============================================================================= 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 -1.693 -0.391 -26.797 -99.200 -91.000 TYR 27 0.840 -4.382 9.010 -6.953 -99.200 -91.000 TRP 28 1.040 -7.917 3.736 -1.815 -99.200 -91.000 TRP6 28 1.020 -9.081 1.666 -2.137 -99.200 -91.000 TRP 29 1.040 -1.873 -0.127 -5.472 -99.200 -91.000 TRP6 29 1.020 -1.235 2.169 -5.223 -99.200 -91.000 PHE 43 1.000 3.205 -1.232 -2.347 -99.200 -91.000 TYR 44 0.840 -2.613 3.430 1.896 -99.200 -91.000 HIS 51 0.900 6.798 8.274 -2.009 -99.200 -91.000 TRP 53 1.040 2.414 5.519 1.992 -99.200 -91.000 TRP6 53 1.020 1.907 7.424 0.630 -99.200 -91.000 TYR 56 0.840 4.213 -1.118 8.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA12 GLY 1 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 1qypA12 GLY 1 HA3 -0.00 -0.04 0.21 -0.51 4.01 3.67 1qypA12 SER 2 H -0.01 0.17 0.13 -0.55 8.46 8.20 1qypA12 SER 2 HA 0.03 0.17 0.72 -0.75 4.49 4.65 1qypA12 SER 2 HB2 -0.00 -0.03 -0.08 -0.04 3.95 3.79 1qypA12 SER 2 HB3 0.01 -0.03 0.07 -0.04 3.93 3.95 1qypA12 HIS 3 H 0.10 0.17 0.04 -0.55 8.41 8.18 1qypA12 HIS 3 HA -0.03 0.19 0.76 -0.75 4.63 4.80 1qypA12 HIS 3 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.28 1qypA12 HIS 3 HB3 -0.03 0.00 0.26 -0.04 3.20 3.39 1qypA12 HIS 3 HD2 -0.02 0.03 -0.07 -0.04 6.97 6.87 1qypA12 HIS 3 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 1qypA12 MET 4 H -0.09 0.34 -0.25 -0.55 8.47 7.93 1qypA12 MET 4 HA -0.06 0.12 0.91 -0.75 4.52 4.74 1qypA12 MET 4 HB2 -0.05 -0.01 0.01 -0.04 2.15 2.05 1qypA12 MET 4 HB3 -0.07 0.09 -0.02 -0.04 2.03 1.99 1qypA12 MET 4 HG2 -0.03 0.08 -0.09 -0.04 2.63 2.55 1qypA12 MET 4 HG3 -0.01 -0.16 -0.45 -0.04 2.56 1.90 1qypA12 MET 4 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.00 1qypA12 GLU 5 H -0.09 0.11 0.07 -0.55 8.60 8.14 1qypA12 GLU 5 HA -0.12 -0.00 0.32 -0.75 4.29 3.74 1qypA12 GLU 5 HB2 -0.09 0.00 0.15 -0.04 2.09 2.10 1qypA12 GLU 5 HB3 -0.10 -0.03 -0.04 -0.04 1.99 1.78 1qypA12 GLU 5 HG2 -0.10 0.02 0.04 -0.04 2.34 2.26 1qypA12 GLU 5 HG3 -0.08 0.03 0.04 -0.04 2.34 2.28 1qypA12 GLN 6 H -0.09 0.08 0.07 -0.55 8.47 7.98 1qypA12 GLN 6 HA -0.11 0.21 0.84 -0.75 4.36 4.55 1qypA12 GLN 6 HB2 -0.07 -0.01 0.15 -0.04 2.15 2.18 1qypA12 GLN 6 HB3 -0.08 0.15 -0.06 -0.04 2.02 1.99 1qypA12 GLN 6 HG2 -0.07 0.04 0.06 -0.04 2.40 2.39 1qypA12 GLN 6 HG3 -0.07 -0.07 0.14 -0.04 2.39 2.34 1qypA12 GLN 6 HE21 -0.04 -0.00 0.08 -0.04 6.97 6.96 1qypA12 GLN 6 HE22 -0.06 -0.02 0.32 -0.04 7.69 7.89 1qypA12 ASP 7 H -0.13 0.21 -0.04 -0.55 8.40 7.90 1qypA12 ASP 7 HA -0.08 0.24 0.88 -0.75 4.63 4.91 1qypA12 ASP 7 HB2 -0.10 0.01 -0.02 -0.04 2.71 2.55 1qypA12 ASP 7 HB3 -0.08 -0.12 0.11 -0.04 2.70 2.57 1qypA12 LEU 8 H -0.09 0.14 0.15 -0.55 8.37 8.02 1qypA12 LEU 8 HA -0.33 0.24 0.84 -0.75 4.35 4.34 1qypA12 LEU 8 HB2 -0.08 -0.00 0.01 -0.04 1.64 1.53 1qypA12 LEU 8 HB3 -0.30 0.05 0.12 -0.04 1.64 1.47 1qypA12 LEU 8 HG -0.14 -0.11 -0.67 -0.04 1.64 0.68 1qypA12 LEU 8 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1qypA12 LEU 8 HD23 -0.30 0.01 -0.03 -0.04 0.89 0.53 1qypA12 LYS 9 H -0.09 -0.01 0.04 -0.55 8.42 7.81 1qypA12 LYS 9 HA 0.03 0.17 0.54 -0.75 4.32 4.30 1qypA12 LYS 9 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 1qypA12 LYS 9 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.82 1qypA12 LYS 9 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 1qypA12 LYS 9 HG3 -0.07 -0.06 -0.08 -0.04 1.46 1.22 1qypA12 LYS 9 HD2 -0.04 -0.01 -0.16 -0.04 1.69 1.43 1qypA12 LYS 9 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.60 1qypA12 LYS 9 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1qypA12 LYS 9 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1qypA12 THR 10 H -0.15 -0.03 -0.76 -0.55 8.28 6.80 1qypA12 THR 10 HA -0.05 0.19 0.75 -0.75 4.39 4.53 1qypA12 THR 10 HB -0.11 -0.07 0.08 -0.04 4.32 4.18 1qypA12 THR 10 HG23 -0.09 -0.02 -0.30 -0.04 1.22 0.77 1qypA12 LEU 11 H -0.12 0.04 0.05 -0.55 8.37 7.78 1qypA12 LEU 11 HA -0.25 0.01 0.43 -0.75 4.35 3.78 1qypA12 LEU 11 HB2 -0.15 0.25 0.20 -0.04 1.64 1.89 1qypA12 LEU 11 HB3 -0.22 0.00 0.03 -0.04 1.64 1.41 1qypA12 LEU 11 HG -0.25 -0.25 -0.67 -0.04 1.64 0.42 1qypA12 LEU 11 HD13 -0.51 0.01 -0.11 -0.04 0.93 0.29 1qypA12 LEU 11 HD23 -0.27 0.01 0.00 -0.04 0.89 0.59 1qypA12 PRO 12 HA 0.06 0.03 0.36 -0.51 4.44 4.38 1qypA12 PRO 12 HB2 0.60 0.07 -0.03 -0.04 2.28 2.88 1qypA12 PRO 12 HB3 0.22 0.01 0.11 -0.04 2.02 2.31 1qypA12 PRO 12 HG2 -0.62 0.06 0.11 -0.04 2.03 1.54 1qypA12 PRO 12 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1qypA12 PRO 12 HD2 -0.64 0.15 0.26 -0.04 3.68 3.41 1qypA12 PRO 12 HD3 -0.20 0.04 0.20 -0.04 3.65 3.65 1qypA12 THR 13 H 0.20 0.07 0.18 -0.55 8.28 8.19 1qypA12 THR 13 HA 0.30 0.12 0.92 -0.75 4.39 4.98 1qypA12 THR 13 HB -0.06 0.01 -0.05 -0.04 4.32 4.18 1qypA12 THR 13 HG23 -0.38 0.02 -0.14 -0.04 1.22 0.67 1qypA12 THR 14 H 0.32 0.77 0.32 -0.55 8.28 9.14 1qypA12 THR 14 HA 0.02 0.15 0.86 -0.75 4.39 4.66 1qypA12 THR 14 HB -0.46 0.02 -0.21 -0.04 4.32 3.62 1qypA12 THR 14 HG23 -0.20 0.05 -0.25 -0.04 1.22 0.78 1qypA12 LYS 15 H -0.08 0.13 0.13 -0.55 8.42 8.05 1qypA12 LYS 15 HA -0.02 0.10 0.74 -0.75 4.32 4.38 1qypA12 LYS 15 HB2 -0.06 -0.03 0.22 -0.04 1.87 1.96 1qypA12 LYS 15 HB3 -0.03 0.07 0.10 -0.04 1.79 1.89 1qypA12 LYS 15 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.43 1qypA12 LYS 15 HG3 -0.02 0.01 0.05 -0.04 1.46 1.45 1qypA12 LYS 15 HD2 -0.01 0.10 0.04 -0.04 1.69 1.77 1qypA12 LYS 15 HD3 -0.00 -0.04 -0.30 -0.04 1.68 1.29 1qypA12 LYS 15 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1qypA12 LYS 15 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 1qypA12 ILE 16 H -0.00 0.28 0.26 -0.55 8.25 8.24 1qypA12 ILE 16 HA -0.05 0.11 0.53 -0.75 4.18 4.02 1qypA12 ILE 16 HB -0.20 0.03 -0.57 -0.04 1.89 1.11 1qypA12 ILE 16 HG12 0.28 0.06 0.03 -0.04 1.49 1.83 1qypA12 ILE 16 HG13 -0.01 0.01 0.11 -0.04 1.21 1.27 1qypA12 ILE 16 HG23 0.27 -0.01 -0.43 -0.04 0.93 0.73 1qypA12 ILE 16 HD13 -0.37 0.00 -0.09 -0.04 0.88 0.38 1qypA12 THR 17 H -0.01 0.15 0.06 -0.55 8.28 7.93 1qypA12 THR 17 HA -0.01 0.34 0.84 -0.75 4.39 4.80 1qypA12 THR 17 HB -0.14 -0.03 -0.12 -0.04 4.32 3.99 1qypA12 THR 17 HG23 -0.05 0.10 0.04 -0.04 1.22 1.27 1qypA12 CYS 18 H -0.07 0.46 0.04 -0.55 8.50 8.38 1qypA12 CYS 18 HA -0.59 0.29 0.92 -0.75 4.58 4.45 1qypA12 CYS 18 HB2 0.13 0.12 0.01 -0.04 2.97 3.19 1qypA12 CYS 18 HB3 0.02 -0.27 0.33 -0.04 2.97 3.01 1qypA12 PRO 19 HA -0.13 0.14 0.34 -0.51 4.44 4.27 1qypA12 PRO 19 HB2 -0.10 0.05 -0.00 -0.04 2.28 2.19 1qypA12 PRO 19 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 1qypA12 PRO 19 HG2 -0.21 0.03 0.03 -0.04 2.03 1.83 1qypA12 PRO 19 HG3 -0.45 0.08 0.04 -0.04 2.03 1.65 1qypA12 PRO 19 HD2 -0.57 0.04 0.19 -0.04 3.68 3.30 1qypA12 PRO 19 HD3 -0.98 0.36 0.13 -0.04 3.65 3.12 1qypA12 LYS 20 H -0.05 -0.16 -0.74 -0.55 8.42 6.91 1qypA12 LYS 20 HA -0.10 0.25 0.74 -0.75 4.32 4.45 1qypA12 LYS 20 HB2 -0.12 -0.07 0.04 -0.04 1.87 1.68 1qypA12 LYS 20 HB3 -0.02 -0.09 0.07 -0.04 1.79 1.71 1qypA12 LYS 20 HG2 -0.23 0.09 -0.01 -0.04 1.46 1.27 1qypA12 LYS 20 HG3 -0.63 -0.00 -0.05 -0.04 1.46 0.73 1qypA12 LYS 20 HD2 -0.09 0.04 -0.05 -0.04 1.69 1.55 1qypA12 LYS 20 HD3 -0.04 -0.07 -0.10 -0.04 1.68 1.44 1qypA12 LYS 20 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.85 1qypA12 LYS 20 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.90 1qypA12 CYS 21 H 0.03 -0.09 0.11 -0.55 8.50 8.00 1qypA12 CYS 21 HA 0.00 0.26 0.71 -0.75 4.58 4.79 1qypA12 CYS 21 HB2 0.03 0.11 0.07 -0.04 2.97 3.14 1qypA12 CYS 21 HB3 0.05 -0.00 0.07 -0.04 2.97 3.04 1qypA12 GLY 22 H -0.00 -0.11 0.11 -0.55 8.43 7.88 1qypA12 GLY 22 HA2 -0.03 0.15 0.36 -0.51 4.01 3.97 1qypA12 GLY 22 HA3 -0.01 0.22 0.86 -0.51 4.01 4.57 1qypA12 ASN 23 H 0.04 -0.20 0.13 -0.55 8.53 7.94 1qypA12 ASN 23 HA 0.03 0.14 0.35 -0.75 4.76 4.53 1qypA12 ASN 23 HB2 0.09 -0.07 0.10 -0.04 2.88 2.95 1qypA12 ASN 23 HB3 0.11 -0.02 0.09 -0.04 2.79 2.94 1qypA12 ASN 23 HD21 0.05 0.06 0.04 -0.04 7.03 7.13 1qypA12 ASN 23 HD22 0.04 0.16 0.03 -0.04 7.74 7.93 1qypA12 ASP 24 H 0.03 0.10 0.21 -0.55 8.40 8.19 1qypA12 ASP 24 HA 0.00 0.22 0.98 -0.75 4.63 5.08 1qypA12 ASP 24 HB2 0.01 -0.05 0.13 -0.04 2.71 2.75 1qypA12 ASP 24 HB3 0.00 -0.00 0.18 -0.04 2.70 2.84 1qypA12 THR 25 H 0.06 -0.07 0.07 -0.55 8.28 7.80 1qypA12 THR 25 HA 0.03 0.00 0.91 -0.75 4.39 4.58 1qypA12 THR 25 HB -0.01 -0.08 0.01 -0.04 4.32 4.20 1qypA12 THR 25 HG23 -0.03 0.06 0.00 -0.04 1.22 1.22 1qypA12 ALA 26 H 0.03 0.61 0.27 -0.55 8.40 8.77 1qypA12 ALA 26 HA 0.05 0.02 0.56 -0.75 4.34 4.22 1qypA12 ALA 26 HB3 0.25 -0.03 -0.72 -0.04 1.41 0.87 1qypA12 TYR 27 H 0.30 0.98 0.27 -0.55 8.29 9.28 1qypA12 TYR 27 HA 0.18 0.13 0.58 -0.75 4.56 4.70 1qypA12 TYR 27 HB2 0.34 -0.18 0.11 -0.04 3.06 3.30 1qypA12 TYR 27 HB3 0.10 0.06 0.09 -0.04 2.98 3.19 1qypA12 TYR 27 HD2 0.05 0.22 0.04 -0.04 7.15 7.42 1qypA12 TYR 27 HE2 0.04 0.00 0.02 -0.04 6.85 6.87 1qypA12 TRP 28 H -0.03 0.42 0.19 -0.55 7.97 8.00 1qypA12 TRP 28 HA -0.12 0.32 0.80 -0.75 4.62 4.87 1qypA12 TRP 28 HB2 0.27 -0.03 -0.09 -0.04 3.23 3.34 1qypA12 TRP 28 HB3 0.32 0.07 -0.38 -0.04 3.23 3.20 1qypA12 TRP 28 HD1 0.09 -0.17 -0.22 -0.04 7.22 6.88 1qypA12 TRP 28 HE1 0.07 -0.00 -0.74 -0.04 10.20 9.49 1qypA12 TRP 28 HE3 0.09 0.01 -0.56 -0.04 7.59 7.10 1qypA12 TRP 28 HZ2 0.07 -0.03 -0.04 -0.04 7.44 7.40 1qypA12 TRP 28 HZ3 0.08 -0.05 -0.07 -0.04 7.13 7.05 1qypA12 TRP 28 HH2 0.06 -0.02 -0.01 -0.04 7.19 7.18 1qypA12 TRP 29 H -0.60 0.40 0.28 -0.55 7.97 7.50 1qypA12 TRP 29 HA 0.07 0.16 0.73 -0.75 4.62 4.83 1qypA12 TRP 29 HB2 -0.08 0.01 0.15 -0.04 3.23 3.27 1qypA12 TRP 29 HB3 -0.19 0.07 -0.14 -0.04 3.23 2.92 1qypA12 TRP 29 HD1 -0.09 0.15 -0.23 -0.04 7.22 7.02 1qypA12 TRP 29 HE1 -0.31 0.00 -0.12 -0.04 10.20 9.74 1qypA12 TRP 29 HE3 -0.07 -0.10 -0.35 -0.04 7.59 7.03 1qypA12 TRP 29 HZ2 -0.06 0.02 -0.15 -0.04 7.44 7.21 1qypA12 TRP 29 HZ3 0.04 -0.17 -0.27 -0.04 7.13 6.69 1qypA12 TRP 29 HH2 -0.07 -0.04 -0.30 -0.04 7.19 6.74 1qypA12 GLU 30 H 0.27 0.17 0.20 -0.55 8.60 8.70 1qypA12 GLU 30 HA -0.01 0.28 1.18 -0.75 4.29 4.99 1qypA12 GLU 30 HB2 0.07 0.01 0.03 -0.04 2.09 2.16 1qypA12 GLU 30 HB3 0.14 -0.03 -0.06 -0.04 1.99 2.00 1qypA12 GLU 30 HG2 0.17 -0.05 0.11 -0.04 2.34 2.52 1qypA12 GLU 30 HG3 0.12 0.01 -0.09 -0.04 2.34 2.34 1qypA12 MET 31 H 0.06 0.80 0.47 -0.55 8.47 9.26 1qypA12 MET 31 HA 0.08 0.18 0.92 -0.75 4.52 4.95 1qypA12 MET 31 HB2 0.14 -0.01 0.07 -0.04 2.15 2.31 1qypA12 MET 31 HB3 0.06 -0.03 -0.06 -0.04 2.03 1.96 1qypA12 MET 31 HG2 -0.00 0.05 -0.01 -0.04 2.63 2.63 1qypA12 MET 31 HG3 -0.01 -0.03 -0.23 -0.04 2.56 2.25 1qypA12 MET 31 HE3 -1.19 0.01 -0.09 -0.04 2.10 0.78 1qypA12 GLN 32 H 0.04 0.19 0.07 -0.55 8.47 8.22 1qypA12 GLN 32 HA 0.04 0.21 0.68 -0.75 4.36 4.54 1qypA12 GLN 32 HB2 0.02 0.08 0.08 -0.04 2.15 2.29 1qypA12 GLN 32 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1qypA12 GLN 32 HG2 0.02 -0.07 0.14 -0.04 2.40 2.45 1qypA12 GLN 32 HG3 0.01 0.03 0.12 -0.04 2.39 2.51 1qypA12 GLN 32 HE21 0.04 -0.08 0.03 -0.04 6.97 6.92 1qypA12 GLN 32 HE22 0.03 0.02 0.03 -0.04 7.69 7.73 1qypA12 THR 33 H 0.04 0.24 -0.06 -0.55 8.28 7.96 1qypA12 THR 33 HA 0.03 0.17 0.73 -0.75 4.39 4.56 1qypA12 THR 33 HB 0.05 -0.04 -0.08 -0.04 4.32 4.21 1qypA12 THR 33 HG23 0.06 -0.05 -0.04 -0.04 1.22 1.15 1qypA12 ARG 34 H 0.03 0.06 0.11 -0.55 8.46 8.11 1qypA12 ARG 34 HA 0.02 0.19 0.73 -0.75 4.34 4.53 1qypA12 ARG 34 HB2 0.03 -0.08 -0.06 -0.04 1.90 1.75 1qypA12 ARG 34 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 1qypA12 ARG 34 HG2 0.02 0.02 0.11 -0.04 1.67 1.78 1qypA12 ARG 34 HG3 0.03 0.07 -0.23 -0.04 1.67 1.49 1qypA12 ARG 34 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1qypA12 ARG 34 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1qypA12 ALA 35 H 0.02 0.07 0.10 -0.55 8.40 8.04 1qypA12 ALA 35 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 1qypA12 ALA 35 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.31 1qypA12 GLY 36 H 0.01 0.08 0.14 -0.55 8.43 8.11 1qypA12 GLY 36 HA2 0.01 0.29 0.79 -0.51 4.01 4.59 1qypA12 GLY 36 HA3 0.01 -0.00 0.28 -0.51 4.01 3.79 1qypA12 ASP 37 H 0.02 -0.03 -0.02 -0.55 8.40 7.82 1qypA12 ASP 37 HA 0.01 0.17 0.73 -0.75 4.63 4.79 1qypA12 ASP 37 HB2 0.01 -0.07 0.20 -0.04 2.71 2.82 1qypA12 ASP 37 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1qypA12 GLU 38 H 0.02 0.07 -0.01 -0.55 8.60 8.14 1qypA12 GLU 38 HA 0.03 0.06 0.27 -0.75 4.29 3.89 1qypA12 GLU 38 HB2 0.03 0.15 0.24 -0.04 2.09 2.47 1qypA12 GLU 38 HB3 0.03 -0.11 -0.47 -0.04 1.99 1.39 1qypA12 GLU 38 HG2 0.04 -0.00 -0.28 -0.04 2.34 2.06 1qypA12 GLU 38 HG3 0.05 -0.04 -0.15 -0.04 2.34 2.16 1qypA12 PRO 39 HA 0.03 0.03 0.34 -0.51 4.44 4.33 1qypA12 PRO 39 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 1qypA12 PRO 39 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1qypA12 PRO 39 HG2 0.01 0.01 0.06 -0.04 2.03 2.08 1qypA12 PRO 39 HG3 0.01 0.08 0.04 -0.04 2.03 2.13 1qypA12 PRO 39 HD2 0.02 -0.12 0.14 -0.04 3.68 3.68 1qypA12 PRO 39 HD3 0.03 0.20 0.04 -0.04 3.65 3.87 1qypA12 SER 40 H 0.01 0.07 0.05 -0.55 8.46 8.04 1qypA12 SER 40 HA 0.02 0.02 0.45 -0.75 4.49 4.22 1qypA12 SER 40 HB2 0.03 0.28 -0.53 -0.04 3.95 3.68 1qypA12 SER 40 HB3 0.04 0.13 0.29 -0.04 3.93 4.35 1qypA12 THR 41 H 0.03 0.36 0.31 -0.55 8.28 8.44 1qypA12 THR 41 HA -0.03 0.18 0.81 -0.75 4.39 4.59 1qypA12 THR 41 HB 0.18 -0.03 0.06 -0.04 4.32 4.49 1qypA12 THR 41 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1qypA12 ILE 42 H -0.23 0.13 0.12 -0.55 8.25 7.72 1qypA12 ILE 42 HA -0.28 0.38 1.23 -0.75 4.18 4.76 1qypA12 ILE 42 HB -0.36 -0.04 0.13 -0.04 1.89 1.57 1qypA12 ILE 42 HG12 -0.05 0.12 -0.12 -0.04 1.49 1.40 1qypA12 ILE 42 HG13 -0.08 -0.16 -0.37 -0.04 1.21 0.56 1qypA12 ILE 42 HG23 -0.69 0.02 -0.19 -0.04 0.93 0.04 1qypA12 ILE 42 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.69 1qypA12 PHE 43 H -0.92 0.27 0.17 -0.55 8.34 7.30 1qypA12 PHE 43 HA -0.85 0.31 0.90 -0.75 4.62 4.22 1qypA12 PHE 43 HB2 -1.42 -0.05 0.06 -0.04 3.15 1.70 1qypA12 PHE 43 HB3 -0.53 -0.01 -0.06 -0.04 3.06 2.41 1qypA12 PHE 43 HD2 -0.19 -0.06 -0.23 -0.04 7.28 6.76 1qypA12 PHE 43 HE2 -0.01 -0.02 -0.14 -0.04 7.38 7.17 1qypA12 PHE 43 HZ 0.01 -0.00 -0.10 -0.04 7.32 7.19 1qypA12 TYR 44 H -1.28 0.15 0.03 -0.55 8.29 6.65 1qypA12 TYR 44 HA -0.57 0.52 0.94 -0.75 4.56 4.69 1qypA12 TYR 44 HB2 -2.42 -0.14 0.11 -0.04 3.06 0.57 1qypA12 TYR 44 HB3 -0.65 0.02 -0.10 -0.04 2.98 2.21 1qypA12 TYR 44 HD2 0.02 0.14 -0.05 -0.04 7.15 7.22 1qypA12 TYR 44 HE2 -0.04 -0.00 -0.12 -0.04 6.85 6.65 1qypA12 LYS 45 H 0.37 0.32 -0.07 -0.55 8.42 8.49 1qypA12 LYS 45 HA 0.07 0.27 0.57 -0.75 4.32 4.48 1qypA12 LYS 45 HB2 0.69 0.00 0.05 -0.04 1.87 2.57 1qypA12 LYS 45 HB3 0.51 0.05 0.06 -0.04 1.79 2.37 1qypA12 LYS 45 HG2 0.23 -0.04 -0.39 -0.04 1.46 1.22 1qypA12 LYS 45 HG3 0.41 -0.01 -0.19 -0.04 1.46 1.63 1qypA12 LYS 45 HD2 -0.11 0.02 -0.11 -0.04 1.69 1.45 1qypA12 LYS 45 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.56 1qypA12 LYS 45 HE2 0.15 -0.08 -0.13 -0.04 2.99 2.88 1qypA12 LYS 45 HE3 0.13 0.01 -0.36 -0.04 2.99 2.74 1qypA12 CYS 46 H 0.47 0.70 0.45 -0.55 8.50 9.57 1qypA12 CYS 46 HA 0.39 0.31 0.60 -0.75 4.58 5.13 1qypA12 CYS 46 HB2 0.52 0.09 0.12 -0.04 2.97 3.66 1qypA12 CYS 46 HB3 0.58 0.00 0.34 -0.04 2.97 3.85 1qypA12 THR 47 H 0.10 0.53 0.13 -0.55 8.28 8.50 1qypA12 THR 47 HA 0.20 0.22 0.70 -0.75 4.39 4.75 1qypA12 THR 47 HB -0.09 0.06 0.11 -0.04 4.32 4.37 1qypA12 THR 47 HG23 -0.43 0.01 -0.29 -0.04 1.22 0.47 1qypA12 LYS 48 H 0.18 0.08 -0.43 -0.55 8.42 7.71 1qypA12 LYS 48 HA 0.09 0.22 0.60 -0.75 4.32 4.47 1qypA12 LYS 48 HB2 0.08 0.11 -0.25 -0.04 1.87 1.77 1qypA12 LYS 48 HB3 0.11 -0.30 0.08 -0.04 1.79 1.64 1qypA12 LYS 48 HG2 0.06 -0.01 -0.13 -0.04 1.46 1.34 1qypA12 LYS 48 HG3 0.06 0.09 0.01 -0.04 1.46 1.58 1qypA12 LYS 48 HD2 0.04 0.01 -0.02 -0.04 1.69 1.69 1qypA12 LYS 48 HD3 0.05 -0.09 -0.11 -0.04 1.68 1.49 1qypA12 LYS 48 HE2 0.03 0.04 -0.07 -0.04 2.99 2.95 1qypA12 LYS 48 HE3 0.03 0.02 -0.03 -0.04 2.99 2.98 1qypA12 CYS 49 H 0.14 -0.01 0.11 -0.55 8.50 8.20 1qypA12 CYS 49 HA 0.09 0.22 0.60 -0.75 4.58 4.74 1qypA12 CYS 49 HB2 0.08 0.12 0.04 -0.04 2.97 3.17 1qypA12 CYS 49 HB3 0.08 -0.02 0.08 -0.04 2.97 3.07 1qypA12 GLY 50 H 0.21 -0.19 -0.11 -0.55 8.43 7.79 1qypA12 GLY 50 HA2 0.21 0.12 0.27 -0.51 4.01 4.10 1qypA12 GLY 50 HA3 0.14 0.21 0.62 -0.51 4.01 4.47 1qypA12 HIS 51 H 0.39 0.06 0.19 -0.55 8.41 8.50 1qypA12 HIS 51 HA 0.24 0.26 0.87 -0.75 4.63 5.25 1qypA12 HIS 51 HB2 0.20 0.11 -0.17 -0.04 3.26 3.36 1qypA12 HIS 51 HB3 0.34 -0.19 0.10 -0.04 3.20 3.40 1qypA12 HIS 51 HD2 0.17 -0.15 -0.07 -0.04 6.97 6.87 1qypA12 HIS 51 HE1 0.21 0.05 -0.03 -0.04 7.75 7.93 1qypA12 THR 52 H -0.02 0.25 0.15 -0.55 8.28 8.11 1qypA12 THR 52 HA -0.48 0.58 1.01 -0.75 4.39 4.75 1qypA12 THR 52 HB 0.32 -0.04 -0.34 -0.04 4.32 4.22 1qypA12 THR 52 HG23 0.24 0.01 -0.02 -0.04 1.22 1.41 1qypA12 TRP 53 H -1.21 0.23 0.19 -0.55 7.97 6.64 1qypA12 TRP 53 HA -0.11 0.24 0.90 -0.75 4.62 4.89 1qypA12 TRP 53 HB2 -0.05 -0.08 0.27 -0.04 3.23 3.33 1qypA12 TRP 53 HB3 -0.03 0.02 0.01 -0.04 3.23 3.20 1qypA12 TRP 53 HD1 0.02 0.16 0.01 -0.04 7.22 7.36 1qypA12 TRP 53 HE1 0.24 0.01 -0.03 -0.04 10.20 10.37 1qypA12 TRP 53 HE3 -0.39 -0.18 -0.28 -0.04 7.59 6.70 1qypA12 TRP 53 HZ2 0.01 -0.06 -0.13 -0.04 7.44 7.22 1qypA12 TRP 53 HZ3 0.12 -0.11 0.20 -0.04 7.13 7.30 1qypA12 TRP 53 HH2 0.10 -0.14 -0.15 -0.04 7.19 6.96 1qypA12 ARG 54 H 0.14 0.22 0.24 -0.55 8.46 8.50 1qypA12 ARG 54 HA -1.05 0.28 0.96 -0.75 4.34 3.78 1qypA12 ARG 54 HB2 -0.57 -0.05 0.02 -0.04 1.90 1.26 1qypA12 ARG 54 HB3 -1.05 0.06 -0.20 -0.04 1.80 0.57 1qypA12 ARG 54 HG2 0.10 -0.01 0.08 -0.04 1.67 1.81 1qypA12 ARG 54 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.62 1qypA12 ARG 54 HD2 -0.07 -0.17 0.04 -0.04 3.22 2.98 1qypA12 ARG 54 HD3 0.08 0.05 0.07 -0.04 3.22 3.38 1qypA12 SER 55 H -0.51 0.34 0.25 -0.55 8.46 8.00 1qypA12 SER 55 HA -0.15 0.18 0.80 -0.75 4.49 4.57 1qypA12 SER 55 HB2 -0.26 -0.14 0.24 -0.04 3.95 3.74 1qypA12 SER 55 HB3 -0.05 0.03 0.15 -0.04 3.93 4.02 1qypA12 TYR 56 H 0.02 0.11 -0.40 -0.55 8.29 7.47 1qypA12 TYR 56 HA -0.06 -0.01 0.36 -0.75 4.56 4.10 1qypA12 TYR 56 HB2 -0.03 -0.01 0.08 -0.04 3.06 3.06 1qypA12 TYR 56 HB3 -0.06 -0.04 0.08 -0.04 2.98 2.92 1qypA12 TYR 56 HD2 -0.02 0.04 -0.21 -0.04 7.15 6.91 1qypA12 TYR 56 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 1qypA12 GLU 57 H 0.13 0.04 0.11 -0.55 8.60 8.34 1qypA12 GLU 57 HA -0.04 0.24 0.66 -0.75 4.29 4.40 1qypA12 GLU 57 HB2 -0.04 0.13 -0.15 -0.04 2.09 1.99 1qypA12 GLU 57 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1qypA12 GLU 57 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.37 1qypA12 GLU 57 HG3 -0.03 0.02 0.02 -0.04 2.34 2.30