============================================================================= 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 2.581 -5.961 -16.008 -99.200 -91.000 TYR 27 0.840 -4.301 9.165 -6.865 -99.200 -91.000 TRP 28 1.040 -7.871 3.392 -1.406 -99.200 -91.000 TRP6 28 1.020 -8.785 1.185 -1.223 -99.200 -91.000 TRP 29 1.040 -2.170 -0.221 -5.510 -99.200 -91.000 TRP6 29 1.020 -1.407 2.038 -5.267 -99.200 -91.000 PHE 43 1.000 2.823 -1.553 -2.587 -99.200 -91.000 TYR 44 0.840 -2.594 3.511 1.935 -99.200 -91.000 HIS 51 0.900 6.554 8.619 -1.566 -99.200 -91.000 TRP 53 1.040 2.445 5.434 1.941 -99.200 -91.000 TRP6 53 1.020 1.939 7.332 0.565 -99.200 -91.000 TYR 56 0.840 3.638 -3.950 7.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA13 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.62 1qypA13 GLY 1 HA3 0.00 -0.07 0.11 -0.51 4.01 3.54 1qypA13 SER 2 H -0.01 0.16 -0.08 -0.55 8.46 7.99 1qypA13 SER 2 HA 0.03 0.02 0.45 -0.75 4.49 4.24 1qypA13 SER 2 HB2 0.01 -0.03 -0.17 -0.04 3.95 3.72 1qypA13 SER 2 HB3 0.02 -0.06 0.15 -0.04 3.93 3.99 1qypA13 HIS 3 H 0.05 0.07 0.03 -0.55 8.41 8.01 1qypA13 HIS 3 HA -0.06 -0.03 0.35 -0.75 4.63 4.14 1qypA13 HIS 3 HB2 -0.04 -0.04 -0.31 -0.04 3.26 2.83 1qypA13 HIS 3 HB3 -0.05 0.26 0.06 -0.04 3.20 3.41 1qypA13 HIS 3 HD2 -0.04 0.01 0.06 -0.04 6.97 6.95 1qypA13 HIS 3 HE1 -0.04 0.02 0.02 -0.04 7.75 7.70 1qypA13 MET 4 H -0.93 0.07 0.13 -0.55 8.47 7.19 1qypA13 MET 4 HA -0.31 -0.02 0.30 -0.75 4.52 3.74 1qypA13 MET 4 HB2 -0.09 0.16 -0.67 -0.04 2.15 1.50 1qypA13 MET 4 HB3 -0.20 0.01 0.27 -0.04 2.03 2.07 1qypA13 MET 4 HG2 -0.16 -0.05 0.06 -0.04 2.63 2.44 1qypA13 MET 4 HG3 -0.03 0.01 -0.02 -0.04 2.56 2.48 1qypA13 MET 4 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.06 1qypA13 GLU 5 H -0.26 0.03 -0.13 -0.55 8.60 7.70 1qypA13 GLU 5 HA -0.24 0.22 0.85 -0.75 4.29 4.37 1qypA13 GLU 5 HB2 -0.15 -0.13 -0.01 -0.04 2.09 1.77 1qypA13 GLU 5 HB3 -0.13 0.05 -0.03 -0.04 1.99 1.83 1qypA13 GLU 5 HG2 -0.12 0.06 -0.06 -0.04 2.34 2.18 1qypA13 GLU 5 HG3 -0.14 0.18 -0.37 -0.04 2.34 1.96 1qypA13 GLN 6 H -0.28 0.21 0.04 -0.55 8.47 7.89 1qypA13 GLN 6 HA -0.17 0.14 0.79 -0.75 4.36 4.37 1qypA13 GLN 6 HB2 -0.27 0.03 0.00 -0.04 2.15 1.87 1qypA13 GLN 6 HB3 -0.21 0.04 0.07 -0.04 2.02 1.88 1qypA13 GLN 6 HG2 -0.16 0.05 -0.05 -0.04 2.40 2.19 1qypA13 GLN 6 HG3 -0.18 0.02 -0.06 -0.04 2.39 2.13 1qypA13 GLN 6 HE21 -0.16 0.07 0.00 -0.04 6.97 6.84 1qypA13 GLN 6 HE22 -0.12 -0.02 0.02 -0.04 7.69 7.53 1qypA13 ASP 7 H -0.15 0.04 0.09 -0.55 8.40 7.83 1qypA13 ASP 7 HA -0.12 0.08 0.36 -0.75 4.63 4.20 1qypA13 ASP 7 HB2 -0.11 0.01 0.13 -0.04 2.71 2.70 1qypA13 ASP 7 HB3 -0.11 -0.09 -0.07 -0.04 2.70 2.39 1qypA13 LEU 8 H -0.12 0.01 0.14 -0.55 8.37 7.86 1qypA13 LEU 8 HA -0.35 0.27 0.73 -0.75 4.35 4.25 1qypA13 LEU 8 HB2 -0.11 -0.07 0.14 -0.04 1.64 1.56 1qypA13 LEU 8 HB3 -0.10 0.02 0.03 -0.04 1.64 1.55 1qypA13 LEU 8 HG -0.33 0.07 0.01 -0.04 1.64 1.34 1qypA13 LEU 8 HD13 -0.16 0.02 -0.14 -0.04 0.93 0.61 1qypA13 LEU 8 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 1qypA13 LYS 9 H -0.07 -0.02 0.13 -0.55 8.42 7.91 1qypA13 LYS 9 HA 0.03 0.06 0.35 -0.75 4.32 4.00 1qypA13 LYS 9 HB2 -0.00 0.04 0.03 -0.04 1.87 1.90 1qypA13 LYS 9 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1qypA13 LYS 9 HG2 -0.06 -0.23 0.08 -0.04 1.46 1.22 1qypA13 LYS 9 HG3 -0.04 0.07 -0.13 -0.04 1.46 1.32 1qypA13 LYS 9 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1qypA13 LYS 9 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 1qypA13 LYS 9 HE2 -0.02 0.05 0.04 -0.04 2.99 3.01 1qypA13 LYS 9 HE3 -0.04 -0.09 0.09 -0.04 2.99 2.90 1qypA13 THR 10 H -0.10 -0.22 -0.76 -0.55 8.28 6.65 1qypA13 THR 10 HA -0.03 0.05 0.37 -0.75 4.39 4.03 1qypA13 THR 10 HB -0.08 -0.08 0.09 -0.04 4.32 4.21 1qypA13 THR 10 HG23 -0.07 -0.03 -0.08 -0.04 1.22 1.01 1qypA13 LEU 11 H -0.09 -0.04 0.04 -0.55 8.37 7.72 1qypA13 LEU 11 HA -0.15 -0.05 0.43 -0.75 4.35 3.82 1qypA13 LEU 11 HB2 -0.25 -0.11 -0.57 -0.04 1.64 0.67 1qypA13 LEU 11 HB3 -0.15 0.19 0.31 -0.04 1.64 1.95 1qypA13 LEU 11 HG -0.19 0.08 0.04 -0.04 1.64 1.53 1qypA13 LEU 11 HD13 -0.35 -0.03 -0.02 -0.04 0.93 0.49 1qypA13 LEU 11 HD23 -0.38 -0.02 -0.05 -0.04 0.89 0.40 1qypA13 PRO 12 HA 0.08 0.04 0.37 -0.51 4.44 4.41 1qypA13 PRO 12 HB2 0.00 0.07 0.01 -0.04 2.28 2.32 1qypA13 PRO 12 HB3 0.08 -0.00 0.15 -0.04 2.02 2.20 1qypA13 PRO 12 HG2 -0.48 0.08 0.12 -0.04 2.03 1.71 1qypA13 PRO 12 HG3 -0.11 0.00 0.11 -0.04 2.03 2.00 1qypA13 PRO 12 HD2 -0.25 0.13 0.25 -0.04 3.68 3.77 1qypA13 PRO 12 HD3 -0.12 0.03 0.21 -0.04 3.65 3.74 1qypA13 THR 13 H 0.23 0.11 0.22 -0.55 8.28 8.29 1qypA13 THR 13 HA 0.37 0.12 1.01 -0.75 4.39 5.13 1qypA13 THR 13 HB -0.00 -0.00 -0.04 -0.04 4.32 4.24 1qypA13 THR 13 HG23 -0.10 0.06 -0.30 -0.04 1.22 0.83 1qypA13 THR 14 H 0.29 0.69 0.31 -0.55 8.28 9.02 1qypA13 THR 14 HA 0.04 0.16 0.87 -0.75 4.39 4.70 1qypA13 THR 14 HB -0.55 0.01 -0.20 -0.04 4.32 3.54 1qypA13 THR 14 HG23 -0.04 0.01 -0.26 -0.04 1.22 0.89 1qypA13 LYS 15 H -0.08 0.13 0.13 -0.55 8.42 8.05 1qypA13 LYS 15 HA -0.03 0.12 0.81 -0.75 4.32 4.47 1qypA13 LYS 15 HB2 -0.06 -0.04 0.23 -0.04 1.87 1.96 1qypA13 LYS 15 HB3 -0.04 0.07 0.09 -0.04 1.79 1.87 1qypA13 LYS 15 HG2 -0.01 -0.05 -0.11 -0.04 1.46 1.24 1qypA13 LYS 15 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1qypA13 LYS 15 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1qypA13 LYS 15 HD3 -0.01 0.10 0.05 -0.04 1.68 1.78 1qypA13 LYS 15 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1qypA13 LYS 15 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1qypA13 ILE 16 H -0.01 0.29 0.27 -0.55 8.25 8.24 1qypA13 ILE 16 HA -0.07 0.11 0.54 -0.75 4.18 4.01 1qypA13 ILE 16 HB -0.28 0.03 -0.50 -0.04 1.89 1.10 1qypA13 ILE 16 HG12 0.20 0.12 0.01 -0.04 1.49 1.77 1qypA13 ILE 16 HG13 -0.05 -0.01 0.11 -0.04 1.21 1.22 1qypA13 ILE 16 HG23 0.20 0.00 -0.41 -0.04 0.93 0.68 1qypA13 ILE 16 HD13 -0.36 -0.01 -0.10 -0.04 0.88 0.38 1qypA13 THR 17 H -0.04 0.12 0.05 -0.55 8.28 7.87 1qypA13 THR 17 HA -0.02 0.30 0.80 -0.75 4.39 4.72 1qypA13 THR 17 HB -0.14 -0.03 -0.12 -0.04 4.32 3.99 1qypA13 THR 17 HG23 -0.05 -0.00 0.03 -0.04 1.22 1.15 1qypA13 CYS 18 H -0.08 0.46 0.02 -0.55 8.50 8.36 1qypA13 CYS 18 HA -0.59 0.30 0.90 -0.75 4.58 4.43 1qypA13 CYS 18 HB2 0.13 0.14 -0.05 -0.04 2.97 3.15 1qypA13 CYS 18 HB3 0.02 -0.20 0.29 -0.04 2.97 3.05 1qypA13 PRO 19 HA -0.12 0.13 0.32 -0.51 4.44 4.26 1qypA13 PRO 19 HB2 -0.10 0.06 -0.01 -0.04 2.28 2.19 1qypA13 PRO 19 HB3 -0.14 0.05 0.09 -0.04 2.02 1.98 1qypA13 PRO 19 HG2 -0.19 0.05 0.02 -0.04 2.03 1.87 1qypA13 PRO 19 HG3 -0.37 0.07 0.02 -0.04 2.03 1.71 1qypA13 PRO 19 HD2 -0.60 0.07 0.17 -0.04 3.68 3.28 1qypA13 PRO 19 HD3 -0.79 0.30 0.01 -0.04 3.65 3.13 1qypA13 LYS 20 H -0.03 -0.15 -0.76 -0.55 8.42 6.93 1qypA13 LYS 20 HA -0.13 0.24 0.70 -0.75 4.32 4.37 1qypA13 LYS 20 HB2 -0.21 -0.08 0.05 -0.04 1.87 1.59 1qypA13 LYS 20 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.70 1qypA13 LYS 20 HG2 -0.34 0.03 -0.04 -0.04 1.46 1.07 1qypA13 LYS 20 HG3 -0.19 0.07 0.00 -0.04 1.46 1.30 1qypA13 LYS 20 HD2 -0.48 -0.05 -0.26 -0.04 1.69 0.86 1qypA13 LYS 20 HD3 -1.81 -0.01 -0.06 -0.04 1.68 -0.24 1qypA13 LYS 20 HE2 -0.20 0.02 -0.02 -0.04 2.99 2.75 1qypA13 LYS 20 HE3 -0.16 0.03 -0.01 -0.04 2.99 2.81 1qypA13 CYS 21 H 0.03 -0.08 0.10 -0.55 8.50 8.00 1qypA13 CYS 21 HA 0.00 0.25 0.70 -0.75 4.58 4.78 1qypA13 CYS 21 HB2 0.03 0.10 0.05 -0.04 2.97 3.12 1qypA13 CYS 21 HB3 0.05 -0.01 0.05 -0.04 2.97 3.02 1qypA13 GLY 22 H -0.00 -0.01 0.08 -0.55 8.43 7.95 1qypA13 GLY 22 HA2 -0.03 0.11 0.34 -0.51 4.01 3.92 1qypA13 GLY 22 HA3 -0.01 0.20 0.79 -0.51 4.01 4.48 1qypA13 ASN 23 H 0.03 -0.19 0.12 -0.55 8.53 7.94 1qypA13 ASN 23 HA 0.03 0.14 0.36 -0.75 4.76 4.54 1qypA13 ASN 23 HB2 0.08 -0.07 0.11 -0.04 2.88 2.97 1qypA13 ASN 23 HB3 0.10 -0.00 0.09 -0.04 2.79 2.94 1qypA13 ASN 23 HD21 0.04 0.11 0.07 -0.04 7.03 7.21 1qypA13 ASN 23 HD22 0.04 0.16 0.02 -0.04 7.74 7.92 1qypA13 ASP 24 H 0.03 0.09 0.21 -0.55 8.40 8.18 1qypA13 ASP 24 HA -0.00 0.19 0.95 -0.75 4.63 5.02 1qypA13 ASP 24 HB2 -0.00 0.00 0.16 -0.04 2.71 2.83 1qypA13 ASP 24 HB3 0.00 0.05 -0.00 -0.04 2.70 2.70 1qypA13 THR 25 H 0.05 -0.08 0.12 -0.55 8.28 7.82 1qypA13 THR 25 HA 0.02 -0.01 0.92 -0.75 4.39 4.56 1qypA13 THR 25 HB -0.02 -0.07 0.00 -0.04 4.32 4.19 1qypA13 THR 25 HG23 -0.03 0.05 0.05 -0.04 1.22 1.25 1qypA13 ALA 26 H 0.01 0.57 0.26 -0.55 8.40 8.69 1qypA13 ALA 26 HA -0.02 0.03 0.55 -0.75 4.34 4.14 1qypA13 ALA 26 HB3 0.25 -0.03 -0.75 -0.04 1.41 0.84 1qypA13 TYR 27 H 0.19 0.99 0.30 -0.55 8.29 9.23 1qypA13 TYR 27 HA 0.26 0.11 0.72 -0.75 4.56 4.90 1qypA13 TYR 27 HB2 0.31 -0.15 0.12 -0.04 3.06 3.29 1qypA13 TYR 27 HB3 0.11 0.14 0.11 -0.04 2.98 3.30 1qypA13 TYR 27 HD2 0.09 0.19 0.03 -0.04 7.15 7.42 1qypA13 TYR 27 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 1qypA13 TRP 28 H 0.16 0.45 0.21 -0.55 7.97 8.24 1qypA13 TRP 28 HA -0.07 0.43 0.98 -0.75 4.62 5.21 1qypA13 TRP 28 HB2 0.20 -0.02 -0.09 -0.04 3.23 3.27 1qypA13 TRP 28 HB3 0.41 0.00 -0.39 -0.04 3.23 3.21 1qypA13 TRP 28 HD1 0.14 -0.12 -0.30 -0.04 7.22 6.90 1qypA13 TRP 28 HE1 0.09 0.07 -0.31 -0.04 10.20 10.02 1qypA13 TRP 28 HE3 0.02 0.04 -0.43 -0.04 7.59 7.17 1qypA13 TRP 28 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.42 1qypA13 TRP 28 HZ3 0.04 -0.03 -0.12 -0.04 7.13 6.98 1qypA13 TRP 28 HH2 0.06 -0.01 -0.04 -0.04 7.19 7.15 1qypA13 TRP 29 H -0.52 0.44 0.29 -0.55 7.97 7.63 1qypA13 TRP 29 HA -0.30 0.10 0.64 -0.75 4.62 4.31 1qypA13 TRP 29 HB2 -0.17 0.00 0.16 -0.04 3.23 3.18 1qypA13 TRP 29 HB3 -0.28 0.09 -0.18 -0.04 3.23 2.82 1qypA13 TRP 29 HD1 -0.13 0.20 -0.18 -0.04 7.22 7.07 1qypA13 TRP 29 HE1 -0.36 0.02 -0.09 -0.04 10.20 9.72 1qypA13 TRP 29 HE3 -0.06 -0.14 -0.47 -0.04 7.59 6.88 1qypA13 TRP 29 HZ2 -0.08 0.03 -0.12 -0.04 7.44 7.23 1qypA13 TRP 29 HZ3 0.05 -0.13 -0.26 -0.04 7.13 6.76 1qypA13 TRP 29 HH2 -0.05 -0.04 -0.25 -0.04 7.19 6.81 1qypA13 GLU 30 H 0.18 0.15 0.22 -0.55 8.60 8.60 1qypA13 GLU 30 HA -0.04 0.25 1.16 -0.75 4.29 4.91 1qypA13 GLU 30 HB2 0.06 -0.06 0.13 -0.04 2.09 2.17 1qypA13 GLU 30 HB3 0.14 -0.05 -0.00 -0.04 1.99 2.04 1qypA13 GLU 30 HG2 0.10 -0.04 0.16 -0.04 2.34 2.52 1qypA13 GLU 30 HG3 0.07 0.11 -0.09 -0.04 2.34 2.39 1qypA13 MET 31 H 0.03 0.63 0.42 -0.55 8.47 9.01 1qypA13 MET 31 HA 0.05 0.20 0.92 -0.75 4.52 4.94 1qypA13 MET 31 HB2 0.16 -0.03 0.02 -0.04 2.15 2.26 1qypA13 MET 31 HB3 0.03 0.06 0.09 -0.04 2.03 2.17 1qypA13 MET 31 HG2 0.01 0.10 -0.09 -0.04 2.63 2.61 1qypA13 MET 31 HG3 -0.69 -0.04 -0.11 -0.04 2.56 1.68 1qypA13 MET 31 HE3 -0.58 0.00 -0.03 -0.04 2.10 1.45 1qypA13 GLN 32 H 0.01 0.20 0.20 -0.55 8.47 8.33 1qypA13 GLN 32 HA 0.02 0.21 0.79 -0.75 4.36 4.63 1qypA13 GLN 32 HB2 0.01 0.07 0.05 -0.04 2.15 2.24 1qypA13 GLN 32 HB3 0.02 0.04 -0.18 -0.04 2.02 1.86 1qypA13 GLN 32 HG2 0.01 -0.10 0.07 -0.04 2.40 2.34 1qypA13 GLN 32 HG3 0.01 0.05 -0.20 -0.04 2.39 2.21 1qypA13 GLN 32 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 1qypA13 GLN 32 HE22 0.01 -0.06 0.00 -0.04 7.69 7.60 1qypA13 THR 33 H 0.01 0.08 0.12 -0.55 8.28 7.95 1qypA13 THR 33 HA 0.01 0.20 0.85 -0.75 4.39 4.70 1qypA13 THR 33 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 1qypA13 THR 33 HG23 0.02 0.07 -0.26 -0.04 1.22 1.01 1qypA13 ARG 34 H 0.01 0.01 0.13 -0.55 8.46 8.06 1qypA13 ARG 34 HA 0.01 0.26 0.73 -0.75 4.34 4.58 1qypA13 ARG 34 HB2 0.01 -0.01 0.01 -0.04 1.90 1.88 1qypA13 ARG 34 HB3 0.01 -0.10 0.17 -0.04 1.80 1.84 1qypA13 ARG 34 HG2 0.01 0.37 -0.48 -0.04 1.67 1.54 1qypA13 ARG 34 HG3 0.01 -0.04 -0.26 -0.04 1.67 1.33 1qypA13 ARG 34 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1qypA13 ARG 34 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1qypA13 ALA 35 H 0.01 0.14 0.10 -0.55 8.40 8.10 1qypA13 ALA 35 HA 0.01 0.03 0.40 -0.75 4.34 4.02 1qypA13 ALA 35 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.25 1qypA13 GLY 36 H 0.01 0.16 0.30 -0.55 8.43 8.36 1qypA13 GLY 36 HA2 0.00 0.14 0.52 -0.51 4.01 4.17 1qypA13 GLY 36 HA3 0.01 -0.08 0.38 -0.51 4.01 3.81 1qypA13 ASP 37 H 0.01 0.08 0.16 -0.55 8.40 8.11 1qypA13 ASP 37 HA 0.01 0.24 0.85 -0.75 4.63 4.98 1qypA13 ASP 37 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 1qypA13 ASP 37 HB3 0.01 0.02 0.06 -0.04 2.70 2.76 1qypA13 GLU 38 H 0.01 -0.14 0.06 -0.55 8.60 7.98 1qypA13 GLU 38 HA 0.02 0.02 0.38 -0.75 4.29 3.95 1qypA13 GLU 38 HB2 0.02 0.08 0.11 -0.04 2.09 2.25 1qypA13 GLU 38 HB3 0.01 -0.12 0.16 -0.04 1.99 2.00 1qypA13 GLU 38 HG2 0.01 -0.13 -0.03 -0.04 2.34 2.15 1qypA13 GLU 38 HG3 0.01 0.31 -0.25 -0.04 2.34 2.37 1qypA13 PRO 39 HA 0.03 0.12 0.41 -0.51 4.44 4.50 1qypA13 PRO 39 HB2 0.03 0.04 -0.03 -0.04 2.28 2.27 1qypA13 PRO 39 HB3 0.05 0.01 0.11 -0.04 2.02 2.14 1qypA13 PRO 39 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1qypA13 PRO 39 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1qypA13 PRO 39 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1qypA13 PRO 39 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1qypA13 SER 40 H 0.01 0.08 0.07 -0.55 8.46 8.08 1qypA13 SER 40 HA -0.01 0.06 0.48 -0.75 4.49 4.27 1qypA13 SER 40 HB2 0.01 0.19 -0.49 -0.04 3.95 3.62 1qypA13 SER 40 HB3 -0.01 -0.13 0.02 -0.04 3.93 3.77 1qypA13 THR 41 H -0.01 0.25 0.13 -0.55 8.28 8.10 1qypA13 THR 41 HA -0.20 0.23 0.85 -0.75 4.39 4.51 1qypA13 THR 41 HB 0.07 -0.02 0.02 -0.04 4.32 4.34 1qypA13 THR 41 HG23 -0.37 -0.01 -0.08 -0.04 1.22 0.72 1qypA13 ILE 42 H -0.34 0.09 0.13 -0.55 8.25 7.58 1qypA13 ILE 42 HA -0.29 0.39 1.21 -0.75 4.18 4.74 1qypA13 ILE 42 HB -0.36 -0.15 0.12 -0.04 1.89 1.45 1qypA13 ILE 42 HG12 0.02 0.00 -0.17 -0.04 1.49 1.31 1qypA13 ILE 42 HG13 -0.04 0.08 -0.19 -0.04 1.21 1.01 1qypA13 ILE 42 HG23 -0.78 0.03 -0.17 -0.04 0.93 -0.03 1qypA13 ILE 42 HD13 -0.06 -0.02 -0.24 -0.04 0.88 0.51 1qypA13 PHE 43 H -0.90 0.35 0.21 -0.55 8.34 7.45 1qypA13 PHE 43 HA -0.87 0.30 0.90 -0.75 4.62 4.20 1qypA13 PHE 43 HB2 -1.92 -0.03 0.09 -0.04 3.15 1.25 1qypA13 PHE 43 HB3 -0.71 0.01 -0.03 -0.04 3.06 2.29 1qypA13 PHE 43 HD2 -0.27 -0.04 -0.18 -0.04 7.28 6.75 1qypA13 PHE 43 HE2 -0.07 -0.03 -0.13 -0.04 7.38 7.11 1qypA13 PHE 43 HZ -0.05 0.00 -0.08 -0.04 7.32 7.14 1qypA13 TYR 44 H -1.23 0.20 0.03 -0.55 8.29 6.74 1qypA13 TYR 44 HA -0.51 0.51 0.96 -0.75 4.56 4.77 1qypA13 TYR 44 HB2 -2.54 -0.13 0.08 -0.04 3.06 0.44 1qypA13 TYR 44 HB3 -0.76 0.00 -0.13 -0.04 2.98 2.05 1qypA13 TYR 44 HD2 0.04 0.12 -0.17 -0.04 7.15 7.09 1qypA13 TYR 44 HE2 -0.02 -0.03 -0.15 -0.04 6.85 6.61 1qypA13 LYS 45 H 0.39 0.56 0.10 -0.55 8.42 8.91 1qypA13 LYS 45 HA 0.03 0.27 0.82 -0.75 4.32 4.69 1qypA13 LYS 45 HB2 0.68 0.02 0.09 -0.04 1.87 2.62 1qypA13 LYS 45 HB3 0.51 0.03 0.08 -0.04 1.79 2.37 1qypA13 LYS 45 HG2 0.24 -0.01 -0.33 -0.04 1.46 1.32 1qypA13 LYS 45 HG3 0.47 -0.02 -0.18 -0.04 1.46 1.69 1qypA13 LYS 45 HD2 -0.11 0.02 -0.07 -0.04 1.69 1.49 1qypA13 LYS 45 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.63 1qypA13 LYS 45 HE2 0.13 0.00 -0.20 -0.04 2.99 2.88 1qypA13 LYS 45 HE3 0.04 0.02 -0.09 -0.04 2.99 2.91 1qypA13 CYS 46 H 0.45 0.78 0.48 -0.55 8.50 9.66 1qypA13 CYS 46 HA 0.34 0.32 0.62 -0.75 4.58 5.11 1qypA13 CYS 46 HB2 0.52 0.08 0.14 -0.04 2.97 3.67 1qypA13 CYS 46 HB3 0.51 -0.07 0.36 -0.04 2.97 3.73 1qypA13 THR 47 H 0.07 0.46 0.14 -0.55 8.28 8.40 1qypA13 THR 47 HA 0.25 0.24 0.80 -0.75 4.39 4.93 1qypA13 THR 47 HB -0.11 0.07 0.10 -0.04 4.32 4.34 1qypA13 THR 47 HG23 -0.70 0.03 -0.29 -0.04 1.22 0.22 1qypA13 LYS 48 H 0.18 -0.04 -0.31 -0.55 8.42 7.69 1qypA13 LYS 48 HA 0.09 0.22 0.63 -0.75 4.32 4.50 1qypA13 LYS 48 HB2 0.07 0.11 -0.21 -0.04 1.87 1.80 1qypA13 LYS 48 HB3 0.10 -0.23 0.04 -0.04 1.79 1.66 1qypA13 LYS 48 HG2 0.06 -0.03 -0.10 -0.04 1.46 1.34 1qypA13 LYS 48 HG3 0.06 0.06 -0.14 -0.04 1.46 1.40 1qypA13 LYS 48 HD2 0.05 0.06 0.07 -0.04 1.69 1.83 1qypA13 LYS 48 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 1qypA13 LYS 48 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1qypA13 LYS 48 HE3 0.03 0.01 -0.03 -0.04 2.99 2.97 1qypA13 CYS 49 H 0.15 -0.07 0.13 -0.55 8.50 8.16 1qypA13 CYS 49 HA 0.09 0.29 0.82 -0.75 4.58 5.02 1qypA13 CYS 49 HB2 0.08 0.12 0.04 -0.04 2.97 3.17 1qypA13 CYS 49 HB3 0.09 -0.02 0.01 -0.04 2.97 3.00 1qypA13 GLY 50 H 0.21 -0.24 0.03 -0.55 8.43 7.89 1qypA13 GLY 50 HA2 0.22 0.14 0.28 -0.51 4.01 4.14 1qypA13 GLY 50 HA3 0.15 0.21 0.66 -0.51 4.01 4.51 1qypA13 HIS 51 H 0.39 -0.02 0.20 -0.55 8.41 8.43 1qypA13 HIS 51 HA 0.24 0.30 0.93 -0.75 4.63 5.35 1qypA13 HIS 51 HB2 0.19 0.07 -0.09 -0.04 3.26 3.39 1qypA13 HIS 51 HB3 0.33 -0.19 0.14 -0.04 3.20 3.44 1qypA13 HIS 51 HD2 -0.04 -0.22 -0.03 -0.04 6.97 6.64 1qypA13 HIS 51 HE1 0.21 0.08 -0.02 -0.04 7.75 7.98 1qypA13 THR 52 H 0.14 0.27 0.19 -0.55 8.28 8.32 1qypA13 THR 52 HA -0.47 0.53 1.04 -0.75 4.39 4.73 1qypA13 THR 52 HB 0.20 -0.05 -0.34 -0.04 4.32 4.09 1qypA13 THR 52 HG23 0.28 0.02 -0.13 -0.04 1.22 1.35 1qypA13 TRP 53 H -1.20 0.24 0.20 -0.55 7.97 6.66 1qypA13 TRP 53 HA -0.09 0.23 0.88 -0.75 4.62 4.89 1qypA13 TRP 53 HB2 -0.07 -0.07 0.26 -0.04 3.23 3.31 1qypA13 TRP 53 HB3 -0.07 0.01 -0.01 -0.04 3.23 3.11 1qypA13 TRP 53 HD1 0.04 0.19 0.01 -0.04 7.22 7.41 1qypA13 TRP 53 HE1 0.19 -0.02 -0.06 -0.04 10.20 10.27 1qypA13 TRP 53 HE3 -0.70 -0.19 -0.33 -0.04 7.59 6.34 1qypA13 TRP 53 HZ2 -0.04 -0.07 -0.17 -0.04 7.44 7.12 1qypA13 TRP 53 HZ3 -0.03 -0.10 0.00 -0.04 7.13 6.96 1qypA13 TRP 53 HH2 0.06 -0.13 -0.19 -0.04 7.19 6.89 1qypA13 ARG 54 H 0.12 0.20 0.24 -0.55 8.46 8.47 1qypA13 ARG 54 HA -1.03 0.24 0.95 -0.75 4.34 3.75 1qypA13 ARG 54 HB2 -0.71 0.01 0.02 -0.04 1.90 1.19 1qypA13 ARG 54 HB3 -1.13 0.03 -0.17 -0.04 1.80 0.49 1qypA13 ARG 54 HG2 -0.07 0.00 0.13 -0.04 1.67 1.69 1qypA13 ARG 54 HG3 -0.20 0.04 -0.01 -0.04 1.67 1.45 1qypA13 ARG 54 HD2 -0.22 0.03 -0.17 -0.04 3.22 2.82 1qypA13 ARG 54 HD3 0.04 -0.05 0.10 -0.04 3.22 3.26 1qypA13 SER 55 H -0.56 0.23 0.27 -0.55 8.46 7.85 1qypA13 SER 55 HA 0.10 0.17 0.78 -0.75 4.49 4.78 1qypA13 SER 55 HB2 -0.22 -0.07 0.19 -0.04 3.95 3.81 1qypA13 SER 55 HB3 0.06 -0.05 0.14 -0.04 3.93 4.04 1qypA13 TYR 56 H 0.04 0.08 0.02 -0.55 8.29 7.89 1qypA13 TYR 56 HA -0.05 0.13 0.54 -0.75 4.56 4.43 1qypA13 TYR 56 HB2 -0.01 -0.04 -0.29 -0.04 3.06 2.67 1qypA13 TYR 56 HB3 -0.01 -0.04 0.11 -0.04 2.98 3.00 1qypA13 TYR 56 HD2 -0.02 -0.03 -0.09 -0.04 7.15 6.97 1qypA13 TYR 56 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 1qypA13 GLU 57 H 0.17 0.17 0.06 -0.55 8.60 8.45 1qypA13 GLU 57 HA 0.05 0.29 0.74 -0.75 4.29 4.62 1qypA13 GLU 57 HB2 0.07 -0.03 0.02 -0.04 2.09 2.11 1qypA13 GLU 57 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1qypA13 GLU 57 HG2 0.03 -0.01 0.00 -0.04 2.34 2.32 1qypA13 GLU 57 HG3 0.03 0.02 0.05 -0.04 2.34 2.40