 0.03 0.05 -0.04 -0.04 7.69 7.69 1qypA23 THR 33 H 0.02 0.30 0.02 -0.55 8.28 8.08 1qypA23 THR 33 HA 0.00 0.17 0.92 -0.75 4.39 4.72 1qypA23 THR 33 HB 0.01 -0.05 -0.13 -0.04 4.32 4.10 1qypA23 THR 33 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 1qypA23 ARG 34 H 0.00 0.12 0.14 -0.55 8.46 8.18 1qypA23 ARG 34 HA 0.00 0.04 0.57 -0.75 4.34 4.20 1qypA23 ARG 34 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 1qypA23 ARG 34 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1qypA23 ARG 34 HG2 0.00 0.02 -0.10 -0.04 1.67 1.55 1qypA23 ARG 34 HG3 0.00 0.04 0.01 -0.04 1.67 1.68 1qypA23 ARG 34 HD2 0.00 -0.07 0.03 -0.04 3.22 3.14 1qypA23 ARG 34 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 1qypA23 ALA 35 H 0.00 0.03 0.02 -0.55 8.40 7.90 1qypA23 ALA 35 HA -0.01 0.07 0.36 -0.75 4.34 4.01 1qypA23 ALA 35 HB3 -0.03 0.03 -0.12 -0.04 1.41 1.25 1qypA23 GLY 36 H -0.00 0.25 -0.02 -0.55 8.43 8.12 1qypA23 GLY 36 HA2 0.01 0.19 0.94 -0.51 4.01 4.64 1qypA23 GLY 36 HA3 0.02 0.07 0.34 -0.51 4.01 3.92 1qypA23 ASP 37 H 0.01 0.17 0.02 -0.55 8.40 8.05 1qypA23 ASP 37 HA 0.02 0.02 0.28 -0.75 4.63 4.20 1qypA23 ASP 37 HB2 0.03 -0.05 -0.73 -0.04 2.71 1.92 1qypA23 ASP 37 HB3 0.03 0.06 0.24 -0.04 2.70 2.98 1qypA23 GLU 38 H 0.01 -0.14 -0.20 -0.55 8.60 7.73 1qypA23 GLU 38 HA 0.01 0.11 0.29 -0.75 4.29 3.95 1qypA23 GLU 38 HB2 0.01 -0.11 -0.14 -0.04 2.09 1.80 1qypA23 GLU 38 HB3 0.02 0.14 -0.06 -0.04 1.99 2.05 1qypA23 GLU 38 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 1qypA23 GLU 38 HG3 0.01 0.00 -0.12 -0.04 2.34 2.19 1qypA23 PRO 39 HA 0.06 0.08 0.35 -0.51 4.44 4.42 1qypA23 PRO 39 HB2 0.08 -0.05 -0.12 -0.04 2.28 2.15 1qypA23 PRO 39 HB3 0.12 0.05 0.03 -0.04 2.02 2.18 1qypA23 PRO 39 HG2 -0.02 -0.02 -0.02 -0.04 2.03 1.93 1qypA23 PRO 39 HG3 0.04 0.20 0.05 -0.04 2.03 2.29 1qypA23 PRO 39 HD2 0.01 0.11 -0.02 -0.04 3.68 3.73 1qypA23 PRO 39 HD3 0.02 -0.00 -0.83 -0.04 3.65 2.80 1qypA23 SER 40 H 0.06 0.12 0.16 -0.55 8.46 8.25 1qypA23 SER 40 HA 0.05 0.26 0.69 -0.75 4.49 4.74 1qypA23 SER 40 HB2 0.04 0.07 0.13 -0.04 3.95 4.16 1qypA23 SER 40 HB3 0.05 -0.06 0.24 -0.04 3.93 4.12 1qypA23 THR 41 H 0.08 0.31 0.15 -0.55 8.28 8.27 1qypA23 THR 41 HA 0.03 0.09 0.67 -0.75 4.39 4.42 1qypA23 THR 41 HB 0.21 -0.00 0.11 -0.04 4.32 4.59 1qypA23 THR 41 HG23 -0.19 -0.00 -0.11 -0.04 1.22 0.87 1qypA23 ILE 42 H -0.16 0.13 0.14 -0.55 8.25 7.81 1qypA23 ILE 42 HA -0.26 0.31 0.95 -0.75 4.18 4.42 1qypA23 ILE 42 HB -0.32 -0.08 0.16 -0.04 1.89 1.62 1qypA23 ILE 42 HG12 0.00 0.02 -0.08 -0.04 1.49 1.38 1qypA23 ILE 42 HG13 0.06 0.04 -0.27 -0.04 1.21 1.00 1qypA23 ILE 42 HG23 -0.72 0.01 -0.22 -0.04 0.93 -0.04 1qypA23 ILE 42 HD13 -0.01 -0.02 -0.25 -0.04 0.88 0.55 1qypA23 PHE 43 H -0.95 0.39 0.28 -0.55 8.34 7.50 1qypA23 PHE 43 HA -0.83 0.29 0.89 -0.75 4.62 4.21 1qypA23 PHE 43 HB2 -1.75 -0.03 0.09 -0.04 3.15 1.42 1qypA23 PHE 43 HB3 -0.68 -0.00 -0.07 -0.04 3.06 2.26 1qypA23 PHE 43 HD2 -0.22 0.02 -0.16 -0.04 7.28 6.87 1qypA23 PHE 43 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.18 1qypA23 PHE 43 HZ -0.03 -0.01 -0.09 -0.04 7.32 7.15 1qypA23 TYR 44 H -1.21 0.22 0.02 -0.55 8.29 6.77 1qypA23 TYR 44 HA -0.47 0.51 0.94 -0.75 4.56 4.78 1qypA23 TYR 44 HB2 -2.42 -0.13 0.08 -0.04 3.06 0.54 1qypA23 TYR 44 HB3 -0.67 0.01 -0.12 -0.04 2.98 2.16 1qypA23 TYR 44 HD2 0.08 0.13 -0.15 -0.04 7.15 7.18 1qypA23 TYR 44 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.66 1qypA23 LYS 45 H 0.42 0.43 -0.00 -0.55 8.42 8.72 1qypA23 LYS 45 HA 0.02 0.26 0.76 -0.75 4.32 4.60 1qypA23 LYS 45 HB2 0.69 0.01 0.02 -0.04 1.87 2.55 1qypA23 LYS 45 HB3 0.52 0.01 -0.01 -0.04 1.79 2.27 1qypA23 LYS 45 HG2 0.24 0.01 -0.35 -0.04 1.46 1.31 1qypA23 LYS 45 HG3 0.48 -0.03 -0.23 -0.04 1.46 1.64 1qypA23 LYS 45 HD2 -0.04 0.01 -0.13 -0.04 1.69 1.48 1qypA23 LYS 45 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.49 1qypA23 LYS 45 HE2 0.09 -0.01 -0.12 -0.04 2.99 2.91 1qypA23 LYS 45 HE3 0.14 0.02 -0.25 -0.04 2.99 2.86 1qypA23 CYS 46 H 0.41 0.83 0.46 -0.55 8.50 9.65 1qypA23 CYS 46 HA 0.34 0.26 0.64 -0.75 4.58 5.07 1qypA23 CYS 46 HB2 0.58 0.10 0.17 -0.04 2.97 3.77 1qypA23 CYS 46 HB3 0.49 -0.15 0.38 -0.04 2.97 3.66 1qypA23 THR 47 H -0.02 0.50 0.05 -0.55 8.28 8.26 1qypA23 THR 47 HA 0.20 0.18 0.56 -0.75 4.39 4.58 1qypA23 THR 47 HB -0.21 0.06 0.11 -0.04 4.32 4.24 1qypA23 THR 47 HG23 -0.97 0.03 -0.22 -0.04 1.22 0.02 1qypA23 LYS 48 H 0.17 0.09 -0.61 -0.55 8.42 7.52 1qypA23 LYS 48 HA 0.09 0.25 0.73 -0.75 4.32 4.63 1qypA23 LYS 48 HB2 0.07 0.08 -0.19 -0.04 1.87 1.79 1qypA23 LYS 48 HB3 0.10 -0.26 0.08 -0.04 1.79 1.68 1qypA23 LYS 48 HG2 0.06 -0.03 -0.15 -0.04 1.46 1.31 1qypA23 LYS 48 HG3 0.06 0.09 -0.03 -0.04 1.46 1.54 1qypA23 LYS 48 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 1qypA23 LYS 48 HD3 0.04 -0.00 -0.11 -0.04 1.68 1.57 1qypA23 LYS 48 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1qypA23 LYS 48 HE3 0.03 0.03 -0.04 -0.04 2.99 2.96 1qypA23 CYS 49 H 0.14 -0.01 0.13 -0.55 8.50 8.20 1qypA23 CYS 49 HA 0.09 0.23 0.64 -0.75 4.58 4.78 1qypA23 CYS 49 HB2 0.08 0.11 0.06 -0.04 2.97 3.18 1qypA23 CYS 49 HB3 0.08 -0.02 0.09 -0.04 2.97 3.07 1qypA23 GLY 50 H 0.21 -0.15 -0.04 -0.55 8.43 7.91 1qypA23 GLY 50 HA2 0.22 0.13 0.26 -0.51 4.01 4.11 1qypA23 GLY 50 HA3 0.15 0.21 0.67 -0.51 4.01 4.53 1qypA23 HIS 51 H 0.38 -0.01 0.21 -0.55 8.41 8.45 1qypA23 HIS 51 HA 0.24 0.28 0.92 -0.75 4.63 5.32 1qypA23 HIS 51 HB2 0.19 0.07 -0.10 -0.04 3.26 3.39 1qypA23 HIS 51 HB3 0.32 -0.18 0.13 -0.04 3.20 3.44 1qypA23 HIS 51 HD2 0.04 -0.16 -0.06 -0.04 6.97 6.75 1qypA23 HIS 51 HE1 0.20 0.06 -0.01 -0.04 7.75 7.95 1qypA23 THR 52 H -0.02 0.25 0.18 -0.55 8.28 8.14 1qypA23 THR 52 HA -0.48 0.52 1.07 -0.75 4.39 4.74 1qypA23 THR 52 HB 0.19 -0.06 -0.35 -0.04 4.32 4.06 1qypA23 THR 52 HG23 0.28 0.01 -0.13 -0.04 1.22 1.34 1qypA23 TRP 53 H -1.22 0.28 0.19 -0.55 7.97 6.67 1qypA23 TRP 53 HA -0.12 0.21 0.87 -0.75 4.62 4.83 1qypA23 TRP 53 HB2 -0.07 -0.08 0.25 -0.04 3.23 3.29 1qypA23 TRP 53 HB3 -0.07 0.02 -0.02 -0.04 3.23 3.12 1qypA23 TRP 53 HD1 0.04 0.23 0.01 -0.04 7.22 7.46 1qypA23 TRP 53 HE1 0.21 0.01 -0.07 -0.04 10.20 10.31 1qypA23 TRP 53 HE3 -0.53 -0.18 -0.33 -0.04 7.59 6.50 1qypA23 TRP 53 HZ2 -0.02 -0.04 -0.17 -0.04 7.44 7.17 1qypA23 TRP 53 HZ3 0.04 -0.07 0.04 -0.04 7.13 7.10 1qypA23 TRP 53 HH2 0.07 -0.12 -0.16 -0.04 7.19 6.94 1qypA23 ARG 54 H 0.13 0.21 0.22 -0.55 8.46 8.47 1qypA23 ARG 54 HA -0.96 0.31 0.96 -0.75 4.34 3.90 1qypA23 ARG 54 HB2 -0.45 -0.12 0.04 -0.04 1.90 1.34 1qypA23 ARG 54 HB3 -0.94 0.07 -0.16 -0.04 1.80 0.74 1qypA23 ARG 54 HG2 -0.07 -0.06 0.10 -0.04 1.67 1.60 1qypA23 ARG 54 HG3 -0.03 0.02 -0.04 -0.04 1.67 1.58 1qypA23 ARG 54 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 1qypA23 ARG 54 HD3 -0.16 -0.00 -0.03 -0.04 3.22 2.98 1qypA23 SER 55 H -0.40 0.30 0.21 -0.55 8.46 8.02 1qypA23 SER 55 HA 0.09 0.21 0.76 -0.75 4.49 4.80 1qypA23 SER 55 HB2 -0.17 -0.13 0.16 -0.04 3.95 3.77 1qypA23 SER 55 HB3 0.09 0.02 0.13 -0.04 3.93 4.13 1qypA23 TYR 56 H 0.02 0.03 -0.28 -0.55 8.29 7.51 1qypA23 TYR 56 HA -0.05 0.01 0.36 -0.75 4.56 4.12 1qypA23 TYR 56 HB2 -0.08 -0.04 0.07 -0.04 3.06 2.97 1qypA23 TYR 56 HB3 -0.05 0.03 0.10 -0.04 2.98 3.02 1qypA23 TYR 56 HD2 -0.02 0.00 -0.04 -0.04 7.15 7.05 1qypA23 TYR 56 HE2 -0.00 0.02 -0.05 -0.04 6.85 6.77 1qypA23 GLU 57 H -0.19 0.16 0.22 -0.55 8.60 8.25 1qypA23 GLU 57 HA -0.21 0.21 0.66 -0.75 4.29 4.20 1qypA23 GLU 57 HB2 -0.09 -0.02 0.07 -0.04 2.09 2.01 1qypA23 GLU 57 HB3 -0.07 0.10 -0.02 -0.04 1.99 1.96 1qypA23 GLU 57 HG2 -0.06 0.05 0.10 -0.04 2.34 2.39 1qypA23 GLU 57 HG3 -0.13 -0.06 0.16 -0.04 2.34 2.27