============================================================================= 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 3.527 1.158 -24.381 -99.200 -91.000 TYR 27 0.840 -4.383 9.037 -6.943 -99.200 -91.000 TRP 28 1.040 -8.032 3.500 -1.717 -99.200 -91.000 TRP6 28 1.020 -9.009 1.316 -1.882 -99.200 -91.000 TRP 29 1.040 -2.211 -0.246 -5.555 -99.200 -91.000 TRP6 29 1.020 -1.471 2.022 -5.332 -99.200 -91.000 PHE 43 1.000 2.928 -1.357 -2.648 -99.200 -91.000 TYR 44 0.840 -2.698 3.488 1.866 -99.200 -91.000 HIS 51 0.900 6.775 8.260 -2.023 -99.200 -91.000 TRP 53 1.040 2.440 5.391 1.892 -99.200 -91.000 TRP6 53 1.020 1.925 7.291 0.526 -99.200 -91.000 TYR 56 0.840 3.020 -1.922 7.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA1 GLY 1 HA2 0.01 -0.07 0.20 -0.51 4.01 3.64 1qypA1 GLY 1 HA3 0.01 -0.01 0.19 -0.51 4.01 3.69 1qypA1 SER 2 H 0.03 -0.05 0.15 -0.55 8.46 8.05 1qypA1 SER 2 HA 0.02 0.19 0.86 -0.75 4.49 4.80 1qypA1 SER 2 HB2 0.04 -0.03 -0.03 -0.04 3.95 3.89 1qypA1 SER 2 HB3 0.02 0.06 -0.02 -0.04 3.93 3.95 1qypA1 HIS 3 H 0.11 -0.07 0.19 -0.55 8.41 8.10 1qypA1 HIS 3 HA -0.02 0.18 0.72 -0.75 4.63 4.75 1qypA1 HIS 3 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.28 1qypA1 HIS 3 HB3 -0.02 0.02 0.02 -0.04 3.20 3.17 1qypA1 HIS 3 HD2 -0.03 0.00 0.03 -0.04 6.97 6.92 1qypA1 HIS 3 HE1 -0.02 -0.00 0.04 -0.04 7.75 7.72 1qypA1 MET 4 H -0.75 0.25 0.22 -0.55 8.47 7.64 1qypA1 MET 4 HA -0.10 0.10 0.46 -0.75 4.52 4.23 1qypA1 MET 4 HB2 -0.11 -0.12 0.07 -0.04 2.15 1.96 1qypA1 MET 4 HB3 -0.09 0.23 -0.28 -0.04 2.03 1.85 1qypA1 MET 4 HG2 -0.16 0.07 -0.21 -0.04 2.63 2.28 1qypA1 MET 4 HG3 -0.25 -0.01 -0.17 -0.04 2.56 2.09 1qypA1 MET 4 HE3 -0.12 0.00 -0.08 -0.04 2.10 1.86 1qypA1 GLU 5 H -0.12 0.15 0.00 -0.55 8.60 8.08 1qypA1 GLU 5 HA -0.15 0.13 0.54 -0.75 4.29 4.06 1qypA1 GLU 5 HB2 -0.09 -0.08 -0.31 -0.04 2.09 1.58 1qypA1 GLU 5 HB3 -0.11 -0.00 0.19 -0.04 1.99 2.02 1qypA1 GLU 5 HG2 -0.08 -0.03 0.07 -0.04 2.34 2.26 1qypA1 GLU 5 HG3 -0.12 0.25 0.25 -0.04 2.34 2.68 1qypA1 GLN 6 H -0.14 0.11 0.08 -0.55 8.47 7.98 1qypA1 GLN 6 HA -0.20 0.17 0.74 -0.75 4.36 4.31 1qypA1 GLN 6 HB2 -0.12 -0.01 0.07 -0.04 2.15 2.04 1qypA1 GLN 6 HB3 -0.16 0.05 -0.01 -0.04 2.02 1.87 1qypA1 GLN 6 HG2 -0.14 0.03 -0.13 -0.04 2.40 2.12 1qypA1 GLN 6 HG3 -0.10 -0.02 -0.02 -0.04 2.39 2.21 1qypA1 GLN 6 HE21 -0.13 0.00 -0.02 -0.04 6.97 6.77 1qypA1 GLN 6 HE22 -0.07 0.02 -0.03 -0.04 7.69 7.57 1qypA1 ASP 7 H -0.29 0.24 0.15 -0.55 8.40 7.96 1qypA1 ASP 7 HA -0.19 0.11 0.81 -0.75 4.63 4.60 1qypA1 ASP 7 HB2 -0.29 0.03 -0.00 -0.04 2.71 2.40 1qypA1 ASP 7 HB3 -0.23 -0.06 -0.08 -0.04 2.70 2.30 1qypA1 LEU 8 H -0.21 0.01 0.12 -0.55 8.37 7.76 1qypA1 LEU 8 HA -0.76 0.27 0.86 -0.75 4.35 3.97 1qypA1 LEU 8 HB2 -0.17 -0.09 0.06 -0.04 1.64 1.39 1qypA1 LEU 8 HB3 -0.22 0.07 -0.04 -0.04 1.64 1.41 1qypA1 LEU 8 HG -0.47 0.15 -0.07 -0.04 1.64 1.21 1qypA1 LEU 8 HD13 -0.16 -0.06 -0.38 -0.04 0.93 0.29 1qypA1 LEU 8 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.74 1qypA1 LYS 9 H -0.12 0.02 0.17 -0.55 8.42 7.93 1qypA1 LYS 9 HA 0.03 0.07 0.37 -0.75 4.32 4.03 1qypA1 LYS 9 HB2 -0.05 -0.09 0.18 -0.04 1.87 1.88 1qypA1 LYS 9 HB3 -0.04 0.03 -0.04 -0.04 1.79 1.70 1qypA1 LYS 9 HG2 0.01 0.05 0.10 -0.04 1.46 1.58 1qypA1 LYS 9 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 1qypA1 LYS 9 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 1qypA1 LYS 9 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1qypA1 LYS 9 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1qypA1 LYS 9 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1qypA1 THR 10 H -0.14 -0.23 -0.73 -0.55 8.28 6.63 1qypA1 THR 10 HA -0.05 0.13 0.57 -0.75 4.39 4.28 1qypA1 THR 10 HB -0.13 -0.06 0.06 -0.04 4.32 4.14 1qypA1 THR 10 HG23 -0.07 0.02 -0.05 -0.04 1.22 1.07 1qypA1 LEU 11 H -0.12 0.01 0.04 -0.55 8.37 7.76 1qypA1 LEU 11 HA -0.24 -0.00 0.42 -0.75 4.35 3.78 1qypA1 LEU 11 HB2 -0.12 0.29 0.19 -0.04 1.64 1.95 1qypA1 LEU 11 HB3 -0.24 0.00 0.03 -0.04 1.64 1.39 1qypA1 LEU 11 HG -0.25 -0.25 -0.80 -0.04 1.64 0.30 1qypA1 LEU 11 HD13 -0.50 -0.01 -0.13 -0.04 0.93 0.25 1qypA1 LEU 11 HD23 -0.26 0.00 -0.01 -0.04 0.89 0.58 1qypA1 PRO 12 HA 0.09 0.02 0.38 -0.51 4.44 4.42 1qypA1 PRO 12 HB2 0.58 0.07 0.02 -0.04 2.28 2.90 1qypA1 PRO 12 HB3 0.20 0.00 0.12 -0.04 2.02 2.30 1qypA1 PRO 12 HG2 -0.20 0.05 0.12 -0.04 2.03 1.96 1qypA1 PRO 12 HG3 0.04 0.01 0.11 -0.04 2.03 2.15 1qypA1 PRO 12 HD2 -0.52 0.13 0.26 -0.04 3.68 3.52 1qypA1 PRO 12 HD3 -0.15 0.04 0.20 -0.04 3.65 3.70 1qypA1 THR 13 H 0.17 0.05 0.20 -0.55 8.28 8.15 1qypA1 THR 13 HA 0.26 0.06 0.68 -0.75 4.39 4.64 1qypA1 THR 13 HB -0.08 -0.02 -0.04 -0.04 4.32 4.15 1qypA1 THR 13 HG23 -0.17 0.04 -0.04 -0.04 1.22 1.01 1qypA1 THR 14 H 0.27 0.84 0.35 -0.55 8.28 9.19 1qypA1 THR 14 HA 0.06 0.14 0.86 -0.75 4.39 4.69 1qypA1 THR 14 HB -0.22 0.04 -0.21 -0.04 4.32 3.89 1qypA1 THR 14 HG23 -0.04 0.00 -0.24 -0.04 1.22 0.89 1qypA1 LYS 15 H -0.05 0.13 0.12 -0.55 8.42 8.07 1qypA1 LYS 15 HA -0.01 0.08 0.69 -0.75 4.32 4.32 1qypA1 LYS 15 HB2 -0.04 -0.03 0.22 -0.04 1.87 1.98 1qypA1 LYS 15 HB3 -0.02 0.07 0.10 -0.04 1.79 1.90 1qypA1 LYS 15 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.33 1qypA1 LYS 15 HG3 -0.02 0.00 0.08 -0.04 1.46 1.48 1qypA1 LYS 15 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1qypA1 LYS 15 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1qypA1 LYS 15 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1qypA1 LYS 15 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.95 1qypA1 ILE 16 H -0.00 0.26 0.29 -0.55 8.25 8.25 1qypA1 ILE 16 HA -0.05 0.11 0.55 -0.75 4.18 4.04 1qypA1 ILE 16 HB -0.22 0.03 -0.54 -0.04 1.89 1.12 1qypA1 ILE 16 HG12 0.21 0.07 0.03 -0.04 1.49 1.76 1qypA1 ILE 16 HG13 -0.03 0.01 0.10 -0.04 1.21 1.25 1qypA1 ILE 16 HG23 0.25 0.00 -0.43 -0.04 0.93 0.71 1qypA1 ILE 16 HD13 -0.41 -0.00 -0.10 -0.04 0.88 0.33 1qypA1 THR 17 H -0.01 0.13 0.05 -0.55 8.28 7.91 1qypA1 THR 17 HA -0.02 0.32 0.81 -0.75 4.39 4.75 1qypA1 THR 17 HB -0.13 -0.04 -0.13 -0.04 4.32 3.99 1qypA1 THR 17 HG23 -0.05 0.05 0.03 -0.04 1.22 1.22 1qypA1 CYS 18 H -0.08 0.50 -0.02 -0.55 8.50 8.36 1qypA1 CYS 18 HA -0.56 0.29 0.90 -0.75 4.58 4.45 1qypA1 CYS 18 HB2 0.10 0.11 -0.05 -0.04 2.97 3.09 1qypA1 CYS 18 HB3 0.01 -0.19 0.26 -0.04 2.97 3.01 1qypA1 PRO 19 HA -0.13 0.14 0.34 -0.51 4.44 4.28 1qypA1 PRO 19 HB2 -0.10 0.05 -0.01 -0.04 2.28 2.19 1qypA1 PRO 19 HB3 -0.15 0.06 0.09 -0.04 2.02 1.99 1qypA1 PRO 19 HG2 -0.27 0.04 0.02 -0.04 2.03 1.78 1qypA1 PRO 19 HG3 -0.44 0.08 0.03 -0.04 2.03 1.66 1qypA1 PRO 19 HD2 -0.65 0.04 0.18 -0.04 3.68 3.21 1qypA1 PRO 19 HD3 -0.88 0.35 0.08 -0.04 3.65 3.15 1qypA1 LYS 20 H -0.04 -0.15 -0.73 -0.55 8.42 6.95 1qypA1 LYS 20 HA -0.09 0.26 0.76 -0.75 4.32 4.50 1qypA1 LYS 20 HB2 -0.21 0.00 -0.00 -0.04 1.87 1.62 1qypA1 LYS 20 HB3 0.01 -0.24 0.14 -0.04 1.79 1.66 1qypA1 LYS 20 HG2 -0.19 0.07 -0.00 -0.04 1.46 1.30 1qypA1 LYS 20 HG3 -0.22 0.01 -0.04 -0.04 1.46 1.17 1qypA1 LYS 20 HD2 -0.02 -0.03 -0.46 -0.04 1.69 1.14 1qypA1 LYS 20 HD3 -0.05 0.06 -0.13 -0.04 1.68 1.52 1qypA1 LYS 20 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 1qypA1 LYS 20 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1qypA1 CYS 21 H 0.03 -0.05 0.11 -0.55 8.50 8.04 1qypA1 CYS 21 HA 0.00 0.27 0.71 -0.75 4.58 4.81 1qypA1 CYS 21 HB2 0.03 0.11 0.11 -0.04 2.97 3.19 1qypA1 CYS 21 HB3 0.05 -0.01 0.07 -0.04 2.97 3.04 1qypA1 GLY 22 H -0.01 0.08 -0.08 -0.55 8.43 7.87 1qypA1 GLY 22 HA2 -0.03 0.14 0.37 -0.51 4.01 3.97 1qypA1 GLY 22 HA3 -0.01 0.14 0.60 -0.51 4.01 4.23 1qypA1 ASN 23 H 0.03 -0.18 -0.09 -0.55 8.53 7.74 1qypA1 ASN 23 HA 0.03 0.13 0.31 -0.75 4.76 4.48 1qypA1 ASN 23 HB2 0.08 -0.07 0.11 -0.04 2.88 2.95 1qypA1 ASN 23 HB3 0.10 -0.02 0.07 -0.04 2.79 2.89 1qypA1 ASN 23 HD21 0.04 0.13 0.08 -0.04 7.03 7.23 1qypA1 ASN 23 HD22 0.04 0.16 -0.00 -0.04 7.74 7.90 1qypA1 ASP 24 H 0.03 0.08 0.20 -0.55 8.40 8.16 1qypA1 ASP 24 HA 0.00 0.22 0.99 -0.75 4.63 5.09 1qypA1 ASP 24 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1qypA1 ASP 24 HB3 0.01 -0.02 0.07 -0.04 2.70 2.71 1qypA1 THR 25 H 0.05 -0.08 0.10 -0.55 8.28 7.80 1qypA1 THR 25 HA 0.03 0.02 0.92 -0.75 4.39 4.60 1qypA1 THR 25 HB -0.02 -0.08 -0.01 -0.04 4.32 4.18 1qypA1 THR 25 HG23 -0.03 0.10 0.00 -0.04 1.22 1.25 1qypA1 ALA 26 H 0.02 0.62 0.28 -0.55 8.40 8.78 1qypA1 ALA 26 HA 0.01 0.01 0.57 -0.75 4.34 4.19 1qypA1 ALA 26 HB3 0.25 -0.03 -0.67 -0.04 1.41 0.92 1qypA1 TYR 27 H 0.25 0.97 0.28 -0.55 8.29 9.24 1qypA1 TYR 27 HA 0.22 0.10 0.56 -0.75 4.56 4.69 1qypA1 TYR 27 HB2 0.33 -0.16 0.11 -0.04 3.06 3.30 1qypA1 TYR 27 HB3 0.09 0.08 0.10 -0.04 2.98 3.21 1qypA1 TYR 27 HD2 0.07 0.19 0.05 -0.04 7.15 7.42 1qypA1 TYR 27 HE2 0.04 0.03 -0.03 -0.04 6.85 6.86 1qypA1 TRP 28 H 0.09 0.36 0.15 -0.55 7.97 8.03 1qypA1 TRP 28 HA -0.09 0.35 0.81 -0.75 4.62 4.93 1qypA1 TRP 28 HB2 0.24 -0.06 -0.07 -0.04 3.23 3.30 1qypA1 TRP 28 HB3 0.38 0.06 -0.43 -0.04 3.23 3.19 1qypA1 TRP 28 HD1 0.13 -0.18 -0.29 -0.04 7.22 6.84 1qypA1 TRP 28 HE1 0.09 -0.06 -0.44 -0.04 10.20 9.75 1qypA1 TRP 28 HE3 0.06 0.00 -0.58 -0.04 7.59 7.03 1qypA1 TRP 28 HZ2 0.07 -0.02 -0.01 -0.04 7.44 7.44 1qypA1 TRP 28 HZ3 0.07 -0.06 -0.07 -0.04 7.13 7.02 1qypA1 TRP 28 HH2 0.07 -0.02 -0.00 -0.04 7.19 7.19 1qypA1 TRP 29 H -0.51 0.42 0.28 -0.55 7.97 7.62 1qypA1 TRP 29 HA -0.01 0.12 0.64 -0.75 4.62 4.61 1qypA1 TRP 29 HB2 -0.12 -0.01 0.16 -0.04 3.23 3.22 1qypA1 TRP 29 HB3 -0.26 0.09 -0.17 -0.04 3.23 2.85 1qypA1 TRP 29 HD1 -0.09 0.26 -0.16 -0.04 7.22 7.19 1qypA1 TRP 29 HE1 -0.32 0.00 -0.10 -0.04 10.20 9.74 1qypA1 TRP 29 HE3 -0.08 -0.12 -0.38 -0.04 7.59 6.97 1qypA1 TRP 29 HZ2 -0.13 0.01 -0.13 -0.04 7.44 7.15 1qypA1 TRP 29 HZ3 0.04 -0.17 -0.28 -0.04 7.13 6.68 1qypA1 TRP 29 HH2 -0.07 -0.04 -0.27 -0.04 7.19 6.77 1qypA1 GLU 30 H 0.26 0.14 0.20 -0.55 8.60 8.65 1qypA1 GLU 30 HA -0.03 0.17 0.85 -0.75 4.29 4.52 1qypA1 GLU 30 HB2 0.06 -0.01 0.00 -0.04 2.09 2.10 1qypA1 GLU 30 HB3 0.14 0.01 0.01 -0.04 1.99 2.12 1qypA1 GLU 30 HG2 0.15 -0.04 0.18 -0.04 2.34 2.59 1qypA1 GLU 30 HG3 0.10 -0.03 -0.14 -0.04 2.34 2.22 1qypA1 MET 31 H 0.04 0.75 0.29 -0.55 8.47 9.00 1qypA1 MET 31 HA 0.08 0.15 0.81 -0.75 4.52 4.82 1qypA1 MET 31 HB2 0.29 0.00 -0.03 -0.04 2.15 2.37 1qypA1 MET 31 HB3 0.11 -0.03 0.09 -0.04 2.03 2.16 1qypA1 MET 31 HG2 0.22 0.24 -0.05 -0.04 2.63 3.01 1qypA1 MET 31 HG3 -0.17 -0.05 -0.13 -0.04 2.56 2.17 1qypA1 MET 31 HE3 -0.73 -0.01 -0.06 -0.04 2.10 1.25 1qypA1 GLN 32 H 0.05 0.18 0.09 -0.55 8.47 8.24 1qypA1 GLN 32 HA 0.03 -0.13 0.72 -0.75 4.36 4.23 1qypA1 GLN 32 HB2 0.02 0.07 0.14 -0.04 2.15 2.34 1qypA1 GLN 32 HB3 0.03 -0.02 0.15 -0.04 2.02 2.14 1qypA1 GLN 32 HG2 0.02 0.01 0.13 -0.04 2.40 2.52 1qypA1 GLN 32 HG3 0.02 0.07 0.00 -0.04 2.39 2.44 1qypA1 GLN 32 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 1qypA1 GLN 32 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 1qypA1 THR 33 H 0.03 -0.03 0.13 -0.55 8.28 7.86 1qypA1 THR 33 HA 0.02 0.25 0.81 -0.75 4.39 4.72 1qypA1 THR 33 HB 0.03 -0.10 0.13 -0.04 4.32 4.34 1qypA1 THR 33 HG23 0.05 0.09 -0.27 -0.04 1.22 1.05 1qypA1 ARG 34 H 0.02 0.08 0.04 -0.55 8.46 8.05 1qypA1 ARG 34 HA 0.01 0.19 0.62 -0.75 4.34 4.41 1qypA1 ARG 34 HB2 0.02 -0.05 0.17 -0.04 1.90 1.99 1qypA1 ARG 34 HB3 0.01 0.08 0.11 -0.04 1.80 1.96 1qypA1 ARG 34 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 1qypA1 ARG 34 HG3 0.01 -0.01 -0.09 -0.04 1.67 1.53 1qypA1 ARG 34 HD2 0.01 -0.03 0.01 -0.04 3.22 3.18 1qypA1 ARG 34 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1qypA1 ALA 35 H 0.02 0.12 -0.04 -0.55 8.40 7.95 1qypA1 ALA 35 HA 0.02 -0.03 0.35 -0.75 4.34 3.92 1qypA1 ALA 35 HB3 0.01 0.06 -0.14 -0.04 1.41 1.31 1qypA1 GLY 36 H 0.02 -0.05 0.05 -0.55 8.43 7.90 1qypA1 GLY 36 HA2 0.02 0.13 0.34 -0.51 4.01 3.99 1qypA1 GLY 36 HA3 0.02 0.08 0.40 -0.51 4.01 4.00 1qypA1 ASP 37 H 0.02 -0.03 0.01 -0.55 8.40 7.86 1qypA1 ASP 37 HA 0.03 0.12 0.44 -0.75 4.63 4.47 1qypA1 ASP 37 HB2 0.03 0.28 0.07 -0.04 2.71 3.04 1qypA1 ASP 37 HB3 0.02 -0.20 -0.19 -0.04 2.70 2.30 1qypA1 GLU 38 H 0.02 0.02 -0.06 -0.55 8.60 8.04 1qypA1 GLU 38 HA 0.04 0.18 0.55 -0.75 4.29 4.30 1qypA1 GLU 38 HB2 0.04 0.04 -0.49 -0.04 2.09 1.64 1qypA1 GLU 38 HB3 -0.05 -0.07 -0.03 -0.04 1.99 1.79 1qypA1 GLU 38 HG2 0.09 -0.01 0.02 -0.04 2.34 2.39 1qypA1 GLU 38 HG3 0.03 0.11 -0.17 -0.04 2.34 2.28 1qypA1 PRO 39 HA 0.01 -0.06 0.35 -0.51 4.44 4.23 1qypA1 PRO 39 HB2 0.01 0.08 0.01 -0.04 2.28 2.35 1qypA1 PRO 39 HB3 0.01 0.06 0.09 -0.04 2.02 2.15 1qypA1 PRO 39 HG2 0.02 0.09 0.08 -0.04 2.03 2.18 1qypA1 PRO 39 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1qypA1 PRO 39 HD2 0.03 0.21 0.15 -0.04 3.68 4.03 1qypA1 PRO 39 HD3 0.02 0.01 0.02 -0.04 3.65 3.66 1qypA1 SER 40 H 0.02 -0.06 0.19 -0.55 8.46 8.06 1qypA1 SER 40 HA 0.02 -0.11 0.29 -0.75 4.49 3.94 1qypA1 SER 40 HB2 0.01 0.16 0.17 -0.04 3.95 4.24 1qypA1 SER 40 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 1qypA1 THR 41 H 0.01 0.30 -0.11 -0.55 8.28 7.93 1qypA1 THR 41 HA -0.15 0.11 0.73 -0.75 4.39 4.32 1qypA1 THR 41 HB -0.00 0.12 0.04 -0.04 4.32 4.44 1qypA1 THR 41 HG23 -0.52 -0.05 -0.17 -0.04 1.22 0.44 1qypA1 ILE 42 H -0.36 0.01 0.10 -0.55 8.25 7.45 1qypA1 ILE 42 HA -0.34 0.37 1.15 -0.75 4.18 4.61 1qypA1 ILE 42 HB -0.40 -0.21 0.17 -0.04 1.89 1.40 1qypA1 ILE 42 HG12 -0.06 0.10 -0.22 -0.04 1.49 1.26 1qypA1 ILE 42 HG13 -0.11 -0.14 -0.23 -0.04 1.21 0.69 1qypA1 ILE 42 HG23 -0.78 0.04 -0.21 -0.04 0.93 -0.06 1qypA1 ILE 42 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.72 1qypA1 PHE 43 H -0.92 0.34 0.19 -0.55 8.34 7.40 1qypA1 PHE 43 HA -0.90 0.33 0.86 -0.75 4.62 4.16 1qypA1 PHE 43 HB2 -1.83 -0.04 0.07 -0.04 3.15 1.32 1qypA1 PHE 43 HB3 -0.75 -0.02 -0.07 -0.04 3.06 2.19 1qypA1 PHE 43 HD2 -0.27 -0.02 -0.17 -0.04 7.28 6.78 1qypA1 PHE 43 HE2 -0.07 0.02 -0.11 -0.04 7.38 7.17 1qypA1 PHE 43 HZ -0.05 -0.02 -0.10 -0.04 7.32 7.11 1qypA1 TYR 44 H -1.27 0.20 0.04 -0.55 8.29 6.71 1qypA1 TYR 44 HA -0.52 0.52 0.94 -0.75 4.56 4.74 1qypA1 TYR 44 HB2 -2.40 -0.13 0.09 -0.04 3.06 0.58 1qypA1 TYR 44 HB3 -0.68 0.01 -0.10 -0.04 2.98 2.17 1qypA1 TYR 44 HD2 0.03 0.18 -0.08 -0.04 7.15 7.24 1qypA1 TYR 44 HE2 -0.01 -0.03 -0.12 -0.04 6.85 6.66 1qypA1 LYS 45 H 0.35 0.34 -0.05 -0.55 8.42 8.50 1qypA1 LYS 45 HA 0.03 0.29 0.75 -0.75 4.32 4.63 1qypA1 LYS 45 HB2 0.67 -0.00 0.06 -0.04 1.87 2.56 1qypA1 LYS 45 HB3 0.49 0.04 0.05 -0.04 1.79 2.34 1qypA1 LYS 45 HG2 0.22 0.00 -0.37 -0.04 1.46 1.27 1qypA1 LYS 45 HG3 0.46 -0.04 -0.21 -0.04 1.46 1.63 1qypA1 LYS 45 HD2 -0.15 0.00 -0.07 -0.04 1.69 1.44 1qypA1 LYS 45 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 1qypA1 LYS 45 HE2 0.12 0.02 -0.22 -0.04 2.99 2.87 1qypA1 LYS 45 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1qypA1 CYS 46 H 0.46 0.73 0.45 -0.55 8.50 9.59 1qypA1 CYS 46 HA 0.36 0.31 0.61 -0.75 4.58 5.11 1qypA1 CYS 46 HB2 0.51 0.09 0.12 -0.04 2.97 3.65 1qypA1 CYS 46 HB3 0.53 -0.04 0.35 -0.04 2.97 3.76 1qypA1 THR 47 H 0.08 0.60 0.13 -0.55 8.28 8.53 1qypA1 THR 47 HA 0.17 0.22 0.68 -0.75 4.39 4.70 1qypA1 THR 47 HB -0.10 0.05 0.13 -0.04 4.32 4.36 1qypA1 THR 47 HG23 -0.66 0.03 -0.24 -0.04 1.22 0.31 1qypA1 LYS 48 H 0.17 -0.01 -0.53 -0.55 8.42 7.50 1qypA1 LYS 48 HA 0.08 0.26 0.75 -0.75 4.32 4.66 1qypA1 LYS 48 HB2 0.07 0.05 -0.17 -0.04 1.87 1.79 1qypA1 LYS 48 HB3 0.10 -0.27 0.12 -0.04 1.79 1.70 1qypA1 LYS 48 HG2 0.05 0.00 -0.04 -0.04 1.46 1.43 1qypA1 LYS 48 HG3 0.06 0.06 -0.23 -0.04 1.46 1.31 1qypA1 LYS 48 HD2 0.05 0.05 0.07 -0.04 1.69 1.82 1qypA1 LYS 48 HD3 0.04 0.00 0.04 -0.04 1.68 1.73 1qypA1 LYS 48 HE2 0.03 0.00 -0.04 -0.04 2.99 2.95 1qypA1 LYS 48 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1qypA1 CYS 49 H 0.14 -0.03 0.13 -0.55 8.50 8.19 1qypA1 CYS 49 HA 0.09 0.24 0.64 -0.75 4.58 4.79 1qypA1 CYS 49 HB2 0.08 0.11 0.04 -0.04 2.97 3.17 1qypA1 CYS 49 HB3 0.08 -0.01 0.08 -0.04 2.97 3.08 1qypA1 GLY 50 H 0.21 -0.20 -0.06 -0.55 8.43 7.84 1qypA1 GLY 50 HA2 0.22 0.15 0.25 -0.51 4.01 4.12 1qypA1 GLY 50 HA3 0.14 0.21 0.66 -0.51 4.01 4.51 1qypA1 HIS 51 H 0.38 -0.04 0.19 -0.55 8.41 8.40 1qypA1 HIS 51 HA 0.23 0.28 0.92 -0.75 4.63 5.31 1qypA1 HIS 51 HB2 0.19 0.07 -0.09 -0.04 3.26 3.40 1qypA1 HIS 51 HB3 0.31 -0.18 0.13 -0.04 3.20 3.41 1qypA1 HIS 51 HD2 0.07 -0.17 -0.06 -0.04 6.97 6.76 1qypA1 HIS 51 HE1 0.21 0.07 0.01 -0.04 7.75 7.98 1qypA1 THR 52 H -0.02 0.25 0.18 -0.55 8.28 8.15 1qypA1 THR 52 HA -0.47 0.53 1.03 -0.75 4.39 4.73 1qypA1 THR 52 HB 0.18 -0.05 -0.34 -0.04 4.32 4.07 1qypA1 THR 52 HG23 0.29 0.01 -0.13 -0.04 1.22 1.35 1qypA1 TRP 53 H -1.21 0.24 0.19 -0.55 7.97 6.63 1qypA1 TRP 53 HA -0.11 0.22 0.87 -0.75 4.62 4.85 1qypA1 TRP 53 HB2 -0.09 -0.06 0.25 -0.04 3.23 3.29 1qypA1 TRP 53 HB3 -0.07 0.01 -0.02 -0.04 3.23 3.12 1qypA1 TRP 53 HD1 0.00 0.19 -0.01 -0.04 7.22 7.36 1qypA1 TRP 53 HE1 0.21 -0.01 -0.05 -0.04 10.20 10.31 1qypA1 TRP 53 HE3 -0.51 -0.19 -0.32 -0.04 7.59 6.53 1qypA1 TRP 53 HZ2 -0.01 -0.05 -0.14 -0.04 7.44 7.19 1qypA1 TRP 53 HZ3 0.03 -0.10 0.06 -0.04 7.13 7.09 1qypA1 TRP 53 HH2 0.08 -0.13 -0.17 -0.04 7.19 6.93 1qypA1 ARG 54 H 0.05 0.22 0.22 -0.55 8.46 8.40 1qypA1 ARG 54 HA -1.09 0.23 0.89 -0.75 4.34 3.62 1qypA1 ARG 54 HB2 -0.74 0.04 -0.04 -0.04 1.90 1.12 1qypA1 ARG 54 HB3 -1.35 0.02 -0.18 -0.04 1.80 0.25 1qypA1 ARG 54 HG2 -0.22 -0.13 0.04 -0.04 1.67 1.32 1qypA1 ARG 54 HG3 -0.31 0.08 0.04 -0.04 1.67 1.44 1qypA1 ARG 54 HD2 -0.30 0.00 -0.07 -0.04 3.22 2.80 1qypA1 ARG 54 HD3 -0.12 -0.01 -0.05 -0.04 3.22 3.00 1qypA1 SER 55 H -0.65 0.23 0.21 -0.55 8.46 7.70 1qypA1 SER 55 HA -0.01 0.21 0.77 -0.75 4.49 4.71 1qypA1 SER 55 HB2 -0.23 -0.29 0.29 -0.04 3.95 3.68 1qypA1 SER 55 HB3 0.11 0.05 0.17 -0.04 3.93 4.22 1qypA1 TYR 56 H 0.03 0.08 0.16 -0.55 8.29 8.01 1qypA1 TYR 56 HA -0.05 0.18 0.61 -0.75 4.56 4.55 1qypA1 TYR 56 HB2 -0.01 -0.04 -0.03 -0.04 3.06 2.94 1qypA1 TYR 56 HB3 -0.02 0.03 0.18 -0.04 2.98 3.13 1qypA1 TYR 56 HD2 -0.00 -0.07 -0.11 -0.04 7.15 6.93 1qypA1 TYR 56 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 1qypA1 GLU 57 H -0.05 -0.10 0.09 -0.55 8.60 7.98 1qypA1 GLU 57 HA 0.02 0.30 0.76 -0.75 4.29 4.62 1qypA1 GLU 57 HB2 -0.01 -0.10 0.05 -0.04 2.09 1.99 1qypA1 GLU 57 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1qypA1 GLU 57 HG2 0.04 0.20 -0.14 -0.04 2.34 2.39 1qypA1 GLU 57 HG3 0.04 -0.05 -0.13 -0.04 2.34 2.16