============================================================================= 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 8.499 1.827 -25.316 -99.200 -91.000 TYR 27 0.840 -4.230 9.198 -6.831 -99.200 -91.000 TRP 28 1.040 -7.910 3.757 -1.735 -99.200 -91.000 TRP6 28 1.020 -9.109 1.683 -1.752 -99.200 -91.000 TRP 29 1.040 -2.089 -0.223 -5.541 -99.200 -91.000 TRP6 29 1.020 -1.332 2.034 -5.274 -99.200 -91.000 PHE 43 1.000 3.053 -1.374 -2.518 -99.200 -91.000 TYR 44 0.840 -2.635 3.447 1.830 -99.200 -91.000 HIS 51 0.900 6.723 8.557 -1.816 -99.200 -91.000 TRP 53 1.040 2.411 5.484 1.936 -99.200 -91.000 TRP6 53 1.020 1.880 7.358 0.538 -99.200 -91.000 TYR 56 0.840 4.750 -4.667 5.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA9 GLY 1 HA2 -0.01 0.02 0.16 -0.51 4.01 3.68 1qypA9 GLY 1 HA3 0.04 -0.06 0.11 -0.51 4.01 3.59 1qypA9 SER 2 H 0.00 0.14 0.06 -0.55 8.46 8.11 1qypA9 SER 2 HA -0.01 -0.12 0.37 -0.75 4.49 3.98 1qypA9 SER 2 HB2 -0.05 0.04 0.24 -0.04 3.95 4.14 1qypA9 SER 2 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 1qypA9 HIS 3 H 0.10 0.06 -0.00 -0.55 8.41 8.02 1qypA9 HIS 3 HA -0.02 0.25 0.60 -0.75 4.63 4.71 1qypA9 HIS 3 HB2 -0.02 -0.07 0.04 -0.04 3.26 3.18 1qypA9 HIS 3 HB3 -0.02 0.02 -0.05 -0.04 3.20 3.12 1qypA9 HIS 3 HD2 -0.01 0.00 0.06 -0.04 6.97 6.98 1qypA9 HIS 3 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 1qypA9 MET 4 H 0.04 -0.09 -0.07 -0.55 8.47 7.80 1qypA9 MET 4 HA 0.02 0.30 0.81 -0.75 4.52 4.90 1qypA9 MET 4 HB2 0.01 -0.11 0.01 -0.04 2.15 2.02 1qypA9 MET 4 HB3 -0.01 0.04 0.06 -0.04 2.03 2.08 1qypA9 MET 4 HG2 0.01 0.10 0.04 -0.04 2.63 2.74 1qypA9 MET 4 HG3 0.03 -0.01 -0.19 -0.04 2.56 2.34 1qypA9 MET 4 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1qypA9 GLU 5 H -0.02 0.13 -0.31 -0.55 8.60 7.86 1qypA9 GLU 5 HA -0.05 0.01 0.29 -0.75 4.29 3.79 1qypA9 GLU 5 HB2 -0.04 0.32 -0.17 -0.04 2.09 2.17 1qypA9 GLU 5 HB3 -0.05 -0.03 0.16 -0.04 1.99 2.03 1qypA9 GLU 5 HG2 -0.03 -0.07 -0.35 -0.04 2.34 1.86 1qypA9 GLU 5 HG3 -0.02 0.02 -0.13 -0.04 2.34 2.17 1qypA9 GLN 6 H -0.04 -0.24 -0.73 -0.55 8.47 6.92 1qypA9 GLN 6 HA -0.06 -0.05 0.27 -0.75 4.36 3.77 1qypA9 GLN 6 HB2 -0.07 -0.09 -0.33 -0.04 2.15 1.62 1qypA9 GLN 6 HB3 -0.11 0.16 0.01 -0.04 2.02 2.04 1qypA9 GLN 6 HG2 -0.08 -0.09 0.06 -0.04 2.40 2.25 1qypA9 GLN 6 HG3 -0.07 -0.00 -0.04 -0.04 2.39 2.24 1qypA9 GLN 6 HE21 -0.11 0.02 -0.08 -0.04 6.97 6.76 1qypA9 GLN 6 HE22 -0.15 -0.04 -0.11 -0.04 7.69 7.35 1qypA9 ASP 7 H -0.09 0.11 0.04 -0.55 8.40 7.91 1qypA9 ASP 7 HA -0.12 0.22 0.75 -0.75 4.63 4.72 1qypA9 ASP 7 HB2 -0.11 0.00 0.20 -0.04 2.71 2.75 1qypA9 ASP 7 HB3 -0.08 -0.03 0.04 -0.04 2.70 2.58 1qypA9 LEU 8 H -0.19 0.24 -0.44 -0.55 8.37 7.44 1qypA9 LEU 8 HA -0.32 0.02 0.31 -0.75 4.35 3.61 1qypA9 LEU 8 HB2 -0.33 0.26 -0.16 -0.04 1.64 1.37 1qypA9 LEU 8 HB3 -0.49 -0.05 0.02 -0.04 1.64 1.08 1qypA9 LEU 8 HG -0.30 0.05 -0.17 -0.04 1.64 1.17 1qypA9 LEU 8 HD13 -0.38 0.01 -0.13 -0.04 0.93 0.39 1qypA9 LEU 8 HD23 -0.71 -0.00 -0.04 -0.04 0.89 0.09 1qypA9 LYS 9 H -0.30 0.13 0.06 -0.55 8.42 7.75 1qypA9 LYS 9 HA -0.14 0.10 0.56 -0.75 4.32 4.08 1qypA9 LYS 9 HB2 -0.14 -0.06 0.09 -0.04 1.87 1.72 1qypA9 LYS 9 HB3 -0.18 0.02 0.13 -0.04 1.79 1.72 1qypA9 LYS 9 HG2 -0.11 0.08 0.20 -0.04 1.46 1.59 1qypA9 LYS 9 HG3 -0.10 0.01 0.20 -0.04 1.46 1.52 1qypA9 LYS 9 HD2 -0.07 -0.01 0.06 -0.04 1.69 1.63 1qypA9 LYS 9 HD3 -0.09 -0.04 0.04 -0.04 1.68 1.56 1qypA9 LYS 9 HE2 -0.09 0.02 0.06 -0.04 2.99 2.94 1qypA9 LYS 9 HE3 -0.06 -0.00 0.05 -0.04 2.99 2.95 1qypA9 THR 10 H -0.24 0.14 -0.79 -0.55 8.28 6.85 1qypA9 THR 10 HA -0.20 -0.02 0.36 -0.75 4.39 3.78 1qypA9 THR 10 HB -0.10 -0.05 0.04 -0.04 4.32 4.16 1qypA9 THR 10 HG23 -0.11 0.05 -0.34 -0.04 1.22 0.78 1qypA9 LEU 11 H -0.18 0.19 0.16 -0.55 8.37 8.01 1qypA9 LEU 11 HA -0.21 0.12 0.63 -0.75 4.35 4.13 1qypA9 LEU 11 HB2 -0.45 0.17 0.06 -0.04 1.64 1.38 1qypA9 LEU 11 HB3 -0.27 0.07 -0.13 -0.04 1.64 1.27 1qypA9 LEU 11 HG -0.19 0.03 0.08 -0.04 1.64 1.51 1qypA9 LEU 11 HD13 -0.05 -0.05 -0.19 -0.04 0.93 0.60 1qypA9 LEU 11 HD23 -0.39 0.01 -0.36 -0.04 0.89 0.10 1qypA9 PRO 12 HA 0.08 0.05 0.38 -0.51 4.44 4.44 1qypA9 PRO 12 HB2 0.52 0.10 0.11 -0.04 2.28 2.97 1qypA9 PRO 12 HB3 0.19 0.01 0.18 -0.04 2.02 2.35 1qypA9 PRO 12 HG2 -0.10 0.06 0.07 -0.04 2.03 2.02 1qypA9 PRO 12 HG3 0.05 0.03 0.10 -0.04 2.03 2.18 1qypA9 PRO 12 HD2 -0.57 0.17 0.25 -0.04 3.68 3.48 1qypA9 PRO 12 HD3 -0.16 0.15 0.19 -0.04 3.65 3.79 1qypA9 THR 13 H 0.37 0.14 0.21 -0.55 8.28 8.45 1qypA9 THR 13 HA 0.51 0.13 0.96 -0.75 4.39 5.23 1qypA9 THR 13 HB 0.08 0.02 -0.02 -0.04 4.32 4.36 1qypA9 THR 13 HG23 0.06 0.02 -0.29 -0.04 1.22 0.98 1qypA9 THR 14 H 0.32 0.73 0.31 -0.55 8.28 9.08 1qypA9 THR 14 HA -0.03 0.14 0.86 -0.75 4.39 4.61 1qypA9 THR 14 HB -0.63 -0.00 -0.28 -0.04 4.32 3.37 1qypA9 THR 14 HG23 -0.20 0.06 -0.27 -0.04 1.22 0.77 1qypA9 LYS 15 H -0.08 0.14 0.13 -0.55 8.42 8.05 1qypA9 LYS 15 HA -0.02 0.09 0.71 -0.75 4.32 4.35 1qypA9 LYS 15 HB2 -0.06 -0.04 0.24 -0.04 1.87 1.97 1qypA9 LYS 15 HB3 -0.04 0.07 0.10 -0.04 1.79 1.88 1qypA9 LYS 15 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.32 1qypA9 LYS 15 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.45 1qypA9 LYS 15 HD2 -0.02 0.04 0.05 -0.04 1.69 1.72 1qypA9 LYS 15 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1qypA9 LYS 15 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1qypA9 LYS 15 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 1qypA9 ILE 16 H -0.01 0.23 0.25 -0.55 8.25 8.17 1qypA9 ILE 16 HA -0.06 0.13 0.58 -0.75 4.18 4.07 1qypA9 ILE 16 HB -0.22 0.01 -0.53 -0.04 1.89 1.10 1qypA9 ILE 16 HG12 0.21 0.08 0.01 -0.04 1.49 1.74 1qypA9 ILE 16 HG13 -0.05 0.00 0.10 -0.04 1.21 1.23 1qypA9 ILE 16 HG23 0.26 0.00 -0.39 -0.04 0.93 0.76 1qypA9 ILE 16 HD13 -0.46 0.00 -0.10 -0.04 0.88 0.28 1qypA9 THR 17 H -0.06 0.12 0.05 -0.55 8.28 7.85 1qypA9 THR 17 HA -0.04 0.39 0.83 -0.75 4.39 4.81 1qypA9 THR 17 HB -0.16 -0.04 -0.12 -0.04 4.32 3.96 1qypA9 THR 17 HG23 -0.06 0.13 0.05 -0.04 1.22 1.29 1qypA9 CYS 18 H -0.11 0.44 -0.02 -0.55 8.50 8.26 1qypA9 CYS 18 HA -0.65 0.29 0.90 -0.75 4.58 4.37 1qypA9 CYS 18 HB2 0.07 0.14 -0.07 -0.04 2.97 3.07 1qypA9 CYS 18 HB3 -0.00 -0.26 0.29 -0.04 2.97 2.96 1qypA9 PRO 19 HA -0.13 0.13 0.33 -0.51 4.44 4.26 1qypA9 PRO 19 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.19 1qypA9 PRO 19 HB3 -0.14 0.06 0.08 -0.04 2.02 1.99 1qypA9 PRO 19 HG2 -0.15 0.04 0.01 -0.04 2.03 1.89 1qypA9 PRO 19 HG3 -0.40 0.08 0.02 -0.04 2.03 1.70 1qypA9 PRO 19 HD2 -0.63 0.06 0.17 -0.04 3.68 3.24 1qypA9 PRO 19 HD3 -0.87 0.30 0.02 -0.04 3.65 3.06 1qypA9 LYS 20 H 0.00 -0.12 -0.68 -0.55 8.42 7.07 1qypA9 LYS 20 HA -0.12 0.21 0.61 -0.75 4.32 4.27 1qypA9 LYS 20 HB2 0.04 -0.09 0.07 -0.04 1.87 1.84 1qypA9 LYS 20 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1qypA9 LYS 20 HG2 -0.53 0.04 -0.05 -0.04 1.46 0.87 1qypA9 LYS 20 HG3 -0.68 0.00 -0.03 -0.04 1.46 0.71 1qypA9 LYS 20 HD2 -0.11 0.03 -0.04 -0.04 1.69 1.53 1qypA9 LYS 20 HD3 -0.08 0.01 -0.07 -0.04 1.68 1.49 1qypA9 LYS 20 HE2 -0.09 0.04 0.04 -0.04 2.99 2.94 1qypA9 LYS 20 HE3 -0.19 -0.01 -0.01 -0.04 2.99 2.75 1qypA9 CYS 21 H 0.03 -0.09 0.09 -0.55 8.50 7.99 1qypA9 CYS 21 HA -0.00 0.30 0.82 -0.75 4.58 4.94 1qypA9 CYS 21 HB2 0.03 0.10 0.11 -0.04 2.97 3.16 1qypA9 CYS 21 HB3 0.04 0.01 0.02 -0.04 2.97 3.00 1qypA9 GLY 22 H -0.02 0.14 0.07 -0.55 8.43 8.08 1qypA9 GLY 22 HA2 -0.05 0.10 0.37 -0.51 4.01 3.92 1qypA9 GLY 22 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 1qypA9 ASN 23 H 0.02 -0.16 -0.05 -0.55 8.53 7.79 1qypA9 ASN 23 HA 0.02 0.11 0.31 -0.75 4.76 4.45 1qypA9 ASN 23 HB2 0.07 -0.11 0.13 -0.04 2.88 2.93 1qypA9 ASN 23 HB3 0.08 0.06 0.02 -0.04 2.79 2.91 1qypA9 ASN 23 HD21 0.08 0.26 0.14 -0.04 7.03 7.47 1qypA9 ASN 23 HD22 0.03 0.14 -0.11 -0.04 7.74 7.75 1qypA9 ASP 24 H 0.02 0.08 0.20 -0.55 8.40 8.15 1qypA9 ASP 24 HA -0.01 0.22 0.93 -0.75 4.63 5.01 1qypA9 ASP 24 HB2 0.00 -0.06 0.12 -0.04 2.71 2.73 1qypA9 ASP 24 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.78 1qypA9 THR 25 H 0.04 -0.06 0.04 -0.55 8.28 7.75 1qypA9 THR 25 HA 0.02 0.01 0.91 -0.75 4.39 4.58 1qypA9 THR 25 HB -0.02 -0.08 -0.03 -0.04 4.32 4.15 1qypA9 THR 25 HG23 -0.02 0.08 0.03 -0.04 1.22 1.27 1qypA9 ALA 26 H 0.02 0.59 0.29 -0.55 8.40 8.75 1qypA9 ALA 26 HA -0.06 -0.08 0.62 -0.75 4.34 4.07 1qypA9 ALA 26 HB3 0.29 -0.00 -0.69 -0.04 1.41 0.96 1qypA9 TYR 27 H 0.10 1.04 0.26 -0.55 8.29 9.14 1qypA9 TYR 27 HA 0.27 0.12 0.69 -0.75 4.56 4.89 1qypA9 TYR 27 HB2 0.32 -0.14 0.09 -0.04 3.06 3.29 1qypA9 TYR 27 HB3 0.10 0.12 0.15 -0.04 2.98 3.31 1qypA9 TYR 27 HD2 0.09 0.13 0.02 -0.04 7.15 7.35 1qypA9 TYR 27 HE2 0.06 0.01 -0.04 -0.04 6.85 6.84 1qypA9 TRP 28 H 0.07 0.41 0.14 -0.55 7.97 8.03 1qypA9 TRP 28 HA -0.06 0.35 0.79 -0.75 4.62 4.95 1qypA9 TRP 28 HB2 0.25 -0.01 -0.12 -0.04 3.23 3.31 1qypA9 TRP 28 HB3 0.43 0.07 -0.43 -0.04 3.23 3.25 1qypA9 TRP 28 HD1 0.15 -0.13 -0.31 -0.04 7.22 6.89 1qypA9 TRP 28 HE1 0.11 0.09 -0.40 -0.04 10.20 9.96 1qypA9 TRP 28 HE3 0.08 0.03 -0.48 -0.04 7.59 7.18 1qypA9 TRP 28 HZ2 0.08 -0.01 -0.04 -0.04 7.44 7.43 1qypA9 TRP 28 HZ3 0.07 -0.02 -0.11 -0.04 7.13 7.03 1qypA9 TRP 28 HH2 0.07 -0.01 -0.03 -0.04 7.19 7.18 1qypA9 TRP 29 H -0.53 0.42 0.26 -0.55 7.97 7.57 1qypA9 TRP 29 HA -0.08 0.14 0.63 -0.75 4.62 4.55 1qypA9 TRP 29 HB2 -0.11 0.01 0.13 -0.04 3.23 3.22 1qypA9 TRP 29 HB3 -0.22 0.09 -0.21 -0.04 3.23 2.84 1qypA9 TRP 29 HD1 -0.07 0.22 -0.18 -0.04 7.22 7.15 1qypA9 TRP 29 HE1 -0.26 0.00 -0.12 -0.04 10.20 9.79 1qypA9 TRP 29 HE3 -0.05 -0.13 -0.42 -0.04 7.59 6.95 1qypA9 TRP 29 HZ2 -0.09 0.02 -0.15 -0.04 7.44 7.18 1qypA9 TRP 29 HZ3 0.06 -0.20 -0.30 -0.04 7.13 6.65 1qypA9 TRP 29 HH2 -0.05 -0.02 -0.31 -0.04 7.19 6.76 1qypA9 GLU 30 H 0.24 0.15 0.18 -0.55 8.60 8.62 1qypA9 GLU 30 HA -0.01 0.23 0.95 -0.75 4.29 4.70 1qypA9 GLU 30 HB2 0.08 0.03 -0.03 -0.04 2.09 2.13 1qypA9 GLU 30 HB3 0.14 0.00 -0.05 -0.04 1.99 2.03 1qypA9 GLU 30 HG2 0.14 0.01 0.04 -0.04 2.34 2.49 1qypA9 GLU 30 HG3 0.14 -0.04 0.14 -0.04 2.34 2.54 1qypA9 MET 31 H 0.07 0.76 0.36 -0.55 8.47 9.11 1qypA9 MET 31 HA 0.11 0.14 0.89 -0.75 4.52 4.91 1qypA9 MET 31 HB2 0.25 0.06 -0.04 -0.04 2.15 2.38 1qypA9 MET 31 HB3 0.14 -0.00 -0.09 -0.04 2.03 2.03 1qypA9 MET 31 HG2 0.15 0.11 0.06 -0.04 2.63 2.91 1qypA9 MET 31 HG3 0.11 -0.05 -0.21 -0.04 2.56 2.37 1qypA9 MET 31 HE3 -0.82 -0.01 -0.08 -0.04 2.10 1.15 1qypA9 GLN 32 H 0.06 0.20 0.16 -0.55 8.47 8.34 1qypA9 GLN 32 HA 0.05 0.02 0.82 -0.75 4.36 4.50 1qypA9 GLN 32 HB2 0.03 0.03 0.17 -0.04 2.15 2.34 1qypA9 GLN 32 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 1qypA9 GLN 32 HG2 0.03 0.03 -0.02 -0.04 2.40 2.40 1qypA9 GLN 32 HG3 0.04 -0.05 -0.23 -0.04 2.39 2.11 1qypA9 GLN 32 HE21 0.05 0.00 -0.11 -0.04 6.97 6.87 1qypA9 GLN 32 HE22 0.04 0.04 0.01 -0.04 7.69 7.73 1qypA9 THR 33 H 0.05 0.07 0.15 -0.55 8.28 7.99 1qypA9 THR 33 HA 0.05 0.21 0.85 -0.75 4.39 4.75 1qypA9 THR 33 HB 0.09 0.05 0.03 -0.04 4.32 4.44 1qypA9 THR 33 HG23 0.13 0.03 -0.36 -0.04 1.22 0.98 1qypA9 ARG 34 H 0.04 0.21 0.21 -0.55 8.46 8.37 1qypA9 ARG 34 HA 0.02 0.16 0.63 -0.75 4.34 4.39 1qypA9 ARG 34 HB2 0.04 -0.03 -0.14 -0.04 1.90 1.72 1qypA9 ARG 34 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 1qypA9 ARG 34 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1qypA9 ARG 34 HG3 0.02 0.17 0.21 -0.04 1.67 2.03 1qypA9 ARG 34 HD2 0.05 -0.29 -0.63 -0.04 3.22 2.31 1qypA9 ARG 34 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.08 1qypA9 ALA 35 H 0.00 0.19 0.14 -0.55 8.40 8.18 1qypA9 ALA 35 HA -0.02 0.08 0.72 -0.75 4.34 4.37 1qypA9 ALA 35 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1qypA9 GLY 36 H -0.06 0.05 -0.08 -0.55 8.43 7.79 1qypA9 GLY 36 HA2 -0.04 0.09 0.42 -0.51 4.01 3.97 1qypA9 GLY 36 HA3 -0.06 0.10 0.30 -0.51 4.01 3.84 1qypA9 ASP 37 H -0.05 0.13 0.06 -0.55 8.40 7.99 1qypA9 ASP 37 HA -0.06 0.01 0.33 -0.75 4.63 4.16 1qypA9 ASP 37 HB2 -0.11 0.30 -0.07 -0.04 2.71 2.79 1qypA9 ASP 37 HB3 -0.07 0.01 0.18 -0.04 2.70 2.78 1qypA9 GLU 38 H -0.11 -0.29 -0.75 -0.55 8.60 6.90 1qypA9 GLU 38 HA -0.12 0.20 0.43 -0.75 4.29 4.04 1qypA9 GLU 38 HB2 -0.30 -0.08 -0.06 -0.04 2.09 1.61 1qypA9 GLU 38 HB3 -0.35 0.24 -0.30 -0.04 1.99 1.54 1qypA9 GLU 38 HG2 -0.27 -0.13 -0.22 -0.04 2.34 1.69 1qypA9 GLU 38 HG3 -0.33 -0.12 0.02 -0.04 2.34 1.87 1qypA9 PRO 39 HA -0.03 -0.03 0.44 -0.51 4.44 4.30 1qypA9 PRO 39 HB2 -0.01 0.07 0.01 -0.04 2.28 2.31 1qypA9 PRO 39 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.02 1qypA9 PRO 39 HG2 -0.02 0.09 0.05 -0.04 2.03 2.11 1qypA9 PRO 39 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.99 1qypA9 PRO 39 HD2 -0.05 0.26 0.04 -0.04 3.68 3.88 1qypA9 PRO 39 HD3 -0.06 -0.05 -0.06 -0.04 3.65 3.45 1qypA9 SER 40 H 0.00 0.02 0.21 -0.55 8.46 8.14 1qypA9 SER 40 HA 0.03 0.05 0.57 -0.75 4.49 4.39 1qypA9 SER 40 HB2 0.01 0.01 -0.71 -0.04 3.95 3.22 1qypA9 SER 40 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 1qypA9 THR 41 H 0.07 0.45 0.34 -0.55 8.28 8.59 1qypA9 THR 41 HA -0.01 0.14 0.72 -0.75 4.39 4.48 1qypA9 THR 41 HB 0.20 0.00 0.08 -0.04 4.32 4.56 1qypA9 THR 41 HG23 -0.15 -0.03 -0.06 -0.04 1.22 0.93 1qypA9 ILE 42 H -0.21 -0.04 0.26 -0.55 8.25 7.70 1qypA9 ILE 42 HA -0.30 0.38 1.18 -0.75 4.18 4.68 1qypA9 ILE 42 HB -0.33 -0.17 0.19 -0.04 1.89 1.54 1qypA9 ILE 42 HG12 -0.04 0.07 -0.16 -0.04 1.49 1.31 1qypA9 ILE 42 HG13 -0.07 0.05 -0.23 -0.04 1.21 0.92 1qypA9 ILE 42 HG23 -0.71 0.02 -0.22 -0.04 0.93 -0.02 1qypA9 ILE 42 HD13 0.03 -0.00 -0.12 -0.04 0.88 0.75 1qypA9 PHE 43 H -0.95 0.31 0.16 -0.55 8.34 7.30 1qypA9 PHE 43 HA -0.85 0.32 0.89 -0.75 4.62 4.23 1qypA9 PHE 43 HB2 -1.64 -0.04 0.05 -0.04 3.15 1.49 1qypA9 PHE 43 HB3 -0.64 -0.01 -0.07 -0.04 3.06 2.31 1qypA9 PHE 43 HD2 -0.22 -0.01 -0.20 -0.04 7.28 6.82 1qypA9 PHE 43 HE2 -0.02 -0.02 -0.15 -0.04 7.38 7.15 1qypA9 PHE 43 HZ -0.01 -0.00 -0.11 -0.04 7.32 7.16 1qypA9 TYR 44 H -1.21 0.21 0.04 -0.55 8.29 6.77 1qypA9 TYR 44 HA -0.51 0.49 0.93 -0.75 4.56 4.71 1qypA9 TYR 44 HB2 -2.46 -0.12 0.07 -0.04 3.06 0.50 1qypA9 TYR 44 HB3 -0.72 0.01 -0.11 -0.04 2.98 2.12 1qypA9 TYR 44 HD2 0.02 0.16 -0.12 -0.04 7.15 7.17 1qypA9 TYR 44 HE2 0.00 -0.01 -0.13 -0.04 6.85 6.66 1qypA9 LYS 45 H 0.41 0.34 -0.06 -0.55 8.42 8.55 1qypA9 LYS 45 HA 0.03 0.32 0.81 -0.75 4.32 4.73 1qypA9 LYS 45 HB2 0.68 -0.01 0.01 -0.04 1.87 2.51 1qypA9 LYS 45 HB3 0.52 0.02 -0.00 -0.04 1.79 2.29 1qypA9 LYS 45 HG2 0.24 0.02 -0.40 -0.04 1.46 1.28 1qypA9 LYS 45 HG3 0.47 -0.04 -0.23 -0.04 1.46 1.62 1qypA9 LYS 45 HD2 -0.02 0.01 -0.13 -0.04 1.69 1.51 1qypA9 LYS 45 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.52 1qypA9 LYS 45 HE2 0.10 -0.00 -0.11 -0.04 2.99 2.93 1qypA9 LYS 45 HE3 0.18 -0.04 -0.36 -0.04 2.99 2.73 1qypA9 CYS 46 H 0.46 0.75 0.43 -0.55 8.50 9.59 1qypA9 CYS 46 HA 0.31 0.28 0.65 -0.75 4.58 5.06 1qypA9 CYS 46 HB2 0.47 0.10 0.12 -0.04 2.97 3.62 1qypA9 CYS 46 HB3 0.51 -0.03 0.35 -0.04 2.97 3.76 1qypA9 THR 47 H -0.02 0.46 0.07 -0.55 8.28 8.24 1qypA9 THR 47 HA 0.15 0.19 0.57 -0.75 4.39 4.54 1qypA9 THR 47 HB -0.17 0.06 0.12 -0.04 4.32 4.29 1qypA9 THR 47 HG23 -0.81 0.00 -0.17 -0.04 1.22 0.21 1qypA9 LYS 48 H 0.16 0.07 -0.64 -0.55 8.42 7.46 1qypA9 LYS 48 HA 0.09 0.26 0.76 -0.75 4.32 4.67 1qypA9 LYS 48 HB2 0.07 0.05 -0.22 -0.04 1.87 1.72 1qypA9 LYS 48 HB3 0.10 -0.28 0.12 -0.04 1.79 1.69 1qypA9 LYS 48 HG2 0.06 0.05 -0.17 -0.04 1.46 1.36 1qypA9 LYS 48 HG3 0.05 0.09 0.03 -0.04 1.46 1.59 1qypA9 LYS 48 HD2 0.05 -0.16 -0.01 -0.04 1.69 1.52 1qypA9 LYS 48 HD3 0.04 0.06 -0.05 -0.04 1.68 1.69 1qypA9 LYS 48 HE2 0.03 0.05 -0.01 -0.04 2.99 3.01 1qypA9 LYS 48 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 1qypA9 CYS 49 H 0.13 -0.00 0.12 -0.55 8.50 8.20 1qypA9 CYS 49 HA 0.09 0.21 0.58 -0.75 4.58 4.71 1qypA9 CYS 49 HB2 0.08 0.11 0.04 -0.04 2.97 3.17 1qypA9 CYS 49 HB3 0.08 -0.02 0.08 -0.04 2.97 3.07 1qypA9 GLY 50 H 0.21 -0.17 -0.12 -0.55 8.43 7.79 1qypA9 GLY 50 HA2 0.23 0.13 0.27 -0.51 4.01 4.13 1qypA9 GLY 50 HA3 0.15 0.20 0.62 -0.51 4.01 4.47 1qypA9 HIS 51 H 0.38 0.02 0.20 -0.55 8.41 8.47 1qypA9 HIS 51 HA 0.23 0.29 0.92 -0.75 4.63 5.31 1qypA9 HIS 51 HB2 0.18 0.10 -0.12 -0.04 3.26 3.38 1qypA9 HIS 51 HB3 0.30 -0.19 0.11 -0.04 3.20 3.38 1qypA9 HIS 51 HD2 0.03 -0.25 -0.04 -0.04 6.97 6.67 1qypA9 HIS 51 HE1 0.20 0.07 0.02 -0.04 7.75 7.99 1qypA9 THR 52 H 0.09 0.26 0.19 -0.55 8.28 8.27 1qypA9 THR 52 HA -0.43 0.53 1.07 -0.75 4.39 4.81 1qypA9 THR 52 HB 0.20 -0.05 -0.34 -0.04 4.32 4.09 1qypA9 THR 52 HG23 0.30 0.01 -0.17 -0.04 1.22 1.32 1qypA9 TRP 53 H -1.15 0.22 0.19 -0.55 7.97 6.69 1qypA9 TRP 53 HA -0.09 0.21 0.82 -0.75 4.62 4.81 1qypA9 TRP 53 HB2 -0.10 -0.07 0.24 -0.04 3.23 3.25 1qypA9 TRP 53 HB3 -0.10 0.03 -0.06 -0.04 3.23 3.06 1qypA9 TRP 53 HD1 0.00 0.25 0.00 -0.04 7.22 7.44 1qypA9 TRP 53 HE1 0.17 0.00 -0.07 -0.04 10.20 10.26 1qypA9 TRP 53 HE3 -0.57 -0.18 -0.37 -0.04 7.59 6.43 1qypA9 TRP 53 HZ2 -0.04 -0.06 -0.17 -0.04 7.44 7.13 1qypA9 TRP 53 HZ3 -0.02 -0.08 0.05 -0.04 7.13 7.04 1qypA9 TRP 53 HH2 0.05 -0.13 -0.20 -0.04 7.19 6.87 1qypA9 ARG 54 H 0.12 0.22 0.20 -0.55 8.46 8.44 1qypA9 ARG 54 HA -0.95 0.28 0.98 -0.75 4.34 3.89 1qypA9 ARG 54 HB2 -0.48 -0.09 0.01 -0.04 1.90 1.29 1qypA9 ARG 54 HB3 -0.90 0.05 -0.16 -0.04 1.80 0.75 1qypA9 ARG 54 HG2 -0.18 -0.08 0.08 -0.04 1.67 1.44 1qypA9 ARG 54 HG3 -0.25 0.06 -0.11 -0.04 1.67 1.33 1qypA9 ARG 54 HD2 -0.87 0.04 -0.07 -0.04 3.22 2.28 1qypA9 ARG 54 HD3 -0.41 0.00 -0.07 -0.04 3.22 2.70 1qypA9 SER 55 H -0.42 0.28 0.33 -0.55 8.46 8.11 1qypA9 SER 55 HA 0.17 0.17 0.69 -0.75 4.49 4.78 1qypA9 SER 55 HB2 -0.12 -0.14 0.21 -0.04 3.95 3.86 1qypA9 SER 55 HB3 0.11 0.02 0.09 -0.04 3.93 4.11 1qypA9 TYR 56 H 0.04 -0.07 0.14 -0.55 8.29 7.85 1qypA9 TYR 56 HA -0.07 0.04 0.30 -0.75 4.56 4.08 1qypA9 TYR 56 HB2 -0.05 -0.06 -0.62 -0.04 3.06 2.29 1qypA9 TYR 56 HB3 -0.02 0.08 0.10 -0.04 2.98 3.10 1qypA9 TYR 56 HD2 -0.06 -0.05 0.03 -0.04 7.15 7.02 1qypA9 TYR 56 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.74 1qypA9 GLU 57 H 0.02 -0.18 -0.75 -0.55 8.60 7.15 1qypA9 GLU 57 HA -0.01 0.26 0.69 -0.75 4.29 4.47 1qypA9 GLU 57 HB2 0.06 0.23 -0.18 -0.04 2.09 2.15 1qypA9 GLU 57 HB3 0.04 -0.08 0.00 -0.04 1.99 1.92 1qypA9 GLU 57 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1qypA9 GLU 57 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32